format-version: 1.2 date: 25:07:2010 10:15 auto-generated-by: OBO-Edit 2.0 synonymtypedef: BRAND_NAME "BRAND NAME" synonymtypedef: FORMULA "FORMULA" synonymtypedef: InChI "InChI" synonymtypedef: InChIKey "InChIKey" synonymtypedef: INN "INN" synonymtypedef: IUPAC_NAME "IUPAC NAME" synonymtypedef: SMILES "SMILES" default-namespace: chebi_ontology remark: ChEBI subsumes and replaces the Chemical Ontology first remark: developed by Michael Ashburner & Pankaj Jaiswal. remark: Author: ChEBI curation team remark: ChEBI Release version 70 remark: For any queries contact chebi-help@ebi.ac.uk [Term] id: CHEBI:100 name: (-)-medicarpin alt_id: CHEBI:507156 def: "A medicarpin that has formula C16H14O4." [] synonym: "(-)-Medicarpin" EXACT [KEGG COMPOUND:] synonym: "(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc4cc(OC)ccc24" RELATED SMILES [ChEBI:] synonym: "C16H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSRJSISNDPOJOP-BBRMVZONBK" RELATED InChIKey [ChEBI:] synonym: "medicarpin" RELATED [ChemIDplus:] xref: Beilstein:1257009 "Beilstein Registry Number" xref: ChemIDplus:32383-76-9 "CAS Registry Number" xref: KEGG COMPOUND:32383-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C10503 "KEGG COMPOUND" is_a: CHEBI:16114 ! medicarpin relationship: is_enantiomer_of CHEBI:6714 ! (+)-medicarpin [Term] id: CHEBI:10003 name: vistamycin alt_id: CHEBI:472440 def: "An amino cyclitol glycoside that has formula C17H34N4O10." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSKGQURZWSPSBC-VVPCINPTBH" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Ribostamycin" RELATED [KEGG COMPOUND:] synonym: "Vistamycin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:25546-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C01759 "KEGG COMPOUND" is_a: CHEBI:22479 ! amino cyclitol glycoside [Term] id: CHEBI:10015 name: vobasine synonym: "3-oxovobasan-17-oic acid, methyl ester" RELATED [ChemIDplus:] synonym: "[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c([nH]c4ccccc34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYPMTMPLTVSOBU-WGRGEXIDBZ" RELATED InChIKey [ChEBI:] synonym: "methyl 3-oxovobasan-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vobasine" EXACT [KEGG COMPOUND:] xref: Beilstein:95955 "Beilstein Registry Number" xref: ChemIDplus:2134-83-0 "CAS Registry Number" xref: KEGG COMPOUND:2134-83-0 "CAS Registry Number" xref: KEGG COMPOUND:C09253 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36372 ! vobasan [Term] id: CHEBI:10016 name: vobtusine def: "A vinca alkaloid that has formula C43H50N4O6." [] synonym: "[H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O" RELATED SMILES [ChEBI:] synonym: "C43H50N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIMPGJMHQMBXKL-OPDPKHDKBD" RELATED InChIKey [ChEBI:] synonym: "vobtusine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4641215 "Beilstein Registry Number" xref: Beilstein:77486 "Beilstein Registry Number" xref: ChemIDplus:19772-79-3 "CAS Registry Number" xref: KEGG COMPOUND:19772-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C09254 "KEGG COMPOUND" is_a: CHEBI:27288 ! vinca alkaloid is_a: CHEBI:38481 ! alkaloid ester is_a: CHEBI:38482 ! indole alkaloid fundamental parent [Term] id: CHEBI:10023 name: voriconazole alt_id: CHEBI:127308 def: "A triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp." [] synonym: "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaR,betaS)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" RELATED [ChemIDplus:] synonym: "(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" RELATED [ChEBI:] synonym: "C16H14F3N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCEHBSKCWLPMDN-MGPLVRAMBL" RELATED InChIKey [ChEBI:] synonym: "VCZ" RELATED [DrugBank:] synonym: "voriconazole" RELATED INN [KEGG DRUG:] xref: Beilstein:7694998 "Beilstein Registry Number" xref: ChemIDplus:137234-62-9 "CAS Registry Number" xref: DrugBank:137234-62-9 "CAS Registry Number" xref: DrugBank:DB00582 "DrugBank" xref: KEGG COMPOUND:137234-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C07622 "KEGG COMPOUND" xref: KEGG DRUG:137234-62-9 "CAS Registry Number" xref: KEGG DRUG:D00578 "KEGG DRUG" xref: Patent:EP440372 "Patent" xref: Patent:US5278175 "Patent" is_a: CHEBI:35727 ! triazoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:39447 ! pyrimidines relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:100241 name: ciprofloxacin alt_id: CHEBI:102718 alt_id: CHEBI:3717 alt_id: CHEBI:409960 alt_id: CHEBI:41638 alt_id: CHEBI:478210 alt_id: CHEBI:479974 def: "Quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. A second generation fluoroquinolone antibacterial, it works by interfering with the enzymes that cause DNA to rewind after being copied, so stopping DNA and protein synthesis." [] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid" RELATED [PDBeChem:] synonym: "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid" RELATED [ChEMBL:] synonym: "C17H18FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ciprofloxacin" EXACT [ChEMBL:] synonym: "ciprofloxacin" RELATED INN [ChemIDplus:] synonym: "Ciprofloxacin" EXACT [KEGG COMPOUND:] synonym: "ciprofloxacine" RELATED INN [ChemIDplus:] synonym: "ciprofloxacino" RELATED INN [ChemIDplus:] synonym: "ciprofloxacinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYSWGUAQZAJSOK-MPIMZMORCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:3568352 "Beilstein Registry Number" xref: ChEMBL:10397494 "PubMed citation" xref: ChEMBL:10737746 "PubMed citation" xref: ChemIDplus:85721-33-1 "CAS Registry Number" xref: DrugBank:DB00537 "DrugBank" xref: KEGG COMPOUND:85721-33-1 "CAS Registry Number" xref: KEGG DRUG:D00186 "KEGG DRUG" xref: Patent:DE3142854 "Patent" xref: Patent:US4670444 "Patent" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:36709 ! aminoquinoline is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50750 ! topoisomerase II inhibitor relationship: has_role CHEBI:53559 ! topoisomerase IV inhibitor [Term] id: CHEBI:10033 name: warfarin alt_id: CHEBI:101210 alt_id: CHEBI:494165 synonym: "(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine" RELATED [ChemIDplus:] synonym: "1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone" RELATED [ChemIDplus:] synonym: "2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-" RELATED [ChemIDplus:] synonym: "3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin" RELATED [ChEBI:] synonym: "CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "Coumafene" RELATED [ChemIDplus:] synonym: "InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJVWKTKQMONHTI-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Warf 10" RELATED BRAND_NAME [DrugBank:] synonym: "warfarin" RELATED INN [ChemIDplus:] synonym: "warfarina" RELATED INN [ChemIDplus:] synonym: "warfarine" RELATED INN [ChemIDplus:] synonym: "warfarinum" RELATED INN [ChemIDplus:] synonym: "Zoocoumarin" RELATED [ChemIDplus:] xref: Beilstein:1293536 "Beilstein Registry Number" xref: DrugBank:DB00682 "DrugBank" xref: Patent:US2427578 "Patent" xref: Patent:US2765321 "Patent" xref: Patent:US2777859 "Patent" xref: Patent:US3239529 "Patent" is_a: CHEBI:38445 ! chromenone relationship: has_role CHEBI:33288 ! rodenticide relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:50390 ! NAD(P)H:quinone oxidoreductase inhibitor relationship: is_conjugate_acid_of CHEBI:50393 ! warfarin(1-) [Term] id: CHEBI:10034 name: warfarin sodium def: "An organic sodium salt that has formula C19H15NaO4." [] synonym: "(+-)-Warfarin sodium" RELATED [ChemIDplus:] synonym: "3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "C19H15NaO4" RELATED FORMULA [ChEBI:] synonym: "C19H15O4.Na" RELATED FORMULA [ChEBI:] synonym: "Coumadin" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/fC19H15O4.Na/h21h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KYITYFHKDODNCQ-ALHFSIHCCN" RELATED InChIKey [ChEBI:] synonym: "Jantoven" RELATED BRAND_NAME [DrugBank:] synonym: "Maveran" RELATED BRAND_NAME [DrugBank:] synonym: "sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium coumadin" RELATED [ChemIDplus:] synonym: "Sodium warfarin" RELATED [ChemIDplus:] xref: Beilstein:5469050 "Beilstein Registry Number" xref: ChemIDplus:129-06-6 "CAS Registry Number" xref: DrugBank:DB00682 "DrugBank" xref: KEGG DRUG:D00564 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:50393 ! warfarin(1-) [Term] id: CHEBI:10050 name: XV638 is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46948 ! diazepanone is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:10056 name: xanomeline alt_id: CHEBI:126653 def: "A tetrahydropyridine that has formula C14H23N3OS." [] synonym: "5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCOc1nsnc1C2=CCCN(C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JOLJIIDDOBNFHW-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "LY 246708" RELATED [IUPHAR:] synonym: "Xanomeline" EXACT [KEGG COMPOUND:] synonym: "xanomeline" RELATED INN [ChemIDplus:] xref: Beilstein:5480228 "Beilstein Registry Number" xref: ChemIDplus:131986-45-3 "CAS Registry Number" xref: KEGG COMPOUND:131986-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C11767 "KEGG COMPOUND" xref: KEGG DRUG:D06330 "KEGG DRUG" xref: Patent:EP384288 "Patent" xref: Patent:US5043345 "Patent" xref: Patent:WO9429303 "Patent" is_a: CHEBI:26921 ! tetrahydropyridine is_a: CHEBI:38099 ! thiadiazoles relationship: has_role CHEBI:35941 ! serotonergic agonist relationship: has_role CHEBI:38325 ! muscarinic agonist [Term] id: CHEBI:10057 name: 9H-xanthene alt_id: CHEBI:616136 def: "A xanthene that has formula C13H10O." [] synonym: "10H-9-oxaanthracene" RELATED [ChemIDplus:] synonym: "9H-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1c2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:] synonym: "dibenzo[a,e]pyran" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GJCOSYZMQJWQCA-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Xanthan" RELATED [KEGG COMPOUND:] synonym: "Xanthene" RELATED [KEGG COMPOUND:] xref: Beilstein:133939 "Beilstein Registry Number" xref: ChemIDplus:92-83-1 "CAS Registry Number" xref: Gmelin:83576 "Gmelin Registry Number" xref: KEGG COMPOUND:92-83-1 "CAS Registry Number" xref: KEGG COMPOUND:C01464 "KEGG COMPOUND" xref: NIST Chemistry WebBook:92-83-1 "CAS Registry Number" is_a: CHEBI:36440 ! xanthene relationship: is_tautomer_of CHEBI:36441 ! 3H-xanthene relationship: is_tautomer_of CHEBI:36442 ! 4aH-xanthene [Term] id: CHEBI:100822 name: \{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine alt_id: CHEBI:51211 synonym: "CC(C)NCC(O)COc1ccccc1CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZJSJFMUHDSTF-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35681 ! secondary alcohol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:100885 name: 6-hydroxy-1,3-benzothiazole-2-sulfonamide alt_id: CHEBI:46475 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:100925 name: (2S)-3-(3-pyridyl)propyl 1-(3,3-dimethyl-1,2-dioxopentyl)pyrrolidine-2-carboxylate alt_id: CHEBI:42871 is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46668 ! amino acid ester is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:10093 name: yohimbine alt_id: CHEBI:115191 def: "An indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina." [] synonym: "(+)-yohimbine" RELATED [NIST Chemistry WebBook:] synonym: "(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "aphrodine" RELATED [ChemIDplus:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "corynine" RELATED [ChemIDplus:] synonym: "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGXFZZNTVWLAY-SCYLSFHTBA" RELATED InChIKey [ChEBI:] synonym: "Johimbin" RELATED [ChEBI:] synonym: "methyl 17alpha-hydroxyyohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Quebrachin" RELATED [ChemIDplus:] synonym: "quebrachine" RELATED [ChemIDplus:] synonym: "yohimbic acid methyl ester" RELATED [ChemIDplus:] synonym: "Yohimbin" RELATED [ChemIDplus:] synonym: "Yohimbine" EXACT [KEGG COMPOUND:] xref: Beilstein:4720812 "Beilstein Registry Number" xref: Beilstein:97276 "Beilstein Registry Number" xref: ChemIDplus:146-48-5 "CAS Registry Number" xref: KEGG COMPOUND:146-48-5 "CAS Registry Number" xref: KEGG COMPOUND:C09256 "KEGG COMPOUND" xref: KEGG DRUG:D08685 "KEGG DRUG" xref: NIST Chemistry WebBook:146-48-5 "CAS Registry Number" is_a: CHEBI:48565 ! methyl 17-hydroxy-20xi-yohimban-16-carboxylate relationship: has_functional_parent CHEBI:35633 ! yohimbic acid relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:100971 name: 5-amino-1,3,4-thiadiazole-2-sulfonamide alt_id: CHEBI:39704 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:10099 name: N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide def: "The dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36)." [] synonym: "C23H29N3O6" RELATED FORMULA [ChEBI:] synonym: "Cbz-Tyr-Leu-NHOH" RELATED [KEGG COMPOUND:] synonym: "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20-/m0/s1/f/h24-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBHTVSIBHATTHP-QMVXEHHLDF" RELATED InChIKey [ChEBI:] synonym: "N-[(benzyloxy)carbonyl]-L-tyrosyl-L-leucine hydroxamic acid" RELATED [ChEBI:] synonym: "N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Z-L-Tyr-L-Leu-NHOH" RELATED [ChEBI:] synonym: "Z-Tyr-Leu-NHOH" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02203 "KEGG COMPOUND" is_a: CHEBI:46761 ! dipeptide relationship: has_role CHEBI:59107 ! metalloendopeptidase inhibitor [Term] id: CHEBI:1010 name: 2-amino-5-oxohexanoate def: "An alpha-amino-acid anion that has formula C6H10NO3." [] synonym: "2-amino-5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-5-oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H10NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1/fC6H10NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSIJECNNZVKMJG-BVCVBBBOCH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05825 "KEGG COMPOUND" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:19450 ! 2-amino-5-oxohexanoic acid [Term] id: CHEBI:10100 name: zafirlukast alt_id: CHEBI:121523 def: "An indole that has formula C31H33N3O6S." [] synonym: "4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide" RELATED [ChEBI:] synonym: "Accolate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C31H33N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate" RELATED [ChemIDplus:] synonym: "cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)/f/h32-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEEZWCHGZNKEEK-MJHPXVFFCO" RELATED InChIKey [ChEBI:] synonym: "zafirlukast" RELATED INN [ChemIDplus:] xref: Beilstein:3641829 "Beilstein Registry Number" xref: ChemIDplus:107753-78-6 "CAS Registry Number" xref: DrugBank:DB00549 "DrugBank" xref: KEGG COMPOUND:107753-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C07206 "KEGG COMPOUND" xref: KEGG DRUG:D00411 "KEGG DRUG" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:24828 ! indoles is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:10101 name: zalcitabine alt_id: CHEBI:165494 def: "A pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase." [] synonym: "2',3'-Dideoxycytidine" RELATED [KEGG COMPOUND:] synonym: "2',3'-dideoxycytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" RELATED [IUPAC:] synonym: "C9H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DDC" RELATED [DrugBank:] synonym: "DDCYD" RELATED [DrugBank:] synonym: "Dideoxycytidine" RELATED [DrugBank:] synonym: "InChI=1/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1/f/h10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WREGKURFCTUGRC-KTIMGQRGDP" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "zalcitabine" RELATED INN [KEGG DRUG:] xref: Beilstein:654956 "Beilstein Registry Number" xref: ChemIDplus:7481-89-2 "CAS Registry Number" xref: DrugBank:7481-89-2 "CAS Registry Number" xref: DrugBank:DB00943 "DrugBank" xref: KEGG COMPOUND:7481-89-2 "CAS Registry Number" xref: KEGG COMPOUND:C07207 "KEGG COMPOUND" xref: KEGG DRUG:7481-89-2 "CAS Registry Number" xref: KEGG DRUG:D00412 "KEGG DRUG" is_a: CHEBI:48441 ! pyrimidine 2',3'-dideoxyribonucleoside relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:36044 ! antiviral drug relationship: has_role CHEBI:53756 ! HIV-1 reverse transcriptase inhibitor [Term] id: CHEBI:10102 name: zaleplon def: "A pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position." [] synonym: "3'-(3-Cyanopyrazolo(1,5-a)pyrimidin-7-yl)-N-ethylacetanilide" RELATED [ChemIDplus:] synonym: "C17H15N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNXMJYCHXQEGX-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "zaleplon" RELATED INN [KEGG DRUG:] xref: Beilstein:8153844 "Beilstein Registry Number" xref: ChemIDplus:151319-34-5 "CAS Registry Number" xref: DrugBank:151319-34-5 "CAS Registry Number" xref: DrugBank:DB00962 "DrugBank" xref: KEGG COMPOUND:151319-34-5 "CAS Registry Number" xref: KEGG COMPOUND:C07484 "KEGG COMPOUND" xref: KEGG DRUG:151319-34-5 "CAS Registry Number" xref: KEGG DRUG:D00530 "KEGG DRUG" xref: NIST Chemistry WebBook:151319-34-5 "CAS Registry Number" xref: Patent:US4626538 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38669 ! pyrazolopyrimidine relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:10110 name: zidovudine alt_id: CHEBI:619601 def: "A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase." [] synonym: "3'-azido-3'-deoxythymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Azidothymidine" RELATED [ChemIDplus:] synonym: "AZT" RELATED [KEGG COMPOUND:] synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBOMLICNUCNMMY-XTRDCWLADC" RELATED InChIKey [ChEBI:] synonym: "Zidovudin" RELATED [ChemIDplus:] synonym: "zidovudine" RELATED INN [KEGG DRUG:] synonym: "Zidovudinum" RELATED [ChemIDplus:] xref: Beilstein:763034 "Beilstein Registry Number" xref: ChEMBL:19112024 "PubMed citation" xref: ChemIDplus:30516-87-1 "CAS Registry Number" xref: DrugBank:30516-87-1 "CAS Registry Number" xref: DrugBank:DB00495 "DrugBank" xref: KEGG COMPOUND:30516-87-1 "CAS Registry Number" xref: KEGG COMPOUND:C07210 "KEGG COMPOUND" xref: KEGG DRUG:30516-87-1 "CAS Registry Number" xref: KEGG DRUG:D00413 "KEGG DRUG" xref: Patent:US4724232 "Patent" is_a: CHEBI:22680 ! azides is_a: CHEBI:48441 ! pyrimidine 2',3'-dideoxyribonucleoside relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:36044 ! antiviral drug relationship: has_role CHEBI:53756 ! HIV-1 reverse transcriptase inhibitor [Term] id: CHEBI:10112 name: zileuton alt_id: CHEBI:109217 def: "A 1-benzothiophene that has formula C11H12N2O2S." [] synonym: "(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea" RELATED [ChEBI:] synonym: "1-[1-(1-benzothien-2-yl)ethyl]-1-hydroxyurea" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2S" RELATED FORMULA [KEGG DRUG:] synonym: "CC(N(O)C(N)=O)c1cc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MWLSOWXNZPKENC-GAJRPKRDCM" RELATED InChIKey [ChEBI:] synonym: "Leutrol" RELATED [ChemIDplus:] synonym: "N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea" RELATED [ChemIDplus:] synonym: "N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea" RELATED [ChEBI:] synonym: "Zileuton" EXACT [KEGG DRUG:] synonym: "Zyflo (TN)" RELATED [KEGG DRUG:] xref: ChemIDplus:111406-87-2 "CAS Registry Number" xref: KEGG DRUG:111406-87-2 "CAS Registry Number" xref: KEGG DRUG:D00414 "KEGG DRUG" is_a: CHEBI:38836 ! 1-benzothiophenes is_a: CHEBI:47857 ! ureas relationship: has_parent_hydride CHEBI:35858 ! 1-benzothiophene relationship: has_role CHEBI:35856 ! lipoxygenase inhibitor [Term] id: CHEBI:10119 name: ziprasidone alt_id: CHEBI:133664 alt_id: CHEBI:253620 alt_id: CHEBI:650155 def: "A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms." [] synonym: "5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21ClN4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVWVFYHBGMAFLY-MPIMZMORCD" RELATED InChIKey [ChEBI:] synonym: "ziprasidona" RELATED INN [ChEBI:] synonym: "ziprasidone" RELATED INN [KEGG DRUG:] synonym: "ziprasidone" RELATED INN [ChEBI:] synonym: "Ziprasidone" EXACT [KEGG COMPOUND:] synonym: "ziprasidonum" RELATED INN [ChEBI:] xref: Beilstein:6669199 "Beilstein Registry Number" xref: ChemIDplus:146939-27-7 "CAS Registry Number" xref: DrugBank:146939-27-7 "CAS Registry Number" xref: DrugBank:DB00246 "DrugBank" xref: KEGG COMPOUND:C07568 "KEGG COMPOUND" xref: KEGG DRUG:146939-27-7 "CAS Registry Number" xref: KEGG DRUG:D08687 "KEGG DRUG" xref: Patent:EP281309 "Patent" xref: Patent:US4831031 "Patent" is_a: CHEBI:24897 ! isoindoles is_a: CHEBI:26144 ! piperazines is_a: CHEBI:48902 ! 1,2-thiazole relationship: has_role CHEBI:35471 ! psychotropic drug relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:10124 name: zolmitriptan alt_id: CHEBI:296215 alt_id: CHEBI:297992 synonym: "(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "311C90" RELATED [KEGG COMPOUND:] synonym: "4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one" RELATED [IUPHAR:] synonym: "CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSDMUVEXKOYBU-XCXMHTFKDS" RELATED InChIKey [ChEBI:] synonym: "zolmitriptan" RELATED INN [ChEBI:] synonym: "zolmitriptan" RELATED INN [KEGG DRUG:] synonym: "zolmitriptanum" RELATED INN [ChEBI:] synonym: "Zomig" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:7415010 "Beilstein Registry Number" xref: ChemIDplus:139264-17-8 "CAS Registry Number" xref: DrugBank:DB00315 "DrugBank" xref: KEGG COMPOUND:139264-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C07218 "KEGG COMPOUND" xref: KEGG DRUG:D00415 "KEGG DRUG" is_a: CHEBI:27162 ! tryptamines relationship: has_functional_parent CHEBI:28969 ! N,N-dimethyltryptamine relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:10125 name: zolpidem alt_id: CHEBI:180965 def: "An imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position." [] synonym: "C19H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAFYATHCZYHLPB-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "N,N,6-Trimethyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine-3-acetamide" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "zolpidem" RELATED INN [KEGG DRUG:] synonym: "zolpidemum" RELATED INN [DrugBank:] xref: Beilstein:4355785 "Beilstein Registry Number" xref: ChemIDplus:82626-48-0 "CAS Registry Number" xref: DrugBank:82626-48-0 "CAS Registry Number" xref: DrugBank:DB00425 "DrugBank" xref: KEGG COMPOUND:82626-48-0 "CAS Registry Number" xref: KEGG COMPOUND:C07219 "KEGG COMPOUND" xref: KEGG DRUG:82626-48-0 "CAS Registry Number" xref: KEGG DRUG:D08690 "KEGG DRUG" xref: NIST Chemistry WebBook:82626-48-0 "CAS Registry Number" xref: Patent:EP50563 "Patent" xref: Patent:US4382938 "Patent" is_a: CHEBI:46908 ! imidazopyridine relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:51373 ! GABA agonist [Term] id: CHEBI:10126 name: zolpidem tartrate def: "The hemitartrate salt of zolpidem." [] synonym: "2C19H21N3O.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "bis{N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide} (2R,3R)-2,3-dihydroxysuccinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H48N6O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1/f/h;;7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXRDAMSNTXUHFX-RKORAIJLDC" RELATED InChIKey [ChEBI:] synonym: "N,N,6-Trimethyl-2-p-tolylimidazo(1,2-a)pyridine-3-acetamide L-(+)-tartrate (2:1)" RELATED [ChemIDplus:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "Zolpidem hemitartrate" RELATED [ChemIDplus:] synonym: "Zolpidem L-(+)-hemitartrate" RELATED [ChemIDplus:] xref: Beilstein:10317975 "Beilstein Registry Number" xref: ChemIDplus:99294-93-6 "CAS Registry Number" xref: DrugBank:DB00425 "DrugBank" xref: KEGG DRUG:99294-93-6 "CAS Registry Number" xref: KEGG DRUG:D00706 "KEGG DRUG" is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:10125 ! zolpidem [Term] id: CHEBI:10127 name: zonisamide alt_id: CHEBI:139857 def: "A 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position." [] synonym: "1,2-Benzisoxazole-3-methanesulfonamide" RELATED [ChemIDplus:] synonym: "1-(1,2-benzisoxazol-3-yl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Sulfamoylmethyl)-1,2-benzisoxazole" RELATED [ChemIDplus:] synonym: "Benzo[d]isoxazol-3-yl-methanesulfonamide" RELATED [ChEMBL:] synonym: "C8H8N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UBQNRHZMVUUOMG-JSGPKCTECW" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)Cc1noc2ccccc12" RELATED SMILES [ChEBI:] synonym: "zonisamida" RELATED INN [DrugBank:] synonym: "zonisamide" RELATED INN [KEGG DRUG:] synonym: "zonisamidum" RELATED INN [DrugBank:] xref: Beilstein:1077076 "Beilstein Registry Number" xref: ChemIDplus:68291-97-4 "CAS Registry Number" xref: DrugBank:68291-97-4 "CAS Registry Number" xref: DrugBank:DB00909 "DrugBank" xref: KEGG COMPOUND:68291-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C07504 "KEGG COMPOUND" xref: KEGG DRUG:68291-97-4 "CAS Registry Number" xref: KEGG DRUG:D00538 "KEGG DRUG" xref: Patent:JP7877057 "Patent" xref: Patent:US4172896 "Patent" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:51545 ! 1,2-benzoxazoles relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35470 ! central nervous system drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:50267 ! protective agent [Term] id: CHEBI:1015 name: 2-aminobenzenesulfonic acid def: "An aminobenzenesulfonic acid that has formula C6H7NO3S." [] synonym: "1-aminobenzene-2-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "2-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfanilic acid" RELATED [ChemIDplus:] synonym: "aniline-o-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "aniline-o-sulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMCHBSMFKQYNKA-FZOZFQFYCX" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "o-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "o-sulfanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "Orthanilic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:1309204 "Beilstein Registry Number" xref: ChemIDplus:88-21-1 "CAS Registry Number" xref: Gmelin:241097 "Gmelin Registry Number" xref: KEGG COMPOUND:88-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C06333 "KEGG COMPOUND" xref: NIST Chemistry WebBook:88-21-1 "CAS Registry Number" is_a: CHEBI:33557 ! aminobenzenesulfonic acid relationship: is_conjugate_acid_of CHEBI:15942 ! 2-aminobenzenesulfonate [Term] id: CHEBI:10151 name: undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine]n is_a: CHEBI:28407 ! (N-acetyl-D-glucosaminyl-N-acetyl-3-O-pentapeptidylmuramoyl)ndiphosphoundecaprenol [Term] id: CHEBI:101617 name: (4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide alt_id: CHEBI:41046 is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48438 ! pyrimidinecarboxamide [Term] id: CHEBI:101853 name: gemifloxacin def: "A 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position." [] synonym: "7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20FN5O4" RELATED FORMULA [ChEBI:] synonym: "CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:] synonym: "gemifloxacin" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRCVYEYHRGVLOC-ZVBJBVFPDL" RELATED InChIKey [ChEBI:] xref: Beilstein:8361408 "Beilstein Registry Number" xref: ChemIDplus:175463-14-6 "CAS Registry Number" xref: DrugBank:175463-14-6 "CAS Registry Number" xref: DrugBank:DB01155 "DrugBank" xref: KEGG DRUG:D08012 "KEGG DRUG" xref: Patent:EP688772 "Patent" xref: Patent:US5633262 "Patent" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36624 ! naphthyridine is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:53559 ! topoisomerase IV inhibitor [Term] id: CHEBI:1019 name: N-(2-phosphonoethyl)cholamide def: "The N-(2-phosphoethyl0amide of cholic acid." [] synonym: "2-Aminoethylphosphocholate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C26H46NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ciliatocholic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/f/h27,32-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGUPNWPPECTFDP-WTUGYUQJDT" RELATED InChIKey [ChEBI:] synonym: "{2-[(3alpha,7,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethyl}phosphonic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13222-48-5 "CAS Registry Number" xref: KEGG COMPOUND:C05683 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:15573 ! (2-aminoethyl)phosphonic acid relationship: has_functional_parent CHEBI:16359 ! cholic acid [Term] id: CHEBI:101915 name: 6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine alt_id: CHEBI:44155 is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:102029 name: sorbinil alt_id: CHEBI:107526 alt_id: CHEBI:45392 is_a: CHEBI:23230 ! chromanes is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:102080 name: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine alt_id: CHEBI:47343 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:102130 name: sulfamerazine def: "A pyrimidine compound having a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin" RELATED [ChemIDplus:] synonym: "2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine" RELATED [ChemIDplus:] synonym: "2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "2-(Sulfanilamido)-4-methylpyrimidine" RELATED [ChemIDplus:] synonym: "2-Sulfa-4-methylpyrimidine" RELATED [ChemIDplus:] synonym: "4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N4O2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPPBRPIAZZHUNT-YAQRNVERCL" RELATED InChIKey [ChEBI:] synonym: "N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "N-(4-Methyl-2-pyrimidyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "sulfamerazina" RELATED INN [ChemIDplus:] synonym: "sulfamerazine" RELATED INN [KEGG DRUG:] synonym: "sulfamerazinum" RELATED INN [ChemIDplus:] synonym: "Sulfamethyldiazine" RELATED [ChemIDplus:] synonym: "Sulphamerazine" RELATED [ChemIDplus:] xref: Beilstein:249133 "Beilstein Registry Number" xref: ChEMBL:6864729 "PubMed citation" xref: ChemIDplus:127-79-7 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:2434548 "PubMed citation" xref: DrugBank:127-79-7 "CAS Registry Number" xref: DrugBank:DB01581 "DrugBank" xref: Gmelin:219949 "Gmelin Registry Number" xref: KEGG DRUG:127-79-7 "CAS Registry Number" xref: KEGG DRUG:D02435 "KEGG DRUG" xref: NIST Chemistry WebBook:127-79-7 "CAS Registry Number" xref: Patent:US2407966 "Patent" is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:10216 name: cedr-8-ene def: "A sesquiterpene that has formula C15H24." [] synonym: "(-)-alpha-cedrene" RELATED [ChEBI:] synonym: "(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene" RELATED [IUPAC:] synonym: "[3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC=C(C)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-cedrene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "cedr-8-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRAQOCYXUMOFCW-OSFYFWSMBF" RELATED InChIKey [ChEBI:] xref: Beilstein:2207578 "Beilstein Registry Number" xref: ChemIDplus:3196861 "Beilstein Registry Number" xref: ChemIDplus:469-61-4 "CAS Registry Number" xref: KEGG COMPOUND:469-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C09630 "KEGG COMPOUND" xref: NIST Chemistry WebBook:469-61-4 "CAS Registry Number" is_a: CHEBI:35189 ! sesquiterpene relationship: has_parent_hydride CHEBI:36530 ! cedrane [Term] id: CHEBI:102166 name: thiopental alt_id: CHEBI:9560 def: "2-Thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups." [] synonym: "(+-)-thiopental" RELATED [ChemIDplus:] synonym: "2-Thio-5-ethyl-5-sec-pentylbarbituric acid" RELATED [ChemIDplus:] synonym: "5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione" RELATED [ChEMBL:] synonym: "5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUJDSEJGGMCXSG-BAINRFMOCL" RELATED InChIKey [ChEBI:] synonym: "Penthiobarbital" RELATED [ChemIDplus:] synonym: "Pentothiobarbital" RELATED [ChemIDplus:] synonym: "Thiopental" EXACT [KEGG COMPOUND:] synonym: "Thiopentobarbital" RELATED [ChemIDplus:] synonym: "Thiopentobarbitone" RELATED [ChemIDplus:] synonym: "Thiopentobarbituric acid" RELATED [ChemIDplus:] synonym: "Thiopentone" RELATED [ChemIDplus:] xref: Beilstein:209361 "Beilstein Registry Number" xref: ChEMBL:10841799 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:9171876 "PubMed citation" xref: ChemIDplus:76-75-5 "CAS Registry Number" xref: CiteXplore:2215478 "PubMed citation" xref: CiteXplore:3654008 "PubMed citation" xref: KEGG COMPOUND:76-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C07521 "KEGG COMPOUND" is_a: CHEBI:22693 ! barbiturates relationship: has_functional_parent CHEBI:33202 ! 2-thiobarbituric acid relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:38877 ! intravenous anaesthetic [Term] id: CHEBI:10217 name: cedrol def: "A cedrane sesquiterpenoid that has formula C15H26O." [] synonym: "(+)-cedrol" RELATED [ChemIDplus:] synonym: "(8R)-cedran-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "8betaH-cedran-8-ol" RELATED [IUPAC:] synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-cedrol" RELATED [NIST Chemistry WebBook:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "Cedrol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVURIXNDRWRAFU-OGMFBOKVBF" RELATED InChIKey [ChEBI:] xref: Beilstein:2206347 "Beilstein Registry Number" xref: ChemIDplus:77-53-2 "CAS Registry Number" xref: Gmelin:605974 "Gmelin Registry Number" xref: KEGG COMPOUND:77-53-2 "CAS Registry Number" xref: KEGG COMPOUND:C09631 "KEGG COMPOUND" xref: NIST Chemistry WebBook:77-53-2 "CAS Registry Number" is_a: CHEBI:36745 ! cedrane sesquiterpenoid [Term] id: CHEBI:102216 name: methohexital alt_id: CHEBI:6833 def: "Barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups." [] synonym: "(+-)-5-allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid" RELATED [ChemIDplus:] synonym: "1-methyl-5-(1-methylpent-2-yn-1-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid" RELATED [ChemIDplus:] synonym: "C14H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=NZXKDOXHBHYTKP-YAQRNVERCV" RELATED InChIKey [ChEBI:] synonym: "Methohexital" RELATED INN [ChEBI:] synonym: "Methohexital" EXACT [KEGG COMPOUND:] synonym: "Methohexitalum" RELATED INN [ChemIDplus:] synonym: "Methohexitone" RELATED [ChemIDplus:] synonym: "Metohexital" RELATED INN [ChemIDplus:] xref: Beilstein:89964 "Beilstein Registry Number" xref: ChEMBL:6864729 "PubMed citation" xref: ChemIDplus:151-83-7 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: KEGG COMPOUND:151-83-7 "CAS Registry Number" xref: KEGG COMPOUND:C07844 "KEGG COMPOUND" is_a: CHEBI:22693 ! barbiturates relationship: has_role CHEBI:38877 ! intravenous anaesthetic [Term] id: CHEBI:10222 name: alpha-cotonefuran is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:10223 name: alpha-cryptoxanthin def: "A carotenol that has formula C40H56O." [] synonym: "(3R,6'R)-beta,epsilon-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Cryptoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBZANZVJRKXVBH-NHWXEJKLBX" RELATED InChIKey [ChEBI:] xref: Beilstein:2342912 "Beilstein Registry Number" xref: KEGG COMPOUND:24480-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C08590 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070268 "LIPID MAPS instance" is_a: CHEBI:23045 ! carotenol relationship: has_parent_hydride CHEBI:35147 ! (6'R)-beta,epsilon-carotene [Term] id: CHEBI:102265 name: sulfamethazine def: "A pyrimidine compound having methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin" RELATED [ChEBI:] synonym: "2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "2-Sulfanilamido-4,6-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "4,6-Dimethyl-2-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide" RELATED [ChEMBL:] synonym: "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" RELATED [ChEMBL:] synonym: "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin" RELATED [ChemIDplus:] synonym: "C12H14N4O2S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ASWVTGNCAZCNNR-WYUMXYHSCK" RELATED InChIKey [ChEBI:] synonym: "N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "SMZ" RELATED [ChEBI:] synonym: "Sulfadimethyldiazine" RELATED [ChemIDplus:] synonym: "Sulfadimethylpyrimidine" RELATED [ChemIDplus:] synonym: "sulfadimidina" RELATED INN [ChemIDplus:] synonym: "sulfadimidine" RELATED INN [KEGG DRUG:] synonym: "sulfadimidinum" RELATED INN [ChemIDplus:] synonym: "Sulfametazina" RELATED [ChemIDplus:] synonym: "Sulfametazyny" RELATED [ChemIDplus:] synonym: "Sulfamezathine" RELATED [ChemIDplus:] synonym: "Sulphadimethylpyrimidine" RELATED [ChemIDplus:] synonym: "Sulphamethazine" RELATED [ChemIDplus:] xref: Beilstein:261304 "Beilstein Registry Number" xref: ChEMBL:14552772 "PubMed citation" xref: ChEMBL:15603963 "PubMed citation" xref: ChEMBL:17311370 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:7021831 "PubMed citation" xref: ChemIDplus:57-68-1 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:9886437 "PubMed citation" xref: DrugBank:DB01582 "DrugBank" xref: Gmelin:1009759 "Gmelin Registry Number" xref: KEGG DRUG:D02436 "KEGG DRUG" xref: NIST Chemistry WebBook:57-68-1 "CAS Registry Number" xref: Patent:GB546158 "Patent" xref: Patent:GB552887 "Patent" xref: Patent:US2407966 "Patent" xref: Patent:US3119818 "Patent" is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:10248 name: alpha-D-glucosyl-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:102516 name: sulfamethoxypyridazine def: "A pyridazine compound having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position." [] synonym: "3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine" RELATED [NIST Chemistry WebBook:] synonym: "3-(p-Aminobenzenesulfamido)-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "3-Methoxy-6-sulfanylamidopyridazine" RELATED [ChemIDplus:] synonym: "3-p-Aminobenzenesulphonamido-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "3-Sulfa-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "3-Sulfanilamide-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "3-Sulfanilamido-6-methoxypyridazine" RELATED [ChemIDplus:] synonym: "4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxy-3-pyridazinylsulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "6-Methoxy-3-sulfanilamidopyridazine" RELATED [ChemIDplus:] synonym: "6-Sulfanilamido-3-methoxypyridazine" RELATED [ChemIDplus:] synonym: "C11H12N4O3S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VLYWMPOKSSWJAL-YAQRNVERCI" RELATED InChIKey [ChEBI:] synonym: "N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "Solfametossipiridazina" RELATED [ChemIDplus:] synonym: "sulfamethoxipyridazine" RELATED [ChEBI:] synonym: "sulfamethoxypyridazine" RELATED INN [KEGG DRUG:] synonym: "sulfamethoxypyridazinum" RELATED INN [ChemIDplus:] synonym: "sulfametoxipiridazina" RELATED INN [ChemIDplus:] synonym: "Sulfametoxipiridazine" RELATED [ChemIDplus:] synonym: "Sulphamethoxypyridazine" RELATED [ChemIDplus:] xref: Beilstein:277076 "Beilstein Registry Number" xref: ChEMBL:6864729 "PubMed citation" xref: ChemIDplus:80-35-3 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: Gmelin:1443440 "Gmelin Registry Number" xref: KEGG DRUG:80-35-3 "CAS Registry Number" xref: KEGG DRUG:D02439 "KEGG DRUG" xref: NIST Chemistry WebBook:80-35-3 "CAS Registry Number" xref: Patent:US2712012 "Patent" is_a: CHEBI:37921 ! pyridazines relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:102524 name: butalbital def: "Barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache." [] synonym: "5-(2-methylpropyl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione" RELATED [ChEBI:] synonym: "5-allyl-5-(2'-methyl-n-propyl) barbituric acid" RELATED [ChemIDplus:] synonym: "5-allyl-5-(2-methylpropyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "5-allyl-5-isobutylbarbituric acid" RELATED [ChemIDplus:] synonym: "5-isobutyl-5-allylbarbituric acid" RELATED [ChEBI:] synonym: "allylbarbital" RELATED [ChemIDplus:] synonym: "allylbarbitone" RELATED [NIST Chemistry WebBook:] synonym: "allylbarbituric acid" RELATED [ChemIDplus:] synonym: "butalbarbital" RELATED [ChemIDplus:] synonym: "butalbital" RELATED INN [ChemIDplus:] synonym: "butalbitalum" RELATED INN [ChemIDplus:] synonym: "C11H16N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZVHFVZFNXBMQJ-BAINRFMOCY" RELATED InChIKey [ChEBI:] synonym: "iso-butylallylbarbituric acid" RELATED [ChemIDplus:] synonym: "itobarbital" RELATED [ChemIDplus:] synonym: "tetrallobarbital" RELATED [ChemIDplus:] xref: Beilstein:202119 "Beilstein Registry Number" xref: ChEMBL:6864729 "PubMed citation" xref: ChemIDplus:77-26-9 "CAS Registry Number" xref: DrugBank:DB00241 "DrugBank" xref: KEGG DRUG:D03182 "KEGG DRUG" xref: NIST Chemistry WebBook:77-26-9 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:10275 name: alpha-eleostearic acid def: "A conjugated linolenic acid (CLnA) found in tung and bitter gourd oils which, unlike its isomer alpha-linolenic acid, is a non-essential fatty acid; reported to promote apoptosis." [] synonym: "(9Z,11E,13E)-9,11,13-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,13E)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-ELA" RELATED [ChEBI:] synonym: "alpha-Eleostearic acid" EXACT [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "ELA" RELATED [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-DCCFNSLZDS" RELATED InChIKey [ChEBI:] xref: CiteXplore:12396127 "PubMed citation" xref: KEGG COMPOUND:506-23-0 "CAS Registry Number" xref: KEGG COMPOUND:C08315 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030147 "LIPID MAPS instance" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:38382 ! octadeca-9,11,13-trienoic acid [Term] id: CHEBI:10280 name: (E,E)-alpha-farnesene def: "An alpha-farnesene that has formula C15H24." [] synonym: "(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-alpha-farnesene" EXACT [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C\\C=C(/C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-VDQVFBMKBY" RELATED InChIKey [ChEBI:] xref: Beilstein:1840984 "Beilstein Registry Number" xref: KEGG COMPOUND:502-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C09665 "KEGG COMPOUND" xref: NIST Chemistry WebBook:502-61-4 "CAS Registry Number" is_a: CHEBI:39236 ! alpha-farnesene [Term] id: CHEBI:10283 name: alpha-hydroxy fatty acid def: "Any fatty acid with a hydroxy functional group in the alpha- or 2-position." [] synonym: "alpha-Hydroxy fatty acid" EXACT [KEGG COMPOUND:] synonym: "alpha-hydroxy fatty acids" RELATED [ChEBI:] synonym: "C2H3O3R(CH2)n" RELATED FORMULA [KEGG COMPOUND:] xref: CiteXplore:6423633 "PubMed citation" xref: CiteXplore:9826358 "PubMed citation" xref: KEGG COMPOUND:C05102 "KEGG COMPOUND" is_a: CHEBI:24654 ! hydroxy fatty acid [Term] id: CHEBI:10284 name: alpha-irone synonym: "(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methyl-alpha-ionone" RELATED [NIST Chemistry WebBook:] synonym: "6-Methyl-alpha-ionone" RELATED [ChemIDplus:] synonym: "alpha-Iron" RELATED [ChEBI:] synonym: "alpha-Irone" EXACT [KEGG COMPOUND:] synonym: "C14H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CC=C(C)C(\\C=C\\C(C)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQOJFLIJNRDHK-CMDGGOBGBC" RELATED InChIKey [ChEBI:] synonym: "Methyl alpha-ionone" RELATED [ChemIDplus:] synonym: "Methyl-alpha-ionone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1343498 "Beilstein Registry Number" xref: ChemIDplus:79-69-6 "CAS Registry Number" xref: KEGG COMPOUND:79-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C09690 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-69-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:32319 ! alpha-ionone [Term] id: CHEBI:10295 name: alpha-L-sorbopyranose def: "A L-sorbopyranose that has formula C6H12O6." [] synonym: "alpha-L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Sorbopyranose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-BGPJRJDNBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1423190 "Beilstein Registry Number" xref: Gmelin:1007083 "Gmelin Registry Number" xref: KEGG COMPOUND:C08356 "KEGG COMPOUND" is_a: CHEBI:48649 ! L-sorbopyranose relationship: is_enantiomer_of CHEBI:48677 ! alpha-D-sorbopyranose [Term] id: CHEBI:10319 name: 1-naphthol alt_id: CHEBI:301964 def: "A naphthol that has formula C10H8O." [] synonym: "1-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "1-Naphthol" EXACT [KEGG COMPOUND:] synonym: "alpha-hydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Naphthol" RELATED [KEGG COMPOUND:] synonym: "alpha-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJCVRFUGPWSIIH-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "naphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1817321 "Beilstein Registry Number" xref: ChemIDplus:90-15-3 "CAS Registry Number" xref: Gmelin:69192 "Gmelin Registry Number" xref: KEGG COMPOUND:90-15-3 "CAS Registry Number" xref: KEGG COMPOUND:C11714 "KEGG COMPOUND" xref: NIST Chemistry WebBook:90-15-3 "CAS Registry Number" is_a: CHEBI:35682 ! naphthol [Term] id: CHEBI:103210 name: hexahydrophthalic anhydride def: "The cyclic anhydride of hexahydrophthalic acid." [] synonym: "1,2-Cyclohexane dicarboxylic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Cyclohexanedicarboxylic acid anhydride" RELATED [ChemIDplus:] synonym: "1,2-Cyclohexanedicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "C8H10O3" RELATED FORMULA [ChEBI:] synonym: "Cyclohexane-1,2-dicarboxylic acid anhydride" RELATED [ChEBI:] synonym: "Cyclohexane-1,2-dicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "hexahydro-1,3-isobenzofurandione" RELATED [ChemIDplus:] synonym: "hexahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexahydrophthalic acid anhydride" RELATED [ChemIDplus:] synonym: "HHPA" RELATED [ChemIDplus:] synonym: "InChI=1/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUTGBJKUEZFXGO-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O=C1OC(=O)C2CCCCC12" RELATED SMILES [ChEBI:] xref: Beilstein:83213 "Beilstein Registry Number" xref: ChemIDplus:85-42-7 "CAS Registry Number" xref: CiteXplore:1789402 "PubMed citation" xref: CiteXplore:4008795 "PubMed citation" xref: CiteXplore:9348723 "PubMed citation" xref: NIST Chemistry WebBook:85-42-7 "CAS Registry Number" is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride is_a: CHEBI:47022 ! tetrahydrofurandione [Term] id: CHEBI:10328 name: alpha-pyrufuran is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:10329 name: alpha-ribazole def: "A dimethylbenzimidazole that has formula C14H18N2O4." [] synonym: "5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Ribazole" EXACT [KEGG COMPOUND:] synonym: "C14H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLRUKOJSWOKCPP-SYQHCUMBBQ" RELATED InChIKey [ChEBI:] synonym: "N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole" RELATED [KEGG COMPOUND:] xref: Beilstein:91101 "Beilstein Registry Number" xref: ChemIDplus:132-13-8 "CAS Registry Number" xref: KEGG COMPOUND:C05775 "KEGG COMPOUND" is_a: CHEBI:23809 ! dimethylbenzimidazole is_a: CHEBI:47917 ! 1-ribosylbenzimidazole [Term] id: CHEBI:10330 name: alpha-santalol def: "A penten-1-ols that has formula C15H24O." [] synonym: "(+)-alpha-Santalol" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-5-[(2R,3R,4S)-2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl]-2-methylpent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-alpha-Santalol" RELATED [ChemIDplus:] synonym: "[H][C@]12CC3C(C1)[C@]3(C)[C@]2(C)CC\\C=C(\\C)CO" RELATED SMILES [ChEBI:] synonym: "[R(Z)]-5-(2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl)-2-methyl-2-penten-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Santalol" EXACT [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-alpha-Santalol" RELATED [ChemIDplus:] synonym: "d-alpha-Santalol" RELATED [ChemIDplus:] synonym: "InChI=1/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11-,12?,13?,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDEQKAVEYSOLJX-BKKZDLJQBZ" RELATED InChIKey [ChEBI:] synonym: "Sandal" RELATED [ChemIDplus:] synonym: "Santalol A" RELATED [ChemIDplus:] xref: ChemIDplus:115-71-9 "CAS Registry Number" xref: KEGG COMPOUND:115-71-9 "CAS Registry Number" xref: KEGG COMPOUND:C09719 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-71-9 "CAS Registry Number" is_a: CHEBI:22912 ! bornane monoterpenoid is_a: CHEBI:33911 ! penten-1-ols [Term] id: CHEBI:10334 name: alpha-terpinene def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton." [] synonym: "1-isopropyl-4-methyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Terpinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CC=C(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHQGMYUVUMAZJR-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "p-Mentha-1,3-diene" RELATED [ChemIDplus:] synonym: "Terpilene" RELATED [ChemIDplus:] xref: Beilstein:1853379 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" xref: KEGG COMPOUND:99-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C09898 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090026 "LIPID MAPS instance" is_a: CHEBI:35187 ! monoterpene [Term] id: CHEBI:10335 name: 2,2':5',2''-terthiophene alt_id: CHEBI:246539 def: "A terthiophene that has formula C12H8S3." [] synonym: "2,2',5',2''-terthienyl" RELATED [ChemIDplus:] synonym: "2,2':5',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Terthienyl" RELATED [KEGG COMPOUND:] synonym: "alpha-terthiophene" RELATED [ChemIDplus:] synonym: "C12H8S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1csc(c1)-c1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXSFECAJUBPPFE-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Terthiophene" RELATED [KEGG COMPOUND:] xref: Beilstein:178604 "Beilstein Registry Number" xref: Beilstein:8392779 "Beilstein Registry Number" xref: ChemIDplus:1081-34-1 "CAS Registry Number" xref: KEGG COMPOUND:1081-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C08460 "KEGG COMPOUND" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:10360 name: (R)-(+)-citronellol def: "A citronellol that has formula C10H20O." [] synonym: "(3R)-3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-Citronellol" EXACT [KEGG COMPOUND:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CCO)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBBU" RELATED InChIKey [ChEBI:] xref: Beilstein:1721506 "Beilstein Registry Number" xref: KEGG COMPOUND:1117-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C09849 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010008 "LIPID MAPS instance" is_a: CHEBI:50462 ! citronellol relationship: is_enantiomer_of CHEBI:88 ! (S)-(-)-citronellol [Term] id: CHEBI:10361 name: beta-cotonefuran is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:10362 name: beta-cryptoxanthin def: "A carotenol that has formula C40H56O." [] synonym: "(3R)-beta,beta-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Cryptoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "cryptoxanthin" RELATED [ChemIDplus:] synonym: "InChI=1/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMASLKHVQRHNES-FKKUPVFPBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2230123 "Beilstein Registry Number" xref: ChemIDplus:472-70-8 "CAS Registry Number" xref: KEGG COMPOUND:472-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C08591 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070269 "LIPID MAPS instance" is_a: CHEBI:23045 ! carotenol relationship: has_parent_hydride CHEBI:17579 ! beta-carotene [Term] id: CHEBI:10365 name: (5S)-3-acetyl-4-hydroxy-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,5-dihydro-2H-pyrrol-2-one def: "A beta-cyclopiazonic acid that has formula C20H22N2O3." [] synonym: "(5S)-3-acetyl-4-hydroxy-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,5-dihydro-2H-pyrrol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-acetyl-1,5-dihydro-4-hydroxy-5-((4-(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-2H-pyrrol-2-one" RELATED [ChemIDplus:] synonym: "[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)C(C(C)=O)=C1O" RELATED SMILES [ChEBI:] synonym: "beta-Cyclopiazonate" RELATED [KEGG COMPOUND:] synonym: "C20H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "dehydrodisecocyclopiazonic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVUXMIXDFMUPLL-CGJARXBLDP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31008-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C02899 "KEGG COMPOUND" is_a: CHEBI:22838 ! beta-cyclopiazonic acid relationship: is_tautomer_of CHEBI:17233 ! (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione [Term] id: CHEBI:10366 name: D-cymarose def: "A dideoxyhexose that has formula C7H14O4." [] synonym: "2,6-dideoxy-3-O-methyl-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cymarose" RELATED [KEGG COMPOUND:] synonym: "D-Cymarose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYBREOSJSERKM-DSYKOEDSBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:579-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C08234 "KEGG COMPOUND" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:10368 name: digitalose def: "A deoxygalactose that has formula C7H14O5." [] synonym: "6-deoxy-3-O-methyl-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(OC)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "beta-D-Digitalopyranose" RELATED [KEGG COMPOUND:] synonym: "C7H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Digitalose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPQBLCRFUYGBHE-JRTVQGFMBY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4481-08-7 "CAS Registry Number" xref: KEGG COMPOUND:4481-08-7 "CAS Registry Number" xref: KEGG COMPOUND:C08235 "KEGG COMPOUND" is_a: CHEBI:23622 ! deoxygalactose [Term] id: CHEBI:10370 name: beta-D-fructofuranoside is_a: CHEBI:24111 ! fructoside [Term] id: CHEBI:103989 name: 5,5-dimethyl-3-methylenedihydrofuran-2-one def: "A butan-4-olide having a methylene group at the 3-position and two methyl substituents at the 5-position." [] synonym: "5,5-dimethyl-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(=C)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O2/c1-5-4-7(2,3)9-6(5)8/h1,4H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YYSDNLZCJQMZCZ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:107523 "Beilstein Registry Number" xref: ChEBI:29043-97-8 "CAS Registry Number" xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide [Term] id: CHEBI:1040 name: 6-chloro-1,3,5-triazine-2,4-diol def: "A dihydroxy-1,3,5-triazine that has formula C3H2ClN3O2." [] synonym: "2-Chloro-4,6-dihydroxy-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "6-chloro-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2ClN3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDHNHFNGJCKAIZ-DEPUQRHOCR" RELATED InChIKey [ChEBI:] synonym: "Oc1nc(O)nc(Cl)n1" RELATED SMILES [ChEBI:] xref: Beilstein:742989 "Beilstein Registry Number" xref: ChemIDplus:69125-10-6 "CAS Registry Number" xref: KEGG COMPOUND:69125-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C08736 "KEGG COMPOUND" is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38173 ! dihydroxy-1,3,5-triazine [Term] id: CHEBI:104011 name: p-aminohippuric acid alt_id: CHEBI:59134 def: "A derivative of hippuric acid used as a diagnostic agent in the measurement of renal plasma flow." [] synonym: "4-aminohippuric acid" RELATED [SUBMITTER:] synonym: "Aminohippuric acid" RELATED [DrugBank:] synonym: "Aminohippuric acid" RELATED [KEGG DRUG:] synonym: "C9H10N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMNQINEKMPTIC-WYCIUFAECJ" RELATED InChIKey [ChEBI:] synonym: "N-(4-aminobenzoyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(p-Aminobenzoyl)aminoacetic acid" RELATED [ChemIDplus:] synonym: "N-(p-Aminobenzoyl)glycine" RELATED [ChemIDplus:] synonym: "N-(para-aminobenzoyl)glycine" RELATED [ChemIDplus:] synonym: "Nc1ccc(cc1)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "p-aminohippurate" RELATED [SUBMITTER:] synonym: "p-Aminohippuric acid" EXACT [ChEBI:] synonym: "PAH" RELATED [ChEBI:] synonym: "PAH" RELATED [SUBMITTER:] synonym: "para-Aminohippuric acid" RELATED [ChemIDplus:] xref: Beilstein:1216376 "Beilstein Registry Number" xref: ChEMBL:2496229 "PubMed citation" xref: ChemIDplus:61-78-9 "CAS Registry Number" xref: DrugBank:DB00345 "DrugBank" xref: Gmelin:848144 "Gmelin Registry Number" xref: KEGG DRUG:61-78-9 "CAS Registry Number" xref: KEGG DRUG:D06890 "KEGG DRUG" is_a: CHEBI:16180 ! N-acylglycine [Term] id: CHEBI:104120 name: alpha-methylene gamma-butyrolactone def: "A butan-4-olide having a methylene group at the 3-position." [] synonym: "3-Methylenedihydro-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Methylene butyrolactone" RELATED [ChemIDplus:] synonym: "alpha-methylene gamma-butyrolactone" EXACT [ChEBI:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C=C1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "Dihydro-3-methylene-2(3H)-furanone" RELATED [ChemIDplus:] synonym: "InChI=1/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GSLDEZOOOSBFGP-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Tulipalin A" RELATED [NIST Chemistry WebBook:] xref: Beilstein:107939 "Beilstein Registry Number" xref: ChemIDplus:547-65-9 "CAS Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: Gmelin:746139 "Gmelin Registry Number" xref: NIST Chemistry WebBook:547-65-9 "CAS Registry Number" is_a: CHEBI:22950 ! butan-4-olide relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: has_role CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:10418 name: trans-beta-farnesene def: "A beta-farnesene that has formula C15H24." [] synonym: "(6E)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" RELATED [NIST Chemistry WebBook:] synonym: "(6E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" RELATED [ChemIDplus:] synonym: "(E)-beta-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Farnesene" RELATED [KEGG COMPOUND:] synonym: "beta-trans-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=JSNRRGGBADWTMC-NTCAYCPXBH" RELATED InChIKey [ChEBI:] synonym: "trans-beta-farnesene" EXACT [NIST Chemistry WebBook:] xref: Beilstein:1721510 "Beilstein Registry Number" xref: ChemIDplus:18794-84-8 "CAS Registry Number" xref: KEGG COMPOUND:18794-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C09666 "KEGG COMPOUND" xref: NIST Chemistry WebBook:18794-84-8 "CAS Registry Number" is_a: CHEBI:39241 ! beta-farnesene [Term] id: CHEBI:104199 name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide alt_id: CHEBI:43778 is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:29348 ! fatty amide [Term] id: CHEBI:104228 name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide alt_id: CHEBI:44534 is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:29348 ! fatty amide relationship: has_functional_parent CHEBI:30653 ! homoserine [Term] id: CHEBI:10423 name: oleandrose def: "A dideoxyhexose that has formula C7H14O4." [] synonym: "2,6-Dideoxy-3-O-methyl-arabino-hexose" RELATED [ChemIDplus:] synonym: "2,6-dideoxy-3-O-methyl-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYBREOSJSERKM-ACZMJKKPBT" RELATED InChIKey [ChEBI:] synonym: "Oleandrose" EXACT [KEGG COMPOUND:] xref: ChemIDplus:6786-76-1 "CAS Registry Number" xref: KEGG COMPOUND:6786-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C08237 "KEGG COMPOUND" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:10432 name: 2-naphthol alt_id: CHEBI:113336 def: "A naphthol that has formula C10H8O." [] synonym: "2-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "2-Naphthol" EXACT [KEGG COMPOUND:] synonym: "beta-hydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Naphthol" RELATED [KEGG COMPOUND:] synonym: "beta-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWAZRIHNYRIHIV-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:742134 "Beilstein Registry Number" xref: ChemIDplus:135-19-3 "CAS Registry Number" xref: Gmelin:27395 "Gmelin Registry Number" xref: KEGG COMPOUND:135-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C11713 "KEGG COMPOUND" xref: NIST Chemistry WebBook:135-19-3 "CAS Registry Number" is_a: CHEBI:35682 ! naphthol relationship: has_role CHEBI:35444 ! antinematodal drug [Term] id: CHEBI:10435 name: beta-obscurine def: "A quinoline alkaloid that has formula C17H24N2O." [] synonym: "(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3-dien-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCN(C)[C@]11C[C@H](C)C[C@H]2Cc2[nH]c(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "beta-Obscurine" EXACT [KEGG COMPOUND:] synonym: "C17H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIQKNJDHWYZFFT-ABNCOOCADG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:467-79-8 "CAS Registry Number" xref: KEGG COMPOUND:C09890 "KEGG COMPOUND" is_a: CHEBI:26509 ! quinoline alkaloid [Term] id: CHEBI:10439 name: beta-pyrufuran is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:10441 name: beta-santalol def: "A norbornane monoterpenoid that has formula C15H24O." [] synonym: "(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol" RELATED [ChemIDplus:] synonym: "(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol" RELATED [ChemIDplus:] synonym: "beta-Santalenol" RELATED [ChemIDplus:] synonym: "beta-Santalol" EXACT [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJYKYCDSGQGTRJ-GQYWAMEOBR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77-42-9 "CAS Registry Number" xref: KEGG COMPOUND:77-42-9 "CAS Registry Number" xref: KEGG COMPOUND:C09720 "KEGG COMPOUND" xref: NIST Chemistry WebBook:77-42-9 "CAS Registry Number" is_a: CHEBI:25590 ! norbornane monoterpenoid is_a: CHEBI:33911 ! penten-1-ols [Term] id: CHEBI:10443 name: (+)-beta-selinene def: "A beta-selinene that has formula C15H24." [] synonym: "(+)-beta-selinene" EXACT [NIST Chemistry WebBook:] synonym: "(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "beta-eudesmene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Selinene" RELATED [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOVSPTNQHMDJAG-QLFBSQMIBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2044561 "Beilstein Registry Number" xref: Beilstein:4664142 "Beilstein Registry Number" xref: ChemIDplus:17066-67-0 "CAS Registry Number" xref: KEGG COMPOUND:17066-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C09723 "KEGG COMPOUND" xref: NIST Chemistry WebBook:17066-67-0 "CAS Registry Number" is_a: CHEBI:49276 ! beta-selinene relationship: is_enantiomer_of CHEBI:49274 ! (-)-beta-selinene [Term] id: CHEBI:10472 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid that has formula C9H12O4." [] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol" RELATED [UniProt:] synonym: "cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-MWXBQNGFDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11588 "KEGG COMPOUND" is_a: CHEBI:48691 ! 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid relationship: is_enantiomer_of CHEBI:48690 ! 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid [Term] id: CHEBI:104872 name: rolipram alt_id: CHEBI:32104 def: "Pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor." [] synonym: "4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone" RELATED [ChemIDplus:] synonym: "4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21NO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJORMJIFDVBMOB-HCKMINDGCN" RELATED InChIKey [ChEBI:] synonym: "rolipram" RELATED INN [ChemIDplus:] synonym: "rolipramum" RELATED INN [ChemIDplus:] xref: Beilstein:1588548 "Beilstein Registry Number" xref: ChemIDplus:61413-54-5 "CAS Registry Number" xref: KEGG DRUG:D01783 "KEGG DRUG" is_a: CHEBI:38275 ! pyrrolidinone relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:50218 ! phosphodiesterase inhibitor [Term] id: CHEBI:10545 name: electron def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] synonym: "[*-]" RELATED SMILES [ChEBI:] synonym: "beta" RELATED [IUPAC:] synonym: "beta(-)" RELATED [ChEBI:] synonym: "beta-particle" RELATED [IUPAC:] synonym: "e" RELATED [IUPAC:] synonym: "e-" RELATED [KEGG COMPOUND:] synonym: "electron" EXACT [KEGG COMPOUND:] synonym: "electron" EXACT IUPAC_NAME [IUPAC:] synonym: "electron" EXACT [ChEBI:] synonym: "negatron" RELATED [IUPAC:] xref: KEGG COMPOUND:C05359 "KEGG COMPOUND" is_a: CHEBI:36338 ! lepton [Term] id: CHEBI:105666 name: 1-(1-phenylcyclohexyl)piperidine alt_id: CHEBI:39633 is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:10575 name: gamma-nonanolactone is_a: CHEBI:22950 ! butan-4-olide relationship: has_functional_parent CHEBI:29019 ! nonanoic acid [Term] id: CHEBI:10577 name: gamma-terpinene alt_id: CHEBI:545592 alt_id: CHEBI:546334 alt_id: CHEBI:605832 def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton." [] synonym: "1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Isopropyl-1-methyl-1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "Crithmene" RELATED [ChemIDplus:] synonym: "gamma-Terpinene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YKFLAYDHMOASIY-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Moslene" RELATED [ChemIDplus:] synonym: "p-Mentha-1,4-diene" RELATED [ChemIDplus:] xref: ChemIDplus:99-85-4 "CAS Registry Number" xref: KEGG COMPOUND:99-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C09900 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090027 "LIPID MAPS instance" is_a: CHEBI:35187 ! monoterpene [Term] id: CHEBI:10580 name: gamma-undecanolactone is_a: CHEBI:22950 ! butan-4-olide relationship: has_functional_parent CHEBI:32368 ! undecanoic acid [Term] id: CHEBI:10583 name: kappa-carrageenan def: "A carrageenan that has formula (C12H17O12S)n." [] synonym: "(1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H17O12S)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1/fC24H36O25S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOZWUKQPJXOIG-QZXURXRTDG" RELATED InChIKey [ChEBI:] synonym: "kappa-Carrageenan" EXACT [KEGG COMPOUND:] synonym: "kappa-carrageenans" RELATED [UniProt:] xref: Beilstein:8971047 "Beilstein Registry Number" xref: ChemIDplus:11114-20-8 "CAS Registry Number" xref: KEGG COMPOUND:11114-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C02607 "KEGG COMPOUND" is_a: CHEBI:3435 ! carrageenan [Term] id: CHEBI:10586 name: 3-carboxyphenyl phenylacetamidomethylphosphonate def: "An organic 3-carboxyphenyl phosphonate monoester." [] synonym: "3-[(hydroxy{[(phenylacetyl)amino]methyl}phosphoryl)oxy]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxyphenyl phenylacetamidomethylphosphonate" EXACT [ChemIDplus:] synonym: "C16H16NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNMYMXNEUQFAJ-KVDFDCKECZ" RELATED InChIKey [ChEBI:] synonym: "m-Carboxyphenyl phenylacetamidomethylphosphonate" RELATED [KEGG COMPOUND:] synonym: "m-Cppamp" RELATED [ChemIDplus:] synonym: "OC(=O)c1cccc(OP(O)(=O)CNC(=O)Cc2ccccc2)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:125319-03-1 "CAS Registry Number" xref: KEGG COMPOUND:C04684 "KEGG COMPOUND" is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester relationship: has_role CHEBI:35625 ! beta-lactamase inhibitor [Term] id: CHEBI:10588 name: 1-(3-chlorophenyl)piperazine alt_id: CHEBI:105884 def: "A N-arylpiperazine that has formula C10H13ClN2." [] synonym: "1-(3-chlorophenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3-Chlorophenyl)piperazine" EXACT [KEGG COMPOUND:] synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)N1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHFVKMTVMIZMIK-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "m-Chlorophenylpiperazine" RELATED [KEGG COMPOUND:] xref: Beilstein:8409 "Beilstein Registry Number" xref: ChemIDplus:6640-24-0 "CAS Registry Number" xref: KEGG COMPOUND:6640-24-0 "CAS Registry Number" xref: KEGG COMPOUND:C11738 "KEGG COMPOUND" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:10589 name: m-toluic acid alt_id: CHEBI:205660 def: "A methylbenzoic acid that has formula C8H8O2." [] synonym: "3-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-toluic acid" RELATED [ChemIDplus:] synonym: "beta-Bethylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Methylbenzoic acid" RELATED [ChemIDplus:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPSDUZXPYCFOSQ-BGGKNDAXCV" RELATED InChIKey [ChEBI:] synonym: "m-Toluic Acid" EXACT [KEGG COMPOUND:] synonym: "m-Toluylic acid" RELATED [KEGG COMPOUND:] synonym: "meta-Toluic acid" RELATED [ChemIDplus:] xref: Beilstein:970526 "Beilstein Registry Number" xref: ChemIDplus:99-04-7 "CAS Registry Number" xref: KEGG COMPOUND:99-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C07211 "KEGG COMPOUND" is_a: CHEBI:25280 ! methylbenzoic acid relationship: is_conjugate_acid_of CHEBI:28795 ! m-toluate [Term] id: CHEBI:105985 name: (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate alt_id: CHEBI:41623 is_a: CHEBI:48626 ! pyranoindolizinoquinoline is_a: CHEBI:48627 ! bipiperidinecarboxylate ester [Term] id: CHEBI:1060 name: 2-dehydro-3-deoxy-D-arabinonic acid synonym: "(4S)-4,5-dihydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-arabinonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-pentonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-xylonate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-PJVXUWSXDP" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1704607 "Beilstein Registry Number" xref: KEGG COMPOUND:C03826 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:20912 ! D-arabinonic acid relationship: is_conjugate_acid_of CHEBI:16699 ! 2-dehydro-3-deoxy-D-arabinonate relationship: is_enantiomer_of CHEBI:17647 ! 2-dehydro-3-deoxy-L-arabinonic acid [Term] id: CHEBI:10615 name: omega-hydroxy fatty acid def: "Any member of the class of naturally-occurring straight-chain fatty acids n carbon atoms long with a carboxyl group at position 1 and a hydroxyl at position n (omega)." [] synonym: "CH2O3(CH2)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "omega-Hydroxy fatty acid" EXACT [KEGG COMPOUND:] synonym: "omega-hydroxy fatty acids" RELATED [ChEBI:] xref: CiteXplore:13771448 "PubMed citation" xref: CiteXplore:16660004 "PubMed citation" xref: KEGG COMPOUND:C03547 "KEGG COMPOUND" is_a: CHEBI:24654 ! hydroxy fatty acid [Term] id: CHEBI:10631 name: p-methylaminophenyl sulfate is_a: CHEBI:37919 ! aryl sulfate [Term] id: CHEBI:10642 name: scyllo-inositol alt_id: CHEBI:588264 def: "An inositol that has formula C6H12O6." [] synonym: "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,3,5/2,4,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cocositol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-CDRYSYESBJ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Quercinitol" RELATED [ChemIDplus:] synonym: "Scyllitol" RELATED [ChemIDplus:] synonym: "scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "scyllo-Inositol" EXACT [KEGG COMPOUND:] xref: Beilstein:2206312 "Beilstein Registry Number" xref: ChemIDplus:488-59-5 "CAS Registry Number" xref: Gmelin:561300 "Gmelin Registry Number" xref: KEGG COMPOUND:488-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C06153 "KEGG COMPOUND" xref: NIST Chemistry WebBook:488-59-5 "CAS Registry Number" is_a: CHEBI:24848 ! inositol [Term] id: CHEBI:10650 name: sumatriptan alt_id: CHEBI:127111 alt_id: CHEBI:408596 synonym: "(3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide" RELATED [IUPHAR:] synonym: "1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-(dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide" RELATED [ChemIDplus:] synonym: "3-[2-(dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "Imigran" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Imitrex" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQKPFRSPSRPDEB-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Sumatran" RELATED [DrugBank:] synonym: "sumatriptan" RELATED INN [ChEBI:] synonym: "sumatriptan" RELATED INN [KEGG DRUG:] synonym: "sumatriptanum" RELATED INN [ChEBI:] synonym: "Sumax" RELATED [DrugBank:] xref: Beilstein:5346011 "Beilstein Registry Number" xref: ChemIDplus:103628-46-2 "CAS Registry Number" xref: DrugBank:DB00669 "DrugBank" xref: KEGG COMPOUND:103628-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C07319 "KEGG COMPOUND" xref: KEGG DRUG:D00451 "KEGG DRUG" xref: NIST Chemistry WebBook:103628-46-2 "CAS Registry Number" is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:28969 ! N,N-dimethyltryptamine relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:106738 name: (S)-famoxadone alt_id: CHEBI:42515 is_a: CHEBI:59340 ! famoxadone [Term] id: CHEBI:10696 name: (3S)-3-hydroxy-L-aspartic acid def: "The (3S)-diastereomer of 3-hydroxy-L-aspartic acid." [] synonym: "(2S,3S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-DIZWFQAUDX" RELATED InChIKey [ChEBI:] synonym: "L-threo-3-Hydroxyaspartate" RELATED [KEGG COMPOUND:] synonym: "N[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "threo-3-Hydroxy-L-aspartate" RELATED [KEGG COMPOUND:] xref: Beilstein:2046208 "Beilstein Registry Number" xref: KEGG COMPOUND:7298-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C11511 "KEGG COMPOUND" is_a: CHEBI:48423 ! 3-hydroxy-L-aspartic acid relationship: is_conjugate_acid_of CHEBI:17838 ! (3S)-3-hydroxy-L-aspartate(2-) relationship: is_conjugate_acid_of CHEBI:57251 ! (3S)-3-hydroxy-L-aspartate(1-) [Term] id: CHEBI:10698 name: 2-cis,6-trans,10-trans-geranylgeranyl diphosphate def: "A geranylgeranyl diphosphate that has formula C20H36O7P2." [] synonym: "(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-RJXYEHLBDA" RELATED InChIKey [ChEBI:] synonym: "trans,trans,cis-Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "trans,trans,cis-Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:8951366 "Beilstein Registry Number" xref: KEGG COMPOUND:C11356 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104010003 "LIPID MAPS instance" is_a: CHEBI:15831 ! geranylgeranyl diphosphate [Term] id: CHEBI:10702 name: (1R,2R)-cyclohexa-3,5-diene-1,2-diol def: "A trans-cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." [] synonym: "(1R,2R)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRSQRPHLBEPTP-PHDIDXHHBT" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "trans-1,2-Dihydrobenzene-1,2-diol" RELATED [KEGG COMPOUND:] xref: Beilstein:1928465 "Beilstein Registry Number" xref: Beilstein:4658201 "Beilstein Registry Number" xref: KEGG COMPOUND:C04221 "KEGG COMPOUND" is_a: CHEBI:16740 ! trans-cyclohexa-3,5-diene-1,2-diol relationship: is_enantiomer_of CHEBI:12855 ! (1S,2S)-cyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:10723 name: trans-dec-2-enoyl-CoA synonym: "(2E)-Decenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-[3-(4-{[3-({2-[(2E)-dec-2-noylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H52N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGNBGCRQQFMNBM-MOJAGMKRDC" RELATED InChIKey [ChEBI:] synonym: "trans-2-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-Dec-2-enoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05275 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:50467 ! trans-dec-2-enoic acid [Term] id: CHEBI:107502 name: (4-oxo-3-\{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid alt_id: CHEBI:46609 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:38768 ! phthalazines relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:10782 name: (-)-perillyl alcohol alt_id: CHEBI:498942 def: "A perillyl alcohol that has formula C10H16O." [] synonym: "(-)-Perillyl alcohol" EXACT [KEGG COMPOUND:] synonym: "4-isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChEBI:] synonym: "[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CCC(CO)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDTYTMIUWGWIMO-SNVBAGLBBH" RELATED InChIKey [ChEBI:] synonym: "Perillyl alcohol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02452 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090008 "LIPID MAPS instance" is_a: CHEBI:15420 ! perillyl alcohol [Term] id: CHEBI:107853 name: 1-(3-mercapto-2-methylpropionyl)pyrrolidine-2-carboxylic acid alt_id: CHEBI:43885 is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:10790 name: methylenediurea def: "An urea that has formula C3H8N4O2." [] synonym: "1-[(carbamoylamino)methyl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)/f/h6-7H,4-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQVLODRFGIKJHZ-SEXJHTLYCK" RELATED InChIKey [ChEBI:] synonym: "N,N''-methanediyldiurea" RELATED [IUPAC:] synonym: "N,N''-methylenebis(urea)" RELATED [ChemIDplus:] synonym: "N,N''-methylenediurea" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)NCNC(N)=O" RELATED SMILES [ChEBI:] synonym: "NH2-CO-NH-CH2-NH-CO-NH2" RELATED [ChEBI:] xref: Beilstein:1812254 "Beilstein Registry Number" xref: ChemIDplus:13547-17-6 "CAS Registry Number" xref: Gmelin:694187 "Gmelin Registry Number" is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:10836 name: 2',3,4,4',6'-pentahydroxychalcone def: "A chalcone that has formula C15H12O6." [] synonym: "3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C(=O)c1c(O)cc(O)cc1O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "C15H12O6" RELATED FORMULA [ChEBI:] synonym: "Eriodictyol chalcone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CRBYNQCDRNZCNX-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:73692-51-0 "CAS Registry Number" xref: KEGG COMPOUND:C15525 "KEGG COMPOUND" is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:108572 name: N-(1H-benzimidazol-2-yl)-3-[(3-\{3-[(1H-benzimidazol-2-ylamino)carbonyl]benzyl}-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl)methyl]benzamide alt_id: CHEBI:39583 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:46948 ! diazepanone is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:10860 name: (2R,3S)-2-methylcitrate(3-) def: "A 2-methylcitrate(3-) that has formula C7H7O7." [] synonym: "(2R, 3S)-2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1/fC7H7O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-GOPJBRGUDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02225 "KEGG COMPOUND" is_a: CHEBI:15598 ! 2-methylcitrate(3-) relationship: is_conjugate_base_of CHEBI:30836 ! (2R,3S)-2-methylcitric acid [Term] id: CHEBI:108682 name: 7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine alt_id: CHEBI:45836 is_a: CHEBI:48036 ! N-glycosylpyrrolopyrimidine [Term] id: CHEBI:1088 name: 2-deoxystreptamine 4-phosphate is_a: CHEBI:26613 ! scyllo-inositol phosphate relationship: has_functional_parent CHEBI:27955 ! streptamine [Term] id: CHEBI:10956 name: (E)-cinnamoyl-CoA def: "The (E)-isomer of cinnamoyl-CoA." [] synonym: "(E)-cinnamoyl-CoA" EXACT [UniProt:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Cinnamoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(3-phenyl-2-propenoate), (E)-" RELATED [ChemIDplus:] synonym: "InChI=1/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,43-44,46,48H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-SCXVRQLXDQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76109-04-1 "CAS Registry Number" is_a: CHEBI:15463 ! cinnamoyl-CoA relationship: is_conjugate_acid_of CHEBI:57252 ! (E)-cinnamoyl-CoA(4-) [Term] id: CHEBI:10965 name: (R)-2,3,4,5-tetrahydrodipicolinate(2-) def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." [] synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:] synonym: "(R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [UniProt:] synonym: "[O-]C(=O)[C@H]1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m1/s1/fC7H7NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-INTJUWAKDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:11408 ! 2,3,4,5-tetrahydrodipicolinate(2-) relationship: is_enantiomer_of CHEBI:16845 ! (S)-2,3,4,5-tetrahydrodipicolinate(2-) [Term] id: CHEBI:10970 name: (R)-2-benzylsuccinyl-CoA def: "The (R)-enantiomer of 2-benzylsuccinyl-CoA." [] synonym: "(R)-2-Benzylsuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26+,30-/m1/s1/f/h34-35,41,47-48,50,52H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KIRGTNPWUTXDFF-DCXMKUPJDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09817 "KEGG COMPOUND" is_a: CHEBI:22746 ! 2-benzylsuccinyl-CoA relationship: is_conjugate_acid_of CHEBI:57253 ! (R)-2-benzylsuccinyl-CoA(4-) [Term] id: CHEBI:10979 name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate" RELATED [KEGG COMPOUND:] synonym: "C8H13O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1/fC8H13O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RILHUWWTCSDPAN-MQYGFESBDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04546 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:17663 ! (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid [Term] id: CHEBI:10980 name: (R)-3-(4-hydroxyphenyl)lactate def: "A 3-(4-hydroxyphenyl)lactate that has formula C9H9O4." [] synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1/fC9H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-IOUPDLAODF" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03964 "KEGG COMPOUND" is_a: CHEBI:36659 ! 3-(4-hydroxyphenyl)lactate relationship: is_conjugate_base_of CHEBI:16003 ! (R)-3-(4-hydroxyphenyl)lactic acid [Term] id: CHEBI:10983 name: (R)-3-hydroxybutyrate alt_id: CHEBI:606525 synonym: "C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1/fC4H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-HQUDUMTBDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:37054 ! 3-hydroxybutyrate relationship: is_conjugate_base_of CHEBI:17066 ! (R)-3-hydroxybutyric acid relationship: is_enantiomer_of CHEBI:11047 ! (S)-3-hydroxybutyrate [Term] id: CHEBI:10986 name: (R)-4'-phosphopantothenate(3-) def: "An amidoalkyl phosphate that has formula C9H15NO8P." [] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1/fC9H15NO8P/h10H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XHFVGHPGDLDEQO-ZHRNXVNNDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37481 ! amidoalkyl phosphate relationship: has_functional_parent CHEBI:46905 ! (R)-pantothenic acid relationship: is_conjugate_base_of CHEBI:20891 ! (R)-4'-phosphopantothenate(2-) [Term] id: CHEBI:11009 name: (R)-3-phenyllactate def: "A 3-phenyllactate that has formula C9H9O3." [] synonym: "(2R)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1/fC9H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-HYVNGQRKDX" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:8100 ! 3-phenyllactate relationship: is_conjugate_base_of CHEBI:32978 ! (R)-3-phenyllactic acid relationship: is_enantiomer_of CHEBI:32979 ! (S)-3-phenyllactate [Term] id: CHEBI:11010 name: (R)-phenyllactoyl-CoA def: "An acyl-CoA having (R)-phenyllactoyl as the S-acyl group." [] synonym: "(R)-3-phenyllactyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FKMUDVUPQINOSF-JPANNNQFDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16257 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57254 ! (R)-phenyllactoyl-CoA(4-) [Term] id: CHEBI:11022 name: (S)-4-amino-5-oxopentanoate def: "A monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "(4S)-4-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@@H](N)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1/fC5H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUUQNGXJSEWTF-CRGCGFDHDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:15757 ! (S)-4-amino-5-oxopentanoic acid [Term] id: CHEBI:11041 name: (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid def: "An imidazole that has formula C6H8N2O3." [] synonym: "3-[(5S)-4-oxo-4,5-dihydro-1H-imidazol-5-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEXMLHKQVUFYME-LWHGYYHODL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC[C@@H]1NC=NC1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24780 ! imidazoles relationship: is_conjugate_acid_of CHEBI:57255 ! 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide [Term] id: CHEBI:110423 name: clodronic acid def: "Methylene chloride in which both hydrogens are substituted by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." [] synonym: "(Dichloro-phosphono-methyl)-phosphonic acid" RELATED [ChEMBL:] synonym: "(dichloromethanediyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(dichloromethylene)bisphosphonic acid" RELATED [ChEBI:] synonym: "(dichloromethylene)diphosphonic acid" RELATED [ChEBI:] synonym: "acide clodronique" RELATED INN [ChemIDplus:] synonym: "acido clodronico" RELATED INN [ChemIDplus:] synonym: "acidum clodronicum" RELATED INN [ChemIDplus:] synonym: "CH4Cl2O6P2" RELATED FORMULA [ChEBI:] synonym: "clodronate" RELATED [ChemIDplus:] synonym: "clodronic acid" RELATED INN [ChemIDplus:] synonym: "clodronsaeure" RELATED [ChemIDplus:] synonym: "dichloromethylene-1,1-bisphosphonic acid" RELATED [ChEBI:] synonym: "dichloromethylene-1,1-diphosphonic acid" RELATED [ChEBI:] synonym: "dichloromethylidene diphosphonate" RELATED [ChemIDplus:] synonym: "InChI=1/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACSIXWWBWUQEHA-QHPLZEHWCZ" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)C(Cl)(Cl)P(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1876367 "Beilstein Registry Number" xref: ChEMBL:15658873 "PubMed citation" xref: ChEMBL:7818726 "PubMed citation" xref: ChEMBL:8421279 "PubMed citation" xref: ChemIDplus:10596-23-3 "CAS Registry Number" xref: DrugBank:DB00720 "DrugBank" xref: KEGG DRUG:D03545 "KEGG DRUG" xref: Patent:BE672205 "Patent" is_a: CHEBI:26069 ! phosphonic acids is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: is_conjugate_acid_of CHEBI:59585 ! clondronate(2-) [Term] id: CHEBI:11047 name: (S)-3-hydroxybutyrate alt_id: CHEBI:606864 synonym: "C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-BQYZCIOTDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:37054 ! 3-hydroxybutyrate relationship: is_conjugate_base_of CHEBI:17290 ! (S)-3-hydroxybutyric acid relationship: is_enantiomer_of CHEBI:10983 ! (R)-3-hydroxybutyrate [Term] id: CHEBI:11060 name: (S)-carnitine alt_id: CHEBI:549258 alt_id: CHEBI:592082 def: "A carnitine that has formula C7H15NO3." [] synonym: "(+)-Carnitine" RELATED [ChemIDplus:] synonym: "(3S)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Carnitine" EXACT [KEGG COMPOUND:] synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "Carnitine D-form" RELATED [ChemIDplus:] synonym: "D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "D-Carnitine" RELATED [KEGG COMPOUND:] synonym: "d-Carnitine" RELATED [ChemIDplus:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-LURJTMIEBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4292316 "Beilstein Registry Number" xref: ChemIDplus:541-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C15025 "KEGG COMPOUND" is_a: CHEBI:17126 ! carnitine is_a: CHEBI:3424 ! carnitinium relationship: is_conjugate_base_of CHEBI:51453 ! (S)-carnitinium relationship: is_enantiomer_of CHEBI:16347 ! (R)-carnitine [Term] id: CHEBI:1107 name: 2-hexaprenyl-6-hydroxyphenol def: "A phenol that has formula C36H54O2." [] synonym: "2-Hexaprenyl-6-hydroxyphenol" EXACT [KEGG COMPOUND:] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H54O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+" RELATED InChI [ChEBI:] synonym: "InChIKey=LXZAKEGPNJYZBT-LSRIWWPWBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05801 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:1109 name: 2-hexaprenyl-6-methoxyphenol def: "A phenol that has formula C37H56O2." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hexaprenyl-6-methoxyphenol" EXACT [KEGG COMPOUND:] synonym: "C37H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=WVPRAWNIVDFQBO-DUBIXASGBJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05802 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:1110 name: 2-hexaprenylphenol def: "A phenol that has formula C36H54O." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hexaprenylphenol" EXACT [KEGG COMPOUND:] synonym: "C36H54O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=SWYAYSXDWCPYPJ-DUBIXASGBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05800 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:1113 name: cis-2-hydroxypenta-2,4-dienoic acid def: "A 2-hydroxypenta-2,4-dienoic acid that has formula C5H6O3." [] synonym: "(2E)-2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-2-Hydroxypenta-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-YANGYFCFDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C/C=C" RELATED SMILES [ChEBI:] xref: Beilstein:10772855 "Beilstein Registry Number" xref: KEGG COMPOUND:159694-16-3 "CAS Registry Number" xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" is_a: CHEBI:18355 ! 2-hydroxypenta-2,4-dienoic acid [Term] id: CHEBI:11152 name: 1,2-didecanoylglycerol def: "A 1,2-diglyceride that has formula C23H44O5." [] synonym: "1,2-dicaprin" RELATED [ChemIDplus:] synonym: "3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H44O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GNSDEDOVXZDMKM-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:1805171 "Beilstein Registry Number" xref: ChemIDplus:17863-69-3 "CAS Registry Number" is_a: CHEBI:49172 ! 1,2-diglyceride [Term] id: CHEBI:11173 name: 1,4-dihydroxy-2-naphthoate synonym: "1,4-dihydroxynaphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1/fC11H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOJUXHHACRXLTD-XGUGTPPBCA" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(C([O-])=O)c(O)c2ccccc12" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:36107 ! 2-naphthoate relationship: is_conjugate_base_of CHEBI:18094 ! 1,4-dihydroxy-2-naphthoic acid [Term] id: CHEBI:111762 name: nordazepam alt_id: CHEBI:7624 is_a: CHEBI:35500 ! 1,4-benzodiazepinone is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:11222 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium def: "A pyridinium salt that has formula C11H13N4." [] synonym: "1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13N4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2ccccc2)c(N)n1" RELATED SMILES [ChEBI:] synonym: "Heteropyrithiamine" RELATED [ChEBI:] synonym: "InChI=1/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SPQICHFDXHERAC-GAJRPKRDCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:11230 name: 1-O-acylglycerophosphocholine alt_id: CHEBI:53029 def: "A glycerophosphocholine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment." [] synonym: "1-acylglycerophosphocholine" RELATED [UniProt:] synonym: "1-O-acylglycerophosphocholines" RELATED [ChEBI:] synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] synonym: "lysophosphatidylcholine" RELATED [ChEBI:] is_a: CHEBI:36313 ! glycerophosphocholine [Term] id: CHEBI:11302 name: 10-desacetyltaxuyunnanin C alt_id: CHEBI:511662 def: "A taxane diterpenoid that has formula C26H38O7." [] synonym: "10beta-hydroxytaxa-4(20),11-diene-2alpha,5alpha,14beta-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](CC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "C26H38O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAKDXBHPGCOTQG-SFPMZPPXBV" RELATED InChIKey [ChEBI:] is_a: CHEBI:50367 ! taxane diterpenoid [Term] id: CHEBI:11305 name: 10-hydroxydecanoate def: "A hydroxy monocarboxylic acid anion that has formula C10H19O3." [] synonym: "C10H19O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1/fC10H19O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJCJVMMDTBEITC-LESHCUFDCW" RELATED InChIKey [ChEBI:] synonym: "OCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4800124 "Beilstein Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17409 ! 10-hydroxydecanoic acid [Term] id: CHEBI:11320 name: 13-hydroxydocosanoate def: "A hydroxy monocarboxylic acid anion that has formula C22H43O3." [] synonym: "13-hydroxydocosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H43O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1/fC22H43O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYCZEMFWXYCUSJ-ZRRCCHGSCQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03049 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:23858 ! behenate relationship: is_conjugate_base_of CHEBI:17314 ! 13-hydroxydocosanoic acid [Term] id: CHEBI:113454 name: 1-methyl-1H-imidazole def: "A 1H-imidazole having a methyl substituent at the N-1 position." [] synonym: "1-methyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylimidazole" RELATED [ChemIDplus:] synonym: "C4H6N2" RELATED FORMULA [ChEBI:] synonym: "Cn1ccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MCTWTZJPVLRJOU-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "N-Methylimidazole" RELATED [ChemIDplus:] xref: Beilstein:105197 "Beilstein Registry Number" xref: ChemIDplus:616-47-7 "CAS Registry Number" xref: Gmelin:2403 "Gmelin Registry Number" xref: NIST Chemistry WebBook:616-47-7 "CAS Registry Number" is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:1135 name: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWGXDZHCLRMDFE-NCMUMGSKDD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C/C=C\\C(=O)c1ccccc1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C07731 "KEGG COMPOUND" is_a: CHEBI:35960 ! 6-oxo monocarboxylic acid is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:35962 ! sorbic acid relationship: is_conjugate_acid_of CHEBI:36538 ! 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate [Term] id: CHEBI:113629 name: 4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine alt_id: CHEBI:45508 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48587 ! piperidinylimidazole is_a: CHEBI:48588 ! aminopiperidine [Term] id: CHEBI:11369 name: 1L-myo-inositol 1,2,3,4,6-pentakisphosphate def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "1L-myo-inositol 1,2,3,4,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H17O21P5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4+,5-,6+/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-NGZYMBCUDW" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7742493 "Beilstein Registry Number" xref: Beilstein:9175136 "Beilstein Registry Number" is_a: CHEBI:25447 ! myo-inositol pentakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_acid_of CHEBI:57257 ! 1L-myo-inositol 1,2,3,4,6-pentakisphosphate(10-) [Term] id: CHEBI:11408 name: 2,3,4,5-tetrahydrodipicolinate(2-) synonym: "2,3,4,5-tetrahydrodipicolinate" RELATED [UniProt:] synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/fC7H7NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-SVHYPDHYCV" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36167 ! dipicolinate(2-) relationship: is_conjugate_base_of CHEBI:32976 ! 2,3,4,5-tetrahydrodipicolinic acid [Term] id: CHEBI:11412 name: (2R,3S,4S)-leucocyanidin alt_id: CHEBI:307747 def: "A leucocyanidin that has formula C15H14O7." [] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol" RELATED [ChEBI:] synonym: "C15H14O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBZWTSHAFILOTE-SOUVJXGZBN" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:6574536 "Beilstein Registry Number" is_a: CHEBI:15758 ! leucocyanidin [Term] id: CHEBI:11421 name: 2,3-dihydrodipicolinate(2-) def: "A dihydrodipicolinate(2-) that has formula C7H5NO4." [] synonym: "2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1CC=CC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/fC7H5NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-FWKLKICRCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:14148 ! dihydrodipicolinate(2-) relationship: is_conjugate_base_of CHEBI:48052 ! 2,3-dihydrodipicolinic acid [Term] id: CHEBI:11424 name: 2,3-dihydroxy-3-methylbutanoate def: "A hydroxy monocarboxylic acid anion that has formula C5H9O4." [] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/fC5H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-KPLRCHEZCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:15689 ! 2,3-dihydroxy-3-methylbutanoic acid [Term] id: CHEBI:114248 name: pentaglycine synonym: "InChI=1/C10H17N5O6/c11-1-6(16)12-2-7(17)13-3-8(18)14-4-9(19)15-5-10(20)21/h1-5,11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)(H,20,21)/f/h12-15,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXHCPCSDRGLRER-MKHLGQEMCT" RELATED InChIKey [ChEBI:] synonym: "NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:48545 ! pentapeptide [Term] id: CHEBI:114366 name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one alt_id: CHEBI:47344 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38686 ! dihydroxyflavone is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:11438 name: 2,4-dichloro-cis,cis-muconate(2-) def: "A 2,4-dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)\\C=C(Cl)/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+/fC6H2Cl2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-TZBJCQQMDZ" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0292 "UM-BBD compID" is_a: CHEBI:38412 ! 2,4-dichloromuconate(2-) relationship: has_functional_parent CHEBI:32379 ! cis,cis-muconate relationship: is_conjugate_base_of CHEBI:17365 ! 2,4-dichloro-cis,cis-muconic acid [Term] id: CHEBI:11449 name: 2,5-didehydro-D-gluconate alt_id: CHEBI:58428 def: "Conjugate base of 2,5-didehydro-D-gluconic acid." [] synonym: "2,5-Didehydro-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "2,5-didehydro-D-gluconate" EXACT [UniProt:] synonym: "2-Dehydro-L-idonate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](O)(C(=O)CO)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "D-threo-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1/fC6H7O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXMWXENJQAINCC-ICQLSEHQDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3671140 "Beilstein Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:18391 ! D-gluconate relationship: is_conjugate_base_of CHEBI:18281 ! 2,5-didehydro-D-gluconic acid [Term] id: CHEBI:114785 name: erlotinib alt_id: CHEBI:40877 alt_id: CHEBI:571824 alt_id: CHEBI:617572 def: "A quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions." [] synonym: "[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine" RELATED [ChEMBL:] synonym: "C22H23N3O4" RELATED FORMULA [ChEBI:] synonym: "COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" RELATED SMILES [ChEBI:] synonym: "Erlotinib" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAKJLRGGTJKAMG-LNNLXFCOCG" RELATED InChIKey [ChEBI:] synonym: "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8798958 "Beilstein Registry Number" xref: ChEMBL:12270171 "PubMed citation" xref: ChEMBL:14684309 "PubMed citation" xref: ChEMBL:15711537 "PubMed citation" xref: ChEMBL:16480284 "PubMed citation" xref: ChEMBL:17889528 "PubMed citation" xref: ChEMBL:17983745 "PubMed citation" xref: ChemIDplus:183321-74-6 "CAS Registry Number" xref: DrugBank:183321-74-6 "CAS Registry Number" xref: DrugBank:DB00530 "DrugBank" xref: KEGG DRUG:183321-74-6 "CAS Registry Number" xref: KEGG DRUG:D07907 "KEGG DRUG" xref: PDBeChem:AQ4 "PDBeChem" is_a: CHEBI:38530 ! quinazolines relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:1148 name: 2-hydroxybutyric acid alt_id: CHEBI:675746 def: "A compound whose structure comprises a butyric acid core substituted with hydroxy at the 2-position; urinary secretion of which is increased with alcohol ingestion or hard physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals." [] synonym: "2-HB" RELATED [ChEBI:] synonym: "2-hydroxybutanoate" RELATED [ChEBI:] synonym: "2-Hydroxybutanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybutyrate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxybutyric acid" EXACT [KEGG COMPOUND:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFENDNXGAFYKQO-BRMMOCHJCT" RELATED InChIKey [ChEBI:] xref: Beilstein:878248 "Beilstein Registry Number" xref: ChemIDplus:600-15-7 "CAS Registry Number" xref: CiteXplore:164303 "PubMed citation" xref: CiteXplore:168632 "PubMed citation" xref: KEGG COMPOUND:C05984 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050004 "LIPID MAPS instance" is_a: CHEBI:24684 ! hydroxybutyric acid is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid [Term] id: CHEBI:114916 name: 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione alt_id: CHEBI:41022 is_a: CHEBI:48382 ! imidazopyridazine [Term] id: CHEBI:11502 name: 2-acylglycerophosphocholine synonym: "2-acylglycerophosphocholine" EXACT [UniProt:] synonym: "2-acylglycerophosphocholines" RELATED [ChEBI:] synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 ! glycerophosphocholine [Term] id: CHEBI:11515 name: 2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one def: "A formamidopyrimidine that has formula C10H16N5O9P." [] synonym: "1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-formylamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine" RELATED [IUBMB:] synonym: "C10H16N5O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1/f/h12-13,15,20-21H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VKMYTDDVUBGBDH-HSKGVLMXDR" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1" RELATED SMILES [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38339 ! formamidopyrimidine relationship: is_conjugate_acid_of CHEBI:57258 ! 2-amino-5-formylamino-6-(5-phosphonatoribosylamino)pyrimidin-4(3H)-one(2-) [Term] id: CHEBI:115155 name: (8xi)-cinchonan-9-ol def: "Cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy." [] synonym: "(8xi)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18?,19?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMPWYEUPVWOPIM-IHWOHKJGBX" RELATED InChIKey [ChEBI:] synonym: "OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "quinolin-4-yl(3-vinylquinuclidin-7-yl)methanol" RELATED [EMBL:] synonym: "Quinolin-4-yl-((1S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEBI:] xref: Beilstein:4699614 "Beilstein Registry Number" is_a: CHEBI:26513 ! quinolines relationship: has_parent_hydride CHEBI:59137 ! (8xi)-cinchonan [Term] id: CHEBI:115196 name: 2-hydroxybenzothiazole def: "Benzothiazole substituted with a hydroxy group at the 2-position." [] synonym: "1,3-benzothiazol-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2(3H)-Benzothiazolone" RELATED [ChemIDplus:] synonym: "2-Benzothiazolol" RELATED [ChemIDplus:] synonym: "2-Benzothiazolone" RELATED [ChemIDplus:] synonym: "3H-Benzothiazol-2-one" RELATED [ChEMBL:] synonym: "C7H5NOS" RELATED FORMULA [ChEBI:] synonym: "HBT" RELATED [ChEBI:] synonym: "InChI=1/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEDUAINPPJYDJZ-BGGKNDAXCB" RELATED InChIKey [ChEBI:] synonym: "Oc1nc2ccccc2s1" RELATED SMILES [ChEBI:] xref: Beilstein:742522 "Beilstein Registry Number" xref: ChEMBL:9544213 "PubMed citation" xref: ChemIDplus:934-34-9 "CAS Registry Number" xref: CiteXplore:18568896 "PubMed citation" is_a: CHEBI:45993 ! benzothiazole [Term] id: CHEBI:115239 name: 3-quinuclidinol def: "Quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group." [] synonym: "(+-)-3-quinuclidinol" RELATED [ChEBI:] synonym: "1-Aza-bicyclo[2.2.2]octan-3-ol" RELATED [ChEMBL:] synonym: "1-azabicyclo[2.2.2]octan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-1-azabicyclo[2.2.2]octane" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxyquinuclidine" RELATED [ChemIDplus:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLICPVPXWEGCA-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "OC1C[N@@]2CC[C@H]1CC2" RELATED SMILES [ChEBI:] synonym: "quinuclidin-3-ol" RELATED [ChemIDplus:] xref: ChEMBL:8487254 "PubMed citation" xref: ChemIDplus:1619-34-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1619-34-7 "CAS Registry Number" xref: Patent:US2648667 "Patent" is_a: CHEBI:26518 ! quinuclidines is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:35681 ! secondary alcohol [Term] id: CHEBI:1156 name: 2-hydroxyestrone def: "A 2-hydroxy steroid that has formula C18H22O3." [] synonym: "2,3-dihydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyestrone" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "C18H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWINWPBPEKHUOD-JPVZDGGYBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:362-06-1 "CAS Registry Number" xref: KEGG COMPOUND:362-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C05298 "KEGG COMPOUND" xref: LIPID MAPS:LMST02010032 "LIPID MAPS instance" is_a: CHEBI:36857 ! 2-hydroxy steroid relationship: has_functional_parent CHEBI:17263 ! estrone [Term] id: CHEBI:11561 name: 2-dehydropantoate def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O4." [] synonym: "2-Dehydropantoate" EXACT [KEGG COMPOUND:] synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1/fC6H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKVVTUWHANFMQC-FNHVGDDGCO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00966 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17094 ! 2-dehydropantoic acid [Term] id: CHEBI:11563 name: 2-deoxy-alpha-D-ribose 1-phosphate def: "The alpha-anomer of 2-deoxy-D-ribofuranose 1-phosphate." [] synonym: "2-deoxy-1-O-phosphono-alpha-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-alpha-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-JGQNVVOSDM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:12467 "Beilstein Registry Number" is_a: CHEBI:28542 ! 2-deoxy-D-ribofuranose 1-phosphate relationship: is_conjugate_acid_of CHEBI:57259 ! 2-deoxy-alpha-D-ribose 1-phosphate(2-) [Term] id: CHEBI:11573 name: 2-(pentaprenyloxy)dihydrophenazine def: "A phenazine that has formula C37H50N2O." [] synonym: "2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yloxy]-5,10-dihydrophenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H50N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COc1ccc2Nc3ccccc3Nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHQFDMJGFZXLP-QVNVCYKHBZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:39201 ! phenazines [Term] id: CHEBI:1159 name: 2-hydroxyethylphosphonic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:11594 name: 2-coumarate def: "A coumarate that has formula C9H7O3." [] synonym: "3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-KSBNDFKWCW" RELATED InChIKey [ChEBI:] xref: Beilstein:7022193 "Beilstein Registry Number" xref: Gmelin:1146630 "Gmelin Registry Number" is_a: CHEBI:23399 ! coumarate relationship: is_conjugate_base_of CHEBI:18176 ! 2-coumaric acid [Term] id: CHEBI:11596 name: 2-hydroxyglutarate(2-) synonym: "2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/fC5H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-ZIIRYOLHCQ" RELATED InChIKey [ChEBI:] synonym: "OC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5736650 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30921 ! glutarate(2-) relationship: is_conjugate_base_of CHEBI:36149 ! 2-hydroxyglutarate(1-) [Term] id: CHEBI:11614 name: 2-methylbut-2-enoyl-CoA def: "An acyl-CoA having 2-methylbut-2-enoyl as the S-acyl group." [] synonym: "2-methylbut-2-enoyl-CoA" EXACT [UniProt:] synonym: "2-methylcrotonoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-ZPUOUCSUDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:36432 ! 2-methylbut-2-enoic acid relationship: is_conjugate_acid_of CHEBI:57260 ! 2-methylbut-2-enoyl-CoA(4-) [Term] id: CHEBI:116225 name: nomifensine def: "An N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively." [] synonym: "(+-)-Nomifensin" RELATED [ChemIDplus:] synonym: "(+-)-Nomifensine" RELATED [ChemIDplus:] synonym: "2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine" RELATED [ChEBI:] synonym: "2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline" RELATED [ChemIDplus:] synonym: "C16H18N2" RELATED FORMULA [ChEBI:] synonym: "CN1CC(c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:] synonym: "D,L-nomifensine" RELATED [ChEBI:] synonym: "InChI=1/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPANQJNYNUNES-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Nomifenison" RELATED [NIST Chemistry WebBook:] synonym: "Nomifensin" RELATED [NIST Chemistry WebBook:] synonym: "nomifensina" RELATED INN [ChemIDplus:] synonym: "nomifensine" RELATED INN [ChemIDplus:] synonym: "Nomifensine" EXACT [NIST Chemistry WebBook:] synonym: "nomifensinum" RELATED INN [ChemIDplus:] synonym: "Nomiphensine" RELATED [NIST Chemistry WebBook:] synonym: "R/S-nomifensine" RELATED [ChEBI:] xref: Beilstein:484561 "Beilstein Registry Number" xref: ChemIDplus:24526-64-5 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: DrugBank:DB04821 "DrugBank" xref: NIST Chemistry WebBook:24526-64-5 "CAS Registry Number" is_a: CHEBI:24922 ! isoquinolines [Term] id: CHEBI:116314 name: oleamide alt_id: CHEBI:42271 def: "A fatty amide derived from oleic acid." [] synonym: "(9Z)-9-Octadecenamide" RELATED [NIST Chemistry WebBook:] synonym: "(9Z)-octadec-9-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-Octadecenamide" RELATED [ChemIDplus:] synonym: "(Z)-Octadec-9-enoic acid amide" RELATED [ChEMBL:] synonym: "9-Octadecenamide" RELATED [ChemIDplus:] synonym: "9-Octadecenamide" RELATED [NIST Chemistry WebBook:] synonym: "9Z-octadecenamide" RELATED [LIPID MAPS:] synonym: "C18H35NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "cis-9,10-Octadecenoamide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-/f/h19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FATBGEAMYMYZAF-SJCCRHFFDM" RELATED InChIKey [ChEBI:] synonym: "Oleic acid amide" RELATED [LIPID MAPS:] synonym: "Oleyl amide" RELATED [ChemIDplus:] synonym: "Oleylamide" RELATED [ChemIDplus:] xref: Beilstein:1726539 "Beilstein Registry Number" xref: ChemIDplus:301-02-0 "CAS Registry Number" xref: LIPID MAPS:LMFA08010004 "LIPID MAPS instance" xref: NIST Chemistry WebBook:301-02-0 "CAS Registry Number" is_a: CHEBI:29348 ! fatty amide [Term] id: CHEBI:11641 name: 2-oxopent-4-enoate def: "A 2-oxo monocarboxylic acid anion that has formula C5H5O3." [] synonym: "2-oxopent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxopent-4-enoate" EXACT [KEGG COMPOUND:] synonym: "[O-]C(=O)C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "C5H5O3" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1/fC5H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOXRYJAWRSNUJD-UHVOWMNUCK" RELATED InChIKey [ChEBI:] synonym: "Oxopent-4-enoate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" xref: UM-BBD:c0042 "UM-BBD compID" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:35935 ! pent-4-enoate relationship: is_conjugate_base_of CHEBI:37318 ! 2-oxopent-4-enoic acid relationship: is_tautomer_of CHEBI:37319 ! 2-hydroxypenta-2,4-dienoate [Term] id: CHEBI:11656 name: 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid def: "A dicarboxylic acid that has formula C11H12O6." [] synonym: "2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [UniProt:] synonym: "C11H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/f/h14,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-VTORVXMGCA" RELATED InChIKey [ChEBI:] synonym: "OC1C=CC=C(C1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:116735 name: benzocaine alt_id: CHEBI:3030 def: "A benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina." [] synonym: "4-aminobenzoic acid ethyl ester" RELATED [ChEBI:] synonym: "Amben ethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Benzocaina" RELATED INN [ChemIDplus:] synonym: "Benzocaine" RELATED INN [ChemIDplus:] synonym: "Benzocainum" RELATED INN [ChemIDplus:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "ethyl 4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl aminobenzoate" RELATED [KEGG COMPOUND:] synonym: "Ethyl p-aminobenzoate" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl p-aminophenylcarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BLFLLBZGZJTVJG-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "p-(Ethoxycarbonyl)aniline" RELATED [NIST Chemistry WebBook:] synonym: "p-Carbethoxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "p-Ethoxycarboxylic aniline" RELATED [NIST Chemistry WebBook:] xref: Beilstein:638434 "Beilstein Registry Number" xref: ChEMBL:10866370 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChemIDplus:94-09-7 "CAS Registry Number" xref: CiteXplore:1155304 "PubMed citation" xref: DrugBank:DB01086 "DrugBank" xref: KEGG COMPOUND:94-09-7 "CAS Registry Number" xref: KEGG COMPOUND:C07527 "KEGG COMPOUND" xref: KEGG DRUG:D00552 "KEGG DRUG" xref: NIST Chemistry WebBook:94-09-7 "CAS Registry Number" is_a: CHEBI:36054 ! benzoate ester relationship: has_role CHEBI:48425 ! topical anaesthetic [Term] id: CHEBI:11684 name: 3,3',5'-triiodo-L-thyronine def: "A 3,3',5'-triiodothyronine that has formula C15H12I3NO4." [] synonym: "3,3',5'-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodo-L-phenylalanine" RELATED [IUPAC:] synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=HZCBWYNLGPIQRK-YROMPDBNDE" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodo-L-tyrosine" RELATED [IUPAC:] xref: Beilstein:2823535 "Beilstein Registry Number" is_a: CHEBI:28774 ! 3,3',5'-triiodothyronine relationship: is_tautomer_of CHEBI:57261 ! 3,3',5'-triiodo-L-thyronine zwitterion [Term] id: CHEBI:116915 name: 4-chloroacetanilide alt_id: CHEBI:34396 def: "Acetanilide substituted at the para position by a chloro group." [] synonym: "4'-Chloroacetanilide" RELATED [ChemIDplus:] synonym: "4-Chloroacetanilide" EXACT [KEGG COMPOUND:] synonym: "C8H8ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGUOCFNAWIODMF-KZFATGLACH" RELATED InChIKey [ChEBI:] synonym: "N-(4-Chloro-phenyl)-acetamide" RELATED [ChEMBL:] synonym: "N-(4-chlorophenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(p-Chlorophenyl)acetamide" RELATED [ChemIDplus:] synonym: "N-Acetyl-p-chloroaniline" RELATED [ChemIDplus:] synonym: "p-Chloroacetanilide" RELATED [ChemIDplus:] xref: Beilstein:509638 "Beilstein Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: KEGG COMPOUND:539-03-7 "CAS Registry Number" xref: KEGG COMPOUND:C14494 "KEGG COMPOUND" xref: NIST Chemistry WebBook:539-03-7 "CAS Registry Number" is_a: CHEBI:22160 ! acetamides [Term] id: CHEBI:116962 name: fosinoprilat synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1/f/h26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOIWWYDXDVSWAZ-QDBBEVTNDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:26044 ! phosphinic acids is_a: CHEBI:26273 ! proline derivative relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:1171 name: 2-hydroxypropylphosphonic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:117351 name: piperidine-4-carboxylic acid alt_id: CHEBI:43952 is_a: CHEBI:26148 ! piperidinemonocarboxylic acid [Term] id: CHEBI:11750 name: 3-sn-phosphatidyl-L-serine def: "An sn-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions." [] synonym: "3-sn-phosphatidyl-L-serines" RELATED [ChEBI:] synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:18303 ! phosphatidyl-L-serine relationship: has_functional_parent CHEBI:17754 ! glycerol relationship: is_conjugate_acid_of CHEBI:57262 ! 3-sn-phosphatidyl-L-serine(1-) [Term] id: CHEBI:1176 name: Fe2S2 ferredoxin def: "A ferredoxin compound having a [Fe2S2] cluster as the active centre, where the iron atoms are tetrahedrally coordinated both by inorganic sulfur atoms and by sulfurs provided by four conserved cysteine (Cys) residues." [] synonym: "2-Iron ferredoxin" RELATED [KEGG COMPOUND:] xref: COMe:PRX000058 "COMe" xref: KEGG COMPOUND:C02503 "KEGG COMPOUND" is_a: CHEBI:5017 ! ferredoxin [Term] id: CHEBI:1178 name: (2S)-2-isopropylmalate(2-) def: "A 2-isopropylmalate(2-) that has formula C7H10O5." [] synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-Isopropylmalate" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1/fC7H10O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-DLXZVFHXDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02504 "KEGG COMPOUND" is_a: CHEBI:35129 ! 2-isopropylmalate(2-) relationship: is_conjugate_base_of CHEBI:35128 ! (2S)-2-isopropylmalic acid [Term] id: CHEBI:11791 name: 3-deoxy-D-manno-octulosonic acid synonym: "3-deoxy-D-manno-octulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxyoctulosonic acid" RELATED [UniProt:] synonym: "C8H14O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:24963 ! ketoaldonic acid [Term] id: CHEBI:11805 name: 3-hydroxy-2-methylpropanoate def: "A hydroxy monocarboxylic acid anion that has formula C4H7O3." [] synonym: "3-Hydroxy-2-methylpropanoate" EXACT [KEGG COMPOUND:] synonym: "3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-methylpropionate" RELATED [ChEBI:] synonym: "3-Hydroxyisobutyrate" RELATED [KEGG COMPOUND:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXBTMSZEOQQDU-PEBFBRNQCI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01188 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:18064 ! 3-hydroxy-2-methylpropanoic acid [Term] id: CHEBI:11807 name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylate def: "A monohydroxypyridine that has formula C8H5NO5." [] synonym: "5-hydroxy-6-methylpyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO5" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C([O-])=O)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2/fC8H5NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVJJEIJOKPHQOU-CICNVOBUCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38182 ! monohydroxypyridine relationship: has_functional_parent CHEBI:46861 ! cinchomeronate(2-) relationship: is_conjugate_base_of CHEBI:17978 ! 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid [Term] id: CHEBI:11812 name: 3-hydroxy-3-methyl-2-oxobutanoate def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O4." [] synonym: "2-Oxo-3-hydroxyisovalerate" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-3-methyl-2-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1/fC5H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOPJXBPONYBLB-CQYQAPAWCR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04181 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17667 ! 3-hydroxy-3-methyl-2-oxobutanoic acid [Term] id: CHEBI:11814 name: 3-hydroxy-3-methylglutaryl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1/f/h29-30,36,43-44,46,48H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CABVTRNMFUVUDM-AKTBXKAJDC" RELATED InChIKey [ChEBI:] synonym: "S-(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:15524 ! glutaryl-CoA relationship: has_functional_parent CHEBI:16831 ! 3-hydroxy-3-methylglutaric acid [Term] id: CHEBI:1184 name: maleylacetic acid def: "A 4-oxohex-2-enedioic acid that has formula C6H6O5." [] synonym: "(2Z)-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-oxo-2-hexenedioic acid" RELATED [ChemIDplus:] synonym: "2-Maleylacetate" RELATED [KEGG COMPOUND:] synonym: "4-Oxohex-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-LZXKQENIDF" RELATED InChIKey [ChEBI:] synonym: "Maleylacetate" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8544937 "Beilstein Registry Number" xref: ChemIDplus:24740-88-3 "CAS Registry Number" xref: KEGG COMPOUND:24740-88-3 "CAS Registry Number" xref: KEGG COMPOUND:C02222 "KEGG COMPOUND" is_a: CHEBI:19672 ! 4-oxohex-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:16468 ! maleylacetate [Term] id: CHEBI:11851 name: 3-methyl-2-oxobutanoate def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O3." [] synonym: "2-Oxo-3-methylbutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoisopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoisovalerate" RELATED [KEGG COMPOUND:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHKABHOOEWYVLI-SLYSZZATCC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00141 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:16530 ! 3-methyl-2-oxobutanoic acid [Term] id: CHEBI:11867 name: 3-oxo-5beta-cholanate def: "A bile acid anion that has formula C24H37O3." [] synonym: "3-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C24H37O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1/fC24H37O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIQFUORWRVZTHT-ZSNRZPEGDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 ! bile acid anion relationship: is_conjugate_base_of CHEBI:17639 ! 3-oxo-5beta-cholanic acid [Term] id: CHEBI:1188 name: 2-methoxy-17beta-estradiol 3-sulfate is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:1189 name: 2-methoxyestrone alt_id: CHEBI:419171 synonym: "2-Methoxyestrone" EXACT [KEGG COMPOUND:] synonym: "3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHEUWNKSCXYKBU-QPWUGHHJBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:362-08-3 "CAS Registry Number" xref: KEGG COMPOUND:C05299 "KEGG COMPOUND" xref: LIPID MAPS:LMST02010033 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:17263 ! estrone [Term] id: CHEBI:11892 name: N-carbamoyl-beta-alaninate def: "A beta-alanine derivative that has formula C4H7N2O3." [] synonym: "3-(carbamoylamino)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(aminocarbonyl)amino]propanoate" RELATED [ChEBI:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1/fC4H7N2O3/h6H,5H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSJWCHRYRHKBBW-MONSRBQJCP" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3663255 "Beilstein Registry Number" xref: Gmelin:675229 "Gmelin Registry Number" is_a: CHEBI:22823 ! beta-alanine derivative relationship: is_conjugate_base_of CHEBI:18261 ! N-carbamoyl-beta-alanine [Term] id: CHEBI:11893 name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate def: "A 7-oxo steroid that has formula C24H37O5." [] synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C24H37O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1/fC24H37O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHCPKKNRWFXMAT-HYQKHNTBDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 ! bile acid anion is_a: CHEBI:47789 ! 7-oxo steroid relationship: is_conjugate_base_of CHEBI:16390 ! 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid [Term] id: CHEBI:119 name: D-synephrine alt_id: CHEBI:564024 def: "A synephrine that has formula C9H13NO2." [] synonym: "(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "(-)-Oxedrine" RELATED [ChemIDplus:] synonym: "(-)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "(-)-Sympatol" RELATED [KEGG COMPOUND:] synonym: "(-)-Synephrine" RELATED [ChemIDplus:] synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC[C@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "D(-)-Synephrine" RELATED [ChemIDplus:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-VIFPVBQEBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3198818 "Beilstein Registry Number" xref: Beilstein:6891385 "Beilstein Registry Number" xref: ChemIDplus:614-35-7 "CAS Registry Number" xref: KEGG COMPOUND:C01869 "KEGG COMPOUND" is_a: CHEBI:29081 ! synephrine [Term] id: CHEBI:11901 name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate def: "A bile acid anion that has formula C24H37O5." [] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate" EXACT [UniProt:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C24H37O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1/fC24H37O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIHNUBCEFJLAGN-MCIJMCIUDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 ! bile acid anion relationship: is_conjugate_base_of CHEBI:16312 ! 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid [Term] id: CHEBI:11909 name: 3beta-hydroxy-5alpha-pregnan-20-one def: "A 3-hydroxy-5alpha-pregnan-20-one that has formula C21H34O2." [] synonym: "(3beta,5alpha)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3beta-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-pregnan-3beta-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "allopregnan-3beta-ol-20-one" RELATED [ChemIDplus:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-FZCSVUEKBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2219963 "Beilstein Registry Number" xref: ChemIDplus:516-55-2 "CAS Registry Number" xref: NIST Chemistry WebBook:516-55-2 "CAS Registry Number" is_a: CHEBI:50170 ! 3-hydroxy-5alpha-pregnan-20-one [Term] id: CHEBI:1191 name: 2-methoxyestrone 3-sulfate is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:17263 ! estrone [Term] id: CHEBI:11935 name: 4-(beta-D-glucosyloxy)benzoate def: "A benzoate that has formula C13H15O8." [] synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(beta-D-Glucosyloxy)benzoate" EXACT [KEGG COMPOUND:] synonym: "C13H15O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1/fC13H15O8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSSDYIMYZONMBL-NZOHXDQADP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03993 "KEGG COMPOUND" is_a: CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:16741 ! 4-(beta-D-glucosyloxy)benzoic acid [Term] id: CHEBI:11944 name: 4-(hydroxymethyl)benzenesulfonate synonym: "InChI=1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1/fC7H7O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVQVMHASNBSOOC-APDGZGFCCV" RELATED InChIKey [ChEBI:] synonym: "OCc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:22713 ! arenesulfonate relationship: is_conjugate_base_of CHEBI:18312 ! 4-(hydroxymethyl)benzenesulfonic acid [Term] id: CHEBI:11946 name: 4-(trimethylammonio)but-2-enoate def: "An amino-acid betaine that has formula C7H13NO2." [] synonym: "4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(trimethylammonio)but-2-enoate" EXACT [UniProt:] synonym: "[H]C(C[N+](C)(C)C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H13NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:3904235 "Beilstein Registry Number" is_a: CHEBI:22860 ! amino-acid betaine relationship: has_functional_parent CHEBI:36258 ! but-2-enoate relationship: is_conjugate_base_of CHEBI:48867 ! 4-(trimethylammonio)but-2-enoic acid [Term] id: CHEBI:11951 name: 4-acetamidobutanoate synonym: "CC(=O)NCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1/fC6H10NO3/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZTFMUBKZQVKLK-CCPRZFHTCC" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:17645 ! 4-acetamidobutanoic acid [Term] id: CHEBI:11955 name: 4-amino-3-hydroxybutanoate def: "A hydroxy monocarboxylic acid anion that has formula C4H8NO3." [] synonym: "4-Amino-3-hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1/fC4H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQGDEPYYFWUPGO-WHAIBWGICZ" RELATED InChIKey [ChEBI:] synonym: "NCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C03678 "KEGG COMPOUND" xref: KEGG COMPOUND:352-21-6 "CAS Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:16080 ! gamma-amino-beta-hydroxybutyric acid [Term] id: CHEBI:119573 name: N-[2-(\{4-[3-(isopropylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide alt_id: CHEBI:45727 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:46917 ! N-carbonylpiperazine is_a: CHEBI:46921 ! indolecarboxamide [Term] id: CHEBI:119633 name: 5-[3-(benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione alt_id: CHEBI:39579 relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:119634 name: 5-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione alt_id: CHEBI:41037 relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:11972 name: 4-carboxymethylenebut-2-en-4-olide def: "A butenolide having a carboxymethylene group at the 4-position." [] synonym: "(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxymethylenebut-2-en-4-olide" EXACT [UniProt:] synonym: "[H]C(C(O)=O)=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-QDQILVOLCB" RELATED InChIKey [ChEBI:] xref: Beilstein:3111 "Beilstein Registry Number" is_a: CHEBI:50523 ! butenolide relationship: is_conjugate_acid_of CHEBI:57263 ! 4-carboxylatomethylenebut-2-en-4-olide [Term] id: CHEBI:11986 name: 4-fluoro-L-threonine def: "A fluoroamino acid that has formula C4H8FNO3." [] synonym: "(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "4-fluoro-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-fluorothreonine" RELATED [ChemIDplus:] synonym: "C4H8FNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFWIYJIEXNAOL-MHATVNLVDM" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@H](O)CF)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:102130-93-8 "CAS Registry Number" xref: ChemIDplus:4372061 "Beilstein Registry Number" is_a: CHEBI:24068 ! fluoroamino acid relationship: has_functional_parent CHEBI:16857 ! L-threonine relationship: is_tautomer_of CHEBI:57264 ! 4-fluoro-L-threonine zwitterion [Term] id: CHEBI:11987 name: 4-formylbenzenesulfonate synonym: "[H]C(=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1/fC7H5O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSAOGXMGZVFIIE-WWLPJKOSCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:22713 ! arenesulfonate relationship: is_conjugate_base_of CHEBI:18256 ! 4-formylbenzenesulfonic acid [Term] id: CHEBI:12040 name: 4-oxohex-2-enedioate def: "An oxo dicarboxylate that has formula C6H4O5." [] synonym: "[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-HNFJAKDFCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36147 ! oxo dicarboxylate relationship: is_conjugate_base_of CHEBI:19672 ! 4-oxohex-2-enedioic acid [Term] id: CHEBI:12060 name: 5'-deoxy-5'-fluoroadenosine def: "An adenosine that has formula C10H12FN5O3." [] synonym: "5'-deoxy-5'-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-fluoro-5'-deoxyadenosine" RELATED [ChEBI:] synonym: "6-amino-9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purine" RELATED [ChEBI:] synonym: "9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [ChEBI:] synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPVLKMICBYRPSX-ZTKQDUEXDJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:40576 "Beilstein Registry Number" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:12071 name: 5,10-methylenetetrahydrofolate(2-) def: "A methylenetetrahydrofolate that has formula C20H21N7O6." [] synonym: "C20H21N7O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12?,13-/m0/s1/fC20H21N7O6/h22-23,25H,21H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNUQALWYRSVHF-XPJBYDHYDG" RELATED InChIKey [ChEBI:] synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25297 ! methylenetetrahydrofolate relationship: is_conjugate_base_of CHEBI:20502 ! 5,10-methylenetetrahydrofolic acid [Term] id: CHEBI:12109 name: 5-aminolevulinate def: "A monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "5-amino-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXJTSGNIOSYLO-RFPRJTOLCW" RELATED InChIKey [ChEBI:] synonym: "NCC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3937762 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:39150 ! 4-oxopentanoate relationship: is_conjugate_base_of CHEBI:17549 ! 5-aminolevulinic acid [Term] id: CHEBI:12113 name: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) def: "A tricarboxylate that has formula C8H5O7." [] synonym: "5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/fC8H5O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-HQLMGZIQCF" RELATED InChIKey [ChEBI:] synonym: "OC(=CC=C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:47959 ! 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid [Term] id: CHEBI:121459 name: naltrexone alt_id: CHEBI:124793 alt_id: CHEBI:136315 alt_id: CHEBI:148050 alt_id: CHEBI:171210 alt_id: CHEBI:172083 alt_id: CHEBI:177992 alt_id: CHEBI:192265 alt_id: CHEBI:499784 alt_id: CHEBI:521352 alt_id: CHEBI:556709 alt_id: CHEBI:559019 alt_id: CHEBI:569424 alt_id: CHEBI:572656 alt_id: CHEBI:585272 alt_id: CHEBI:593166 alt_id: CHEBI:597597 alt_id: CHEBI:619888 alt_id: CHEBI:621295 alt_id: CHEBI:7465 def: "A morphinane alkaloid that has formula C20H23NO4." [] synonym: "17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one" RELATED [ChemIDplus:] synonym: "17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one" RELATED [ChemIDplus:] synonym: "3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQCKKXVULJGBQN-XFWGSAIBBM" RELATED InChIKey [ChEBI:] synonym: "N-Cyclopropylmethyl-14-hydroxydihydromorphinone" RELATED [ChemIDplus:] synonym: "N-Cyclopropylmethylnoroxymorphone" RELATED [ChemIDplus:] synonym: "Naltrexone" EXACT [KEGG COMPOUND:] synonym: "naltrexone" RELATED INN [ChemIDplus:] synonym: "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1" RELATED SMILES [ChEBI:] xref: Beilstein:3596648 "Beilstein Registry Number" xref: ChemIDplus:16590-41-3 "CAS Registry Number" xref: DrugBank:DB00704 "DrugBank" xref: KEGG COMPOUND:C07253 "KEGG COMPOUND" xref: KEGG DRUG:D05113 "KEGG DRUG" xref: Patent:US3332950 "Patent" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_parent_hydride CHEBI:35649 ! morphinan relationship: has_role CHEBI:50137 ! mu-opioid receptor antagonist [Term] id: CHEBI:12154 name: 5-oxohexanoate def: "A 5-oxo monocarboxylic acid anion that has formula C6H9O3." [] synonym: "4-acetylbutyrate" RELATED [ChEBI:] synonym: "5-ketocaproate" RELATED [ChEBI:] synonym: "5-ketohexanoate" RELATED [ChEBI:] synonym: "5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "delta-ketocaproate" RELATED [ChEBI:] synonym: "delta-oxocaproate" RELATED [ChEBI:] synonym: "gamma-Acetylbutyrate" RELATED [ChEBI:] synonym: "InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGTZCLMLSSAXLD-NXDDVFAVCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:35975 ! 5-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:15888 ! 5-oxohexanoic acid [Term] id: CHEBI:12164 name: 5-phosphoribosyl diphosphate is_a: CHEBI:21080 ! ribose diphosphate is_a: CHEBI:35158 ! ribose bisphosphate [Term] id: CHEBI:1217 name: 2-methylthio-1,3-benzothiazole def: "The methyl thioether of 1,3-benzothiazole-2-thiol" [] synonym: "2-(Methylmercapto)benzothiazole" RELATED [ChemIDplus:] synonym: "2-(methylsulfanyl)-1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(methylthio)benzothiazole" RELATED [ChemIDplus:] synonym: "2-Methylthiobenzothiazole" RELATED [KEGG COMPOUND:] synonym: "C8H7NS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSc1nc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UTBVIMLZIRIFFR-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "MTBT" RELATED [ChEBI:] xref: Beilstein:122357 "Beilstein Registry Number" xref: ChemIDplus:615-22-5 "CAS Registry Number" xref: CiteXplore:18568896 "PubMed citation" xref: KEGG COMPOUND:615-22-5 "CAS Registry Number" xref: KEGG COMPOUND:C10910 "KEGG COMPOUND" xref: NIST Chemistry WebBook:615-22-5 "CAS Registry Number" is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:121741 name: copper sulphate(5.H2O) is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:29036 ! copper(2+) [Term] id: CHEBI:12194 name: 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol alt_id: CHEBI:53052 def: "The alpha-anomer of 6-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol." [] synonym: "6-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C19H30NO18PR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01288 "KEGG COMPOUND" xref: KEGG GLYCAN:G00143 "KEGG GLYCAN" is_a: CHEBI:12195 ! 6-O-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol relationship: is_conjugate_acid_of CHEBI:57265 ! 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol(1-) [Term] id: CHEBI:12195 name: 6-O-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol synonym: "6-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C19H30NO18PR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:15935 ! N-acetyl-D-glucosaminylphosphatidylinositol [Term] id: CHEBI:122 name: (-)-usnic acid alt_id: CHEBI:545481 alt_id: CHEBI:562162 def: "The (-)-enantiomer of usnic acid." [] synonym: "(-)-Usnic acid" EXACT [KEGG COMPOUND:] synonym: "(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-usnate" RELATED [KEGG COMPOUND:] synonym: "(S)-Usnic acid" RELATED [KEGG COMPOUND:] synonym: "C18H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVVCKOOFYHRW-GOSISDBHBS" RELATED InChIKey [ChEBI:] xref: Beilstein:4719209 "Beilstein Registry Number" xref: Beilstein:96698 "Beilstein Registry Number" xref: ChemIDplus:6159-66-6 "CAS Registry Number" xref: KEGG COMPOUND:6159-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C10101 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13060002 "LIPID MAPS instance" is_a: CHEBI:38319 ! usnic acid relationship: has_role CHEBI:38317 ! HPPD inhibitor relationship: is_conjugate_acid_of CHEBI:57266 ! (-)-usnic acid(2-) relationship: is_enantiomer_of CHEBI:38320 ! (+)-usnic acid [Term] id: CHEBI:122350 name: 3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol alt_id: CHEBI:47283 is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38836 ! 1-benzothiophenes is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:1224 name: 2-nitrofluorene alt_id: CHEBI:377171 def: "A nitroarene that has formula C13H9NO2." [] synonym: "2-nitro-9H-fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Nitrofluorene" EXACT [KEGG COMPOUND:] synonym: "C13H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XFOHWECQTFIEIX-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "NF" RELATED [KEGG COMPOUND:] synonym: "Nitrofluorene" RELATED [ChemIDplus:] synonym: "O=N(=O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1877983 "Beilstein Registry Number" xref: ChemIDplus:607-57-8 "CAS Registry Number" xref: KEGG COMPOUND:607-57-8 "CAS Registry Number" xref: KEGG COMPOUND:C10923 "KEGG COMPOUND" is_a: CHEBI:51132 ! nitroarene relationship: has_functional_parent CHEBI:28266 ! fluorene [Term] id: CHEBI:12256 name: 7-hydroxyisoflavone alt_id: CHEBI:561622 def: "A hydroxyisoflavone that has formula C15H10O3." [] synonym: "4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-" RELATED [ChemIDplus:] synonym: "7-hydroxy-3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WMKOZARWBMFKAS-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(c1)occ(-c1ccccc1)c2=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:13057-72-2 "CAS Registry Number" is_a: CHEBI:38755 ! hydroxyisoflavone [Term] id: CHEBI:12257 name: 7-methoxyisoflavone def: "A methoxyisoflavone that has formula C16H12O3." [] synonym: "7-methoxy-3-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "7-methoxy-3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2c(c1)occ(-c1ccccc1)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IECSQLKWZBEUGA-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:1621-56-3 "CAS Registry Number" is_a: CHEBI:38756 ! methoxyisoflavone [Term] id: CHEBI:12266 name: 8-amino-7-oxononanoate def: "A 7-oxo monocarboxylic acid anion that has formula C9H16NO3." [] synonym: "8-Amino-7-oxononanoate" EXACT [KEGG COMPOUND:] synonym: "8-amino-7-oxononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO3" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1/fC9H16NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUAHPAJOXVYFON-XWALSHEOCH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01092 "KEGG COMPOUND" is_a: CHEBI:35984 ! 7-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:32361 ! nonanoate relationship: is_conjugate_base_of CHEBI:15830 ! 8-amino-7-oxononanoic acid [Term] id: CHEBI:1230 name: sophorose def: "A glycosylglucose that has formula C12H22O11." [] synonym: "2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "2-O-beta-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZDOWFGHCNHPQD-VNNZMYODBK" RELATED InChIKey [ChEBI:] synonym: "Sophorose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:534-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C08250 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:12308 name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl group def: "An N-acetyl-beta-D-glucosaminyl group having an alpha-D-galactosyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position." [] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranossyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl groups" RELATED [ChEBI:] synonym: "C21H37NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:55471 ! N-acetyl-beta-D-glucosaminyl group [Term] id: CHEBI:123115 name: diaveridine def: "A diaminopyrimidine and folic acid antagonist, used as a synergist with sulfonamides against the parasitic Eimeria species." [] synonym: "2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine" RELATED [ChemIDplus:] synonym: "2,4-Diamino-5-veratrylpyrimidine" RELATED [ChemIDplus:] synonym: "5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine" RELATED [ChemIDplus:] synonym: "5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine" RELATED [ChEMBL:] synonym: "5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N4O2" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(Cc2cnc(N)nc2N)cc1OC" RELATED SMILES [ChEBI:] synonym: "Diaveridin" RELATED [ChemIDplus:] synonym: "diaveridina" RELATED INN [ChemIDplus:] synonym: "diaveridine" RELATED INN [ChemIDplus:] synonym: "diaveridinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)/f/h14-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LDBTVAXGKYIFHO-KHCWMJRFCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:0258464 "Beilstein Registry Number" xref: ChemIDplus:5355-16-8 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: CiteXplore:4982548 "PubMed citation" xref: CiteXplore:8911701 "PubMed citation" xref: KEGG DRUG:5355-16-8 "CAS Registry Number" xref: KEGG DRUG:D03771 "KEGG DRUG" xref: Patent:US2624732 "Patent" xref: Patent:US3341541 "Patent" is_a: CHEBI:38338 ! aminopyrimidine relationship: has_role CHEBI:35442 ! antiparasitic drug [Term] id: CHEBI:1233 name: 6-hydroxy-2-octaprenylphenol def: "A phenol that has formula C46H70O2." [] synonym: "2-Octaprenyl-6-hydroxyphenol" RELATED [KEGG COMPOUND:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H70O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPGYMZVNLIZLD-BQFKTQOQBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05811 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:12336 name: alpha-cyclopiazonic acid synonym: "alpha-Cyclopiazonsaeure" RELATED [ChEBI:] synonym: "alpha-Zyklopiazonsaeure" RELATED [ChEBI:] synonym: "C20H20N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38615 ! cyclopiazonic acid [Term] id: CHEBI:1235 name: 6-methoxy-2-octaprenylphenol def: "A phenol that has formula C47H72O2." [] synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-6-methoxyphenol" RELATED [KEGG COMPOUND:] synonym: "C47H72O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=MARGKPIMNMASKJ-CMAXTTDKBY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05812 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:12350 name: beta-D-fructofuranose 2-phosphate def: "The beta-anomer of D-fructofuranose 2-phosphate." [] synonym: "2-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "2-phospho-beta-D-fructofuranose" RELATED [ChEBI:] synonym: "beta-D-fructofuranose 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "beta-D-Fructose 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTUDJVZIGZBIX-RERKQAOADD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1386343 "Beilstein Registry Number" xref: ChemIDplus:19046-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C03267 "KEGG COMPOUND" is_a: CHEBI:27884 ! D-fructofuranose 2-phosphate relationship: has_functional_parent CHEBI:28645 ! beta-D-fructofuranose relationship: is_conjugate_acid_of CHEBI:57267 ! beta-D-fructofuranose 2-phosphate(2-) [Term] id: CHEBI:1237 name: oxazolidin-2-one is_a: CHEBI:24995 ! lactam is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:12387 name: beta-L-fucose 1-phosphate def: "The beta-anomer of L-fucose 1-phosphate." [] synonym: "6-deoxy-1-O-phosphono-beta-L-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-beta-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O8P" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Fucopyranosyl phosphate" RELATED [ChemIDplus:] synonym: "Fucose 1-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTVXQARCLQPGIR-ZZNLQQLIDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1685243 "Beilstein Registry Number" xref: ChemIDplus:28553-11-9 "CAS Registry Number" is_a: CHEBI:28319 ! L-fucopyranose 1-phosphate relationship: has_functional_parent CHEBI:42589 ! beta-L-fucose relationship: is_conjugate_acid_of CHEBI:57268 ! beta-L-fucose 1-phosphate(2-) [Term] id: CHEBI:12427 name: N,N'-diacetylchitobiosyldiphosphodolichol def: "A diacetylchitobiosyldiphosphodolichol that has formula C36H64N2O17P2(C5H8)n." [] synonym: "C36H64N2O17P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C41H72N2O17P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1/f/h42-43,51,53H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBRZRKKUHJLMCY-NZAVJLTQDR" RELATED InChIKey [ChEBI:] synonym: "N,N'-Diacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04537 "KEGG COMPOUND" xref: KEGG GLYCAN:G00002 "KEGG GLYCAN" is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol relationship: is_conjugate_acid_of CHEBI:57269 ! N,N'-diacetylchitobiosyldiphosphonatodolichol(2-) [Term] id: CHEBI:124991 name: cefalotin alt_id: CHEBI:397531 alt_id: CHEBI:408928 alt_id: CHEBI:41547 alt_id: CHEBI:417791 alt_id: CHEBI:50895 def: "A semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections." [] synonym: "(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(thiophen-2-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "7-(2-Thienylacetamido)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "7-(Thiophene-2-acetamido)cephalosporin" RELATED [ChemIDplus:] synonym: "7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "C16H16N2O6S2" RELATED FORMULA [KEGG DRUG:] synonym: "Cefalothin" RELATED [DrugBank:] synonym: "cefalotin" RELATED INN [ChEBI:] synonym: "cefalotina" RELATED INN [ChEBI:] synonym: "cefalotine" RELATED INN [ChEBI:] synonym: "cefalotinum" RELATED INN [ChEBI:] synonym: "CEPHALOTHIN" RELATED [PDBeChem:] synonym: "Cephalothin" RELATED [DrugBank:] synonym: "Cephalotin" RELATED [DrugBank:] synonym: "CET" RELATED [ChEBI:] synonym: "InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1/f/h17,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=XIURVHNZVLADCM-OQJUERBUDY" RELATED InChIKey [ChEBI:] xref: Beilstein:945586 "Beilstein Registry Number" xref: ChemIDplus:153-61-7 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:1701026 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: CiteXplore:6176550 "PubMed citation" xref: DrugBank:DB00456 "DrugBank" xref: KEGG COMPOUND:C07761 "KEGG COMPOUND" xref: KEGG DRUG:D07635 "KEGG DRUG" xref: Patent:FR1384197 "Patent" xref: Patent:US3218318 "Patent" xref: PDBeChem:CLS "PDBeChem" is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:50896 ! azabicycloalkene relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:50897 ! cefalotin(1-) [Term] id: CHEBI:125204 name: 4-guanidinobenzoic acid alt_id: CHEBI:42695 def: "Benzoic acid substituted at the para position by a guanidino group." [] synonym: "4-carbamimidamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Guanidino-benzoic acid" RELATED [ChEMBL:] synonym: "C8H9N3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTSBZBQQRIYCU-GXOSLYBDCB" RELATED InChIKey [ChEBI:] synonym: "NC(=N)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-guanidinobenzoic acid" RELATED [ChEBI:] xref: Beilstein:2369015 "Beilstein Registry Number" xref: ChemIDplus:16060-65-4 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: PDBeChem:GBS "PDBeChem" is_a: CHEBI:24436 ! guanidines [Term] id: CHEBI:12532 name: N,N-dihydroxy-L-tyrosine def: "A N,N-dihydroxy amino acid that has formula C9H11NO5." [] synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "(S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "C9H11NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPHSFUGCBGILSS-QAXLLPJCDS" RELATED InChIKey [ChEBI:] synonym: "N,N-dihydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:50766 ! N,N-dihydroxy amino acid relationship: is_conjugate_acid_of CHEBI:57270 ! N,N-dihydroxy-L-tyrosinate [Term] id: CHEBI:125377 name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one alt_id: CHEBI:351485 alt_id: CHEBI:42082 is_a: CHEBI:46948 ! diazepanone is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:1254 name: cis-2-oxohept-3-enedioic acid def: "A 2-oxohept-3-enedioic acid that has formula C7H8O5." [] synonym: "(3Z)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxohept-3-ene-1,7-dioate" RELATED [KEGG COMPOUND:] synonym: "2-Oxohept-3-enedioate" RELATED [KEGG COMPOUND:] synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-VFDWCFCVDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC\\C=C/C(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03063 "KEGG COMPOUND" is_a: CHEBI:24521 ! heptenedioate is_a: CHEBI:48061 ! 2-oxohept-3-enedioic acid [Term] id: CHEBI:12555 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:] synonym: "C51H89N3O26" RELATED FORMULA [ChEBI:] is_a: CHEBI:36541 ! sialotriaosylceramide [Term] id: CHEBI:1263 name: 2-phenethylsulfanyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine is_a: CHEBI:39441 ! benzothienopyrimidine [Term] id: CHEBI:126598 name: cinalukast def: "2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma." [] synonym: "3'-((E)-2-(4-cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid" RELATED [ChemIDplus:] synonym: "4-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}amino)-2,2-diethyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N2O3S" RELATED FORMULA [ChEBI:] synonym: "CCC(CC)(CC(=O)Nc1cccc(\\C=C\\c2nc(cs2)C2CCC2)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "cinalukast" RELATED INN [ChemIDplus:] synonym: "InChI=1/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+/f/h24,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZMKNPGKXJAIDV-URUCMSCADP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:128312-51-6 "CAS Registry Number" xref: DrugBank:DB00587 "DrugBank" xref: KEGG DRUG:D02846 "KEGG DRUG" is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_role CHEBI:49159 ! leukotriene antagonist relationship: has_role CHEBI:49167 ! anti-asthmatic drug [Term] id: CHEBI:127105 name: tribromosalicylanilide def: "A salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety." [] synonym: "3,4',5-Tribromosalicylanilide" RELATED [ChemIDplus:] synonym: "3,5-Dibromo-N-(4-bromo-phenyl)-2-hydroxy-benzamide" RELATED [ChEMBL:] synonym: "3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Agramed" RELATED [ChemIDplus:] synonym: "C13H8Br3NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=KVSKGMLNBAPGKH-HCKMINDGCU" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "Polybrominated salicylanilide" RELATED [NIST Chemistry WebBook:] synonym: "TBS" RELATED [ChemIDplus:] synonym: "Tribromosalicyanilide" RELATED [NIST Chemistry WebBook:] synonym: "Tribromsalan" RELATED [ChemIDplus:] synonym: "TRIBROMSALAN" RELATED [ChEMBL:] synonym: "Tribromsalanum" RELATED [ChEBI:] xref: Beilstein:2146888 "Beilstein Registry Number" xref: ChemIDplus:87-10-5 "CAS Registry Number" xref: CiteXplore:1640019 "PubMed citation" xref: NIST Chemistry WebBook:87-10-5 "CAS Registry Number" is_a: CHEBI:53468 ! salicylanilides relationship: has_functional_parent CHEBI:239133 ! salicylanilide [Term] id: CHEBI:127342 name: atomoxetine alt_id: CHEBI:186089 def: "A secondary amine having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents" [] synonym: "(-)-Tomoxetine" RELATED [ChEBI:] synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "atomoxetine" RELATED INN [KEGG DRUG:] synonym: "CNCC[C@@H](Oc1ccccc1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHGCDTVCOLNTBX-QGZVFWFLBV" RELATED InChIKey [ChEBI:] synonym: "Tomoxetina" RELATED [DrugBank:] synonym: "tomoxetine" RELATED INN [DrugBank:] synonym: "Tomoxetinum" RELATED [DrugBank:] xref: Beilstein:4318684 "Beilstein Registry Number" xref: ChemIDplus:83015-26-3 "CAS Registry Number" xref: DrugBank:DB00289 "DrugBank" xref: KEGG DRUG:83015-26-3 "CAS Registry Number" xref: KEGG DRUG:D07473 "KEGG DRUG" is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35618 ! aromatic ether relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor [Term] id: CHEBI:12755 name: indol-3-ylacetyl-CoA def: "An acyl-CoA that has formula C31H43N8O17P3S." [] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H43N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXOGUAPLOCTRFO-KVKSMCBZDJ" RELATED InChIKey [ChEBI:] synonym: "S-(1H-indol-3-ylacetyl)-coenzyme A" RELATED [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:16411 ! indole-3-acetic acid relationship: is_conjugate_acid_of CHEBI:57271 ! indol-3-ylacetyl-CoA(4-) [Term] id: CHEBI:1277 name: (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid def: "A 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid that has formula C11H12O6." [] synonym: "(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1/f/h14,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-MMDLGRJODQ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:11656 ! 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid relationship: is_conjugate_acid_of CHEBI:57272 ! (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-) [Term] id: CHEBI:12777 name: vitamin A is_a: CHEBI:24913 ! isoprenoid relationship: has_part CHEBI:17336 ! all-trans-retinol relationship: has_part CHEBI:17898 ! all-trans-retinal relationship: has_role CHEBI:24020 ! fat-soluble vitamin [Term] id: CHEBI:127847 name: 6-ethyl-5-phenylpyrimidine-2,4-diamine alt_id: CHEBI:41670 is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:128 name: (S)-(-)-alpha-terpineol alt_id: CHEBI:545024 alt_id: CHEBI:545610 def: "An alpha-terpineol that has formula C10H18O." [] synonym: "(-)-alpha-Terpineol" RELATED [KEGG COMPOUND:] synonym: "(-)-alpha-terpineol" RELATED [NIST Chemistry WebBook:] synonym: "(1S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "(4S)-p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(L)-alpha-Terpineol" RELATED [KEGG COMPOUND:] synonym: "(S)-(-)-p-menth-1-en-8-ol" RELATED [ChemIDplus:] synonym: "(S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [NIST Chemistry WebBook:] synonym: "2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC(C)=CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUOACPNHFRMFPN-SECBINFHBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2325137 "Beilstein Registry Number" xref: Beilstein:3648762 "Beilstein Registry Number" xref: ChemIDplus:10482-56-1 "CAS Registry Number" xref: KEGG COMPOUND:10482-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C11393 "KEGG COMPOUND" xref: NIST Chemistry WebBook:10482-56-1 "CAS Registry Number" is_a: CHEBI:22469 ! alpha-terpineol relationship: is_enantiomer_of CHEBI:300 ! (R)-(+)-alpha-terpineol [Term] id: CHEBI:1283 name: (E,E)-2-methyl-6-oxohepta-2,4-dienal def: "A heptadienal that has formula C8H10O2." [] synonym: "(2E,4E)-2-methyl-6-oxohepta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-6-oxohepta-2,4-dienal" RELATED [KEGG COMPOUND:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C=C(/C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=FDZCRHSDRBSPBW-HJIKTHEYBG" RELATED InChIKey [ChEBI:] xref: Beilstein:4953271 "Beilstein Registry Number" xref: KEGG COMPOUND:C11480 "KEGG COMPOUND" is_a: CHEBI:51921 ! heptadienal [Term] id: CHEBI:1284 name: 2-p-tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole is_a: CHEBI:48904 ! benzoimidazothiazole [Term] id: CHEBI:128458 name: disodium cromoglycate alt_id: CHEBI:106480 alt_id: CHEBI:107725 alt_id: CHEBI:110790 alt_id: CHEBI:312462 alt_id: CHEBI:372645 alt_id: CHEBI:3922 def: "The disodium salt of cromoglycic acid." [] synonym: "1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane" RELATED [ChemIDplus:] synonym: "1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol" RELATED [ChemIDplus:] synonym: "5,5'-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid)" RELATED [ChemIDplus:] synonym: "5-{3-[(2-carboxy-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "acide cromoglicique" RELATED INN [DrugBank:] synonym: "acido cromoglicico" RELATED INN [DrugBank:] synonym: "acidum cromoglicicum" RELATED INN [DrugBank:] synonym: "C23H14Na2O11" RELATED FORMULA [ChEBI:] synonym: "cromoglicic acid" RELATED INN [KEGG DRUG:] synonym: "Cromoglicic acid" RELATED [ChemIDplus:] synonym: "Cromoglicic Acid" RELATED [DrugBank:] synonym: "Cromoglycate disodium" RELATED [ChemIDplus:] synonym: "Cromolyn" RELATED [KEGG COMPOUND:] synonym: "Cromolyn" RELATED [DrugBank:] synonym: "Cromolyn sodium" RELATED [KEGG DRUG:] synonym: "Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropan" RELATED [ChemIDplus:] synonym: "Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylate)" RELATED [ChemIDplus:] synonym: "disodium 5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2/fC23H14O11.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=VLARUOGDXDTHEH-IARPYHNYCA" RELATED InChIKey [ChEBI:] synonym: "Natrium cromoglicat" RELATED [ChemIDplus:] synonym: "Sodium cromoglicate" RELATED [KEGG DRUG:] synonym: "Sodium cromoglycate" RELATED [ChemIDplus:] synonym: "Sodium cromolyn" RELATED [ChemIDplus:] xref: Beilstein:1336926 "Beilstein Registry Number" xref: Beilstein:3647577 "Beilstein Registry Number" xref: ChemIDplus:15826-37-6 "CAS Registry Number" xref: ChemIDplus:16110-51-3 "CAS Registry Number" xref: CiteXplore:3128591 "PubMed citation" xref: DrugBank:DB01003 "DrugBank" xref: KEGG COMPOUND:16110-51-3 "CAS Registry Number" xref: KEGG COMPOUND:C06928 "KEGG COMPOUND" xref: KEGG DRUG:15826-37-6 "CAS Registry Number" xref: KEGG DRUG:D00526 "KEGG DRUG" xref: KEGG DRUG:D07753 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59039 ! cromoglycate(2-) relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: is_conjugate_acid_of CHEBI:59039 ! cromoglycate(2-) [Term] id: CHEBI:12855 name: (1S,2S)-cyclohexa-3,5-diene-1,2-diol def: "A trans-cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." [] synonym: "(1S,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRSQRPHLBEPTP-WDSKDSINBJ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2324500 "Beilstein Registry Number" xref: Beilstein:4658202 "Beilstein Registry Number" is_a: CHEBI:16740 ! trans-cyclohexa-3,5-diene-1,2-diol relationship: is_enantiomer_of CHEBI:10702 ! (1R,2R)-cyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:12875 name: trans-2-coumarate def: "A 2-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-OTDYRKFRDU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1342074 "Gmelin Registry Number" is_a: CHEBI:11594 ! 2-coumarate relationship: is_conjugate_base_of CHEBI:18125 ! trans-2-coumaric acid [Term] id: CHEBI:12876 name: trans-4-coumarate def: "A 4-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-PFYRVYGTDJ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "trans-p-coumarate" RELATED [ChEBI:] xref: Beilstein:5513651 "Beilstein Registry Number" xref: Gmelin:2148756 "Gmelin Registry Number" is_a: CHEBI:32373 ! 4-coumarate relationship: is_conjugate_base_of CHEBI:32374 ! trans-4-coumaric acid [Term] id: CHEBI:12886 name: (R)-4'-phosphopantothenate(1-) def: "An amidoalkyl phosphate that has formula C9H17NO8P." [] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-1/t7-/m0/s1/fC9H17NO8P/h10,15-16H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHFVGHPGDLDEQO-BICRSMRODC" RELATED InChIKey [ChEBI:] is_a: CHEBI:37481 ! amidoalkyl phosphate relationship: has_functional_parent CHEBI:46905 ! (R)-pantothenic acid relationship: is_conjugate_acid_of CHEBI:20891 ! (R)-4'-phosphopantothenate(2-) relationship: is_conjugate_base_of CHEBI:15905 ! (R)-4'-phosphopantothenic acid [Term] id: CHEBI:129 name: (-)-beta-phellandrene def: "A beta-phellandrene that has formula C10H16." [] synonym: "(-)-3-methylene-6-(1-methylethyl)cyclohexene" RELATED [ChemIDplus:] synonym: "(-)-beta-Phellandrene" EXACT [KEGG COMPOUND:] synonym: "(-)-p-mentha-1(7),2-diene" RELATED [ChEBI:] synonym: "(3R)-3-isopropyl-6-methylenecyclohexene" RELATED [IUPAC:] synonym: "(4R)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-isopropyl-6-methylenecyclohexene" RELATED [ChEBI:] synonym: "[H][C@@]1(CCC(=C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "beta-phellandrene l-form" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFJQCDVYDGGFCH-SNVBAGLBBR" RELATED InChIKey [ChEBI:] xref: Beilstein:3194594 "Beilstein Registry Number" xref: ChemIDplus:6153-17-9 "CAS Registry Number" xref: KEGG COMPOUND:6153-17-9 "CAS Registry Number" xref: KEGG COMPOUND:C11392 "KEGG COMPOUND" is_a: CHEBI:48741 ! beta-phellandrene relationship: is_enantiomer_of CHEBI:53 ! (+)-beta-phellandrene [Term] id: CHEBI:12931 name: D-galactonate def: "A galactonate compound having D-configuration." [] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactonate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1/fC6H11O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-VXDGPNQXDM" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00880 "KEGG COMPOUND" is_a: CHEBI:24148 ! galactonate relationship: is_conjugate_base_of CHEBI:16534 ! D-galactonic acid relationship: is_enantiomer_of CHEBI:53071 ! L-galactonate [Term] id: CHEBI:12936 name: D-galactose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-Gal" RELATED [JCBN:] synonym: "D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:28260 ! galactose [Term] id: CHEBI:12937 name: D-galactose 6-phosphate synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:20960 ! galactose phosphate relationship: has_functional_parent CHEBI:12936 ! D-galactose relationship: has_functional_parent CHEBI:17118 ! aldehydo-D-galactose [Term] id: CHEBI:1294 name: (20R,22R)-20,22-dihydroxycholesterol def: "A cholestanoid that has formula C27H46O3." [] synonym: "(20R,22R)-20,22-Dihydroxycholesterol" EXACT [ChemIDplus:] synonym: "(22R)-20alpha,22-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "(22R)-cholest-5-ene-3beta,20,22-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "20,22-Dihydroxycholesterol" RELATED [ChemIDplus:] synonym: "20alpha,22beta-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "20alpha,22R-Dihydroxycholesterol" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISBSSBGEYIBVTO-TYKWNDPBBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2339391 "Beilstein Registry Number" xref: ChemIDplus:596-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C05501 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:50401 ! cholestanoid is_a: CHEBI:53030 ! oxysterol [Term] id: CHEBI:12952 name: D-galacturonate def: "A galacturonate that has formula C6H9O7." [] synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-galacturonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galacturonate" EXACT [KEGG COMPOUND:] synonym: "D-galacturonate" EXACT [UniProt:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-OMIQXINNDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00333 "KEGG COMPOUND" is_a: CHEBI:24175 ! galacturonate relationship: is_conjugate_base_of CHEBI:18024 ! D-galacturonic acid [Term] id: CHEBI:1296 name: 20-hydroxycholesterol alt_id: CHEBI:387334 def: "A 20-hydroxy steroid that has formula C27H46O2." [] synonym: "(20S)-20-Hydroxycholesterol" RELATED [ChemIDplus:] synonym: "20alpha-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,20-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCKLJFJEQRYRQT-APGJSSKUBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:516-72-3 "CAS Registry Number" xref: KEGG COMPOUND:516-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C05500 "KEGG COMPOUND" is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:12962 name: D-glucosamine 6-phosphate synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:24269 ! glucosamine phosphate relationship: has_functional_parent CHEBI:17315 ! D-glucosamine [Term] id: CHEBI:1301 name: (22S)-22-hydroxycholesterol def: "A 22-hydroxy steroid that has formula C27H46O2." [] synonym: "(22S)-cholest-5-ene-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,22S)-Cholest-5-ene-3,22-diol" RELATED [ChemIDplus:] synonym: "22beta-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPAXNJLEKLXNO-QUOSNDFLBO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22348-64-7 "CAS Registry Number" xref: KEGG COMPOUND:22348-64-7 "CAS Registry Number" xref: KEGG COMPOUND:C05502 "KEGG COMPOUND" is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:13022 name: keto-D-sorbose def: "A D-sorbose that has formula C6H12O6." [] synonym: "(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-sorbose" RELATED [UniProt:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-PYWDMBMJBD" RELATED InChIKey [ChEBI:] synonym: "keto-D-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1724559 "Beilstein Registry Number" xref: ChemIDplus:3615-56-3 "CAS Registry Number" xref: NIST Chemistry WebBook:3615-56-3 "CAS Registry Number" is_a: CHEBI:17317 ! D-sorbose relationship: is_enantiomer_of CHEBI:13172 ! keto-L-sorbose [Term] id: CHEBI:130354 name: N-\{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine alt_id: CHEBI:47056 is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:13043 name: 3-amino-L-alaninate def: "A 3-aminoalaninate that has formula C3H7N2O2." [] synonym: "(2S)-2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/t2-/m0/s1/fC3H7N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-QVWYWFNHDM" RELATED InChIKey [ChEBI:] synonym: "L-2,3-diaminopropanoate" RELATED [UniProt:] synonym: "NC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:49983 ! 3-aminoalaninate relationship: has_functional_parent CHEBI:17272 ! propionate relationship: has_functional_parent CHEBI:32431 ! L-alaninate relationship: is_conjugate_base_of CHEBI:16303 ! 3-amino-L-alanine [Term] id: CHEBI:13086 name: L-aspartate 4-semialdehyde synonym: "(2S)-2-amino-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Aspartate beta-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m0/s1/fC4H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOSWPDPVFBCLSY-YCXPUFCUDL" RELATED InChIKey [ChEBI:] synonym: "L-Aspartate 4-semialdehyde" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00441 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29991 ! L-aspartate(1-) relationship: is_conjugate_base_of CHEBI:18051 ! L-aspartic 4-semialdehyde [Term] id: CHEBI:13115 name: L-gulonate def: "A gulonate that has formula C6H11O7." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "Gulonate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1/fC6H11O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-VNUKSOONDF" RELATED InChIKey [ChEBI:] synonym: "L-Gulonate" EXACT [KEGG COMPOUND:] synonym: "L-gulonate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00800 "KEGG COMPOUND" is_a: CHEBI:24461 ! gulonate relationship: is_conjugate_base_of CHEBI:16154 ! L-gulonic acid [Term] id: CHEBI:13139 name: Lys-tRNA(Pyl) synonym: "L-lysyl-tRNA(Pyl)" RELATED [UniProt:] synonym: "Lys-tRNA(Pyl)" EXACT [JCBN:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:15185 ! tRNA(Pyl) [Term] id: CHEBI:13145 name: Met-tRNA(fMet) synonym: "L-methionyl-tRNA(fMet)" RELATED [UniProt:] synonym: "Met-tRNA(fMet)" EXACT [CBN:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:33794 ! tRNA(fMet) [Term] id: CHEBI:13166 name: Sec-tRNA(Sec) synonym: "L-selenocysteinyl-tRNA(Sec)" RELATED [UniProt:] synonym: "Sec-tRNA(Sec)" EXACT [JCBN:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29264 ! tRNA(Sec) [Term] id: CHEBI:13170 name: Ser-tRNA(Sec) synonym: "L-seryl-tRNA(Sec)" RELATED [UniProt:] synonym: "Ser-tRNA(Sec)" EXACT [JCBN:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29264 ! tRNA(Sec) [Term] id: CHEBI:13172 name: keto-L-sorbose def: "A L-sorbose that has formula C6H12O6." [] synonym: "(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-OTWZMJIIBK" RELATED InChIKey [ChEBI:] synonym: "keto-L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1724554 "Beilstein Registry Number" xref: Beilstein:3588863 "Beilstein Registry Number" is_a: CHEBI:17266 ! L-sorbose relationship: is_enantiomer_of CHEBI:13022 ! keto-D-sorbose [Term] id: CHEBI:13173 name: L-tagatose 6-phosphate synonym: "6-O-phosphono-L-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-L-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:49094 ! tagatose 6-phosphate relationship: has_functional_parent CHEBI:37462 ! L-tagatose [Term] id: CHEBI:13193 name: hydrogen acceptor def: "A molecular entity that can undergo reduction by the gain of hydrogen atom(s)." [] synonym: "A" RELATED [UniProt:] synonym: "R" RELATED FORMULA [ChEBI:] is_a: CHEBI:17654 ! electron acceptor [Term] id: CHEBI:13248 name: anilide def: "Any amide of aniline." [] synonym: "anilides" RELATED [UniProt:] xref: CiteXplore:6205897 "PubMed citation" is_a: CHEBI:32988 ! amide [Term] id: CHEBI:13253 name: Asp-tRNA(Asx) synonym: "L-aspartyl-tRNA(Asx)" RELATED [ChEBI:] synonym: "L-aspartyl-tRNA(Asx)" RELATED [UniProt:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:15172 ! tRNA(Asx) [Term] id: CHEBI:132842 name: sulfapyridine def: "A pyridine compound having a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "2-(p-Aminobenzenesulphonamido)pyridine" RELATED [ChemIDplus:] synonym: "2-Sulfanilamidopyridin" RELATED [ChemIDplus:] synonym: "2-Sulfanilamidopyridine" RELATED [DrugBank:] synonym: "2-Sulfanilylaminopyridine" RELATED [DrugBank:] synonym: "2-Sulfapyridine" RELATED [DrugBank:] synonym: "4-(2-Pyridinylsulfonyl)aniline" RELATED [DrugBank:] synonym: "4-[(2-Pyridylamino)sulfonyl]aniline" RELATED [DrugBank:] synonym: "4-Amino-N,2-pyridinylbenzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-N-pyridin-2-yl-benzenesulfonamide" RELATED [ChEMBL:] synonym: "C11H11N3O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GECHUMIMRBOMGK-YHMJCDSICL" RELATED InChIKey [ChEBI:] synonym: "N(1)-2-Pyridylsulfanilamide" RELATED [DrugBank:] synonym: "N(1)-Pyridylsulfanilamide" RELATED [DrugBank:] synonym: "N-2-Pyridylsulfanilamide" RELATED [DrugBank:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:] synonym: "Solfapiridina" RELATED [ChemIDplus:] synonym: "sulfapiridina" RELATED INN [ChemIDplus:] synonym: "sulfapyridine" RELATED INN [KEGG DRUG:] synonym: "sulfapyridinum" RELATED INN [ChemIDplus:] synonym: "Sulphapyridine" RELATED [DrugBank:] xref: Beilstein:222065 "Beilstein Registry Number" xref: ChEMBL:17964793 "PubMed citation" xref: ChEMBL:6136612 "PubMed citation" xref: ChEMBL:6993682 "PubMed citation" xref: ChEMBL:7021831 "PubMed citation" xref: ChemIDplus:144-83-2 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: DrugBank:144-83-2 "CAS Registry Number" xref: DrugBank:DB00891 "DrugBank" xref: Gmelin:219135 "Gmelin Registry Number" xref: KEGG DRUG:144-83-2 "CAS Registry Number" xref: KEGG DRUG:D02434 "KEGG DRUG" xref: Patent:GB512145 "Patent" xref: Patent:US2275354 "Patent" is_a: CHEBI:26421 ! pyridines relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:13332 name: GDP-beta-L-fucose def: "The beta-anomer of GDP-L-fucose." [] synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-DMULTDTKDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:17009 ! GDP-L-fucose relationship: is_conjugate_acid_of CHEBI:57273 ! GDP-beta-L-fucose(2-) [Term] id: CHEBI:133341 name: choline chloride def: "A quaternary ammonium salt with choline cation and chloride anion." [] synonym: "(2-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "(beta-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "2-Hydroxy-N,N,N,-trimethylethanaminium chloride" RELATED [ChemIDplus:] synonym: "2-hydroxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].C[N+](C)(C)CCO" RELATED SMILES [ChEBI:] synonym: "Bilineurin chloride" RELATED [ChemIDplus:] synonym: "Biocolina" RELATED [ChemIDplus:] synonym: "Biocoline" RELATED [ChemIDplus:] synonym: "C5H14ClNO" RELATED FORMULA [ChEBI:] synonym: "Chloride de choline" RELATED [ChemIDplus:] synonym: "Chlorure de choline" RELATED INN [ChemIDplus:] synonym: "Choline chlorhydrate" RELATED [ChemIDplus:] synonym: "choline chloride" RELATED INN [ChEBI:] synonym: "Choline hydrochloride" RELATED [ChemIDplus:] synonym: "Cholini chloridum" RELATED INN [ChemIDplus:] synonym: "Cholinium chloride" RELATED [ChemIDplus:] synonym: "Cloruro de colina" RELATED INN [ChemIDplus:] synonym: "Hepacholine" RELATED [ChemIDplus:] synonym: "InChI=1/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/fC5H14NO.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGMZJAMFUVOLNK-OXFYQGRACO" RELATED InChIKey [ChEBI:] synonym: "Lipotril" RELATED [ChemIDplus:] synonym: "Luridin chloride" RELATED [ChemIDplus:] synonym: "Paresan" RELATED [ChemIDplus:] synonym: "Trimethyl(2-hydroxyethyl)ammonium chloride" RELATED [ChemIDplus:] xref: Beilstein:3563126 "Beilstein Registry Number" xref: ChemIDplus:67-48-1 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: NIST Chemistry WebBook:67-48-1 "CAS Registry Number" is_a: CHEBI:23114 ! chloride salt is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:15354 ! choline [Term] id: CHEBI:13346 name: Glu-tRNA(Glx) synonym: "C5H8NO3R" RELATED FORMULA [ChEBI:] synonym: "Glu-tRNA(Glx)" EXACT [CBN:] synonym: "L-glutamyl-tRNA(Glx)" RELATED [ChEBI:] synonym: "L-glutamyl-tRNA(Glx)" RELATED [UniProt:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:15176 ! tRNA(Glx) [Term] id: CHEBI:133809 name: anisindione def: "A cyclic diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position." [] synonym: "2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione" RELATED [ChemIDplus:] synonym: "2-(4-methoxyphenyl)-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-Methoxyphenyl)indan-1,3-dione" RELATED [ChemIDplus:] synonym: "2-(p-Methoxyphenyl)-1,3-indandione" RELATED [ChemIDplus:] synonym: "2-(p-Methoxyphenyl)indane-1,3-dione" RELATED [ChemIDplus:] synonym: "2-p-Anisyl-1,3-indandione" RELATED [NIST Chemistry WebBook:] synonym: "2-para-Anisyl-1,3-indandione" RELATED [ChemIDplus:] synonym: "Anisin indandione" RELATED [DrugBank:] synonym: "anisindiona" RELATED INN [ChemIDplus:] synonym: "anisindione" RELATED INN [KEGG DRUG:] synonym: "anisindionum" RELATED INN [ChemIDplus:] synonym: "C16H12O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)C1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XRCFXMGQEVUZFC-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:1880681 "Beilstein Registry Number" xref: ChemIDplus:117-37-3 "CAS Registry Number" xref: DrugBank:117-37-3 "CAS Registry Number" xref: DrugBank:DB01125 "DrugBank" xref: KEGG DRUG:117-37-3 "CAS Registry Number" xref: KEGG DRUG:D07457 "KEGG DRUG" xref: NIST Chemistry WebBook:117-37-3 "CAS Registry Number" xref: Patent:US2899358 "Patent" is_a: CHEBI:46640 ! diketone relationship: has_parent_hydride CHEBI:37911 ! indane relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:55347 ! vitamin K antagonist [Term] id: CHEBI:13389 name: NAD def: "Abbreviation for nicotinamide-adenine dinucleotide when its oxidation state is unknown or unspecified." [] synonym: "NAD" EXACT [UniProt:] synonym: "nicotinamide-adenine dinucleotide" RELATED [CBN:] is_a: CHEBI:25524 ! NAD(P) [Term] id: CHEBI:13390 name: NAD(P)(+) def: "A coenzyme that may be NAD(+) or NADP(+)." [] synonym: "NAD(P)(+)" EXACT [UniProt:] is_a: CHEBI:25524 ! NAD(P) [Term] id: CHEBI:13392 name: NAD(P)H def: "A coenzyme that may be NADH or NADPH." [] is_a: CHEBI:25524 ! NAD(P) [Term] id: CHEBI:134045 name: (S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propionic acid alt_id: CHEBI:45288 is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:46808 ! oxadiazolidine relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:134778 name: N,N'-Bis(2-(dimethylamino)ethyl)-9,10-anthracenebis(methylamine) alt_id: CHEBI:52114 synonym: "CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H34N4/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23/h5-12,25-26H,13-18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NQNIIYOBGWAPDR-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:46955 ! anthracenes [Term] id: CHEBI:13488 name: UDP-D-galacturonic acid synonym: "C15H22N2O18P2" RELATED FORMULA [ChEBI:] synonym: "uridine 5'-[3-(D-galacturonosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17297 ! UDP-sugar relationship: has_functional_parent CHEBI:33885 ! alpha-D-galacturonic acid [Term] id: CHEBI:13497 name: UDP-glucosamine synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "UDP-glucosamine" EXACT [UniProt:] synonym: "UDPglucosamine" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(2-amino-2-deoxyglucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02200 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar [Term] id: CHEBI:13534 name: acyl-carrier protein synonym: "[acyl-carrier protein]" RELATED [UniProt:] synonym: "ACP" RELATED [ChEBI:] is_a: CHEBI:36080 ! protein [Term] id: CHEBI:135511 name: rebeccamycin def: "An N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens." [] synonym: "1,11-dichloro-12-(4-O-methyl-beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H21Cl2N3O7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEHOIJJIZXRMAN-DTGRVKIQDR" RELATED InChIKey [ChEBI:] xref: Beilstein:4732638 "Beilstein Registry Number" xref: ChemIDplus:93908-02-2 "CAS Registry Number" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:51914 ! organic heterohexacyclic compound is_a: CHEBI:51915 ! indolocarbazole [Term] id: CHEBI:135538 name: propyphenazone def: "Antipyrine substituted at C-4 by an isopropyl group." [] synonym: "1,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one" RELATED [ChemIDplus:] synonym: "4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one" RELATED [ChEMBL:] synonym: "4-Isopropylantipyrine" RELATED [ChemIDplus:] synonym: "C14H18N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PXWLVJLKJGVOKE-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Isopropylantipyrine" RELATED [ChemIDplus:] synonym: "Isopropylphenazone" RELATED [ChemIDplus:] synonym: "propifenazona" RELATED INN [ChemIDplus:] synonym: "propyphenazone" RELATED INN [ChemIDplus:] synonym: "propyphenazonum" RELATED INN [ChemIDplus:] xref: Beilstein:204533 "Beilstein Registry Number" xref: ChemIDplus:479-92-5 "CAS Registry Number" xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:26410 ! pyrazoles relationship: has_functional_parent CHEBI:31225 ! antipyrine relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:13555 name: [heparan sulfate]-N-sulfoglucosamine is_a: CHEBI:24495 ! heparan alpha-D-glucosaminide is_a: CHEBI:35721 ! heparan sulfates [Term] id: CHEBI:1359 name: 3'-phosphopolynucleotide alt_id: CHEBI:13196 def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid with a phosphate group at the 3'-end." [] synonym: "3'-Phosphopolynucleotide" EXACT [KEGG COMPOUND:] synonym: "3'-phosphopolynucleotides" RELATED [ChEBI:] synonym: "A 3'-phosphopolynucleotide" RELATED [UniProt:] synonym: "C10H18O13P2R2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03463 "KEGG COMPOUND" is_a: CHEBI:33696 ! nucleic acid [Term] id: CHEBI:1360 name: 3'-phosphoribonucleotide def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose and phosphoric acid with a phosphate group at the 3'-end." [] synonym: "3'-phosphoribonucleotides" RELATED [ChEBI:] synonym: "3'-Ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "C10H18O13P2R2(C5H8O6PR)n" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02508 "KEGG COMPOUND" is_a: CHEBI:1359 ! 3'-phosphopolynucleotide [Term] id: CHEBI:13637 name: flavanone 7-O-beta-D-glucoside def: "A beta-D-glucoside having a flavanon-7-yl moiety at the anomeric position." [] synonym: "a flavanone 7-O-beta-D-glucoside" RELATED [UniProt:] synonym: "C6H11O6R" RELATED FORMULA [ChEBI:] synonym: "flavanone 7-O-beta-D-glucosides" RELATED [ChEBI:] is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:34483 ! 7-hydroxyflavanone [Term] id: CHEBI:13643 name: glycol def: "A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent." [] synonym: "a glycol" RELATED [UniProt:] synonym: "glycols" EXACT IUPAC_NAME [IUPAC:] synonym: "Glykol" RELATED [ChEBI:] is_a: CHEBI:23824 ! diol [Term] id: CHEBI:136519 name: n-butyl isocyanate def: "Butane modified to carry an isocyanato substituent at the 1-position." [] synonym: "1-Butyl isocyanate" RELATED [NIST Chemistry WebBook:] synonym: "1-isocyanatobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "BIC" RELATED [ChemIDplus:] synonym: "Butyl isocyanate" RELATED [ChemIDplus:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "CCCCN=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HNHVTXYLRVGMHD-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N-Butyl isocyanate" EXACT [ChemIDplus:] xref: Beilstein:773917 "Beilstein Registry Number" xref: ChemIDplus:111-36-4 "CAS Registry Number" xref: CiteXplore:6821040 "PubMed citation" xref: Gmelin:662892 "Gmelin Registry Number" xref: NIST Chemistry WebBook:111-36-4 "CAS Registry Number" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:136604 name: cyclohexyl isocyanate def: "A compound comprising a cyclohexane core with a single isocyanato substituent." [] synonym: "C7H11NO" RELATED FORMULA [ChEBI:] synonym: "CHI" RELATED [ChEBI:] synonym: "Cyclohexyl isocyanate" EXACT [ChemIDplus:] synonym: "Cyclohexylisocyanate" RELATED [ChemIDplus:] synonym: "InChI=1/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQWGXHWJMSMDJJ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "isocyanato-cyclohexane" RELATED [ChEBI:] synonym: "isocyanatocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "O=C=NC1CCCCC1" RELATED SMILES [ChEBI:] xref: Beilstein:507983 "Beilstein Registry Number" xref: ChemIDplus:3173-53-3 "CAS Registry Number" xref: CiteXplore:6296214 "PubMed citation" xref: CiteXplore:6821040 "PubMed citation" xref: Gmelin:50386 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3173-53-3 "CAS Registry Number" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:1367 name: 3,3',4,4'-tetrachlorobiphenyl alt_id: CHEBI:327440 def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "3,3',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,3',4'-Tetra coplanar polychlorinated biphenyl" RELATED [ChemIDplus:] synonym: "3,4,3',4'-Tetrachlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQMGJOKDKOLIDP-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:2051251 "Beilstein Registry Number" xref: ChemIDplus:32598-13-3 "CAS Registry Number" xref: KEGG COMPOUND:32598-13-3 "CAS Registry Number" xref: KEGG COMPOUND:C11057 "KEGG COMPOUND" xref: NIST Chemistry WebBook:32598-13-3 "CAS Registry Number" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:136995 name: 3,4-dimethoxyphenylethylamine def: "A derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions." [] synonym: "2-(3,4-Dimethoxy-phenyl)-ethylamine" RELATED [ChEMBL:] synonym: "2-(3,4-dimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Di-O-methyldopamine" RELATED [ChemIDplus:] synonym: "3,4-Dimethoxy-beta-phenylethylamine" RELATED [ChemIDplus:] synonym: "3,4-Dimethoxybenzeneethanamine" RELATED [ChemIDplus:] synonym: "3,4-Dimethoxydopamine" RELATED [ChemIDplus:] synonym: "3,4-Dimethoxyphenethylamine" RELATED [ChemIDplus:] synonym: "beta-(3,4-Dimethyoxyphenyl)ethylamine" RELATED [ChemIDplus:] synonym: "C10H15NO2" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCN)cc1OC" RELATED SMILES [ChEBI:] synonym: "Dimethoxydopamine" RELATED [ChemIDplus:] synonym: "Dimethoxyphenylethylamine" RELATED [ChemIDplus:] synonym: "Dimethylmescaline" RELATED [ChemIDplus:] synonym: "DIMPEA" RELATED [ChemIDplus:] synonym: "DMPEA" RELATED [ChemIDplus:] synonym: "Dopamine dimethyl ether" RELATED [ChemIDplus:] synonym: "Homoveratrylamine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ANOUKFYBOAKOIR-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "O,O-Dimethyldopamine" RELATED [ChemIDplus:] xref: Beilstein:474393 "Beilstein Registry Number" xref: ChemIDplus:120-20-7 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: CiteXplore:8911701 "PubMed citation" xref: Gmelin:432812 "Gmelin Registry Number" xref: NIST Chemistry WebBook:120-20-7 "CAS Registry Number" is_a: CHEBI:32877 ! primary amine is_a: CHEBI:50048 ! phenylethylamine relationship: has_parent_hydride CHEBI:18397 ! 2-phenylethylamine [Term] id: CHEBI:13705 name: acetoacetate synonym: "3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetoacetate" EXACT [KEGG COMPOUND:] synonym: "Acetoacetate ion(1-)" RELATED [ChemIDplus:] synonym: "Butanoic acid, 3-oxo-, ion(1-)" RELATED [ChemIDplus:] synonym: "C4H5O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDJHALXBUFZDSR-TZWAVNMPCM" RELATED InChIKey [ChEBI:] xref: Beilstein:4128534 "Beilstein Registry Number" xref: ChemIDplus:141-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C00164 "KEGG COMPOUND" xref: UM-BBD:c0069 "UM-BBD compID" relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:15344 ! acetoacetic acid [Term] id: CHEBI:13711 name: acetyl phosphate(1-) def: "An acyl phosphate that has formula C2H4O5P." [] synonym: "acetyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4O5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-1/fC2H4O5P/h4H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LIPOUNRJVLNBCD-RTYSRHMECF" RELATED InChIKey [ChEBI:] is_a: CHEBI:16826 ! acyl phosphate relationship: is_conjugate_acid_of CHEBI:22191 ! acetyl phosphate(2-) relationship: is_conjugate_base_of CHEBI:15350 ! acetyl dihydrogen phosphate [Term] id: CHEBI:13714 name: 1-O-acetylmaltose synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24O12" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBQSGZSHVKFNMZ-DURRTVQMBM" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17306 ! maltose [Term] id: CHEBI:13719 name: acetylsalicylate alt_id: CHEBI:606546 synonym: "2-(acetyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1/fC9H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSYNRYMUTXBXSQ-XECKGPEYCO" RELATED InChIKey [ChEBI:] xref: Beilstein:3906821 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30762 ! salicylate relationship: is_conjugate_base_of CHEBI:15365 ! acetylsalicylic acid [Term] id: CHEBI:1372 name: 1-pyrroline-5-carboxylic acid def: "A 1-pyrrolinecarboxylic acid that has formula C5H7NO2." [] synonym: "3,4-Dihydro-2H-Pyrrole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-QDQILVOLCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCC=N1" RELATED SMILES [ChEBI:] xref: Beilstein:111941 "Beilstein Registry Number" xref: ChemIDplus:2906-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C04322 "KEGG COMPOUND" is_a: CHEBI:19098 ! 1-pyrrolinecarboxylic acid relationship: is_conjugate_acid_of CHEBI:15893 ! 1-pyrroline-5-carboxylate [Term] id: CHEBI:1373 name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA is_a: CHEBI:46969 ! benzoxazine relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:137316 name: (2S)-N-[(1S,3S,4S)-1-benzyl-4-\{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide alt_id: CHEBI:40456 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38337 ! pyrimidone [Term] id: CHEBI:1374 name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:46969 ! benzoxazine [Term] id: CHEBI:13769 name: aminohydroquinone def: "A hydroquinone that has formula C6H7NO2." [] synonym: "2-aminobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBXKRBZKPQBLOD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Nc1cc(O)ccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:2802548 "Beilstein Registry Number" is_a: CHEBI:24646 ! hydroquinones [Term] id: CHEBI:13796 name: S-polyprenyl-L-cysteine is_a: CHEBI:47913 ! S-hydrocarbyl-L-cysteine [Term] id: CHEBI:138018 name: 6-chloro-2-\{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl}pyrimidin-4-amine alt_id: CHEBI:47624 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38197 ! furopyridine is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:138472 name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide alt_id: CHEBI:47308 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38189 ! pyridine N-oxides is_a: CHEBI:38314 ! pyrazines relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:13850 name: apoprotein def: "An apoprotein is a protein devoid of its characteristic prosthetic group or metal." [] synonym: "apoprotein" EXACT [UniProt:] synonym: "apoprotein" EXACT IUPAC_NAME [IUPAC:] synonym: "apoproteins" RELATED [ChEBI:] is_a: CHEBI:38560 ! simple protein [Term] id: CHEBI:13862 name: asparagusate def: "A dithiolane that has formula C4H5O2S2." [] synonym: "1,2-dithiolane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "C4H5O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1/fC4H5O2S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGMEFRECNWRJC-PCTKHANSCA" RELATED InChIKey [ChEBI:] xref: Beilstein:4800403 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:39192 ! dithiolanes relationship: has_parent_hydride CHEBI:38226 ! 1,2-dithiolane relationship: is_conjugate_base_of CHEBI:18091 ! asparagusic acid [Term] id: CHEBI:138644 name: 2-amino-5-phosphonopentanoic acid alt_id: CHEBI:237121 alt_id: CHEBI:34257 relationship: has_functional_parent CHEBI:19475 ! 2-aminopentanoic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:138856 name: oxolinic acid alt_id: CHEBI:44731 alt_id: CHEBI:7848 def: "A quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo- and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions." [] synonym: "1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid" RELATED [ChemIDplus:] synonym: "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide oxolinique" RELATED INN [ChemIDplus:] synonym: "acido oxolinico" RELATED INN [ChemIDplus:] synonym: "acidum oxolinicum" RELATED INN [ChemIDplus:] synonym: "C13H11NO5" RELATED FORMULA [ChEBI:] synonym: "CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=KYGZCKSPAKDVKC-WYUMXYHSCH" RELATED InChIKey [ChEBI:] synonym: "OA" RELATED [KEGG DRUG:] synonym: "oxolinic acid" RELATED INN [KEGG DRUG:] xref: Beilstein:620635 "Beilstein Registry Number" xref: ChemIDplus:14698-29-4 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:2609419 "Gmelin Registry Number" xref: KEGG DRUG:D02301 "KEGG DRUG" xref: Patent:US3287458 "Patent" is_a: CHEBI:26512 ! quinolinemonocarboxylic acid relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:59066 ! oxolinate [Term] id: CHEBI:1391 name: 3,4-methylenedioxymethamphetamine alt_id: CHEBI:166613 def: "An amphetamine that has formula C11H15NO2." [] synonym: "(RS)-3,4-(methylenedioxy)methamphetamine" RELATED [ChemIDplus:] synonym: "1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Methylenedioxymethamphetamine" EXACT [KEGG COMPOUND:] synonym: "C11H15NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(C)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "DL-(3,4-Methylenedioxy)methamphetamine" RELATED [ChemIDplus:] synonym: "InChI=1/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SHXWCVYOXRDMCX-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "MDMA" RELATED [ChemIDplus:] synonym: "N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-Methyl-3,4-methylenedioxyamphetamine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:42542-10-9 "CAS Registry Number" xref: KEGG COMPOUND:42542-10-9 "CAS Registry Number" xref: KEGG COMPOUND:C07577 "KEGG COMPOUND" is_a: CHEBI:35338 ! amphetamines [Term] id: CHEBI:13941 name: carbamate def: "An amino-acid anion that has formula CH2NO2." [] synonym: "Carbamat" RELATED [ChEBI:] synonym: "carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamate ion" RELATED [ChemIDplus:] synonym: "carbamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "CH2NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1/fCH2NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXDHJXZQYSOELW-GLLOPPQGCQ" RELATED InChIKey [ChEBI:] synonym: "Karbamat" RELATED [ChEBI:] synonym: "NC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3903503 "Beilstein Registry Number" xref: ChemIDplus:302-11-4 "CAS Registry Number" xref: Gmelin:239604 "Gmelin Registry Number" is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:28616 ! carbamic acid [Term] id: CHEBI:1395 name: 3,5-dibromo-4-hydroxybenzoic acid def: "A derivative of p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring." [] synonym: "3,5-Dibromo-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3,5-dibromo-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bromoxynylbenzoic acid" RELATED [ChemIDplus:] synonym: "C7H4Br2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DiBrHBz" RELATED [ChEBI:] synonym: "InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWAJJWKNLWZGJ-WXRBYKJCCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2416147 "Beilstein Registry Number" xref: ChemIDplus:3337-62-0 "CAS Registry Number" xref: CiteXplore:15589368 "PubMed citation" xref: KEGG COMPOUND:C03925 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3337-62-0 "CAS Registry Number" is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_functional_parent CHEBI:19391 ! 2,6-dibromophenol relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:27544 ! 3,5-dibromo-4-hydroxybenzoate relationship: is_conjugate_acid_of CHEBI:57274 ! 3,5-dibromo-4-oxidobenzoate(2-) [Term] id: CHEBI:13956 name: ceramide phosphate is_a: CHEBI:17761 ! ceramide is_a: CHEBI:35786 ! phosphosphingolipid [Term] id: CHEBI:139781 name: 3-\{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-trifluoromethyl-1,2,4-oxadiazole alt_id: CHEBI:46479 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46809 ! 1,2,4-oxadiazole is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:13997 name: citramalate(2-) synonym: "2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylsuccinate" RELATED [ChEBI:] synonym: "2-methylmalate" RELATED [ChEBI:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/fC5H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-ZIIRYOLHCB" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:36180 ! butenedioate relationship: is_conjugate_base_of CHEBI:15584 ! citramalic acid [Term] id: CHEBI:14027 name: corydaline def: "An isoquinoline alkaloid that has formula C22H27NO4." [] synonym: "(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" RELATED [IUPAC:] synonym: "2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "C22H27NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRSRXLJTYQVOHC-YEJXKQKIBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:96972 "Beilstein Registry Number" xref: ChemIDplus:518-69-4 "CAS Registry Number" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:1403 name: 3,5-dihydroxyanthranilic acid def: "A dihydroxybenzoic acid that has formula C7H7NO4." [] synonym: "2-amino-3,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dihydroxyanthranilate" RELATED [KEGG COMPOUND:] synonym: "3,5-Dihydroxyanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNJVIEZDTMREOQ-WXRBYKJCCJ" RELATED InChIKey [ChEBI:] synonym: "Nc1c(O)cc(O)cc1C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11465 "KEGG COMPOUND" is_a: CHEBI:23778 ! dihydroxybenzoic acid relationship: has_functional_parent CHEBI:30754 ! anthranilic acid [Term] id: CHEBI:14030 name: crepenynate def: "A long-chain fatty acid anion that has formula C18H29O2." [] synonym: "(9Z)-octadec-9-en-12-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-Octadec-9-en-12-ynoate" RELATED [KEGG COMPOUND:] synonym: "(Z)-9-octadecen-12-ynoate" RELATED [ChEBI:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC#CC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "cis-9-octadecen-12-ynoate" RELATED [ChEBI:] synonym: "Crepenynate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9-/fC18H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAOSKFBYQJLQOS-DDPLBLSBDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07289 "KEGG COMPOUND" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:16423 ! crepenynic acid [Term] id: CHEBI:140536 name: bromfenac sodium salt synonym: "[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1/fC15H11BrNO3.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HZFGMQJYAFHESD-QULSRSFHCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:48975 ! substituted aniline relationship: has_part CHEBI:59175 ! bromfenac(1-) relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic [Term] id: CHEBI:14086 name: dTDP-D-galactose def: "The D-enantiomer of dTDP-galactose." [] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-D-galactose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-SPNAYNTEDV" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02097 "KEGG COMPOUND" is_a: CHEBI:15848 ! dTDP-galactose relationship: is_conjugate_acid_of CHEBI:57275 ! dTDP-D-galactose(2-) [Term] id: CHEBI:14105 name: deamido-NAD zwitterion def: "A nicotinic acid dinucleotide that has formula C21H26N6O15P2." [] synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N6O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1/f/h32,36H,22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SENPVEZBRZQVST-RHQUEDCVDP" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3865990 "Beilstein Registry Number" is_a: CHEBI:37584 ! nicotinic acid dinucleotide relationship: is_conjugate_acid_of CHEBI:58437 ! deamido-NAD(2-) relationship: is_conjugate_base_of CHEBI:18304 ! deamido-NAD(+) [Term] id: CHEBI:141059 name: (S)-2,5,5-trimethylthiazolidine-4-carboxylic acid def: "A trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid." [] synonym: "(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,5,5-Trimethyl-thiazolidine-4-carboxylic acid" RELATED [ChEMBL:] synonym: "C7H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CC1N[C@@H](C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=MQQSPQRNCBFBSG-AZUHOPILDY" RELATED InChIKey [ChEBI:] xref: Beilstein:4462 "Beilstein Registry Number" xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35622 ! thiazolidines relationship: has_functional_parent CHEBI:37806 ! penicillanic acid [Term] id: CHEBI:14148 name: dihydrodipicolinate(2-) relationship: has_functional_parent CHEBI:36167 ! dipicolinate(2-) [Term] id: CHEBI:14158 name: dihydromonacolin L synonym: "(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "[H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2" RELATED SMILES [ChEBI:] synonym: "C19H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGNDLYBQPUJADV-VCWNUMGPBP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15536 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50130 ! monacolin L [Term] id: CHEBI:141655 name: 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine alt_id: CHEBI:43060 relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:14178 name: 1D-myo-inositol bis(diphosphate) tetrakisphosphate def: "A 1D-myo-inositol tetrakisphosphate compound of unknown isomeric configuration with diphosphate groups attached at the two remainig vacant positions." [] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "diphospho-1D-myo-inositol tetrakisphosphates" RELATED [ChEBI:] is_a: CHEBI:25449 ! myo-inositol tetrakisphosphate [Term] id: CHEBI:1418 name: 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate is_a: CHEBI:22318 ! alkanesulfonate relationship: has_functional_parent CHEBI:16359 ! cholic acid [Term] id: CHEBI:142075 name: (3R,4R)-4-\{4-[3-(benzyloxy)propoxy]phenyl}-3-(naphthalen-2-ylmethoxy)piperidine alt_id: CHEBI:41186 is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:14216 name: erythrulose 1-phosphate def: "A ketotetrose phosphate that has formula C4H9O7P." [] synonym: "3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O7P" RELATED FORMULA [ChEBI:] synonym: "erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "erythrulose 1-phosphate" EXACT [UniProt:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZCZUVPSFJZERP-DEPUQRHOCP" RELATED InChIKey [ChEBI:] synonym: "OCC(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24980 ! ketotetrose phosphate relationship: has_functional_parent CHEBI:23958 ! erythrulose [Term] id: CHEBI:142236 name: N-[(1S)-3-methyl-1-\{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide alt_id: CHEBI:39709 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38830 ! 1-benzofurans is_a: CHEBI:46986 ! azepanes is_a: CHEBI:48100 ! pyridinesulfonamide [Term] id: CHEBI:142290 name: anagrelide def: "A 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions." [] synonym: "6,7-dichloro-1,5-dihydroimidazo[2,1-]quinazolin-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "anagrelida" RELATED INN [ChemIDplus:] synonym: "anagrelide" RELATED INN [ChemIDplus:] synonym: "anagrelidum" RELATED INN [ChemIDplus:] synonym: "C10H7Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTBXOEAOVRKTNQ-YHMJCDSICV" RELATED InChIKey [ChEBI:] xref: Beilstein:619582 "Beilstein Registry Number" xref: ChemIDplus:68475-42-3 "CAS Registry Number" xref: DrugBank:68475-42-3 "CAS Registry Number" xref: DrugBank:DB00261 "DrugBank" xref: KEGG DRUG:68475-42-3 "CAS Registry Number" xref: KEGG DRUG:D07455 "KEGG DRUG" is_a: CHEBI:47975 ! imidazoquinazoline relationship: has_role CHEBI:35554 ! cardiovascular drug relationship: has_role CHEBI:48675 ! antifibrinolytic drug relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:14261 name: feruloyl-CoA def: "An acyl-CoA that has formula C31H44N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxycinnamoyl-CoA" RELATED [ChEBI:] synonym: "C31H44N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXZVJQQDAJGSO-KVKSMCBZDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:17620 ! ferulic acid relationship: is_conjugate_acid_of CHEBI:57276 ! feruloyl-CoA(4-) [Term] id: CHEBI:142658 name: N-[(1S)-3-methyl-1-(\{(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide alt_id: CHEBI:40306 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38193 ! phenylpyridine is_a: CHEBI:38785 ! morpholines is_a: CHEBI:38830 ! 1-benzofurans is_a: CHEBI:46986 ! azepanes [Term] id: CHEBI:14268 name: flavonol 3-O-glycoside synonym: "C21H15O8R5" RELATED FORMULA [ChEBI:] synonym: "flavonol 3-O-glycoside" EXACT [ChEBI:] synonym: "flavonol 3-O-glycosides" RELATED [ChEBI:] synonym: "OCC1OC(Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O)C(O)C1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24400 ! glycoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:1427 name: 3-(3-hydroxyphenyl)propanoic acid alt_id: CHEBI:323972 def: "A monocarboxylic acid that has formula C9H10O3." [] synonym: "3-(3-Hydroxy-phenyl)-propanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-(3-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(m-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-(m-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "Dihydro-3-coumaric acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=QVWAEZJXDYOKEH-WXRBYKJCCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1cccc(O)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1947445 "Beilstein Registry Number" xref: ChemIDplus:621-54-5 "CAS Registry Number" xref: KEGG COMPOUND:621-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C11457 "KEGG COMPOUND" xref: NIST Chemistry WebBook:621-54-5 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:57277 ! 3-(3-hydroxyphenyl)propanoate [Term] id: CHEBI:142715 name: 2,5-bis(4-amidinophenyl)furan alt_id: CHEBI:41071 is_a: CHEBI:24129 ! furans is_a: CHEBI:35359 ! carboxamidine [Term] id: CHEBI:14272 name: fluoroacetaldehyde def: "An organofluorine compound that has formula C2H3FO." [] synonym: "C2H3FO" RELATED FORMULA [ChemIDplus:] synonym: "FCC=O" RELATED SMILES [ChEBI:] synonym: "fluoroacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H3FO/c3-1-2-4/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YYDWYJJLVYDJLV-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1544-46-3 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:15343 ! acetaldehyde [Term] id: CHEBI:1428 name: 3-(4-chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46809 ! 1,2,4-oxadiazole [Term] id: CHEBI:14280 name: formyl phosphate(1-) def: "An acyl phosphate that has formula CH2O5P." [] synonym: "[H]C(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH2O5P" RELATED FORMULA [ChEBI:] synonym: "formyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-1/fCH2O5P/h3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVISEJUYYBUVNV-KTQGEPNECJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:16826 ! acyl phosphate relationship: is_conjugate_acid_of CHEBI:24090 ! formyl phosphate(2-) relationship: is_conjugate_base_of CHEBI:16729 ! formyl dihydrogen phosphate [Term] id: CHEBI:14314 name: D-glucose 6-phosphate synonym: "6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-glucose 6-(dihydrogen phosphate)" RELATED [IUPAC:] is_a: CHEBI:17348 ! D-aldohexose 6-phosphate is_a: CHEBI:21006 ! D-glucose monophosphate relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:14321 name: glutamate(1-) def: "An alpha-amino-acid anion that has formula C5H8NO4." [] synonym: "2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "[NH3+]C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "glutamate(1-)" EXACT [JCBN:] synonym: "glutamic acid monoanion" RELATED [JCBN:] synonym: "hydrogen glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-SIVFUNHICL" RELATED InChIKey [ChEBI:] xref: Gmelin:327908 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:29987 ! glutamate(2-) relationship: is_conjugate_base_of CHEBI:18237 ! glutamic acid [Term] id: CHEBI:14336 name: glycerol 1-phosphate alt_id: CHEBI:341014 def: "A glycerol monophosphate having the phosphate group at the 1-position." [] synonym: "1,2,3-propanetriol, 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "1-glycerophosphate" RELATED [ChemIDplus:] synonym: "1-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "2,3-dihydroxypropyl dihydrogen phosphate" RELATED [ChEBI:] synonym: "2,3-hydroxy-1-propyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "3-glycerophosphate" RELATED [ChemIDplus:] synonym: "alpha-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "alpha-phosphoglycerol" RELATED [ChemIDplus:] synonym: "C3H9O6P" RELATED FORMULA [ChEBI:] synonym: "glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerol alpha-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-ZDKSUBDRCZ" RELATED InChIKey [ChEBI:] synonym: "OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:57-03-4 "CAS Registry Number" xref: CiteXplore:6083437 "PubMed citation" is_a: CHEBI:16890 ! glycerol monophosphate [Term] id: CHEBI:1438 name: 3-(methylthio)propionic acid alt_id: CHEBI:293597 synonym: "CSCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOMCZAIALVUPA-JSWHHWTPCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:59643 ! thia fatty acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:38231 ! phytotoxin relationship: is_conjugate_acid_of CHEBI:49016 ! 3-(methylthio)propionate [Term] id: CHEBI:14380 name: guanosine 5'-diphosphate 3'-diphosphate is_a: CHEBI:37123 ! nucleoside bisphosphate [Term] id: CHEBI:1439 name: 3-(phosphoacetamido)-L-alanine is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:14428 name: hyponitrous acid def: "A nitrogen oxoacid that has formula H2N2O2." [] synonym: "1,4-dihydrido-2,3-diazy-1,4-dioxy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "[HON=NOH]" RELATED [IUPAC:] synonym: "diazenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxido-1kappaO,2kappaO-dinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2O2" RELATED [IUPAC:] synonym: "H2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hyponitrous acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMHSPWHNQRFNR-ICLDPWEWCA" RELATED InChIKey [ChEBI:] synonym: "ON=NO" RELATED SMILES [ChEBI:] xref: Gmelin:141300 "Gmelin Registry Number" xref: KEGG COMPOUND:14448-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C01818 "KEGG COMPOUND" xref: NIST Chemistry WebBook:14448-38-5 "CAS Registry Number" is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:50115 ! hyponitrite(1-) [Term] id: CHEBI:14434 name: imidazole synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "imidazole" EXACT [UniProt:] is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:14469 name: isomethyleugenol def: "A phenylpropanoid that has formula C11H14O2." [] synonym: "1,2-dimethoxy-4-(prop-1-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4-Isoeugenol methyl ether" RELATED [ChemIDplus:] synonym: "1-Veratryl-1-propene" RELATED [ChemIDplus:] synonym: "4-Propenylveratrole" RELATED [ChemIDplus:] synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc(C=CC)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNWHUJCUHAELCL-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Isoeugenol methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Isoeugenyl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Isohomogenol" RELATED [NIST Chemistry WebBook:] synonym: "Methylisoeugenol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:880472 "Beilstein Registry Number" xref: ChemIDplus:93-16-3 "CAS Registry Number" xref: NIST Chemistry WebBook:93-16-3 "CAS Registry Number" is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:1447 name: 3-acylpyruvic acid synonym: "C4H3O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52871 ! dioxo monocarboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:57278 ! 3-acylpyruvate [Term] id: CHEBI:1449 name: 3-amino-2-oxopropyl phosphate def: "A oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group." [] synonym: "1-Amino-3-(phosphohydroxy)propan-2-one" RELATED [KEGG COMPOUND:] synonym: "3-amino-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Amino-2-oxopropyl phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H8NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HIQNVODXENYOFK-ZDKSUBDRCH" RELATED InChIKey [ChEBI:] synonym: "NCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11638 "KEGG COMPOUND" is_a: CHEBI:36948 ! oxoalkyl phosphate relationship: is_conjugate_acid_of CHEBI:57279 ! 3-ammonio-2-oxopropyl phosphate(1-) [Term] id: CHEBI:144920 name: (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione alt_id: CHEBI:41488 is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:48346 ! pyrazinopyridoindole [Term] id: CHEBI:1458 name: (Z)-3-butylidene-7-hydroxyphthalide synonym: "(3Z)-3-butylidene-7-hydroxy-2-benzofuran-1(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-3-butylidene-7-hydroxyisobenzofuran-1(3H)-one" RELATED [ChEBI:] synonym: "3-Butylidene-7-hydroxyphthalide" RELATED [KEGG COMPOUND:] synonym: "C12H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C1/OC(=O)c2c(O)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=XLFDJKJEYMKLJX-YFHOEESVBM" RELATED InChIKey [ChEBI:] xref: Beilstein:3544588 "Beilstein Registry Number" xref: KEGG COMPOUND:93236-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C09921 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38085 ! phthalide [Term] id: CHEBI:14597 name: methylarsonite synonym: "[As(CH3)O2](2-)" RELATED [ChEBI:] synonym: "C[As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "CH3AsO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH3AsO2/c1-2(3)4/h1H3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMPSDEOAXJHSLH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "methylarsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "methylarsonite" EXACT [UniProt:] relationship: has_functional_parent CHEBI:29753 ! arsonite(2-) relationship: is_conjugate_base_of CHEBI:17826 ! methylarsonous acid [Term] id: CHEBI:1463 name: 3-carboxy-1-hydroxypropylthiamine diphosphate def: "A thiamine phosphate that has formula C16H26N4O10P2S." [] synonym: "2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-1-hydroxypropyl-ThPP" RELATED [KEGG COMPOUND:] synonym: "C16H26N4O10P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1/fC16H25N4O10P2S/h22,24-25,27H,17H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWUKRGPVMMTMAF-WBZAFCIRCL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05381 "KEGG COMPOUND" is_a: CHEBI:26945 ! thiamine phosphate [Term] id: CHEBI:14648 name: NMN(+) def: "A nicotinamide mononucleotide that has formula C11H16N2O8P." [] synonym: "3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1/fC11H16N2O8P/h17-18H,12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAYLJWODMCOQEW-ZOPJTTKNDY" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4158043 "Beilstein Registry Number" is_a: CHEBI:50383 ! nicotinamide mononucleotide relationship: is_conjugate_acid_of CHEBI:16171 ! NMN zwitterion [Term] id: CHEBI:14649 name: NMN(-) def: "A nicotinamide mononucleotide that has formula C11H14N2O8P." [] synonym: "3-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1/t7-,8-,9-,11-/m1/s1/fC11H14N2O8P/h12H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAYLJWODMCOQEW-URNKOMSUDO" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5153835 "Beilstein Registry Number" is_a: CHEBI:50383 ! nicotinamide mononucleotide relationship: is_conjugate_base_of CHEBI:16171 ! NMN zwitterion [Term] id: CHEBI:1467 name: (2S)-2-isopropyl-3-oxosuccinic acid synonym: "(2S)-2-(1-methylethyl)-3-oxobutanedioic acid" RELATED [IUPAC:] synonym: "(2S)-2-Isopropyl-3-oxosuccinate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-isopropyl-3-oxosuccinic acid" EXACT [UniProt:] synonym: "(2S)-3-oxo-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HIIZAGQWABAMRR-NFIGNEPDDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04236 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:17214 ! (2S)-2-isopropyl-3-oxosuccinate(2-) [Term] id: CHEBI:147163 name: N(6)-(2,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine alt_id: CHEBI:45263 is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:1472 name: 3-chloro-cis,cis-muconic acid def: "A 3-chloromuconic acid that has formula C6H5ClO4." [] synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z)-3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "3-Chloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-TWYOSNKVDG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(Cl)=C\\C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2082660 "Beilstein Registry Number" xref: ChemIDplus:22752-96-1 "CAS Registry Number" xref: KEGG COMPOUND:22752-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C03585 "KEGG COMPOUND" is_a: CHEBI:38428 ! 3-chloromuconic acid relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid relationship: is_conjugate_acid_of CHEBI:17589 ! 3-chloro-cis,cis-muconate(2-) [Term] id: CHEBI:147205 name: N(6)-methyl-N(6)-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine alt_id: CHEBI:42232 is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:14737 name: pantoic acid def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." [] synonym: "2,4-dihydroxy-3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTOIIPJYVQJATP-BGGKNDAXCS" RELATED InChIKey [ChEBI:] synonym: "Pantoate" RELATED [KEGG COMPOUND:] synonym: "pantoate" RELATED [UniProt:] synonym: "Pantoic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:470-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C00522 "KEGG COMPOUND" is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid [Term] id: CHEBI:147404 name: N(6)-(3,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine alt_id: CHEBI:41660 is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:14750 name: acetylacetone alt_id: CHEBI:420982 def: "A diketone that has formula C5H8O2." [] synonym: "2,4-dioxopentane" RELATED [ChemIDplus:] synonym: "2,4-pentadione" RELATED [NIST Chemistry WebBook:] synonym: "2,4-pentanedione" RELATED [ChemIDplus:] synonym: "ACAC" RELATED [NIST Chemistry WebBook:] synonym: "acetoacetone" RELATED [ChemIDplus:] synonym: "acetyl 2-propanone" RELATED [ChemIDplus:] synonym: "acetylacetone" EXACT [IUPAC:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(C)=O" RELATED SMILES [ChEBI:] synonym: "CH3-CO-CH2-CO-CH3" RELATED [IUPAC:] synonym: "Hacac" RELATED [IUPAC:] synonym: "InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRKCREAYFQTBPV-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "pentan-2,4-dione" RELATED [NIST Chemistry WebBook:] synonym: "pentane-2,4-dione" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:741937 "Beilstein Registry Number" xref: ChemIDplus:123-54-6 "CAS Registry Number" xref: Gmelin:2537 "Gmelin Registry Number" xref: NIST Chemistry WebBook:123-54-6 "CAS Registry Number" is_a: CHEBI:46640 ! diketone relationship: is_conjugate_acid_of CHEBI:30395 ! acetylacetonate [Term] id: CHEBI:147608 name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-naphthylmethyl)-1,3-diazepan-2-one alt_id: CHEBI:46492 is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:46948 ! diazepanone is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:14808 name: phospho-alpha-glucan def: "An alpha-glucan having a phosphate group in an unspecified position." [] synonym: "phospho-alpha-glucans" RELATED [ChEBI:] is_a: CHEBI:37639 ! polysaccharide phosphate [Term] id: CHEBI:148146 name: (4R,5S,6S,7R)-1,3-diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one alt_id: CHEBI:39716 is_a: CHEBI:46948 ! diazepanone is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:148635 name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidenecyanamide alt_id: CHEBI:45154 is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38823 ! diazepane relationship: has_functional_parent CHEBI:16698 ! cyanamide [Term] id: CHEBI:14885 name: prephytoene diphosphate def: "A tetraterpenyl phosphate that has formula C40H68O7P2." [] synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/f/h41-42,44H" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNKTPCHZNAAO-YEUDCOGNDC" RELATED InChIKey [ChEBI:] synonym: "prephytoene diphosphate" EXACT [UniProt:] is_a: CHEBI:23044 ! carotenoid is_a: CHEBI:36782 ! tetraterpenyl phosphate [Term] id: CHEBI:149 name: (-)-dihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2R,4R)-Dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1R,2R,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-OPRDCNLKBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2325090 "Beilstein Registry Number" xref: KEGG COMPOUND:C11396 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090031 "LIPID MAPS instance" is_a: CHEBI:50215 ! dihydrocarveol relationship: is_enantiomer_of CHEBI:50235 ! (+)-dihydrocarveol [Term] id: CHEBI:14919 name: N(6)-lipoyl-L-lysine residue synonym: "[protein]-N(6)-(lipoyl)lysine" RELATED [UniProt:] synonym: "C14H24N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_functional_parent CHEBI:29967 ! L-lysine residue relationship: is_conjugate_base_of CHEBI:57280 ! N(6)-lipoyl-L-lysinium(1+) residue [Term] id: CHEBI:14949 name: N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue synonym: "[protein]-S(8)-aminomethyldihydrolipoyllysine" RELATED [UniProt:] synonym: "C15H29N3O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_functional_parent CHEBI:29967 ! L-lysine residue relationship: is_conjugate_base_of CHEBI:57281 ! N(6)-(S(8)-ammoniomethyldihydrolipoyl)-L-lysinium(2+) residue [Term] id: CHEBI:14971 name: reduced putidaredoxin is_a: CHEBI:17513 ! reduced ferredoxin is_a: CHEBI:17644 ! putidaredoxin [Term] id: CHEBI:14973 name: pyrazole def: "Five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 2; or any of its derivatives." [] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "Pyrazol" RELATED [ChEBI:] synonym: "pyrazole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:149830 name: 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil alt_id: CHEBI:44143 relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:150 name: (-)-isodihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2R,4S)-Iso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1R,2R,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-KXUCPTDWBK" RELATED InChIKey [ChEBI:] xref: Beilstein:2433199 "Beilstein Registry Number" xref: KEGG COMPOUND:C11411 "KEGG COMPOUND" is_a: CHEBI:50215 ! dihydrocarveol relationship: is_enantiomer_of CHEBI:50233 ! (+)-isodihydrocarveol [Term] id: CHEBI:15022 name: electron donor def: "A molecular entity that can transfer an electron to another molecular entity." [] synonym: "donneur d'electron" RELATED [IUPAC:] synonym: "electron donor" EXACT IUPAC_NAME [IUPAC:] synonym: "Elektronendonator" RELATED [ChEBI:] is_a: CHEBI:17891 ! donor [Term] id: CHEBI:15031 name: dihydroriboflavins synonym: "C17H22N4O6" RELATED FORMULA [ChEBI:] synonym: "reduced riboflavin" RELATED [UniProt:] relationship: has_functional_parent CHEBI:17015 ! riboflavin [Term] id: CHEBI:15033 name: thioredoxin synonym: "thioredoxins" RELATED [ChEBI:] xref: ChemIDplus:52500-60-4 "CAS Registry Number" is_a: CHEBI:38560 ! simple protein [Term] id: CHEBI:15035 name: retinal def: "A member of the retinals that has formula C20H28O." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYCYZXNIZJOKI-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:26534 ! retinals is_a: CHEBI:51688 ! enal [Term] id: CHEBI:15036 name: retinoate def: "A retinoid that has formula C20H27O2." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/fC20H27O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-YHTBZLSLCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:26537 ! retinoid is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:26536 ! retinoic acid [Term] id: CHEBI:15040 name: retinyl palmitate def: "A retinyl palmitate with undefined geometry about the C=C bonds." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H60O2" RELATED FORMULA [ChEBI:] synonym: "retinyl palmitate" EXACT [UniProt:] is_a: CHEBI:25835 ! palmitate ester relationship: has_functional_parent CHEBI:50211 ! retinol relationship: has_role CHEBI:22586 ! antioxidant [Term] id: CHEBI:15045 name: riboflavin cyclic 4',5'-phosphate is_a: CHEBI:26554 ! ribitol phosphate relationship: has_functional_parent CHEBI:17015 ! riboflavin [Term] id: CHEBI:1506 name: 3-fumarylpyruvic acid def: "A 4,6-dioxohept-2-enedioic acid that has formula C7H6O6." [] synonym: "(2E)-4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-MWWUZKHWDW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725757 "Beilstein Registry Number" xref: KEGG COMPOUND:C02514 "KEGG COMPOUND" is_a: CHEBI:47940 ! 4,6-dioxohept-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:16854 ! 3-fumarylpyruvate(2-) [Term] id: CHEBI:150690 name: 9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide alt_id: CHEBI:42099 is_a: CHEBI:22213 ! acridines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:15075 name: selenate def: "A selenium oxoanion that has formula O4Se." [] synonym: "[O-][Se]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SeO4](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4Se/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHFIVBSNOWOCQ-VMRORRRTCU" RELATED InChIKey [ChEBI:] synonym: "O4Se" RELATED FORMULA [ChEBI:] synonym: "Selenate" EXACT [ChemIDplus:] synonym: "selenate" EXACT IUPAC_NAME [IUPAC:] synonym: "SELENATE ION" RELATED [PDBeChem:] synonym: "tetraoxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14124-68-6 "CAS Registry Number" xref: PDBeChem:SE4 "PDBeChem" is_a: CHEBI:33488 ! selenium oxoanion relationship: is_conjugate_base_of CHEBI:33490 ! hydrogenselenate [Term] id: CHEBI:15076 name: selenide def: "An elemental selenium that has formula Se." [] synonym: "[Se--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HMUBNCUQSSTAIB-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "Se(2-)" RELATED [IUPAC:] synonym: "selanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "selenide" EXACT [UniProt:] synonym: "selenide(2-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:22541-48-6 "CAS Registry Number" xref: Gmelin:85522 "Gmelin Registry Number" is_a: CHEBI:36904 ! elemental selenium [Term] id: CHEBI:150822 name: 5-(1,4-diazepane-1-sulfonyl)isoquinoline alt_id: CHEBI:43871 is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:46946 ! N-sulfonyldiazepane [Term] id: CHEBI:151 name: D-threo-isocitric acid alt_id: CHEBI:478549 def: "An isocitric acid that has formula C6H8O7." [] synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2,3-dideoxy-L-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-threo-Isocitric acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1/f/h7,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-AORVBZGWDC" RELATED InChIKey [ChEBI:] synonym: "ISOCITRIC ACID" RELATED [PDBeChem:] synonym: "O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1727947 "Beilstein Registry Number" xref: Gmelin:1220309 "Gmelin Registry Number" xref: KEGG COMPOUND:6061-97-8 "CAS Registry Number" xref: KEGG COMPOUND:C00451 "KEGG COMPOUND" xref: PDBeChem:ICT "PDBeChem" is_a: CHEBI:30887 ! isocitric acid relationship: is_conjugate_acid_of CHEBI:15562 ! D-threo-isocitrate(3-) relationship: is_enantiomer_of CHEBI:30889 ! L-threo-isocitric acid [Term] id: CHEBI:151310 name: 5-\{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy}pentanoic acid alt_id: CHEBI:41904 is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:15138 name: sulfide(2-) def: "A monoatomic sulfur that has formula S." [] synonym: "[S--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UCKMPCXJQFINFW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "S(2-)" RELATED [IUPAC:] synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfide" RELATED [UniProt:] synonym: "Sulfide" RELATED [ChemIDplus:] synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphide" RELATED [ChEBI:] xref: ChemIDplus:18496-25-8 "CAS Registry Number" xref: UM-BBD:c0569 "UM-BBD compID" is_a: CHEBI:33411 ! monoatomic sulfur relationship: is_conjugate_base_of CHEBI:29919 ! hydrosulfide [Term] id: CHEBI:15172 name: tRNA(Asx) synonym: "tRNA(Asx)" EXACT [UniProt:] is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:151743 name: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine alt_id: CHEBI:47129 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:15176 name: tRNA(Glx) synonym: "RH" RELATED FORMULA [ChEBI:] synonym: "tRNA(Glx)" EXACT [UniProt:] is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:15185 name: tRNA(Pyl) synonym: "pyrrolysine tRNA" RELATED [JCBN:] synonym: "tRNA(Pyl)" EXACT [UniProt:] is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:15193 name: tartrate(2-) synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5740673 "Beilstein Registry Number" is_a: CHEBI:30929 ! 2,3-dihydroxybutanedioate relationship: is_conjugate_base_of CHEBI:35397 ! tartrate(1-) [Term] id: CHEBI:152 name: (+)-neodihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2S,4R)-Neo-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1R,2S,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-BBBLOLIVBA" RELATED InChIKey [ChEBI:] xref: Beilstein:2205769 "Beilstein Registry Number" xref: KEGG COMPOUND:C11397 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090032 "LIPID MAPS instance" is_a: CHEBI:50215 ! dihydrocarveol relationship: is_enantiomer_of CHEBI:158 ! (-)-neodihydrocarveol [Term] id: CHEBI:15208 name: taxuyunnanin C alt_id: CHEBI:511625 def: "A taxane diterpenoid that has formula C28H40O8." [] synonym: "[H][C@]12[C@H](CC(C)=C([C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)OC(C)=O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "C28H40O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KFFHSFCOKCGBBW-VCPDXWRABT" RELATED InChIKey [ChEBI:] synonym: "taxa-4(20),11-diene-2alpha,5alpha,10beta,14beta-tetrayl tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Taxuyunnanin C" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C15537 "KEGG COMPOUND" is_a: CHEBI:50367 ! taxane diterpenoid [Term] id: CHEBI:15226 name: tetrathionate(2-) def: "A tetrathionate ion that has formula O6S4." [] synonym: "2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[O3SSSSO3](2-)" RELATED [IUPAC:] synonym: "[S4O6](2-)" RELATED [IUPAC:] synonym: "bis[(trioxidosulfato)sulfate](S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfanedisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQYKCJIWQFJMS-ALHSMWANCZ" RELATED InChIKey [ChEBI:] synonym: "O6S4" RELATED FORMULA [ChEBI:] synonym: "Tetrathionat" RELATED [ChEBI:] synonym: "tetrathionate" RELATED [IUPAC:] synonym: "Tetrathionate" RELATED [KEGG COMPOUND:] synonym: "tetrathionate ion(2-)" RELATED [ChemIDplus:] xref: ChemIDplus:15536-54-6 "CAS Registry Number" xref: Gmelin:3301 "Gmelin Registry Number" xref: KEGG COMPOUND:C02084 "KEGG COMPOUND" is_a: CHEBI:26936 ! tetrathionate ion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:33113 ! tetrathionate(1-) [Term] id: CHEBI:15237 name: thiomorpholine-3-carboxylate def: "A thiomorpholine that has formula C5H8NO2S." [] synonym: "[O-]C(=O)C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "C5H8NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-BGWSHJLJCN" RELATED InChIKey [ChEBI:] synonym: "thiomorpholine 3-carboxylate" RELATED [UniProt:] synonym: "thiomorpholine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:36393 ! thiomorpholines relationship: is_conjugate_base_of CHEBI:17195 ! thiomorpholine-3-carboxylic acid [Term] id: CHEBI:15243 name: threonate is_a: CHEBI:49061 ! 2,3,4-trihydroxybutanoate [Term] id: CHEBI:15245 name: thymidine 5'-monophosphate synonym: "thymidine 5'-phosphate" RELATED [UniProt:] is_a: CHEBI:27001 ! thymidine phosphate is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:15266 name: triphosphate ion synonym: "Triphosphat" RELATED [ChEBI:] synonym: "triphosphate ions" RELATED [ChEBI:] is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:153 name: (-)-neoisodihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2S,4S)- Neoiso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1R,2S,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-UTLUCORTBU" RELATED InChIKey [ChEBI:] xref: Beilstein:3195555 "Beilstein Registry Number" xref: KEGG COMPOUND:C11410 "KEGG COMPOUND" is_a: CHEBI:50215 ! dihydrocarveol relationship: is_enantiomer_of CHEBI:50232 ! (+)-neoisodihydrocarveol [Term] id: CHEBI:15318 name: xanthine synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase [Term] id: CHEBI:15333 name: zeatin def: "A 6-isopentenylaminopurine that has formula C10H13N5O." [] synonym: "2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO" RELATED SMILES [ChEBI:] synonym: "C10H13N5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZKQTCBAMSWPJD-KZZMUEETCW" RELATED InChIKey [ChEBI:] xref: Beilstein:1217241 "Beilstein Registry Number" is_a: CHEBI:38643 ! 6-isopentenylaminopurine relationship: has_role CHEBI:23530 ! cytokinins [Term] id: CHEBI:15334 name: N(alpha)-methyl-L-tryptophan alt_id: CHEBI:13058 alt_id: CHEBI:21207 alt_id: CHEBI:6166 alt_id: CHEBI:667080 def: "The N(alpha)-methyl derivative of L-tryptophan." [] synonym: "(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Abrine" RELATED [KEGG COMPOUND:] synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZCIKBSVHDNIDH-CEIQYGLCDT" RELATED InChIKey [ChEBI:] synonym: "L-2-Methyltryptophan" RELATED [KEGG COMPOUND:] synonym: "L-Abrine" RELATED [KEGG COMPOUND:] synonym: "N-methyl-L-tryptophan" RELATED [ChemIDplus:] xref: ChemIDplus:526-31-8 "CAS Registry Number" xref: KEGG COMPOUND:526-31-8 "CAS Registry Number" xref: KEGG COMPOUND:C02983 "KEGG COMPOUND" is_a: CHEBI:25269 ! methyl-amino acid is_a: CHEBI:27164 ! tryptophan derivative relationship: is_tautomer_of CHEBI:57283 ! N(alpha)-methyl-L-tryptophan zwitterion [Term] id: CHEBI:15335 name: 5,7-dihydroxy-4'-methoxyflavone alt_id: CHEBI:11915 alt_id: CHEBI:20520 alt_id: CHEBI:2371 alt_id: CHEBI:490246 alt_id: CHEBI:542828 alt_id: CHEBI:583917 alt_id: CHEBI:604156 def: "A dihydroxyflavone that has formula C16H12O5." [] synonym: "4'-Methoxy-5,7-dihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-Dihydroxy-4'-methoxyflavone" EXACT [KEGG COMPOUND:] synonym: "5,7-dihydroxy-4'-methoxyflavone" EXACT [ChEBI:] synonym: "Acacetin" RELATED [KEGG COMPOUND:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DANYIYRPLHHOCZ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:480-44-4 "CAS Registry Number" xref: KEGG COMPOUND:C01470 "KEGG COMPOUND" is_a: CHEBI:25401 ! monomethoxyflavone is_a: CHEBI:38686 ! dihydroxyflavone relationship: has_functional_parent CHEBI:18388 ! apigenin relationship: is_conjugate_acid_of CHEBI:57284 ! 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate [Term] id: CHEBI:15336 name: agaritine alt_id: CHEBI:13746 alt_id: CHEBI:22272 alt_id: CHEBI:2510 def: "A phenylhydrazine that has formula C12H17N3O4." [] synonym: "(2S)-2-amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "Agaritine" EXACT [KEGG COMPOUND:] synonym: "beta-N-[gamma-L(+)-glutamyl]-4-hydroxymethylphenylhydrazine" RELATED [ChEBI:] synonym: "C12H17N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1/f/h15,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRSPQXBFDCGXIZ-NMTNGINVDV" RELATED InChIKey [ChEBI:] synonym: "L-glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)" RELATED [ChemIDplus:] synonym: "N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2757-90-6 "CAS Registry Number" xref: ChemIDplus:757731 "Beilstein Registry Number" xref: KEGG COMPOUND:2757-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C01550 "KEGG COMPOUND" is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:25996 ! phenylhydrazines relationship: is_tautomer_of CHEBI:57285 ! agaritine zwitterion [Term] id: CHEBI:15337 name: beta-alanopine alt_id: CHEBI:10345 alt_id: CHEBI:12390 alt_id: CHEBI:22824 def: "An amino dicarboxylic acid that has formula C6H11NO4." [] synonym: "2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:] synonym: "beta-Alanopine" EXACT [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "CC(NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-PSPNOWEWCX" RELATED InChIKey [ChEBI:] synonym: "N-(2-carboxyethyl)alanine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1773072 "Beilstein Registry Number" xref: KEGG COMPOUND:C02207 "KEGG COMPOUND" is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:15338 name: alanyl poly(glycerol phosphate)s alt_id: CHEBI:13750 alt_id: CHEBI:22282 alt_id: CHEBI:2541 def: "A poly(glycerol phosphate) compound haing an alanyl group attached to the hydroxy function of the repeating unit." [] synonym: "Alanyl-poly(glycerolphosphate)" RELATED [KEGG COMPOUND:] synonym: "alanyl-poly(glycerolphosphate)" RELATED [UniProt:] synonym: "C6H14NO7P(C3H7O5P)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03999 "KEGG COMPOUND" is_a: CHEBI:15943 ! poly(glycerol phosphate) is_a: CHEBI:36951 ! aminoacyl phosphate [Term] id: CHEBI:15339 name: acceptor alt_id: CHEBI:13699 alt_id: CHEBI:2377 def: "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity." [] synonym: "A" RELATED [KEGG COMPOUND:] synonym: "accepteur" RELATED [ChEBI:] synonym: "Acceptor" EXACT [KEGG COMPOUND:] synonym: "acceptor" EXACT [UniProt:] synonym: "Akzeptor" RELATED [ChEBI:] xref: KEGG COMPOUND:C00028 "KEGG COMPOUND" is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:15341 name: beta-D-glucosiduronic acid alt_id: CHEBI:10404 alt_id: CHEBI:13701 alt_id: CHEBI:22803 synonym: "acceptor beta-D-glucuronoside" RELATED [UniProt:] synonym: "Acceptor beta-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-glucosiduronic acids" RELATED [ChEBI:] synonym: "beta-D-Glucuronide" RELATED [KEGG COMPOUND:] synonym: "beta-D-Glucuronoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-glucuronosides" RELATED [ChEBI:] synonym: "C6H9O7R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glucuronide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03033 "KEGG COMPOUND" is_a: CHEBI:24302 ! glucosiduronic acid [Term] id: CHEBI:15342 name: acenaphthene-1,2-dione alt_id: CHEBI:13702 alt_id: CHEBI:22155 alt_id: CHEBI:2381 alt_id: CHEBI:40798 alt_id: CHEBI:503250 def: "The 1,2-diketo derivative of acenaphthene." [] synonym: "1,2-acenaphthenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,2-acenaphthenequinone" RELATED [ChemIDplus:] synonym: "1,2-acenaphthylenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Diketoacenaphthene" RELATED [KEGG COMPOUND:] synonym: "acenaphthene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Acenaphthenequinone" RELATED [KEGG COMPOUND:] synonym: "ACENAPHTHENEQUINONE" RELATED [PDBeChem:] synonym: "acenaphthodione" RELATED [ChEBI:] synonym: "Acenaphthoquinone" RELATED [KEGG COMPOUND:] synonym: "acenaphthylene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "acenaphthylene-1,2-quinone" RELATED [IUPAC:] synonym: "acenaphthylenedione" RELATED [ChEBI:] synonym: "Aq" RELATED [ChEBI:] synonym: "C12H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "diketoacenaphthene" RELATED [ChEBI:] synonym: "InChI=1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFPRJLBZLPBTPZ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "O=c1c2cccc3cccc(c23)c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:879172 "Beilstein Registry Number" xref: ChemIDplus:82-86-0 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:143091 "Gmelin Registry Number" xref: KEGG COMPOUND:82-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C02807 "KEGG COMPOUND" xref: NIST Chemistry WebBook:82-86-0 "CAS Registry Number" xref: PDB:1OAX "PDB" xref: PDBeChem:ANQ "PDBeChem" is_a: CHEBI:36141 ! quinone relationship: has_parent_hydride CHEBI:22154 ! acenaphthene relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:15343 name: acetaldehyde alt_id: CHEBI:13703 alt_id: CHEBI:22158 alt_id: CHEBI:2383 alt_id: CHEBI:385804 alt_id: CHEBI:40533 def: "An aldehyde that has formula C2H4O." [] synonym: "[H]C(C)=O" RELATED SMILES [ChEBI:] synonym: "Acetaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "ACETALDEHYDE" EXACT [PDBeChem:] synonym: "acetaldehydes" RELATED [ChEBI:] synonym: "acetic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Azetaldehyd" RELATED [ChEBI:] synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethanal" RELATED [KEGG COMPOUND:] synonym: "ethyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H4O/c1-2-3/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IKHGUXGNUITLKF-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:505984 "Beilstein Registry Number" xref: ChemIDplus:75-07-0 "CAS Registry Number" xref: Gmelin:779 "Gmelin Registry Number" xref: KEGG COMPOUND:75-07-0 "CAS Registry Number" xref: KEGG COMPOUND:C00084 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-07-0 "CAS Registry Number" xref: PDBeChem:ACU "PDBeChem" xref: UM-BBD:c0160 "UM-BBD compID" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:15344 name: acetoacetic acid alt_id: CHEBI:22172 alt_id: CHEBI:2391 alt_id: CHEBI:40507 def: "A 3-oxo monocarboxylic acid that has formula C4H6O3." [] synonym: "3-Oxobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetoacetic acid" EXACT [KEGG COMPOUND:] synonym: "beta-Ketobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDJHALXBUFZDSR-BRMMOCHJCT" RELATED InChIKey [ChEBI:] xref: Beilstein:1747690 "Beilstein Registry Number" xref: ChEBI:c0069 "UM-BBD compID" xref: KEGG COMPOUND:541-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C00164 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060003 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:13705 ! acetoacetate [Term] id: CHEBI:15345 name: acetoacetyl-CoA alt_id: CHEBI:11756 alt_id: CHEBI:13706 alt_id: CHEBI:22173 alt_id: CHEBI:2392 alt_id: CHEBI:41333 def: "A 3-oxoacyl-CoA having acetoacetyl as the S-oxoacyl group" [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Acetoacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Acetoacetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Acetoacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFDKHTZOUZBOS-OPXWKKDTDE" RELATED InChIKey [ChEBI:] xref: ChEBI:c0229 "UM-BBD compID" xref: ChemIDplus:1420-36-6 "CAS Registry Number" xref: KEGG COMPOUND:1420-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C00332 "KEGG COMPOUND" is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:15344 ! acetoacetic acid relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: is_conjugate_acid_of CHEBI:57286 ! acetoacetyl-CoA(4-) [Term] id: CHEBI:15346 name: coenzyme A alt_id: CHEBI:13294 alt_id: CHEBI:13295 alt_id: CHEBI:13298 alt_id: CHEBI:156115 alt_id: CHEBI:23355 alt_id: CHEBI:3771 alt_id: CHEBI:41597 alt_id: CHEBI:41631 def: "A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It is a universal carrier of acyl groups, notable for its role in the synthesis and oxidation of fatty acids and the oxidation of pyruvate in the citric (tricarboxylic) acid cycle." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-phosphoadenosine-(5')diphospho(4')pantatheine" RELATED [ChEBI:] synonym: "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate" RELATED [ChEBI:] synonym: "C21H36N7O16P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "CoA" RELATED [KEGG COMPOUND:] synonym: "CoA-SH" RELATED [KEGG COMPOUND:] synonym: "CoASH" RELATED [ChEBI:] synonym: "Coenzym A" RELATED [ChEBI:] synonym: "COENZYME A" EXACT [PDBeChem:] synonym: "Coenzyme A" EXACT [KEGG COMPOUND:] synonym: "HSCoA" RELATED [ChEBI:] synonym: "InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,33-34,36,38H,22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJOEKWQDUBAIZ-AUAMJRQIDD" RELATED InChIKey [ChEBI:] synonym: "Koenzym A" RELATED [ChEBI:] xref: Beilstein:77809 "Beilstein Registry Number" xref: ChEMBL:7310833 "PubMed citation" xref: ChemIDplus:85-61-0 "CAS Registry Number" xref: KEGG COMPOUND:85-61-0 "CAS Registry Number" xref: KEGG COMPOUND:C00010 "KEGG COMPOUND" xref: PDBeChem:COA "PDBeChem" xref: PDBeChem:COZ "PDBeChem" is_a: CHEBI:37240 ! adenosine 3',5'-bisphosphate relationship: has_functional_parent CHEBI:16761 ! ADP relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_acid_of CHEBI:57287 ! coenzyme A(4-) [Term] id: CHEBI:15347 name: acetone alt_id: CHEBI:113398 alt_id: CHEBI:13708 alt_id: CHEBI:22182 alt_id: CHEBI:2398 alt_id: CHEBI:40571 def: "A methyl ketone that has formula C3H6O." [] synonym: "2-Propanone" RELATED [KEGG COMPOUND:] synonym: "Aceton" RELATED [ChemIDplus:] synonym: "acetone" EXACT [ChEBI:] synonym: "ACETONE" EXACT [PDBeChem:] synonym: "Acetone" EXACT [KEGG COMPOUND:] synonym: "Azeton" RELATED [ChEBI:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=O" RELATED SMILES [ChEBI:] synonym: "Dimethyl ketone" RELATED [KEGG COMPOUND:] synonym: "dimethylcetone" RELATED [ChEBI:] synonym: "Dimethylketon" RELATED [ChEBI:] synonym: "InChI=1/C3H6O/c1-3(2)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CSCPPACGZOOCGX-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "methyl ketone" RELATED [ChemIDplus:] synonym: "propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Propanon" RELATED [ChEBI:] synonym: "propanone" RELATED [ChemIDplus:] xref: Beilstein:635680 "Beilstein Registry Number" xref: ChemIDplus:67-64-1 "CAS Registry Number" xref: Gmelin:1466 "Gmelin Registry Number" xref: KEGG COMPOUND:67-64-1 "CAS Registry Number" xref: KEGG COMPOUND:C00207 "KEGG COMPOUND" xref: NIST Chemistry WebBook:67-64-1 "CAS Registry Number" xref: PDBeChem:ACN "PDBeChem" xref: UM-BBD:c0556 "UM-BBD compID" is_a: CHEBI:26292 ! propanone is_a: CHEBI:51867 ! methyl ketone relationship: has_role CHEBI:48358 ! polar aprotic solvent [Term] id: CHEBI:15348 name: 2-hydroxy-2-methylpropanenitrile alt_id: CHEBI:11581 alt_id: CHEBI:11597 alt_id: CHEBI:13709 alt_id: CHEBI:22184 alt_id: CHEBI:2399 alt_id: CHEBI:41622 def: "A cyanohydrin that has formula C4H7NO." [] synonym: "2-hydroxy-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-2-methylpropanenitrile" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxyisobutyronitrile" RELATED [KEGG COMPOUND:] synonym: "2-Methyllactonitrile" RELATED [KEGG COMPOUND:] synonym: "Acetone cyanhydrin" RELATED [KEGG COMPOUND:] synonym: "Acetone cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "acetone-cyanohydrin" RELATED [ChEBI:] synonym: "alpha-Hydroxyisobutyronitrile" RELATED [KEGG COMPOUND:] synonym: "C4H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MWFMGBPGAXYFAR-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:75-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C02659 "KEGG COMPOUND" is_a: CHEBI:23437 ! cyanohydrin [Term] id: CHEBI:15349 name: acetone oxime alt_id: CHEBI:13710 alt_id: CHEBI:22183 alt_id: CHEBI:2400 def: "A ketoxime that has formula C3H7NO." [] synonym: "Acetone oxime" EXACT [KEGG COMPOUND:] synonym: "Acetoxime" RELATED [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PXAJQJMDEXJWFB-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "propan-2-one oxime" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:127-06-0 "CAS Registry Number" xref: KEGG COMPOUND:C01995 "KEGG COMPOUND" is_a: CHEBI:24983 ! ketoxime [Term] id: CHEBI:15350 name: acetyl dihydrogen phosphate alt_id: CHEBI:2407 alt_id: CHEBI:46262 def: "An acyl phosphate that has formula C2H5O5P." [] synonym: "(acetyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acetic acid, monoanhydride with phosphoric acid" RELATED [ChemIDplus:] synonym: "acetic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl dihydrogen phosphate" EXACT [IUPAC:] synonym: "Acetyl phosphate" RELATED [KEGG COMPOUND:] synonym: "ACETYLPHOSPHATE" RELATED [PDBeChem:] synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=LIPOUNRJVLNBCD-NUMVZRSTCM" RELATED InChIKey [ChEBI:] synonym: "monoacetyl phosphate" RELATED [IUPAC:] xref: Beilstein:1764251 "Beilstein Registry Number" xref: ChemIDplus:590-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C00227 "KEGG COMPOUND" xref: PDBeChem:UVW "PDBeChem" is_a: CHEBI:16826 ! acyl phosphate relationship: is_conjugate_acid_of CHEBI:13711 ! acetyl phosphate(1-) [Term] id: CHEBI:15351 name: acetyl-CoA alt_id: CHEBI:13712 alt_id: CHEBI:22192 alt_id: CHEBI:2408 alt_id: CHEBI:40470 def: "The S-acetyl derivative of coenzyme A. Plays key role in metabolism, as in the transfer of both carbon atoms from the acetyl group to the the citric acid cycle for use in oxidative energy production. Important component in the biogenic synthesis of the neurotransmitter acetylcholine." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ac-CoA" RELATED [ChEBI:] synonym: "AcCoA" RELATED [ChEBI:] synonym: "Acetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Acetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "acetyl-S-CoA" RELATED [ChEBI:] synonym: "C23H38N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1/f/h25-26,36-37,39,41H,24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSLZBFCDCINBPY-XZFIVJFQDF" RELATED InChIKey [ChEBI:] synonym: "S-acetylcoenzyme A" RELATED [ChEBI:] xref: ChEBI:c0031 "UM-BBD compID" xref: KEGG COMPOUND:72-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C00024 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:57288 ! acetyl-CoA(4-) [Term] id: CHEBI:15352 name: 1-O-acetyl-beta-maltose alt_id: CHEBI:22196 synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "1-O-acetyl-beta-maltose" EXACT [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBQSGZSHVKFNMZ-FDVDPPCYBZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:13714 ! 1-O-acetylmaltose relationship: has_functional_parent CHEBI:18147 ! beta-maltose [Term] id: CHEBI:15353 name: blasticidin S alt_id: CHEBI:13917 alt_id: CHEBI:22904 alt_id: CHEBI:3137 alt_id: CHEBI:582922 def: "A blasticidin that has formula C17H26N8O5." [] synonym: "(2S,3S,6R)-3-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[[3-amino-5-[(aminoiminomethyl)methylamino]-1-oxopentyl]amino]1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3.4-tetradeoxy-beta-D-erythro-hex-2-enpyranuronic acid" RELATED [ChEBI:] synonym: "Blasticidin S" EXACT [KEGG COMPOUND:] synonym: "C17H26N8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9?,10-,13+,14-/m0/s1/f/h20,22,27H,19,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXNPLSGKWMLZPZ-JEARSSAZDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2079-00-7 "CAS Registry Number" xref: KEGG COMPOUND:C02010 "KEGG COMPOUND" is_a: CHEBI:22905 ! blasticidin relationship: has_role CHEBI:24127 ! fungicide relationship: is_conjugate_base_of CHEBI:57289 ! blasticidin S(1+) [Term] id: CHEBI:15354 name: choline alt_id: CHEBI:13985 alt_id: CHEBI:183143 alt_id: CHEBI:23212 alt_id: CHEBI:3665 alt_id: CHEBI:41524 def: "A hydroxy quaternary saturated amine." [] synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilineurine" RELATED [KEGG COMPOUND:] synonym: "C5H14NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCO" RELATED SMILES [ChEBI:] synonym: "Choline" EXACT [KEGG COMPOUND:] synonym: "CHOLINE ION" RELATED [PDBeChem:] synonym: "InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEYIOHPDSNJKLS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethylethanol-ammonium" RELATED [ChEBI:] synonym: "N-trimethylethanolamine" RELATED [ChEBI:] synonym: "trimethylethanolamine" RELATED [ChEBI:] xref: Beilstein:1736748 "Beilstein Registry Number" xref: ChemIDplus:62-49-7 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:6420466 "PubMed citation" xref: Gmelin:324597 "Gmelin Registry Number" xref: KEGG COMPOUND:62-49-7 "CAS Registry Number" xref: KEGG COMPOUND:C00114 "KEGG COMPOUND" xref: PDBeChem:CHT "PDBeChem" is_a: CHEBI:23217 ! cholines [Term] id: CHEBI:15355 name: acetylcholine alt_id: CHEBI:12686 alt_id: CHEBI:127812 alt_id: CHEBI:13715 alt_id: CHEBI:22197 alt_id: CHEBI:2416 alt_id: CHEBI:40559 def: "Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter." [] synonym: "2-acetyloxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "ACETYLCHOLINE" EXACT [PDBeChem:] synonym: "Acetylcholine" EXACT [KEGG COMPOUND:] synonym: "ACh" RELATED [ChemIDplus:] synonym: "Azetylcholin" RELATED [ChEBI:] synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "choline acetate" RELATED [ChemIDplus:] synonym: "InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIPILFWXSMYKGL-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O-Acetylcholine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:1764436 "Beilstein Registry Number" xref: ChemIDplus:51-84-3 "CAS Registry Number" xref: Gmelin:326108 "Gmelin Registry Number" xref: KEGG COMPOUND:51-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C01996 "KEGG COMPOUND" xref: PDBeChem:ACH "PDBeChem" is_a: CHEBI:35287 ! acylcholine is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:25512 ! neurotransmitter [Term] id: CHEBI:15356 name: cysteine alt_id: CHEBI:14061 alt_id: CHEBI:184643 alt_id: CHEBI:23508 alt_id: CHEBI:4050 def: "A sulfur-containing amino acid that has formula C3H7NO2S." [] synonym: "2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "2-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "cisteina" RELATED [ChEBI:] synonym: "Cystein" RELATED [ChEBI:] synonym: "cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteine" EXACT [ChEBI:] synonym: "Cysteine" EXACT [KEGG COMPOUND:] synonym: "Hcys" RELATED [IUPAC:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-JSWHHWTPCJ" RELATED InChIKey [ChEBI:] synonym: "NC(CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Zystein" RELATED [ChEBI:] xref: Beilstein:1721406 "Beilstein Registry Number" xref: ChemIDplus:3374-22-9 "CAS Registry Number" xref: Gmelin:2933 "Gmelin Registry Number" xref: KEGG COMPOUND:C00736 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3374-22-9 "CAS Registry Number" is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50326 ! sulfanylmethyl group relationship: is_conjugate_acid_of CHEBI:32456 ! cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32458 ! cysteinium relationship: is_tautomer_of CHEBI:35237 ! cysteine zwitterion [Term] id: CHEBI:15357 name: acetylenedicarboxylate(2-) alt_id: CHEBI:13716 alt_id: CHEBI:19487 def: "A dicarboxylate that has formula C4O4." [] synonym: "2-butynedioate" RELATED [ChEBI:] synonym: "[O-]C(=O)C#CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "but-2-ynedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2/fC4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIVTFGABIZHHX-XWJFBCFBCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3662972 "Beilstein Registry Number" xref: ChEBI:C03248 "KEGG COMPOUND" xref: Gmelin:325291 "Gmelin Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:30782 ! acetylenedicarboxylate(1-) [Term] id: CHEBI:15358 name: histone alt_id: CHEBI:14402 alt_id: CHEBI:5734 synonym: "[histone]" RELATED [UniProt:] synonym: "Histone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:37244-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C01429 "KEGG COMPOUND" is_a: CHEBI:36080 ! protein [Term] id: CHEBI:15360 name: acetylpyruvate alt_id: CHEBI:13718 alt_id: CHEBI:22202 def: "A 2-oxo monocarboxylic acid anion that has formula C5H5O4." [] synonym: "2,4-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1/fC5H5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNRQTHVKJQUDDF-JYGZWSLCCB" RELATED InChIKey [ChEBI:] xref: ChEBI:c0158 "UM-BBD compID" xref: ChEBI:C02132 "KEGG COMPOUND" xref: UM-BBD:5699-58-1 "CAS Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:2424 ! acetylpyruvic acid [Term] id: CHEBI:15361 name: pyruvate alt_id: CHEBI:14987 alt_id: CHEBI:26462 alt_id: CHEBI:537642 def: "A 2-oxo monocarboxylic acid anion that has formula C3H3O3." [] synonym: "2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopropanoate" RELATED [ChEBI:] synonym: "2-oxopropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C3H3O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1/fC3H3O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCTONWCANYUPML-MAWCHIHOCN" RELATED InChIKey [ChEBI:] xref: Beilstein:3587721 "Beilstein Registry Number" xref: ChEBI:C00022 "KEGG COMPOUND" xref: ChEBI:c0159 "UM-BBD compID" xref: ChemIDplus:57-60-3 "CAS Registry Number" xref: Gmelin:2502 "Gmelin Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:15362 name: hydroxyacetone phosphate alt_id: CHEBI:14418 alt_id: CHEBI:24667 alt_id: CHEBI:5797 def: "An oxoalkyl phosphate that has formula C3H7O5P." [] synonym: "2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetol phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Hydroxyacetone phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUDNQQJOVFPCTF-JYEHRPOACN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03505 "KEGG COMPOUND" is_a: CHEBI:36948 ! oxoalkyl phosphate relationship: has_functional_parent CHEBI:27957 ! hydroxyacetone relationship: is_conjugate_acid_of CHEBI:57290 ! hydroxyacetone phosphate(2-) [Term] id: CHEBI:15363 name: N-acetylindoxyl alt_id: CHEBI:12468 alt_id: CHEBI:21612 alt_id: CHEBI:7205 def: "A monocarboxylic hidden amide that has formula C10H9NO2." [] synonym: "1-(3-hydroxy-1H-indol-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-acetyl-1H-indol-3-ol" RELATED [ChEBI:] synonym: "Acetylindoxyl" RELATED [KEGG COMPOUND:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)n1cc(O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNJXIAOPPYUVAX-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "N-acetylindoxyl" EXACT [ChEBI:] synonym: "N-Acetylindoxyl" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02298 "KEGG COMPOUND" is_a: CHEBI:24702 ! hydroxyindole is_a: CHEBI:36590 ! monocarboxylic hidden amide [Term] id: CHEBI:15364 name: propynoate alt_id: CHEBI:14908 alt_id: CHEBI:26312 def: "A monocarboxylic acid anion that has formula C3HO2." [] synonym: "[O-]C(=O)C#C" RELATED SMILES [ChEBI:] synonym: "acetylenecarboxylate" RELATED [ChEBI:] synonym: "Acetylenemonocarboxylate" RELATED [KEGG COMPOUND:] synonym: "C3HO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1/fC3HO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UORVCLMRJXCDCP-XRLSSLCECH" RELATED InChIKey [ChEBI:] synonym: "prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "propiolate" RELATED [ChEBI:] xref: Beilstein:3903650 "Beilstein Registry Number" xref: ChEBI:C00804 "KEGG COMPOUND" xref: Gmelin:323514 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:33199 ! propynoic acid [Term] id: CHEBI:15365 name: acetylsalicylic acid alt_id: CHEBI:101280 alt_id: CHEBI:22188 alt_id: CHEBI:22203 alt_id: CHEBI:2890 alt_id: CHEBI:40705 def: "Benzoic acid carrying an acetoxy group at the 2-position." [] synonym: "2-(acetyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(ACETYLOXY)BENZOIC ACID" RELATED [PDBeChem:] synonym: "2-Acetoxybenzenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-acetoxybenzoic acid" RELATED [ChemIDplus:] synonym: "Acetylsalicylate" RELATED [KEGG COMPOUND:] synonym: "Acetylsalicylic acid" EXACT [KEGG COMPOUND:] synonym: "Acetylsalicylsaeure" RELATED [ChemIDplus:] synonym: "acide 2-(acetyloxy)benzoique" RELATED [IUPAC:] synonym: "acide acetylsalicylique" RELATED INN [ChemIDplus:] synonym: "acido acetilsalicilico" RELATED INN [NIST Chemistry WebBook:] synonym: "acidum acetylsalicylicum" RELATED INN [NIST Chemistry WebBook:] synonym: "ASA" RELATED [ChemIDplus:] synonym: "Aspirin" RELATED [KEGG COMPOUND:] synonym: "Azetylsalizylsaeure" RELATED [ChEBI:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Oc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "Easprin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BSYNRYMUTXBXSQ-WXRBYKJCCW" RELATED InChIKey [ChEBI:] synonym: "o-acetoxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "O-acetylsalicylic acid" RELATED [ChemIDplus:] synonym: "o-carboxyphenyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "salicylic acid acetate" RELATED [ChemIDplus:] xref: Beilstein:779271 "Beilstein Registry Number" xref: ChemIDplus:50-78-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00945 "DrugBank" xref: Gmelin:218864 "Gmelin Registry Number" xref: KEGG COMPOUND:50-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C01405 "KEGG COMPOUND" xref: KEGG DRUG:D00109 "KEGG DRUG" xref: NIST Chemistry WebBook:50-78-2 "CAS Registry Number" xref: PDBeChem:AIN "PDBeChem" is_a: CHEBI:22723 ! benzoic acids relationship: has_functional_parent CHEBI:16914 ! salicylic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: is_conjugate_acid_of CHEBI:13719 ! acetylsalicylate [Term] id: CHEBI:15366 name: acetic acid alt_id: CHEBI:113342 alt_id: CHEBI:22169 alt_id: CHEBI:2387 alt_id: CHEBI:40486 def: "A simple carboxylic acid containing two carbons; the active ingredient in vinegar. Unlike longer-chain carboxylic acids (the fatty acids), acetic acid does not occur in natural triglycerides. Reported to suppress accumulation of body fat and liver lipids in mice." [] synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetic acid" EXACT [KEGG COMPOUND:] synonym: "ACETIC ACID" EXACT [PDBeChem:] synonym: "acide acetique" RELATED [ChemIDplus:] synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-COOH" RELATED [IUPAC:] synonym: "Essigsaeure" RELATED [ChEBI:] synonym: "Ethanoic acid" RELATED [KEGG COMPOUND:] synonym: "ethoic acid" RELATED [ChEBI:] synonym: "Ethylic acid" RELATED [ChemIDplus:] synonym: "HOAc" RELATED [ChEBI:] synonym: "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=QTBSBXVTEAMEQO-TULZNQERCK" RELATED InChIKey [ChEBI:] synonym: "Methanecarboxylic acid" RELATED [ChemIDplus:] xref: Beilstein:506007 "Beilstein Registry Number" xref: ChemIDplus:64-19-7 "CAS Registry Number" xref: CiteXplore:19469536 "PubMed citation" xref: Gmelin:1380 "Gmelin Registry Number" xref: KEGG COMPOUND:64-19-7 "CAS Registry Number" xref: KEGG COMPOUND:C00033 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:64-19-7 "CAS Registry Number" xref: PDBeChem:ACY "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:30089 ! acetate [Term] id: CHEBI:15367 name: all-trans-retinoic acid alt_id: CHEBI:102208 alt_id: CHEBI:45376 alt_id: CHEBI:8815 def: "A retinoic acid that has formula C20H28O2." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)" RELATED [KEGG COMPOUND:] synonym: "Acide retinoique (French) (DSL)" RELATED [KEGG COMPOUND:] synonym: "AGN 100335" RELATED [KEGG COMPOUND:] synonym: "all-(E)-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "all-trans-beta-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinoic acid" EXACT [KEGG COMPOUND:] synonym: "all-trans-Tretinoin" RELATED [KEGG COMPOUND:] synonym: "all-trans-Vitamin A acid" RELATED [KEGG COMPOUND:] synonym: "all-trans-Vitamin A1 acid" RELATED [KEGG COMPOUND:] synonym: "beta-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-FWNNKZREDV" RELATED InChIKey [ChEBI:] synonym: "Renova" RELATED BRAND_NAME [DrugBank:] synonym: "Retin-A" RELATED BRAND_NAME [DrugBank:] synonym: "Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "RETINOIC ACID" RELATED [PDBeChem:] synonym: "Retisol-A" RELATED BRAND_NAME [DrugBank:] synonym: "Ro 1-5488" RELATED [KEGG COMPOUND:] synonym: "Stieva-A" RELATED BRAND_NAME [DrugBank:] synonym: "trans-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "Tretin M" RELATED [KEGG COMPOUND:] synonym: "tretinoin" RELATED [ChemIDplus:] synonym: "Tretinoine (French) (EINECS)" RELATED [KEGG COMPOUND:] synonym: "Vesanoid" RELATED BRAND_NAME [DrugBank:] synonym: "Vitamin A acid" RELATED [KEGG COMPOUND:] xref: Beilstein:2057223 "Beilstein Registry Number" xref: ChemIDplus:302-79-4 "CAS Registry Number" xref: DrugBank:DB00755 "DrugBank" xref: KEGG COMPOUND:302-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C00777 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01090019 "LIPID MAPS instance" xref: PDBeChem:REA "PDBeChem" is_a: CHEBI:26536 ! retinoic acid relationship: is_conjugate_acid_of CHEBI:35291 ! all-trans-retinoate [Term] id: CHEBI:15368 name: acrolein alt_id: CHEBI:135895 alt_id: CHEBI:13720 alt_id: CHEBI:22214 alt_id: CHEBI:2434 def: "An enal that has formula C3H4O." [] synonym: "[H]C(=C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "Acrolein" EXACT [KEGG COMPOUND:] synonym: "acrylaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrylaldehyde" RELATED [KEGG COMPOUND:] synonym: "Acrylic aldehyde" RELATED [KEGG COMPOUND:] synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGINCPLSRVDWNT-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Propenal" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:107-02-8 "CAS Registry Number" xref: KEGG COMPOUND:C01471 "KEGG COMPOUND" is_a: CHEBI:51688 ! enal [Term] id: CHEBI:15369 name: actinomycin alt_id: CHEBI:13723 alt_id: CHEBI:22220 alt_id: CHEBI:2445 def: "A large group of antibiotics isolated from various species of Streptomyces and characterised by having a substituted phenoxazine ring linked to two cyclic heterodetic peptides." [] synonym: "actinomycin" EXACT [UniProt:] synonym: "Actinomycin" EXACT [KEGG COMPOUND:] synonym: "actinomycins" RELATED [ChEBI:] xref: ChemIDplus:1402-38-6 "CAS Registry Number" xref: KEGG COMPOUND:1402-38-6 "CAS Registry Number" xref: KEGG COMPOUND:C01775 "KEGG COMPOUND" is_a: CHEBI:23239 ! chromopeptide [Term] id: CHEBI:15370 name: actinomycinic monolactone alt_id: CHEBI:13724 alt_id: CHEBI:22219 alt_id: CHEBI:2447 is_a: CHEBI:15369 ! actinomycin [Term] id: CHEBI:15371 name: 3-oxopristanoyl-CoA alt_id: CHEBI:10739 alt_id: CHEBI:1650 alt_id: CHEBI:20179 def: "A 3-oxoacyl-CoA having 3-oxopristanoyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxopristanoyl-CoA" EXACT [ChEBI:] synonym: "3-Oxopristanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C40H70N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1/f/h42-43,54-55,57,59H,41H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NQFYRDGBRBDQQG-FNRHPHMTDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07297 "KEGG COMPOUND" is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57291 ! 3-oxopristanoyl-CoA(4-) [Term] id: CHEBI:15372 name: 5,6,7,8-tetrahydrobiopterin alt_id: CHEBI:12074 alt_id: CHEBI:15219 alt_id: CHEBI:26902 alt_id: CHEBI:43063 alt_id: CHEBI:9480 def: "A biopterin that has formula C9H15N5O3." [] synonym: "2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone" RELATED [KEGG COMPOUND:] synonym: "2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8-Tetrahydrobiopterin" EXACT [KEGG COMPOUND:] synonym: "5,6,7,8-TETRAHYDROBIOPTERIN" EXACT [PDBeChem:] synonym: "BH4" RELATED [ChemIDplus:] synonym: "BH4" RELATED [ChEBI:] synonym: "C9H15N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKQXYHWGSIFBK-JFOIYUNLCJ" RELATED InChIKey [ChEBI:] synonym: "Tetrahydrobiopterin" RELATED [KEGG COMPOUND:] xref: Beilstein:544742 "Beilstein Registry Number" xref: ChemIDplus:17528-72-2 "CAS Registry Number" xref: KEGG COMPOUND:17528-72-2 "CAS Registry Number" xref: KEGG COMPOUND:C00272 "KEGG COMPOUND" xref: PDBeChem:H4B "PDBeChem" is_a: CHEBI:22881 ! biopterins is_a: CHEBI:30436 ! tetrahydropterin relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:15373 name: biopterin alt_id: CHEBI:13904 alt_id: CHEBI:22880 alt_id: CHEBI:3107 def: "A member of the biopterins that has formula C9H11N5O3." [] synonym: "2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" RELATED [KEGG COMPOUND:] synonym: "2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" RELATED [ChEBI:] synonym: "2-amino-6-(1,2-dihydroxypropyl)pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Biopterin" EXACT [KEGG COMPOUND:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/f/h14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LHQIJBMDNUYRAM-HNHMDCDKCL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06313 "KEGG COMPOUND" is_a: CHEBI:22881 ! biopterins relationship: has_role CHEBI:23354 ! coenzyme [Term] id: CHEBI:15374 name: 4a-hydroxytetrahydrobiopterin alt_id: CHEBI:10740 alt_id: CHEBI:12053 synonym: "2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N5O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/f/h11H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KJKIEFUPAPPGBC-XGEAKUCACU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70110-58-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:15372 ! 5,6,7,8-tetrahydrobiopterin [Term] id: CHEBI:15375 name: 7,8-dihydrobiopterin alt_id: CHEBI:12244 alt_id: CHEBI:14144 alt_id: CHEBI:20767 alt_id: CHEBI:2250 alt_id: CHEBI:4555 def: "A biopterin that has formula C9H13N5O3." [] synonym: "2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydrobiopterin" EXACT [KEGG COMPOUND:] synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1/f/h11,13H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FEMXZDUTFRTWPE-BFVGVXRQDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02953 "KEGG COMPOUND" is_a: CHEBI:22881 ! biopterins is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:15376 name: (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) alt_id: CHEBI:10741 alt_id: CHEBI:20554 alt_id: CHEBI:27028 def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that has formula C8H5O7." [] synonym: "(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1-,5-2+/fC8H5O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-KEGZKOTRDE" RELATED InChIKey [ChEBI:] synonym: "O\\C(=C\\C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "trans,cis-5-carboxylatomethyl-2-hydroxymuconate" RELATED [UM-BBD:] xref: UM-BBD:c0306 "UM-BBD compID" is_a: CHEBI:12113 ! 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) relationship: is_conjugate_base_of CHEBI:2040 ! (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid [Term] id: CHEBI:15377 name: water alt_id: CHEBI:10743 alt_id: CHEBI:13352 alt_id: CHEBI:27313 alt_id: CHEBI:42043 alt_id: CHEBI:42857 alt_id: CHEBI:43228 alt_id: CHEBI:44292 alt_id: CHEBI:44701 alt_id: CHEBI:44819 alt_id: CHEBI:5585 def: "An inorganic hydroxy compound that has formula H2O." [] synonym: "[H]O[H]" RELATED SMILES [ChEBI:] synonym: "[OH2]" RELATED [IUPAC:] synonym: "acqua" RELATED [ChEBI:] synonym: "agua" RELATED [ChEBI:] synonym: "aqua" RELATED [ChEBI:] synonym: "BOUND WATER" RELATED [PDBeChem:] synonym: "dihydridooxygen" RELATED [IUPAC:] synonym: "dihydrogen oxide" RELATED [IUPAC:] synonym: "eau" RELATED [ChEBI:] synonym: "H2O" RELATED [KEGG COMPOUND:] synonym: "H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "HOH" RELATED [ChEBI:] synonym: "hydrogen hydroxide" RELATED [ChEBI:] synonym: "InChI=1/H2O/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "oxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "Wasser" RELATED [ChEBI:] synonym: "water" EXACT IUPAC_NAME [IUPAC:] synonym: "WATER" EXACT [PDBeChem:] synonym: "Water" EXACT [KEGG COMPOUND:] xref: Beilstein:3587155 "Beilstein Registry Number" xref: ChemIDplus:7732-18-5 "CAS Registry Number" xref: Gmelin:117 "Gmelin Registry Number" xref: KEGG COMPOUND:7732-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C00001 "KEGG COMPOUND" xref: MolBase:1 "MolBase" xref: NIST Chemistry WebBook:7732-18-5 "CAS Registry Number" xref: PDBeChem:HOH "PDBeChem" xref: PDBeChem:MTO "PDBeChem" is_a: CHEBI:33693 ! oxygen hydride is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:52625 ! inorganic hydroxy compound relationship: has_role CHEBI:48360 ! amphiprotic solvent relationship: is_conjugate_acid_of CHEBI:16234 ! hydroxide relationship: is_conjugate_base_of CHEBI:29412 ! oxonium [Term] id: CHEBI:15378 name: hydron alt_id: CHEBI:10744 alt_id: CHEBI:13357 alt_id: CHEBI:5584 def: "The general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." [] synonym: "[H+]" RELATED SMILES [ChEBI:] synonym: "H" RELATED FORMULA [KEGG COMPOUND:] synonym: "H+" RELATED [KEGG COMPOUND:] synonym: "hydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydron" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/p+1/fH/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-XXNIATESCL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00080 "KEGG COMPOUND" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33251 ! monoatomic hydrogen is_a: CHEBI:33252 ! atomic nucleus [Term] id: CHEBI:15379 name: dioxygen alt_id: CHEBI:10745 alt_id: CHEBI:13416 alt_id: CHEBI:23833 alt_id: CHEBI:25366 alt_id: CHEBI:30491 alt_id: CHEBI:44742 alt_id: CHEBI:7860 def: "A homoatomic molecule that has formula O2." [] synonym: "[OO]" RELATED [MolBase:] synonym: "dioxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxygene" RELATED [ChEBI:] synonym: "Disauerstoff" RELATED [ChEBI:] synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "molecular oxygen" RELATED [ChEBI:] synonym: "O2" RELATED [IUPAC:] synonym: "O2" RELATED [KEGG COMPOUND:] synonym: "O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=O" RELATED SMILES [ChEBI:] synonym: "Oxygen" RELATED [KEGG COMPOUND:] synonym: "OXYGEN MOLECULE" RELATED [PDBeChem:] xref: ChemIDplus:7782-44-7 "CAS Registry Number" xref: Gmelin:485 "Gmelin Registry Number" xref: KEGG COMPOUND:7782-44-7 "CAS Registry Number" xref: KEGG COMPOUND:C00007 "KEGG COMPOUND" xref: MolBase:750 "MolBase" xref: NIST Chemistry WebBook:7782-44-7 "CAS Registry Number" xref: PDBeChem:OXY "PDBeChem" is_a: CHEBI:25362 ! homoatomic molecule is_a: CHEBI:33263 ! diatomic oxygen relationship: is_conjugate_base_of CHEBI:29793 ! hydridodioxygen(1+) [Term] id: CHEBI:15380 name: succinyl-CoA alt_id: CHEBI:10746 alt_id: CHEBI:15127 alt_id: CHEBI:26811 alt_id: CHEBI:45541 alt_id: CHEBI:9310 def: "The S-succinoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(hydrogen butanedioate)" RELATED [ChemIDplus:] synonym: "InChI=1/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1/f/h27-28,34,40-41,43,45H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VNOYUJKHFWYWIR-RIHFVUIRDN" RELATED InChIKey [ChEBI:] synonym: "S-(Hydrogen succinyl)coenzyme A" RELATED [ChemIDplus:] synonym: "Succinyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "succinyl-CoA" EXACT [JCBN:] synonym: "Succinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Succinyl-coenzyme A" RELATED [ChemIDplus:] synonym: "SUCCINYL-COENZYME A" RELATED [PDBeChem:] xref: ChEBI:c0344 "UM-BBD compID" xref: ChemIDplus:604-98-8 "CAS Registry Number" xref: KEGG COMPOUND:604-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C00091 "KEGG COMPOUND" xref: PDBeChem:SCA "PDBeChem" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57292 ! succinyl-CoA(5-) [Term] id: CHEBI:15382 name: (4R)-limonene alt_id: CHEBI:10748 alt_id: CHEBI:10749 alt_id: CHEBI:18433 alt_id: CHEBI:27 alt_id: CHEBI:545048 alt_id: CHEBI:584236 def: "A limonene that has formula C10H16." [] synonym: "(+)-(4R)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(+)-(R)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(+)-4-isopropenyl-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "(+)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-1-methyl-4-isopropenylcyclohex-1-ene" RELATED [IUBMB:] synonym: "(4R)-4-isopropenyl-1-methylcyclohexene" RELATED [ChEBI:] synonym: "(R)-(+)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "(R)-1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "(R)-4-isopropenyl-1-methyl-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "(R)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "4betaH-p-mentha-1,8-diene" RELATED [IUPAC:] synonym: "[H][C@]1(CCC(C)=CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(+)-limonene" RELATED [NIST Chemistry WebBook:] synonym: "D-Limonen" RELATED [ChEBI:] synonym: "D-limonene" RELATED [NIST Chemistry WebBook:] synonym: "d-limonene" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMGQYMWWDOXHJM-JTQLQIEIBU" RELATED InChIKey [ChEBI:] xref: Beilstein:2204754 "Beilstein Registry Number" xref: ChEBI:c0685 "UM-BBD compID" xref: ChemIDplus:5989-27-5 "CAS Registry Number" xref: Gmelin:363573 "Gmelin Registry Number" xref: KEGG COMPOUND:5989-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C06099 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090013 "LIPID MAPS instance" xref: NIST Chemistry WebBook:5989-27-5 "CAS Registry Number" is_a: CHEBI:15384 ! limonene relationship: is_enantiomer_of CHEBI:15383 ! (4S)-limonene [Term] id: CHEBI:15383 name: (4S)-limonene alt_id: CHEBI:10765 alt_id: CHEBI:10766 alt_id: CHEBI:10778 alt_id: CHEBI:18468 alt_id: CHEBI:498944 alt_id: CHEBI:97 def: "A limonene that has formula C10H16." [] synonym: "(-)-(4S)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(-)-(S)-limonene" RELATED [IUBMB:] synonym: "(-)-(S)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(-)-(S)-limonene" RELATED [UniProt:] synonym: "(-)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-1-methyl-4-isopropenylcyclohex-1-ene" RELATED [IUBMB:] synonym: "(4S)-4-isopropenyl-1-methylcyclohexene" RELATED [ChEBI:] synonym: "(S)-(-)-p-mentha-1,8-diene" RELATED [NIST Chemistry WebBook:] synonym: "(S)-1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "(S)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "4alphaH-p-mentha-1,8-diene" RELATED [IUPAC:] synonym: "[H][C@@]1(CCC(C)=CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMGQYMWWDOXHJM-SNVBAGLBBI" RELATED InChIKey [ChEBI:] synonym: "L-Limonen" RELATED [ChEBI:] synonym: "L-limonene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2323991 "Beilstein Registry Number" xref: ChemIDplus:5989-54-8 "CAS Registry Number" xref: Gmelin:363574 "Gmelin Registry Number" xref: KEGG COMPOUND:5989-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C00521 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:5989-54-8 "CAS Registry Number" is_a: CHEBI:15384 ! limonene relationship: is_enantiomer_of CHEBI:15382 ! (4R)-limonene [Term] id: CHEBI:15384 name: limonene alt_id: CHEBI:116655 alt_id: CHEBI:14506 alt_id: CHEBI:18466 alt_id: CHEBI:6463 def: "A monoterpene that has formula C10H16." [] synonym: "(+-)-(RS)-limonene" RELATED [IUBMB:] synonym: "(+/-)-limonene" RELATED [ChEBI:] synonym: "1,8-p-menthadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenyl-1-methylcyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cajeputene" RELATED [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "Dipentene" RELATED [KEGG COMPOUND:] synonym: "dl-Limonene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMGQYMWWDOXHJM-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Kautschin" RELATED [KEGG COMPOUND:] synonym: "Limonene" EXACT [KEGG COMPOUND:] synonym: "limonene" EXACT [UniProt:] synonym: "p-mentha-1,8-diene" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0626 "UM-BBD compID" xref: ChemIDplus:138-86-3 "CAS Registry Number" xref: KEGG COMPOUND:138-86-3 "CAS Registry Number" xref: KEGG COMPOUND:7705-14-8 "CAS Registry Number" xref: KEGG COMPOUND:C06078 "KEGG COMPOUND" xref: NIST Chemistry WebBook:138-86-3 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene relationship: has_parent_hydride CHEBI:25826 ! p-menthane [Term] id: CHEBI:15385 name: delta-cadinene alt_id: CHEBI:10750 alt_id: CHEBI:18458 alt_id: CHEBI:545046 alt_id: CHEBI:56 def: "A cadinene that has formula C15H24." [] synonym: "(+)-delta-Cadinene" RELATED [KEGG COMPOUND:] synonym: "(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "cadina-1(10),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-amorphene" RELATED [NIST Chemistry WebBook:] synonym: "delta-cadinene" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCYIEXQVQJBKY-ZFWWWQNUBE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:483-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C06394 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103330001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:483-76-1 "CAS Registry Number" is_a: CHEBI:22976 ! cadinene is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:15386 name: (3S,4R)-3,4-dihydrophenanthrene-3,4-diol alt_id: CHEBI:10751 alt_id: CHEBI:54 def: "A cis-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." [] synonym: "(+)-cis-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-cis-3,4-Dihydrophenanthrene-3,4-diol" RELATED [KEGG COMPOUND:] synonym: "(3S,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-3,4-Dihydroxy-3,4-dihydrophenanthrene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-JSGCOSHPBZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1912842 "Beilstein Registry Number" xref: Beilstein:5264943 "Beilstein Registry Number" xref: KEGG COMPOUND:C04468 "KEGG COMPOUND" is_a: CHEBI:23286 ! cis-3,4-dihydrophenanthrene-3,4-diol relationship: is_enantiomer_of CHEBI:37465 ! (3R,4S)-3,4-dihydrophenanthrene-3,4-diol [Term] id: CHEBI:15387 name: (+)-cis-sabinol alt_id: CHEBI:10752 alt_id: CHEBI:18445 alt_id: CHEBI:55 def: "A sabinol that has formula C10H16O." [] synonym: "(+)-cis-Sabinol" EXACT [KEGG COMPOUND:] synonym: "(+)-cis-sabinol" EXACT [ChEBI:] synonym: "(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFQXBNVOAKNAY-BBBLOLIVBZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:471-16-9 "CAS Registry Number" xref: KEGG COMPOUND:C02213 "KEGG COMPOUND" is_a: CHEBI:26590 ! sabinol relationship: is_enantiomer_of CHEBI:18481 ! (-)-cis-sabinol [Term] id: CHEBI:15388 name: (+)-trans-carveol alt_id: CHEBI:10753 alt_id: CHEBI:59 def: "A carveol that has formula C10H16O." [] synonym: "(+)-trans-Carveol" EXACT [KEGG COMPOUND:] synonym: "(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6R)-trans-Carveol" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CC=C(C)[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-VHSXEESVBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2206717 "Beilstein Registry Number" xref: KEGG COMPOUND:C11409 "KEGG COMPOUND" is_a: CHEBI:23046 ! carveol relationship: is_enantiomer_of CHEBI:15389 ! (-)-trans-carveol [Term] id: CHEBI:15389 name: (-)-trans-carveol alt_id: CHEBI:10769 alt_id: CHEBI:133 alt_id: CHEBI:18497 def: "A carveol that has formula C10H16O." [] synonym: "(-)-(4R,6S)-trans-carveol" RELATED [ChEBI:] synonym: "(-)-trans-Carveol" EXACT [KEGG COMPOUND:] synonym: "(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,6S)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-ZJUUUORDBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2206715 "Beilstein Registry Number" xref: ChEBI:c0628 "UM-BBD compID" xref: ChemIDplus:2102-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C00964 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090005 "LIPID MAPS instance" is_a: CHEBI:23046 ! carveol relationship: is_enantiomer_of CHEBI:15388 ! (+)-trans-carveol [Term] id: CHEBI:15390 name: (+)-bisdechlorogeodin alt_id: CHEBI:10754 alt_id: CHEBI:12 alt_id: CHEBI:18438 def: "A bisdechlorogeodin that has formula C17H14O7." [] synonym: "(+)-Bisdechlorogeodin" EXACT [KEGG COMPOUND:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)[C@@]11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCMPRFCVZKOFIT-KRWDZBQOBS" RELATED InChIKey [ChEBI:] synonym: "methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03036 "KEGG COMPOUND" is_a: CHEBI:22899 ! bisdechlorogeodin relationship: is_enantiomer_of CHEBI:15391 ! (-)-bisdechlorogeodin [Term] id: CHEBI:15391 name: (-)-bisdechlorogeodin alt_id: CHEBI:10772 alt_id: CHEBI:18477 alt_id: CHEBI:82 def: "A bisdechlorogeodin that has formula C17H14O7." [] synonym: "(-)-Bisdechlorogeodin" EXACT [KEGG COMPOUND:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)[C@]11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCMPRFCVZKOFIT-QGZVFWFLBH" RELATED InChIKey [ChEBI:] synonym: "methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03040 "KEGG COMPOUND" is_a: CHEBI:22899 ! bisdechlorogeodin relationship: is_enantiomer_of CHEBI:15390 ! (+)-bisdechlorogeodin [Term] id: CHEBI:15392 name: (1R)-bornane-2,5-dione alt_id: CHEBI:10755 alt_id: CHEBI:13 alt_id: CHEBI:18439 alt_id: CHEBI:19384 def: "A bornane-2,5-dione that has formula C10H14O2." [] synonym: "(+)-Bornane-2,5-dione" RELATED [KEGG COMPOUND:] synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diketocamphane" RELATED [KEGG COMPOUND:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDIUFGIXIGLRSM-WKEGUHRABP" RELATED InChIKey [ChEBI:] xref: Beilstein:3196616 "Beilstein Registry Number" xref: KEGG COMPOUND:C03037 "KEGG COMPOUND" is_a: CHEBI:36775 ! bornane-2,5-dione relationship: is_enantiomer_of CHEBI:36776 ! (1S)-bornane-2,5-dione [Term] id: CHEBI:15393 name: (+)-borneol alt_id: CHEBI:10756 alt_id: CHEBI:14 alt_id: CHEBI:18440 alt_id: CHEBI:545022 alt_id: CHEBI:546349 def: "A borneol that has formula C10H18O." [] synonym: "(+)-Borneol" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,4R)-(+)-Borneol" RELATED [KEGG COMPOUND:] synonym: "(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,4R)-borneol" RELATED [ChemIDplus:] synonym: "(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [ChemIDplus:] synonym: "Borneocamphor" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "D-borneol" RELATED [ChemIDplus:] synonym: "d-borneol" RELATED [ChemIDplus:] synonym: "d-Borneol" RELATED [KEGG COMPOUND:] synonym: "endo-2-Bornanol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGKSKDOIYIVQL-WEDXCCLWBQ" RELATED InChIKey [ChEBI:] synonym: "Sumatra camphor" RELATED [KEGG COMPOUND:] xref: Beilstein:2038056 "Beilstein Registry Number" xref: ChemIDplus:464-43-7 "CAS Registry Number" xref: KEGG COMPOUND:464-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C01765 "KEGG COMPOUND" is_a: CHEBI:28093 ! borneol relationship: is_enantiomer_of CHEBI:15394 ! (-)-borneol [Term] id: CHEBI:15394 name: (-)-borneol alt_id: CHEBI:10773 alt_id: CHEBI:18478 alt_id: CHEBI:83 def: "A borneol that has formula C10H18O." [] synonym: "(-)-Borneol" EXACT [KEGG COMPOUND:] synonym: "(1S,2R,4S)-(-)-borneol" RELATED [NIST Chemistry WebBook:] synonym: "(1S,2R,4S)-(-)-Borneol" RELATED [KEGG COMPOUND:] synonym: "(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGKSKDOIYIVQL-QXFUBDJGBS" RELATED InChIKey [ChEBI:] synonym: "L-borneol" RELATED [NIST Chemistry WebBook:] synonym: "l-borneol" RELATED [ChemIDplus:] synonym: "L-Borneol" RELATED [KEGG COMPOUND:] xref: Beilstein:2038053 "Beilstein Registry Number" xref: Beilstein:3587558 "Beilstein Registry Number" xref: ChemIDplus:464-45-9 "CAS Registry Number" xref: KEGG COMPOUND:464-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C01766 "KEGG COMPOUND" xref: NIST Chemistry WebBook:464-45-9 "CAS Registry Number" is_a: CHEBI:28093 ! borneol relationship: is_enantiomer_of CHEBI:15393 ! (+)-borneol [Term] id: CHEBI:15395 name: (+)-bornyl diphosphate alt_id: CHEBI:10757 alt_id: CHEBI:15 alt_id: CHEBI:18441 alt_id: CHEBI:41266 def: "A monoterpenyl phosphate consisting of (+)-bornane having a diphosphate group at the 2-position." [] synonym: "(+)-bornyl diphosphate" EXACT [UniProt:] synonym: "(+)-Bornyl-diphosphate" RELATED [KEGG COMPOUND:] synonym: "(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC2CCC1(C)C2(C)C)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7?,8-,10?/m0/s1/f/h11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZPAJODTZAAANV-SAPAIZJBDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03190 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102120009 "LIPID MAPS instance" is_a: CHEBI:22912 ! bornane monoterpenoid is_a: CHEBI:25412 ! monoterpenyl phosphate relationship: is_conjugate_acid_of CHEBI:57293 ! (+)-bornyl diphosphate(3-) [Term] id: CHEBI:15396 name: (R)-camphor alt_id: CHEBI:10758 alt_id: CHEBI:16 alt_id: CHEBI:18442 alt_id: CHEBI:41334 alt_id: CHEBI:545067 alt_id: CHEBI:546336 alt_id: CHEBI:584232 def: "The R enantiomer of camphor." [] synonym: "(+)-bornan-2-one" RELATED [ChemIDplus:] synonym: "(+)-Camphor" RELATED [KEGG COMPOUND:] synonym: "(1R)-(+)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-camphor" RELATED [ChemIDplus:] synonym: "(R)-camphor" EXACT [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CAMPHOR" RELATED [PDBeChem:] synonym: "Camphor(D)" RELATED [NIST Chemistry WebBook:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "D-Camphor" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSSYKIVIOFKYAU-XCBNKYQSBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2042745 "Beilstein Registry Number" xref: ChEBI:c0407 "UM-BBD compID" xref: ChemIDplus:464-49-3 "CAS Registry Number" xref: Gmelin:83276 "Gmelin Registry Number" xref: KEGG COMPOUND:464-49-3 "CAS Registry Number" xref: KEGG COMPOUND:76-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C00808 "KEGG COMPOUND" xref: NIST Chemistry WebBook:464-49-3 "CAS Registry Number" xref: PDBeChem:CAM "PDBeChem" is_a: CHEBI:36773 ! camphor relationship: is_enantiomer_of CHEBI:15397 ! (S)-camphor [Term] id: CHEBI:15397 name: (S)-camphor alt_id: CHEBI:10774 alt_id: CHEBI:18479 alt_id: CHEBI:85 def: "The S enantiomer of camphor." [] synonym: "(-)-bornan-2-one" RELATED [ChemIDplus:] synonym: "(-)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Camphor" RELATED [KEGG COMPOUND:] synonym: "(1S)-(-)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSSYKIVIOFKYAU-OIBJUYFYBM" RELATED InChIKey [ChEBI:] synonym: "l-camphor" RELATED [ChemIDplus:] xref: Beilstein:1907612 "Beilstein Registry Number" xref: Beilstein:4291747 "Beilstein Registry Number" xref: ChemIDplus:464-48-2 "CAS Registry Number" xref: Gmelin:874917 "Gmelin Registry Number" xref: KEGG COMPOUND:464-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C00809 "KEGG COMPOUND" xref: NIST Chemistry WebBook:464-48-2 "CAS Registry Number" is_a: CHEBI:36773 ! camphor relationship: is_enantiomer_of CHEBI:15396 ! (R)-camphor [Term] id: CHEBI:15398 name: (+)-exo-5-hydroxycamphor alt_id: CHEBI:10762 alt_id: CHEBI:18448 alt_id: CHEBI:41399 alt_id: CHEBI:57 def: "A 5-hydroxycamphor that has formula C10H16O2." [] synonym: "(+)-exo-5-Hydroxycamphor" EXACT [KEGG COMPOUND:] synonym: "(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-EXO-HYDROXYCAMPHOR" RELATED [PDBeChem:] synonym: "[H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJQYBVLXBVJHMU-PJKMHFRUBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2044882 "Beilstein Registry Number" xref: KEGG COMPOUND:C03448 "KEGG COMPOUND" xref: PDBeChem:CAH "PDBeChem" xref: UM-BBD:c0408 "UM-BBD compID" is_a: CHEBI:20570 ! 5-hydroxycamphor [Term] id: CHEBI:15399 name: (+)-carvone alt_id: CHEBI:10759 alt_id: CHEBI:5 alt_id: CHEBI:546317 def: "A carvone that has formula C10H14O." [] synonym: "(+)-(4S)-carvone" RELATED [ChEBI:] synonym: "(+)-(S)-Carvone" RELATED [KEGG COMPOUND:] synonym: "(+)-Carvone" EXACT [KEGG COMPOUND:] synonym: "(4S)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(+)-p-mentha-6,8-dien-2-one" RELATED [ChemIDplus:] synonym: "(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one" RELATED [ChemIDplus:] synonym: "(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carvol" RELATED [KEGG COMPOUND:] synonym: "Carvone" RELATED [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "d-(+)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "d-carvone" RELATED [ChemIDplus:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDHMXUKGWMISQ-VIFPVBQEBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2042970 "Beilstein Registry Number" xref: Beilstein:3588498 "Beilstein Registry Number" xref: Beilstein:6767373 "Beilstein Registry Number" xref: ChemIDplus:2244-16-8 "CAS Registry Number" xref: Gmelin:637294 "Gmelin Registry Number" xref: KEGG COMPOUND:2244-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C11383 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2244-16-8 "CAS Registry Number" is_a: CHEBI:38265 ! carvone relationship: is_enantiomer_of CHEBI:15400 ! (-)-carvone [Term] id: CHEBI:154 name: (+)-dihydrocarvone def: "A dihydrocarvone that has formula C10H16O." [] synonym: "(1R,4R)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5R)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2R,5R)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "(2R-trans)-2-Methyl-5-(1-methylvinyl)cyclohexan-1-one" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "d-Dihydrocarvone" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-RKDXNWHRBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2044615 "Beilstein Registry Number" xref: ChemIDplus:5524-05-0 "CAS Registry Number" xref: KEGG COMPOUND:C11398 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090033 "LIPID MAPS instance" is_a: CHEBI:23733 ! dihydrocarvone relationship: is_enantiomer_of CHEBI:168 ! (-)-dihydrocarvone [Term] id: CHEBI:15400 name: (-)-carvone alt_id: CHEBI:10775 alt_id: CHEBI:18480 alt_id: CHEBI:86 def: "A carvone that has formula C10H14O." [] synonym: "(-)-(4R)-carvone" RELATED [ChEBI:] synonym: "(-)-(R)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Carvone" EXACT [KEGG COMPOUND:] synonym: "(-)-p-mentha-6,8-dien-2-one" RELATED [NIST Chemistry WebBook:] synonym: "(4R)-Carvone" RELATED [KEGG COMPOUND:] synonym: "(4R)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDHMXUKGWMISQ-SECBINFHBY" RELATED InChIKey [ChEBI:] synonym: "l-1-methyl-4-isopropenyl-6-cyclohexen-2-one" RELATED [NIST Chemistry WebBook:] synonym: "l-carvone" RELATED [ChemIDplus:] synonym: "l-p-mentha-1(6),8-dien-2-one" RELATED [ChemIDplus:] synonym: "levo-carvone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2206714 "Beilstein Registry Number" xref: Beilstein:3588497 "Beilstein Registry Number" xref: ChemIDplus:6485-40-1 "CAS Registry Number" xref: Gmelin:83213 "Gmelin Registry Number" xref: KEGG COMPOUND:6485-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C01767 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:6485-40-1 "CAS Registry Number" xref: UM-BBD:c0627 "UM-BBD compID" is_a: CHEBI:38265 ! carvone relationship: is_enantiomer_of CHEBI:15399 ! (+)-carvone [Term] id: CHEBI:15401 name: (+)-dihydrokaempferol alt_id: CHEBI:105240 alt_id: CHEBI:10761 alt_id: CHEBI:14152 alt_id: CHEBI:23748 alt_id: CHEBI:4567 def: "A tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions." [] synonym: "(+)-aromadendrin" RELATED [ChEBI:] synonym: "(+)-Aromadendrin" RELATED [KEGG COMPOUND:] synonym: "(+)-Dihydrokaempferol" EXACT [KEGG COMPOUND:] synonym: "(+)-dihydrokaempferol" EXACT [UniProt:] synonym: "(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aromadendrin" RELATED [KEGG COMPOUND:] synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrokaempferol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PADQINQHPQKXNL-LSDHHAIUBO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:480-20-6 "CAS Registry Number" xref: KEGG COMPOUND:480-20-6 "CAS Registry Number" xref: KEGG COMPOUND:C00974 "KEGG COMPOUND" is_a: CHEBI:38742 ! tetrahydroxyflavanone relationship: has_functional_parent CHEBI:28499 ! kaempferol relationship: is_conjugate_acid_of CHEBI:57294 ! (+)-dihydrokaempferol 7-oxoanion [Term] id: CHEBI:154010 name: 2-amino-5-bromo-6-phenylpyrimidin-4-ol alt_id: CHEBI:47187 is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:15402 name: (+)-neomenthol alt_id: CHEBI:10763 alt_id: CHEBI:18452 alt_id: CHEBI:34 def: "A p-menthan-3-ol that has formula C10H20O." [] synonym: "(+)-Neomenthol" EXACT [KEGG COMPOUND:] synonym: "(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOOLISFMXDJSKH-UTLUCORTBH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2216-52-6 "CAS Registry Number" xref: KEGG COMPOUND:C00553 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090003 "LIPID MAPS instance" is_a: CHEBI:25187 ! p-menthan-3-ol [Term] id: CHEBI:15403 name: (+)-sabinone alt_id: CHEBI:10764 alt_id: CHEBI:18455 alt_id: CHEBI:46 def: "An enone that has formula C10H14O." [] synonym: "(+)-Sabinone" EXACT [KEGG COMPOUND:] synonym: "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBLWMCQDAGOTPV-SCZZXKLOBF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01868 "KEGG COMPOUND" is_a: CHEBI:25186 ! p-menthane monoterpenoid is_a: CHEBI:51689 ! enone [Term] id: CHEBI:15404 name: (-)-homoisocitrate(3-) alt_id: CHEBI:10767 alt_id: CHEBI:18469 def: "A homoisocitrate(3-) that has formula C7H7O7." [] synonym: "(-)-1-Hydroxy-1,2,4-butanetricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1/fC7H7O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-IIECAPCUDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05662 "KEGG COMPOUND" is_a: CHEBI:30904 ! homoisocitrate(3-) relationship: is_conjugate_base_of CHEBI:30903 ! (-)-homoisocitric acid [Term] id: CHEBI:15405 name: (-)-endo-fenchol alt_id: CHEBI:10768 alt_id: CHEBI:131 alt_id: CHEBI:18482 def: "A fenchane monoterpenoid that has formula C10H18O." [] synonym: "(-)-endo-Fenchol" EXACT [KEGG COMPOUND:] synonym: "(1S,2-endo)-1,3,3-trimethylnorbornan-2-ol" RELATED [JCBN:] synonym: "(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,3-trimethyl-2-norbornanol" RELATED [ChEBI:] synonym: "alpha-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-fenchyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "endo-alpha-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "endo-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "Fenchyl alcohol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAIHUHQCLTYTSF-MRTMQBJTBB" RELATED InChIKey [ChEBI:] xref: Beilstein:3648192 "Beilstein Registry Number" xref: ChemIDplus:2038083 "Beilstein Registry Number" xref: ChemIDplus:512-13-0 "CAS Registry Number" xref: Gmelin:2094057 "Gmelin Registry Number" xref: KEGG COMPOUND:1632-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C02344 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102120005 "LIPID MAPS instance" xref: NIST Chemistry WebBook:512-13-0 "CAS Registry Number" is_a: CHEBI:36739 ! fenchane monoterpenoid [Term] id: CHEBI:15406 name: (-)-trans-isopiperitenol alt_id: CHEBI:10770 alt_id: CHEBI:134 alt_id: CHEBI:18498 def: "An isopiperitenol that has formula C10H16O." [] synonym: "(-)-trans-Isopiperitenol" EXACT [KEGG COMPOUND:] synonym: "(-)-trans-isopiperitenol" EXACT [ChEBI:] synonym: "(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,6R)-p-mentha-1,8-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CCC(C)=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLAKPNFIICOONC-ZJUUUORDBX" RELATED InChIKey [ChEBI:] xref: Beilstein:2554977 "Beilstein Registry Number" xref: KEGG COMPOUND:C01123 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090006 "LIPID MAPS instance" xref: UM-BBD:c0670 "UM-BBD compID" is_a: CHEBI:24911 ! isopiperitenol [Term] id: CHEBI:15407 name: (-)-ephedrine alt_id: CHEBI:10776 alt_id: CHEBI:18483 alt_id: CHEBI:451701 alt_id: CHEBI:4801 def: "A phenethylamine alkaloid that has formula C10H15NO." [] synonym: "(-)-Ephedrine" EXACT [KEGG COMPOUND:] synonym: "(1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane" RELATED [ChEBI:] synonym: "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Ephedrine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGRBVOPPLSCSI-WPRPVWTQBH" RELATED InChIKey [ChEBI:] synonym: "L(-)-ephedrine" RELATED [ChemIDplus:] synonym: "l-ephedrine" RELATED [ChemIDplus:] synonym: "L-Ephedrine" RELATED [KEGG COMPOUND:] synonym: "L-erythro-2-(methylamino)-1-phenylpropan-1-ol" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:299-42-3 "CAS Registry Number" xref: Gmelin:261389 "Gmelin Registry Number" xref: KEGG COMPOUND:299-42-3 "CAS Registry Number" xref: KEGG COMPOUND:C01575 "KEGG COMPOUND" xref: NIST Chemistry WebBook:299-42-3 "CAS Registry Number" is_a: CHEBI:25990 ! phenylethanolamines is_a: CHEBI:38605 ! phenethylamine alkaloid relationship: is_conjugate_base_of CHEBI:57295 ! (-)-ephedrinium [Term] id: CHEBI:15408 name: (-)-isopiperitenone alt_id: CHEBI:10777 alt_id: CHEBI:18486 alt_id: CHEBI:94 def: "An isopiperitenone that has formula C10H14O." [] synonym: "(-)-(4R)-Isopiperitenone" RELATED [KEGG COMPOUND:] synonym: "(-)-Isopiperitenone" EXACT [KEGG COMPOUND:] synonym: "(-)-isopiperitenone" EXACT [ChEBI:] synonym: "(4R)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC(C)=CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEZLYIWMVRUIKT-SECBINFHBR" RELATED InChIKey [ChEBI:] xref: Beilstein:5849572 "Beilstein Registry Number" xref: KEGG COMPOUND:80995-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C02485 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020030 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102090009 "LIPID MAPS instance" xref: UM-BBD:c0671 "UM-BBD compID" is_a: CHEBI:50110 ! isopiperitenone relationship: is_enantiomer_of CHEBI:6041 ! (+)-isopiperitenone [Term] id: CHEBI:15409 name: (-)-menthol alt_id: CHEBI:101 alt_id: CHEBI:10779 alt_id: CHEBI:18493 alt_id: CHEBI:545611 alt_id: CHEBI:584256 alt_id: CHEBI:604582 def: "A p-menthan-3-ol that has formula C10H20O." [] synonym: "(-)-Menthol" EXACT [KEGG COMPOUND:] synonym: "(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol" RELATED [ChEBI:] synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "hexahydrothymol" RELATED [ChEBI:] synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOOLISFMXDJSKH-KXUCPTDWBX" RELATED InChIKey [ChEBI:] synonym: "L-Menthol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:2216-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C00400 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090001 "LIPID MAPS instance" is_a: CHEBI:25187 ! p-menthan-3-ol [Term] id: CHEBI:15410 name: (-)-menthone alt_id: CHEBI:102 alt_id: CHEBI:10780 alt_id: CHEBI:116653 alt_id: CHEBI:18494 def: "A menthone that has formula C10H18O." [] synonym: "(-)-Menthone" EXACT [KEGG COMPOUND:] synonym: "(1R,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2S,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-trans)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-BDAKNGLRBF" RELATED InChIKey [ChEBI:] synonym: "l-menthone" RELATED [ChemIDplus:] synonym: "l-Menthone" RELATED [KEGG COMPOUND:] synonym: "p-Menthan-3-one" RELATED [KEGG COMPOUND:] xref: Beilstein:2041368 "Beilstein Registry Number" xref: Beilstein:3648743 "Beilstein Registry Number" xref: Beilstein:3648744 "Beilstein Registry Number" xref: ChemIDplus:14073-97-3 "CAS Registry Number" xref: KEGG COMPOUND:14073-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C00843 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090004 "LIPID MAPS instance" is_a: CHEBI:36503 ! menthone relationship: is_enantiomer_of CHEBI:31 ! (+)-menthone [Term] id: CHEBI:15411 name: (-)-menthyl beta-D-glucoside alt_id: CHEBI:103 alt_id: CHEBI:10781 alt_id: CHEBI:18495 def: "A beta-D-glucoside that has formula C16H30O6." [] synonym: "(-)-Menthyl O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(-)-menthyl O-beta-D-glucoside" RELATED [ChEBI:] synonym: "(-)-menthyl O-beta-glucopyranoside" RELATED [JCBN:] synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZSDZJZIZBGBON-NZZARTGWBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03962 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:15409 ! (-)-menthol [Term] id: CHEBI:15412 name: (-)-ureidoglycolic acid alt_id: CHEBI:10783 alt_id: CHEBI:11076 alt_id: CHEBI:121 alt_id: CHEBI:18499 alt_id: CHEBI:18804 def: "The (-)-enantiomer of ureidoglycolic acid." [] synonym: "(-)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "(2S)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "(S)-ureidoglycolic acid" RELATED [UniProt:] synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1/f/h5,7H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-CMXFKOSRDW" RELATED InChIKey [ChEBI:] synonym: "NC(=O)N[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00603 "KEGG COMPOUND" is_a: CHEBI:49050 ! ureidoglycolic acid relationship: is_conjugate_acid_of CHEBI:57296 ! (-)-ureidoglycolate relationship: is_enantiomer_of CHEBI:28785 ! (+)-ureidoglycolic acid [Term] id: CHEBI:15413 name: 2',4,4',6'-tetrahydroxychalcone alt_id: CHEBI:10785 alt_id: CHEBI:14641 alt_id: CHEBI:19219 alt_id: CHEBI:310154 alt_id: CHEBI:6055 def: "A chalcone that has formula C15H12O5." [] synonym: "(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2',4',6',4-tetrahydroxychalcone" RELATED [ChEBI:] synonym: "2'4'6'4-Tetrahydroxychalcone" RELATED [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chalconaringenin" RELATED [ChemIDplus:] synonym: "InChI=1/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=YQHMWTPYORBCMF-ZZXKWVIFBP" RELATED InChIKey [ChEBI:] synonym: "Isosalipurpol" RELATED [KEGG COMPOUND:] synonym: "Naringenin chalcone" RELATED [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)\\C=C\\C(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "tetrahydroxychalcone" RELATED [ChEBI:] xref: KEGG COMPOUND:73692-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C06561 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12120264 "LIPID MAPS instance" is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:15414 name: S-adenosyl-L-methionine alt_id: CHEBI:10786 alt_id: CHEBI:10833 alt_id: CHEBI:12742 alt_id: CHEBI:12757 alt_id: CHEBI:12760 alt_id: CHEBI:22036 alt_id: CHEBI:45607 alt_id: CHEBI:474292 alt_id: CHEBI:527887 alt_id: CHEBI:8946 def: "A sulfonium compound that has formula C15H23N6O5S." [] synonym: "(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt" RELATED [ChemIDplus:] synonym: "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium" RELATED [IUPAC:] synonym: "Acylcarnitine" RELATED [KEGG COMPOUND:] synonym: "AdoMet" RELATED [JCBN:] synonym: "C15H23N6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1/fC15H23N6O5S/h24H,17H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFKEPWMEQBLKI-OFQRTSBPDZ" RELATED InChIKey [ChEBI:] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-methionine" RELATED [JCBN:] synonym: "S-adenosyl-L-methionine" EXACT [ChEBI:] synonym: "S-Adenosyl-L-methionine" EXACT [KEGG COMPOUND:] synonym: "S-adenosylmethionine" RELATED [ChEBI:] synonym: "S-Adenosylmethionine" RELATED [KEGG COMPOUND:] synonym: "SAM" RELATED [JCBN:] synonym: "SAMe" RELATED [ChemIDplus:] xref: Beilstein:3576439 "Beilstein Registry Number" xref: ChemIDplus:29908-03-0 "CAS Registry Number" xref: COMe:MOL000172 "COMe" xref: KEGG COMPOUND:29908-03-0 "CAS Registry Number" xref: KEGG COMPOUND:C00019 "KEGG COMPOUND" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:25230 ! methionine derivative is_a: CHEBI:26830 ! sulfonium compound relationship: has_role CHEBI:23354 ! coenzyme [Term] id: CHEBI:15415 name: ent-kaurene alt_id: CHEBI:10551 alt_id: CHEBI:10788 alt_id: CHEBI:12817 alt_id: CHEBI:23920 synonym: "(5beta,8alpha,9beta,10alpha,13alpha)-kaur-16-ene" RELATED [IUPAC:] synonym: "[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "ent-kaur-16-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-Kaur-16-ene" RELATED [KEGG COMPOUND:] synonym: "ent-Kaurene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONVABDHFQKWOSV-HPUSYDDDBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06090 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36540 ! ent-kaurane [Term] id: CHEBI:15416 name: ent-kaur-16-en-19-ol alt_id: CHEBI:10839 alt_id: CHEBI:12816 alt_id: CHEBI:23922 def: "An ent-kaurane diterpenoid that has formula C20H32O." [] synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)CO)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "ent-kaur-16-en-19-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-kaurenol" RELATED [ChEBI:] synonym: "InChI=1/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUJQVRFWMWRMIO-LHYCJURKBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2055313 "Beilstein Registry Number" is_a: CHEBI:36760 ! ent-kaurane diterpenoid [Term] id: CHEBI:15417 name: ent-kaur-16-en-19-oic acid alt_id: CHEBI:10787 alt_id: CHEBI:12815 alt_id: CHEBI:23921 def: "An ent-kaurane diterpenoid that has formula C20H30O2." [] synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "C20H30O2" RELATED FORMULA [ChEBI:] synonym: "ent-kaur-16-en-19-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-kaur-16-en-19-oic acid" EXACT [UniProt:] synonym: "ent-kaurenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19+,20+/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIKHGUQULKYIGE-XLEYAARCDY" RELATED InChIKey [ChEBI:] xref: Beilstein:10784819 "Beilstein Registry Number" is_a: CHEBI:36760 ! ent-kaurane diterpenoid relationship: is_conjugate_acid_of CHEBI:57297 ! ent-kaur-16-en-19-oate [Term] id: CHEBI:15418 name: ent-kaur-16-en-19-al alt_id: CHEBI:10874 alt_id: CHEBI:12814 alt_id: CHEBI:23919 def: "An ent-kaurane diterpenoid that has formula C20H30O." [] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@]1([H])CC[C@@]13C[C@H](CC[C@@]21[H])C(=C)C3" RELATED SMILES [ChEBI:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "ent-kaur-16-en-19-al" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-kaurenal" RELATED [ChEBI:] synonym: "InChI=1/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAVDWHQNFTFBW-LHYCJURKBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2468289 "Beilstein Registry Number" is_a: CHEBI:36760 ! ent-kaurane diterpenoid [Term] id: CHEBI:15419 name: ent-7alpha-hydroxykaur-16-en-19-oic acid alt_id: CHEBI:10838 alt_id: CHEBI:12812 alt_id: CHEBI:23918 def: "An ent-kaurane diterpenoid that has formula C20H30O3." [] synonym: "[H][C@]12C[C@H](O)[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "C20H30O3" RELATED FORMULA [ChEBI:] synonym: "ent-7alpha-hydroxykaur-16-en-19-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-7alpha-hydroxykaur-16-en-19-oic acid" EXACT [UniProt:] synonym: "ent-7alpha-hydroxykaurenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,15-,16-,18-,19+,20-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=KMLXVEXJZSTMBV-IRXZWAOJDV" RELATED InChIKey [ChEBI:] xref: Beilstein:2158759 "Beilstein Registry Number" is_a: CHEBI:36760 ! ent-kaurane diterpenoid relationship: is_conjugate_acid_of CHEBI:57298 ! ent-7alpha-hydroxykaur-16-en-19-oate [Term] id: CHEBI:15420 name: perillyl alcohol alt_id: CHEBI:14772 alt_id: CHEBI:18496 alt_id: CHEBI:548439 alt_id: CHEBI:8022 def: "A limonene monoterpenoid that has formula C10H16O." [] synonym: "1-Hydroxymethyl-4-isopropenyl-1-cyclohexene" RELATED [ChemIDplus:] synonym: "4-(1-Methylethenyl)-1-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "4-Isopropenyl-1-cyclohexene carbinol" RELATED [ChemIDplus:] synonym: "4-Isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChemIDplus:] synonym: "[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(CO)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDTYTMIUWGWIMO-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Isocarveol" RELATED [ChemIDplus:] synonym: "p-Mentha-1,8-dien-7-ol" RELATED [ChemIDplus:] synonym: "Perilla alcohol" RELATED [ChemIDplus:] synonym: "Perillol" RELATED [ChemIDplus:] synonym: "Perillyl alcohol" EXACT [KEGG COMPOUND:] xref: ChemIDplus:536-59-4 "CAS Registry Number" xref: KEGG COMPOUND:536-59-4 "CAS Registry Number" xref: KEGG COMPOUND:C02452 "KEGG COMPOUND" is_a: CHEBI:25040 ! limonene monoterpenoid [Term] id: CHEBI:15421 name: perillyl aldehyde alt_id: CHEBI:14773 alt_id: CHEBI:25938 alt_id: CHEBI:617995 alt_id: CHEBI:8023 def: "An aldehyde that has formula C10H14O." [] synonym: "4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde" RELATED [ChEBI:] synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C1=CCC(CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RUMOYJJNUMEFDD-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "p-mentha-1,8-dien-7-al" RELATED [NIST Chemistry WebBook:] synonym: "perillal" RELATED [NIST Chemistry WebBook:] synonym: "Perillaldehyde" RELATED [KEGG COMPOUND:] synonym: "perillic aldehyde" RELATED [ChemIDplus:] synonym: "Perillyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "perillylaldehyde" RELATED [ChEBI:] xref: ChemIDplus:2111-75-3 "CAS Registry Number" xref: KEGG COMPOUND:2111-75-3 "CAS Registry Number" xref: KEGG COMPOUND:C02576 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090010 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2111-75-3 "CAS Registry Number" xref: UM-BBD:c0666 "UM-BBD compID" is_a: CHEBI:17478 ! aldehyde relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:15422 name: ATP alt_id: CHEBI:10789 alt_id: CHEBI:10841 alt_id: CHEBI:114264 alt_id: CHEBI:120369 alt_id: CHEBI:13236 alt_id: CHEBI:22249 alt_id: CHEBI:2359 alt_id: CHEBI:252861 alt_id: CHEBI:40938 alt_id: CHEBI:499295 def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O13P3." [] synonym: "adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine triphosphate" RELATED [ChemIDplus:] synonym: "ADENOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "ATP" EXACT [KEGG COMPOUND:] synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "H4atp" RELATED [IUPAC:] synonym: "InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21,23H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKHQWZAMYRWXGA-FJYXAIENDD" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:73010 "Beilstein Registry Number" xref: ChemIDplus:56-65-5 "CAS Registry Number" xref: DrugBank:DB00171 "DrugBank" xref: Gmelin:34857 "Gmelin Registry Number" xref: KEGG COMPOUND:56-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C00002 "KEGG COMPOUND" xref: Patent:US3079379 "Patent" xref: PDBeChem:ATP "PDBeChem" is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:50733 ! nutraceutical relationship: is_conjugate_acid_of CHEBI:30616 ! ATP(4-) relationship: is_conjugate_acid_of CHEBI:57299 ! ATP(3-) [Term] id: CHEBI:15423 name: clavaminic acid alt_id: CHEBI:14003 alt_id: CHEBI:3733 def: "A monocarboxylic acid that has formula C8H10N2O4." [] synonym: "(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC(=O)N1[C@H](C(O)=O)\\C(O2)=C\\CN" RELATED SMILES [ChEBI:] synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clavaminate" RELATED [KEGG COMPOUND:] synonym: "clavaminic acid" EXACT [UniProt:] synonym: "Clavaminic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQHALSXZONOXGJ-BTSSSDDLDS" RELATED InChIKey [ChEBI:] xref: Beilstein:3610424 "Beilstein Registry Number" xref: KEGG COMPOUND:C06660 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_tautomer_of CHEBI:57300 ! clavaminic acid zwitterion [Term] id: CHEBI:15424 name: dihydroclavaminic acid alt_id: CHEBI:12884 alt_id: CHEBI:14146 alt_id: CHEBI:4558 def: "A monocarboxylic acid that has formula C8H12N2O4." [] synonym: "(2S,3R,5S)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC(=O)N1[C@@H]([C@@H](CCN)O2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroclavaminate" RELATED [KEGG COMPOUND:] synonym: "dihydroclavaminic acid" EXACT [UniProt:] synonym: "Dihydroclavaminic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BONQGFBLZGPXMG-IISQYJFEDO" RELATED InChIKey [ChEBI:] xref: Beilstein:6143854 "Beilstein Registry Number" xref: KEGG COMPOUND:C06659 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_tautomer_of CHEBI:57301 ! dihydroclavaminic acid zwitterion [Term] id: CHEBI:15425 name: proclavaminic acid alt_id: CHEBI:12883 alt_id: CHEBI:14888 alt_id: CHEBI:44967 alt_id: CHEBI:8437 def: "An azetidine that has formula C8H14N2O4." [] synonym: "(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-2,4,5-trideoxy-2-(2-oxo-1-azetidinyl)-D-threo-pentonic acid" RELATED [ChemIDplus:] synonym: "5-amino-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "C8H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMCINKPVAOXDJH-UWIJTVLJDT" RELATED InChIKey [ChEBI:] synonym: "NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Proclavaminate" RELATED [KEGG COMPOUND:] synonym: "proclavaminic acid" EXACT [UniProt:] synonym: "Proclavaminic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:3651348 "Beilstein Registry Number" xref: ChemIDplus:112240-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C06658 "KEGG COMPOUND" xref: PDBeChem:PCV "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38777 ! azetidines relationship: is_tautomer_of CHEBI:57302 ! proclavaminic acid zwitterion [Term] id: CHEBI:15426 name: deoxyamidinoproclavaminic acid alt_id: CHEBI:10791 alt_id: CHEBI:14113 alt_id: CHEBI:4411 alt_id: CHEBI:44845 def: "A guanidine that has formula C9H16N4O3." [] synonym: "(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyamidinoproclavaminate" RELATED [KEGG COMPOUND:] synonym: "deoxyamidinoproclavaminic acid" EXACT [UniProt:] synonym: "Deoxyguanidinoproclavaminic acid" RELATED [KEGG COMPOUND:] synonym: "DEOXYGUANIDINOPROCLAVAMINIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1/f/h10,12,15H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYADDEKIZFRINK-LXGRIINFDX" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6145950 "Beilstein Registry Number" xref: KEGG COMPOUND:C06656 "KEGG COMPOUND" xref: PDBeChem:PCX "PDBeChem" is_a: CHEBI:24436 ! guanidines relationship: has_functional_parent CHEBI:15425 ! proclavaminic acid relationship: is_tautomer_of CHEBI:57303 ! deoxyamidinoproclavaminic acid zwitterion [Term] id: CHEBI:15427 name: N(2)-(2-carboxyethyl)-L-arginine alt_id: CHEBI:13064 alt_id: CHEBI:21808 alt_id: CHEBI:7363 def: "An arginine derivative that has formula C9H18N4O4." [] synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1/f/h10,13-14,16H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OHWCFZJEIHZWMN-MFXOVUFLDK" RELATED InChIKey [ChEBI:] synonym: "L-N2-(2-Carboxyethyl)arginine" RELATED [KEGG COMPOUND:] synonym: "N(2)-(2-carboxyethyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-(2-carboxyethyl)arginine" RELATED [ChEBI:] synonym: "NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06655 "KEGG COMPOUND" is_a: CHEBI:22617 ! arginine derivative relationship: is_tautomer_of CHEBI:57304 ! N(2)-(2-carboxyethyl)-L-arginine dizwitterion [Term] id: CHEBI:15428 name: glycine alt_id: CHEBI:10792 alt_id: CHEBI:14344 alt_id: CHEBI:144010 alt_id: CHEBI:24368 alt_id: CHEBI:42964 alt_id: CHEBI:5460 def: "The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain." [] synonym: "aminoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminoacetic acid" RELATED [KEGG COMPOUND:] synonym: "Aminoessigsaeure" RELATED [ChEBI:] synonym: "aminoethanoic acid" RELATED [JCBN:] synonym: "aminoethanoic acid" RELATED [ChEBI:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "G" RELATED [ChEBI:] synonym: "Gly" RELATED [KEGG COMPOUND:] synonym: "Glycin" RELATED [ChemIDplus:] synonym: "glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "GLYCINE" EXACT [PDBeChem:] synonym: "Glycine" EXACT [KEGG COMPOUND:] synonym: "Glycocoll" RELATED [ChemIDplus:] synonym: "Glykokoll" RELATED [ChEBI:] synonym: "Glyzin" RELATED [ChEBI:] synonym: "H2N-CH2-COOH" RELATED [IUPAC:] synonym: "Hgly" RELATED [IUPAC:] synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-JLSKMEETCN" RELATED InChIKey [ChEBI:] synonym: "Leimzucker" RELATED [ChemIDplus:] synonym: "NCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:635782 "Beilstein Registry Number" xref: ChemIDplus:56-40-6 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:1808 "Gmelin Registry Number" xref: KEGG COMPOUND:56-40-6 "CAS Registry Number" xref: KEGG COMPOUND:C00037 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-40-6 "CAS Registry Number" xref: PDBeChem:GLY_LFOH "PDBeChem" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: is_conjugate_acid_of CHEBI:32508 ! glycinate relationship: is_conjugate_base_of CHEBI:32507 ! glycinium relationship: is_tautomer_of CHEBI:57305 ! glycine zwitterion [Term] id: CHEBI:15429 name: hydroxylamine alt_id: CHEBI:10793 alt_id: CHEBI:14421 alt_id: CHEBI:24708 alt_id: CHEBI:43221 alt_id: CHEBI:5806 def: "A member of the hydroxylamines that has formula H3NO." [] synonym: "[NH2OH]" RELATED [IUPAC:] synonym: "dihydridohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NHO" RELATED [IUPAC:] synonym: "H3NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "HYDROXYAMINE" RELATED [PDBeChem:] synonym: "Hydroxylamin" RELATED [ChEBI:] synonym: "hydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxylamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/H3NO/c1-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AVXURJPOCDRRFD-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "NO" RELATED SMILES [ChEBI:] synonym: "oxyammonia" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7803-49-8 "CAS Registry Number" xref: Gmelin:478 "Gmelin Registry Number" xref: KEGG COMPOUND:7803-49-8 "CAS Registry Number" xref: KEGG COMPOUND:C00192 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7803-49-8 "CAS Registry Number" xref: PDBeChem:HOA "PDBeChem" is_a: CHEBI:24709 ! hydroxylamines relationship: has_parent_hydride CHEBI:16134 ! ammonia relationship: is_conjugate_acid_of CHEBI:29772 ! hydroxyazanide relationship: is_conjugate_acid_of CHEBI:29773 ! aminooxidanide [Term] id: CHEBI:1543 name: 3-hydroxyhexobarbital def: "A barbiturate that has formula C12H16N2O4." [] synonym: "3-Hydroxyhexobarbital" EXACT [KEGG COMPOUND:] synonym: "5-(cyclohex-1-en-1-yl)-1-hydroxy-3,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIGOIONTHSZEA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03068 "KEGG COMPOUND" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:15430 name: protoporphyrin alt_id: CHEBI:14959 alt_id: CHEBI:14960 alt_id: CHEBI:14961 alt_id: CHEBI:26358 alt_id: CHEBI:8592 def: "A member of the protoporphyrins that has formula C34H34N4O4." [] synonym: "3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid" RELATED [IUPAC:] synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H34N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "H2ppIX" RELATED [IUPAC:] synonym: "InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h39,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSFOVUSSGSKXFI-QSUYFVECDK" RELATED InChIKey [ChEBI:] synonym: "Kammerer's prophyrin" RELATED [NIST Chemistry WebBook:] synonym: "ooporphyrin" RELATED [ChemIDplus:] synonym: "Porphyrinogen IX" RELATED [KEGG COMPOUND:] synonym: "Protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "PROTOPORPHYRIN IX" RELATED [PDBeChem:] synonym: "Protoporphyrin IX" RELATED [KEGG COMPOUND:] xref: Beilstein:635160 "Beilstein Registry Number" xref: Beilstein:635161 "Beilstein Registry Number" xref: ChemIDplus:553-12-8 "CAS Registry Number" xref: Gmelin:251232 "Gmelin Registry Number" xref: KEGG COMPOUND:553-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C02191 "KEGG COMPOUND" xref: NIST Chemistry WebBook:553-12-8 "CAS Registry Number" xref: PDBeChem:PP9 "PDBeChem" is_a: CHEBI:26361 ! protoporphyrins relationship: is_conjugate_acid_of CHEBI:36159 ! protoporphyrinate relationship: is_conjugate_acid_of CHEBI:57306 ! protoporphyrin(2-) [Term] id: CHEBI:15431 name: magnesium protoporphyrin alt_id: CHEBI:13378 alt_id: CHEBI:14552 alt_id: CHEBI:14553 alt_id: CHEBI:25109 alt_id: CHEBI:6638 def: "A metalloprotoporphyrin that has formula C34H32MgN4O4." [] synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)magnesium(II)" RELATED [JCBN:] synonym: "(protoporphyrinato)magnesium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mg(ppIX)]" RELATED [IUPAC:] synonym: "C34H32MgN4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Mg]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Mg/h39,41H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=REJJDEGSUOCEEW-MDVLVJETDY" RELATED InChIKey [ChEBI:] synonym: "Magnesium protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "magnesium protoporphyrin IX" RELATED [UniProt:] synonym: "Magnesium protoporphyrin IX" RELATED [KEGG COMPOUND:] synonym: "Mg(ppIX)" RELATED [ChEBI:] synonym: "Mg-protoporphyrin IX" RELATED [KEGG COMPOUND:] synonym: "PROTOPORPHYRIN IX CONTAINING MG" RELATED [PDBeChem:] xref: Beilstein:6365239 "Beilstein Registry Number" xref: ChemIDplus:14947-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C03516 "KEGG COMPOUND" xref: PDBeChem:HEG "PDBeChem" is_a: CHEBI:25111 ! magnesium porphyrin is_a: CHEBI:36158 ! metalloprotoporphyrin [Term] id: CHEBI:15432 name: magnesium protoporphyrin 13-monomethyl ester alt_id: CHEBI:10794 alt_id: CHEBI:14554 alt_id: CHEBI:14555 alt_id: CHEBI:25110 alt_id: CHEBI:6639 def: "A magnesium porphyrin that has formula C35H34MgN4O4." [] synonym: "[7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "C35H34MgN4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CCc1c(C)c2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(n56)n2c1=C8)C(C)=C3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;/fC35H34N4O4.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JHTBRMHXRULRGV-LOVZKAGWDG" RELATED InChIKey [ChEBI:] synonym: "Magnesium protoporphyrin IX 13-methyl ester" RELATED [KEGG COMPOUND:] synonym: "magnesium protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:] synonym: "Magnesium protoporphyrin monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "Magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "Mg-Protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04536 "KEGG COMPOUND" is_a: CHEBI:25111 ! magnesium porphyrin relationship: has_functional_parent CHEBI:15431 ! magnesium protoporphyrin [Term] id: CHEBI:15433 name: magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester alt_id: CHEBI:10872 alt_id: CHEBI:11323 alt_id: CHEBI:29464 def: "A magnesium porphyrin that has formula C35H32MgN4O5." [] synonym: "13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-oxo-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:] synonym: "13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "[7,12-diethenyl-18-(3-ethoxy-1,3-dioxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(=O)c1c(C)c2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(n56)n2c1=C8)C(C)=C3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/fC35H32N4O5.Mg/h41H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=IOQIILLGNAOXJE-PORFGADTDM" RELATED InChIKey [ChEBI:] xref: Beilstein:5715265 "Beilstein Registry Number" xref: KEGG COMPOUND:C11830 "KEGG COMPOUND" is_a: CHEBI:25111 ! magnesium porphyrin relationship: has_functional_parent CHEBI:15432 ! magnesium protoporphyrin 13-monomethyl ester [Term] id: CHEBI:15434 name: magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester alt_id: CHEBI:10835 alt_id: CHEBI:11322 alt_id: CHEBI:29463 def: "A magnesium porphyrin that has formula C35H34MgN4O5." [] synonym: "13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [UniProt:] synonym: "13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "[7,12-diethenyl-18-(3-ethoxy-1-hydroxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(O)c1c(C)c2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(n56)n2c1=C8)C(C)=C3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/fC35H34N4O5.Mg/h41H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MVCDIAGKFJFPBB-GVAGSIEHDM" RELATED InChIKey [ChEBI:] xref: Beilstein:5715484 "Beilstein Registry Number" xref: KEGG COMPOUND:C11829 "KEGG COMPOUND" is_a: CHEBI:25111 ! magnesium porphyrin relationship: has_functional_parent CHEBI:15432 ! magnesium protoporphyrin 13-monomethyl ester [Term] id: CHEBI:15435 name: protoporphyrinogen alt_id: CHEBI:14962 alt_id: CHEBI:26359 alt_id: CHEBI:26360 alt_id: CHEBI:8593 def: "A porphyrinogen that has formula C34H40N4O4." [] synonym: "7,12-diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoic acid" RELATED [JCBN:] synonym: "C34H40N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(CCC(O)=O)c5C)c(C=C)c4C)c(C=C)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=UHSGPDMIQQYNAX-BASFAYMICA" RELATED InChIKey [ChEBI:] synonym: "Protoporphyrinogen IX" RELATED [KEGG COMPOUND:] xref: Beilstein:1201533 "Beilstein Registry Number" xref: ChemIDplus:7412-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C01079 "KEGG COMPOUND" is_a: CHEBI:36321 ! porphyrinogens relationship: is_conjugate_acid_of CHEBI:57307 ! protoporphyrinogen(2-) [Term] id: CHEBI:15436 name: uroporphyrin III alt_id: CHEBI:15299 alt_id: CHEBI:27255 alt_id: CHEBI:9903 def: "An uroporphyrin that has formula C40H38N4O16." [] synonym: "3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "C40H38N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h45,47,49,51,53,55,57,59H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZVFNUAIRVUCEW-BTPMAUFXDA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "uroporphyrin III" EXACT [UniProt:] synonym: "Uroporphyrin III" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:18273-06-8 "CAS Registry Number" xref: KEGG COMPOUND:C02469 "KEGG COMPOUND" is_a: CHEBI:27259 ! uroporphyrin [Term] id: CHEBI:15437 name: uroporphyrinogen III alt_id: CHEBI:15300 alt_id: CHEBI:27257 alt_id: CHEBI:9905 def: "An uroporphyrinogen that has formula C40H44N4O16." [] synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,18-tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "C40H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/f/h45,47,49,51,53,55,57,59H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUHWZXWWOFSFKF-XTYOSKMZCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "uro'gen III" RELATED [ChEBI:] synonym: "Uroporphyrinogen III" EXACT [KEGG COMPOUND:] xref: Beilstein:605190 "Beilstein Registry Number" xref: ChemIDplus:1976-85-8 "CAS Registry Number" xref: Gmelin:1166130 "Gmelin Registry Number" xref: KEGG COMPOUND:1976-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C01051 "KEGG COMPOUND" is_a: CHEBI:27258 ! uroporphyrinogen relationship: is_conjugate_acid_of CHEBI:57308 ! uroporphyrinogen III(8-) [Term] id: CHEBI:15438 name: coproporphyrinogen alt_id: CHEBI:14019 alt_id: CHEBI:23387 alt_id: CHEBI:3878 synonym: "C36H44N4O8" RELATED FORMULA [ChEBI:] synonym: "Coproporphyrinogen" EXACT [KEGG COMPOUND:] synonym: "coproporphyrinogens" RELATED [ChEBI:] xref: KEGG COMPOUND:C02667 "KEGG COMPOUND" is_a: CHEBI:35742 ! tetracarboxylic acid is_a: CHEBI:36321 ! porphyrinogens [Term] id: CHEBI:15439 name: coproporphyrinogen III alt_id: CHEBI:14020 alt_id: CHEBI:23386 alt_id: CHEBI:3880 alt_id: CHEBI:41560 def: "A coproporphyrinogen that has formula C36H44N4O8." [] synonym: "3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid" RELATED [PDBeChem:] synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "C36H44N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C" RELATED SMILES [ChEBI:] synonym: "COPROPORPHYRIN III" RELATED [PDBeChem:] synonym: "Coproporphyrinogen III" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/f/h41,43,45,47H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIUVHXTXUXOFEB-ADPVAKDMCI" RELATED InChIKey [ChEBI:] xref: Beilstein:1208502 "Beilstein Registry Number" xref: ChemIDplus:2624-63-7 "CAS Registry Number" xref: KEGG COMPOUND:2624-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C03263 "KEGG COMPOUND" xref: PDBeChem:CP3 "PDBeChem" is_a: CHEBI:15438 ! coproporphyrinogen relationship: is_conjugate_acid_of CHEBI:57309 ! coproporphyrinogen III(4-) [Term] id: CHEBI:15440 name: squalene alt_id: CHEBI:10795 alt_id: CHEBI:10843 alt_id: CHEBI:15104 alt_id: CHEBI:26746 alt_id: CHEBI:565782 alt_id: CHEBI:9245 def: "A triterpene that has formula C30H50." [] synonym: "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene" RELATED [NIST Chemistry WebBook:] synonym: "C30H50" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=YYGNTYWPHWGJRM-AAJYLUCBBV" RELATED InChIKey [ChEBI:] synonym: "Spinacene" RELATED [KEGG COMPOUND:] synonym: "Squalene" EXACT [KEGG COMPOUND:] synonym: "Supraene" RELATED [KEGG COMPOUND:] xref: Beilstein:1728920 "Beilstein Registry Number" xref: ChemIDplus:111-02-4 "CAS Registry Number" xref: KEGG COMPOUND:111-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C00751 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0106010002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:111-02-4 "CAS Registry Number" is_a: CHEBI:35191 ! triterpene [Term] id: CHEBI:15441 name: (S)-2,3-epoxysqualene alt_id: CHEBI:11026 alt_id: CHEBI:11072 alt_id: CHEBI:18728 alt_id: CHEBI:372 def: "A squalene triterpenoid that has formula C30H50O." [] synonym: "(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-epoxysqualene" EXACT [ChEBI:] synonym: "(S)-2,3-Epoxysqualene" EXACT [KEGG COMPOUND:] synonym: "(S)-squalene-2,3-epoxide" RELATED [ChEBI:] synonym: "(S)-Squalene-2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CC[C@@H]1OC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYIMSPSDBYKPPY-RSKUXYSABJ" RELATED InChIKey [ChEBI:] synonym: "Squalene 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Squalene 2,3-oxide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:9029-62-3 "CAS Registry Number" xref: KEGG COMPOUND:C01054 "KEGG COMPOUND" is_a: CHEBI:26747 ! squalene triterpenoid is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:15440 ! squalene [Term] id: CHEBI:15442 name: presqualene diphosphate alt_id: CHEBI:14886 alt_id: CHEBI:26261 alt_id: CHEBI:8401 def: "A triterpenyl phosphate that has formula C30H52O7P2." [] synonym: "[(1R,2R,3R)-2-[(E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphate" RELATED [IUBMB:] synonym: "[H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@]1(C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1/f/h31-32,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATZKAUGGNMSCCY-QASAHOLGDZ" RELATED InChIKey [ChEBI:] synonym: "Presqualene diphosphate" EXACT [KEGG COMPOUND:] synonym: "{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropan-1-yl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03428 "KEGG COMPOUND" is_a: CHEBI:36615 ! triterpenoid is_a: CHEBI:36780 ! triterpenyl phosphate relationship: is_conjugate_acid_of CHEBI:57310 ! presqualene diphosphate(3-) [Term] id: CHEBI:15443 name: inulin alt_id: CHEBI:10799 alt_id: CHEBI:10845 alt_id: CHEBI:169 alt_id: CHEBI:18519 alt_id: CHEBI:24854 synonym: "(1,2-beta-D-fructosyl)n" RELATED [IUBMB:] synonym: "(1,2-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:] synonym: "(2,1-beta-D-fructosyl)n" RELATED [IUBMB:] synonym: "(2,1-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:] synonym: "(2->1)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Inulin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9005-80-5 "CAS Registry Number" xref: KEGG COMPOUND:9005-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C03323 "KEGG COMPOUND" is_a: CHEBI:29084 ! (2->1)-beta-D-fructan [Term] id: CHEBI:15444 name: (1->4)-alpha-D-glucan alt_id: CHEBI:10809 alt_id: CHEBI:138 alt_id: CHEBI:18503 def: "An alpha-D-glucan that has formula C18H32O16." [] synonym: "(1,4-alpha-D-glucosyl)n" RELATED [IUBMB:] synonym: "(1,4-alpha-D-glucosyl)n" RELATED [UniProt:] synonym: "(1,4-alpha-D-glucosyl)n" RELATED [ChEBI:] synonym: "(1,4-alpha-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-glucosyl)n+1" RELATED [ChEBI:] synonym: "(1,4-alpha-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-glucosyl)n-1" RELATED [ChEBI:] synonym: "(1,4-alpha-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:] synonym: "1,4-alpha-D-glucan" RELATED [ChEBI:] synonym: "1,4-alpha-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "4-{(1,4)-alpha-D-glucosyl}(n-1)-D-glucose" RELATED [ChEBI:] synonym: "4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-DZOUCCHMBX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00277 "KEGG COMPOUND" is_a: CHEBI:22385 ! alpha-D-glucan [Term] id: CHEBI:15445 name: [(1->4)-alpha-D-galacturonide]n alt_id: CHEBI:10804 alt_id: CHEBI:136 alt_id: CHEBI:18502 synonym: "(1,4-alpha-D-Galacturonide)n" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Galacturonide)n-1" RELATED [KEGG COMPOUND:] synonym: "HO(C6H8O6)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03816 "KEGG COMPOUND" is_a: CHEBI:27699 ! polygalacturonide [Term] id: CHEBI:15446 name: [(1->4)-alpha-D-galacturonosyl]n alt_id: CHEBI:10805 alt_id: CHEBI:137 def: "A galactan that has formula C18H26O19." [] synonym: "(1,4-alpha-D-galacturonosyl)n" RELATED [IUBMB:] synonym: "(1,4-alpha-D-Galacturonosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Galacturonosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "(C6H8O7)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "[(1->4)-alpha-D-galacturonosyl]n" EXACT [UniProt:] synonym: "C18H26O19" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16?,17-,18-/m0/s1/f/h26,28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=LCLHHZYHLXDRQG-MLJHSBGUDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00470 "KEGG COMPOUND" xref: KEGG GLYCAN:G10506 "KEGG GLYCAN" is_a: CHEBI:37165 ! galactan [Term] id: CHEBI:15447 name: (1->4)-beta-D-xylan alt_id: CHEBI:10814 alt_id: CHEBI:18941 alt_id: CHEBI:547 def: "A xylan compound with beta-(1->4)-linkages between each xylose." [] synonym: "(1,4-beta-D-xylan)n" RELATED [ChEBI:] synonym: "(1,4-beta-D-xylan)n" RELATED [UniProt:] synonym: "(1,4-beta-D-Xylan)n" RELATED [KEGG COMPOUND:] synonym: "(1->4)-beta-D-xylopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "1,4-beta-D-Xylan" RELATED [KEGG COMPOUND:] synonym: "1,4beta-D-xylan" RELATED [ChEBI:] synonym: "C15H26O13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCSJTDYCNQHPRJ-MMDFAQQLBI" RELATED InChIKey [ChEBI:] synonym: "pentosan" RELATED [ChEBI:] xref: KEGG COMPOUND:9014-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C02352 "KEGG COMPOUND" is_a: CHEBI:37166 ! xylan [Term] id: CHEBI:15448 name: (1-hydroxycyclohexyl)acetyl-CoA alt_id: CHEBI:10819 alt_id: CHEBI:140 alt_id: CHEBI:18506 def: "A 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group." [] synonym: "(1-Hydroxycyclohexan-1-yl)acetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWNCFVRYBIYOCK-TXSDHFQQDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04316 "KEGG COMPOUND" is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37276 ! (1-hydroxycyclohexyl)acetic acid relationship: is_conjugate_acid_of CHEBI:57311 ! (1-hydroxycyclohexyl)acetyl-CoA(4-) [Term] id: CHEBI:15449 name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA alt_id: CHEBI:10871 alt_id: CHEBI:18552 alt_id: CHEBI:18553 alt_id: CHEBI:191 def: "A (S)-3-hydroxyacyl-CoA that has formula C26H44N7O18P3S." [] synonym: "(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-3-Hydroxy-2-methylbutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEKYNTFSOBAABV-PUHQOVIUDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04405 "KEGG COMPOUND" is_a: CHEBI:15455 ! (S)-3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: has_functional_parent CHEBI:37052 ! (2S,3S)-3-hydroxy-2-methylbutanoic acid relationship: is_conjugate_acid_of CHEBI:57312 ! (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-) [Term] id: CHEBI:15450 name: (2R)-2-methylacyl-CoA alt_id: CHEBI:10858 alt_id: CHEBI:182 alt_id: CHEBI:18542 synonym: "(2R)-2-Methylacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(2R)-2-methylacyl-CoAs" RELATED [ChEBI:] synonym: "C24H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05329 "KEGG COMPOUND" is_a: CHEBI:25271 ! methylacyl-CoA relationship: is_conjugate_acid_of CHEBI:57313 ! (2R)-2-methylacyl-CoA(4-) [Term] id: CHEBI:15451 name: (2S)-2-methylacyl-CoA alt_id: CHEBI:10864 alt_id: CHEBI:185 alt_id: CHEBI:18544 synonym: "(2S)-2-Methylacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-methylacyl-CoAs" RELATED [ChEBI:] synonym: "C24H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05232 "KEGG COMPOUND" is_a: CHEBI:25271 ! methylacyl-CoA relationship: is_conjugate_acid_of CHEBI:57314 ! (2S)-2-methylacyl-CoA(4-) [Term] id: CHEBI:15452 name: (R)-3-hydroxybutanoyl-CoA alt_id: CHEBI:10879 alt_id: CHEBI:10984 alt_id: CHEBI:18667 alt_id: CHEBI:323 def: "The (R)-enantiomer of 3-hydroxybutanoyl-CoA." [] synonym: "(3R)-3-Hydroxybutanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-BLDQZYSHDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03561 "KEGG COMPOUND" is_a: CHEBI:37050 ! 3-hydroxybutanoyl-CoA relationship: has_functional_parent CHEBI:17066 ! (R)-3-hydroxybutyric acid relationship: is_conjugate_acid_of CHEBI:57315 ! (R)-3-hydroxybutanoyl-CoA(4-) [Term] id: CHEBI:15453 name: (S)-3-hydroxybutanoyl-CoA alt_id: CHEBI:11048 alt_id: CHEBI:18749 alt_id: CHEBI:394 alt_id: CHEBI:39978 def: "A 3-hydroxybutanoyl-CoA that has formula C25H42N7O18P3S." [] synonym: "(3S)-3-hydroxybutanoyl-CoA" RELATED [UM-BBD:] synonym: "(S)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-3-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "(S)-3-Hydroxybutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-OSYRLUNDDT" RELATED InChIKey [ChEBI:] synonym: "L(+)-3-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "L(+)-beta-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "L-3-hydroxybutanoyl-CoA" RELATED [UM-BBD:] xref: ChEBI:c0030 "UM-BBD compID" xref: KEGG COMPOUND:C01144 "KEGG COMPOUND" is_a: CHEBI:37050 ! 3-hydroxybutanoyl-CoA relationship: has_functional_parent CHEBI:17290 ! (S)-3-hydroxybutyric acid relationship: is_conjugate_acid_of CHEBI:57316 ! (S)-3-hydroxybutanoyl-CoA(4-) [Term] id: CHEBI:15454 name: (3S)-3-carboxy-3-hydroxypropanoyl-CoA alt_id: CHEBI:10886 alt_id: CHEBI:14572 alt_id: CHEBI:18565 alt_id: CHEBI:207 def: "A 3-hydroxyacyl-CoA having (3S)-3-carboxy-3-hydroxypropanoyl as the S-acyl group." [] synonym: "(3S)-3-Carboxy-3-hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(3S)-3-Carboxy-3-hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/s1/f/h27-28,39,41-42,44,46H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJQWLHMLMCDAEL-XSPWEIJKDU" RELATED InChIKey [ChEBI:] synonym: "L-Malyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Malyl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04348 "KEGG COMPOUND" is_a: CHEBI:15455 ! (S)-3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: has_functional_parent CHEBI:30797 ! (S)-malic acid relationship: is_conjugate_acid_of CHEBI:57317 ! (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-) [Term] id: CHEBI:15455 name: (S)-3-hydroxyacyl-CoA alt_id: CHEBI:10887 alt_id: CHEBI:11046 alt_id: CHEBI:18566 alt_id: CHEBI:208 synonym: "(3S)-3-Hydroxyacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(3S)-3-hydroxyacyl-CoAs" RELATED [ChEBI:] synonym: "(S)-3-Hydroxyacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H39N7O18P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00640 "KEGG COMPOUND" is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: is_conjugate_acid_of CHEBI:57318 ! (S)-3-hydroxyacyl-CoA(4-) [Term] id: CHEBI:15456 name: (R)-3-hydroxyacyl-CoA alt_id: CHEBI:10982 alt_id: CHEBI:18559 alt_id: CHEBI:195 synonym: "(3R)-3-Hydroxyacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxyacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H39N7O18P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01086 "KEGG COMPOUND" is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: is_conjugate_acid_of CHEBI:57319 ! (R)-3-hydroxyacyl-CoA(4-) [Term] id: CHEBI:15457 name: citramalyl-CoA alt_id: CHEBI:13998 alt_id: CHEBI:23320 alt_id: CHEBI:3726 def: "An acyl-CoA having citramalyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxy-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Citramalyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1/f/h28-29,39,42-43,45,47H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-ILRZGJLIDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00904 "KEGG COMPOUND" is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57320 ! citramalyl-CoA(5-) [Term] id: CHEBI:15459 name: (3S)-citryl-CoA alt_id: CHEBI:10891 alt_id: CHEBI:18572 alt_id: CHEBI:216 def: "An (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group" [] synonym: "(3S)-Citryl-CoA" EXACT [KEGG COMPOUND:] synonym: "(3S)-citryl-CoA" EXACT [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42N7O22P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20+,24-,27-/m1/s1/f/h29-30,36,42,45-46,48,50H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IHVFHZGGMJDGGZ-MUIOXNRFDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00566 "KEGG COMPOUND" is_a: CHEBI:15455 ! (S)-3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:30769 ! citric acid relationship: is_conjugate_acid_of CHEBI:57321 ! (3S)-citryl-CoA(6-) [Term] id: CHEBI:15460 name: trans-tetradec-11-enoyl-CoA alt_id: CHEBI:10946 alt_id: CHEBI:18625 alt_id: CHEBI:273 def: "A Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group." [] synonym: "(11E)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(E)-11-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5+/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,48-49,51,53H,36H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-MGHQVXOCDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06736 "KEGG COMPOUND" is_a: CHEBI:52831 ! Delta(11)-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37274 ! trans-tetradec-11-enoic acid relationship: is_conjugate_acid_of CHEBI:57322 ! trans-tetradec-11-enoyl-CoA(4-) [Term] id: CHEBI:15461 name: cis-tetradec-11-enoyl-CoA alt_id: CHEBI:11078 alt_id: CHEBI:18810 alt_id: CHEBI:449 def: "A Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group." [] synonym: "(11Z)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(Z)-11-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,48-49,51,53H,36H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-DWJCNLGKDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06737 "KEGG COMPOUND" is_a: CHEBI:26900 ! tetradecenoyl-CoA is_a: CHEBI:52831 ! Delta(11)-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37273 ! cis-tetradec-11-enoic acid relationship: is_conjugate_acid_of CHEBI:57323 ! cis-tetradec-11-enoyl-CoA(4-) [Term] id: CHEBI:15463 name: cinnamoyl-CoA alt_id: CHEBI:13995 alt_id: CHEBI:3712 def: "The S-cinnamoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenylprop-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C30H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cinnamoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,43-44,46,48H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-MHHWRGARDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00540 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57324 ! cinnamoyl-CoA(4-) [Term] id: CHEBI:15464 name: (E,E)-piperonyl-CoA alt_id: CHEBI:10958 alt_id: CHEBI:18632 alt_id: CHEBI:281 def: "A dehydroacyl-CoA that has formula C33H44N7O19P3S." [] synonym: "(E,E)-Piperoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(E,E)-piperoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GEVZCNXLEOONCV-YQHXFDEBDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02611 "KEGG COMPOUND" is_a: CHEBI:51006 ! dehydroacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37316 ! (E,E)-piperic acid relationship: is_conjugate_acid_of CHEBI:57325 ! (E,E)-piperonyl-CoA(4-) [Term] id: CHEBI:15465 name: (R)-methylmalonyl-CoA alt_id: CHEBI:10976 alt_id: CHEBI:18654 alt_id: CHEBI:313 def: "The (R)-enantiomer of methylmalonyl-CoA." [] synonym: "(R)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Oxo-2-methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2R)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1/f/h27-28,37,40-41,43,45H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-DELJCQDWDN" RELATED InChIKey [ChEBI:] synonym: "METHYLMALONYL-COENZYME A" RELATED [PDBeChem:] xref: KEGG COMPOUND:C01213 "KEGG COMPOUND" xref: PDBeChem:MCA "PDBeChem" is_a: CHEBI:16625 ! methylmalonyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57326 ! (R)-methylmalonyl-CoA(5-) [Term] id: CHEBI:15466 name: (S)-methylmalonyl-CoA alt_id: CHEBI:11038 alt_id: CHEBI:11068 alt_id: CHEBI:18742 alt_id: CHEBI:384 alt_id: CHEBI:43874 def: "The (S)-enantiomer of methylmalonyl-CoA." [] synonym: "(S)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-oxo-2-methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-Methylmalonyl-coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1/f/h27-28,37,40-41,43,45H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-CLYNACFRDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00683 "KEGG COMPOUND" is_a: CHEBI:16625 ! methylmalonyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57327 ! (S)-methylmalonyl-CoA(5-) [Term] id: CHEBI:15467 name: (S)-3-hydroxy-3-methylglutaryl-CoA alt_id: CHEBI:11045 alt_id: CHEBI:18747 alt_id: CHEBI:392 def: "A 3-hydroxy-3-methylglutaryl-CoA that has formula C27H44N7O20P3S." [] synonym: "(S)-3-Hydroxy-3-methylglutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-methylglutaryl-CoA" RELATED [KEGG COMPOUND:] synonym: "C27H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "HMG-CoA" RELATED [KEGG COMPOUND:] synonym: "Hydroxymethylglutaroyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Hydroxymethylglutaryl-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1/f/h29-30,36,43-44,46,48H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CABVTRNMFUVUDM-XVUKJMJADE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1553-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C00356 "KEGG COMPOUND" is_a: CHEBI:11814 ! 3-hydroxy-3-methylglutaryl-CoA [Term] id: CHEBI:15468 name: 3'-dephospho-CoA alt_id: CHEBI:11793 alt_id: CHEBI:14124 alt_id: CHEBI:23642 alt_id: CHEBI:41614 alt_id: CHEBI:4436 def: "An adenosine 5'-phosphate that has formula C21H35N7O13P2S." [] synonym: "adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H35N7O13P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "Dephospho-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,34,36H,22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTSHFARGAKYJN-SZFLODLPDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00882 "KEGG COMPOUND" is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57328 ! 3'-dephospho-CoA(2-) [Term] id: CHEBI:1547 name: 3-hydroxykynurenine alt_id: CHEBI:594275 synonym: "2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-amino-3-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-hydroxyanthraniloyl)alanine" RELATED [ChemIDplus:] synonym: "3-Hydroxykynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKPUUFAIGNJHC-YAQRNVERCD" RELATED InChIKey [ChEBI:] synonym: "NC(CC(=O)c1cccc(O)c1N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:484-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C02794 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28683 ! kynurenine [Term] id: CHEBI:15470 name: 2,4-dichlorobenzoyl-CoA alt_id: CHEBI:11439 alt_id: CHEBI:19349 alt_id: CHEBI:908 def: "An acyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group." [] synonym: "2,4-Dichlorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38Cl2N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1/f/h32-33,43-44,46,48H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBVYUVNTXZVQRL-ZVUIBEJZDP" RELATED InChIKey [ChEBI:] xref: ChEBI:c0189 "UM-BBD compID" xref: KEGG COMPOUND:C06671 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:30748 ! 2,4-dichlorobenzoic acid relationship: is_conjugate_acid_of CHEBI:57329 ! 2,4-dichlorobenzoyl-CoA(4-) [Term] id: CHEBI:15471 name: trans-dodec-2-enoyl-CoA alt_id: CHEBI:11489 alt_id: CHEBI:1287 alt_id: CHEBI:19790 def: "An acyl-CoA having trans-dodec-2-enoyl as the S-acyl group." [] synonym: "(2E)-Dodec-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(2E)-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-trans-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H56N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRFYVBULXZMEDE-XXNIVUPJDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03221 "KEGG COMPOUND" is_a: CHEBI:51006 ! dehydroacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37162 ! trans-dodec-2-enoic acid relationship: is_conjugate_acid_of CHEBI:57330 ! trans-dodec-2-enoyl-CoA(4-) [Term] id: CHEBI:15472 name: anthranilyl-CoA alt_id: CHEBI:11521 alt_id: CHEBI:13842 alt_id: CHEBI:22579 alt_id: CHEBI:2758 def: "An acyl-CoA having 2-aminobenzoyl as the S-acyl group." [] synonym: "2-Aminobenzoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthranilyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H41N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLURBJBQJZCJHJ-XTWKSDLPDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02247 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:57331 ! anthranilyl-CoA(4-) [Term] id: CHEBI:15473 name: crotonoyl-CoA alt_id: CHEBI:14031 alt_id: CHEBI:14032 alt_id: CHEBI:23408 alt_id: CHEBI:3928 alt_id: CHEBI:41612 def: "The (E)-isomer of but-2-enoyl-CoA." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Crotonoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Crotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-DGDXKRCYDZ" RELATED InChIKey [ChEBI:] synonym: "trans-But-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-butyr-2-enoyl-CoA" RELATED [UM-BBD:] xref: ChEBI:c0032 "UM-BBD compID" xref: KEGG COMPOUND:C00877 "KEGG COMPOUND" xref: PDBeChem:COO "PDBeChem" is_a: CHEBI:36926 ! but-2-enoyl-CoA relationship: has_functional_parent CHEBI:41131 ! crotonic acid relationship: is_conjugate_acid_of CHEBI:57332 ! crotonoyl-CoA(4-) [Term] id: CHEBI:15474 name: 2-furoyl-CoA alt_id: CHEBI:1102 alt_id: CHEBI:11578 alt_id: CHEBI:19584 def: "An acyl-CoA having 2-furoyl as the S-acyl group." [] synonym: "2-Furoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IIKOXWXMCPEVLL-ZPUOUCSUDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00845 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:30845 ! 2-furoic acid relationship: is_conjugate_acid_of CHEBI:57333 ! 2-furoyl-CoA(4-) [Term] id: CHEBI:15475 name: 2-hydroxyphytanoyl-CoA alt_id: CHEBI:11600 alt_id: CHEBI:1170 alt_id: CHEBI:19657 def: "An acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group." [] synonym: "2-Hydroxyphytanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H74N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1/f/h43-44,55-56,58,60H,42H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNVFJMYPVBOLKV-KNICWKDCDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07343 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15538 ! phytanoyl-CoA relationship: has_functional_parent CHEBI:37258 ! 2-hydroxyphytanic acid relationship: is_conjugate_acid_of CHEBI:57334 ! 2-hydroxyphytanoyl-CoA(4-) [Term] id: CHEBI:15476 name: 2-methylacetoacetyl-CoA alt_id: CHEBI:11613 alt_id: CHEBI:1195 alt_id: CHEBI:19687 def: "An acyl-CoA having 2-methylacetoacetyl as the S-acyl group." [] synonym: "2-Methyl-3-acetoacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-methyl-3-acetoacetyl-CoA" RELATED [ChEBI:] synonym: "2-Methylacetoacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NHNODHRSCRALBF-APPPIIQKDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03344 "KEGG COMPOUND" is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: is_conjugate_acid_of CHEBI:57335 ! 2-methylacetoacetyl-CoA(4-) [Term] id: CHEBI:15477 name: 2-methylbutanoyl-CoA alt_id: CHEBI:11616 alt_id: CHEBI:1201 alt_id: CHEBI:19693 def: "An acyl-CoA having 2-methylbutanoyl as the S-acyl group." [] synonym: "2-Methylbutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-Methylbutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LYNVNYDEQMMNMZ-JXPFLNALDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01033 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37070 ! 2-methylbutyric acid relationship: is_conjugate_acid_of CHEBI:57336 ! 2-methylbutanoyl-CoA(4-) [Term] id: CHEBI:15478 name: 2-methylcrotonoyl-CoA alt_id: CHEBI:10949 alt_id: CHEBI:11619 alt_id: CHEBI:1199 alt_id: CHEBI:1204 alt_id: CHEBI:19691 alt_id: CHEBI:19697 def: "A 2-enoyl-CoA that has formula C26H42N7O17P3S." [] synonym: "(E)-2-Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Methylcrotanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-CFXXRELHDX" RELATED InChIKey [ChEBI:] synonym: "Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methylcrotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Tigloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Tiglyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2-Methylbut-2-enoyl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03345 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:36926 ! but-2-enoyl-CoA relationship: has_functional_parent CHEBI:9592 ! tiglic acid relationship: is_conjugate_acid_of CHEBI:57337 ! 2-methylcrotonoyl-CoA(4-) [Term] id: CHEBI:15479 name: isobutyryl-CoA alt_id: CHEBI:11629 alt_id: CHEBI:1214 alt_id: CHEBI:12754 alt_id: CHEBI:19712 alt_id: CHEBI:41634 def: "The S-isobutyryl derivative of coenzyme A." [] synonym: "2-Methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-methylpropionyl-CoA" RELATED [ChEBI:] synonym: "2-Methylpropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AEWHYWSPVRZHCT-GQJYTBCYDY" RELATED InChIKey [ChEBI:] synonym: "Isobutyryl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00630 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:16135 ! isobutyric acid relationship: is_conjugate_acid_of CHEBI:57338 ! isobutyryl-CoA(4-) [Term] id: CHEBI:15480 name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA alt_id: CHEBI:11728 alt_id: CHEBI:11729 alt_id: CHEBI:1432 alt_id: CHEBI:19935 def: "A 2-enoyl-CoA that has formula C32H50N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[7-methyl-3-(2-oxoethyl)octa-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C32H50N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1/f/h34-35,41,47-48,50,52H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVEJAKPMABGOEE-DGQFDITGDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01291 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57339 ! 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-) [Term] id: CHEBI:15481 name: 3-hydroxy-2-methylpropanoyl-CoA alt_id: CHEBI:11806 alt_id: CHEBI:1517 alt_id: CHEBI:20036 def: "A methylpropanoyl-CoA that has formula C25H42N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-2-methylpropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxy-2-methylpropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WWEOGFZEFHPUAM-HKXQKFSVDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04047 "KEGG COMPOUND" is_a: CHEBI:25336 ! methylpropanoyl-CoA relationship: is_conjugate_acid_of CHEBI:57340 ! 3-hydroxy-2-methylpropanoyl-CoA(4-) [Term] id: CHEBI:15482 name: 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-CoA alt_id: CHEBI:11809 alt_id: CHEBI:1520 alt_id: CHEBI:20039 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" RELATED [UniProt:] synonym: "C31H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,20-,24-,25-,26+,30-/m1/s1/f/h33-34,46-47,49,51H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QSLKARMQBYYEDQ-ISNHUATMDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07302 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15539 ! propionyl-CoA [Term] id: CHEBI:15483 name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA alt_id: CHEBI:11810 alt_id: CHEBI:11811 alt_id: CHEBI:1521 alt_id: CHEBI:20040 def: "The S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxymethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C32H52N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C32H52N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1/f/h34-35,41,48-49,51,53H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATTJZXQHBIJXLV-FMHFVAALDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04675 "KEGG COMPOUND" is_a: CHEBI:24333 ! glutaryl-CoAs relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57341 ! 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-) [Term] id: CHEBI:15484 name: 3-hydroxybenzoyl-CoA alt_id: CHEBI:11829 alt_id: CHEBI:1539 alt_id: CHEBI:20065 def: "The S-3-hydroxybenzoyl derivative of CoA." [] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JTBCMZVWWNFUFR-FZLCGISXDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05195 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:30764 ! 3-hydroxybenzoic acid relationship: is_conjugate_acid_of CHEBI:57342 ! 3-hydroxybenzoyl-CoA(4-) [Term] id: CHEBI:15485 name: 3-hydroxypimeloyl-CoA alt_id: CHEBI:11834 alt_id: CHEBI:1551 alt_id: CHEBI:20077 def: "The S-3-hydroxypimeloyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-hydroxypimeloyl-CoA" EXACT [UniProt:] synonym: "3-Hydroxypimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t15?,16-,21-,22-,23+,27-/m1/s1/f/h30-31,38,44-45,47,49H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEBXBQECGWCRH-UWJSJSEJDT" RELATED InChIKey [ChEBI:] xref: ChEBI:c0220 "UM-BBD compID" xref: KEGG COMPOUND:C06714 "KEGG COMPOUND" is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15504 ! pimeloyl-CoA relationship: is_conjugate_acid_of CHEBI:57343 ! 3-hydroxypimeloyl-CoA(5-) [Term] id: CHEBI:15486 name: 3-methylbut-2-enoyl-CoA alt_id: CHEBI:11853 alt_id: CHEBI:11858 alt_id: CHEBI:1599 alt_id: CHEBI:20128 alt_id: CHEBI:23802 alt_id: CHEBI:4615 def: "The S-(3-methylbut-2-enoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbut-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Methylcrotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Dimethylacryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BXIPALATIYNHJN-ZMMOAUCADM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02973 "KEGG COMPOUND" xref: KEGG COMPOUND:C03069 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:36926 ! but-2-enoyl-CoA relationship: has_functional_parent CHEBI:37127 ! 3-methylbut-2-enoic acid relationship: is_conjugate_acid_of CHEBI:57344 ! 3-methylbut-2-enoyl-CoA(4-) [Term] id: CHEBI:15487 name: 3-isovaleryl-CoA alt_id: CHEBI:11856 alt_id: CHEBI:14481 alt_id: CHEBI:1598 alt_id: CHEBI:20126 def: "An acyl-CoA that has formula C26H44N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbutanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYVZIWWBJMYRCD-ZMMOAUCADV" RELATED InChIKey [ChEBI:] synonym: "Isovaleryl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02939 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: has_functional_parent CHEBI:28484 ! isovaleric acid relationship: is_conjugate_acid_of CHEBI:57345 ! 3-isovaleryl-CoA(4-) [Term] id: CHEBI:15488 name: trans-3-methylglutaconyl-CoA alt_id: CHEBI:11860 alt_id: CHEBI:12863 alt_id: CHEBI:1603 alt_id: CHEBI:20132 def: "The S-(trans-3-methylglutaconyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxy-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylglutaconyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C27H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,36,42-43,45,47H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMMFWDHIXCPOHZ-XUXJZAKLDV" RELATED InChIKey [ChEBI:] synonym: "trans-3-Methylglutaconyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03231 "KEGG COMPOUND" is_a: CHEBI:24311 ! glutaconyl-1-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37245 ! (E)-3-methylglutaconic acid relationship: is_conjugate_acid_of CHEBI:57346 ! trans-3-methylglutaconyl-CoA(5-) [Term] id: CHEBI:15489 name: 3-oxoacyl-CoA alt_id: CHEBI:11868 alt_id: CHEBI:13606 alt_id: CHEBI:1629 def: "An acyl CoA thioester in which the S-acyl group has a 3-oxo substituent." [] synonym: "3-Oxoacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H37N7O18P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00264 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: is_conjugate_acid_of CHEBI:57347 ! 3-oxoacyl-CoA(4-) [Term] id: CHEBI:15490 name: 3-oxoadipyl-CoA alt_id: CHEBI:11872 alt_id: CHEBI:1632 alt_id: CHEBI:20164 def: "The S-(3-oxoadipyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxoadipyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,37,43-44,46,48H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VKKKAAPGXHWXOO-VTGXGZCQDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02232 "KEGG COMPOUND" is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37440 ! 3-oxoadipic acid relationship: is_conjugate_acid_of CHEBI:57348 ! 3-oxoadipyl-CoA(5-) [Term] id: CHEBI:15491 name: 3-oxopalmitoyl-CoA alt_id: CHEBI:11875 alt_id: CHEBI:1647 alt_id: CHEBI:20176 def: "The S-(3-oxopalmitoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ketopalmitoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Oxohexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Oxopalmitoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C37H64N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1/f/h39-40,51-52,54,56H,38H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMPLXPCRJOSHL-QPDJTDNDDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05259 "KEGG COMPOUND" is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:15525 ! palmitoyl-CoA relationship: has_functional_parent CHEBI:37251 ! 3-oxopalmitic acid relationship: is_conjugate_acid_of CHEBI:57349 ! 3-oxopalmitoyl-CoA(4-) [Term] id: CHEBI:15492 name: 3-oxopimeloyl-CoA alt_id: CHEBI:11876 alt_id: CHEBI:1649 alt_id: CHEBI:20098 alt_id: CHEBI:20178 def: "The S-(3-oxopimeloyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ketopimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-oxopimeloyl-CoA" EXACT [UniProt:] synonym: "3-Oxopimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1/f/h30-31,38,44-45,47,49H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXFOFKTZDJLMQ-QDEUWUJRDW" RELATED InChIKey [ChEBI:] xref: ChEBI:c0221 "UM-BBD compID" xref: KEGG COMPOUND:C06715 "KEGG COMPOUND" is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:15504 ! pimeloyl-CoA relationship: has_functional_parent CHEBI:37259 ! 3-oxopimelic acid relationship: is_conjugate_acid_of CHEBI:57350 ! 3-oxopimeloyl-CoA(5-) [Term] id: CHEBI:15493 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:11899 alt_id: CHEBI:1699 alt_id: CHEBI:20222 def: "A cholestanoyl-CoA that has formula C48H80N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7,12-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [ChemIDplus:] synonym: "3,7,12-Trihydroxycholestan-26-oyl-coa" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" RELATED [UniProt:] synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H80N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-NOXHJEMLDK" RELATED InChIKey [ChEBI:] synonym: "S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate" RELATED [ChemIDplus:] synonym: "S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl)-coenzyme A" RELATED [JCBN:] synonym: "Thca-CoA" RELATED [ChemIDplus:] xref: ChemIDplus:57458-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C04760 "KEGG COMPOUND" is_a: CHEBI:23197 ! cholestanoyl-CoA relationship: has_functional_parent CHEBI:18402 ! 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid [Term] id: CHEBI:15494 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:11903 alt_id: CHEBI:1709 alt_id: CHEBI:20234 def: "A cholestanoyl-CoA that has formula C48H80N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA" RELATED [UniProt:] synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H80N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27?,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,63-64,66,68H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYLHTNKEWSLBA-ZQYZDMRCDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04644 "KEGG COMPOUND" is_a: CHEBI:23197 ! cholestanoyl-CoA relationship: has_functional_parent CHEBI:16577 ! 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:15495 name: 4,8,12-trimethyltridecanoyl-CoA alt_id: CHEBI:11928 alt_id: CHEBI:1757 alt_id: CHEBI:20281 def: "The S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8,12-Trimethyltridecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C37H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32+,36-/m1/s1/f/h39-40,50-51,53,55H,38H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYUOZFCHODHLHG-VKOQUDPHDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07296 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57351 ! 4,8,12-trimethyltridecanoyl-CoA(4-) [Term] id: CHEBI:15496 name: 4-aminobutanoyl-CoA alt_id: CHEBI:11962 alt_id: CHEBI:1787 alt_id: CHEBI:20319 def: "The S-(4-aminobutanoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminobutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HHFBTTVZSVBPFP-FBNLXPOHDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02801 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: has_functional_parent CHEBI:16865 ! gamma-aminobutyric acid relationship: is_conjugate_acid_of CHEBI:57352 ! 4-aminobutanoyl-CoA(3-) [Term] id: CHEBI:15497 name: trans-4-carboxybut-2-enoyl-CoA alt_id: CHEBI:11969 alt_id: CHEBI:14320 alt_id: CHEBI:24310 alt_id: CHEBI:5430 def: "The S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxybut-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Glutaconyl-1-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1/f/h28-29,35,41-42,44,46H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=URTLOTISFJPPOU-JKFROWQPDW" RELATED InChIKey [ChEBI:] xref: ChEBI:c0227 "UM-BBD compID" xref: KEGG COMPOUND:C02411 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:15670 ! (E)-glutaconic acid relationship: is_conjugate_acid_of CHEBI:57353 ! trans-4-carboxybut-2-enoyl-CoA(5-) [Term] id: CHEBI:15498 name: 4-chlorobenzoyl-CoA alt_id: CHEBI:11974 alt_id: CHEBI:1804 alt_id: CHEBI:20335 def: "The S-(4-chlorobenzoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Cba-coa" RELATED [ChemIDplus:] synonym: "4-Chlorobenzoyl coa" RELATED [KEGG COMPOUND:] synonym: "4-Chlorobenzoyl coenzyme A" RELATED [ChemIDplus:] synonym: "4-Chlorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39ClN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(4-chlorobenzoate)" RELATED [ChemIDplus:] synonym: "InChI=1/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DEPSOKCZMQPCBI-XTWKSDLPDU" RELATED InChIKey [ChEBI:] xref: ChEBI:c0190 "UM-BBD compID" xref: ChemIDplus:117380-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C06387 "KEGG COMPOUND" is_a: CHEBI:23136 ! chlorobenzoyl-CoA relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:30747 ! 4-chlorobenzoic acid relationship: is_conjugate_acid_of CHEBI:57354 ! 4-chlorobenzoyl-CoA(4-) [Term] id: CHEBI:15499 name: 4-coumaroyl-CoA alt_id: CHEBI:11979 alt_id: CHEBI:1813 alt_id: CHEBI:20349 def: "The S-(4-coumaroyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Coumaroyl-coa" EXACT [ChemIDplus:] synonym: "4-Coumaroyl-CoA" EXACT [KEGG COMPOUND:] synonym: "4-Coumaroyl-coenzyme A" RELATED [ChemIDplus:] synonym: "4-Hydroxycinnamoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C30H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DMZOKBALNZWDKI-NWTFFERCDI" RELATED InChIKey [ChEBI:] xref: Beilstein:6047295 "Beilstein Registry Number" xref: ChemIDplus:119785-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C00223 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:15463 ! cinnamoyl-CoA relationship: has_functional_parent CHEBI:36090 ! 4-coumaric acid relationship: is_conjugate_acid_of CHEBI:57355 ! 4-coumaroyl-CoA(4-) [Term] id: CHEBI:155 name: (-)-isodihydrocarvone def: "A dihydrocarvone that has formula C10H16O." [] synonym: "(1R,4S)-Iso-dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "(1R,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5S)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2R,5S)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-BDAKNGLRBH" RELATED InChIKey [ChEBI:] xref: Beilstein:2326990 "Beilstein Registry Number" xref: KEGG COMPOUND:C11412 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090037 "LIPID MAPS instance" is_a: CHEBI:23733 ! dihydrocarvone relationship: is_enantiomer_of CHEBI:166 ! (+)-isodihydrocarvone [Term] id: CHEBI:15500 name: 4-hydroxybenzoyl-CoA alt_id: CHEBI:12004 alt_id: CHEBI:12005 alt_id: CHEBI:1859 alt_id: CHEBI:20399 alt_id: CHEBI:40998 def: "The S-(4-hydroxybenzoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybenzoyl-coa" EXACT [ChemIDplus:] synonym: "4-Hydroxybenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxybenzoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "C28H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(4-hydroxybenzoate)" RELATED [ChemIDplus:] synonym: "InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTVXPVBFJBTNIJ-FZLCGISXDT" RELATED InChIKey [ChEBI:] xref: ChEBI:c0124 "UM-BBD compID" xref: ChemIDplus:27718-41-8 "CAS Registry Number" xref: KEGG COMPOUND:C02949 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:30763 ! 4-hydroxybenzoic acid relationship: is_conjugate_acid_of CHEBI:57356 ! 4-hydroxybenzoyl-CoA(4-) [Term] id: CHEBI:15501 name: 5-hydroxypentanoyl-CoA alt_id: CHEBI:12134 alt_id: CHEBI:20593 alt_id: CHEBI:2066 def: "The S-(5-hydroxypentanoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-pentanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "5-hydroxypentanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C26H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AMSWDUXCNHIVFP-ZSHRJNECDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03237 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15536 ! pentanoyl-CoA relationship: has_functional_parent CHEBI:45564 ! 5-hydroxypentanoic acid relationship: is_conjugate_acid_of CHEBI:57357 ! 5-hydroxypentanoyl-CoA(4-) [Term] id: CHEBI:15502 name: 5-hydroxythiophene-2-carbonyl-CoA alt_id: CHEBI:12141 alt_id: CHEBI:20594 alt_id: CHEBI:2130 def: "The S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxythiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxythiophene-2-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H38N7O18P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)s1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NVBINDTXSDBAEW-LBQCFUJIDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07348 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57358 ! 5-hydroxythiophene-2-carbonyl-CoA(5-) [Term] id: CHEBI:15503 name: 2,3-didehydropimeloyl-CoA alt_id: CHEBI:12208 alt_id: CHEBI:20707 alt_id: CHEBI:2174 def: "The S-(2,3-didehydropimeloyl) derivative of coenzyme A." [] synonym: "2,3-Didehydro-pimeloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Carboxyhex-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "6-carboxyhex-2-enoyl-CoA" RELATED [UniProt:] synonym: "[H]C(CCCC(O)=O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C28H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1/f/h30-31,37,43-44,46,48H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLSPXYVUFSDGNY-MSUJWFIGDA" RELATED InChIKey [ChEBI:] xref: ChEBI:c0219 "UM-BBD compID" xref: KEGG COMPOUND:C06723 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:15504 ! pimeloyl-CoA relationship: has_functional_parent CHEBI:37260 ! hept-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:57359 ! 2,3-didehydropimeloyl-CoA(5-) [Term] id: CHEBI:15504 name: pimeloyl-CoA alt_id: CHEBI:12210 alt_id: CHEBI:14838 alt_id: CHEBI:2176 alt_id: CHEBI:26131 def: "The S-pimeloyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Carboxyhexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(hydrogen heptanedioate)" RELATED [ChemIDplus:] synonym: "InChI=1/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1/f/h30-31,37,43-44,46,48H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LYCRXMTYUZDUGA-MSUJWFIGDM" RELATED InChIKey [ChEBI:] synonym: "Pimeloyl-coa" EXACT [ChemIDplus:] synonym: "Pimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Pimeloyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Pimelyl-CoA" RELATED [UM-BBD:] xref: ChEBI:c0218 "UM-BBD compID" xref: ChemIDplus:18907-20-5 "CAS Registry Number" xref: KEGG COMPOUND:C01063 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:30531 ! pimelic acid relationship: is_conjugate_acid_of CHEBI:57360 ! pimeloyl-CoA(5-) [Term] id: CHEBI:15505 name: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:12215 alt_id: CHEBI:20724 alt_id: CHEBI:2189 def: "The S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxycyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "6-Hydroxycyclohex-1-enecarbonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCJUEJWJADAGR-TUZSGRRODE" RELATED InChIKey [ChEBI:] xref: ChEBI:c0230 "UM-BBD compID" xref: KEGG COMPOUND:C06749 "KEGG COMPOUND" is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57361 ! 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-) [Term] id: CHEBI:15506 name: 7-methyl-3-oxooctanoyl-CoA alt_id: CHEBI:12258 alt_id: CHEBI:20792 alt_id: CHEBI:2272 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Methyl-3-oxooctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "7-methyl-3-oxooctanoyl-CoA" EXACT [UniProt:] synonym: "C30H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VAMSVBPIVXQTFY-NWTFFERCDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03685 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 ! octanoyl-CoA relationship: has_functional_parent CHEBI:37107 ! 7-methyl-3-oxooctanoic acid [Term] id: CHEBI:15507 name: beta-alanyl-CoA alt_id: CHEBI:10346 alt_id: CHEBI:12391 alt_id: CHEBI:22825 def: "The S-(beta-alanyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanyl-CoA" EXACT [KEGG COMPOUND:] synonym: "beta-alanyl-CoA" EXACT [ChEBI:] synonym: "C24H41N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RUWSXZUPLIXLGD-HWPFTYTHDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02335 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57362 ! beta-alanyl-CoA(3-) [Term] id: CHEBI:15508 name: gamma-linolenoyl-CoA alt_id: CHEBI:10574 alt_id: CHEBI:12405 alt_id: CHEBI:24198 def: "An acyl-CoA compound having a gamma-linolenoyl group attached to the sulphur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H64N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "gamma-Linolenoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XZQYPTBYQYZGRU-SSCVPRGBDT" RELATED InChIKey [ChEBI:] synonym: "S-[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]-coenzyme A" RELATED [ChEBI:] xref: KEGG COMPOUND:C03035 "KEGG COMPOUND" is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:28661 ! gamma-linolenic acid relationship: is_conjugate_acid_of CHEBI:57363 ! gamma-linolenoyl-CoA(4-) [Term] id: CHEBI:15509 name: 2-succinylbenzoyl-CoA alt_id: CHEBI:12700 alt_id: CHEBI:1279 alt_id: CHEBI:12836 alt_id: CHEBI:19779 def: "The S-(2-succinylbenzoyl) derivative of coenzyme A." [] synonym: "2-Succinylbenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-Succinylbenzoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxypropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)" RELATED [ChemIDplus:] synonym: "InChI=1/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1/f/h34-35,42,48-49,51,53H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AVOVYFCDODUXLY-ADYVQBNODV" RELATED InChIKey [ChEBI:] synonym: "o-Succinylbenzoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "ortho-Succinylbenzoyl-coa" RELATED [ChemIDplus:] synonym: "Succinylbenzoyl-CoA" RELATED [KEGG COMPOUND:] xref: ChemIDplus:72471-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C03160 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:44788 ! 2-succinylbenzoic acid relationship: is_conjugate_acid_of CHEBI:57364 ! 2-succinylbenzoyl-CoA(5-) [Term] id: CHEBI:15510 name: 5-hydroxy-2-furoyl-CoA alt_id: CHEBI:12736 alt_id: CHEBI:22017 alt_id: CHEBI:8935 def: "The S-(5-hydroxy-2-furoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-hydroxyfuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IDJHMFITFRNMIE-OKWBOVOGDG" RELATED InChIKey [ChEBI:] synonym: "S-(5-Hydroxy-2-furoyl)-CoA" RELATED [KEGG COMPOUND:] synonym: "S-(5-hydroxy-2-furoyl)-CoA" RELATED [ChEBI:] xref: KEGG COMPOUND:C03724 "KEGG COMPOUND" is_a: CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:15474 ! 2-furoyl-CoA relationship: is_conjugate_acid_of CHEBI:57365 ! 5-hydroxy-2-furoyl-CoA(5-) [Term] id: CHEBI:15511 name: trans-feruloyl-CoA alt_id: CHEBI:12881 alt_id: CHEBI:24033 alt_id: CHEBI:5047 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "feruloyl-CoA" RELATED [ChEBI:] synonym: "InChI=1/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXZVJQQDAJGSO-XFQUCJGBDR" RELATED InChIKey [ChEBI:] synonym: "trans-4-hydroxy-3-methoxycinnamoyl-CoA" RELATED [ChEBI:] synonym: "trans-feruloyl-CoA" EXACT [ChEBI:] synonym: "trans-feruloyl-CoA" EXACT [UniProt:] synonym: "trans-Feruloyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00406 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:15512 name: L-3-aminobutanoyl-CoA alt_id: CHEBI:13060 alt_id: CHEBI:21209 alt_id: CHEBI:6168 def: "The S-(L-3-aminobutanoyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CCSDHAPTHIKZLY-SAMFMGAHDD" RELATED InChIKey [ChEBI:] synonym: "L-3-Aminobutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "L-3-aminobutyryl-CoA" RELATED [UniProt:] xref: KEGG COMPOUND:C05231 "KEGG COMPOUND" is_a: CHEBI:28317 ! 3-aminobutanoyl-CoA relationship: is_conjugate_acid_of CHEBI:57366 ! L-3-aminobutanoyl-CoA(3-) [Term] id: CHEBI:15513 name: acryloyl-CoA alt_id: CHEBI:13722 alt_id: CHEBI:26301 alt_id: CHEBI:8488 def: "The S-acryloyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Acryloyl-coa" EXACT [ChEBI:] synonym: "Acryloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Acryloyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Acrylyl-coa" RELATED [ChemIDplus:] synonym: "Acrylyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24H38N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-2-propenoate" RELATED [ChemIDplus:] synonym: "InChI=1/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1/f/h26-27,37-38,40,42H,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=POODSGUMUCVRTR-PZQBFSIPDB" RELATED InChIKey [ChEBI:] synonym: "Propenoyl-CoA" RELATED [KEGG COMPOUND:] xref: Beilstein:78117 "Beilstein Registry Number" xref: ChEBI:c0150 "UM-BBD compID" xref: ChemIDplus:5776-58-9 "CAS Registry Number" xref: KEGG COMPOUND:C00894 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:18308 ! acrylic acid relationship: is_conjugate_acid_of CHEBI:57367 ! acryloyl-CoA(4-) [Term] id: CHEBI:15514 name: arachidonoyl-CoA alt_id: CHEBI:13853 alt_id: CHEBI:13854 alt_id: CHEBI:22611 alt_id: CHEBI:22613 alt_id: CHEBI:2800 def: "The S-arachidonoyl derivative of coenzyme A." [] synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Arachidonoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Arachidonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C41H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1/f/h43-44,54-55,57,59H,42H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDEPVTUUCBFJIW-ZSWRTYELDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:17046-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C02249 "KEGG COMPOUND" is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57368 ! arachidonoyl-CoA(4-) [Term] id: CHEBI:15515 name: benzoyl-CoA alt_id: CHEBI:13882 alt_id: CHEBI:13883 alt_id: CHEBI:22735 alt_id: CHEBI:8952 def: "The S-benzoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVJTUNLALKRNO-RVXHXRGRDE" RELATED InChIKey [ChEBI:] synonym: "S-Benzoate coenzyme A" RELATED [KEGG COMPOUND:] xref: ChEBI:c0119 "UM-BBD compID" xref: KEGG COMPOUND:6756-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C00512 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57369 ! benzoyl-CoA(4-) [Term] id: CHEBI:15516 name: biotinyl-CoA alt_id: CHEBI:13908 alt_id: CHEBI:22886 alt_id: CHEBI:3111 def: "The S-biotinyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CS[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "Biotinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H50N9O18P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1/f/h33-34,38-39,47-48,50,52H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNMONPKUDXWVKE-SOPJIMSWDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01894 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57370 ! biotinyl-CoA(4-) [Term] id: CHEBI:15517 name: butyryl-CoA alt_id: CHEBI:13926 alt_id: CHEBI:22953 alt_id: CHEBI:22973 alt_id: CHEBI:3235 def: "The S-butyryl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Butyryl-coa" EXACT [ChemIDplus:] synonym: "Butyryl-CoA" EXACT [UM-BBD:] synonym: "Butyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "C25H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-butanoate" RELATED [ChemIDplus:] synonym: "InChI=1/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CRFNGMNYKDXRTN-INTNGWMXDZ" RELATED InChIKey [ChEBI:] xref: ChEBI:c0023 "UM-BBD compID" xref: ChemIDplus:2140-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C00136 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:57371 ! butyryl-CoA(4-) [Term] id: CHEBI:15518 name: caffeoyl-CoA alt_id: CHEBI:13930 alt_id: CHEBI:22983 alt_id: CHEBI:3296 def: "A 2-enoyl-CoA that has formula C30H42N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyacryloyl-CoA" RELATED [ChEBI:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "C30H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caffeoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,45-46,48,50H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHRGJMIMHCLHRG-QWWFGFCUDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00323 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:36281 ! caffeic acid relationship: is_conjugate_acid_of CHEBI:57372 ! caffeoyl-CoA(4-) [Term] id: CHEBI:15519 name: choloyl-CoA alt_id: CHEBI:13988 alt_id: CHEBI:3671 alt_id: CHEBI:37644 def: "A steroidal acyl-CoA that has formula C45H74N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA" RELATED [ChEBI:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C45H74N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Choloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1/f/h47-48,61-62,64,66H,46H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKWNOTQHFKYUNU-COAORBPZDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01794 "KEGG COMPOUND" is_a: CHEBI:52135 ! steroidal acyl-CoA relationship: has_functional_parent CHEBI:16359 ! cholic acid relationship: is_conjugate_acid_of CHEBI:57373 ! choloyl-CoA(4-) [Term] id: CHEBI:15520 name: cyclohexa-1,5-diene-1-carbonyl-CoA alt_id: CHEBI:14048 alt_id: CHEBI:14049 alt_id: CHEBI:22023 alt_id: CHEBI:23460 alt_id: CHEBI:8938 def: "A 2-enoyl-CoA that has formula C28H42N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:] synonym: "cyclohex-1,5-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1,5-diene-1-carboxyl-CoA" RELATED [UM-BBD:] synonym: "cyclohex-1,5-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "cyclohex-1,5-dienecarboxyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohexa-1,5-diene-1-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "cyclohexa-1,5-diene-1-carbonyl-coenzymeA" RELATED [ChEBI:] synonym: "Cyclohexa-1,5-dienecarbonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IHXBZDHPKCDGKN-RVXHXRGRDI" RELATED InChIKey [ChEBI:] synonym: "S-1,5-Cyclohexadiene-1-carboxylate coenzymeA" RELATED [KEGG COMPOUND:] xref: ChEBI:c0212 "UM-BBD compID" xref: KEGG COMPOUND:148471-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C06322 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:49262 ! cyclohexa-1,5-diene-1-carboxylic acid relationship: is_conjugate_acid_of CHEBI:57374 ! cyclohexa-1,5-diene-1-carbonyl-CoA(4-) [Term] id: CHEBI:15521 name: lauroyl-CoA alt_id: CHEBI:14188 alt_id: CHEBI:14501 alt_id: CHEBI:25014 alt_id: CHEBI:41874 alt_id: CHEBI:6392 def: "An acyl-CoA that has formula C33H58N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H58N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-dodecanoate" RELATED [ChemIDplus:] synonym: "Dodecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YMCXGHLSVALICC-UCLVZUQDDZ" RELATED InChIKey [ChEBI:] synonym: "Lauroyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Lauroyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Lauroyl-coenzyme A" RELATED [ChemIDplus:] xref: ChEBI:c0567 "UM-BBD compID" xref: ChemIDplus:6244-92-4 "CAS Registry Number" xref: KEGG COMPOUND:6244-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C01832 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:30805 ! lauric acid relationship: is_conjugate_acid_of CHEBI:57375 ! lauroyl-CoA(4-) [Term] id: CHEBI:15522 name: formyl-CoA alt_id: CHEBI:14282 alt_id: CHEBI:24092 alt_id: CHEBI:49609 alt_id: CHEBI:5150 def: "The S-formyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C22H36N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1/f/h24-25,35-36,38,40H,23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SXMOKYXNAPLNCW-JNTJMMMADC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00798 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57376 ! formyl-CoA(4-) [Term] id: CHEBI:15523 name: geranoyl-CoA alt_id: CHEBI:14298 alt_id: CHEBI:24222 alt_id: CHEBI:5330 def: "The S-geranoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2E)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Geranoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FWLPCGPDGSQPGT-SLCBZJKADZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01920 "KEGG COMPOUND" is_a: CHEBI:27803 ! cis-2-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57377 ! geranoyl-CoA(4-) [Term] id: CHEBI:15524 name: glutaryl-CoA alt_id: CHEBI:14326 alt_id: CHEBI:24332 alt_id: CHEBI:5436 def: "The S-glutaryl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxybutanoyl-CoA" RELATED [ChEBI:] synonym: "C26H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Glutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1/f/h28-29,35,41-42,44,46H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SYKWLIJQEHRDNH-CBSAODNRDH" RELATED InChIKey [ChEBI:] xref: ChEBI:c0222 "UM-BBD compID" xref: KEGG COMPOUND:103192-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C00527 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: is_conjugate_acid_of CHEBI:57378 ! glutaryl-CoA(5-) [Term] id: CHEBI:15525 name: palmitoyl-CoA alt_id: CHEBI:14397 alt_id: CHEBI:14732 alt_id: CHEBI:24543 alt_id: CHEBI:7898 def: "A long-chain acyl-CoA that has formula C37H66N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-hexadecanoate" RELATED [ChemIDplus:] synonym: "Hexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1/f/h39-40,50-51,53,55H,38H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNBKLUUYKPBKDU-MEYRNACJDZ" RELATED InChIKey [ChEBI:] synonym: "Palmitoyl coenzyme A" RELATED [ChemIDplus:] synonym: "Palmitoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "S-Palmitoylcoenzyme A" RELATED [ChemIDplus:] xref: Beilstein:78534 "Beilstein Registry Number" xref: ChemIDplus:1763-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C00154 "KEGG COMPOUND" is_a: CHEBI:33184 ! long-chain acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:15756 ! palmitic acid relationship: is_conjugate_acid_of CHEBI:57379 ! palmitoyl-CoA(4-) [Term] id: CHEBI:15527 name: icosanoyl-CoA alt_id: CHEBI:14432 alt_id: CHEBI:23900 alt_id: CHEBI:4763 def: "The S-icosanoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H74N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Eicosanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Icosanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1/f/h43-44,54-55,57,59H,42H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JYLSVNBJLYCSSW-ITQKFDIXDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02041 "KEGG COMPOUND" is_a: CHEBI:33184 ! long-chain acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:15528 name: itaconyl-CoA alt_id: CHEBI:14485 alt_id: CHEBI:24934 alt_id: CHEBI:6075 def: "The S-itaconyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,39,41-42,44,46H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NFVGYLGSSJPRKW-DJXCYJDRDN" RELATED InChIKey [ChEBI:] synonym: "Itaconyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00531 "KEGG COMPOUND" is_a: CHEBI:20012 ! 3-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57381 ! itaconyl-CoA(5-) [Term] id: CHEBI:15529 name: lactoyl-CoA alt_id: CHEBI:14499 alt_id: CHEBI:25008 alt_id: CHEBI:6356 def: "The S-lactyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1/f/h26-27,38-39,41,43H,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VIWKEBOLLIEAIL-SSRULFHYDH" RELATED InChIKey [ChEBI:] synonym: "Lactoyl-CoA" EXACT [KEGG COMPOUND:] xref: ChEBI:c0151 "UM-BBD compID" xref: KEGG COMPOUND:C00827 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57382 ! lactoyl-CoA(4-) [Term] id: CHEBI:15530 name: linoleoyl-CoA alt_id: CHEBI:14516 alt_id: CHEBI:25049 alt_id: CHEBI:6480 def: "The S-linoleoyl derivative of coenzyme A." [] synonym: "(9Z,12Z)-Octadecadienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YECLLIMZHNYFCK-LXGXYQREDI" RELATED InChIKey [ChEBI:] synonym: "Linoleoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02050 "KEGG COMPOUND" is_a: CHEBI:51006 ! dehydroacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57383 ! linoleoyl-CoA(4-) [Term] id: CHEBI:15531 name: malonyl-CoA alt_id: CHEBI:14565 alt_id: CHEBI:25135 alt_id: CHEBI:43979 alt_id: CHEBI:6661 def: "The S-malonyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1/f/h26-27,33,39-40,42,44H,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTYOQGRJFJAKNA-HZYROUIXDD" RELATED InChIKey [ChEBI:] synonym: "Malonyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Malonyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:524-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C00083 "KEGG COMPOUND" is_a: CHEBI:25136 ! malonyl-CoAs relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57384 ! malonyl-CoA(4-) [Term] id: CHEBI:15532 name: myristoyl-CoA alt_id: CHEBI:14637 alt_id: CHEBI:15218 alt_id: CHEBI:26898 alt_id: CHEBI:52969 alt_id: CHEBI:9475 def: "An acyl-CoA compound having a tetradecanoyl group attached to the sulfur atom." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H62N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,48-49,51,53H,36H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAFKXOFBZQTQE-GLTUGWJXDB" RELATED InChIKey [ChEBI:] synonym: "Myristoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Tetradecanoyl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02593 "KEGG COMPOUND" xref: LIPID MAPS:LMFA07050008 "LIPID MAPS instance" is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:28875 ! myristic acid relationship: is_conjugate_acid_of CHEBI:57385 ! myristoyl-CoA(4-) [Term] id: CHEBI:15533 name: octanoyl-CoA alt_id: CHEBI:14681 alt_id: CHEBI:25651 alt_id: CHEBI:41542 alt_id: CHEBI:7724 def: "The S-octanoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H50N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-octanoate" RELATED [ChemIDplus:] synonym: "InChI=1/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMZYOXOBSXMII-WXBBAMDSDG" RELATED InChIKey [ChEBI:] synonym: "Octanoyl-coa" EXACT [ChemIDplus:] synonym: "Octanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Octanoyl-coenzyme A" RELATED [ChemIDplus:] xref: Beilstein:6562085 "Beilstein Registry Number" xref: ChEBI:c0048 "UM-BBD compID" xref: ChemIDplus:1264-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C01944 "KEGG COMPOUND" xref: UM-BBD:c0048 "UM-BBD compID" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:28837 ! octanoic acid relationship: is_conjugate_acid_of CHEBI:57386 ! octanoyl-CoA(4-) [Term] id: CHEBI:15534 name: oleoyl-CoA alt_id: CHEBI:14685 alt_id: CHEBI:25668 alt_id: CHEBI:7743 def: "The S-oleoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H68N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDUHQPOXLUAVEE-HMJCPQJIDV" RELATED InChIKey [ChEBI:] synonym: "Oleoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Oleoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "S-Oleoylcoenzyme A" RELATED [ChemIDplus:] xref: ChemIDplus:1716-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C00510 "KEGG COMPOUND" is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57387 ! oleoyl-CoA(4-) [Term] id: CHEBI:15535 name: oxalyl-CoA alt_id: CHEBI:14707 alt_id: CHEBI:25738 alt_id: CHEBI:49814 alt_id: CHEBI:7817 def: "The S-oxalyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(oxalylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1/f/h25-26,35,38-39,41,43H,24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXMZFTWJVBUHP-AJUPBUNUDQ" RELATED InChIKey [ChEBI:] synonym: "Oxalyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00313 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57388 ! oxalyl-CoA(5-) [Term] id: CHEBI:15536 name: pentanoyl-CoA alt_id: CHEBI:14752 alt_id: CHEBI:25893 alt_id: CHEBI:7981 def: "The S-pentanoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RXUATCUKICAIOA-ZMMOAUCADE" RELATED InChIKey [ChEBI:] synonym: "Pentanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "pentanoyl-coenzyme A" RELATED [ChEBI:] synonym: "valeryl-CoA" RELATED [ChEBI:] xref: KEGG COMPOUND:C00888 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:57389 ! pentanoyl-CoA(4-) [Term] id: CHEBI:15537 name: phenylacetyl-CoA alt_id: CHEBI:14780 alt_id: CHEBI:25980 alt_id: CHEBI:8086 def: "The S-phenylacetyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(benzeneacetate)" RELATED [ChemIDplus:] synonym: "InChI=1/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIGIFDRJFZYEEQ-WXBBAMDSDT" RELATED InChIKey [ChEBI:] synonym: "Phenylacetyl-coa" EXACT [ChemIDplus:] synonym: "Phenylacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Phenylacetyl-coenzyme A" RELATED [ChemIDplus:] xref: ChemIDplus:7532-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C00582 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15351 ! acetyl-CoA relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid relationship: is_conjugate_acid_of CHEBI:57390 ! phenylacetyl-CoA(4-) [Term] id: CHEBI:15538 name: phytanoyl-CoA alt_id: CHEBI:14835 alt_id: CHEBI:26113 alt_id: CHEBI:8190 def: "The S-phytanoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H74N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1/f/h43-44,54-55,57,59H,42H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NRJQGHHZMSOUEN-TYFLOGMRDR" RELATED InChIKey [ChEBI:] synonym: "Phytanoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02060 "KEGG COMPOUND" is_a: CHEBI:18100 ! multi-methyl-branched acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:16285 ! phytanic acid relationship: is_conjugate_acid_of CHEBI:57391 ! phytanoyl-CoA(4-) [Term] id: CHEBI:15539 name: propionyl-CoA alt_id: CHEBI:14904 alt_id: CHEBI:14907 alt_id: CHEBI:26295 alt_id: CHEBI:8479 def: "The S-propionyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1/f/h26-27,37-38,40,42H,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAQREVBBADEHPA-PZQBFSIPDK" RELATED InChIKey [ChEBI:] synonym: "Propanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Propionyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Propionyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Propionyl-coenzyme A" RELATED [ChemIDplus:] synonym: "S-Propionylcoenzyme A" RELATED [ChemIDplus:] xref: ChEBI:c0363 "UM-BBD compID" xref: ChemIDplus:317-66-8 "CAS Registry Number" xref: KEGG COMPOUND:317-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C00100 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:57392 ! propionyl-CoA(4-) [Term] id: CHEBI:15540 name: sinapoyl-CoA alt_id: CHEBI:15087 alt_id: CHEBI:26686 alt_id: CHEBI:9155 def: "The S-sinapoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA" RELATED [ChEBI:] synonym: "C32H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1/f/h34-35,46-47,49,51H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RBFUWESMWRUGFY-QLLBRUCADR" RELATED InChIKey [ChEBI:] synonym: "Sinapoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00411 "KEGG COMPOUND" is_a: CHEBI:19573 ! 2-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57393 ! sinapoyl-CoA(4-) [Term] id: CHEBI:15541 name: stearoyl-CoA alt_id: CHEBI:15107 alt_id: CHEBI:26754 alt_id: CHEBI:9256 def: "The S-stearoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H70N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIARJEKBADXQJG-BVQVSYNUDU" RELATED InChIKey [ChEBI:] synonym: "Stearoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Stearyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Stearyl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:362-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C00412 "KEGG COMPOUND" is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57394 ! stearoyl-CoA(4-) [Term] id: CHEBI:15542 name: thiophene-2-carbonyl-CoA alt_id: CHEBI:15238 alt_id: CHEBI:26972 alt_id: CHEBI:9562 def: "The S-thiophene-2-carbonyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=APTYNAZODMUFPO-FBNLXPOHDA" RELATED InChIKey [ChEBI:] synonym: "Thiophene-2-carbonyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C07347 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:57395 ! thiophene-2-carbonyl-CoA(4-) [Term] id: CHEBI:15543 name: vinylacetyl-CoA alt_id: CHEBI:15311 alt_id: CHEBI:27294 alt_id: CHEBI:9991 def: "The S-vinylacetyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Butenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "but-3-enoyl-CoA" RELATED [ChEBI:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UATIGEHITDTAGF-INTNGWMXDA" RELATED InChIKey [ChEBI:] synonym: "Vinylacetyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02331 "KEGG COMPOUND" is_a: CHEBI:22961 ! butenoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:15544 name: prostaglandin E1 alt_id: CHEBI:108130 alt_id: CHEBI:10820 alt_id: CHEBI:142 alt_id: CHEBI:26322 def: "A prostaglandins E that has formula C20H34O5." [] synonym: "(11alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid" RELATED [ChemIDplus:] synonym: "(13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11alpha,15alpha-dihydroxy-9-oxo-13-trans-prostenoic acid" RELATED [ChemIDplus:] synonym: "alprostadil" RELATED INN [WHO MedNet:] synonym: "alprostadil" RELATED INN [KEGG DRUG:] synonym: "Alprostadil" RELATED [KEGG COMPOUND:] synonym: "alprostadilum" RELATED INN [ChemIDplus:] synonym: "Befar" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caverject" RELATED BRAND_NAME [DrugBank:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Edex" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=GMVPRGQOIOIIMI-IJVTXSQGDV" RELATED InChIKey [ChEBI:] synonym: "Muse" RELATED BRAND_NAME [DrugBank:] synonym: "PGE-1" RELATED [ChemIDplus:] synonym: "PGE1" RELATED [ChEBI:] synonym: "Prostaglandin E1" EXACT [KEGG COMPOUND:] synonym: "Prostin VR" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:2061617 "Beilstein Registry Number" xref: ChemIDplus:745-65-3 "CAS Registry Number" xref: DrugBank:DB00770 "DrugBank" xref: KEGG COMPOUND:745-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C04741 "KEGG COMPOUND" xref: KEGG DRUG:D00180 "KEGG DRUG" xref: LIPID MAPS:LMFA03010134 "LIPID MAPS instance" is_a: CHEBI:26338 ! prostaglandins E relationship: is_conjugate_acid_of CHEBI:57397 ! prostaglandin E1(1-) [Term] id: CHEBI:15545 name: prostaglandin A1 alt_id: CHEBI:10821 alt_id: CHEBI:143 alt_id: CHEBI:26314 def: "A prostaglandins A that has formula C20H32O4." [] synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoic acid" RELATED [UniProt:] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGKHCLZFGPIKKU-WMTZLNFCDJ" RELATED InChIKey [ChEBI:] synonym: "PGA1" RELATED [ChEBI:] synonym: "PGA1" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin A1" EXACT [KEGG COMPOUND:] xref: ChemIDplus:14152-28-4 "CAS Registry Number" xref: KEGG COMPOUND:14152-28-4 "CAS Registry Number" xref: KEGG COMPOUND:C04685 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010005 "LIPID MAPS instance" is_a: CHEBI:26334 ! prostaglandins A relationship: is_conjugate_acid_of CHEBI:57398 ! prostaglandin A1(1-) [Term] id: CHEBI:15546 name: prostaglandin C1 alt_id: CHEBI:10822 alt_id: CHEBI:144 alt_id: CHEBI:26318 def: "A prostaglandins C that has formula C20H32O4." [] synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" RELATED [UniProt:] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=PUIBPGHAXSCVRF-UXXZAHNSDJ" RELATED InChIKey [ChEBI:] synonym: "PGC1" RELATED [ChEBI:] synonym: "Prostaglandin C1" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:35687-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C04686 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010160 "LIPID MAPS instance" is_a: CHEBI:26336 ! prostaglandins C relationship: is_conjugate_acid_of CHEBI:57399 ! prostaglandin C1(1-) [Term] id: CHEBI:15547 name: 15-dehydro-prostaglandin E2 alt_id: CHEBI:10908 alt_id: CHEBI:10917 alt_id: CHEBI:18588 alt_id: CHEBI:243 alt_id: CHEBI:247 def: "A prostaglandins E that has formula C20H30O5." [] synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-deoxy-15-oxo-prostaglandin E2" RELATED [ChEBI:] synonym: "15-Keto-PGE2" RELATED [LIPID MAPS:] synonym: "15-Keto-prostaglandin E2" RELATED [ChemIDplus:] synonym: "15-Ketoprostaglandin E2" RELATED [ChemIDplus:] synonym: "15-Oxo-PGE2" RELATED [ChemIDplus:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=YRTJDWROBKPZNV-YRSJSCFZDG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26441-05-4 "CAS Registry Number" xref: KEGG COMPOUND:C04707 "KEGG COMPOUND" xref: KEGG COMPOUND:C04743 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010030 "LIPID MAPS instance" is_a: CHEBI:26338 ! prostaglandins E relationship: has_functional_parent CHEBI:15551 ! prostaglandin E2 relationship: is_conjugate_acid_of CHEBI:57400 ! 15-dehydro-prostaglandin E2(1-) [Term] id: CHEBI:15548 name: 15-dehydro-prostaglandin E1 alt_id: CHEBI:10823 alt_id: CHEBI:145 def: "A prostaglandins E that has formula C20H32O5." [] synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid" RELATED [UniProt:] synonym: "(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXPBDCBTMSKCKZ-JTEXPYKADQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04654 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010146 "LIPID MAPS instance" is_a: CHEBI:26338 ! prostaglandins E relationship: has_functional_parent CHEBI:15544 ! prostaglandin E1 relationship: is_conjugate_acid_of CHEBI:57401 ! 15-dehydro-prostaglandin E1(1-) [Term] id: CHEBI:15550 name: 13,14-dihydro-15-oxo-prostaglandin E2 alt_id: CHEBI:10909 alt_id: CHEBI:244 def: "The 13,14-dihydro derivative of 15-oxo-prostaglandin E2." [] synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate" RELATED [KEGG COMPOUND:] synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13,14-Dihydro-15-keto-PGE2" RELATED [ChemIDplus:] synonym: "13,14-dihydro-15-keto-PGE2" RELATED [LIPID MAPS:] synonym: "13,14-Dihydro-15-ketoprostaglandin E2" RELATED [ChemIDplus:] synonym: "15-Keto-13,14-dihydro-PGE2" RELATED [ChemIDplus:] synonym: "15-Keto-13,14-dihydroprostaglandin E2" RELATED [ChemIDplus:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUJMXIQZWPZMNQ-RZVJWOFSDT" RELATED InChIKey [ChEBI:] synonym: "KH(2)PGE(2)" RELATED [ChemIDplus:] synonym: "PGEM" RELATED [ChemIDplus:] xref: ChemIDplus:363-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C04671 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010031 "LIPID MAPS instance" is_a: CHEBI:26338 ! prostaglandins E relationship: has_functional_parent CHEBI:15551 ! prostaglandin E2 relationship: is_conjugate_acid_of CHEBI:57402 ! 13,14-dihydro-15-oxo-prostaglandin E2(1-) [Term] id: CHEBI:15551 name: prostaglandin E2 alt_id: CHEBI:10910 alt_id: CHEBI:10911 alt_id: CHEBI:114125 alt_id: CHEBI:26323 alt_id: CHEBI:8512 def: "A prostaglandins E that has formula C20H32O5." [] synonym: "(15S)-prostaglandin E2" RELATED [ChemIDplus:] synonym: "(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:] synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid" RELATED [ChemIDplus:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cervidil" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Dinoproston" RELATED [ChemIDplus:] synonym: "dinoprostona" RELATED INN [ChemIDplus:] synonym: "dinoprostone" RELATED INN [KEGG DRUG:] synonym: "Dinoprostone" RELATED [KEGG COMPOUND:] synonym: "dinoprostonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEYBRNLFEZDVAW-BYBMZJNJDB" RELATED InChIKey [ChEBI:] synonym: "PGE2" RELATED [ChemIDplus:] synonym: "Prepidil" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Propess" RELATED BRAND_NAME [DrugBank:] synonym: "Prostaglandin E2" EXACT [KEGG COMPOUND:] synonym: "Prostin E2" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:2224724 "Beilstein Registry Number" xref: ChemIDplus:363-24-6 "CAS Registry Number" xref: DrugBank:DB00917 "DrugBank" xref: KEGG COMPOUND:363-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C00584 "KEGG COMPOUND" xref: KEGG DRUG:D00079 "KEGG DRUG" xref: LIPID MAPS:LMFA03010003 "LIPID MAPS instance" xref: Patent:DE2011969 "Patent" xref: Patent:GB851827 "Patent" xref: Patent:NL6505799 "Patent" xref: Patent:US3598858 "Patent" is_a: CHEBI:26338 ! prostaglandins E relationship: has_role CHEBI:36063 ! oxytocic [Term] id: CHEBI:15552 name: prostaglandin I2 alt_id: CHEBI:10912 alt_id: CHEBI:245 alt_id: CHEBI:26331 alt_id: CHEBI:275331 def: "A prostaglandins I that has formula C20H32O5." [] synonym: "(5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Epoprostenol" RELATED [KEGG COMPOUND:] synonym: "Flolan" RELATED [ChemIDplus:] synonym: "InChI=1/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=KAQKFAOMNZTLHT-MVMWDFMBDN" RELATED InChIKey [ChEBI:] synonym: "PGI2" RELATED [ChEBI:] synonym: "PGI2" RELATED [KEGG COMPOUND:] synonym: "PGX" RELATED [ChemIDplus:] synonym: "Prostacyclin" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin I2" EXACT [KEGG COMPOUND:] synonym: "prostaglandin X" RELATED [ChemIDplus:] synonym: "Vasocyclin" RELATED [ChemIDplus:] xref: ChemIDplus:1690090 "Beilstein Registry Number" xref: ChemIDplus:35121-78-9 "CAS Registry Number" xref: KEGG COMPOUND:35121-78-9 "CAS Registry Number" xref: KEGG COMPOUND:C01312 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010087 "LIPID MAPS instance" is_a: CHEBI:26345 ! prostaglandins I relationship: is_conjugate_acid_of CHEBI:57403 ! prostaglandin I2(1-) [Term] id: CHEBI:15553 name: prostaglandin F2alpha alt_id: CHEBI:10913 alt_id: CHEBI:155033 alt_id: CHEBI:26327 alt_id: CHEBI:8516 def: "A prostaglandins Falpha that has formula C20H34O5." [] synonym: "(+)-Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid" RELATED [KEGG COMPOUND:] synonym: "9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "9a,11a-PGF2" RELATED [KEGG COMPOUND:] synonym: "Amoglandin" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cyclosin" RELATED [KEGG COMPOUND:] synonym: "Dinoprost" RELATED [KEGG COMPOUND:] synonym: "Enzaprost" RELATED [KEGG COMPOUND:] synonym: "Enzaprost F" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-VNPGCWOVDY" RELATED InChIKey [ChEBI:] synonym: "l-PGF2-alpha" RELATED [ChemIDplus:] synonym: "l-Prostaglandin F2-alpha" RELATED [ChemIDplus:] synonym: "Panacelan" RELATED [KEGG COMPOUND:] synonym: "PGF2a" RELATED [KEGG COMPOUND:] synonym: "PGF2alpha" RELATED [ChEBI:] synonym: "Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2alpha" EXACT [KEGG COMPOUND:] synonym: "Prostin F 2 alpha" RELATED [KEGG COMPOUND:] synonym: "Protamodin" RELATED [KEGG COMPOUND:] synonym: "U 14583" RELATED [KEGG COMPOUND:] xref: Beilstein:2225571 "Beilstein Registry Number" xref: KEGG COMPOUND:551-11-1 "CAS Registry Number" xref: KEGG COMPOUND:C00639 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010002 "LIPID MAPS instance" is_a: CHEBI:36066 ! prostaglandins Falpha relationship: is_conjugate_acid_of CHEBI:57404 ! prostaglandin F2alpha(1-) [Term] id: CHEBI:15554 name: prostaglandin H2 alt_id: CHEBI:10914 alt_id: CHEBI:14909 alt_id: CHEBI:26330 alt_id: CHEBI:8520 def: "A prostaglandins H that has formula C20H32O5." [] synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15-hydroxyprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:] synonym: "9,11-Epoxymethano-pgh2" RELATED [ChemIDplus:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YIBNHAJFJUQSRA-IRKHKDSVDV" RELATED InChIKey [ChEBI:] synonym: "PGH2" RELATED [ChEBI:] synonym: "Prostaglandin H2" EXACT [KEGG COMPOUND:] xref: Beilstein:1598632 "Beilstein Registry Number" xref: ChemIDplus:42935-17-1 "CAS Registry Number" xref: KEGG COMPOUND:42935-17-1 "CAS Registry Number" xref: KEGG COMPOUND:C00427 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010010 "LIPID MAPS instance" is_a: CHEBI:26344 ! prostaglandins H relationship: is_conjugate_acid_of CHEBI:57405 ! prostaglandin H2(1-) [Term] id: CHEBI:15555 name: prostaglandin D2 alt_id: CHEBI:10916 alt_id: CHEBI:246 alt_id: CHEBI:26321 def: "A prostaglandins D that has formula C20H32O5." [] synonym: "(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-Dehydroprostaglandin F2-alpha" RELATED [ChemIDplus:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHMBVRSPMRCCGG-PGEAAQQGDG" RELATED InChIKey [ChEBI:] synonym: "PGD2" RELATED [ChEBI:] synonym: "Prostaglandin D2" EXACT [KEGG COMPOUND:] xref: ChemIDplus:41598-07-6 "CAS Registry Number" xref: KEGG COMPOUND:41598-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C00696 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010004 "LIPID MAPS instance" is_a: CHEBI:26337 ! prostaglandins D relationship: is_conjugate_acid_of CHEBI:57406 ! prostaglandin D2(1-) [Term] id: CHEBI:15556 name: 15-dehydro-prostaglandin I2 alt_id: CHEBI:10918 alt_id: CHEBI:18591 alt_id: CHEBI:248 def: "A prostaglandins I that has formula C20H30O5." [] synonym: "(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-deoxy-15-oxo-prostaglandin I2" RELATED [ChEBI:] synonym: "15-keto PGI2" RELATED [ChEBI:] synonym: "15-Keto-pgi2" RELATED [ChemIDplus:] synonym: "15-Ketoprostaglandin I2" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLHGWBUIYKBPM-ADILYZJJDQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100311-07-7 "CAS Registry Number" xref: KEGG COMPOUND:C04835 "KEGG COMPOUND" is_a: CHEBI:26345 ! prostaglandins I relationship: has_functional_parent CHEBI:15552 ! prostaglandin I2 relationship: is_conjugate_acid_of CHEBI:57407 ! 15-dehydro-prostaglandin I2(1-) [Term] id: CHEBI:15557 name: 15-dehydro-prostaglandin D2 alt_id: CHEBI:10919 alt_id: CHEBI:18592 alt_id: CHEBI:249 def: "The 15-dehydro derivative of prostaglandin D2." [] synonym: "(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-deoxy-15-oxo-prostaglandin D2" RELATED [ChEBI:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEQAHADLFLAPQL-JBMUWEKZDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04758 "KEGG COMPOUND" is_a: CHEBI:26337 ! prostaglandins D relationship: has_functional_parent CHEBI:15555 ! prostaglandin D2 relationship: is_conjugate_acid_of CHEBI:57408 ! 15-dehydro-prostaglandin D2(1-) [Term] id: CHEBI:15558 name: 15(S)-HETE alt_id: CHEBI:10824 alt_id: CHEBI:147 alt_id: CHEBI:18507 def: "A HETE that has formula C20H32O3." [] synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [ChEBI:] synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate" RELATED [ChEBI:] synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "15S-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSFATNQSLKRBCI-CJQYHZJYDP" RELATED InChIKey [ChEBI:] xref: Beilstein:2470466 "Beilstein Registry Number" xref: KEGG COMPOUND:54845-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C04742 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060001 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:36035 ! icosa-5,8,11,13-tetraenoic acid relationship: is_conjugate_acid_of CHEBI:57409 ! 15(S)-HETE(1-) [Term] id: CHEBI:15559 name: 15-oxo-ETE alt_id: CHEBI:11326 alt_id: CHEBI:19155 alt_id: CHEBI:242147 alt_id: CHEBI:761 def: "An oxo monocarboxylic acid that has formula C20H30O3." [] synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15-Kete" RELATED [ChemIDplus:] synonym: "15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-Oxo-5,8,11-cis-13-trans-icosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-Oxo-ETE" EXACT [LIPID MAPS:] synonym: "15-OxoETE" RELATED [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGJTUEISKATQSM-DCLUQWRYDA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:81416-72-0 "CAS Registry Number" xref: KEGG COMPOUND:81416-72-0 "CAS Registry Number" xref: KEGG COMPOUND:C04577 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060051 "LIPID MAPS instance" is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_functional_parent CHEBI:36035 ! icosa-5,8,11,13-tetraenoic acid relationship: is_conjugate_acid_of CHEBI:57410 ! 15-oxo-ETE(1-) [Term] id: CHEBI:15560 name: (15Z)-12-oxophyto-10,15-dienoic acid alt_id: CHEBI:10825 alt_id: CHEBI:148 alt_id: CHEBI:19141 alt_id: CHEBI:19142 def: "An omega-3 fatty acid that has formula C18H28O3." [] synonym: "(15Z)-12-Oxophyto-10,15-dienoate" RELATED [KEGG COMPOUND:] synonym: "(15Z)-12-Oxophyto-10,15-dienoic acid" EXACT [KEGG COMPOUND:] synonym: "(15Z)-12-oxophyto-10,15-dienoic acid" EXACT [UniProt:] synonym: "12-OPDA" RELATED [KEGG COMPOUND:] synonym: "12-Oxo-10,15(Z)-phytodienoic acid" RELATED [KEGG COMPOUND:] synonym: "12-oxophytodienoic acid" RELATED [ChemIDplus:] synonym: "4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid" RELATED [ChemIDplus:] synonym: "8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid" RELATED [ChemIDplus:] synonym: "8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S),13(S)-12-Oxo-PDA" RELATED [KEGG COMPOUND:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-OFJIPWNVDL" RELATED InChIKey [ChEBI:] synonym: "OPDA" RELATED [ChEBI:] xref: Beilstein:4354678 "Beilstein Registry Number" xref: ChemIDplus:67204-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C01226 "KEGG COMPOUND" is_a: CHEBI:25681 ! omega-3 fatty acid is_a: CHEBI:25754 ! oxo carboxylic acid is_a: CHEBI:27208 ! unsaturated fatty acid is_a: CHEBI:35744 ! carbocyclic fatty acid relationship: is_conjugate_acid_of CHEBI:57411 ! (15Z)-12-oxophyto-10,15-dienoate [Term] id: CHEBI:15561 name: cis-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:10458 alt_id: CHEBI:12789 alt_id: CHEBI:23265 alt_id: CHEBI:23271 synonym: "(1R,2S)-rel- 1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "cis-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "cis-1,2-dihydroxy-1,2-dihydronaphthalene" RELATED [UM-BBD:] synonym: "rel-(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10079827 "Beilstein Registry Number" xref: ChemIDplus:31966-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C04314 "KEGG COMPOUND" xref: UM-BBD:c0334 "UM-BBD compID" is_a: CHEBI:28516 ! 1,2-dihydronaphthalene-1,2-diol [Term] id: CHEBI:15562 name: D-threo-isocitrate(3-) alt_id: CHEBI:10827 alt_id: CHEBI:18510 def: "An isocitrate(3-) that has formula C6H5O7." [] synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "D-threo-isocitrate" RELATED [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1/fC6H5O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-GZMROVDEDY" RELATED InChIKey [ChEBI:] synonym: "O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "threo-Ds-isocitrate" RELATED [ChEBI:] xref: ChEBI:C00451 "KEGG COMPOUND" is_a: CHEBI:16087 ! isocitrate(3-) relationship: is_conjugate_base_of CHEBI:151 ! D-threo-isocitric acid relationship: is_enantiomer_of CHEBI:30896 ! L-threo-isocitrate(3-) [Term] id: CHEBI:15563 name: D-erythro-isocitrate(3-) alt_id: CHEBI:10830 alt_id: CHEBI:18514 def: "An isocitrate(3-) that has formula C6H5O7." [] synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1/fC6H5O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-AZAUAXEHDH" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "threo-DS-isocitrate" RELATED [IUBMB:] xref: ChEBI:C04617 "KEGG COMPOUND" is_a: CHEBI:16087 ! isocitrate(3-) relationship: is_conjugate_base_of CHEBI:160 ! D-erythro-isocitric acid relationship: is_enantiomer_of CHEBI:30897 ! L-erythro-isocitrate(3-) [Term] id: CHEBI:15564 name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid alt_id: CHEBI:10828 alt_id: CHEBI:10892 alt_id: CHEBI:12796 alt_id: CHEBI:18573 alt_id: CHEBI:217 alt_id: CHEBI:23295 def: "A cyclohexadienedicarboxylic acid that has formula C8H8O6." [] synonym: "(1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "InChI=1/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFMEOHAOCKDOL-BQUQRSRJDM" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Terephthalate-1,2-cis-dihydrodiol" RELATED [KEGG COMPOUND:] xref: ChEBI:c0185 "UM-BBD compID" xref: KEGG COMPOUND:161578-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C06318 "KEGG COMPOUND" is_a: CHEBI:36194 ! cyclohexadienedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:57412 ! (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate [Term] id: CHEBI:15565 name: (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10829 alt_id: CHEBI:18512 alt_id: CHEBI:9626 def: "A cyclohexadienediol that has formula C7H10O2." [] synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT [ChEBI:] synonym: "C7H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=C[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTZZKLFGNQOODA-NKWVEPMBBA" RELATED InChIKey [ChEBI:] synonym: "Toluene-cis-1,2-dihydrodiol" RELATED [UM-BBD:] synonym: "Toluene-cis-dihydrodiol" RELATED [KEGG COMPOUND:] xref: ChEBI:c0283 "UM-BBD compID" xref: KEGG COMPOUND:C04592 "KEGG COMPOUND" xref: UM-BBD:41977-20-2 "CAS Registry Number" is_a: CHEBI:23469 ! cyclohexadienediol [Term] id: CHEBI:15566 name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid alt_id: CHEBI:10831 alt_id: CHEBI:164 alt_id: CHEBI:18516 def: "A hydroxy monocarboxylic acid that has formula C7H12O4." [] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate" RELATED [ChEBI:] synonym: "(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT [UniProt:] synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTPROPUVXIZJPL-DSOIKSMVDR" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04687 "KEGG COMPOUND" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid relationship: is_conjugate_acid_of CHEBI:57413 ! (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate [Term] id: CHEBI:15567 name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid alt_id: CHEBI:10832 alt_id: CHEBI:167 alt_id: CHEBI:18518 def: "A 4-hydroxy monocarboxylic acid that has formula C7H10O4." [] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate" RELATED [ChEBI:] synonym: "(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid" EXACT [UniProt:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYPXGAVDTZXOLE-AHTUIHBDDG" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CC[C@@H](CC1=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04670 "KEGG COMPOUND" is_a: CHEBI:35970 ! 4-hydroxy monocarboxylic acid is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid relationship: is_conjugate_acid_of CHEBI:57414 ! (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate [Term] id: CHEBI:15569 name: N-(carboxyaminomethyl)urea alt_id: CHEBI:10837 alt_id: CHEBI:12435 alt_id: CHEBI:7095 def: "An urea that has formula C3H7N3O3." [] synonym: "(carbamoylamino)methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(aminocarbonyl)amino]methylcarbamic acid" RELATED [ChEBI:] synonym: "[(carbamoylamino)methyl]carbamic acid" RELATED [ChEBI:] synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/f/h5,8H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HEQOQFYJHRGZCD-IDFCZAQFCY" RELATED InChIKey [ChEBI:] synonym: "N-(Carboxyaminomethyl)urea" EXACT [KEGG COMPOUND:] synonym: "NC(=O)NCNC(O)=O" RELATED SMILES [ChEBI:] synonym: "ureidomethylcarbamic acid" RELATED [ChEBI:] xref: KEGG COMPOUND:C06382 "KEGG COMPOUND" is_a: CHEBI:47857 ! ureas relationship: is_conjugate_acid_of CHEBI:57415 ! N-(carboxylatoaminomethyl)urea [Term] id: CHEBI:15570 name: D-alanine alt_id: CHEBI:10840 alt_id: CHEBI:12899 alt_id: CHEBI:204181 alt_id: CHEBI:20893 alt_id: CHEBI:4087 alt_id: CHEBI:41756 alt_id: CHEBI:41798 alt_id: CHEBI:41848 alt_id: CHEBI:41877 def: "The D-enantiomer of alanine." [] synonym: "(2R)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-aminopropanoic acid" RELATED [ChEBI:] synonym: "(R)-alanine" RELATED [NIST Chemistry WebBook:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Alanin" RELATED [ChEBI:] synonym: "D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Alanine" EXACT [KEGG COMPOUND:] synonym: "D-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "D-alpha-aminopropionic acid" RELATED [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-FIXCMCSDDI" RELATED InChIKey [ChEBI:] xref: Beilstein:1720249 "Beilstein Registry Number" xref: ChemIDplus:338-69-2 "CAS Registry Number" xref: Gmelin:82157 "Gmelin Registry Number" xref: KEGG COMPOUND:338-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C00133 "KEGG COMPOUND" xref: NIST Chemistry WebBook:338-69-2 "CAS Registry Number" xref: PDBeChem:DAL_DL "PDBeChem" is_a: CHEBI:16449 ! alanine is_a: CHEBI:16733 ! D-alpha-amino acid relationship: is_conjugate_acid_of CHEBI:32435 ! D-alaninate relationship: is_conjugate_base_of CHEBI:32436 ! D-alaninium relationship: is_enantiomer_of CHEBI:16977 ! L-alanine relationship: is_tautomer_of CHEBI:57416 ! D-alanine zwitterion [Term] id: CHEBI:15571 name: hydrazine alt_id: CHEBI:10842 alt_id: CHEBI:14413 alt_id: CHEBI:24630 alt_id: CHEBI:5777 def: "An azane that has formula H4N2." [] synonym: "diamine" RELATED [ChemIDplus:] synonym: "diazane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NNH2" RELATED [IUPAC:] synonym: "H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydrazin" RELATED [ChEBI:] synonym: "hydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrazine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/H4N2/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKJQQAXSVQMHS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "N2H4" RELATED [IUPAC:] synonym: "nitrogen hydride" RELATED [ChemIDplus:] synonym: "NN" RELATED SMILES [ChEBI:] xref: Beilstein:878137 "Beilstein Registry Number" xref: ChemIDplus:302-01-2 "CAS Registry Number" xref: Gmelin:190 "Gmelin Registry Number" xref: KEGG COMPOUND:302-01-2 "CAS Registry Number" xref: KEGG COMPOUND:C05361 "KEGG COMPOUND" xref: UM-BBD:c0651 "UM-BBD compID" is_a: CHEBI:24631 ! hydrazines is_a: CHEBI:35107 ! azane relationship: is_conjugate_acid_of CHEBI:30095 ! hydrazinide relationship: is_conjugate_base_of CHEBI:35324 ! hydrazinium(1+) [Term] id: CHEBI:15572 name: 2,3-dihydroxybenzoyl 5'-adenylate alt_id: CHEBI:10846 alt_id: CHEBI:170 alt_id: CHEBI:18521 def: "An adenosine 5'-phosphate that has formula C17H18N5O10P." [] synonym: "(2,3-Dihydroxybenzoyl)adenylate" RELATED [KEGG COMPOUND:] synonym: "2,3-dihydroxybenzoyl 5'-adenylate" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-(2,3-dihydroxybenzoyl hydrogen phosphate)" RELATED [ChEBI:] synonym: "C17H18N5O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1/f/h28H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ULPVJDOMCRTJSN-NLGYBZPSDA" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04030 "KEGG COMPOUND" is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_functional_parent CHEBI:16027 ! AMP relationship: is_conjugate_acid_of CHEBI:57417 ! 2,3-dihydroxybenzoyl 5'-adenylate(1-) [Term] id: CHEBI:15573 name: (2-aminoethyl)phosphonic acid alt_id: CHEBI:10849 alt_id: CHEBI:172 alt_id: CHEBI:19469 def: "A phosphonic acid that has formula C2H8NO3P." [] synonym: "(2-Aminoethyl)phosphonate" RELATED [KEGG COMPOUND:] synonym: "(2-aminoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoethylphosphonate" RELATED [KEGG COMPOUND:] synonym: "2-aminoethylphosphonate" RELATED [ChEBI:] synonym: "C2H8NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ciliatine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QQVDJLLNRSOCEL-NUMVZRSTCW" RELATED InChIKey [ChEBI:] synonym: "NCCP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03557 "KEGG COMPOUND" is_a: CHEBI:26069 ! phosphonic acids relationship: has_functional_parent CHEBI:44976 ! phosphonic acid relationship: is_tautomer_of CHEBI:57418 ! (2-aminoethyl)phosphonic acid zwitterion [Term] id: CHEBI:15574 name: nuatigenin alt_id: CHEBI:10850 alt_id: CHEBI:174 alt_id: CHEBI:18529 alt_id: CHEBI:57419 alt_id: CHEBI:7646 def: "A sapogenin that has formula C27H42O4." [] synonym: "(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" RELATED [ChEBI:] synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol" RELATED [KEGG COMPOUND:] synonym: "(22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2" RELATED SMILES [ChEBI:] synonym: "C27H42O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NELZMZLNTYWIPD-MLBSDYKWBW" RELATED InChIKey [ChEBI:] synonym: "Nuatigenin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:6811-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C04715 "KEGG COMPOUND" xref: LIPID MAPS:LMST01090001 "LIPID MAPS instance" is_a: CHEBI:26606 ! sapogenin [Term] id: CHEBI:15575 name: nuatigenin 3-beta-D-glucopyranoside alt_id: CHEBI:10851 alt_id: CHEBI:175 alt_id: CHEBI:18530 alt_id: CHEBI:57420 def: "A sapogenin glycoside that has formula C33H52O9." [] synonym: "(20S,22S,25S)-22,25-epoxy-26-hydroxyfurost-5-en-3beta-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C33H52O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJEQHVALLZCTGC-HPNIRRCEBG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04859 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:26605 ! sapogenin glycoside relationship: has_functional_parent CHEBI:15574 ! nuatigenin [Term] id: CHEBI:15576 name: (24R)-24-methylcycloart-25-en-3beta-ol alt_id: CHEBI:10852 alt_id: CHEBI:176 def: "A 3beta-hydroxy steroid that has formula C31H52O." [] synonym: "(24R)-24-methyl-9beta,19-cyclolanost-25-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R)-24-methylcycloart-25-en-3beta-ol" EXACT [ChEBI:] synonym: "(24R)-24-Methylcycloarta-8,25-dien-3-beta-ol" RELATED [KEGG COMPOUND:] synonym: "(3beta,9beta,24R)-24-methyl-9,19-cyclolanost-25-en-3-ol" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C31H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXHACUTUTOCSJE-CUIMAKJMBK" RELATED InChIKey [ChEBI:] xref: Beilstein:5484003 "Beilstein Registry Number" xref: KEGG COMPOUND:C11513 "KEGG COMPOUND" is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_parent_hydride CHEBI:20265 ! lanostane [Term] id: CHEBI:15577 name: (24R,24(1)R)-fucosterol 24,24(1)-epoxide alt_id: CHEBI:10853 alt_id: CHEBI:177 def: "An epoxide that has formula C29H48O2." [] synonym: "(24R,24'R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "(24R,24(1)R)-24,24(1)-epoxystigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R,28R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBCLKHKJZCPFZ-UMKPQZCOBF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03910 "KEGG COMPOUND" is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:27865 ! fucosterol [Term] id: CHEBI:15578 name: (25S)-5beta-spirostan-3beta-ol alt_id: CHEBI:10854 alt_id: CHEBI:178 alt_id: CHEBI:18537 def: "A sapogenin that has formula C27H44O3." [] synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(25S)-5beta-Spirostan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT [ChEBI:] synonym: "(3beta,5beta,25S)-spirostan-3-ol" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMBQZIIUCVWOCD-WWASVFFGBR" RELATED InChIKey [ChEBI:] synonym: "Parigenin" RELATED [ChemIDplus:] synonym: "Sarsasapogenin" RELATED [KEGG COMPOUND:] xref: Beilstein:91757 "Beilstein Registry Number" xref: ChemIDplus:126-19-2 "CAS Registry Number" xref: KEGG COMPOUND:126-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C03963 "KEGG COMPOUND" is_a: CHEBI:26606 ! sapogenin [Term] id: CHEBI:15579 name: (25S)-5beta-spirostan-3beta-yl beta-D-glucoside alt_id: CHEBI:10855 alt_id: CHEBI:179 alt_id: CHEBI:18538 def: "A sterol 3-beta-D-glucoside that has formula C33H54O8." [] synonym: "(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C33H54O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNEIIZNXGCIAAL-TXUJEBAWBI" RELATED InChIKey [ChEBI:] xref: Beilstein:99976 "Beilstein Registry Number" xref: KEGG COMPOUND:C04716 "KEGG COMPOUND" is_a: CHEBI:37424 ! sterol 3-beta-D-glucoside relationship: has_functional_parent CHEBI:15578 ! (25S)-5beta-spirostan-3beta-ol [Term] id: CHEBI:15580 name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid alt_id: CHEBI:10856 alt_id: CHEBI:180 alt_id: CHEBI:18541 def: "The (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid." [] synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [ChEBI:] synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" EXACT [UniProt:] synonym: "C16H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZRJNVJQSPMQTQ-GJCPDXQQDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04834 "KEGG COMPOUND" is_a: CHEBI:23931 ! epoxy monocarboxylic acid relationship: has_functional_parent CHEBI:36024 ! trideca-2,6-dienoic acid relationship: is_conjugate_acid_of CHEBI:57421 ! (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate [Term] id: CHEBI:15581 name: methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate alt_id: CHEBI:14592 alt_id: CHEBI:25244 alt_id: CHEBI:6848 def: "A fatty acid ester that has formula C17H28O3." [] synonym: "C17H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPVQJXZBSGXTGJ-TZDLBHCHBS" RELATED InChIKey [ChEBI:] synonym: "Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04867 "KEGG COMPOUND" is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:36024 ! trideca-2,6-dienoic acid [Term] id: CHEBI:15582 name: (2R,3S)-2,3-dimethylmalic acid alt_id: CHEBI:10857 alt_id: CHEBI:183 alt_id: CHEBI:18543 def: "The (2R,3S)-diastereomer of 2,3-dimethylmalic acid." [] synonym: "(2R,3S)-2,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-2,3-dimethylmalate" RELATED [ChEBI:] synonym: "(2R,3S)-2,3-dimethylmalic acid" EXACT [UniProt:] synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)[C@@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIIULQJLZEHGZ-PDOQDFKZDA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03652 "KEGG COMPOUND" is_a: CHEBI:15590 ! 2,3-dimethylmalic acid relationship: is_conjugate_acid_of CHEBI:57422 ! (2R,3S)-2,3-dimethylmalate(2-) [Term] id: CHEBI:15583 name: (R)-2-ethylmalic acid alt_id: CHEBI:10971 alt_id: CHEBI:18648 alt_id: CHEBI:308 def: "The (R)-enantiomer of 2-ethylmalic acid." [] synonym: "(2R)-2-ethyl-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Ethylmalate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-ethylmalate" RELATED [ChEBI:] synonym: "(R)-2-ethylmalic acid" EXACT [UniProt:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YVYGHRNLPUMVBU-QXLMUBPXDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02488 "KEGG COMPOUND" is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:57423 ! (R)-2-ethylmalate(2-) [Term] id: CHEBI:15584 name: citramalic acid alt_id: CHEBI:23319 alt_id: CHEBI:3725 synonym: "2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "2-methylmalic acid" RELATED [ChEBI:] synonym: "alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-hydroxypyrotartaric acid" RELATED [ChEBI:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "citramalic acids" RELATED [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-HJYFZBQUCO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2306-22-1 "CAS Registry Number" xref: KEGG COMPOUND:C00815 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:13997 ! citramalate(2-) [Term] id: CHEBI:15586 name: D-citramalic acid alt_id: CHEBI:18563 alt_id: CHEBI:315 def: "A citramalic acid that has formula C5H8O5." [] synonym: "(2R)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "(3R)-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "(3R)-Citramalic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "D-Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-XCKCOVRVDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02612 "KEGG COMPOUND" is_a: CHEBI:15584 ! citramalic acid relationship: is_conjugate_acid_of CHEBI:30934 ! D-citramalate(2-) [Term] id: CHEBI:15587 name: (R)-3,3-dimethylmalic acid alt_id: CHEBI:10978 alt_id: CHEBI:18658 alt_id: CHEBI:317 def: "The (R)-enantiomer of 3,3-dimethylmalic acid." [] synonym: "(3R)-3-hydroxy-2,2-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3,3-dimethylmalate" RELATED [ChEBI:] synonym: "(R)-3,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "(R)-3,3-dimethylmalic acid" EXACT [UniProt:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSAIICDEQGEQBK-XTEGNZJUDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01088 "KEGG COMPOUND" is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:57424 ! (R)-3,3-dimethylmalate(2-) [Term] id: CHEBI:15588 name: (R)-malate(2-) alt_id: CHEBI:11002 alt_id: CHEBI:18685 def: "A malate(2-) that has formula C4H4O5." [] synonym: "(2R)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "D-malate" RELATED [ChEBI:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1/fC4H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-FITCWQKWDV" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C00497 "KEGG COMPOUND" is_a: CHEBI:15595 ! malate(2-) relationship: is_conjugate_base_of CHEBI:30796 ! (R)-malic acid relationship: is_enantiomer_of CHEBI:15589 ! (S)-malate(2-) [Term] id: CHEBI:15589 name: (S)-malate(2-) alt_id: CHEBI:11066 alt_id: CHEBI:13140 alt_id: CHEBI:18784 def: "A malate(2-) that has formula C4H4O5." [] synonym: "(2S)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1/fC4H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-ACACOKAHDS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4133558 "Beilstein Registry Number" xref: ChEBI:C00149 "KEGG COMPOUND" is_a: CHEBI:15595 ! malate(2-) relationship: is_conjugate_base_of CHEBI:30797 ! (S)-malic acid relationship: is_enantiomer_of CHEBI:15588 ! (R)-malate(2-) [Term] id: CHEBI:15590 name: 2,3-dimethylmalic acid alt_id: CHEBI:11430 alt_id: CHEBI:19323 alt_id: CHEBI:889 def: "A 2-hydroxydicarboxylic acid that has formula C6H10O5." [] synonym: "2,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "2,3-dimethylmalic acid" EXACT [UniProt:] synonym: "2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIIULQJLZEHGZ-AUDIXQRPCK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02624 "KEGG COMPOUND" is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:15591 name: 3-ethylmalic acid alt_id: CHEBI:11795 alt_id: CHEBI:1501 alt_id: CHEBI:20017 def: "The 2-hydroxy-3-ethyl derivative of succinic acid." [] synonym: "2-ethyl-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethylmalate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JUCRENBZZQKFGK-PSPNOWEWCN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01989 "KEGG COMPOUND" is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:57425 ! 3-ethylmalate(2-) [Term] id: CHEBI:15592 name: 3-isopropylmalate(2-) alt_id: CHEBI:11760 alt_id: CHEBI:11843 alt_id: CHEBI:20094 synonym: "2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/fC7H10O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-XCBOGMRZCN" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:35114 ! 3-isopropylmalic acid [Term] id: CHEBI:15593 name: 3-oxalomalate(3-) alt_id: CHEBI:11865 alt_id: CHEBI:20146 def: "A tricarboxylate that has formula C6H3O8." [] synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3/fC6H3O8/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YILAUJBAPQXZGM-PNGDUNPLCB" RELATED InChIKey [ChEBI:] synonym: "OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C01990 "KEGG COMPOUND" is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:30926 ! 3-oxalomalic acid [Term] id: CHEBI:15594 name: 3-propylmalate(2-) alt_id: CHEBI:11887 alt_id: CHEBI:20196 def: "A dicarboxylate that has formula C7H10O5." [] synonym: "2-hydroxy-3-propylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-propylsuccinate" RELATED [ChEBI:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/fC7H10O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOLHYFQEDPGSHZ-XCBOGMRZCV" RELATED InChIKey [ChEBI:] xref: ChEBI:C02123 "KEGG COMPOUND" is_a: CHEBI:28965 ! dicarboxylate relationship: has_functional_parent CHEBI:17682 ! benzoin relationship: is_conjugate_base_of CHEBI:30850 ! 3-propylmalic acid [Term] id: CHEBI:15595 name: malate(2-) alt_id: CHEBI:14556 alt_id: CHEBI:25114 synonym: "2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "hydroxybutanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/fC4H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-BKCXETJJCB" RELATED InChIKey [ChEBI:] synonym: "mal" RELATED [IUPAC:] synonym: "OC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3664410 "Beilstein Registry Number" xref: ChEBI:C00711 "KEGG COMPOUND" xref: ChemIDplus:149-61-1 "CAS Registry Number" xref: Gmelin:327305 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:6650 ! malic acid [Term] id: CHEBI:15596 name: sinapic acid (S)-malate ester alt_id: CHEBI:15086 alt_id: CHEBI:26685 alt_id: CHEBI:9154 def: "The 4-O-(S)-malate derivative of sinapic acid." [] synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC(O)=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SVOZVFTXNDIEBH-WXCVWDSGDL" RELATED InChIKey [ChEBI:] synonym: "Sinapoyl-(S)-malate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02887 "KEGG COMPOUND" is_a: CHEBI:36188 ! malate ester relationship: has_functional_parent CHEBI:15589 ! (S)-malate(2-) relationship: is_conjugate_acid_of CHEBI:57426 ! sinapoyl (S)-malate(2-) [Term] id: CHEBI:15597 name: (2R)-2-O-phosphonato-3-sulfonatolactate alt_id: CHEBI:11648 synonym: "(2R)-2-(phosphonatooxy)-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H3O9PS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1/fC3H3O9PS/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=CABHHUMGNFUZCZ-RAVWLNGRDC" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16004 ! (R)-lactate relationship: is_conjugate_base_of CHEBI:32896 ! (2R)-O-phospho-3-sulfolactic acid [Term] id: CHEBI:15598 name: 2-methylcitrate(3-) alt_id: CHEBI:11592 alt_id: CHEBI:11618 alt_id: CHEBI:19630 alt_id: CHEBI:19695 def: "A tricarboxylate that has formula C7H7O7." [] synonym: "2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-Methylcitrate" RELATED [KEGG COMPOUND:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/fC7H7O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-LEUJQQACCW" RELATED InChIKey [ChEBI:] xref: ChEBI:C02225 "KEGG COMPOUND" is_a: CHEBI:27092 ! tricarboxylate relationship: has_functional_parent CHEBI:16947 ! citrate(3-) relationship: is_conjugate_base_of CHEBI:30835 ! 2-methylcitric acid [Term] id: CHEBI:15599 name: cis-3-phenylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10464 alt_id: CHEBI:12803 alt_id: CHEBI:23293 synonym: "C12H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-2,3-Dihydro-2,3-dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "cis-3-Phenylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "rel-(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6801441 "Beilstein Registry Number" xref: KEGG COMPOUND:C06589 "KEGG COMPOUND" is_a: CHEBI:48949 ! 3-phenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:15600 name: (+)-catechin alt_id: CHEBI:10862 alt_id: CHEBI:18 alt_id: CHEBI:18443 alt_id: CHEBI:228555 def: "A polyphenolic antioxidant plant metabolite." [] synonym: "(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol" RELATED [ChemIDplus:] synonym: "(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol" RELATED [ChemIDplus:] synonym: "(+)-Catechin" EXACT [KEGG COMPOUND:] synonym: "(+)-Catechol" RELATED [ChemIDplus:] synonym: "(+)-Cyanidan-3-ol" RELATED [ChemIDplus:] synonym: "(2R,3S)-(+)-Catechin" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol" RELATED [ChEBI:] synonym: "(2R,3S)-Catechin" RELATED [KEGG COMPOUND:] synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol" RELATED [KEGG COMPOUND:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cianidanol" RELATED [KEGG COMPOUND:] synonym: "Cyanidanol" RELATED [KEGG COMPOUND:] synonym: "D-Catechin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFTAWBLQPZVEMU-DZGCQCFKBX" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:154-23-4 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: KEGG COMPOUND:154-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C06562 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12020001 "LIPID MAPS instance" is_a: CHEBI:23053 ! catechin [Term] id: CHEBI:15601 name: (2R,4S)-2,4-diaminopentanoate alt_id: CHEBI:10863 alt_id: CHEBI:12897 alt_id: CHEBI:21103 def: "A 2,4-diaminopentanoate that has formula C5H11N2O2." [] synonym: "(2R,4S)-2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4S)-2,4-diaminovalerate" RELATED [ChEBI:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-threo-2,4-diaminopentanoate" RELATED [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/t3-,4+/m0/s1/fC5H11N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-DLIVQCHFDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:16594 ! 2,4-diaminopentanoate relationship: is_conjugate_base_of CHEBI:4280 ! (2R,4S)-2,4-diaminopentanoic acid [Term] id: CHEBI:15602 name: (2S)-2-[(R)-1-carboxyethylamino]pentanoate alt_id: CHEBI:10865 alt_id: CHEBI:18545 alt_id: CHEBI:186 def: "A dicarboxylic acid monoanion that has formula C8H14NO4." [] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}valerate" RELATED [ChEBI:] synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [ChEBI:] synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [UniProt:] synonym: "(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate" RELATED [KEGG COMPOUND:] synonym: "C8H14NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1/fC8H14NO4/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDDRMIFTJHJGD-FKQGOHIFDQ" RELATED InChIKey [ChEBI:] synonym: "N-[(1R)-1-carboxyethyl]-L-norvalinate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06326 "KEGG COMPOUND" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:49259 ! (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid relationship: is_tautomer_of CHEBI:58799 ! (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate [Term] id: CHEBI:15603 name: L-leucine alt_id: CHEBI:10866 alt_id: CHEBI:13131 alt_id: CHEBI:184592 alt_id: CHEBI:21348 alt_id: CHEBI:43646 alt_id: CHEBI:43695 alt_id: CHEBI:43733 alt_id: CHEBI:43814 alt_id: CHEBI:6260 def: "The L-enantiomer of leucine." [] synonym: "(2S)-2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "(2S)-alpha-2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "(2S)-alpha-Leucine" RELATED [KEGG COMPOUND:] synonym: "(S)-(+)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-ZEYBBFMUDN" RELATED InChIKey [ChEBI:] synonym: "L" RELATED [ChEBI:] synonym: "L-Leucin" RELATED [ChEBI:] synonym: "L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Leucine" EXACT [KEGG COMPOUND:] synonym: "L-Leuzin" RELATED [ChEBI:] synonym: "Leu" RELATED [ChEBI:] synonym: "LEUCINE" RELATED [PDBeChem:] xref: Beilstein:1721722 "Beilstein Registry Number" xref: ChemIDplus:61-90-5 "CAS Registry Number" xref: Gmelin:50204 "Gmelin Registry Number" xref: KEGG COMPOUND:61-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C00123 "KEGG COMPOUND" xref: NIST Chemistry WebBook:61-90-5 "CAS Registry Number" xref: PDBeChem:LEU_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:25017 ! leucine relationship: is_conjugate_acid_of CHEBI:32619 ! L-leucinate relationship: is_conjugate_base_of CHEBI:32620 ! L-leucinium relationship: is_enantiomer_of CHEBI:28225 ! D-leucine relationship: is_tautomer_of CHEBI:57427 ! L-leucine zwitterion [Term] id: CHEBI:15604 name: (3R)-beta-leucine alt_id: CHEBI:10884 alt_id: CHEBI:205 alt_id: CHEBI:21252 def: "The (3R)-beta-isomer of leucine." [] synonym: "(3R)-3-amino-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Amino-4-methylvaleric acid" RELATED [ChEBI:] synonym: "(3R)-beta-2-amino-4-methylvaleric acid" RELATED [ChEBI:] synonym: "(3R)-beta-leucine" EXACT [ChEBI:] synonym: "(3R)-beta-Leucine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLUJNGJDHCTUJY-SCXRMYBXDC" RELATED InChIKey [ChEBI:] synonym: "L-beta-Leucine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02486 "KEGG COMPOUND" is_a: CHEBI:33706 ! beta-amino acid relationship: is_tautomer_of CHEBI:57428 ! (3R)-beta-leucine zwitterion [Term] id: CHEBI:15605 name: (2S)-flavan-4-ol alt_id: CHEBI:10867 alt_id: CHEBI:18546 alt_id: CHEBI:18548 alt_id: CHEBI:187 def: "A flavanol that has formula C15H14O2." [] synonym: "(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-phenylchroman-4-ol" RELATED [ChEBI:] synonym: "(2S)-Flavan-4-ol" EXACT [KEGG COMPOUND:] synonym: "(2S)-flavan-4-ol" EXACT [ChEBI:] synonym: "C15H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTMFRMLVZQOBDR-WUJWULDRBN" RELATED InChIKey [ChEBI:] synonym: "OC1C[C@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02345 "KEGG COMPOUND" is_a: CHEBI:24036 ! flavanol [Term] id: CHEBI:15606 name: (2S)-flavanone alt_id: CHEBI:10868 alt_id: CHEBI:18547 alt_id: CHEBI:18549 alt_id: CHEBI:188 def: "A flavanone that has formula C15H12O2." [] synonym: "(2S)-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-Flavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZONYXWQDUYMKFB-HNNXBMFYBM" RELATED InChIKey [ChEBI:] synonym: "O=C1C[C@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:5379356 "Beilstein Registry Number" xref: Beilstein:85288 "Beilstein Registry Number" xref: KEGG COMPOUND:C02099 "KEGG COMPOUND" is_a: CHEBI:5070 ! flavanone relationship: has_parent_hydride CHEBI:36103 ! (2S)-flavan relationship: is_enantiomer_of CHEBI:36105 ! (2R)-flavanone [Term] id: CHEBI:15607 name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid alt_id: CHEBI:10869 alt_id: CHEBI:18550 alt_id: CHEBI:189 def: "The (2S,3R)-diastereomer of methylisocitric acid." [] synonym: "(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT [UniProt:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HHKPKXCSHMJWCF-OGMIENMIDU" RELATED InChIKey [ChEBI:] synonym: "Methylisocitrate" RELATED [KEGG COMPOUND:] synonym: "Methylisocitric acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04593 "KEGG COMPOUND" is_a: CHEBI:25311 ! methylisocitric acid is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:57429 ! (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate [Term] id: CHEBI:15608 name: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid alt_id: CHEBI:10870 alt_id: CHEBI:18551 alt_id: CHEBI:190 def: "The (2S,3S)-diastereomer of 2-hydroxytridecane-1,2,3-tricarboxylic acid." [] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT [UniProt:] synonym: "C16H28O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1/f/h17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQIHPEKINXOMBM-KHPHNKAXDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04655 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:57430 ! (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate [Term] id: CHEBI:15609 name: N-(aminomethyl)urea alt_id: CHEBI:10873 alt_id: CHEBI:12535 alt_id: CHEBI:7094 def: "An urea that has formula C2H7N3O." [] synonym: "1-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/f/h5H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLDBLDTILPFHV-VVICWVDFCB" RELATED InChIKey [ChEBI:] synonym: "N-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(Aminomethyl)urea" EXACT [KEGG COMPOUND:] synonym: "NCNC(N)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06383 "KEGG COMPOUND" is_a: CHEBI:47857 ! ureas relationship: is_conjugate_base_of CHEBI:57431 ! N-(ammoniomethyl)urea [Term] id: CHEBI:156095 name: lumefantrine def: "Lumefantrine is an antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria." [] synonym: "(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol" RELATED [ChemIDplus:] synonym: "2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol" RELATED [ChEMBL:] synonym: "2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol" RELATED [ChEMBL:] synonym: "Benflumetol" RELATED [ChemIDplus:] synonym: "C30H32Cl3NO" RELATED FORMULA [ChEBI:] synonym: "CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12" RELATED SMILES [ChEBI:] synonym: "dl-Benflumelol" RELATED [ChemIDplus:] synonym: "InChI=1/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=DYLGFOYVTXJFJP-MYYYXRDXBY" RELATED InChIKey [ChEBI:] synonym: "Lumefantrine" RELATED INN [KEGG DRUG:] xref: Beilstein:8811003 "Beilstein Registry Number" xref: ChEMBL:12565929 "PubMed citation" xref: ChEMBL:12699750 "PubMed citation" xref: ChEMBL:12798326 "PubMed citation" xref: ChemIDplus:82186-77-4 "CAS Registry Number" xref: KEGG DRUG:82186-77-4 "CAS Registry Number" xref: KEGG DRUG:D03821 "KEGG DRUG" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:15610 name: gibberellin A12 aldehyde alt_id: CHEBI:10875 alt_id: CHEBI:14302 alt_id: CHEBI:24249 alt_id: CHEBI:5342 def: "An aldehyde that has formula C20H28O3." [] synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylene-gibbane-1-carboxylic acid" RELATED [ChEBI:] synonym: "(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gibberellin A12 aldehyde" EXACT [KEGG COMPOUND:] synonym: "Gibberellin-A-12-aldehyde" RELATED [ChemIDplus:] synonym: "InChI=1/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTUNYRXJKLWPY-BGSLPWTNDX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19436-07-8 "CAS Registry Number" xref: KEGG COMPOUND:19436-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C06093 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde relationship: has_functional_parent CHEBI:30088 ! gibberellin A12 relationship: is_conjugate_acid_of CHEBI:57432 ! gibberellin A12 aldehyde(1-) [Term] id: CHEBI:15611 name: sarcosine alt_id: CHEBI:10876 alt_id: CHEBI:12609 alt_id: CHEBI:15065 alt_id: CHEBI:204182 alt_id: CHEBI:21765 alt_id: CHEBI:45381 alt_id: CHEBI:45442 alt_id: CHEBI:45531 alt_id: CHEBI:45614 alt_id: CHEBI:9029 def: "The N-methyl derivative of glycine." [] synonym: "(methylamino)acetic acid" RELATED [ChemIDplus:] synonym: "(methylamino)ethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-JSWHHWTPCS" RELATED InChIKey [ChEBI:] synonym: "methylaminoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "N-methylaminoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "N-Methylglycine" RELATED [KEGG COMPOUND:] synonym: "Sar" RELATED [IUPAC:] synonym: "sarcosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Sarcosine" EXACT [KEGG COMPOUND:] synonym: "SARCOSINE" EXACT [PDBeChem:] synonym: "sarcosinic acid" RELATED [ChemIDplus:] xref: ChemIDplus:107-97-1 "CAS Registry Number" xref: ChemIDplus:1699442 "Beilstein Registry Number" xref: Gmelin:2018 "Gmelin Registry Number" xref: KEGG COMPOUND:107-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C00213 "KEGG COMPOUND" xref: NIST Chemistry WebBook:107-97-1 "CAS Registry Number" xref: PDBeChem:SAR "PDBeChem" xref: PDBeChem:SAR_LFOH "PDBeChem" xref: UM-BBD:c0135 "UM-BBD compID" is_a: CHEBI:21760 ! N-methyl-amino acid is_a: CHEBI:21766 ! N-methylglycine relationship: is_conjugate_acid_of CHEBI:46915 ! sarcosinate relationship: is_conjugate_base_of CHEBI:46842 ! sarcosinium relationship: is_tautomer_of CHEBI:57433 ! sarcosine zwitterion [Term] id: CHEBI:15612 name: (3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid alt_id: CHEBI:10877 alt_id: CHEBI:18557 alt_id: CHEBI:194 def: "A 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid that has formula C11H8O5." [] synonym: "(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:] synonym: "(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoate" RELATED [UniProt:] synonym: "2-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-PZYWNGMVDM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)\\C=C\\c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-2'-Carboxybenzalpyruvate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01275 "KEGG COMPOUND" is_a: CHEBI:49223 ! 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid [Term] id: CHEBI:15613 name: (3S)-3,6-diaminohexanoic acid alt_id: CHEBI:10885 alt_id: CHEBI:18564 alt_id: CHEBI:206 def: "A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (S)-configuration." [] synonym: "(3S)-3,6-Diaminohexanoate" RELATED [KEGG COMPOUND:] synonym: "(3S)-3,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [UniProt:] synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [ChEBI:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QKEWQOJCHPFEAF-RJFJIGAVDK" RELATED InChIKey [ChEBI:] synonym: "L-beta-Lysine" RELATED [KEGG COMPOUND:] synonym: "L-beta-lysine" RELATED [ChEBI:] synonym: "NCCC[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01142 "KEGG COMPOUND" is_a: CHEBI:25095 ! L-lysine derivative is_a: CHEBI:33706 ! beta-amino acid is_a: CHEBI:35987 ! diamino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_base_of CHEBI:57434 ! (3S)-3,6-diammoniohexanoate [Term] id: CHEBI:15614 name: (S)-3-methyl-2-oxopentanoic acid alt_id: CHEBI:18567 alt_id: CHEBI:213 alt_id: CHEBI:401 def: "A 3-methyl-2-oxopentanoic acid that has formula C6H10O3." [] synonym: "(3S)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Methyl-2-oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "(S)-3-methyl-2-oxovaleric acid" RELATED [ChEBI:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-PLBDYLFSDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00671 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020275 "LIPID MAPS instance" is_a: CHEBI:35932 ! 3-methyl-2-oxopentanoic acid relationship: is_conjugate_acid_of CHEBI:35146 ! (S)-3-methyl-2-oxopentanoate relationship: is_enantiomer_of CHEBI:28379 ! (R)-3-methyl-2-oxopentanoic acid [Term] id: CHEBI:156140 name: 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylsulfanyl)uracil alt_id: CHEBI:40152 relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:15615 name: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid alt_id: CHEBI:10893 alt_id: CHEBI:219 def: "A tricarboxylic acid that has formula C17H30O7." [] synonym: "(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H30O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1/f/h18,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=QFOFNCNFUGQWTO-KBNUSTNZDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04529 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_functional_parent CHEBI:42504 ! pentadecanoic acid relationship: is_conjugate_acid_of CHEBI:57435 ! (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate [Term] id: CHEBI:15616 name: (3S,5S)-3,5-diaminohexanoic acid alt_id: CHEBI:10894 alt_id: CHEBI:13065 alt_id: CHEBI:18574 alt_id: CHEBI:220 def: "A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration." [] synonym: "(3S,5S)-3,5-diaminocaproic acid" RELATED [ChEBI:] synonym: "(3S,5S)-3,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGDLSXMSQYUVSJ-KSXMYQCIDH" RELATED InChIKey [ChEBI:] synonym: "L-erythro-3,5-diaminohexanoic acid" RELATED [ChEBI:] xref: KEGG COMPOUND:C01186 "KEGG COMPOUND" is_a: CHEBI:33706 ! beta-amino acid is_a: CHEBI:35987 ! diamino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_base_of CHEBI:57436 ! (3S,5S)-3,5-diammoniohexanoate [Term] id: CHEBI:15617 name: (2R,3Z)-phycocyanobilin alt_id: CHEBI:10895 alt_id: CHEBI:223 def: "The (3Z)-isomer of (2R)-phycocyanobilin." [] synonym: "(2R,3Z)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-Phycocyanobilin" RELATED [KEGG COMPOUND:] synonym: "C33H38N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-IZLZTKKUDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05786 "KEGG COMPOUND" is_a: CHEBI:47955 ! (2R)-phycocyanobilin relationship: is_conjugate_acid_of CHEBI:57437 ! (2R,3Z)-phycocyanobilin(2-) [Term] id: CHEBI:15618 name: (3Z)-phycoerythrobilin alt_id: CHEBI:10896 alt_id: CHEBI:224 def: "The (3Z)-isomer of phycoerythrobilin." [] synonym: "(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-Phycoerythrobilin" EXACT [KEGG COMPOUND:] synonym: "C33H38N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,29-15-/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNEWLWMGPFUJPG-MGJFEENSDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05912 "KEGG COMPOUND" is_a: CHEBI:36741 ! phycoerythrobilin relationship: is_conjugate_acid_of CHEBI:57438 ! (3Z)-phycoerythrobilin(2-) [Term] id: CHEBI:15619 name: (3Z)-phytochromobilin alt_id: CHEBI:10897 alt_id: CHEBI:225 def: "The (3Z)-isomer of phytochromobilin." [] synonym: "(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-Phytochromobilin" EXACT [KEGG COMPOUND:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNHIGJASYQUMKZ-ZITHASLQDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05913 "KEGG COMPOUND" is_a: CHEBI:26116 ! phytochromobilin relationship: is_conjugate_acid_of CHEBI:57439 ! (3Z)-phytochromobilin(2-) [Term] id: CHEBI:15620 name: N-ethylglycine alt_id: CHEBI:10898 alt_id: CHEBI:7267 def: "A glycine derivative that has formula C4H9NO2." [] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPIGGYHFMKJNKV-BRMMOCHJCN" RELATED InChIKey [ChEBI:] synonym: "N-ethylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Ethylglycine" EXACT [KEGG COMPOUND:] xref: Beilstein:1041563 "Beilstein Registry Number" xref: KEGG COMPOUND:C11735 "KEGG COMPOUND" is_a: CHEBI:24373 ! glycine derivative relationship: has_functional_parent CHEBI:15428 ! glycine relationship: is_tautomer_of CHEBI:57440 ! N-ethylglycine zwitterion [Term] id: CHEBI:15621 name: (4-hydroxyphenyl)acetaldehyde alt_id: CHEBI:10899 alt_id: CHEBI:12012 alt_id: CHEBI:1872 alt_id: CHEBI:20417 def: "A phenylacetaldehyde that has formula C8H8O2." [] synonym: "(4-hydroxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-Hydroxyphenyl)acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IPRPPFIAVHPVJH-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "p-Hydroxyphenylacetaldehyde" RELATED [ChemIDplus:] synonym: "pOH-Ph-CH2CHO" RELATED [ChemIDplus:] xref: ChemIDplus:7339-87-9 "CAS Registry Number" xref: KEGG COMPOUND:C03765 "KEGG COMPOUND" is_a: CHEBI:25973 ! phenylacetaldehydes [Term] id: CHEBI:15622 name: (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid alt_id: CHEBI:10900 alt_id: CHEBI:18578 alt_id: CHEBI:226 def: "The 4,5,6-trihydroxy-2,3-dioxo derivative of hexanoic acid having (4R,5S)-configuration." [] synonym: "(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" RELATED [ChEBI:] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diketo-L-gulonic acid" RELATED [UniProt:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJQWCDSAOUMKSE-LERBALBHDQ" RELATED InChIKey [ChEBI:] synonym: "L-threo-hexo-2,3-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1711133 "Beilstein Registry Number" xref: KEGG COMPOUND:C04575 "KEGG COMPOUND" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:35951 ! dioxo monocarboxylic acids is_a: CHEBI:51869 ! alpha-diketone relationship: is_conjugate_acid_of CHEBI:57441 ! (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate [Term] id: CHEBI:15623 name: 3-deoxy-D-glycero-hexo-2,5-diulosonic acid alt_id: CHEBI:18579 alt_id: CHEBI:229 def: "A dioxo monocarboxylic acid that has formula C6H8O6." [] synonym: "(4S)-4,6-Dihydroxy-2,5-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diketo-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-glycero-2,5-hexodiulosonate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-glycero-2,5-hexodiulosonic acid" RELATED [UniProt:] synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IBGYNIRCYXIAON-XJLVCLJADX" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04349 "KEGG COMPOUND" is_a: CHEBI:35951 ! dioxo monocarboxylic acids relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:29071 ! 3-deoxy-D-glycero-hexo-2,5-diulosonate [Term] id: CHEBI:15624 name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid alt_id: CHEBI:10902 alt_id: CHEBI:18581 alt_id: CHEBI:231 def: "The 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration." [] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" RELATED [ChEBI:] synonym: "(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT [UniProt:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-APCKPMDBDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04471 "KEGG COMPOUND" is_a: CHEBI:35951 ! dioxo monocarboxylic acids is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:57442 ! (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate [Term] id: CHEBI:15625 name: S-adenosylmethioninamine alt_id: CHEBI:10906 alt_id: CHEBI:12743 alt_id: CHEBI:12762 alt_id: CHEBI:22035 alt_id: CHEBI:353683 alt_id: CHEBI:8947 def: "A sulfonium compound that has formula C14H23N6O3S." [] synonym: "(3-aminopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt" RELATED [KEGG COMPOUND:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium" RELATED [IUPAC:] synonym: "C14H23N6O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1/f/h16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUNBITIXDCPNSD-ADFWOOIUDJ" RELATED InChIKey [ChEBI:] synonym: "S-Adenosyl-3-methylthiopropylamine" RELATED [ChemIDplus:] synonym: "S-adenosylmethioninamine" EXACT [JCBN:] synonym: "S-Adenosylmethioninamine" EXACT [KEGG COMPOUND:] xref: Beilstein:4161053 "Beilstein Registry Number" xref: ChemIDplus:22365-13-5 "CAS Registry Number" xref: KEGG COMPOUND:C01137 "KEGG COMPOUND" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:26830 ! sulfonium compound relationship: has_functional_parent CHEBI:16696 ! 3-methylthiopropylamine [Term] id: CHEBI:15626 name: 12(S)-HPETE alt_id: CHEBI:10907 alt_id: CHEBI:18593 alt_id: CHEBI:19137 alt_id: CHEBI:250 alt_id: CHEBI:740 def: "A HPETE that has formula C20H32O4." [] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [UniProt:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "12-Hpete" RELATED [ChemIDplus:] synonym: "12-HpETE" RELATED [LIPID MAPS:] synonym: "12-Hydroperoxyeicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "12-Hydroperoxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Hydroperoxyicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "12-Hydroperoxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Oohete" RELATED [ChemIDplus:] synonym: "Arachidonic acid omega-9 hydroperoxide" RELATED [ChemIDplus:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOZYRSDNLNNNJ-CMWGCWKLDT" RELATED InChIKey [ChEBI:] synonym: "omega-9 Hpaa" RELATED [ChemIDplus:] synonym: "omega-9-Hydroperoxyarachidonic acid" RELATED [ChemIDplus:] xref: ChemIDplus:67675-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C05965 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060013 "LIPID MAPS instance" xref: LIPID MAPS:LMFA03060042 "LIPID MAPS instance" is_a: CHEBI:24644 ! HPETE relationship: has_functional_parent CHEBI:36039 ! icosa-5,8,10,14-tetraenoic acid relationship: is_enantiomer_of CHEBI:34145 ! 12(R)-HPETE [Term] id: CHEBI:15627 name: thromboxane A2 alt_id: CHEBI:10915 alt_id: CHEBI:18589 alt_id: CHEBI:26993 alt_id: CHEBI:9575 def: "A thromboxanes A that has formula C20H32O5." [] synonym: "(5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid" RELATED [LIPID MAPS:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSNBHJFQCNUKMA-TZNIWGLMDB" RELATED InChIKey [ChEBI:] synonym: "Thromboxane A2" EXACT [KEGG COMPOUND:] synonym: "TXA-2" RELATED [ChemIDplus:] synonym: "TXA2" RELATED [ChEBI:] xref: KEGG COMPOUND:57576-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C02198 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03030001 "LIPID MAPS instance" is_a: CHEBI:23931 ! epoxy monocarboxylic acid is_a: CHEBI:36088 ! thromboxanes A [Term] id: CHEBI:15628 name: 15(S)-HPETE alt_id: CHEBI:10920 alt_id: CHEBI:18594 alt_id: CHEBI:18595 alt_id: CHEBI:19152 alt_id: CHEBI:36041 alt_id: CHEBI:758 def: "A HPETE that has formula C20H32O4." [] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [UniProt:] synonym: "15(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "15-Hydroperoxyeicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-Hydroperoxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15-Hydroperoxyicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-Hydroperoxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15S-HpETE" RELATED [LIPID MAPS:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BFWYTORDSFIVKP-NVIWDZNNDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05966 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060014 "LIPID MAPS instance" is_a: CHEBI:24644 ! HPETE relationship: has_functional_parent CHEBI:36035 ! icosa-5,8,11,13-tetraenoic acid [Term] id: CHEBI:15629 name: 8(R)-HPETE alt_id: CHEBI:10921 alt_id: CHEBI:18596 alt_id: CHEBI:251 def: "A HPETE that has formula C20H32O4." [] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" RELATED [UniProt:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyeicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "8(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "8R-HpETE" RELATED [LIPID MAPS:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QQUFCXFFOZDXLA-AYVLCFHKDA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04822 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060037 "LIPID MAPS instance" is_a: CHEBI:24644 ! HPETE relationship: has_functional_parent CHEBI:36042 ! icosa-5,9,11,14-tetraenoic acid relationship: is_enantiomer_of CHEBI:34487 ! 8(S)-HPETE [Term] id: CHEBI:15630 name: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid alt_id: CHEBI:10922 alt_id: CHEBI:18598 alt_id: CHEBI:253 def: "A hydroxy monocarboxylic acid that has formula C20H34O5." [] synonym: "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" RELATED [UniProt:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPLPEZUSILBTGP-YGQFNXSWDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04843 "KEGG COMPOUND" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36037 ! (5Z,9E,14Z)-icosa-5,9,14-trienoic acid [Term] id: CHEBI:15631 name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid alt_id: CHEBI:10923 alt_id: CHEBI:18597 alt_id: CHEBI:252 def: "An epoxy monocarboxylic acid that has formula C20H32O4." [] synonym: "(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid" EXACT [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid" EXACT [UniProt:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTUOBURCVMACZ-ZABOPGKBDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04849 "KEGG COMPOUND" is_a: CHEBI:23931 ! epoxy monocarboxylic acid relationship: has_functional_parent CHEBI:36037 ! (5Z,9E,14Z)-icosa-5,9,14-trienoic acid [Term] id: CHEBI:15632 name: 5(S)-HPETE alt_id: CHEBI:10924 alt_id: CHEBI:18601 alt_id: CHEBI:20573 alt_id: CHEBI:2061 def: "A HPETE that has formula C20H32O4." [] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" RELATED [UniProt:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "5-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "5S-HpETE" RELATED [LIPID MAPS:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=JNUUNUQHXIOFDA-KSIXYCBADT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05356 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060012 "LIPID MAPS instance" is_a: CHEBI:24644 ! HPETE relationship: has_functional_parent CHEBI:36040 ! icosa-6,8,11,14-tetraenoic acid [Term] id: CHEBI:15633 name: dihydrofolic acid alt_id: CHEBI:12245 alt_id: CHEBI:14150 alt_id: CHEBI:20768 alt_id: CHEBI:4564 def: "A dihydrofolate that has formula C19H21N7O6." [] synonym: "7,8-Dihydrofolate" RELATED [KEGG COMPOUND:] synonym: "7,8-Dihydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "C19H21N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrofolate" RELATED [KEGG COMPOUND:] synonym: "Dihydrofolic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1/f/h22,24,26-27,31H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OZRNSSUDZOLUSN-WEMJVFLIDP" RELATED InChIKey [ChEBI:] synonym: "N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(7,8-dihydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:4033-27-6 "CAS Registry Number" xref: KEGG COMPOUND:C00415 "KEGG COMPOUND" is_a: CHEBI:23743 ! dihydrofolate [Term] id: CHEBI:15634 name: 10-formyldihydrofolic acid alt_id: CHEBI:11303 alt_id: CHEBI:19107 alt_id: CHEBI:697 def: "A dihydrofolate that has formula C20H21N7O7." [] synonym: "10-formyl-7,8-dihydrofolate" RELATED [ChEBI:] synonym: "10-Formyldihydrofolate" RELATED [KEGG COMPOUND:] synonym: "10-formyldihydrofolic acid" EXACT [UniProt:] synonym: "[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H21N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1/f/h22,24,26,29,33H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UXFQDXABPXWSTK-CJLNDIDDDE" RELATED InChIKey [ChEBI:] synonym: "N-(10-formyl-7,8-dihydropteroyl)-L-glutamate" RELATED [ChEBI:] synonym: "N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:70909 "Beilstein Registry Number" xref: ChemIDplus:28459-40-7 "CAS Registry Number" xref: KEGG COMPOUND:C03204 "KEGG COMPOUND" is_a: CHEBI:23743 ! dihydrofolate [Term] id: CHEBI:15635 name: (6S)-5,6,7,8-tetrahydrofolic acid alt_id: CHEBI:10931 alt_id: CHEBI:12075 alt_id: CHEBI:15220 alt_id: CHEBI:18606 alt_id: CHEBI:46069 alt_id: CHEBI:9482 def: "A 5,6,7,8-tetrahydrofolic acid that has formula C19H23N7O6." [] synonym: "(6S)-5,6,7,8-tetrahydrofolate" RELATED [ChEBI:] synonym: "(6S)-5,6,7,8-TETRAHYDROFOLATE" RELATED [PDBeChem:] synonym: "(6S)-5,6,7,8-tetrahydropteroylglutamate" RELATED [ChEBI:] synonym: "(6S)-H4folate" RELATED [JCBN:] synonym: "(6S)-tetrahydrofolate" RELATED [ChEBI:] synonym: "(6S)-Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "(6S)-Tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "(6S)-THFA" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "C19H23N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1/f/h22,24,26-27,31H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MSTNYGQPCMXVAQ-GQEVCODWDH" RELATED InChIKey [ChEBI:] synonym: "N-(5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "THF" RELATED [KEGG COMPOUND:] xref: Beilstein:101190 "Beilstein Registry Number" xref: ChemIDplus:135-16-0 "CAS Registry Number" xref: KEGG COMPOUND:135-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C00101 "KEGG COMPOUND" xref: PDBeChem:THG "PDBeChem" is_a: CHEBI:20506 ! 5,6,7,8-tetrahydrofolic acid [Term] id: CHEBI:15636 name: (6R)-5,10-methylenetetrahydrofolate(2-) alt_id: CHEBI:10925 alt_id: CHEBI:18602 def: "A 5,10-methylenetetrahydrofolate(2-) that has formula C20H21N7O6." [] synonym: "(6R)-5,10-CH2-H4folate" RELATED [JCBN:] synonym: "(6R)-5,10-methylenetetrahydrofolate" RELATED [UniProt:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H21N7O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12-,13+/m1/s1/fC20H21N7O6/h22-23,25H,21H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNUQALWYRSVHF-MRWWNBCTDS" RELATED InChIKey [ChEBI:] synonym: "N-(5,10-methylene-5,6,7,8-tetrahydropteroyl)-L-glutamate" RELATED [ChEBI:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5468618 "Beilstein Registry Number" is_a: CHEBI:12071 ! 5,10-methylenetetrahydrofolate(2-) relationship: is_conjugate_base_of CHEBI:1989 ! (6R)-5,10-methylenetetrahydrofolic acid [Term] id: CHEBI:15637 name: 10-formyltetrahydrofolic acid alt_id: CHEBI:11304 alt_id: CHEBI:19108 alt_id: CHEBI:19109 alt_id: CHEBI:698 def: "A formyltetrahydrofolic acid that has formula C20H23N7O7." [] synonym: "(6S)-10-HCO-H4folate" RELATED [JCBN:] synonym: "10-Formyl-THF" RELATED [KEGG COMPOUND:] synonym: "10-Formyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "10-formyltetrahydrofolic acid" EXACT [UniProt:] synonym: "10-formyltetrahydropteroylglutamic acid" RELATED [ChemIDplus:] synonym: "10-FTHF" RELATED [ChemIDplus:] synonym: "[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H23N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13+/m1/s1/f/h22,24,26,29,33H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AUFGTPPARQZWDO-IQNLQYFBDJ" RELATED InChIKey [ChEBI:] synonym: "N-(10-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:101559 "Beilstein Registry Number" xref: ChemIDplus:2800-34-2 "CAS Registry Number" xref: KEGG COMPOUND:C00234 "KEGG COMPOUND" is_a: CHEBI:24099 ! formyltetrahydrofolic acid [Term] id: CHEBI:15638 name: (6R)-5,10-methenyltetrahydrofolic acid alt_id: CHEBI:12068 alt_id: CHEBI:12069 alt_id: CHEBI:1987 synonym: "(6R)-5,10-CH(+)-H4folate" RELATED [JCBN:] synonym: "5,10-Methenyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5,10-methenyltetrahydropteroylglutamate" RELATED [ChemIDplus:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Anhydroleucovorin" RELATED [ChemIDplus:] synonym: "C20H22N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1/fC20H22N7O6/h22-23,25,28,32H,21H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEANFMOQMXYMCT-LBNQZPDADK" RELATED InChIKey [ChEBI:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6184059 "Beilstein Registry Number" xref: ChemIDplus:7444-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C00445 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1989 ! (6R)-5,10-methylenetetrahydrofolic acid [Term] id: CHEBI:15639 name: 5-formimidoyltetrahydrofolic acid alt_id: CHEBI:12126 alt_id: CHEBI:18603 alt_id: CHEBI:2056 def: "A formimidoyltetrahydrofolic acid that has formula C20H24N8O6." [] synonym: "(6R)-5-formiminotetrahydrofolate" RELATED [ChEBI:] synonym: "5-Formimidoyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5-formiminotetrahydrofolate" RELATED [ChEBI:] synonym: "5-Formiminotetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "[(6S)-5-formimidoyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:] synonym: "C20H24N8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12-,13-/m0/s1/f/h24-25,27,29,33H,22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCWUVLPMLLBDCU-PGKQHIGBDQ" RELATED InChIKey [ChEBI:] synonym: "N-(5-formimidoyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(C=N)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00664 "KEGG COMPOUND" is_a: CHEBI:24085 ! formimidoyltetrahydrofolic acid [Term] id: CHEBI:15640 name: 5-formyltetrahydrofolic acid alt_id: CHEBI:12127 alt_id: CHEBI:18607 alt_id: CHEBI:2057 def: "A formyltetrahydrofolic acid that has formula C20H23N7O7." [] synonym: "(6S)-5-formyltetrahydrofolate" RELATED [ChEBI:] synonym: "(6S)-5-HCO-H4folate" RELATED [JCBN:] synonym: "5-Formyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5-formyltetrahydrofolic acid" EXACT [UniProt:] synonym: "[(6S)-5-formyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:] synonym: "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "C20H23N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "folinate" RELATED [ChEBI:] synonym: "Folinic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1/f/h23-24,26,29,33H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VVIAGPKUTFNRDU-GKRCYJNADF" RELATED InChIKey [ChEBI:] synonym: "L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:58-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C03479 "KEGG COMPOUND" is_a: CHEBI:24099 ! formyltetrahydrofolic acid [Term] id: CHEBI:15641 name: 5-methyltetrahydrofolic acid alt_id: CHEBI:12146 alt_id: CHEBI:2097 def: "A tetrahydrofolate that has formula C20H25N7O6." [] synonym: "5-Methyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:] synonym: "C20H25N7O6" RELATED FORMULA [ChEBI:] synonym: "C20H25N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1/f/h23-24,26,28,32H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOVTXRBGFNYRX-ZEMKMLQHDU" RELATED InChIKey [ChEBI:] synonym: "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:134-35-0 "CAS Registry Number" xref: KEGG COMPOUND:C00440 "KEGG COMPOUND" is_a: CHEBI:26907 ! tetrahydrofolate relationship: is_conjugate_acid_of CHEBI:18608 ! 5-methyltetrahydrofolate(2-) [Term] id: CHEBI:15642 name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin alt_id: CHEBI:10926 alt_id: CHEBI:18604 alt_id: CHEBI:254 def: "A tetrahydropterin that has formula C9H14N4O3." [] synonym: "(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [ChEBI:] synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2(O)N1)[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C9H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9?/m1/s1/f/h11H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KJKIEFUPAPPGBC-MLSDVSKEDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06486 "KEGG COMPOUND" is_a: CHEBI:30436 ! tetrahydropterin [Term] id: CHEBI:15643 name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin alt_id: CHEBI:10927 alt_id: CHEBI:18605 alt_id: CHEBI:255 def: "A dihydropterin that has formula C9H12N4O2." [] synonym: "(6R)-2-amino-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [KEGG COMPOUND:] synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [ChEBI:] synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2=N1)[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C9H12N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6-/m1/s1/f/h11H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHQJVZLJDXWFFX-OSOLBUGODU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06487 "KEGG COMPOUND" is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:15644 name: (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide alt_id: CHEBI:10928 alt_id: CHEBI:18609 alt_id: CHEBI:256 def: "A tetrahydronicotinamide adenine dinucleotide that has formula C21H32N7O15P2." [] synonym: "(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [ChEBI:] synonym: "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [KEGG COMPOUND:] synonym: "[H][N+]1(C=C(CC[C@@H]1O)C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32N7O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p+1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1/fC21H32N7O15P2/h27,35,37H,22-23H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBZKGQRLBFUFQ-NWZQKKQNDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04856 "KEGG COMPOUND" is_a: CHEBI:26916 ! tetrahydronicotinamide adenine dinucleotide [Term] id: CHEBI:15645 name: (6S)-6-hydroxyhyoscyamine alt_id: CHEBI:10929 alt_id: CHEBI:10930 alt_id: CHEBI:18611 alt_id: CHEBI:258 synonym: "(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:] synonym: "(6S)-6-Hydroxyhyoscyamine" EXACT [KEGG COMPOUND:] synonym: "(6S)-6-hydroxyhyoscyamine" EXACT [ChEBI:] synonym: "(6S)-Hydroxyhyoscyamine" RELATED [KEGG COMPOUND:] synonym: "(6S)-hydroxyhyoscyamine" RELATED [ChEBI:] synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTQYWNWRJNXDEG-VXUTWAGNBV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03325 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16684 ! atropine [Term] id: CHEBI:15646 name: 20-hydroxy-leukotriene B4 alt_id: CHEBI:10932 alt_id: CHEBI:1293 alt_id: CHEBI:19796 def: "A hydroxy monocarboxylic acid that has formula C20H32O5." [] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxy-leukotriene B4" EXACT [KEGG COMPOUND:] synonym: "20-hydroxy-LTB4" RELATED [LIPID MAPS:] synonym: "20-OH-Leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "20-OH-LTB4" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTJFJXLGRSTECQ-HXEOTDQZDI" RELATED InChIKey [ChEBI:] synonym: "OCCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04853 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020018 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:15647 ! leukotriene B4 [Term] id: CHEBI:15647 name: leukotriene B4 alt_id: CHEBI:10933 alt_id: CHEBI:200700 alt_id: CHEBI:25024 alt_id: CHEBI:6421 def: "A leukotriene that has formula C20H32O4." [] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoate" RELATED [ChEBI:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate" RELATED [ChEBI:] synonym: "(S-(R*,S*-(E,Z,E,Z)))-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "5,12-Dihete" RELATED [ChEBI:] synonym: "5,12-Hete" RELATED [ChemIDplus:] synonym: "5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=VNYSSYRCGWBHLG-YGWBTKOBDD" RELATED InChIKey [ChEBI:] synonym: "Leukotriene B4" EXACT [KEGG COMPOUND:] synonym: "LTB4" RELATED [ChemIDplus:] xref: ChemIDplus:71160-24-2 "CAS Registry Number" xref: KEGG COMPOUND:71160-24-2 "CAS Registry Number" xref: KEGG COMPOUND:C02165 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020001 "LIPID MAPS instance" is_a: CHEBI:25029 ! leukotriene is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36045 ! icosa-6,8,10,14-tetraenoic acid [Term] id: CHEBI:156471 name: 2,3,4,5,6-pentafluoro-N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide alt_id: CHEBI:43536 is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38099 ! thiadiazoles is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:15648 name: (6aR,11aR)-3,9-dihydroxypterocarpan alt_id: CHEBI:10934 alt_id: CHEBI:18599 alt_id: CHEBI:259 def: "A pterocarpan that has formula C15H12O4." [] synonym: "(6AR,11AR)-3,9-dihydroxypterocarpan" EXACT [ChEBI:] synonym: "(6aR,11aR)-3,9-Dihydroxypterocarpan" EXACT [KEGG COMPOUND:] synonym: "(6aR,11aR)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aR-cis)-6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol" RELATED [ChemIDplus:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODMIEGVTNZNSLD-WFASDCNBBA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61135-91-9 "CAS Registry Number" xref: KEGG COMPOUND:C04271 "KEGG COMPOUND" is_a: CHEBI:26377 ! pterocarpan [Term] id: CHEBI:15649 name: (6aS,11aS)-3,6a,9-trihydroxypterocarpan alt_id: CHEBI:10935 alt_id: CHEBI:18600 alt_id: CHEBI:260 def: "A pterocarpan that has formula C15H12O5." [] synonym: "(-)-Glycinol" RELATED [KEGG COMPOUND:] synonym: "(6AS,11AS)-3,6A,9-trihydroxypterocarpan" EXACT [ChEBI:] synonym: "(6aS,11aS)-3,6a,9-Trihydroxypterocarpan" EXACT [KEGG COMPOUND:] synonym: "(6aS,11aS)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,6a,9-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6,9-Trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMXOFBXZEKTJIK-LSDHHAIUBH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:69393-95-9 "CAS Registry Number" xref: KEGG COMPOUND:C01263 "KEGG COMPOUND" is_a: CHEBI:26377 ! pterocarpan [Term] id: CHEBI:15650 name: leukotriene E4 alt_id: CHEBI:10936 alt_id: CHEBI:18612 alt_id: CHEBI:25027 alt_id: CHEBI:261 alt_id: CHEBI:555238 alt_id: CHEBI:6424 def: "A leukotriene that has formula C23H37NO5S." [] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S-(5R*,6S*(S*),7E,9E,11Z,14Z))-6-((2-Amino-2-carboxyethyl)thio)-5-hydroxy-7,9,11,14-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "5S-hydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "C23H37NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1/f/h26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTZRAYGBFWZKMX-JSLVIXAQDR" RELATED InChIKey [ChEBI:] synonym: "Leukotriene E4" EXACT [KEGG COMPOUND:] synonym: "LTE4" RELATED [KEGG COMPOUND:] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:75715-89-8 "CAS Registry Number" xref: KEGG COMPOUND:C05952 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020002 "LIPID MAPS instance" is_a: CHEBI:25029 ! leukotriene is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36038 ! icosa-7,9,11,14-tetraenoic acid [Term] id: CHEBI:15651 name: leukotriene A4 alt_id: CHEBI:10937 alt_id: CHEBI:14503 alt_id: CHEBI:25023 alt_id: CHEBI:6420 def: "A leukotriene that has formula C20H30O3." [] synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPQIRYSPUYQHK-WXRMEPPKDZ" RELATED InChIKey [ChEBI:] synonym: "Leukotriene A4" EXACT [KEGG COMPOUND:] synonym: "LTA4" RELATED [KEGG COMPOUND:] synonym: "Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-" RELATED [ChemIDplus:] xref: ChemIDplus:72059-45-1 "CAS Registry Number" xref: KEGG COMPOUND:72059-45-1 "CAS Registry Number" xref: KEGG COMPOUND:C00909 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020023 "LIPID MAPS instance" is_a: CHEBI:23931 ! epoxy monocarboxylic acid is_a: CHEBI:25029 ! leukotriene relationship: has_functional_parent CHEBI:36038 ! icosa-7,9,11,14-tetraenoic acid [Term] id: CHEBI:15652 name: 5'-xanthylic acid alt_id: CHEBI:10067 alt_id: CHEBI:10938 alt_id: CHEBI:15324 alt_id: CHEBI:27328 def: "A xanthosine 5'-phosphate that has formula C10H13N4O9P." [] synonym: "(9-D-ribosylxanthine)-5'-phosphate" RELATED [ChEBI:] synonym: "(9-D-Ribosylxanthine)-5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "5'-xanthylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1/f/h12-13,19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=DCTLYFZHFGENCW-AYUDZOPYDH" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "Xanthosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Xanthylic acid" RELATED [KEGG COMPOUND:] synonym: "XMP" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:523-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C00655 "KEGG COMPOUND" is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate is_a: CHEBI:53012 ! xanthosine 5'-phosphate [Term] id: CHEBI:15653 name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid alt_id: CHEBI:18616 alt_id: CHEBI:262 def: "An epoxy monocarboxylic acid that has formula C18H28O3." [] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "12,13(S)-EOT" RELATED [KEGG COMPOUND:] synonym: "12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "[H]C(\\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14u/t16-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBZORUZOSCZRN-WADZLDQLDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04672 "KEGG COMPOUND" is_a: CHEBI:23931 ! epoxy monocarboxylic acid relationship: has_functional_parent CHEBI:38387 ! octadeca-9,11,15-trienoic acid relationship: is_conjugate_acid_of CHEBI:36438 ! (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate [Term] id: CHEBI:15654 name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid alt_id: CHEBI:10940 alt_id: CHEBI:18618 alt_id: CHEBI:263 def: "A (13S)-12,13-epoxyoctadeca-9,11-dienoic acid that has formula C18H30O3." [] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z, 13S)-12,13-epoxyoctadeca-9,11-dienoic acid" RELATED [UniProt:] synonym: "13(S)-EOD" RELATED [KEGG COMPOUND:] synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVKKBAQVWQQHP-XUYSKHMNDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04594 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01070015 "LIPID MAPS instance" xref: LIPID MAPS:LMFA02000023 "LIPID MAPS instance" is_a: CHEBI:19135 ! (13S)-12,13-epoxyoctadeca-9,11-dienoic acid relationship: is_conjugate_acid_of CHEBI:18617 ! (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate [Term] id: CHEBI:15655 name: 13(S)-HPODE alt_id: CHEBI:10941 alt_id: CHEBI:18619 alt_id: CHEBI:18620 alt_id: CHEBI:264 alt_id: CHEBI:39536 def: "A HPODE that has formula C18H32O4." [] synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid" RELATED [UniProt:] synonym: "13(S)-HPODE" EXACT [KEGG COMPOUND:] synonym: "13S-Hydroperoxy-9Z,11E-octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSRHVWSAMTSSN-MUXHCHIXDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:33964-75-9 "CAS Registry Number" xref: KEGG COMPOUND:C04717 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01040001 "LIPID MAPS instance" is_a: CHEBI:36329 ! HPODE relationship: has_functional_parent CHEBI:36025 ! octadeca-9,11-dienoic acid [Term] id: CHEBI:15656 name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid alt_id: CHEBI:18622 alt_id: CHEBI:19145 alt_id: CHEBI:265 def: "A rearrangement and primary peroxidation product of linolenic acid." [] synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAYSZOBJMGOTG-NSZSZQHPDH" RELATED InChIKey [ChEBI:] xref: CiteXplore:7893744 "PubMed citation" xref: KEGG COMPOUND:C04785 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01040067 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:38389 ! (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid relationship: is_conjugate_acid_of CHEBI:36435 ! (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate [Term] id: CHEBI:15657 name: (11S)-11-hydroperoxylinoleic acid alt_id: CHEBI:10943 alt_id: CHEBI:266 def: "A HPODE that has formula C18H32O4." [] synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" RELATED [UniProt:] synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=PLWDMWAXENHPLY-CNBWZNJKDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07338 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01040068 "LIPID MAPS instance" is_a: CHEBI:36329 ! HPODE relationship: has_functional_parent CHEBI:17351 ! linoleic acid [Term] id: CHEBI:15658 name: 7(S),8(S)-DiHODE alt_id: CHEBI:10944 alt_id: CHEBI:267 def: "An octadecanoid that has formula C18H32O4." [] synonym: "(7S,8S)-DiHODE" RELATED [KEGG COMPOUND:] synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" RELATED [UniProt:] synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMONGVDUESEHOK-GMPJRNQQDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07354 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050344 "LIPID MAPS instance" is_a: CHEBI:36326 ! octadecanoid relationship: has_functional_parent CHEBI:17351 ! linoleic acid [Term] id: CHEBI:15659 name: (E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide alt_id: CHEBI:10945 alt_id: CHEBI:18626 alt_id: CHEBI:274 def: "An acrylamide that has formula C11H8N2O5." [] synonym: "(2E)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [KEGG COMPOUND:] synonym: "(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:] synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6+/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LYAHJFZLDZDIOH-UTJOBLTCDL" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C(=C\\c1ccc(o1)[N+]([O-])=O)\\c1ccco1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04621 "KEGG COMPOUND" is_a: CHEBI:22216 ! acrylamides [Term] id: CHEBI:15660 name: (Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide alt_id: CHEBI:11079 alt_id: CHEBI:18811 alt_id: CHEBI:450 alt_id: CHEBI:531102 def: "An acrylamide that has formula C11H8N2O5." [] synonym: "(2Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:] synonym: "(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [KEGG COMPOUND:] synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LYAHJFZLDZDIOH-SDXKRDFODJ" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C(=C/c1ccc(o1)[N+]([O-])=O)\\c1ccco1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04622 "KEGG COMPOUND" is_a: CHEBI:22216 ! acrylamides [Term] id: CHEBI:15661 name: (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid alt_id: CHEBI:10947 alt_id: CHEBI:275 def: "A dicarboxylic acid that has formula C7H8O6." [] synonym: "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid" EXACT [UniProt:] synonym: "(E)-2-(Methoxycarbonylmethyl)butenedioate" RELATED [KEGG COMPOUND:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+/f/h8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRNZYUAGJLJQAM-NWDLUIEUDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11515 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:18012 ! fumaric acid [Term] id: CHEBI:15662 name: (2E)-2,6-dimethylocta-2,7-diene-1,6-diol alt_id: CHEBI:10950 alt_id: CHEBI:276 def: "An octadienediol that has formula C10H18O2." [] synonym: "(2E)-2,6-dimethylocta-2,7-diene-1,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3,7-Dimethylocta-1,6-diene-3,8-diol" RELATED [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=NSMIMJYEKVSYMT-RMKNXTFCBF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04433 "KEGG COMPOUND" is_a: CHEBI:25636 ! octadienediol [Term] id: CHEBI:15663 name: (2E)-3-(methoxycarbonyl)pent-2-enedioic acid alt_id: CHEBI:10951 alt_id: CHEBI:277 def: "A dicarboxylic acid that has formula C7H8O6." [] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT [UniProt:] synonym: "(E)-3-(Methoxycarbonyl)pent-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(\\CC(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYKYSQCLNCYQW-JWRPMYPFDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11514 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:50429 ! (Z)-glutaconic acid [Term] id: CHEBI:15664 name: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate alt_id: CHEBI:10952 alt_id: CHEBI:340699 alt_id: CHEBI:632 def: "A prenol phosphate that has formula C5H12O8P2." [] synonym: "(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-Hydroxy-3-methylbut-2-enyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxy-2-methyl-2-butenyl 4-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O8P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+/f/h7-8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MDSIZRKJVDMQOQ-LLYYXMKWDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11811 "KEGG COMPOUND" is_a: CHEBI:26250 ! prenol phosphate [Term] id: CHEBI:15665 name: (4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:12013 alt_id: CHEBI:1873 alt_id: CHEBI:20418 def: "A hydroxyphenylacetaldehyde oxime that has formula C8H9NO2." [] synonym: "(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybenzeneacetaldehyde, oxime" RELATED [ChemIDplus:] synonym: "4-hydroxyphenylacetaldehyde oxime" RELATED [UniProt:] synonym: "4-Hydroxyphenylacetaldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetaldoxime" RELATED [KEGG COMPOUND:] synonym: "[H]C(Cc1ccc(O)cc1)=NO" RELATED SMILES [ChEBI:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVXJJNJGTDWFLD-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "para-hydroxyphenylacetaldoxime" RELATED [ChemIDplus:] xref: ChemIDplus:23745-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C05602 "KEGG COMPOUND" is_a: CHEBI:24731 ! hydroxyphenylacetaldehyde oxime [Term] id: CHEBI:15666 name: (E)-(4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:10953 alt_id: CHEBI:18628 alt_id: CHEBI:278 def: "A (4-hydroxyphenyl)acetaldehyde oxime that has formula C8H9NO2." [] synonym: "(1E)-(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-hydroxyphenylacetaldehyde oxime" RELATED [UniProt:] synonym: "(E)-4-Hydroxyphenylacetaldehyde-oxime" RELATED [KEGG COMPOUND:] synonym: "[H]\\C(Cc1ccc(O)cc1)=N/O" RELATED SMILES [ChEBI:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=TVXJJNJGTDWFLD-RMKNXTFCBX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04350 "KEGG COMPOUND" is_a: CHEBI:15665 ! (4-hydroxyphenyl)acetaldehyde oxime [Term] id: CHEBI:15667 name: (Z)-(4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:11082 alt_id: CHEBI:11083 alt_id: CHEBI:18816 alt_id: CHEBI:454 def: "A (4-hydroxyphenyl)acetaldehyde oxime that has formula C8H9NO2." [] synonym: "(1Z)-(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-Hydroxyphenylacetaldehyde-oxime" RELATED [KEGG COMPOUND:] synonym: "[H]\\C(Cc1ccc(O)cc1)=N\\O" RELATED SMILES [ChEBI:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=TVXJJNJGTDWFLD-TWGQIWQCBF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04353 "KEGG COMPOUND" is_a: CHEBI:15665 ! (4-hydroxyphenyl)acetaldehyde oxime [Term] id: CHEBI:15668 name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid alt_id: CHEBI:10954 alt_id: CHEBI:18629 alt_id: CHEBI:279 synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT [UniProt:] synonym: "(E)-4-Oxobut-1-ene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(E)-4-oxobut-1-ene-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2-/f/h9,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODTDYYZJDQGKQT-WYXCAQTFDA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C(\\CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04434 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17516 ! but-1-ene-1,2,4-tricarboxylic acid [Term] id: CHEBI:15669 name: trans-cinnamate alt_id: CHEBI:10955 alt_id: CHEBI:12871 alt_id: CHEBI:12879 alt_id: CHEBI:27072 def: "A cinnamate that has formula C9H7O2." [] synonym: "(2E)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+/fC9H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-DWNPUEBVDY" RELATED InChIKey [ChEBI:] synonym: "trans-cinnamate" EXACT [ChEBI:] xref: Beilstein:3904521 "Beilstein Registry Number" xref: ChEBI:C00423 "KEGG COMPOUND" xref: Gmelin:328658 "Gmelin Registry Number" is_a: CHEBI:23248 ! cinnamate relationship: is_conjugate_base_of CHEBI:35697 ! trans-cinnamic acid [Term] id: CHEBI:15670 name: (E)-glutaconic acid alt_id: CHEBI:18631 alt_id: CHEBI:280 def: "A glutaconic acid that has formula C5H6O4." [] synonym: "(2E)-pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "(E)-glutaconic acid" EXACT [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glutaconic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-MMMZNUSEDB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "trans-Glutaconic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:628-48-8 "CAS Registry Number" xref: KEGG COMPOUND:C02214 "KEGG COMPOUND" is_a: CHEBI:24309 ! glutaconic acid relationship: is_conjugate_acid_of CHEBI:36461 ! (E)-glutaconate(1-) [Term] id: CHEBI:15671 name: L-tartaric acid alt_id: CHEBI:18710 alt_id: CHEBI:358 alt_id: CHEBI:45866 def: "A tartaric acid that has formula C4H6O6." [] synonym: "(+)-(R,R)-tartaric acid" RELATED [ChemIDplus:] synonym: "(+)-L-tartaric acid" RELATED [ChemIDplus:] synonym: "(+)-tartaric acid" RELATED [IUPAC:] synonym: "(+)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(+)-Weinsaeure" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-Dihydroxybernsteinsaeure" RELATED [ChemIDplus:] synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "(2R,3R)-tartaric acid" RELATED [IUPAC:] synonym: "(2R,3R)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(R,R)-(+)-tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "(R,R)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-IDFHPUPMDZ" RELATED InChIKey [ChEBI:] synonym: "L(+)-TARTARIC ACID" RELATED [PDBeChem:] synonym: "L-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "L-threaric acid" RELATED [IUPAC:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Rechtsweinsaeure" RELATED [ChEBI:] synonym: "Weinsteinsaeure" RELATED [ChemIDplus:] xref: Beilstein:1725147 "Beilstein Registry Number" xref: Beilstein:4231301 "Beilstein Registry Number" xref: ChemIDplus:526-83-0 "CAS Registry Number" xref: ChemIDplus:87-69-4 "CAS Registry Number" xref: Gmelin:82690 "Gmelin Registry Number" xref: KEGG COMPOUND:87-69-4 "CAS Registry Number" xref: KEGG COMPOUND:C00898 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-69-4 "CAS Registry Number" xref: PDBeChem:TLA "PDBeChem" is_a: CHEBI:26849 ! tartaric acid relationship: is_conjugate_acid_of CHEBI:35398 ! L-tartrate(1-) relationship: is_enantiomer_of CHEBI:15672 ! D-tartaric acid [Term] id: CHEBI:15672 name: D-tartaric acid alt_id: CHEBI:18806 alt_id: CHEBI:446 alt_id: CHEBI:45873 def: "A tartaric acid that has formula C4H6O6." [] synonym: "(-)-(S,S)-tartaric acid" RELATED [ChemIDplus:] synonym: "(-)-D-tartaric acid" RELATED [ChemIDplus:] synonym: "(-)-tartaric acid" RELATED [IUPAC:] synonym: "(-)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(-)-Weinsaeure" RELATED [ChEBI:] synonym: "(2S,3S)-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "(2S,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-tartaric acid" RELATED [IUPAC:] synonym: "(2S,3S)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(S,S)-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "(S,S)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D(-)-TARTARIC ACID" RELATED [PDBeChem:] synonym: "D-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "D-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "D-threaric acid" RELATED [IUPAC:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-DIZWFQAUDT" RELATED InChIKey [ChEBI:] synonym: "Linksweinsaeure" RELATED [ChEBI:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725145 "Beilstein Registry Number" xref: Beilstein:4666810 "Beilstein Registry Number" xref: ChemIDplus:147-71-7 "CAS Registry Number" xref: Gmelin:50225 "Gmelin Registry Number" xref: KEGG COMPOUND:147-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C02107 "KEGG COMPOUND" xref: NIST Chemistry WebBook:147-71-7 "CAS Registry Number" xref: PDBeChem:TAR "PDBeChem" is_a: CHEBI:26849 ! tartaric acid relationship: is_conjugate_acid_of CHEBI:35399 ! D-tartrate(1-) relationship: is_enantiomer_of CHEBI:15671 ! L-tartaric acid [Term] id: CHEBI:15673 name: meso-tartaric acid alt_id: CHEBI:10599 alt_id: CHEBI:25206 alt_id: CHEBI:45680 alt_id: CHEBI:478552 def: "A 2,3-dihydroxybutanedioic acid that has formula C4H6O6." [] synonym: "(2R,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "(2R,3S)-rel-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "(2R,3S)-tartaric acid" RELATED [IUPAC:] synonym: "(R*,S*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "erythraric acid" RELATED [IUPAC:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-UQZNBLRADB" RELATED InChIKey [ChEBI:] synonym: "internally compensated tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "meso-tartaric acid" EXACT [IUPAC:] synonym: "meso-tartaric acid" EXACT [UniProt:] synonym: "meso-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "mesotartaric acid" RELATED [ChemIDplus:] synonym: "Mesoweinsaeure" RELATED [ChEBI:] synonym: "O[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S,R MESO-TARTARIC ACID" RELATED [PDBeChem:] synonym: "unresolvable tartaric acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1725146 "Beilstein Registry Number" xref: Beilstein:4666811 "Beilstein Registry Number" xref: ChemIDplus:147-73-9 "CAS Registry Number" xref: Gmelin:3214 "Gmelin Registry Number" xref: KEGG COMPOUND:147-73-9 "CAS Registry Number" xref: KEGG COMPOUND:C00552 "KEGG COMPOUND" xref: NIST Chemistry WebBook:147-73-9 "CAS Registry Number" xref: PDBeChem:SRT "PDBeChem" is_a: CHEBI:15674 ! 2,3-dihydroxybutanedioic acid relationship: is_conjugate_acid_of CHEBI:35400 ! meso-tartrate(1-) [Term] id: CHEBI:15674 name: 2,3-dihydroxybutanedioic acid alt_id: CHEBI:300071 alt_id: CHEBI:9404 def: "A tetraric acid that has formula C4H6O6." [] synonym: "2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "C4H6O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-AUDIXQRPCT" RELATED InChIKey [ChEBI:] synonym: "OC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:27021 "Gmelin Registry Number" is_a: CHEBI:26933 ! tetraric acid relationship: is_conjugate_acid_of CHEBI:48929 ! 3-carboxy-2,3-dihydroxypropanoate [Term] id: CHEBI:15675 name: (2R)-1-aminopropan-2-ol alt_id: CHEBI:10963 alt_id: CHEBI:18642 alt_id: CHEBI:303 def: "A 1-aminopropan-2-ol that has formula C3H9NO." [] synonym: "(2R)-1-aminopropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-1-aminopropan-2-ol" EXACT [UniProt:] synonym: "(R)-1-Amino-2-propanol" RELATED [KEGG COMPOUND:] synonym: "(R)-1-amino-2-propanol" RELATED [ChEBI:] synonym: "(R)-1-Aminopropan-2-ol" RELATED [KEGG COMPOUND:] synonym: "(R)-1-aminopropan-2-ol" RELATED [ChEBI:] synonym: "C3H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXKKHQJGJAFBHI-GSVOUGTGBU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:35320-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C03194 "KEGG COMPOUND" is_a: CHEBI:19030 ! 1-aminopropan-2-ol [Term] id: CHEBI:15676 name: allantoin alt_id: CHEBI:13761 alt_id: CHEBI:22354 alt_id: CHEBI:2594 def: "An imidazolidine-2,4-dione that has formula C4H6N4O3." [] synonym: "(2,5-dioxo-4-imidazolidinyl)urea" RELATED [ChEBI:] synonym: "5-Ureidohydantoin" RELATED [KEGG COMPOUND:] synonym: "5-ureidohydantoin" RELATED [ChEBI:] synonym: "allantoin" EXACT [UniProt:] synonym: "Allantoin" EXACT [KEGG COMPOUND:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glyoxyldiureide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=POJWUDADGALRAB-BANUENCFCI" RELATED InChIKey [ChEBI:] synonym: "N-(2,5-dioxoimidazolidin-4-yl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)NC1NC(=O)NC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:97-59-6 "CAS Registry Number" xref: KEGG COMPOUND:C01551 "KEGG COMPOUND" is_a: CHEBI:24628 ! imidazolidine-2,4-dione is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:27612 ! hydantoin [Term] id: CHEBI:15677 name: (R)-(-)-allantoin alt_id: CHEBI:10962 alt_id: CHEBI:18640 alt_id: CHEBI:298 def: "An allantoin that has formula C4H6N4O3." [] synonym: "(R)(-)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "(R)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1/f/h6-8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=POJWUDADGALRAB-REXKBWFLDU" RELATED InChIKey [ChEBI:] synonym: "N-[(4R)-2,5-dioxoimidazolidin-4-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)N[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02348 "KEGG COMPOUND" is_a: CHEBI:15676 ! allantoin [Term] id: CHEBI:15678 name: (S)-(+)-allantoin alt_id: CHEBI:11024 alt_id: CHEBI:18724 alt_id: CHEBI:366 def: "An allantoin that has formula C4H6N4O3." [] synonym: "(S)(+)-allantoin" RELATED [ChEBI:] synonym: "(S)(+)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "(S)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1/f/h6-8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=POJWUDADGALRAB-OLMYWSLNDS" RELATED InChIKey [ChEBI:] synonym: "N-[(4S)-2,5-dioxoimidazolidin-4-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)N[C@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02350 "KEGG COMPOUND" is_a: CHEBI:15676 ! allantoin [Term] id: CHEBI:15681 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:10959 alt_id: CHEBI:12288 alt_id: CHEBI:12580 alt_id: CHEBI:15680 alt_id: CHEBI:21147 alt_id: CHEBI:21623 alt_id: CHEBI:5227 def: "A sialodiosylceramide consisting of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1(Glc)1(Neu5Ac)1(Cer)1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-N-acetylneuraminyl-(2->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C42H73N2O21R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ganglioside GM3" RELATED [ChEBI:] synonym: "Hematoside" RELATED [KEGG GLYCAN:] xref: CiteXplore:11164910 "PubMed citation" xref: CiteXplore:15546874 "PubMed citation" xref: CiteXplore:3392043 "PubMed citation" xref: KEGG COMPOUND:C04730 "KEGG COMPOUND" xref: KEGG GLYCAN:G00108 "KEGG GLYCAN" xref: LIPID MAPS:LMSP0601AJ00 "LIPID MAPS instance" is_a: CHEBI:36544 ! sialodiosylceramide [Term] id: CHEBI:15682 name: (N(omega)-L-arginino)succinic acid alt_id: CHEBI:10960 alt_id: CHEBI:21475 alt_id: CHEBI:7098 def: "A modified amino acid that has formula C10H18N4O6." [] synonym: "2-(N(omega)-L-arginino)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(N(omega)-L-arginino)succinic acid" RELATED [UniProt:] synonym: "C10H18N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1/f/h12-15,17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDZOASGQNOPSCU-XICLWQDVDA" RELATED InChIKey [ChEBI:] synonym: "L-Argininosuccinate" RELATED [KEGG COMPOUND:] synonym: "L-argininosuccinate" RELATED [ChEBI:] synonym: "L-Argininosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "L-argininosuccinic acid" RELATED [ChEBI:] synonym: "L-Arginosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "L-arginosuccinic acid" RELATED [ChEBI:] synonym: "N(omega)-(L-Arginino)succinate" RELATED [KEGG COMPOUND:] synonym: "N(omega)-(L-arginino)succinate" RELATED [ChEBI:] synonym: "N-(L-arginino) succinate" RELATED [ChEBI:] synonym: "N-(L-Arginino)succinate" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03406 "KEGG COMPOUND" is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:15683 name: (R)-10-hydroxystearate alt_id: CHEBI:10964 alt_id: CHEBI:18643 def: "A hydroxy monocarboxylic acid anion that has formula C18H35O3." [] synonym: "(10R)-10-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1/fC18H35O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZZVPKITDJCPV-KXPSAQTKDL" RELATED InChIKey [ChEBI:] xref: ChEBI:C03195 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:25629 ! stearate relationship: is_conjugate_base_of CHEBI:33197 ! (R)-10-hydroxystearic acid [Term] id: CHEBI:15684 name: (R)-2,3-dihydroxy-3-methylbutanoic acid alt_id: CHEBI:10966 alt_id: CHEBI:18645 alt_id: CHEBI:305 def: "A 2,3-dihydroxy-3-methylbutanoic acid that has formula C5H10O4." [] synonym: "(2R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT [UniProt:] synonym: "(R)-2,3-Dihydroxy-isovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-GFBCBKCJDW" RELATED InChIKey [ChEBI:] xref: Beilstein:1722372 "Beilstein Registry Number" xref: KEGG COMPOUND:C04272 "KEGG COMPOUND" is_a: CHEBI:15689 ! 2,3-dihydroxy-3-methylbutanoic acid relationship: is_conjugate_acid_of CHEBI:49072 ! (R)-2,3-dihydroxy-3-methylbutanoate [Term] id: CHEBI:15685 name: L-2-succinylamino-6-oxoheptanedioate(3-) alt_id: CHEBI:10967 alt_id: CHEBI:12616 alt_id: CHEBI:21789 def: "A tricarboxylate that has formula C11H12NO8." [] synonym: "(2S)-2-(3-carboxylatopropanamido)-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C11H12NO8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-/m0/s1/fC11H12NO8/h12H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVXSCSNVVZWDD-JPPKADSEDZ" RELATED InChIKey [ChEBI:] synonym: "N-succinyl-L-2-amino-6-oxoheptanedioate" RELATED [IUBMB:] synonym: "N-succinyl-L-2-amino-6-oxopimelate" RELATED [ChEBI:] xref: ChEBI:C04462 "KEGG COMPOUND" is_a: CHEBI:27092 ! tricarboxylate relationship: has_functional_parent CHEBI:36165 ! pimelate(2-) relationship: is_conjugate_base_of CHEBI:35266 ! L-2-succinylamino-6-oxoheptanedioic acid [Term] id: CHEBI:15686 name: (R)-acetoin alt_id: CHEBI:10968 alt_id: CHEBI:10996 alt_id: CHEBI:18680 alt_id: CHEBI:335 alt_id: CHEBI:43026 def: "An acetoin that has formula C4H8O2." [] synonym: "(3R)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "(R)-2-acetoin" RELATED [ChEBI:] synonym: "(R)-3-Hydroxy-2-butanone" RELATED [KEGG COMPOUND:] synonym: "(R)-3-hydroxy-2-butanone" RELATED [ChEBI:] synonym: "(R)-3-Hydroxybutan-2-one" RELATED [KEGG COMPOUND:] synonym: "(R)-3-hydroxybutan-2-one" RELATED [ChEBI:] synonym: "(R)-Acetoin" EXACT [KEGG COMPOUND:] synonym: "(R)-acetoin" EXACT [ChEBI:] synonym: "(R)-Dimethylketol" RELATED [KEGG COMPOUND:] synonym: "(R)-dimethylketol" RELATED [ChEBI:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROWKJAVDOGWPAT-GSVOUGTGBI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:513-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C00810 "KEGG COMPOUND" is_a: CHEBI:15688 ! acetoin [Term] id: CHEBI:15687 name: (S)-acetoin alt_id: CHEBI:11058 alt_id: CHEBI:18770 alt_id: CHEBI:412 alt_id: CHEBI:43165 def: "An acetoin that has formula C4H8O2." [] synonym: "(3S)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "(S)-2-acetoin" RELATED [ChEBI:] synonym: "(S)-Acetoin" EXACT [KEGG COMPOUND:] synonym: "(S)-acetoin" EXACT [ChEBI:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROWKJAVDOGWPAT-VKHMYHEABN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01769 "KEGG COMPOUND" is_a: CHEBI:15688 ! acetoin [Term] id: CHEBI:15688 name: acetoin alt_id: CHEBI:11831 alt_id: CHEBI:13707 alt_id: CHEBI:22181 alt_id: CHEBI:2397 def: "A methyl ketone that has formula C4H8O2." [] synonym: "1-Hydroxyethyl methyl ketone" RELATED [ChemIDplus:] synonym: "2,3-Butanolone" RELATED [ChemIDplus:] synonym: "2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-3-butanone" RELATED [ChemIDplus:] synonym: "3-Hydroxy-2-butanone" RELATED [KEGG COMPOUND:] synonym: "3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybutan-2-one" RELATED [KEGG COMPOUND:] synonym: "Acetoin" EXACT [KEGG COMPOUND:] synonym: "Acetyl methyl carbinol" RELATED [ChemIDplus:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "Dimethylketol" RELATED [KEGG COMPOUND:] synonym: "gamma-Hydroxy-beta-oxobutane" RELATED [ChemIDplus:] synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROWKJAVDOGWPAT-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:513-86-0 "CAS Registry Number" xref: KEGG COMPOUND:513-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C00466 "KEGG COMPOUND" is_a: CHEBI:51867 ! methyl ketone [Term] id: CHEBI:15689 name: 2,3-dihydroxy-3-methylbutanoic acid alt_id: CHEBI:881 def: "A dihydroxy monocarboxylic acid that has formula C5H10O4." [] synonym: "2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxy-isovaleric acid" RELATED [KEGG COMPOUND:] synonym: "alpha,beta-Dihydroxyisovaleric acid" RELATED [ChemIDplus:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-QDQILVOLCL" RELATED InChIKey [ChEBI:] xref: Beilstein:1756569 "Beilstein Registry Number" xref: ChemIDplus:1756-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C04039 "KEGG COMPOUND" is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:11424 ! 2,3-dihydroxy-3-methylbutanoate [Term] id: CHEBI:15690 name: 20-hydroxy-3-oxopregn-4-en-21-al alt_id: CHEBI:11659 alt_id: CHEBI:1290 alt_id: CHEBI:19797 def: "A 21-oxo steroid that has formula C21H30O3." [] synonym: "20-hydroxy-3-oxopregn-4-en-21-al" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Hydroxy-3-oxopregn-4-en-21-al" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIXLXYQKUSOMDM-WYLBFHJUBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04108 "KEGG COMPOUND" is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36886 ! 21-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:15691 name: ferricytochrome c3 alt_id: CHEBI:14242 alt_id: CHEBI:5030 is_a: CHEBI:15991 ! ferricytochrome c is_a: CHEBI:4069 ! cytochrome c3 [Term] id: CHEBI:15692 name: 3'-demethylstaurosporine alt_id: CHEBI:11677 alt_id: CHEBI:1337 synonym: "(5S,6R,7R,9R)-6-hydroxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Demethylstaurosporine" EXACT [KEGG COMPOUND:] synonym: "C27H24N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFYYWLWHOINTHH-ZZMSKVDCDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07349 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15738 ! staurosporine [Term] id: CHEBI:15693 name: aldose alt_id: CHEBI:13755 alt_id: CHEBI:22305 alt_id: CHEBI:2561 def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." [] synonym: "Aldose" EXACT [KEGG COMPOUND:] synonym: "aldoses" RELATED [ChEBI:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQZXJOMYWMBOU-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01370 "KEGG COMPOUND" is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:15694 name: (R)-S-lactoylglutathione alt_id: CHEBI:11014 alt_id: CHEBI:18678 alt_id: CHEBI:355 def: "A glutathione derivative that has formula C13H21N3O8S." [] synonym: "(R)-S-Lactoylglutathione" EXACT [KEGG COMPOUND:] synonym: "C13H21N3O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6?,7-,8-/m0/s1/f/h15-16,19,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=VDYDCVUWILIYQF-FATDTQCVDZ" RELATED InChIKey [ChEBI:] synonym: "S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-lactoylglutathione" RELATED [ChemIDplus:] xref: Beilstein:1717478 "Beilstein Registry Number" xref: ChemIDplus:25138-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C03451 "KEGG COMPOUND" is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:15695 name: D-4-hydroxyphenylglycine alt_id: CHEBI:12887 alt_id: CHEBI:4084 alt_id: CHEBI:41895 alt_id: CHEBI:42712 def: "A 4-hydroxyphenylglycine that has formula C8H9NO3." [] synonym: "(2R)-amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-amino(4-hydroxyphenyl)ethanoic acid" RELATED [PDBeChem:] synonym: "(R)-alpha-Amino-4-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "4-HYDROXYPHENYLGLYCINE" RELATED [PDBeChem:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-4-Hydroxyphenylglycine" EXACT [KEGG COMPOUND:] synonym: "D-N-(4-Hydroxyphenyl)glycine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCWONGJFPCTTL-OVWMGBBEDO" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:22818-40-2 "CAS Registry Number" xref: CiteXplore:7716788 "PubMed citation" xref: KEGG COMPOUND:22818-40-2 "CAS Registry Number" xref: KEGG COMPOUND:C03493 "KEGG COMPOUND" xref: PDBeChem:DGH "PDBeChem" xref: PDBeChem:GHP "PDBeChem" is_a: CHEBI:50418 ! 4-hydroxyphenylglycine [Term] id: CHEBI:15696 name: beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:10401 alt_id: CHEBI:12376 alt_id: CHEBI:22799 is_a: CHEBI:26186 ! polyprenyl phospho oligosaccharide [Term] id: CHEBI:15697 name: apocytochrome c alt_id: CHEBI:13849 alt_id: CHEBI:2782 is_a: CHEBI:13850 ! apoprotein [Term] id: CHEBI:15698 name: 2'-deoxycytidine alt_id: CHEBI:19240 alt_id: CHEBI:207800 alt_id: CHEBI:41806 alt_id: CHEBI:4407 def: "A pyrimidine 2'-deoxyribonucleoside that has formula C9H13N3O4." [] synonym: "2'-deoxycytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxycytidine" EXACT [KEGG COMPOUND:] synonym: "2'-DEOXYCYTIDINE" EXACT [PDBeChem:] synonym: "4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" RELATED [IUPAC:] synonym: "C9H13N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "dC" RELATED [ChEBI:] synonym: "dCYD" RELATED [ChemIDplus:] synonym: "Deoxycytidine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/f/h10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKTSBUTUHBMZGZ-PLLHMPCKDI" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:87567 "Beilstein Registry Number" xref: ChemIDplus:951-77-9 "CAS Registry Number" xref: Gmelin:1321747 "Gmelin Registry Number" xref: KEGG COMPOUND:951-77-9 "CAS Registry Number" xref: KEGG COMPOUND:C00881 "KEGG COMPOUND" xref: NIST Chemistry WebBook:951-77-9 "CAS Registry Number" xref: PDBeChem:DCZ "PDBeChem" is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:15699 name: L-homoserine alt_id: CHEBI:109381 alt_id: CHEBI:13123 alt_id: CHEBI:21330 alt_id: CHEBI:43131 alt_id: CHEBI:6246 def: "A homoserine that has formula C4H9NO3." [] synonym: "(2S)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "2-Amino-4-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAUYVFTDYCKQA-GFBCBKCJDC" RELATED InChIKey [ChEBI:] synonym: "L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Homoserine" EXACT [KEGG COMPOUND:] synonym: "L-HOMOSERINE" EXACT [PDBeChem:] synonym: "N[C@@H](CCO)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1721681 "Beilstein Registry Number" xref: ChemIDplus:672-15-1 "CAS Registry Number" xref: KEGG COMPOUND:672-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C00263 "KEGG COMPOUND" xref: PDBeChem:HSE "PDBeChem" is_a: CHEBI:30653 ! homoserine relationship: is_enantiomer_of CHEBI:30654 ! D-homoserine [Term] id: CHEBI:15700 name: dTDP-glucose alt_id: CHEBI:10528 alt_id: CHEBI:14089 alt_id: CHEBI:14091 alt_id: CHEBI:23556 def: "A dTDP-sugar that has formula C16H26N2O16P2." [] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "dTDPglucose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8?,9+,10+,11+,12-,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-VTPGFXCJDX" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-(3-glucopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00842 "KEGG COMPOUND" is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:15701 name: peptidylproline (omega=180) alt_id: CHEBI:14771 alt_id: CHEBI:25928 alt_id: CHEBI:8019 is_a: CHEBI:25929 ! peptidyl-proline [Term] id: CHEBI:15702 name: terephthalic acid alt_id: CHEBI:26870 alt_id: CHEBI:9452 def: "Aromatic dicarboxylic acid. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids." [] synonym: "1,4-Benzenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKEYFWRCBNTPAC-FLKJISBTCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "para-benzenedicarboxylic acid" RELATED [ChEBI:] synonym: "terephthalic acid" EXACT [IUPAC:] synonym: "Terephthalic acid" EXACT [KEGG COMPOUND:] synonym: "TPA" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1909333 "Beilstein Registry Number" xref: ChemIDplus:100-21-0 "CAS Registry Number" xref: Gmelin:50561 "Gmelin Registry Number" xref: KEGG COMPOUND:100-21-0 "CAS Registry Number" xref: KEGG COMPOUND:C06337 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-21-0 "CAS Registry Number" is_a: CHEBI:26094 ! benzenedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:30801 ! terephthalate(1-) [Term] id: CHEBI:15703 name: maltose 6'-phosphate alt_id: CHEBI:14569 alt_id: CHEBI:25142 alt_id: CHEBI:6669 alt_id: CHEBI:6670 def: "A maltose phosphate that has formula C12H23O14P." [] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-ZJFDXVKYDY" RELATED InChIKey [ChEBI:] synonym: "Maltose 6'-phosphate" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02995 "KEGG COMPOUND" is_a: CHEBI:25143 ! maltose phosphate relationship: has_functional_parent CHEBI:17306 ! maltose [Term] id: CHEBI:15704 name: 6-alkylamino-7-beta-D-glucosylpurine alt_id: CHEBI:12668 alt_id: CHEBI:21879 alt_id: CHEBI:7414 def: "A beta-D-glucopyranoside with a 6-alkylamino-7-H-purin-7-yl substituent at the anomeric carbon atom." [] synonym: "6-alkylamino-7-beta-D-glucosylpurines" RELATED [ChEBI:] synonym: "C11H14N5O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12" RELATED SMILES [ChEBI:] synonym: "N6-Alkylaminopurine-7-beta-D-glucoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04422 "KEGG COMPOUND" is_a: CHEBI:17524 ! 6-alkylaminopurine is_a: CHEBI:21731 ! N-glycosyl compound [Term] id: CHEBI:15705 name: L-alpha-amino acid alt_id: CHEBI:13072 alt_id: CHEBI:13243 alt_id: CHEBI:13797 alt_id: CHEBI:21224 alt_id: CHEBI:6175 synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-2-Amino acid" RELATED [KEGG COMPOUND:] synonym: "L-alpha-amino acid" EXACT [IUPAC:] synonym: "L-alpha-amino acids" RELATED [ChEBI:] synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Amino acid" RELATED [KEGG COMPOUND:] synonym: "L-amino acid" RELATED [UniProt:] xref: KEGG COMPOUND:C00151 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:15707 name: 2,6-dioxo-6-phenylhexanoic acid alt_id: CHEBI:11459 alt_id: CHEBI:19405 alt_id: CHEBI:958 def: "A dioxo monocarboxylic acid that has formula C12H12O4." [] synonym: "2,6-Dioxo-6-phenylhexanoate" RELATED [KEGG COMPOUND:] synonym: "2,6-dioxo-6-phenylhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dioxo-6-phenylhexanoic acid" EXACT [UniProt:] synonym: "C12H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHAWELFEJQCZFJ-YAQRNVERCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)CCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03750 "KEGG COMPOUND" is_a: CHEBI:35951 ! dioxo monocarboxylic acids relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:15708 name: trans-aconitate(3-) alt_id: CHEBI:12869 alt_id: CHEBI:12878 alt_id: CHEBI:27069 alt_id: CHEBI:46108 def: "An aconitate(3-) that has formula C6H3O6." [] synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "ACONITATE ION" RELATED [PDBeChem:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+/fC6H3O6/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-JKZDDAEZDF" RELATED InChIKey [ChEBI:] xref: Beilstein:3907462 "Beilstein Registry Number" xref: ChEBI:C02341 "KEGG COMPOUND" xref: Gmelin:329167 "Gmelin Registry Number" xref: PDBeChem:TRA "PDBeChem" is_a: CHEBI:22210 ! aconitate(3-) relationship: is_conjugate_base_of CHEBI:32806 ! trans-aconitic acid [Term] id: CHEBI:15709 name: xanthotoxol alt_id: CHEBI:10069 alt_id: CHEBI:12267 alt_id: CHEBI:15325 alt_id: CHEBI:27332 alt_id: CHEBI:306131 def: "A 8-hydroxyfurocoumarin that has formula C11H6O4." [] synonym: "8-Hydroxyfuranocoumarin" RELATED [KEGG COMPOUND:] synonym: "9-hydroxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWVYQQGERKEAHW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Oc1c2occc2cc2ccc(=O)oc12" RELATED SMILES [ChEBI:] synonym: "Xanthotoxol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:2009-24-7 "CAS Registry Number" xref: KEGG COMPOUND:C00841 "KEGG COMPOUND" is_a: CHEBI:52025 ! 8-hydroxyfurocoumarin [Term] id: CHEBI:15710 name: betaine aldehyde alt_id: CHEBI:13896 alt_id: CHEBI:22859 alt_id: CHEBI:3074 alt_id: CHEBI:41256 def: "An aldehyde that has formula C5H12NO." [] synonym: "[H]C(=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Betaine aldehyde" EXACT [KEGG COMPOUND:] synonym: "BETAINE ALDEHYDE" EXACT [PDBeChem:] synonym: "C5H12NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXKNCCSPZDCRFD-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethyl-2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1748566 "Beilstein Registry Number" xref: ChemIDplus:7418-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C00576 "KEGG COMPOUND" xref: PDBeChem:BTL "PDBeChem" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:15711 name: 1D-1-O-(indol-3-yl)acetyl-myo-inositol alt_id: CHEBI:14450 alt_id: CHEBI:19425 alt_id: CHEBI:5908 def: "An indole that has formula C16H19NO7." [] synonym: "1D-1-O-(indol-3-yl)acetyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUACNUJFOIKYPQ-BKQXGZDCBJ" RELATED InChIKey [ChEBI:] synonym: "Indol-3-ylacetyl-1D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Indol-3-ylacetyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Indole-3-ylacetyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03868 "KEGG COMPOUND" is_a: CHEBI:24828 ! indoles relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:15712 name: 2,3-dihydrobiochanin A alt_id: CHEBI:14143 alt_id: CHEBI:23731 alt_id: CHEBI:4554 def: "An isoflavanone that has formula C16H14O5." [] synonym: "2,3-dihydrobiochanin A" EXACT [IUBMB:] synonym: "2,3-Dihydrobiochanin A" EXACT [KEGG COMPOUND:] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "Dihydrobiochanin A" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPZQBSCTDLGDBP-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:66152-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C02675 "KEGG COMPOUND" is_a: CHEBI:38741 ! isoflavanones relationship: has_functional_parent CHEBI:17574 ! biochanin A [Term] id: CHEBI:15713 name: UTP alt_id: CHEBI:13510 alt_id: CHEBI:27233 alt_id: CHEBI:316457 alt_id: CHEBI:9850 def: "A pyrimidine ribonucleoside 5'-triphosphate that has formula C9H15N2O15P3." [] synonym: "5'-UTP" RELATED [ChemIDplus:] synonym: "C9H15N2O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "H4utp" RELATED [ChEBI:] synonym: "InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGAVKCOVUIYSFO-SJPHOBGWDO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "uridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-triphosphoric acid" RELATED [ChemIDplus:] synonym: "Uridine triphosphate" RELATED [KEGG COMPOUND:] synonym: "UTP" EXACT [KEGG COMPOUND:] xref: Beilstein:71520 "Beilstein Registry Number" xref: ChemIDplus:63-39-8 "CAS Registry Number" xref: Gmelin:307896 "Gmelin Registry Number" xref: KEGG COMPOUND:63-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C00075 "KEGG COMPOUND" is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:37044 ! pyrimidine ribonucleoside 5'-triphosphate relationship: is_conjugate_acid_of CHEBI:46398 ! UTP(4-) [Term] id: CHEBI:15714 name: sinapic acid alt_id: CHEBI:26681 alt_id: CHEBI:279595 alt_id: CHEBI:45676 alt_id: CHEBI:624151 alt_id: CHEBI:9152 def: "A monohydroxycinnamic acid that has formula C11H12O5." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dimethoxy-4-hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "C11H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCMORTLOPMLEFB-VENOTMPWDC" RELATED InChIKey [ChEBI:] synonym: "Sinapic acid" EXACT [KEGG COMPOUND:] synonym: "SINAPINATE" RELATED [PDBeChem:] xref: Beilstein:2699118 "Beilstein Registry Number" xref: ChemIDplus:530-59-6 "CAS Registry Number" xref: KEGG COMPOUND:530-59-6 "CAS Registry Number" xref: KEGG COMPOUND:C00482 "KEGG COMPOUND" xref: NIST Chemistry WebBook:530-59-6 "CAS Registry Number" xref: PDBeChem:SXX "PDBeChem" is_a: CHEBI:24688 ! monohydroxycinnamic acid relationship: is_conjugate_acid_of CHEBI:30023 ! sinapate [Term] id: CHEBI:15715 name: streptomycin 3''-phosphate alt_id: CHEBI:15120 alt_id: CHEBI:26785 alt_id: CHEBI:9285 def: "A streptomycin phosphate that has formula C21H40N7O15P." [] synonym: "[2-deoxy-2-(dimethylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1NC" RELATED SMILES [ChEBI:] synonym: "C21H40N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,36-37H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BFUAJTIVTIKBSB-QUPIVKIRDJ" RELATED InChIKey [ChEBI:] synonym: "streptomycin 3''-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "Streptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03731 "KEGG COMPOUND" is_a: CHEBI:26787 ! streptomycin phosphate [Term] id: CHEBI:15716 name: 12-hydroxydihydrochelirubine alt_id: CHEBI:11317 alt_id: CHEBI:19139 alt_id: CHEBI:741 synonym: "12-Hydroxychelirubine" RELATED [KEGG COMPOUND:] synonym: "12-hydroxychelirubine" RELATED [ChEBI:] synonym: "12-Hydroxydihydrochelirubine" EXACT [KEGG COMPOUND:] synonym: "5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHAJESKGINQOW-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05193 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17031 ! chelirubine [Term] id: CHEBI:15717 name: 4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:12052 alt_id: CHEBI:1950 alt_id: CHEBI:20486 def: "A 3beta-hydroxy steroid that has formula C29H50O2." [] synonym: "4alpha-methyl-4beta-hydroxymethyl-5alpha-cholest-7-en-3beta-ol" RELATED [ChEBI:] synonym: "4beta-(hydroxymethyl)-4-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWEXIFLNCXYYAA-QQHSWTODBH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04814 "KEGG COMPOUND" is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35865 ! 5alpha-cholest-7-ene [Term] id: CHEBI:15718 name: 2,3',4,6-tetrahydroxybenzophenone alt_id: CHEBI:11406 alt_id: CHEBI:19291 alt_id: CHEBI:545214 alt_id: CHEBI:861 def: "A hydroxybenzophenone that has formula C13H10O5." [] synonym: "(3-hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3',4,6-Tetrahydroxybenzophenone" EXACT [KEGG COMPOUND:] synonym: "C13H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWRYPHZJTWQLFX-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06355 "KEGG COMPOUND" is_a: CHEBI:24677 ! hydroxybenzophenone [Term] id: CHEBI:15719 name: ferricytochrome alt_id: CHEBI:14235 alt_id: CHEBI:5021 def: "Any cytochrome containing a ferriheme." [] synonym: "ferricytochrome" EXACT [UniProt:] synonym: "Ferricytochrome" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00923 "KEGG COMPOUND" is_a: CHEBI:4056 ! cytochrome relationship: has_part CHEBI:38574 ! ferriheme [Term] id: CHEBI:15720 name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate alt_id: CHEBI:12265 alt_id: CHEBI:20807 alt_id: CHEBI:2326 def: "An organic anion that has formula C18H29O3." [] synonym: "8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate" RELATED [KEGG COMPOUND:] synonym: "C18H29O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1/fC18H29O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZXZFDKIRZBJEP-UNEULJHODD" RELATED InChIKey [ChEBI:] synonym: "OPC-8:0" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04780 "KEGG COMPOUND" is_a: CHEBI:25696 ! organic anion relationship: has_functional_parent CHEBI:25646 ! octanoate relationship: is_conjugate_base_of CHEBI:49265 ! 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid [Term] id: CHEBI:15721 name: sedoheptulose 7-phosphate alt_id: CHEBI:15073 alt_id: CHEBI:15074 alt_id: CHEBI:26621 alt_id: CHEBI:4244 alt_id: CHEBI:9083 def: "A ketoheptose phosphate that has formula C7H15O10P." [] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "altro-Heptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-altro-hept-2-ulose 7-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altro-Heptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-Sedoheptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1/f/h14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=JDTUMPKOJBQPKX-OQQFCZIMDA" RELATED InChIKey [ChEBI:] synonym: "Sedoheptulose 7-phosphate" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2646-35-7 "CAS Registry Number" xref: KEGG COMPOUND:C00281 "KEGG COMPOUND" xref: KEGG COMPOUND:C05382 "KEGG COMPOUND" is_a: CHEBI:35133 ! ketoheptose phosphate relationship: has_functional_parent CHEBI:16802 ! sedoheptulose [Term] id: CHEBI:15723 name: 1,6-bis-O-galloyl-beta-D-glucose alt_id: CHEBI:11211 alt_id: CHEBI:18977 alt_id: CHEBI:584790 alt_id: CHEBI:650 def: "A galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions." [] synonym: "1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O,6-O-Digalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:] synonym: "1-O,6-O-digalloyl-beta-D-glucose" RELATED [ChEBI:] synonym: "C20H20O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYGRISUQIZNHGM-IVABAYMNBE" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04101 "KEGG COMPOUND" is_a: CHEBI:24183 ! galloyl beta-D-glucose [Term] id: CHEBI:15724 name: trimethylamine N-oxide alt_id: CHEBI:15262 alt_id: CHEBI:15263 alt_id: CHEBI:27126 alt_id: CHEBI:9733 synonym: "(CH3)3NO" RELATED [IUPAC:] synonym: "C3H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9NO/c1-4(2,3)5/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UYPYRKYUKCHHIB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "N(CH3)3O" RELATED [ChEBI:] synonym: "N,N-dimethylmethanamine oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "TMAO" RELATED [NIST Chemistry WebBook:] synonym: "Trimethylamine N-oxide" EXACT [KEGG COMPOUND:] synonym: "trimethylamine oxide" RELATED [NIST Chemistry WebBook:] synonym: "Trimethylaminoxid" RELATED [ChEBI:] synonym: "trimethyloxamine" RELATED [ChemIDplus:] xref: Beilstein:1734787 "Beilstein Registry Number" xref: ChemIDplus:1184-78-7 "CAS Registry Number" xref: Gmelin:1839 "Gmelin Registry Number" xref: KEGG COMPOUND:1184-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C01104 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1184-78-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:18139 ! trimethylamine relationship: has_role CHEBI:25728 ! osmolyte [Term] id: CHEBI:15725 name: trimethylenediamine alt_id: CHEBI:11166 alt_id: CHEBI:14901 alt_id: CHEBI:26285 alt_id: CHEBI:392993 alt_id: CHEBI:39528 alt_id: CHEBI:519 def: "Organic compound comprising a propane skeleton with amino substituents at positions 1 and 3." [] synonym: "1,3-DIAMINOPROPANE" RELATED [PDBeChem:] synonym: "1,3-Diaminopropane" RELATED [KEGG COMPOUND:] synonym: "1,3-Propanediamine" RELATED [KEGG COMPOUND:] synonym: "C3H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XFNJVJPLKCPIBV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "NCCCN" RELATED SMILES [ChEBI:] synonym: "propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Propane-1,3-diamine" RELATED [KEGG COMPOUND:] synonym: "tn" RELATED [IUPAC:] synonym: "Trimethylenediamine" EXACT [KEGG COMPOUND:] xref: Beilstein:605277 "Beilstein Registry Number" xref: ChemIDplus:109-76-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:1298 "Gmelin Registry Number" xref: KEGG COMPOUND:109-76-2 "CAS Registry Number" xref: KEGG COMPOUND:C00986 "KEGG COMPOUND" xref: NIST Chemistry WebBook:109-76-2 "CAS Registry Number" xref: PDBeChem:13D "PDBeChem" is_a: CHEBI:35411 ! alkane-alpha,omega-diamine [Term] id: CHEBI:15727 name: carnosine alt_id: CHEBI:13948 alt_id: CHEBI:23040 alt_id: CHEBI:3428 def: "A N-acylamino acid that has formula C9H14N4O3." [] synonym: "C9H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carnosine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1/f/h11,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQOVPNPJLQNMDC-NTRYZNAUDT" RELATED InChIKey [ChEBI:] synonym: "N(alpha)-(beta-alanyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalpha-(beta-alanyl)-L-histidine" RELATED [KEGG COMPOUND:] synonym: "NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:305-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C00386 "KEGG COMPOUND" is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:51569 ! N-acylamino acid [Term] id: CHEBI:15728 name: 4-guanidinobutanoic acid alt_id: CHEBI:11991 alt_id: CHEBI:125547 alt_id: CHEBI:1834 alt_id: CHEBI:20372 synonym: "4-(carbamimidamido)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Guanidinobutanoate" RELATED [KEGG COMPOUND:] synonym: "4-guanidinobutanoic acid" EXACT [UniProt:] synonym: "4-Guanidinobutyric acid" RELATED [ChemIDplus:] synonym: "C5H11N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-Guanidinobutyrate" RELATED [ChemIDplus:] synonym: "InChI=1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/f/h6,8-9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TUHVEAJXIMEOSA-QOCXNPPVCR" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NCCCC(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:463-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C01035 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:15729 name: L-ornithine alt_id: CHEBI:13148 alt_id: CHEBI:21367 alt_id: CHEBI:6280 def: "An ornithine that has formula C5H12N2O2." [] synonym: "(2S)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,5-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2,5-Diaminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2,5-diaminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-ornithine" RELATED [ChemIDplus:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-PLBDYLFSDZ" RELATED InChIKey [ChEBI:] synonym: "L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ornithine" EXACT [KEGG COMPOUND:] synonym: "L-ornithine" EXACT [ChEBI:] synonym: "NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1722298 "Beilstein Registry Number" xref: ChemIDplus:70-26-8 "CAS Registry Number" xref: Gmelin:327282 "Gmelin Registry Number" xref: KEGG COMPOUND:70-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C00077 "KEGG COMPOUND" is_a: CHEBI:18257 ! ornithine relationship: is_conjugate_acid_of CHEBI:46914 ! L-ornithinate relationship: is_conjugate_base_of CHEBI:46911 ! L-ornithinium(1+) relationship: is_enantiomer_of CHEBI:16176 ! D-ornithine [Term] id: CHEBI:15730 name: pyruvate oxime alt_id: CHEBI:14988 alt_id: CHEBI:26464 alt_id: CHEBI:8686 def: "A ketoxime that has formula C3H5NO3." [] synonym: "2-(hydroxyimino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oximinopropanoic acid" RELATED [ChemIDplus:] synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVGBKLTYYAYYGY-JSWHHWTPCU" RELATED InChIKey [ChEBI:] synonym: "Pyruvate oxime" EXACT [KEGG COMPOUND:] synonym: "pyruvatoxime" RELATED [ChemIDplus:] synonym: "pyruvic oxime" RELATED [ChemIDplus:] xref: Beilstein:1747144 "Beilstein Registry Number" xref: ChemIDplus:2211-14-5 "CAS Registry Number" xref: Gmelin:217667 "Gmelin Registry Number" xref: KEGG COMPOUND:C02193 "KEGG COMPOUND" is_a: CHEBI:24983 ! ketoxime [Term] id: CHEBI:15732 name: phosphonoacetic acid alt_id: CHEBI:14824 alt_id: CHEBI:181347 alt_id: CHEBI:26071 alt_id: CHEBI:44900 alt_id: CHEBI:8156 synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUYJLQHKOGNDPB-VDBCHIHOCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Phosphonoacetate" RELATED [KEGG COMPOUND:] synonym: "phosphonoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphonoacetic acid" EXACT [KEGG COMPOUND:] synonym: "phosphonoacetic acid" EXACT [UniProt:] xref: KEGG COMPOUND:4408-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C05682 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:15733 name: N-methylaniline alt_id: CHEBI:12518 alt_id: CHEBI:21761 alt_id: CHEBI:385747 alt_id: CHEBI:7312 def: "A methylaniline that has formula C7H9N." [] synonym: "(Methylamino)benzene" RELATED [ChemIDplus:] synonym: "C7H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AFBPFSWMIHJQDM-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Methylaniline" RELATED [ChemIDplus:] synonym: "Methylphenylamine" RELATED [ChemIDplus:] synonym: "Monomethylaniline" RELATED [ChemIDplus:] synonym: "N-Methyl-N-phenylamine" RELATED [NIST Chemistry WebBook:] synonym: "N-Methylaminobenzene" RELATED [ChemIDplus:] synonym: "N-Methylaniline" EXACT [KEGG COMPOUND:] synonym: "N-Methylbenzenamine" RELATED [KEGG COMPOUND:] synonym: "N-Methylphenylamine" RELATED [ChemIDplus:] synonym: "N-Monomethylaniline" RELATED [ChemIDplus:] synonym: "N-Phenylmethylamine" RELATED [ChemIDplus:] xref: ChemIDplus:100-61-8 "CAS Registry Number" xref: KEGG COMPOUND:100-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C02299 "KEGG COMPOUND" is_a: CHEBI:25275 ! methylaniline [Term] id: CHEBI:15734 name: primary alcohol alt_id: CHEBI:13676 alt_id: CHEBI:14887 alt_id: CHEBI:26262 alt_id: CHEBI:8406 def: "A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it." [] synonym: "1-Alcohol" RELATED [KEGG COMPOUND:] synonym: "[H]C([H])(O)[*]" RELATED SMILES [ChEBI:] synonym: "CH3OR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Primary alcohol" EXACT [KEGG COMPOUND:] synonym: "primary alcohols" RELATED [ChEBI:] xref: KEGG COMPOUND:C00226 "KEGG COMPOUND" is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:15735 name: S-formylmycothiol alt_id: CHEBI:12765 alt_id: CHEBI:22045 alt_id: CHEBI:8957 def: "A 2-deoxy-alpha-D-glucoside that has formula C18H30N2O13S." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-formyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-O-[2-(N-acetyl-S-formyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol" RELATED [IUPAC:] synonym: "[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C18H30N2O13S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1/f/h19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=JFPVMCRFDBEEHF-VTDJMZJPDX" RELATED InChIKey [ChEBI:] synonym: "S-Formylmycothiol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06718 "KEGG COMPOUND" is_a: CHEBI:37449 ! 2-deoxy-alpha-D-glucoside relationship: has_functional_parent CHEBI:16768 ! mycothiol [Term] id: CHEBI:15737 name: N-carbamoylsarcosine alt_id: CHEBI:12498 alt_id: CHEBI:21692 alt_id: CHEBI:7259 def: "A N-methylglycine that has formula C4H8N2O3." [] synonym: "[carbamoyl(methyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/f/h7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SREKYKXYSQMOIB-PTAWIYCUCS" RELATED InChIKey [ChEBI:] synonym: "N-Carbamoylsarcosine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01043 "KEGG COMPOUND" is_a: CHEBI:21766 ! N-methylglycine [Term] id: CHEBI:15738 name: staurosporine alt_id: CHEBI:15106 alt_id: CHEBI:45788 alt_id: CHEBI:473381 alt_id: CHEBI:9252 def: "An indolocarbazole alkaloid that has formula C28H26N4O3." [] synonym: "(+)-Staurosporine" RELATED [ChemIDplus:] synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H26N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=HKSZLNNOFSGOKW-PULLEYNNDJ" RELATED InChIKey [ChEBI:] synonym: "Staurosporin" RELATED [ChemIDplus:] synonym: "Staurosporine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:62996-74-1 "CAS Registry Number" xref: DrugBank:DB02010 "DrugBank" xref: KEGG COMPOUND:62996-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C02079 "KEGG COMPOUND" is_a: CHEBI:37697 ! indolocarbazole alkaloid is_a: CHEBI:38165 ! organic heterooctacyclic compound is_a: CHEBI:51915 ! indolocarbazole relationship: has_role CHEBI:37700 ! protein kinase C inhibitor [Term] id: CHEBI:15739 name: isopropylamine alt_id: CHEBI:14476 alt_id: CHEBI:24914 alt_id: CHEBI:290174 alt_id: CHEBI:6045 def: "An alkylamine that has formula C3H9N." [] synonym: "2-aminopropane" RELATED [ChEBI:] synonym: "2-Aminopropane" RELATED [KEGG COMPOUND:] synonym: "2-propanamine" RELATED [ChEBI:] synonym: "2-Propanamine" RELATED [KEGG COMPOUND:] synonym: "C3H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJWLVOIRVHMVIS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Isopropylamine" EXACT [KEGG COMPOUND:] synonym: "Monoisopropylamine" RELATED [KEGG COMPOUND:] synonym: "propan-2-amine" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0656 "UM-BBD compID" xref: KEGG COMPOUND:75-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C06748 "KEGG COMPOUND" is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:15740 name: formate alt_id: CHEBI:14276 alt_id: CHEBI:24081 def: "A monocarboxylic acid anion that has formula CHO2." [] synonym: "[H]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "CHO2" RELATED FORMULA [ChEBI:] synonym: "formate" EXACT IUPAC_NAME [IUPAC:] synonym: "formic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "HCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/p-1/fCHO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDAGIHXWWSANSR-ASVDBMMWCU" RELATED InChIKey [ChEBI:] xref: Beilstein:1901205 "Beilstein Registry Number" xref: ChEBI:C00058 "KEGG COMPOUND" xref: ChEBI:c0106 "UM-BBD compID" xref: ChemIDplus:71-47-6 "CAS Registry Number" xref: Gmelin:1006 "Gmelin Registry Number" xref: NIST Chemistry WebBook:71-47-6 "CAS Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30751 ! formic acid [Term] id: CHEBI:15741 name: succinic acid alt_id: CHEBI:116740 alt_id: CHEBI:22943 alt_id: CHEBI:26807 alt_id: CHEBI:45639 alt_id: CHEBI:9304 def: "An alpha,omega-dicarboxylic acid that has formula C4H6O4." [] synonym: "1,2-ethanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "acide butanedioique" RELATED [ChEBI:] synonym: "acide succinique" RELATED [ChEBI:] synonym: "acidum succinicum" RELATED [ChemIDplus:] synonym: "amber acid" RELATED [NIST Chemistry WebBook:] synonym: "asuccin" RELATED [NIST Chemistry WebBook:] synonym: "Bernsteinsaeure" RELATED [ChEBI:] synonym: "Butandisaeure" RELATED [ChemIDplus:] synonym: "butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanedionic acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethylenesuccinic acid" RELATED [KEGG COMPOUND:] synonym: "HOOC-CH2-CH2-COOH" RELATED [IUPAC:] synonym: "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDYFGRWQOYBRFD-AOTPWWKUCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "spirit of amber" RELATED [ChEBI:] synonym: "succinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "SUCCINIC ACID" EXACT [PDBeChem:] synonym: "Succinic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:1754069 "Beilstein Registry Number" xref: ChemIDplus:110-15-6 "CAS Registry Number" xref: Gmelin:2785 "Gmelin Registry Number" xref: KEGG COMPOUND:110-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C00042 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170043 "LIPID MAPS instance" xref: NIST Chemistry WebBook:110-15-6 "CAS Registry Number" xref: PDBeChem:SIN "PDBeChem" is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:30779 ! succinate(1-) [Term] id: CHEBI:15742 name: pseudotropine alt_id: CHEBI:14963 alt_id: CHEBI:26363 alt_id: CHEBI:45199 alt_id: CHEBI:8609 def: "A tropane alkaloid that has formula C8H15NO." [] synonym: "(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [IUPAC:] synonym: "1alphaH,5alphaH-tropan-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "3-pseudotropanol" RELATED [ChemIDplus:] synonym: "3beta-tropanol" RELATED [NIST Chemistry WebBook:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-" RELATED InChI [ChEBI:] synonym: "InChIKey=CYHOMWAPJJPNMW-RNLVFQAGBX" RELATED InChIKey [ChEBI:] synonym: "pseudotropanol" RELATED [NIST Chemistry WebBook:] synonym: "PSEUDOTROPINE" EXACT [PDBeChem:] synonym: "Pseudotropine" EXACT [KEGG COMPOUND:] synonym: "psi-tropine" RELATED [ChemIDplus:] synonym: "tropan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:80189 "Beilstein Registry Number" xref: ChemIDplus:135-97-7 "CAS Registry Number" xref: KEGG COMPOUND:135-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C02066 "KEGG COMPOUND" xref: NIST Chemistry WebBook:135-97-7 "CAS Registry Number" xref: PDBeChem:PTO "PDBeChem" is_a: CHEBI:37332 ! tropane alkaloid [Term] id: CHEBI:15743 name: butanal alt_id: CHEBI:13923 alt_id: CHEBI:22938 alt_id: CHEBI:3233 def: "A member of the butanals that has formula C4H8O." [] synonym: "[H]C(=O)CCC" RELATED SMILES [ChEBI:] synonym: "butanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanal" EXACT [KEGG COMPOUND:] synonym: "Butyraldehyde" RELATED [KEGG COMPOUND:] synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:123-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C01412 "KEGG COMPOUND" is_a: CHEBI:22939 ! butanals [Term] id: CHEBI:15744 name: dTDP-4-dehydro-6-deoxy-L-mannose alt_id: CHEBI:10511 alt_id: CHEBI:14082 alt_id: CHEBI:23543 synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "dTDP-4-oxo-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "dTDP-4-oxo-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-MHHHFKCXDR" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00688 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35252 ! dTDP-L-mannose [Term] id: CHEBI:15745 name: 2-aminomuconic 6-semialdehyde alt_id: CHEBI:1022 alt_id: CHEBI:11525 alt_id: CHEBI:11526 alt_id: CHEBI:19474 def: "A muconic semialdehyde that has formula C6H7NO3." [] synonym: "(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminomuconate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Aminomuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-aminomuconic semialdehyde" RELATED [ChEBI:] synonym: "[H]C(=O)\\C=C/C=C(/N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCGTZPZKJPTAEP-DEQYAWIXDU" RELATED InChIKey [ChEBI:] xref: ChEBI:c0318 "UM-BBD compID" xref: KEGG COMPOUND:C03824 "KEGG COMPOUND" is_a: CHEBI:38436 ! muconic semialdehyde [Term] id: CHEBI:15746 name: spermine alt_id: CHEBI:130697 alt_id: CHEBI:15098 alt_id: CHEBI:26734 alt_id: CHEBI:45583 alt_id: CHEBI:9219 def: "A 10-carbon aliphatic polyamine with broad actions on cellular metabolism." [] synonym: "4,9-diaza-1,12-dodecanediamine" RELATED [NIST Chemistry WebBook:] synonym: "4,9-diazadodecane-1,12-diamine" RELATED [NIST Chemistry WebBook:] synonym: "C10H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFNFFQXMRSDOHW-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N,N'-Bis(3-aminopropyl)-1,4-butanediamine" RELATED [KEGG COMPOUND:] synonym: "N,N'-bis(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCNCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "SPERMINE" EXACT [PDBeChem:] synonym: "Spermine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1750791 "Beilstein Registry Number" xref: ChemIDplus:71-44-3 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:454653 "Gmelin Registry Number" xref: KEGG COMPOUND:71-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C00750 "KEGG COMPOUND" xref: NIST Chemistry WebBook:71-44-3 "CAS Registry Number" xref: PDBeChem:SPM "PDBeChem" is_a: CHEBI:39166 ! tetraamine is_a: CHEBI:39474 ! polyazaalkane relationship: has_role CHEBI:52206 ! biochemical role [Term] id: CHEBI:15748 name: D-glucuronate alt_id: CHEBI:12975 alt_id: CHEBI:21013 synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-glucuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucuronate" EXACT [KEGG COMPOUND:] synonym: "Glucuronate" RELATED [KEGG COMPOUND:] xref: ChEBI:C00191 "KEGG COMPOUND" is_a: CHEBI:24297 ! glucuronate relationship: is_conjugate_base_of CHEBI:4178 ! D-glucuronic acid [Term] id: CHEBI:15749 name: 3-carboxy-cis,cis-muconic acid alt_id: CHEBI:11766 alt_id: CHEBI:11767 alt_id: CHEBI:12801 alt_id: CHEBI:1468 alt_id: CHEBI:19976 def: "A tricarboxylic acid that has formula C7H6O6." [] synonym: "(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "3-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-cis,cis-muconic acid" EXACT [UniProt:] synonym: "beta-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "beta-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis,cis-butadiene-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "cis,cis-Butadiene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJOVGYUGXHIVAY-HCQGOYLFDY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0191 "UM-BBD compID" xref: KEGG COMPOUND:1116-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C01163 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:15750 name: dolichyl diphosphate alt_id: CHEBI:14197 alt_id: CHEBI:23876 alt_id: CHEBI:4691 def: "A dolichol phosphate that has formula C25H46O7P2." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C25H46O7P2" RELATED FORMULA [ChEBI:] synonym: "Dolichol diphosphate" RELATED [KEGG COMPOUND:] synonym: "Dolichol pyrophosphate" RELATED [ChemIDplus:] synonym: "Dolichyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Dolichyl pyrophosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-/f/h26-27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXGLYEVGJRXBTP-JTUCUCCXDA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37247-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C00621 "KEGG COMPOUND" is_a: CHEBI:23875 ! dolichol phosphate [Term] id: CHEBI:15751 name: ADP alpha-D-glucoside alt_id: CHEBI:13230 alt_id: CHEBI:20846 alt_id: CHEBI:2349 alt_id: CHEBI:40615 alt_id: CHEBI:477448 def: "An alpha-D-glucoside that has formula C16H25N5O15P2." [] synonym: "adenosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine diphosphate glucose" RELATED [ChemIDplus:] synonym: "Adenosine diphosphoglucose" RELATED [KEGG COMPOUND:] synonym: "Adenosine pyrophosphateglucose" RELATED [ChemIDplus:] synonym: "ADPG" RELATED [ChemIDplus:] synonym: "ADPglucose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1/f/h28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPZSXYXPSUOPY-WKJBWDRLDM" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2140-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C00498 "KEGG COMPOUND" is_a: CHEBI:17193 ! ADP-aldose is_a: CHEBI:22390 ! alpha-D-glucoside [Term] id: CHEBI:15753 name: 2-oxoadipic acid alt_id: CHEBI:11635 alt_id: CHEBI:1247 alt_id: CHEBI:19737 def: "An oxo dicarboxylic acid that has formula C6H8O5." [] synonym: "2-Oxoadipate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoadipic acid" EXACT [KEGG COMPOUND:] synonym: "2-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGSBNBBHOZHUBO-PSPNOWEWCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:3184-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C00322 "KEGG COMPOUND" is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: has_functional_parent CHEBI:30832 ! adipic acid [Term] id: CHEBI:15754 name: 3-O-beta-D-galactosyl-sn-glycerol alt_id: CHEBI:11746 alt_id: CHEBI:1677 alt_id: CHEBI:20243 alt_id: CHEBI:5259 alt_id: CHEBI:582564 def: "A galactosylglycerol that has formula C9H18O8." [] synonym: "(2R)-2,3-dihydroxypropyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-beta-D-Galactosyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "3-O-beta-D-galactosyl-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C9H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Galactosylglycerol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHJUPBDCSOGIKX-NTXXKDEIBK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05401 "KEGG COMPOUND" is_a: CHEBI:24168 ! galactosylglycerol [Term] id: CHEBI:15755 name: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate alt_id: CHEBI:11900 alt_id: CHEBI:20211 alt_id: CHEBI:58663 alt_id: CHEBI:59453 synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1/fC24H39O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-HBHZGGKKDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 ! bile acid anion relationship: is_conjugate_base_of CHEBI:36240 ! 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid [Term] id: CHEBI:15756 name: palmitic acid alt_id: CHEBI:233028 alt_id: CHEBI:24541 alt_id: CHEBI:44952 alt_id: CHEBI:7896 synonym: "CCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=IPCSVZSSVZVIGE-HCKMINDGCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:29889 ! palmitate [Term] id: CHEBI:15757 name: (S)-4-amino-5-oxopentanoic acid alt_id: CHEBI:18756 alt_id: CHEBI:404 alt_id: CHEBI:42823 alt_id: CHEBI:42827 def: "A gamma-amino acid that has formula C5H9NO3." [] synonym: "(4S)-4-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-Amino-5-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-4-amino-5-oxopentanoic acid" EXACT [UniProt:] synonym: "(S)-4-amino-5-oxopentanoic acid" EXACT [ChemIDplus:] synonym: "4-AMINO-5-OXO-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "[H]C(=O)[C@@H](N)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "glutamate-1-semialdehyde" RELATED [ChemIDplus:] synonym: "InChI=1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUUQNGXJSEWTF-PLBDYLFSDY" RELATED InChIKey [ChEBI:] synonym: "L-Glutamate 1-semialdehyde" RELATED [KEGG COMPOUND:] xref: ChemIDplus:68462-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C03741 "KEGG COMPOUND" xref: PDBeChem:GLQ "PDBeChem" is_a: CHEBI:33707 ! gamma-amino acid is_a: CHEBI:35952 ! 5-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:11022 ! (S)-4-amino-5-oxopentanoate [Term] id: CHEBI:15758 name: leucocyanidin alt_id: CHEBI:14502 alt_id: CHEBI:25020 alt_id: CHEBI:307589 alt_id: CHEBI:6416 def: "A flavanol that has formula C15H14O7." [] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol" RELATED [IUPAC:] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)chromane-3,4,5,7-tetrol" RELATED [IUPAC:] synonym: "2,3-trans-3,4-cis-Leucocyanidin" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" RELATED [KEGG COMPOUND:] synonym: "3,3',4,4',5,7-Flavanhexol" RELATED [KEGG COMPOUND:] synonym: "3,4-Cyanidiol" RELATED [KEGG COMPOUND:] synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBZWTSHAFILOTE-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Leucoanthocyanidol" RELATED [KEGG COMPOUND:] synonym: "Leucocianidol" RELATED [KEGG COMPOUND:] synonym: "Leucocyanidin" EXACT [KEGG COMPOUND:] synonym: "Leucocyanidol" RELATED [KEGG COMPOUND:] synonym: "Leukocyanidine" RELATED [KEGG COMPOUND:] synonym: "OC1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Procyanidol" RELATED [KEGG COMPOUND:] synonym: "Resivit" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:480-17-1 "CAS Registry Number" xref: KEGG COMPOUND:C05906 "KEGG COMPOUND" is_a: CHEBI:24036 ! flavanol [Term] id: CHEBI:15759 name: 2,3-epoxyphylloquinone alt_id: CHEBI:11431 alt_id: CHEBI:11432 alt_id: CHEBI:19326 alt_id: CHEBI:892 def: "A phytylnaphthoquinone that has formula C31H46O3." [] synonym: "2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "2,3-Epoxyphylloquinone" EXACT [KEGG COMPOUND:] synonym: "7a-methyl-1a-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC12OC1(C)C(=O)c1ccccc1C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUTXFBIHPWIDJQ-HBDFACPTBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01303 "KEGG COMPOUND" is_a: CHEBI:26127 ! phytylnaphthoquinone [Term] id: CHEBI:15760 name: tyramine alt_id: CHEBI:109060 alt_id: CHEBI:15276 alt_id: CHEBI:27174 alt_id: CHEBI:9799 def: "A member of the tyramines that has formula C8H11NO." [] synonym: "2-(p-Hydroxyphenyl)ethylamine" RELATED [KEGG COMPOUND:] synonym: "4-(2-aminoethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZGWFCGJZKJUFP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "NCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Tyramin" RELATED [ChemIDplus:] synonym: "Tyramine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1099914 "Beilstein Registry Number" xref: ChemIDplus:51-67-2 "CAS Registry Number" xref: Gmelin:82946 "Gmelin Registry Number" xref: KEGG COMPOUND:51-67-2 "CAS Registry Number" xref: KEGG COMPOUND:C00483 "KEGG COMPOUND" xref: NIST Chemistry WebBook:51-67-2 "CAS Registry Number" is_a: CHEBI:27175 ! tyramines relationship: has_role CHEBI:25375 ! monoamine molecular messenger relationship: has_role CHEBI:25512 ! neurotransmitter [Term] id: CHEBI:15761 name: N-methylpyridinium alt_id: CHEBI:12611 alt_id: CHEBI:213974 alt_id: CHEBI:21772 alt_id: CHEBI:7324 def: "A methylpyridine that has formula C6H8N." [] synonym: "1-Methylpyridinium" RELATED [ChemIDplus:] synonym: "1-Methylpyridinium" RELATED [NIST Chemistry WebBook:] synonym: "1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQBAWAQIRZIWIV-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "N-Methylpyridinium" EXACT [KEGG COMPOUND:] xref: ChemIDplus:694-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C02724 "KEGG COMPOUND" xref: NIST Chemistry WebBook:694-56-4 "CAS Registry Number" is_a: CHEBI:25340 ! methylpyridines [Term] id: CHEBI:15763 name: nicotinic acid D-ribonucleotide alt_id: CHEBI:12398 alt_id: CHEBI:14651 alt_id: CHEBI:14652 alt_id: CHEBI:25532 alt_id: CHEBI:7561 def: "A nicotinic acid mononucleotide that has formula C11H15NO9P." [] synonym: "3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Nicotinate D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "C11H15NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1/fC11H15NO9P/h15,17-18H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOUIQRNQJGXQDC-LMAWZDIIDR" RELATED InChIKey [ChEBI:] synonym: "Nicotinate D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinate ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinic acid ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[n+]2cccc(c2)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01185 "KEGG COMPOUND" is_a: CHEBI:37008 ! nicotinic acid mononucleotide [Term] id: CHEBI:15764 name: anthocyanidin 3,5-diglucoside alt_id: CHEBI:13839 alt_id: CHEBI:22570 alt_id: CHEBI:2753 synonym: "Anthocyanidin-3,5-diglucoside" RELATED [KEGG COMPOUND:] synonym: "C27H29O15R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06361 "KEGG COMPOUND" is_a: CHEBI:22569 ! anthocyanidin glucoside [Term] id: CHEBI:15765 name: L-dopa alt_id: CHEBI:11693 alt_id: CHEBI:13098 alt_id: CHEBI:1377 alt_id: CHEBI:19825 alt_id: CHEBI:212655 alt_id: CHEBI:41871 alt_id: CHEBI:49933 def: "A dopa that has formula C9H11NO4." [] synonym: "(-)-3-(3,4-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:] synonym: "(-)-dopa" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxy-L-phenylalanine" RELATED [KEGG COMPOUND:] synonym: "3,4-DIHYDROXYPHENYLALANINE" RELATED [PDBeChem:] synonym: "3-Hydroxy-L-tyrosine" RELATED [KEGG COMPOUND:] synonym: "beta-(3,4-dihydroxyphenyl)-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST Chemistry WebBook:] synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroxy-L-phenylalanine" RELATED [KEGG COMPOUND:] synonym: "Dopar" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTDRDQBEARUVNC-UDXUTFKQDG" RELATED InChIKey [ChEBI:] synonym: "L-beta-(3,4-Dihydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "L-DOPA" EXACT [NIST Chemistry WebBook:] synonym: "L-Dopa" EXACT [KEGG COMPOUND:] synonym: "levodopa" RELATED INN [KEGG DRUG:] synonym: "levodopum" RELATED INN [ChemIDplus:] synonym: "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2215169 "Beilstein Registry Number" xref: Beilstein:6060047 "Beilstein Registry Number" xref: ChemIDplus:59-92-7 "CAS Registry Number" xref: COMe:MOL000169 "COMe" xref: DrugBank:DB01235 "DrugBank" xref: Gmelin:365846 "Gmelin Registry Number" xref: KEGG COMPOUND:59-92-7 "CAS Registry Number" xref: KEGG COMPOUND:C00355 "KEGG COMPOUND" xref: KEGG DRUG:D00059 "KEGG DRUG" xref: NIST Chemistry WebBook:59-92-7 "CAS Registry Number" xref: PDBeChem:DAH_LFOH "PDBeChem" is_a: CHEBI:49168 ! dopa relationship: has_role CHEBI:50266 ! prodrug relationship: is_enantiomer_of CHEBI:49169 ! D-dopa [Term] id: CHEBI:15766 name: N-benzoyl-D-arginine-4-nitroanilide alt_id: CHEBI:12490 alt_id: CHEBI:21680 alt_id: CHEBI:7251 def: "A N-benzoyl-D-arginine that has formula C19H22N6O4." [] synonym: "Bz-Arg-p-nitroanilide" RELATED [KEGG COMPOUND:] synonym: "C19H22N6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1/f/h20,22-24H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDYKIHMFYAPMZ-ILGBCPQODN" RELATED InChIKey [ChEBI:] synonym: "N(2)-benzoyl-N-(4-nitrophenyl)-D-argininamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoyl-D-arginine-4-nitroanilide" EXACT [KEGG COMPOUND:] synonym: "N-benzoyl-D-arginine-4-nitroanilide" EXACT [UniProt:] synonym: "NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04303 "KEGG COMPOUND" is_a: CHEBI:21681 ! N-benzoyl-D-arginines [Term] id: CHEBI:15767 name: dichloromethane alt_id: CHEBI:14139 alt_id: CHEBI:167785 alt_id: CHEBI:23701 alt_id: CHEBI:4504 def: "A chloromethane that has formula CH2Cl2." [] synonym: "[H]C([H])(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "CH2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorure de methylene" RELATED [ChemIDplus:] synonym: "DCM" RELATED [NIST Chemistry WebBook:] synonym: "Dichlormethan" RELATED [ChEBI:] synonym: "dichloromethane" EXACT [ChEBI:] synonym: "dichloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichloromethane" EXACT [KEGG COMPOUND:] synonym: "InChI=1/CH2Cl2/c2-1-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YMWUJEATGCHHMB-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "methane dichloride" RELATED [NIST Chemistry WebBook:] synonym: "Methylenchlorid" RELATED [ChEBI:] synonym: "methylene bichloride" RELATED [NIST Chemistry WebBook:] synonym: "Methylene chloride" RELATED [KEGG COMPOUND:] synonym: "Methylene dichloride" RELATED [KEGG COMPOUND:] xref: Beilstein:1730800 "Beilstein Registry Number" xref: ChemIDplus:75-09-2 "CAS Registry Number" xref: Gmelin:1302 "Gmelin Registry Number" xref: KEGG COMPOUND:75-09-2 "CAS Registry Number" xref: KEGG COMPOUND:C02271 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-09-2 "CAS Registry Number" xref: UM-BBD:c0233 "UM-BBD compID" is_a: CHEBI:23148 ! chloromethanes [Term] id: CHEBI:15768 name: 3,5-diiodo-L-tyrosine alt_id: CHEBI:11710 alt_id: CHEBI:1405 alt_id: CHEBI:19909 alt_id: CHEBI:46196 def: "A derivative of L-tyrosine carrying iodo- substituents at positions C-3 and C-5 of the benzyl group." [] synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3,5-diiodo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Diiodo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3,5-DIIODOTYROSINE" RELATED [PDBeChem:] synonym: "3,5-Diiodotyrosine" RELATED [KEGG COMPOUND:] synonym: "C9H9I2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "diiodotyrosine" RELATED [ChEBI:] synonym: "DiIY" RELATED [ChEBI:] synonym: "DIT" RELATED [ChemIDplus:] synonym: "InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPYHUZRZVSYKL-AQCWBKAUDR" RELATED InChIKey [ChEBI:] synonym: "L-3,5-diiodotyrosine" RELATED [ChemIDplus:] synonym: "L-Diiodotyrosine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2218691 "Beilstein Registry Number" xref: ChemIDplus:300-39-0 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: CiteXplore:15589368 "PubMed citation" xref: Gmelin:1128682 "Gmelin Registry Number" xref: KEGG COMPOUND:300-39-0 "CAS Registry Number" xref: KEGG COMPOUND:66-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C01060 "KEGG COMPOUND" xref: PDBeChem:TYI "PDBeChem" is_a: CHEBI:23796 ! diiodotyrosine is_a: CHEBI:53680 ! dihalogenated L-tyrosine relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:15769 name: N-[(R)-4-phosphopantothenoyl]-L-cysteine alt_id: CHEBI:10987 alt_id: CHEBI:12438 alt_id: CHEBI:21461 alt_id: CHEBI:328 def: "A cysteine derivative that has formula C12H23N2O9PS." [] synonym: "(R)-4'-Phosphopantothenoyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "C12H23N2O9PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1/f/h13-14,18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQYALQVLCNHCFT-MNAJIYEIDE" RELATED InChIKey [ChEBI:] synonym: "N-((R)-4'-phosphopantothenoyl)-L-cysteine" RELATED [ChEBI:] synonym: "N-[(R)-4'-Phosphopantothenoyl]-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]-beta-alanyl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04352 "KEGG COMPOUND" is_a: CHEBI:23509 ! cysteine derivative relationship: has_functional_parent CHEBI:18416 ! N-[(R)-pantothenoyl]-L-cysteine relationship: has_functional_parent CHEBI:44976 ! phosphonic acid relationship: is_conjugate_acid_of CHEBI:59458 ! (2R)-2-{3-[(2R)-4-hydrogen phosphonato-2-hydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoate [Term] id: CHEBI:15770 name: D-erythritol 4-phosphate alt_id: CHEBI:12920 alt_id: CHEBI:20922 alt_id: CHEBI:4112 def: "An alditol 4-phosphate that has formula C4H11O7P." [] synonym: "(2R,3S)-2,3,4-trihydroxybutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-erythritol" RELATED [IUPAC:] synonym: "C4H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-erythritol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythritol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QRDCEYBRRFPBMZ-KSUZSOOXDT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725684 "Beilstein Registry Number" xref: KEGG COMPOUND:C03494 "KEGG COMPOUND" is_a: CHEBI:22294 ! alditol 4-phosphate is_a: CHEBI:26980 ! tetritol phosphate relationship: has_functional_parent CHEBI:35183 ! D-erythritol [Term] id: CHEBI:15771 name: loganin alt_id: CHEBI:14525 alt_id: CHEBI:25069 alt_id: CHEBI:6513 def: "A cyclopentapyran that has formula C17H26O10." [] synonym: "1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester" RELATED [ChEBI:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C17H26O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMBQHHVBBHTQBF-UOUCRYGSBL" RELATED InChIKey [ChEBI:] synonym: "Loganin" EXACT [KEGG COMPOUND:] synonym: "methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:18524-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C01433 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102070001 "LIPID MAPS instance" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:38606 ! cyclopentapyran is_a: CHEBI:51702 ! enoate ester [Term] id: CHEBI:15772 name: L-dopachrome alt_id: CHEBI:13099 alt_id: CHEBI:21281 alt_id: CHEBI:6212 def: "A dopachrome that has formula C9H7NO4." [] synonym: "(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-L-Carboxy-2,3-dihydroindole-5,6-quinone" RELATED [KEGG COMPOUND:] synonym: "[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-UDXUTFKQDK" RELATED InChIKey [ChEBI:] synonym: "L-Dopachrome" EXACT [KEGG COMPOUND:] xref: Beilstein:5532979 "Beilstein Registry Number" xref: KEGG COMPOUND:C01693 "KEGG COMPOUND" is_a: CHEBI:49108 ! dopachrome relationship: is_enantiomer_of CHEBI:49109 ! D-dopachrome [Term] id: CHEBI:15773 name: cyclohexylamine alt_id: CHEBI:14054 alt_id: CHEBI:23485 alt_id: CHEBI:4017 def: "A primary aliphatic amine that has formula C6H13N." [] synonym: "C6H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclohexanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexanamine" RELATED [KEGG COMPOUND:] synonym: "Cyclohexylamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PAFZNILMFXTMIY-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "NC1CCCCC1" RELATED SMILES [ChEBI:] xref: ChEBI:c0690 "UM-BBD compID" xref: KEGG COMPOUND:108-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C00571 "KEGG COMPOUND" is_a: CHEBI:17062 ! primary aliphatic amine [Term] id: CHEBI:15774 name: dTDP-6-deoxy-L-mannose alt_id: CHEBI:10518 alt_id: CHEBI:14083 alt_id: CHEBI:23547 synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "dTDP-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "dTDP-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-KKXBLXLDDU" RELATED InChIKey [ChEBI:] synonym: "Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester" RELATED [ChemIDplus:] synonym: "thymidine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Thymidine diphosphate-L-rhamnose" RELATED [ChemIDplus:] xref: ChemIDplus:2147-59-3 "CAS Registry Number" xref: KEGG COMPOUND:C03319 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35252 ! dTDP-L-mannose [Term] id: CHEBI:15775 name: 3-oxoadipate(2-) alt_id: CHEBI:11870 alt_id: CHEBI:1631 alt_id: CHEBI:20162 synonym: "3-Keto-adipate" RELATED [KEGG COMPOUND:] synonym: "3-Oxoadipate" RELATED [KEGG COMPOUND:] synonym: "3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [UM-BBD:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2/fC6H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTGHRDFWYQHVFW-UHMHWBIGCB" RELATED InChIKey [ChEBI:] xref: ChEBI:c0100 "UM-BBD compID" xref: KEGG COMPOUND:689-31-6 "CAS Registry Number" xref: KEGG COMPOUND:C00846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17128 ! adipate(2-) relationship: is_conjugate_base_of CHEBI:37440 ! 3-oxoadipic acid [Term] id: CHEBI:15776 name: cephalosporin C alt_id: CHEBI:13953 alt_id: CHEBI:23065 alt_id: CHEBI:3539 alt_id: CHEBI:599982 def: "A cephalosporin antibiotic, carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7." [] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "7-ACA" RELATED [ChEBI:] synonym: "7-aminocephalosporanic acid" RELATED [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H21N3O8S" RELATED FORMULA [ChEBI:] synonym: "C16H21N3O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cephalosporin C" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1/f/h18,23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKIDJSKDBPKTQ-CQCOFSLCDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:65348 "Beilstein Registry Number" xref: CiteXplore:2083978 "PubMed citation" xref: CiteXplore:9131470 "PubMed citation" xref: KEGG COMPOUND:61-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C00916 "KEGG COMPOUND" is_a: CHEBI:23066 ! cephalosporin relationship: has_functional_parent CHEBI:23064 ! cephalosporanic acid [Term] id: CHEBI:15777 name: 4-oxocyclohexanecarboxylate alt_id: CHEBI:12039 alt_id: CHEBI:20464 def: "A 4-oxo monocarboxylic acid anion that has formula C7H9O3." [] synonym: "4-ketocyclohexanecarboxylate" RELATED [ChEBI:] synonym: "4-Oxocyclohexanecarboxylate" EXACT [KEGG COMPOUND:] synonym: "4-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "C7H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1/fC7H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWLXUYGCLDGHJJ-AZFXWXLVCI" RELATED InChIKey [ChEBI:] xref: ChEBI:C03767 "KEGG COMPOUND" is_a: CHEBI:35974 ! 4-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:27804 ! cyclohexanecarboxylate [Term] id: CHEBI:15778 name: N-acyl-D-amino acid alt_id: CHEBI:12474 alt_id: CHEBI:21631 alt_id: CHEBI:7224 is_a: CHEBI:21653 ! N-acyl-amino acid [Term] id: CHEBI:15779 name: N-acyl-D-aspartic acid alt_id: CHEBI:12475 alt_id: CHEBI:21633 alt_id: CHEBI:7225 synonym: "C5H6NO5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acyl-D-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-acyl-D-aspartic acids" RELATED [ChEBI:] synonym: "OC(=O)C[C@@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06380 "KEGG COMPOUND" is_a: CHEBI:15778 ! N-acyl-D-amino acid is_a: CHEBI:21654 ! N-acyl-aspartic acid [Term] id: CHEBI:15781 name: N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine alt_id: CHEBI:12673 alt_id: CHEBI:21909 alt_id: CHEBI:7460 def: "A N(alpha)-methyl-L-histidine that has formula C9H15N3O2." [] synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "C9H15N3O2" RELATED FORMULA [ChemIDplus:] synonym: "C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Hercynine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPPYTCRVKHULJH-LTRJFZGQDH" RELATED InChIKey [ChEBI:] synonym: "Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:534-30-5 "CAS Registry Number" xref: KEGG COMPOUND:534-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C05575 "KEGG COMPOUND" is_a: CHEBI:21911 ! N(alpha)-methyl-L-histidines [Term] id: CHEBI:15782 name: viomycin alt_id: CHEBI:15312 alt_id: CHEBI:27296 alt_id: CHEBI:9995 is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:15783 name: N,N-dimethyl-1,4-phenylenediamine alt_id: CHEBI:12422 alt_id: CHEBI:12533 alt_id: CHEBI:147819 alt_id: CHEBI:21450 alt_id: CHEBI:7073 def: "A diamine that has formula C8H12N2." [] synonym: "C8H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZORFPDSXLZWJF-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-1,4-phenylenediamine" EXACT [KEGG COMPOUND:] synonym: "N,N-dimethyl-1,4-phenylenediamine" EXACT [ChEBI:] synonym: "N,N-Dimethyl-p-phenylenediamine" RELATED [KEGG COMPOUND:] synonym: "N,N-dimethyl-p-phenylenediamine" RELATED [ChEBI:] synonym: "N,N-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Amino-N,N-dimethylaniline" RELATED [KEGG COMPOUND:] synonym: "p-amino-N,N-dimethylaniline" RELATED [ChEBI:] xref: KEGG COMPOUND:99-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C04203 "KEGG COMPOUND" is_a: CHEBI:23666 ! diamine is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:15784 name: N-acetyl-D-glucosamine 6-phosphate alt_id: CHEBI:12456 alt_id: CHEBI:12564 alt_id: CHEBI:21521 alt_id: CHEBI:7127 def: "A N-acyl-D-glucosamine 6-phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8u/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-GXZGRIQCDZ" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-D-glucosamine 6-phosphate" EXACT [UniProt:] synonym: "N-Acetyl-D-glucosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-D-glucosamine 6-phosphate" EXACT [ChEBI:] xref: KEGG COMPOUND:C00357 "KEGG COMPOUND" is_a: CHEBI:15993 ! N-acyl-D-glucosamine 6-phosphate relationship: has_functional_parent CHEBI:17315 ! D-glucosamine [Term] id: CHEBI:15785 name: 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:11185 alt_id: CHEBI:564 synonym: "1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "1-Alkenylglycerophosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "[H][C@](O)(COC=C[*])COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] synonym: "C7H15NO6PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04635 "KEGG COMPOUND" is_a: CHEBI:52330 ! glycerophosphatidylethanolamine relationship: is_tautomer_of CHEBI:57514 ! 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion [Term] id: CHEBI:15786 name: 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine alt_id: CHEBI:11820 alt_id: CHEBI:1532 alt_id: CHEBI:20057 def: "A N(6),N(6),N(6)-trimethyl-L-lysine that has formula C9H21N2O3." [] synonym: "3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-N6,N6,N6-trimethyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C9H21N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1/fC9H21N2O3/h13H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRJHLGYVUCPZNH-RPAFCRGVDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01259 "KEGG COMPOUND" is_a: CHEBI:17311 ! N(6),N(6),N(6)-trimethyl-L-lysine [Term] id: CHEBI:15787 name: deoxylimonoic acid D-ring-lactone alt_id: CHEBI:14118 alt_id: CHEBI:23633 alt_id: CHEBI:4416 def: "A limonoid that has formula C26H34O9." [] synonym: "2,2'-[3-[1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34O9" RELATED FORMULA [ChEBI:] synonym: "CC1=C2CC(=O)OC(c3ccoc3)C2(C)CCC1C1(CO)C(CC(O)=O)OC(C)(C)C1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Deoxylimononic acid D-ring-lactone" RELATED [KEGG COMPOUND:] synonym: "deoxylimononic acid D-ring-lactone" RELATED [UniProt:] synonym: "InChI=1/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/f/h28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQKCYOXFBVKBDA-XYULLFFJCA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04251 "KEGG COMPOUND" is_a: CHEBI:39434 ! limonoid [Term] id: CHEBI:15788 name: 3,5-dichlorocatechol alt_id: CHEBI:11707 alt_id: CHEBI:1401 alt_id: CHEBI:19905 def: "A dichlorocatechol that has formula C6H4Cl2O2." [] synonym: "3,5-dichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSXYVLIPQMXCBV-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(Cl)cc(Cl)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:2209259 "Beilstein Registry Number" xref: ChEBI:c0290 "UM-BBD compID" xref: ChemIDplus:13673-92-2 "CAS Registry Number" xref: Gmelin:936961 "Gmelin Registry Number" xref: KEGG COMPOUND:13673-92-2 "CAS Registry Number" xref: KEGG COMPOUND:C02933 "KEGG COMPOUND" is_a: CHEBI:23699 ! dichlorocatechol [Term] id: CHEBI:15789 name: 2'-O-methyllicodione alt_id: CHEBI:11393 alt_id: CHEBI:19230 alt_id: CHEBI:846 def: "An aromatic ether that has formula C16H14O5." [] synonym: "1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-O-Methyllicodione" EXACT [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DMOSJPZKOKLUKK-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:3619661 "Beilstein Registry Number" xref: KEGG COMPOUND:C02922 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12120397 "LIPID MAPS instance" is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:18131 ! licodione [Term] id: CHEBI:15792 name: malonate(2-) alt_id: CHEBI:14563 alt_id: CHEBI:25130 alt_id: CHEBI:44151 def: "A dicarboxylate that has formula C3H2O4." [] synonym: "(-)OOC-CH2-COO(-)" RELATED [ChEBI:] synonym: "[O-]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2/fC3H2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OFOBLEOULBTSOW-QKUGMTPRCI" RELATED InChIKey [ChEBI:] synonym: "malo" RELATED [IUPAC:] synonym: "MALONATE ION" RELATED [PDBeChem:] synonym: "malonic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "propanedioic acid, ion(2-)" RELATED [ChemIDplus:] xref: Beilstein:3904386 "Beilstein Registry Number" xref: ChEBI:C00383 "KEGG COMPOUND" xref: ChemIDplus:156-80-9 "CAS Registry Number" xref: Gmelin:141932 "Gmelin Registry Number" xref: PDBeChem:MLI "PDBeChem" is_a: CHEBI:28965 ! dicarboxylate relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: is_conjugate_base_of CHEBI:30795 ! malonate(1-) [Term] id: CHEBI:15793 name: 3-hydroxyanthranilic acid alt_id: CHEBI:1536 alt_id: CHEBI:39887 alt_id: CHEBI:546851 synonym: "2-Amino-3-hydroxy-benzoic acid" RELATED [ChemIDplus:] synonym: "2-Amino-3-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "2-amino-3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "3-Ohaa" RELATED [ChemIDplus:] synonym: "3-Oxyanthranilic acid" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJXSWCUQABXPFS-KZFATGLACB" RELATED InChIKey [ChEBI:] synonym: "Nc1c(O)cccc1C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:548-93-6 "CAS Registry Number" xref: KEGG COMPOUND:548-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C00632 "KEGG COMPOUND" xref: NIST Chemistry WebBook:548-93-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:36559 ! 3-hydroxyanthranilate [Term] id: CHEBI:15794 name: juglone alt_id: CHEBI:12130 alt_id: CHEBI:164331 alt_id: CHEBI:20574 alt_id: CHEBI:2062 def: "A naphthoquinone that has formula C10H6O3." [] synonym: "5-hydroxy-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "5-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "8-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPYUDDGWXQXHS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Juglone" EXACT [KEGG COMPOUND:] synonym: "Oc1cccc2C(=O)C=CC(=O)c12" RELATED SMILES [ChEBI:] xref: Beilstein:1909764 "Beilstein Registry Number" xref: ChemIDplus:481-39-0 "CAS Registry Number" xref: Gmelin:219094 "Gmelin Registry Number" xref: KEGG COMPOUND:481-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C03840 "KEGG COMPOUND" xref: NIST Chemistry WebBook:481-39-0 "CAS Registry Number" is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:15797 name: 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide alt_id: CHEBI:11188 alt_id: CHEBI:18962 alt_id: CHEBI:568 def: "A pyridinium salt that has formula C14H19N4O.Br." [] synonym: "1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [ChEBI:] synonym: "1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:] synonym: "1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "C14H19N4O.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1/fC14H19N4O.Br/h15H2;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUWSQVZFXHIGLN-MSYIVKNFCH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04905 "KEGG COMPOUND" is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48369 ! organic bromide salt [Term] id: CHEBI:15798 name: D-alanyl-L-alanyl poly(glycerol phosphate) alt_id: CHEBI:12901 alt_id: CHEBI:20895 alt_id: CHEBI:4089 def: "A poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit." [] synonym: "C9H19N2O8P(C3H7O5P)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Alanyl-alanyl-poly(glycerolphosphate)" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/t5-,6-,7+/m1/s1/f/h11,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLRFGHAQSWKGO-PMSWOSFUDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04457 "KEGG COMPOUND" is_a: CHEBI:15338 ! alanyl poly(glycerol phosphate)s [Term] id: CHEBI:15799 name: 1-palmitoyl-sn-glycerol 3-phosphate alt_id: CHEBI:11279 alt_id: CHEBI:19078 alt_id: CHEBI:415981 alt_id: CHEBI:664 def: "A 1-acyl-sn-glycerol 3-phosphate that has formula C19H39O7P." [] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl palmitate" RELATED [ChEBI:] synonym: "1-Hexadecanoyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-Palmitoylglycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H39O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1/f/h22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNDYKPRNFWPPFU-VCATXYQLDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04036 "KEGG COMPOUND" xref: LIPID MAPS:LMGP10050006 "LIPID MAPS instance" is_a: CHEBI:16975 ! 1-acyl-sn-glycerol 3-phosphate [Term] id: CHEBI:158 name: (-)-neodihydrocarveol def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1S,2R,4S)-Neo-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1S,2R,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-LPEHRKFABZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2325091 "Beilstein Registry Number" xref: KEGG COMPOUND:C11416 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090040 "LIPID MAPS instance" is_a: CHEBI:50215 ! dihydrocarveol relationship: is_enantiomer_of CHEBI:152 ! (+)-neodihydrocarveol [Term] id: CHEBI:15801 name: (R)-2-hydroxyglutarate(2-) alt_id: CHEBI:10974 alt_id: CHEBI:18650 def: "A (R)-2-hydroxyglutaric acid that has formula C5H6O5." [] synonym: "(2R)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxyglutarate" RELATED [ChEBI:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1/fC5H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-LFQBCACIDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C01087 "KEGG COMPOUND" is_a: CHEBI:11596 ! 2-hydroxyglutarate(2-) is_a: CHEBI:32796 ! (R)-2-hydroxyglutaric acid relationship: is_enantiomer_of CHEBI:16782 ! (S)-2-hydroxyglutarate(2-) [Term] id: CHEBI:15802 name: alpha,beta-didehydrotryptophan alt_id: CHEBI:10203 alt_id: CHEBI:12286 alt_id: CHEBI:22366 alt_id: CHEBI:59192 def: "The 2,3-didehydro derivative of tryptophan." [] synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid" RELATED [ChEBI:] synonym: "alpha,beta-Didehydrotryptophan" EXACT [KEGG COMPOUND:] synonym: "C11H10N2O2" RELATED FORMULA [ChEBI:] synonym: "C11H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXAJMKJPBQFASJ-VEIAKTJBDE" RELATED InChIKey [ChEBI:] synonym: "N\\C(=C/c1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06732 "KEGG COMPOUND" is_a: CHEBI:23591 ! dehydroamino acid is_a: CHEBI:27164 ! tryptophan derivative relationship: is_tautomer_of CHEBI:59193 ! alpha,beta-didehydrotryptophan zwitterion [Term] id: CHEBI:15804 name: lipoylprotein alt_id: CHEBI:14523 alt_id: CHEBI:6500 synonym: "C12H18N2O4S2R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Lipoylprotein" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02051 "KEGG COMPOUND" is_a: CHEBI:36072 ! organic prosthetic-group protein relationship: has_part CHEBI:14919 ! N(6)-lipoyl-L-lysine residue [Term] id: CHEBI:15805 name: D-octopine alt_id: CHEBI:12631 alt_id: CHEBI:21810 alt_id: CHEBI:7366 def: "An arginine derivative that has formula C9H18N4O4." [] synonym: "Arginine, N2-(1-carboxyethyl)-, L-" RELATED [KEGG COMPOUND:] synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-(+)-Octopine" RELATED [KEGG COMPOUND:] synonym: "D-octopine" EXACT [IUBMB:] synonym: "D-Octopine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1/f/h10,12,14,16H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMXSCCDUAFEIOE-SOZLEENLDP" RELATED InChIKey [ChEBI:] synonym: "L-Arginine, N2-(1-carboxyethyl)-, (R)-" RELATED [KEGG COMPOUND:] synonym: "L-Arginine, N2-[(1R)-1-carboxyethyl]-" RELATED [KEGG COMPOUND:] synonym: "N(2)-(D-1-carboxyethyl)-L-arginine" RELATED [IUBMB:] synonym: "N(2)-[(1R)-1-carboxyethyl]-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-(1-Carboxyethyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "N2-(D-1-Carboxyethyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "Octopine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:34522-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C04137 "KEGG COMPOUND" is_a: CHEBI:22617 ! arginine derivative [Term] id: CHEBI:15807 name: beta-L-arabinose 1-phosphate alt_id: CHEBI:10421 alt_id: CHEBI:12386 alt_id: CHEBI:22817 def: "A L-arabinose 1-phosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-beta-L-arabinopyranose" RELATED [IUPAC:] synonym: "beta-L-arabinopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-HERIQNKFDH" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03906 "KEGG COMPOUND" is_a: CHEBI:35423 ! L-arabinose 1-phosphate [Term] id: CHEBI:15808 name: 12-dehydrotetracycline alt_id: CHEBI:11316 alt_id: CHEBI:19136 alt_id: CHEBI:739 def: "A tetracycline that has formula C22H22N2O8." [] synonym: "(4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Dehydrotetracycline" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "C22H22N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1/f/h23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAVZCXHIINBQU-TZEHPRKCDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03206 "KEGG COMPOUND" is_a: CHEBI:26895 ! tetracyclines [Term] id: CHEBI:15809 name: dolichyl D-mannosyl phosphate alt_id: CHEBI:14194 alt_id: CHEBI:14201 alt_id: CHEBI:23885 alt_id: CHEBI:4694 def: "A dolichol phosphate that has formula C31H55O9P." [] synonym: "alpha-{4-[hydroxy(D-mannopyranosyloxy)phosphoryloxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H47O9P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C31H55O9P" RELATED FORMULA [ChEBI:] synonym: "Dolichyl D-mannosyl phosphate" EXACT [KEGG COMPOUND:] synonym: "Dolichyl phosphate D-mannose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31?/m1/s1/f/h36H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-AFKDDPTMDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03862 "KEGG COMPOUND" xref: KEGG GLYCAN:G10617 "KEGG GLYCAN" is_a: CHEBI:23875 ! dolichol phosphate is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:15811 name: O-phospho-L-serine alt_id: CHEBI:12718 alt_id: CHEBI:144406 alt_id: CHEBI:21966 alt_id: CHEBI:7692 def: "A O-phosphoserine that has formula C3H8NO6P." [] synonym: "(+)-L-serine dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "(S)-2-amino-3-hydroxypropanoic acid 3-phosphate" RELATED [ChEBI:] synonym: "3-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "dexfosfoserine" RELATED INN [ChemIDplus:] synonym: "InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-BELXJFMLDC" RELATED InChIKey [ChEBI:] synonym: "L-O-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-Phospho-L-serine" EXACT [KEGG COMPOUND:] synonym: "O-phosphono-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phosphoserine" RELATED [ChemIDplus:] xref: Beilstein:1726826 "Beilstein Registry Number" xref: ChemIDplus:407-41-0 "CAS Registry Number" xref: Gmelin:675662 "Gmelin Registry Number" xref: KEGG COMPOUND:407-41-0 "CAS Registry Number" xref: KEGG COMPOUND:C01005 "KEGG COMPOUND" is_a: CHEBI:37712 ! O-phosphoserine relationship: is_enantiomer_of CHEBI:37713 ! O-phospho-D-serine [Term] id: CHEBI:15812 name: dolichyl beta-D-glucosyl phosphate alt_id: CHEBI:14191 alt_id: CHEBI:23880 alt_id: CHEBI:4689 def: "A dolichol phosphate that has formula C31H55O9P." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(beta-D-glucopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H55O9P" RELATED FORMULA [ChEBI:] synonym: "Dolichyl beta-D-glucosyl phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1/f/h36H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-AYSFJTMYDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01246 "KEGG COMPOUND" xref: KEGG GLYCAN:G10618 "KEGG GLYCAN" is_a: CHEBI:23875 ! dolichol phosphate is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:15815 name: quinolin-4-ol alt_id: CHEBI:15006 alt_id: CHEBI:26506 alt_id: CHEBI:8726 def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "4-Chinolinol" RELATED [ChEBI:] synonym: "4-quinolinol" RELATED [ChEBI:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMZDQRJGMBOQBF-WXRBYKJCCZ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "quinolin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinolin-4-ol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:611-36-9 "CAS Registry Number" xref: KEGG COMPOUND:C06343 "KEGG COMPOUND" is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:15816 name: D-arginine alt_id: CHEBI:12917 alt_id: CHEBI:20917 alt_id: CHEBI:4106 def: "An arginine that has formula C6H14N4O2." [] synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "(R)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI:] synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Arginin" RELATED [ChEBI:] synonym: "D-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arginine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1/f/h8,10-11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-VONSGBLEDQ" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725412 "Beilstein Registry Number" xref: ChemIDplus:157-06-2 "CAS Registry Number" xref: Gmelin:364938 "Gmelin Registry Number" xref: KEGG COMPOUND:157-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C00792 "KEGG COMPOUND" xref: NIST Chemistry WebBook:157-06-2 "CAS Registry Number" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:29016 ! arginine relationship: is_conjugate_acid_of CHEBI:32688 ! D-argininate relationship: is_conjugate_base_of CHEBI:32689 ! D-argininium(1+) relationship: is_enantiomer_of CHEBI:16467 ! L-arginine [Term] id: CHEBI:15817 name: semiquinone alt_id: CHEBI:15079 alt_id: CHEBI:26646 alt_id: CHEBI:9103 def: "Radical anions having the structure (.)O-Z-O(-) where Z is an ortho- or para-arylene group or analogous heteroarylene group; they are formally generated by the addition of an electron to a quinone." [] synonym: "Semidione" RELATED [KEGG COMPOUND:] synonym: "semiquinone" EXACT [UniProt:] synonym: "Semiquinone" EXACT [KEGG COMPOUND:] synonym: "Semiquinone radical" RELATED [KEGG COMPOUND:] synonym: "semiquinones" RELATED [ChEBI:] xref: KEGG COMPOUND:C05309 "KEGG COMPOUND" is_a: CHEBI:3992 ! cyclic ketone [Term] id: CHEBI:15819 name: N(6)-(dimethylallyl)adenosine 5'-(dihydrogen phosphate) alt_id: CHEBI:12659 alt_id: CHEBI:12661 alt_id: CHEBI:21864 alt_id: CHEBI:7408 def: "A N(6)-dimethylallyladenosine 5'-monophosphate that has formula C15H22N5O7P." [] synonym: "C15H22N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1/f/h16,23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUISZFLWBAPRBR-PDUTYODCDH" RELATED InChIKey [ChEBI:] synonym: "N(6)-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-(delta(2)-isopentenyl)adenosine 5'-monophosphate" RELATED [ChEBI:] synonym: "N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04713 "KEGG COMPOUND" is_a: CHEBI:21865 ! N(6)-dimethylallyladenosine 5'-monophosphate [Term] id: CHEBI:15820 name: GDP-alpha-D-mannose alt_id: CHEBI:13328 alt_id: CHEBI:13333 alt_id: CHEBI:13340 alt_id: CHEBI:21159 alt_id: CHEBI:5225 def: "A GDP-mannose that has formula C16H25N5O16P2." [] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "GDP-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDPmannose" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-(trihydrogen diphosphate), mono-alpha-D-mannopyranosyl ester" RELATED [ChemIDplus:] synonym: "guanosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine diphosphate mannose" RELATED [ChemIDplus:] synonym: "Guanosine diphosphomannose" RELATED [ChemIDplus:] synonym: "Guanosine pyrophosphate mannose" RELATED [ChemIDplus:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1/f/h20,29,31H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-DTRLCHCRDW" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:3123-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C00096 "KEGG COMPOUND" is_a: CHEBI:21168 ! GDP-mannose [Term] id: CHEBI:15821 name: 5-hydroxy-6-methylpyridine-3-carboxylic acid alt_id: CHEBI:11804 alt_id: CHEBI:11808 alt_id: CHEBI:1519 alt_id: CHEBI:20038 def: "A monohydroxypyridine that has formula C7H7NO3." [] synonym: "3-Hydroxy-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-6-methylnicotinic acid" RELATED [ChEBI:] synonym: "5-hydroxy-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(cc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NYEFWJFPBFRRKU-KZFATGLACY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01270 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38182 ! monohydroxypyridine relationship: has_functional_parent CHEBI:15940 ! nicotinic acid [Term] id: CHEBI:15822 name: 17alpha-estradiol 3-glucosiduronic acid alt_id: CHEBI:14218 alt_id: CHEBI:23962 alt_id: CHEBI:4863 def: "A steroid glucosiduronic acid that has formula C24H32O8." [] synonym: "17alpha-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "C24H32O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Estradiol-17alpha 3-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUOHJTRCBBDUOW-VNVKNLOEDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04300 "KEGG COMPOUND" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:17160 ! 17alpha-estradiol [Term] id: CHEBI:15823 name: 1,5-dihydrocoenzyme F420 alt_id: CHEBI:15021 alt_id: CHEBI:26524 alt_id: CHEBI:8788 def: "A pyrimidoquinoline that has formula C29H38N5O18P." [] synonym: "[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C29H38N5O18P" RELATED FORMULA [ChEBI:] synonym: "C29H38N5O18P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1/f/h30-33,39,44,46,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPYGZIWHPPILV-VXWWRSHTDJ" RELATED InChIKey [ChEBI:] synonym: "N-(N-{O-[5-(8-hydroxy-2,4-dioxo-1,2,3,4,5,10-hexahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-1,5-dihydro-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" RELATED [IUBMB:] synonym: "Reduced coenzyme F420" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01080 "KEGG COMPOUND" is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:16848 ! coenzyme gamma-F420-2 [Term] id: CHEBI:15824 name: D-fructose alt_id: CHEBI:12923 alt_id: CHEBI:20929 alt_id: CHEBI:4118 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "D-Fru" RELATED [JCBN:] synonym: "D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fruit sugar" RELATED [KEGG COMPOUND:] synonym: "Laevulose" RELATED [ChEBI:] synonym: "Levulose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:57-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C00095 "KEGG COMPOUND" is_a: CHEBI:28757 ! fructose [Term] id: CHEBI:15825 name: 3-methylbut-2-enal alt_id: CHEBI:11852 alt_id: CHEBI:1594 alt_id: CHEBI:546201 def: "An enal that has formula C5H8O." [] synonym: "3,3-Dimethyl-acrylaldehyde" RELATED [KEGG COMPOUND:] synonym: "3,3-Dimethylacrolein" RELATED [ChemIDplus:] synonym: "3-Methyl-2-butenal" RELATED [ChemIDplus:] synonym: "3-methylbut-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbut-2-enal" EXACT [KEGG COMPOUND:] synonym: "3-Methylcrotonaldehyde" RELATED [ChEBI:] synonym: "beta,beta-Dimethylacrolein" RELATED [NIST Chemistry WebBook:] synonym: "beta-Methylcrotonaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SEPQTYODOKLVSB-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Prenal" RELATED [KEGG COMPOUND:] synonym: "Senecialdehyde" RELATED [ChemIDplus:] synonym: "Senecioaldehyde" RELATED [ChemIDplus:] xref: Beilstein:1734740 "Beilstein Registry Number" xref: ChemIDplus:107-86-8 "CAS Registry Number" xref: KEGG COMPOUND:107-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C07330 "KEGG COMPOUND" xref: NIST Chemistry WebBook:107-86-8 "CAS Registry Number" is_a: CHEBI:51688 ! enal relationship: has_functional_parent CHEBI:37127 ! 3-methylbut-2-enoic acid [Term] id: CHEBI:15826 name: 16alpha-hydroxyprogesterone alt_id: CHEBI:11332 alt_id: CHEBI:19164 alt_id: CHEBI:777 def: "A 16alpha-hydroxy steroid that has formula C21H30O3." [] synonym: "16-alpha-Hydroxyprogesterone" RELATED [KEGG COMPOUND:] synonym: "16alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOVNYFVWYTXDRE-RMWFXKKMBE" RELATED InChIKey [ChEBI:] xref: Beilstein:3105361 "Beilstein Registry Number" xref: KEGG COMPOUND:438-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C03748 "KEGG COMPOUND" is_a: CHEBI:16799 ! 16alpha-hydroxy steroid relationship: has_functional_parent CHEBI:17026 ! progesterone [Term] id: CHEBI:15827 name: N(2)-(ADP-D-ribosyl)-L-arginine alt_id: CHEBI:12633 alt_id: CHEBI:25684 alt_id: CHEBI:7364 is_a: CHEBI:22617 ! arginine derivative relationship: has_functional_parent CHEBI:16864 ! ADP-D-ribose [Term] id: CHEBI:15829 name: L-serine O-sulfate alt_id: CHEBI:13168 alt_id: CHEBI:139899 alt_id: CHEBI:21388 alt_id: CHEBI:482441 alt_id: CHEBI:6302 def: "A O-sulfoamino acid that has formula C3H7NO6S." [] synonym: "C3H7NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LFZGUGJDVUUGLK-UDYUCESTDL" RELATED InChIKey [ChEBI:] synonym: "L-serine O-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Serine O-sulfate" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](COS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-sulfonato-L-serine" RELATED [IUPAC:] synonym: "Serine O-sulfate" RELATED [ChemIDplus:] xref: ChemIDplus:626-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C02703 "KEGG COMPOUND" is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:37862 ! O-sulfoamino acid [Term] id: CHEBI:15830 name: 8-amino-7-oxononanoic acid alt_id: CHEBI:20808 alt_id: CHEBI:2308 def: "A 7-oxo monocarboxylic acid that has formula C9H17NO3." [] synonym: "8-Amino-7-oxononanoic acid" EXACT [KEGG COMPOUND:] synonym: "C9H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUAHPAJOXVYFON-XWKXFZRBCC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01092 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060168 "LIPID MAPS instance" is_a: CHEBI:33709 ! amino acid is_a: CHEBI:35983 ! 7-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:29019 ! nonanoic acid relationship: is_conjugate_acid_of CHEBI:12266 ! 8-amino-7-oxononanoate [Term] id: CHEBI:15831 name: geranylgeranyl diphosphate alt_id: CHEBI:14300 alt_id: CHEBI:24230 def: "A polyprenol diphosphate that has formula C20H36O7P2." [] synonym: "3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-HBAFCJMWCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:15832 name: urea-1-carboxylate alt_id: CHEBI:15293 alt_id: CHEBI:27219 def: "An urea that has formula C2H3N2O3." [] synonym: "(aminocarbonyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1/fC2H3N2O3/h4H,3H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVWRKZWQTYIKIY-APSWFXSKCM" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NC([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C01010 "KEGG COMPOUND" xref: ChEBI:c0777 "UM-BBD compID" is_a: CHEBI:47857 ! ureas relationship: is_conjugate_base_of CHEBI:9889 ! urea-1-carboxylic acid [Term] id: CHEBI:15833 name: sulcatol alt_id: CHEBI:15133 alt_id: CHEBI:26817 alt_id: CHEBI:9323 def: "A secondary alcohol that has formula C8H16O." [] synonym: "6-Methyl-5-hepten-2-ol" RELATED [KEGG COMPOUND:] synonym: "6-methyl-5-hepten-2-ol" RELATED [ChEBI:] synonym: "6-methylhept-5-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methylhept-5-en-2-ol" RELATED [KEGG COMPOUND:] synonym: "6-methylhept-5-en-2-ol" RELATED [ChEBI:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OHEFFKYYKJVVOX-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Sulcatol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:4630-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C07288 "KEGG COMPOUND" is_a: CHEBI:35681 ! secondary alcohol [Term] id: CHEBI:15834 name: 1-O-galloyl-beta-D-glucose alt_id: CHEBI:11210 alt_id: CHEBI:11217 alt_id: CHEBI:11255 alt_id: CHEBI:18984 alt_id: CHEBI:582177 alt_id: CHEBI:584789 alt_id: CHEBI:655 def: "A galloyl-beta-D-glucose compound having a galloyl group at the 1-position." [] synonym: "1-Galloyl-beta-glucose" RELATED [KEGG COMPOUND:] synonym: "1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-Galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "1-O-galloyl-beta-D-glucose" EXACT [ChEBI:] synonym: "beta-Glucogallin" RELATED [KEGG COMPOUND:] synonym: "C13H16O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDVRUDXLQBVIKP-HQHREHCSBH" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:554-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C01158 "KEGG COMPOUND" is_a: CHEBI:24183 ! galloyl beta-D-glucose [Term] id: CHEBI:15835 name: 1-acylglycerone 3-phosphate alt_id: CHEBI:11229 alt_id: CHEBI:13731 alt_id: CHEBI:18995 alt_id: CHEBI:2466 synonym: "1-Acyl-glycerone 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-acylglycerone 3-phosphates" RELATED [ChEBI:] synonym: "Acylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H6O7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroxyacetone phosphate acyl ester" RELATED [KEGG COMPOUND:] synonym: "OP(O)(=O)OCC(=O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03372 "KEGG COMPOUND" is_a: CHEBI:22231 ! acylglycerone phosphate [Term] id: CHEBI:15836 name: 4-phospho-L-aspartic acid alt_id: CHEBI:13062 alt_id: CHEBI:1925 alt_id: CHEBI:20472 alt_id: CHEBI:21246 def: "An aminoacyl phosphate that has formula C4H8NO7P." [] synonym: "(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxo-O-phosphono-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phospho-L-aspartic acid" EXACT [ChEBI:] synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZNKTPIYKDIGG-ANURBJKSDQ" RELATED InChIKey [ChEBI:] synonym: "L-4-Aspartyl phosphate" RELATED [KEGG COMPOUND:] synonym: "L-4-aspartyl phosphate" RELATED [UniProt:] synonym: "L-aspart-4-yl phosphate" RELATED [ChEBI:] synonym: "L-beta-aspartyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03082 "KEGG COMPOUND" is_a: CHEBI:22661 ! aspartic acid derivative is_a: CHEBI:36951 ! aminoacyl phosphate relationship: is_conjugate_acid_of CHEBI:30407 ! 4-phospho-L-aspartate [Term] id: CHEBI:15837 name: isoamylol alt_id: CHEBI:11855 alt_id: CHEBI:1597 alt_id: CHEBI:20125 alt_id: CHEBI:43359 alt_id: CHEBI:615232 def: "An alkyl alcohol that has formula C5H12O." [] synonym: "1-HYDROXY-3-METHYLBUTANE" RELATED [PDBeChem:] synonym: "2-methyl-4-butanol" RELATED [ChemIDplus:] synonym: "3-methyl-1-butanol" RELATED [NIST Chemistry WebBook:] synonym: "3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbutanol" RELATED [KEGG COMPOUND:] synonym: "alcool isoamylique" RELATED [ChemIDplus:] synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCO" RELATED SMILES [ChEBI:] synonym: "i-amyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTQWCKDNZKARW-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Iso-amylalkohol" RELATED [ChemIDplus:] synonym: "Isoamyl alcohol" RELATED [KEGG COMPOUND:] synonym: "isoamylol" EXACT [ChemIDplus:] synonym: "isobutylcarbinol" RELATED [ChemIDplus:] synonym: "isopentan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "isopentanol" RELATED [ChemIDplus:] synonym: "Isopentyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Isopentylalkohol" RELATED [ChEBI:] synonym: "primary isoamyl alcohol" RELATED [ChemIDplus:] xref: Beilstein:1718835 "Beilstein Registry Number" xref: ChemIDplus:123-51-3 "CAS Registry Number" xref: Gmelin:49460 "Gmelin Registry Number" xref: KEGG COMPOUND:123-51-3 "CAS Registry Number" xref: KEGG COMPOUND:C07328 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-51-3 "CAS Registry Number" xref: PDBeChem:IP3 "PDBeChem" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol relationship: has_parent_hydride CHEBI:30362 ! isopentane [Term] id: CHEBI:15838 name: (7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanic acid alt_id: CHEBI:12248 alt_id: CHEBI:20773 alt_id: CHEBI:2254 def: "A 3-hydroxymethylcephalosporin that has formula C16H18N2O9S." [] synonym: "(6R,7R)-7-(5-carboxy-5-oxopentanamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H18N2O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H16N2O8S/c17-4-6-5-25-12-9(11(20)16(12)10(6)14(23)24)15-8(19)3-1-2-7(18)13(21)22/h9,12,17H,1-5H2,(H,15,19)(H,21,22)(H,23,24)/t9-,12-/m1/s1/f/h15,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=XVIKCSXFXGSKIU-LPDINLPVDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04712 "KEGG COMPOUND" is_a: CHEBI:47879 ! 3-hydroxymethylcephalosporin [Term] id: CHEBI:15840 name: N-acylneuraminic acid 9-phosphate alt_id: CHEBI:12486 alt_id: CHEBI:12585 alt_id: CHEBI:21661 alt_id: CHEBI:7241 synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C10H17NO12PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acylneuraminate 9-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acylneuraminic acid 9-phosphate" EXACT [ChEBI:] synonym: "N-acylneuraminic acid 9-phosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C01200 "KEGG COMPOUND" is_a: CHEBI:21662 ! N-acylneuraminic acid phosphate [Term] id: CHEBI:15841 name: polypeptide alt_id: CHEBI:14860 alt_id: CHEBI:8314 def: "A peptide containing ten or more amino acid residues." [] synonym: "C4H6N2O3R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "polipeptido" RELATED [ChEBI:] synonym: "Polypeptid" RELATED [ChEBI:] synonym: "polypeptide" EXACT [UniProt:] synonym: "Polypeptide" EXACT [KEGG COMPOUND:] synonym: "polypeptides" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00403 "KEGG COMPOUND" is_a: CHEBI:16670 ! peptide is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:15842 name: orotidine 5'-(dihydrogen phosphate) alt_id: CHEBI:14699 alt_id: CHEBI:25723 alt_id: CHEBI:7788 def: "A pyrimidine ribonucleoside 5'-monophosphate that has formula C10H13N2O11P." [] synonym: "2,6-dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-carboxy-5'-uridylic acid" RELATED [ChEBI:] synonym: "C10H13N2O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1/f/h11,16,19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KYOBSHFOBAOFBF-LOHNTAHIDK" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Orotidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Orotidylic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:2149-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C01103 "KEGG COMPOUND" is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:15843 name: arachidonic acid alt_id: CHEBI:116437 alt_id: CHEBI:22608 alt_id: CHEBI:2799 alt_id: CHEBI:40501 synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZXBAPSDXZZRGB-FSPJQBAYDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:23899 ! icosanoid is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:36009 ! omega-6 fatty acid is_a: CHEBI:36306 ! icosa-5,8,11,14-tetraenoic acid relationship: has_parent_hydride CHEBI:37834 ! (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene relationship: is_conjugate_acid_of CHEBI:32395 ! arachidonate [Term] id: CHEBI:15844 name: 1D-myo-inositol 3,4,5,6-tetrakisphosphate alt_id: CHEBI:11364 alt_id: CHEBI:129454 alt_id: CHEBI:19194 alt_id: CHEBI:813 def: "A myo-inositol tetrakisphosphate that has formula C6H16O18P4." [] synonym: "1D-myo-Inositol 3,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "1L-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 3,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1/f/h9-10,12-13,15-16,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRVYFOANPDTYBY-UODVHYRFDB" RELATED InChIKey [ChEBI:] synonym: "Inositol-3,4,5,6-tetraphosphate" RELATED [ChemIDplus:] synonym: "Ins-3,4,5,6-P4" RELATED [ChemIDplus:] synonym: "myo-Inositol-3,4,5,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5466782 "Beilstein Registry Number" xref: ChemIDplus:112791-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C04520 "KEGG COMPOUND" is_a: CHEBI:25449 ! myo-inositol tetrakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:15845 name: keto-L-tagatose 6-phosphate alt_id: CHEBI:21396 def: "A L-tagatose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-L-tagatose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-PGJGSRCVDE" RELATED InChIKey [ChEBI:] synonym: "keto-L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "keto-L-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:13173 ! L-tagatose 6-phosphate relationship: is_enantiomer_of CHEBI:47947 ! keto-D-tagatose 6-phosphate [Term] id: CHEBI:15846 name: NAD(+) alt_id: CHEBI:13394 alt_id: CHEBI:21901 alt_id: CHEBI:7422 def: "A NAD(P)(+) that has formula C21H28N7O14P2." [] synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28N7O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diphosphopyridine nucleotide" RELATED [KEGG COMPOUND:] synonym: "DPN" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAWFJGJZGIEFAR-VUJXZLNGDJ" RELATED InChIKey [ChEBI:] synonym: "NAD" RELATED [KEGG COMPOUND:] synonym: "NAD+" RELATED [KEGG COMPOUND:] synonym: "Nadide" RELATED [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Nicotinamide adenine dinucleotide" RELATED [KEGG COMPOUND:] xref: Beilstein:4120619 "Beilstein Registry Number" xref: ChemIDplus:53-84-9 "CAS Registry Number" xref: COMe:MOL000026 "COMe" xref: Gmelin:544242 "Gmelin Registry Number" xref: KEGG COMPOUND:53-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C00003 "KEGG COMPOUND" is_a: CHEBI:13389 ! NAD is_a: CHEBI:13390 ! NAD(P)(+) relationship: has_functional_parent CHEBI:18304 ! deamido-NAD(+) relationship: is_conjugate_acid_of CHEBI:44215 ! NAD zwitterion [Term] id: CHEBI:15847 name: 2-(alpha-D-mannosyl)-D-glyceric acid alt_id: CHEBI:11403 alt_id: CHEBI:851 def: "A carbohydrate acid that has formula C9H16O9." [] synonym: "(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2(alpha-D-Mannosyl)-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "2-(alpha-D-mannosyl)-D-glyceric acid" EXACT [UniProt:] synonym: "alpha-Mannosylglycerate" RELATED [KEGG COMPOUND:] synonym: "C9H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDXCFDOPXBPUJC-RGHVRIAUDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11544 "KEGG COMPOUND" is_a: CHEBI:33720 ! carbohydrate acid relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose [Term] id: CHEBI:15848 name: dTDP-galactose alt_id: CHEBI:10527 alt_id: CHEBI:14090 alt_id: CHEBI:23555 synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dTDPgalactose" RELATED [KEGG COMPOUND:] synonym: "thymidine 5'-(3-galactopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02097 "KEGG COMPOUND" is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:15849 name: aryl(methyl)malonic acid alt_id: CHEBI:1024 alt_id: CHEBI:11528 alt_id: CHEBI:19477 synonym: "2-Aryl-2-methylmalonate" RELATED [KEGG COMPOUND:] synonym: "2-aryl-2-methylmalonic acid" RELATED [UniProt:] synonym: "aryl(methyl)malonic acids" RELATED [ChEBI:] synonym: "C4H5O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC([*])(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06388 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:30860 ! methylmalonic acid relationship: is_conjugate_acid_of CHEBI:58948 ! aryl(methyl)malonate(1-) [Term] id: CHEBI:15851 name: 3-(uracil-1-yl)-L-alanine alt_id: CHEBI:11740 alt_id: CHEBI:1441 alt_id: CHEBI:19943 alt_id: CHEBI:298978 alt_id: CHEBI:43215 def: "An alanine derivative that has formula C7H9N3O4." [] synonym: "2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Uracil-1-yl)-L-alanine" EXACT [KEGG COMPOUND:] synonym: "3-(uracil-1-yl)-L-alanine" EXACT [ChEBI:] synonym: "C7H9N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1/f/h9,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FACUYWPMDKTVFU-NTCNUXSADO" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Willardiine" RELATED [KEGG COMPOUND:] xref: Beilstein:20710 "Beilstein Registry Number" xref: ChemIDplus:21416-43-3 "CAS Registry Number" xref: KEGG COMPOUND:21416-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C03584 "KEGG COMPOUND" xref: PDBeChem:HWD "PDBeChem" is_a: CHEBI:22278 ! alanine derivative relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:15852 name: aquacob(III)alamin alt_id: CHEBI:13851 alt_id: CHEBI:22589 alt_id: CHEBI:2794 def: "A cob(III)alamin that has formula C62H90CoN13O15P." [] synonym: "[H][O]([H])[Co++]1234N5C6=C(C)C7=[N]1C(=CC8=[N]2C(=C(C)C9=[N]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)[N@@H]%11C=[N]4c%12cc(C)c(C)cc%11%12)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "Aquacob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "aquacobalamin" RELATED [CBN:] synonym: "Aquacobalamin" RELATED [KEGG COMPOUND:] synonym: "C62H90CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.Co.H2O/h69H,63-68H2;;/q-2;m;/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YOZNUFWCRFCGIH-IWENJQBYDH" RELATED InChIKey [ChEBI:] synonym: "vitamin B-12a" RELATED [CBN:] xref: ChemIDplus:13422-52-1 "CAS Registry Number" xref: KEGG COMPOUND:13422-52-1 "CAS Registry Number" xref: KEGG COMPOUND:C00992 "KEGG COMPOUND" is_a: CHEBI:23333 ! cob(III)alamins relationship: is_conjugate_acid_of CHEBI:27786 ! hydroxocobalamin [Term] id: CHEBI:15854 name: quinine alt_id: CHEBI:115141 alt_id: CHEBI:127176 alt_id: CHEBI:15001 alt_id: CHEBI:26499 alt_id: CHEBI:355947 alt_id: CHEBI:443314 alt_id: CHEBI:471643 alt_id: CHEBI:472407 alt_id: CHEBI:530000 alt_id: CHEBI:569215 alt_id: CHEBI:602929 alt_id: CHEBI:8723 def: "Cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. Obtained from the bark of Cinchona species, it was the first effective anti-malarial. Other uses include treatment of certain muscular disorders, such as nocturnal leg cramps and congenital myotonia, and giving the characteristic bitter taste to tonic water." [] synonym: "(-)-quinine" RELATED [ChemIDplus:] synonym: "(8alpha,9R)-6'-methoxycinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(8S,9R)-quinine" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(-)-quinine" RELATED [ChEBI:] synonym: "(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol" RELATED [ChEBI:] synonym: "6'-methoxycinchonidine" RELATED [ChEBI:] synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C20H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chinin" RELATED [ChemIDplus:] synonym: "chinine" RELATED [ChEBI:] synonym: "chininum" RELATED [ChEBI:] synonym: "InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOUPRKONTZGTKE-WZBLMQSHBR" RELATED InChIKey [ChEBI:] synonym: "quinina" RELATED [ChEBI:] synonym: "quinine" EXACT [ChEMBL:] synonym: "Quinine" EXACT [KEGG COMPOUND:] xref: Beilstein:91867 "Beilstein Registry Number" xref: ChEMBL:10821711 "PubMed citation" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:10937718 "PubMed citation" xref: ChEMBL:11212126 "PubMed citation" xref: ChEMBL:11549443 "PubMed citation" xref: ChEMBL:11728183 "PubMed citation" xref: ChEMBL:11844668 "PubMed citation" xref: ChEMBL:11855978 "PubMed citation" xref: ChEMBL:12127529 "PubMed citation" xref: ChEMBL:12213073 "PubMed citation" xref: ChEMBL:12217353 "PubMed citation" xref: ChEMBL:12477351 "PubMed citation" xref: ChEMBL:12502361 "PubMed citation" xref: ChEMBL:12798326 "PubMed citation" xref: ChEMBL:12873511 "PubMed citation" xref: ChEMBL:15026051 "PubMed citation" xref: ChEMBL:15027870 "PubMed citation" xref: ChEMBL:15225721 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:16524728 "PubMed citation" xref: ChEMBL:16933872 "PubMed citation" xref: ChEMBL:17482816 "PubMed citation" xref: ChEMBL:17506538 "PubMed citation" xref: ChEMBL:17570664 "PubMed citation" xref: ChEMBL:17850126 "PubMed citation" xref: ChEMBL:18348514 "PubMed citation" xref: ChEMBL:18788725 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:2657065 "PubMed citation" xref: ChEMBL:7009867 "PubMed citation" xref: ChEMBL:8182707 "PubMed citation" xref: ChemIDplus:130-95-0 "CAS Registry Number" xref: CiteXplore:14761192 "PubMed citation" xref: DrugBank:DB00468 "DrugBank" xref: KEGG COMPOUND:130-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C06526 "KEGG COMPOUND" xref: KEGG DRUG:D08460 "KEGG DRUG" xref: NIST Chemistry WebBook:130-95-0 "CAS Registry Number" is_a: CHEBI:51323 ! cinchona alkaloid relationship: has_parent_hydride CHEBI:59138 ! (8S)-cinchonan relationship: has_role CHEBI:38068 ! antimalarial relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:15855 name: UDP-6-sulfoquinovose alt_id: CHEBI:13452 alt_id: CHEBI:9810 is_a: CHEBI:17297 ! UDP-sugar is_a: CHEBI:38029 ! carbohydrate sulfonate relationship: has_functional_parent CHEBI:33980 ! quinovose [Term] id: CHEBI:15856 name: ferrocytochrome c-553 alt_id: CHEBI:14252 alt_id: CHEBI:5040 synonym: "ferrocytochrome c-553" EXACT [UniProt:] synonym: "Ferrocytochrome c-553" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01071 "KEGG COMPOUND" is_a: CHEBI:16928 ! ferrocytochrome c is_a: CHEBI:4066 ! cytochrome c-553 [Term] id: CHEBI:15858 name: bromide alt_id: CHEBI:13918 alt_id: CHEBI:3178 alt_id: CHEBI:408053 alt_id: CHEBI:49515 def: "A monoatomic bromine that has formula Br." [] synonym: "[Br-]" RELATED SMILES [ChEBI:] synonym: "Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "Br(-)" RELATED [IUPAC:] synonym: "Br-" RELATED [KEGG COMPOUND:] synonym: "bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromide" EXACT [KEGG COMPOUND:] synonym: "BROMIDE ION" RELATED [PDBeChem:] synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/BrH/h1H/p-1/fBr/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPELXLSAUQHCOX-ZMJNGJBWCE" RELATED InChIKey [ChEBI:] xref: Beilstein:3587179 "Beilstein Registry Number" xref: ChemIDplus:24959-67-9 "CAS Registry Number" xref: Gmelin:14908 "Gmelin Registry Number" xref: KEGG COMPOUND:C01324 "KEGG COMPOUND" xref: NIST Chemistry WebBook:24959-67-9 "CAS Registry Number" xref: PDBeChem:BR "PDBeChem" is_a: CHEBI:16042 ! halide anion is_a: CHEBI:36896 ! monoatomic bromine relationship: is_conjugate_base_of CHEBI:47266 ! hydrogen bromide [Term] id: CHEBI:15859 name: N-carbamoyl-L-aspartic acid alt_id: CHEBI:12496 alt_id: CHEBI:21688 alt_id: CHEBI:44316 alt_id: CHEBI:7257 def: "A N-carbamoyl-amino acid that has formula C5H8N2O5." [] synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbamyl-L-aspartic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1/f/h7-8,10H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HLKXYZVTANABHZ-HDBHVJGRDL" RELATED InChIKey [ChEBI:] synonym: "L-ureidosuccinic acid" RELATED [ChemIDplus:] synonym: "N-(aminocarbonyl)-L-aspartic acid" RELATED [ChemIDplus:] synonym: "N-Carbamoyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-CARBAMOYL-L-ASPARTATE" RELATED [PDBeChem:] synonym: "N-carbamoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1726860 "Beilstein Registry Number" xref: ChemIDplus:13184-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C00438 "KEGG COMPOUND" xref: PDBeChem:NCD "PDBeChem" is_a: CHEBI:21689 ! N-carbamoyl-amino acid is_a: CHEBI:22661 ! aspartic acid derivative [Term] id: CHEBI:15860 name: N-methylhexanamide alt_id: CHEBI:12519 alt_id: CHEBI:21767 alt_id: CHEBI:7316 def: "A fatty amide that has formula C7H15NO." [] synonym: "C7H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)NC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSPBQSYWXAROOO-FZOZFQFYCN" RELATED InChIKey [ChEBI:] synonym: "N-methylcaproamide" RELATED [ChEBI:] synonym: "N-methylhexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylhexanamide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02722 "KEGG COMPOUND" is_a: CHEBI:29348 ! fatty amide [Term] id: CHEBI:15861 name: trichodiene alt_id: CHEBI:15259 alt_id: CHEBI:27103 alt_id: CHEBI:9689 def: "A sesquiterpene that has formula C15H24." [] synonym: "(4S)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dimethyl-4-(1-methyl-2-methylenecyclopentyl)cyclohexene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFLSTROSSKYYNK-CABCVRREBD" RELATED InChIKey [ChEBI:] synonym: "Trichodiene" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:28624-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C01860 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103180001 "LIPID MAPS instance" is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:15862 name: ethylamine alt_id: CHEBI:113397 alt_id: CHEBI:14228 alt_id: CHEBI:23998 alt_id: CHEBI:44361 alt_id: CHEBI:4897 def: "A two-carbon primary aliphatic amine." [] synonym: "1-aminoethane" RELATED [NIST Chemistry WebBook:] synonym: "aminoethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN" RELATED SMILES [ChEBI:] synonym: "ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHANAMINE" RELATED [PDBeChem:] synonym: "Ethylamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C2H7N/c1-2-3/h2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QUSNBJAOOMFDIB-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:505933 "Beilstein Registry Number" xref: ChemIDplus:75-04-7 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:897 "Gmelin Registry Number" xref: KEGG COMPOUND:75-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C00797 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-04-7 "CAS Registry Number" xref: PDBeChem:NEH "PDBeChem" is_a: CHEBI:17062 ! primary aliphatic amine [Term] id: CHEBI:15863 name: 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid alt_id: CHEBI:11934 alt_id: CHEBI:1768 alt_id: CHEBI:20291 def: "A 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid that has formula C12H16O12." [] synonym: "4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "4-(4-deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonic acid" RELATED [UniProt:] synonym: "4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-UYGOVOHMDY" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04733 "KEGG COMPOUND" is_a: CHEBI:35333 ! 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid [Term] id: CHEBI:15864 name: luteolin alt_id: CHEBI:12082 alt_id: CHEBI:14536 alt_id: CHEBI:147209 alt_id: CHEBI:25086 alt_id: CHEBI:6578 def: "A 3'-hydroxyflavonoid that has formula C15H10O6." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5,7-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "5,7,3',4'-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQPNAANSBPBGFQ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Luteolin" EXACT [KEGG COMPOUND:] synonym: "Luteolol" RELATED [ChemIDplus:] synonym: "Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:491-70-3 "CAS Registry Number" xref: KEGG COMPOUND:491-70-3 "CAS Registry Number" xref: KEGG COMPOUND:C01514 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12110006 "LIPID MAPS instance" is_a: CHEBI:27741 ! 3'-hydroxyflavonoid is_a: CHEBI:38684 ! tetrahydroxyflavone [Term] id: CHEBI:15865 name: 6-phospho-2-dehydro-D-gluconate(1-) alt_id: CHEBI:12228 def: "A ketoaldonic acid phosphate that has formula C6H10O10P." [] synonym: "6-O-phosphono-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-fructosonate" RELATED [ChEBI:] synonym: "C6H10O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+/m1/s1/fC6H10O10P/h13-14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKUSPPOKDDRMIU-VAKCPZPRDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24962 ! ketoaldonic acid phosphate relationship: is_conjugate_acid_of CHEBI:20750 ! 6-phospho-2-dehydro-D-gluconate(3-) relationship: is_conjugate_base_of CHEBI:2229 ! 6-phospho-2-dehydro-D-gluconic acid [Term] id: CHEBI:15866 name: 2-deoxy-D-glucose alt_id: CHEBI:1078 alt_id: CHEBI:11565 alt_id: CHEBI:11569 alt_id: CHEBI:19553 def: "A deoxyglucose that has formula C6H12O5." [] synonym: "2-deoxy-D-arabino-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-arabino-hexose" RELATED [KEGG COMPOUND:] synonym: "2-Deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "2-Deoxy-D-mannose" RELATED [ChemIDplus:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2dGlc" RELATED [JCBN:] synonym: "D-arabino-2-Deoxyhexose" RELATED [KEGG COMPOUND:] synonym: "Deoxyglucose" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRYALKFFQXWPIH-PBXRRBTRBQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:154-17-6 "CAS Registry Number" xref: KEGG COMPOUND:154-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00586 "KEGG COMPOUND" is_a: CHEBI:23623 ! deoxyglucose relationship: has_functional_parent CHEBI:17634 ! D-glucose relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose [Term] id: CHEBI:15867 name: D-xylono-1,5-lactone alt_id: CHEBI:13031 alt_id: CHEBI:21116 alt_id: CHEBI:4264 def: "A xylonolactone that has formula C5H8O5." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Xylono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "D-Xylonolactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXBSUZSONOQQGK-FLRLBIABBV" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1COC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7020302 "Beilstein Registry Number" xref: KEGG COMPOUND:C02266 "KEGG COMPOUND" is_a: CHEBI:27347 ! xylonolactone relationship: has_functional_parent CHEBI:48093 ! D-xylonic acid [Term] id: CHEBI:15868 name: CDP-N-methylethanolamine alt_id: CHEBI:13263 alt_id: CHEBI:20864 alt_id: CHEBI:3265 def: "A nucleotide-(amino alcohol)s that has formula C12H22N4O11P2." [] synonym: "C12H22N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CDP-N-methylethanolamine" EXACT [KEGG COMPOUND:] synonym: "CNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(N)=NC2=O" RELATED SMILES [ChEBI:] synonym: "cytidine 5'-{3-[2-(methylamino)ethyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/t7-,9-,10-,11-/m1/s1/f/h20,22H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RSPRLQAZJOAGFP-BCILUFGWDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03486 "KEGG COMPOUND" is_a: CHEBI:25604 ! nucleotide-(amino alcohol)s is_a: CHEBI:36711 ! phosphoethanolamine relationship: has_functional_parent CHEBI:16732 ! CDP-ethanolamine [Term] id: CHEBI:15871 name: o-orsellinate depside alt_id: CHEBI:14701 alt_id: CHEBI:25725 alt_id: CHEBI:7792 def: "A benzoate ester that has formula C16H14O7." [] synonym: "2,4-Dihydroxy-6-methylbenzoic acid 4-carboxy-3-hydroxy-5-methylphenyl ester" RELATED [ChemIDplus:] synonym: "4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMSJKZDHNSSEW-UYBDAZJACH" RELATED InChIKey [ChEBI:] synonym: "Lecanoric acid" RELATED [ChemIDplus:] synonym: "Lecanoric acid" RELATED [KEGG COMPOUND:] synonym: "Orsellinate depside" RELATED [KEGG COMPOUND:] xref: ChemIDplus:480-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C02868 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13080001 "LIPID MAPS instance" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:32807 ! o-orsellinic acid [Term] id: CHEBI:15873 name: alpha-D-glucosamine 6-phosphate alt_id: CHEBI:12317 alt_id: CHEBI:4164 alt_id: CHEBI:42901 def: "A 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucosamine 6-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "alpha-D-glucosamine 6-phosphate" EXACT [UniProt:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "GLUCOSAMINE 6-PHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMJOUIAFHJHBW-PDTRSYSQDS" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00352 "KEGG COMPOUND" xref: PDBeChem:GLP "PDBeChem" is_a: CHEBI:47987 ! 2-amino-2-deoxy-D-glucopyranose 6-phosphate relationship: has_functional_parent CHEBI:44678 ! alpha-D-glucosamine [Term] id: CHEBI:15874 name: N(2)-malonyl-D-tryptophan alt_id: CHEBI:12636 alt_id: CHEBI:21817 alt_id: CHEBI:7371 def: "A D-tryptophan derivative that has formula C14H14N2O5." [] synonym: "(2R)-2-[(carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVEAWSPZRGBTSS-BWKDVJTEDH" RELATED InChIKey [ChEBI:] synonym: "N-(carboxyacetyl)-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Malonyl-D-tryptophan" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03414 "KEGG COMPOUND" is_a: CHEBI:47997 ! D-tryptophan derivative [Term] id: CHEBI:15876 name: beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:10386 alt_id: CHEBI:12359 alt_id: CHEBI:22781 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04902 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:15877 name: L-lupinate alt_id: CHEBI:14535 alt_id: CHEBI:25082 def: "An alpha-amino-acid anion that has formula C13H17N6O3." [] synonym: "(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoate" RELATED [ChEBI:] synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alaninate" RELATED [ChEBI:] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H17N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C([O-])=O)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p-1/b8-2+/t9-/m0/s1/fC13H17N6O3/h15H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJJHXRRUVASJDX-GESVPQNEDE" RELATED InChIKey [ChEBI:] synonym: "lupinate" RELATED [UniProt:] xref: ChEBI:C01513 "KEGG COMPOUND" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:6572 ! L-lupinic acid [Term] id: CHEBI:15878 name: 10-hydroxydihydrosanguinarine alt_id: CHEBI:11306 alt_id: CHEBI:19115 alt_id: CHEBI:704 synonym: "10-Hydroxydihydrosanguinarine" EXACT [KEGG COMPOUND:] synonym: "13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H15NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UYMYPMGPARAZNU-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05247 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 ! sanguinarine [Term] id: CHEBI:15880 name: S-methyl 3-phospho-1-thio-D-glycerate alt_id: CHEBI:12749 alt_id: CHEBI:22055 alt_id: CHEBI:8964 def: "An aldonate ester phosphate that has formula C4H9O6PS." [] synonym: "C4H9O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC(=O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSSDMJHMYISZJU-VUAFHJNLDQ" RELATED InChIKey [ChEBI:] synonym: "S-methyl (2R)-2-hydroxy-3-(phosphonooxy)propanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl-3-phospho-1-thio-D-glycerate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04399 "KEGG COMPOUND" is_a: CHEBI:37696 ! carbohydrate acid ester is_a: CHEBI:37702 ! aldonate ester phosphate is_a: CHEBI:51277 ! thioester [Term] id: CHEBI:15881 name: 2-oxopropyl-CoM alt_id: CHEBI:11463 alt_id: CHEBI:11644 alt_id: CHEBI:1259 alt_id: CHEBI:19759 def: "A S-substituted coenzyme M that has formula C5H10O4S2." [] synonym: "2-(2-Oxopropylthio)ethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ketopropyl-CoM" RELATED [UM-BBD:] synonym: "2-Oxopropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "C5H10O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CRNXHFXAXBWIRH-QDQILVOLCB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11497 "KEGG COMPOUND" xref: UM-BBD:c0781 "UM-BBD compID" is_a: CHEBI:23356 ! S-substituted coenzyme M [Term] id: CHEBI:15882 name: phenol alt_id: CHEBI:113456 alt_id: CHEBI:14777 alt_id: CHEBI:25966 alt_id: CHEBI:43543 alt_id: CHEBI:8071 def: "A member of the phenols that has formula C6H6O." [] synonym: "acide carbolique" RELATED [NIST Chemistry WebBook:] synonym: "acide phenique" RELATED [ChEBI:] synonym: "Benzenol" RELATED [KEGG COMPOUND:] synonym: "C6H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbolic acid" RELATED [NIST Chemistry WebBook:] synonym: "Carbolsaeure" RELATED [ChEBI:] synonym: "Hydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Karbolsaeure" RELATED [ChEBI:] synonym: "Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenic acid" RELATED [KEGG COMPOUND:] synonym: "phenol" EXACT [ChEBI:] synonym: "phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenol" EXACT [KEGG COMPOUND:] synonym: "PHENOL" EXACT [PDBeChem:] synonym: "Phenylic acid" RELATED [KEGG COMPOUND:] synonym: "PhOH" RELATED [ChemIDplus:] xref: Beilstein:969616 "Beilstein Registry Number" xref: ChemIDplus:108-95-2 "CAS Registry Number" xref: Gmelin:2794 "Gmelin Registry Number" xref: KEGG COMPOUND:108-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C00146 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-95-2 "CAS Registry Number" xref: PDBeChem:IPH "PDBeChem" xref: UM-BBD:c0128 "UM-BBD compID" is_a: CHEBI:33853 ! phenols relationship: is_conjugate_acid_of CHEBI:50526 ! phenolate [Term] id: CHEBI:15883 name: P(1),P(4)-bis(5'-guanosyl) tetraphosphate alt_id: CHEBI:12727 alt_id: CHEBI:12730 alt_id: CHEBI:21999 alt_id: CHEBI:585019 alt_id: CHEBI:7876 def: "A purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions." [] synonym: "(ppG)2" RELATED [CBN:] synonym: "Bis(5'-guanosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "bis(guanylyl) diphosphate" RELATED [CBN:] synonym: "C20H28N10O21P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diguanosine tetraphosphate" RELATED [ChemIDplus:] synonym: "G(5')p4(5')G" RELATED [CBN:] synonym: "GP4G" RELATED [ChemIDplus:] synonym: "GppppG" RELATED [KEGG COMPOUND:] synonym: "guanosine(5')tetraphospho(5')guanosine" RELATED [CBN:] synonym: "InChI=1/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/f/h27-28,37,39,41,43H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OLGWXCQXRSSQPO-NIBPGHIFDW" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "P(1),P(4)-bis(5'-guanosyl) tetrahydrogen tetraphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "P1,P4-bis(5'-guanosyl) tetraphosphate" RELATED [ChEBI:] synonym: "P1,P4-Bis(5'-guanosyl) tetraphosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:4130-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C01261 "KEGG COMPOUND" is_a: CHEBI:37067 ! purine ribonucleoside 5'-tetraphosphate is_a: CHEBI:37121 ! guanosine 5'-phosphate [Term] id: CHEBI:15884 name: tropine alt_id: CHEBI:15269 alt_id: CHEBI:27158 alt_id: CHEBI:9758 def: "A tropane alkaloid that has formula C8H15NO." [] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [IUPAC:] synonym: "1alphaH,5alphaH-tropan-3alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-tropanol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-Tropanol" RELATED [KEGG COMPOUND:] synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+" RELATED InChI [ChEBI:] synonym: "InChIKey=CYHOMWAPJJPNMW-JIGDXULJBD" RELATED InChIKey [ChEBI:] synonym: "tropan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "tropanol" RELATED [ChemIDplus:] synonym: "Tropine" EXACT [KEGG COMPOUND:] xref: Beilstein:80188 "Beilstein Registry Number" xref: ChemIDplus:120-29-6 "CAS Registry Number" xref: KEGG COMPOUND:120-29-6 "CAS Registry Number" xref: KEGG COMPOUND:C00729 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-29-6 "CAS Registry Number" is_a: CHEBI:37332 ! tropane alkaloid [Term] id: CHEBI:15885 name: L-2-amino-4-chloropent-4-enoic acid alt_id: CHEBI:21198 alt_id: CHEBI:6158 def: "An alpha-amino acid that has formula C5H8ClNO2." [] synonym: "(2S)-2-amino-4-chloropent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-4-chloro-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-Amino-4-chloro-4-pentenoic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLZNZXQYFWOBGU-PLBDYLFSDX" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(Cl)=C)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3933203 "Beilstein Registry Number" xref: ChemIDplus:55528-30-8 "CAS Registry Number" xref: KEGG COMPOUND:55528-30-8 "CAS Registry Number" xref: KEGG COMPOUND:C04075 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:35936 ! pent-4-enoic acid relationship: is_conjugate_base_of CHEBI:32819 ! L-2-amino-4-chloropent-4-enoate [Term] id: CHEBI:15886 name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate alt_id: CHEBI:13454 alt_id: CHEBI:22109 alt_id: CHEBI:9817 def: "A glucuronate that has formula C17H24N3O18P2." [] synonym: "C17H24N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-1/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1/fC17H24N3O18P2/h18-19,30,32H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-YNLZSTTGDX" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-glucosaminouronate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04573 "KEGG COMPOUND" is_a: CHEBI:33903 ! glucuronates is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:15748 ! D-glucuronate relationship: is_conjugate_base_of CHEBI:52775 ! UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid [Term] id: CHEBI:15887 name: 5-aminopentanoic acid alt_id: CHEBI:12111 alt_id: CHEBI:146456 alt_id: CHEBI:2037 alt_id: CHEBI:20549 synonym: "InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMDCOVWQOJGCB-QDQILVOLCV" RELATED InChIKey [ChEBI:] synonym: "NCCCCC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35931 ! delta-amino acid is_a: CHEBI:59650 ! amino fatty acid relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:15888 name: 5-oxohexanoic acid alt_id: CHEBI:20621 alt_id: CHEBI:2114 def: "A hexanoic acid derivative carrying an oxo group at position 5." [] synonym: "4-Acetylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "5-keto-n-caproic acid" RELATED [LIPID MAPS:] synonym: "5-Ketocaproic acid" RELATED [ChemIDplus:] synonym: "5-Ketohexanoic acid" RELATED [ChemIDplus:] synonym: "5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "delta-Ketocaproic acid" RELATED [ChemIDplus:] synonym: "delta-Oxocaproic acid" RELATED [ChemIDplus:] synonym: "gamma-Acetylbutyric acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGTZCLMLSSAXLD-FZOZFQFYCJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3128-06-1 "CAS Registry Number" xref: KEGG COMPOUND:3128-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C02129 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060010 "LIPID MAPS instance" is_a: CHEBI:35952 ! 5-oxo monocarboxylic acid is_a: CHEBI:59644 ! oxo fatty acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:12154 ! 5-oxohexanoate [Term] id: CHEBI:15889 name: sterol alt_id: CHEBI:13688 alt_id: CHEBI:15114 alt_id: CHEBI:26771 alt_id: CHEBI:9266 def: "Any of natural products derived from the steroid skeleton and containing a hydroxy group in the 3 position, closely related to cholestan-3-ol." [] synonym: "3-hydroxysteroids" RELATED [ChEBI:] synonym: "Sterol" EXACT [KEGG COMPOUND:] synonym: "sterol" EXACT [UniProt:] synonym: "sterols" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00370 "KEGG COMPOUND" xref: LIPID MAPS:LMST01 "LIPID MAPS class" is_a: CHEBI:36834 ! 3-hydroxy steroid [Term] id: CHEBI:15890 name: 5,6-dimethylbenzimidazole alt_id: CHEBI:14172 alt_id: CHEBI:20516 alt_id: CHEBI:362011 alt_id: CHEBI:42126 alt_id: CHEBI:4620 def: "A dimethylbenzimidazole that has formula C9H10N2." [] synonym: "5,6-dimethyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-DIMETHYLBENZIMIDAZOLE" EXACT [PDBeChem:] synonym: "5,6-Dimethylbenzimidazole" EXACT [KEGG COMPOUND:] synonym: "C9H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc[nH]c2cc1C" RELATED SMILES [ChEBI:] synonym: "Dimedazol" RELATED [ChemIDplus:] synonym: "Dimedazole" RELATED [ChemIDplus:] synonym: "Dimesol" RELATED [ChemIDplus:] synonym: "Dimethylbenzimidazole" RELATED [KEGG COMPOUND:] synonym: "Dimezol" RELATED [ChemIDplus:] synonym: "InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJUQGASMPRMWIW-KZFATGLACV" RELATED InChIKey [ChEBI:] xref: Beilstein:116595 "Beilstein Registry Number" xref: ChemIDplus:582-60-5 "CAS Registry Number" xref: Gmelin:279255 "Gmelin Registry Number" xref: KEGG COMPOUND:582-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C03114 "KEGG COMPOUND" xref: PDBeChem:DMD "PDBeChem" is_a: CHEBI:23809 ! dimethylbenzimidazole [Term] id: CHEBI:15891 name: taurine alt_id: CHEBI:15195 alt_id: CHEBI:26852 alt_id: CHEBI:45877 alt_id: CHEBI:9406 def: "An amino sulfonic acid that has formula C2H7NO3S." [] synonym: "2-aminoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoethanesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "2-aminoethyl sulfonate" RELATED [IUBMB:] synonym: "Aminoethylsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "beta-aminoethylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C2H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=XOAAWQZATWQOTB-JLSKMEETCR" RELATED InChIKey [ChEBI:] synonym: "NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Taurine" EXACT [KEGG COMPOUND:] xref: Beilstein:1751215 "Beilstein Registry Number" xref: ChemIDplus:107-35-7 "CAS Registry Number" xref: Gmelin:82121 "Gmelin Registry Number" xref: KEGG COMPOUND:107-35-7 "CAS Registry Number" xref: KEGG COMPOUND:C00245 "KEGG COMPOUND" xref: NIST Chemistry WebBook:107-35-7 "CAS Registry Number" xref: PDBeChem:TAU "PDBeChem" is_a: CHEBI:37793 ! amino sulfonic acid [Term] id: CHEBI:15892 name: S-succinylglutathione alt_id: CHEBI:12774 alt_id: CHEBI:22074 alt_id: CHEBI:8972 def: "A S-acylglutathione that has formula C14H21N3O9S." [] synonym: "C14H21N3O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/t7-,8-/m0/s1/f/h16-17,19,21,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=CEWPGJBJGGBRQM-HXRWLQFLDW" RELATED InChIKey [ChEBI:] synonym: "L-g-glutamyl-S-(3-carboxypropanoyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(O)=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-Succinylglutathione" EXACT [KEGG COMPOUND:] xref: Beilstein:2189884 "Beilstein Registry Number" xref: KEGG COMPOUND:C03174 "KEGG COMPOUND" is_a: CHEBI:22032 ! S-acylglutathione [Term] id: CHEBI:15893 name: 1-pyrroline-5-carboxylate alt_id: CHEBI:11297 alt_id: CHEBI:11689 alt_id: CHEBI:19095 alt_id: CHEBI:19873 alt_id: CHEBI:26458 alt_id: CHEBI:379450 def: "A 1-pyrrolinecarboxylate that has formula C5H6NO2." [] synonym: "3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1CCC=N1" RELATED SMILES [ChEBI:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/fC5H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-WFEWIYBPCE" RELATED InChIKey [ChEBI:] xref: ChEBI:C04322 "KEGG COMPOUND" is_a: CHEBI:26457 ! 1-pyrrolinecarboxylate relationship: is_conjugate_base_of CHEBI:1372 ! 1-pyrroline-5-carboxylic acid [Term] id: CHEBI:15894 name: (2-trans,6-trans)-farnesal alt_id: CHEBI:11486 alt_id: CHEBI:1285 alt_id: CHEBI:19787 def: "A farnesal that has formula C15H24O." [] synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal" RELATED [IUPAC:] synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [ChemIDplus:] synonym: "2-trans,6-trans-Farnesal" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "E,E-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=YHRUHBBTQZKMEX-YFVJMOTDBD" RELATED InChIKey [ChEBI:] synonym: "trans,trans-2,6-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "trans-farnesal" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1723428 "Beilstein Registry Number" xref: ChemIDplus:502-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C03461 "KEGG COMPOUND" xref: NIST Chemistry WebBook:502-67-0 "CAS Registry Number" is_a: CHEBI:24012 ! farnesal [Term] id: CHEBI:15895 name: D-galactono-1,4-lactone alt_id: CHEBI:12932 alt_id: CHEBI:20949 alt_id: CHEBI:4133 alt_id: CHEBI:621697 def: "A galactonolactone that has formula C6H10O6." [] synonym: "1,4-D-Galactonolactone" RELATED [ChemIDplus:] synonym: "[H][C@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-galactonic acid gamma-lactone" RELATED [JCBN:] synonym: "D-Galactonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-galactonic acid, gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "D-galactono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "gamma-D-Galactonolactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZYCXMUPBBULW-AIHAYLRMBA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2782-07-2 "CAS Registry Number" xref: KEGG COMPOUND:2782-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C03383 "KEGG COMPOUND" is_a: CHEBI:24150 ! galactonolactone relationship: has_functional_parent CHEBI:16534 ! D-galactonic acid [Term] id: CHEBI:15896 name: 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione alt_id: CHEBI:11690 alt_id: CHEBI:1376 alt_id: CHEBI:19876 def: "A seco-androstane that has formula C19H24O4." [] synonym: "3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "C19H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUHVBHDSVLKFNI-NJSLBKSFBW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04793 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020062 "LIPID MAPS instance" is_a: CHEBI:26616 ! seco-androstane [Term] id: CHEBI:15897 name: N-(long-chain-acyl)ethanolamine alt_id: CHEBI:12537 alt_id: CHEBI:21485 alt_id: CHEBI:7099 is_a: CHEBI:52640 ! N-acylethanolamine [Term] id: CHEBI:15899 name: (R)-5-diphosphomevalonic acid alt_id: CHEBI:10989 alt_id: CHEBI:18674 alt_id: CHEBI:332 alt_id: CHEBI:499294 def: "A carboxyalkyl phosphate that has formula C6H14O10P2." [] synonym: "(3R)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-diphosphomevalonate" RELATED [ChEBI:] synonym: "(R)-5-Diphosphomevalonate" RELATED [KEGG COMPOUND:] synonym: "(R)-5-diphosphomevalonic acid" EXACT [UniProt:] synonym: "C6H14O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1/f/h7,10-11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGQQUBJQXSAMW-ZPIXOZFCDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01143 "KEGG COMPOUND" is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: has_functional_parent CHEBI:25351 ! mevalonic acid [Term] id: CHEBI:15900 name: trans-2,3-epoxysuccinic acid alt_id: CHEBI:10707 alt_id: CHEBI:12860 alt_id: CHEBI:27044 synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DCEMCPAKSGRHCN-SAIVAXJCDU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H]1O[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "rel-(2R,3R)-oxirane-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2,3-Epoxysuccinate" RELATED [KEGG COMPOUND:] synonym: "trans-2,3-epoxysuccinate" RELATED [ChEBI:] xref: KEGG COMPOUND:C03548 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:15901 name: 5,6-dihydrouracil alt_id: CHEBI:12078 alt_id: CHEBI:19360 alt_id: CHEBI:1999 alt_id: CHEBI:20511 alt_id: CHEBI:42107 alt_id: CHEBI:921 synonym: "2,4(1H,3H)-pyrimidinedione, dihydro-" RELATED [ChEBI:] synonym: "2,4(1H,3H)-Pyrimidinedione, dihydro-" RELATED [KEGG COMPOUND:] synonym: "2,4-Dioxotetrahydropyrimidine" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydro-2,4-dihydroxypyrimidine" RELATED [ChEBI:] synonym: "5,6-Dihydro-2,4-dihydroxypyrimidine" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydrouracil" EXACT [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [PDBeChem:] synonym: "Dihydrouracil" RELATED [KEGG COMPOUND:] synonym: "Dihydrouracile" RELATED [KEGG COMPOUND:] synonym: "Hydrouracil" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIVLITBTBDPEFK-JYEHRPOACO" RELATED InChIKey [ChEBI:] synonym: "O=C1CCNC(=O)N1" RELATED SMILES [ChEBI:] xref: Beilstein:112496 "Beilstein Registry Number" xref: Beilstein:1851498 "Beilstein Registry Number" xref: ChemIDplus:504-07-4 "CAS Registry Number" xref: KEGG COMPOUND:504-07-4 "CAS Registry Number" xref: KEGG COMPOUND:C00429 "KEGG COMPOUND" xref: KEGG COMPOUND:C03919 "KEGG COMPOUND" xref: NIST Chemistry WebBook:504-07-4 "CAS Registry Number" xref: PDBeChem:DUC "PDBeChem" relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:15902 name: alpha-D-xylose 1-phosphate alt_id: CHEBI:10273 alt_id: CHEBI:12332 alt_id: CHEBI:22416 def: "A xylose phosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-alpha-D-xylopyranose" RELATED [IUPAC:] synonym: "alpha-D-xylopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Xylose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1[C@H](O)CO[C@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7P/c1-3-4(7)2-12-6(5(3)8)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+,6+/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VAFOWIKEXZIYLQ-LOONNUJKDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03737 "KEGG COMPOUND" is_a: CHEBI:27349 ! xylose phosphate relationship: has_functional_parent CHEBI:28518 ! alpha-D-xylose [Term] id: CHEBI:15903 name: beta-D-glucose alt_id: CHEBI:10397 alt_id: CHEBI:12373 alt_id: CHEBI:22795 alt_id: CHEBI:320609 alt_id: CHEBI:41140 def: "A D-glucopyranose that has formula C6H12O6." [] synonym: "beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucose" EXACT [KEGG COMPOUND:] synonym: "BETA-D-GLUCOSE" EXACT [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glucoside" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-VFUOTHLCBI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1281607 "Beilstein Registry Number" xref: ChemIDplus:492-61-5 "CAS Registry Number" xref: Gmelin:648637 "Gmelin Registry Number" xref: KEGG COMPOUND:C00221 "KEGG COMPOUND" xref: NIST Chemistry WebBook:492-61-5 "CAS Registry Number" xref: PDBeChem:BGC "PDBeChem" is_a: CHEBI:4167 ! D-glucopyranose relationship: is_enantiomer_of CHEBI:37631 ! beta-L-glucose [Term] id: CHEBI:15904 name: long-chain fatty acid alt_id: CHEBI:13655 alt_id: CHEBI:14529 alt_id: CHEBI:25075 alt_id: CHEBI:6528 def: "An aliphatic monocarboxylic acid with a chain length of C13 or greater." [] synonym: "Higher fatty acid" RELATED [KEGG COMPOUND:] synonym: "LCFA" RELATED [ChEBI:] synonym: "LCFAs" RELATED [ChEBI:] synonym: "Long-chain fatty acid" EXACT [KEGG COMPOUND:] synonym: "long-chain fatty acids" RELATED [ChEBI:] synonym: "OC(=O)CC[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00638 "KEGG COMPOUND" is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:15905 name: (R)-4'-phosphopantothenic acid alt_id: CHEBI:18702 alt_id: CHEBI:4082 def: "An amidoalkyl phosphate that has formula C9H18NO8P." [] synonym: "(R)-4'-Phosphopantothenate" RELATED [KEGG COMPOUND:] synonym: "(R)-N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "D-4'-Phosphopantothenate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1/f/h10-11,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHFVGHPGDLDEQO-NIIKKPRTDX" RELATED InChIKey [ChEBI:] synonym: "N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine" RELATED [IUPAC:] synonym: "phosphopantothenic acid" RELATED [ChemIDplus:] xref: Beilstein:4754999 "Beilstein Registry Number" xref: ChemIDplus:5875-50-3 "CAS Registry Number" xref: KEGG COMPOUND:C03492 "KEGG COMPOUND" is_a: CHEBI:37481 ! amidoalkyl phosphate relationship: has_functional_parent CHEBI:46905 ! (R)-pantothenic acid relationship: is_conjugate_acid_of CHEBI:12886 ! (R)-4'-phosphopantothenate(1-) [Term] id: CHEBI:15906 name: demethylmacrocin alt_id: CHEBI:14109 alt_id: CHEBI:23609 alt_id: CHEBI:4398 def: "A leucomycin that has formula C44H73NO17." [] synonym: "2'''-O-Demethyllactenocin" RELATED [KEGG COMPOUND:] synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside" RELATED [ChEBI:] synonym: "C44H73NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Demethylmacrocin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALZAOGATQMXJKX-UQRCBBHQBW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02400 "KEGG COMPOUND" is_a: CHEBI:25022 ! leucomycin [Term] id: CHEBI:15907 name: phosphoramidic acid alt_id: CHEBI:26077 alt_id: CHEBI:299823 alt_id: CHEBI:8161 def: "A phosphoric acid derivative that has formula H4NO3P." [] synonym: "[P(NH2)O(OH)2]" RELATED [IUPAC:] synonym: "amidodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "Amidophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "H2NH2PO3" RELATED [ChEBI:] synonym: "H4NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/f/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTMHPRAIXMAOOB-MSTSDFGSCT" RELATED InChIKey [ChEBI:] synonym: "NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoramidic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2817-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C02306 "KEGG COMPOUND" is_a: CHEBI:26079 ! phosphoric acid derivative relationship: is_conjugate_acid_of CHEBI:29920 ! phosphoramidate [Term] id: CHEBI:15908 name: L-threonic acid alt_id: CHEBI:13174 alt_id: CHEBI:21402 alt_id: CHEBI:9573 def: "A threonic acid that has formula C4H8O5." [] synonym: "(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-BOCVKINDDE" RELATED InChIKey [ChEBI:] synonym: "L-threonate" RELATED [ChEBI:] synonym: "L-Threonate" RELATED [KEGG COMPOUND:] synonym: "L-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonic acid" EXACT [UniProt:] synonym: "OC[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Threonate" RELATED [KEGG COMPOUND:] xref: Beilstein:1722841 "Beilstein Registry Number" xref: ChemIDplus:7306-96-9 "CAS Registry Number" xref: KEGG COMPOUND:7306-96-9 "CAS Registry Number" xref: KEGG COMPOUND:C01620 "KEGG COMPOUND" is_a: CHEBI:26984 ! threonic acid relationship: is_enantiomer_of CHEBI:49059 ! D-threonic acid [Term] id: CHEBI:15910 name: ferrocytochrome b-561 alt_id: CHEBI:14249 alt_id: CHEBI:5035 synonym: "Ferrocytochrome b-561" EXACT [KEGG COMPOUND:] synonym: "ferrocytochrome b-561" EXACT [UniProt:] synonym: "ferrocytochrome b561" RELATED [ChEBI:] xref: KEGG COMPOUND:C05183 "KEGG COMPOUND" is_a: CHEBI:38555 ! cytochrome b-561 is_a: CHEBI:5034 ! ferrocytochrome b [Term] id: CHEBI:15911 name: desulfoglucotropeolin alt_id: CHEBI:14131 alt_id: CHEBI:23647 alt_id: CHEBI:4455 synonym: "1-S-(N-hydroxy-2-phenylethanimidoyl)-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Desulfoglucotropeolin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXWFHEDNDCNERW-LPUQOGTABR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01069 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17127 ! glucotropeolin [Term] id: CHEBI:15913 name: (R)-2-hydroxystearic acid alt_id: CHEBI:10975 alt_id: CHEBI:18653 alt_id: CHEBI:312 def: "A 2-hydroxystearic acid that has formula C18H36O3." [] synonym: "(2R)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-hydroxystearate" RELATED [ChEBI:] synonym: "(R)-2-hydroxystearic acid" EXACT [UniProt:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHBGTRZFAVZRV-JEBMTRRRDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:629-22-1 "CAS Registry Number" xref: KEGG COMPOUND:C03042 "KEGG COMPOUND" is_a: CHEBI:19660 ! 2-hydroxystearic acid [Term] id: CHEBI:15914 name: 2-amino-4-oxopentanoic acid alt_id: CHEBI:1008 alt_id: CHEBI:11514 alt_id: CHEBI:19462 def: "A 4-oxo monocarboxylic acid that has formula C5H9NO3." [] synonym: "2-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-oxopentanoic acid" EXACT [UniProt:] synonym: "2-Amino-4-oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUCHWTCTBHQQDU-FZOZFQFYCO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03341 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35950 ! 4-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:15915 name: ADP-L-glycero-D-manno-heptose alt_id: CHEBI:13226 alt_id: CHEBI:20844 alt_id: CHEBI:2347 def: "A ADP-glycero-D-manno-heptose that has formula C17H27N5O16P2." [] synonym: "[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "adenine 5'-[3-(L-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-L-glycero-D-manno-heptose" EXACT [KEGG COMPOUND:] synonym: "C17H27N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1/f/h30,32H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-SYJXKSPZDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06398 "KEGG COMPOUND" is_a: CHEBI:20847 ! ADP-glycero-D-manno-heptose [Term] id: CHEBI:15916 name: serine phosphoethanolamine alt_id: CHEBI:15082 alt_id: CHEBI:9117 def: "A O-phosphoamino acid that has formula C5H13N2O6P." [] synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQDJGEHQDNVPGU-PSPNOWEWCZ" RELATED InChIKey [ChEBI:] synonym: "NCCOP(O)(=O)OCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[(2-aminoethoxy)hydroxyphosphinyl]serine" RELATED [ChEBI:] synonym: "Serine ethanolamine phosphate" RELATED [ChemIDplus:] synonym: "Serine phosphoethanolamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03729 "KEGG COMPOUND" is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:36711 ! phosphoethanolamine [Term] id: CHEBI:15917 name: N-(D-glucopyranosyl)nicotinate alt_id: CHEBI:12598 alt_id: CHEBI:21720 def: "A N-glycosylnicotinate that has formula C12H15NO7." [] synonym: "1-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-YBTJCZCIBA" RELATED InChIKey [ChEBI:] synonym: "N-glucosylnicotinate" RELATED [UniProt:] synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4157144 "Beilstein Registry Number" is_a: CHEBI:25533 ! N-glycosylnicotinate relationship: is_conjugate_base_of CHEBI:7285 ! N-(D-glucopyranosyl)nicotinic acid [Term] id: CHEBI:15918 name: dCMP alt_id: CHEBI:10493 alt_id: CHEBI:14070 alt_id: CHEBI:14071 alt_id: CHEBI:14115 alt_id: CHEBI:19242 alt_id: CHEBI:41838 alt_id: CHEBI:41875 alt_id: CHEBI:472663 def: "A 2'-deoxycytidine phosphate that has formula C9H14N3O7P." [] synonym: "2'-deoxy-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxycytidine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "2'-deoxycytosine 5'-monophosphate" RELATED [ChEBI:] synonym: "C9H14N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "dCMP" EXACT [KEGG COMPOUND:] synonym: "Deoxycytidine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidylate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidylic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMVOABPESMRCP-GIJVBYFEDU" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1032-65-1 "CAS Registry Number" xref: KEGG COMPOUND:1032-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C00239 "KEGG COMPOUND" xref: PDBeChem:DCM "PDBeChem" is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:37092 ! 2'-deoxycytidine phosphate relationship: is_enantiomer_of CHEBI:41929 ! 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine [Term] id: CHEBI:15919 name: N(6)-(1,2-dicarboxyethyl)-AMP alt_id: CHEBI:12656 alt_id: CHEBI:12657 alt_id: CHEBI:21857 alt_id: CHEBI:7405 synonym: "Adenylosuccinate" RELATED [KEGG COMPOUND:] synonym: "Adenylosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "C14H18N5O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1/f/h18,20,24,26-27H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFBHPPMPBOJXRT-PYFHFPLADJ" RELATED InChIKey [ChEBI:] synonym: "N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-(1,2-dicarboxyethyl)-AMP" RELATED [ChEBI:] synonym: "N6-(1,2-Dicarboxyethyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:19046-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C03794 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: has_functional_parent CHEBI:16027 ! AMP relationship: is_conjugate_acid_of CHEBI:22262 ! adenylosuccinate [Term] id: CHEBI:15920 name: columbamine alt_id: CHEBI:14014 alt_id: CHEBI:23363 alt_id: CHEBI:3827 alt_id: CHEBI:521120 def: "A berberine alkaloid that has formula C20H20NO4." [] synonym: "2-hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium" RELATED [ChEBI:] synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O" RELATED SMILES [ChEBI:] synonym: "Columbamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1/fC20H20NO4/h22H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYFOFDHQVIODOQ-PJOYFHMLCC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3621-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C01795 "KEGG COMPOUND" is_a: CHEBI:22754 ! berberine alkaloid [Term] id: CHEBI:15924 name: 5-oxopent-3-ene-1,2,5-tricarboxylic acid alt_id: CHEBI:12112 alt_id: CHEBI:12155 alt_id: CHEBI:2039 alt_id: CHEBI:20622 def: "A tricarboxylic acid that has formula C8H8O7." [] synonym: "5-Carboxy-2-oxohept-3-enedioate" RELATED [KEGG COMPOUND:] synonym: "5-Oxopent-3-ene-1,2,5-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGVLEMQINVDLH-AIFHGLELDW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(\\C=C\\C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04052 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:15925 name: 2-dehydro-3-deoxy-6-phospho-D-gluconic acid alt_id: CHEBI:1051 alt_id: CHEBI:11543 alt_id: CHEBI:11551 alt_id: CHEBI:12227 alt_id: CHEBI:19522 def: "A ketoaldonic acid phosphate that has formula C6H11O9P." [] synonym: "2-Dehydro-3-deoxy-6-phospho-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-6-phospho-D-gluconate" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-gluconate 6-phosphate" RELATED [ChEBI:] synonym: "2-Keto-3-deoxy-6-phosphogluconate" RELATED [KEGG COMPOUND:] synonym: "2-keto-3-deoxy-6-phosphogluconate" RELATED [ChEBI:] synonym: "3-deoxy-6-O-phosphono-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Deoxy-D-erythro-hex-2-ulosonic acid 6-phosphate" RELATED [ChemIDplus:] synonym: "6-Phospho-2-dehydro-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "6-phospho-2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1/f/h10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPRPPOVAXRCED-ZNODEVPJDR" RELATED InChIKey [ChEBI:] synonym: "Kdpg intermediate" RELATED [ChemIDplus:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:27244-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C04442 "KEGG COMPOUND" is_a: CHEBI:24962 ! ketoaldonic acid phosphate relationship: has_functional_parent CHEBI:27469 ! 2-dehydro-D-gluconic acid [Term] id: CHEBI:15926 name: dolichyl diphosphooligosaccharide alt_id: CHEBI:14198 alt_id: CHEBI:14694 alt_id: CHEBI:23882 alt_id: CHEBI:25678 alt_id: CHEBI:4692 synonym: "C36H63N2O17P2R(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "dolichyl diphosphooligosaccharide" EXACT [UniProt:] synonym: "Dolichyl diphosphooligosaccharide" EXACT [KEGG COMPOUND:] synonym: "dolichyl diphosphooligosaccharides" RELATED [ChEBI:] synonym: "Oligosaccharide-diphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "Oligosaccharide-PP-Dol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04213 "KEGG COMPOUND" is_a: CHEBI:26186 ! polyprenyl phospho oligosaccharide relationship: is_conjugate_acid_of CHEBI:57570 ! dolichyl diphosphooligosaccharide(2-) [Term] id: CHEBI:15927 name: N-ribosylnicotinamide alt_id: CHEBI:12527 alt_id: CHEBI:21786 alt_id: CHEBI:47589 alt_id: CHEBI:499997 alt_id: CHEBI:7337 def: "A pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position." [] synonym: "3-carbamoyl-1-beta-D-ribofuranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1/fC11H15N2O5/h12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLEBZPBDRKPWTD-YJZNUKCIDO" RELATED InChIKey [ChEBI:] synonym: "N-Ribosylnicotinamide" EXACT [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "nicotinamide ribonucleoside" RELATED [ChemIDplus:] synonym: "nicotinamide ribose" RELATED [ChemIDplus:] synonym: "Nicotinamide riboside" RELATED [PDBeChem:] synonym: "nicotinamide-beta-riboside" RELATED [ChemIDplus:] xref: Beilstein:3912857 "Beilstein Registry Number" xref: ChemIDplus:1341-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C03150 "KEGG COMPOUND" xref: PDBeChem:NNR "PDBeChem" is_a: CHEBI:25526 ! N-glycosylnicotinamide is_a: CHEBI:47896 ! pyridine nucleoside [Term] id: CHEBI:15929 name: methyl (-)-jasmonate alt_id: CHEBI:14602 alt_id: CHEBI:25243 alt_id: CHEBI:6879 def: "A jasmonate ester that has formula C13H20O3." [] synonym: "3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester" RELATED [ChEBI:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEWDNTWNSAZUDX-WQMVXFAEBM" RELATED InChIKey [ChEBI:] synonym: "methyl (-)-jasmonate" EXACT [ChEBI:] synonym: "Methyl jasmonate" RELATED [KEGG COMPOUND:] synonym: "methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:1211-29-6 "CAS Registry Number" xref: KEGG COMPOUND:C11512 "KEGG COMPOUND" xref: LIPID MAPS:LMFA02020010 "LIPID MAPS instance" is_a: CHEBI:52464 ! jasmonate ester [Term] id: CHEBI:15930 name: atrazine alt_id: CHEBI:116544 alt_id: CHEBI:13865 alt_id: CHEBI:22672 alt_id: CHEBI:2916 alt_id: CHEBI:49479 def: "A chloro-1,3,5-triazine herbicide that has formula C8H14ClN5." [] synonym: "2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine" RELATED [IUBMB:] synonym: "2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus:] synonym: "2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE" RELATED [PDBeChem:] synonym: "2-ethylamino-4-isopropylamino-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "Atrazine" EXACT [KEGG COMPOUND:] synonym: "C8H14ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXWJVTOOROXGIU-PZWAIHAUCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:612020 "Beilstein Registry Number" xref: ChemIDplus:1912-24-9 "CAS Registry Number" xref: KEGG COMPOUND:1912-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C06551 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1912-24-9 "CAS Registry Number" xref: PDBeChem:ATZ "PDBeChem" xref: UM-BBD:c0002 "UM-BBD compID" is_a: CHEBI:38065 ! chloro-1,3,5-triazine herbicide is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:15931 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose alt_id: CHEBI:11983 alt_id: CHEBI:1824 alt_id: CHEBI:20359 def: "A (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate that has formula C14H21NO14S." [] synonym: "2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate" RELATED [KEGG COMPOUND:] synonym: "C14H21NO14S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1/f/h15,20,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWBRFVRXCBBDEH-JMNHHNPCDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04864 "KEGG COMPOUND" is_a: CHEBI:20361 ! (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate [Term] id: CHEBI:15932 name: apiin alt_id: CHEBI:12250 alt_id: CHEBI:20775 alt_id: CHEBI:2278 def: "A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position." [] synonym: "5,7,4'-trihydroxyflavone 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" RELATED [ChEBI:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone" RELATED [ChemIDplus:] synonym: "7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "7-O-(beta-D-apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" RELATED [UniProt:] synonym: "apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" RELATED [IUBMB:] synonym: "Apiin" EXACT [KEGG COMPOUND:] synonym: "Apioside" RELATED [KEGG COMPOUND:] synonym: "C26H28O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTDLXWMIWOECHG-YRCFQSNFBK" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:26544-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C04858 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:38686 ! dihydroxyflavone relationship: has_functional_parent CHEBI:18388 ! apigenin [Term] id: CHEBI:15933 name: UDP-D-apiose alt_id: CHEBI:13502 alt_id: CHEBI:22132 alt_id: CHEBI:9842 def: "A UDP-sugar that has formula C14H22N2O16P2." [] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12?,14-/m1/s1/f/h15,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=SYVORCSTSYHSPN-NHKZRKBTDY" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "UDP-D-apiose" EXACT [KEGG COMPOUND:] synonym: "UDPapiose" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01623 "KEGG COMPOUND" is_a: CHEBI:17297 ! UDP-sugar [Term] id: CHEBI:15934 name: 5-amino-6-(D-ribitylamino)uracil alt_id: CHEBI:11929 alt_id: CHEBI:1761 alt_id: CHEBI:20283 alt_id: CHEBI:52403 def: "D-Ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil." [] synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-2,6-dioxo-4-ribitylaminopyrimidine" RELATED [ChemIDplus:] synonym: "5-Amino-6-(1-D-ribitylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-amino-6-ribitylamino-2,4-(1H,3H)pyrimidinedione" RELATED [ChemIDplus:] synonym: "5-Amino-6-ribitylaminouracil" RELATED [KEGG COMPOUND:] synonym: "5-arpd" RELATED [ChemIDplus:] synonym: "6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine" RELATED [KEGG COMPOUND:] synonym: "6-(1-D-Ribitylamino)-5-aminouracil" RELATED [KEGG COMPOUND:] synonym: "C9H16N4O6" RELATED FORMULA [ChEBI:] synonym: "C9H16N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKQZIXVJVUPORE-XJPSJUKNDP" RELATED InChIKey [ChEBI:] synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:33063 "Beilstein Registry Number" xref: ChemIDplus:17014-74-3 "CAS Registry Number" xref: CiteXplore:11237620 "PubMed citation" xref: CiteXplore:15723519 "PubMed citation" xref: CiteXplore:9211334 "PubMed citation" xref: KEGG COMPOUND:C04732 "KEGG COMPOUND" is_a: CHEBI:22532 ! aminouracil is_a: CHEBI:38340 ! hydroxypyrimidine relationship: has_functional_parent CHEBI:15963 ! D-ribitol [Term] id: CHEBI:15935 name: N-acetyl-D-glucosaminylphosphatidylinositol alt_id: CHEBI:12572 alt_id: CHEBI:21537 alt_id: CHEBI:7139 synonym: "C19H30NO18PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminylphosphatidylinositol" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-D-glucosaminylphosphatidylinositols" RELATED [ChEBI:] xref: KEGG COMPOUND:C01288 "KEGG COMPOUND" is_a: CHEBI:52572 ! acylglucosaminylphosphatidylinositol [Term] id: CHEBI:15936 name: aldehydo-D-xylose alt_id: CHEBI:13033 alt_id: CHEBI:21118 alt_id: CHEBI:4265 def: "A xylose that has formula C5H10O5." [] synonym: "(+)-Xylose" RELATED [ChemIDplus:] synonym: "(D)-Xylose" RELATED [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Xyl" RELATED [JCBN:] synonym: "D-xylo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-VPENINKCBR" RELATED InChIKey [ChEBI:] synonym: "Wood sugar" RELATED [KEGG COMPOUND:] xref: Beilstein:1562108 "Beilstein Registry Number" xref: Gmelin:486611 "Gmelin Registry Number" xref: KEGG COMPOUND:58-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C00181 "KEGG COMPOUND" is_a: CHEBI:18222 ! xylose [Term] id: CHEBI:15937 name: trans-5-O-(4-coumaroyl)-D-quinic acid alt_id: CHEBI:10716 alt_id: CHEBI:12866 alt_id: CHEBI:147161 alt_id: CHEBI:27063 alt_id: CHEBI:32351 synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRSEYFENKXDIS-YKRSLBJMDA" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-Coumaroyl quinic acid" RELATED [KEGG COMPOUND:] synonym: "trans-5-O-(4-Coumaroyl)-D-quinate" RELATED [KEGG COMPOUND:] synonym: "trans-5-O-(4-coumaroyl)-D-quinate" RELATED [ChEBI:] xref: KEGG COMPOUND:C12208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17521 ! (-)-quinic acid [Term] id: CHEBI:15938 name: pregnan-21-ol alt_id: CHEBI:14880 alt_id: CHEBI:26231 alt_id: CHEBI:8385 def: "A 21-hydroxy steroid that has formula C21H36O." [] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C21H36O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBMUNIJZUYVPCQ-XFNFOBRPBI" RELATED InChIKey [ChEBI:] synonym: "pregnan-21-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregnan-21-ol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00892 "KEGG COMPOUND" is_a: CHEBI:35344 ! 21-hydroxy steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:15939 name: glycyrrhizinic acid alt_id: CHEBI:24418 alt_id: CHEBI:449663 alt_id: CHEBI:5508 def: "A diarsanetriide that has formula C42H62O16." [] synonym: "(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C42H62O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "glycyrrhizic acid" RELATED [UniProt:] synonym: "Glycyrrhizic acid" RELATED [KEGG COMPOUND:] synonym: "Glycyrrhizin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/f/h49,51,53H" RELATED InChI [ChEBI:] synonym: "InChIKey=LPLVUJXQOOQHMX-IPPQKJMLDY" RELATED InChIKey [ChEBI:] xref: Beilstein:77922 "Beilstein Registry Number" xref: ChemIDplus:1405-86-3 "CAS Registry Number" xref: KEGG COMPOUND:1405-86-3 "CAS Registry Number" xref: KEGG COMPOUND:C02284 "KEGG COMPOUND" is_a: CHEBI:24302 ! glucosiduronic acid is_a: CHEBI:27093 ! tricarboxylic acid is_a: CHEBI:35872 ! diarsanetriide relationship: is_conjugate_acid_of CHEBI:29807 ! glycyrrhizinate(3-) [Term] id: CHEBI:15940 name: nicotinic acid alt_id: CHEBI:116656 alt_id: CHEBI:25538 alt_id: CHEBI:44319 alt_id: CHEBI:7559 def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." [] synonym: "3-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-Pyridinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "acide nicotinique" RELATED INN [WHO MedNet:] synonym: "acido nicotinico" RELATED INN [WHO MedNet:] synonym: "acidum nicotinicum" RELATED INN [WHO MedNet:] synonym: "anti-pellagra vitamin" RELATED [NIST Chemistry WebBook:] synonym: "beta-pyridinecarboxylic acid" RELATED [ChEBI:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PVNIIMVLHYAWGP-FZOZFQFYCF" RELATED InChIKey [ChEBI:] synonym: "m-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Niacin" RELATED [KEGG COMPOUND:] synonym: "nicotinic acid" RELATED INN [WHO MedNet:] synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "NICOTINIC ACID" EXACT [PDBeChem:] synonym: "Nicotinic acid" EXACT [KEGG COMPOUND:] synonym: "Nikotinsaeure" RELATED [ChEBI:] synonym: "OC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "P.P. factor" RELATED [NIST Chemistry WebBook:] synonym: "pellagra preventive factor" RELATED [NIST Chemistry WebBook:] synonym: "PP factor" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-beta-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B3" RELATED [ChEBI:] xref: Beilstein:109591 "Beilstein Registry Number" xref: ChemIDplus:59-67-6 "CAS Registry Number" xref: DrugBank:DB00627 "DrugBank" xref: Gmelin:3340 "Gmelin Registry Number" xref: KEGG COMPOUND:59-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C00253 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-67-6 "CAS Registry Number" xref: PDBeChem:NIO "PDBeChem" is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:26420 ! pyridinemonocarboxylic acid relationship: is_conjugate_acid_of CHEBI:32544 ! nicotinate [Term] id: CHEBI:15941 name: 2,3-dihydroxy-2,3-dihydrobenzoic acid alt_id: CHEBI:11420 alt_id: CHEBI:11423 alt_id: CHEBI:19311 alt_id: CHEBI:877 def: "A cyclohexadienecarboxylic acid that has formula C7H8O4." [] synonym: "2,3-Dihydro-2,3-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxy-2,3-dihydrobenzoate" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-KZFATGLACY" RELATED InChIKey [ChEBI:] synonym: "OC1C=CC=C(C1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04171 "KEGG COMPOUND" is_a: CHEBI:23468 ! cyclohexadienecarboxylic acid [Term] id: CHEBI:15942 name: 2-aminobenzenesulfonate alt_id: CHEBI:11520 alt_id: CHEBI:19466 def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "2-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMCHBSMFKQYNKA-ZPDBYNKACJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3906548 "Beilstein Registry Number" xref: ChEBI:c0245 "UM-BBD compID" xref: ChEBI:C06333 "KEGG COMPOUND" xref: Gmelin:329530 "Gmelin Registry Number" is_a: CHEBI:22493 ! aminobenzenesulfonate relationship: is_conjugate_base_of CHEBI:1015 ! 2-aminobenzenesulfonic acid [Term] id: CHEBI:15943 name: poly(glycerol phosphate) alt_id: CHEBI:11109 alt_id: CHEBI:14848 alt_id: CHEBI:26170 alt_id: CHEBI:284 def: "A homopolymer molecule consisting of repeating glycerol-1-phosphate units." [] synonym: "(C6H14O11P2)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "(Glycerophosphate)n" RELATED [KEGG COMPOUND:] synonym: "(Glycerophosphate)n+1" RELATED [KEGG COMPOUND:] synonym: "alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly[oxy(2-hydroxypropane-1,3-diyl)oxy(hydroxyphosphoryl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H16O11P2/c7-1-5(8)2-16-19(13,14)17-4-6(9)3-15-18(10,11)12/h5-9H,1-4H2,(H,13,14)(H2,10,11,12)/f/h10-11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLQOWHPTBTMKS-OXWFUWDKCG" RELATED InChIKey [ChEBI:] synonym: "Poly(glycerol phosphate)" EXACT [KEGG COMPOUND:] synonym: "poly(glycerol phosphate)s" RELATED [ChEBI:] synonym: "Poly(grop)" RELATED [ChemIDplus:] synonym: "Polyglycerolphosphate" RELATED [ChemIDplus:] xref: ChemIDplus:52007-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C02768 "KEGG COMPOUND" is_a: CHEBI:26707 ! glycerol phosphate is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:15944 name: 6-O-methylnorlaudanosoline alt_id: CHEBI:12198 alt_id: CHEBI:2223 alt_id: CHEBI:363702 synonym: "4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-Methylnorlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCNC(Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMGJTZOFARRHB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:3625035 "Beilstein Registry Number" xref: ChemIDplus:64710-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C05203 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28770 ! norlaudanosoline [Term] id: CHEBI:15945 name: D-galactono-1,5-lactone alt_id: CHEBI:12933 alt_id: CHEBI:20950 alt_id: CHEBI:39544 alt_id: CHEBI:4134 def: "A galactonolactone that has formula C6H10O6." [] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-galactonic acid delta-lactone" RELATED [JCBN:] synonym: "D-galactono-1,5-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "D-Galactono-8-lactone" RELATED [KEGG COMPOUND:] synonym: "D-Galactonolactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOQVHQSTUBQQK-MGCNEYSABJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02669 "KEGG COMPOUND" is_a: CHEBI:24150 ! galactonolactone relationship: has_functional_parent CHEBI:16534 ! D-galactonic acid [Term] id: CHEBI:15946 name: D-fructose 6-phosphate alt_id: CHEBI:12926 alt_id: CHEBI:20935 alt_id: CHEBI:4124 def: "A ketohexose monophosphate that has formula C6H13O9P." [] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-fructose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fructose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-fructose 6-phosphates" RELATED [ChEBI:] synonym: "D-Fructose 6-phosphoric acid" RELATED [KEGG COMPOUND:] synonym: "Fructose-6-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-FLKUXRHSDZ" RELATED InChIKey [ChEBI:] synonym: "Neuberg ester" RELATED [KEGG COMPOUND:] xref: ChemIDplus:643-13-0 "CAS Registry Number" xref: KEGG COMPOUND:643-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C00085 "KEGG COMPOUND" is_a: CHEBI:24971 ! ketohexose monophosphate relationship: has_functional_parent CHEBI:15824 ! D-fructose [Term] id: CHEBI:15947 name: N-acetyl-beta-D-glucosaminylamine alt_id: CHEBI:12448 alt_id: CHEBI:21594 alt_id: CHEBI:7182 def: "A glucosaminylamine that has formula C8H16N2O5." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCGXOCXFFNKASF-XXWFYTGCDI" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-beta-D-glucosaminylamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01239 "KEGG COMPOUND" is_a: CHEBI:24273 ! glucosaminylamine [Term] id: CHEBI:15948 name: lycopene alt_id: CHEBI:14541 alt_id: CHEBI:26367 alt_id: CHEBI:43789 alt_id: CHEBI:602735 alt_id: CHEBI:6596 def: "An acyclic carotene that has formula C40H56." [] synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" RELATED [ChEBI:] synonym: "all-trans-lycopene" RELATED [ChemIDplus:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=OAIJSZIZWZSQBC-GYZMGTAEBZ" RELATED InChIKey [ChEBI:] synonym: "LYCOPENE" EXACT [PDBeChem:] synonym: "Lycopene" EXACT [KEGG COMPOUND:] synonym: "psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1730097 "Beilstein Registry Number" xref: ChemIDplus:502-65-8 "CAS Registry Number" xref: COMe:MOL000048 "COMe" xref: KEGG COMPOUND:502-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C05432 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070257 "LIPID MAPS instance" xref: PDBeChem:LYC "PDBeChem" is_a: CHEBI:35162 ! acyclic carotene [Term] id: CHEBI:15949 name: diphthamide alt_id: CHEBI:14181 alt_id: CHEBI:23840 alt_id: CHEBI:4643 def: "A histidine derivative that has formula C13H24N5O3." [] synonym: "(2R)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-Carboxyamido-3-(trimethylammonio)propyl)histidine" RELATED [ChemIDplus:] synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine" RELATED [ChEBI:] synonym: "C13H24N5O3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "Diphthamide" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1/fC13H24N5O3/h16,20H,15H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOOBQHKMWYGHCE-IDFSYJPUDQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75645-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C01803 "KEGG COMPOUND" is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:15950 name: (S)-coclaurine alt_id: CHEBI:11062 alt_id: CHEBI:416 alt_id: CHEBI:546094 def: "A coclaurine that has formula C17H19NO3." [] synonym: "(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(S)-Coclaurine" EXACT [KEGG COMPOUND:] synonym: "1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "Coclaurine" RELATED [ChemIDplus:] synonym: "InChI=1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-HNNXBMFYBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4298111 "Beilstein Registry Number" xref: ChemIDplus:486-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C06161 "KEGG COMPOUND" is_a: CHEBI:23347 ! coclaurine relationship: is_enantiomer_of CHEBI:27482 ! (R)-coclaurine [Term] id: CHEBI:15951 name: 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one alt_id: CHEBI:11850 alt_id: CHEBI:123080 alt_id: CHEBI:1583 alt_id: CHEBI:20111 def: "A butanone that has formula C11H14O4." [] synonym: "3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT [KEGG COMPOUND:] synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)c1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VSDWHZGJGWMIRN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07350 "KEGG COMPOUND" is_a: CHEBI:22951 ! butanone [Term] id: CHEBI:15952 name: dTDP-4-amino-4,6-dideoxy-D-glucose alt_id: CHEBI:10508 alt_id: CHEBI:14079 alt_id: CHEBI:23540 synonym: "C16H27N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:] synonym: "dTDP-4-amino-4,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1/f/h18,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIVJXHWSIFBBCY-HSXIYPPKDN" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(4-amino-4,6-dideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04268 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 ! dTDP-D-glucose [Term] id: CHEBI:15953 name: 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid alt_id: CHEBI:12221 alt_id: CHEBI:20734 alt_id: CHEBI:2203 def: "A cyclohexadienecarboxylic acid that has formula C7H5NO3." [] synonym: "6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Imino-5-oxocyclohexa-1,3-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQEPLNUEGNSUTM-KZFATGLACX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1=CC=CC(=O)C1=N" RELATED SMILES [ChEBI:] xref: Beilstein:4740780 "Beilstein Registry Number" xref: KEGG COMPOUND:C04584 "KEGG COMPOUND" is_a: CHEBI:23468 ! cyclohexadienecarboxylic acid [Term] id: CHEBI:15954 name: aldehydo-D-glucose 6-phosphate alt_id: CHEBI:12968 alt_id: CHEBI:21002 def: "A D-glucose 6-phosphate that has formula C6H13O9P." [] synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-AMXJKQDCDV" RELATED InChIKey [ChEBI:] xref: Beilstein:1728867 "Beilstein Registry Number" is_a: CHEBI:14314 ! D-glucose 6-phosphate [Term] id: CHEBI:15955 name: discadenine alt_id: CHEBI:14183 alt_id: CHEBI:23845 alt_id: CHEBI:4655 def: "A 6-isopentenylaminopurine that has formula C14H20N6O2." [] synonym: "(2S)-2-amino-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-amino-3-carboxypropyl)-N6-(delta2)-isopentenyladenine" RELATED [ChEBI:] synonym: "alpha-amino-6-((3-methyl-2-butenyl)amino)-3H-purine-3-butanoic acid" RELATED [ChEBI:] synonym: "C14H20N6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12" RELATED SMILES [ChEBI:] synonym: "Discadenine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=KGVAAXZLUAKZEO-OBPNUFQKDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:69832-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C01804 "KEGG COMPOUND" is_a: CHEBI:38643 ! 6-isopentenylaminopurine relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:15956 name: biotin alt_id: CHEBI:13905 alt_id: CHEBI:165798 alt_id: CHEBI:22882 alt_id: CHEBI:22884 alt_id: CHEBI:3108 alt_id: CHEBI:41236 def: "A member of the biotins that has formula C10H16N2O3S." [] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "BIOTIN" EXACT [PDBeChem:] synonym: "Biotin" EXACT [KEGG COMPOUND:] synonym: "biotina" RELATED INN [ChemIDplus:] synonym: "biotine" RELATED INN [ChemIDplus:] synonym: "biotinum" RELATED INN [ChemIDplus:] synonym: "C10H16N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Coenzyme R" RELATED [KEGG COMPOUND:] synonym: "D-(+)-biotin" RELATED [NIST Chemistry WebBook:] synonym: "D-Biotin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBJHBAHKTGYVGT-JRUXAZBRDC" RELATED InChIKey [ChEBI:] synonym: "vitamin B7" RELATED [NIST Chemistry WebBook:] synonym: "Vitamin H" RELATED [KEGG COMPOUND:] xref: Beilstein:86838 "Beilstein Registry Number" xref: ChemIDplus:58-85-5 "CAS Registry Number" xref: COMe:MOL000144 "COMe" xref: Gmelin:1918703 "Gmelin Registry Number" xref: KEGG COMPOUND:58-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C00120 "KEGG COMPOUND" xref: NIST Chemistry WebBook:58-85-5 "CAS Registry Number" xref: PDBeChem:BTN "PDBeChem" is_a: CHEBI:51570 ! biotins relationship: has_role CHEBI:26348 ! prosthetic group relationship: has_role CHEBI:27314 ! water-soluble vitamin [Term] id: CHEBI:15957 name: stipitatic acid alt_id: CHEBI:15116 alt_id: CHEBI:26777 alt_id: CHEBI:9272 def: "A monocarboxylic acid that has formula C8H6O5." [] synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ANEBWDNUQVPSJT-QIQUEDJNCQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(O)cc(=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Stipitatate" RELATED [KEGG COMPOUND:] synonym: "stipitatic acid" EXACT [UniProt:] xref: Beilstein:2723909 "Beilstein Registry Number" xref: ChemIDplus:4440-39-5 "CAS Registry Number" xref: KEGG COMPOUND:4440-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C01853 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_parent_hydride CHEBI:37519 ! cyclohepta-1,3,5-triene [Term] id: CHEBI:15958 name: phosphatidyl-N-methylethanolamine alt_id: CHEBI:14799 alt_id: CHEBI:14800 alt_id: CHEBI:26027 alt_id: CHEBI:8126 def: "A phosphatidylethanolamine in which the amino group is methylated." [] synonym: "C8H14NO8PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "Phosphatidyl-N-methylethanolamine" EXACT [KEGG COMPOUND:] synonym: "phosphatidyl-N-methylethanolamines" RELATED [ChEBI:] xref: KEGG COMPOUND:C01241 "KEGG COMPOUND" is_a: CHEBI:16038 ! phosphatidylethanolamine relationship: is_tautomer_of CHEBI:57588 ! phosphatidyl-N-methylethanolamine zwitterion [Term] id: CHEBI:15960 name: O-acetylcarnitine alt_id: CHEBI:12711 alt_id: CHEBI:21936 alt_id: CHEBI:7669 def: "A O-acylcarnitine that has formula C9H18NO4." [] synonym: "(2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/fC9H18NO4/h12H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDHQFKQIGNGIED-LNVSFNBDDR" RELATED InChIKey [ChEBI:] synonym: "O-Acetyl-L-carnitine" RELATED [KEGG COMPOUND:] synonym: "O-Acetylcarnitine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02571 "KEGG COMPOUND" is_a: CHEBI:17387 ! O-acylcarnitine [Term] id: CHEBI:15961 name: O-phospho-L-homoserine alt_id: CHEBI:12693 alt_id: CHEBI:12717 alt_id: CHEBI:21965 alt_id: CHEBI:7691 def: "A O-phosphorylhomoserine that has formula C4H10NO6P." [] synonym: "(2S)-2-amino-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Homoserine phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1/f/h6,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXDNYOANAXWZHG-FGTACZGFDY" RELATED InChIKey [ChEBI:] synonym: "L-Homoserine, dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "N[C@@H](CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-Phospho-L-homoserine" EXACT [KEGG COMPOUND:] synonym: "O-phospho-L-homoserine" EXACT [ChEBI:] synonym: "O-Phosphohomoserine" RELATED [ChemIDplus:] xref: ChemIDplus:4210-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C01102 "KEGG COMPOUND" is_a: CHEBI:21969 ! O-phosphorylhomoserine [Term] id: CHEBI:15963 name: D-ribitol alt_id: CHEBI:15043 alt_id: CHEBI:21074 alt_id: CHEBI:26552 alt_id: CHEBI:27854 alt_id: CHEBI:4230 alt_id: CHEBI:8841 def: "A ribitol compound having meso-configuration." [] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "Adonitol" RELATED [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Adonitol" RELATED [KEGG COMPOUND:] synonym: "D-Ribitol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBKCHPVOIAQTA-ZXFHETKHBG" RELATED InChIKey [ChEBI:] synonym: "meso-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribitol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:1720524 "Beilstein Registry Number" xref: ChemIDplus:488-81-3 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:82894 "Gmelin Registry Number" xref: KEGG COMPOUND:488-81-3 "CAS Registry Number" xref: KEGG COMPOUND:C00474 "KEGG COMPOUND" xref: NIST Chemistry WebBook:488-81-3 "CAS Registry Number" is_a: CHEBI:48505 ! ribitol [Term] id: CHEBI:15964 name: cyclohexylsulfamic acid alt_id: CHEBI:14055 alt_id: CHEBI:23486 alt_id: CHEBI:4018 def: "A sulfamic acid that has formula C6H13NO3S." [] synonym: "C6H13NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyclohexylamide sulfate" RELATED [KEGG COMPOUND:] synonym: "Cyclohexylsulfamate" RELATED [KEGG COMPOUND:] synonym: "cyclohexylsulfamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexylsulfamic acid" EXACT [UniProt:] synonym: "Cyclohexylsulfamic acid" EXACT [KEGG COMPOUND:] synonym: "Cylamic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCAJEUSONLESMK-FZOZFQFYCY" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] xref: ChEBI:c0689 "UM-BBD compID" xref: ChemIDplus:100-88-9 "CAS Registry Number" xref: KEGG COMPOUND:100-88-9 "CAS Registry Number" xref: KEGG COMPOUND:C02824 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-88-9 "CAS Registry Number" is_a: CHEBI:35719 ! sulfamic acids relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:15965 name: D-hexose phosphate alt_id: CHEBI:12992 alt_id: CHEBI:4196 def: "Any mono-phosphorylated D-hexose having a chain of six carbon atoms in the molecule." [] synonym: "D-Hexose phosphate" EXACT [KEGG COMPOUND:] synonym: "D-hexose phosphate" EXACT [UniProt:] xref: KEGG COMPOUND:C02672 "KEGG COMPOUND" is_a: CHEBI:47878 ! hexose phosphate [Term] id: CHEBI:15966 name: D-glutamic acid alt_id: CHEBI:21023 alt_id: CHEBI:4183 def: "A glutamic acid that has formula C5H9NO4." [] synonym: "(2R)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-aminopentanedioic acid" RELATED [ChEBI:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2-Aminoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glutamic acid" EXACT [KEGG COMPOUND:] synonym: "D-Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "D-Glutaminsaeure" RELATED [ChEBI:] synonym: "glutamic acid D-form" RELATED [ChemIDplus:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-VCKMXKKJDF" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723800 "Beilstein Registry Number" xref: ChemIDplus:6893-26-1 "CAS Registry Number" xref: Gmelin:201189 "Gmelin Registry Number" xref: KEGG COMPOUND:6893-26-1 "CAS Registry Number" xref: KEGG COMPOUND:C00217 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6893-26-1 "CAS Registry Number" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:18237 ! glutamic acid relationship: is_conjugate_acid_of CHEBI:29986 ! D-glutamate(1-) relationship: is_enantiomer_of CHEBI:16015 ! L-glutamic acid [Term] id: CHEBI:15967 name: thioredoxin dithiol alt_id: CHEBI:15239 alt_id: CHEBI:9565 synonym: "C6H9NO2S2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Reduced thioredoxin" RELATED [KEGG COMPOUND:] synonym: "Thioredoxin" RELATED [KEGG COMPOUND:] synonym: "thioredoxin" RELATED [UniProt:] xref: KEGG COMPOUND:52500-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C00342 "KEGG COMPOUND" is_a: CHEBI:15033 ! thioredoxin is_a: CHEBI:17999 ! protein dithiol [Term] id: CHEBI:15968 name: 3-guanidinopropanoic acid alt_id: CHEBI:11797 alt_id: CHEBI:1507 alt_id: CHEBI:20026 synonym: "3-carbamimidamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Guanidinopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-guanidinopropanoic acid" EXACT [UniProt:] synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h5,7-8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KMXXSJLYVJEBHI-WXQAPKLBCB" RELATED InChIKey [ChEBI:] synonym: "N-[amino(imino)methyl]-beta-alanine" RELATED [ChEBI:] synonym: "NC(=N)NCCC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03065 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:15970 name: O-carbamoyl-L-serine alt_id: CHEBI:12689 alt_id: CHEBI:21950 alt_id: CHEBI:7677 def: "A serine derivative that has formula C4H8N2O4." [] synonym: "(2S)-2-amino-3-(carbamoyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1/f/h7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYFVWSDZEBSNKM-SKKHDIOXDP" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](COC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-carbamoyl-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Carbamoyl-L-serine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:2105-23-9 "CAS Registry Number" xref: KEGG COMPOUND:C03015 "KEGG COMPOUND" is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:15971 name: L-histidine alt_id: CHEBI:119883 alt_id: CHEBI:13117 alt_id: CHEBI:21324 alt_id: CHEBI:43048 alt_id: CHEBI:43114 alt_id: CHEBI:43190 alt_id: CHEBI:43239 alt_id: CHEBI:6240 def: "The L-enantiomer of the amino acid histidine." [] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-amino-1H-Imidazole-4-propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "HISTIDINE" RELATED [PDBeChem:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-QLMCEAFFDW" RELATED InChIKey [ChEBI:] synonym: "L-(-)-histidine" RELATED [NIST Chemistry WebBook:] synonym: "L-Histidin" RELATED [ChEBI:] synonym: "L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Histidine" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:84088 "Beilstein Registry Number" xref: ChemIDplus:71-00-1 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: Gmelin:83042 "Gmelin Registry Number" xref: KEGG COMPOUND:71-00-1 "CAS Registry Number" xref: KEGG COMPOUND:C00135 "KEGG COMPOUND" xref: NIST Chemistry WebBook:71-00-1 "CAS Registry Number" xref: PDBeChem:HIS "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:27570 ! histidine relationship: is_conjugate_acid_of CHEBI:32510 ! L-histidinate(1-) relationship: is_conjugate_base_of CHEBI:32513 ! L-histidinium(1+) relationship: is_enantiomer_of CHEBI:27947 ! D-histidine [Term] id: CHEBI:15972 name: dTDP-4-amino-4,6-dideoxy-D-galactose alt_id: CHEBI:10507 alt_id: CHEBI:14078 alt_id: CHEBI:23539 synonym: "C16H27N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N" RELATED SMILES [ChEBI:] synonym: "dTDP-4-amino-4,6-dideoxy-D-galactose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1/f/h18,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIVJXHWSIFBBCY-MHDSDLHKDG" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(4-amino-4,6-dideoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04346 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15848 ! dTDP-galactose [Term] id: CHEBI:15975 name: 1D-5-O-methyl-myo-inositol alt_id: CHEBI:12096 alt_id: CHEBI:20535 alt_id: CHEBI:2107 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-5-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-5-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "5-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-GWJPIIGYBP" RELATED InChIKey [ChEBI:] synonym: "Sequoyitol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:523-92-2 "CAS Registry Number" xref: KEGG COMPOUND:C03365 "KEGG COMPOUND" is_a: CHEBI:25270 ! methyl myo-inositols [Term] id: CHEBI:15976 name: 3-indoleglycolaldehyde alt_id: CHEBI:11842 alt_id: CHEBI:1560 alt_id: CHEBI:20087 def: "A glycolaldehyde that has formula C10H9NO2." [] synonym: "3-Indoleglycolaldehyde" EXACT [KEGG COMPOUND:] synonym: "3-indolylglycolaldehyde" RELATED [ChEBI:] synonym: "[H]C(=O)C(O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxy(1H-indol-3-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZDNWMDLGQXML-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03230 "KEGG COMPOUND" is_a: CHEBI:24387 ! glycolaldehydes [Term] id: CHEBI:15977 name: cyclohex-2-enone alt_id: CHEBI:14047 alt_id: CHEBI:23463 alt_id: CHEBI:4007 def: "A cyclohexenone that has formula C6H8O." [] synonym: "1-cyclohexen-3-one" RELATED [NIST Chemistry WebBook:] synonym: "2-cyclohexen-1-one" RELATED [ChEBI:] synonym: "2-Cyclohexen-1-one" RELATED [KEGG COMPOUND:] synonym: "2-cyclohexenone" RELATED [NIST Chemistry WebBook:] synonym: "3-oxocyclohexene" RELATED [ChemIDplus:] synonym: "C6H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohex-2-enone" EXACT [KEGG COMPOUND:] synonym: "cyclohexen-3-one" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FWFSEYBSWVRWGL-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCC=C1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1280477 "Beilstein Registry Number" xref: ChemIDplus:930-68-7 "CAS Registry Number" xref: Gmelin:2792 "Gmelin Registry Number" xref: KEGG COMPOUND:930-68-7 "CAS Registry Number" xref: KEGG COMPOUND:C02395 "KEGG COMPOUND" xref: NIST Chemistry WebBook:930-68-7 "CAS Registry Number" is_a: CHEBI:48951 ! cyclohexenone [Term] id: CHEBI:15978 name: sn-glycerol 3-phosphate alt_id: CHEBI:10648 alt_id: CHEBI:12843 alt_id: CHEBI:12848 alt_id: CHEBI:26705 alt_id: CHEBI:42793 def: "A glycerol 1-phosphate that has formula C3H9O6P." [] synonym: "(2R)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(glycerol 1-phosphate)" RELATED [CBN:] synonym: "Glycerol-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Glycerophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-CIMYYVHPDS" RELATED InChIKey [ChEBI:] synonym: "L-(glycerol 3-phosphate)" RELATED [CBN:] synonym: "OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "sn-glycerol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-Glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "SN-GLYCEROL-3-PHOSPHATE" RELATED [PDBeChem:] synonym: "sn-Gro-1-P" RELATED [KEGG COMPOUND:] xref: Beilstein:1723975 "Beilstein Registry Number" xref: KEGG COMPOUND:C00093 "KEGG COMPOUND" xref: PDBeChem:G3P "PDBeChem" is_a: CHEBI:14336 ! glycerol 1-phosphate is_a: CHEBI:26706 ! sn-glycerol 3-phosphates relationship: has_functional_parent CHEBI:17754 ! glycerol relationship: is_enantiomer_of CHEBI:16221 ! sn-glycerol 1-phosphate [Term] id: CHEBI:15979 name: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:12604 alt_id: CHEBI:21748 alt_id: CHEBI:7304 alt_id: CHEBI:7305 def: "A benzyltetrahydroisoquinoline that has formula C17H19N." [] synonym: "1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCc2ccccc2C1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRKVLLLTIHDEF-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "N-methyl-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [ChEBI:] xref: Beilstein:178433 "Beilstein Registry Number" xref: Beilstein:84966 "Beilstein Registry Number" xref: KEGG COMPOUND:C05314 "KEGG COMPOUND" is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline [Term] id: CHEBI:15980 name: (R)-pantoate alt_id: CHEBI:11006 alt_id: CHEBI:18695 alt_id: CHEBI:18696 alt_id: CHEBI:350 alt_id: CHEBI:44662 def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." [] synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Pantoate" EXACT [KEGG COMPOUND:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1/fC6H11O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTOIIPJYVQJATP-UVYZTUIXDH" RELATED InChIKey [ChEBI:] synonym: "PANTOATE" RELATED [PDBeChem:] xref: KEGG COMPOUND:C00522 "KEGG COMPOUND" xref: PDBeChem:PAF "PDBeChem" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18697 ! (R)-pantoic acid [Term] id: CHEBI:15981 name: [heparan sulfate]-glucosamine 3-sulfate alt_id: CHEBI:10157 alt_id: CHEBI:13557 is_a: CHEBI:24495 ! heparan alpha-D-glucosaminide is_a: CHEBI:35721 ! heparan sulfates [Term] id: CHEBI:15982 name: cob(I)alamin alt_id: CHEBI:14004 alt_id: CHEBI:23328 alt_id: CHEBI:3784 def: "A cobalamin that has formula C62H89CoN13O14P." [] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](c5cc(C)c(C)cc45)[Co]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C62H89CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "cob(I)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "Cob(I)alamin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H89N13O14P.Co/h69,85H,63-68H2;/q-1;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:] synonym: "InChIKey=OMAOKVYASDIYQG-FCKITIPQDN" RELATED InChIKey [ChEBI:] synonym: "vitamin B-12s" RELATED [CBN:] synonym: "Vitamin B12s" RELATED [KEGG COMPOUND:] xref: COMe:MOL000034 "COMe" xref: Gmelin:887721 "Gmelin Registry Number" xref: KEGG COMPOUND:18534-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C00853 "KEGG COMPOUND" is_a: CHEBI:30411 ! cobalamin [Term] id: CHEBI:15983 name: ferrocytochrome alt_id: CHEBI:14248 alt_id: CHEBI:5033 def: "Any cytochrome containing a ferroheme." [] synonym: "ferrocytochrome" EXACT [UniProt:] synonym: "Ferrocytochrome" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00924 "KEGG COMPOUND" is_a: CHEBI:4056 ! cytochrome relationship: has_part CHEBI:38573 ! ferroheme [Term] id: CHEBI:15984 name: N-(4-nitrophenyl)-3-oxovalidamine alt_id: CHEBI:12036 alt_id: CHEBI:1916 alt_id: CHEBI:20459 def: "An alkylamine that has formula C13H16N2O6." [] synonym: "(2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-[(4-nitrophenyl)amino]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitrophenyl-3-ketovalidamine" RELATED [KEGG COMPOUND:] synonym: "C13H16N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYWZXKMMEIJNKK-IGCXTIMSBX" RELATED InChIKey [ChEBI:] synonym: "N-(4-Nitrophenyl)-3-ketovalidamine" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "p-Nitrophenyl-3-ketovalidamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03995 "KEGG COMPOUND" is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:15986 name: polynucleotide alt_id: CHEBI:13672 alt_id: CHEBI:14859 alt_id: CHEBI:8312 synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Polynucleotide" EXACT [KEGG COMPOUND:] synonym: "polynucleotides" RELATED [ChEBI:] xref: KEGG COMPOUND:C00419 "KEGG COMPOUND" is_a: CHEBI:33695 ! information biomacromolecule is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:15987 name: trithionate(2-) alt_id: CHEBI:11095 alt_id: CHEBI:15267 alt_id: CHEBI:27152 alt_id: CHEBI:9749 def: "A sulfur oxide that has formula O6S3." [] synonym: "(O(3)S.S.SO(3))(2-)" RELATED [UniProt:] synonym: "(O3S.S.SO3)2-" RELATED [KEGG COMPOUND:] synonym: "2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[O3SSSO3](2-)" RELATED [IUPAC:] synonym: "[S3O6](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRURGYOKPVLRHQ-LQOYLPRPCD" RELATED InChIKey [ChEBI:] synonym: "O6S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Trithionat" RELATED [ChEBI:] synonym: "trithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trithionate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:15579-17-6 "CAS Registry Number" xref: Gmelin:142337 "Gmelin Registry Number" xref: KEGG COMPOUND:C01861 "KEGG COMPOUND" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:33483 ! trithionate(1-) [Term] id: CHEBI:15989 name: L-methionine S-oxide residue alt_id: CHEBI:14938 alt_id: CHEBI:8536 synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "C6H10N2O3SR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-methionine S-oxide residue" EXACT [UniProt:] synonym: "Protein L-methionine S-oxide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03895 "KEGG COMPOUND" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:17016 ! L-methionine S-oxide [Term] id: CHEBI:15991 name: ferricytochrome c alt_id: CHEBI:14240 alt_id: CHEBI:14245 alt_id: CHEBI:5026 synonym: "Ferricytochrome c" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00125 "KEGG COMPOUND" is_a: CHEBI:18070 ! cytochrome c [Term] id: CHEBI:15992 name: 1-hydroxy-2-naphthoate alt_id: CHEBI:11261 alt_id: CHEBI:19049 alt_id: CHEBI:309397 def: "A hydroxy monocarboxylic acid anion that has formula C11H7O3." [] synonym: "1-hydroxy-2-naphthoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2-naphthoate(1-)" RELATED [ChEBI:] synonym: "C11H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1/fC11H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJJCQDRGABAVBB-QMMHSWTOCJ" RELATED InChIKey [ChEBI:] synonym: "Oc1c(ccc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3906464 "Beilstein Registry Number" xref: ChEBI:C03203 "KEGG COMPOUND" xref: ChEBI:c0438 "UM-BBD compID" xref: Gmelin:332420 "Gmelin Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:36107 ! 2-naphthoate relationship: is_conjugate_base_of CHEBI:36108 ! 1-hydroxy-2-naphthoic acid [Term] id: CHEBI:15993 name: N-acyl-D-glucosamine 6-phosphate alt_id: CHEBI:12477 alt_id: CHEBI:21636 alt_id: CHEBI:7227 synonym: "C7H13NO9PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acyl-D-glucosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-acyl-D-glucosamine 6-phosphates" RELATED [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04136 "KEGG COMPOUND" is_a: CHEBI:21637 ! N-acyl-D-glucosamine phosphate [Term] id: CHEBI:15994 name: 5alpha-androstane-3,17-dione alt_id: CHEBI:12168 alt_id: CHEBI:20639 alt_id: CHEBI:2137 alt_id: CHEBI:40140 def: "An androstane-3,17-dione that has formula C19H28O2." [] synonym: "5alpha-Androstane-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "5alpha-androstane-3,17-dione" EXACT [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "Androstanedione" RELATED [KEGG COMPOUND:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAJWOBJTTGJROA-WZNAKSSCBY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:846-46-8 "CAS Registry Number" xref: KEGG COMPOUND:C00674 "KEGG COMPOUND" is_a: CHEBI:22542 ! androstane-3,17-dione [Term] id: CHEBI:15996 name: GTP alt_id: CHEBI:13342 alt_id: CHEBI:24451 alt_id: CHEBI:42934 alt_id: CHEBI:5234 def: "A guanosine 5'-phosphate that has formula C10H16N5O14P3." [] synonym: "5'-GTP" RELATED [ChemIDplus:] synonym: "C10H16N5O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "GTP" EXACT [KEGG COMPOUND:] synonym: "guanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "guanosine 5'-triphosphoric acid" RELATED [ChemIDplus:] synonym: "guanosine triphosphate" RELATED [ChemIDplus:] synonym: "GUANOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "H4gtp" RELATED [ChEBI:] synonym: "InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19-20,22,24H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XKMLYUALXHKNFT-ISNCAVFGDP" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:74004 "Beilstein Registry Number" xref: ChemIDplus:1201437 "Beilstein Registry Number" xref: ChemIDplus:86-01-1 "CAS Registry Number" xref: KEGG COMPOUND:86-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C00044 "KEGG COMPOUND" xref: PDBeChem:GTP "PDBeChem" is_a: CHEBI:37121 ! guanosine 5'-phosphate relationship: is_conjugate_acid_of CHEBI:37565 ! GTP(4-) [Term] id: CHEBI:15997 name: 2-methylpropanamine alt_id: CHEBI:11626 alt_id: CHEBI:1211 alt_id: CHEBI:19709 def: "An alkylamine that has formula C4H11N." [] synonym: "2-methyl-1-propanamine" RELATED [ChEBI:] synonym: "2-Methyl-1-propanamine" RELATED [KEGG COMPOUND:] synonym: "2-methylpropanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylpropanamine" EXACT [KEGG COMPOUND:] synonym: "C4H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KDSNLYIMUZNERS-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Isobutylamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:78-81-9 "CAS Registry Number" xref: KEGG COMPOUND:C02787 "KEGG COMPOUND" is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:15998 name: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate alt_id: CHEBI:1011 alt_id: CHEBI:11512 alt_id: CHEBI:11517 alt_id: CHEBI:19465 def: "A pterin phosphate that has formula C7H11N5O8P2." [] synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate" RELATED [KEGG COMPOUND:] synonym: "2-amino-4-hydroxy-6-pyrophosphoryl-methylpteridine" RELATED [ChemIDplus:] synonym: "2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine" RELATED [KEGG COMPOUND:] synonym: "7,8-Dihydropterin pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C7H11N5O8P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/f/h9,13-15,17H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FCQGJGLSOWZZON-KWYHKZSWCN" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(O)c2N=C(CNc2n1)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8397629 "Beilstein Registry Number" xref: ChemIDplus:3545-84-4 "CAS Registry Number" xref: KEGG COMPOUND:C04807 "KEGG COMPOUND" is_a: CHEBI:36942 ! pterin phosphate is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:15999 name: (4-hydroxyphenyl)pyruvic acid alt_id: CHEBI:1431 alt_id: CHEBI:20426 alt_id: CHEBI:42422 def: "Pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." [] synonym: "(p-hydroxyphenyl)pyruvic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(4-HYDROXY-PHENYL)PYRUVIC ACID" RELATED [PDBeChem:] synonym: "3-(4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxyphenyl)-2-oxopropanoic acid" RELATED [PDBeChem:] synonym: "3-(4-hydroxyphenyl)pyruvic acid" RELATED [ChEBI:] synonym: "3-(p-hydroxyphenyl)-2-oxopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy alpha-oxobenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "4-hydroxyphenylpyruvic acid" RELATED [ChEBI:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKADPXVIOXHVKN-XWKXFZRBCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Hydroxyphenylpyruvic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:2691632 "Beilstein Registry Number" xref: ChemIDplus:156-39-8 "CAS Registry Number" xref: KEGG COMPOUND:156-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C01179 "KEGG COMPOUND" xref: NIST Chemistry WebBook:156-39-8 "CAS Registry Number" xref: PDBeChem:ENO "PDBeChem" is_a: CHEBI:25754 ! oxo carboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:36242 ! 3-(4-hydroxyphenyl)pyruvate [Term] id: CHEBI:160 name: D-erythro-isocitric acid def: "An isocitric acid that has formula C6H8O7." [] synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2,3-dideoxy-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-erythro-Isocitric acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1/f/h7,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-HMWSBWMHDR" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1727946 "Beilstein Registry Number" xref: KEGG COMPOUND:30810-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C04617 "KEGG COMPOUND" is_a: CHEBI:30887 ! isocitric acid relationship: is_conjugate_acid_of CHEBI:15563 ! D-erythro-isocitrate(3-) relationship: is_enantiomer_of CHEBI:43291 ! L-erythro-isocitric acid [Term] id: CHEBI:16000 name: ethanolamine alt_id: CHEBI:14223 alt_id: CHEBI:23979 alt_id: CHEBI:272066 alt_id: CHEBI:42323 alt_id: CHEBI:4880 def: "Ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol." [] synonym: "1-amino-2-hydroxyethane" RELATED [ChemIDplus:] synonym: "2-amino-1-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-Amino-ethanol" RELATED [ChEMBL:] synonym: "2-aminoethan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "2-aminoethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxyethylamine" RELATED [KEGG COMPOUND:] synonym: "Aethanolamin" RELATED [ChemIDplus:] synonym: "Aminoethanol" RELATED [KEGG COMPOUND:] synonym: "beta-aminoethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-aminoethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-ethanolamine" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyethylamine" RELATED [NIST Chemistry WebBook:] synonym: "C2H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "colamine" RELATED [ChemIDplus:] synonym: "ETA" RELATED [ChEBI:] synonym: "Ethanolamine" EXACT [KEGG COMPOUND:] synonym: "glycinol" RELATED [ChemIDplus:] synonym: "Hea" RELATED [IUPAC:] synonym: "InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZAXFHJVJLSVMW-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "MEA" RELATED [ChemIDplus:] synonym: "monoethanolamine" RELATED [ChemIDplus:] synonym: "MONOETHANOLAMINE" RELATED [ChEMBL:] synonym: "NCCO" RELATED SMILES [ChEBI:] xref: Beilstein:505944 "Beilstein Registry Number" xref: ChEMBL:15149650 "PubMed citation" xref: ChEMBL:6708049 "PubMed citation" xref: ChemIDplus:141-43-5 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:3654008 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: Gmelin:1650 "Gmelin Registry Number" xref: KEGG COMPOUND:141-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C00189 "KEGG COMPOUND" xref: NIST Chemistry WebBook:141-43-5 "CAS Registry Number" xref: PDBeChem:ETA "PDBeChem" xref: UM-BBD:c0594 "UM-BBD compID" is_a: CHEBI:23981 ! ethanolamines [Term] id: CHEBI:16001 name: 3-phospho-D-glyceroyl dihydrogen phosphate alt_id: CHEBI:11881 alt_id: CHEBI:1658 alt_id: CHEBI:20189 def: "A 1,3-bisphosphoglyceric acid that has formula C3H8O10P2." [] synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid" RELATED [KEGG COMPOUND:] synonym: "1,3-Bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "3-Phospho-D-glyceroyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1/f/h6-7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQLQCAXBUHEAZ-GVVNIGEHDP" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:38168-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C00236 "KEGG COMPOUND" is_a: CHEBI:16826 ! acyl phosphate is_a: CHEBI:28907 ! 1,3-bisphosphoglyceric acid relationship: has_functional_parent CHEBI:32398 ! D-glyceric acid [Term] id: CHEBI:16002 name: D-glucaric acid alt_id: CHEBI:20982 alt_id: CHEBI:4155 def: "A glucaric acid that has formula C6H10O8." [] synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucaric acid" EXACT [KEGG COMPOUND:] synonym: "D-glucaric acid" EXACT [ChEBI:] synonym: "D-Glucosaccharic acid" RELATED [KEGG COMPOUND:] synonym: "d-Saccharic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-FJHAVXJTDG" RELATED InChIKey [ChEBI:] synonym: "L-Gularic acid" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "saccharic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1728113 "Beilstein Registry Number" xref: ChemIDplus:87-73-0 "CAS Registry Number" xref: Gmelin:604332 "Gmelin Registry Number" xref: KEGG COMPOUND:87-73-0 "CAS Registry Number" xref: KEGG COMPOUND:C00818 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-73-0 "CAS Registry Number" is_a: CHEBI:17301 ! glucaric acid relationship: is_conjugate_acid_of CHEBI:33801 ! D-glucarate(1-) relationship: is_enantiomer_of CHEBI:47537 ! L-glucaric acid [Term] id: CHEBI:16003 name: (R)-3-(4-hydroxyphenyl)lactic acid alt_id: CHEBI:18660 alt_id: CHEBI:319 def: "A 3-(4-hydroxyphenyl)lactic acid that has formula C9H10O4." [] synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-SQFIXDETDU" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6115695 "Beilstein Registry Number" xref: KEGG COMPOUND:C03964 "KEGG COMPOUND" is_a: CHEBI:17385 ! 3-(4-hydroxyphenyl)lactic acid relationship: is_conjugate_acid_of CHEBI:10980 ! (R)-3-(4-hydroxyphenyl)lactate [Term] id: CHEBI:16004 name: (R)-lactate alt_id: CHEBI:11001 alt_id: CHEBI:18684 def: "A lactate that has formula C3H5O3." [] synonym: "(2R)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-2-hydroxypropanoate" RELATED [ChEBI:] synonym: "D-2-hydroxypropionate" RELATED [ChEBI:] synonym: "D-lactate" RELATED [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1/fC3H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-LZZXSPDODK" RELATED InChIKey [ChEBI:] xref: Beilstein:4655978 "Beilstein Registry Number" xref: ChEBI:C00256 "KEGG COMPOUND" xref: Gmelin:362716 "Gmelin Registry Number" is_a: CHEBI:24996 ! lactate relationship: is_conjugate_base_of CHEBI:42111 ! (R)-lactic acid relationship: is_enantiomer_of CHEBI:16651 ! (S)-lactate [Term] id: CHEBI:16005 name: methylarsonate(2-) alt_id: CHEBI:14596 alt_id: CHEBI:25277 def: "An organoarsonic acid anion that has formula CH3AsO3." [] synonym: "[As(CH3)O3](2-)" RELATED [ChEBI:] synonym: "C[As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3AsO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2/fCH3AsO3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPRTNMGCREIM-QREXWEOPCW" RELATED InChIKey [ChEBI:] synonym: "MeAsO3(2-)" RELATED [ChEBI:] synonym: "methylarsonate" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:C07294 "KEGG COMPOUND" xref: ChEBI:c0752 "UM-BBD compID" xref: Gmelin:324080 "Gmelin Registry Number" is_a: CHEBI:50956 ! organoarsonic acid anion relationship: is_conjugate_base_of CHEBI:33409 ! methylarsonate(1-) [Term] id: CHEBI:16007 name: methanethiol alt_id: CHEBI:14586 alt_id: CHEBI:25225 alt_id: CHEBI:6814 def: "An alkanethiol that has formula CH4S." [] synonym: "CH4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4S/c1-2/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LSDPWZHWYPCBBB-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Methanethiol" EXACT [KEGG COMPOUND:] synonym: "Methylmercaptan" RELATED [KEGG COMPOUND:] xref: ChEBI:c0238 "UM-BBD compID" xref: KEGG COMPOUND:74-93-1 "CAS Registry Number" xref: KEGG COMPOUND:C00409 "KEGG COMPOUND" is_a: CHEBI:47908 ! alkanethiol [Term] id: CHEBI:16008 name: salicylaldehyde alt_id: CHEBI:15060 alt_id: CHEBI:26593 alt_id: CHEBI:278496 alt_id: CHEBI:49777 alt_id: CHEBI:9005 def: "A hydroxybenzaldehyde that has formula C7H6O2." [] synonym: "2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMQUZDBALVYZAC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "o-formylphenol" RELATED [NIST Chemistry WebBook:] synonym: "o-Hydroxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "salicylal" RELATED [NIST Chemistry WebBook:] synonym: "Salicylaldehyd" RELATED [ChEBI:] synonym: "Salicylaldehyde" EXACT [KEGG COMPOUND:] synonym: "Salizylaldehyd" RELATED [ChEBI:] xref: Beilstein:471388 "Beilstein Registry Number" xref: ChemIDplus:90-02-8 "CAS Registry Number" xref: Gmelin:3273 "Gmelin Registry Number" xref: KEGG COMPOUND:90-02-8 "CAS Registry Number" xref: KEGG COMPOUND:C06202 "KEGG COMPOUND" xref: NIST Chemistry WebBook:90-02-8 "CAS Registry Number" xref: UM-BBD:c0337 "UM-BBD compID" is_a: CHEBI:24673 ! hydroxybenzaldehyde [Term] id: CHEBI:16009 name: 9-riburonosyladenine alt_id: CHEBI:12273 alt_id: CHEBI:2337 def: "A purine nucleoside that has formula C10H11N5O5." [] synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronic acid" RELATED [ChemIDplus:] synonym: "9-beta-D-ribofuranuronosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "9-beta-D-ribofuranuronosyladenine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Riburonosyladenine" EXACT [KEGG COMPOUND:] synonym: "adenosine 5'-carboxylic acid" RELATED [ChemIDplus:] synonym: "adenosine-5'-carboxylic acid" RELATED [ChemIDplus:] synonym: "Ado-5'-COOH" RELATED [ChemIDplus:] synonym: "C10H11N5O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1/f/h18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYWUFHJUDTSOC-NSGFPBPLDS" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:627742 "Beilstein Registry Number" xref: ChemIDplus:3415-09-6 "CAS Registry Number" is_a: CHEBI:26394 ! purine nucleoside relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:16010 name: 5-oxoproline alt_id: CHEBI:12157 alt_id: CHEBI:145483 alt_id: CHEBI:20624 alt_id: CHEBI:2116 alt_id: CHEBI:44943 def: "An oxoproline that has formula C5H7NO3." [] synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [ChEBI:] synonym: "5-oxoproline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxoproline" EXACT [KEGG COMPOUND:] synonym: "5-OXOPROLINE" EXACT [PDBeChem:] synonym: "5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glp" RELATED [IUPAC:] synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-HJYFZBQUCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "Pyroglutamate" RELATED [KEGG COMPOUND:] synonym: "Pyroglutamic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:82131 "Beilstein Registry Number" xref: ChemIDplus:149-87-1 "CAS Registry Number" xref: NIST Chemistry WebBook:149-87-1 "CAS Registry Number" xref: PDBeChem:PCC "PDBeChem" is_a: CHEBI:25801 ! oxoproline is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid [Term] id: CHEBI:16011 name: 2-ethylhexan-1-ol alt_id: CHEBI:1093 alt_id: CHEBI:11574 alt_id: CHEBI:142773 alt_id: CHEBI:19574 def: "A primary alcohol that has formula C8H18O." [] synonym: "2-Ethyl-1-hexanol" RELATED [KEGG COMPOUND:] synonym: "2-ethyl-1-hexanol" RELATED [ChEBI:] synonym: "2-ethylhexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Ethylhexan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YIWUKEYIRIRTPP-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:104-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C02498 "KEGG COMPOUND" is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:160129 name: 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:47680 def: "A 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions." [] synonym: "7,8-dichloro-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9Cl2N" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2CCNCc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPUBEDBBOGGIQ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1567923 "Beilstein Registry Number" xref: ChemIDplus:61563-24-4 "CAS Registry Number" xref: PDBeChem:SKA "PDBeChem" is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:16013 name: 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:12087 alt_id: CHEBI:2014 alt_id: CHEBI:20523 def: "A 2,2'-bithiophene that has formula C16H14O4S2." [] synonym: "1-(2,2'-bithien-5-yl)but-1-yne-3,4-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C16H14O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RGIIXLVKXLFDLP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:1326783 "Beilstein Registry Number" xref: KEGG COMPOUND:C04606 "KEGG COMPOUND" is_a: CHEBI:19281 ! 2,2'-bithiophenes [Term] id: CHEBI:16015 name: L-glutamic acid alt_id: CHEBI:122118 alt_id: CHEBI:138899 alt_id: CHEBI:182582 alt_id: CHEBI:21304 alt_id: CHEBI:42825 alt_id: CHEBI:487772 alt_id: CHEBI:6224 def: "A glutamic acid that has formula C5H9NO4." [] synonym: "(2S)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-aminopentanedioic acid" RELATED [ChEBI:] synonym: "(S)-glutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "acide glutamique" RELATED INN [ChEBI:] synonym: "acido glutamico" RELATED INN [ChEBI:] synonym: "acidum glutamicum" RELATED INN [ChEBI:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "E" RELATED [ChEBI:] synonym: "Glu" RELATED [ChEBI:] synonym: "glutamic acid" RELATED INN [ChEBI:] synonym: "GLUTAMIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-IQTGVIGADK" RELATED InChIKey [ChEBI:] synonym: "L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Glutamic acid" EXACT [KEGG COMPOUND:] synonym: "L-Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "L-Glutaminsaeure" RELATED [ChEBI:] synonym: "N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723801 "Beilstein Registry Number" xref: ChemIDplus:56-86-0 "CAS Registry Number" xref: DrugBank:DB00142 "DrugBank" xref: Gmelin:3502 "Gmelin Registry Number" xref: KEGG COMPOUND:56-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C00025 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-86-0 "CAS Registry Number" xref: PDBeChem:GLU_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:18237 ! glutamic acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:50733 ! nutraceutical relationship: is_conjugate_acid_of CHEBI:29985 ! L-glutamate(1-) relationship: is_enantiomer_of CHEBI:15966 ! D-glutamic acid relationship: is_enantiomer_of CHEBI:216265 ! 2-Amino-pentanedioic acid [Term] id: CHEBI:16016 name: glycerone alt_id: CHEBI:14340 alt_id: CHEBI:24354 alt_id: CHEBI:39809 alt_id: CHEBI:5453 def: "A member of the glycerones that has formula C3H6O3." [] synonym: "1,3-Dihydroxy-2-propanone" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxyacetone" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxydimethyl ketone" RELATED [ChemIDplus:] synonym: "1,3-dihydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dihydroxypropan-2-one" RELATED [KEGG COMPOUND:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DIHYDROXYACETONE" RELATED [PDBeChem:] synonym: "Dihydroxyacetone" RELATED [KEGG COMPOUND:] synonym: "Glycerone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RXKJFZQQPQGTFL-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1740268 "Beilstein Registry Number" xref: KEGG COMPOUND:96-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C00184 "KEGG COMPOUND" xref: PDBeChem:2HA "PDBeChem" is_a: CHEBI:24358 ! glycerones [Term] id: CHEBI:16017 name: benzyl thiocyanate alt_id: CHEBI:13890 alt_id: CHEBI:22747 alt_id: CHEBI:3055 def: "A thiocyanate that has formula C8H7NS." [] synonym: "alpha-Thiocyanatotoluene" RELATED [NIST Chemistry WebBook:] synonym: "benzyl thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl thiocyanate" EXACT [KEGG COMPOUND:] synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABNDFSOIUFLJAH-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "N#CSCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Solvat 14" RELATED [ChemIDplus:] synonym: "Thiocyanic acid benzyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Thiocyanic acid, phenylmethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Tropeolin" RELATED [ChemIDplus:] xref: Beilstein:1859726 "Beilstein Registry Number" xref: ChemIDplus:3012-37-1 "CAS Registry Number" xref: KEGG COMPOUND:3012-37-1 "CAS Registry Number" xref: KEGG COMPOUND:C02660 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3012-37-1 "CAS Registry Number" is_a: CHEBI:26955 ! thiocyanates [Term] id: CHEBI:16018 name: acyl-[acyl-carrier protein] alt_id: CHEBI:13728 alt_id: CHEBI:2457 synonym: "acyl-[acyl-carrier protein]" EXACT [UniProt:] synonym: "Acyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] synonym: "C3H4OSR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Long-chain-acyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00173 "KEGG COMPOUND" is_a: CHEBI:13534 ! acyl-carrier protein [Term] id: CHEBI:16019 name: prenol alt_id: CHEBI:14882 alt_id: CHEBI:20113 alt_id: CHEBI:8392 def: "An alkenyl alcohol that has formula C5H10O." [] synonym: "3-methyl-2-buten-1-ol" RELATED [ChEBI:] synonym: "3-Methyl-2-buten-1-ol" RELATED [KEGG COMPOUND:] synonym: "3-methylbut-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASUAYTHWZCLXAN-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Prenol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:556-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C01390 "KEGG COMPOUND" is_a: CHEBI:50582 ! alkenyl alcohol [Term] id: CHEBI:16020 name: 1-methyladenosine alt_id: CHEBI:11266 alt_id: CHEBI:19061 alt_id: CHEBI:643 def: "A methyladenosine that has formula C11H15N5O4." [] synonym: "1-methyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyladenosine" EXACT [KEGG COMPOUND:] synonym: "C11H15N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CN=c2n(cnc2=C1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h4-5,7-8,11,17-19H,2-3,12H2,1H3/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQBGTSSELNKRID-IOSLPCCCBM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:15763-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C02494 "KEGG COMPOUND" is_a: CHEBI:25273 ! methyladenosine [Term] id: CHEBI:16021 name: oleandomycin 2'-O-phosphate alt_id: CHEBI:14683 alt_id: CHEBI:25660 alt_id: CHEBI:7738 def: "An aminoglycoside phosphate that has formula C35H62NO15P." [] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-2-O-phosphono-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H62NO15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(O)(O)=O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1/f/h41-42H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGECXLDCKVMKRN-QLIAKTGFDU" RELATED InChIKey [ChEBI:] synonym: "Oleandomycin 2'-O-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03796 "KEGG COMPOUND" is_a: CHEBI:36974 ! aminoglycoside phosphate relationship: has_functional_parent CHEBI:16869 ! oleandomycin [Term] id: CHEBI:16022 name: CDP-ribitol alt_id: CHEBI:13272 alt_id: CHEBI:20872 alt_id: CHEBI:3273 def: "A nucleotide-alditol that has formula C14H25N3O15P2." [] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "C14H25N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cdp ribitol" RELATED [ChemIDplus:] synonym: "CDPribitol" RELATED [KEGG COMPOUND:] synonym: "Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol" RELATED [ChemIDplus:] synonym: "cytidine 5'-{3-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine diphosphate ribitol" RELATED [ChemIDplus:] synonym: "InChI=1/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1/f/h25,27H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DPJKHFICSGCNIR-MISWYHKTDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3506-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C00789 "KEGG COMPOUND" is_a: CHEBI:35240 ! nucleotide-alditol [Term] id: CHEBI:16023 name: D-erythrulose alt_id: CHEBI:12922 alt_id: CHEBI:20928 alt_id: CHEBI:4115 def: "An erythrulose that has formula C4H8O4." [] synonym: "(3R)-1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythrulose" EXACT [KEGG COMPOUND:] synonym: "D-glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-Tetrulose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQPHVQVXLPRNCX-GSVOUGTGBU" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721313 "Beilstein Registry Number" xref: KEGG COMPOUND:496-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C02022 "KEGG COMPOUND" is_a: CHEBI:23958 ! erythrulose relationship: is_enantiomer_of CHEBI:27913 ! L-erythrulose [Term] id: CHEBI:16024 name: D-mannose alt_id: CHEBI:12999 alt_id: CHEBI:21057 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:37684 ! mannose [Term] id: CHEBI:160246 name: aminophenazone def: "A pyrazol-2-one with analgesic, anti-inflammatory, and antipyretic properties." [] synonym: "(Dimethylamino)phenazone" RELATED [NIST Chemistry WebBook:] synonym: "1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone" RELATED [ChemIDplus:] synonym: "1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone" RELATED [NIST Chemistry WebBook:] synonym: "1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one" RELATED [ChemIDplus:] synonym: "2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole" RELATED [ChemIDplus:] synonym: "4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus:] synonym: "4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Dimethylamino)antipyrine" RELATED [ChemIDplus:] synonym: "4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone" RELATED [ChemIDplus:] synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "4-Dimethylaminoantipyrine" RELATED [KEGG COMPOUND:] synonym: "4-Dimethylaminophenazone" RELATED [ChemIDplus:] synonym: "aminofenazona" RELATED INN [ChemIDplus:] synonym: "Aminofenazone" RELATED [ChemIDplus:] synonym: "Aminophenazon" RELATED [ChEBI:] synonym: "aminophenazone" RELATED INN [KEGG DRUG:] synonym: "aminophenazonum" RELATED INN [ChemIDplus:] synonym: "Aminopyrine" RELATED [KEGG DRUG:] synonym: "C13H17N3O" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "Dimethylaminoantipyrine" RELATED [ChemIDplus:] synonym: "Dimethylaminoazophene" RELATED [ChemIDplus:] synonym: "Dimethylaminophenazon" RELATED [ChemIDplus:] synonym: "Dimethylaminophenazone" RELATED [ChemIDplus:] synonym: "Dimethylaminophenyldimethylpyrazolone" RELATED [ChemIDplus:] synonym: "Dipyrine" RELATED [DrugBank:] synonym: "InChI=1/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:222626 "Beilstein Registry Number" xref: ChemIDplus:58-15-1 "CAS Registry Number" xref: DrugBank:58-15-1 "CAS Registry Number" xref: DrugBank:DB01424 "DrugBank" xref: Gmelin:103164 "Gmelin Registry Number" xref: KEGG COMPOUND:58-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C07539 "KEGG COMPOUND" xref: KEGG DRUG:58-15-1 "CAS Registry Number" xref: KEGG DRUG:D00556 "KEGG DRUG" xref: NIST Chemistry WebBook:58-15-1 "CAS Registry Number" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic [Term] id: CHEBI:16025 name: O-sinapoylglucarolactone alt_id: CHEBI:12698 alt_id: CHEBI:21974 alt_id: CHEBI:7703 relationship: has_functional_parent CHEBI:17849 ! glucarolactone [Term] id: CHEBI:16026 name: LL-2,6-diaminopimelic acid alt_id: CHEBI:21429 alt_id: CHEBI:6341 def: "A 2,6-diaminopimelic acid that has formula C7H14N2O4." [] synonym: "(2S,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-2,6-diaminopimelic acid" RELATED [ChEBI:] synonym: "(S-(R*,R*))-2,6-diaminoheptanedioic acid" RELATED [ChemIDplus:] synonym: "C7H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-VNMDXTDFDR" RELATED InChIKey [ChEBI:] synonym: "LL-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "LL-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "LL-2,6-Diaminopimelic acid" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1726901 "Beilstein Registry Number" xref: ChemIDplus:14289-34-0 "CAS Registry Number" xref: KEGG COMPOUND:C00666 "KEGG COMPOUND" is_a: CHEBI:23673 ! 2,6-diaminopimelic acid relationship: is_conjugate_acid_of CHEBI:47031 ! LL-2,6-diaminopimelate(2-) [Term] id: CHEBI:16027 name: AMP alt_id: CHEBI:12056 alt_id: CHEBI:13234 alt_id: CHEBI:13235 alt_id: CHEBI:13736 alt_id: CHEBI:13740 alt_id: CHEBI:140940 alt_id: CHEBI:22242 alt_id: CHEBI:22245 alt_id: CHEBI:2356 alt_id: CHEBI:40510 alt_id: CHEBI:40726 alt_id: CHEBI:47222 def: "A purine ribonucleoside 5'-monophosphate that has formula C10H14N5O7P." [] synonym: "5'-Adenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "5'-AMP" RELATED [KEGG COMPOUND:] synonym: "5'-O-phosphonoadenosine" RELATED [CBN:] synonym: "adenosine 5'-(dihydrogen phosphate)" RELATED [CBN:] synonym: "Adenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "ADENOSINE MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "adenosine phosphate" RELATED INN [WHO MedNet:] synonym: "adenosine phosphate" RELATED [ChemIDplus:] synonym: "adenosine-5'P" RELATED [CBN:] synonym: "adenosini phosphas" RELATED INN [WHO MedNet:] synonym: "Adenylate" RELATED [KEGG COMPOUND:] synonym: "Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "Ado5'P" RELATED [CBN:] synonym: "AMP" EXACT [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "fosfato de adenosina" RELATED INN [WHO MedNet:] synonym: "InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UDMBCSSLTHHNCD-WLZLVAIBDR" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PAdo" RELATED [CBN:] synonym: "phosphate d'adenosine" RELATED INN [WHO MedNet:] xref: Beilstein:54612 "Beilstein Registry Number" xref: ChemIDplus:61-19-8 "CAS Registry Number" xref: COMe:MOL000174 "COMe" xref: DrugBank:DB00131 "DrugBank" xref: Gmelin:38561 "Gmelin Registry Number" xref: KEGG COMPOUND:61-19-8 "CAS Registry Number" xref: KEGG COMPOUND:C00020 "KEGG COMPOUND" xref: PDBeChem:AMPrF10 "PDBeChem" xref: PDBeChem:ArF10 "PDBeChem" is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate [Term] id: CHEBI:16028 name: L-2,4-diaminobutyrate alt_id: CHEBI:13044 alt_id: CHEBI:13045 alt_id: CHEBI:21191 synonym: "(2S)-2,4-diaminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1/fC4H9N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGNSCSPNOLGXSM-PBHIXXPHDS" RELATED InChIKey [ChEBI:] synonym: "NCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:48950 ! L-2,4-diaminobutyric acid [Term] id: CHEBI:16029 name: N(alpha),N(alpha)-dimethyl-L-histidine alt_id: CHEBI:12674 alt_id: CHEBI:21910 alt_id: CHEBI:7461 def: "A N(alpha)-methyl-L-histidine that has formula C8H13N3O2." [] synonym: "(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1/f/h9,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMOBSLOLPCWZKQ-QKAPQLHPDB" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalpha,Nalpha-Dimethyl-L-histidine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04259 "KEGG COMPOUND" is_a: CHEBI:21911 ! N(alpha)-methyl-L-histidines [Term] id: CHEBI:16030 name: acyldolichol alt_id: CHEBI:13729 alt_id: CHEBI:22228 alt_id: CHEBI:2464 def: "Dolichol esterified at the terminal hydroxy group." [] synonym: "acyldolichol" EXACT [UniProt:] synonym: "Acyldolichol" EXACT [KEGG COMPOUND:] synonym: "acyldolichols" RELATED [ChEBI:] synonym: "C11H19O2R(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01884 "KEGG COMPOUND" is_a: CHEBI:35701 ! ester relationship: has_functional_parent CHEBI:16091 ! dolichol [Term] id: CHEBI:16031 name: indole-3-acetamide alt_id: CHEBI:14446 alt_id: CHEBI:24800 alt_id: CHEBI:5904 def: "An indole that has formula C10H10N2O." [] synonym: "1H-indole-3-acetamide" RELATED [NIST Chemistry WebBook:] synonym: "2-(1H-indol-3-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-indoleacetamide" RELATED [NIST Chemistry WebBook:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOAMBXDOGPRZLP-QMLCPYSLCD" RELATED InChIKey [ChEBI:] synonym: "Indole-3-acetamide" EXACT [KEGG COMPOUND:] synonym: "indoleacetamide" RELATED [ChemIDplus:] synonym: "NC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:143368 "Beilstein Registry Number" xref: ChemIDplus:879-37-8 "CAS Registry Number" xref: KEGG COMPOUND:879-37-8 "CAS Registry Number" xref: NIST Chemistry WebBook:879-37-8 "CAS Registry Number" is_a: CHEBI:24828 ! indoles relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:16032 name: androsterone alt_id: CHEBI:13832 alt_id: CHEBI:142539 alt_id: CHEBI:20235 alt_id: CHEBI:206147 alt_id: CHEBI:237183 alt_id: CHEBI:2714 def: "An androstane-based steroid having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. Androsterone is made in the liver from the metabolism of testosterone." [] synonym: "(3alpha,5alpha)-3-hydroxyandrostan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "3-epihydroxyetioallocholan-17-one" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5alpha-androstan-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-Hydroxy-5alpha-androstan-17-one" RELATED [KEGG COMPOUND:] synonym: "3alpha-hydroxyetioallocholan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androstane-3alpha-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "Androkinine" RELATED [NIST Chemistry WebBook:] synonym: "Androsterone" EXACT [KEGG COMPOUND:] synonym: "Androtine" RELATED [NIST Chemistry WebBook:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGXBDMJGAMFCBF-HLUDHZFRBO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2217626 "Beilstein Registry Number" xref: ChemIDplus:53-41-8 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: Gmelin:700649 "Gmelin Registry Number" xref: KEGG COMPOUND:53-41-8 "CAS Registry Number" xref: KEGG COMPOUND:C00523 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:53-41-8 "CAS Registry Number" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:50113 ! androgen relationship: has_parent_hydride CHEBI:28859 ! 5alpha-androstane [Term] id: CHEBI:16034 name: phosphoguanidinoacetic acid alt_id: CHEBI:14815 alt_id: CHEBI:26058 alt_id: CHEBI:8149 def: "A guanidinoacetate that has formula C3H8N3O5P." [] synonym: "(N'-phosphonocarbamimidamido)acetic acid" RELATED [ChEBI:] synonym: "(N'-phosphonoguanidino)acetic acid" RELATED [ChEBI:] synonym: "C3H8N3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Guanidinoacetate phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/f/h4-7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZLOPBEONRDRY-DRNPIIIMCZ" RELATED InChIKey [ChEBI:] synonym: "N-[imino(phosphonoamino)methyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Phosphoguanidinoacetate" RELATED [KEGG COMPOUND:] synonym: "phosphoguanidoacetate" RELATED [ChEBI:] xref: KEGG COMPOUND:C03166 "KEGG COMPOUND" is_a: CHEBI:17102 ! phosphoramide is_a: CHEBI:24439 ! guanidinoacetates [Term] id: CHEBI:16035 name: 2'-hydroxy-2,3-dihydrodaidzein alt_id: CHEBI:11400 alt_id: CHEBI:19267 alt_id: CHEBI:842 def: "An isoflavanone that has formula C15H12O5." [] synonym: "2'-Hydroxydihydrodaidzein" RELATED [KEGG COMPOUND:] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBOWBLGZAXVREM-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:5586737 "Beilstein Registry Number" xref: KEGG COMPOUND:C03567 "KEGG COMPOUND" is_a: CHEBI:38741 ! isoflavanones relationship: has_functional_parent CHEBI:28197 ! daidzein [Term] id: CHEBI:16036 name: ethyl (S)-3-hydroxyhexanoate alt_id: CHEBI:14226 alt_id: CHEBI:23987 alt_id: CHEBI:4891 def: "An ethyl 3-hydroxyhexanoate that has formula C8H16O3." [] synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "ethyl (3S)-3-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl (S)-3-hydroxyhexanoate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYRIITRHDCNUHV-ZETCQYMHBC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03865 "KEGG COMPOUND" is_a: CHEBI:23997 ! ethyl 3-hydroxyhexanoate [Term] id: CHEBI:16037 name: 2-nitropropane alt_id: CHEBI:11632 alt_id: CHEBI:1226 alt_id: CHEBI:19727 alt_id: CHEBI:44443 alt_id: CHEBI:530992 def: "A nitro compound that has formula C3H7NO2." [] synonym: "2-nitropropane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Nitropropane" EXACT [KEGG COMPOUND:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FGLBSLMDCBOPQK-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChEBI:c0555 "UM-BBD compID" xref: KEGG COMPOUND:79-46-9 "CAS Registry Number" xref: KEGG COMPOUND:C02116 "KEGG COMPOUND" is_a: CHEBI:35715 ! nitro compound relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:16038 name: phosphatidylethanolamine alt_id: CHEBI:12701 alt_id: CHEBI:14803 alt_id: CHEBI:26030 alt_id: CHEBI:26031 alt_id: CHEBI:45210 alt_id: CHEBI:563080 alt_id: CHEBI:7661 alt_id: CHEBI:8129 def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxyl group of ethanolamine." [] synonym: "(1R)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl icosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-Phosphatidyl)-ethanolamine" RELATED [KEGG COMPOUND:] synonym: "(3-Phosphatidyl)ethanolamine" RELATED [KEGG COMPOUND:] synonym: "1,2-diacyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID MAPS:] synonym: "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "C7H12NO8PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cephalin" RELATED [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine" RELATED [KEGG COMPOUND:] synonym: "phosphatidyl(amino)ethanols" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphatidylethanolamine" EXACT [KEGG COMPOUND:] synonym: "phosphatidylethanolamines" RELATED [ChEBI:] synonym: "phosphatidylethanolamines" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:3196084 "PubMed citation" xref: KEGG COMPOUND:C00350 "KEGG COMPOUND" xref: LIPID MAPS:LMGP02010000 "LIPID MAPS instance" xref: PDBeChem:PTY "PDBeChem" is_a: CHEBI:36314 ! glycerophosphoethanolamine relationship: is_tautomer_of CHEBI:57613 ! phosphatidylethanolamine zwitterion [Term] id: CHEBI:16039 name: ITP alt_id: CHEBI:13374 alt_id: CHEBI:19272 alt_id: CHEBI:5851 def: "An inosine phosphate that has formula C10H15N4O14P3." [] synonym: "2'-inosine-5'-triphosphate" RELATED [ChEBI:] synonym: "C10H15N4O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h12,18-19,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=HAEJPQIATWHALX-YQFSJRADDD" RELATED InChIKey [ChEBI:] synonym: "inosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Inosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine tripolyphosphate" RELATED [KEGG COMPOUND:] synonym: "ITP" EXACT [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:132-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C00081 "KEGG COMPOUND" is_a: CHEBI:24843 ! inosine phosphate is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate [Term] id: CHEBI:1604 name: 3-methylguanine synonym: "3-Methylguanine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:2958-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C02230 "KEGG COMPOUND" is_a: CHEBI:25305 ! methylguanine [Term] id: CHEBI:16040 name: cytosine alt_id: CHEBI:14066 alt_id: CHEBI:23531 alt_id: CHEBI:4072 def: "A pyrimidine nucleobase that has formula C4H5N3O." [] synonym: "4-amino-2(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-2-hydroxypyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "4-aminopyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED [ChEBI:] synonym: "C4H5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyt" RELATED [CBN:] synonym: "Cytosin" RELATED [ChEBI:] synonym: "Cytosine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h6H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OPTASPLRGRRNAP-WQDBGGICCM" RELATED InChIKey [ChEBI:] synonym: "Nc1cc[nH]c(=O)n1" RELATED SMILES [ChEBI:] synonym: "Zytosin" RELATED [ChEBI:] xref: Beilstein:2637 "Beilstein Registry Number" xref: ChemIDplus:71-30-7 "CAS Registry Number" xref: Gmelin:82472 "Gmelin Registry Number" xref: KEGG COMPOUND:71-30-7 "CAS Registry Number" xref: KEGG COMPOUND:C00380 "KEGG COMPOUND" xref: NIST Chemistry WebBook:71-30-7 "CAS Registry Number" is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:16042 name: halide anion alt_id: CHEBI:14384 alt_id: CHEBI:5605 synonym: "halide" RELATED [UniProt:] synonym: "Halide" RELATED [KEGG COMPOUND:] synonym: "halide anions" RELATED [ChEBI:] synonym: "halide ions" EXACT IUPAC_NAME [IUPAC:] synonym: "halide(1-)" RELATED [ChEBI:] synonym: "halides" RELATED [ChEBI:] synonym: "halogen anion" RELATED [ChEBI:] xref: KEGG COMPOUND:C00462 "KEGG COMPOUND" is_a: CHEBI:33429 ! monoatomic monoanion [Term] id: CHEBI:16043 name: 2-deoxy-D-glucose 6-phosphate alt_id: CHEBI:1079 alt_id: CHEBI:11570 alt_id: CHEBI:19554 def: "A deoxyaldohexose phosphate that has formula C6H13O8P." [] synonym: "2-deoxy-D-arabino-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBPFNOMGYSRGQZ-AFYKYFPYDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06369 "KEGG COMPOUND" is_a: CHEBI:23627 ! deoxyaldohexose phosphate relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:16044 name: L-methionine residue alt_id: CHEBI:14937 alt_id: CHEBI:29983 alt_id: CHEBI:43924 alt_id: CHEBI:8535 synonym: "-Met-" RELATED [JCBN:] synonym: "C5H9NOS" RELATED FORMULA [RESID:] synonym: "L-methionine" RELATED [RESID:] synonym: "L-methionine residue" EXACT [JCBN:] synonym: "L-methionine residue" EXACT [UniProt:] synonym: "L-methionyl" RELATED [ChEBI:] synonym: "M" RELATED [JCBN:] synonym: "Met" RELATED [JCBN:] synonym: "Protein L-methionine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03023 "KEGG COMPOUND" xref: PDBeChem:MET_LL "PDBeChem" xref: RESID:AA0013 "RESID" is_a: CHEBI:32648 ! methionine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_conjugate_base_of CHEBI:57616 ! L-methioninium residue relationship: is_enantiomer_of CHEBI:29984 ! D-methionine residue relationship: is_substituent_group_from CHEBI:16643 ! L-methionine [Term] id: CHEBI:16046 name: alpha-D-galactosyl undecaprenyl diphosphate alt_id: CHEBI:10240 alt_id: CHEBI:12315 alt_id: CHEBI:22383 def: "A polyprenyl glycosyl phosphate that has formula C61H102O12P2." [] synonym: "1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactosyl-diphosphoundecaprenol" RELATED [KEGG COMPOUND:] synonym: "C61H102O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1/f/h66,68H" RELATED InChI [ChEBI:] synonym: "InChIKey=WADQQVAMGZIDFQ-UGJOGUPZDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04507 "KEGG COMPOUND" is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:16047 name: Lys-tRNA(Lys) alt_id: CHEBI:13137 alt_id: CHEBI:13138 alt_id: CHEBI:6267 synonym: "L-Lysyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-lysyl-tRNA(Lys)" RELATED [UniProt:] synonym: "L-Lysyl-tRNA(Lys)" RELATED [KEGG COMPOUND:] synonym: "Lys-tRNA(Lys)" EXACT [CBN:] xref: KEGG COMPOUND:C01931 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29185 ! tRNA(Lys) [Term] id: CHEBI:16048 name: FMNH2 alt_id: CHEBI:13318 alt_id: CHEBI:15017 alt_id: CHEBI:21128 alt_id: CHEBI:42517 alt_id: CHEBI:8782 def: "A flavin mononucleotide that has formula C17H23N4O9P." [] synonym: "1,5-dihydroriboflavin 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "flavin mononucleotide (reduced)" RELATED [ChEBI:] synonym: "FMNH2" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1/f/h19-20,27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTNIXZGTHTVJBW-YLPNMRMDDD" RELATED InChIKey [ChEBI:] synonym: "Reduced FMN" RELATED [KEGG COMPOUND:] xref: Beilstein:1234695 "Beilstein Registry Number" xref: ChemIDplus:5666-16-0 "CAS Registry Number" xref: COMe:MOL000044 "COMe" xref: KEGG COMPOUND:C01847 "KEGG COMPOUND" is_a: CHEBI:24041 ! flavin mononucleotide [Term] id: CHEBI:16049 name: CDP-abequose alt_id: CHEBI:13266 alt_id: CHEBI:20865 alt_id: CHEBI:3266 def: "A CDP-sugar that has formula C15H25N3O14P2." [] synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "CDPabequose" RELATED [KEGG COMPOUND:] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1/f/h24,26H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-WGALBCIFDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01788 "KEGG COMPOUND" is_a: CHEBI:20873 ! CDP-sugar [Term] id: CHEBI:16050 name: N-acetylisatin alt_id: CHEBI:12469 alt_id: CHEBI:21613 alt_id: CHEBI:471718 alt_id: CHEBI:7206 synonym: "1-acetyl-1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Acetyl-indole-2,3-dione" RELATED [ChemIDplus:] synonym: "1-Acetylisatin" RELATED [ChemIDplus:] synonym: "Acetylisatin" RELATED [ChemIDplus:] synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N1C(=O)C(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N-Acetylisatin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:574-17-4 "CAS Registry Number" xref: KEGG COMPOUND:C02172 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27539 ! isatin [Term] id: CHEBI:16051 name: poly(ribitol phosphate) alt_id: CHEBI:14849 alt_id: CHEBI:26171 alt_id: CHEBI:8292 def: "A polymeric compound composed of repeating ribose-1-phosphate units." [] synonym: "(C5H11O7P)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "(Ribitol phosphate)n" RELATED [KEGG COMPOUND:] synonym: "(Ribitol phosphate)n+1" RELATED [KEGG COMPOUND:] synonym: "Poly(ribitol phosphate)" EXACT [KEGG COMPOUND:] synonym: "poly(ribitol phosphate)" EXACT [UniProt:] synonym: "Polyribitol phosphate" RELATED [ChemIDplus:] synonym: "Polyribose-ribitol phosphate" RELATED [ChemIDplus:] synonym: "Polyribosylribitolphosphate" RELATED [ChemIDplus:] synonym: "poly{[(1S,2S,3R)-1,2,3-trihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:51584-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C00653 "KEGG COMPOUND" is_a: CHEBI:26172 ! poly(ribitol phosphate)s [Term] id: CHEBI:16052 name: propene alt_id: CHEBI:14906 alt_id: CHEBI:26309 alt_id: CHEBI:290877 alt_id: CHEBI:8486 def: "An alkene that has formula C3H6." [] synonym: "1-propene" RELATED [NIST Chemistry WebBook:] synonym: "1-propylene" RELATED [NIST Chemistry WebBook:] synonym: "C3H6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC=C" RELATED SMILES [ChEBI:] synonym: "CH2=CH-CH3" RELATED [IUPAC:] synonym: "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QQONPFPTGQHPMA-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "methylethene" RELATED [NIST Chemistry WebBook:] synonym: "methylethylene" RELATED [NIST Chemistry WebBook:] synonym: "prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Propene" EXACT [KEGG COMPOUND:] synonym: "propylene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1696878 "Beilstein Registry Number" xref: ChemIDplus:115-07-1 "CAS Registry Number" xref: Gmelin:852 "Gmelin Registry Number" xref: KEGG COMPOUND:C11505 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-07-1 "CAS Registry Number" xref: UM-BBD:c0067 "UM-BBD compID" is_a: CHEBI:32878 ! alkene relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:16053 name: 1beta,3beta,4alpha-p-menthane-3,8-diol alt_id: CHEBI:10627 def: "A 1r,3c,4t-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3R,4R)-2-hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol" RELATED [ChemIDplus:] synonym: "(1R,3R,4R)-p-menthane-3,8-diol" RELATED [ChEBI:] synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-IWSPIJDZBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2498244 "Beilstein Registry Number" xref: Beilstein:5240317 "Beilstein Registry Number" xref: ChemIDplus:91739-72-9 "CAS Registry Number" is_a: CHEBI:48249 ! 1r,3c,4t-p-menthane-3,8-diol relationship: is_enantiomer_of CHEBI:48251 ! 1alpha,3alpha,4beta-p-menthane-3,8-diol [Term] id: CHEBI:16054 name: 2-benzylsuccinic acid alt_id: CHEBI:13891 alt_id: CHEBI:22751 alt_id: CHEBI:3059 alt_id: CHEBI:349104 def: "A dicarboxylic acid that has formula C11H12O4." [] synonym: "(phenylmethyl)butanedioic acid" RELATED [ChemIDplus:] synonym: "2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzylsuccinic acid" EXACT [UniProt:] synonym: "alpha-benzylsuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "Benzylsuccinate" RELATED [KEGG COMPOUND:] synonym: "benzylsuccinic acid" RELATED [ChemIDplus:] synonym: "beta-carboxybenzenebutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D,L-Benzylsuccinic Acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-ROUYVKNBCD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1966188 "Beilstein Registry Number" xref: ChEBI:c0340 "UM-BBD compID" xref: ChemIDplus:884-33-3 "CAS Registry Number" xref: KEGG COMPOUND:884-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C09816 "KEGG COMPOUND" xref: NIST Chemistry WebBook:884-33-3 "CAS Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:58692 ! (R)-2-benzylsuccinate [Term] id: CHEBI:16055 name: L-rhamnose alt_id: CHEBI:13160 alt_id: CHEBI:21378 alt_id: CHEBI:45427 alt_id: CHEBI:6292 def: "A rhamnose that has formula C6H12O5." [] synonym: "6-deoxy-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-BXKVDMCEBH" RELATED InChIKey [ChEBI:] synonym: "L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "L-Rha" RELATED [JCBN:] synonym: "L-rhamnose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Rhamnose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:3615-41-6 "CAS Registry Number" xref: KEGG COMPOUND:C00507 "KEGG COMPOUND" is_a: CHEBI:26546 ! rhamnose [Term] id: CHEBI:16057 name: prenyl diphosphate alt_id: CHEBI:12280 alt_id: CHEBI:14169 alt_id: CHEBI:14883 alt_id: CHEBI:23803 alt_id: CHEBI:26245 alt_id: CHEBI:341937 alt_id: CHEBI:42074 alt_id: CHEBI:4616 alt_id: CHEBI:8394 def: "A prenol phosphate that has formula C5H12O7P2." [] synonym: "2-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "3,3-dimethylallyl pyrophosphate" RELATED [ChemIDplus:] synonym: "3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "delta-Prenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "delta2-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "DIMETHYLALLYL DIPHOSPHATE" RELATED [PDBeChem:] synonym: "Dimethylallyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBIDRCWHNCKSTO-BZTMKREHCM" RELATED InChIKey [ChEBI:] synonym: "Prenyl diphosphate" EXACT [KEGG COMPOUND:] xref: Beilstein:1713791 "Beilstein Registry Number" xref: ChemIDplus:358-72-5 "CAS Registry Number" xref: KEGG COMPOUND:358-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C00235 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01010001 "LIPID MAPS instance" xref: PDBeChem:DMA "PDBeChem" is_a: CHEBI:26250 ! prenol phosphate [Term] id: CHEBI:16058 name: 2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone alt_id: CHEBI:12181 alt_id: CHEBI:20633 alt_id: CHEBI:2132 def: "A pentahydroxycyclohexanone that has formula C7H12O6." [] synonym: "(2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methoxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" RELATED [KEGG COMPOUND:] synonym: "C7H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKPFEZAOAAZDPP-QCNSFQOVBH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01295 "KEGG COMPOUND" is_a: CHEBI:25881 ! pentahydroxycyclohexanone [Term] id: CHEBI:16059 name: N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:12549 alt_id: CHEBI:21588 alt_id: CHEBI:7175 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04890 "KEGG COMPOUND" is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:16060 name: 10-deoxysarpagine alt_id: CHEBI:11301 alt_id: CHEBI:696 synonym: "10-Deoxysarpagine" EXACT [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXTDUGOBAOLMED-HDFJDURCBD" RELATED InChIKey [ChEBI:] synonym: "sarpagan-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sarpagan-17-ol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:604-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C11635 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:9036 ! sarpagine [Term] id: CHEBI:16062 name: N-acyl-D-mannosamine alt_id: CHEBI:12479 alt_id: CHEBI:12583 alt_id: CHEBI:21641 alt_id: CHEBI:7229 synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC([*])=O)C=O" RELATED SMILES [ChEBI:] synonym: "C7H12NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acyl-D-mannosamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00625 "KEGG COMPOUND" is_a: CHEBI:21656 ! N-acyl-hexosamine is_a: CHEBI:25166 ! mannosamine [Term] id: CHEBI:16063 name: limonin 17-beta-D-glucoside alt_id: CHEBI:14315 alt_id: CHEBI:24283 alt_id: CHEBI:5419 def: "A beta-D-glucoside that has formula C32H42O14." [] synonym: "(3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(O)=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "beta-D-glucosyl-limonin" RELATED [ChEBI:] synonym: "C32H42O14" RELATED FORMULA [ChEBI:] synonym: "Glucosyl-limonin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1/f/h39H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYIKIBQJAJRKQM-AMLVFKBCDH" RELATED InChIKey [ChEBI:] synonym: "Limonin 17-beta-D-glucopyranoside" RELATED [ChemIDplus:] xref: Beilstein:4899426 "Beilstein Registry Number" xref: ChemIDplus:123564-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C06740 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:16226 ! limonin [Term] id: CHEBI:16064 name: keto-3-deoxy-D-manno-octulosonate alt_id: CHEBI:11787 alt_id: CHEBI:11789 alt_id: CHEBI:20005 alt_id: CHEBI:58643 alt_id: CHEBI:59447 def: "A ketoaldonate that has formula C8H13O8." [] synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-manno-octulosonate" RELATED [UniProt:] synonym: "3-deoxyoctulosonate" RELATED [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H13O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1/fC8H13O8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYQCXUMVJGMDNG-VDMKHZIRDI" RELATED InChIKey [ChEBI:] synonym: "keto-3-deoxy-D-manno-oct-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:C01187 "KEGG COMPOUND" is_a: CHEBI:24961 ! ketoaldonate relationship: is_conjugate_base_of CHEBI:32817 ! keto-3-deoxy-D-manno-octulosonic acid [Term] id: CHEBI:16065 name: scopolin alt_id: CHEBI:15068 alt_id: CHEBI:26612 alt_id: CHEBI:473265 alt_id: CHEBI:9058 def: "A beta-D-glucoside that has formula C16H18O9." [] synonym: "6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one" RELATED [ChEBI:] synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTCGCCQZOUMJJ-YMILTQATBT" RELATED InChIKey [ChEBI:] synonym: "Scopolin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:531-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C01527 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:17488 ! scopoletin [Term] id: CHEBI:16066 name: 11-cis-retinal alt_id: CHEBI:11311 alt_id: CHEBI:19119 alt_id: CHEBI:727 def: "A retinal that has formula C20H28O." [] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC:] synonym: "11-cis-retinal" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-Retinal" EXACT [KEGG COMPOUND:] synonym: "11-cis-retinal" EXACT [ChEBI:] synonym: "11-cis-Retinene" RELATED [KEGG COMPOUND:] synonym: "11-cis-retinene" RELATED [ChEBI:] synonym: "11-cis-Vitamin A aldehyde" RELATED [KEGG COMPOUND:] synonym: "11-cis-vitamin A aldehyde" RELATED [ChEBI:] synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYCYZXNIZJOKI-IOUUIBBYBU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02110 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01090003 "LIPID MAPS instance" is_a: CHEBI:15035 ! retinal [Term] id: CHEBI:16067 name: 1D-myo-inositol 1,4,5,6-tetrakisphosphate alt_id: CHEBI:11362 alt_id: CHEBI:129456 alt_id: CHEBI:811 def: "A myo-inositol tetrakisphosphate that has formula C6H16O18P4." [] synonym: "1D-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1/f/h9-10,12-13,15-16,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRVYFOANPDTYBY-MOEMUPEFDE" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3116166 "Beilstein Registry Number" xref: KEGG COMPOUND:C11555 "KEGG COMPOUND" is_a: CHEBI:25449 ! myo-inositol tetrakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:16068 name: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid alt_id: CHEBI:11654 alt_id: CHEBI:1273 alt_id: CHEBI:19773 alt_id: CHEBI:622557 def: "A dihydroxybenzoic acid that has formula C14H10O8." [] synonym: "2,4DiOH-6(2,4DiOHBenAcid)BenzAcid" RELATED [ChemIDplus:] synonym: "2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Protocatechoylphloroglucinolcarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-Protocatechuoyl phloroglucinolcarboxylate" RELATED [ChemIDplus:] synonym: "C14H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXIELRCPYIEQI-LILDFLRNCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1c(O)cc(O)cc1OC(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:3005017 "Beilstein Registry Number" xref: ChemIDplus:30048-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C04524 "KEGG COMPOUND" is_a: CHEBI:23778 ! dihydroxybenzoic acid is_a: CHEBI:36054 ! benzoate ester [Term] id: CHEBI:16069 name: 1H-imidazole alt_id: CHEBI:113355 alt_id: CHEBI:24772 alt_id: CHEBI:5872 def: "Imidazole tautomer which has the migrating hydrogen at position 1." [] synonym: "1,3-diaza-2,4-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-diazole" RELATED [ChEBI:] synonym: "1,3-Diazole" RELATED [KEGG COMPOUND:] synonym: "1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glyoxaline" RELATED [KEGG COMPOUND:] synonym: "Him" RELATED [IUPAC:] synonym: "IMD" RELATED [ChemIDplus:] synonym: "Imidazol" RELATED [ChEBI:] synonym: "imidazole" RELATED [IUPAC:] synonym: "Imidazole" RELATED [KEGG COMPOUND:] synonym: "iminazole" RELATED [ChemIDplus:] synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=RAXXELZNTBOGNW-JLSKMEETCJ" RELATED InChIKey [ChEBI:] synonym: "miazole" RELATED [ChemIDplus:] synonym: "N,N'-1,2-ethenediylmethanimidamide" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-vinyleneformamidine" RELATED [NIST Chemistry WebBook:] synonym: "pyrro[b]monazole" RELATED [ChemIDplus:] xref: Beilstein:103853 "Beilstein Registry Number" xref: ChemIDplus:288-32-4 "CAS Registry Number" xref: Gmelin:1417 "Gmelin Registry Number" xref: KEGG COMPOUND:288-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C01589 "KEGG COMPOUND" xref: NIST Chemistry WebBook:288-32-4 "CAS Registry Number" xref: Patent:US3255200 "Patent" is_a: CHEBI:14434 ! imidazole is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene relationship: is_conjugate_acid_of CHEBI:30366 ! imidazolide relationship: is_conjugate_base_of CHEBI:50059 ! imidazolium ion relationship: is_tautomer_of CHEBI:51802 ! 4H-imidazole [Term] id: CHEBI:16070 name: 1,5-anhydro-D-glucitol alt_id: CHEBI:11176 alt_id: CHEBI:18943 alt_id: CHEBI:334381 alt_id: CHEBI:40816 alt_id: CHEBI:550 def: "An anhydro sugar that has formula C6H12O5." [] synonym: "(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-Anhydro-D-glucitol" EXACT [KEGG COMPOUND:] synonym: "1,5-anhydro-D-glucitol" EXACT [ChEBI:] synonym: "1,5-Anhydro-D-sorbitol" RELATED [KEGG COMPOUND:] synonym: "1,5-anhydro-D-sorbitol" RELATED [ChEBI:] synonym: "1,5-Anhydroglucitol" RELATED [KEGG COMPOUND:] synonym: "1,5-anhydroglucitol" RELATED [ChEBI:] synonym: "1,5-ANHYDROSORBITOL" RELATED [PDBeChem:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPCAJMNYNOGXPB-SLPGGIOYBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:154-58-5 "CAS Registry Number" xref: KEGG COMPOUND:154-58-5 "CAS Registry Number" xref: KEGG COMPOUND:C07326 "KEGG COMPOUND" xref: PDBeChem:ASO "PDBeChem" is_a: CHEBI:22558 ! anhydro sugar relationship: has_functional_parent CHEBI:17924 ! D-glucitol [Term] id: CHEBI:16072 name: maleimide alt_id: CHEBI:14560 alt_id: CHEBI:474973 alt_id: CHEBI:6654 def: "A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure." [] synonym: "1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Pyrroledione" RELATED [KEGG COMPOUND:] synonym: "C4H3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PEEHTFAAVSWFBL-JSWHHWTPCS" RELATED InChIKey [ChEBI:] synonym: "Maleimide" EXACT [KEGG COMPOUND:] synonym: "O=C1NC(=O)C=C1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:541-59-3 "CAS Registry Number" xref: KEGG COMPOUND:C07272 "KEGG COMPOUND" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:55417 ! maleimides relationship: has_functional_parent CHEBI:18300 ! maleic acid relationship: has_parent_hydride CHEBI:19203 ! 1H-pyrrole [Term] id: CHEBI:16073 name: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:12553 alt_id: CHEBI:21598 alt_id: CHEBI:7185 is_a: CHEBI:26186 ! polyprenyl phospho oligosaccharide [Term] id: CHEBI:16074 name: 5beta-cholestan-3-one alt_id: CHEBI:12177 alt_id: CHEBI:20665 alt_id: CHEBI:206809 alt_id: CHEBI:2146 def: "A 3-oxo steroid that has formula C27H46O." [] synonym: "5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestan-3-one" EXACT [ChEBI:] synonym: "5beta-Cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Coprostan-3-one" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PESKGJQREUXSRR-JDIFZLMIBL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:601-53-6 "CAS Registry Number" xref: KEGG COMPOUND:C03091 "KEGG COMPOUND" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:16076 name: 11alpha-hydroxyprogesterone alt_id: CHEBI:11315 alt_id: CHEBI:19128 alt_id: CHEBI:731 def: "A 11alpha-hydroxy steroid that has formula C21H30O3." [] synonym: "(11alpha)-11-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "4-pregnen-11alpha-ol-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFZHCUBIASXHPK-QJSKAATBBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2224223 "Beilstein Registry Number" xref: ChemIDplus:80-75-1 "CAS Registry Number" xref: KEGG COMPOUND:80-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C03747 "KEGG COMPOUND" xref: NIST Chemistry WebBook:80-75-1 "CAS Registry Number" is_a: CHEBI:19129 ! 11alpha-hydroxy steroid relationship: has_functional_parent CHEBI:17026 ! progesterone [Term] id: CHEBI:16077 name: D-glucopyranose 1-phosphate alt_id: CHEBI:12967 alt_id: CHEBI:21001 alt_id: CHEBI:4169 def: "A D-glucose monophosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-D-glucopyranose" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cori ester" RELATED [KEGG COMPOUND:] synonym: "D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-GJYIKKEDDK" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1348659 "Beilstein Registry Number" xref: KEGG COMPOUND:C00103 "KEGG COMPOUND" is_a: CHEBI:21006 ! D-glucose monophosphate relationship: has_functional_parent CHEBI:17634 ! D-glucose relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose [Term] id: CHEBI:16078 name: ferricytochrome b-561 alt_id: CHEBI:14236 alt_id: CHEBI:5023 synonym: "ferricytochrome b-561" EXACT [UniProt:] synonym: "Ferricytochrome b-561" EXACT [KEGG COMPOUND:] synonym: "ferricytochrome b561" RELATED [ChEBI:] xref: KEGG COMPOUND:C05305 "KEGG COMPOUND" is_a: CHEBI:38555 ! cytochrome b-561 is_a: CHEBI:5022 ! ferricytochrome b [Term] id: CHEBI:16079 name: benzyl 2-methyl-3-oxobutanoate alt_id: CHEBI:13887 alt_id: CHEBI:22741 alt_id: CHEBI:3052 def: "A beta-ketoester that has formula C12H14O3." [] synonym: "benzyl 2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl 2-methyl-3-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "C12H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(C)=O)C(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OKNHVWOSKITDKX-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04000 "KEGG COMPOUND" is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:51849 ! beta-ketoester [Term] id: CHEBI:16080 name: gamma-amino-beta-hydroxybutyric acid alt_id: CHEBI:1780 alt_id: CHEBI:20311 alt_id: CHEBI:250345 def: "A gamma-amino acid that has formula C4H9NO3." [] synonym: "3-hydroxy-GABA" RELATED [ChemIDplus:] synonym: "4-amino-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-3-hydroxybutanoic acid" RELATED [KEGG COMPOUND:] synonym: "4-amino-3-hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "GABOB" RELATED [KEGG COMPOUND:] synonym: "gamma-amino-beta-hydroxybutyric acid" EXACT [UniProt:] synonym: "gamma-Amino-beta-hydroxybutyric acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=YQGDEPYYFWUPGO-QDQILVOLCR" RELATED InChIKey [ChEBI:] synonym: "NCC(O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1721708 "Beilstein Registry Number" xref: Beilstein:1752568 "Beilstein Registry Number" xref: ChemIDplus:352-21-6 "CAS Registry Number" xref: KEGG COMPOUND:352-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C03678 "KEGG COMPOUND" is_a: CHEBI:33707 ! gamma-amino acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:11955 ! 4-amino-3-hydroxybutanoate [Term] id: CHEBI:16081 name: dTDP-L-dihydrostreptose alt_id: CHEBI:10524 alt_id: CHEBI:14088 alt_id: CHEBI:23553 def: "A dTDP-sugar that has formula C16H26N2O15P2." [] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:] synonym: "dTDP-L-dihydrostreptose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/t8-,9-,10+,11+,12-,14?,16+/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=LOULRGSWJAXPFN-LEZSHLCZDP" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-{3-[5-deoxy-3-C-(hydroxymethyl)-L-lyxofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03442 "KEGG COMPOUND" is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:16082 name: UDP-alpha-D-xylose alt_id: CHEBI:13490 alt_id: CHEBI:22105 alt_id: CHEBI:9813 def: "A UDP-sugar that has formula C14H22N2O16P2." [] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1/f/h15,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-ZFROKUESDS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Udp xylose" RELATED [ChemIDplus:] synonym: "UDP-alpha-D-xylose" EXACT [KEGG COMPOUND:] synonym: "UDP-D-xylose" RELATED [KEGG COMPOUND:] synonym: "UDPxylose" RELATED [KEGG COMPOUND:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate xylose" RELATED [ChemIDplus:] xref: ChemIDplus:3616-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C00190 "KEGG COMPOUND" is_a: CHEBI:17297 ! UDP-sugar [Term] id: CHEBI:16083 name: (S)-3-(indol-3-yl)-2-oxobutyric acid alt_id: CHEBI:12415 alt_id: CHEBI:18771 alt_id: CHEBI:18772 alt_id: CHEBI:443 def: "A 3-(indol-3-yl)-2-oxobutyric acid that has formula C12H11NO3." [] synonym: "(3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-beta-Methylindolepyruvate" RELATED [KEGG COMPOUND:] synonym: "(S)-beta-methylindolepyruvic acid" RELATED [ChEBI:] synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSANSNPZLCXLRK-SFWFJMMGDW" RELATED InChIKey [ChEBI:] xref: Beilstein:477499 "Beilstein Registry Number" xref: KEGG COMPOUND:C03914 "KEGG COMPOUND" is_a: CHEBI:28549 ! 3-(indol-3-yl)-2-oxobutyric acid [Term] id: CHEBI:16084 name: beta-D-fructofuranose 6-phosphate alt_id: CHEBI:10375 alt_id: CHEBI:12352 alt_id: CHEBI:22768 alt_id: CHEBI:42378 def: "A D-fructose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fructose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "FRUCTOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-ROOSZTBWDI" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2334545 "Beilstein Registry Number" xref: KEGG COMPOUND:C05345 "KEGG COMPOUND" xref: PDBeChem:F6P "PDBeChem" is_a: CHEBI:15946 ! D-fructose 6-phosphate relationship: has_functional_parent CHEBI:28645 ! beta-D-fructofuranose [Term] id: CHEBI:16085 name: UDP-alpha-D-galacturonic acid alt_id: CHEBI:22101 alt_id: CHEBI:9812 def: "A UDP-D-galacturonic acid that has formula C15H22N2O18P2." [] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-LYUPKRPEDU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "UDP-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "UDPgalacturonate" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-(alpha-D-galactopyranosyluronic acid pyrophosphate)" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(alpha-D-galactopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:50722-58-2 "CAS Registry Number" xref: KEGG COMPOUND:C00617 "KEGG COMPOUND" is_a: CHEBI:13488 ! UDP-D-galacturonic acid relationship: has_functional_parent CHEBI:33885 ! alpha-D-galacturonic acid [Term] id: CHEBI:16086 name: mycothione alt_id: CHEBI:14627 alt_id: CHEBI:59603 alt_id: CHEBI:7041 def: "The disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol." [] synonym: "(2R,2'R)-3,3'-disulfanediylbis{2-(acetylamino)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}tetrahydro-2H-pyran-3-yl]propanamide}" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H58N4O24S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1/f/h35-38H" RELATED InChI [ChEBI:] synonym: "InChIKey=YKSIHFDRGQQOCJ-IPOCFWMPDS" RELATED InChIKey [ChEBI:] synonym: "MSSM" RELATED [ChEBI:] synonym: "Mycothione" EXACT [KEGG COMPOUND:] xref: Beilstein:6953243 "Beilstein Registry Number" xref: KEGG COMPOUND:C11502 "KEGG COMPOUND" xref: KEGG GLYCAN:G11175 "KEGG GLYCAN" is_a: CHEBI:35489 ! organic disulfide relationship: has_functional_parent CHEBI:16768 ! mycothiol [Term] id: CHEBI:16087 name: isocitrate(3-) alt_id: CHEBI:14465 alt_id: CHEBI:24884 alt_id: CHEBI:549449 def: "A tricarboxylate that has formula C6H5O7." [] synonym: "1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxytricarballylate" RELATED [ChEBI:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/fC6H5O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-ZXJIINKMCF" RELATED InChIKey [ChEBI:] synonym: "OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3971277 "Beilstein Registry Number" xref: ChEBI:C00311 "KEGG COMPOUND" xref: Gmelin:329802 "Gmelin Registry Number" is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:30887 ! isocitric acid relationship: is_conjugate_base_of CHEBI:36453 ! isocitrate(2-) [Term] id: CHEBI:16089 name: 6-deoxyerythronolide B alt_id: CHEBI:12213 alt_id: CHEBI:20715 alt_id: CHEBI:2182 alt_id: CHEBI:41952 def: "An erythronolide that has formula C21H38O6." [] synonym: "(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,11-Trihydroxyerythranolid-9-one" RELATED [ChemIDplus:] synonym: "6,12-Dideoxy-erythronolide A" RELATED [ChemIDplus:] synonym: "6-Deoxyerythronolide B" EXACT [KEGG COMPOUND:] synonym: "6-DEOXYERYTHRONOLIDE B" EXACT [PDBeChem:] synonym: "C21H38O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQZOLNNEQAKEHT-IBBGRPSABV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15797-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C03240 "KEGG COMPOUND" xref: LIPID MAPS:LMPK04000002 "LIPID MAPS instance" xref: PDBeChem:DEB "PDBeChem" is_a: CHEBI:23955 ! erythronolide [Term] id: CHEBI:16091 name: dolichol alt_id: CHEBI:14190 alt_id: CHEBI:23877 alt_id: CHEBI:4686 def: "Any one of a group of prenol derivatives made up of varying numbers of isoprene units terminating in an alpha-saturated isoprenoid group, containing an alcohol functional group." [] synonym: "2,3-dihydropolyprenol" RELATED [IUBMB:] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-hydroxy-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dolichol" EXACT [KEGG COMPOUND:] synonym: "dolichols" EXACT IUPAC_NAME [IUPAC:] synonym: "dolichols" RELATED [ChEBI:] xref: KEGG COMPOUND:C00381 "KEGG COMPOUND" is_a: CHEBI:24913 ! isoprenoid relationship: has_functional_parent CHEBI:26244 ! prenols [Term] id: CHEBI:16092 name: isoquinoline alt_id: CHEBI:109887 alt_id: CHEBI:14479 alt_id: CHEBI:24920 alt_id: CHEBI:43484 alt_id: CHEBI:6051 def: "An ortho-fused heteroarene that has formula C9H7N." [] synonym: "2-benzazine" RELATED [ChEBI:] synonym: "2-Benzazine" RELATED [KEGG COMPOUND:] synonym: "Benzo[c]pyridine" RELATED [KEGG COMPOUND:] synonym: "c1ccc2cnccc2c1" RELATED SMILES [ChEBI:] synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWJUIBRHMBBTKR-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Isochinolin" RELATED [NIST Chemistry WebBook:] synonym: "isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "ISOQUINOLINE" EXACT [PDBeChem:] synonym: "Isoquinoline" EXACT [KEGG COMPOUND:] xref: Beilstein:107549 "Beilstein Registry Number" xref: ChemIDplus:119-65-3 "CAS Registry Number" xref: Gmelin:3676 "Gmelin Registry Number" xref: KEGG COMPOUND:119-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C06323 "KEGG COMPOUND" xref: NIST Chemistry WebBook:119-65-3 "CAS Registry Number" xref: PDBeChem:ISQ "PDBeChem" is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:16093 name: 2-methylene-3-methylsuccinic acid alt_id: CHEBI:11620 alt_id: CHEBI:14601 alt_id: CHEBI:19698 alt_id: CHEBI:6878 synonym: "2-methyl-3-methylidenebutanedoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylene-3-methylsuccinate" RELATED [KEGG COMPOUND:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHMLDRUVYBGK-AUDIXQRPCF" RELATED InChIKey [ChEBI:] synonym: "Methylitaconate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02295 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:16094 name: thiosulfate(2-) alt_id: CHEBI:15242 alt_id: CHEBI:45922 alt_id: CHEBI:9569 def: "A sulfur oxide that has formula O3S2." [] synonym: "[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO3S](2-)" RELATED [IUPAC:] synonym: "Hyposulfite" RELATED [KEGG COMPOUND:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO3S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-WRDPFLNKCH" RELATED InChIKey [ChEBI:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "S2O3(2-)" RELATED [IUPAC:] synonym: "sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRATHIONATE" RELATED [PDBeChem:] synonym: "thiosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiosulfate" RELATED [KEGG COMPOUND:] synonym: "thiosulfate ion(2-)" RELATED [ChemIDplus:] synonym: "thiosulphate" RELATED [ChemIDplus:] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(2-)" RELATED [IUPAC:] synonym: "trioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14383-50-7 "CAS Registry Number" xref: Gmelin:2031 "Gmelin Registry Number" xref: PDBeChem:THJ "PDBeChem" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:33541 ! thiosulfate(1-) [Term] id: CHEBI:16095 name: sepiapterin alt_id: CHEBI:15080 alt_id: CHEBI:26647 alt_id: CHEBI:9113 def: "A pterin that has formula C9H11N5O3." [] synonym: "1-(2-amino-7,8-dihydro-4-hydroxypteridine-6-yl)-2-hydroxypropan-1-one" RELATED [IUBMB:] synonym: "2-amino-6-(2-hydroxypropanoyl)-7,8-dihydropteridin-4(3H)-one" RELATED [ChEBI:] synonym: "2-amino-6-lactoyl-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VPVOXUSPXFPWBN-JFOIYUNLCR" RELATED InChIKey [ChEBI:] synonym: "Sepiapterin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:17094-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C00835 "KEGG COMPOUND" is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:16096 name: palmatine alt_id: CHEBI:14728 alt_id: CHEBI:25833 alt_id: CHEBI:441112 alt_id: CHEBI:7895 def: "A berberine alkaloid that has formula C21H22NO4." [] synonym: "2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium" RELATED [KEGG COMPOUND:] synonym: "7,8,13,13a-tetrahydro-2,3,9,10-tetramethoxyberbinium" RELATED [ChemIDplus:] synonym: "berbericinine" RELATED [ChemIDplus:] synonym: "C21H22NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUCQEUCGKKTEBI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O,O-dimethyldemethyleneberberine" RELATED [ChemIDplus:] synonym: "Palmatine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1555498 "Beilstein Registry Number" xref: ChemIDplus:3486-67-7 "CAS Registry Number" xref: KEGG COMPOUND:3486-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C05315 "KEGG COMPOUND" is_a: CHEBI:22754 ! berberine alkaloid [Term] id: CHEBI:16097 name: GDP-6-deoxy-alpha-D-talose alt_id: CHEBI:13331 alt_id: CHEBI:21157 alt_id: CHEBI:5218 def: "A GDP-hexose that has formula C16H25N5O15P2." [] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "GDP-6-deoxy-D-talose" RELATED [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-KRIGLMJYDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02977 "KEGG COMPOUND" is_a: CHEBI:21167 ! GDP-hexose [Term] id: CHEBI:16098 name: 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:11937 alt_id: CHEBI:1773 alt_id: CHEBI:20292 def: "A (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde that has formula C9H11NO6." [] synonym: "(2E,4Z)-4-(L-alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [ChEBI:] synonym: "(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEGJFDTWWXQES-LFFXOZHPDA" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(=C\\C=O)\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04796 "KEGG COMPOUND" is_a: CHEBI:18634 ! (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde [Term] id: CHEBI:16099 name: 4'-O-beta-D-glucosyl-cis-p-coumaric acid alt_id: CHEBI:11913 alt_id: CHEBI:1735 alt_id: CHEBI:20253 def: "A 4-O-beta-D-glucosyl-4-coumaric acid that has formula C15H18O8." [] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-OHHFSSLKDU" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7170003 "Beilstein Registry Number" xref: KEGG COMPOUND:C06739 "KEGG COMPOUND" is_a: CHEBI:17335 ! 4-O-beta-D-glucosyl-4-coumaric acid relationship: is_conjugate_acid_of CHEBI:47892 ! 4'-O-beta-D-glucosyl-cis-p-coumarate [Term] id: CHEBI:16100 name: 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:11156 alt_id: CHEBI:18889 alt_id: CHEBI:504 def: "A cyclohexadienecarboxylic acid that has formula C8H10O4." [] synonym: "1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=CC(O)C1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LHEBXDITPBTHSR-KZFATGLACC" RELATED InChIKey [ChEBI:] xref: ChEBI:c0252 "UM-BBD compID" xref: KEGG COMPOUND:C06731 "KEGG COMPOUND" is_a: CHEBI:23468 ! cyclohexadienecarboxylic acid [Term] id: CHEBI:16101 name: ethylbenzene alt_id: CHEBI:14229 alt_id: CHEBI:23999 alt_id: CHEBI:422259 alt_id: CHEBI:45136 alt_id: CHEBI:4898 def: "An alkylbenzene that has formula C8H10." [] synonym: "Aethylbenzol" RELATED [ChEBI:] synonym: "alpha-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "ethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylbenzene" EXACT [KEGG COMPOUND:] synonym: "Ethylbenzol" RELATED [KEGG COMPOUND:] synonym: "Ethylenzene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Phenylethane" RELATED [KEGG COMPOUND:] synonym: "PHENYLETHANE" RELATED [PDBeChem:] xref: Beilstein:1901871 "Beilstein Registry Number" xref: Gmelin:2990 "Gmelin Registry Number" xref: KEGG COMPOUND:100-41-4 "CAS Registry Number" xref: KEGG COMPOUND:C07111 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-41-4 "CAS Registry Number" xref: PDBeChem:PYL "PDBeChem" xref: UM-BBD:c0116 "UM-BBD compID" is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:16104 name: 3-(2-hydroxyphenyl)propanoic acid alt_id: CHEBI:1422 alt_id: CHEBI:19921 alt_id: CHEBI:19922 synonym: "2-hydroxybenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3-(2-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-Hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJBDUOMQLFKVQC-WXRBYKJCCX" RELATED InChIKey [ChEBI:] synonym: "melilotic acid" RELATED [ChEBI:] synonym: "o-Hydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "OC(=O)CCc1ccccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:1681601 "Beilstein Registry Number" xref: ChEBI:c0398 "UM-BBD compID" xref: ChemIDplus:495-78-3 "CAS Registry Number" xref: KEGG COMPOUND:495-78-3 "CAS Registry Number" xref: KEGG COMPOUND:C01198 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:46957 ! 3-(2-hydroxyphenyl)propanoate [Term] id: CHEBI:16106 name: 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:11437 alt_id: CHEBI:19344 alt_id: CHEBI:905 def: "A 5-oxo-2-furylacetic acid that has formula C6H4Cl2O4." [] synonym: "(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid" EXACT [UniProt:] synonym: "3,5-dichloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNYNGUYSDYOCLB-BGGKNDAXCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1(Cl)OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04625 "KEGG COMPOUND" is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:16108 name: glycerone phosphate alt_id: CHEBI:14341 alt_id: CHEBI:14342 alt_id: CHEBI:24355 alt_id: CHEBI:39571 alt_id: CHEBI:5454 def: "A member of the glycerone phosphates that has formula C3H7O6P." [] synonym: "1,3-Dihydroxy-2-propanone monodihydrogen phosphate" RELATED [ChemIDplus:] synonym: "1-Hydroxy-3-(phosphonooxy)acetone" RELATED [ChemIDplus:] synonym: "2-Propanone, 1-hydroxy-3-(phosphonooxy)-" RELATED [ChemIDplus:] synonym: "3-hydroxy-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-oxopropyl phosphate" RELATED [IUBMB:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "DHAP" RELATED [ChEBI:] synonym: "Dihydroxyacetone phosphate" RELATED [KEGG COMPOUND:] synonym: "Glycerone phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNGACRATGGDKBX-ZDKSUBDRCM" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1708891 "Beilstein Registry Number" xref: ChemIDplus:57-04-5 "CAS Registry Number" xref: KEGG COMPOUND:C00111 "KEGG COMPOUND" is_a: CHEBI:24356 ! glycerone phosphates relationship: has_functional_parent CHEBI:16016 ! glycerone [Term] id: CHEBI:16109 name: propane-1,3-diol alt_id: CHEBI:14902 alt_id: CHEBI:26286 alt_id: CHEBI:44868 alt_id: CHEBI:615025 alt_id: CHEBI:8471 def: "A member of the propane-1,3-diols that has formula C3H8O2." [] synonym: "1,3-dihydroxypropane" RELATED [ChemIDplus:] synonym: "1,3-PROPANDIOL" RELATED [PDBeChem:] synonym: "1,3-Propanediol" RELATED [KEGG COMPOUND:] synonym: "2-(hydroxymethyl)ethanol" RELATED [ChemIDplus:] synonym: "beta-propylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YPFDHNVEDLHUCE-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "OCCCO" RELATED SMILES [ChEBI:] synonym: "omega-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Propane-1,3-diol" EXACT [KEGG COMPOUND:] synonym: "Trimethylene glycol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:504-63-2 "CAS Registry Number" xref: KEGG COMPOUND:504-63-2 "CAS Registry Number" xref: KEGG COMPOUND:C02457 "KEGG COMPOUND" xref: NIST Chemistry WebBook:504-63-2 "CAS Registry Number" xref: PDBeChem:PDO "PDBeChem" is_a: CHEBI:26287 ! propane-1,3-diols [Term] id: CHEBI:16110 name: 1,2-diacyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11148 alt_id: CHEBI:11753 alt_id: CHEBI:1681 alt_id: CHEBI:18878 alt_id: CHEBI:20200 alt_id: CHEBI:23660 alt_id: CHEBI:26029 alt_id: CHEBI:44694 alt_id: CHEBI:8128 def: "A glycerol phosphatide (phosphoglyceride, glycerophospholipid) in which the hydroxyl group of choline is esterified to the phosphate group of phosphatidic acid." [] synonym: "(3-sn-phosphatidyl)choline" RELATED [CBN:] synonym: "1,2-diacyl-sn-glycero-3-phosphocholine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "1,2-diacyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "C10H19NO8PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:] synonym: "Lecithin" RELATED [KEGG COMPOUND:] synonym: "lecithins" RELATED [ChemIDplus:] synonym: "PC" RELATED [ChEBI:] synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylcholine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:8002-43-5 "CAS Registry Number" xref: CiteXplore:3196084 "PubMed citation" xref: KEGG COMPOUND:8002-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C00157 "KEGG COMPOUND" xref: PDBeChem:PC1 "PDBeChem" is_a: CHEBI:49183 ! phosphatidylcholine relationship: is_conjugate_acid_of CHEBI:57643 ! 1,2-diacyl-sn-glycero-3-phosphocholine(1-) [Term] id: CHEBI:16111 name: nonane-4,6-dione alt_id: CHEBI:14664 alt_id: CHEBI:25577 alt_id: CHEBI:7615 def: "A nonanone that has formula C9H16O2." [] synonym: "C9H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDYWPVCQPUPOJV-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "nonane-4,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonane-4,6-dione" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02445 "KEGG COMPOUND" is_a: CHEBI:25579 ! nonanone [Term] id: CHEBI:16112 name: chlorogenic acid alt_id: CHEBI:13972 alt_id: CHEBI:146995 alt_id: CHEBI:23145 alt_id: CHEBI:3625 def: "A tannin that has formula C16H18O9." [] synonym: "(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-Dihydroxycinnamoyl)quinic acid" RELATED [ChemIDplus:] synonym: "3-Caffeoylquinic acid" RELATED [ChemIDplus:] synonym: "3-O-Caffeoylquinic acid" RELATED [ChemIDplus:] synonym: "5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid" RELATED [ChemIDplus:] synonym: "[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [ChEBI:] synonym: "C16H18O9" RELATED FORMULA [ChEBI:] synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorogenate" RELATED [KEGG COMPOUND:] synonym: "Chlorogenic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRJTMFETXNAD-JYPINXKLDS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:327-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C00852 "KEGG COMPOUND" is_a: CHEBI:26848 ! tannin [Term] id: CHEBI:16113 name: cholesterol alt_id: CHEBI:13982 alt_id: CHEBI:23204 alt_id: CHEBI:244591 alt_id: CHEBI:282921 alt_id: CHEBI:3659 alt_id: CHEBI:385552 alt_id: CHEBI:413129 alt_id: CHEBI:41564 def: "A cholestanoid that has formula C27H46O." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholest-5-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Cholesterin" RELATED [NIST Chemistry WebBook:] synonym: "CHOLESTEROL" EXACT [PDBeChem:] synonym: "Cholesterol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVYWMOMLDIMFJA-DPAQBDIFBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2060565 "Beilstein Registry Number" xref: ChemIDplus:57-88-5 "CAS Registry Number" xref: Gmelin:550297 "Gmelin Registry Number" xref: KEGG COMPOUND:57-88-5 "CAS Registry Number" xref: KEGG COMPOUND:C00187 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:57-88-5 "CAS Registry Number" xref: PDBeChem:CLR "PDBeChem" is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:16114 name: medicarpin alt_id: CHEBI:14576 alt_id: CHEBI:18492 alt_id: CHEBI:25177 def: "A benzofurochromene that has formula C16H14O4." [] synonym: "(6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2c][1]benzopyran-3-ol" RELATED [ChEBI:] synonym: "9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2C3COc4cc(O)ccc4C3Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSRJSISNDPOJOP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1322055 "Beilstein Registry Number" is_a: CHEBI:38834 ! benzofurochromene relationship: has_role CHEBI:26115 ! phytoalexin [Term] id: CHEBI:16116 name: 3-hydroxy-4-methylanthranilic acid alt_id: CHEBI:1527 synonym: "2-amino-3-hydroxy-4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Cresotic acid, 2-amino-" RELATED [ChemIDplus:] synonym: "4-Methyl-3-hydroxyanthranilic acid" RELATED [ChemIDplus:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C(O)=O)c(N)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=OYZONAXDAWHDMN-WXRBYKJCCA" RELATED InChIKey [ChEBI:] xref: Beilstein:2363060 "Beilstein Registry Number" xref: ChemIDplus:552-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C03986 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:36558 ! 3-hydroxy-4-methylanthranilate [Term] id: CHEBI:16117 name: beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group alt_id: CHEBI:10387 alt_id: CHEBI:12361 alt_id: CHEBI:22785 synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyl" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [UniProt:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04750 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:16118 name: berberine alt_id: CHEBI:13893 alt_id: CHEBI:166831 alt_id: CHEBI:22753 alt_id: CHEBI:3066 alt_id: CHEBI:41098 def: "A berberine alkaloid that has formula C20H18NO4." [] synonym: "7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium" RELATED [IUPAC:] synonym: "9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium" RELATED [ChEBI:] synonym: "9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Berberin" RELATED [ChemIDplus:] synonym: "BERBERINE" EXACT [PDBeChem:] synonym: "Berberine" EXACT [KEGG COMPOUND:] synonym: "C20H18NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBHILYKTIRIUTE-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Umbellatine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:2086-83-1 "CAS Registry Number" xref: ChemIDplus:3570374 "Beilstein Registry Number" xref: KEGG COMPOUND:2086-83-1 "CAS Registry Number" xref: KEGG COMPOUND:C00757 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2086-83-1 "CAS Registry Number" xref: PDBeChem:BER "PDBeChem" is_a: CHEBI:22754 ! berberine alkaloid [Term] id: CHEBI:16119 name: shikimic acid alt_id: CHEBI:146711 alt_id: CHEBI:26662 alt_id: CHEBI:26664 alt_id: CHEBI:45740 alt_id: CHEBI:9133 def: "A cyclohexenecarboxylic acid that has formula C7H10O5." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "[3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXOHGGNKMLTUBP-UKFXSSDPDI" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Shikimate" RELATED [KEGG COMPOUND:] synonym: "Shikimic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:2210055 "Beilstein Registry Number" xref: ChemIDplus:138-59-0 "CAS Registry Number" xref: KEGG COMPOUND:138-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C00493 "KEGG COMPOUND" xref: NIST Chemistry WebBook:138-59-0 "CAS Registry Number" xref: PDBeChem:SKM "PDBeChem" is_a: CHEBI:23483 ! cyclohexenecarboxylic acid is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:36208 ! shikimate [Term] id: CHEBI:1612 name: 3-O-(3,6-anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate is_a: CHEBI:37909 ! oligosaccharide sulfate [Term] id: CHEBI:16120 name: 5-oxopentanoate alt_id: CHEBI:12156 alt_id: CHEBI:14323 alt_id: CHEBI:20623 alt_id: CHEBI:24328 def: "A 5-oxo monocarboxylic acid anion that has formula C5H7O3." [] synonym: "5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxovalerate" RELATED [ChEBI:] synonym: "[H]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBKPPDYGFUZOAJ-SLYSZZATCH" RELATED InChIKey [ChEBI:] xref: ChEBI:C03273 "KEGG COMPOUND" is_a: CHEBI:25798 ! oxopentanoate is_a: CHEBI:26643 ! semialdehyde is_a: CHEBI:35975 ! 5-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:39153 ! 5-oxopentanoic acid [Term] id: CHEBI:16121 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:12558 alt_id: CHEBI:16156 alt_id: CHEBI:21512 alt_id: CHEBI:21578 alt_id: CHEBI:7118 synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)(O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-GalNAc-(1->4)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:] xref: KEGG COMPOUND:C04924 "KEGG COMPOUND" xref: KEGG GLYCAN:G00176 "KEGG GLYCAN" is_a: CHEBI:36541 ! sialotriaosylceramide relationship: is_conjugate_acid_of CHEBI:57646 ! N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide anion [Term] id: CHEBI:16122 name: 3-(4-hydroxy-3,5-diiodophenyl)lactic acid alt_id: CHEBI:11722 alt_id: CHEBI:1426 alt_id: CHEBI:19927 def: "An organoiodine compound that has formula C9H8I2O4." [] synonym: "2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)lactate" RELATED [KEGG COMPOUND:] synonym: "3-(3,5-diiodo-4-hydroxyphenyl)lactic acid" RELATED [UniProt:] synonym: "C9H8I2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPJHINFPRQWKIH-YHMJCDSICH" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04367 "KEGG COMPOUND" is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:28358 ! lactic acid [Term] id: CHEBI:16123 name: 6-oxocineole alt_id: CHEBI:12225 alt_id: CHEBI:20748 alt_id: CHEBI:2228 def: "A cineole that has formula C10H16O2." [] synonym: "(-)-1,3,3-Trimethyl-2-oxabicyclo(2.2.1)octan-6-one" RELATED [ChemIDplus:] synonym: "(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one" RELATED [KEGG COMPOUND:] synonym: "(R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-one" RELATED [ChemIDplus:] synonym: "6-Oxocineole" EXACT [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCBAAZXPXFYPBE-OIBJUYFYBV" RELATED InChIKey [ChEBI:] xref: Beilstein:81893 "Beilstein Registry Number" xref: ChemIDplus:70222-88-7 "CAS Registry Number" xref: KEGG COMPOUND:70222-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C00848 "KEGG COMPOUND" is_a: CHEBI:23243 ! cineole [Term] id: CHEBI:16124 name: alpha-L-fucosyl-1,2-beta-D-galactosyl group alt_id: CHEBI:10292 alt_id: CHEBI:12334 alt_id: CHEBI:22459 synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranosyl" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fucosyl-1,2-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-L-fucosyl-1,2-beta-D-galactosyl-R" RELATED [UniProt:] synonym: "C12H21O9" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04467 "KEGG COMPOUND" is_a: CHEBI:22778 ! beta-D-galactosyl groups [Term] id: CHEBI:16125 name: hexadecan-1-ol alt_id: CHEBI:133254 alt_id: CHEBI:14396 alt_id: CHEBI:24538 alt_id: CHEBI:45015 alt_id: CHEBI:5696 def: "A fatty alcohol that has formula C16H34O." [] synonym: "1-cetanol" RELATED [ChemIDplus:] synonym: "1-Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "1-hexadecyl alcohol" RELATED [ChemIDplus:] synonym: "16-Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "C16H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "cetanol" RELATED [ChemIDplus:] synonym: "Cetyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Cetylalkohol" RELATED [ChEBI:] synonym: "hexadecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "HEXADECAN-1-OL" EXACT [PDBeChem:] synonym: "Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXWNKGSJHAJOGX-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "n-1-hexadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-hexadecyl alcohol" RELATED [ChemIDplus:] synonym: "Palmityl alcohol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:36653-82-4 "CAS Registry Number" xref: KEGG COMPOUND:36653-82-4 "CAS Registry Number" xref: KEGG COMPOUND:C00823 "KEGG COMPOUND" xref: LIPID MAPS:LMFA05000061 "LIPID MAPS instance" xref: NIST Chemistry WebBook:36653-82-4 "CAS Registry Number" xref: PDBeChem:PL3 "PDBeChem" is_a: CHEBI:24026 ! fatty alcohol [Term] id: CHEBI:16126 name: 3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine alt_id: CHEBI:11724 alt_id: CHEBI:1429 alt_id: CHEBI:19931 def: "A glucosamine oligosaccharide that has formula C14H21NO11." [] synonym: "3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [UniProt:] synonym: "C14H21NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1/f/h15,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-VYUKRAOLDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04794 "KEGG COMPOUND" is_a: CHEBI:22480 ! amino disaccharide is_a: CHEBI:22485 ! glucosamine oligosaccharide [Term] id: CHEBI:16128 name: dTDP-4-dehydro-6-deoxy-alpha-D-glucose alt_id: CHEBI:10510 alt_id: CHEBI:14081 alt_id: CHEBI:23542 synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-4-dehydro-6-deoxy-alpha-D-glucose" EXACT [KEGG COMPOUND:] synonym: "dTDP-4-oxo-6-deoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-UJTYDUPADK" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00687 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 ! dTDP-D-glucose [Term] id: CHEBI:16129 name: 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid alt_id: CHEBI:11338 alt_id: CHEBI:19171 alt_id: CHEBI:787 def: "A steroid glucosiduronic acid that has formula C32H45NO13." [] synonym: "17alpha-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "C32H45NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1/f/h33,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHYDXVJSMVVTCR-PIWJLRNTDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04806 "KEGG COMPOUND" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:17160 ! 17alpha-estradiol [Term] id: CHEBI:16130 name: DDT alt_id: CHEBI:11129 alt_id: CHEBI:116530 alt_id: CHEBI:18849 alt_id: CHEBI:472 def: "A chlorophenylethane that has formula C14H9Cl5." [] synonym: "1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD:] synonym: "1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-DDT" RELATED [ChemIDplus:] synonym: "alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "C14H9Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "clofenotane" RELATED [ChemIDplus:] synonym: "DDT" EXACT [KEGG COMPOUND:] synonym: "dichlorodiphenyltrichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YVGGHNCTFXOJCH-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "p,p'-DDT" RELATED [ChemIDplus:] synonym: "p,p'-dichlorodiphenyltrichloroethane" RELATED [ChemIDplus:] xref: ChemIDplus:1882657 "Beilstein Registry Number" xref: ChemIDplus:50-29-3 "CAS Registry Number" xref: Gmelin:509864 "Gmelin Registry Number" xref: KEGG COMPOUND:50-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C04623 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-29-3 "CAS Registry Number" xref: UM-BBD:c0384 "UM-BBD compID" is_a: CHEBI:23154 ! chlorophenylethane is_a: CHEBI:25705 ! organochlorine insecticide relationship: has_functional_parent CHEBI:28763 ! 4,4'-dichlorodiphenylmethane relationship: has_functional_parent CHEBI:39161 ! 1,1,1-trichloro-2,2-diphenylethane relationship: has_role CHEBI:39412 ! bridged diphenyl acaricide [Term] id: CHEBI:16131 name: 4-(hydroxymethyl)phenylhydrazine alt_id: CHEBI:12010 alt_id: CHEBI:1871 alt_id: CHEBI:20413 def: "A phenylhydrazine that has formula C7H10N2O." [] synonym: "(4-hydrazinophenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydrazinobenzenemethanol" RELATED [ChemIDplus:] synonym: "4-Hydroxymethylphenylhydrazine" RELATED [KEGG COMPOUND:] synonym: "C7H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BBJOGQWGYPHPCA-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "NNc1ccc(CO)cc1" RELATED SMILES [ChEBI:] synonym: "p-Hydroxymethylphenylhydrazine" RELATED [ChemIDplus:] xref: ChemIDplus:73454-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C03994 "KEGG COMPOUND" is_a: CHEBI:25996 ! phenylhydrazines [Term] id: CHEBI:16132 name: 2-deoxy-D-ribose 5-phosphate alt_id: CHEBI:1082 alt_id: CHEBI:11566 alt_id: CHEBI:19559 alt_id: CHEBI:42055 def: "A 2-deoxyribose 5-phosphate that has formula C5H11O7P." [] synonym: "2-deoxy-5-O-phosphono-D-erythro-pentose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-D-ribose 5-phosphate" EXACT [ChEBI:] synonym: "2-Deoxy-D-ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)CC=O" RELATED SMILES [ChEBI:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ALQNUOMIEBHXQG-VYRKTAQADQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00673 "KEGG COMPOUND" is_a: CHEBI:19565 ! 2-deoxyribose 5-phosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:16133 name: cyclopentanol alt_id: CHEBI:14057 alt_id: CHEBI:168021 alt_id: CHEBI:23494 alt_id: CHEBI:4022 def: "A member of the cyclopentanols that has formula C5H10O." [] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclopentanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclopentanol" EXACT [KEGG COMPOUND:] synonym: "Cyclopentyl alcohol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XCIXKGXIYUWCLL-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "OC1CCCC1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:96-41-3 "CAS Registry Number" xref: KEGG COMPOUND:C02020 "KEGG COMPOUND" is_a: CHEBI:23495 ! cyclopentanols [Term] id: CHEBI:16134 name: ammonia alt_id: CHEBI:13405 alt_id: CHEBI:13406 alt_id: CHEBI:13407 alt_id: CHEBI:13771 alt_id: CHEBI:22533 alt_id: CHEBI:44269 alt_id: CHEBI:44284 alt_id: CHEBI:44404 alt_id: CHEBI:7434 def: "An azane that has formula H3N." [] synonym: "[H]N([H])[H]" RELATED SMILES [ChEBI:] synonym: "[NH3]" RELATED [MolBase:] synonym: "ammonia" EXACT IUPAC_NAME [IUPAC:] synonym: "AMMONIA" EXACT [PDBeChem:] synonym: "Ammonia" EXACT [KEGG COMPOUND:] synonym: "ammoniac" RELATED [ChEBI:] synonym: "Ammoniak" RELATED [ChemIDplus:] synonym: "amoniaco" RELATED [ChEBI:] synonym: "azane" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/H3N/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGZKDVFQNNGYKY-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "NH3" RELATED [IUPAC:] synonym: "NH3" RELATED [KEGG COMPOUND:] synonym: "NH3" RELATED [UniProt:] synonym: "spirit of hartshorn" RELATED [ChemIDplus:] xref: Beilstein:3587154 "Beilstein Registry Number" xref: ChemIDplus:7664-41-7 "CAS Registry Number" xref: Gmelin:79 "Gmelin Registry Number" xref: KEGG COMPOUND:7664-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C00014 "KEGG COMPOUND" xref: MolBase:930 "MolBase" xref: NIST Chemistry WebBook:7664-41-7 "CAS Registry Number" xref: PDBeChem:NH3 "PDBeChem" is_a: CHEBI:35107 ! azane is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:29337 ! azanide relationship: is_conjugate_base_of CHEBI:28938 ! ammonium [Term] id: CHEBI:16135 name: isobutyric acid alt_id: CHEBI:1212 alt_id: CHEBI:19710 alt_id: CHEBI:25337 alt_id: CHEBI:276437 alt_id: CHEBI:40653 alt_id: CHEBI:43397 def: "The branched-chain isomer of n-butyric acid found uncombined in carobs and as an ethyl ester in croton oil." [] synonym: "2-METHYL-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "2-Methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylpropanoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-methylpropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Dimethylacetic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQNPFQTWMSNSAP-JSWHHWTPCI" RELATED InChIKey [ChEBI:] synonym: "iso-C3H7COOH" RELATED [NIST Chemistry WebBook:] synonym: "Isobutanoate" RELATED [KEGG COMPOUND:] synonym: "isobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Isobuttersaeure" RELATED [ChEBI:] synonym: "Isobutyrate" RELATED [KEGG COMPOUND:] synonym: "Isobutyric acid" EXACT [KEGG COMPOUND:] synonym: "ISOBUTYRIC ACID" EXACT [PDBeChem:] synonym: "isopropylformic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:635770 "Beilstein Registry Number" xref: ChEBI:c0383 "UM-BBD compID" xref: ChemIDplus:79-31-2 "CAS Registry Number" xref: CiteXplore:17580301 "PubMed citation" xref: Gmelin:49630 "Gmelin Registry Number" xref: KEGG COMPOUND:79-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C02632 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020071 "LIPID MAPS instance" xref: NIST Chemistry WebBook:79-31-2 "CAS Registry Number" xref: PDBeChem:ALQ "PDBeChem" xref: PDBeChem:ISB "PDBeChem" is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:35819 ! branched-chain fatty acid relationship: is_conjugate_acid_of CHEBI:48944 ! isobutyrate [Term] id: CHEBI:16136 name: hydrogen sulfide alt_id: CHEBI:13356 alt_id: CHEBI:14414 alt_id: CHEBI:24639 alt_id: CHEBI:43058 alt_id: CHEBI:45489 alt_id: CHEBI:5787 def: "A hydracid that has formula H2S." [] synonym: "[H]S[H]" RELATED SMILES [ChEBI:] synonym: "[SH2]" RELATED [MolBase:] synonym: "acide sulfhydrique" RELATED [ChemIDplus:] synonym: "dihydridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "dihydrogen sulfide" RELATED [NIST Chemistry WebBook:] synonym: "dihydrogen(sulfide)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S" RELATED [IUPAC:] synonym: "H2S" RELATED [KEGG COMPOUND:] synonym: "H2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogen sulfide" EXACT [KEGG COMPOUND:] synonym: "hydrogen sulphide" RELATED [ChemIDplus:] synonym: "Hydrogen-sulfide" RELATED [KEGG COMPOUND:] synonym: "hydrogene sulfure" RELATED [ChemIDplus:] synonym: "HYDROSULFURIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/H2S/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSOTUBLDIXVET-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Schwefelwasserstoff" RELATED [ChemIDplus:] synonym: "sulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfure d'hydrogene" RELATED [ChEBI:] xref: Beilstein:3535004 "Beilstein Registry Number" xref: ChEBI:c0239 "UM-BBD compID" xref: ChemIDplus:7783-06-4 "CAS Registry Number" xref: Gmelin:303 "Gmelin Registry Number" xref: KEGG COMPOUND:C00283 "KEGG COMPOUND" xref: MolBase:1709 "MolBase" xref: NIST Chemistry WebBook:7783-06-4 "CAS Registry Number" xref: PDBeChem:H2S "PDBeChem" is_a: CHEBI:33405 ! hydracid is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:29919 ! hydrosulfide relationship: is_conjugate_base_of CHEBI:30488 ! sulfonium [Term] id: CHEBI:16137 name: chondroitin D-glucuronate alt_id: CHEBI:13989 alt_id: CHEBI:13992 alt_id: CHEBI:23221 alt_id: CHEBI:3673 synonym: "(C14H21NO11)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chondroitin" RELATED [KEGG COMPOUND:] synonym: "Chondroitin-D-glucuronate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00401 "KEGG COMPOUND" is_a: CHEBI:37395 ! mucopolysaccharide [Term] id: CHEBI:16138 name: 2-deoxy-D-gluconic acid alt_id: CHEBI:1077 alt_id: CHEBI:11564 def: "A gluconic acid that has formula C6H12O6." [] synonym: "2-Deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-D-gluconic acid" EXACT [UniProt:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PALQXFMLVVWXFD-SIRSGKMWDL" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02782 "KEGG COMPOUND" is_a: CHEBI:33772 ! gluconic acids [Term] id: CHEBI:16139 name: apo-[acyl-carrier protein] alt_id: CHEBI:13845 alt_id: CHEBI:2776 synonym: "apo-[acyl-carrier protein]" EXACT [UniProt:] synonym: "Apo-[acyl-carrier-protein]" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03688 "KEGG COMPOUND" is_a: CHEBI:13534 ! acyl-carrier protein [Term] id: CHEBI:16141 name: undecaprenyl dihydrogen phosphate alt_id: CHEBI:15285 alt_id: CHEBI:15286 alt_id: CHEBI:9864 def: "An undecaprenyl phosphate that has formula C55H91O4P." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H91O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+/f/h56-57H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFPHFKCTOZIAFY-KWEZMZANDW" RELATED InChIKey [ChEBI:] synonym: "Undecaprenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "undecaprenyl phosphate" RELATED [UniProt:] xref: ChemIDplus:25126-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C00348 "KEGG COMPOUND" is_a: CHEBI:27193 ! undecaprenyl phosphate [Term] id: CHEBI:16142 name: 3-dehydro-L-gulonic acid alt_id: CHEBI:11777 alt_id: CHEBI:1482 alt_id: CHEBI:19992 def: "A gulonic acid that has formula C6H10O7." [] synonym: "3-dehydro-L-gulonate" RELATED [ChEBI:] synonym: "3-Dehydro-L-gulonate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-L-gulonic acid" EXACT [UniProt:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTAHRPBPWHCMHW-QKFLYOEKDS" RELATED InChIKey [ChEBI:] synonym: "L-xylo-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00618 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33840 ! gulonic acids relationship: has_functional_parent CHEBI:16154 ! L-gulonic acid [Term] id: CHEBI:16143 name: 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:11257 alt_id: CHEBI:11258 alt_id: CHEBI:19043 alt_id: CHEBI:626 def: "A scyllo-inositol phosphate that has formula C7H16N3O8P." [] synonym: "(2R,3S,5R,6S)-4-carbamimidamido-2,3,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:] synonym: "1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C7H16N3O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1-,2-,3+,4+,5-,6-/f/h8,10,15-16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQSANMIGNWXLNF-CDXWSKBEDQ" RELATED InChIKey [ChEBI:] synonym: "N-Amidino-scyllo-inosamine 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01294 "KEGG COMPOUND" is_a: CHEBI:26613 ! scyllo-inositol phosphate [Term] id: CHEBI:16144 name: selenophosphate alt_id: CHEBI:15078 alt_id: CHEBI:9101 def: "A phosphorus oxoanion that has formula O3PSe." [] synonym: "[O-]P([O-])([O-])=[Se]" RELATED SMILES [ChEBI:] synonym: "[PO3Se](3-)" RELATED [IUPAC:] synonym: "InChI=1/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3/fO3PSe/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-MWYYNWOCCK" RELATED InChIKey [ChEBI:] synonym: "O3PSe" RELATED FORMULA [ChEBI:] synonym: "Selenophosphate" EXACT [KEGG COMPOUND:] synonym: "selenophosphate" EXACT [UniProt:] synonym: "trioxidoselenidophosphate(3-)" RELATED [IUPAC:] xref: KEGG COMPOUND:C05172 "KEGG COMPOUND" is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:16145 name: 3,5/4-trihydroxycyclohexane-1,2-dione alt_id: CHEBI:11711 alt_id: CHEBI:1411 alt_id: CHEBI:19912 synonym: "3,5/4-Trihydroxycyclohexa-1,2-dione" RELATED [KEGG COMPOUND:] synonym: "3,5/4-trihydroxycyclohexa-1,2-dione" RELATED [UniProt:] synonym: "3,5/4-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "rel-(3S,4R,5S)-3,4,5-trihydroxycyclohexane-1,2-dione" RELATED [ChEBI:] xref: KEGG COMPOUND:C04287 "KEGG COMPOUND" is_a: CHEBI:24693 ! hydroxycyclohexanone relationship: has_functional_parent CHEBI:41674 ! cyclohexane-1,2-dione [Term] id: CHEBI:16146 name: maleamate alt_id: CHEBI:14557 alt_id: CHEBI:25116 def: "A monocarboxylic acid anion that has formula C4H4NO3." [] synonym: "(2Z)-4-amino-4-oxobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-/fC4H4NO3/h5H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSQQTNAZHBEJLS-NSPZBUMFDL" RELATED InChIKey [ChEBI:] synonym: "NC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:29045 ! maleamic acid [Term] id: CHEBI:16147 name: 11-O-demethyl-17-O-deacetylvindoline alt_id: CHEBI:11309 alt_id: CHEBI:19117 alt_id: CHEBI:718 synonym: "11-O-Demethyl-17-O-deacetylvindoline" EXACT [KEGG COMPOUND:] synonym: "11-O-demethyl-17-O-deacetylvindoline" EXACT [UniProt:] synonym: "11-O-demethyl-17-O-deacetylvindoline" EXACT [ChEBI:] synonym: "[H][C@@]12N3CC[C@]11c4ccc(O)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C22H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNCVVTFLNVITRD-WQMAJOMYBU" RELATED InChIKey [ChEBI:] synonym: "methyl 3beta,4beta,16-trihydroxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04318 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16380 ! vindoline [Term] id: CHEBI:16148 name: heptadecane alt_id: CHEBI:14393 alt_id: CHEBI:24511 alt_id: CHEBI:5671 def: "An alkane that has formula C17H36." [] synonym: "C17H36" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]15-CH3" RELATED [IUPAC:] synonym: "heptadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Heptadecane" EXACT [KEGG COMPOUND:] synonym: "Heptadekan" RELATED [ChEBI:] synonym: "InChI=1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDJKXXJCMXVBJW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "n-heptadecane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1738898 "Beilstein Registry Number" xref: ChemIDplus:629-78-7 "CAS Registry Number" xref: KEGG COMPOUND:629-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C01816 "KEGG COMPOUND" xref: LIPID MAPS:LMFA11000003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:629-78-7 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:16150 name: benzoate alt_id: CHEBI:13879 alt_id: CHEBI:22717 alt_id: CHEBI:606524 def: "The conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1." [] synonym: "[O-]C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1/fC7H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPYMKLBDIGXBTP-UJYIWYDQCH" RELATED InChIKey [ChEBI:] xref: Beilstein:1862486 "Beilstein Registry Number" xref: ChEBI:C00180 "KEGG COMPOUND" xref: ChEBI:c0121 "UM-BBD compID" xref: ChemIDplus:766-76-7 "CAS Registry Number" xref: Gmelin:2945 "Gmelin Registry Number" xref: NIST Chemistry WebBook:766-76-7 "CAS Registry Number" is_a: CHEBI:22718 ! benzoates relationship: is_conjugate_base_of CHEBI:30746 ! benzoic acid [Term] id: CHEBI:16151 name: 3,4-dihydrocoumarin alt_id: CHEBI:14147 alt_id: CHEBI:23737 alt_id: CHEBI:243067 alt_id: CHEBI:4560 def: "A chromanone that has formula C9H8O2." [] synonym: "1,2-benzodihydropyrone" RELATED [ChemIDplus:] synonym: "2-chromanone" RELATED [ChemIDplus:] synonym: "2-hydroxydihydrocinnamic acid lactone" RELATED [ChemIDplus:] synonym: "3,4-dihydro-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2H-chromen-2-one" RELATED [ChEBI:] synonym: "3,4-Dihydrocoumarin" EXACT [KEGG COMPOUND:] synonym: "3,4-dihydrocoumarin" EXACT [ChEBI:] synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "chroman-2-one" RELATED [IUPAC:] synonym: "Dihydrocoumarin" RELATED [KEGG COMPOUND:] synonym: "hydrocoumarin" RELATED [ChemIDplus:] synonym: "InChI=1/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "melilotic acid lactone" RELATED [ChemIDplus:] synonym: "melilotic lactone" RELATED [ChemIDplus:] synonym: "melilotin" RELATED [ChemIDplus:] synonym: "melilotol" RELATED [ChemIDplus:] synonym: "o-hydroxydihydrocinnamic acid lactone" RELATED [ChemIDplus:] synonym: "o-hydroxyhydrocinnamic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "O=C1CCc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "oxochroman" RELATED [ChemIDplus:] xref: Beilstein:4584 "Beilstein Registry Number" xref: ChemIDplus:119-84-6 "CAS Registry Number" xref: Gmelin:874678 "Gmelin Registry Number" xref: KEGG COMPOUND:119-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C02274 "KEGG COMPOUND" xref: NIST Chemistry WebBook:119-84-6 "CAS Registry Number" xref: UM-BBD:c0397 "UM-BBD compID" is_a: CHEBI:38763 ! chromanone relationship: has_functional_parent CHEBI:28794 ! coumarin [Term] id: CHEBI:16152 name: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate alt_id: CHEBI:11285 alt_id: CHEBI:672 synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate" EXACT [UniProt:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "PtsIns(3,4)P2" RELATED [JCBN:] synonym: "PtsIns-3,4-P2" RELATED [JCBN:] xref: KEGG COMPOUND:C11554 "KEGG COMPOUND" is_a: CHEBI:37328 ! phosphatidylinositol bisphosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: is_conjugate_acid_of CHEBI:57658 ! 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) [Term] id: CHEBI:16153 name: N-acetyllactosamine alt_id: CHEBI:12366 alt_id: CHEBI:12368 alt_id: CHEBI:12470 alt_id: CHEBI:21614 alt_id: CHEBI:22786 alt_id: CHEBI:613008 alt_id: CHEBI:7208 def: "A disaccharide consisting of beta-D-glucose having a D-galactose residue attached at the 4-position via a beta-linkage." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEUJDWYNGMDBV-WIFPFLDUDG" RELATED InChIKey [ChEBI:] synonym: "LacNAc" RELATED [IUPAC:] synonym: "N-Acetyllactosamine" EXACT [KEGG COMPOUND:] xref: Beilstein:1440779 "Beilstein Registry Number" xref: CiteXplore:11181561 "PubMed citation" xref: CiteXplore:14631106 "PubMed citation" xref: CiteXplore:16966407 "PubMed citation" xref: CiteXplore:7706263 "PubMed citation" xref: KEGG COMPOUND:32181-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C00611 "KEGG COMPOUND" xref: KEGG GLYCAN:G00246 "KEGG GLYCAN" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:25002 ! lactosamines [Term] id: CHEBI:16154 name: L-gulonic acid alt_id: CHEBI:21318 alt_id: CHEBI:21319 alt_id: CHEBI:6235 def: "A gulonic acid that has formula C6H12O7." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gulonic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-YFOPAAAVDJ" RELATED InChIKey [ChEBI:] synonym: "L-gulonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Gulonic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:526-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C00800 "KEGG COMPOUND" is_a: CHEBI:24462 ! gulonic acid relationship: is_conjugate_acid_of CHEBI:13115 ! L-gulonate [Term] id: CHEBI:16155 name: myo-inositol 1,3,4,6-tetrakisphosphate alt_id: CHEBI:11351 alt_id: CHEBI:11361 alt_id: CHEBI:19189 alt_id: CHEBI:809 def: "A myo-inositol tetrakisphosphate that has formula C6H16O18P4." [] synonym: "1D-myo-Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+/f/h9-10,12-13,15-16,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAWIXNGTTZTBKV-DVVDHTKIDN" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol-1,3,4,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "Inositol-1,3,4,6-tetraphosphate" RELATED [ChemIDplus:] synonym: "Ins-1,3,4,6-P4" RELATED [ChemIDplus:] synonym: "myo-inositol 1,3,4,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "myo-Inositol-1,3,4,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6992533 "Beilstein Registry Number" xref: ChemIDplus:110298-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C04477 "KEGG COMPOUND" is_a: CHEBI:25449 ! myo-inositol tetrakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:16157 name: D-arabinonate alt_id: CHEBI:12913 alt_id: CHEBI:20911 alt_id: CHEBI:4101 alt_id: CHEBI:58491 alt_id: CHEBI:59450 def: "Conjugate base of D-arabinonic acid." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "D-arabinonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinonate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1/fC5H9O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-AHOLPYNFDW" RELATED InChIKey [ChEBI:] xref: Beilstein:3589753 "Beilstein Registry Number" xref: KEGG COMPOUND:C00878 "KEGG COMPOUND" is_a: CHEBI:22595 ! arabinonate relationship: is_conjugate_base_of CHEBI:20912 ! D-arabinonic acid relationship: is_enantiomer_of CHEBI:16501 ! L-arabinonate [Term] id: CHEBI:16158 name: steroid sulfate alt_id: CHEBI:15110 alt_id: CHEBI:26760 alt_id: CHEBI:9264 synonym: "steroid sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester is_a: CHEBI:35915 ! sterol ester [Term] id: CHEBI:16159 name: sulochrin alt_id: CHEBI:15142 alt_id: CHEBI:190595 alt_id: CHEBI:26838 alt_id: CHEBI:9353 synonym: "C17H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YJRLSCDUYLRBIZ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulochrin" EXACT [KEGG COMPOUND:] xref: Beilstein:2170800 "Beilstein Registry Number" xref: ChemIDplus:519-57-3 "CAS Registry Number" xref: KEGG COMPOUND:519-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C00495 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48948 ! demethylsulochrin [Term] id: CHEBI:16160 name: O-succinyl-L-homoserine alt_id: CHEBI:12699 alt_id: CHEBI:12723 alt_id: CHEBI:21975 alt_id: CHEBI:7704 def: "A O-succinylhomoserine that has formula C8H13NO6." [] synonym: "(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1/f/h10,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNISQJGXJIDKDJ-KJNRXHOZDX" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-Succinyl-L-homoserine" EXACT [KEGG COMPOUND:] synonym: "O-succinyl-L-homoserine" EXACT [ChEBI:] xref: KEGG COMPOUND:1492-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C01118 "KEGG COMPOUND" is_a: CHEBI:21976 ! O-succinylhomoserine [Term] id: CHEBI:16161 name: CoA-disulfide alt_id: CHEBI:13296 alt_id: CHEBI:20880 alt_id: CHEBI:3772 is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:16162 name: o-orsellinate alt_id: CHEBI:11441 alt_id: CHEBI:14700 alt_id: CHEBI:25724 def: "A dihydroxybenzoate that has formula C8H7O4." [] synonym: "2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKYESDOVDKZKV-UICIYXCWCP" RELATED InChIKey [ChEBI:] xref: ChEBI:C01839 "KEGG COMPOUND" is_a: CHEBI:36084 ! dihydroxybenzoate relationship: is_conjugate_base_of CHEBI:32807 ! o-orsellinic acid [Term] id: CHEBI:16163 name: S-carboxymethyl-L-cysteine alt_id: CHEBI:12745 alt_id: CHEBI:22040 alt_id: CHEBI:497731 alt_id: CHEBI:8954 def: "A cysteine derivative that has formula C5H9NO4S." [] synonym: "(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(L)-2-Amino-3-(carboxymethylthio)propionic acid" RELATED [ChemIDplus:] synonym: "(R)-S-(carboxymethyl)cysteine" RELATED [ChemIDplus:] synonym: "C5H9NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbocysteine" RELATED [ChemIDplus:] synonym: "InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFLZEXEOZUWRN-IQTGVIGADU" RELATED InChIKey [ChEBI:] synonym: "L-3-((carboxymethyl)thio)alanine" RELATED [ChemIDplus:] synonym: "L-Carbocisteine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CSCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(carboxymethyl)-(R)-cysteine" RELATED [ChemIDplus:] synonym: "S-(carboxymethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Carboxymethyl-L-cysteine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1725012 "Beilstein Registry Number" xref: ChemIDplus:638-23-3 "CAS Registry Number" xref: Gmelin:1043764 "Gmelin Registry Number" xref: KEGG COMPOUND:638-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C03727 "KEGG COMPOUND" is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:16164 name: pyrogallol alt_id: CHEBI:11135 alt_id: CHEBI:14985 alt_id: CHEBI:220669 alt_id: CHEBI:22708 alt_id: CHEBI:45264 alt_id: CHEBI:482 def: "A benzenetriol that has formula C6H6O3." [] synonym: "1,2,3-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "1,2,3-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "benzene-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene-1,2,3-triol" RELATED [ChEBI:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQGWDDDVZFFDIG-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "Pyrogallic acid" RELATED [KEGG COMPOUND:] synonym: "Pyrogallol" EXACT [KEGG COMPOUND:] xref: ChEBI:c0025 "UM-BBD compID" xref: KEGG COMPOUND:87-66-1 "CAS Registry Number" xref: KEGG COMPOUND:C01108 "KEGG COMPOUND" is_a: CHEBI:22707 ! benzenetriol [Term] id: CHEBI:161640 name: 6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)uracil alt_id: CHEBI:45910 relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:16165 name: D-glucono-1,4-lactone alt_id: CHEBI:12956 alt_id: CHEBI:20987 alt_id: CHEBI:4158 def: "A gluconolactone that has formula C6H10O6." [] synonym: "[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-gluconic acid gamma-lactone" RELATED [JCBN:] synonym: "D-Gluconic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-glucono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucono-1,4-lactone" EXACT [UniProt:] synonym: "D-Glucono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "Glucono-gamma-lactone" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZYCXMUPBBULW-TXICZTDVBT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1198-69-2 "CAS Registry Number" xref: KEGG COMPOUND:1198-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C03107 "KEGG COMPOUND" is_a: CHEBI:24267 ! gluconolactone relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid [Term] id: CHEBI:16166 name: 2-caffeoylisocitric acid alt_id: CHEBI:1031 alt_id: CHEBI:11533 alt_id: CHEBI:19489 synonym: "1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Caffeoylisocitrate" RELATED [KEGG COMPOUND:] synonym: "C15H14O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-/f/h18,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=KYSQDMNDMYECNZ-QXGPSWFWDO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(C(OC(=O)\\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02927 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30887 ! isocitric acid [Term] id: CHEBI:16168 name: 6-hydroxynicotinic acid alt_id: CHEBI:12219 alt_id: CHEBI:20731 alt_id: CHEBI:2200 alt_id: CHEBI:257993 synonym: "6-Hydroxynicotinate" RELATED [KEGG COMPOUND:] synonym: "6-Hydroxynicotinic acid" EXACT [KEGG COMPOUND:] synonym: "6-hydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHCMGRVFXRYRN-DEPUQRHOCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:] xref: Beilstein:115991 "Beilstein Registry Number" xref: ChemIDplus:5006-66-6 "CAS Registry Number" xref: KEGG COMPOUND:5006-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C01020 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 ! nicotinic acid [Term] id: CHEBI:161680 name: aztreonam alt_id: CHEBI:125444 alt_id: CHEBI:2960 alt_id: CHEBI:41008 alt_id: CHEBI:478182 alt_id: CHEBI:530457 def: "A synthetic monocyclic beta-lactam antibiotic (monobactam)." [] synonym: "(2S,3S)-3-{(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(2-carboxypropan-2-yloxy)imino]acetamido}-2-methyl-4-oxoazetidine-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "Azactam" RELATED BRAND_NAME [DrugBank:] synonym: "aztreonam" RELATED INN [ChEBI:] synonym: "aztreonamum" RELATED INN [ChemIDplus:] synonym: "C13H17N5O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1/f/h16,21H,14H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WZPBZJONDBGPKJ-TYUBYBSWDD" RELATED InChIKey [ChEBI:] synonym: "Primbactam" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:3577211 "Beilstein Registry Number" xref: ChemIDplus:78110-38-0 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: DrugBank:DB00355 "DrugBank" xref: KEGG COMPOUND:C06840 "KEGG COMPOUND" xref: KEGG DRUG:D00240 "KEGG DRUG" xref: Patent:NL8100571 "Patent" xref: PDBeChem:AZR "PDBeChem" is_a: CHEBI:50695 ! monobactam relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50696 ! penicillin binding protein 3 inhibitor [Term] id: CHEBI:16169 name: homogentisate alt_id: CHEBI:11452 alt_id: CHEBI:14410 alt_id: CHEBI:24615 synonym: "(2,5-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGMNYECMUMZDDF-UICIYXCWCH" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(O)c(CC([O-])=O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:3668593 "Beilstein Registry Number" xref: ChEBI:C00544 "KEGG COMPOUND" xref: ChEBI:c0108 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:44747 ! homogentisic acid [Term] id: CHEBI:1617 name: 4-hydroxy-3-octaprenylbenzoate def: "A monohydroxybenzoate that has formula C47H69O3." [] synonym: "3-Octaprenyl-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H69O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+/fC47H69O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTIBHEBNILDQKX-LVQLYRGFDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05809 "KEGG COMPOUND" is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:50116 ! 4-hydroxy-3-octaprenylbenzoic acid [Term] id: CHEBI:16170 name: mercury(0) alt_id: CHEBI:13369 alt_id: CHEBI:29319 alt_id: CHEBI:5713 def: "An elemental mercury that has formula Hg." [] synonym: "[Hg]" RELATED SMILES [ChEBI:] synonym: "Hg" RELATED [KEGG COMPOUND:] synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hg(0)" RELATED [ChEBI:] synonym: "Hgn" RELATED [IUPAC:] synonym: "InChI=1/Hg" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHDDOUJBYECFT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "Mercury" RELATED [KEGG COMPOUND:] synonym: "mercury(0)" EXACT [IUPAC:] synonym: "metallic mercury" RELATED [NIST Chemistry WebBook:] xref: KEGG COMPOUND:7439-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C01319 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7439-97-6 "CAS Registry Number" xref: UM-BBD:c0387 "UM-BBD compID" is_a: CHEBI:35113 ! elemental mercury [Term] id: CHEBI:16171 name: NMN zwitterion alt_id: CHEBI:10433 alt_id: CHEBI:12397 alt_id: CHEBI:13409 alt_id: CHEBI:14646 alt_id: CHEBI:14647 alt_id: CHEBI:22850 alt_id: CHEBI:25522 alt_id: CHEBI:7557 def: "A nicotinamide mononucleotide that has formula C11H15N2O8P." [] synonym: "3-(aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" RELATED [ChemIDplus:] synonym: "3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium, inner salt" RELATED [ChemIDplus:] synonym: "3-carbamoyl-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Nicotinamide D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide mononucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "C11H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1/f/h17H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DAYLJWODMCOQEW-QBBBXWPNDK" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Nicotinamide D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide mononucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide nucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "NMN" RELATED [KEGG COMPOUND:] xref: Beilstein:3570187 "Beilstein Registry Number" xref: ChemIDplus:1094-61-7 "CAS Registry Number" xref: KEGG COMPOUND:1094-61-7 "CAS Registry Number" xref: KEGG COMPOUND:C00455 "KEGG COMPOUND" is_a: CHEBI:50383 ! nicotinamide mononucleotide relationship: is_conjugate_acid_of CHEBI:14649 ! NMN(-) relationship: is_conjugate_base_of CHEBI:14648 ! NMN(+) [Term] id: CHEBI:16172 name: neryl diphosphate alt_id: CHEBI:14642 alt_id: CHEBI:25504 alt_id: CHEBI:7527 def: "A polyprenol diphosphate that has formula C10H20O7P2." [] synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-/f/h11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-POJZDMJXDG" RELATED InChIKey [ChEBI:] synonym: "Neryl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Neryl pyrophosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:16751-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C02569 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010002 "LIPID MAPS instance" is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:16173 name: N-acyl-D-mannosamine 6-phosphate alt_id: CHEBI:12480 alt_id: CHEBI:12584 alt_id: CHEBI:21642 alt_id: CHEBI:7230 synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC([*])=O)C=O" RELATED SMILES [ChEBI:] synonym: "C7H13NO9PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acyl-D-mannosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-acyl-D-mannosamine 6-phosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C00686 "KEGG COMPOUND" is_a: CHEBI:25165 ! mannosamine phosphate [Term] id: CHEBI:16174 name: dADP alt_id: CHEBI:10489 alt_id: CHEBI:14067 alt_id: CHEBI:19235 alt_id: CHEBI:41890 def: "A 2'-deoxyadenosine 5'-phosphate that has formula C10H15N5O9P2." [] synonym: "2'-deoxyadenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyadenosine 5'-diphosphate" RELATED [ChEBI:] synonym: "2'-Deoxyadenosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-DEOXYADENOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H15N5O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dADP" EXACT [KEGG COMPOUND:] synonym: "deoxyadenosine diphosphate" RELATED [ChEBI:] synonym: "InChI=1/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DAEAPNUQQAICNR-JYFMPOOJDF" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00206 "KEGG COMPOUND" xref: PDBeChem:DAT "PDBeChem" is_a: CHEBI:19237 ! 2'-deoxyadenosine 5'-phosphate is_a: CHEBI:37036 ! purine 2'-deoxyribonucleoside 5'-diphosphate [Term] id: CHEBI:16175 name: cholest-4-en-3-one alt_id: CHEBI:13979 alt_id: CHEBI:205696 alt_id: CHEBI:23171 alt_id: CHEBI:3657 def: "A cholestanoid that has formula C27H44O." [] synonym: "4-cholesten-3-one" RELATED [ChEBI:] synonym: "4-Cholesten-3-one" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "Cholestenone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYOXRYYXRWJDKP-GYKMGIIDBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:601-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C00599 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010015 "LIPID MAPS instance" is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:16176 name: D-ornithine alt_id: CHEBI:13006 alt_id: CHEBI:21066 alt_id: CHEBI:266940 alt_id: CHEBI:4220 def: "An ornithine that has formula C5H12N2O2." [] synonym: "(2R)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-ornithine" RELATED [ChEBI:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ornithine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-SGLXVXOJDO" RELATED InChIKey [ChEBI:] synonym: "NCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722297 "Beilstein Registry Number" xref: ChemIDplus:348-66-3 "CAS Registry Number" xref: Gmelin:431663 "Gmelin Registry Number" xref: KEGG COMPOUND:348-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C00515 "KEGG COMPOUND" is_a: CHEBI:18257 ! ornithine relationship: is_enantiomer_of CHEBI:15729 ! L-ornithine [Term] id: CHEBI:16177 name: vicianose alt_id: CHEBI:15308 alt_id: CHEBI:27286 alt_id: CHEBI:9975 def: "A glycosylglucose that has formula C11H20O10." [] synonym: "6-O-alpha-L-arabinopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-arabinopyranosyl-(1->-6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNRIDLOTGRNML-ULAALWPKBZ" RELATED InChIKey [ChEBI:] synonym: "O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Vicianose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:14116-69-9 "CAS Registry Number" xref: KEGG COMPOUND:C01625 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:16178 name: phosphomannan alt_id: CHEBI:11118 alt_id: CHEBI:11119 alt_id: CHEBI:18841 alt_id: CHEBI:297 def: "A polymannosidic phosphodiester in which one secondary phosphoryl is linked as mannose 6-phosphate and the other as alpha-hemiacetal phosphate." [] xref: CiteXplore:8916546 "PubMed citation" is_a: CHEBI:28808 ! mannan is_a: CHEBI:37639 ! polysaccharide phosphate [Term] id: CHEBI:16179 name: retinyl ester alt_id: CHEBI:15039 alt_id: CHEBI:26540 alt_id: CHEBI:8818 synonym: "C21H29O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=CC(C)=CC=CC(C)=CCOC([*])=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "retinyl ester" EXACT [UniProt:] synonym: "Retinyl ester" EXACT [KEGG COMPOUND:] synonym: "retinyl esters" RELATED [ChEBI:] is_a: CHEBI:26537 ! retinoid is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:16180 name: N-acylglycine alt_id: CHEBI:12484 alt_id: CHEBI:21660 alt_id: CHEBI:7238 synonym: "N-Acylglycine" EXACT [KEGG COMPOUND:] synonym: "OC(=O)CNC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02055 "KEGG COMPOUND" is_a: CHEBI:21653 ! N-acyl-amino acid is_a: CHEBI:24373 ! glycine derivative relationship: is_conjugate_acid_of CHEBI:57670 ! N-acylglycinate [Term] id: CHEBI:16181 name: 1-amino-1-deoxy-scyllo-inositol alt_id: CHEBI:11248 alt_id: CHEBI:11249 alt_id: CHEBI:19021 alt_id: CHEBI:606 synonym: "(1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1-amino-1-deoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Amino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JXAOTICXQLILTC-CDRYSYESBH" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "scyllo-Inosamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01214 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:16182 name: 2-methylbutanal alt_id: CHEBI:11615 alt_id: CHEBI:1200 alt_id: CHEBI:19692 def: "A methylbutanal that has formula C5H10O." [] synonym: "2-methylbutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylbutanal" EXACT [KEGG COMPOUND:] synonym: "2-Methylbutyraldehyde" RELATED [KEGG COMPOUND:] synonym: "2-methylbutyraldehyde" RELATED [ChEBI:] synonym: "[H]C(=O)C(C)CC" RELATED SMILES [ChEBI:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BYGQBDHUGHBGMD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:96-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C02223 "KEGG COMPOUND" is_a: CHEBI:25282 ! methylbutanal [Term] id: CHEBI:16183 name: methane alt_id: CHEBI:14585 alt_id: CHEBI:162687 alt_id: CHEBI:25220 alt_id: CHEBI:6811 def: "A mononuclear parent hydride that has formula CH4." [] synonym: "[H]C([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "CH4" RELATED [IUPAC:] synonym: "CH4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CH4/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=VNWKTOKETHGBQD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "marsh gas" RELATED [NIST Chemistry WebBook:] synonym: "metano" RELATED [ChEBI:] synonym: "Methan" RELATED [ChEBI:] synonym: "methane" EXACT [ChEBI:] synonym: "methane" EXACT IUPAC_NAME [IUPAC:] synonym: "Methane" EXACT [KEGG COMPOUND:] synonym: "methyl hydride" RELATED [ChemIDplus:] synonym: "tetrahydridocarbon" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1718732 "Beilstein Registry Number" xref: ChemIDplus:74-82-8 "CAS Registry Number" xref: Gmelin:59 "Gmelin Registry Number" xref: KEGG COMPOUND:74-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C01438 "KEGG COMPOUND" xref: NIST Chemistry WebBook:74-82-8 "CAS Registry Number" xref: UM-BBD:c0095 "UM-BBD compID" is_a: CHEBI:18310 ! alkane is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:29438 ! methanide [Term] id: CHEBI:16184 name: 7-O-acetylsalutaridinol alt_id: CHEBI:12253 alt_id: CHEBI:20777 alt_id: CHEBI:2279 synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-O-acetylsalutaridinol" EXACT [ChEBI:] synonym: "7-O-Acetylsalutaridinol" EXACT [KEGG COMPOUND:] synonym: "C21H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOMLUPMYHAJIY-KUDFPVQQBC" RELATED InChIKey [ChEBI:] synonym: "Salutaridinol acetate" RELATED [KEGG COMPOUND:] xref: Beilstein:6826994 "Beilstein Registry Number" xref: KEGG COMPOUND:C05322 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18373 ! (7S)-salutaridinol [Term] id: CHEBI:16186 name: N-acetyl-D-galactosaminoglycan alt_id: CHEBI:12554 alt_id: CHEBI:21506 alt_id: CHEBI:7114 is_a: CHEBI:24158 ! galactosaminoglycan [Term] id: CHEBI:16187 name: 1-piperideine-2-carboxylate alt_id: CHEBI:11153 alt_id: CHEBI:12278 alt_id: CHEBI:18885 def: "A piperidinecarboxylate that has formula C6H8NO2." [] synonym: "3,4,5,6-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1=NCCCC1" RELATED SMILES [ChEBI:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1/fC6H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEJXSVNGWOSZPC-XVERIBBLCD" RELATED InChIKey [ChEBI:] xref: ChEBI:C01258 "KEGG COMPOUND" is_a: CHEBI:36109 ! piperidinecarboxylate relationship: is_conjugate_base_of CHEBI:30912 ! 1-piperideine-2-carboxylic acid [Term] id: CHEBI:16188 name: octan-1-ol alt_id: CHEBI:11269 alt_id: CHEBI:132815 alt_id: CHEBI:25642 alt_id: CHEBI:25643 alt_id: CHEBI:44579 alt_id: CHEBI:660 def: "An octanol that has formula C8H18O." [] synonym: "1-hydroxyoctane" RELATED [ChemIDplus:] synonym: "1-Octanol" RELATED [KEGG COMPOUND:] synonym: "1-Oktanol" RELATED [ChEBI:] synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "capryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "caprylic alcohol" RELATED [ChemIDplus:] synonym: "CCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KBPLFHHGFOOTCA-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "n-heptyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "n-octan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "octan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "OCTAN-1-OL" EXACT [PDBeChem:] synonym: "primary octyl alcohol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1697461 "Beilstein Registry Number" xref: ChemIDplus:111-87-5 "CAS Registry Number" xref: Gmelin:82528 "Gmelin Registry Number" xref: KEGG COMPOUND:111-87-5 "CAS Registry Number" xref: KEGG COMPOUND:C00756 "KEGG COMPOUND" xref: NIST Chemistry WebBook:111-87-5 "CAS Registry Number" xref: PDBeChem:OC9 "PDBeChem" xref: UM-BBD:c0045 "UM-BBD compID" is_a: CHEBI:37868 ! octanol [Term] id: CHEBI:16189 name: sulfate alt_id: CHEBI:15135 alt_id: CHEBI:404277 alt_id: CHEBI:45687 alt_id: CHEBI:9335 def: "A sulfur oxide that has formula O4S." [] synonym: "[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO4](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOWNCQODCNURD-RUKIOYKXCY" RELATED InChIKey [ChEBI:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "SO4(2-)" RELATED [IUPAC:] synonym: "sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfate" EXACT [KEGG COMPOUND:] synonym: "SULFATE ION" RELATED [PDBeChem:] synonym: "sulphate" RELATED [ChEBI:] synonym: "sulphate ion" RELATED [ChEBI:] synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3648446 "Beilstein Registry Number" xref: ChemIDplus:14808-79-8 "CAS Registry Number" xref: Gmelin:2120 "Gmelin Registry Number" xref: KEGG COMPOUND:C00059 "KEGG COMPOUND" xref: PDBeChem:SO4 "PDBeChem" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:45696 ! hydrogensulfate [Term] id: CHEBI:16190 name: cis-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10457 alt_id: CHEBI:12788 alt_id: CHEBI:12799 alt_id: CHEBI:23264 def: "A cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." [] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1,2-dihydrobenzene-1,2-diol" RELATED [UniProt:] synonym: "cis-1,2-Dihydrobenzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "cis-Benzeneglycol" RELATED [KEGG COMPOUND:] synonym: "cis-Cyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRSQRPHLBEPTP-OLQVQODUBV" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "rel-(1R,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2205169 "Beilstein Registry Number" xref: ChemIDplus:17793-95-2 "CAS Registry Number" xref: Gmelin:200913 "Gmelin Registry Number" xref: KEGG COMPOUND:C04091 "KEGG COMPOUND" xref: UM-BBD:c0143 "UM-BBD compID" is_a: CHEBI:18887 ! cyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:16192 name: dGMP alt_id: CHEBI:10496 alt_id: CHEBI:14074 alt_id: CHEBI:19246 alt_id: CHEBI:41902 alt_id: CHEBI:41939 alt_id: CHEBI:47449 def: "A deoxyguanosine phosphate that has formula C10H14N5O7P." [] synonym: "2'-deoxy-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyguanosine 5'-monophosphate" RELATED [ChEBI:] synonym: "2'-Deoxyguanosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyguanosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyguanosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanylic acid" RELATED [KEGG COMPOUND:] synonym: "dGMP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h14,18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTFMZDNNPPEQNG-ZFTCRPPQDE" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: ChemIDplus:902-04-5 "CAS Registry Number" xref: KEGG COMPOUND:902-04-5 "CAS Registry Number" xref: KEGG COMPOUND:C00362 "KEGG COMPOUND" xref: PDBeChem:DGPdF10 "PDBeChem" xref: PDBeChem:GdF10 "PDBeChem" is_a: CHEBI:23625 ! deoxyguanosine phosphate is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate relationship: is_enantiomer_of CHEBI:41945 ! 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine relationship: is_tautomer_of CHEBI:45049 ! 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol [Term] id: CHEBI:16193 name: 3-hydroxybenzoate alt_id: CHEBI:11828 alt_id: CHEBI:20063 def: "A monohydroxybenzoate that has formula C7H5O3." [] synonym: "3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJFXRHURBJZNAO-FKCFVIOXCD" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3904772 "Beilstein Registry Number" xref: ChEBI:C00587 "KEGG COMPOUND" xref: Gmelin:327380 "Gmelin Registry Number" xref: UM-BBD:c0187 "UM-BBD compID" is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:30764 ! 3-hydroxybenzoic acid [Term] id: CHEBI:16194 name: dihydrolipoylprotein alt_id: CHEBI:14155 alt_id: CHEBI:4570 synonym: "C8H15OS2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrolipoylprotein" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02972 "KEGG COMPOUND" is_a: CHEBI:36072 ! organic prosthetic-group protein relationship: has_part CHEBI:50746 ! N(6)-dihydrolipoyl-L-lysine residue [Term] id: CHEBI:16196 name: oleic acid alt_id: CHEBI:104361 alt_id: CHEBI:25664 alt_id: CHEBI:44741 alt_id: CHEBI:7741 synonym: "CCCCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPPMHVWECSIRJ-LWWBXSLRDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:36021 ! octadec-9-enoic acid relationship: has_parent_hydride CHEBI:37604 ! cis-octadec-9-ene relationship: is_conjugate_acid_of CHEBI:30823 ! oleate [Term] id: CHEBI:16197 name: ceramide 1-phosphate alt_id: CHEBI:13955 alt_id: CHEBI:23067 alt_id: CHEBI:3548 def: "A ceramide phosphate compoud having the phosphate group in the 1-position and an unspecified acyl group atached to the nitrogen atom." [] synonym: "C19H37NO6PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "Ceramide 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "ceramide 1-phosphates" RELATED [ChEBI:] synonym: "Ceramide phosphate" RELATED [KEGG COMPOUND:] synonym: "N-(acyl)-sphing-4-enine-1-phosphate" RELATED [LIPID MAPS:] synonym: "N-Acyl ceramide phosphate" RELATED [LIPID MAPS:] xref: KEGG COMPOUND:C02960 "KEGG COMPOUND" xref: LIPID MAPS:LMSP02050000 "LIPID MAPS instance" is_a: CHEBI:13956 ! ceramide phosphate relationship: is_conjugate_acid_of CHEBI:57674 ! ceramide 1-phosphate(2-) [Term] id: CHEBI:16198 name: N-acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:12551 alt_id: CHEBI:21593 alt_id: CHEBI:7180 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04891 "KEGG COMPOUND" is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:16199 name: urea alt_id: CHEBI:15292 alt_id: CHEBI:202073 alt_id: CHEBI:27218 alt_id: CHEBI:46379 alt_id: CHEBI:9888 def: "A monocarboxylic acid amide that has formula CH4N2O." [] synonym: "carbamide" RELATED INN [ChEBI:] synonym: "Carbamide" RELATED [KEGG COMPOUND:] synonym: "carbonyldiamide" RELATED [NIST Chemistry WebBook:] synonym: "CH4N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2NC(O)NH2" RELATED [ChEBI:] synonym: "Harnstoff" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSQUKJJJFZCRTK-UBUOBULFCP" RELATED InChIKey [ChEBI:] synonym: "Karbamid" RELATED [ChEBI:] synonym: "NC(N)=O" RELATED SMILES [ChEBI:] synonym: "ur" RELATED [IUPAC:] synonym: "urea" EXACT IUPAC_NAME [IUPAC:] synonym: "Urea" EXACT [KEGG COMPOUND:] synonym: "UREA" EXACT [PDBeChem:] synonym: "uree" RELATED [ChEBI:] xref: Beilstein:635724 "Beilstein Registry Number" xref: ChemIDplus:57-13-6 "CAS Registry Number" xref: Gmelin:1378 "Gmelin Registry Number" xref: KEGG COMPOUND:57-13-6 "CAS Registry Number" xref: KEGG COMPOUND:C00086 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-13-6 "CAS Registry Number" xref: PDBeChem:URE "PDBeChem" xref: UM-BBD:c0165 "UM-BBD compID" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:28976 ! carbonic acid relationship: is_tautomer_of CHEBI:48376 ! carbamimidic acid [Term] id: CHEBI:16200 name: questin alt_id: CHEBI:14997 alt_id: CHEBI:26486 alt_id: CHEBI:548277 alt_id: CHEBI:8706 def: "A hydroxyanthraquinone that has formula C16H12O5." [] synonym: "1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione" RELATED [IUPAC:] synonym: "1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione" RELATED [IUBMB:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "emodin-8-methyl ether" RELATED [ChemIDplus:] synonym: "InChI=1/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UUNPIWCQMVNINR-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Questin" EXACT [KEGG COMPOUND:] xref: Beilstein:2061188 "Beilstein Registry Number" xref: ChemIDplus:3774-64-9 "CAS Registry Number" xref: KEGG COMPOUND:3774-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C01448 "KEGG COMPOUND" is_a: CHEBI:37485 ! hydroxyanthraquinones relationship: has_functional_parent CHEBI:42223 ! emodin [Term] id: CHEBI:16204 name: phloroglucinol alt_id: CHEBI:11159 alt_id: CHEBI:14788 alt_id: CHEBI:22710 alt_id: CHEBI:559125 alt_id: CHEBI:604688 alt_id: CHEBI:606100 alt_id: CHEBI:618666 alt_id: CHEBI:8114 def: "A benzenetriol that has formula C6H6O3." [] synonym: "1,3,5-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "1,3,5-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "benzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene-1,3,5-triol" RELATED [ChEBI:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCDYQQDYXPDABM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "Phloroglucinol" EXACT [KEGG COMPOUND:] xref: ChEBI:c0026 "UM-BBD compID" xref: KEGG COMPOUND:108-73-6 "CAS Registry Number" xref: KEGG COMPOUND:C02183 "KEGG COMPOUND" is_a: CHEBI:22707 ! benzenetriol [Term] id: CHEBI:16205 name: biphenyl-2,3-diol alt_id: CHEBI:11428 alt_id: CHEBI:13910 alt_id: CHEBI:19321 alt_id: CHEBI:3114 alt_id: CHEBI:41216 def: "A hydroxybiphenyl that has formula C12H10O2." [] synonym: "(1,1'-biphenyl)-2,3-diol" RELATED [ChemIDplus:] synonym: "2,3-biphenyldiol" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "3-Phenylcatechol" RELATED [KEGG COMPOUND:] synonym: "[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "BIPHENYL-2,3-DIOL" EXACT [PDBeChem:] synonym: "Biphenyl-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YKOQAAJBYBTSBS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(-c2ccccc2)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:1869593 "Beilstein Registry Number" xref: ChEBI:c0373 "UM-BBD compID" xref: ChemIDplus:1133-63-7 "CAS Registry Number" xref: KEGG COMPOUND:1133-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C02526 "KEGG COMPOUND" xref: PDBeChem:BPY "PDBeChem" is_a: CHEBI:24681 ! hydroxybiphenyls [Term] id: CHEBI:16206 name: sn-3-O-(geranylgeranyl)glycerol 1-phosphate alt_id: CHEBI:10644 alt_id: CHEBI:12845 alt_id: CHEBI:12846 alt_id: CHEBI:26694 def: "A 3-O-(geranylgeranyl)glycerol 1-phosphate that has formula C23H41O6P." [] synonym: "(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H41O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1/f/h25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJLPWUCPFAJINB-JRBZJFHPDH" RELATED InChIKey [ChEBI:] synonym: "sn-3-O-(Geranylgeranyl)glycerol 1-phosphate" EXACT [KEGG COMPOUND:] xref: Beilstein:6156507 "Beilstein Registry Number" xref: KEGG COMPOUND:C04590 "KEGG COMPOUND" is_a: CHEBI:48869 ! 3-O-(geranylgeranyl)glycerol 1-phosphate relationship: is_enantiomer_of CHEBI:48868 ! sn-1-O-(geranylgeranyl)glycerol 3-phosphate [Term] id: CHEBI:16207 name: 3-hydroxybenzaldehyde alt_id: CHEBI:11827 alt_id: CHEBI:1537 alt_id: CHEBI:20062 alt_id: CHEBI:491485 def: "A hydroxybenzaldehyde that has formula C7H6O2." [] synonym: "3-formylphenol" RELATED [ChemIDplus:] synonym: "3-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAVREABSGIHHMO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "m-formylphenol" RELATED [ChEBI:] synonym: "m-hydroxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "meta-hydroxybenzaldehyde" RELATED [ChemIDplus:] xref: Beilstein:507099 "Beilstein Registry Number" xref: ChemIDplus:100-83-4 "CAS Registry Number" xref: Gmelin:602042 "Gmelin Registry Number" xref: KEGG COMPOUND:100-83-4 "CAS Registry Number" xref: KEGG COMPOUND:C03067 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-83-4 "CAS Registry Number" xref: UM-BBD:c0055 "UM-BBD compID" is_a: CHEBI:24673 ! hydroxybenzaldehyde [Term] id: CHEBI:16208 name: 3-mercaptopyruvic acid alt_id: CHEBI:11847 alt_id: CHEBI:14583 alt_id: CHEBI:20103 alt_id: CHEBI:20104 alt_id: CHEBI:6767 synonym: "2-oxo-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-mercapto-2-oxopropanoic acid" RELATED [ChemIDplus:] synonym: "3-Mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "C3H4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJOLFAIGOXZBCI-JSWHHWTPCG" RELATED InChIKey [ChEBI:] synonym: "Mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CS" RELATED SMILES [ChEBI:] xref: ChemIDplus:1747058 "Beilstein Registry Number" xref: ChemIDplus:2464-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C00957 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:16209 name: hypotaurocyamine alt_id: CHEBI:14430 alt_id: CHEBI:5840 synonym: "2-(carbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-guanidinoethanesulfinic acid" RELATED [ChEBI:] synonym: "C3H9N3O2S" RELATED FORMULA [ChEBI:] synonym: "Hypotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KYRKWKDNGQIWHP-AQBJKXLCCY" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NCCS(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2355606 "Beilstein Registry Number" xref: KEGG COMPOUND:C02419 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16668 ! hypotaurine [Term] id: CHEBI:16210 name: sinapoyltartronic acid alt_id: CHEBI:15089 alt_id: CHEBI:26688 alt_id: CHEBI:9157 def: "A carboxylic ester that has formula C14H14O9." [] synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=BILXTXFCLYPNMR-LURNJYGUDW" RELATED InChIKey [ChEBI:] synonym: "Sinapoyltartronate" RELATED [KEGG COMPOUND:] synonym: "trans-sinapoyltartronate" RELATED [ChEBI:] synonym: "{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}malonic acid" RELATED [ChEBI:] xref: KEGG COMPOUND:C02750 "KEGG COMPOUND" is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:15714 ! sinapic acid [Term] id: CHEBI:16211 name: cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide alt_id: CHEBI:10467 alt_id: CHEBI:12794 alt_id: CHEBI:23282 def: "A 2-chloro-4-carboxymethylenebut-2-en-1,4-olide that has formula C6H3ClO4." [] synonym: "(2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "cis-2-Chlorodienelactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-VRVFJHGXDE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C1OC(=O)C(Cl)=C\\1" RELATED SMILES [ChEBI:] xref: Beilstein:1366698 "Beilstein Registry Number" xref: KEGG COMPOUND:115793-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C04706 "KEGG COMPOUND" xref: UM-BBD:c0293 "UM-BBD compID" is_a: CHEBI:23140 ! chlorodienelactone is_a: CHEBI:38122 ! 2-chloro-4-carboxymethylenebut-2-en-1,4-olide relationship: has_functional_parent CHEBI:18371 ! cis-4-carboxymethylenebut-2-en-4-olide [Term] id: CHEBI:16213 name: coformycin alt_id: CHEBI:14013 alt_id: CHEBI:23358 alt_id: CHEBI:3810 def: "A member of the coformycins that has formula C11H16N4O5." [] synonym: "(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Coformycin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YOOVTUPUBVHMPG-BHCMWXLGDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:11033-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C01677 "KEGG COMPOUND" is_a: CHEBI:39304 ! coformycins [Term] id: CHEBI:16214 name: dolichyl phosphate alt_id: CHEBI:14200 alt_id: CHEBI:23874 alt_id: CHEBI:4693 def: "A dolichol phosphate that has formula C20H37O4P(C5H8)n." [] synonym: "alpha-[2-methyl-4-(phosphonooxy)butyl]-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCOP(O)(O)=O)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "dolichol monophosphate" RELATED [ChemIDplus:] synonym: "Dolichol phosphate" RELATED [KEGG COMPOUND:] synonym: "Dolicholmonophosphate" RELATED [ChemIDplus:] synonym: "Dolichyl monophosphate" RELATED [ChemIDplus:] synonym: "Dolichyl phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-/f/h26-27H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYBNOAFGEKAZTA-WAOOZANBDA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12698-55-4 "CAS Registry Number" xref: KEGG COMPOUND:C00110 "KEGG COMPOUND" xref: KEGG GLYCAN:G10622 "KEGG GLYCAN" is_a: CHEBI:23875 ! dolichol phosphate [Term] id: CHEBI:16215 name: phosphonate(2-) alt_id: CHEBI:14820 alt_id: CHEBI:39856 alt_id: CHEBI:8154 def: "A phosphorus oxoanion that has formula HO3P." [] synonym: "[H]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[PHO3](2-)" RELATED [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "hydridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2/fHO3P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABLZXFCXXLZCGV-NRKFKRJNCN" RELATED InChIKey [ChEBI:] synonym: "PHO3(2-)" RELATED [IUPAC:] synonym: "phosphonate" RELATED [IUPAC:] synonym: "Phosphonate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHONATE" RELATED [PDBeChem:] xref: Gmelin:1618 "Gmelin Registry Number" xref: KEGG COMPOUND:C06701 "KEGG COMPOUND" xref: PDBeChem:2PO "PDBeChem" is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_base_of CHEBI:33462 ! phosphonate(1-) [Term] id: CHEBI:16216 name: 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid alt_id: CHEBI:11472 alt_id: CHEBI:11475 alt_id: CHEBI:19412 alt_id: CHEBI:972 synonym: "2-(Acetamidomethylene)-3-(hydroxymethyl)succinate" RELATED [KEGG COMPOUND:] synonym: "2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [KEGG COMPOUND:] synonym: "C8H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC=C(C(CO)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/f/h9,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHXUWJPOOLFBAP-CDHHYDOJCH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04690 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:19418 ! 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) [Term] id: CHEBI:16217 name: D-glucono-1,5-lactone alt_id: CHEBI:12957 alt_id: CHEBI:20988 alt_id: CHEBI:4159 alt_id: CHEBI:43753 def: "A gluconolactone that has formula C6H10O6." [] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "1,5-D-gluconolactone" RELATED [ChemIDplus:] synonym: "1,5-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Aldonolactone" RELATED [KEGG COMPOUND:] synonym: "D-gluconic acid delta-lactone" RELATED [ChemIDplus:] synonym: "D-gluconic acid lactone" RELATED [ChemIDplus:] synonym: "D-Glucono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "D-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "D-threo-Aldono-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "delta-D-gluconolactone" RELATED [ChemIDplus:] synonym: "delta-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "Glucarolactone" RELATED [KEGG COMPOUND:] synonym: "Gluconic acid lactone" RELATED [KEGG COMPOUND:] synonym: "gluconic delta-lactone" RELATED [ChemIDplus:] synonym: "Gluconic lactone" RELATED [KEGG COMPOUND:] synonym: "Gluconolactone" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOQVHQSTUBQQK-SQOUGZDYBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:83286 "Beilstein Registry Number" xref: ChemIDplus:90-80-2 "CAS Registry Number" xref: Gmelin:50890 "Gmelin Registry Number" xref: KEGG COMPOUND:90-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C00198 "KEGG COMPOUND" xref: PDBeChem:LGC "PDBeChem" is_a: CHEBI:24267 ! gluconolactone relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid [Term] id: CHEBI:16218 name: beta-D-glucose 1-phosphate alt_id: CHEBI:10398 alt_id: CHEBI:12374 alt_id: CHEBI:203589 alt_id: CHEBI:22796 alt_id: CHEBI:26049 alt_id: CHEBI:28149 alt_id: CHEBI:8142 def: "A D-glucopyranose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "1-phospho-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-ZPPHWBMEDV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Phospho-beta-D-glucoside" RELATED [KEGG COMPOUND:] xref: Beilstein:87850 "Beilstein Registry Number" xref: KEGG COMPOUND:C00663 "KEGG COMPOUND" xref: KEGG COMPOUND:C01135 "KEGG COMPOUND" is_a: CHEBI:16077 ! D-glucopyranose 1-phosphate relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:16220 name: coniferin alt_id: CHEBI:14015 alt_id: CHEBI:23370 alt_id: CHEBI:3857 alt_id: CHEBI:604430 def: "A cinnamyl alcohol beta-D-glucoside that has formula C16H22O8." [] synonym: "4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H22O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Coniferin" EXACT [KEGG COMPOUND:] synonym: "Coniferyl alcohol beta-D-glucoside" RELATED [ChemIDplus:] synonym: "InChI=1/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFLMUHDGSQZDOW-FAOXUISGBA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:531-29-3 "CAS Registry Number" xref: KEGG COMPOUND:531-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C00761 "KEGG COMPOUND" is_a: CHEBI:20346 ! cinnamyl alcohol beta-D-glucoside relationship: has_functional_parent CHEBI:17745 ! coniferol [Term] id: CHEBI:16221 name: sn-glycerol 1-phosphate alt_id: CHEBI:12844 alt_id: CHEBI:26702 alt_id: CHEBI:26703 alt_id: CHEBI:39668 alt_id: CHEBI:5450 def: "A member of the sn-glycerol 1-phosphates that has formula C3H9O6P." [] synonym: "(2S)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(glycerol 3-phosphate)" RELATED [CBN:] synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWUCVROLDVIAJX-PRLLIMAUDP" RELATED InChIKey [ChEBI:] synonym: "L-(glycerol 1-phosphate)" RELATED [CBN:] synonym: "OC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "sn-glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-Glycerol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "SN-GLYCEROL-1-PHOSPHATE" RELATED [PDBeChem:] xref: Beilstein:1723976 "Beilstein Registry Number" xref: KEGG COMPOUND:C00623 "KEGG COMPOUND" xref: PDBeChem:1GP "PDBeChem" is_a: CHEBI:14336 ! glycerol 1-phosphate is_a: CHEBI:37528 ! sn-glycerol 1-phosphates relationship: is_enantiomer_of CHEBI:15978 ! sn-glycerol 3-phosphate [Term] id: CHEBI:16222 name: D-galacto-hexodialdose alt_id: CHEBI:12930 alt_id: CHEBI:20945 alt_id: CHEBI:4131 def: "A dialdose that has formula C6H10O6." [] synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-galacto-Hexodialdose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=VYPPEYAOCURAAE-GUCUJZIJBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2440950 "Beilstein Registry Number" xref: KEGG COMPOUND:C03269 "KEGG COMPOUND" is_a: CHEBI:33926 ! dialdose [Term] id: CHEBI:16223 name: dimethylarsinate alt_id: CHEBI:14171 alt_id: CHEBI:23807 alt_id: CHEBI:4619 alt_id: CHEBI:48763 def: "A dimethylarsinous acid that has formula C2H6AsO2." [] synonym: "[As(CH3)2O2](-)" RELATED [ChEBI:] synonym: "C2H6AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)([O-])=O" RELATED SMILES [ChEBI:] synonym: "CACODYLATE ION" RELATED [PDBeChem:] synonym: "dimethylarsinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylarsinate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1/fC2H6AsO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGGXGZAMXPVRFZ-XWSQCFIRCQ" RELATED InChIKey [ChEBI:] synonym: "Kakodylat" RELATED [ChEBI:] synonym: "Me2AsO2(-)" RELATED [ChEBI:] xref: KEGG COMPOUND:C07308 "KEGG COMPOUND" xref: PDBeChem:CAC "PDBeChem" xref: UM-BBD:c0753 "UM-BBD compID" is_a: CHEBI:23808 ! dimethylarsinous acid relationship: has_functional_parent CHEBI:29846 ! arsinate relationship: is_conjugate_base_of CHEBI:48765 ! dimethylarsinic acid [Term] id: CHEBI:16224 name: D-mannuronic acid alt_id: CHEBI:21064 alt_id: CHEBI:4214 def: "A mannuronic acid that has formula C6H10O7." [] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-mannuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannuronic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-AWZRZLTQDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1986-14-7 "CAS Registry Number" xref: KEGG COMPOUND:6906-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C02024 "KEGG COMPOUND" is_a: CHEBI:25176 ! mannuronic acid relationship: is_conjugate_acid_of CHEBI:30624 ! D-mannuronate [Term] id: CHEBI:16225 name: S-formylglutathione alt_id: CHEBI:12746 alt_id: CHEBI:12764 alt_id: CHEBI:22044 alt_id: CHEBI:8956 def: "A S-acylglutathione that has formula C11H17N3O7S." [] synonym: "C11H17N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1/f/h13-14,17,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXAGOICBFGEBF-MHWWFCNGDS" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-formyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(S-(formyl-N-L-gamma-glutamyl)-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-Formylglutathione" EXACT [KEGG COMPOUND:] xref: ChEBI:c0270 "UM-BBD compID" xref: KEGG COMPOUND:C01031 "KEGG COMPOUND" xref: UM-BBD:50409-81-9 "CAS Registry Number" is_a: CHEBI:22032 ! S-acylglutathione [Term] id: CHEBI:16226 name: limonin alt_id: CHEBI:14509 alt_id: CHEBI:14511 alt_id: CHEBI:25042 alt_id: CHEBI:563229 alt_id: CHEBI:6467 def: "A limonoid that has formula C26H30O8." [] synonym: "(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "7,16-Dioxo-7,16-dideoxylimondiol" RELATED [ChemIDplus:] synonym: "[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "C26H30O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Citrolimonin" RELATED [ChemIDplus:] synonym: "Dictamnolactone" RELATED [ChemIDplus:] synonym: "Evodia fruit" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Evodin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDSLGBFQAGHBE-MSGMIQHVBF" RELATED InChIKey [ChEBI:] synonym: "Limonin" EXACT [KEGG COMPOUND:] synonym: "Limonoate D-ring-lactone" RELATED [KEGG COMPOUND:] synonym: "limonoic acid 3,19:16,17-dilactone" RELATED [ChEBI:] synonym: "Limonoic acid, di-delta-lactone" RELATED [ChemIDplus:] synonym: "Obaculactone" RELATED [ChemIDplus:] xref: ChemIDplus:1180-71-8 "CAS Registry Number" xref: KEGG COMPOUND:1180-71-8 "CAS Registry Number" xref: KEGG COMPOUND:C03514 "KEGG COMPOUND" xref: KEGG DRUG:D00173 "KEGG DRUG" is_a: CHEBI:39434 ! limonoid relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:16227 name: pyridine alt_id: CHEBI:113349 alt_id: CHEBI:14974 alt_id: CHEBI:26415 alt_id: CHEBI:8662 def: "A compound comprising a benzene core in which one -CH group is replaced by a nitrogen atom." [] synonym: "Azabenzene" RELATED [KEGG COMPOUND:] synonym: "azine" RELATED [ChEBI:] synonym: "c1ccncc1" RELATED SMILES [ChEBI:] synonym: "C5H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JUJWROOIHBZHMG-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "py" RELATED [IUPAC:] synonym: "pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyridine" EXACT [KEGG COMPOUND:] xref: Beilstein:103233 "Beilstein Registry Number" xref: ChemIDplus:110-86-1 "CAS Registry Number" xref: Gmelin:1996 "Gmelin Registry Number" xref: KEGG COMPOUND:110-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C00747 "KEGG COMPOUND" xref: NIST Chemistry WebBook:110-86-1 "CAS Registry Number" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:50893 ! azaarene [Term] id: CHEBI:16228 name: 2,2-dialkylglycine alt_id: CHEBI:11405 alt_id: CHEBI:19288 alt_id: CHEBI:859 synonym: "2,2-Dialkylglycine" EXACT [KEGG COMPOUND:] synonym: "2,2-dialkylglycines" RELATED [ChEBI:] synonym: "C2H3NO2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC([*])([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02623 "KEGG COMPOUND" is_a: CHEBI:24373 ! glycine derivative relationship: is_tautomer_of CHEBI:57689 ! 2,2-dialkylglycine zwitterion [Term] id: CHEBI:16229 name: 3beta-hydroxy-5beta-pregnan-20-one alt_id: CHEBI:11910 alt_id: CHEBI:1721 def: "A 3-hydroxy-5beta-pregnan-20-one that has formula C21H34O2." [] synonym: "(3beta,5beta)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3beta-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-Hydroxy-5beta-pregnane-20-one" RELATED [KEGG COMPOUND:] synonym: "3beta-hydroxy-5beta-tetrahydroprogesterone" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "epipregnanolone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-GRWISUQFBL" RELATED InChIKey [ChEBI:] xref: Beilstein:3035289 "Beilstein Registry Number" xref: ChemIDplus:128-21-2 "CAS Registry Number" xref: KEGG COMPOUND:C11825 "KEGG COMPOUND" xref: NIST Chemistry WebBook:128-21-2 "CAS Registry Number" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:50171 ! 3-hydroxy-5beta-pregnan-20-one [Term] id: CHEBI:16230 name: 5-hydroxypentanoate alt_id: CHEBI:12140 alt_id: CHEBI:20592 alt_id: CHEBI:2080 def: "A hydroxy monocarboxylic acid anion that has formula C5H9O3." [] synonym: "5-hydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxypentanoate" EXACT [KEGG COMPOUND:] synonym: "5-hydroxyvalerate" RELATED [ChEBI:] synonym: "C5H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1/fC5H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOJOSOUIAQEDH-DGRFWCLRCD" RELATED InChIKey [ChEBI:] synonym: "OCCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02804 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:45564 ! 5-hydroxypentanoic acid [Term] id: CHEBI:16231 name: cis-4-hydroxy-D-proline alt_id: CHEBI:10479 alt_id: CHEBI:12797 alt_id: CHEBI:23300 def: "A 4-hydroxyproline that has formula C5H9NO3." [] synonym: "(4R)-4-hydroxy-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-4-hydroxy-D-proline" EXACT [ChEBI:] synonym: "cis-4-Hydroxy-D-proline" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-GCOGGRLPDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CN[C@H](C1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:2584-71-6 "CAS Registry Number" xref: KEGG COMPOUND:C03440 "KEGG COMPOUND" is_a: CHEBI:20392 ! 4-hydroxyproline [Term] id: CHEBI:16232 name: N(6)-acyl-L-lysine alt_id: CHEBI:12666 alt_id: CHEBI:21878 alt_id: CHEBI:7412 synonym: "C7H13N2O3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N(6)-acyl-L-lysines" RELATED [ChEBI:] synonym: "N6-Acyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02444 "KEGG COMPOUND" is_a: CHEBI:21644 ! N-acyl-L-amino acid is_a: CHEBI:25095 ! L-lysine derivative relationship: is_tautomer_of CHEBI:57691 ! N(6)-acyl-L-lysine zwitterion [Term] id: CHEBI:16233 name: (S)-cheilanthifoline alt_id: CHEBI:11061 alt_id: CHEBI:18774 alt_id: CHEBI:414 def: "A berberine alkaloid that has formula C19H19NO4." [] synonym: "(6aS)-6,6a,11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" RELATED [ChEBI:] synonym: "(6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" RELATED [KEGG COMPOUND:] synonym: "(6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquino[2,1-b]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-cheilanthifoline" EXACT [ChEBI:] synonym: "(S)-Cheilanthifoline" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "C19H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVXCQULKSPVRPK-HNNXBMFYBI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:483-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C05174 "KEGG COMPOUND" is_a: CHEBI:22754 ! berberine alkaloid [Term] id: CHEBI:16234 name: hydroxide alt_id: CHEBI:13365 alt_id: CHEBI:13419 alt_id: CHEBI:44641 alt_id: CHEBI:5594 def: "An oxygen hydride that has formula HO." [] synonym: "[O-][H]" RELATED SMILES [ChEBI:] synonym: "HO" RELATED FORMULA [KEGG COMPOUND:] synonym: "HO(-)" RELATED [UniProt:] synonym: "HO-" RELATED [KEGG COMPOUND:] synonym: "hydridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROXIDE ION" RELATED [PDBeChem:] synonym: "InChI=1/H2O/h1H2/p-1/fHO/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-GDBKARAACO" RELATED InChIKey [ChEBI:] synonym: "OH(-)" RELATED [UniProt:] synonym: "OH(-)" RELATED [IUPAC:] synonym: "OH-" RELATED [KEGG COMPOUND:] synonym: "oxidanide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14280-30-9 "CAS Registry Number" xref: Gmelin:24714 "Gmelin Registry Number" xref: KEGG COMPOUND:C01328 "KEGG COMPOUND" xref: NIST Chemistry WebBook:14280-30-9 "CAS Registry Number" xref: PDBeChem:OH "PDBeChem" is_a: CHEBI:33693 ! oxygen hydride relationship: is_conjugate_base_of CHEBI:15377 ! water [Term] id: CHEBI:16235 name: guanine alt_id: CHEBI:14371 alt_id: CHEBI:14372 alt_id: CHEBI:24443 alt_id: CHEBI:42948 alt_id: CHEBI:464690 alt_id: CHEBI:5563 def: "A purine nucleobase that has formula C5H5N5O." [] synonym: "2-amino-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-6-hydroxypurine" RELATED [KEGG COMPOUND:] synonym: "C5H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "G" RELATED [ChEBI:] synonym: "Gua" RELATED [CBN:] synonym: "Guanine" EXACT [KEGG COMPOUND:] synonym: "GUANINE" EXACT [PDBeChem:] synonym: "InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h8,10H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYTPUPDQBNUYGX-GSQBSFCVCX" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2[nH]cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:147911 "Beilstein Registry Number" xref: ChemIDplus:73-40-5 "CAS Registry Number" xref: Gmelin:431879 "Gmelin Registry Number" xref: KEGG COMPOUND:73-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C00242 "KEGG COMPOUND" xref: NIST Chemistry WebBook:73-40-5 "CAS Registry Number" xref: PDBeChem:GUN "PDBeChem" is_a: CHEBI:20702 ! 2-aminopurine is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase relationship: has_parent_hydride CHEBI:35589 ! 9H-purine [Term] id: CHEBI:16236 name: ethanol alt_id: CHEBI:113618 alt_id: CHEBI:14222 alt_id: CHEBI:23978 alt_id: CHEBI:30878 alt_id: CHEBI:30880 alt_id: CHEBI:42377 alt_id: CHEBI:44594 alt_id: CHEBI:4879 def: "A member of the ethanols that has formula C2H6O." [] synonym: "1-hydroxyethane" RELATED [ChemIDplus:] synonym: "[CH2Me(OH)]" RELATED [MolBase:] synonym: "[OEtH]" RELATED [MolBase:] synonym: "Aethanol" RELATED [ChemIDplus:] synonym: "Aethylalkohol" RELATED [ChemIDplus:] synonym: "alcohol" RELATED [NIST Chemistry WebBook:] synonym: "alcohol etilico" RELATED [ChEBI:] synonym: "alcool ethylique" RELATED [ChemIDplus:] synonym: "Alkohol" RELATED [ChemIDplus:] synonym: "C2H5OH" RELATED [ChEBI:] synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCO" RELATED SMILES [ChEBI:] synonym: "Dehydrated ethanol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "etanol" RELATED [ChEBI:] synonym: "ethanol" EXACT [ChEBI:] synonym: "ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHANOL" EXACT [PDBeChem:] synonym: "Ethanol" EXACT [KEGG COMPOUND:] synonym: "Ethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "EtOH" RELATED [ChemIDplus:] synonym: "hydroxyethane" RELATED [ChemIDplus:] synonym: "InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Methylcarbinol" RELATED [KEGG COMPOUND:] synonym: "spiritus vini" RELATED [ChEBI:] xref: Beilstein:1718733 "Beilstein Registry Number" xref: ChEBI:c0038 "UM-BBD compID" xref: ChemIDplus:64-17-5 "CAS Registry Number" xref: DrugBank:DB00898 "DrugBank" xref: Gmelin:787 "Gmelin Registry Number" xref: KEGG COMPOUND:64-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C00469 "KEGG COMPOUND" xref: KEGG DRUG:D00068 "KEGG DRUG" xref: MolBase:858 "MolBase" xref: MolBase:859 "MolBase" xref: NIST Chemistry WebBook:64-17-5 "CAS Registry Number" xref: PDBeChem:EOH "PDBeChem" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:23982 ! ethanols is_a: CHEBI:50584 ! alkyl alcohol relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:48354 ! polar solvent relationship: is_conjugate_acid_of CHEBI:52092 ! ethoxide [Term] id: CHEBI:16237 name: 4-chlorophenylacetate alt_id: CHEBI:11975 alt_id: CHEBI:11976 alt_id: CHEBI:20342 synonym: "(4-chlorophenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)Cc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "C8H6ClO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDPKJZJVTHSESZ-XDESFLCXCD" RELATED InChIKey [ChEBI:] xref: Beilstein:3665314 "Beilstein Registry Number" xref: ChEBI:C03077 "KEGG COMPOUND" xref: ChEBI:c0385 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:30749 ! 4-chlorophenylacetic acid [Term] id: CHEBI:16238 name: FAD alt_id: CHEBI:13315 alt_id: CHEBI:21125 alt_id: CHEBI:42388 alt_id: CHEBI:4956 def: "A flavin adenine dinucleotide that has formula C27H33N9O15P2." [] synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine" RELATED [ChemIDplus:] synonym: "adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]" RELATED [ChEBI:] synonym: "C27H33N9O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "FAD" EXACT [KEGG COMPOUND:] synonym: "Flavin adenine dinucleotide" RELATED [KEGG COMPOUND:] synonym: "FLAVIN-ADENINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "InChI=1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1/f/h34,44,46H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VWWQXMAJTJZDQX-DMZWQGJRDQ" RELATED InChIKey [ChEBI:] synonym: "Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine" RELATED [ChemIDplus:] synonym: "Riboflavin 5'-adenosine diphosphate" RELATED [ChemIDplus:] xref: Beilstein:1208946 "Beilstein Registry Number" xref: ChemIDplus:146-14-5 "CAS Registry Number" xref: COMe:MOL000039 "COMe" xref: Gmelin:108834 "Gmelin Registry Number" xref: KEGG COMPOUND:146-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C00016 "KEGG COMPOUND" xref: PDBeChem:FAD "PDBeChem" is_a: CHEBI:24040 ! flavin adenine dinucleotide [Term] id: CHEBI:16239 name: benzyl (2R,3S)-3-hydroxy-2-methylbutanoate alt_id: CHEBI:13886 alt_id: CHEBI:22739 alt_id: CHEBI:3050 def: "A benzyl 2-methyl-3-hydroxybutanoate that has formula C12H16O3." [] synonym: "Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "benzyl (2R,3S)-3-hydroxy-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDARBCCMTDKLBW-ZJUUUORDBU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04561 "KEGG COMPOUND" is_a: CHEBI:22748 ! benzyl 2-methyl-3-hydroxybutanoate [Term] id: CHEBI:16240 name: hydrogen peroxide alt_id: CHEBI:13355 alt_id: CHEBI:24637 alt_id: CHEBI:295106 alt_id: CHEBI:44812 alt_id: CHEBI:5586 def: "An inorganic peroxide that has formula H2O2." [] synonym: "[H]OO[H]" RELATED SMILES [ChEBI:] synonym: "[OH(OH)]" RELATED [MolBase:] synonym: "bis(hydridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen dioxide" RELATED [IUPAC:] synonym: "dihydrogen peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen(peroxide)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2" RELATED [KEGG COMPOUND:] synonym: "H2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "HOOH" RELATED [IUPAC:] synonym: "hydrogen peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogen peroxide" EXACT [KEGG COMPOUND:] synonym: "HYDROGEN PEROXIDE" EXACT [PDBeChem:] synonym: "InChI=1/H2O2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHAJPDPJQMAIIY-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oxydol" RELATED [KEGG COMPOUND:] xref: Beilstein:3587191 "Beilstein Registry Number" xref: ChemIDplus:7722-84-1 "CAS Registry Number" xref: Gmelin:509 "Gmelin Registry Number" xref: KEGG COMPOUND:7722-84-1 "CAS Registry Number" xref: KEGG COMPOUND:C00027 "KEGG COMPOUND" xref: MolBase:932 "MolBase" xref: NIST Chemistry WebBook:7722-84-1 "CAS Registry Number" xref: PDBeChem:PEO "PDBeChem" is_a: CHEBI:24837 ! inorganic peroxide is_a: CHEBI:26523 ! reactive oxygen species relationship: is_conjugate_acid_of CHEBI:29192 ! hydrogenperoxide(1-) [Term] id: CHEBI:16241 name: D-arabinose 5-phosphate alt_id: CHEBI:12916 alt_id: CHEBI:20915 alt_id: CHEBI:4104 def: "An arabinose phosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-D-arabinose" RELATED [IUPAC:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-A-5-P" RELATED [ChemIDplus:] synonym: "D-arabinose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQRONHOSHZGFQ-SBHTUCEUDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13137-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C01112 "KEGG COMPOUND" is_a: CHEBI:22600 ! arabinose phosphate relationship: has_functional_parent CHEBI:17108 ! D-arabinose [Term] id: CHEBI:16243 name: quercetin alt_id: CHEBI:103666 alt_id: CHEBI:11704 alt_id: CHEBI:14991 alt_id: CHEBI:26472 alt_id: CHEBI:45280 alt_id: CHEBI:8696 def: "A pentahydroxyflavone that has formula C15H10O7." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,7,3',4'-Pentahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" RELATED [PDBeChem:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=REFJWTPEDVJJIY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "Quercetin" EXACT [KEGG COMPOUND:] xref: Beilstein:317313 "Beilstein Registry Number" xref: ChemIDplus:117-39-5 "CAS Registry Number" xref: Gmelin:579210 "Gmelin Registry Number" xref: KEGG COMPOUND:117-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C00389 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12110004 "LIPID MAPS instance" xref: PDBeChem:QUE "PDBeChem" is_a: CHEBI:25883 ! pentahydroxyflavone [Term] id: CHEBI:16244 name: 4-(trimethylammonio)butanoate alt_id: CHEBI:12047 alt_id: CHEBI:20484 def: "An amino-acid betaine that has formula C7H15NO2." [] synonym: "4-(N-trimethylamino)butyrate" RELATED [ChemIDplus:] synonym: "4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-butyrobetaine" RELATED [ChemIDplus:] synonym: "Actinine" RELATED [ChemIDplus:] synonym: "butyrobetaine" RELATED [ChemIDplus:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "deoxycarnitine" RELATED [ChemIDplus:] synonym: "gamma-Butyrobetain" RELATED [ChemIDplus:] synonym: "gamma-butyrobetaine" RELATED [ChemIDplus:] synonym: "InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JHPNVNIEXXLNTR-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:3538300 "Beilstein Registry Number" xref: ChemIDplus:407-64-7 "CAS Registry Number" is_a: CHEBI:22860 ! amino-acid betaine relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: has_functional_parent CHEBI:30566 ! gamma-aminobutyrate relationship: is_conjugate_base_of CHEBI:1941 ! 4-(trimethylammonio)butanoic acid [Term] id: CHEBI:16246 name: D-ribitol 5-phosphate alt_id: CHEBI:13009 alt_id: CHEBI:21075 alt_id: CHEBI:4231 alt_id: CHEBI:44693 alt_id: CHEBI:45310 def: "A ribitol 5-phosphate that has formula C5H13O8P." [] synonym: "5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribitol 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-UYXRDBCVDP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01068 "KEGG COMPOUND" xref: PDBeChem:OR5 "PDBeChem" xref: PDBeChem:R5P "PDBeChem" is_a: CHEBI:37534 ! ribitol 5-phosphate relationship: has_functional_parent CHEBI:15963 ! D-ribitol [Term] id: CHEBI:16247 name: phospholipid alt_id: CHEBI:14816 alt_id: CHEBI:26063 alt_id: CHEBI:8150 def: "Lipids containing phosphoric acid as mono- or di-esters, including phosphatidic acids and phosphoglycerides." [] synonym: "C5H6O8PR3" RELATED FORMULA [KEGG COMPOUND:] synonym: "phospholipid" EXACT [UniProt:] synonym: "Phospholipid" EXACT [KEGG COMPOUND:] synonym: "phospholipids" RELATED [ChEBI:] xref: KEGG COMPOUND:C00865 "KEGG COMPOUND" is_a: CHEBI:18059 ! lipid is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:16249 name: protein disulfide alt_id: CHEBI:14941 alt_id: CHEBI:14952 alt_id: CHEBI:8565 synonym: "[protein]-disulfide" RELATED [UniProt:] synonym: "C7H9N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Protein disulfide" EXACT [KEGG COMPOUND:] synonym: "protein disulfides" RELATED [ChEBI:] xref: KEGG COMPOUND:C02582 "KEGG COMPOUND" is_a: CHEBI:36080 ! protein [Term] id: CHEBI:16250 name: N-acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12445 alt_id: CHEBI:12550 alt_id: CHEBI:21586 alt_id: CHEBI:7173 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranosyl" RELATED [IUPAC:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01306 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:16251 name: deaminohydroxyblasticidin S alt_id: CHEBI:14106 alt_id: CHEBI:23568 alt_id: CHEBI:4341 def: "A blasticidin that has formula C17H25N7O6." [] synonym: "1-{4-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl}pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(=O)[nH]c1=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "Deaminohydroxyblasticidin S" EXACT [KEGG COMPOUND:] synonym: "Desaminohydroxyblasticidin-S" RELATED [ChemIDplus:] synonym: "InChI=1/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9?,10-,13+,14-/m0/s1/f/h19,21-22,27H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=REIIQZAQCCFGIJ-VKYFGQFHDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03860 "KEGG COMPOUND" is_a: CHEBI:22905 ! blasticidin [Term] id: CHEBI:16252 name: 6-methoxymellein alt_id: CHEBI:12223 alt_id: CHEBI:20740 alt_id: CHEBI:2212 alt_id: CHEBI:542859 alt_id: CHEBI:582921 synonym: "2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one" RELATED [ChemIDplus:] synonym: "6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChemIDplus:] synonym: "6-methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChEBI:] synonym: "6-Methoxymellein" EXACT [KEGG COMPOUND:] synonym: "6-Mhmd-isocoumarin" RELATED [ChemIDplus:] synonym: "8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(C)Cc2cc(OC)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIFNAMVERSBWPS-ZCFIWIBFBK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6803-02-7 "CAS Registry Number" xref: KEGG COMPOUND:13410-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C02381 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38760 ! mellein [Term] id: CHEBI:16253 name: 2-(acetamidomethylidene)succinic acid alt_id: CHEBI:11473 alt_id: CHEBI:19413 alt_id: CHEBI:970 synonym: "2-(Acetamidomethylene)succinate" RELATED [KEGG COMPOUND:] synonym: "2-(acetamidomethylene)succinic acid" RELATED [UniProt:] synonym: "2-(acetamidomethylidene)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N\\C=C(\\CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPBSBMPDIRRVGP-YAOSOEQODP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01215 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:16254 name: 11-cis-retinyl palmitate alt_id: CHEBI:11313 alt_id: CHEBI:19121 alt_id: CHEBI:729 def: "A retinyl palmitate that has formula C36H60O2." [] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-retinyl palmitate" EXACT [ChEBI:] synonym: "11-cis-Retinyl palmitate" EXACT [KEGG COMPOUND:] synonym: "C36H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+" RELATED InChI [ChEBI:] synonym: "InChIKey=VYGQUTWHTHXGQB-SXFSSFKVBZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03455 "KEGG COMPOUND" is_a: CHEBI:15040 ! retinyl palmitate relationship: has_functional_parent CHEBI:16302 ! 11-cis-retinol [Term] id: CHEBI:16255 name: L-histidinol alt_id: CHEBI:122279 alt_id: CHEBI:13118 alt_id: CHEBI:21326 alt_id: CHEBI:6241 def: "An amino alcohol that has formula C6H11N3O." [] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(S)-2-amino-3-hydroxypropyl]imidazole" RELATED [ChEBI:] synonym: "C6H11N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQISRDCJNBUVMM-ZEYBBFMUDZ" RELATED InChIKey [ChEBI:] synonym: "L-Histidinol" EXACT [KEGG COMPOUND:] synonym: "N[C@H](CO)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00860 "KEGG COMPOUND" is_a: CHEBI:22478 ! amino alcohol is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:16256 name: 2-methyl-3-oxopropanoic acid alt_id: CHEBI:11609 alt_id: CHEBI:11610 alt_id: CHEBI:1193 alt_id: CHEBI:19682 def: "A 3-oxo monocarboxylic acid that has formula C4H6O3." [] synonym: "2-Methyl-3-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxo-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-oxo-2-methylpropanoate" RELATED [ChEBI:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VOKUMXABRRXHAR-BRMMOCHJCN" RELATED InChIKey [ChEBI:] synonym: "Methylmalonate semialdehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00349 "KEGG COMPOUND" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:16257 name: 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid alt_id: CHEBI:12094 alt_id: CHEBI:12097 alt_id: CHEBI:20533 alt_id: CHEBI:2104 alt_id: CHEBI:258259 def: "A phosphoshikimic acid that has formula C10H13O10P." [] synonym: "(3R,4S,5R)-5-(1-carboxyethenyloxy)-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-(1-Carboxyvinyl)-3-phosphoshikimate" RELATED [KEGG COMPOUND:] synonym: "5-O-(1-carboxyvinyl)-3-phosphoshikimate" RELATED [ChEBI:] synonym: "C10H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1/f/h12,14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUTYKIXIUDQOLK-HDIBZSGADS" RELATED InChIKey [ChEBI:] synonym: "O5-(1-Carboxyvinyl)-3-phosphoshikimate" RELATED [KEGG COMPOUND:] synonym: "O5-(1-carboxyvinyl)-3-phosphoshikimate" RELATED [ChEBI:] synonym: "O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01269 "KEGG COMPOUND" is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:37412 ! phosphoshikimic acid relationship: has_functional_parent CHEBI:16119 ! shikimic acid [Term] id: CHEBI:16259 name: N-acetyl-L-phenylalanine alt_id: CHEBI:12464 alt_id: CHEBI:184548 alt_id: CHEBI:21558 alt_id: CHEBI:323511 alt_id: CHEBI:7155 def: "A N-acetylphenylalanine that has formula C11H13NO3." [] synonym: "Acetyl-L-phenylalanine" RELATED [ChemIDplus:] synonym: "Acetylphenylalanine" RELATED [ChemIDplus:] synonym: "C11H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQJSKKFNMDLON-NPAGHSMQDK" RELATED InChIKey [ChEBI:] synonym: "L-N-Acetylphenylalanine" RELATED [ChemIDplus:] synonym: "N-acetyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-L-phenylalanine" EXACT [KEGG COMPOUND:] synonym: "N-Acetylphenylalanine" RELATED [ChemIDplus:] xref: Beilstein:2213853 "Beilstein Registry Number" xref: KEGG COMPOUND:2018-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C03519 "KEGG COMPOUND" is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:21626 ! N-acetylphenylalanine relationship: is_enantiomer_of CHEBI:28203 ! N-acetyl-D-phenylalanine [Term] id: CHEBI:16260 name: 2-nitrophenol alt_id: CHEBI:113415 alt_id: CHEBI:11631 alt_id: CHEBI:1225 alt_id: CHEBI:19726 def: "A mononitrophenol that has formula C6H5NO3." [] synonym: "2-hydroxynitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUPABOKLQSFBK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "o-hydroxynitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-nitrophenol" RELATED [ChemIDplus:] synonym: "Oc1ccccc1N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:775403 "Beilstein Registry Number" xref: ChemIDplus:88-75-5 "CAS Registry Number" xref: Gmelin:101867 "Gmelin Registry Number" xref: KEGG COMPOUND:88-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C01988 "KEGG COMPOUND" xref: NIST Chemistry WebBook:88-75-5 "CAS Registry Number" is_a: CHEBI:39362 ! mononitrophenol [Term] id: CHEBI:16261 name: chitosan alt_id: CHEBI:13964 alt_id: CHEBI:3599 def: "An aminoglycan that has formula C18H35N3O13." [] synonym: "(1->4)-2-amino-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:] synonym: "[4)-beta-D-GlcpN(1->]n" RELATED [IUPAC:] synonym: "beta-1,4-Poly-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C18H35N3O13" RELATED FORMULA [ChEBI:] synonym: "Chitosan" EXACT [KEGG COMPOUND:] synonym: "Deacetylchitin" RELATED [ChemIDplus:] synonym: "InChI=1/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQFQJYYMBWVMQG-IXDPLRRUBF" RELATED InChIKey [ChEBI:] synonym: "poliglusam" RELATED INN [ChemIDplus:] xref: ChemIDplus:9012-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C00734 "KEGG COMPOUND" is_a: CHEBI:22506 ! aminoglycan [Term] id: CHEBI:16264 name: UDP-N-acetyl-alpha-D-glucosamine alt_id: CHEBI:13456 alt_id: CHEBI:13473 alt_id: CHEBI:13475 alt_id: CHEBI:13476 alt_id: CHEBI:22115 alt_id: CHEBI:477502 alt_id: CHEBI:9823 def: "A UDP-amino sugar that has formula C17H27N3O17P2." [] synonym: "C17H27N3O17P2" RELATED FORMULA [ChEBI:] synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/f/h18-19,29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTYTUAZOPRMMI-BCTAQZMWDK" RELATED InChIKey [ChEBI:] synonym: "UDP-GlcNAc" RELATED [KEGG GLYCAN:] synonym: "UDP-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylglucosamine" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(acetamido-2-deoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00043 "KEGG COMPOUND" xref: KEGG GLYCAN:G10610 "KEGG GLYCAN" is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:22102 ! UDP-D-glucosamine [Term] id: CHEBI:16265 name: succinic semialdehyde alt_id: CHEBI:15126 alt_id: CHEBI:26804 alt_id: CHEBI:9305 def: "A succinate semialdehyde that has formula C4H6O3." [] synonym: "3-formylpropanoic acid" RELATED [ChemIDplus:] synonym: "3-formylpropionic acid" RELATED [ChemIDplus:] synonym: "4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "beta-formylpropionic acid" RELATED [ChemIDplus:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUJIQZEACWQSV-BRMMOCHJCE" RELATED InChIKey [ChEBI:] synonym: "semialdehyde succinique" RELATED [ChEBI:] synonym: "succinaldehydic acid" RELATED [ChemIDplus:] synonym: "Succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "succinic acid semialdehyde" RELATED [ChemIDplus:] synonym: "succinic semialdehyde" EXACT [UniProt:] synonym: "Succinic semialdehyde" EXACT [KEGG COMPOUND:] xref: Beilstein:1745187 "Beilstein Registry Number" xref: ChemIDplus:692-29-5 "CAS Registry Number" xref: KEGG COMPOUND:692-29-5 "CAS Registry Number" xref: KEGG COMPOUND:C00232 "KEGG COMPOUND" xref: UM-BBD:c0311 "UM-BBD compID" is_a: CHEBI:26805 ! succinate semialdehyde [Term] id: CHEBI:16266 name: 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate alt_id: CHEBI:11416 alt_id: CHEBI:19305 alt_id: CHEBI:871 def: "A geranylgeranylglycerol 1-phosphate that has formula C43H73O6P." [] synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate" EXACT [UniProt:] synonym: "2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H73O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/f/h44-45H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHMXLRRVANEOOG-BSYLEGHRDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04638 "KEGG COMPOUND" is_a: CHEBI:24232 ! geranylgeranylglycerol 1-phosphate [Term] id: CHEBI:16267 name: (R)-4-hydroxymandelonitrile beta-D-glucoside alt_id: CHEBI:15207 alt_id: CHEBI:26862 alt_id: CHEBI:543531 alt_id: CHEBI:9418 synonym: "(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "(R)-p-hydroxymandelonitrile-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C14H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVLTYOJHPBMILU-GMDXDWKABY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Taxiphyllin" RELATED [KEGG COMPOUND:] xref: Beilstein:92612 "Beilstein Registry Number" xref: ChemIDplus:21401-21-8 "CAS Registry Number" xref: KEGG COMPOUND:21401-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C01855 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17396 ! (R)-prunasin [Term] id: CHEBI:16268 name: nitroethane alt_id: CHEBI:116697 alt_id: CHEBI:14659 alt_id: CHEBI:25554 alt_id: CHEBI:7589 def: "A nitroalkane that has formula C2H5NO2." [] synonym: "1-nitroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C2H5NO2" RELATED FORMULA [ChEBI:] synonym: "CC[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MCSAJNNLRCFZED-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Nitroethan" RELATED [ChEBI:] synonym: "nitroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitroethane" EXACT [KEGG COMPOUND:] synonym: "nitroethane" EXACT [UniProt:] xref: Beilstein:1209324 "Beilstein Registry Number" xref: ChemIDplus:79-24-3 "CAS Registry Number" xref: Gmelin:68639 "Gmelin Registry Number" xref: KEGG COMPOUND:79-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C01837 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-24-3 "CAS Registry Number" is_a: CHEBI:7587 ! nitroalkane [Term] id: CHEBI:16269 name: N,N-dimethylaniline alt_id: CHEBI:12423 alt_id: CHEBI:21452 alt_id: CHEBI:421600 alt_id: CHEBI:7074 def: "A dimethylaniline that has formula C8H11N." [] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Dimethylaminobenzene" RELATED [KEGG COMPOUND:] synonym: "Dimethylaniline" RELATED [ChemIDplus:] synonym: "Dimethylphenylamine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JLTDJTHDQAWBAV-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-N-phenylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethylaniline" EXACT [KEGG COMPOUND:] synonym: "N,N-Dimethylbenzenamine" RELATED [KEGG COMPOUND:] synonym: "N,N-Dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethylphenylamine" RELATED [ChemIDplus:] xref: ChemIDplus:121-69-7 "CAS Registry Number" xref: KEGG COMPOUND:121-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C02846 "KEGG COMPOUND" xref: NIST Chemistry WebBook:121-69-7 "CAS Registry Number" is_a: CHEBI:23806 ! dimethylaniline is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:16270 name: benzoylagmatine alt_id: CHEBI:13884 alt_id: CHEBI:22737 alt_id: CHEBI:3039 def: "A guanidine that has formula C12H18N4O." [] synonym: "benzoylagmatine" EXACT [UniProt:] synonym: "Benzoylagmatine" EXACT [KEGG COMPOUND:] synonym: "C12H18N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/f/h13,15-16H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRBMNUPECIGKKJ-KNKLGGDFCH" RELATED InChIKey [ChEBI:] synonym: "N-(4-guanidinobutyl)benzamide" RELATED [ChEBI:] synonym: "N-[4-(carbamimidamido)butyl]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=N)NCCCCNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02253 "KEGG COMPOUND" is_a: CHEBI:24436 ! guanidines [Term] id: CHEBI:16271 name: 6-endo-hydroxycineole alt_id: CHEBI:12200 alt_id: CHEBI:20718 alt_id: CHEBI:2239 def: "A cineole that has formula C10H18O2." [] synonym: "(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-endo-Hydroxycineole" EXACT [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVCUGZBVCHODNB-OYNCUSHFBL" RELATED InChIKey [ChEBI:] xref: Beilstein:5727572 "Beilstein Registry Number" xref: KEGG COMPOUND:C03092 "KEGG COMPOUND" is_a: CHEBI:23243 ! cineole [Term] id: CHEBI:16273 name: 2-amino-3-oxo-4-(phosphonooxy)butanoic acid alt_id: CHEBI:11506 alt_id: CHEBI:163770 alt_id: CHEBI:996 def: "A O-phosphoamino acid that has formula C4H8NO7P." [] synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoic acid" EXACT [UniProt:] synonym: "2-Amino-3-oxo-4-phosphonooxybutyrate" RELATED [KEGG COMPOUND:] synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKSRFWSQAKTOE-LTOSFFJOCW" RELATED InChIKey [ChEBI:] synonym: "NC(C(O)=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C07335 "KEGG COMPOUND" is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:16274 name: 5,12-dihydroxanthommatin alt_id: CHEBI:12073 alt_id: CHEBI:1991 alt_id: CHEBI:20505 def: "A xanthommatin that has formula C20H15N3O8." [] synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-6,12-dihydro-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,12-Dihydroxanthommatin" EXACT [KEGG COMPOUND:] synonym: "C20H15N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5,8,23H,4,6,21H2,(H,22,25)(H,27,28)(H,29,30)/f/h25,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDHIWWOBUBEBOR-WDHVMHCGCH" RELATED InChIKey [ChEBI:] synonym: "NC(CC(=O)c1cccc2OC3=C(Nc12)c1c(O)cc(nc1C(=O)C3)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:25705-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C03476 "KEGG COMPOUND" is_a: CHEBI:27323 ! xanthommatins [Term] id: CHEBI:16275 name: all-trans-octaprenyl diphosphate alt_id: CHEBI:10194 alt_id: CHEBI:12781 alt_id: CHEBI:22346 alt_id: CHEBI:44585 def: "An octaprenyl diphosphate that has formula C40H68O7P2." [] synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE" RELATED [PDBeChem:] synonym: "all-trans-Octaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "all-trans-octaprenyl pyrophosphate" RELATED [ChEBI:] synonym: "C40H68O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Farnesylfarnesylgeraniol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+/f/h41-42,44H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKKLDISSULFFQO-OGYOCHPFDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04146 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070226 "LIPID MAPS instance" xref: PDBeChem:OTP "PDBeChem" is_a: CHEBI:53045 ! octaprenyl diphosphate [Term] id: CHEBI:16278 name: 2-hydroxy-3-oxoadipic acid alt_id: CHEBI:1122 alt_id: CHEBI:11582 alt_id: CHEBI:19604 def: "An oxo dicarboxylic acid that has formula C6H8O6." [] synonym: "2-Hydroxy-3-oxoadipate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/f/h8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVIFFQAOYQDXGL-CLBBIOQLCO" RELATED InChIKey [ChEBI:] synonym: "OC(C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03217 "KEGG COMPOUND" is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: has_functional_parent CHEBI:30832 ! adipic acid [Term] id: CHEBI:16279 name: 1-O-trans-cinnamoyl-beta-D-glucopyranose alt_id: CHEBI:10721 alt_id: CHEBI:11214 alt_id: CHEBI:12880 alt_id: CHEBI:27074 synonym: "1-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-trans-Cinnamoyl-beta-D-glucopyranose" EXACT [KEGG COMPOUND:] synonym: "C15H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJGRGYBLAHPYOM-HOLMNUNMBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "trans-Cinnamoyl beta-D-glucoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04164 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:16281 name: 3-(2-carboxyethenyl)-cis,cis-muconic acid alt_id: CHEBI:11717 alt_id: CHEBI:1421 alt_id: CHEBI:19920 def: "A tricarboxylic acid that has formula C9H8O6." [] synonym: "(2Z,5Z)-4-(carboxymethylidene)hepta-2,5-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-Carboxyethenyl)-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "3-(2-carboxyethenyl)-cis,cis-muconate" RELATED [ChEBI:] synonym: "3-(2-carboxyethenyl)-cis,cis-muconic acid" EXACT [UniProt:] synonym: "3-(2-carboxyvinyl)-cis,cis-muconate" RELATED [ChEBI:] synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WKDXBDTUVVLFQV-QNAKMDEYDM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(=CC(O)=O)/C=C\\C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04366 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:16282 name: 2-ureidoglycine alt_id: CHEBI:15294 alt_id: CHEBI:27222 alt_id: CHEBI:9890 def: "A glycine derivative that has formula C3H7N3O3." [] synonym: "2-(carbamoylamino)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "amino(carbamoylamino)acetic acid" RELATED [IUPAC:] synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTFWFHCECSOPSX-LWCJSJAMCH" RELATED InChIKey [ChEBI:] synonym: "NC(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Ureidoglycine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02091 "KEGG COMPOUND" is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:16283 name: L-cystine alt_id: CHEBI:13097 alt_id: CHEBI:21278 alt_id: CHEBI:6209 def: "A cystine that has formula C6H12N2O4S2." [] synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "(R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)" RELATED [ChemIDplus:] synonym: "3,3'-Dithiobis-L-alanine" RELATED [ChemIDplus:] synonym: "beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta'-dithiodialanine" RELATED [NIST Chemistry WebBook:] synonym: "bis(beta-amino-beta-carboxyethyl) disulfide" RELATED [NIST Chemistry WebBook:] synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-JYGOYGMTDR" RELATED InChIKey [ChEBI:] synonym: "L-alpha-Diamino-beta-dithiolactic acid" RELATED [KEGG COMPOUND:] synonym: "L-cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Cystine" EXACT [KEGG COMPOUND:] synonym: "L-Dicysteine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "oxidized L-cysteine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1728094 "Beilstein Registry Number" xref: ChemIDplus:56-89-3 "CAS Registry Number" xref: Gmelin:397179 "Gmelin Registry Number" xref: KEGG COMPOUND:56-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C00491 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-89-3 "CAS Registry Number" is_a: CHEBI:17376 ! cystine relationship: is_enantiomer_of CHEBI:35494 ! D-cystine relationship: is_tautomer_of CHEBI:35491 ! L-cystine zwitterion [Term] id: CHEBI:16284 name: dATP alt_id: CHEBI:10491 alt_id: CHEBI:14069 alt_id: CHEBI:19238 alt_id: CHEBI:317889 alt_id: CHEBI:42290 def: "A purine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H16N5O12P3." [] synonym: "2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyadenosine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-Deoxyadenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H16N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "dATP" EXACT [KEGG COMPOUND:] synonym: "Deoxyadenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20,22H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SUYVUBYJARFZHO-NMFACBEJDB" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:1927-31-7 "CAS Registry Number" xref: KEGG COMPOUND:C00131 "KEGG COMPOUND" is_a: CHEBI:19237 ! 2'-deoxyadenosine 5'-phosphate is_a: CHEBI:37042 ! purine 2'-deoxyribonucleoside 5'-triphosphate [Term] id: CHEBI:16285 name: phytanic acid alt_id: CHEBI:26111 alt_id: CHEBI:8189 def: "A branched-chain saturated fatty acid derived from the phytol side-chain of chlorophyll, which appears in humans following the ingestion of fat-containing foods." [] synonym: "3,7,11,15-tetramethyl-hexadecanoic acid" RELATED [LIPID MAPS:] synonym: "3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLCKHJSFHOZMDR-PKSOQXRJCA" RELATED InChIKey [ChEBI:] synonym: "Phytanate" RELATED [KEGG COMPOUND:] synonym: "Phytanic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:1789963 "Beilstein Registry Number" xref: ChemIDplus:14721-66-5 "CAS Registry Number" xref: CiteXplore:12187408 "PubMed citation" xref: CiteXplore:17956237 "PubMed citation" xref: KEGG COMPOUND:14721-66-5 "CAS Registry Number" xref: KEGG COMPOUND:C01607 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020251 "LIPID MAPS instance" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39417 ! branched-chain saturated fatty acid relationship: has_functional_parent CHEBI:15756 ! palmitic acid relationship: has_parent_hydride CHEBI:48937 ! phytane relationship: is_conjugate_acid_of CHEBI:37257 ! phytanate [Term] id: CHEBI:16286 name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde alt_id: CHEBI:11907 alt_id: CHEBI:1718 def: "A 3beta-sterol that has formula C29H48O2." [] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C29H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCOOTBJPHHNRCV-AQTSNUJDBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11509 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:35865 ! 5alpha-cholest-7-ene [Term] id: CHEBI:16287 name: UDP-N-acetyl-D-mannosamine alt_id: CHEBI:13457 alt_id: CHEBI:13474 alt_id: CHEBI:22116 alt_id: CHEBI:9824 def: "A UDP-amino sugar that has formula C17H27N3O17P2." [] synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O16P2/c1-7-9(5-22)35-17(12(13(7)25)19-8(2)23)36-39(31,32)37-38(29,30)33-6-10-14(26)15(27)16(34-10)21-4-3-11(24)20-18(21)28/h3-4,7,9-10,12-17,22,25-27H,5-6H2,1-2H3,(H,19,23)(H,29,30)(H,31,32)(H,20,24,28)/t7-,9-,10-,12+,13+,14-,15-,16-,17?/m1/s1/f/h19-20,29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=WUEAMALDLPJPCF-WALDTNSFDS" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetyl-D-mannosamine" EXACT [KEGG COMPOUND:] synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01170 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar [Term] id: CHEBI:16288 name: O-acetyl-L-homoserine alt_id: CHEBI:12684 alt_id: CHEBI:12709 alt_id: CHEBI:21937 alt_id: CHEBI:7667 def: "A O-acetylhomoserine that has formula C6H11NO4." [] synonym: "(2S)-4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXZBWSIAGGPCB-RJFJIGAVDN" RELATED InChIKey [ChEBI:] synonym: "O-Acetyl-L-homoserine" EXACT [KEGG COMPOUND:] xref: Beilstein:1724342 "Beilstein Registry Number" xref: KEGG COMPOUND:C01077 "KEGG COMPOUND" is_a: CHEBI:22195 ! acetyl-amino acid is_a: CHEBI:7671 ! O-acetylhomoserine relationship: has_functional_parent CHEBI:15699 ! L-homoserine relationship: is_enantiomer_of CHEBI:37034 ! O-acetyl-D-homoserine [Term] id: CHEBI:16289 name: beta-D-galactosyl group alt_id: CHEBI:10414 alt_id: CHEBI:12372 alt_id: CHEBI:22777 synonym: "beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl" RELATED [ChEBI:] synonym: "beta-D-galactosyl-R" RELATED [UniProt:] synonym: "beta-D-Galp" RELATED [JCBN:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:22778 ! beta-D-galactosyl groups [Term] id: CHEBI:16290 name: 5alpha-cholesta-7,24-dien-3beta-ol alt_id: CHEBI:12171 alt_id: CHEBI:2140 alt_id: CHEBI:23183 def: "A 3beta-sterol that has formula C27H44O." [] synonym: "(3beta,5alpha)-cholesta-7,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "5alpha-cholesta-7,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Cholesta-7,24-dien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholesta-7,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKEPPDGGTSZLBL-SKCNUYALBR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:651-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C05439 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:16291 name: 1-alkyl-2-acetyl-sn-glycerol alt_id: CHEBI:11240 alt_id: CHEBI:18980 alt_id: CHEBI:19006 alt_id: CHEBI:596 is_a: CHEBI:19009 ! 1-alkyl-2-acylglycerol [Term] id: CHEBI:16292 name: D-arabinono-1,4-lactone alt_id: CHEBI:12914 alt_id: CHEBI:20913 alt_id: CHEBI:4102 def: "An arabinono-1,4-lactone that has formula C5H8O5." [] synonym: "(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-D-Arabinonolactone" RELATED [ChemIDplus:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Arabinonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-Arabinono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "D-Arabonolactone" RELATED [ChemIDplus:] synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUOKHACJLGPRHD-JJYYJPOSBD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2782-09-4 "CAS Registry Number" xref: KEGG COMPOUND:2782-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C00652 "KEGG COMPOUND" is_a: CHEBI:37422 ! arabinono-1,4-lactone relationship: has_functional_parent CHEBI:20912 ! D-arabinonic acid relationship: is_enantiomer_of CHEBI:17100 ! L-arabinono-1,4-lactone [Term] id: CHEBI:16294 name: barbituric acid alt_id: CHEBI:22692 alt_id: CHEBI:2993 def: "Perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active." [] synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "Barbituric acid" EXACT [KEGG COMPOUND:] synonym: "Barbitursaeure" RELATED [ChEBI:] synonym: "C4H4N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNYOPLTXPVRDBG-JYEHRPOACG" RELATED InChIKey [ChEBI:] synonym: "Malonylharnstoff" RELATED [ChEBI:] synonym: "Malonylurea" RELATED [KEGG COMPOUND:] synonym: "O=C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:120502 "Beilstein Registry Number" xref: ChemIDplus:67-52-7 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:101571 "Gmelin Registry Number" xref: KEGG COMPOUND:67-52-7 "CAS Registry Number" xref: KEGG COMPOUND:C00813 "KEGG COMPOUND" xref: NIST Chemistry WebBook:67-52-7 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates relationship: has_role CHEBI:35703 ! xenobiotic relationship: is_conjugate_acid_of CHEBI:29745 ! barbiturate [Term] id: CHEBI:16296 name: D-tryptophan alt_id: CHEBI:13028 alt_id: CHEBI:201009 alt_id: CHEBI:21110 alt_id: CHEBI:42157 alt_id: CHEBI:4257 def: "A tryptophan that has formula C11H12N2O2." [] synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "(R)-tryptophan" RELATED [ChemIDplus:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-TRYPTOPHAN" EXACT [PDBeChem:] synonym: "D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tryptophan" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-LBZSZPPHDX" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:86198 "Beilstein Registry Number" xref: ChemIDplus:153-94-6 "CAS Registry Number" xref: Gmelin:83743 "Gmelin Registry Number" xref: KEGG COMPOUND:153-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C00525 "KEGG COMPOUND" xref: PDBeChem:DTR "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:27897 ! tryptophan relationship: is_conjugate_acid_of CHEBI:32716 ! D-tryptophanate relationship: is_conjugate_base_of CHEBI:32717 ! D-tryptophanium relationship: is_enantiomer_of CHEBI:16828 ! L-tryptophan [Term] id: CHEBI:16298 name: D-mannitol 1-phosphate alt_id: CHEBI:12997 alt_id: CHEBI:21051 alt_id: CHEBI:4205 def: "An alditol 1-phosphate that has formula C6H15O9P." [] synonym: "1-O-phosphono-D-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-mannitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-XFRZTZETDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00644 "KEGG COMPOUND" is_a: CHEBI:22292 ! alditol 1-phosphate is_a: CHEBI:24582 ! hexitol phosphate relationship: has_functional_parent CHEBI:16899 ! D-mannitol [Term] id: CHEBI:16299 name: dehydrocoformycin alt_id: CHEBI:12269 alt_id: CHEBI:20811 alt_id: CHEBI:2324 def: "A coformycin that has formula C11H14N4O5." [] synonym: "3-(beta-D-ribofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Oxocoformycin" RELATED [KEGG COMPOUND:] synonym: "C11H14N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PICFAMQFTUCMDC-AIWWCKTDDT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2C(=O)CNC=Nc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02243 "KEGG COMPOUND" is_a: CHEBI:39304 ! coformycins [Term] id: CHEBI:16300 name: alpha-D-ribose 1-phosphate alt_id: CHEBI:10269 alt_id: CHEBI:12329 alt_id: CHEBI:12330 alt_id: CHEBI:22412 alt_id: CHEBI:45429 alt_id: CHEBI:45482 def: "A D-ribose 1-phosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-alpha-D-ribofuranose" RELATED [ChEBI:] synonym: "1-phospho-alpha-D-ribofuranose" RELATED [ChEBI:] synonym: "alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-ribose 1-phosphate" EXACT [ChEBI:] synonym: "alpha-D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJDFQJKERBOBM-MGGMCEATDD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Ribose 1-phosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:14075-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C00442 "KEGG COMPOUND" is_a: CHEBI:35425 ! D-ribose 1-phosphate relationship: has_functional_parent CHEBI:45506 ! alpha-D-ribose [Term] id: CHEBI:16301 name: nitrite alt_id: CHEBI:14658 alt_id: CHEBI:407956 alt_id: CHEBI:44396 alt_id: CHEBI:7585 def: "A nitrogen oxoanion that has formula NO2." [] synonym: "[NO2](-)" RELATED [IUPAC:] synonym: "[O-]N=O" RELATED SMILES [ChEBI:] synonym: "dioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxonitrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HNO2/c2-1-3/h(H,2,3)/p-1/fNO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOVCWXUNBOPUCH-WGUZLGQDCI" RELATED InChIKey [ChEBI:] synonym: "Nitrit" RELATED [ChEBI:] synonym: "nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrite" EXACT [KEGG COMPOUND:] synonym: "nitrite anion" RELATED [ChemIDplus:] synonym: "NITRITE ION" RELATED [PDBeChem:] synonym: "nitrite(1-)" RELATED [ChemIDplus:] synonym: "nitrous acid, ion(1-)" RELATED [ChemIDplus:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "NO2(-)" RELATED [IUPAC:] xref: ChemIDplus:14797-65-0 "CAS Registry Number" xref: Gmelin:977 "Gmelin Registry Number" xref: KEGG COMPOUND:C00088 "KEGG COMPOUND" xref: NIST Chemistry WebBook:14797-65-0 "CAS Registry Number" xref: PDBeChem:NO2 "PDBeChem" is_a: CHEBI:33458 ! nitrogen oxoanion relationship: is_conjugate_base_of CHEBI:25567 ! nitrous acid [Term] id: CHEBI:16302 name: 11-cis-retinol alt_id: CHEBI:11310 alt_id: CHEBI:11312 alt_id: CHEBI:19120 alt_id: CHEBI:728 def: "A retinol that has formula C20H30O." [] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-Retinol" EXACT [KEGG COMPOUND:] synonym: "11-cis-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIPGXGPPPQFEQ-IOUUIBBYBC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00899 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01090005 "LIPID MAPS instance" is_a: CHEBI:50211 ! retinol [Term] id: CHEBI:16303 name: 3-amino-L-alanine alt_id: CHEBI:21190 alt_id: CHEBI:267432 alt_id: CHEBI:6153 def: "A 3-aminoalanine that has formula C3H8N2O2." [] synonym: "(2S)-2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-ODVHTPRODC" RELATED InChIKey [ChEBI:] synonym: "L-2,3-Diaminopropanoate" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Diaminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Diaminopropionate" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Diaminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "NC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:4033-39-0 "CAS Registry Number" xref: KEGG COMPOUND:4033-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C03401 "KEGG COMPOUND" is_a: CHEBI:18383 ! 3-aminoalanine relationship: has_functional_parent CHEBI:16977 ! L-alanine relationship: is_conjugate_acid_of CHEBI:13043 ! 3-amino-L-alaninate [Term] id: CHEBI:16304 name: cob(II)alamin alt_id: CHEBI:14005 alt_id: CHEBI:23330 alt_id: CHEBI:3786 def: "A cobalamin that has formula C62H89CoN13O14P." [] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](c5cc(C)c(C)cc45)[Co]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C62H89CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "cob(II)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "Cob(II)alamin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H89N13O14P.Co/h69,85H,63-68H2;/q-1;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:] synonym: "InChIKey=OMAOKVYASDIYQG-FCKITIPQDN" RELATED InChIKey [ChEBI:] synonym: "vitamin B-12r" RELATED [CBN:] synonym: "Vitamin B12r" RELATED [KEGG COMPOUND:] xref: ChemIDplus:14463-33-3 "CAS Registry Number" xref: COMe:MOL000033 "COMe" xref: Gmelin:1243558 "Gmelin Registry Number" xref: KEGG COMPOUND:14463-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C00541 "KEGG COMPOUND" is_a: CHEBI:30411 ! cobalamin [Term] id: CHEBI:16305 name: N(2),N(5)-dibenzoyl-L-ornithine alt_id: CHEBI:12629 alt_id: CHEBI:21807 alt_id: CHEBI:7362 def: "A N2,N5-diacyl-L-ornithine that has formula C19H20N2O4." [] synonym: "(2S)-2,5-bis(benzoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H20N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1/f/h20-21,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTRBNFOLBJWRAO-MSISPRBTDC" RELATED InChIKey [ChEBI:] synonym: "L-Ornithuric acid" RELATED [KEGG COMPOUND:] synonym: "N(2),N(5)-dibenzoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2,N5-Dibenzoyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "OC(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03712 "KEGG COMPOUND" is_a: CHEBI:21806 ! N2,N5-diacyl-L-ornithine [Term] id: CHEBI:16307 name: anthocyanidin 3-O-beta-D-glucoside alt_id: CHEBI:13840 alt_id: CHEBI:22571 alt_id: CHEBI:2754 def: "An anthocyanidin glucoside having the glucosyl residue at the 3-position attached via a beta-linkage." [] synonym: "Anthocyanidin-3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "Anthocyanidin-3-O-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H19O10R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03940 "KEGG COMPOUND" is_a: CHEBI:22569 ! anthocyanidin glucoside [Term] id: CHEBI:16308 name: sucrose 6(F)-phosphate alt_id: CHEBI:15129 alt_id: CHEBI:15130 alt_id: CHEBI:26813 alt_id: CHEBI:9315 def: "A disaccharide phosphate that has formula C12H23O14P." [] synonym: "6-O-phosphono-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJTTXANTBQDXME-JYZUVADVDJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "sucrose 6(F)-phosphate" EXACT [UniProt:] synonym: "Sucrose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sucrose 6F-phosphate" RELATED [KEGG COMPOUND:] synonym: "sugar 1-phosphate" RELATED [ChEBI:] xref: KEGG COMPOUND:C02591 "KEGG COMPOUND" is_a: CHEBI:23843 ! disaccharide phosphate relationship: has_functional_parent CHEBI:17992 ! sucrose [Term] id: CHEBI:16309 name: 4-sulfobenzoate(1-) alt_id: CHEBI:12045 def: "A sulfobenzoate that has formula C7H5O5S." [] synonym: "4-sulfobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sulphobenzoate" RELATED [ChEBI:] synonym: "C7H5O5S" RELATED FORMULA [ChEBI:] synonym: "HO3S-C6H4-COO(-)" RELATED [ChEBI:] synonym: "InChI=1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-1/fC7H5O5S/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWAQOZGATRIYQG-PCODOHAKCQ" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38036 ! sulfobenzoate relationship: is_conjugate_base_of CHEBI:30789 ! 4-sulfobenzoic acid [Term] id: CHEBI:16310 name: sulcatone alt_id: CHEBI:15134 alt_id: CHEBI:168730 alt_id: CHEBI:26818 alt_id: CHEBI:9324 def: "A heptenone that has formula C8H14O." [] synonym: "6-Methyl-5-hepten-2-one" RELATED [KEGG COMPOUND:] synonym: "6-methyl-5-hepten-2-one" RELATED [ChEBI:] synonym: "6-methylhept-5-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methylhept-5-en-2-one" RELATED [KEGG COMPOUND:] synonym: "6-methylhept-5-en-2-one" RELATED [ChEBI:] synonym: "C8H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UHEPJGULSIKKTP-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Sulcatone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:110-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C07287 "KEGG COMPOUND" is_a: CHEBI:24523 ! heptenone [Term] id: CHEBI:16311 name: dCTP alt_id: CHEBI:10494 alt_id: CHEBI:14072 alt_id: CHEBI:19243 def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C9H16N3O13P3." [] synonym: "2'-deoxycytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxycytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H16N3O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "dCTP" EXACT [KEGG COMPOUND:] synonym: "Deoxycytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16,18,20H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGWHQCVHVJXOKC-LCKPOGBRDR" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:2056-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C00458 "KEGG COMPOUND" is_a: CHEBI:37043 ! pyrimidine 2'-deoxyribonucleoside 5'-triphosphate is_a: CHEBI:37092 ! 2'-deoxycytidine phosphate [Term] id: CHEBI:16312 name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid alt_id: CHEBI:1703 alt_id: CHEBI:20227 alt_id: CHEBI:20228 def: "An oxo-5beta-cholanic acid that has formula C24H38O5." [] synonym: "(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3,7-dihydroxy-12-oxocholanoic acid" RELATED [ChemIDplus:] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H38O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIHNUBCEFJLAGN-KBVUJKESDA" RELATED InChIKey [ChEBI:] xref: Beilstein:3224670 "Beilstein Registry Number" xref: ChemIDplus:2458-08-4 "CAS Registry Number" xref: KEGG COMPOUND:C01292 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010176 "LIPID MAPS instance" is_a: CHEBI:25753 ! oxo-5beta-cholanic acid relationship: is_conjugate_acid_of CHEBI:11901 ! 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate [Term] id: CHEBI:16313 name: D-proline alt_id: CHEBI:13008 alt_id: CHEBI:21070 alt_id: CHEBI:226727 alt_id: CHEBI:42012 alt_id: CHEBI:4226 alt_id: CHEBI:45156 def: "A proline that has formula C5H9NO2." [] synonym: "(2R)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(R)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Prolin" RELATED [ChEBI:] synonym: "D-PROLINE" EXACT [PDBeChem:] synonym: "D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Proline" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-HWFVJUDGDM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:80811 "Beilstein Registry Number" xref: ChemIDplus:344-25-2 "CAS Registry Number" xref: Gmelin:833984 "Gmelin Registry Number" xref: KEGG COMPOUND:344-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C00763 "KEGG COMPOUND" xref: PDBeChem:DPR "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:26271 ! proline relationship: is_conjugate_acid_of CHEBI:32867 ! D-prolinate relationship: is_conjugate_base_of CHEBI:32868 ! D-prolinium relationship: is_enantiomer_of CHEBI:17203 ! L-proline [Term] id: CHEBI:16314 name: N-formylmethanofuran alt_id: CHEBI:14283 alt_id: CHEBI:21718 alt_id: CHEBI:5157 synonym: "[H]C(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1" RELATED SMILES [ChEBI:] synonym: "C35H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formylmethanofuran" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24-,25+,26-,27-/m0/s1/f/h36-39,44,46,48,50,52H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGBIJPWAWLXPOC-CUGDRKHUDG" RELATED InChIKey [ChEBI:] synonym: "N(2)-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N(5)-[2-(4-{[5-(formamidomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01001 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17448 ! methanofuran [Term] id: CHEBI:16315 name: morphinone alt_id: CHEBI:14623 alt_id: CHEBI:25420 alt_id: CHEBI:526683 alt_id: CHEBI:7004 def: "A morphinane alkaloid that has formula C17H17NO3." [] synonym: "3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "InChI=1/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFBSOANQDDTNGJ-YNHQPCIGBO" RELATED InChIKey [ChEBI:] synonym: "Morphinone" EXACT [KEGG COMPOUND:] xref: ChemIDplus:467-02-7 "CAS Registry Number" xref: KEGG COMPOUND:C01735 "KEGG COMPOUND" is_a: CHEBI:25418 ! morphinane alkaloid relationship: has_functional_parent CHEBI:17303 ! morphine [Term] id: CHEBI:16316 name: N-hydroxy-L-aspartic 1-amide alt_id: CHEBI:13089 alt_id: CHEBI:21250 alt_id: CHEBI:6197 def: "A hydroxamic acid that has formula C4H8N2O4." [] synonym: "(3S)-3-amino-4-(hydroxyamino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBEKONQCRZCCRM-BGYQCXTCDU" RELATED InChIKey [ChEBI:] synonym: "L-aspartylhydroxamate" RELATED [UniProt:] synonym: "L-Aspartylhydroxamate" RELATED [KEGG COMPOUND:] synonym: "N-hydroxy-L-alpha-asparagine" RELATED [ChEBI:] synonym: "N-hydroxy-L-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-L-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "N[C@@H](CC(O)=O)C(=O)NO" RELATED SMILES [ChEBI:] is_a: CHEBI:24650 ! hydroxamic acid relationship: has_functional_parent CHEBI:21248 ! L-aspartic 1-amide [Term] id: CHEBI:16317 name: 3alpha-hydroxyglycyrrhetinic acid alt_id: CHEBI:11906 alt_id: CHEBI:1714 alt_id: CHEBI:19958 synonym: "3-alpha-hydroxyglycyrrhetinate" RELATED [ChEBI:] synonym: "3alpha-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-Hydroxyglycyrrhetinate" RELATED [KEGG COMPOUND:] synonym: "3alpha-hydroxyglycyrrhetinic acid" EXACT [UniProt:] synonym: "3betaH-glycyrrhetinate" RELATED [ChEBI:] synonym: "3betaH-glycyrrhetinic acid" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=MPDGHEJMBKOTSU-LWWJUFFRDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03930 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30853 ! glycyrrhetinic acid [Term] id: CHEBI:16318 name: 4-nitrocatechol alt_id: CHEBI:12033 alt_id: CHEBI:160120 alt_id: CHEBI:1912 alt_id: CHEBI:20456 alt_id: CHEBI:40103 def: "A catechol that has formula C6H5NO4." [] synonym: "1,2-Dihydroxy-4-nitrobenzene" RELATED [UM-BBD:] synonym: "4-nitrobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitrocatechol" EXACT [KEGG COMPOUND:] synonym: "4-Nitropyrocatechol" RELATED [ChemIDplus:] synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XJNPNXSISMKQEX-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0263 "UM-BBD compID" xref: KEGG COMPOUND:3316-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C02235 "KEGG COMPOUND" is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:16319 name: 2-acetamido-5-oxopentanoic acid alt_id: CHEBI:11493 alt_id: CHEBI:12461 alt_id: CHEBI:12577 alt_id: CHEBI:21551 alt_id: CHEBI:7152 def: "A glutamic semialdehyde that has formula C7H11NO4." [] synonym: "(2S)-2-acetamido-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-5-oxovaleric acid" RELATED [ChEBI:] synonym: "C7H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1/f/h8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCPSFKBPHHBDAI-CYLIUNMQDT" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01250 "KEGG COMPOUND" is_a: CHEBI:24313 ! glutamic semialdehyde relationship: is_conjugate_acid_of CHEBI:29123 ! 2-acetamido-5-oxopentanoate [Term] id: CHEBI:16320 name: (R)-3-aminoisobutyric acid alt_id: CHEBI:10981 alt_id: CHEBI:18661 alt_id: CHEBI:320 def: "A 3-aminoisobutyric acid that has formula C4H9NO2." [] synonym: "(2R)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3-amino-2-methylpropanoic acid" RELATED [UniProt:] synonym: "(R)-3-amino-2-methylpropanoate" RELATED [ChEBI:] synonym: "(R)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "(R)-beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-BOGZQWFHDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1720957 "Beilstein Registry Number" xref: KEGG COMPOUND:C01205 "KEGG COMPOUND" is_a: CHEBI:27389 ! 3-aminoisobutyric acid relationship: is_conjugate_acid_of CHEBI:49097 ! (R)-3-aminoisobutyrate relationship: is_enantiomer_of CHEBI:33094 ! (S)-3-aminoisobutyric acid [Term] id: CHEBI:16321 name: 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid alt_id: CHEBI:11967 alt_id: CHEBI:1792 alt_id: CHEBI:20324 def: "A tricarboxylic acid that has formula C7H6O7." [] synonym: "4-Carboxy-2-hydroxyhexa-2,4-dienedioate" RELATED [KEGG COMPOUND:] synonym: "4-carboxy-2-hydroxyhexa-2,4-dienedioic acid" EXACT [UniProt:] synonym: "4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-/f/h9,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-BIPSREGODR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C(\\C=C(/O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04451 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:16322 name: myo-inositol 1,3,4,5,6-pentakisphosphate alt_id: CHEBI:11359 alt_id: CHEBI:11367 alt_id: CHEBI:19187 alt_id: CHEBI:807 def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "1D-myo-Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-HJWHZBGMDG" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-inositol 1,3,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2495585 "Beilstein Registry Number" xref: KEGG COMPOUND:C01284 "KEGG COMPOUND" is_a: CHEBI:25447 ! myo-inositol pentakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:16323 name: plastoquinol-1 alt_id: CHEBI:14844 alt_id: CHEBI:26161 alt_id: CHEBI:8261 def: "A polyprenylhydroquinone that has formula C23H36O2." [] synonym: "2,3-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(O)C(C)=C(C)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15,22-25H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=UKLRHNCCGMWPCV-OUBUNXTGBA" RELATED InChIKey [ChEBI:] synonym: "Plastoquinol-1" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02185 "KEGG COMPOUND" is_a: CHEBI:26253 ! polyprenylhydroquinone [Term] id: CHEBI:16324 name: rifamycin O alt_id: CHEBI:15054 alt_id: CHEBI:26579 alt_id: CHEBI:8860 def: "A rifamycin that has formula C39H47NO14." [] synonym: "(2'S,12'Z,14'E,16'S,17'S,18'R,19'R,20'R,21'S,22'R,23'S,24'E)-5',17',19'-trihydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-1',4,6',11'-tetraoxo-1',2'-dihydro-6'H-spiro[1,3-dioxolane-2,9'-[2,7](epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan]-21'-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H47NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC1(OCC(=O)O1)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1/f/h40H" RELATED InChI [ChEBI:] synonym: "InChIKey=RAFHKEAPVIWLJC-TVUISELRDL" RELATED InChIKey [ChEBI:] synonym: "Rifamycin O" EXACT [KEGG COMPOUND:] synonym: "Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone" RELATED [ChemIDplus:] xref: KEGG COMPOUND:14487-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C01849 "KEGG COMPOUND" xref: LIPID MAPS:LMPK05000004 "LIPID MAPS instance" is_a: CHEBI:26580 ! rifamycin [Term] id: CHEBI:16325 name: lithocholic acid alt_id: CHEBI:1711 alt_id: CHEBI:20238 alt_id: CHEBI:20239 alt_id: CHEBI:364008 alt_id: CHEBI:504688 def: "A monohydroxy-5beta-cholanic acid that has formula C24H40O3." [] synonym: "(3alpha,5beta)-3-hydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-hydroxy-5beta-cholanic acid" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-Hydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "3alpha-hydroxy-5beta-cholanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "5beta-cholanic acid-3alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C24H40O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMEROWZSTRWXGI-CBUUBHRLDU" RELATED InChIKey [ChEBI:] synonym: "Lithocholic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:3217757 "Beilstein Registry Number" xref: ChemIDplus:434-13-9 "CAS Registry Number" xref: KEGG COMPOUND:434-13-9 "CAS Registry Number" xref: KEGG COMPOUND:C03990 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:434-13-9 "CAS Registry Number" is_a: CHEBI:3098 ! bile acid is_a: CHEBI:36260 ! monohydroxy-5beta-cholanic acid relationship: is_conjugate_acid_of CHEBI:29744 ! lithocholate [Term] id: CHEBI:16326 name: alpha-D-hexose 1-phosphate alt_id: CHEBI:10255 alt_id: CHEBI:12326 alt_id: CHEBI:22398 def: "A hexose 1-phosphate that has formula C6H13O9P." [] synonym: "alpha-D-Hexose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "alpha-D-hexose 1-phosphates" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2?,3?,4?,5?,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-YUHFBHDMDB" RELATED InChIKey [ChEBI:] synonym: "OCC1O[C@H](OP(O)(O)=O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01171 "KEGG COMPOUND" is_a: CHEBI:24588 ! hexose 1-phosphate [Term] id: CHEBI:16327 name: 2-oxosuccinamic acid alt_id: CHEBI:11646 alt_id: CHEBI:1261 alt_id: CHEBI:19757 def: "A dicarboxylic acid monoamide that has formula C4H5NO4." [] synonym: "2-Oxosuccinamate" RELATED [KEGG COMPOUND:] synonym: "2-oxosuccinamic acid" EXACT [UniProt:] synonym: "4-amino-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/f/h8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ONGPAWNLFDCRJE-FLQWSKDECQ" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02362 "KEGG COMPOUND" is_a: CHEBI:25754 ! oxo carboxylic acid is_a: CHEBI:35735 ! dicarboxylic acid monoamide [Term] id: CHEBI:16329 name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine alt_id: CHEBI:13479 alt_id: CHEBI:22131 alt_id: CHEBI:9838 def: "A UDP-glycopeptide that has formula C34H55N7O24P2." [] synonym: "C34H55N7O24P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1/f/h36-40,51,53,56,58H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBLSQNZKMJACT-XMVRWUJUDN" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys)" RELATED [ChEBI:] synonym: "uridine 5'-(3-{2-acetamido-3-O-[1-({(2S)-1-[(4-{[(1S)-5-amino-1-carboxypentyl]amino}-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl}amino)-1-oxopropan-2-yl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C05892 "KEGG COMPOUND" is_a: CHEBI:35257 ! UDP-glycopeptide [Term] id: CHEBI:16330 name: 17beta-hydroxy-5alpha-androstan-3-one alt_id: CHEBI:100852 alt_id: CHEBI:11341 alt_id: CHEBI:11342 alt_id: CHEBI:134933 alt_id: CHEBI:166876 alt_id: CHEBI:19175 alt_id: CHEBI:206455 alt_id: CHEBI:41876 alt_id: CHEBI:793 def: "An androgen that has formula C19H30O2." [] synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT [ChEBI:] synonym: "17beta-Hydroxy-5alpha-androstan-3-one" EXACT [KEGG COMPOUND:] synonym: "17beta-hydroxyandrostan-3-one" RELATED [ChEBI:] synonym: "17beta-Hydroxyandrostan-3-one" RELATED [KEGG COMPOUND:] synonym: "5alpha-dihydrotestosterone" RELATED [ChEBI:] synonym: "5alpha-Dihydrotestosterone" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "androstanolona" RELATED INN [ChemIDplus:] synonym: "androstanolone" RELATED INN [ChemIDplus:] synonym: "Androstanolone" RELATED [KEGG COMPOUND:] synonym: "androstanolonum" RELATED INN [ChemIDplus:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrotestosteron" RELATED [ChEBI:] synonym: "dihydrotestosterone" RELATED [ChEBI:] synonym: "DIHYDROTESTOSTERONE" RELATED [PDBeChem:] synonym: "InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVKAWKQGWWIWPM-ABEVXSGRBZ" RELATED InChIKey [ChEBI:] synonym: "Stanolone" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:521-18-6 "CAS Registry Number" xref: KEGG COMPOUND:521-18-6 "CAS Registry Number" xref: KEGG COMPOUND:C03917 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020042 "LIPID MAPS instance" xref: NIST Chemistry WebBook:521-18-6 "CAS Registry Number" xref: PDBeChem:DHT "PDBeChem" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50113 ! androgen relationship: has_parent_hydride CHEBI:28859 ! 5alpha-androstane [Term] id: CHEBI:16331 name: phloretate alt_id: CHEBI:14786 alt_id: CHEBI:19933 synonym: "3-(4-hydroxyphenyl)propanate" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMHMNPHRMNGLLB-IXJKMYCHCG" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CCC([O-])=O)cc1" RELATED SMILES [ChEBI:] xref: ChEBI:C01744 "KEGG COMPOUND" xref: Gmelin:1785227 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:32980 ! phloretic acid [Term] id: CHEBI:16332 name: D-xylulose 5-phosphate alt_id: CHEBI:13036 alt_id: CHEBI:21121 alt_id: CHEBI:4269 def: "A xylulose 5-phosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-D-threo-pentos-2-ulose" RELATED [IUPAC:] synonym: "5-O-phosphono-D-xylulose" RELATED [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-threo-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-Xylulose-5-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-CPJUEWOLDD" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1913425 "Beilstein Registry Number" xref: ChemIDplus:60802-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C00231 "KEGG COMPOUND" is_a: CHEBI:27354 ! xylulose 5-phosphate relationship: has_functional_parent CHEBI:17140 ! D-xylulose relationship: is_enantiomer_of CHEBI:16593 ! L-xylulose 5-phosphate [Term] id: CHEBI:16333 name: 2-arylpropionic acid alt_id: CHEBI:1025 alt_id: CHEBI:11529 def: "A class of carboxylic acids of general formula RCHCH3C(=O)OH where R represents an aryl group." [] synonym: "2-arylpropanoic acid" RELATED [ChEBI:] synonym: "2-Arylpropionate" RELATED [KEGG COMPOUND:] synonym: "2-arylpropionic acid" EXACT [UniProt:] synonym: "2-arylpropionic acids" RELATED [ChEBI:] synonym: "C3H5O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06389 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:57738 ! 2-arylpropionate [Term] id: CHEBI:16335 name: adenosine alt_id: CHEBI:105797 alt_id: CHEBI:13734 alt_id: CHEBI:22237 alt_id: CHEBI:2472 alt_id: CHEBI:40558 alt_id: CHEBI:40825 alt_id: CHEBI:40906 def: "A member of the adenosines that has formula C10H13N5O4." [] synonym: "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" RELATED [DrugBank:] synonym: "6-Amino-9-beta-D-ribofuranosyl-9H-purine" RELATED [ChemIDplus:] synonym: "9-beta-D-Ribofuranosidoadenine" RELATED [ChemIDplus:] synonym: "9-beta-D-Ribofuranosyl-9H-purin-6-amine" RELATED [ChemIDplus:] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-amine" RELATED [ChEBI:] synonym: "Ade-Rib" RELATED [CBN:] synonym: "Adenine Deoxyribonucleoside" RELATED [DrugBank:] synonym: "Adenocard" RELATED BRAND_NAME [DrugBank:] synonym: "Adenocor" RELATED BRAND_NAME [DrugBank:] synonym: "Adenoscan" RELATED BRAND_NAME [DrugBank:] synonym: "Adenosin" RELATED [ChEBI:] synonym: "adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "ADENOSINE" EXACT [PDBeChem:] synonym: "Adenosine" EXACT [KEGG COMPOUND:] synonym: "Adenyldeoxyriboside" RELATED [DrugBank:] synonym: "Ado" RELATED [CBN:] synonym: "beta-D-Adenosine" RELATED [ChemIDplus:] synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyadenosine" RELATED [DrugBank:] synonym: "Desoxyadenosine" RELATED [DrugBank:] synonym: "InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRDTQYFTABQOQ-ONGDMJDYDQ" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:93029 "Beilstein Registry Number" xref: ChemIDplus:58-61-7 "CAS Registry Number" xref: DrugBank:DB00640 "DrugBank" xref: Gmelin:53385 "Gmelin Registry Number" xref: KEGG COMPOUND:58-61-7 "CAS Registry Number" xref: KEGG COMPOUND:C00212 "KEGG COMPOUND" xref: KEGG DRUG:D00045 "KEGG DRUG" xref: NIST Chemistry WebBook:58-61-7 "CAS Registry Number" xref: PDBeChem:ADN "PDBeChem" is_a: CHEBI:22260 ! adenosines relationship: has_functional_parent CHEBI:16708 ! adenine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:16336 name: hyaluronic acid alt_id: CHEBI:14412 alt_id: CHEBI:24622 alt_id: CHEBI:24623 alt_id: CHEBI:5772 synonym: "(C14H21NO12)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "[beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n" RELATED [ChEBI:] synonym: "[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n" RELATED [KEGG COMPOUND:] synonym: "acide hyaluronique" RELATED [ChEBI:] synonym: "acido hialuronico" RELATED [ChEBI:] synonym: "hyaluronan" RELATED [ChEBI:] synonym: "hyaluronate" RELATED [UniProt:] synonym: "Hyaluronic acid" EXACT [KEGG COMPOUND:] synonym: "Hyaluronsaeure" RELATED [ChEBI:] xref: Beilstein:8538277 "Beilstein Registry Number" xref: ChemIDplus:9004-61-9 "CAS Registry Number" xref: KEGG COMPOUND:9004-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C00518 "KEGG COMPOUND" is_a: CHEBI:37395 ! mucopolysaccharide [Term] id: CHEBI:16337 name: phosphatidic acid alt_id: CHEBI:14795 alt_id: CHEBI:26023 alt_id: CHEBI:8122 def: "A derivative of glycerol in which one hydroxy group, commonly but not necessarily primary, is esterified with phosphoric acid and the other two are esterified with fatty acids." [] synonym: "1,2-Diacyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-sn-Phosphatidate" RELATED [KEGG COMPOUND:] synonym: "C5H7O8PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "Phosphatidate" RELATED [KEGG COMPOUND:] synonym: "phosphatidic acid" EXACT [UniProt:] synonym: "Phosphatidic acid" EXACT [KEGG COMPOUND:] synonym: "phosphatidic acids" RELATED [ChEBI:] xref: KEGG COMPOUND:C00416 "KEGG COMPOUND" is_a: CHEBI:37739 ! glycerophospholipid relationship: is_conjugate_acid_of CHEBI:57739 ! phosphatidate(2-) [Term] id: CHEBI:16338 name: 4-hydroxy-L-glutamate(2-) alt_id: CHEBI:11998 alt_id: CHEBI:20389 synonym: "(2S)-2-amino-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2-,3?/m0/s1/fC5H7NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-NHDKASHGDA" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C03079 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 ! L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:32812 ! 4-hydroxy-L-glutamate(1-) [Term] id: CHEBI:16341 name: oxidized adrenodoxin alt_id: CHEBI:14714 alt_id: CHEBI:7832 is_a: CHEBI:17908 ! oxidized ferredoxin is_a: CHEBI:48962 ! adrenodoxin [Term] id: CHEBI:16342 name: L-5-carboxymethylhydantoin alt_id: CHEBI:13063 alt_id: CHEBI:21214 alt_id: CHEBI:6170 def: "An imidazolidine-2,4-dione that has formula C5H6N2O4." [] synonym: "[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1/f/h6-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQLZADYSWBCOX-KMQBRNHPDV" RELATED InChIKey [ChEBI:] synonym: "L-5-Carboxymethylhydantoin" EXACT [KEGG COMPOUND:] synonym: "OC(=O)C[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03703 "KEGG COMPOUND" is_a: CHEBI:24628 ! imidazolidine-2,4-dione relationship: has_functional_parent CHEBI:27612 ! hydantoin [Term] id: CHEBI:16343 name: phenylethanolamine alt_id: CHEBI:121940 alt_id: CHEBI:14781 alt_id: CHEBI:25989 alt_id: CHEBI:8095 def: "A member of the phenylethanolamines that has formula C8H11NO." [] synonym: "2-amino-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-1-phenylethanol" RELATED [KEGG COMPOUND:] synonym: "2-amino-1-phenylethanol" RELATED [ChEBI:] synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSIYEODSMZIPX-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "NCC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenylethanolamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:7568-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C02735 "KEGG COMPOUND" is_a: CHEBI:25990 ! phenylethanolamines [Term] id: CHEBI:16344 name: guanidinoacetic acid alt_id: CHEBI:124702 alt_id: CHEBI:14369 alt_id: CHEBI:24440 alt_id: CHEBI:5560 def: "A N-amidino-amino acid that has formula C3H7N3O2." [] synonym: "(carbamimidamido)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycocyamine" RELATED [ChemIDplus:] synonym: "Glycocyamine" RELATED [KEGG COMPOUND:] synonym: "Guanidinoacetate" RELATED [KEGG COMPOUND:] synonym: "Guanidinoacetic acid" EXACT [KEGG COMPOUND:] synonym: "Guanidoacetic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BPMFZUMJYQTVII-AQBJKXLCCG" RELATED InChIKey [ChEBI:] synonym: "N-(carbamimidoyl)glycine" RELATED [ChEBI:] synonym: "N-Amidinoglycine" RELATED [KEGG COMPOUND:] synonym: "N-amidinoglycine" RELATED [ChEBI:] synonym: "NC(=N)NCC(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:352-97-6 "CAS Registry Number" xref: KEGG COMPOUND:352-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C00581 "KEGG COMPOUND" is_a: CHEBI:21672 ! N-amidino-amino acid is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:16345 name: 3-sulfino-L-alanine alt_id: CHEBI:11888 alt_id: CHEBI:11889 alt_id: CHEBI:1664 alt_id: CHEBI:21271 alt_id: CHEBI:41618 alt_id: CHEBI:8973 def: "An organosulfinic acid that has formula C3H7NO4S." [] synonym: "(2R)-2-amino-3-sulfinopropanoic acid" RELATED [IUPAC:] synonym: "3-sulfino-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Sulfino-L-alanine" EXACT [KEGG COMPOUND:] synonym: "3-Sulfinoalanine" RELATED [KEGG COMPOUND:] synonym: "3-SULFINOALANINE" RELATED [PDBeChem:] synonym: "3-Sulphino-L-alanine" RELATED [KEGG COMPOUND:] synonym: "C3H7NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADVPTQAUNPRNPO-UDYUCESTDB" RELATED InChIKey [ChEBI:] synonym: "L-Cysteinesulfinic acid" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CS(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1115-65-7 "CAS Registry Number" xref: KEGG COMPOUND:1115-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C00606 "KEGG COMPOUND" xref: PDBeChem:CSD "PDBeChem" is_a: CHEBI:37783 ! organosulfinic acid is_a: CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:16346 name: (S)-1-phenylethanol alt_id: CHEBI:11025 alt_id: CHEBI:18726 alt_id: CHEBI:352729 alt_id: CHEBI:370 def: "A 1-phenylethanol that has formula C8H10O." [] synonym: "(1S)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-Phenethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "(S)-1-Phenylethanol" EXACT [KEGG COMPOUND:] synonym: "(S)-alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAPNOHKVXSQRPX-ZETCQYMHBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2039797 "Beilstein Registry Number" xref: ChEBI:c0266 "UM-BBD compID" xref: ChemIDplus:1445-91-6 "CAS Registry Number" xref: Gmelin:26803 "Gmelin Registry Number" xref: KEGG COMPOUND:1445-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C11348 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1445-91-6 "CAS Registry Number" is_a: CHEBI:669 ! 1-phenylethanol relationship: is_enantiomer_of CHEBI:45616 ! (R)-1-phenylethanol [Term] id: CHEBI:16347 name: (R)-carnitine alt_id: CHEBI:13091 alt_id: CHEBI:21256 alt_id: CHEBI:281939 alt_id: CHEBI:6202 def: "A carnitine that has formula C7H15NO3." [] synonym: "(-)-Carnitine" RELATED [ChemIDplus:] synonym: "(-)-L-Carnitine" RELATED [ChemIDplus:] synonym: "(3R)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Carnitine" EXACT [KEGG COMPOUND:] synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "Carnicor" RELATED BRAND_NAME [ChEBI:] synonym: "Carnitene" RELATED BRAND_NAME [ChEBI:] synonym: "Carnitine" RELATED [ChemIDplus:] synonym: "Carnitor" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-ZCFIWIBFBS" RELATED InChIKey [ChEBI:] synonym: "L-Carnitine" RELATED [KEGG COMPOUND:] synonym: "Levocarnitine" RELATED [ChemIDplus:] synonym: "Levocarnitine" RELATED [KEGG COMPOUND:] synonym: "Vitamin BT" RELATED [KEGG COMPOUND:] xref: Beilstein:4292315 "Beilstein Registry Number" xref: Beilstein:5732837 "Beilstein Registry Number" xref: ChemIDplus:541-15-1 "CAS Registry Number" xref: DrugBank:DB00583 "DrugBank" xref: Gmelin:1782973 "Gmelin Registry Number" xref: KEGG COMPOUND:541-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C00318 "KEGG COMPOUND" is_a: CHEBI:17126 ! carnitine is_a: CHEBI:3424 ! carnitinium relationship: has_role CHEBI:35679 ! antilipemic drug relationship: is_conjugate_base_of CHEBI:39547 ! (R)-carnitinium relationship: is_enantiomer_of CHEBI:11060 ! (S)-carnitine [Term] id: CHEBI:16348 name: 3-nitropropanoic acid alt_id: CHEBI:10434 alt_id: CHEBI:11864 alt_id: CHEBI:1611 alt_id: CHEBI:20145 alt_id: CHEBI:22852 alt_id: CHEBI:39918 alt_id: CHEBI:543590 alt_id: CHEBI:606627 alt_id: CHEBI:614486 alt_id: CHEBI:618175 synonym: "3-Nitropropanoate" RELATED [KEGG COMPOUND:] synonym: "3-nitropropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-NITROPROPANOIC ACID" EXACT [PDBeChem:] synonym: "3-nitropropionic acid" RELATED [ChemIDplus:] synonym: "3-Nitropropionic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Nitropropanoate" RELATED [KEGG COMPOUND:] synonym: "beta-Nitropropanoic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Nitropropionic acid" RELATED [KEGG COMPOUND:] synonym: "Bovinocidin" RELATED [ChemIDplus:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBLZUCOIBUDNBV-JSWHHWTPCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCN(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1759889 "Beilstein Registry Number" xref: ChemIDplus:504-88-1 "CAS Registry Number" xref: Gmelin:533092 "Gmelin Registry Number" xref: KEGG COMPOUND:504-88-1 "CAS Registry Number" xref: KEGG COMPOUND:C02516 "KEGG COMPOUND" xref: KEGG COMPOUND:C05669 "KEGG COMPOUND" xref: PDBeChem:3NP "PDBeChem" relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:16349 name: L-citrulline alt_id: CHEBI:13092 alt_id: CHEBI:21257 alt_id: CHEBI:41489 alt_id: CHEBI:554243 alt_id: CHEBI:6203 def: "A citrulline that has formula C6H13N3O3." [] synonym: "(2S)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-5-ureidovaleric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-amino-delta-ureidovaleric acid" RELATED [ChemIDplus:] synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cit" RELATED [ChemIDplus:] synonym: "CITRULLINE" RELATED [PDBeChem:] synonym: "delta-ureidonorvaline" RELATED [ChemIDplus:] synonym: "InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGKLRLOHDJJDR-HOODZTACDX" RELATED InChIKey [ChEBI:] synonym: "L-citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Citrulline" EXACT [KEGG COMPOUND:] synonym: "N(5)-(aminocarbonyl)-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(delta)-carbamylornithine" RELATED [ChemIDplus:] synonym: "N[C@@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725416 "Beilstein Registry Number" xref: Beilstein:6055157 "Beilstein Registry Number" xref: ChemIDplus:372-75-8 "CAS Registry Number" xref: Gmelin:774677 "Gmelin Registry Number" xref: KEGG COMPOUND:372-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C00327 "KEGG COMPOUND" xref: PDBeChem:CIR "PDBeChem" is_a: CHEBI:18211 ! citrulline relationship: is_enantiomer_of CHEBI:49007 ! D-citrulline [Term] id: CHEBI:16350 name: 2'-deoxyribonucleoside 5'-diphosphate alt_id: CHEBI:14119 alt_id: CHEBI:37071 alt_id: CHEBI:4424 is_a: CHEBI:37016 ! 2'-deoxyribonucleoside 5'-phosphate [Term] id: CHEBI:16351 name: 2-(alpha-D-mannosyl)-3-phosphoglyceric acid alt_id: CHEBI:11402 alt_id: CHEBI:11466 alt_id: CHEBI:977 def: "A monophosphoglyceric acid that has formula C9H17O12P." [] synonym: "2-(alpha-D-mannopyranosyloxy)-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-Mannosyl)-3-phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "C9H17O12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4?,5-,6+,7+,9-/m1/s1/f/h14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=RJDBNSZFZDWPFL-SCLNRSBDDP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC(COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11516 "KEGG COMPOUND" is_a: CHEBI:25405 ! monophosphoglyceric acid [Term] id: CHEBI:16352 name: 4-hydroxy-1-pyrroline-2-carboxylic acid alt_id: CHEBI:11296 alt_id: CHEBI:19094 alt_id: CHEBI:684 def: "A 1-pyrrolinecarboxylic acid that has formula C5H7NO3." [] synonym: "1-Pyrroline-4-hydroxy-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-1-pyrroline-2-carboxylic acid" EXACT [UniProt:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AOMLMYXPXUTBQH-FZOZFQFYCF" RELATED InChIKey [ChEBI:] synonym: "OC1CN=C(C1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:471742 "Beilstein Registry Number" xref: KEGG COMPOUND:C04282 "KEGG COMPOUND" is_a: CHEBI:19098 ! 1-pyrrolinecarboxylic acid [Term] id: CHEBI:16353 name: sinapine alt_id: CHEBI:15088 alt_id: CHEBI:26682 alt_id: CHEBI:26687 alt_id: CHEBI:9156 def: "An acylcholine that has formula C16H24NO5." [] synonym: "2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium" RELATED [ChEBI:] synonym: "2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=HUJXHFRXWWGYQH-BDGDYJPEDZ" RELATED InChIKey [ChEBI:] synonym: "O-sinapoylcholine" RELATED [ChEBI:] synonym: "Sinapine" EXACT [KEGG COMPOUND:] synonym: "Sinapoylcholine" RELATED [KEGG COMPOUND:] xref: Beilstein:4933491 "Beilstein Registry Number" xref: ChemIDplus:18696-26-9 "CAS Registry Number" xref: KEGG COMPOUND:18696-26-9 "CAS Registry Number" xref: KEGG COMPOUND:C00933 "KEGG COMPOUND" is_a: CHEBI:35287 ! acylcholine relationship: has_role CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:16354 name: N-methylhydantoin alt_id: CHEBI:12520 alt_id: CHEBI:12521 alt_id: CHEBI:21769 alt_id: CHEBI:7318 def: "An imidazolidine-2,4-dione that has formula C4H6N2O2." [] synonym: "1-Methylhydantoin" RELATED [ChemIDplus:] synonym: "1-methylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "Dioxy-creatinine" RELATED [ChemIDplus:] synonym: "InChI=1/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=RHYBFKMFHLPQPH-JSWHHWTPCK" RELATED InChIKey [ChEBI:] synonym: "N-Methylhydantoin" EXACT [KEGG COMPOUND:] synonym: "N-Methylimidazolidine-2,4-dione" RELATED [KEGG COMPOUND:] xref: ChemIDplus:616-04-6 "CAS Registry Number" xref: KEGG COMPOUND:C02565 "KEGG COMPOUND" is_a: CHEBI:24628 ! imidazolidine-2,4-dione relationship: has_functional_parent CHEBI:27612 ! hydantoin [Term] id: CHEBI:16355 name: 1-iodo-2-methoxybenzene alt_id: CHEBI:11603 alt_id: CHEBI:1175 alt_id: CHEBI:19666 alt_id: CHEBI:468610 def: "An aromatic ether that has formula C7H7IO." [] synonym: "1-iodo-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Iodophenol methyl ether" RELATED [KEGG COMPOUND:] synonym: "C7H7IO" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DVQWNQBEUKXONL-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03575 "KEGG COMPOUND" is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:37142 ! organoiodine compound [Term] id: CHEBI:16356 name: 3',5'-cyclic GMP alt_id: CHEBI:11675 alt_id: CHEBI:1327 alt_id: CHEBI:14377 alt_id: CHEBI:19829 alt_id: CHEBI:488479 def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O7P." [] synonym: "3',5'-Cyclic GMP" EXACT [KEGG COMPOUND:] synonym: "C10H12N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "cGMP" RELATED [KEGG COMPOUND:] synonym: "Cyclic GMP" RELATED [KEGG COMPOUND:] synonym: "guanosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 3',5'-cyclic phosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine cyclic monophosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h14,18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOOGRGPOEVQQDX-OXRAPFEBDX" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:7665-99-8 "CAS Registry Number" xref: KEGG COMPOUND:7665-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C00942 "KEGG COMPOUND" is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide [Term] id: CHEBI:16357 name: 3-(pyrazol-1-yl)-L-alanine alt_id: CHEBI:11739 alt_id: CHEBI:1440 alt_id: CHEBI:19942 def: "An alanine derivative that has formula C6H9N3O2." [] synonym: "3-(1H-pyrazol-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(pyrazol-1-yl)-L-alanine" EXACT [ChEBI:] synonym: "3-(Pyrazol-1-yl)-L-alanine" EXACT [KEGG COMPOUND:] synonym: "beta-pyrazol-1-ylalanine" RELATED [ChEBI:] synonym: "beta-Pyrazol-1-ylalanine" RELATED [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PIGOPELHGLPKLL-DHRRHDJNDW" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cn1cccn1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:10162-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C01162 "KEGG COMPOUND" is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:16358 name: (R)-vicianin alt_id: CHEBI:11013 alt_id: CHEBI:18708 alt_id: CHEBI:356 def: "A glycoside that has formula C19H25NO10." [] synonym: "(2R)-[beta-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyloxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-vicianin" EXACT [ChEBI:] synonym: "(R)-Vicianin" EXACT [KEGG COMPOUND:] synonym: "C19H25NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYYCJNDALLBNEG-HTSYZHAIBB" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:155-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C01870 "KEGG COMPOUND" is_a: CHEBI:24400 ! glycoside is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:16359 name: cholic acid alt_id: CHEBI:1694 alt_id: CHEBI:20223 alt_id: CHEBI:23210 alt_id: CHEBI:41494 alt_id: CHEBI:474095 def: "A steroidal bile acid derived from cholesterol." [] synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [NIST Chemistry WebBook:] synonym: "(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [PDBeChem:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid" RELATED [NIST Chemistry WebBook:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholic acid" EXACT [KEGG COMPOUND:] synonym: "CHOLIC ACID" EXACT [PDBeChem:] synonym: "Cholsaeure" RELATED [ChEBI:] synonym: "InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-NQEZNTFZDD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2822009 "Beilstein Registry Number" xref: ChemIDplus:81-25-4 "CAS Registry Number" xref: KEGG COMPOUND:81-25-4 "CAS Registry Number" xref: KEGG COMPOUND:C00695 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:81-25-4 "CAS Registry Number" xref: PDBeChem:CHD "PDBeChem" is_a: CHEBI:27114 ! trihydroxy-5beta-cholanic acid is_a: CHEBI:3098 ! bile acid relationship: is_conjugate_acid_of CHEBI:29747 ! cholate [Term] id: CHEBI:16361 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group alt_id: CHEBI:10310 alt_id: CHEBI:12290 alt_id: CHEBI:22428 synonym: "3-O-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranosyl" RELATED [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" RELATED [UniProt:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "C17H28NO13" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04683 "KEGG COMPOUND" is_a: CHEBI:22778 ! beta-D-galactosyl groups [Term] id: CHEBI:16362 name: D-aldose alt_id: CHEBI:12903 alt_id: CHEBI:12904 alt_id: CHEBI:12905 alt_id: CHEBI:20898 alt_id: CHEBI:4092 synonym: "D-Aldose" EXACT [KEGG COMPOUND:] synonym: "D-aldoses" RELATED [ChEBI:] xref: KEGG COMPOUND:C00737 "KEGG COMPOUND" is_a: CHEBI:15693 ! aldose [Term] id: CHEBI:16363 name: alpha-santonin alt_id: CHEBI:10331 alt_id: CHEBI:12342 alt_id: CHEBI:22468 alt_id: CHEBI:26603 alt_id: CHEBI:540666 def: "A santonin that has formula C15H18O3." [] synonym: "(-)-alpha-Santonin" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Santonin" RELATED [NIST Chemistry WebBook:] synonym: "(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "alpha-Santonin" EXACT [KEGG COMPOUND:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHDMGJURBVLLE-BOCCBSBMBZ" RELATED InChIKey [ChEBI:] synonym: "Santoninic anhydride" RELATED [NIST Chemistry WebBook:] xref: Beilstein:89489 "Beilstein Registry Number" xref: ChemIDplus:481-06-1 "CAS Registry Number" xref: KEGG COMPOUND:481-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C02206 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103190001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:481-06-1 "CAS Registry Number" is_a: CHEBI:26604 ! santonin [Term] id: CHEBI:163632 name: ethyl 4-\{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate alt_id: CHEBI:43450 is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:48586 ! pyridazinylpiperidine [Term] id: CHEBI:16364 name: pyridine-2,5-diol alt_id: CHEBI:11453 alt_id: CHEBI:19383 alt_id: CHEBI:937 def: "A dihydroxypyridine that has formula C5H5NO2." [] synonym: "2,5-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CHGPEDOMXOLANF-FZOZFQFYCJ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "pyridine-2,5-diol" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:5154-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C01059 "KEGG COMPOUND" is_a: CHEBI:23793 ! dihydroxypyridine [Term] id: CHEBI:16365 name: quinolin-2-ol alt_id: CHEBI:15004 alt_id: CHEBI:26502 alt_id: CHEBI:414001 alt_id: CHEBI:8725 def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "2-Chinolinol" RELATED [ChEBI:] synonym: "2-Hydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "2-Quinolinol" RELATED [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LISFMEBWQUVKPJ-WXRBYKJCCF" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "quinolin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinolin-2-ol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:59-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C06338 "KEGG COMPOUND" is_a: CHEBI:38775 ! monohydroxyquinoline relationship: is_tautomer_of CHEBI:18289 ! quinolin-2(1H)-one [Term] id: CHEBI:16366 name: anthocyanidin cation alt_id: CHEBI:13837 alt_id: CHEBI:22572 alt_id: CHEBI:2751 def: "Aglycons of anthocyanin cations; they are oxygenated derivatives of flavylium (2-phenylchromenylium)." [] synonym: "anthocyanidin" RELATED [UniProt:] synonym: "Anthocyanidin" RELATED [KEGG COMPOUND:] synonym: "anthocyanidin cations" RELATED [ChEBI:] synonym: "anthocyanidins" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02003 "KEGG COMPOUND" is_a: CHEBI:25697 ! organic cation relationship: has_parent_hydride CHEBI:36121 ! flavylium [Term] id: CHEBI:16367 name: N(tele)-methyl-L-histidine residue alt_id: CHEBI:14923 alt_id: CHEBI:43082 alt_id: CHEBI:8557 synonym: "1'-methyl-L-histidine" RELATED [RESID:] synonym: "4-METHYL-HISTIDINE" RELATED [PDBeChem:] synonym: "[protein]-N(tele)-methyl-L-histidine" RELATED [UniProt:] synonym: "C7H9N3O" RELATED FORMULA [ChEBI:] synonym: "Protein Ntau-methyl-L-histidine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04087 "KEGG COMPOUND" xref: PDBeChem:HIC "PDBeChem" xref: RESID:AA0317 "RESID" is_a: CHEBI:33708 ! amino-acid residue relationship: is_conjugate_base_of CHEBI:57750 ! N(tele)-methyl-L-histidinium residue relationship: is_substituent_group_from CHEBI:50599 ! N(tele)-methyl-L-histidine [Term] id: CHEBI:16368 name: 6-hydroxymellein alt_id: CHEBI:12218 alt_id: CHEBI:20730 alt_id: CHEBI:2199 synonym: "(3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one" RELATED [ChemIDplus:] synonym: "3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin" RELATED [ChemIDplus:] synonym: "6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChemIDplus:] synonym: "6-Hydroxymellein" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHLPMLVSBRRUGA-RXMQYKEDBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70901-60-9 "CAS Registry Number" xref: KEGG COMPOUND:C02379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38760 ! mellein [Term] id: CHEBI:16369 name: 5-dehydro-4-deoxy-D-glucaric acid alt_id: CHEBI:12117 alt_id: CHEBI:2048 alt_id: CHEBI:20561 synonym: "3-deoxy-L-threo-hex-2-ulosaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-GVUYMLTKDI" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:16002 ! D-glucaric acid relationship: is_conjugate_acid_of CHEBI:35453 ! 5-dehydro-4-deoxy-D-glucarate(1-) [Term] id: CHEBI:16370 name: dihydrophloroglucinol alt_id: CHEBI:14159 alt_id: CHEBI:23760 alt_id: CHEBI:4578 def: "A phloroglucinol that has formula C6H8O3." [] synonym: "3,5-dihydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrophloroglucinol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUOPGIRJUCFNBD-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "OC1CC(=O)C=C(O)C1" RELATED SMILES [ChEBI:] xref: ChEBI:c0027 "UM-BBD compID" xref: KEGG COMPOUND:C06719 "KEGG COMPOUND" is_a: CHEBI:16204 ! phloroglucinol [Term] id: CHEBI:16371 name: CDP-acylglycerol alt_id: CHEBI:13267 alt_id: CHEBI:20866 alt_id: CHEBI:3267 def: "A CDP-glycerol compound having an acyl substituent on its primary hydroxyl group." [] synonym: "1-Acyl-sn-glycero-3-cytidine-5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "5'-O-[{[{[(2R)-3-acyloxy-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20N3O14P2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CDPacylglycerol" RELATED [KEGG COMPOUND:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02255 "KEGG COMPOUND" xref: LIPID MAPS:LMGP13050000 "LIPID MAPS instance" is_a: CHEBI:35774 ! CDP-glycerols relationship: is_conjugate_acid_of CHEBI:57751 ! CDP-acylglycerol(2-) [Term] id: CHEBI:16372 name: 4,5alpha-dihydrocortisone alt_id: CHEBI:11926 alt_id: CHEBI:1752 alt_id: CHEBI:20276 def: "A 4,5-dihydrocortisone that has formula C21H30O5." [] synonym: "17,21-dihydroxy-5alpha-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5alpha-Dihydrocortisone" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLWEYIBFOLMEM-FZPGBCFJBK" RELATED InChIKey [ChEBI:] xref: Beilstein:3222843 "Beilstein Registry Number" xref: Beilstein:4206949 "Beilstein Registry Number" xref: KEGG COMPOUND:C03588 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030096 "LIPID MAPS instance" is_a: CHEBI:23736 ! 4,5-dihydrocortisone [Term] id: CHEBI:16373 name: (S)-3-(imidazol-5-yl)lactic acid alt_id: CHEBI:11042 alt_id: CHEBI:18744 alt_id: CHEBI:389 def: "A 3-(imidazol-5-yl)lactic acid that has formula C6H8N2O3." [] synonym: "(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-(Imidazol-5-yl)lactate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(imidazol-5-yl)lactate" RELATED [ChEBI:] synonym: "(S)-3-(imidazol-5-yl)lactic acid" EXACT [UniProt:] synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZFBYCNAVEFLC-QLMCEAFFDS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6503796 "Beilstein Registry Number" xref: KEGG COMPOUND:C03817 "KEGG COMPOUND" is_a: CHEBI:27487 ! 3-(imidazol-5-yl)lactic acid [Term] id: CHEBI:16374 name: menaquinone alt_id: CHEBI:14582 alt_id: CHEBI:25184 alt_id: CHEBI:6749 is_a: CHEBI:25185 ! menaquinones [Term] id: CHEBI:16375 name: D-cysteine alt_id: CHEBI:12919 alt_id: CHEBI:20921 alt_id: CHEBI:386857 alt_id: CHEBI:4111 alt_id: CHEBI:41887 def: "A cysteine that has formula C3H7NO2S." [] synonym: "(2S)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "(2S)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "(S)-2-amino-3-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Cystein" RELATED [ChEBI:] synonym: "D-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-CYSTEINE" EXACT [PDBeChem:] synonym: "D-Cysteine" EXACT [KEGG COMPOUND:] synonym: "D-Zystein" RELATED [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-FIXCMCSDDK" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CS)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1721407 "Beilstein Registry Number" xref: ChemIDplus:921-01-7 "CAS Registry Number" xref: Gmelin:363236 "Gmelin Registry Number" xref: KEGG COMPOUND:921-01-7 "CAS Registry Number" xref: KEGG COMPOUND:C00793 "KEGG COMPOUND" xref: PDBeChem:DCY "PDBeChem" is_a: CHEBI:15356 ! cysteine is_a: CHEBI:16733 ! D-alpha-amino acid relationship: is_conjugate_acid_of CHEBI:32449 ! D-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32451 ! D-cysteinium relationship: is_enantiomer_of CHEBI:17561 ! L-cysteine relationship: is_tautomer_of CHEBI:35236 ! D-cysteine zwitterion [Term] id: CHEBI:16376 name: alpha-N-peptidyl-L-glutamine alt_id: CHEBI:10316 alt_id: CHEBI:12293 alt_id: CHEBI:22438 is_a: CHEBI:25919 ! peptidyl-glutamine [Term] id: CHEBI:16377 name: sabinene hydrate alt_id: CHEBI:15057 alt_id: CHEBI:26589 alt_id: CHEBI:8993 def: "A p-menthane monoterpenoid that has formula C10H18O." [] synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C12CCC(C)(O)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXSDPILWMGFJMM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Sabinene hydrate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:546-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C02462 "KEGG COMPOUND" is_a: CHEBI:25186 ! p-menthane monoterpenoid [Term] id: CHEBI:16378 name: threo-3-methyl-L-aspartate(2-) alt_id: CHEBI:13066 alt_id: CHEBI:21399 def: "An aspartic acid derivative that has formula C5H7NO4." [] synonym: "(2S,3S)-2-amino-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-methyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1/fC5H7NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRUAYBIUSUULX-LUMJXFFSDF" RELATED InChIKey [ChEBI:] synonym: "L-threo-3-methylaspartate" RELATED [UniProt:] is_a: CHEBI:22661 ! aspartic acid derivative relationship: is_conjugate_base_of CHEBI:58724 ! threo-3-methyl-L-aspartate(1-) [Term] id: CHEBI:16379 name: Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide alt_id: CHEBI:12418 alt_id: CHEBI:20879 alt_id: CHEBI:3769 def: "A cobamide that has formula C61H87CoN13O15P." [] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)N4C=[N](c5cc(O)ccc45)[Co+]456(C)N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C61H87CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide" EXACT [UniProt:] synonym: "Co-Methyl-Co-5-hydroxybenzimidazolylcob(I)amide" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1/fC60H84N13O15P.CH3.Co/h67,75H,61-66H2;;/q-2;;m/b40-22-,52-29-,53-30-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VPKSATWUTVJDMY-WPYYPIMFDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04665 "KEGG COMPOUND" is_a: CHEBI:23341 ! cobamides [Term] id: CHEBI:16380 name: vindoline alt_id: CHEBI:15309 alt_id: CHEBI:27290 alt_id: CHEBI:9988 def: "A vinca alkaloid that has formula C25H32N2O6." [] synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C25H32N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBGOBGJHGGWIE-IYJDUVQVBB" RELATED InChIKey [ChEBI:] synonym: "methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vindoline" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:2182-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C01626 "KEGG COMPOUND" is_a: CHEBI:27288 ! vinca alkaloid is_a: CHEBI:38481 ! alkaloid ester [Term] id: CHEBI:16381 name: 2'-deoxyribonucleoside 5'-triphosphate alt_id: CHEBI:14121 alt_id: CHEBI:37072 alt_id: CHEBI:4426 synonym: "O[C@H]1C[C@H]([*])O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:37016 ! 2'-deoxyribonucleoside 5'-phosphate [Term] id: CHEBI:16382 name: iodide alt_id: CHEBI:14460 alt_id: CHEBI:408054 alt_id: CHEBI:49698 alt_id: CHEBI:5946 def: "A monoatomic iodine that has formula I." [] synonym: "[I-]" RELATED SMILES [ChEBI:] synonym: "I" RELATED FORMULA [KEGG COMPOUND:] synonym: "I(-)" RELATED [IUPAC:] synonym: "I-" RELATED [KEGG COMPOUND:] synonym: "InChI=1/HI/h1H/p-1/fI/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMBWDFGMSWQBCA-GQCYVPMTCP" RELATED InChIKey [ChEBI:] synonym: "iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Iodide" EXACT [KEGG COMPOUND:] synonym: "IODIDE ION" RELATED [PDBeChem:] synonym: "iodide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine anion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3587184 "Beilstein Registry Number" xref: ChemIDplus:20461-54-5 "CAS Registry Number" xref: Gmelin:14912 "Gmelin Registry Number" xref: KEGG COMPOUND:C00708 "KEGG COMPOUND" xref: NIST Chemistry WebBook:20461-54-5 "CAS Registry Number" xref: PDBeChem:IOD "PDBeChem" is_a: CHEBI:16042 ! halide anion is_a: CHEBI:36897 ! monoatomic iodine relationship: is_conjugate_base_of CHEBI:43451 ! hydrogen iodide [Term] id: CHEBI:16383 name: cis-aconitate(3-) alt_id: CHEBI:12798 alt_id: CHEBI:23306 def: "An aconitate(3-) that has formula C6H3O6." [] synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-/fC6H3O6/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-JWZZRJPODW" RELATED InChIKey [ChEBI:] xref: ChEBI:C00417 "KEGG COMPOUND" xref: Gmelin:329168 "Gmelin Registry Number" is_a: CHEBI:22210 ! aconitate(3-) relationship: is_conjugate_base_of CHEBI:32805 ! cis-aconitic acid [Term] id: CHEBI:16384 name: trans-5-O-caffeoyl-D-quinic acid alt_id: CHEBI:10717 alt_id: CHEBI:12867 alt_id: CHEBI:27064 alt_id: CHEBI:31333 alt_id: CHEBI:521402 synonym: "(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [IUPAC:] synonym: "1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caffeoyl quinic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWVRJTMFETXNAD-VOFTTZBZDA" RELATED InChIKey [ChEBI:] synonym: "trans-5-O-Caffeoyl-D-quinate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:202650-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C12209 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17521 ! (-)-quinic acid [Term] id: CHEBI:16385 name: organic sulfide alt_id: CHEBI:13694 alt_id: CHEBI:26960 alt_id: CHEBI:9340 def: "Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers." [] synonym: "organic sulfides" RELATED [ChEBI:] synonym: "RSR" RELATED [IUPAC:] synonym: "SR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Sulfide" RELATED [KEGG COMPOUND:] synonym: "sulfides" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioether" RELATED [KEGG COMPOUND:] synonym: "thioether" RELATED [UniProt:] synonym: "thioethers" RELATED [IUPAC:] xref: KEGG COMPOUND:C00297 "KEGG COMPOUND" is_a: CHEBI:26822 ! sulfide is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:16387 name: (R)-N-methylcoclaurine alt_id: CHEBI:10992 alt_id: CHEBI:10993 alt_id: CHEBI:18677 alt_id: CHEBI:346 def: "A N-methylcoclaurine that has formula C18H21NO3." [] synonym: "(1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(R)-N-methylcoclaurine" EXACT [ChEBI:] synonym: "(R)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@H](Cc3ccccc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO2/c1-19-9-8-14-11-18(21-2)17(20)12-15(14)16(19)10-13-6-4-3-5-7-13/h3-7,11-12,16,20H,8-10H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBIVOUMLHWHLV-MRXNPFEDBB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5096-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C05243 "KEGG COMPOUND" is_a: CHEBI:38818 ! N-methylcoclaurine [Term] id: CHEBI:16388 name: 4-hydroxymandelic acid alt_id: CHEBI:1869 alt_id: CHEBI:20410 synonym: "4-hydroxymandelic acid" EXACT [ChemIDplus:] synonym: "4-hydroxymandelic acid" EXACT [ChEBI:] synonym: "4-hydroxyphenylglycolic acid" RELATED [ChemIDplus:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-WXRBYKJCCL" RELATED InChIKey [ChEBI:] synonym: "OC(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2365374 "Beilstein Registry Number" xref: ChemIDplus:1198-84-1 "CAS Registry Number" xref: Gmelin:486823 "Gmelin Registry Number" xref: KEGG COMPOUND:C11527 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35825 ! mandelic acid relationship: is_conjugate_acid_of CHEBI:32804 ! 4-hydroxymandelate [Term] id: CHEBI:16389 name: ubiquinones alt_id: CHEBI:15279 alt_id: CHEBI:27186 alt_id: CHEBI:9852 def: "Group of naturally occurring homologues derived from 2,3-dimethoxy-5-methylbenzoquinone. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants." [] synonym: "C14H18O4" RELATED FORMULA [ChEBI:] synonym: "C14H18O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Coenzym Q" RELATED [ChEBI:] synonym: "coenzyme Q" RELATED [ChEBI:] synonym: "Coenzyme Q" RELATED [KEGG COMPOUND:] synonym: "coenzymes Q" RELATED [ChEBI:] synonym: "CoQ" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOECUQMRSRVZQQ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Koenzym Q" RELATED [ChEBI:] synonym: "mitochondrial ubiquinone" RELATED [ChEBI:] synonym: "mitochondrial ubiquinones" RELATED [ChEBI:] synonym: "mitoquinones" RELATED [ChEBI:] synonym: "Q" RELATED [KEGG COMPOUND:] synonym: "Ubichinon" RELATED [ChEBI:] synonym: "Ubiquinone" RELATED [KEGG COMPOUND:] synonym: "Ubiquinones" EXACT [ChemIDplus:] xref: ChemIDplus:1339-63-5 "CAS Registry Number" xref: CiteXplore:7599208 "PubMed citation" xref: KEGG COMPOUND:1339-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C00399 "KEGG COMPOUND" is_a: CHEBI:22729 ! benzoquinones relationship: has_functional_parent CHEBI:46691 ! 2,3-dihydroxy-5-methyl-1,4-benzoquinone [Term] id: CHEBI:16390 name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid alt_id: CHEBI:1688 alt_id: CHEBI:20209 alt_id: CHEBI:20210 def: "A 7-oxo steroid that has formula C24H38O5." [] synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-dihydroxy-7-keto-5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,12alpha-diol-7-one-5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "7-ketodeoxycholic acid" RELATED [ChemIDplus:] synonym: "7-oxodeoxycholic acid" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H38O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=RHCPKKNRWFXMAT-ZUISNTFDDD" RELATED InChIKey [ChEBI:] xref: Beilstein:3224679 "Beilstein Registry Number" xref: ChemIDplus:911-40-0 "CAS Registry Number" xref: KEGG COMPOUND:C04643 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010184 "LIPID MAPS instance" is_a: CHEBI:25753 ! oxo-5beta-cholanic acid is_a: CHEBI:47789 ! 7-oxo steroid relationship: is_conjugate_acid_of CHEBI:11893 ! 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate [Term] id: CHEBI:16392 name: D-xylono-1,4-lactone alt_id: CHEBI:13030 alt_id: CHEBI:21115 alt_id: CHEBI:4263 def: "A xylonolactone that has formula C5H8O5." [] synonym: "(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Xylono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUOKHACJLGPRHD-FLRLBIABBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:82061 "Beilstein Registry Number" xref: KEGG COMPOUND:15384-37-9 "CAS Registry Number" is_a: CHEBI:27347 ! xylonolactone relationship: has_functional_parent CHEBI:48093 ! D-xylonic acid [Term] id: CHEBI:16393 name: sphingosine alt_id: CHEBI:150420 alt_id: CHEBI:15102 alt_id: CHEBI:207585 alt_id: CHEBI:26741 alt_id: CHEBI:9224 def: "A sphing-4-enine that has formula C18H37NO2." [] synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol" RELATED [CBN:] synonym: "(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E)-sphing-4-enine" RELATED [IUPAC:] synonym: "(4E)-sphingenine" RELATED [CBN:] synonym: "(E)-2-amino-4-octadecan-1,3-diol" RELATED [ChemIDplus:] synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-KRWOKUGFBW" RELATED InChIKey [ChEBI:] synonym: "Sph" RELATED [CBN:] synonym: "Sphing-4-enine" RELATED [KEGG COMPOUND:] synonym: "Sphingenine" RELATED [KEGG COMPOUND:] synonym: "Sphingoid" RELATED [KEGG COMPOUND:] synonym: "Sphingosine" EXACT [KEGG COMPOUND:] synonym: "trans-4-sphingenine" RELATED [CBN:] synonym: "trans-D-erythro-2-amino-4-octadecene-1,3-diol" RELATED [ChEBI:] xref: Beilstein:1727294 "Beilstein Registry Number" xref: Beilstein:4676153 "Beilstein Registry Number" xref: ChemIDplus:123-78-4 "CAS Registry Number" xref: KEGG COMPOUND:123-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C00319 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01010001 "LIPID MAPS instance" is_a: CHEBI:26743 ! sphing-4-enine relationship: is_enantiomer_of CHEBI:46967 ! (2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol [Term] id: CHEBI:16394 name: N-methylanthranilic acid alt_id: CHEBI:7313 synonym: "2-(methylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Methylamino)benzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMBPWMAQDVZCM-KZFATGLACB" RELATED InChIKey [ChEBI:] synonym: "N-Methyl-2-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "N-Methyl-o-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "N-Methylanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "o-(Methylamino)benzoic acid" RELATED [ChemIDplus:] xref: Beilstein:2208135 "Beilstein Registry Number" xref: ChemIDplus:119-68-6 "CAS Registry Number" xref: KEGG COMPOUND:119-68-6 "CAS Registry Number" xref: KEGG COMPOUND:C03005 "KEGG COMPOUND" xref: NIST Chemistry WebBook:119-68-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:36557 ! N-methylanthranilate [Term] id: CHEBI:16395 name: N-acetoxy-1,1'-biphenyl-4-amine alt_id: CHEBI:12541 alt_id: CHEBI:21493 alt_id: CHEBI:32703 alt_id: CHEBI:7103 synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NRUZSSFWZUVQMS-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "N-Acetoxy-4-aminobiphenyl" RELATED [KEGG COMPOUND:] synonym: "N-acetyloxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-4-aminobiphenyl O-acetylated conjugate" RELATED [ChEBI:] synonym: "O-acetyl-N-([1,1'-biphenyl]-4-yl)hydroxylamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3545465 "Beilstein Registry Number" xref: ChemIDplus:119273-47-1 "CAS Registry Number" xref: KEGG COMPOUND:C03621 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1784 ! biphenyl-4-amine [Term] id: CHEBI:16397 name: formamide alt_id: CHEBI:105693 alt_id: CHEBI:14275 alt_id: CHEBI:24078 alt_id: CHEBI:40895 alt_id: CHEBI:5143 def: "A member of the formamides that has formula CH3NO." [] synonym: "[H]C(N)=O" RELATED SMILES [ChEBI:] synonym: "Ameisensaeureamid" RELATED [ChEBI:] synonym: "carbamaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "CH3NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formamid" RELATED [ChEBI:] synonym: "formamide" EXACT IUPAC_NAME [IUPAC:] synonym: "FORMAMIDE" EXACT [PDBeChem:] synonym: "Formamide" EXACT [KEGG COMPOUND:] synonym: "formimidic acid" RELATED [ChemIDplus:] synonym: "InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHNUHDYFZUAESO-RZDQGJFACD" RELATED InChIKey [ChEBI:] synonym: "Methanamid" RELATED [ChEBI:] synonym: "Methanamide" RELATED [KEGG COMPOUND:] xref: Beilstein:505995 "Beilstein Registry Number" xref: ChemIDplus:75-12-7 "CAS Registry Number" xref: Gmelin:824 "Gmelin Registry Number" xref: KEGG COMPOUND:75-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C00488 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-12-7 "CAS Registry Number" xref: PDBeChem:ARF "PDBeChem" xref: UM-BBD:c0796 "UM-BBD compID" is_a: CHEBI:24079 ! formamides is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:30751 ! formic acid relationship: is_tautomer_of CHEBI:48431 ! formimidic acid [Term] id: CHEBI:16398 name: D-threonine alt_id: CHEBI:13027 alt_id: CHEBI:21107 alt_id: CHEBI:4254 def: "A threonine that has formula C4H9NO3." [] synonym: "(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "D-Threonin" RELATED [ChEBI:] synonym: "D-THREONINE" EXACT [PDBeChem:] synonym: "D-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Threonine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-WWNVFJMODF" RELATED InChIKey [ChEBI:] xref: Beilstein:4656043 "Beilstein Registry Number" xref: ChemIDplus:1721643 "Beilstein Registry Number" xref: ChemIDplus:632-20-2 "CAS Registry Number" xref: Gmelin:874136 "Gmelin Registry Number" xref: KEGG COMPOUND:632-20-2 "CAS Registry Number" xref: KEGG COMPOUND:C00820 "KEGG COMPOUND" xref: PDBeChem:DTH "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:26986 ! threonine relationship: is_conjugate_acid_of CHEBI:32827 ! D-threoninate relationship: is_conjugate_base_of CHEBI:32828 ! D-threoninium relationship: is_enantiomer_of CHEBI:16857 ! L-threonine [Term] id: CHEBI:16399 name: N(3)-oxalyl-L-2,3-diaminopropionic acid alt_id: CHEBI:12640 alt_id: CHEBI:21223 alt_id: CHEBI:21829 alt_id: CHEBI:21830 alt_id: CHEBI:7384 def: "An N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl." [] synonym: "(2-Amino-2-carboxyethyl)-L-oxamic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(carboxycarbonyl)amino]-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-N-Oxalyl-L-2,3-diaminopropanoic acid" RELATED [ChemIDplus:] synonym: "beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid" RELATED [ChemIDplus:] synonym: "beta-N-Oxalylamino-L-alanine" RELATED [ChemIDplus:] synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1/f/h7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NEEQFPMRODQIKX-VHYKTHJUDP" RELATED InChIKey [ChEBI:] synonym: "L-alpha-Amino-beta-oxalylaminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Dencichin" RELATED [ChemIDplus:] synonym: "N3-Oxalyl-L-2,3-diaminopropanoate" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CNC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:5302-45-4 "CAS Registry Number" xref: KEGG COMPOUND:5302-45-4 "CAS Registry Number" xref: KEGG COMPOUND:C04209 "KEGG COMPOUND" is_a: CHEBI:52648 ! N(beta)-acyl-L-2,3-diaminopropionic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:16400 name: gossypetin alt_id: CHEBI:11682 alt_id: CHEBI:1362 alt_id: CHEBI:19860 alt_id: CHEBI:38341 alt_id: CHEBI:519694 def: "A hexahydroxyflavone that has formula C15H10O8." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7,8-Hexahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Articulatidin" RELATED [ChemIDplus:] synonym: "C15H10O8" RELATED FORMULA [ChEBI:] synonym: "C15H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Equisporol" RELATED [ChEBI:] synonym: "InChI=1/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YRRAGUMVDQQZIY-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:332194 "Beilstein Registry Number" xref: ChemIDplus:489-35-0 "CAS Registry Number" xref: KEGG COMPOUND:C04109 "KEGG COMPOUND" is_a: CHEBI:24561 ! hexahydroxyflavone [Term] id: CHEBI:16401 name: alpha-N-peptidyl-L-glutamate alt_id: CHEBI:10315 alt_id: CHEBI:12292 alt_id: CHEBI:22437 is_a: CHEBI:25918 ! peptidyl-glutamate [Term] id: CHEBI:16402 name: beta-D-mannosyl decaprenyl phosphate alt_id: CHEBI:10409 alt_id: CHEBI:12385 alt_id: CHEBI:22810 is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:16404 name: 3-oxoglycyrrhetinic acid alt_id: CHEBI:11874 alt_id: CHEBI:1638 alt_id: CHEBI:20170 alt_id: CHEBI:577093 alt_id: CHEBI:602211 synonym: "3,11-dioxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxoglycyrrhetinate" RELATED [KEGG COMPOUND:] synonym: "3-oxoglycyrrhetinic acid" EXACT [UniProt:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C30H44O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=QGWDYPREORDRIT-JDKPDTBZDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02943 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30853 ! glycyrrhetinic acid [Term] id: CHEBI:16405 name: 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose alt_id: CHEBI:12199 alt_id: CHEBI:2219 def: "A glycosylglucose that has formula C11H20O10." [] synonym: "6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose" EXACT [KEGG COMPOUND:] synonym: "beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Primeverose" RELATED [KEGG COMPOUND:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNRIDLOTGRNML-IGQSMMPPBO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11535 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:16406 name: 5'-acylphosphoadenosine alt_id: CHEBI:12058 alt_id: CHEBI:1952 alt_id: CHEBI:20492 synonym: "5'-acylphosphoadenosine" EXACT [UniProt:] synonym: "5'-acylphosphoadenosines" RELATED [ChEBI:] is_a: CHEBI:37096 ! adenosine 5'-phosphate [Term] id: CHEBI:16408 name: vomilenine alt_id: CHEBI:10021 alt_id: CHEBI:15317 alt_id: CHEBI:27312 synonym: "21alpha-hydroxy-22-norajmala-1,19-dien-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O)\\C2=C\\C" RELATED SMILES [ChEBI:] synonym: "C21H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BERYBAUEDCRDKM-FKFYEQBHBI" RELATED InChIKey [ChEBI:] synonym: "Vomilenine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:6880-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C01761 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16791 ! vinorine [Term] id: CHEBI:16409 name: 5-pyridoxic acid alt_id: CHEBI:1525 def: "A hydroxymethylpyridine that has formula C8H9NO4." [] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinic acid" RELATED [ChEBI:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pyridoxic acid" EXACT [ChemIDplus:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C(O)=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJZTVPVXKYQRJZ-XWKXFZRBCG" RELATED InChIKey [ChEBI:] xref: Beilstein:162958 "Beilstein Registry Number" xref: ChemIDplus:524-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C04773 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine relationship: has_functional_parent CHEBI:15940 ! nicotinic acid relationship: is_conjugate_acid_of CHEBI:30960 ! 5-pyridoxate [Term] id: CHEBI:16410 name: pyridoxamine alt_id: CHEBI:14978 alt_id: CHEBI:26426 alt_id: CHEBI:45228 alt_id: CHEBI:8669 def: "A vitamin B6 that has formula C8H12N2O2." [] synonym: "4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL" RELATED [PDBeChem:] synonym: "C8H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(CN)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NHZMQXZHNVQTQA-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "PM" RELATED [KEGG COMPOUND:] synonym: "Pyridoxamine" EXACT [KEGG COMPOUND:] xref: Beilstein:6993 "Beilstein Registry Number" xref: ChemIDplus:85-87-0 "CAS Registry Number" xref: Gmelin:774473 "Gmelin Registry Number" xref: KEGG COMPOUND:85-87-0 "CAS Registry Number" xref: KEGG COMPOUND:C00534 "KEGG COMPOUND" xref: PDBeChem:PXM "PDBeChem" is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine is_a: CHEBI:38198 ! aminoalkylpyridine [Term] id: CHEBI:16411 name: indole-3-acetic acid alt_id: CHEBI:234915 alt_id: CHEBI:24802 alt_id: CHEBI:5905 def: "A member of the indole-3-acetic acids that has formula C10H9NO2." [] synonym: "(indol-3-yl)acetic acid" RELATED [UniProt:] synonym: "1H-indol-3-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(indol-3-yl)ethanoic acid" RELATED [ChEBI:] synonym: "3-Indolylessigsaeure" RELATED [ChEBI:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "heteroauxin" RELATED [NIST Chemistry WebBook:] synonym: "IAA" RELATED [NIST Chemistry WebBook:] synonym: "IES" RELATED [ChEBI:] synonym: "InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEOVTRFCIGRIMH-XWKXFZRBCL" RELATED InChIKey [ChEBI:] synonym: "Indole-3-acetic acid" EXACT [KEGG COMPOUND:] synonym: "Indoleacetic acid" RELATED [KEGG COMPOUND:] synonym: "OC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:143358 "Beilstein Registry Number" xref: ChemIDplus:87-51-4 "CAS Registry Number" xref: Gmelin:143197 "Gmelin Registry Number" xref: KEGG COMPOUND:87-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C00954 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-51-4 "CAS Registry Number" is_a: CHEBI:24803 ! indole-3-acetic acids is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:22676 ! auxin relationship: has_role CHEBI:37848 ! plant growth hormone relationship: is_conjugate_acid_of CHEBI:30854 ! indole-3-acetate [Term] id: CHEBI:16412 name: lipopolysaccharide alt_id: CHEBI:14520 alt_id: CHEBI:25062 alt_id: CHEBI:6494 def: "Natural compounds consisting of a trisaccharide repeating unit (two heptose units and octulosonic acid) with oligosaccharide side chains and 3-hydroxytetradecanoic acid units (they are a major constituent of the cell walls of Gram-negative bacteria)." [] synonym: "lipopolysaccharide" EXACT [UniProt:] synonym: "Lipopolysaccharide" EXACT [KEGG COMPOUND:] synonym: "lipopolysaccharides" RELATED [ChEBI:] synonym: "LPS" RELATED [KEGG COMPOUND:] xref: CiteXplore:15589368 "PubMed citation" xref: KEGG COMPOUND:C00338 "KEGG COMPOUND" is_a: CHEBI:18154 ! polysaccharide is_a: CHEBI:35740 ! liposaccharide relationship: has_part CHEBI:59542 ! O-polysaccharide [Term] id: CHEBI:16413 name: but-2-yne-1,4-diol alt_id: CHEBI:1028 alt_id: CHEBI:11532 alt_id: CHEBI:19486 def: "A butynediol that has formula C4H6O2." [] synonym: "1,4-dihydroxy-2-butyne" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dimethoxyacetylene" RELATED [NIST Chemistry WebBook:] synonym: "2-Butyne-1,4-diol" RELATED [KEGG COMPOUND:] synonym: "bis(hydroxymethyl)acetylene" RELATED [NIST Chemistry WebBook:] synonym: "but-2-yne-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLDJFQGPPSQZKI-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "OCC#CCO" RELATED SMILES [ChEBI:] xref: ChemIDplus:110-65-6 "CAS Registry Number" xref: KEGG COMPOUND:110-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C02497 "KEGG COMPOUND" xref: NIST Chemistry WebBook:110-65-6 "CAS Registry Number" is_a: CHEBI:22970 ! butynediol [Term] id: CHEBI:16414 name: L-valine alt_id: CHEBI:13186 alt_id: CHEBI:165900 alt_id: CHEBI:21417 alt_id: CHEBI:46282 alt_id: CHEBI:6321 def: "A valine that has formula C5H11NO2." [] synonym: "(2S)-2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "(S)-valine" RELATED [ChemIDplus:] synonym: "2-Amino-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-XWEZEGGSDQ" RELATED InChIKey [ChEBI:] synonym: "L-Valin" RELATED [ChEBI:] synonym: "L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Valine" EXACT [KEGG COMPOUND:] synonym: "V" RELATED [ChEBI:] synonym: "Val" RELATED [ChEBI:] synonym: "VALINE" RELATED [PDBeChem:] xref: Beilstein:1721136 "Beilstein Registry Number" xref: ChemIDplus:72-18-4 "CAS Registry Number" xref: Gmelin:2827 "Gmelin Registry Number" xref: KEGG COMPOUND:72-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C00183 "KEGG COMPOUND" xref: NIST Chemistry WebBook:72-18-4 "CAS Registry Number" xref: PDBeChem:VAL_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:27266 ! valine relationship: is_conjugate_acid_of CHEBI:32851 ! L-valinate relationship: is_conjugate_base_of CHEBI:32852 ! L-valinium relationship: is_enantiomer_of CHEBI:27477 ! D-valine [Term] id: CHEBI:16415 name: protopine alt_id: CHEBI:14958 alt_id: CHEBI:26356 alt_id: CHEBI:544090 alt_id: CHEBI:544190 alt_id: CHEBI:545973 alt_id: CHEBI:561800 alt_id: CHEBI:581373 alt_id: CHEBI:603407 alt_id: CHEBI:8591 def: "A dibenzazecine alkaloid that has formula C20H19NO5." [] synonym: "4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one" RELATED [ChemIDplus:] synonym: "7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" RELATED [ChEBI:] synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1" RELATED SMILES [ChEBI:] synonym: "Corydinine" RELATED [ChemIDplus:] synonym: "Fumarine" RELATED [ChemIDplus:] synonym: "InChI=1/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GPTFURBXHJWNHR-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Macleyine" RELATED [ChemIDplus:] synonym: "Protopine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:130-86-9 "CAS Registry Number" xref: KEGG COMPOUND:C05189 "KEGG COMPOUND" is_a: CHEBI:38608 ! dibenzazecine alkaloid [Term] id: CHEBI:16418 name: (20S)-17,20-dihydroxypregn-4-en-3-one alt_id: CHEBI:11337 alt_id: CHEBI:19169 alt_id: CHEBI:784 def: "A 17,20-dihydroxypregn-4-en-3-one that has formula C21H32O3." [] synonym: "(20S)-17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,20alpha-Dihydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MASCESDECGBIBB-HNXXTFFGBN" RELATED InChIKey [ChEBI:] xref: Beilstein:3214896 "Beilstein Registry Number" xref: Beilstein:6223300 "Beilstein Registry Number" xref: KEGG COMPOUND:652-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C04518 "KEGG COMPOUND" is_a: CHEBI:36726 ! 17,20-dihydroxypregn-4-en-3-one [Term] id: CHEBI:16419 name: limonoic acid alt_id: CHEBI:14510 alt_id: CHEBI:25041 alt_id: CHEBI:6466 def: "A limonoid that has formula C26H34O10." [] synonym: "(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC(O)=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C(O)=O)[C@@]12CO" RELATED SMILES [ChEBI:] synonym: "C26H34O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1/f/h29,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOJQWDNWUNSRTA-XOEMMMIMDN" RELATED InChIKey [ChEBI:] synonym: "Limonoate" RELATED [KEGG COMPOUND:] synonym: "limonoic acid" EXACT [UniProt:] xref: KEGG COMPOUND:C01593 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:39434 ! limonoid [Term] id: CHEBI:164200 name: triclosan alt_id: CHEBI:29697 alt_id: CHEBI:47700 synonym: "InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEFQLINVKFYRCS-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:16421 name: 1-deoxy-D-altro-heptulose 7-phosphate alt_id: CHEBI:11253 alt_id: CHEBI:19037 alt_id: CHEBI:620 def: "A ketoheptose phosphate that has formula C7H15O9P." [] synonym: "1-deoxy-7-O-phosphono-D-altro-hept-2-ulose" RELATED [IUPAC:] synonym: "1-deoxy-D-altro-heptulose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-D-altro-heptulose 7-phosphate" EXACT [ChEBI:] synonym: "1-Deoxy-D-altro-heptulose 7-phosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C7H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIIZYFWCULOBMW-UDEDIEQUDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04359 "KEGG COMPOUND" is_a: CHEBI:35133 ! ketoheptose phosphate relationship: has_functional_parent CHEBI:16802 ! sedoheptulose [Term] id: CHEBI:16422 name: androst-4-ene-3,17-dione alt_id: CHEBI:105285 alt_id: CHEBI:11964 alt_id: CHEBI:130566 alt_id: CHEBI:13830 alt_id: CHEBI:142701 alt_id: CHEBI:148375 alt_id: CHEBI:20322 alt_id: CHEBI:203426 alt_id: CHEBI:205354 alt_id: CHEBI:2709 alt_id: CHEBI:40930 def: "An androgen that has formula C19H26O2." [] synonym: "4-Androstene-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "4-ANDROSTENE-3-17-DIONE" RELATED [PDBeChem:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "androst-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Androst-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "Androstenedione" RELATED [KEGG COMPOUND:] synonym: "C19H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Delta(4)-androsten-3,17-dione" RELATED [NIST Chemistry WebBook:] synonym: "Delta(4)-androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMFNILZOJDQLW-QAGGRKNEBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2059239 "Beilstein Registry Number" xref: ChemIDplus:63-05-8 "CAS Registry Number" xref: Gmelin:961672 "Gmelin Registry Number" xref: KEGG COMPOUND:63-05-8 "CAS Registry Number" xref: KEGG COMPOUND:C00280 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:63-05-8 "CAS Registry Number" xref: PDBeChem:ASD "PDBeChem" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50113 ! androgen is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:16423 name: crepenynic acid alt_id: CHEBI:23407 alt_id: CHEBI:3912 alt_id: CHEBI:3913 def: "An octadecenynoic acid that has formula C18H30O2." [] synonym: "(9Z)-octadec-9-en-12-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-Octadecen-12-ynoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC#CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-9-Octadecen-12-ynoic acid" RELATED [ChemIDplus:] synonym: "Crepenynic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SAOSKFBYQJLQOS-LWWBXSLRDV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2277-31-8 "CAS Registry Number" xref: KEGG COMPOUND:2277-31-8 "CAS Registry Number" xref: KEGG COMPOUND:C07289 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030742 "LIPID MAPS instance" is_a: CHEBI:25635 ! octadecenynoic acid relationship: is_conjugate_acid_of CHEBI:14030 ! crepenynate [Term] id: CHEBI:16424 name: phenylacetaldehyde alt_id: CHEBI:14778 alt_id: CHEBI:25972 alt_id: CHEBI:43163 alt_id: CHEBI:8084 def: "A member of the phenylacetaldehydes that has formula C8H8O." [] synonym: "1-Oxo-2-phenylethane" RELATED [ChemIDplus:] synonym: "2-Phenylethanal" RELATED [ChemIDplus:] synonym: "alpha-Tolualdehyde" RELATED [KEGG COMPOUND:] synonym: "alpha-tolualdehyde" RELATED [ChEBI:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hyacinthin" RELATED [ChemIDplus:] synonym: "InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DTUQWGWMVIHBKE-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "O=CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "PHENYLACETALDEHYDE" EXACT [PDBeChem:] synonym: "Phenylacetaldehyde" EXACT [KEGG COMPOUND:] xref: Beilstein:385791 "Beilstein Registry Number" xref: ChEBI:c0210 "UM-BBD compID" xref: ChemIDplus:122-78-1 "CAS Registry Number" xref: KEGG COMPOUND:122-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C00601 "KEGG COMPOUND" xref: PDBeChem:HY1 "PDBeChem" is_a: CHEBI:25973 ! phenylacetaldehydes [Term] id: CHEBI:16425 name: 16-epivellosimine alt_id: CHEBI:11329 alt_id: CHEBI:765 def: "An aldehyde that has formula C19H20N2O." [] synonym: "16-episarpagan-17-al" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Epivellosimine" EXACT [KEGG COMPOUND:] synonym: "[H]C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@]3([H])C[C@H]1\\C(CN23)=C/C" RELATED SMILES [ChEBI:] synonym: "C19H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHASSCPGKAMILD-GJKVQYCKBY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11633 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde relationship: has_parent_hydride CHEBI:36312 ! sarpagan [Term] id: CHEBI:16426 name: 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate alt_id: CHEBI:11736 alt_id: CHEBI:1437 alt_id: CHEBI:19941 def: "An oxoalkyl phosphate that has formula C6H9N2O5P." [] synonym: "3-(1H-imidazol-4-yl)-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Imidazol-4-yl)-2-oxopropyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H9N2O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imidazole-acetol phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/f/h7,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCFFMSOLUMRAMD-PWGQLVACCH" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)OCC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01267 "KEGG COMPOUND" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:36948 ! oxoalkyl phosphate [Term] id: CHEBI:16427 name: mono(glucosyluronic acid)bilirubin alt_id: CHEBI:13900 alt_id: CHEBI:22874 alt_id: CHEBI:3101 def: "A (glucosyluronic acid)bilirubin that has formula C39H44N4O12." [] synonym: "1-O-{3-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilirubin glucuronate" RELATED [ChemIDplus:] synonym: "Bilirubin glucuronide" RELATED [ChemIDplus:] synonym: "Bilirubin monoglucuronide" RELATED [KEGG COMPOUND:] synonym: "Bilirubin-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "C39H44N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1/f/h42-44,52H" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBDURHEPGRPSR-PATXOSRYDR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27071-67-6 "CAS Registry Number" xref: KEGG COMPOUND:27071-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C03374 "KEGG COMPOUND" is_a: CHEBI:22872 ! (glucosyluronic acid)bilirubin [Term] id: CHEBI:16428 name: 4-coumaroylshikimic acid alt_id: CHEBI:11980 alt_id: CHEBI:147176 alt_id: CHEBI:1814 alt_id: CHEBI:20350 synonym: "(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Coumaroylshikimate" RELATED [KEGG COMPOUND:] synonym: "C16H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVECSFFLZYNEBO-DCRWCBMHDT" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-5-O-(4-coumaroyl)shikimate" RELATED [ChEBI:] synonym: "trans-5-O-(4-Coumaroyl)shikimate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 ! shikimic acid [Term] id: CHEBI:1643 name: 3-oxohexobarbital def: "A barbiturate that has formula C12H15N2O4." [] synonym: "5-(cyclohex-1-en-1-yl)-3,5-dimethyl-1,2,4,6-tetraoxohexahydropyrimidin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRBUUDMCIOVDKY-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:16430 name: precorrin-4 alt_id: CHEBI:14869 alt_id: CHEBI:14873 alt_id: CHEBI:26223 alt_id: CHEBI:8373 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1." [] synonym: "3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" RELATED [ChEBI:] synonym: "C44H52N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C12N\\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1/f/h50,52,54,56,58,60,62,64H" RELATED InChI [ChEBI:] synonym: "InChIKey=IOBDBIPWYQGVMM-FEKKAACBDR" RELATED InChIKey [ChEBI:] synonym: "Precorrin 4" RELATED [KEGG COMPOUND:] xref: Beilstein:7070412 "Beilstein Registry Number" xref: KEGG COMPOUND:C06407 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin [Term] id: CHEBI:16431 name: limonene 1,2-epoxide alt_id: CHEBI:14508 def: "A limonene monoterpenoid that has formula C10H16O." [] synonym: "1,2-epoxy-p-menth-8-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-epoxylimonene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC2(C)OC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CCEFMUBVSUDRLG-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "limonene 1,2-epoxide" EXACT [NIST Chemistry WebBook:] synonym: "limonene 1,2-oxide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:111814 "Beilstein Registry Number" xref: ChemIDplus:1195-92-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1195-92-2 "CAS Registry Number" is_a: CHEBI:25040 ! limonene monoterpenoid [Term] id: CHEBI:16432 name: D-glucopyranosyl-(1->4)-aldehydo-D-mannose alt_id: CHEBI:12973 def: "A D-glucosyl-(1->4)-D-mannose that has formula C12H22O11." [] synonym: "4-O-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucosyl-D-mannose" RELATED [UniProt:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKXNBNKWCZZMJT-IEGVJGBQBU" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] xref: Beilstein:1295926 "Beilstein Registry Number" is_a: CHEBI:47932 ! D-glucosyl-(1->4)-D-mannose [Term] id: CHEBI:16433 name: trans-caffeic acid alt_id: CHEBI:11691 alt_id: CHEBI:11692 alt_id: CHEBI:12870 alt_id: CHEBI:137812 alt_id: CHEBI:1379 alt_id: CHEBI:19877 alt_id: CHEBI:41964 def: "A caffeic acid that has formula C9H8O4." [] synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxy-trans-cinnamate" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [ChEBI:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CAFFEIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-HBKQKVCHDP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "trans-Caffeate" RELATED [KEGG COMPOUND:] synonym: "trans-caffeate" RELATED [ChEBI:] xref: Beilstein:1954563 "Beilstein Registry Number" xref: ChemIDplus:501-16-6 "CAS Registry Number" xref: KEGG COMPOUND:501-16-6 "CAS Registry Number" xref: KEGG COMPOUND:C01197 "KEGG COMPOUND" xref: PDBeChem:DHC "PDBeChem" is_a: CHEBI:36281 ! caffeic acid [Term] id: CHEBI:16434 name: N-hydroxy-4-acetylaminobiphenyl alt_id: CHEBI:120781 alt_id: CHEBI:12600 alt_id: CHEBI:21735 alt_id: CHEBI:7295 synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UNHSJQXRZCIATF-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N-([1,1'-biphenyl]-4-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-4-Biphenylylacetohydroxamic acid" RELATED [ChemIDplus:] synonym: "N-Acetyl-4-biphenylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetamidobiphenyl" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetamidodiphenyl" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetylaminobiphenyl" EXACT [KEGG COMPOUND:] synonym: "N-Hydroxy-N-4-biphenylacetamide" RELATED [ChemIDplus:] xref: Beilstein:2807692 "Beilstein Registry Number" xref: ChemIDplus:4463-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C04081 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1784 ! biphenyl-4-amine [Term] id: CHEBI:16435 name: UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine alt_id: CHEBI:13466 alt_id: CHEBI:13467 alt_id: CHEBI:22110 alt_id: CHEBI:9818 synonym: "C20H29N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1/f/h21-22,30,33,35H" RELATED InChI [ChEBI:] synonym: "InChIKey=BEGZZYPUNCJHKP-FWFQBJEYDE" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetylglucosamine enol-pyruvic acid" RELATED [ChEBI:] synonym: "UDP-N-acetylglucosamine-3-O-pyruvateether" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-{3-[2-acetamido-3-O-(1-carboxyethenyl)-2-deoxy-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04631 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 ! UDP-D-glucosamine [Term] id: CHEBI:16436 name: CDP-choline alt_id: CHEBI:13268 alt_id: CHEBI:20867 alt_id: CHEBI:3268 alt_id: CHEBI:41440 def: "A nucleotide-(amino alcohol)s that has formula C14H26N4O11P2." [] synonym: "5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:] synonym: "C14H26N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "CDP-colina" RELATED [ChemIDplus:] synonym: "citicolina" RELATED INN [ChemIDplus:] synonym: "Citicoline" RELATED [KEGG COMPOUND:] synonym: "citicolinum" RELATED INN [ChemIDplus:] synonym: "citidin difosfato de colina" RELATED [ChemIDplus:] synonym: "Cytidindiphosphocholin" RELATED [ChemIDplus:] synonym: "cytidine 5'-(choline diphosphate)" RELATED [ChemIDplus:] synonym: "cytidine 5'-(cholinyl pyrophosphate)" RELATED [ChemIDplus:] synonym: "Cytidine 5'-diphosphocholine" RELATED [KEGG COMPOUND:] synonym: "cytidine 5'-diphosphoric choline" RELATED [ChemIDplus:] synonym: "InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1/f/h24H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZPDXZPRHQOCG-ICHIFBLQDK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4170138 "Beilstein Registry Number" xref: ChemIDplus:987-78-0 "CAS Registry Number" xref: KEGG COMPOUND:987-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C00307 "KEGG COMPOUND" xref: PDBeChem:CDC "PDBeChem" is_a: CHEBI:25604 ! nucleotide-(amino alcohol)s is_a: CHEBI:36700 ! phosphocholine relationship: is_conjugate_base_of CHEBI:49086 ! CDP-choline(1+) [Term] id: CHEBI:16437 name: N-acetyl-L-histidine alt_id: CHEBI:12462 alt_id: CHEBI:21554 alt_id: CHEBI:7153 def: "A N-acetyl-L-amino acid that has formula C8H11N3O3." [] synonym: "C8H11N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1/f/h10-11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOJOGQFRVVWBH-IMTYNYCMDM" RELATED InChIKey [ChEBI:] synonym: "N(2)-acetyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-L-histidine" EXACT [KEGG COMPOUND:] synonym: "N-Acetylhistidine" RELATED [ChemIDplus:] synonym: "N-Hydroxy-aabp" RELATED [ChemIDplus:] xref: KEGG COMPOUND:2497-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C02997 "KEGG COMPOUND" is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:16439 name: N-(carboxymethyl)-D-alanine alt_id: CHEBI:12436 alt_id: CHEBI:21481 alt_id: CHEBI:7096 def: "An alanine derivative that has formula C5H9NO4." [] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XYUPSBLFPTWJLC-VCKMXKKJDO" RELATED InChIKey [ChEBI:] synonym: "N-(carboxymethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(Carboxymethyl)-D-alanine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03790 "KEGG COMPOUND" is_a: CHEBI:22278 ! alanine derivative relationship: has_functional_parent CHEBI:15570 ! D-alanine [Term] id: CHEBI:16440 name: N-methyl-L-glutamic acid alt_id: CHEBI:21755 alt_id: CHEBI:7311 def: "A methyl-L-glutamic acid that has formula C6H11NO4." [] synonym: "(2S)-2-(methylamino)pentanedioic acid" RELATED [ChEBI:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLBVNMSMFQMKEY-ZEACDCQADE" RELATED InChIKey [ChEBI:] synonym: "N-methyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-glutamic acid" EXACT [ChEBI:] synonym: "N-Methyl-L-glutamic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01046 "KEGG COMPOUND" is_a: CHEBI:21760 ! N-methyl-amino acid is_a: CHEBI:25266 ! methyl-L-glutamic acid relationship: has_functional_parent CHEBI:16015 ! L-glutamic acid relationship: is_conjugate_acid_of CHEBI:29083 ! N-methyl-L-glutamate(1-) [Term] id: CHEBI:16441 name: linamarin alt_id: CHEBI:14512 alt_id: CHEBI:25043 alt_id: CHEBI:6470 def: "A beta-D-glucoside that has formula C10H17NO6." [] synonym: "1-cyano-1-methylethyl beta-D-glucoside" RELATED [ChEBI:] synonym: "2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTCHMYAEJEXBT-ZEBDFXRSBH" RELATED InChIKey [ChEBI:] synonym: "Linamarin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:554-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C01594 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:15348 ! 2-hydroxy-2-methylpropanenitrile [Term] id: CHEBI:16443 name: D-tagatose alt_id: CHEBI:13023 alt_id: CHEBI:21095 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tag" RELATED [JCBN:] synonym: "D-tagatose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33954 ! tagatose [Term] id: CHEBI:16444 name: 2-acetyllactic acid alt_id: CHEBI:11495 alt_id: CHEBI:19433 alt_id: CHEBI:983 def: "A 2-hydroxy monocarboxylic acid that has formula C5H8O4." [] synonym: "2-Acetolactate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-QDQILVOLCY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00900 "KEGG COMPOUND" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:16445 name: stipitatonic acid alt_id: CHEBI:15117 alt_id: CHEBI:26778 alt_id: CHEBI:9273 def: "A cycloheptafuran that has formula C9H4O6." [] synonym: "3,6-dihydroxy-5-oxo-1,3,6-cycloheptatriene-1,2-dicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylic anhydride" RELATED [ChEBI:] synonym: "4,7-dihydroxy-1H-cyclohepta[c]furan-1,3,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IECSWTFJOUGQFO-KZFATGLACX" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12" RELATED SMILES [ChEBI:] synonym: "Stipitatonate" RELATED [KEGG COMPOUND:] synonym: "stipitatonic acid" EXACT [ChemIDplus:] synonym: "stipitatonic acid" EXACT [UniProt:] xref: ChemIDplus:606-39-3 "CAS Registry Number" xref: KEGG COMPOUND:606-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C02080 "KEGG COMPOUND" is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride is_a: CHEBI:39435 ! cycloheptafuran [Term] id: CHEBI:16446 name: N-acetyl-alpha-D-glucosamine 1-phosphate alt_id: CHEBI:12443 alt_id: CHEBI:12542 alt_id: CHEBI:21573 alt_id: CHEBI:42925 alt_id: CHEBI:7163 def: "A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate that has formula C8H16NO9P." [] synonym: "2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE" RELATED [PDBeChem:] synonym: "2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-FZTXASCUDA" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-alpha-D-glucosamine 1-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "N-Acetyl-alpha-D-glucosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-alpha-D-glucosamine 1-phosphate" EXACT [ChEBI:] xref: Beilstein:39843 "Beilstein Registry Number" xref: KEGG COMPOUND:C04501 "KEGG COMPOUND" xref: PDBeChem:GN1 "PDBeChem" is_a: CHEBI:7125 ! 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate relationship: has_functional_parent CHEBI:27625 ! alpha-D-glucosamine 1-phosphate [Term] id: CHEBI:16448 name: ferricytochrome c2 alt_id: CHEBI:14241 alt_id: CHEBI:5029 synonym: "ferricytochrome c2" EXACT [UniProt:] synonym: "Ferricytochrome c2" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00997 "KEGG COMPOUND" is_a: CHEBI:15991 ! ferricytochrome c is_a: CHEBI:38557 ! cytochrome c2 [Term] id: CHEBI:16449 name: alanine alt_id: CHEBI:109400 alt_id: CHEBI:13748 alt_id: CHEBI:22277 alt_id: CHEBI:2539 def: "An alpha-amino acid that has formula C3H7NO2." [] synonym: "2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "Alanin" RELATED [ChEBI:] synonym: "alanina" RELATED [ChEBI:] synonym: "alanine" EXACT [UniProt:] synonym: "Alanine" EXACT [KEGG COMPOUND:] synonym: "alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-JSWHHWTPCH" RELATED InChIKey [ChEBI:] xref: Beilstein:635807 "Beilstein Registry Number" xref: ChemIDplus:302-72-7 "CAS Registry Number" xref: Gmelin:2449 "Gmelin Registry Number" xref: KEGG COMPOUND:C01401 "KEGG COMPOUND" xref: NIST Chemistry WebBook:302-72-7 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:32439 ! alaninate relationship: is_conjugate_base_of CHEBI:32440 ! alaninium [Term] id: CHEBI:16450 name: 2'-deoxyuridine alt_id: CHEBI:11398 alt_id: CHEBI:11572 alt_id: CHEBI:14123 alt_id: CHEBI:19261 alt_id: CHEBI:23640 alt_id: CHEBI:4434 def: "A pyrimidine 2'-deoxyribonucleoside that has formula C9H12N2O5." [] synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyuridine" EXACT [KEGG COMPOUND:] synonym: "2-Deoxyuridine" RELATED [KEGG COMPOUND:] synonym: "C9H12N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyuridine" RELATED [KEGG COMPOUND:] synonym: "dU" RELATED [ChEBI:] synonym: "InChI=1/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8?/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXHRCPNRJAMMIM-CPXPCUTCDT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(C[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:951-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C00526 "KEGG COMPOUND" is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside [Term] id: CHEBI:16452 name: oxaloacetate(2-) alt_id: CHEBI:12820 alt_id: CHEBI:14703 alt_id: CHEBI:24958 alt_id: CHEBI:25731 synonym: "2-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2/fC4H2O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KHPXUQMNIQBQEV-STGFWIJUCS" RELATED InChIKey [ChEBI:] synonym: "oxobutanedioate" RELATED [ChemIDplus:] synonym: "oxobutanedioic acid, ion(2-)" RELATED [ChemIDplus:] xref: Beilstein:3605372 "Beilstein Registry Number" xref: ChEBI:C00036 "KEGG COMPOUND" xref: ChemIDplus:149-63-3 "CAS Registry Number" xref: Gmelin:1242579 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_acid_of CHEBI:30744 ! oxaloacetic acid [Term] id: CHEBI:16453 name: 1,4,5,6-tetrahydro-6-oxonicotinic acid alt_id: CHEBI:11168 alt_id: CHEBI:18925 alt_id: CHEBI:533 synonym: "1,4,5,6-Tetrahydro-6-oxonicotinate" RELATED [KEGG COMPOUND:] synonym: "1,4,5,6-tetrahydro-6-oxonicotinic acid" EXACT [UniProt:] synonym: "6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDKCWSUZEUBWLP-AUDIXQRPCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1=CNC(=O)CC1" RELATED SMILES [ChEBI:] xref: Beilstein:472164 "Beilstein Registry Number" xref: ChemIDplus:5155-13-5 "CAS Registry Number" xref: KEGG COMPOUND:C04226 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 ! nicotinic acid [Term] id: CHEBI:164538 name: 1-[(2R)-2-amino-2-cyclohexylacetyl]-N-\{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide alt_id: CHEBI:47059 is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:16454 name: pantothenate alt_id: CHEBI:14739 alt_id: CHEBI:25846 def: "A member of the pantothenates that has formula C9H16NO5." [] synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)C(O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/fC9H16NO5/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHOKWGTUZJEAQD-BFOHHNRFCH" RELATED InChIKey [ChEBI:] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate" RELATED [ChEBI:] synonym: "pantothenate" EXACT [UniProt:] is_a: CHEBI:25847 ! pantothenates [Term] id: CHEBI:16455 name: 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:11919 alt_id: CHEBI:1742 alt_id: CHEBI:20266 def: "A 3beta-sterol that has formula C29H50O." [] synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:] synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C29H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVNXFLZMQCAWCP-RCTKLBHEBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04530 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:35865 ! 5alpha-cholest-7-ene [Term] id: CHEBI:16457 name: S,S-dimethyl-beta-propiothetin alt_id: CHEBI:12752 alt_id: CHEBI:22008 alt_id: CHEBI:8926 def: "A sulfonium betaine that has formula C5H10O2S." [] synonym: "3-(dimethylsulfonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dimethylsulfoniopropionate" RELATED [ChemIDplus:] synonym: "beta-dimethylsulfoniopropionate" RELATED [ChemIDplus:] synonym: "C5H10O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "dimethyl-beta-propiothetin" RELATED [ChemIDplus:] synonym: "Dimethylpropiothetin" RELATED [KEGG COMPOUND:] synonym: "DMPT" RELATED [KEGG COMPOUND:] synonym: "DMSP" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DFPOZTRSOAQFIK-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "S,S-Dimethyl-beta-propiothetin" EXACT [KEGG COMPOUND:] synonym: "S-Dimethylsulfonium propionic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:3934014 "Beilstein Registry Number" xref: ChemIDplus:7314-30-9 "CAS Registry Number" xref: KEGG COMPOUND:7314-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C04022 "KEGG COMPOUND" is_a: CHEBI:35282 ! sulfonium betaine [Term] id: CHEBI:16458 name: triacetate lactone alt_id: CHEBI:15254 alt_id: CHEBI:181940 alt_id: CHEBI:27087 alt_id: CHEBI:9660 def: "A delta-lactone that has formula C6H6O3." [] synonym: "4-hydroxy-6-methyl-2-pyrone" RELATED [ChEBI:] synonym: "4-Hydroxy-6-methyl-2-pyrone" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-6-methyl-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSYSSMYQPLSPOD-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Triacetate lactone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:675-10-5 "CAS Registry Number" xref: KEGG COMPOUND:C02752 "KEGG COMPOUND" is_a: CHEBI:18946 ! delta-lactone is_a: CHEBI:37963 ! pyranone [Term] id: CHEBI:16459 name: pentanamide alt_id: CHEBI:14749 alt_id: CHEBI:25887 alt_id: CHEBI:7979 def: "A monocarboxylic acid amide that has formula C5H11NO." [] synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)/f/h6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IPWFJLQDVFKJDU-MDVJYLRGCR" RELATED InChIKey [ChEBI:] synonym: "n-valeramide" RELATED [NIST Chemistry WebBook:] synonym: "pentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentanamide" EXACT [KEGG COMPOUND:] synonym: "Valeramide" RELATED [KEGG COMPOUND:] xref: ChemIDplus:626-97-1 "CAS Registry Number" xref: KEGG COMPOUND:626-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C01842 "KEGG COMPOUND" xref: LIPID MAPS:LMFA08010002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:626-97-1 "CAS Registry Number" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:16460 name: polyprenol phosphate alt_id: CHEBI:14862 alt_id: CHEBI:26202 alt_id: CHEBI:8319 synonym: "C5H11O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "polyprenol phosphates" RELATED [ChEBI:] synonym: "polyprenyl phosphate" RELATED [UniProt:] synonym: "Polyprenyl phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01048 "KEGG COMPOUND" is_a: CHEBI:26250 ! prenol phosphate is_a: CHEBI:26875 ! terpenyl phosphate relationship: has_functional_parent CHEBI:26199 ! polyprenol [Term] id: CHEBI:16461 name: tauropine alt_id: CHEBI:15201 alt_id: CHEBI:26860 alt_id: CHEBI:9413 def: "An alanine derivative that has formula C5H11NO5S." [] synonym: "C5H11NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NCCS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHYQDLYSULDZSO-OEGPDAORDK" RELATED InChIKey [ChEBI:] synonym: "N(2)-(D-1-carboxyethyl)-2-aminoethanesulfonate" RELATED [IUBMB:] synonym: "N-(1-carboxyethyl)taurine" RELATED [ChemIDplus:] synonym: "N-(2-sulfoethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "rhodoic acid" RELATED [ChemIDplus:] synonym: "Tauropine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:33497-79-9 "CAS Registry Number" xref: KEGG COMPOUND:33497-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C01616 "KEGG COMPOUND" is_a: CHEBI:22278 ! alanine derivative relationship: has_functional_parent CHEBI:15891 ! taurine [Term] id: CHEBI:16462 name: glycylpeptide alt_id: CHEBI:14365 alt_id: CHEBI:5505 synonym: "C4H7N2O3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "glycylpeptide" EXACT [UniProt:] synonym: "Glycylpeptide" EXACT [KEGG COMPOUND:] synonym: "NCC(=O)NC([*])C(=O)NC([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02038 "KEGG COMPOUND" is_a: CHEBI:16670 ! peptide relationship: is_tautomer_of CHEBI:57780 ! glycylpeptide zwitterion [Term] id: CHEBI:16463 name: N-methylethanolamine phosphate alt_id: CHEBI:12608 alt_id: CHEBI:21764 alt_id: CHEBI:7314 def: "A phosphoethanolamine that has formula C3H10NO4P." [] synonym: "2-(methylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HZDCAHRLLXEQFY-JYEHRPOACK" RELATED InChIKey [ChEBI:] synonym: "N-Methylethanolamine phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01210 "KEGG COMPOUND" is_a: CHEBI:36711 ! phosphoethanolamine relationship: has_functional_parent CHEBI:21763 ! N-methylethanolamine [Term] id: CHEBI:16464 name: salicyl alcohol alt_id: CHEBI:135100 alt_id: CHEBI:15059 alt_id: CHEBI:26592 alt_id: CHEBI:9004 alt_id: CHEBI:974 def: "A hydroxybenzyl alcohol that has formula C7H8O2." [] synonym: "2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Hydroxymethyl)phenol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxybenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CQRYARSYNCAZFO-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "OCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "Salicyl alcohol" EXACT [KEGG COMPOUND:] synonym: "Saligenin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:90-01-7 "CAS Registry Number" xref: KEGG COMPOUND:C02323 "KEGG COMPOUND" is_a: CHEBI:24679 ! hydroxybenzyl alcohol [Term] id: CHEBI:16466 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al alt_id: CHEBI:11896 alt_id: CHEBI:1696 alt_id: CHEBI:20218 def: "A 26-oxo steroid that has formula C27H46O4." [] synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al" RELATED [ChemIDplus:] synonym: "3,7,12-trihydroxycholestan-26-al" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT [UniProt:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT [ChEBI:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USFJGINJGUIFSY-XZULNKEGBX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3836-01-9 "CAS Registry Number" xref: KEGG COMPOUND:C01301 "KEGG COMPOUND" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36884 ! 26-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:16467 name: L-arginine alt_id: CHEBI:13077 alt_id: CHEBI:21235 alt_id: CHEBI:511450 alt_id: CHEBI:6185 def: "The L isomer of arginine." [] synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "(2S)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "(S)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI:] synonym: "(S)-2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "Arg" RELATED [ChEBI:] synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h8,10-11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-MFTVYZFODP" RELATED InChIKey [ChEBI:] synonym: "L-(+)-arginine" RELATED [NIST Chemistry WebBook:] synonym: "L-Arginin" RELATED [ChEBI:] synonym: "L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arginine" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "R" RELATED [ChEBI:] xref: ChemIDplus:1725413 "Beilstein Registry Number" xref: ChemIDplus:74-79-3 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: Gmelin:83283 "Gmelin Registry Number" xref: KEGG COMPOUND:74-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C00062 "KEGG COMPOUND" xref: NIST Chemistry WebBook:74-79-3 "CAS Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:29016 ! arginine relationship: is_conjugate_acid_of CHEBI:32681 ! L-argininate relationship: is_conjugate_base_of CHEBI:32682 ! L-argininium(1+) relationship: is_enantiomer_of CHEBI:15816 ! D-arginine [Term] id: CHEBI:16468 name: maleylacetate alt_id: CHEBI:11607 alt_id: CHEBI:14561 alt_id: CHEBI:19671 def: "A 4-oxohex-2-enedioate that has formula C6H4O5." [] synonym: "(2Z)-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1-/fC6H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-HJUAYZLADH" RELATED InChIKey [ChEBI:] xref: ChEBI:C02222 "KEGG COMPOUND" is_a: CHEBI:12040 ! 4-oxohex-2-enedioate relationship: is_conjugate_base_of CHEBI:1184 ! maleylacetic acid [Term] id: CHEBI:16469 name: 17beta-estradiol alt_id: CHEBI:100311 alt_id: CHEBI:100383 alt_id: CHEBI:100420 alt_id: CHEBI:100871 alt_id: CHEBI:127626 alt_id: CHEBI:14219 alt_id: CHEBI:152508 alt_id: CHEBI:206423 alt_id: CHEBI:23963 alt_id: CHEBI:304840 alt_id: CHEBI:42475 alt_id: CHEBI:427938 alt_id: CHEBI:4864 def: "The 17beta-isomer of estradiol." [] synonym: "(17beta)-estra-1,3,5(10)-triene-3,17-diol" RELATED [ChemIDplus:] synonym: "17beta-estra-1,3,5(10)-triene-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "17beta-estradiol" EXACT [NIST Chemistry WebBook:] synonym: "17beta-oestradiol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "beta-Estradiol" RELATED [KEGG COMPOUND:] synonym: "C18H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-estradiol" RELATED [NIST Chemistry WebBook:] synonym: "estra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "ESTRADIOL" RELATED [PDBeChem:] synonym: "Estradiol" RELATED [KEGG COMPOUND:] synonym: "Estradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXZDWNPVJITMN-ZBRFXRBCBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1914275 "Beilstein Registry Number" xref: ChemIDplus:50-28-2 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: Gmelin:290805 "Gmelin Registry Number" xref: KEGG COMPOUND:50-28-2 "CAS Registry Number" xref: KEGG COMPOUND:C00951 "KEGG COMPOUND" xref: LIPID MAPS:LMST02010001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:50-28-2 "CAS Registry Number" xref: PDBeChem:EST "PDBeChem" is_a: CHEBI:23965 ! estradiol is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:50114 ! estrogen [Term] id: CHEBI:16470 name: glyceollin alt_id: CHEBI:14332 alt_id: CHEBI:24342 alt_id: CHEBI:5444 def: "An organic heteropentacyclic compound that has formula C20H18O5." [] synonym: "(-)-Glyceollin I" RELATED [KEGG COMPOUND:] synonym: "(6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c3C=CC(C)(C)Oc3ccc21" RELATED SMILES [ChEBI:] synonym: "C20H18O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glyceollin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIFYYPKWOQSCRI-AZUAARDMBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:57103-57-8 "CAS Registry Number" xref: KEGG COMPOUND:C01701 "KEGG COMPOUND" is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:16471 name: (dimethylsulfonio)acetate alt_id: CHEBI:14176 alt_id: CHEBI:23817 def: "A sulfonium betaine that has formula C4H8O2S." [] synonym: "(dimethylsulfonio)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2S" RELATED FORMULA [ChEBI:] synonym: "C[S+](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBDWGZCVUAZQS-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "sulfobetaine" RELATED [ChemIDplus:] xref: Beilstein:1905971 "Beilstein Registry Number" xref: ChemIDplus:4727-41-7 "CAS Registry Number" is_a: CHEBI:35282 ! sulfonium betaine relationship: is_conjugate_base_of CHEBI:4623 ! (carboxymethyl)(dimethyl)sulfonium [Term] id: CHEBI:16472 name: pentan-2-one alt_id: CHEBI:14748 alt_id: CHEBI:167840 alt_id: CHEBI:25886 alt_id: CHEBI:7978 def: "A pentanone that has formula C5H10O." [] synonym: "2-Pentanone" RELATED [KEGG COMPOUND:] synonym: "2-pentanone" RELATED [ChEBI:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XNLICIUVMPYHGG-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Methyl propyl ketone" RELATED [KEGG COMPOUND:] synonym: "pentan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentan-2-one" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:107-87-9 "CAS Registry Number" xref: KEGG COMPOUND:C01949 "KEGG COMPOUND" xref: LIPID MAPS:LMFA12000003 "LIPID MAPS instance" is_a: CHEBI:25892 ! pentanone is_a: CHEBI:51867 ! methyl ketone [Term] id: CHEBI:16473 name: cortisol 21-sulfate alt_id: CHEBI:14025 alt_id: CHEBI:23395 alt_id: CHEBI:3895 def: "A cortisol ester that has formula C21H30O8S." [] synonym: "(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate" RELATED [ChemIDplus:] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cortisol 21-sulfate" EXACT [KEGG COMPOUND:] synonym: "Cortisol-21-sulfate" RELATED [ChemIDplus:] synonym: "InChI=1/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOVLCJDINAUYJW-WBHPXGTNDP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1253-43-6 "CAS Registry Number" xref: KEGG COMPOUND:C02822 "KEGG COMPOUND" is_a: CHEBI:16158 ! steroid sulfate is_a: CHEBI:23396 ! cortisol ester [Term] id: CHEBI:16474 name: NADPH alt_id: CHEBI:13399 alt_id: CHEBI:13400 alt_id: CHEBI:175555 alt_id: CHEBI:21904 alt_id: CHEBI:44286 alt_id: CHEBI:7425 def: "A NAD(P)H that has formula C21H30N7O17P3." [] synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H30N7O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydronicotinamide-adenine dinucleotide phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,36,38H,22-23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ACFIXJIJDZMPPO-QBZGHSDPDB" RELATED InChIKey [ChEBI:] synonym: "NADPH" EXACT [KEGG COMPOUND:] synonym: "NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" RELATED [PDBeChem:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "reduced nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] synonym: "TPNH" RELATED [KEGG COMPOUND:] xref: Beilstein:77911 "Beilstein Registry Number" xref: ChemIDplus:53-57-6 "CAS Registry Number" xref: COMe:MOL000028 "COMe" xref: KEGG COMPOUND:C00005 "KEGG COMPOUND" xref: PDBeChem:NDP "PDBeChem" is_a: CHEBI:13392 ! NAD(P)H is_a: CHEBI:25523 ! NADP [Term] id: CHEBI:16475 name: 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine alt_id: CHEBI:11492 alt_id: CHEBI:1281 alt_id: CHEBI:19430 def: "A histidine derivative that has formula C11H19N4O4." [] synonym: "1-carboxy-3-(L-histidin-2-yl)-N-methylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [KEGG COMPOUND:] synonym: "2-[3-carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [ChEBI:] synonym: "C11H19N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1/fC11H19N4O4/h13-14,16,18H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBMOTEQVMANKGX-CJQUFIJBDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04692 "KEGG COMPOUND" is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:16477 name: decaprenol phosphate alt_id: CHEBI:14107 alt_id: CHEBI:23576 alt_id: CHEBI:4350 def: "A polyprenol phosphate that has formula C50H83O4P." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H83O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Decaprenol phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+/f/h51-52H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBEJBEIXLWRYBT-VDRZEEJFDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02970 "KEGG COMPOUND" is_a: CHEBI:16460 ! polyprenol phosphate [Term] id: CHEBI:16478 name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12446 alt_id: CHEBI:21590 alt_id: CHEBI:7177 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40N3O16" RELATED FORMULA [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04917 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:16479 name: streptomycin 6-phosphate alt_id: CHEBI:15121 alt_id: CHEBI:26786 alt_id: CHEBI:9286 def: "A streptomycin phosphate that has formula C21H40N7O15P." [] synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H40N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,36-37H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BWVNOTYEDMJNDA-GABRJHKGDS" RELATED InChIKey [ChEBI:] synonym: "Streptomycin 6-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01138 "KEGG COMPOUND" is_a: CHEBI:26787 ! streptomycin phosphate [Term] id: CHEBI:16480 name: nitrosyl alt_id: CHEBI:14657 alt_id: CHEBI:25546 alt_id: CHEBI:44452 alt_id: CHEBI:7583 def: "A reactive oxygen specy that has formula NO." [] synonym: "(.)NO" RELATED [ChEBI:] synonym: "(NO)(.)" RELATED [IUPAC:] synonym: "[N]=O" RELATED SMILES [ChEBI:] synonym: "[NO]" RELATED [MolBase:] synonym: "InChI=1/NO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MWUXSHHQAYIFBG-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "monoxido de nitrogeno" RELATED [ChEBI:] synonym: "monoxyde d'azote" RELATED [ChEBI:] synonym: "Nitric oxide" RELATED [KEGG COMPOUND:] synonym: "nitrogen monooxide" RELATED [IUPAC:] synonym: "nitrogen monoxide" RELATED [IUPAC:] synonym: "Nitrogen monoxide" RELATED [KEGG COMPOUND:] synonym: "nitrosyl" EXACT [IUPAC:] synonym: "NO" RELATED [KEGG COMPOUND:] synonym: "NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NO(.)" RELATED [IUPAC:] synonym: "oxido de nitrogeno(II)" RELATED [ChEBI:] synonym: "oxido nitrico" RELATED [ChEBI:] synonym: "oxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxoazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxyde azotique" RELATED [ChEBI:] synonym: "oxyde nitrique" RELATED [ChEBI:] synonym: "Stickstoff(II)-oxid" RELATED [ChEBI:] synonym: "Stickstoffmonoxid" RELATED [ChEBI:] xref: ChemIDplus:10102-43-9 "CAS Registry Number" xref: Gmelin:451 "Gmelin Registry Number" xref: KEGG COMPOUND:10102-43-9 "CAS Registry Number" xref: KEGG COMPOUND:C00533 "KEGG COMPOUND" xref: MolBase:943 "MolBase" xref: NIST Chemistry WebBook:10102-43-9 "CAS Registry Number" xref: PDBeChem:NO "PDBeChem" is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:35196 ! nitrogen oxide is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:16481 name: N-(hydroxymethyl)urea alt_id: CHEBI:12536 alt_id: CHEBI:21483 alt_id: CHEBI:7097 def: "An urea that has formula C2H6N2O2." [] synonym: "(hydroxymethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(hydroxymethyl)urea" RELATED [ChemIDplus:] synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)/f/h4H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGGLHLAESQEWCR-DMIPHJPLCC" RELATED InChIKey [ChEBI:] synonym: "methylol urea" RELATED [ChemIDplus:] synonym: "methylolurea" RELATED [ChemIDplus:] synonym: "mono(hydroxymethyl)urea" RELATED [ChemIDplus:] synonym: "monomethylolurea" RELATED [ChemIDplus:] synonym: "N-(Hydroxymethyl)urea" EXACT [KEGG COMPOUND:] synonym: "NC(=O)NCO" RELATED SMILES [ChEBI:] xref: Beilstein:1743129 "Beilstein Registry Number" xref: ChemIDplus:1000-82-4 "CAS Registry Number" xref: Gmelin:693876 "Gmelin Registry Number" xref: KEGG COMPOUND:C06384 "KEGG COMPOUND" is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:16482 name: naphthalene alt_id: CHEBI:116789 alt_id: CHEBI:14638 alt_id: CHEBI:25469 alt_id: CHEBI:44619 alt_id: CHEBI:7472 def: "An aromatic hydrocarbon comprising two fused benzene rings." [] synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFWIBTONFRDIAS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "naftaleno" RELATED [ChEBI:] synonym: "naftalina" RELATED [ChEBI:] synonym: "naphtalene" RELATED [ChEBI:] synonym: "naphtaline" RELATED [ChEBI:] synonym: "Naphthalen" RELATED [ChEBI:] synonym: "naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Naphthalene" EXACT [KEGG COMPOUND:] synonym: "NAPHTHALENE" EXACT [PDBeChem:] synonym: "Naphthalin" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1421310 "Beilstein Registry Number" xref: ChemIDplus:91-20-3 "CAS Registry Number" xref: Gmelin:3347 "Gmelin Registry Number" xref: KEGG COMPOUND:91-20-3 "CAS Registry Number" xref: KEGG COMPOUND:C00829 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-20-3 "CAS Registry Number" xref: PDBeChem:NPY "PDBeChem" xref: UM-BBD:c0333 "UM-BBD compID" is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35426 ! ortho-fused bicyclic arene [Term] id: CHEBI:16483 name: isonocardicin A alt_id: CHEBI:14470 alt_id: CHEBI:24904 alt_id: CHEBI:6033 def: "A nocardicin that has formula C23H24N4O9." [] synonym: "C23H24N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19?/m1/s1/f/h25,31,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTNZOGJNVIFEBA-YIRFAVBEDI" RELATED InChIKey [ChEBI:] synonym: "Isonocardicin A" EXACT [KEGG COMPOUND:] synonym: "N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN(C(C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-{4-[(1Z)-2-({(3S)-1-[carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00927 "KEGG COMPOUND" is_a: CHEBI:25572 ! nocardicin is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:16485 name: 18-hydroxycorticosterone alt_id: CHEBI:11343 alt_id: CHEBI:19177 alt_id: CHEBI:795 def: "A 18-hydroxy steroid that has formula C21H30O5." [] synonym: "11beta,18,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "18-Hydroxycorticosterone" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFSXHZZDNDGLQN-ZVIOFETBBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:561-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C01124 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030091 "LIPID MAPS instance" is_a: CHEBI:36855 ! 18-hydroxy steroid relationship: has_functional_parent CHEBI:16827 ! corticosterone [Term] id: CHEBI:16486 name: cyclopentanone alt_id: CHEBI:121507 alt_id: CHEBI:14058 alt_id: CHEBI:23496 alt_id: CHEBI:4023 def: "A member of the cyclopentanones that has formula C5H8O." [] synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclopentanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclopentanone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGTOWKSIORTVQH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "ketocyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "ketopentamethylene" RELATED [NIST Chemistry WebBook:] synonym: "O=C1CCCC1" RELATED SMILES [ChEBI:] xref: Beilstein:605573 "Beilstein Registry Number" xref: ChemIDplus:120-92-3 "CAS Registry Number" xref: Gmelin:82201 "Gmelin Registry Number" xref: KEGG COMPOUND:120-92-3 "CAS Registry Number" xref: KEGG COMPOUND:C00557 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-92-3 "CAS Registry Number" is_a: CHEBI:36140 ! cyclopentanones [Term] id: CHEBI:16487 name: benzyl cetraxate alt_id: CHEBI:13958 alt_id: CHEBI:23083 alt_id: CHEBI:3564 def: "A cetraxate that has formula C24H29NO4." [] synonym: "4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H29NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cetraxate benzyl ester" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-" RELATED InChI [ChEBI:] synonym: "InChIKey=LPWHBGUXJFSETQ-XUTJKUGGBJ" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2789690 "Beilstein Registry Number" xref: KEGG COMPOUND:C03256 "KEGG COMPOUND" is_a: CHEBI:23084 ! cetraxates is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:16488 name: meso-2,6-diaminopimelic acid alt_id: CHEBI:103234 alt_id: CHEBI:10598 alt_id: CHEBI:25204 def: "A 2,6-diaminopimelic acid that has formula C7H14N2O4." [] synonym: "(2R,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-RJVLUCLGDD" RELATED InChIKey [ChEBI:] synonym: "meso-2,6-Diaminopimelic acid" EXACT [KEGG COMPOUND:] synonym: "meso-diaminoheptanedioic acid" RELATED [ChEBI:] synonym: "N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8218693 "Beilstein Registry Number" xref: KEGG COMPOUND:C00680 "KEGG COMPOUND" is_a: CHEBI:23673 ! 2,6-diaminopimelic acid relationship: is_conjugate_acid_of CHEBI:30308 ! meso-2,6-diaminopimelate(2-) [Term] id: CHEBI:16489 name: lumazine alt_id: CHEBI:11444 alt_id: CHEBI:19358 alt_id: CHEBI:916 def: "A dihydroxypteridine that has formula C6H4N4O2." [] synonym: "1H,3H-pteridine-2,4-dione" RELATED [IUBMB:] synonym: "2,4-Dihydroxypteridine" RELATED [KEGG COMPOUND:] synonym: "C6H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UYEUUXMDVNYCAM-WYCIUFAECS" RELATED InChIKey [ChEBI:] synonym: "Lumazine" EXACT [KEGG COMPOUND:] synonym: "Oc1nc(O)c2nccnc2n1" RELATED SMILES [ChEBI:] synonym: "pteridine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:487-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C03212 "KEGG COMPOUND" is_a: CHEBI:23792 ! dihydroxypteridine [Term] id: CHEBI:16490 name: S-adenosyl-4-methylthio-2-oxobutanoate alt_id: CHEBI:12758 alt_id: CHEBI:22033 synonym: "4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate" RELATED [ChEBI:] synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:] synonym: "4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium" RELATED [IUPAC:] synonym: "C15H19N5O6S" RELATED FORMULA [ChEBI:] synonym: "C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1/f/h16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UOKVQQMBGVMXPU-SHMRDBCBDI" RELATED InChIKey [ChEBI:] xref: Beilstein:9665212 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16723 ! 4-methylthio-2-oxobutanoate relationship: is_conjugate_base_of CHEBI:8944 ! S-adenosyl-4-methylthio-2-oxobutanoic acid [Term] id: CHEBI:16491 name: D-galactosylglycosaminoglycan alt_id: CHEBI:12951 alt_id: CHEBI:20974 alt_id: CHEBI:4152 is_a: CHEBI:18085 ! glycosaminoglycan [Term] id: CHEBI:16492 name: nucleoside 3'-phosphate alt_id: CHEBI:14673 alt_id: CHEBI:25601 alt_id: CHEBI:25602 alt_id: CHEBI:25612 alt_id: CHEBI:7649 synonym: "nucleoside 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:29075 ! mononucleotide [Term] id: CHEBI:16493 name: 1-deoxy-D-xylulose 5-phosphate alt_id: CHEBI:11254 alt_id: CHEBI:622 def: "A xylulose phosphate that has formula C5H11O7P." [] synonym: "(2R,3S)-2,3-dihydroxy-4-oxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Deoxy-D-xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPADPZSRRUGHI-NDAFFYKJDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11437 "KEGG COMPOUND" is_a: CHEBI:27355 ! xylulose phosphate relationship: has_functional_parent CHEBI:17140 ! D-xylulose [Term] id: CHEBI:16494 name: lipoic acid alt_id: CHEBI:146958 alt_id: CHEBI:25058 alt_id: CHEBI:6492 def: "A dithiolane that has formula C8H14O2S2." [] synonym: "5-(1,2-dithiolan-3-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetate-replacing factor" RELATED [ChemIDplus:] synonym: "alpha-lipoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-lipoic acid" RELATED [ChEBI:] synonym: "alpha-Lipoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Liponsaeure" RELATED [ChemIDplus:] synonym: "Biletan" RELATED [ChemIDplus:] synonym: "C8H14O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-BGGKNDAXCL" RELATED InChIKey [ChEBI:] synonym: "Lipoic acid" EXACT [KEGG COMPOUND:] synonym: "OC(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "Thioctansaeure" RELATED [ChEBI:] synonym: "Thioctic acid" RELATED [KEGG COMPOUND:] synonym: "Thioctsaeure" RELATED [ChEBI:] xref: Beilstein:122410 "Beilstein Registry Number" xref: Beilstein:81853 "Beilstein Registry Number" xref: ChemIDplus:62-46-4 "CAS Registry Number" xref: Gmelin:720915 "Gmelin Registry Number" xref: KEGG COMPOUND:62-46-4 "CAS Registry Number" xref: KEGG COMPOUND:C00725 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-46-4 "CAS Registry Number" is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:39192 ! dithiolanes relationship: has_functional_parent CHEBI:28837 ! octanoic acid relationship: has_parent_hydride CHEBI:38226 ! 1,2-dithiolane relationship: is_conjugate_acid_of CHEBI:30313 ! lipoate [Term] id: CHEBI:16495 name: 4alpha-methyl-5alpha-cholest-7-en-3-one alt_id: CHEBI:12049 alt_id: CHEBI:1947 alt_id: CHEBI:20487 def: "A 3-oxo steroid that has formula C28H46O." [] synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methyl-5alpha-cholest-7-en-3-one" EXACT [KEGG COMPOUND:] synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT [ChEBI:] synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWKGVPXWOHLTSL-LIUJFMQABO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04453 "KEGG COMPOUND" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:16496 name: 5beta-cholestane-3alpha,7alpha,12alpha-triol alt_id: CHEBI:12179 alt_id: CHEBI:1697 alt_id: CHEBI:20221 alt_id: CHEBI:20667 def: "A 12alpha-hydroxy steroid that has formula C27H48O3." [] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxycoprostane" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-Trihydroxycoprostane" RELATED [KEGG COMPOUND:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT [ChEBI:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha-triol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIVQQZVHIVNQFH-XJZYBRFWBP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:547-96-6 "CAS Registry Number" xref: KEGG COMPOUND:C05454 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030035 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:16497 name: dGTP alt_id: CHEBI:10497 alt_id: CHEBI:14076 alt_id: CHEBI:19247 def: "A purine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H16N5O13P3." [] synonym: "2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyguanosine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-Deoxyguanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyguanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "dGTP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h14,18-19,21,23H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HAAZLUGHYHWQIW-IJDFLEDQDO" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:2564-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C00286 "KEGG COMPOUND" is_a: CHEBI:23625 ! deoxyguanosine phosphate is_a: CHEBI:37042 ! purine 2'-deoxyribonucleoside 5'-triphosphate [Term] id: CHEBI:165 name: (1S,4R)-fenchone def: "A fenchone that has formula C10H16O." [] synonym: "(1S,4R)-(-)-Fenchone" RELATED [KEGG COMPOUND:] synonym: "(1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "(1S,4R)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHXDLQBQYFFVNW-XCBNKYQSBF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4695-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C11387 "KEGG COMPOUND" is_a: CHEBI:4999 ! fenchone relationship: is_enantiomer_of CHEBI:36612 ! (1R,4S)-fenchone [Term] id: CHEBI:16500 name: 1-phosphatidyl-1D-myo-inositol 5-phosphate alt_id: CHEBI:11290 alt_id: CHEBI:676 synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate" EXACT [UniProt:] synonym: "1-Phosphatidyl-1D-myo-inositol 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "PtdIns-5-P" RELATED [JCBN:] synonym: "PtdIns5P" RELATED [JCBN:] xref: KEGG COMPOUND:C11557 "KEGG COMPOUND" is_a: CHEBI:37329 ! phosphatidylinositol 5-phosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: is_conjugate_acid_of CHEBI:57795 ! 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) [Term] id: CHEBI:16501 name: L-arabinonate alt_id: CHEBI:13074 alt_id: CHEBI:21228 alt_id: CHEBI:58656 alt_id: CHEBI:59448 alt_id: CHEBI:6179 def: "Conjugate base of L-arabinonic acid." [] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1/fC5H9O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-SXXBWHOFDE" RELATED InChIKey [ChEBI:] synonym: "L-arabinonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinonate" EXACT [KEGG COMPOUND:] synonym: "L-arabinonate" EXACT [UniProt:] xref: Beilstein:5512976 "Beilstein Registry Number" xref: KEGG COMPOUND:608-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C00545 "KEGG COMPOUND" is_a: CHEBI:22595 ! arabinonate relationship: is_conjugate_base_of CHEBI:33510 ! L-arabinonic acid relationship: is_enantiomer_of CHEBI:16157 ! D-arabinonate [Term] id: CHEBI:16503 name: selane alt_id: CHEBI:24638 alt_id: CHEBI:47675 alt_id: CHEBI:9089 def: "A selenium hydride that has formula H2Se." [] synonym: "[H][Se][H]" RELATED SMILES [ChEBI:] synonym: "[SeH2]" RELATED [IUPAC:] synonym: "dihydridoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Se" RELATED [IUPAC:] synonym: "H2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydrogen selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogen selenide" RELATED [KEGG COMPOUND:] synonym: "hydroselenic acid" RELATED [UM-BBD:] synonym: "InChI=1/H2Se/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SPVXKVOXSXTJOY-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "selane" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0745 "UM-BBD compID" xref: ChemIDplus:7783-07-5 "CAS Registry Number" xref: KEGG COMPOUND:C01528 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7783-07-5 "CAS Registry Number" is_a: CHEBI:36903 ! selenium hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:29317 ! selanide relationship: is_conjugate_base_of CHEBI:30485 ! selenonium [Term] id: CHEBI:16504 name: monodehydroascorbic acid alt_id: CHEBI:14614 alt_id: CHEBI:25385 alt_id: CHEBI:6981 def: "An organic radical that has formula C6H7O6." [] synonym: "[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[O]C1=C(O)C(=O)O[C@@H]1C(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHFJOBMTAJJOTB-JLAZNSOCBO" RELATED InChIKey [ChEBI:] synonym: "Monodehydroascorbate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01041 "KEGG COMPOUND" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:22652 ! ascorbic acid relationship: is_conjugate_acid_of CHEBI:59513 ! [(2R)-2-(1,2-dihydroxyethyl)-4-oxido-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl [Term] id: CHEBI:16505 name: dihydrostreptomycin 6-phosphate alt_id: CHEBI:14163 alt_id: CHEBI:23772 alt_id: CHEBI:4590 def: "A streptomycin phosphate that has formula C21H42N7O15P." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "Dihydrostreptomycin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,36-37H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DCRWHJGCOKPJBN-GABRJHKGDC" RELATED InChIKey [ChEBI:] synonym: "O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)" RELATED [ChEBI:] xref: KEGG COMPOUND:33014-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C01221 "KEGG COMPOUND" is_a: CHEBI:26787 ! streptomycin phosphate relationship: has_functional_parent CHEBI:38291 ! dihydrostreptomycin [Term] id: CHEBI:16507 name: 1D-myo-inositol 1,2,4,5,6-pentakisphosphate alt_id: CHEBI:11357 alt_id: CHEBI:12890 alt_id: CHEBI:19185 alt_id: CHEBI:4273 def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "1D-myo-inositol 1,2,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,2,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-VETKOMBRDB" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10136263 "Beilstein Registry Number" xref: Beilstein:7792694 "Beilstein Registry Number" xref: Beilstein:9534448 "Beilstein Registry Number" xref: KEGG COMPOUND:20298-95-7 "CAS Registry Number" xref: KEGG COMPOUND:C04563 "KEGG COMPOUND" is_a: CHEBI:25447 ! myo-inositol pentakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:16508 name: cis,cis-muconic acid alt_id: CHEBI:10451 alt_id: CHEBI:23260 alt_id: CHEBI:41387 def: "A muconic acid that has formula C6H6O4." [] synonym: "(2Z,4Z)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID" RELATED [PDBeChem:] synonym: "(Z,Z)-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis,cis-2,4-Hexadienedioic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-VDZLWMOADL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C=C\\C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722246 "Beilstein Registry Number" xref: ChemIDplus:1119-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C02480 "KEGG COMPOUND" xref: PDBeChem:CCU "PDBeChem" is_a: CHEBI:38407 ! muconic acid relationship: is_conjugate_acid_of CHEBI:36501 ! (2Z,4Z)-5-carboxypenta-2,4-dienoate [Term] id: CHEBI:16509 name: 1,4-benzoquinone alt_id: CHEBI:103765 alt_id: CHEBI:12837 alt_id: CHEBI:15009 alt_id: CHEBI:18927 alt_id: CHEBI:49820 alt_id: CHEBI:8730 def: "Aromatic compound comprising benzene core carrying two ketone substituents para to each other." [] synonym: "1,4-Benzochinon" RELATED [ChEBI:] synonym: "1,4-benzoquinone" EXACT [NIST Chemistry WebBook:] synonym: "2,5-Cyclohexadiene-1,4-dione" RELATED [KEGG COMPOUND:] synonym: "benzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "benzoquinone" RELATED [ChemIDplus:] synonym: "C6H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZQWKYJCGOJGHM-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "O=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "p-Benzoquinone" RELATED [KEGG COMPOUND:] synonym: "p-Chinon" RELATED [NIST Chemistry WebBook:] synonym: "Quinone" RELATED [KEGG COMPOUND:] xref: Beilstein:773967 "Beilstein Registry Number" xref: ChemIDplus:106-51-4 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:1395635 "PubMed citation" xref: Gmelin:2741 "Gmelin Registry Number" xref: KEGG COMPOUND:106-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C00472 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-51-4 "CAS Registry Number" xref: PDBeChem:PLQ "PDBeChem" xref: UM-BBD:c0261 "UM-BBD compID" is_a: CHEBI:39439 ! benzoquinone [Term] id: CHEBI:16510 name: 3-hydroxypropionate alt_id: CHEBI:11836 alt_id: CHEBI:20079 def: "A hydroxy monocarboxylic acid anion that has formula C3H5O3." [] synonym: "3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropionate" EXACT [KEGG COMPOUND:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1/fC3H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALRHLSYJTWAHJZ-HXXTUCMACQ" RELATED InChIKey [ChEBI:] synonym: "OCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3903725 "Beilstein Registry Number" xref: ChEBI:C01013 "KEGG COMPOUND" xref: Gmelin:324424 "Gmelin Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:33404 ! 3-hydroxypropionic acid [Term] id: CHEBI:16511 name: N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:12570 alt_id: CHEBI:21536 alt_id: CHEBI:7137 is_a: CHEBI:21635 ! N-acyl-D-glucosamine 1-phosphate is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:16512 name: (S)-N-methylcanadine alt_id: CHEBI:12414 alt_id: CHEBI:15869 alt_id: CHEBI:18767 alt_id: CHEBI:429 synonym: "(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-N-methylcanadine" EXACT [ChEBI:] synonym: "(S)-N-Methylcanadine" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "C21H24NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPABSWBNWMXCHM-LBOXEOMUBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4160644 "Beilstein Registry Number" xref: KEGG COMPOUND:C02915 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16592 ! (S)-canadine [Term] id: CHEBI:16513 name: hydroxymalonic acid alt_id: CHEBI:1163 alt_id: CHEBI:19646 alt_id: CHEBI:26851 alt_id: CHEBI:5808 def: "A dicarboxylic acid that has formula C3H4O5." [] synonym: "2-Hydroxymalonic acid" RELATED [KEGG COMPOUND:] synonym: "2-hydroxypropanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Tartronic acid" RELATED [KEGG COMPOUND:] synonym: "C3H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxymalonic acid" EXACT [KEGG COMPOUND:] synonym: "hydroxypropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBFUDYVXSDBQM-AOTPWWKUCB" RELATED InChIKey [ChEBI:] synonym: "OC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Tartronic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:1209791 "Beilstein Registry Number" xref: ChemIDplus:80-69-3 "CAS Registry Number" xref: Gmelin:82430 "Gmelin Registry Number" xref: KEGG COMPOUND:80-69-3 "CAS Registry Number" xref: KEGG COMPOUND:C02287 "KEGG COMPOUND" xref: KEGG COMPOUND:C02500 "KEGG COMPOUND" xref: NIST Chemistry WebBook:80-69-3 "CAS Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:30794 ! malonic acid relationship: is_conjugate_acid_of CHEBI:30844 ! hydroxymalonate(1-) [Term] id: CHEBI:16514 name: 4',5,7-trihydroxy-3'-methoxyflavone alt_id: CHEBI:12083 alt_id: CHEBI:2006 alt_id: CHEBI:20519 alt_id: CHEBI:459735 def: "A monomethoxyflavone that has formula C16H12O6." [] synonym: "3'-Methoxyapigenin" RELATED [ChemIDplus:] synonym: "3'-O-Methylluteolin" RELATED [KEGG COMPOUND:] synonym: "5,7,4'-Trihydroxy-3'-methoxyflavone" RELATED [KEGG COMPOUND:] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone" RELATED [ChEBI:] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chryseriol" RELATED [ChemIDplus:] synonym: "Chrysoeriol" RELATED [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCZVLDHREVKTSH-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Luteolin 3'-methyl ether" RELATED [ChemIDplus:] xref: Beilstein:295004 "Beilstein Registry Number" xref: ChemIDplus:491-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C04293 "KEGG COMPOUND" is_a: CHEBI:25401 ! monomethoxyflavone is_a: CHEBI:27116 ! trihydroxyflavone relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:16515 name: 3-ADP-glyceric acid alt_id: CHEBI:11733 alt_id: CHEBI:1434 alt_id: CHEBI:19937 def: "A nucleotide-aldonic acid that has formula C13H19N5O13P2." [] synonym: "3-(ADP)-glycerate" RELATED [KEGG COMPOUND:] synonym: "3-ADP-glyceric acid" EXACT [UniProt:] synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19N5O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1/f/h22,24,26H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=APVQTUURIRQYIT-UJGCRPSSDT" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02509 "KEGG COMPOUND" is_a: CHEBI:24346 ! glyceric acid phosphate is_a: CHEBI:37398 ! nucleotide-aldonic acid [Term] id: CHEBI:16516 name: 2'-deoxyribonucleoside triphosphate alt_id: CHEBI:11397 alt_id: CHEBI:19258 alt_id: CHEBI:839 synonym: "2'-Deoxyribonucleoside triphosphate" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyribonucleoside triphosphate" EXACT [UniProt:] synonym: "2'-deoxyribonucleoside triphosphates" RELATED [ChEBI:] synonym: "C5H12O12P3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04283 "KEGG COMPOUND" is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:16517 name: cyclotriphosphoric acid alt_id: CHEBI:15260 alt_id: CHEBI:29204 alt_id: CHEBI:9726 def: "A cyclic phosphorus acid anhydride that has formula H3O9P3." [] synonym: "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-trihydroxido-2,4,6-trioxido-1,3,5-trioxy-2,4,6-triphosphy-[6]cycle" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclo-triphosphoric acid" RELATED [IUPAC:] synonym: "H3O9P3" RELATED FORMULA [ChEBI:] synonym: "H3P3O9" RELATED [IUPAC:] synonym: "InChI=1/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/f/h1,3,5H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZSFNUJOCKMOGB-FJKVYDRBCA" RELATED InChIKey [ChEBI:] synonym: "OP1(=O)OP(O)(=O)OP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "tri-mu-oxido-tris(hydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimetaphosphate" RELATED [KEGG COMPOUND:] synonym: "trimetaphosphoric acid" RELATED [ChemIDplus:] xref: ChemIDplus:13566-25-1 "CAS Registry Number" xref: KEGG COMPOUND:C02466 "KEGG COMPOUND" is_a: CHEBI:33457 ! phosphorus oxoacid is_a: CHEBI:33596 ! inorganic heterocyclic compound is_a: CHEBI:37798 ! cyclic phosphorus acid anhydride [Term] id: CHEBI:16518 name: ferrocytochrome b5 alt_id: CHEBI:14251 alt_id: CHEBI:5037 synonym: "Ferrocytochrome b5" EXACT [KEGG COMPOUND:] is_a: CHEBI:38553 ! cytochrome b5 is_a: CHEBI:5034 ! ferrocytochrome b [Term] id: CHEBI:16521 name: lanosterol alt_id: CHEBI:14500 alt_id: CHEBI:25011 alt_id: CHEBI:43584 alt_id: CHEBI:476200 alt_id: CHEBI:6374 def: "A tetracyclic triterpenoid that has formula C30H50O." [] synonym: "(3beta)-lanosta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAHGCLMLTWQZNJ-BQNIITSRBP" RELATED InChIKey [ChEBI:] synonym: "lanosta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "LANOSTEROL" EXACT [PDBeChem:] synonym: "Lanosterol" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2226449 "Beilstein Registry Number" xref: ChemIDplus:79-63-0 "CAS Registry Number" xref: KEGG COMPOUND:79-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C01724 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010017 "LIPID MAPS instance" xref: PDBeChem:LAN "PDBeChem" is_a: CHEBI:26893 ! tetracyclic triterpenoid is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20265 ! lanostane [Term] id: CHEBI:16522 name: trans-zeatin alt_id: CHEBI:10107 alt_id: CHEBI:12882 alt_id: CHEBI:27359 alt_id: CHEBI:598064 alt_id: CHEBI:614615 def: "A zeatin that has formula C10H13N5O." [] synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol" RELATED [ChemIDplus:] synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" RELATED [IUBMB:] synonym: "(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" RELATED [KEGG COMPOUND:] synonym: "(E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol" RELATED [ChemIDplus:] synonym: "(E)-zeatin" RELATED [ChemIDplus:] synonym: "C10H13N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZKQTCBAMSWPJD-IQJMLFGSDN" RELATED InChIKey [ChEBI:] synonym: "N6-(4-Hydroxyisopentenyl)adenine" RELATED [KEGG COMPOUND:] synonym: "Zeatin" RELATED [KEGG COMPOUND:] xref: Beilstein:616241 "Beilstein Registry Number" xref: ChemIDplus:1637-39-4 "CAS Registry Number" xref: KEGG COMPOUND:32771-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C00371 "KEGG COMPOUND" is_a: CHEBI:15333 ! zeatin [Term] id: CHEBI:16523 name: D-serine alt_id: CHEBI:13019 alt_id: CHEBI:143888 alt_id: CHEBI:21090 alt_id: CHEBI:42262 alt_id: CHEBI:4245 def: "A serine that has formula C3H7NO3." [] synonym: "(2R)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-amino-3-hydroxypropanoic acid" RELATED [ChEBI:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Serin" RELATED [ChEBI:] synonym: "D-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-SERINE" EXACT [PDBeChem:] synonym: "D-Serine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-QKGSACKDDH" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CO)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1721403 "Beilstein Registry Number" xref: Gmelin:1041392 "Gmelin Registry Number" xref: KEGG COMPOUND:312-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C00740 "KEGG COMPOUND" xref: NIST Chemistry WebBook:312-84-5 "CAS Registry Number" xref: PDBeChem:DSN "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:17822 ! serine relationship: is_conjugate_acid_of CHEBI:32840 ! D-serinate relationship: is_conjugate_base_of CHEBI:32841 ! D-serinium relationship: is_enantiomer_of CHEBI:17115 ! L-serine relationship: is_tautomer_of CHEBI:35247 ! D-serine zwitterion [Term] id: CHEBI:16524 name: testosterone acetate alt_id: CHEBI:15215 alt_id: CHEBI:26884 alt_id: CHEBI:607918 alt_id: CHEBI:9462 def: "A sterol ester that has formula C21H30O3." [] synonym: "17beta-acetoxy-4-androsten-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17beta-acetoxy-Delta(4)-androstan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17beta-hydroxyandrost-4-en-3-one acetate" RELATED [NIST Chemistry WebBook:] synonym: "3-oxoandrost-4-en-17beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJPZSBANTAQNFN-PXQJOHHUBX" RELATED InChIKey [ChEBI:] synonym: "testosterone 17-acetate" RELATED [ChemIDplus:] synonym: "Testosterone acetate" EXACT [KEGG COMPOUND:] xref: Beilstein:2062555 "Beilstein Registry Number" xref: ChemIDplus:1045-69-8 "CAS Registry Number" xref: Gmelin:969611 "Gmelin Registry Number" xref: KEGG COMPOUND:1045-69-8 "CAS Registry Number" xref: KEGG COMPOUND:C03027 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020057 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1045-69-8 "CAS Registry Number" is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:17347 ! testosterone [Term] id: CHEBI:16525 name: taurochenodeoxycholic acid alt_id: CHEBI:13961 alt_id: CHEBI:23096 alt_id: CHEBI:3590 alt_id: CHEBI:415942 alt_id: CHEBI:46136 def: "A bile acid taurine conjugate that has formula C26H45NO6S." [] synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H45NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chenodeoxycholoyltaurine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTRKEVKTKCXOH-UAISNXGADK" RELATED InChIKey [ChEBI:] synonym: "taurine chenodeoxycholate" RELATED [ChemIDplus:] synonym: "taurochenodeoxycholate" RELATED [ChemIDplus:] synonym: "taurochenodeoxycholic acid" EXACT [ChemIDplus:] synonym: "taurochenodeoxycholic acid" EXACT [UniProt:] xref: Beilstein:3228311 "Beilstein Registry Number" xref: ChemIDplus:516-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C05465 "KEGG COMPOUND" xref: LIPID MAPS:LMST05040005 "LIPID MAPS instance" is_a: CHEBI:23219 ! bile acid taurine conjugate relationship: has_functional_parent CHEBI:16755 ! chenodeoxycholic acid relationship: is_conjugate_acid_of CHEBI:9407 ! taurochenodeoxycholate [Term] id: CHEBI:16526 name: carbon dioxide alt_id: CHEBI:13282 alt_id: CHEBI:13283 alt_id: CHEBI:13284 alt_id: CHEBI:13285 alt_id: CHEBI:23011 alt_id: CHEBI:3283 alt_id: CHEBI:48829 def: "A carbon oxide that has formula CO2." [] synonym: "[CO2]" RELATED [MolBase:] synonym: "carbon dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBON DIOXIDE" EXACT [PDBeChem:] synonym: "Carbon dioxide" EXACT [KEGG COMPOUND:] synonym: "carbonic anhydride" RELATED [UM-BBD:] synonym: "CO(2)" RELATED [UniProt:] synonym: "CO2" RELATED [KEGG COMPOUND:] synonym: "CO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dioxidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CURLTUGMZLYLDI-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "O=C=O" RELATED SMILES [ChEBI:] xref: Beilstein:1900390 "Beilstein Registry Number" xref: ChemIDplus:124-38-9 "CAS Registry Number" xref: Gmelin:989 "Gmelin Registry Number" xref: KEGG COMPOUND:124-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C00011 "KEGG COMPOUND" xref: MolBase:752 "MolBase" xref: NIST Chemistry WebBook:124-38-9 "CAS Registry Number" xref: PDBeChem:CO2 "PDBeChem" xref: UM-BBD:c0131 "UM-BBD compID" is_a: CHEBI:23014 ! carbon oxide [Term] id: CHEBI:16528 name: 2''-nucleotidylgentamycin alt_id: CHEBI:11391 alt_id: CHEBI:19210 alt_id: CHEBI:819 synonym: "2''-nucleotidylgentamicin" RELATED [UniProt:] synonym: "2''-Nucleotidylgentamicin" RELATED [KEGG COMPOUND:] synonym: "2''-nucleotidylgentamycins" RELATED [ChEBI:] xref: KEGG COMPOUND:C03565 "KEGG COMPOUND" is_a: CHEBI:17833 ! gentamycin is_a: CHEBI:36974 ! aminoglycoside phosphate [Term] id: CHEBI:16530 name: 3-methyl-2-oxobutanoic acid alt_id: CHEBI:1584 alt_id: CHEBI:20115 alt_id: CHEBI:389013 alt_id: CHEBI:43714 def: "A 2-oxo monocarboxylic acid that has formula C5H8O3." [] synonym: "2-Keto-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "2-Ketovaline" RELATED [KEGG COMPOUND:] synonym: "3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "3-METHYL-2-OXOBUTANOIC ACID" EXACT [PDBeChem:] synonym: "3-Methyl-2-oxobutyric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Ketovaline" RELATED [KEGG COMPOUND:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHKABHOOEWYVLI-QDQILVOLCQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00141 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020274 "LIPID MAPS instance" xref: PDBeChem:KIV "PDBeChem" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:11851 ! 3-methyl-2-oxobutanoate [Term] id: CHEBI:16531 name: Renilla luciferin alt_id: CHEBI:12732 alt_id: CHEBI:22006 alt_id: CHEBI:8804 def: "An imidazopyrazine that has formula C26H21N3O2." [] synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAEGGIFPLJZUOZ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1" RELATED SMILES [ChEBI:] synonym: "Renilla luciferin" EXACT [KEGG COMPOUND:] synonym: "renillluciferin" RELATED [ChEBI:] xref: Beilstein:768360 "Beilstein Registry Number" xref: KEGG COMPOUND:C00982 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols is_a: CHEBI:37847 ! imidazopyrazine relationship: has_parent_hydride CHEBI:37846 ! imidazo[1,2-a]pyrazine relationship: has_role CHEBI:25078 ! luciferin [Term] id: CHEBI:16532 name: N-benzyloxycarbonylglycine alt_id: CHEBI:12493 alt_id: CHEBI:21683 alt_id: CHEBI:266009 alt_id: CHEBI:7253 def: "A glycine derivative that has formula C10H11NO4." [] synonym: "(Cbz)gly" RELATED [ChemIDplus:] synonym: "Benzyloxycarbonylglycine" RELATED [ChemIDplus:] synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbobenzoxyglycine" RELATED [ChemIDplus:] synonym: "Carbobenzoxyl glycine" RELATED [ChemIDplus:] synonym: "Carbobenzyloxyglycine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJUMAFVKTCBCJK-WYCIUFAECW" RELATED InChIKey [ChEBI:] synonym: "N-(benzyloxycarbonyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzyloxycarbonylglycine" EXACT [KEGG COMPOUND:] synonym: "N-Carbobenzoxyglycine" RELATED [ChemIDplus:] synonym: "N-Carbobenzyloxyglycine" RELATED [ChemIDplus:] synonym: "N-Carboxyglycine N-benzyl ester" RELATED [ChemIDplus:] synonym: "N-CBZ-glycine" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Z-Gly" RELATED [ChemIDplus:] xref: ChemIDplus:1138-80-3 "CAS Registry Number" xref: KEGG COMPOUND:1138-80-3 "CAS Registry Number" xref: KEGG COMPOUND:C03710 "KEGG COMPOUND" is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:16533 name: L-tryptophanamide alt_id: CHEBI:13180 alt_id: CHEBI:21408 alt_id: CHEBI:43813 alt_id: CHEBI:481679 alt_id: CHEBI:6311 def: "A tryptophan derivative that has formula C11H13N3O." [] synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Amino-1H-indole-3-propionamide" RELATED [ChemIDplus:] synonym: "C11H13N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLSKPBDKNIXMBS-AAKJPDTJDV" RELATED InChIKey [ChEBI:] synonym: "L-tryptophan amide" RELATED [ChEBI:] synonym: "L-Tryptophanamide" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:20696-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C00977 "KEGG COMPOUND" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:16534 name: D-galactonic acid alt_id: CHEBI:4132 def: "A galactonic acid compound having D-configuration." [] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactonic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-DYZOZTFADJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:576-36-3 "CAS Registry Number" xref: KEGG COMPOUND:C00880 "KEGG COMPOUND" is_a: CHEBI:24149 ! galactonic acid relationship: is_conjugate_acid_of CHEBI:12931 ! D-galactonate relationship: is_enantiomer_of CHEBI:37425 ! L-galactonic acid [Term] id: CHEBI:16535 name: piperazine-2,5-dione alt_id: CHEBI:11455 alt_id: CHEBI:19386 alt_id: CHEBI:305710 alt_id: CHEBI:939 def: "A piperazinone that has formula C4H6N2O2." [] synonym: "2,5-Diazacyclohexane-1,4-dione" RELATED [KEGG COMPOUND:] synonym: "2,5-Dioxopiperazine" RELATED [KEGG COMPOUND:] synonym: "2,5-Piperazinedione" RELATED [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diketopiperazine" RELATED [KEGG COMPOUND:] synonym: "Glycine anhydride" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BXRNXXXXHLBUKK-JYEHRPOACU" RELATED InChIKey [ChEBI:] synonym: "O=C1CNC(=O)CN1" RELATED SMILES [ChEBI:] synonym: "piperazine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:112112 "Beilstein Registry Number" xref: ChemIDplus:106-57-0 "CAS Registry Number" xref: Gmelin:217756 "Gmelin Registry Number" xref: KEGG COMPOUND:106-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C02777 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-57-0 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:46846 ! piperazinone [Term] id: CHEBI:16536 name: orcinol alt_id: CHEBI:14697 alt_id: CHEBI:25694 alt_id: CHEBI:278204 alt_id: CHEBI:7780 def: "A 5-alkylresorcinol that has formula C7H8O2." [] synonym: "3,5-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "3,5-dihydroxytoluene" RELATED [ChEBI:] synonym: "3,5-Toluenediol" RELATED [KEGG COMPOUND:] synonym: "3,5-toluenediol" RELATED [ChEBI:] synonym: "5-Methyl-1,3-benzenediol" RELATED [KEGG COMPOUND:] synonym: "5-methyl-1,3-benzenediol" RELATED [ChEBI:] synonym: "5-methylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methylresorcinol" RELATED [KEGG COMPOUND:] synonym: "5-methylresorcinol" RELATED [ChEBI:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OIPPWFOQEKKFEE-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Orcinol" EXACT [KEGG COMPOUND:] xref: ChEBI:c0155 "UM-BBD compID" xref: KEGG COMPOUND:504-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C00727 "KEGG COMPOUND" is_a: CHEBI:52679 ! 5-alkylresorcinol [Term] id: CHEBI:16537 name: galactarate(2-) alt_id: CHEBI:12929 alt_id: CHEBI:14285 alt_id: CHEBI:20944 alt_id: CHEBI:24135 def: "A galactaric acid anion that has formula C6H8O8." [] synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-LIQMFTQLDD" RELATED InChIKey [ChEBI:] synonym: "meso-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3909240 "Beilstein Registry Number" xref: Gmelin:1065131 "Gmelin Registry Number" is_a: CHEBI:28965 ! dicarboxylate is_a: CHEBI:48871 ! galactaric acid anion relationship: is_conjugate_base_of CHEBI:35390 ! galactarate(1-) [Term] id: CHEBI:16540 name: pyridin-2-ol alt_id: CHEBI:11601 alt_id: CHEBI:1172 alt_id: CHEBI:127682 alt_id: CHEBI:19658 def: "A monohydroxypyridine that has formula C5H5NO." [] synonym: "2-Hydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "2-pyridinol" RELATED [ChEBI:] synonym: "2-Pyridinol" RELATED [KEGG COMPOUND:] synonym: "2-pyridone" RELATED [ChEBI:] synonym: "2-Pyridone" RELATED [KEGG COMPOUND:] synonym: "C5H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBQKCCHYAOITMY-QDQILVOLCC" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccn1" RELATED SMILES [ChEBI:] synonym: "pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:142-08-5 "CAS Registry Number" xref: KEGG COMPOUND:C02502 "KEGG COMPOUND" is_a: CHEBI:38182 ! monohydroxypyridine [Term] id: CHEBI:16541 name: protein polypeptide chain alt_id: CHEBI:8526 def: "A naturally occurring polypeptide synthesized at the ribosome." [] synonym: "polypeptide chain" RELATED [ChEBI:] synonym: "Protein" RELATED [KEGG COMPOUND:] synonym: "protein polypeptide chains" RELATED [ChEBI:] xref: KEGG COMPOUND:C00017 "KEGG COMPOUND" is_a: CHEBI:15841 ! polypeptide relationship: has_part CHEBI:33700 ! canonical amino-acid residue [Term] id: CHEBI:16542 name: L-serine phosphoethanolamine alt_id: CHEBI:13169 alt_id: CHEBI:21391 alt_id: CHEBI:6303 def: "A serine phosphoethanolamine that has formula C5H13N2O6P." [] synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQDJGEHQDNVPGU-ZEACDCQADT" RELATED InChIKey [ChEBI:] synonym: "L-serine 3-(2-aminoethyl hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Serine-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-serine" RELATED [IUPAC:] synonym: "Serine phosphoethanolamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03872 "KEGG COMPOUND" is_a: CHEBI:15916 ! serine phosphoethanolamine [Term] id: CHEBI:16543 name: N(2)-acetyl-L-ornithine alt_id: CHEBI:12634 alt_id: CHEBI:21814 alt_id: CHEBI:7368 def: "A N2-acyl-L-ornithine that has formula C7H14N2O3." [] synonym: "(2S)-2-acetamido-5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRLGPAXAGHMNOL-RXFMGVAGDY" RELATED InChIKey [ChEBI:] synonym: "N(2)-acetyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylornithine" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-L-ornithine" RELATED [KEGG COMPOUND:] xref: Beilstein:1725555 "Beilstein Registry Number" xref: KEGG COMPOUND:C00437 "KEGG COMPOUND" is_a: CHEBI:21815 ! N2-acyl-L-ornithine [Term] id: CHEBI:16544 name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate alt_id: CHEBI:13471 alt_id: CHEBI:22113 alt_id: CHEBI:9821 def: "A nucleotide-sugar sulfate that has formula C17H27N3O23P2S2." [] synonym: "C17H27N3O23P2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1/f/h18-19,27,29,31,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=LPADIYKTUSHKJJ-FKJIRNGXDA" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" EXACT [UniProt:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04589 "KEGG COMPOUND" is_a: CHEBI:37861 ! nucleotide-sugar sulfate relationship: has_functional_parent CHEBI:16650 ! UDP-N-acetyl-D-galactosamine [Term] id: CHEBI:16545 name: 5-valerolactone alt_id: CHEBI:12166 alt_id: CHEBI:20632 alt_id: CHEBI:2127 alt_id: CHEBI:589849 def: "A delta-lactone that has formula C5H8O2." [] synonym: "5-Valerolactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "delta-Valerolactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OZJPLYNZGCXSJM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCCO1" RELATED SMILES [ChEBI:] synonym: "tetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:542-28-9 "CAS Registry Number" xref: KEGG COMPOUND:542-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C02240 "KEGG COMPOUND" is_a: CHEBI:18946 ! delta-lactone [Term] id: CHEBI:16546 name: 1-O-sinapoyl-beta-D-glucose alt_id: CHEBI:11218 alt_id: CHEBI:11219 alt_id: CHEBI:18986 alt_id: CHEBI:45550 alt_id: CHEBI:657 alt_id: CHEBI:658 def: "A glucosyl hydroxycinnamic acid that has formula C17H22O10." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE" RELATED [PDBeChem:] synonym: "1-O-Sinapoyl beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "1-O-Sinapoyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C17H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRKBRPFTFKKHEF-DGDBGZAXBB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01175 "KEGG COMPOUND" xref: KEGG COMPOUND:C03915 "KEGG COMPOUND" xref: PDBeChem:SGS "PDBeChem" is_a: CHEBI:24282 ! glucosyl hydroxycinnamic acid relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:16547 name: coniferyl aldehyde alt_id: CHEBI:14018 alt_id: CHEBI:23372 alt_id: CHEBI:3859 alt_id: CHEBI:491921 def: "An enal that has formula C10H10O3." [] synonym: "3-(4-hydroxy-3-methoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxycinnamaldehyde" RELATED [ChEBI:] synonym: "4-Hydroxy-3-methoxycinnamaldehyde" RELATED [KEGG COMPOUND:] synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "Coniferaldehyde" RELATED [KEGG COMPOUND:] synonym: "Coniferyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "Ferulaldehyde" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=DKZBBWMURDFHNE-NSCUHMNNBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:458-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C02666 "KEGG COMPOUND" is_a: CHEBI:51688 ! enal [Term] id: CHEBI:16548 name: chlordecone alt_id: CHEBI:13968 alt_id: CHEBI:23110 alt_id: CHEBI:3609 alt_id: CHEBI:553491 def: "An organochlorine insecticide that has formula C10Cl10O." [] synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [IUPAC:] synonym: "C10Cl10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlordecone" EXACT [KEGG COMPOUND:] synonym: "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one" RELATED [ChemIDplus:] synonym: "GC 1189" RELATED [ChemIDplus:] synonym: "InChI=1/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20" RELATED InChI [ChEBI:] synonym: "InChIKey=LHHGDZSESBACKH-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Kepone" RELATED [KEGG COMPOUND:] synonym: "perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [ChemIDplus:] xref: Beilstein:1894593 "Beilstein Registry Number" xref: ChemIDplus:143-50-0 "CAS Registry Number" xref: KEGG COMPOUND:143-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C01792 "KEGG COMPOUND" xref: NIST Chemistry WebBook:143-50-0 "CAS Registry Number" xref: Patent:US2616825 "Patent" xref: Patent:US2616928 "Patent" is_a: CHEBI:25705 ! organochlorine insecticide [Term] id: CHEBI:16549 name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose alt_id: CHEBI:13448 alt_id: CHEBI:22092 alt_id: CHEBI:9804 def: "A UDP-amino sugar that has formula C17H28N4O15P2." [] synonym: "C17H28N4O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1/f/h19-20,28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUUMLYWEEZBCQR-DHNBJOCVDR" RELATED InChIKey [ChEBI:] synonym: "UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04630 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:22102 ! UDP-D-glucosamine [Term] id: CHEBI:16550 name: xanthommatin alt_id: CHEBI:10064 alt_id: CHEBI:15321 alt_id: CHEBI:27322 def: "A member of the xanthommatins that has formula C20H13N3O8." [] synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H13N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/f/h25,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=QLAHWTNCEYYDRR-WDHVMHCGCS" RELATED InChIKey [ChEBI:] synonym: "NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Xanthommatin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:521-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C01969 "KEGG COMPOUND" is_a: CHEBI:27323 ! xanthommatins [Term] id: CHEBI:16551 name: alpha,alpha-trehalose alt_id: CHEBI:10202 alt_id: CHEBI:12281 alt_id: CHEBI:12284 alt_id: CHEBI:12287 alt_id: CHEBI:15251 alt_id: CHEBI:22365 alt_id: CHEBI:46211 def: "A trehalose that has formula C12H22O11." [] synonym: "alpha,alpha'-Trehalose" RELATED [KEGG COMPOUND:] synonym: "alpha,alpha-Trehalose" EXACT [KEGG COMPOUND:] synonym: "alpha-D-Glcp-(1<->1)-alpha-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl-alpha-D-glucopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-Trehalose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-trehalose" RELATED [NIST Chemistry WebBook:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(+)-trehalose" RELATED [NIST Chemistry WebBook:] synonym: "ergot sugar" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTRYLNUVZCQOY-LIZSDCNHBN" RELATED InChIKey [ChEBI:] synonym: "mycose" RELATED [NIST Chemistry WebBook:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Trehalose" RELATED [KEGG COMPOUND:] synonym: "TREHALOSE" RELATED [PDBeChem:] xref: Beilstein:1292766 "Beilstein Registry Number" xref: ChemIDplus:99-20-7 "CAS Registry Number" xref: Gmelin:2145829 "Gmelin Registry Number" xref: KEGG COMPOUND:99-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C01083 "KEGG COMPOUND" xref: NIST Chemistry WebBook:99-20-7 "CAS Registry Number" xref: PDBeChem:TRE "PDBeChem" is_a: CHEBI:27082 ! trehalose [Term] id: CHEBI:16552 name: N-formyl-L-methionine alt_id: CHEBI:12506 alt_id: CHEBI:21714 alt_id: CHEBI:5153 alt_id: CHEBI:7279 def: "A methionine derivative that has formula C6H11NO3S." [] synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoic acid" RELATED [ChEBI:] synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@@H](CCSC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formyl-methionine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYUSHNKNPOHWEZ-VFDKKNNSDA" RELATED InChIKey [ChEBI:] synonym: "N-formyl-L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyl-L-methionine" EXACT [KEGG COMPOUND:] synonym: "N-formylmethionine" RELATED [ChemIDplus:] xref: Beilstein:1725218 "Beilstein Registry Number" xref: ChemIDplus:4289-98-9 "CAS Registry Number" xref: KEGG COMPOUND:4289-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C03145 "KEGG COMPOUND" is_a: CHEBI:25230 ! methionine derivative [Term] id: CHEBI:16553 name: UDP-4-dehydro-6-deoxy-D-glucose alt_id: CHEBI:13451 alt_id: CHEBI:22097 alt_id: CHEBI:9809 synonym: "C15H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1/f/h16,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDWGQQADOIMFOI-WKWUNUGEDN" RELATED InChIKey [ChEBI:] synonym: "UDP-4-dehydro-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "UDP-4-keto-6-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "UDP-4-oxo-6-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose ) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04089 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18066 ! UDP-D-glucose [Term] id: CHEBI:16554 name: sym-homospermidine alt_id: CHEBI:10651 alt_id: CHEBI:12850 alt_id: CHEBI:151280 alt_id: CHEBI:26840 def: "A triamine that has formula C8H21N3." [] synonym: "1,6,11-triazaundecane" RELATED [ChEBI:] synonym: "bis(4-aminobutyl)amine" RELATED [ChEBI:] synonym: "C8H21N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Homospermidine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UODZHRGDSPLRMD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "N-(4-aminobutyl)-1,4-butanediamine" RELATED [ChemIDplus:] synonym: "N-(4-aminobutyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCCNCCCCN" RELATED SMILES [ChEBI:] synonym: "sym-Homospermidine" EXACT [KEGG COMPOUND:] xref: Beilstein:1739673 "Beilstein Registry Number" xref: ChemIDplus:4427-76-3 "CAS Registry Number" xref: KEGG COMPOUND:C06366 "KEGG COMPOUND" is_a: CHEBI:38751 ! triamine is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:16555 name: ethanethioic S-acid alt_id: CHEBI:9547 def: "A thioacetic acid that has formula C2H4OS." [] synonym: "acetyl mercaptan" RELATED [NIST Chemistry WebBook:] synonym: "C2H4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(S)=O" RELATED SMILES [ChEBI:] synonym: "CH3COSH" RELATED [NIST Chemistry WebBook:] synonym: "ethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYAAUVXQSMXQP-JLSKMEETCF" RELATED InChIKey [ChEBI:] synonym: "Thioacetic acid" RELATED [KEGG COMPOUND:] synonym: "thioacetic S-acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:773684 "Beilstein Registry Number" xref: Gmelin:49262 "Gmelin Registry Number" xref: KEGG COMPOUND:507-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C01857 "KEGG COMPOUND" xref: NIST Chemistry WebBook:507-09-5 "CAS Registry Number" is_a: CHEBI:26952 ! thioacetic acid relationship: is_tautomer_of CHEBI:46800 ! ethanethioic O-acid [Term] id: CHEBI:16556 name: CMP-N-acetyl-beta-neuraminic acid alt_id: CHEBI:13276 alt_id: CHEBI:13279 alt_id: CHEBI:20875 alt_id: CHEBI:3278 alt_id: CHEBI:44441 alt_id: CHEBI:59434 def: "A nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains" [] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C20H31N4O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CMP-beta-Neu5Ac" RELATED [IUPAC:] synonym: "CMP-N-acetylneuraminate" RELATED [KEGG COMPOUND:] synonym: "CMP-sialic acid" RELATED [ChEBI:] synonym: "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine monophosphate N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1/f/h22,32,35H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXCIAUNLDRJGJZ-VBOXYKEVDH" RELATED InChIKey [ChEBI:] xref: Beilstein:4224251 "Beilstein Registry Number" xref: ChemIDplus:3063-71-6 "CAS Registry Number" xref: KEGG COMPOUND:3063-71-6 "CAS Registry Number" xref: KEGG COMPOUND:C00128 "KEGG COMPOUND" xref: PDBeChem:NCC "PDBeChem" is_a: CHEBI:16788 ! CMP-N-acyl-beta-neuraminic acid relationship: has_functional_parent CHEBI:45744 ! N-acetyl-beta-neuraminic acid [Term] id: CHEBI:16557 name: quercetin 3,3',7-trissulfate alt_id: CHEBI:14992 alt_id: CHEBI:26473 alt_id: CHEBI:8697 def: "A quercetin trissulfate that has formula C15H10O16S3." [] synonym: "5-hydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O16S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/f/h19,22,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=WWSKELVNYRIPTL-OUPXVBTDCI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "quercetin 3,3',7-trissulfate" EXACT [UniProt:] synonym: "Quercetin 3,3',7-trissulfate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03897 "KEGG COMPOUND" is_a: CHEBI:26483 ! quercetin trissulfate [Term] id: CHEBI:16558 name: triacetic acid alt_id: CHEBI:15253 alt_id: CHEBI:9659 def: "A dioxo monocarboxylic acid that has formula C6H8O4." [] synonym: "3,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILJSQTXMGCGYMG-BGGKNDAXCV" RELATED InChIKey [ChEBI:] synonym: "Triacetate" RELATED [KEGG COMPOUND:] synonym: "triacetic acid" EXACT [UniProt:] xref: Beilstein:1761209 "Beilstein Registry Number" xref: ChemIDplus:2140-49-0 "CAS Registry Number" xref: KEGG COMPOUND:2140-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C01757 "KEGG COMPOUND" is_a: CHEBI:35951 ! dioxo monocarboxylic acids [Term] id: CHEBI:16559 name: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] alt_id: CHEBI:14537 alt_id: CHEBI:25088 alt_id: CHEBI:31787 alt_id: CHEBI:6581 def: "A luteolin glucosiduronic acid that has formula C27H26O18." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" RELATED [ChEBI:] synonym: "C27H26O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H26O17/c28-11-4-1-8(5-13(11)30)14-7-12(29)10-3-2-9(6-15(10)41-14)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1/f/h36,38H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUGIACRENOQGMV-VMUHNISZDV" RELATED InChIKey [ChEBI:] synonym: "luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]" RELATED [IUBMB:] synonym: "Luteolin 7-O-beta-D-diglucuronide" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C12632 "KEGG COMPOUND" is_a: CHEBI:25091 ! luteolin glucosiduronic acid [Term] id: CHEBI:1656 name: 3-phospho-D-erythronic acid synonym: "InChI=1/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMVHVKHUWLAUNF-XJTRXATJDM" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:37653 ! phosphoerythronic acid relationship: has_functional_parent CHEBI:37655 ! D-erythronic acid [Term] id: CHEBI:16562 name: 2-phenylacetamide alt_id: CHEBI:11647 alt_id: CHEBI:1264 alt_id: CHEBI:19762 alt_id: CHEBI:25974 alt_id: CHEBI:361184 def: "An acetamide that has formula C8H9NO." [] synonym: "2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phenylacetamide" EXACT [KEGG COMPOUND:] synonym: "alpha-phenylacetamide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-toluamide" RELATED [NIST Chemistry WebBook:] synonym: "benzeneacetamide" RELATED [NIST Chemistry WebBook:] synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LSBDFXRDZJMBSC-JSGPKCTECG" RELATED InChIKey [ChEBI:] synonym: "NC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenyl-beta-acetylamine" RELATED [NIST Chemistry WebBook:] synonym: "phenylacetamide" RELATED [UM-BBD:] synonym: "phenylacetic acid amide" RELATED [ChemIDplus:] xref: Beilstein:507886 "Beilstein Registry Number" xref: ChemIDplus:103-81-1 "CAS Registry Number" xref: Gmelin:101820 "Gmelin Registry Number" xref: KEGG COMPOUND:103-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C02505 "KEGG COMPOUND" xref: NIST Chemistry WebBook:103-81-1 "CAS Registry Number" xref: UM-BBD:c0648 "UM-BBD compID" is_a: CHEBI:22160 ! acetamides relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid [Term] id: CHEBI:16563 name: tetrahydropalmatine alt_id: CHEBI:15223 alt_id: CHEBI:26917 alt_id: CHEBI:542573 alt_id: CHEBI:605401 alt_id: CHEBI:622696 alt_id: CHEBI:9486 synonym: "(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "C21H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEQDJSLRWYMAQI-KRWDZBQOBA" RELATED InChIKey [ChEBI:] synonym: "Tetrahydropalmatine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:10097-84-4 "CAS Registry Number" xref: KEGG COMPOUND:C02890 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16096 ! palmatine [Term] id: CHEBI:16565 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group alt_id: CHEBI:10307 alt_id: CHEBI:12297 alt_id: CHEBI:22431 synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [UniProt:] synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04901 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:16566 name: sphinganine alt_id: CHEBI:15099 alt_id: CHEBI:26736 alt_id: CHEBI:26737 alt_id: CHEBI:549953 alt_id: CHEBI:582404 alt_id: CHEBI:606484 alt_id: CHEBI:9221 def: "A 2-aminooctadecane-1,3-diol that has formula C18H39NO2." [] synonym: "(2S,3R)-2-amino-1,3-octadecanediol" RELATED [ChemIDplus:] synonym: "(2S,3R)-2-aminooctadecane-1,3-diol" RELATED [JCBN:] synonym: "(R-(R*,S*))-2-aminooctadecane-1,3-diol" RELATED [ChemIDplus:] synonym: "2-Amino-1,3-dihydroxyoctadecane" RELATED [KEGG COMPOUND:] synonym: "C18-dihydrosphingosine" RELATED [ChemIDplus:] synonym: "C18H39NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "D-erythro-1,3-dihydroxy-2-aminooctadecane" RELATED [ChemIDplus:] synonym: "D-erythro-2-amino-1,3-octadecanediol" RELATED [ChemIDplus:] synonym: "D-erythro-C18-dihydrosphingosine" RELATED [ChemIDplus:] synonym: "Dihydrosphingosine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHBN" RELATED InChIKey [ChEBI:] synonym: "octadecasphinganine" RELATED [ChemIDplus:] synonym: "Safingol" RELATED [ChemIDplus:] synonym: "sphinganine" EXACT IUPAC_NAME [IUPAC:] synonym: "Sphinganine" EXACT [KEGG COMPOUND:] xref: Beilstein:1724230 "Beilstein Registry Number" xref: ChemIDplus:764-22-7 "CAS Registry Number" xref: KEGG COMPOUND:764-22-7 "CAS Registry Number" xref: KEGG COMPOUND:C00836 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01020001 "LIPID MAPS instance" is_a: CHEBI:46968 ! 2-aminooctadecane-1,3-diol [Term] id: CHEBI:16567 name: anthranilate alt_id: CHEBI:13841 alt_id: CHEBI:22575 def: "An aminobenzoate that has formula C7H6NO2." [] synonym: "2-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWZYAGGXGHYGMB-QHYNMIRWCN" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3904977 "Beilstein Registry Number" xref: ChEBI:C00108 "KEGG COMPOUND" xref: ChEBI:c0345 "UM-BBD compID" xref: Gmelin:131077 "Gmelin Registry Number" is_a: CHEBI:22494 ! aminobenzoate relationship: is_conjugate_base_of CHEBI:30754 ! anthranilic acid [Term] id: CHEBI:16568 name: 5,10-methylenetetrahydromethanopterin alt_id: CHEBI:12072 alt_id: CHEBI:12648 alt_id: CHEBI:1990 alt_id: CHEBI:20504 def: "A tetrahydromethanopterin that has formula C31H45N6O16P." [] synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-Methylenetetrahydromethanopterin" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "C31H45N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1/f/h33,35,40,46,48H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBMIGEWJAPFSQI-HXEYYEPQDD" RELATED InChIKey [ChEBI:] synonym: "N5,N10-Methylenetetrahydromethanopterin" RELATED [KEGG COMPOUND:] xref: ChEBI:c0350 "UM-BBD compID" xref: KEGG COMPOUND:C04377 "KEGG COMPOUND" is_a: CHEBI:26914 ! tetrahydromethanopterin [Term] id: CHEBI:16569 name: 3-hydroxyquinolin-4(1H)-one alt_id: CHEBI:11801 alt_id: CHEBI:1514 def: "A monohydroxyquinoline that has formula C9H7NO2." [] synonym: "3-Hydroxy-1H-quinolin-4-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTNYVRPYQQOMJ-KZFATGLACZ" RELATED InChIKey [ChEBI:] synonym: "Oc1c[nH]c2ccccc2c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:1526157 "Beilstein Registry Number" xref: KEGG COMPOUND:C11503 "KEGG COMPOUND" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:38775 ! monohydroxyquinoline relationship: is_tautomer_of CHEBI:28788 ! quinoline-3,4-diol [Term] id: CHEBI:16570 name: N(6)-hydroxy-L-lysine alt_id: CHEBI:12670 alt_id: CHEBI:21886 alt_id: CHEBI:7416 def: "A hydroxy-L-lysine that has formula C6H14N2O3." [] synonym: "(2S)-2-amino-6-(hydroxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZQOIMPLZAYIKU-RJFJIGAVDK" RELATED InChIKey [ChEBI:] synonym: "N(6)-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-Hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNO)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1706600 "Beilstein Registry Number" xref: KEGG COMPOUND:C01028 "KEGG COMPOUND" is_a: CHEBI:24661 ! hydroxy-L-lysine is_a: CHEBI:50760 ! N-hydroxy amino acid [Term] id: CHEBI:16571 name: oxidized polyvinyl alcohol alt_id: CHEBI:14723 alt_id: CHEBI:25748 alt_id: CHEBI:7842 is_a: CHEBI:17246 ! poly(vinyl alcohol) [Term] id: CHEBI:16572 name: 3-ethylcatechol alt_id: CHEBI:11794 alt_id: CHEBI:1500 alt_id: CHEBI:20015 def: "A member of the 3-ethylcatechols that has formula C8H10O2." [] synonym: "2,3-dihydroxyethylbenzene" RELATED [ChEBI:] synonym: "2,3-Dihydroxyethylbenzene" RELATED [KEGG COMPOUND:] synonym: "3-ethyl-benzene-1,2-diol" RELATED [ChEBI:] synonym: "3-Ethyl-benzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "3-ethylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethylcatechol" EXACT [KEGG COMPOUND:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UUCQGNWZASKXNN-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChEBI:c0274 "UM-BBD compID" xref: KEGG COMPOUND:933-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C06728 "KEGG COMPOUND" is_a: CHEBI:20016 ! 3-ethylcatechols [Term] id: CHEBI:16573 name: carbonyl sulfide alt_id: CHEBI:13943 alt_id: CHEBI:23021 alt_id: CHEBI:3402 def: "An organosulfur compound that has formula COS." [] synonym: "C(O)S" RELATED [IUPAC:] synonym: "carbonyl sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbonyl sulfide" EXACT [KEGG COMPOUND:] synonym: "carbonyl sulphide" RELATED [ChEBI:] synonym: "COS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/COS/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJWKPURADFRFRB-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "O=C=S" RELATED [ChEBI:] synonym: "O=C=S" RELATED SMILES [ChEBI:] synonym: "oxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0562 "UM-BBD compID" xref: ChemIDplus:463-58-1 "CAS Registry Number" xref: KEGG COMPOUND:463-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C07331 "KEGG COMPOUND" xref: NIST Chemistry WebBook:463-58-1 "CAS Registry Number" is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:16574 name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13480 alt_id: CHEBI:13494 alt_id: CHEBI:13501 alt_id: CHEBI:22136 alt_id: CHEBI:9841 def: "A UDP-glycopeptide that has formula C40H65N9O26P2." [] synonym: "C40H65N9O26P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCC(NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19?,21+,22?,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1/f/h42-48,61,63,66,68H" RELATED InChI [ChEBI:] synonym: "InChIKey=PFMVORMCVGOQKR-MUUVHKQYDA" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT [KEGG COMPOUND:] synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)" RELATED [ChEBI:] synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-(3-{2-acetamido-3-O-[(2R,5R,8S,16S)-8-(4-aminobutyl)-2,13-dicarboxy-5,16-dimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-19-yl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04702 "KEGG COMPOUND" is_a: CHEBI:35257 ! UDP-glycopeptide [Term] id: CHEBI:16576 name: D-alanyl-D-alanine alt_id: CHEBI:12900 alt_id: CHEBI:13749 alt_id: CHEBI:175324 alt_id: CHEBI:20894 alt_id: CHEBI:4088 def: "A dipeptide that has formula C6H12N2O3." [] synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N)C(=O)N[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-Ala-D-Ala" RELATED [JCBN:] synonym: "D-Alanyl-D-alanine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEFJQIDDEAULHB-QKWCYWLYDF" RELATED InChIKey [ChEBI:] xref: Beilstein:1724814 "Beilstein Registry Number" xref: KEGG COMPOUND:923-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C00993 "KEGG COMPOUND" is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:16577 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid alt_id: CHEBI:11902 alt_id: CHEBI:1707 alt_id: CHEBI:20232 def: "A dihydroxy monocarboxylic acid that has formula C27H46O4." [] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanic acid" RELATED [ChEBI:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoic acid" RELATED [UniProt:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZYGDKGRKKBSN-TXKJJQEYDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04554 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030066 "LIPID MAPS instance" is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:16578 name: 4-CDP-2-C-methyl-D-erythritol alt_id: CHEBI:11938 alt_id: CHEBI:1770 def: "A nucleotide-alditol that has formula C14H25N3O14P2." [] synonym: "4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol" RELATED [KEGG COMPOUND:] synonym: "C14H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1/f/h24,26H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFAUKWZNPVBCFF-BFXDQDSFDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11435 "KEGG COMPOUND" is_a: CHEBI:22294 ! alditol 4-phosphate is_a: CHEBI:26980 ! tetritol phosphate is_a: CHEBI:35240 ! nucleotide-alditol [Term] id: CHEBI:16579 name: anisole alt_id: CHEBI:116895 alt_id: CHEBI:13835 alt_id: CHEBI:22564 alt_id: CHEBI:2736 def: "A monomethoxybenzene that has formula C7H8O." [] synonym: "Anisol" RELATED [NIST Chemistry WebBook:] synonym: "anisole" EXACT IUPAC_NAME [IUPAC:] synonym: "Anisole" EXACT [KEGG COMPOUND:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDOXTESZEPMUJZ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Methoxybenzene" RELATED [KEGG COMPOUND:] synonym: "Methyl phenyl ether" RELATED [KEGG COMPOUND:] synonym: "Phenol methyl ether" RELATED [KEGG COMPOUND:] xref: Beilstein:506892 "Beilstein Registry Number" xref: ChemIDplus:100-66-3 "CAS Registry Number" xref: Gmelin:2964 "Gmelin Registry Number" xref: KEGG COMPOUND:100-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C01403 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-66-3 "CAS Registry Number" is_a: CHEBI:25235 ! monomethoxybenzene [Term] id: CHEBI:16580 name: N-hydroxy-4-aminobiphenyl alt_id: CHEBI:12601 alt_id: CHEBI:21736 alt_id: CHEBI:7296 def: "A N-substituted amine that has formula C12H11NO." [] synonym: "4-biphenylhydroxylamine" RELATED [ChemIDplus:] synonym: "4-hydroxyaminobiphenyl" RELATED [ChemIDplus:] synonym: "4-hydroxylaminobiphenyl" RELATED [ChemIDplus:] synonym: "C12H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYVLYOJYVMLSFA-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "N-1,1'-biphenyl-4-ylhydroxylamine" RELATED [ChEBI:] synonym: "N-4-biphenylylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-aminobiphenyl" EXACT [KEGG COMPOUND:] synonym: "N-hydroxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:6810-26-0 "CAS Registry Number" xref: KEGG COMPOUND:C03622 "KEGG COMPOUND" is_a: CHEBI:35323 ! N-substituted amine relationship: has_functional_parent CHEBI:1784 ! biphenyl-4-amine [Term] id: CHEBI:16581 name: pregnenolone alt_id: CHEBI:113248 alt_id: CHEBI:14881 alt_id: CHEBI:205850 alt_id: CHEBI:221717 alt_id: CHEBI:26241 alt_id: CHEBI:262537 alt_id: CHEBI:304759 alt_id: CHEBI:45027 alt_id: CHEBI:519616 alt_id: CHEBI:528549 alt_id: CHEBI:582332 alt_id: CHEBI:8388 def: "A 20-oxo steroid that has formula C21H32O2." [] synonym: "(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE" RELATED [PDBeChem:] synonym: "3beta-hydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-Hydroxypregn-5-en-20-one" RELATED [KEGG COMPOUND:] synonym: "5-Pregnen-3beta-ol-20-one" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORNBQBCIOKFOEO-QGVNFLHTBZ" RELATED InChIKey [ChEBI:] synonym: "Pregnenolone" EXACT [KEGG COMPOUND:] xref: Beilstein:2059026 "Beilstein Registry Number" xref: ChemIDplus:145-13-1 "CAS Registry Number" xref: KEGG COMPOUND:145-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C01953 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030088 "LIPID MAPS instance" xref: PDBeChem:PLO "PDBeChem" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:16582 name: oxaluric acid alt_id: CHEBI:14706 alt_id: CHEBI:25737 alt_id: CHEBI:7816 def: "A 2-oxo monocarboxylic acid that has formula C3H4N2O4." [] synonym: "C3H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbamoylamino(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/f/h5,7H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWBHMRBRLOJJAA-OXNJHLCACO" RELATED InChIKey [ChEBI:] synonym: "Monooxalylurea" RELATED [KEGG COMPOUND:] synonym: "NC(=O)NC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "onooxalylurea" RELATED [ChEBI:] synonym: "oxal" RELATED [ChEBI:] synonym: "Oxalurate" RELATED [KEGG COMPOUND:] synonym: "Oxalureate" RELATED [KEGG COMPOUND:] synonym: "Oxaluric acid" EXACT [KEGG COMPOUND:] synonym: "ureido(oxo)acetic acid" RELATED [ChEBI:] xref: KEGG COMPOUND:585-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C00802 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:16583 name: butane-2,3-dione alt_id: CHEBI:14134 alt_id: CHEBI:420763 alt_id: CHEBI:4479 def: "An alpha-diketone that has formula C4H6O2." [] synonym: "2,3-Butadione" RELATED [ChemIDplus:] synonym: "2,3-butandione" RELATED [NIST Chemistry WebBook:] synonym: "2,3-Butanedione" RELATED [KEGG COMPOUND:] synonym: "2,3-Diketobutane" RELATED [ChemIDplus:] synonym: "2,3-Dioxobutane" RELATED [ChemIDplus:] synonym: "Biacetyl" RELATED [KEGG COMPOUND:] synonym: "butane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "Diacetyl" RELATED [KEGG COMPOUND:] synonym: "Dimethyl glyoxal" RELATED [ChemIDplus:] synonym: "Dimethylglyoxal" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSJXEFYPDANLFS-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:605398 "Beilstein Registry Number" xref: ChemIDplus:431-03-8 "CAS Registry Number" xref: KEGG COMPOUND:431-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C00741 "KEGG COMPOUND" xref: NIST Chemistry WebBook:431-03-8 "CAS Registry Number" is_a: CHEBI:51869 ! alpha-diketone [Term] id: CHEBI:16584 name: isopentenyl diphosphate alt_id: CHEBI:14473 alt_id: CHEBI:24907 alt_id: CHEBI:341905 alt_id: CHEBI:6037 def: "A prenol phosphate that has formula C5H12O7P2." [] synonym: "3-methylbut-3-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "delta3-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "delta3-isopentenyl diphosphate" RELATED [ChEBI:] synonym: "delta3-Methyl-3-butenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NUHSROFQTUXZQQ-BZTMKREHCJ" RELATED InChIKey [ChEBI:] synonym: "Isopentenyl diphosphate" EXACT [KEGG COMPOUND:] xref: Beilstein:1713792 "Beilstein Registry Number" xref: KEGG COMPOUND:358-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C00129 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01010008 "LIPID MAPS instance" is_a: CHEBI:26250 ! prenol phosphate [Term] id: CHEBI:16585 name: L-lombricine alt_id: CHEBI:14526 alt_id: CHEBI:25071 alt_id: CHEBI:6516 def: "A lombricine that has formula C6H15N4O6P." [] synonym: "C6H15N4O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1/f/h8,10-11,13H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDBGCKBBJVPNC-GFSQKVHDDY" RELATED InChIKey [ChEBI:] synonym: "L-Lombricine" EXACT [KEGG COMPOUND:] synonym: "L-Serine, 2-((aminoiminomethyl)amino)ethyl hydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "Lombricine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O(3)-([2-guanidinoethoxy]phosphono)-L-serine" RELATED [IUBMB:] synonym: "O-{[2-(carbamimidamido)ethoxy](hydroxy)phosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:18416-85-8 "CAS Registry Number" xref: KEGG COMPOUND:18416-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C14177 "KEGG COMPOUND" is_a: CHEBI:25072 ! lombricine relationship: is_enantiomer_of CHEBI:32969 ! D-lombricine [Term] id: CHEBI:16586 name: 6-aminohexanoic acid alt_id: CHEBI:2171 alt_id: CHEBI:227755 alt_id: CHEBI:40458 def: "An amino fatty acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator." [] synonym: "6-Aminocaproic acid" RELATED [KEGG COMPOUND:] synonym: "6-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-AMINOHEXANOIC ACID" EXACT [PDBeChem:] synonym: "6-Aminohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "acide aminocaproque" RELATED INN [ChemIDplus:] synonym: "acido aminocaproico" RELATED INN [ChemIDplus:] synonym: "acidum aminocaproicum" RELATED INN [ChemIDplus:] synonym: "AMICAR" RELATED [ChEMBL:] synonym: "AMINOCAPROIC" RELATED [ChEMBL:] synonym: "Aminocaproic acid" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caproamin" RELATED BRAND_NAME [ChEBI:] synonym: "EACA" RELATED [NIST Chemistry WebBook:] synonym: "Epsicaprom" RELATED BRAND_NAME [DrugBank:] synonym: "Epsilcapramine" RELATED [KEGG COMPOUND:] synonym: "epsilon-Ahx" RELATED [ChEBI:] synonym: "epsilon-aminocaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "epsilon-aminohexanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLXKOJJOQWFEFD-FZOZFQFYCD" RELATED InChIKey [ChEBI:] synonym: "NCCCCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:906872 "Beilstein Registry Number" xref: ChemIDplus:1319-82-0 "CAS Registry Number" xref: ChemIDplus:60-32-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: DrugBank:DB00513 "DrugBank" xref: Gmelin:101724 "Gmelin Registry Number" xref: KEGG COMPOUND:60-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C02378 "KEGG COMPOUND" xref: KEGG DRUG:D00160 "KEGG DRUG" xref: LIPID MAPS:LMFA01100035 "LIPID MAPS instance" xref: NIST Chemistry WebBook:60-32-2 "CAS Registry Number" xref: PDBeChem:ACA "PDBeChem" is_a: CHEBI:35958 ! epsilon-amino acid is_a: CHEBI:59650 ! amino fatty acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: has_role CHEBI:48675 ! antifibrinolytic drug relationship: has_role CHEBI:50248 ! hematologic agent [Term] id: CHEBI:16587 name: 20-hydroxyecdysone alt_id: CHEBI:11661 alt_id: CHEBI:1292 alt_id: CHEBI:19795 alt_id: CHEBI:478219 alt_id: CHEBI:49387 def: "A 20-hydroxy steroid that has formula C27H44O7." [] synonym: "(22R)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Hydroxyecdysone" EXACT [KEGG COMPOUND:] synonym: "20-OH ecdysone" RELATED [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKDFYOWSKOHCCO-YPVLXUMRBN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5289-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C02633 "KEGG COMPOUND" is_a: CHEBI:36854 ! 20-hydroxy steroid relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:16588 name: D-hamamelose 2(1)-(dihydrogen phosphate) alt_id: CHEBI:12989 alt_id: CHEBI:21035 alt_id: CHEBI:4193 def: "A phosphomethylribose that has formula C6H13O9P." [] synonym: "2-C-[(phosphonooxy)methyl]-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(COP(O)(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Hamamelose 2(1)-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/t4-,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RIOZVCDMYGAYCJ-FLKUXRHSDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03606 "KEGG COMPOUND" is_a: CHEBI:35160 ! phosphomethylribose relationship: has_functional_parent CHEBI:18004 ! D-hamamelose [Term] id: CHEBI:16590 name: O-feruloylgalactaric acid alt_id: CHEBI:12690 alt_id: CHEBI:21953 alt_id: CHEBI:7684 def: "Galactaric acid in which the hydrogen of one of the alcoholic hydroxy groups has been replaced by a feruloyl group." [] synonym: "C16H18O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "O-feruloyl-D-galactaric acid" RELATED [ChEBI:] synonym: "O-Feruloylgalactarate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03156 "KEGG COMPOUND" is_a: CHEBI:52782 ! O-acyl carbohydrate relationship: has_functional_parent CHEBI:30852 ! galactaric acid [Term] id: CHEBI:16591 name: undecaprenol alt_id: CHEBI:15283 alt_id: CHEBI:9862 def: "A fatty alcohol that has formula C55H90O." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H90O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:] synonym: "InChIKey=TXKJNHBRVLCYFX-RDQGWRCRBJ" RELATED InChIKey [ChEBI:] synonym: "Undecaprenol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:15575-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C01968 "KEGG COMPOUND" is_a: CHEBI:24026 ! fatty alcohol [Term] id: CHEBI:16592 name: (S)-canadine alt_id: CHEBI:11059 alt_id: CHEBI:11074 alt_id: CHEBI:18773 alt_id: CHEBI:413 alt_id: CHEBI:561801 alt_id: CHEBI:622620 def: "A canadine that has formula C20H21NO4." [] synonym: "(13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine" RELATED [KEGG COMPOUND:] synonym: "(13aS)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Canadine" EXACT [KEGG COMPOUND:] synonym: "(S)-Tetrahydroberberine" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "canadine l-form" RELATED [ChemIDplus:] synonym: "InChI=1/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZTUIEROBZXUFA-INIZCTEOBL" RELATED InChIKey [ChEBI:] xref: Beilstein:96684 "Beilstein Registry Number" xref: ChemIDplus:5096-57-1 "CAS Registry Number" xref: KEGG COMPOUND:5096-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C03329 "KEGG COMPOUND" is_a: CHEBI:22998 ! canadine relationship: is_enantiomer_of CHEBI:18146 ! (R)-canadine [Term] id: CHEBI:16593 name: L-xylulose 5-phosphate alt_id: CHEBI:13191 alt_id: CHEBI:21427 alt_id: CHEBI:6328 def: "A xylulose 5-phosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-L-threo-pentos-2-ulose" RELATED [IUPAC:] synonym: "5-O-phosphono-L-xylulose" RELATED [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-OMAHESHVDJ" RELATED InChIKey [ChEBI:] synonym: "L-threo-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03291 "KEGG COMPOUND" is_a: CHEBI:27354 ! xylulose 5-phosphate relationship: has_functional_parent CHEBI:17399 ! L-xylulose relationship: is_enantiomer_of CHEBI:16332 ! D-xylulose 5-phosphate [Term] id: CHEBI:16594 name: 2,4-diaminopentanoate alt_id: CHEBI:11436 alt_id: CHEBI:19343 def: "An alpha-amino-acid anion that has formula C5H11N2O2." [] synonym: "2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/fC5H11N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-VBTLKDLBCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:904 ! 2,4-diaminopentanoic acid [Term] id: CHEBI:16595 name: 1D-myo-inositol 1,4,5-trisphosphate alt_id: CHEBI:11363 alt_id: CHEBI:119517 alt_id: CHEBI:12892 alt_id: CHEBI:12894 alt_id: CHEBI:19192 alt_id: CHEBI:4276 alt_id: CHEBI:43249 def: "A myo-inositol trisphosphate that has formula C6H15O15P3." [] synonym: "1,4,5-Insp3" RELATED [ChemIDplus:] synonym: "1D-myo-inositol 1,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,4,5-trisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H15O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1/f/h10-11,13-14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMWCIQZXVOZEGG-HXFYVAHXDO" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "Ins(1,4,5)P3" RELATED [KEGG COMPOUND:] synonym: "InsP3" RELATED [ChEBI:] synonym: "IP3" RELATED [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3658346 "Beilstein Registry Number" xref: ChemIDplus:85166-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C01245 "KEGG COMPOUND" xref: PDBeChem:I3P "PDBeChem" is_a: CHEBI:25450 ! myo-inositol trisphosphate [Term] id: CHEBI:16596 name: cyanidin 3-O-rutinoside 5-O-beta-D-glucoside alt_id: CHEBI:14040 alt_id: CHEBI:23432 alt_id: CHEBI:31443 alt_id: CHEBI:3977 def: "A rutinoside that has formula C33H41O20." [] synonym: "3-[6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "C33H41O20" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](C)[C@H](O)[C@H]5C)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C35H44O18/c1-12-23(10-36)52-33(13(2)25(12)40)50-21-8-16(37)7-20-17(21)9-22(32(49-20)15-4-5-18(38)19(39)6-15)51-35-31(46)29(44)27(42)24(53-35)11-47-34-30(45)28(43)26(41)14(3)48-34/h4-9,12-14,23-31,33-36,40-46H,10-11H2,1-3H3,(H2-,37,38,39)/p+1/t12-,13-,14+,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-,34-,35-/m1/s1/fC35H45O18/h37-39H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFVQFVIMSXBCOT-JIVVKIDBDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:135558-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C12646 "KEGG COMPOUND" is_a: CHEBI:26587 ! rutinoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) [Term] id: CHEBI:16597 name: glycerol 1,2-cyclic phosphate alt_id: CHEBI:14335 alt_id: CHEBI:24352 alt_id: CHEBI:5449 def: "A glycerol phosphate that has formula C3H7O5P." [] synonym: "4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-ol 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycerol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXLGNXWMKNZOAA-JSWHHWTPCZ" RELATED InChIKey [ChEBI:] synonym: "OCC1COP(O)(=O)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03947 "KEGG COMPOUND" is_a: CHEBI:26707 ! glycerol phosphate relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:16598 name: DDE alt_id: CHEBI:11130 alt_id: CHEBI:18851 alt_id: CHEBI:428189 alt_id: CHEBI:474 def: "A chlorophenylethylene that has formula C14H8Cl4." [] synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [ChEBI:] synonym: "1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-DDE" RELATED [ChemIDplus:] synonym: "C14H8Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "DDE" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UCNVFOCBFJOQAL-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "p,p'-DDE" RELATED [ChemIDplus:] xref: ChEBI:c0406 "UM-BBD compID" xref: ChemIDplus:72-55-9 "CAS Registry Number" xref: KEGG COMPOUND:72-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C04596 "KEGG COMPOUND" is_a: CHEBI:23155 ! chlorophenylethylene [Term] id: CHEBI:16599 name: 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol alt_id: CHEBI:11147 alt_id: CHEBI:18875 alt_id: CHEBI:492 synonym: "1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C22H33NO18R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04872 "KEGG COMPOUND" is_a: CHEBI:24168 ! galactosylglycerol relationship: has_functional_parent CHEBI:17615 ! 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol relationship: is_conjugate_acid_of CHEBI:57832 ! 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol(1-) [Term] id: CHEBI:166 name: (+)-isodihydrocarvone def: "A dihydrocarvone that has formula C10H16O." [] synonym: "(1S,4R)-Iso-dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "(1S,4R)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2S,5R)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-DTWKUNHWBI" RELATED InChIKey [ChEBI:] xref: Beilstein:3030530 "Beilstein Registry Number" xref: KEGG COMPOUND:C11401 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090036 "LIPID MAPS instance" is_a: CHEBI:23733 ! dihydrocarvone relationship: is_enantiomer_of CHEBI:155 ! (-)-isodihydrocarvone [Term] id: CHEBI:16600 name: mesaconic acid alt_id: CHEBI:19701 alt_id: CHEBI:43999 alt_id: CHEBI:6772 synonym: "C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGQIOMVPPMNR-QORFSAJZDX" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:18012 ! fumaric acid relationship: is_conjugate_acid_of CHEBI:36986 ! mesaconate(2-) [Term] id: CHEBI:16602 name: trichloroethene alt_id: CHEBI:116971 alt_id: CHEBI:15257 alt_id: CHEBI:27099 alt_id: CHEBI:9686 def: "A chloroethene that has formula C2HCl3." [] synonym: "1,1,2-trichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-dichloro-2-chloroethylene" RELATED [ChemIDplus:] synonym: "acetylene trichloride" RELATED [UM-BBD:] synonym: "C2HCl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC=C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "ethinyl trichloride" RELATED [UM-BBD:] synonym: "ethylene trichloride" RELATED [UM-BBD:] synonym: "InChI=1/C2HCl3/c3-1-2(4)5/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSTXAVWGXDQKEL-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Narcogen" RELATED [NIST Chemistry WebBook:] synonym: "TCE" RELATED [KEGG COMPOUND:] synonym: "Trichloraethen" RELATED [ChEBI:] synonym: "Trichloraethylen" RELATED [ChEBI:] synonym: "trichloraethylenum pro narcosi" RELATED [ChEBI:] synonym: "trichlorethylene" RELATED [ChEBI:] synonym: "Trichloroethene" EXACT [KEGG COMPOUND:] synonym: "trichloroethylene" RELATED [ChEBI:] synonym: "Trichloroethylene" RELATED [KEGG COMPOUND:] synonym: "trichloroethylenum" RELATED [ChemIDplus:] synonym: "triciene" RELATED [UM-BBD:] xref: ChemIDplus:1736782 "Beilstein Registry Number" xref: ChemIDplus:79-01-6 "CAS Registry Number" xref: Gmelin:184631 "Gmelin Registry Number" xref: KEGG COMPOUND:79-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C06790 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-01-6 "CAS Registry Number" xref: UM-BBD:c0009 "UM-BBD compID" is_a: CHEBI:23142 ! chloroethenes relationship: has_role CHEBI:38870 ! inhalation anaesthetic [Term] id: CHEBI:16603 name: DIMBOA glucoside alt_id: CHEBI:11443 alt_id: CHEBI:19355 alt_id: CHEBI:4287 alt_id: CHEBI:914 def: "A beta-D-glucoside that has formula C15H19NO10." [] synonym: "2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "DIMBOA glucoside" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTGXAWKVZMQEDA-XGHDNVSXBJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18607-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C04831 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:18048 ! DIMBOA [Term] id: CHEBI:16605 name: allyl alcohol alt_id: CHEBI:13763 alt_id: CHEBI:19765 alt_id: CHEBI:2604 alt_id: CHEBI:494802 def: "A propenol that has formula C3H6O." [] synonym: "2-Propen-1-ol" RELATED [KEGG COMPOUND:] synonym: "2-Propenol" RELATED [ChemIDplus:] synonym: "2-Propenyl alcohol" RELATED [ChemIDplus:] synonym: "3-Hydroxypropene" RELATED [ChemIDplus:] synonym: "Allyl alcohol" EXACT [KEGG COMPOUND:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXROGKLTLUQVRX-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "OCC=C" RELATED SMILES [ChEBI:] synonym: "prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinyl carbinol" RELATED [ChemIDplus:] synonym: "Vinylcarbinol" RELATED [ChemIDplus:] xref: ChemIDplus:107-18-6 "CAS Registry Number" xref: KEGG COMPOUND:107-18-6 "CAS Registry Number" xref: KEGG COMPOUND:C02001 "KEGG COMPOUND" is_a: CHEBI:26300 ! propenol relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:166055 name: trimellitic acid def: "Benzene substituted at the 1,2, and 4 positions by carboxy groups." [] synonym: "1,2,4-Benzenetricarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-Tricarboxybenzene" RELATED [ChemIDplus:] synonym: "1,3,4-Benzenetricarboxylic acid" RELATED [ChemIDplus:] synonym: "1,4,5-Benzenetricarboxylic acid" RELATED [ChemIDplus:] synonym: "4-Carboxyphthalic acid" RELATED [ChemIDplus:] synonym: "benzene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzene-1,2,4-tricarboxylic acid" RELATED [ChEMBL:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCGXLSVLAOJQL-TUSFSZEUCD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "TMA" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2214815 "Beilstein Registry Number" xref: ChemIDplus:528-44-9 "CAS Registry Number" xref: NIST Chemistry WebBook:528-44-9 "CAS Registry Number" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:16606 name: N-benzoyl-4-hydroxyanthranilic acid alt_id: CHEBI:12589 alt_id: CHEBI:21678 alt_id: CHEBI:7249 synonym: "2-(benzoylamino)-4-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "2-benzamido-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/f/h15,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOUTQJDMGSCPN-NMHRWYTECR" RELATED InChIKey [ChEBI:] synonym: "N-Benzoyl-4-hydroxyanthranilate" RELATED [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3354920 "Beilstein Registry Number" xref: ChemIDplus:85915-70-4 "CAS Registry Number" xref: KEGG COMPOUND:C04207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid [Term] id: CHEBI:16607 name: 4-aminoimidazole alt_id: CHEBI:11963 alt_id: CHEBI:1788 alt_id: CHEBI:2033 alt_id: CHEBI:20543 def: "An aminoimidazole that has formula C3H5N3." [] synonym: "1H-imidazol-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminoimidazole" EXACT [KEGG COMPOUND:] synonym: "5-Aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "C3H5N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QRZMXADUXZADTF-JSWHHWTPCL" RELATED InChIKey [ChEBI:] synonym: "Nc1c[nH]cn1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:4919-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C05239 "KEGG COMPOUND" is_a: CHEBI:22512 ! aminoimidazole [Term] id: CHEBI:16608 name: 5alpha-cholest-8-en-3beta-ol alt_id: CHEBI:12170 alt_id: CHEBI:20645 alt_id: CHEBI:2139 def: "A 3beta-sterol that has formula C27H46O." [] synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [ChEBI:] synonym: "5alpha-Cholest-8-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholestenol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QETLKNDKQOXZRP-XTGBIJOFBX" RELATED InChIKey [ChEBI:] synonym: "Zymostenol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:566-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C03845 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010096 "LIPID MAPS instance" is_a: CHEBI:35348 ! 3beta-sterol [Term] id: CHEBI:16609 name: 2-dehydro-D-glucopyranose alt_id: CHEBI:1068 alt_id: CHEBI:11560 alt_id: CHEBI:19541 def: "The 2-dehydro derivative of D-glucose." [] synonym: "2-Dehydro-D-glucose" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-D-glucose" RELATED [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-arabino-hexopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYWIDDXZIOQEQU-SVXWRWBYBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02779 "KEGG COMPOUND" is_a: CHEBI:55396 ! 2-dehydropyranose [Term] id: CHEBI:16610 name: spermidine alt_id: CHEBI:123634 alt_id: CHEBI:15095 alt_id: CHEBI:15097 alt_id: CHEBI:26732 alt_id: CHEBI:26733 alt_id: CHEBI:45647 alt_id: CHEBI:9218 def: "A triamine that has formula C7H19N3." [] synonym: "1,5,10-triazadecane" RELATED [ChemIDplus:] synonym: "4-azaoctamethylenediamine" RELATED [ChemIDplus:] synonym: "4-azaoctane-1,8-diamine" RELATED [IUBMB:] synonym: "C7H19N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATHGHQPFGPMSJY-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N-(3-Aminopropyl)-1,4-butane-diamine" RELATED [KEGG COMPOUND:] synonym: "N-(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "Spermidin" RELATED [ChEBI:] synonym: "SPERMIDINE" EXACT [PDBeChem:] synonym: "Spermidine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:124-20-9 "CAS Registry Number" xref: ChemIDplus:1698591 "Beilstein Registry Number" xref: Gmelin:454510 "Gmelin Registry Number" xref: KEGG COMPOUND:124-20-9 "CAS Registry Number" xref: KEGG COMPOUND:C00315 "KEGG COMPOUND" xref: PDBeChem:SPD "PDBeChem" is_a: CHEBI:38751 ! triamine is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:16612 name: 5'-phosphonucleoside 3'-diphosphate alt_id: CHEBI:12066 alt_id: CHEBI:1978 alt_id: CHEBI:20497 def: "A nucleoside bisphosphate compound having a phosphate group at the 5'-position and a diphosphate group at the 3'-position." [] synonym: "5'-Phosphonucleoside 3'-diphosphate" EXACT [KEGG COMPOUND:] synonym: "5'-phosphonucleoside 3'-diphosphates" RELATED [ChEBI:] synonym: "a 5'-phosphonucleoside 3'-diphosphate" RELATED [UniProt:] xref: KEGG COMPOUND:C04292 "KEGG COMPOUND" is_a: CHEBI:16492 ! nucleoside 3'-phosphate is_a: CHEBI:37123 ! nucleoside bisphosphate [Term] id: CHEBI:16613 name: glutathionylspermidine alt_id: CHEBI:12624 alt_id: CHEBI:14329 alt_id: CHEBI:24341 alt_id: CHEBI:5438 def: "A glutathione derivative that has formula C17H34N6O5S." [] synonym: "C17H34N6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glutathionylspermidine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1/f/h21-23,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=NEDQLXHBVHSKNV-SBUXRWBSDO" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine" RELATED [KEGG COMPOUND:] synonym: "NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6540906 "Beilstein Registry Number" xref: ChemIDplus:33932-35-3 "CAS Registry Number" xref: KEGG COMPOUND:C05730 "KEGG COMPOUND" is_a: CHEBI:24337 ! glutathione derivative relationship: has_functional_parent CHEBI:16610 ! spermidine [Term] id: CHEBI:16614 name: peptidyl(2-hydroxyglycine) alt_id: CHEBI:14763 alt_id: CHEBI:25908 alt_id: CHEBI:8008 is_a: CHEBI:25921 ! peptidyl-glycine [Term] id: CHEBI:16615 name: biotin amide alt_id: CHEBI:13906 alt_id: CHEBI:22883 alt_id: CHEBI:3109 def: "A biotin that has formula C10H17N3O2S." [] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "Biotin amide" EXACT [KEGG COMPOUND:] synonym: "biotinamide" RELATED [ChemIDplus:] synonym: "C10H17N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1/f/h12-13H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XFLVBMBRLSCJAI-FNPNCDKFDB" RELATED InChIKey [ChEBI:] xref: Beilstein:86836 "Beilstein Registry Number" xref: ChemIDplus:6929-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C01893 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:51570 ! biotins [Term] id: CHEBI:16616 name: 2-methylpropanal O-methyloxime alt_id: CHEBI:11624 alt_id: CHEBI:1209 alt_id: CHEBI:19707 synonym: "2-Methylpropanal O-methyloxime" EXACT [KEGG COMPOUND:] synonym: "[H]C(=NOC)C(C)C" RELATED SMILES [ChEBI:] synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWDHKWDASNPZLC-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N-methoxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03982 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17502 ! 2-methylpropanal oxime [Term] id: CHEBI:16617 name: 1-acylglycerophosphoinositol alt_id: CHEBI:11231 alt_id: CHEBI:18997 alt_id: CHEBI:592 def: "A glycerophosphoinositol acylated at O(1) of the glycerol moiety." [] synonym: "1-acylglycerophosphoinositol" EXACT [UniProt:] synonym: "1-acylglycerophosphoinositols" RELATED [ChEBI:] synonym: "C10H18O12PR" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:36315 ! glycerophosphoinositol [Term] id: CHEBI:16618 name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate alt_id: CHEBI:11284 alt_id: CHEBI:14807 alt_id: CHEBI:26039 alt_id: CHEBI:8136 synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" EXACT [UniProt:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H20O22P4R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Phosphatidylinositol-3,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "PIP3" RELATED [ChEBI:] synonym: "PtsIns(3,4,5)P3" RELATED [JCBN:] synonym: "PtsIns-3,4,5-P3" RELATED [JCBN:] xref: KEGG COMPOUND:C05981 "KEGG COMPOUND" is_a: CHEBI:28765 ! phosphatidylinositol phosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: is_conjugate_acid_of CHEBI:57836 ! 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) [Term] id: CHEBI:16619 name: (2-trans,6-trans)-farnesol alt_id: CHEBI:11487 alt_id: CHEBI:1286 alt_id: CHEBI:133134 alt_id: CHEBI:19788 def: "A farnesol that has formula C15H26O." [] synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "2-trans,6-trans-Farnesol" RELATED [KEGG COMPOUND:] synonym: "all-trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-YFVJMOTDBO" RELATED InChIKey [ChEBI:] synonym: "trans,trans-alpha-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "trans-farnesol" RELATED [ChemIDplus:] xref: Beilstein:1723039 "Beilstein Registry Number" xref: ChemIDplus:106-28-5 "CAS Registry Number" xref: Gmelin:2210148 "Gmelin Registry Number" xref: KEGG COMPOUND:C01126 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103010001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:106-28-5 "CAS Registry Number" is_a: CHEBI:28600 ! farnesol relationship: has_parent_hydride CHEBI:42362 ! (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene [Term] id: CHEBI:16620 name: dTDP-4-dehydro-6-deoxy-D-galactose alt_id: CHEBI:10509 alt_id: CHEBI:14080 alt_id: CHEBI:23541 synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=PSXWNITXWWECNY-MKGQWIJWDT" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04269 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:14086 ! dTDP-D-galactose [Term] id: CHEBI:16621 name: N-phosphotaurocyamine alt_id: CHEBI:12614 alt_id: CHEBI:21782 alt_id: CHEBI:7334 def: "A phosphoramide that has formula C3H10N3O6PS." [] synonym: "2-{[imino(phosphonoamino)methyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H10N3O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/f/h4-8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOYGYOHHMWVUFM-QWTUIDTQCR" RELATED InChIKey [ChEBI:] synonym: "N(omega)-Phosphotaurocyamine" RELATED [KEGG COMPOUND:] synonym: "N-Phosphotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "OP(O)(=O)NC(=N)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Phosphotaurocyamine" RELATED [ChemIDplus:] synonym: "Taurocyamine phosphate" RELATED [KEGG COMPOUND:] synonym: "Taurocyaminphosphate" RELATED [ChemIDplus:] xref: Beilstein:1802377 "Beilstein Registry Number" xref: ChemIDplus:4189-99-5 "CAS Registry Number" xref: KEGG COMPOUND:C03149 "KEGG COMPOUND" is_a: CHEBI:17102 ! phosphoramide relationship: has_functional_parent CHEBI:17228 ! taurocyamine [Term] id: CHEBI:16622 name: 3-dehydro-2-deoxy-D-gluconic acid alt_id: CHEBI:11774 alt_id: CHEBI:1481 alt_id: CHEBI:19990 def: "A gluconic acid that has formula C6H10O6." [] synonym: "2-deoxy-D-erythro-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydro-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "3-dehydro-2-deoxy-D-gluconic acid" EXACT [UniProt:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNLFCQPCBQQMHK-ZCRQUHFRDX" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)C(=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03926 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33772 ! gluconic acids relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid [Term] id: CHEBI:16624 name: Leu-tRNA(Leu) alt_id: CHEBI:13133 alt_id: CHEBI:13134 alt_id: CHEBI:6262 synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-Leucyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Leucyl-tRNA(Leu)" RELATED [KEGG COMPOUND:] synonym: "Leu-tRNA(Leu)" EXACT [CBN:] synonym: "Leu-tRNA(Leu)" EXACT [UniProt:] xref: KEGG COMPOUND:C02047 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29169 ! tRNA(Leu) [Term] id: CHEBI:16625 name: methylmalonyl-CoA alt_id: CHEBI:14604 alt_id: CHEBI:19683 alt_id: CHEBI:6882 synonym: "2-methyl-3-oxopropanoyl-CoAs" RELATED [ChEBI:] synonym: "2-methylmalonyl-CoA" RELATED [ChEBI:] synonym: "2-Methylmalonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Methylmalonyl coemzyme A" RELATED [KEGG COMPOUND:] synonym: "methylmalonyl coenzyme A" RELATED [ChEBI:] synonym: "Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1264-45-5 "CAS Registry Number" xref: KEGG COMPOUND:C02557 "KEGG COMPOUND" is_a: CHEBI:25320 ! methylmalonyl-CoAs [Term] id: CHEBI:166251 name: 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine alt_id: CHEBI:47290 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:16628 name: methylguanidine alt_id: CHEBI:14600 alt_id: CHEBI:25304 alt_id: CHEBI:43998 alt_id: CHEBI:6876 def: "A guanidine that has formula C2H7N3." [] synonym: "1-methylguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-METHYLGUANIDINE" RELATED [PDBeChem:] synonym: "C2H7N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/f/h3,5H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHJJGSNFBQVOTG-RQQVANGRCN" RELATED InChIKey [ChEBI:] synonym: "Methylguanidin" RELATED [ChemIDplus:] synonym: "Methylguanidine" EXACT [KEGG COMPOUND:] synonym: "monomethylguanidine" RELATED [NIST Chemistry WebBook:] synonym: "N-methylguanidine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1738993 "Beilstein Registry Number" xref: ChemIDplus:471-29-4 "CAS Registry Number" xref: Gmelin:323399 "Gmelin Registry Number" xref: KEGG COMPOUND:471-29-4 "CAS Registry Number" xref: KEGG COMPOUND:C02294 "KEGG COMPOUND" xref: NIST Chemistry WebBook:471-29-4 "CAS Registry Number" xref: PDBeChem:MGX "PDBeChem" is_a: CHEBI:24436 ! guanidines [Term] id: CHEBI:16629 name: 4-amino-2-methyl-5-diphosphomethylpyrimidine alt_id: CHEBI:11612 alt_id: CHEBI:1194 alt_id: CHEBI:11953 alt_id: CHEBI:19684 alt_id: CHEBI:20308 def: "An alkyl diphosphate that has formula C6H11N3O7P2." [] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate" RELATED [UniProt:] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "4-Amino-2-methyl-5-diphosphomethylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "C6H11N3O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/f/h10-11,13H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGQJQCFEPUVXNK-FUIPVSLYCP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04752 "KEGG COMPOUND" is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:16630 name: 3-dehydroshikimate alt_id: CHEBI:11782 alt_id: CHEBI:12123 alt_id: CHEBI:19998 alt_id: CHEBI:20566 synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1/fC7H7O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLWWJZMPHJJOPH-BCAQGKPDDU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:2938338 "Beilstein Registry Number" xref: ChEBI:C02637 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36208 ! shikimate relationship: is_conjugate_base_of CHEBI:30918 ! 3-dehydroshikimic acid [Term] id: CHEBI:16631 name: vitexin 2''-O-beta-D-glucoside alt_id: CHEBI:10013 alt_id: CHEBI:15316 alt_id: CHEBI:27309 def: "A beta-D-glucoside that has formula C27H30O15." [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-beta-D-glucopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2''-O-Glucosylvitexin" RELATED [KEGG COMPOUND:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "Flavosativaside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYTOTHFWELWOCG-OAFKVUNRBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Vitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:61360-94-9 "CAS Registry Number" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:16954 ! vitexin [Term] id: CHEBI:16632 name: vanillate alt_id: CHEBI:15301 alt_id: CHEBI:27277 alt_id: CHEBI:46315 def: "A methoxybenzoate that has formula C8H7O4." [] synonym: "4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-HYDROXY-3-METHOXYBENZOATE" RELATED [PDBeChem:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKOLLVMJNQIZCI-UICIYXCWCE" RELATED InChIKey [ChEBI:] xref: Beilstein:6504377 "Beilstein Registry Number" xref: ChEBI:c0194 "UM-BBD compID" xref: ChEBI:C06672 "KEGG COMPOUND" xref: PDBeChem:VNL "PDBeChem" is_a: CHEBI:25236 ! methoxybenzoate is_a: CHEBI:25388 ! monohydroxybenzoate relationship: is_conjugate_base_of CHEBI:30816 ! vanillic acid [Term] id: CHEBI:16633 name: L-selenocysteine alt_id: CHEBI:13165 alt_id: CHEBI:21385 alt_id: CHEBI:284646 alt_id: CHEBI:49562 alt_id: CHEBI:6298 def: "A selenocysteine that has formula C3H7NO2Se." [] synonym: "(2R)-2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-selenyl-L-alanine" RELATED [ChemIDplus:] synonym: "C3H7NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-SNQCPAJUDP" RELATED InChIKey [ChEBI:] synonym: "L-Selenocystein" RELATED [ChEBI:] synonym: "L-Selenocysteine" EXACT [KEGG COMPOUND:] synonym: "L-Selenozystein" RELATED [ChEBI:] synonym: "N[C@@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "Selenocysteine" RELATED [ChemIDplus:] synonym: "SELENOCYSTEINE" RELATED [PDBeChem:] xref: Beilstein:2498378 "Beilstein Registry Number" xref: ChemIDplus:10236-58-5 "CAS Registry Number" xref: KEGG COMPOUND:C02432 "KEGG COMPOUND" xref: PDBeChem:CSE "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:9093 ! selenocysteine relationship: is_conjugate_acid_of CHEBI:32742 ! L-selenocysteinate(1-) relationship: is_conjugate_base_of CHEBI:32744 ! L-selenocysteinium relationship: is_enantiomer_of CHEBI:30001 ! D-selenocysteine [Term] id: CHEBI:16634 name: raffinose alt_id: CHEBI:15015 alt_id: CHEBI:26521 alt_id: CHEBI:397485 alt_id: CHEBI:49843 alt_id: CHEBI:8771 def: "A trisaccharide composed of D-galactose, D-fructose, and Dglucose." [] synonym: "6G-alpha-D-galactosylsucrose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" RELATED [JCBN:] synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gossypose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUPFEKGTMRGPLJ-ZQSKZDJDBO" RELATED InChIKey [ChEBI:] synonym: "Melitose" RELATED [KEGG COMPOUND:] synonym: "Melitriose" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Raffinose" EXACT [KEGG COMPOUND:] xref: ChemIDplus:512-69-6 "CAS Registry Number" xref: KEGG COMPOUND:512-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C00492 "KEGG COMPOUND" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:16635 name: Met-tRNA(Met) alt_id: CHEBI:13143 alt_id: CHEBI:13144 alt_id: CHEBI:6274 synonym: "C20H30N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-Methionyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Methionyl-tRNA(Met)" RELATED [KEGG COMPOUND:] synonym: "Met-tRNA(Met)" EXACT [CBN:] synonym: "Met-tRNA(Met)" EXACT [UniProt:] xref: KEGG COMPOUND:C02430 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29173 ! tRNA(Met) [Term] id: CHEBI:16638 name: 3-methylbutanal alt_id: CHEBI:11854 alt_id: CHEBI:121259 alt_id: CHEBI:1595 alt_id: CHEBI:20124 def: "A methylbutanal that has formula C5H10O." [] synonym: "3-methylbutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbutanal" EXACT [KEGG COMPOUND:] synonym: "3-methylbutyraldehyde" RELATED [ChEBI:] synonym: "beta-Methylbutanal" RELATED [NIST Chemistry WebBook:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YGHRJJRRZDOVPD-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "iso-C4H9CHO" RELATED [NIST Chemistry WebBook:] synonym: "Isoamyl aldehyde" RELATED [ChemIDplus:] synonym: "Isopentaldehyde" RELATED [ChemIDplus:] synonym: "Isovaleral" RELATED [ChemIDplus:] synonym: "Isovaleraldehyde" RELATED [KEGG COMPOUND:] synonym: "Isovalerylaldehyde" RELATED [ChemIDplus:] xref: Beilstein:773692 "Beilstein Registry Number" xref: ChemIDplus:590-86-3 "CAS Registry Number" xref: KEGG COMPOUND:590-86-3 "CAS Registry Number" xref: KEGG COMPOUND:C07329 "KEGG COMPOUND" is_a: CHEBI:25282 ! methylbutanal [Term] id: CHEBI:16639 name: 4-methoxybenzoate alt_id: CHEBI:12019 alt_id: CHEBI:20437 alt_id: CHEBI:479267 def: "A methoxybenzoate that has formula C8H7O3." [] synonym: "4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYHEAKUIGZSGI-QAWVUHKJCZ" RELATED InChIKey [ChEBI:] synonym: "p-methoxybenzoate" RELATED [ChEBI:] xref: Beilstein:3905126 "Beilstein Registry Number" xref: ChEBI:C02519 "KEGG COMPOUND" xref: ChEBI:c0370 "UM-BBD compID" xref: Gmelin:327894 "Gmelin Registry Number" is_a: CHEBI:25236 ! methoxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:40813 ! 4-methoxybenzoic acid [Term] id: CHEBI:16640 name: D-abequosyl-D-mannosyl-rhamnosyl-(1-O-phosphatidyl)-D-galactose alt_id: CHEBI:12898 alt_id: CHEBI:22142 alt_id: CHEBI:4085 is_a: CHEBI:37711 ! phosphatidyl oligosaccharide [Term] id: CHEBI:16641 name: ethyl (R)-3-hydroxyhexanoate alt_id: CHEBI:14225 alt_id: CHEBI:23986 alt_id: CHEBI:4890 def: "An ethyl 3-hydroxyhexanoate that has formula C8H16O3." [] synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H](O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "ethyl (3R)-3-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl (R)-3-hydroxyhexanoate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYRIITRHDCNUHV-SSDOTTSWBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03864 "KEGG COMPOUND" is_a: CHEBI:23997 ! ethyl 3-hydroxyhexanoate [Term] id: CHEBI:16643 name: L-methionine alt_id: CHEBI:13141 alt_id: CHEBI:163949 alt_id: CHEBI:21360 alt_id: CHEBI:43990 alt_id: CHEBI:6271 def: "A methionine that has formula C5H11NO2S." [] synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "(S)-2-amino-4-(methylthio)butanoic acid" RELATED [ChemIDplus:] synonym: "(S)-2-amino-4-(methylthio)butyric acid" RELATED [ChemIDplus:] synonym: "(S)-methionine" RELATED [ChEBI:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-XWEZEGGSDQ" RELATED InChIKey [ChEBI:] synonym: "L-(-)-methionine" RELATED [NIST Chemistry WebBook:] synonym: "L-alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Methionin" RELATED [ChEBI:] synonym: "L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Methionine" EXACT [KEGG COMPOUND:] synonym: "M" RELATED [ChEBI:] synonym: "Met" RELATED [ChEBI:] synonym: "METHIONINE" RELATED [PDBeChem:] xref: ChemIDplus:63-68-3 "CAS Registry Number" xref: Gmelin:26935 "Gmelin Registry Number" xref: KEGG COMPOUND:63-68-3 "CAS Registry Number" xref: KEGG COMPOUND:C00073 "KEGG COMPOUND" xref: NIST Chemistry WebBook:63-68-3 "CAS Registry Number" xref: PDBeChem:MET_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:16811 ! methionine relationship: is_conjugate_acid_of CHEBI:32631 ! L-methioninate relationship: is_conjugate_base_of CHEBI:32632 ! L-methioninium relationship: is_enantiomer_of CHEBI:16867 ! D-methionine [Term] id: CHEBI:16644 name: O-D-alanyl-poly(ribitol phosphate) alt_id: CHEBI:12707 alt_id: CHEBI:21935 alt_id: CHEBI:7679 is_a: CHEBI:26172 ! poly(ribitol phosphate)s [Term] id: CHEBI:16645 name: preuroporphyrinogen alt_id: CHEBI:111588 alt_id: CHEBI:14423 alt_id: CHEBI:24716 alt_id: CHEBI:5809 def: "A bilane that has formula C40H46N4O17." [] synonym: "(hydroxymethyl)bilane" RELATED [ChemIDplus:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChEBI:] synonym: "C40H46N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxymethylbilane" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/f/h46,48,50,52,54,56,58,60H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDFJYRZCZIUBPR-RUUICVLZCC" RELATED InChIKey [ChEBI:] synonym: "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "preuroporphyrinogen" EXACT [ChemIDplus:] xref: Beilstein:1209089 "Beilstein Registry Number" xref: ChemIDplus:71861-60-4 "CAS Registry Number" xref: KEGG COMPOUND:73023-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C01024 "KEGG COMPOUND" is_a: CHEBI:22866 ! bilanes [Term] id: CHEBI:16646 name: sugar alt_id: CHEBI:15131 alt_id: CHEBI:9318 def: "A loose term applied to monosaccharides and lower oligosaccharides." [] synonym: "azucar" RELATED [ChEBI:] synonym: "azucares" RELATED [ChEBI:] synonym: "saccharon" RELATED [ChEBI:] synonym: "sucre" RELATED [ChEBI:] synonym: "sucres" RELATED [ChEBI:] synonym: "Sugar" EXACT [KEGG COMPOUND:] synonym: "sugar" EXACT [UniProt:] synonym: "sugars" EXACT IUPAC_NAME [IUPAC:] synonym: "sugars" RELATED [ChEBI:] synonym: "Zucker" RELATED [ChEBI:] xref: KEGG COMPOUND:C11477 "KEGG COMPOUND" is_a: CHEBI:23008 ! carbohydrate [Term] id: CHEBI:16647 name: L-fuculose 1-phosphate alt_id: CHEBI:13104 alt_id: CHEBI:13105 alt_id: CHEBI:21296 def: "A deoxyketohexose phosphate that has formula C6H13O8P." [] synonym: "6-deoxy-1-O-phosphono-L-tagatose" RELATED [IUPAC:] synonym: "6-deoxy-L-lyxo-hex-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-tagatose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNYGWWDTPGSEPD-MQGJWGPHDP" RELATED InChIKey [ChEBI:] xref: Beilstein:1881578 "Beilstein Registry Number" is_a: CHEBI:24964 ! deoxyketohexose phosphate relationship: has_functional_parent CHEBI:17617 ! L-fuculose [Term] id: CHEBI:16648 name: dialkyl phosphate alt_id: CHEBI:14137 alt_id: CHEBI:23664 alt_id: CHEBI:4486 synonym: "dialkyl phosphate" EXACT [UniProt:] synonym: "dialkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:22324 ! alkyl phosphate [Term] id: CHEBI:1665 name: 3-sulfinylpyruvic acid def: "A pyruvic acid compound having a 3-sulfinyl substituent." [] synonym: "2-oxo-3-sulfinopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Sulfinopyruvate" RELATED [KEGG COMPOUND:] synonym: "3-Sulfinylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C3H4O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXYLQEMXCAAMOL-AOTPWWKUCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)CS(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05527 "KEGG COMPOUND" is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:37783 ! organosulfinic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:16650 name: UDP-N-acetyl-D-galactosamine alt_id: CHEBI:13455 alt_id: CHEBI:13470 alt_id: CHEBI:22112 alt_id: CHEBI:9820 synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1/f/h18-19,29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTYTUAZOPRMMI-DHIRVKMXDK" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetyl-D-galactosamine" EXACT [KEGG COMPOUND:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate N-acetylgalactosamine" RELATED [ChemIDplus:] xref: ChemIDplus:7277-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C00203 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22099 ! UDP-D-galactosamine [Term] id: CHEBI:16651 name: (S)-lactate alt_id: CHEBI:11065 alt_id: CHEBI:12411 alt_id: CHEBI:18783 def: "A lactate that has formula C3H5O3." [] synonym: "(2S)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/fC3H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-DJZLQDOCDV" RELATED InChIKey [ChEBI:] synonym: "L-lactate" RELATED [UM-BBD:] xref: Beilstein:4655977 "Beilstein Registry Number" xref: ChEBI:C00186 "KEGG COMPOUND" xref: ChEBI:c0152 "UM-BBD compID" xref: Gmelin:324523 "Gmelin Registry Number" is_a: CHEBI:24996 ! lactate relationship: is_conjugate_base_of CHEBI:422 ! (S)-lactic acid relationship: is_enantiomer_of CHEBI:16004 ! (R)-lactate [Term] id: CHEBI:16652 name: 1,4-diguanidinobutane alt_id: CHEBI:11172 alt_id: CHEBI:18931 alt_id: CHEBI:270071 alt_id: CHEBI:537 synonym: "1,1'-(butane-1,4-diyl)diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Diguanidinobutane" EXACT [KEGG COMPOUND:] synonym: "Arcaine" RELATED [ChemIDplus:] synonym: "C6H16N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/f/h7,9,11-12H,8,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGMDNMBBCKDWTQ-CCYGMVTKCM" RELATED InChIKey [ChEBI:] synonym: "N,N'''-1,4-Butanediylbisguanidine" RELATED [ChemIDplus:] synonym: "NC(=N)NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "Tetramethylenediguanide" RELATED [ChemIDplus:] xref: ChemIDplus:544-05-8 "CAS Registry Number" xref: KEGG COMPOUND:C03047 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37808 ! butane [Term] id: CHEBI:16653 name: cycloeucalenol alt_id: CHEBI:14046 alt_id: CHEBI:23458 alt_id: CHEBI:4000 alt_id: CHEBI:479133 def: "A pentacyclic triterpenoid that has formula C30H50O." [] synonym: "3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol" RELATED [ChEBI:] synonym: "4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cycloeucalenol" EXACT [KEGG COMPOUND:] synonym: "cycloleucalenol" RELATED [ChEBI:] synonym: "InChI=1/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNLTIZKNQDZEI-PGFZVWMDBB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:469-39-6 "CAS Registry Number" xref: KEGG COMPOUND:C02141 "KEGG COMPOUND" is_a: CHEBI:25872 ! pentacyclic triterpenoid is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:16654 name: (R)-4-dehydropantoic acid alt_id: CHEBI:10988 alt_id: CHEBI:18670 alt_id: CHEBI:329 synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4-dehydropantoate" RELATED [ChEBI:] synonym: "(R)-4-Dehydropantoate" RELATED [KEGG COMPOUND:] synonym: "(R)-4-dehydropantoic acid" EXACT [UniProt:] synonym: "[H]C(=O)C(C)(C)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVMPYIKTQSOMHA-KTSMJGPSDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01053 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18697 ! (R)-pantoic acid [Term] id: CHEBI:16655 name: 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine alt_id: CHEBI:11982 alt_id: CHEBI:1823 alt_id: CHEBI:20358 def: "A galactosamine oligosaccharide that has formula C14H21NO11." [] synonym: "2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine" RELATED [UniProt:] synonym: "C14H21NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13u,14-/m0/s1/f/h15,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGJWSVWTWEWBJ-ZOQGPYHRDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01310 "KEGG COMPOUND" is_a: CHEBI:22480 ! amino disaccharide is_a: CHEBI:22484 ! galactosamine oligosaccharide [Term] id: CHEBI:16656 name: tropinone alt_id: CHEBI:15270 alt_id: CHEBI:27159 alt_id: CHEBI:46048 alt_id: CHEBI:9760 def: "A tropane alkaloid that has formula C8H13NO." [] synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [IUPAC:] synonym: "1alphaH,5alphaH-tropan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "3-Tropanone" RELATED [KEGG COMPOUND:] synonym: "3-tropinone" RELATED [ChemIDplus:] synonym: "8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE" RELATED [PDBeChem:] synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "C8H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1CC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+" RELATED InChI [ChEBI:] synonym: "InChIKey=QQXLDOJGLXJCSE-KNVOCYPGBG" RELATED InChIKey [ChEBI:] synonym: "N-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "tropan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Tropinon" RELATED [ChemIDplus:] synonym: "Tropinone" EXACT [KEGG COMPOUND:] xref: Beilstein:1524439 "Beilstein Registry Number" xref: Beilstein:4658547 "Beilstein Registry Number" xref: ChemIDplus:532-24-1 "CAS Registry Number" xref: Gmelin:1568090 "Gmelin Registry Number" xref: KEGG COMPOUND:532-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C00783 "KEGG COMPOUND" xref: NIST Chemistry WebBook:532-24-1 "CAS Registry Number" xref: PDBeChem:TNE "PDBeChem" is_a: CHEBI:37332 ! tropane alkaloid [Term] id: CHEBI:16658 name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]s alt_id: CHEBI:14267 alt_id: CHEBI:24049 alt_id: CHEBI:5083 synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:] synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]" RELATED [ChEBI:] synonym: "Flavonol 3-O-D-xylosylglycoside" RELATED [KEGG COMPOUND:] synonym: "OCC1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04069 "KEGG COMPOUND" is_a: CHEBI:19946 ! xylosylglycoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:16659 name: D-glycerate alt_id: CHEBI:10999 alt_id: CHEBI:12985 alt_id: CHEBI:21027 def: "A glycerate that has formula C3H5O4." [] synonym: "(2R)-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1/fC3H5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBNPOMFGQQGHHO-SPSWBTMEDU" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6114954 "Beilstein Registry Number" xref: ChEBI:C00258 "KEGG COMPOUND" xref: Gmelin:1146853 "Gmelin Registry Number" is_a: CHEBI:33871 ! glycerate relationship: is_conjugate_base_of CHEBI:32398 ! D-glyceric acid [Term] id: CHEBI:16660 name: (S)-4-hydroxymandelonitrile alt_id: CHEBI:11053 alt_id: CHEBI:18759 alt_id: CHEBI:406 alt_id: CHEBI:41985 def: "A 4-hydroxymandelonitrile that has formula C8H7NO2." [] synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:] synonym: "alpha,4-Dihydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOOOPXDSCKBLFG-MRVPVSSYBZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H](C#N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:13093-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C03742 "KEGG COMPOUND" is_a: CHEBI:20411 ! 4-hydroxymandelonitriles [Term] id: CHEBI:16663 name: poly-cis-polyprenyl diphosphate alt_id: CHEBI:10634 alt_id: CHEBI:12839 alt_id: CHEBI:26175 is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:16664 name: albendazole alt_id: CHEBI:13751 alt_id: CHEBI:22286 alt_id: CHEBI:2545 def: "A benzimidazole that has formula C12H15N3O2S." [] synonym: "(5-(propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "5-(propylthio)-2-carbomethoxyaminobenzimidazole" RELATED [ChemIDplus:] synonym: "Albendazole" EXACT [KEGG COMPOUND:] synonym: "Albenza" RELATED [ChemIDplus:] synonym: "C12H15N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "Eskazole" RELATED [ChemIDplus:] synonym: "InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXHWSAZORRCQMX-YENFCIRVCU" RELATED InChIKey [ChEBI:] synonym: "methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate" RELATED [ChemIDplus:] synonym: "Proftril" RELATED [ChemIDplus:] synonym: "Valbazen" RELATED [ChemIDplus:] synonym: "Zentel" RELATED [ChemIDplus:] xref: Beilstein:752696 "Beilstein Registry Number" xref: ChemIDplus:54965-21-8 "CAS Registry Number" xref: KEGG COMPOUND:54965-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C01779 "KEGG COMPOUND" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:23003 ! carbamate ester [Term] id: CHEBI:16666 name: prephenic acid alt_id: CHEBI:26257 alt_id: CHEBI:45028 alt_id: CHEBI:8399 def: "A dicarboxylic acid that has formula C10H10O6." [] synonym: "(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid" RELATED [ChemIDplus:] synonym: "1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWMCUPFBRFMLH-YENFCIRVCM" RELATED InChIKey [ChEBI:] synonym: "OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "PREPHENIC ACID" EXACT [PDBeChem:] synonym: "Prephenic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:2698270 "Beilstein Registry Number" xref: ChemIDplus:126-49-8 "CAS Registry Number" xref: KEGG COMPOUND:126-49-8 "CAS Registry Number" xref: KEGG COMPOUND:C00254 "KEGG COMPOUND" xref: PDBeChem:PRE "PDBeChem" is_a: CHEBI:35692 ! dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:29934 ! prephenate(2-) [Term] id: CHEBI:16667 name: (4-hydroxyphenyl)acetonitrile alt_id: CHEBI:12015 alt_id: CHEBI:1875 alt_id: CHEBI:20420 def: "A hydroxynitrile that has formula C8H7NO." [] synonym: "(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "4-Hydroxybenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxybenzylcyanide" RELATED [ChemIDplus:] synonym: "4-hydroxyphenylacetic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxyphenylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AYKYOOPFBCOXSL-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC#N)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:14191-95-8 "CAS Registry Number" xref: ChemIDplus:1934470 "Beilstein Registry Number" xref: KEGG COMPOUND:14191-95-8 "CAS Registry Number" xref: KEGG COMPOUND:C03766 "KEGG COMPOUND" xref: NIST Chemistry WebBook:14191-95-8 "CAS Registry Number" is_a: CHEBI:24730 ! hydroxynitrile [Term] id: CHEBI:16668 name: hypotaurine alt_id: CHEBI:14429 alt_id: CHEBI:24760 alt_id: CHEBI:5839 def: "An aminosulfinic acid that has formula C2H7NO2S." [] synonym: "2-aminoethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoethanesulfinic acid" RELATED [KEGG COMPOUND:] synonym: "C2H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hypotaurine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=VVIUBCNYACGLLV-JLSKMEETCD" RELATED InChIKey [ChEBI:] synonym: "NCCS(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:300-84-5 "CAS Registry Number" xref: KEGG COMPOUND:300-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C00519 "KEGG COMPOUND" is_a: CHEBI:37794 ! aminosulfinic acid [Term] id: CHEBI:16669 name: 5-dehydro-2-deoxy-D-gluconate alt_id: CHEBI:12115 alt_id: CHEBI:2047 alt_id: CHEBI:20560 def: "A ketoaldonate that has formula C6H9O6." [] synonym: "2-deoxy-D-threo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "[H]C([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1/fC6H9O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCYNJPYWOSFBAT-NUAUQEPFDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03932 "KEGG COMPOUND" is_a: CHEBI:24961 ! ketoaldonate relationship: has_functional_parent CHEBI:18391 ! D-gluconate [Term] id: CHEBI:16670 name: peptide alt_id: CHEBI:14753 alt_id: CHEBI:25906 alt_id: CHEBI:7990 def: "Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid." [] synonym: "Peptid" RELATED [ChEBI:] synonym: "Peptide" EXACT [KEGG COMPOUND:] synonym: "peptide" EXACT [UniProt:] synonym: "peptides" EXACT IUPAC_NAME [IUPAC:] synonym: "peptido" RELATED [ChEBI:] synonym: "peptidos" RELATED [ChEBI:] xref: KEGG COMPOUND:C00012 "KEGG COMPOUND" is_a: CHEBI:33243 ! natural product relationship: has_part CHEBI:33708 ! amino-acid residue [Term] id: CHEBI:16671 name: 4-guanidinobutanal alt_id: CHEBI:11989 alt_id: CHEBI:1832 alt_id: CHEBI:20370 def: "A butanal that has formula C5H11N3O." [] synonym: "1-(4-oxobutyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Guanidinobutanal" EXACT [KEGG COMPOUND:] synonym: "C5H11N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/f/h6,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VCOFTLCIPLEZKE-AQZDLIGHCC" RELATED InChIKey [ChEBI:] synonym: "N-(4-oxobutyl)guanidine" RELATED [IUPAC:] synonym: "NC(=N)NCCCC=O" RELATED SMILES [ChEBI:] xref: Beilstein:14049-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C02647 "KEGG COMPOUND" is_a: CHEBI:22939 ! butanals [Term] id: CHEBI:16673 name: protochlorophyllide alt_id: CHEBI:14956 alt_id: CHEBI:26353 alt_id: CHEBI:8587 def: "A member of the protochlorophyllides that has formula C35H32MgN4O5." [] synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C(C(CCC(O)=O)=C/5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1/fC35H32N4O5.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QBPCOMNNISRCTC-JHZMZQKJDJ" RELATED InChIKey [ChEBI:] synonym: "Protochlorophyllide" EXACT [KEGG COMPOUND:] synonym: "protochlorophyllide a" RELATED [ChemIDplus:] synonym: "{3-[(21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" RELATED [IUPAC:] synonym: "{3-[(21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7511448 "Beilstein Registry Number" xref: ChemIDplus:20369-67-9 "CAS Registry Number" xref: KEGG COMPOUND:20369-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C02880 "KEGG COMPOUND" is_a: CHEBI:26354 ! protochlorophyllides [Term] id: CHEBI:16675 name: quinolinic acid alt_id: CHEBI:131911 alt_id: CHEBI:26418 alt_id: CHEBI:44529 alt_id: CHEBI:8663 def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "2,3-Pyridinedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C7H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-FLKJISBTCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cccnc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "pyridine-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "QUINOLINIC ACID" EXACT [PDBeChem:] synonym: "Quinolinic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:137110 "Beilstein Registry Number" xref: ChemIDplus:89-00-9 "CAS Registry Number" xref: Gmelin:201344 "Gmelin Registry Number" xref: KEGG COMPOUND:89-00-9 "CAS Registry Number" xref: KEGG COMPOUND:C03722 "KEGG COMPOUND" xref: PDBeChem:NTM "PDBeChem" is_a: CHEBI:36112 ! pyridinedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:46828 ! quinolinate(1-) [Term] id: CHEBI:166757 name: N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine alt_id: CHEBI:41546 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:16680 name: S-adenosyl-L-homocysteine alt_id: CHEBI:12741 alt_id: CHEBI:12759 alt_id: CHEBI:12761 alt_id: CHEBI:150800 alt_id: CHEBI:22034 alt_id: CHEBI:45495 alt_id: CHEBI:8945 def: "A homocysteine that has formula C14H20N6O5S." [] synonym: "AdoHcy" RELATED [ChEBI:] synonym: "C14H20N6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1/f/h23H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJUKTBDSGOFHSH-MMWARJLEDR" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(5'-adenosyl)-L-homocysteine" RELATED [ChEBI:] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]-L-homocysteine" RELATED [IUPAC:] synonym: "S-Adenosyl-L-homocysteine" EXACT [KEGG COMPOUND:] synonym: "S-ADENOSYL-L-HOMOCYSTEINE" EXACT [PDBeChem:] synonym: "S-Adenosylhomocysteine" RELATED [KEGG COMPOUND:] xref: Beilstein:99188 "Beilstein Registry Number" xref: ChemIDplus:979-92-0 "CAS Registry Number" xref: Gmelin:692100 "Gmelin Registry Number" xref: KEGG COMPOUND:979-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C00021 "KEGG COMPOUND" xref: PDBeChem:SAH "PDBeChem" is_a: CHEBI:24610 ! homocysteines [Term] id: CHEBI:16681 name: O-sinapoylglucaric acid alt_id: CHEBI:12697 alt_id: CHEBI:21973 alt_id: CHEBI:7702 synonym: "C17H20O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O-Sinapoylglucarate" RELATED [KEGG COMPOUND:] synonym: "O-sinapoylglucaric acid" EXACT [UniProt:] xref: KEGG COMPOUND:C02866 "KEGG COMPOUND" is_a: CHEBI:52782 ! O-acyl carbohydrate relationship: has_functional_parent CHEBI:15714 ! sinapic acid relationship: has_functional_parent CHEBI:17301 ! glucaric acid [Term] id: CHEBI:16682 name: N-acetyl-beta-alanine alt_id: CHEBI:12449 alt_id: CHEBI:21599 alt_id: CHEBI:7186 def: "A N-acetyl-amino acid that has formula C5H9NO3." [] synonym: "3-(acetylamino)propanoic acid" RELATED [IUPAC:] synonym: "3-acetamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJLLAWRMBZNPMO-HJYFZBQUCV" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-beta-alanine" EXACT [KEGG COMPOUND:] xref: Beilstein:1704093 "Beilstein Registry Number" xref: ChemIDplus:3025-95-4 "CAS Registry Number" xref: Gmelin:1317687 "Gmelin Registry Number" xref: KEGG COMPOUND:3025-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C01073 "KEGG COMPOUND" is_a: CHEBI:21575 ! N-acetyl-amino acid is_a: CHEBI:22823 ! beta-alanine derivative [Term] id: CHEBI:16683 name: 2,3,6-trihydroxypyridine alt_id: CHEBI:11411 alt_id: CHEBI:19301 alt_id: CHEBI:868 def: "A triihydroxypyridine that has formula C5H5NO3." [] synonym: "2,3,6-Trihydroxypyridine" EXACT [KEGG COMPOUND:] synonym: "C5H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJHZIOEJRCYHK-DEPUQRHOCW" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(O)c(O)n1" RELATED SMILES [ChEBI:] synonym: "pyridine-2,3,6-triol" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0475 "UM-BBD compID" xref: KEGG COMPOUND:C03458 "KEGG COMPOUND" xref: UM-BBD:39954-19-3 "CAS Registry Number" is_a: CHEBI:27120 ! triihydroxypyridine [Term] id: CHEBI:16684 name: atropine alt_id: CHEBI:13866 alt_id: CHEBI:22674 alt_id: CHEBI:24754 alt_id: CHEBI:2917 alt_id: CHEBI:545395 alt_id: CHEBI:606698 def: "A tropane alkaloid obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae." [] synonym: "(+,-)-tropyl tropate" RELATED [ChemIDplus:] synonym: "(+-)-atropine" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-hyoscyamine" RELATED [NIST Chemistry WebBook:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:] synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" RELATED [ChEBI:] synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [NIST Chemistry WebBook:] synonym: "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate" RELATED [IUPHAR:] synonym: "Atropin" RELATED [ChemIDplus:] synonym: "atropina" RELATED [ChEBI:] synonym: "Atropine" EXACT [KEGG COMPOUND:] synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "dl-Hyoscyamine" RELATED [KEGG COMPOUND:] synonym: "dl-tropyltropate" RELATED [ChemIDplus:] synonym: "InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?" RELATED InChI [ChEBI:] synonym: "InChIKey=RKUNBYITZUJHSG-SPUOUPEWBZ" RELATED InChIKey [ChEBI:] synonym: "tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tropine tropate" RELATED [ChemIDplus:] xref: Beilstein:1545928 "Beilstein Registry Number" xref: Beilstein:4236545 "Beilstein Registry Number" xref: ChemIDplus:51-55-8 "CAS Registry Number" xref: DrugBank:DB00572 "DrugBank" xref: KEGG COMPOUND:51-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C01479 "KEGG COMPOUND" xref: KEGG DRUG:D00113 "KEGG DRUG" xref: NIST Chemistry WebBook:51-55-8 "CAS Registry Number" is_a: CHEBI:36243 ! propanoate ester is_a: CHEBI:37332 ! tropane alkaloid relationship: has_functional_parent CHEBI:15884 ! tropine relationship: has_functional_parent CHEBI:30765 ! tropic acid relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:16685 name: 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid alt_id: CHEBI:12088 alt_id: CHEBI:2016 alt_id: CHEBI:20524 def: "A dihydroxypyridine that has formula C10H7NO7." [] synonym: "5-(3-carboxy-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C10H7NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/f/h13-15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATWKTZAAIUROID-ZBTMZKGKCW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04826 "KEGG COMPOUND" is_a: CHEBI:23793 ! dihydroxypyridine relationship: has_functional_parent CHEBI:16995 ! oxalic acid relationship: has_functional_parent CHEBI:28747 ! picolinic acid [Term] id: CHEBI:16687 name: procollagen 5-(D-galactosyloxy)-L-lysine alt_id: CHEBI:14889 alt_id: CHEBI:8440 is_a: CHEBI:51808 ! procollagen amino-acid residue [Term] id: CHEBI:16688 name: ecdysone alt_id: CHEBI:14205 alt_id: CHEBI:23889 alt_id: CHEBI:4741 def: "An ecdysteroid that has formula C27H44O6." [] synonym: "(22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ecdysone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPEZCKBFRMILAV-JMZLNJERBR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3604-87-3 "CAS Registry Number" xref: KEGG COMPOUND:C00477 "KEGG COMPOUND" is_a: CHEBI:23896 ! ecdysteroid hormone is_a: CHEBI:23897 ! ecdysteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36864 ! 25-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:16689 name: D-apiose alt_id: CHEBI:12911 alt_id: CHEBI:20908 alt_id: CHEBI:4099 def: "A tetrose that has formula C5H10O5." [] synonym: "3-C-(hydroxymethyl)-D-glycero-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-C-Hydroxymethyltetrose" RELATED [ChemIDplus:] synonym: "[H][C@](O)(C=O)C(O)(CO)CO" RELATED SMILES [ChEBI:] synonym: "Apiose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Api" RELATED [JCBN:] synonym: "D-Apiose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVGPOAXYRRIZMM-BYPYZUCNBK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:639-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C01488 "KEGG COMPOUND" is_a: CHEBI:26938 ! tetrose [Term] id: CHEBI:16690 name: guanosine 3'-diphosphate 5'-triphosphate alt_id: CHEBI:14378 alt_id: CHEBI:24446 alt_id: CHEBI:5566 is_a: CHEBI:37124 ! guanosine bisphosphate [Term] id: CHEBI:16691 name: dethiobiotin alt_id: CHEBI:14132 alt_id: CHEBI:23649 alt_id: CHEBI:4457 def: "An imidazolidinone that has formula C10H18N2O3." [] synonym: "6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1NC(=O)NC1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Desthiobiotin" RELATED [KEGG COMPOUND:] synonym: "Dethiobiotin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-MNZMCXTRCE" RELATED InChIKey [ChEBI:] xref: Beilstein:177518 "Beilstein Registry Number" xref: KEGG COMPOUND:533-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C01909 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:47857 ! ureas is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:16692 name: diphthamide residue alt_id: CHEBI:14757 alt_id: CHEBI:41889 alt_id: CHEBI:7994 synonym: "2'-[3-carboxamido-3-(trimethylammonio)propyl]-L-histidine" RELATED [RESID:] synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidyl" RELATED [ChEBI:] synonym: "C13H22N5O2" RELATED FORMULA [ChEBI:] synonym: "Peptide diphthamide" RELATED [KEGG COMPOUND:] synonym: "peptide diphthamide" RELATED [UniProt:] synonym: "{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:] xref: KEGG COMPOUND:C02872 "KEGG COMPOUND" xref: PDBeChem:DDE "PDBeChem" xref: RESID:AA0040 "RESID" is_a: CHEBI:33708 ! amino-acid residue relationship: is_conjugate_base_of CHEBI:57862 ! diphthamide(2+) residue relationship: is_substituent_group_from CHEBI:15949 ! diphthamide [Term] id: CHEBI:16693 name: ADP-D-glycero-D-manno-heptose alt_id: CHEBI:13223 alt_id: CHEBI:20842 alt_id: CHEBI:2343 def: "A ADP-glycero-D-manno-heptose that has formula C17H27N5O16P2." [] synonym: "[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-D-glycero-D-manno-heptose" EXACT [KEGG COMPOUND:] synonym: "C17H27N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1/f/h30,32H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KMSFWBYFWSKGGR-OCMKDDBBDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06397 "KEGG COMPOUND" is_a: CHEBI:20847 ! ADP-glycero-D-manno-heptose [Term] id: CHEBI:16694 name: 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one alt_id: CHEBI:12098 alt_id: CHEBI:2046 alt_id: CHEBI:20532 synonym: "(5S,6S)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" RELATED [KEGG COMPOUND:] synonym: "5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one" RELATED [KEGG COMPOUND:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJEJEUFVVGEVHG-NJGYIYPDBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1CC=C(O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04815 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15977 ! cyclohex-2-enone [Term] id: CHEBI:16695 name: UMP alt_id: CHEBI:13508 alt_id: CHEBI:13509 alt_id: CHEBI:27231 alt_id: CHEBI:46362 alt_id: CHEBI:46382 alt_id: CHEBI:47721 alt_id: CHEBI:9849 def: "A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase." [] synonym: "5'-UMP" RELATED [ChemIDplus:] synonym: "5'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'Uridylic acid" RELATED [KEGG COMPOUND:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJJCXFVJDGTHFX-UUVCVCPKDX" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "pU" RELATED [CBN:] synonym: "UMP" EXACT [KEGG COMPOUND:] synonym: "uridine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "Uridine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-phosphate" RELATED [ChemIDplus:] synonym: "uridine 5'-phosphoric acid" RELATED [ChemIDplus:] synonym: "Uridine monophosphate" RELATED [KEGG COMPOUND:] synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "uridylate" RELATED [ChEBI:] synonym: "Uridylic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:47486 "Beilstein Registry Number" xref: ChemIDplus:58-97-9 "CAS Registry Number" xref: Gmelin:310455 "Gmelin Registry Number" xref: KEGG COMPOUND:58-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C00105 "KEGG COMPOUND" xref: PDBeChem:U5PrF10 "PDBeChem" xref: PDBeChem:UrF10 "PDBeChem" is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:16696 name: 3-methylthiopropylamine alt_id: CHEBI:11862 alt_id: CHEBI:1609 alt_id: CHEBI:20142 synonym: "3-(methylsulfanyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(methylthio)-1-propanamine" RELATED [ChemIDplus:] synonym: "3-Methylthiopropanamine" RELATED [KEGG COMPOUND:] synonym: "3-methylthiopropylamine" EXACT [ChemIDplus:] synonym: "C4H11NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KKYSBGWCYXYOHA-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:1731211 "Beilstein Registry Number" xref: ChemIDplus:4104-45-4 "CAS Registry Number" xref: Gmelin:486042 "Gmelin Registry Number" xref: KEGG COMPOUND:C03354 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38933 ! 3-aminopropane-1-thiol relationship: has_functional_parent CHEBI:39870 ! propylamine [Term] id: CHEBI:16697 name: indan-1-ol alt_id: CHEBI:14436 alt_id: CHEBI:24788 alt_id: CHEBI:5891 def: "An alcohol that has formula C9H10O." [] synonym: "1-hydroxyhydrindene" RELATED [NIST Chemistry WebBook:] synonym: "1-indanol" RELATED [ChemIDplus:] synonym: "2,3-dihydro-1H-inden-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YIAPLDFPUUJILH-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Indan-1-ol" EXACT [KEGG COMPOUND:] synonym: "OC1CCc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:2042960 "Beilstein Registry Number" xref: ChemIDplus:6351-10-6 "CAS Registry Number" xref: Gmelin:131005 "Gmelin Registry Number" xref: KEGG COMPOUND:C01710 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6351-10-6 "CAS Registry Number" is_a: CHEBI:30879 ! alcohol relationship: has_parent_hydride CHEBI:37911 ! indane relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:16698 name: cyanamide alt_id: CHEBI:14036 alt_id: CHEBI:188898 alt_id: CHEBI:23418 alt_id: CHEBI:3967 alt_id: CHEBI:41585 def: "A nitrile that has formula CH2N2." [] synonym: "Carbodiimide" RELATED [KEGG COMPOUND:] synonym: "CH2N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "CYANAMIDE" EXACT [PDBeChem:] synonym: "Cyanamide" EXACT [KEGG COMPOUND:] synonym: "H2N-C#N" RELATED [ChEBI:] synonym: "InChI=1/CH2N2/c2-1-3/h2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XZMCDFZZKTWFGF-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "NC#N" RELATED SMILES [ChEBI:] synonym: "NH2CN" RELATED [ChEBI:] xref: ChEBI:c0597 "UM-BBD compID" xref: ChemIDplus:420-04-2 "CAS Registry Number" xref: Gmelin:784 "Gmelin Registry Number" xref: KEGG COMPOUND:420-04-2 "CAS Registry Number" xref: KEGG COMPOUND:C01566 "KEGG COMPOUND" xref: PDBeChem:CNN "PDBeChem" is_a: CHEBI:18379 ! nitrile relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:16699 name: 2-dehydro-3-deoxy-D-arabinonate alt_id: CHEBI:1054 alt_id: CHEBI:11545 alt_id: CHEBI:11553 alt_id: CHEBI:11554 alt_id: CHEBI:19524 alt_id: CHEBI:19525 alt_id: CHEBI:19531 def: "An arabinonate that has formula C5H7O5." [] synonym: "(4S)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-arabinonate" EXACT [KEGG COMPOUND:] synonym: "3-deoxy-D-glycero-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1/fC5H7O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-LTQUWRRCDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24961 ! ketoaldonate is_a: CHEBI:33764 ! arabinonates relationship: has_functional_parent CHEBI:16157 ! D-arabinonate relationship: is_conjugate_base_of CHEBI:1060 ! 2-dehydro-3-deoxy-D-arabinonic acid [Term] id: CHEBI:1670 name: 3-ureidoisobutyric acid def: "An ureidocarboxylic acid that has formula C5H10N2O3." [] synonym: "3-((aminocarbonyl)amino)-2-methylpropanoic acid" RELATED [ChemIDplus:] synonym: "3-carbamoylamino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ureidoisobutyrate" RELATED [KEGG COMPOUND:] synonym: "beta-UBA" RELATED [ChemIDplus:] synonym: "beta-ureidoisobutyric acid" RELATED [ChemIDplus:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/f/h7-8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHENTZNALBMCQD-XYLBUJMFCH" RELATED InChIKey [ChEBI:] xref: Beilstein:1768736 "Beilstein Registry Number" xref: ChemIDplus:2905-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C05100 "KEGG COMPOUND" is_a: CHEBI:49052 ! ureidocarboxylic acid [Term] id: CHEBI:16700 name: indican alt_id: CHEBI:14438 alt_id: CHEBI:5895 def: "An indolyl carbohydrate that has formula C14H17NO6." [] synonym: "1H-indol-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVARCVCWNFACQC-RKQHYHRCBQ" RELATED InChIKey [ChEBI:] synonym: "Indican" EXACT [KEGG COMPOUND:] synonym: "Indican, plant" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:487-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C08481 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:24821 ! indolyl carbohydrate [Term] id: CHEBI:16701 name: nucleoside 5'-phosphate alt_id: CHEBI:14674 alt_id: CHEBI:25603 alt_id: CHEBI:7650 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-5 of the ribose ring is mono-, di-, tri- or tetra-phosphorylated." [] synonym: "C5H9O6PR2" RELATED FORMULA [ChEBI:] synonym: "Nucleoside 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "nucleoside 5'-phosphates" RELATED [ChEBI:] synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01117 "KEGG COMPOUND" is_a: CHEBI:29075 ! mononucleotide relationship: is_conjugate_acid_of CHEBI:57867 ! nucleoside 5'-phosphate dianion [Term] id: CHEBI:16702 name: N-sulfo-D-glucosamine alt_id: CHEBI:12528 alt_id: CHEBI:7343 def: "A N-sulfoglucosamine that has formula C6H13NO8S." [] synonym: "2-deoxy-2-sulfoamino-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRDZVHCOEWJPOB-NJZQUYSEDG" RELATED InChIKey [ChEBI:] synonym: "N-Sulfo-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01075 "KEGG COMPOUND" is_a: CHEBI:21794 ! N-sulfoglucosamine [Term] id: CHEBI:16703 name: (2->6)-beta-D-fructan alt_id: CHEBI:10369 alt_id: CHEBI:10847 alt_id: CHEBI:10848 alt_id: CHEBI:171 alt_id: CHEBI:18522 alt_id: CHEBI:18523 alt_id: CHEBI:18524 alt_id: CHEBI:18525 alt_id: CHEBI:18526 alt_id: CHEBI:18527 alt_id: CHEBI:19387 alt_id: CHEBI:22762 def: "A fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units." [] synonym: "(2,6-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:] synonym: "(2,6-beta-D-fructosyl)n" RELATED [IUBMB:] synonym: "(2,6-beta-D-Fructosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "(2->6)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "2,6-beta-D-Fructan" RELATED [KEGG COMPOUND:] synonym: "beta-D-Fructan" RELATED [KEGG COMPOUND:] synonym: "beta-D-Levan" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFTFOHBYVDOAMH-XNOIKFDKBX" RELATED InChIKey [ChEBI:] synonym: "Levan" RELATED [ChemIDplus:] synonym: "Levan n" RELATED [KEGG COMPOUND:] synonym: "Polyfructose" RELATED [ChemIDplus:] xref: Beilstein:8194713 "Beilstein Registry Number" xref: ChemIDplus:9013-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C06215 "KEGG COMPOUND" is_a: CHEBI:28796 ! fructan relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:16704 name: uridine alt_id: CHEBI:15296 alt_id: CHEBI:261181 alt_id: CHEBI:27227 alt_id: CHEBI:46386 alt_id: CHEBI:9893 def: "A member of the uridines that has formula C9H12N2O6." [] synonym: "1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DRTQHJPVMGBUCF-XPECWITRDL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "Urd" RELATED [CBN:] synonym: "Uridin" RELATED [ChemIDplus:] synonym: "uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "URIDINE" EXACT [PDBeChem:] synonym: "Uridine" EXACT [KEGG COMPOUND:] xref: Beilstein:754904 "Beilstein Registry Number" xref: ChemIDplus:58-96-8 "CAS Registry Number" xref: Gmelin:397474 "Gmelin Registry Number" xref: KEGG COMPOUND:58-96-8 "CAS Registry Number" xref: KEGG COMPOUND:C00299 "KEGG COMPOUND" xref: PDBeChem:URI "PDBeChem" is_a: CHEBI:27242 ! uridines relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:16705 name: 6-aminopenicillanic acid alt_id: CHEBI:20705 alt_id: CHEBI:2172 def: "A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins; it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics." [] synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Aminopenicillamine acid" RELATED [ChemIDplus:] synonym: "6-Aminopenicillanate" RELATED [KEGG COMPOUND:] synonym: "6-Aminopenicillanic acid" EXACT [KEGG COMPOUND:] synonym: "6-Apa" RELATED [ChemIDplus:] synonym: "6-APA" RELATED [ChEBI:] synonym: "6-Aps" RELATED [ChemIDplus:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Aminopenicillanic acid" RELATED [ChemIDplus:] synonym: "C8H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHVIOIJCVXTGV-VDWNZTOXDW" RELATED InChIKey [ChEBI:] synonym: "Penicin" RELATED [ChemIDplus:] synonym: "Penin" RELATED [ChemIDplus:] synonym: "Phenacyl 6-aminopenicillinate" RELATED [ChemIDplus:] xref: Beilstein:15080 "Beilstein Registry Number" xref: Beilstein:959078 "Beilstein Registry Number" xref: ChemIDplus:551-16-6 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:14687482 "PubMed citation" xref: CiteXplore:1701026 "PubMed citation" xref: CiteXplore:6166603 "PubMed citation" xref: Gmelin:1876702 "Gmelin Registry Number" xref: KEGG COMPOUND:551-16-6 "CAS Registry Number" xref: KEGG COMPOUND:C02954 "KEGG COMPOUND" is_a: CHEBI:25865 ! penicillanic acids relationship: has_functional_parent CHEBI:37806 ! penicillanic acid [Term] id: CHEBI:16706 name: 2-iodophenol alt_id: CHEBI:11602 alt_id: CHEBI:1174 alt_id: CHEBI:19665 alt_id: CHEBI:475117 def: "A 2-halophenol that has formula C6H5IO." [] synonym: "2-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Iodophenol" EXACT [KEGG COMPOUND:] synonym: "2-Jodphenol" RELATED [ChEBI:] synonym: "C6H5IO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQDJTBPASNJQFQ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "o-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "o-Jodphenol" RELATED [ChEBI:] synonym: "Oc1ccccc1I" RELATED SMILES [ChEBI:] xref: ChemIDplus:1855300 "Beilstein Registry Number" xref: ChemIDplus:533-58-4 "CAS Registry Number" xref: Gmelin:406034 "Gmelin Registry Number" xref: KEGG COMPOUND:533-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C01874 "KEGG COMPOUND" xref: NIST Chemistry WebBook:533-58-4 "CAS Registry Number" is_a: CHEBI:24863 ! iodophenol is_a: CHEBI:53291 ! 2-halophenol [Term] id: CHEBI:16707 name: ferrocytochrome c2 alt_id: CHEBI:14254 alt_id: CHEBI:5041 synonym: "ferrocytochrome c2" EXACT [UniProt:] synonym: "Ferrocytochrome c2" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01000 "KEGG COMPOUND" is_a: CHEBI:16928 ! ferrocytochrome c is_a: CHEBI:38557 ! cytochrome c2 [Term] id: CHEBI:16708 name: adenine alt_id: CHEBI:13733 alt_id: CHEBI:22236 alt_id: CHEBI:2470 alt_id: CHEBI:40579 alt_id: CHEBI:479069 def: "A purine nucleobase that has formula C5H5N5." [] synonym: "6-Aminopurine" RELATED [KEGG COMPOUND:] synonym: "9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "A" RELATED [ChEBI:] synonym: "Ade" RELATED [CBN:] synonym: "Adenin" RELATED [NIST Chemistry WebBook:] synonym: "Adenine" EXACT [KEGG COMPOUND:] synonym: "ADENINE" EXACT [PDBeChem:] synonym: "C5H5N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h9H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GFFGJBXGBJISGV-KYDDBTJZCX" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] xref: Beilstein:608603 "Beilstein Registry Number" xref: ChemIDplus:73-24-5 "CAS Registry Number" xref: Gmelin:3903 "Gmelin Registry Number" xref: KEGG COMPOUND:73-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C00147 "KEGG COMPOUND" xref: NIST Chemistry WebBook:73-24-5 "CAS Registry Number" xref: PDBeChem:ADE "PDBeChem" is_a: CHEBI:20706 ! 6-aminopurine is_a: CHEBI:26386 ! purine nucleobase relationship: has_parent_hydride CHEBI:35589 ! 9H-purine [Term] id: CHEBI:16709 name: pyridoxine alt_id: CHEBI:14981 alt_id: CHEBI:26429 alt_id: CHEBI:408201 alt_id: CHEBI:8671 def: "A vitamin B6 that has formula C8H11NO3." [] synonym: "2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine" RELATED [ChEBI:] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline" RELATED [NIST Chemistry WebBook:] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol" RELATED [NIST Chemistry WebBook:] synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LXNHXLLTXMVWPM-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Pyridoxine" EXACT [KEGG COMPOUND:] synonym: "Pyridoxol" RELATED [KEGG COMPOUND:] synonym: "vitamin B6" RELATED [NIST Chemistry WebBook:] xref: Beilstein:139854 "Beilstein Registry Number" xref: ChemIDplus:65-23-6 "CAS Registry Number" xref: Gmelin:563676 "Gmelin Registry Number" xref: KEGG COMPOUND:65-23-6 "CAS Registry Number" xref: KEGG COMPOUND:C00314 "KEGG COMPOUND" xref: NIST Chemistry WebBook:65-23-6 "CAS Registry Number" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine [Term] id: CHEBI:167099 name: benzo[d]isothiazol-3-one def: "An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion." [] synonym: "1,2-benzisothiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Benzisothiazol-3(2H)-one" RELATED [ChemIDplus:] synonym: "1,2-Benzisothiazoline-3-one" RELATED [ChemIDplus:] synonym: "BIT" RELATED [ChEBI:] synonym: "C7H5NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMSMPAJRVJJAGA-FZOZFQFYCH" RELATED InChIKey [ChEBI:] synonym: "IPX" RELATED [ChemIDplus:] synonym: "O=c1[nH]sc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:119510 "Beilstein Registry Number" xref: ChemIDplus:2634-33-5 "CAS Registry Number" xref: CiteXplore:6446435 "PubMed citation" is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:16710 name: D-ribulose 1,5-bisphosphate alt_id: CHEBI:13017 alt_id: CHEBI:21087 alt_id: CHEBI:4242 def: "A ribulose phosphate that has formula C5H12O11P2." [] synonym: "1,5-di-O-phosphono-D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-di-O-phosphono-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-erythro-pentulose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribulose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribulose 1,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1/f/h9-10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YAHZABJORDUQGO-IVUJIXCHDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:24218-00-6 "CAS Registry Number" xref: KEGG COMPOUND:C01182 "KEGG COMPOUND" is_a: CHEBI:26573 ! ribulose phosphate relationship: has_functional_parent CHEBI:17173 ! D-ribulose [Term] id: CHEBI:16711 name: 4-hydroxybut-2-ynal alt_id: CHEBI:11992 alt_id: CHEBI:1835 alt_id: CHEBI:20373 def: "A ynal that has formula C4H4O2." [] synonym: "4-Hydroxy-2-butynal" RELATED [KEGG COMPOUND:] synonym: "4-hydroxybut-2-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C#CCO" RELATED SMILES [ChEBI:] synonym: "C4H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAPQYLWHUDXNHY-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:1699178 "Beilstein Registry Number" xref: KEGG COMPOUND:C02648 "KEGG COMPOUND" is_a: CHEBI:51720 ! ynal [Term] id: CHEBI:16712 name: (S)-3-sulfolactic acid alt_id: CHEBI:11050 alt_id: CHEBI:402 def: "A 3-sulfolactic acid that has formula C3H6O6S." [] synonym: "(2S)-2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-sulfolactate" RELATED [UniProt:] synonym: "(S)-3-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-RVONBLNBDH" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2441637 "Beilstein Registry Number" xref: KEGG COMPOUND:C11499 "KEGG COMPOUND" is_a: CHEBI:38023 ! 3-sulfolactic acid relationship: is_enantiomer_of CHEBI:48291 ! (R)-3-sulfolactic acid [Term] id: CHEBI:16713 name: 2-aminopteridine-4,7-diol alt_id: CHEBI:1000 alt_id: CHEBI:11508 alt_id: CHEBI:19453 def: "A dihydroxypteridine that has formula C6H5N5O2." [] synonym: "2-Amino-4,7-dihydroxypteridine" RELATED [KEGG COMPOUND:] synonym: "2-aminopteridine-4,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)/f/h12-13H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GLKCOBIIZKYKFN-BTGWMHDDCB" RELATED InChIKey [ChEBI:] synonym: "Isoxanthopterin" RELATED [KEGG COMPOUND:] synonym: "Nc1nc(O)c2ncc(O)nc2n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:529-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C03975 "KEGG COMPOUND" is_a: CHEBI:23792 ! dihydroxypteridine [Term] id: CHEBI:16714 name: codeine alt_id: CHEBI:106167 alt_id: CHEBI:127568 alt_id: CHEBI:14006 alt_id: CHEBI:23348 alt_id: CHEBI:361654 alt_id: CHEBI:3803 alt_id: CHEBI:553835 alt_id: CHEBI:569511 def: "A morphinane alkaloid that has formula C18H21NO3." [] synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol" RELATED [KEGG COMPOUND:] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Codein" RELATED [ChEBI:] synonym: "codeina" RELATED INN [ChEBI:] synonym: "codeine" RELATED INN [ChEBI:] synonym: "Codeine" EXACT [KEGG COMPOUND:] synonym: "codeine anhydrous" RELATED [DrugBank:] synonym: "Codicept" RELATED BRAND_NAME [DrugBank:] synonym: "Coducept" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG" RELATED InChIKey [ChEBI:] synonym: "l-codeine" RELATED [ChemIDplus:] synonym: "methylmorphine" RELATED [ChemIDplus:] synonym: "morphine 3-methyl ether" RELATED [ChemIDplus:] synonym: "morphine monomethyl ether" RELATED [ChemIDplus:] synonym: "morphine-3-methyl ether" RELATED [ChemIDplus:] synonym: "O(3)-methylmorphine" RELATED [ChemIDplus:] xref: Beilstein:5303198 "Beilstein Registry Number" xref: Beilstein:5768734 "Beilstein Registry Number" xref: Beilstein:94996 "Beilstein Registry Number" xref: ChemIDplus:76-57-3 "CAS Registry Number" xref: CiteXplore:2215478 "PubMed citation" xref: DrugBank:DB00318 "DrugBank" xref: Gmelin:232454 "Gmelin Registry Number" xref: KEGG COMPOUND:76-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C06174 "KEGG COMPOUND" xref: NIST Chemistry WebBook:76-57-3 "CAS Registry Number" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_functional_parent CHEBI:17303 ! morphine relationship: has_role CHEBI:35482 ! opioid analgesic [Term] id: CHEBI:16715 name: 1,5-anhydro-D-fructose alt_id: CHEBI:11175 alt_id: CHEBI:18942 alt_id: CHEBI:549 def: "An anhydrohexose that has formula C6H10O5." [] synonym: "1,5-anhydro-D-fructose" EXACT [ChEBI:] synonym: "1,5-Anhydro-D-fructose" EXACT [KEGG COMPOUND:] synonym: "1,5-anhydro-D-threo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4?,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLOLUFOLJIQDC-YSLANXFLBV" RELATED InChIKey [ChEBI:] synonym: "OCC1OCC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06485 "KEGG COMPOUND" is_a: CHEBI:22557 ! anhydrohexose [Term] id: CHEBI:16716 name: benzene alt_id: CHEBI:116832 alt_id: CHEBI:13876 alt_id: CHEBI:22703 alt_id: CHEBI:3025 alt_id: CHEBI:41187 def: "A six-carbon aromatic compound in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system." [] synonym: "[6]annulene" RELATED [NIST Chemistry WebBook:] synonym: "Benzen" RELATED [IUPAC:] synonym: "benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene" EXACT [ChEBI:] synonym: "Benzene" EXACT [KEGG COMPOUND:] synonym: "BENZENE" EXACT [PDBeChem:] synonym: "Benzine" RELATED [UM-BBD:] synonym: "Benzol" RELATED [ChemIDplus:] synonym: "benzole" RELATED [NIST Chemistry WebBook:] synonym: "Bicarburet of hydrogen" RELATED [ChemIDplus:] synonym: "c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C6H6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Coal naphtha" RELATED [ChemIDplus:] synonym: "cyclohexatriene" RELATED [UM-BBD:] synonym: "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UHOVQNZJYSORNB-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Mineral naphtha" RELATED [ChemIDplus:] synonym: "Phene" RELATED [ChemIDplus:] synonym: "phenyl hydride" RELATED [UM-BBD:] synonym: "Pyrobenzol" RELATED [ChemIDplus:] synonym: "Pyrobenzole" RELATED [ChemIDplus:] xref: Beilstein:969212 "Beilstein Registry Number" xref: ChemIDplus:71-43-2 "CAS Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: CiteXplore:16161967 "PubMed citation" xref: CiteXplore:18836923 "PubMed citation" xref: CiteXplore:6353911 "PubMed citation" xref: Gmelin:1671 "Gmelin Registry Number" xref: KEGG COMPOUND:71-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C01407 "KEGG COMPOUND" xref: NIST Chemistry WebBook:71-43-2 "CAS Registry Number" xref: PDBeChem:BNZ "PDBeChem" xref: UM-BBD:c0142 "UM-BBD compID" is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33842 ! aromatic annulene relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:16717 name: (2Z)-but-2-ene-1,2,3-tricarboxylic acid alt_id: CHEBI:11084 alt_id: CHEBI:18819 alt_id: CHEBI:456 def: "A tricarboxylic acid that has formula C7H8O6." [] synonym: "(2Z)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-but-2-ene-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(Z)-But-2-ene-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "alpha-Methyl-cis-aconitate" RELATED [ChemIDplus:] synonym: "alpha-Methylaconitate" RELATED [ChemIDplus:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C(O)=O)=C(/CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-2-Butene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-2-Methylaconitate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZLRKBHOBPTQV-ANUQIFAMDK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6061-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C04225 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:16718 name: (S)-reticuline alt_id: CHEBI:11070 alt_id: CHEBI:12412 alt_id: CHEBI:18800 alt_id: CHEBI:441 alt_id: CHEBI:499565 def: "A reticuline that has formula C19H23NO4." [] synonym: "(+)-reticuline" RELATED [ChEBI:] synonym: "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-reticuline" RELATED [ChEBI:] synonym: "(S)-Reticuline" EXACT [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLYRWXGMIUIHG-HNNXBMFYBI" RELATED InChIKey [ChEBI:] synonym: "L-(+)-Reticuline" RELATED [ChemIDplus:] synonym: "Reticline" RELATED [ChemIDplus:] xref: Beilstein:4299976 "Beilstein Registry Number" xref: Beilstein:95671 "Beilstein Registry Number" xref: ChemIDplus:485-19-8 "CAS Registry Number" xref: KEGG COMPOUND:C02105 "KEGG COMPOUND" is_a: CHEBI:26533 ! reticuline relationship: is_enantiomer_of CHEBI:17428 ! (R)-reticuline [Term] id: CHEBI:16719 name: (R)-pantolactone alt_id: CHEBI:11007 alt_id: CHEBI:18698 alt_id: CHEBI:18699 alt_id: CHEBI:351 def: "A butan-4-olide that has formula C6H10O3." [] synonym: "(3R)-3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone" RELATED [ChEBI:] synonym: "(3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone" RELATED [KEGG COMPOUND:] synonym: "(R)-pantolactone" EXACT [ChEBI:] synonym: "(R)-Pantolactone" EXACT [KEGG COMPOUND:] synonym: "(R)-pantoyl lactone" RELATED [ChEBI:] synonym: "(R)-Pantoyl lactone" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)COC(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SERHXTVXHNVDKA-BYPYZUCNBU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:599-04-2 "CAS Registry Number" xref: KEGG COMPOUND:C01012 "KEGG COMPOUND" is_a: CHEBI:22950 ! butan-4-olide relationship: has_functional_parent CHEBI:18697 ! (R)-pantoic acid [Term] id: CHEBI:16720 name: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate alt_id: CHEBI:11468 alt_id: CHEBI:11469 alt_id: CHEBI:19416 alt_id: CHEBI:980 def: "A glucosylglycerol phosphate that has formula C9H19O11P." [] synonym: "(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](CO)(COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PLJAVYDLNJODGD-FINQXVIMDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C10517 "KEGG COMPOUND" is_a: CHEBI:24286 ! glucosylglycerol phosphate [Term] id: CHEBI:16723 name: 4-methylthio-2-oxobutanoate alt_id: CHEBI:12029 alt_id: CHEBI:20451 def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O3S." [] synonym: "4-(methylsulfanyl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXFSQZDSUWACKX-AMHVWWHDCO" RELATED InChIKey [ChEBI:] xref: Beilstein:3662236 "Beilstein Registry Number" xref: ChEBI:C01180 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:33574 ! 4-methylthio-2-oxobutanoic acid [Term] id: CHEBI:16724 name: 4-hydroxybutyrate alt_id: CHEBI:12006 alt_id: CHEBI:20401 def: "A hydroxy monocarboxylic acid anion that has formula C4H7O3." [] synonym: "4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "gamma-hydroxybutyrate" RELATED [ChemIDplus:] synonym: "GHB" RELATED [ChemIDplus:] synonym: "InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1/fC4H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJZRECIVHVDYJC-PEBFBRNQCX" RELATED InChIKey [ChEBI:] synonym: "OCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3903887 "Beilstein Registry Number" xref: ChEBI:c0022 "UM-BBD compID" xref: ChEBI:C00989 "KEGG COMPOUND" xref: ChemIDplus:591-81-1 "CAS Registry Number" xref: DrugBank:591-81-1 "CAS Registry Number" xref: DrugBank:DB01440 "DrugBank" xref: Gmelin:1524032 "Gmelin Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_acid_of CHEBI:30830 ! 4-hydroxybutyric acid [Term] id: CHEBI:16725 name: 2,3-dihydroxy-p-cumic acid alt_id: CHEBI:884 def: "A dihydroxybenzoic acid that has formula C10H12O4." [] synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoic acid" RELATED [ChEBI:] synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxy-4-isopropylbenzoic acid" RELATED [ChEBI:] synonym: "2,3-Dihydroxy-p-cumate" RELATED [KEGG COMPOUND:] synonym: "4-isopropyl-o-pyrocatechuic acid" RELATED [ChEBI:] synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C(O)=O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHDLAGPONFNQMZ-NDKGDYFDCN" RELATED InChIKey [ChEBI:] xref: Beilstein:2722152 "Beilstein Registry Number" xref: KEGG COMPOUND:C06580 "KEGG COMPOUND" xref: UM-BBD:19420-61-2 "CAS Registry Number" is_a: CHEBI:23778 ! dihydroxybenzoic acid relationship: has_functional_parent CHEBI:28122 ! p-cumic acid relationship: is_conjugate_acid_of CHEBI:36647 ! 2,3-dihydroxy-p-cumate [Term] id: CHEBI:167256 name: 3-\{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol alt_id: CHEBI:41490 is_a: CHEBI:33853 ! phenols is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:167257 name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine alt_id: CHEBI:41525 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:16726 name: cyanidin 3-O-rutinoside chloride alt_id: CHEBI:14039 alt_id: CHEBI:23431 alt_id: CHEBI:3976 def: "An anthocyanin chloride that has formula C27H33ClO15." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Antirrhinin" RELATED [ChemIDplus:] synonym: "C27H33ClO15" RELATED FORMULA [ChEBI:] synonym: "C27H33O15.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [KEGG COMPOUND:] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [ChemIDplus:] synonym: "InChI=1/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1/fC27H31O15.Cl/h28-31H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZHXBNWNZIHIX-ZRAZAWHMDC" RELATED InChIKey [ChEBI:] synonym: "Keracyanin" RELATED [KEGG COMPOUND:] synonym: "Prunicyanin" RELATED [ChemIDplus:] synonym: "Sambucin" RELATED [ChemIDplus:] xref: ChemIDplus:18719-76-1 "CAS Registry Number" xref: KEGG COMPOUND:18719-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C04491 "KEGG COMPOUND" is_a: CHEBI:26587 ! rutinoside is_a: CHEBI:38698 ! anthocyanin chlorides relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) relationship: has_part CHEBI:28064 ! cyanidin 3-O-rutinoside [Term] id: CHEBI:16727 name: 3-maleylpyruvate(2-) alt_id: CHEBI:11845 alt_id: CHEBI:14562 alt_id: CHEBI:25126 def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." [] synonym: "(2Z)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)\\C=C/C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1-/fC7H4O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-PTLONKKADU" RELATED InChIKey [ChEBI:] xref: ChEBI:C02167 "KEGG COMPOUND" is_a: CHEBI:47941 ! 4,6-dioxohept-2-enedioate relationship: is_conjugate_base_of CHEBI:30859 ! 3-maleylpyruvic acid [Term] id: CHEBI:16728 name: 2-acyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11499 alt_id: CHEBI:11844 alt_id: CHEBI:1570 alt_id: CHEBI:17487 alt_id: CHEBI:19437 alt_id: CHEBI:19443 alt_id: CHEBI:20100 alt_id: CHEBI:984 alt_id: CHEBI:989 synonym: "1-Lysolecithin" RELATED [KEGG COMPOUND:] synonym: "1-Lysophosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "2-Acyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "2-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "2-Acylglycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C9H20NO7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04233 "KEGG COMPOUND" is_a: CHEBI:11502 ! 2-acylglycerophosphocholine relationship: is_conjugate_acid_of CHEBI:57875 ! 2-acyl-sn-glycero-3-phosphocholine betaine [Term] id: CHEBI:16729 name: formyl dihydrogen phosphate alt_id: CHEBI:5148 def: "An acyl phosphate that has formula CH3O5P." [] synonym: "(formyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "formic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "formyl dihydrogen phosphate" EXACT [IUPAC:] synonym: "Formyl phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVISEJUYYBUVNV-ICLDPWEWCH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02405 "KEGG COMPOUND" is_a: CHEBI:16826 ! acyl phosphate relationship: is_conjugate_acid_of CHEBI:14280 ! formyl phosphate(1-) [Term] id: CHEBI:16730 name: chloramphenicol 3-acetate alt_id: CHEBI:13966 alt_id: CHEBI:23107 alt_id: CHEBI:3604 def: "An acetate ester that has formula C13H14Cl2N2O6." [] synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "Chloramphenicol 3-acetate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=VVOIFRARHIZCJD-DFPFJBESDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03601 "KEGG COMPOUND" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:17698 ! chloramphenicol [Term] id: CHEBI:16731 name: cinnamaldehyde alt_id: CHEBI:13994 alt_id: CHEBI:181858 alt_id: CHEBI:23244 alt_id: CHEBI:3709 def: "A member of the cinnamaldehydes that has formula C9H8O." [] synonym: "3-phenylacrylaldehyde" RELATED [ChEBI:] synonym: "3-phenylprop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cinnamaldehyde" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHBH" RELATED InChIKey [ChEBI:] synonym: "O=C\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:104-55-2 "CAS Registry Number" xref: KEGG COMPOUND:C00903 "KEGG COMPOUND" is_a: CHEBI:23245 ! cinnamaldehydes [Term] id: CHEBI:16732 name: CDP-ethanolamine alt_id: CHEBI:13257 alt_id: CHEBI:13270 alt_id: CHEBI:20869 alt_id: CHEBI:3270 def: "A nucleotide-(amino alcohol)s that has formula C11H20N4O11P2." [] synonym: "5'-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CDP ethanolamine" RELATED [ChemIDplus:] synonym: "cytidine 5'-(trihydrogen diphosphate), P'-(2-aminoethyl) ester" RELATED [ChemIDplus:] synonym: "cytidine 5'-[3-(2-aminoethyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine diphosphate ethanolamine" RELATED [ChemIDplus:] synonym: "InChI=1/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1/f/h19,21H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WVIMUEUQJFPNDK-VRVFAUPADN" RELATED InChIKey [ChEBI:] synonym: "NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] xref: Beilstein:67058 "Beilstein Registry Number" xref: ChemIDplus:3036-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C00570 "KEGG COMPOUND" is_a: CHEBI:25604 ! nucleotide-(amino alcohol)s is_a: CHEBI:36711 ! phosphoethanolamine [Term] id: CHEBI:16733 name: D-alpha-amino acid alt_id: CHEBI:12909 alt_id: CHEBI:13625 alt_id: CHEBI:20906 alt_id: CHEBI:4097 synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-alpha-amino acid" EXACT [ChEBI:] synonym: "D-alpha-amino acids" RELATED [ChEBI:] synonym: "D-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Amino acid" RELATED [KEGG COMPOUND:] synonym: "D-amino acid" RELATED [UniProt:] xref: KEGG COMPOUND:C00405 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:16734 name: N-acetyl-D-tryptophan alt_id: CHEBI:12460 alt_id: CHEBI:201462 alt_id: CHEBI:21543 alt_id: CHEBI:7146 def: "A N-acetyl-D-amino acid that has formula C13H14N2O3." [] synonym: "(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZTHIGRZJZPRDV-AVPFZYDODR" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-tryptophan" EXACT [KEGG COMPOUND:] xref: Beilstein:89477 "Beilstein Registry Number" xref: ChemIDplus:2280-01-5 "CAS Registry Number" xref: KEGG COMPOUND:2280-01-5 "CAS Registry Number" xref: KEGG COMPOUND:C03137 "KEGG COMPOUND" is_a: CHEBI:21501 ! N-acetyl-D-amino acid is_a: CHEBI:47997 ! D-tryptophan derivative [Term] id: CHEBI:16735 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose alt_id: CHEBI:11984 alt_id: CHEBI:1825 alt_id: CHEBI:20360 def: "A (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate that has formula C14H21NO14S." [] synonym: "2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [ChEBI:] synonym: "[H]C1=C(O[C@@]([H])(OC2([H])[C@@]([H])(O)C([H])(COS(O)(=O)=O)O[C@@]([H])(O)[C@@]2([H])NC(C)=O)[C@@]([H])(O)C1([H])O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C14H21NO14S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5?,7?,8?,9?,10-,11?,13+,14-/m0/s1/f/h15,20,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJZTFINDCQRGP-NEQOJRGBDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04865 "KEGG COMPOUND" is_a: CHEBI:20361 ! (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate [Term] id: CHEBI:16737 name: creatinine alt_id: CHEBI:14029 alt_id: CHEBI:23406 alt_id: CHEBI:3910 def: "A lactam that has formula C4H7N3O." [] synonym: "1-methylglycocyamidine" RELATED [ChEBI:] synonym: "1-Methylglycocyamidine" RELATED [KEGG COMPOUND:] synonym: "2-imino-1-methylimidazolidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC(=O)NC1=N" RELATED SMILES [ChEBI:] synonym: "creatinina" RELATED [ChEBI:] synonym: "creatinine" EXACT [ChEBI:] synonym: "Creatinine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDRJAANPRJIHGJ-JYEHRPOACX" RELATED InChIKey [ChEBI:] synonym: "Kreatinin" RELATED [ChEBI:] xref: ChemIDplus:60-27-5 "CAS Registry Number" xref: KEGG COMPOUND:60-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C00791 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-27-5 "CAS Registry Number" is_a: CHEBI:24995 ! lactam is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:16919 ! creatine [Term] id: CHEBI:16738 name: 2,4-dichlorophenol alt_id: CHEBI:11440 alt_id: CHEBI:19350 alt_id: CHEBI:278714 alt_id: CHEBI:909 def: "A dichlorophenol that has formula C6H4Cl2O." [] synonym: "2,4-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFZWRUODUSTPEG-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:742467 "Beilstein Registry Number" xref: ChEBI:c0289 "UM-BBD compID" xref: ChemIDplus:120-83-2 "CAS Registry Number" xref: Gmelin:261170 "Gmelin Registry Number" xref: KEGG COMPOUND:120-83-2 "CAS Registry Number" xref: KEGG COMPOUND:C02625 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-83-2 "CAS Registry Number" is_a: CHEBI:23702 ! dichlorophenol [Term] id: CHEBI:16739 name: 2-furoate alt_id: CHEBI:11577 alt_id: CHEBI:19582 def: "A furancarboxylate that has formula C5H3O3." [] synonym: "[O-]C(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "C5H3O3" RELATED FORMULA [ChEBI:] synonym: "furan-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1/fC5H3O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMNDYUVBFMFKNZ-MTBIHGRJCU" RELATED InChIKey [ChEBI:] xref: Beilstein:1366018 "Beilstein Registry Number" xref: ChEBI:C01546 "KEGG COMPOUND" xref: Gmelin:326316 "Gmelin Registry Number" is_a: CHEBI:36056 ! furancarboxylate relationship: is_conjugate_base_of CHEBI:30845 ! 2-furoic acid [Term] id: CHEBI:16740 name: trans-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:27037 synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,2R)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydrobenzene-1,2-diol" RELATED [UniProt:] xref: Beilstein:3195290 "Beilstein Registry Number" xref: Gmelin:1866786 "Gmelin Registry Number" is_a: CHEBI:18887 ! cyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:16741 name: 4-(beta-D-glucosyloxy)benzoic acid alt_id: CHEBI:1776 alt_id: CHEBI:20294 synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSSDYIMYZONMBL-BJWLROEMDC" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03993 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:11935 ! 4-(beta-D-glucosyloxy)benzoate [Term] id: CHEBI:16742 name: orotic acid alt_id: CHEBI:25720 alt_id: CHEBI:44781 alt_id: CHEBI:7787 def: "A pyrimidinemonocarboxylic acid that has formula C5H4N2O4." [] synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXQPEWDEAKTCGB-BZTMKREHCW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Orotic acid" EXACT [KEGG COMPOUND:] synonym: "OROTIC ACID" EXACT [PDBeChem:] synonym: "Orotsaeure" RELATED [ChEBI:] synonym: "Uracil-6-carboxylic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:383901 "Beilstein Registry Number" xref: ChemIDplus:65-86-1 "CAS Registry Number" xref: Gmelin:101990 "Gmelin Registry Number" xref: KEGG COMPOUND:65-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C00295 "KEGG COMPOUND" xref: NIST Chemistry WebBook:65-86-1 "CAS Registry Number" xref: PDBeChem:ORO "PDBeChem" is_a: CHEBI:26447 ! pyrimidinemonocarboxylic acid relationship: has_functional_parent CHEBI:17568 ! uracil relationship: is_conjugate_acid_of CHEBI:30839 ! orotate [Term] id: CHEBI:16743 name: D-tagatose 1,6-bisphosphate alt_id: CHEBI:13024 alt_id: CHEBI:21096 synonym: "1,6-di-O-phosphono-D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "D-lyxo-hex-2-ulose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24970 ! ketohexose bisphosphate relationship: has_functional_parent CHEBI:16443 ! D-tagatose [Term] id: CHEBI:16744 name: pregna-4,9(11)-diene-3,20-dione alt_id: CHEBI:14878 alt_id: CHEBI:26229 alt_id: CHEBI:8383 def: "A 20-oxo steroid that has formula C21H28O2." [] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCXMRSLFWMMCAS-WRJHFWDFBP" RELATED InChIKey [ChEBI:] synonym: "pregna-4,9(11)-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregna-4,9(11)-diene-3,20-dione" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04084 "KEGG COMPOUND" is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:16746 name: 1,2,3,5-tetrahydroxybenzene alt_id: CHEBI:11133 alt_id: CHEBI:18857 alt_id: CHEBI:480 def: "A benzenetetrol that has formula C6H6O4." [] synonym: "1,2,3,5-Tetrahydroxybenzene" EXACT [KEGG COMPOUND:] synonym: "1,2,3,5-tetrahydroxybenzene" EXACT [UniProt:] synonym: "benzene-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDJUHLUBPADHNP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:634-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C03743 "KEGG COMPOUND" is_a: CHEBI:22706 ! benzenetetrol [Term] id: CHEBI:16747 name: 4-methylene-L-glutamine alt_id: CHEBI:12027 alt_id: CHEBI:1900 alt_id: CHEBI:20446 def: "A L-glutamine derivative that has formula C6H10N2O3." [] synonym: "(2S)-2-amino-4-carbamoylpent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylene-L-glutamine" EXACT [KEGG COMPOUND:] synonym: "4-methylidene-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1/f/h10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVQXWMPODOBRM-JAQAGAHBDT" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(=C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01109 "KEGG COMPOUND" is_a: CHEBI:24317 ! L-glutamine derivative [Term] id: CHEBI:16748 name: ferricytochrome b1 alt_id: CHEBI:14237 alt_id: CHEBI:14244 alt_id: CHEBI:5024 synonym: "Ferricytochrome b1" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00995 "KEGG COMPOUND" is_a: CHEBI:38550 ! cytochrome b1 is_a: CHEBI:5022 ! ferricytochrome b [Term] id: CHEBI:16749 name: 1-phosphatidyl-1D-myo-inositol alt_id: CHEBI:11280 alt_id: CHEBI:11283 alt_id: CHEBI:11291 alt_id: CHEBI:11292 alt_id: CHEBI:19086 alt_id: CHEBI:19088 alt_id: CHEBI:677 alt_id: CHEBI:679 synonym: "(3-Phosphatidyl)-1-D-inositol" RELATED [KEGG COMPOUND:] synonym: "1,2-diacyl-sn-glycero(3)phospho(1)-D-myo-inositol" RELATED [IUPAC:] synonym: "1-(3-sn-phosphatidyl)-D-myo-inositol" RELATED [IUPAC:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "1-phosphatidyl-1D-myo-inositol" EXACT [UniProt:] synonym: "1-Phosphatidyl-D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H17O13PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Phosphatidyl-1D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "phosphoinositide" RELATED [IUPAC:] synonym: "PtdIns" RELATED [IUPAC:] xref: KEGG COMPOUND:C01194 "KEGG COMPOUND" is_a: CHEBI:28874 ! phosphatidylinositols relationship: is_conjugate_acid_of CHEBI:57880 ! 1-phosphatidyl-1D-myo-inositol(1-) [Term] id: CHEBI:16750 name: guanosine alt_id: CHEBI:14375 alt_id: CHEBI:24444 alt_id: CHEBI:42840 alt_id: CHEBI:42847 alt_id: CHEBI:471737 alt_id: CHEBI:5564 def: "A member of the guanosines that has formula C10H13N5O5." [] synonym: "2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "C10H13N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Guanosin" RELATED [ChEBI:] synonym: "guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine" EXACT [KEGG COMPOUND:] synonym: "Guo" RELATED [CBN:] synonym: "InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h14H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NYHBQMYGNKIUIF-LORQHGITDX" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:625911 "Beilstein Registry Number" xref: ChemIDplus:118-00-3 "CAS Registry Number" xref: Gmelin:55323 "Gmelin Registry Number" xref: KEGG COMPOUND:118-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C00387 "KEGG COMPOUND" is_a: CHEBI:24458 ! guanosines relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:16751 name: inulobiose alt_id: CHEBI:14459 alt_id: CHEBI:24855 alt_id: CHEBI:5943 def: "A glycosyl glycoside that has formula C12H22O11." [] synonym: "1-O-beta-D-Fructo-furanosyl-D-fructose" RELATED [ChemIDplus:] synonym: "1-O-beta-D-fructofuranosyl-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "beta-D-fructofuranosyl-(2->1)-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-fructosyl-2,1-alpha-D-fructose" RELATED [IUBMB:] synonym: "InChI=1/C11H20O10/c12-1-4(14)7(16)8(17)5(15)3-20-11-10(19)9(18)6(2-13)21-11/h4,6-14,16-19H,1-3H2/t4-,6-,7-,8-,9-,10+,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPMCTJNYSBBNPK-CKWVLFJBBP" RELATED InChIKey [ChEBI:] synonym: "Inulobiose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:470-58-6 "CAS Registry Number" xref: KEGG COMPOUND:C01711 "KEGG COMPOUND" is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:16752 name: erythro-5-phosphonooxy-L-lysine alt_id: CHEBI:12163 alt_id: CHEBI:20627 alt_id: CHEBI:2122 def: "A O-phosphoamino acid that has formula C6H15N2O6P." [] synonym: "(2S,5R)-2,6-diamino-5-(phosphonooxy)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-5-phosphonooxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Phosphonooxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C6H15N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1/f/h9,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLPXLNNUXMDSPG-VRKKPWSNDZ" RELATED InChIKey [ChEBI:] synonym: "NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03366 "KEGG COMPOUND" is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:16753 name: pantetheine alt_id: CHEBI:14734 alt_id: CHEBI:25843 alt_id: CHEBI:7913 def: "A member of the pantetheines that has formula C11H22N2O4S." [] synonym: "(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNXZGRMVNNHPCA-YQZSICJADC" RELATED InChIKey [ChEBI:] synonym: "Pantetheine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:496-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C00831 "KEGG COMPOUND" is_a: CHEBI:25845 ! pantetheines [Term] id: CHEBI:16754 name: 4-carboxymethyl-3-methylbut-2-en-1,4-olide alt_id: CHEBI:11970 alt_id: CHEBI:1798 alt_id: CHEBI:20328 def: "A 5-oxo-2-furylacetic acid that has formula C7H8O4." [] synonym: "(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylmuconolactone" RELATED [KEGG COMPOUND:] synonym: "3-methylmuconolactone" RELATED [ChEBI:] synonym: "4-Carboxymethyl-3-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "5-carboxymethyl-4-methylfuran-2(5H)-one" RELATED [ChEBI:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)OC1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEVIPDDAUJTCF-FZOZFQFYCY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04558 "KEGG COMPOUND" is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid [Term] id: CHEBI:16755 name: chenodeoxycholic acid alt_id: CHEBI:23094 alt_id: CHEBI:3588 alt_id: CHEBI:3593 alt_id: CHEBI:363221 alt_id: CHEBI:504691 def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." [] synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "7alpha-hydroxylithocholic acid" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "anthropodeoxycholic acid" RELATED [ChemIDplus:] synonym: "anthropodesoxycholic acid" RELATED [ChemIDplus:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CDCA" RELATED [IUPHAR:] synonym: "chenic acid" RELATED [ChemIDplus:] synonym: "Chenix" RELATED [ChemIDplus:] synonym: "Chenodeoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "Chenodiol" RELATED [KEGG COMPOUND:] synonym: "gallodesoxycholic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-ONAQWCKTDY" RELATED InChIKey [ChEBI:] xref: Beilstein:3219887 "Beilstein Registry Number" xref: ChemIDplus:474-25-9 "CAS Registry Number" xref: KEGG COMPOUND:474-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C02528 "KEGG COMPOUND" xref: KEGG DRUG:D00163 "KEGG DRUG" xref: LIPID MAPS:LMST04010032 "LIPID MAPS instance" is_a: CHEBI:23775 ! dihydroxy-5beta-cholanic acid is_a: CHEBI:3098 ! bile acid relationship: is_conjugate_acid_of CHEBI:36234 ! chenodeoxycholate [Term] id: CHEBI:16758 name: 3-dehydrocarnitine alt_id: CHEBI:11779 alt_id: CHEBI:1485 alt_id: CHEBI:19995 def: "A 3-oxo monocarboxylic acid that has formula C7H14NO3." [] synonym: "3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [ChEBI:] synonym: "3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydrocarnitine" EXACT [KEGG COMPOUND:] synonym: "C7H14NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1/fC7H14NO3/h10H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOWULSFLVIUDH-SZXAPDDQCR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:10457-99-5 "CAS Registry Number" xref: KEGG COMPOUND:C02636 "KEGG COMPOUND" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:17126 ! carnitine relationship: has_functional_parent CHEBI:3424 ! carnitinium [Term] id: CHEBI:16759 name: lauroyl-[acyl-carrier protein] alt_id: CHEBI:14189 alt_id: CHEBI:4677 alt_id: CHEBI:6394 synonym: "C12H23OSR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "Dodecanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "dodecanoyl-[acyl-carrier protein]" RELATED [UniProt:] synonym: "Dodecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "Lauroyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05223 "KEGG COMPOUND" is_a: CHEBI:16018 ! acyl-[acyl-carrier protein] relationship: has_part CHEBI:32359 ! lauroyl group [Term] id: CHEBI:16760 name: phenanthrene-3,4-diol alt_id: CHEBI:14776 alt_id: CHEBI:19887 alt_id: CHEBI:25954 alt_id: CHEBI:8053 def: "A phenanthrenediol that has formula C14H10O2." [] synonym: "3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "3,4-Dihydroxyphenanthrene" RELATED [KEGG COMPOUND:] synonym: "3,4-phenanthrenediol" RELATED [ChemIDplus:] synonym: "C14H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLZZZVKAURTHCP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Morphol" RELATED [ChemIDplus:] synonym: "Oc1ccc2ccc3ccccc3c2c1O" RELATED SMILES [ChEBI:] synonym: "phenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenanthrene-3,4-diol" EXACT [KEGG COMPOUND:] xref: Beilstein:2266540 "Beilstein Registry Number" xref: ChemIDplus:478-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C03164 "KEGG COMPOUND" xref: UM-BBD:c0435 "UM-BBD compID" is_a: CHEBI:37453 ! phenanthrenediol [Term] id: CHEBI:16761 name: ADP alt_id: CHEBI:114275 alt_id: CHEBI:120136 alt_id: CHEBI:13222 alt_id: CHEBI:22244 alt_id: CHEBI:2342 alt_id: CHEBI:40553 alt_id: CHEBI:456216 def: "A purine ribonucleoside 5'-diphosphate that has formula C10H15N5O10P2." [] synonym: "5'-adenylphosphoric acid" RELATED [ChemIDplus:] synonym: "adenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "ADENOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "ADP" EXACT [KEGG COMPOUND:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "H3adp" RELATED [IUPAC:] synonym: "InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XTWYTFMLZFPYCI-PMDNFNIXDW" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:67722 "Beilstein Registry Number" xref: ChemIDplus:58-64-0 "CAS Registry Number" xref: COMe:MOL000173 "COMe" xref: DrugBank:DB03431 "DrugBank" xref: Gmelin:88452 "Gmelin Registry Number" xref: KEGG COMPOUND:20398-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C00008 "KEGG COMPOUND" xref: PDBeChem:ADP "PDBeChem" is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate [Term] id: CHEBI:16762 name: ferrocytochrome b1 alt_id: CHEBI:14250 alt_id: CHEBI:5036 synonym: "Ferrocytochrome b1" EXACT [KEGG COMPOUND:] synonym: "ferrocytochrome b1" EXACT [UniProt:] xref: KEGG COMPOUND:C00998 "KEGG COMPOUND" is_a: CHEBI:38550 ! cytochrome b1 is_a: CHEBI:5034 ! ferrocytochrome b [Term] id: CHEBI:16763 name: 2-oxobutanoate alt_id: CHEBI:11636 alt_id: CHEBI:19741 alt_id: CHEBI:613700 def: "A 2-oxo monocarboxylic acid anion that has formula C4H5O3." [] synonym: "2-ketobutyrate" RELATED [UM-BBD:] synonym: "2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketobutyrate" RELATED [UM-BBD:] synonym: "alpha-oxobutyrate" RELATED [UM-BBD:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYEYBOSBBBHJIV-TZWAVNMPCY" RELATED InChIKey [ChEBI:] xref: Beilstein:3601760 "Beilstein Registry Number" xref: ChEBI:C00109 "KEGG COMPOUND" xref: ChEBI:c0360 "UM-BBD compID" xref: Gmelin:899148 "Gmelin Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:30831 ! 2-oxobutanoic acid [Term] id: CHEBI:16764 name: 2'-deoxy-5-methyl-5'-cytidylic acid alt_id: CHEBI:12145 alt_id: CHEBI:14110 alt_id: CHEBI:20610 alt_id: CHEBI:40181 alt_id: CHEBI:4403 def: "A 2'-deoxycytidine phosphate that has formula C10H16N3O7P." [] synonym: "2'-deoxy-5-methyl-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxy-5-methylcytidine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "5-Methyldeoxycytidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H16N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "Deoxy-5-methylcytidylate" RELATED [KEGG COMPOUND:] synonym: "Deoxy-5-methylcytidylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h16-17H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGDVNLHBCKWZDA-VVAHTBKFDJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2498-41-1 "CAS Registry Number" xref: KEGG COMPOUND:C03495 "KEGG COMPOUND" xref: PDBeChem:5CM "PDBeChem" is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:37092 ! 2'-deoxycytidine phosphate [Term] id: CHEBI:16765 name: tryptamine alt_id: CHEBI:100442 alt_id: CHEBI:15274 alt_id: CHEBI:27161 alt_id: CHEBI:46157 alt_id: CHEBI:9767 def: "An aminoalkylindole that has formula C10H12N2." [] synonym: "1H-indole-3-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1H-INDOL-3-YL)ETHANAMINE" RELATED [PDBeChem:] synonym: "2-(3-indolyl)ethylamine" RELATED [ChemIDplus:] synonym: "3-(2-Aminoethyl)indole" RELATED [KEGG COMPOUND:] synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=APJYDQYYACXCRM-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "NCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "Tryptamine" EXACT [KEGG COMPOUND:] xref: Beilstein:125513 "Beilstein Registry Number" xref: ChemIDplus:61-54-1 "CAS Registry Number" xref: Gmelin:603448 "Gmelin Registry Number" xref: KEGG COMPOUND:61-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C00398 "KEGG COMPOUND" xref: NIST Chemistry WebBook:61-54-1 "CAS Registry Number" xref: PDBeChem:TSS "PDBeChem" is_a: CHEBI:18000 ! aralkylamine is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:38631 ! aminoalkylindole is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:16766 name: 4-carboxymethyl-4-methylbut-2-en-1,4-olide alt_id: CHEBI:11971 alt_id: CHEBI:1799 alt_id: CHEBI:20329 alt_id: CHEBI:20448 def: "A 5-oxo-2-furylacetic acid that has formula C7H8O4." [] synonym: "(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxymethyl-4-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "4-methylmuconolactone" RELATED [ChEBI:] synonym: "4-Methylmuconolactone" RELATED [KEGG COMPOUND:] synonym: "5-carboxymethyl-5-methylfuran-2(5H)-one" RELATED [ChEBI:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(CC(O)=O)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIKLRROSHXQNFN-FZOZFQFYCT" RELATED InChIKey [ChEBI:] xref: ChEBI:c0209 "UM-BBD compID" xref: KEGG COMPOUND:C04559 "KEGG COMPOUND" is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid [Term] id: CHEBI:16767 name: 3,4-dichloroaniline alt_id: CHEBI:11688 alt_id: CHEBI:1371 alt_id: CHEBI:19872 def: "A dichloroaniline having the two chloro-substituents at the 3- and 4-positions." [] synonym: "1-amino-3,4-dichlorobenzene" RELATED [ChemIDplus:] synonym: "3,4-DCA" RELATED [ChemIDplus:] synonym: "3,4-Dichloranilin" RELATED [ChemIDplus:] synonym: "3,4-dichloraniline" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dichloroaniline" EXACT [KEGG COMPOUND:] synonym: "3,4-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "4,5-dichloroaniline" RELATED [ChemIDplus:] synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SDYWXFYBZPNOFX-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "m,p-dichloroaniline" RELATED [ChemIDplus:] synonym: "Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] xref: Beilstein:636837 "Beilstein Registry Number" xref: ChemIDplus:95-76-1 "CAS Registry Number" xref: Gmelin:602350 "Gmelin Registry Number" xref: KEGG COMPOUND:95-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C02791 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-76-1 "CAS Registry Number" is_a: CHEBI:23696 ! dichloroaniline relationship: has_functional_parent CHEBI:35290 ! 1,2-dichlorobenzene relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:16768 name: mycothiol alt_id: CHEBI:14626 alt_id: CHEBI:25440 alt_id: CHEBI:7040 def: "A pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "1-D-myo-inositol-2-(N-acetyl-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "1-D-myo-inositol-2-(N-acetyl-S-((3,7,8-trimethyl-4,6-dioxo-1,5-diazabicyclo(3.3.0)octa-2,7-dien-2-yl)methyl)-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "1-O-(2'-[N-acetyl-L-cysteinyl]amido-2'-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol" RELATED [ChEBI:] synonym: "1-O-(2-[N-acetyl-L-cysteinyl]amido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol" RELATED [IUBMB:] synonym: "1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" RELATED [IUBMB:] synonym: "1-O-[2-[[(2R)-2-(acetylamino)-3-mercapto-1-oxopropyl]amino]-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" RELATED [ChEBI:] synonym: "1-O-{2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol" RELATED [IUPAC:] synonym: "AcCys-GlcN-Ins" RELATED [ChEBI:] synonym: "C17H30N2O12S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1/f/h18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=MQBCDKMPXVYCGO-ZXVSWFQWDH" RELATED InChIKey [ChEBI:] synonym: "MSH" RELATED [ChEBI:] synonym: "Mycothiol" EXACT [KEGG COMPOUND:] xref: Beilstein:9308053 "Beilstein Registry Number" xref: KEGG COMPOUND:C06717 "KEGG COMPOUND" is_a: CHEBI:25441 ! mycothiols is_a: CHEBI:37449 ! 2-deoxy-alpha-D-glucoside relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:16769 name: 2-oxoglutaramate alt_id: CHEBI:11637 alt_id: CHEBI:19746 def: "A 2-oxo monocarboxylic acid anion that has formula C5H6NO4." [] synonym: "5-amino-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketoglutaramate" RELATED [ChemIDplus:] synonym: "C5H6NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1/fC5H6NO4/h6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COJBGNAUUSNXHX-WMJKMTKHCL" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C00940 "KEGG COMPOUND" xref: ChemIDplus:18465-19-5 "CAS Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:35908 ! glutaramate relationship: is_conjugate_base_of CHEBI:30882 ! 2-oxoglutaramic acid [Term] id: CHEBI:16770 name: N(5)-(L-1-carboxyethyl)-L-ornithine alt_id: CHEBI:12654 alt_id: CHEBI:21841 alt_id: CHEBI:7392 def: "A N(5)-acyl-L-ornithine that has formula C8H16N2O4." [] synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEGCDQUOHKYOQM-GMTRQDBNDK" RELATED InChIKey [ChEBI:] synonym: "N(5)-[(1S)-1-carboxyethyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N5-(L-1-Carboxyethyl)-L-ornithine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04210 "KEGG COMPOUND" is_a: CHEBI:17339 ! N(5)-acyl-L-ornithine [Term] id: CHEBI:16771 name: adenosine 5'-phosphoramidate alt_id: CHEBI:13737 alt_id: CHEBI:22246 alt_id: CHEBI:2477 synonym: "adenosine 5'-(hydrogen phosphoramidate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-phosphoramidate" EXACT [KEGG COMPOUND:] synonym: "C10H15N6O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1/f/h19H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LDEMREUBLBGZBO-CAUZFFRIDM" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:6154-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C03851 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:16772 name: xylitol 5-phosphate alt_id: CHEBI:10079 alt_id: CHEBI:15329 alt_id: CHEBI:27340 alt_id: CHEBI:42125 def: "A xylitol phosphate that has formula C5H13O8P." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-xylitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-MFVPJPELDK" RELATED InChIKey [ChEBI:] synonym: "Xylitol 5-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02895 "KEGG COMPOUND" is_a: CHEBI:22295 ! alditol 5-phosphate is_a: CHEBI:27341 ! xylitol phosphate relationship: has_functional_parent CHEBI:17151 ! xylitol [Term] id: CHEBI:16773 name: trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide alt_id: CHEBI:10708 alt_id: CHEBI:12861 alt_id: CHEBI:27045 def: "A 2-chloro-4-carboxymethylenebut-2-en-1,4-olide that has formula C6H3ClO4." [] synonym: "(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-ZHJZXZFFDD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C1OC(=O)C(Cl)=C/1" RELATED SMILES [ChEBI:] synonym: "trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [ChEBI:] synonym: "trans-2-Chlorodienelactone" RELATED [KEGG COMPOUND:] synonym: "trans-2-chlorodienelactone" RELATED [ChEBI:] xref: ChEBI:c0291 "UM-BBD compID" xref: KEGG COMPOUND:22752-93-8 "CAS Registry Number" xref: KEGG COMPOUND:C04729 "KEGG COMPOUND" is_a: CHEBI:23140 ! chlorodienelactone is_a: CHEBI:38122 ! 2-chloro-4-carboxymethylenebut-2-en-1,4-olide relationship: has_functional_parent CHEBI:38107 ! trans-4-carboxymethylenebut-2-en-4-olide [Term] id: CHEBI:16774 name: (2-cis,6-trans)-farnesol alt_id: CHEBI:11485 alt_id: CHEBI:1282 alt_id: CHEBI:19514 def: "A farnesol that has formula C15H26O." [] synonym: "(2-cis,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,6E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(Z,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus:] synonym: "(Z,E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "2-cis,6-trans-Farnesol" RELATED [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "cis,trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-PVMFERMNBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1723038 "Beilstein Registry Number" xref: ChemIDplus:3790-71-4 "CAS Registry Number" xref: KEGG COMPOUND:3790-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C03220 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3790-71-4 "CAS Registry Number" is_a: CHEBI:28600 ! farnesol [Term] id: CHEBI:16775 name: 3-aci-nitropropanoic acid alt_id: CHEBI:11751 alt_id: CHEBI:1673 alt_id: CHEBI:19955 def: "A 3-nitropropanoic acid that has formula C3H5NO4." [] synonym: "3-(hydroxynitrorylidene)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[hydroxy(oxido)imino]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aci-Nitoropropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-aci-Nitropropanoate" RELATED [KEGG COMPOUND:] synonym: "3-aci-nitropropanoic acid" EXACT [UniProt:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/f/h5,7H/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSLGQYKPBZRHI-CJYHSPFWDH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\C=[N+](/O)[O-]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03071 "KEGG COMPOUND" is_a: CHEBI:16348 ! 3-nitropropanoic acid [Term] id: CHEBI:167751 name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine alt_id: CHEBI:41498 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:16776 name: tabersonine alt_id: CHEBI:15192 alt_id: CHEBI:20636 alt_id: CHEBI:9387 def: "An alkaloid ester that has formula C21H24N2O2." [] synonym: "(5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester" RELATED [ChemIDplus:] synonym: "[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C21H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNGGIPWAZSFKCN-ACRUOGEOBF" RELATED InChIKey [ChEBI:] synonym: "methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate" RELATED [ChEBI:] synonym: "methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tabersonin" RELATED [ChemIDplus:] synonym: "Tabersonine" EXACT [KEGG COMPOUND:] xref: Beilstein:50163 "Beilstein Registry Number" xref: ChemIDplus:4429-63-4 "CAS Registry Number" xref: KEGG COMPOUND:4429-63-4 "CAS Registry Number" xref: KEGG COMPOUND:C09244 "KEGG COMPOUND" is_a: CHEBI:38481 ! alkaloid ester is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:16777 name: berbamunine alt_id: CHEBI:13892 alt_id: CHEBI:22752 alt_id: CHEBI:3064 def: "An isoquinolinol that has formula C36H40N2O6." [] synonym: "(1S)-1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Berbamunine" EXACT [KEGG COMPOUND:] synonym: "C36H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDABVSXGAMFQQH-XZWHSSHBBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:485-18-7 "CAS Registry Number" xref: KEGG COMPOUND:C05177 "KEGG COMPOUND" is_a: CHEBI:22750 ! benzylisoquinoline alkaloid is_a: CHEBI:24923 ! isoquinolinol is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline [Term] id: CHEBI:16778 name: apigenin 7-O-beta-D-glucoside alt_id: CHEBI:12252 alt_id: CHEBI:20780 alt_id: CHEBI:2282 alt_id: CHEBI:545924 alt_id: CHEBI:563636 alt_id: CHEBI:582067 alt_id: CHEBI:583194 alt_id: CHEBI:583751 def: "A beta-D-glucoside that has formula C21H20O10." [] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-O-beta-D-glucosyl-5,7,4'-trihydroxyflavone" RELATED [UniProt:] synonym: "7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "apigenin 7-O-beta-D-glucoside" EXACT [ChemIDplus:] synonym: "Apigenin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Apigetrin" RELATED [KEGG COMPOUND:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cosmetin" RELATED [KEGG COMPOUND:] synonym: "Cosmosiin" RELATED [KEGG COMPOUND:] synonym: "Cosmosioside" RELATED [ChemIDplus:] synonym: "InChI=1/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMOUJOKENFFTPU-QNDFHXLGBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:578-74-5 "CAS Registry Number" xref: KEGG COMPOUND:578-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C04608 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:18388 ! apigenin relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug [Term] id: CHEBI:167781 name: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine alt_id: CHEBI:41499 is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:16780 name: N-(6-aminohexanoyl)-6-aminohexanoate alt_id: CHEBI:12433 alt_id: CHEBI:21473 alt_id: CHEBI:7092 def: "A carboxylic acid anion that has formula C12H23N2O3." [] synonym: "6-(6-aminohexanamido)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[(6-aminohexanoyl)amino]hexanoate" RELATED [IUPAC:] synonym: "C12H23N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p-1/fC12H23N2O3/h14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWENLYKHSZCPRD-RRCWKIIRCR" RELATED InChIKey [ChEBI:] synonym: "N-(6-Aminohexanoyl)-6-aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "NCCCCCC(=O)NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01255 "KEGG COMPOUND" is_a: CHEBI:29067 ! carboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:49255 ! N-(6-aminohexanoyl)-6-aminohexanoic acid [Term] id: CHEBI:16782 name: (S)-2-hydroxyglutarate(2-) alt_id: CHEBI:11036 alt_id: CHEBI:18738 def: "A (S)-2-hydroxyglutaric acid that has formula C5H6O5." [] synonym: "(2S)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1/fC5H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-SPOZWKFGDO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5257108 "Beilstein Registry Number" xref: ChEBI:C03196 "KEGG COMPOUND" is_a: CHEBI:11596 ! 2-hydroxyglutarate(2-) is_a: CHEBI:32797 ! (S)-2-hydroxyglutaric acid relationship: is_enantiomer_of CHEBI:15801 ! (R)-2-hydroxyglutarate(2-) [Term] id: CHEBI:16783 name: 1D-myo-inositol 1,3,4,5-tetrakisphosphate alt_id: CHEBI:11350 alt_id: CHEBI:11360 alt_id: CHEBI:130379 alt_id: CHEBI:19188 alt_id: CHEBI:808 def: "A myo-inositol tetrakisphosphate that has formula C6H16O18P4." [] synonym: "1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,3,4,5-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "1D-myo-inositol 1,3,4,5-tetrakisphosphate" EXACT [ChEBI:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4,5-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h9-10,12-13,15-16,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CIPFCGZLFXVXBG-TYXIIKRODG" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,3,4,5-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4342568 "Beilstein Registry Number" xref: KEGG COMPOUND:C01272 "KEGG COMPOUND" is_a: CHEBI:25449 ! myo-inositol tetrakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:16784 name: 6beta-hydroxy-17beta-estradiol alt_id: CHEBI:12238 alt_id: CHEBI:20762 alt_id: CHEBI:2242 alt_id: CHEBI:476528 def: "A 6beta-hydroxy steroid that has formula C18H24O3." [] synonym: "6beta-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "6beta-hydroxyestradiol-17beta" RELATED [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "estra-1,3,5(10)-triene-3,6beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZZRQURPSRWTLG-UXCAXZQLBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03935 "KEGG COMPOUND" xref: LIPID MAPS:LMST02010031 "LIPID MAPS instance" is_a: CHEBI:36851 ! 6beta-hydroxy steroid relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:16785 name: diisopropyl hydrogen phosphate alt_id: CHEBI:14167 alt_id: CHEBI:23797 alt_id: CHEBI:4599 def: "A dialkyl phosphate that has formula C6H15O4P." [] synonym: "C6H15O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OP(O)(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "diisopropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diisopropyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Diisopropylphosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WZPMZMCZAGFKOC-QDQILVOLCA" RELATED InChIKey [ChEBI:] synonym: "Phosphoric acid, bis(1-methylethyl) ester" RELATED [ChemIDplus:] xref: ChemIDplus:1611-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C03113 "KEGG COMPOUND" is_a: CHEBI:16648 ! dialkyl phosphate [Term] id: CHEBI:16786 name: vestitone alt_id: CHEBI:15307 alt_id: CHEBI:27284 alt_id: CHEBI:9972 def: "An isoflavanone that has formula C16H14O5." [] synonym: "(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQCJOKYOIJVEFN-ZDUSSCGKBN" RELATED InChIKey [ChEBI:] synonym: "Vestitone" EXACT [KEGG COMPOUND:] xref: ChemIDplus:66211-83-4 "CAS Registry Number" xref: KEGG COMPOUND:66211-83-4 "CAS Registry Number" xref: KEGG COMPOUND:C00786 "KEGG COMPOUND" is_a: CHEBI:38741 ! isoflavanones [Term] id: CHEBI:16787 name: 1-phospho-alpha-D-glucuronic acid alt_id: CHEBI:11294 alt_id: CHEBI:19090 alt_id: CHEBI:681 def: "A D-glucuronic acid 1-phosphate that has formula C6H11O10P." [] synonym: "1-O-phosphono-alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phospho-alpha-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "1-phospho-alpha-D-glucuronic acid" EXACT [UniProt:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1/f/h10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-KIJVUWRODH" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01195 "KEGG COMPOUND" is_a: CHEBI:33886 ! glucuronic acids is_a: CHEBI:35145 ! D-glucuronic acid 1-phosphate relationship: has_functional_parent CHEBI:42717 ! alpha-D-glucuronic acid [Term] id: CHEBI:167879 name: 4-(\{4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol alt_id: CHEBI:41583 is_a: CHEBI:33853 ! phenols is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:16788 name: CMP-N-acyl-beta-neuraminic acid alt_id: CHEBI:13277 alt_id: CHEBI:20876 alt_id: CHEBI:3279 synonym: "C19H28N4O16PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CMP-N-acylneuraminate" RELATED [UniProt:] synonym: "CMP-N-acylneuraminate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01064 "KEGG COMPOUND" is_a: CHEBI:20878 ! CMP-sugar [Term] id: CHEBI:16789 name: D-lyxose alt_id: CHEBI:12995 alt_id: CHEBI:21047 alt_id: CHEBI:4204 def: "A lyxose that has formula C5H10O5." [] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Lyx" RELATED [JCBN:] synonym: "D-lyxo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Lyxose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-UOWFLXDJBW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1114-34-7 "CAS Registry Number" xref: KEGG COMPOUND:C00476 "KEGG COMPOUND" is_a: CHEBI:25097 ! lyxose relationship: is_enantiomer_of CHEBI:28480 ! L-lyxose [Term] id: CHEBI:16790 name: 15,16-dihydrobiliverdin alt_id: CHEBI:11325 alt_id: CHEBI:41866 alt_id: CHEBI:757 synonym: "15,16-Dihydrobiliverdin" EXACT [KEGG COMPOUND:] synonym: "15,16-Dihydrobiliverdin IXalpha" RELATED [KEGG COMPOUND:] synonym: "8,12-bis(2-carboxyethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CC2=N\\C(=C/c3[nH]c(\\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C" RELATED SMILES [ChEBI:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQHDSLZHMAUUQK-XINHWIGVDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:137429-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C11630 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17033 ! biliverdin [Term] id: CHEBI:16791 name: vinorine alt_id: CHEBI:15310 alt_id: CHEBI:9989 def: "An acetate ester that has formula C21H22N2O2." [] synonym: "22-norajmala-1,19-dien-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3([H])N(C\\C1=C\\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34" RELATED SMILES [ChEBI:] synonym: "C21H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18-,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLDVMRAEPFQOSD-PCTANZRLBT" RELATED InChIKey [ChEBI:] synonym: "Vinorine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C11807 "KEGG COMPOUND" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:28462 ! ajmaline [Term] id: CHEBI:16792 name: oxidized Photinus luciferin alt_id: CHEBI:14711 alt_id: CHEBI:25744 alt_id: CHEBI:44633 alt_id: CHEBI:7829 def: "A Photinus luciferin that has formula C10H6N2O2S2." [] synonym: "2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJVOROULKOMTKG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2nc(sc2c1)C1=NC(=O)CS1" RELATED SMILES [ChEBI:] synonym: "Oxidized Photinus luciferin" EXACT [KEGG COMPOUND:] xref: Beilstein:919274 "Beilstein Registry Number" xref: KEGG COMPOUND:C03797 "KEGG COMPOUND" is_a: CHEBI:17165 ! Photinus luciferin relationship: has_role CHEBI:25747 ! oxidized luciferins [Term] id: CHEBI:16793 name: mercury(2+) alt_id: CHEBI:13370 alt_id: CHEBI:25199 alt_id: CHEBI:25200 alt_id: CHEBI:49640 alt_id: CHEBI:5714 def: "A mercury cation that has formula Hg." [] synonym: "[Hg++]" RELATED SMILES [ChEBI:] synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hg(2+)" RELATED [IUPAC:] synonym: "Hg2+" RELATED [KEGG COMPOUND:] synonym: "InChI=1/Hg/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQPIGGFYSBELGY-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "mercuric ion" RELATED [ChEBI:] synonym: "MERCURY (II) ION" RELATED [PDBeChem:] synonym: "mercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) ion" RELATED [ChEBI:] synonym: "mercury(II)" RELATED [ChEBI:] synonym: "mercury(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) cation" RELATED [ChEBI:] xref: ChEBI:c0096 "UM-BBD compID" xref: KEGG COMPOUND:C00703 "KEGG COMPOUND" xref: PDBeChem:HG "PDBeChem" is_a: CHEBI:25197 ! mercury cation is_a: CHEBI:25213 ! metal cation is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:16794 name: scopolamine alt_id: CHEBI:15066 alt_id: CHEBI:26610 alt_id: CHEBI:9056 def: "A propanoate ester that has formula C17H21NO4." [] synonym: "(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate" RELATED [ChEBI:] synonym: "6,7-Epoxytropine tropate" RELATED [ChemIDplus:] synonym: "6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate" RELATED [ChemIDplus:] synonym: "alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester" RELATED [ChemIDplus:] synonym: "C17H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Hyoscine" RELATED [ChemIDplus:] synonym: "InChI=1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STECJAGHUSJQJN-FWXGHANABA" RELATED InChIKey [ChEBI:] synonym: "Scopolamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:51-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C01851 "KEGG COMPOUND" is_a: CHEBI:36243 ! propanoate ester is_a: CHEBI:37332 ! tropane alkaloid [Term] id: CHEBI:16795 name: L-threo-3-phenylserine alt_id: CHEBI:13067 alt_id: CHEBI:21401 alt_id: CHEBI:6336 def: "A serine derivative that has formula C9H11NO3." [] synonym: "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(betaS)-beta-hydroxy-L-phenylalanine" RELATED [JCBN:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHVGNTVUSQUXPS-IDEDITGIDP" RELATED InChIKey [ChEBI:] synonym: "L-threo-3-Phenylserine" EXACT [KEGG COMPOUND:] synonym: "L-threo-beta-phenylserine" RELATED [ChEBI:] synonym: "N[C@@H]([C@@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03290 "KEGG COMPOUND" is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:16796 name: melatonin alt_id: CHEBI:103012 alt_id: CHEBI:14577 alt_id: CHEBI:25180 alt_id: CHEBI:6730 def: "An acetamide that has formula C13H16N2O2." [] synonym: "5-methoxy-N-acetyltryptamine" RELATED [ChemIDplus:] synonym: "C13H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]cc(CCNC(C)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=DRLFMBDRBRZALE-YHMJCDSICX" RELATED InChIKey [ChEBI:] synonym: "Melatonin" EXACT [KEGG COMPOUND:] synonym: "melatonine" RELATED [ChEBI:] synonym: "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(5-methoxyindol-3-yl)ethyl]acetamide" RELATED [NIST Chemistry WebBook:] synonym: "N-Acetyl-5-methoxytryptamine" RELATED [KEGG COMPOUND:] xref: Beilstein:205542 "Beilstein Registry Number" xref: ChemIDplus:73-31-4 "CAS Registry Number" xref: DrugBank:DB01065 "DrugBank" xref: KEGG COMPOUND:73-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C01598 "KEGG COMPOUND" xref: NIST Chemistry WebBook:73-31-4 "CAS Registry Number" is_a: CHEBI:22160 ! acetamides is_a: CHEBI:27162 ! tryptamines relationship: has_functional_parent CHEBI:16765 ! tryptamine relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:16797 name: 1-methylnicotinamide alt_id: CHEBI:11267 alt_id: CHEBI:18635 alt_id: CHEBI:213559 alt_id: CHEBI:646 synonym: "1-Methylnicotinamide" EXACT [KEGG COMPOUND:] synonym: "3-(Aminocarbonyl)-1-methylpyridinium" RELATED [ChemIDplus:] synonym: "3-carbamoyl-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1cccc(c1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1/fC7H9N2O/h8H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHMAVIPBRSVRG-CYEQNLIZCP" RELATED InChIKey [ChEBI:] synonym: "N(1)-Methylnicotinamide" RELATED [ChemIDplus:] synonym: "Trigonellinamide" RELATED [ChemIDplus:] xref: ChemIDplus:3106-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C02918 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17154 ! nicotinamide [Term] id: CHEBI:16799 name: 16alpha-hydroxy steroid alt_id: CHEBI:11333 alt_id: CHEBI:13584 alt_id: CHEBI:19165 alt_id: CHEBI:778 synonym: "16alpha-hydroxy steroids" RELATED [ChEBI:] synonym: "16alpha-hydroxysteroid" RELATED [UniProt:] synonym: "16alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01090 "KEGG COMPOUND" is_a: CHEBI:36840 ! 16-hydroxy steroid [Term] id: CHEBI:168 name: (-)-dihydrocarvone def: "A dihydrocarvone that has formula C10H16O." [] synonym: "(1S,4S)-Dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "(1S,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5S)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2S,5S)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-IUCAKERBBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2413504 "Beilstein Registry Number" xref: KEGG COMPOUND:C11415 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090039 "LIPID MAPS instance" is_a: CHEBI:23733 ! dihydrocarvone relationship: is_enantiomer_of CHEBI:154 ! (+)-dihydrocarvone [Term] id: CHEBI:16802 name: sedoheptulose alt_id: CHEBI:15071 alt_id: CHEBI:20903 alt_id: CHEBI:26622 alt_id: CHEBI:9080 def: "A ketoheptose that has formula C7H14O7." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "altro-Heptulose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Altro-2-heptulose" RELATED [ChemIDplus:] synonym: "D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-sedoheptulose" RELATED [IUBMB:] synonym: "InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNZZMHEPUFJNZ-SHUUEZRQBR" RELATED InChIKey [ChEBI:] synonym: "Sedoheptulose" EXACT [KEGG COMPOUND:] synonym: "Volemulose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:3019-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C02076 "KEGG COMPOUND" is_a: CHEBI:33949 ! ketoheptose [Term] id: CHEBI:16803 name: N-acetylanthranilate alt_id: CHEBI:12465 alt_id: CHEBI:21602 alt_id: CHEBI:7194 synonym: "2-(acetylamino)benzoate" RELATED [ChEBI:] synonym: "2-acetamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1/fC9H8NO3/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSACCXVHEVWNMX-ILGQVUDXCX" RELATED InChIKey [ChEBI:] synonym: "N-Acetylanthranilate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06332 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:36555 ! N-acetylanthranilic acid [Term] id: CHEBI:16804 name: (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:11019 alt_id: CHEBI:126905 alt_id: CHEBI:18716 alt_id: CHEBI:363 alt_id: CHEBI:364 def: "A benzyltetrahydroisoquinoline that has formula C16H17N." [] synonym: "(R,S)-Tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:] synonym: "(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:] synonym: "1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinoline" RELATED [ChemIDplus:] synonym: "1BnTIQ" RELATED [ChemIDplus:] synonym: "C16H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1Cc2ccccc2C(Cc2ccccc2)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YRYCIFUZSUMAAY-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "rac-(1R)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:19716-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C05201 "KEGG COMPOUND" is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline [Term] id: CHEBI:16805 name: [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid alt_id: CHEBI:11197 alt_id: CHEBI:18972 alt_id: CHEBI:577 def: "An imidazolyl carboxylic acid that has formula C10H15N2O9P." [] synonym: "1-(5-phosphoribosyl)imidazol-4-ylacetic acid" RELATED [UniProt:] synonym: "1-(5-Phosphoribosyl)imidazole-4-acetate" RELATED [KEGG COMPOUND:] synonym: "[1-(5-phosphoribofuranosyl)imidazol-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10?/m1/s1/f/h13,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDQUQBHPMYFYMX-CJESROCLDI" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)OC([C@@H]1O)n1cnc(CC(O)=O)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04437 "KEGG COMPOUND" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:38307 ! imidazolyl carboxylic acid [Term] id: CHEBI:16806 name: xanthine-8-carboxylate alt_id: CHEBI:15319 alt_id: CHEBI:27318 def: "A purinecarboxylate that has formula C6H3N4O4." [] synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "C6H3N4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1/fC6H3N4O4/h7,9-10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRZJGNXBSRQZGM-ZNGHZJCJCW" RELATED InChIKey [ChEBI:] xref: ChEBI:C03314 "KEGG COMPOUND" is_a: CHEBI:38668 ! purinecarboxylate relationship: has_functional_parent CHEBI:15318 ! xanthine relationship: is_conjugate_base_of CHEBI:30881 ! xanthine-8-carboxylic acid [Term] id: CHEBI:16807 name: S(6)-acetyldihydrolipoamide alt_id: CHEBI:12738 alt_id: CHEBI:22029 alt_id: CHEBI:8940 def: "A S-substituted dihydrolipoamide that has formula C10H19NO2S2." [] synonym: "6-S-Acetyldihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "C10H19NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SC(CCS)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARGXEXVCHMNAQU-QMLCPYSLCS" RELATED InChIKey [ChEBI:] synonym: "S-[6-amino-6-oxo-1-(2-sulfanylethyl)hexyl] ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-acetyldihydrolipoamide" RELATED [UniProt:] synonym: "S-Acetyldihydrolipoamide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01136 "KEGG COMPOUND" is_a: CHEBI:23750 ! S-substituted dihydrolipoamide [Term] id: CHEBI:16808 name: 2-dehydro-D-gluconate alt_id: CHEBI:1066 alt_id: CHEBI:11559 alt_id: CHEBI:19539 alt_id: CHEBI:58512 alt_id: CHEBI:59504 def: "Conjugate base of 2-dehydro-D-gluconic acid." [] synonym: "2-Dehydro-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "2-dehydro-D-gluconate" EXACT [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-QEBAAXMFDX" RELATED InChIKey [ChEBI:] xref: Beilstein:3907127 "Beilstein Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:18391 ! D-gluconate relationship: is_conjugate_base_of CHEBI:27469 ! 2-dehydro-D-gluconic acid [Term] id: CHEBI:16809 name: D-glucose 6-sulfate alt_id: CHEBI:12969 alt_id: CHEBI:21003 alt_id: CHEBI:4171 def: "A monosaccharide sulfate that has formula C6H12O9S." [] synonym: "6-O-sulfo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glucose 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 6-sulfate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCUVLMCXSDWQQC-HYSBLWPCDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02827 "KEGG COMPOUND" is_a: CHEBI:24589 ! monosaccharide sulfate relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:16810 name: 2-oxoglutarate(2-) alt_id: CHEBI:11638 alt_id: CHEBI:19748 alt_id: CHEBI:217468 def: "An oxo dicarboxylate that has formula C5H4O5." [] synonym: "2-ketoglutarate" RELATED [ChEBI:] synonym: "2-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopentanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "[O-]C(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "alpha-ketoglutarate" RELATED [ChEBI:] synonym: "C5H4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2/fC5H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXRSRHYNQIFN-ZUKFPDKECD" RELATED InChIKey [ChEBI:] xref: Beilstein:3664503 "Beilstein Registry Number" xref: ChEBI:C00026 "KEGG COMPOUND" xref: ChemIDplus:64-15-3 "CAS Registry Number" xref: Gmelin:602479 "Gmelin Registry Number" is_a: CHEBI:36147 ! oxo dicarboxylate relationship: has_functional_parent CHEBI:30921 ! glutarate(2-) relationship: has_role CHEBI:23357 ! cofactor relationship: is_conjugate_base_of CHEBI:30916 ! 2-oxoglutarate(1-) [Term] id: CHEBI:16811 name: methionine alt_id: CHEBI:104002 alt_id: CHEBI:14590 alt_id: CHEBI:25229 alt_id: CHEBI:6829 def: "A sulfur-containing amino acid that has formula C5H11NO2S." [] synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [JCBN:] synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Hmet" RELATED [IUPAC:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-QDQILVOLCH" RELATED InChIKey [ChEBI:] synonym: "Methionin" RELATED [ChEBI:] synonym: "methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "methionine" EXACT [ChEBI:] synonym: "methionine" EXACT [UniProt:] synonym: "Methionine" EXACT [KEGG COMPOUND:] synonym: "metionina" RELATED [ChEBI:] xref: Beilstein:636185 "Beilstein Registry Number" xref: ChEBI:c0094 "UM-BBD compID" xref: ChemIDplus:59-51-8 "CAS Registry Number" xref: Gmelin:3117 "Gmelin Registry Number" xref: KEGG COMPOUND:C01733 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-51-8 "CAS Registry Number" is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_part CHEBI:50332 ! 2-(methylsulfanyl)ethyl group relationship: is_conjugate_acid_of CHEBI:32644 ! methioninate relationship: is_conjugate_base_of CHEBI:32646 ! methioninium [Term] id: CHEBI:16812 name: (S,S)-butane-2,3-diol alt_id: CHEBI:11023 alt_id: CHEBI:18805 alt_id: CHEBI:445 def: "A butanediol that has formula C4H10O2." [] synonym: "(2S,3S)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-(+)-2,3-butanediol" RELATED [NIST Chemistry WebBook:] synonym: "(S,S)-2,3-Butanediol" RELATED [KEGG COMPOUND:] synonym: "(S,S)-2,3-Butylene glycol" RELATED [KEGG COMPOUND:] synonym: "(S,S)-Butane-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWBTYPJTUOEWEK-IMJSIDKUBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1718899 "Beilstein Registry Number" xref: ChemIDplus:19132-06-0 "CAS Registry Number" xref: Gmelin:600810 "Gmelin Registry Number" xref: KEGG COMPOUND:19132-06-0 "CAS Registry Number" xref: KEGG COMPOUND:C03046 "KEGG COMPOUND" xref: NIST Chemistry WebBook:19132-06-0 "CAS Registry Number" is_a: CHEBI:22944 ! butanediols relationship: is_enantiomer_of CHEBI:16982 ! (R,R)-butane-2,3-diol [Term] id: CHEBI:16813 name: galactitol alt_id: CHEBI:14286 alt_id: CHEBI:24139 alt_id: CHEBI:5251 alt_id: CHEBI:53575 def: "An optically inactive hexitol having meso-configuration." [] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Dulcitol" RELATED [ChemIDplus:] synonym: "D-galactitol" RELATED [ChEBI:] synonym: "Dulcitol" RELATED [KEGG COMPOUND:] synonym: "Dulcose" RELATED [KEGG COMPOUND:] synonym: "Galactitol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-GUCUJZIJBM" RELATED InChIKey [ChEBI:] synonym: "meso-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721903 "Beilstein Registry Number" xref: ChemIDplus:608-66-2 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:83163 "Gmelin Registry Number" xref: KEGG COMPOUND:608-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C01697 "KEGG COMPOUND" xref: NIST Chemistry WebBook:608-66-2 "CAS Registry Number" is_a: CHEBI:24583 ! hexitol [Term] id: CHEBI:16814 name: 3beta-hydroxyandrost-5-en-17-one 3-sulfate alt_id: CHEBI:11912 alt_id: CHEBI:1724 alt_id: CHEBI:20247 alt_id: CHEBI:331009 alt_id: CHEBI:541942 def: "A steroid sulfate that has formula C19H28O5S." [] synonym: "17-oxoandrost-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" EXACT [ChEBI:] synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" EXACT [UniProt:] synonym: "3beta-Hydroxyandrost-5-en-17-one 3-sulfate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C19H28O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dehydroepiandrosterone sulfate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZWCKYRVOZZJNM-USHNPXJKDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04555 "KEGG COMPOUND" xref: LIPID MAPS:LMST05020010 "LIPID MAPS instance" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:28689 ! 3beta-hydroxyandrost-5-en-17-one [Term] id: CHEBI:16815 name: enol-phenylpyruvate alt_id: CHEBI:12811 alt_id: CHEBI:23912 def: "A hydroxy monocarboxylic acid anion that has formula C9H7O3." [] synonym: "2-hydroxy-3-phenylacrylate" RELATED [ChEBI:] synonym: "2-hydroxy-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-phenylpropenoate" RELATED [KEGG COMPOUND:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "enol-Phenylpyruvate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEDGUGJNLNLJSR-KSBNDFKWCM" RELATED InChIKey [ChEBI:] synonym: "OC(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C02763 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:32815 ! enol-phenylpyruvic acid [Term] id: CHEBI:16816 name: flavonol 3-O-beta-D-glucoside alt_id: CHEBI:13640 alt_id: CHEBI:14264 alt_id: CHEBI:14265 alt_id: CHEBI:15921 alt_id: CHEBI:24046 alt_id: CHEBI:24051 alt_id: CHEBI:5080 alt_id: CHEBI:5085 synonym: "C21H15O8R5" RELATED FORMULA [ChEBI:] synonym: "Flavonol 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "flavonol 3-O-beta-D-glucosides" RELATED [ChEBI:] synonym: "Flavonol 3-O-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "Flavonol 3-O-D-glycoside" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03946 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:16817 name: trans-4-hydroxycyclohexanecarboxylic acid alt_id: CHEBI:10715 alt_id: CHEBI:12865 alt_id: CHEBI:27062 def: "A 4-hydroxy monocarboxylic acid that has formula C7H12O3." [] synonym: "C7H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCFRWBBJISAZNK-UHQQLOGODA" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CC[C@@H](CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-4-hydroxycyclohexanecarboxylate" RELATED [ChEBI:] synonym: "trans-4-Hydroxycyclohexanecarboxylate" RELATED [KEGG COMPOUND:] synonym: "trans-4-hydroxycyclohexanecarboxylic acid" EXACT [ChEBI:] xref: KEGG COMPOUND:C04404 "KEGG COMPOUND" is_a: CHEBI:35970 ! 4-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid [Term] id: CHEBI:16818 name: all-trans-pentaprenyl diphosphate alt_id: CHEBI:10195 alt_id: CHEBI:12782 alt_id: CHEBI:22347 def: "A pentaprenyl diphosphate that has formula C25H44O7P2." [] synonym: "(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Pentaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C25H44O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+/f/h26-27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=JMVSBFJBMXQNJW-XRHLUCQFDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:6163199 "Beilstein Registry Number" xref: KEGG COMPOUND:C04217 "KEGG COMPOUND" is_a: CHEBI:53048 ! pentaprenyl diphosphate [Term] id: CHEBI:16820 name: N-benzoyl-D-arginine alt_id: CHEBI:12489 alt_id: CHEBI:21679 alt_id: CHEBI:7250 def: "A member of the N-benzoyl-D-arginines that has formula C13H18N4O3." [] synonym: "C13H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1/f/h14,16-17,19H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RSYYQCDERUOEFI-GMJVVZEEDQ" RELATED InChIKey [ChEBI:] synonym: "N(alpha)-benzoyl-D-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoyl-D-arginine" EXACT [KEGG COMPOUND:] synonym: "N-benzoyl-D-arginine" EXACT [UniProt:] synonym: "NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03001 "KEGG COMPOUND" is_a: CHEBI:21681 ! N-benzoyl-D-arginines [Term] id: CHEBI:16821 name: 4-oxo-L-proline alt_id: CHEBI:20468 alt_id: CHEBI:42059 def: "A 4-oxoproline that has formula C5H7NO3." [] synonym: "(2S)-4-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ketoproline" RELATED [ChemIDplus:] synonym: "4-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxoproline" RELATED [ChemIDplus:] synonym: "[H][C@]1(CC(=O)CN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFXAFXVXPMUQCQ-PLBDYLFSDK" RELATED InChIKey [ChEBI:] xref: Beilstein:82135 "Beilstein Registry Number" xref: ChemIDplus:2002-02-0 "CAS Registry Number" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:37011 ! 4-oxoproline relationship: has_functional_parent CHEBI:17203 ! L-proline [Term] id: CHEBI:16822 name: choline sulfate alt_id: CHEBI:13987 alt_id: CHEBI:23215 alt_id: CHEBI:3669 def: "A member of the choline sulfates that has formula C5H13NO4S." [] synonym: "2-(trimethylammonio)ethyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Choline sulfate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WXCQAWGXWVRCGP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:3905491 "Beilstein Registry Number" xref: KEGG COMPOUND:4858-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C00919 "KEGG COMPOUND" is_a: CHEBI:23216 ! choline sulfates is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:52859 ! choline hydrogen sulfate [Term] id: CHEBI:16823 name: kanamycin A 3'-phosphate alt_id: CHEBI:14488 alt_id: CHEBI:24946 alt_id: CHEBI:6105 def: "An aminoglycoside phosphate that has formula C18H37N4O14P." [] synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-3-O-phosphono-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37N4O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYGWYFIZOSNIDM-CJCZLTKEDH" RELATED InChIKey [ChEBI:] synonym: "Kanamycin 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5197199 "Beilstein Registry Number" xref: KEGG COMPOUND:17029-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C03281 "KEGG COMPOUND" is_a: CHEBI:36974 ! aminoglycoside phosphate relationship: has_functional_parent CHEBI:17630 ! kanamycin A [Term] id: CHEBI:16824 name: D-fuconic acid alt_id: CHEBI:20939 alt_id: CHEBI:4127 def: "A fuconic acid that has formula C6H12O6." [] synonym: "6-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-WVOYXTOUDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01680 "KEGG COMPOUND" is_a: CHEBI:24116 ! fuconic acid relationship: is_conjugate_acid_of CHEBI:35372 ! D-fuconate [Term] id: CHEBI:16825 name: (R)-2-methylimino-1-phenylpropan-1-ol alt_id: CHEBI:12407 alt_id: CHEBI:18655 alt_id: CHEBI:314 def: "A propan-1-ols that has formula C10H13NO." [] synonym: "(1R)-2-(methylimino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Methylimino-1-phenylpropan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN=C(C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJOBFSVTSCWIDG-JTQLQIEIBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04351 "KEGG COMPOUND" is_a: CHEBI:26279 ! propan-1-ols [Term] id: CHEBI:16826 name: acyl phosphate alt_id: CHEBI:13246 alt_id: CHEBI:13725 alt_id: CHEBI:22222 alt_id: CHEBI:2454 synonym: "Acyl phosphate" EXACT [KEGG COMPOUND:] synonym: "acyl phosphate" EXACT [UniProt:] synonym: "acyl phosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C02133 "KEGG COMPOUND" is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37787 ! acyclic mixed acid anhydride [Term] id: CHEBI:16827 name: corticosterone alt_id: CHEBI:101161 alt_id: CHEBI:14022 alt_id: CHEBI:19131 alt_id: CHEBI:206845 alt_id: CHEBI:221012 alt_id: CHEBI:250106 alt_id: CHEBI:262644 alt_id: CHEBI:282165 alt_id: CHEBI:3891 alt_id: CHEBI:41361 alt_id: CHEBI:520961 def: "Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands." [] synonym: "(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta,21-Dihydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "11beta,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,21-dihydroxyprogesterone" RELATED [NIST Chemistry WebBook:] synonym: "17-deoxycortisol" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CORTICOSTERONE" EXACT [PDBeChem:] synonym: "Corticosterone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMFXVFTZEKFJBZ-HJTSIMOOBD" RELATED InChIKey [ChEBI:] synonym: "Kendall's compound B" RELATED [KEGG COMPOUND:] synonym: "Reichstein's substance H" RELATED [KEGG COMPOUND:] xref: ChemIDplus:2339601 "Beilstein Registry Number" xref: ChemIDplus:50-22-6 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: KEGG COMPOUND:50-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C02140 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-22-6 "CAS Registry Number" xref: PDBeChem:C0R "PDBeChem" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:16828 name: L-tryptophan alt_id: CHEBI:13178 alt_id: CHEBI:184633 alt_id: CHEBI:21407 alt_id: CHEBI:45988 alt_id: CHEBI:6310 def: "A tryptophan that has formula C11H12N2O2." [] synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "(S)-alpha-amino-1H-indole-3-propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-tryptophan" RELATED [NIST Chemistry WebBook:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-FKOBDKTLDJ" RELATED InChIKey [ChEBI:] synonym: "L-(-)-tryptophan" RELATED [NIST Chemistry WebBook:] synonym: "L-beta-3-indolylalanine" RELATED [NIST Chemistry WebBook:] synonym: "L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Tryptophan" EXACT [KEGG COMPOUND:] synonym: "L-tryptophan" EXACT [ChEBI:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Trp" RELATED [ChEBI:] synonym: "TRYPTOPHAN" RELATED [PDBeChem:] synonym: "Tryptophan" RELATED [KEGG COMPOUND:] synonym: "W" RELATED [ChEBI:] xref: Beilstein:3652069 "Beilstein Registry Number" xref: Beilstein:86197 "Beilstein Registry Number" xref: ChemIDplus:73-22-3 "CAS Registry Number" xref: Gmelin:51434 "Gmelin Registry Number" xref: KEGG COMPOUND:73-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C00078 "KEGG COMPOUND" xref: NIST Chemistry WebBook:73-22-3 "CAS Registry Number" xref: PDBeChem:TRP "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:27897 ! tryptophan relationship: is_conjugate_acid_of CHEBI:32702 ! L-tryptophanate relationship: is_conjugate_base_of CHEBI:32704 ! L-tryptophanium relationship: is_enantiomer_of CHEBI:16296 ! D-tryptophan [Term] id: CHEBI:16829 name: polyneuridine aldehyde alt_id: CHEBI:14858 alt_id: CHEBI:8311 def: "An alkaloid ester that has formula C21H22N2O3." [] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@](C=O)(C(=O)OC)[C@@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C21H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRJNQOSDCDNITN-OYCSSBMJBH" RELATED InChIKey [ChEBI:] synonym: "methyl 16-formylsarpagan-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyneuridine aldehyde" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C11632 "KEGG COMPOUND" is_a: CHEBI:38481 ! alkaloid ester relationship: has_functional_parent CHEBI:9036 ! sarpagine [Term] id: CHEBI:16830 name: methylamine alt_id: CHEBI:14595 alt_id: CHEBI:163019 alt_id: CHEBI:25402 alt_id: CHEBI:44374 alt_id: CHEBI:6864 def: "A member of the methylamines that has formula CH5N." [] synonym: "aminomethane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-NH2" RELATED [IUPAC:] synonym: "CH5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5N/c1-2/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVYZALUXZFZLV-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Methanamine" RELATED [KEGG COMPOUND:] synonym: "Methylamine" EXACT [KEGG COMPOUND:] synonym: "METHYLAMINE" EXACT [PDBeChem:] synonym: "monomethylamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:741851 "Beilstein Registry Number" xref: ChEBI:c0137 "UM-BBD compID" xref: ChemIDplus:74-89-5 "CAS Registry Number" xref: Gmelin:145 "Gmelin Registry Number" xref: KEGG COMPOUND:74-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C00218 "KEGG COMPOUND" xref: NIST Chemistry WebBook:74-89-5 "CAS Registry Number" xref: PDBeChem:NME "PDBeChem" is_a: CHEBI:17062 ! primary aliphatic amine is_a: CHEBI:25274 ! methylamines relationship: is_conjugate_base_of CHEBI:59338 ! methylammonium [Term] id: CHEBI:16831 name: 3-hydroxy-3-methylglutaric acid alt_id: CHEBI:11044 alt_id: CHEBI:1524 alt_id: CHEBI:174669 alt_id: CHEBI:18746 alt_id: CHEBI:20043 alt_id: CHEBI:391 alt_id: CHEBI:43804 synonym: "(S)-3-Hydroxy-3-methylglutaric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-Meglutol" RELATED [KEGG COMPOUND:] synonym: "3-HYDROXY-3-METHYL-GLUTARIC ACID" RELATED [PDBeChem:] synonym: "3-hydroxy-3-methylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-methylpentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "beta-hydroxy-beta-methylglutaric acid" RELATED [ChEBI:] synonym: "beta-Hydroxy-beta-methylglutaric acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Dicrotalic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPOAOTPXWNWTSH-AUDIXQRPCR" RELATED InChIKey [ChEBI:] synonym: "meglutol" RELATED [ChemIDplus:] synonym: "Meglutol" RELATED [KEGG COMPOUND:] xref: Beilstein:1769194 "Beilstein Registry Number" xref: ChemIDplus:503-49-1 "CAS Registry Number" xref: KEGG COMPOUND:503-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C03761 "KEGG COMPOUND" xref: KEGG COMPOUND:C04032 "KEGG COMPOUND" xref: PDBeChem:MAH "PDBeChem" relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: is_conjugate_acid_of CHEBI:30920 ! 3-hydroxy-3-methylglutarate(1-) [Term] id: CHEBI:16832 name: kievitone alt_id: CHEBI:14493 alt_id: CHEBI:24984 alt_id: CHEBI:6135 def: "An isoflavanone that has formula C20H20O6." [] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MERHMOCEIBOOMA-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Kievitone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:40105-60-0 "CAS Registry Number" xref: KEGG COMPOUND:C01590 "KEGG COMPOUND" is_a: CHEBI:38741 ! isoflavanones [Term] id: CHEBI:16833 name: neurosporene alt_id: CHEBI:14643 alt_id: CHEBI:25511 alt_id: CHEBI:7541 def: "An acyclic carotene that has formula C40H58." [] synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene" RELATED [ChEBI:] synonym: "7,8-dihydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=ATCICVFRSJQYDV-XILUKMICBV" RELATED InChIKey [ChEBI:] synonym: "Neurosporene" EXACT [KEGG COMPOUND:] xref: ChemIDplus:502-64-7 "CAS Registry Number" xref: KEGG COMPOUND:C05431 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070086 "LIPID MAPS instance" is_a: CHEBI:35162 ! acyclic carotene [Term] id: CHEBI:16834 name: L-gamma-glutamyl-D-alanine alt_id: CHEBI:10569 alt_id: CHEBI:12399 alt_id: CHEBI:18582 def: "A gamma-glutamylalanine that has formula C8H14N2O5." [] synonym: "C8H14N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "gamma-L-Glutamyl-D-alanine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXXXVRAFAKQJM-LNBVMARRDR" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-D-alanine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1728786 "Beilstein Registry Number" xref: KEGG COMPOUND:C03738 "KEGG COMPOUND" is_a: CHEBI:50621 ! gamma-glutamylalanine [Term] id: CHEBI:16835 name: 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid alt_id: CHEBI:11799 alt_id: CHEBI:1510 alt_id: CHEBI:20028 def: "A methoxybenzoic acid that has formula C38H56O4." [] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hexaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid" EXACT [UniProt:] synonym: "C38H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+/f/h40H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSZSVGFMAJXGMQ-GJCGWQEQDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05313 "KEGG COMPOUND" is_a: CHEBI:25238 ! methoxybenzoic acid is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:16836 name: 4-nitrophenol alt_id: CHEBI:113399 alt_id: CHEBI:12034 alt_id: CHEBI:1913 alt_id: CHEBI:20457 alt_id: CHEBI:44390 def: "A mononitrophenol that has formula C6H5NO3." [] synonym: "4-Hydroxynitrobenzene" RELATED [KEGG COMPOUND:] synonym: "4-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJIUGUIPKRLHP-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Niphen" RELATED [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "p-hydroxynitrobenzene" RELATED [ChemIDplus:] synonym: "p-Nitrophenol" RELATED [KEGG COMPOUND:] synonym: "P-NITROPHENOL" RELATED [PDBeChem:] synonym: "paranitrophenol" RELATED [ChemIDplus:] synonym: "PNP" RELATED [KEGG COMPOUND:] xref: Beilstein:1281877 "Beilstein Registry Number" xref: ChemIDplus:100-02-7 "CAS Registry Number" xref: Gmelin:3311 "Gmelin Registry Number" xref: KEGG COMPOUND:100-02-7 "CAS Registry Number" xref: KEGG COMPOUND:C00870 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-02-7 "CAS Registry Number" xref: PDBeChem:NPO "PDBeChem" xref: UM-BBD:c0086 "UM-BBD compID" is_a: CHEBI:39362 ! mononitrophenol [Term] id: CHEBI:16837 name: alpha-ribazole 5'-phosphate alt_id: CHEBI:12622 alt_id: CHEBI:21797 alt_id: CHEBI:30599 alt_id: CHEBI:45218 alt_id: CHEBI:45255 alt_id: CHEBI:7355 def: "A dimethylbenzimidazole that has formula C14H19N2O7P." [] synonym: "5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dimethyl-1-alpha-D-ribofuranosylbenzimidazole 5'-phosphate" RELATED [ChemIDplus:] synonym: "alpha-ribazole 5'-phosphate" EXACT [IUBMB:] synonym: "alpha-ribazole-5'-P" RELATED [ChemIDplus:] synonym: "ALPHA-RIBAZOLE-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "C14H19N2O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1/f/h19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRGXEJKZPRBPJ-SZZIEQPWDN" RELATED InChIKey [ChEBI:] synonym: "N(1)-(5-phosphoribosyl)-5,6-dimethylbenzimidazole" RELATED [ChemIDplus:] synonym: "N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole" RELATED [KEGG COMPOUND:] synonym: "PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER" RELATED [PDBeChem:] xref: Beilstein:627989 "Beilstein Registry Number" xref: ChemIDplus:975-91-7 "CAS Registry Number" xref: KEGG COMPOUND:C04778 "KEGG COMPOUND" xref: PDBeChem:RBZ "PDBeChem" xref: PDBeChem:RIC "PDBeChem" is_a: CHEBI:23809 ! dimethylbenzimidazole is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:47917 ! 1-ribosylbenzimidazole relationship: has_functional_parent CHEBI:10329 ! alpha-ribazole [Term] id: CHEBI:16838 name: polyphosphate alt_id: CHEBI:14861 alt_id: CHEBI:18842 alt_id: CHEBI:8315 is_a: CHEBI:26197 ! polyphosphates [Term] id: CHEBI:16839 name: D-galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine alt_id: CHEBI:12948 alt_id: CHEBI:20969 alt_id: CHEBI:4148 is_a: CHEBI:36508 ! glycotriaosylceramide [Term] id: CHEBI:168396 name: mycophenolic acid alt_id: CHEBI:43973 def: "A 2-benzofuran compound having a 1-oxo group and carrying various substituents at the 4-, 5-, 6- and 7-positions" [] synonym: "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid" RELATED [ChemIDplus:] synonym: "acide mycophenolique" RELATED INN [ChemIDplus:] synonym: "acido micofenolico" RELATED INN [ChemIDplus:] synonym: "acidum mycophenolicum" RELATED INN [ChemIDplus:] synonym: "C17H20O6" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPNSFSBZBAHARI-NMYHMHKZDH" RELATED InChIKey [ChEBI:] synonym: "Micofenolico acido" RELATED [ChemIDplus:] synonym: "Mycophenolate" RELATED [ChemIDplus:] synonym: "mycophenolic acid" RELATED INN [KEGG DRUG:] synonym: "Mycophenolsaeure" RELATED [ChemIDplus:] xref: Beilstein:318158 "Beilstein Registry Number" xref: ChemIDplus:24280-93-1 "CAS Registry Number" xref: DrugBank:24280-93-1 "CAS Registry Number" xref: DrugBank:DB01024 "DrugBank" xref: KEGG DRUG:24280-93-1 "CAS Registry Number" xref: KEGG DRUG:D05096 "KEGG DRUG" xref: Patent:US4753935 "Patent" xref: PDBeChem:MOA "PDBeChem" is_a: CHEBI:38831 ! 2-benzofurans relationship: has_functional_parent CHEBI:38355 ! hex-4-enoic acid relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:53746 ! inosine monophosphate dehydrogenase inhibitor [Term] id: CHEBI:16840 name: 4-CDP-2-C-methyl-D-erythritol 2-phosphate alt_id: CHEBI:11649 alt_id: CHEBI:11650 alt_id: CHEBI:1266 def: "A nucleotide-alditol that has formula C14H26N3O17P3." [] synonym: "2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol" RELATED [KEGG COMPOUND:] synonym: "4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)[C@]([H])(CO)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C14H26N3O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H24N3O17P3/c14-9-1-2-16(13(21)15-9)12-11(20)10(19)8(31-12)5-30-36(27,28)33-35(25,26)29-4-6(18)7(3-17)32-34(22,23)24/h1-2,6-8,10-12,17-20H,3-5H2,(H,25,26)(H,27,28)(H2,14,15,21)(H2,22,23,24)/t6-,7+,8-,10-,11-,12-/m1/s1/f/h22-23,25,27H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LBIIRBQHHXDETO-UHWRRRIDDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11436 "KEGG COMPOUND" is_a: CHEBI:22294 ! alditol 4-phosphate is_a: CHEBI:26980 ! tetritol phosphate is_a: CHEBI:35240 ! nucleotide-alditol [Term] id: CHEBI:16841 name: bis(3-aminopropyl)amine alt_id: CHEBI:13912 alt_id: CHEBI:140935 alt_id: CHEBI:22890 alt_id: CHEBI:3117 def: "A polyazaalkane that has formula C6H17N3." [] synonym: "1,7-diamino-4-azaheptane" RELATED [ChemIDplus:] synonym: "3,3'-azanediyldi(propanamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-iminobis(propylamine)" RELATED [ChemIDplus:] synonym: "3,3'-Iminobispropylamine" RELATED [KEGG COMPOUND:] synonym: "3,3'-iminodi(propylamine)" RELATED [ChemIDplus:] synonym: "3,3-diaminodipropylamine" RELATED [ChemIDplus:] synonym: "4-azaheptane-1,7-diamine" RELATED [NIST Chemistry WebBook:] synonym: "Bis(3-aminopropyl)amine" EXACT [KEGG COMPOUND:] synonym: "C6H17N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "dipropylenetriamine" RELATED [ChemIDplus:] synonym: "InChI=1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTBHHUPVCYLGQO-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N-(3-aminopropyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(3-aminopropyl)propane-1,3-diamine" RELATED [IUPAC:] synonym: "N-3-aminopropyl-1,3-diaminopropane" RELATED [NIST Chemistry WebBook:] synonym: "NCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "norspermidine" RELATED [ChemIDplus:] xref: ChemIDplus:1071254 "Beilstein Registry Number" xref: ChemIDplus:56-18-8 "CAS Registry Number" xref: Gmelin:26839 "Gmelin Registry Number" xref: KEGG COMPOUND:56-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C03375 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-18-8 "CAS Registry Number" is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:16842 name: formaldehyde alt_id: CHEBI:14274 alt_id: CHEBI:24077 alt_id: CHEBI:337763 alt_id: CHEBI:5142 def: "The simplest aldehyde." [] synonym: "[H]C([H])=O" RELATED SMILES [ChEBI:] synonym: "CH2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "formaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "FORMALDEHYDE" EXACT [PDBeChem:] synonym: "Formaldehyde" EXACT [KEGG COMPOUND:] synonym: "FORMALIN" RELATED [ChEMBL:] synonym: "Formalin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/CH2O/c1-2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WSFSSNUMVMOOMR-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Methanal" RELATED [KEGG COMPOUND:] synonym: "Methylene oxide" RELATED [KEGG COMPOUND:] synonym: "Oxomethane" RELATED [KEGG COMPOUND:] synonym: "Oxomethylene" RELATED [KEGG COMPOUND:] xref: Beilstein:1209228 "Beilstein Registry Number" xref: ChEMBL:7381846 "PubMed citation" xref: ChemIDplus:50-00-0 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: Gmelin:445 "Gmelin Registry Number" xref: KEGG COMPOUND:50-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C00067 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-00-0 "CAS Registry Number" xref: PDBeChem:FLH "PDBeChem" xref: UM-BBD:c0122 "UM-BBD compID" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:16843 name: cis-1,2-dihydro-3-ethylcatechol alt_id: CHEBI:10456 alt_id: CHEBI:12787 alt_id: CHEBI:23263 def: "A 3-ethylcatechol that has formula C8H12O2." [] synonym: "C8H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=CC=C[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "cis-1,2-Dihydro-3-ethylcatechol" EXACT [KEGG COMPOUND:] synonym: "cis-1,2-dihydro-3-ethylcatechol" EXACT [ChEBI:] synonym: "cis-2,3-dihydroxy-2,3-dihydro-ethylbenzene" RELATED [ChEBI:] synonym: "cis-2,3-Dihydroxy-2,3-dihydroethylbenzene" RELATED [KEGG COMPOUND:] synonym: "cis-2,3-dihydroxy-2,3-dihydroethylbenzene" RELATED [ChEBI:] synonym: "cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BACDCBUEYBFLFV-JGVFFNPUBC" RELATED InChIKey [ChEBI:] synonym: "rel-(1R,2S)-3-ethylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0273 "UM-BBD compID" xref: KEGG COMPOUND:66008-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C06727 "KEGG COMPOUND" is_a: CHEBI:20016 ! 3-ethylcatechols [Term] id: CHEBI:16844 name: N(3')-acetyl-2-deoxystreptamine antibiotic alt_id: CHEBI:12638 alt_id: CHEBI:21824 alt_id: CHEBI:7376 synonym: "C8H14N2O4R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C[C@@H](N)[C@H](O[*])[C@@H](O)[C@@H]1O[*]" RELATED SMILES [ChEBI:] synonym: "N3'-Acetyl-2-deoxystreptamine antibiotic" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04504 "KEGG COMPOUND" is_a: CHEBI:22160 ! acetamides relationship: has_functional_parent CHEBI:27955 ! streptamine relationship: is_conjugate_base_of CHEBI:57921 ! N(3')-acetyl-2-deoxystreptamine antibiotic(1+) [Term] id: CHEBI:16845 name: (S)-2,3,4,5-tetrahydrodipicolinate(2-) alt_id: CHEBI:13042 alt_id: CHEBI:21189 alt_id: CHEBI:6152 def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." [] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:] synonym: "(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "(S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [IUBMB:] synonym: "[O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC7H7NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-QPEYHBQJDF" RELATED InChIKey [ChEBI:] synonym: "L-2,3,4,5-Tetrahydrodipicolinate" RELATED [KEGG COMPOUND:] xref: ChEBI:C03972 "KEGG COMPOUND" is_a: CHEBI:11408 ! 2,3,4,5-tetrahydrodipicolinate(2-) relationship: is_conjugate_base_of CHEBI:864 ! (S)-2,3,4,5-tetrahydrodipicolinic acid relationship: is_enantiomer_of CHEBI:10965 ! (R)-2,3,4,5-tetrahydrodipicolinate(2-) [Term] id: CHEBI:16846 name: UDP-galactosamine alt_id: CHEBI:13503 alt_id: CHEBI:35263 alt_id: CHEBI:9843 synonym: "C15H25N3O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "UDP-galactosamine" EXACT [UniProt:] synonym: "UDPgalactosamine" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(2-amino-2-deoxygalactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02467 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar [Term] id: CHEBI:16848 name: coenzyme gamma-F420-2 alt_id: CHEBI:14008 alt_id: CHEBI:14010 alt_id: CHEBI:23351 alt_id: CHEBI:3807 def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid." [] synonym: "C29H36N5O18P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "COENZYME F420" RELATED [PDBeChem:] synonym: "coenzyme F420" RELATED [UniProt:] synonym: "Coenzyme F420" RELATED [KEGG COMPOUND:] synonym: "coenzyme gamma-F420-2" EXACT [ChEBI:] synonym: "F420" RELATED [ChEBI:] synonym: "F420-2" RELATED [ChEBI:] synonym: "F4202" RELATED [ChEBI:] synonym: "factor F420" RELATED [ChEBI:] synonym: "InChI=1/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1/f/h30-31,33,39,44,46,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=GEHSZWRGPHDXJO-AWZIBSEDDT" RELATED InChIKey [ChEBI:] synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" RELATED [IUBMB:] xref: Beilstein:878051 "Beilstein Registry Number" xref: ChemIDplus:64885-97-8 "CAS Registry Number" xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" xref: KEGG COMPOUND:64885-97-8 "CAS Registry Number" xref: KEGG COMPOUND:C00876 "KEGG COMPOUND" xref: PDBeChem:F42 "PDBeChem" is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:43034 ! 7,8-didemethyl-8-hydroxy-5-deazariboflavin relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_acid_of CHEBI:57922 ! coenzyme gamma-F420-2(5-) relationship: is_conjugate_acid_of CHEBI:59541 ! coenzyme gamma-F420-2(4-) [Term] id: CHEBI:16849 name: D-fructuronate alt_id: CHEBI:12927 alt_id: CHEBI:20936 synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-fructuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructuronate" EXACT [UniProt:] is_a: CHEBI:24112 ! fructuronate relationship: is_conjugate_base_of CHEBI:20937 ! D-fructuronic acid [Term] id: CHEBI:16850 name: 1,2-dihydro-alpha-santonin alt_id: CHEBI:11154 alt_id: CHEBI:20207 alt_id: CHEBI:502 synonym: "(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydro-alpha-santonin" EXACT [ChemIDplus:] synonym: "1,2-Dihydrosantonin" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYHGCPJCCQBRMP-BOCCBSBMBM" RELATED InChIKey [ChEBI:] xref: Beilstein:87783 "Beilstein Registry Number" xref: ChemIDplus:18409-93-3 "CAS Registry Number" xref: KEGG COMPOUND:C02771 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16363 ! alpha-santonin [Term] id: CHEBI:16851 name: 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate alt_id: CHEBI:11286 alt_id: CHEBI:673 synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate" EXACT [UniProt:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "PtsIns(3,5)P2" RELATED [JCBN:] synonym: "PtsIns-3,5-P2" RELATED [JCBN:] xref: KEGG COMPOUND:C11556 "KEGG COMPOUND" is_a: CHEBI:37328 ! phosphatidylinositol bisphosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: is_conjugate_acid_of CHEBI:57923 ! 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) [Term] id: CHEBI:16852 name: L-dopaquinone alt_id: CHEBI:14204 alt_id: CHEBI:23887 alt_id: CHEBI:4699 def: "A quinone that has formula C9H9NO4." [] synonym: "(S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" RELATED [IUBMB:] synonym: "3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "DOPAquinone" RELATED [ChEBI:] synonym: "Dopaquinone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHMIDUVKSGCHAU-UDXUTFKQDY" RELATED InChIKey [ChEBI:] synonym: "L-dopaquinone" EXACT [IUBMB:] synonym: "N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:4430-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C00822 "KEGG COMPOUND" is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:16853 name: tetrathionic acid alt_id: CHEBI:9504 def: "A sulfur oxoacid that has formula H2O6S4." [] synonym: "1,6-dihydrido-2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)(O)2SSSS(O)2(OH)]" RELATED [IUPAC:] synonym: "H2O6S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2S4O6" RELATED [IUPAC:] synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQYKCJIWQFJMS-NYUAWSQKCH" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)SSS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "tetrathionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrathionic acid" EXACT [KEGG COMPOUND:] synonym: "Tetrathionsaeure" RELATED [ChEBI:] xref: ChemIDplus:13760-29-7 "CAS Registry Number" xref: Gmelin:164963 "Gmelin Registry Number" xref: KEGG COMPOUND:C02084 "KEGG COMPOUND" xref: UM-BBD:c0571 "UM-BBD compID" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33113 ! tetrathionate(1-) [Term] id: CHEBI:16854 name: 3-fumarylpyruvate(2-) alt_id: CHEBI:11796 alt_id: CHEBI:20024 def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." [] synonym: "(2E)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)\\C=C\\C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1+/fC7H4O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-IWANYNSEDK" RELATED InChIKey [ChEBI:] xref: ChEBI:C02514 "KEGG COMPOUND" xref: ChEBI:c0751 "UM-BBD compID" is_a: CHEBI:47941 ! 4,6-dioxohept-2-enedioate relationship: is_conjugate_base_of CHEBI:1506 ! 3-fumarylpyruvic acid [Term] id: CHEBI:16855 name: D-lysine alt_id: CHEBI:12994 alt_id: CHEBI:21046 alt_id: CHEBI:266943 alt_id: CHEBI:4203 alt_id: CHEBI:42062 def: "The D-enantiomer of the alpha-amino acid lysine." [] synonym: "(2R)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2,6-Diaminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-Lysin" RELATED [ChEBI:] synonym: "D-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-LYSINE" EXACT [PDBeChem:] synonym: "D-Lysine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-DSSQELMRDY" RELATED InChIKey [ChEBI:] synonym: "NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722530 "Beilstein Registry Number" xref: ChemIDplus:923-27-3 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:1926332 "Gmelin Registry Number" xref: KEGG COMPOUND:923-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C00739 "KEGG COMPOUND" xref: PDBeChem:DLY "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:25094 ! lysine relationship: is_conjugate_acid_of CHEBI:32556 ! D-lysinate relationship: is_conjugate_base_of CHEBI:32557 ! D-lysinium(1+) relationship: is_enantiomer_of CHEBI:18019 ! L-lysine [Term] id: CHEBI:16856 name: glutathione alt_id: CHEBI:12402 alt_id: CHEBI:14327 alt_id: CHEBI:24334 alt_id: CHEBI:42873 alt_id: CHEBI:43049 alt_id: CHEBI:532232 alt_id: CHEBI:5437 def: "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine." [] synonym: "5-L-Glutamyl-L-cysteinylglycine" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" RELATED [KEGG COMPOUND:] synonym: "GLUTATHIONE" EXACT [PDBeChem:] synonym: "Glutathione" EXACT [KEGG COMPOUND:] synonym: "GSH" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/f/h12-13,15,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSXRVCMGQZWBV-VSCBVDDUDG" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Reduced glutathione" RELATED [KEGG COMPOUND:] xref: ChemIDplus:70-18-8 "CAS Registry Number" xref: KEGG COMPOUND:70-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C00051 "KEGG COMPOUND" xref: PDBeChem:GSH "PDBeChem" is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:47923 ! tripeptide relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor [Term] id: CHEBI:16857 name: L-threonine alt_id: CHEBI:13175 alt_id: CHEBI:190815 alt_id: CHEBI:21403 alt_id: CHEBI:42083 alt_id: CHEBI:45983 alt_id: CHEBI:6308 def: "A threonine that has formula C4H9NO3." [] synonym: "(2S)-threonine" RELATED [ChemIDplus:] synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "2-Amino-3-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-QYISKGLTDV" RELATED InChIKey [ChEBI:] synonym: "L-alpha-amino-beta-hydroxybutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Threonin" RELATED [ChEBI:] synonym: "L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Threonine" EXACT [KEGG COMPOUND:] synonym: "T" RELATED [ChEBI:] synonym: "Thr" RELATED [ChEBI:] synonym: "THREONINE" RELATED [PDBeChem:] xref: Beilstein:1721646 "Beilstein Registry Number" xref: ChEBI:c0413 "UM-BBD compID" xref: ChemIDplus:72-19-5 "CAS Registry Number" xref: Gmelin:82510 "Gmelin Registry Number" xref: KEGG COMPOUND:72-19-5 "CAS Registry Number" xref: KEGG COMPOUND:C00188 "KEGG COMPOUND" xref: NIST Chemistry WebBook:72-19-5 "CAS Registry Number" xref: PDBeChem:THR "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:26986 ! threonine relationship: is_conjugate_acid_of CHEBI:32820 ! L-threoninate relationship: is_conjugate_base_of CHEBI:32822 ! L-threoninium relationship: is_enantiomer_of CHEBI:16398 ! D-threonine [Term] id: CHEBI:16858 name: pantetheine 4'-phosphate alt_id: CHEBI:11916 alt_id: CHEBI:14735 alt_id: CHEBI:14736 alt_id: CHEBI:14738 alt_id: CHEBI:14825 alt_id: CHEBI:25844 alt_id: CHEBI:7914 def: "A phosphopantetheine that has formula C11H23N2O7PS." [] synonym: "4'-Phosphopantetheine" RELATED [KEGG COMPOUND:] synonym: "C11H23N2O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/f/h12-13,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMUPRLRUUMCTL-BYDNAGOPCH" RELATED InChIKey [ChEBI:] synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Pantetheine 4'-phosphate" EXACT [KEGG COMPOUND:] synonym: "pantotheine-4'-phosphate" RELATED [UM-BBD:] synonym: "Phosphopantetheine" RELATED [KEGG COMPOUND:] synonym: "Psh-4'-P" RELATED [ChemIDplus:] xref: ChemIDplus:2226-71-3 "CAS Registry Number" xref: KEGG COMPOUND:C01134 "KEGG COMPOUND" is_a: CHEBI:26073 ! phosphopantetheine relationship: is_conjugate_acid_of CHEBI:47942 ! pantetheine 4'-phosphate(2-) [Term] id: CHEBI:16859 name: oxaloacetic acid 4-methyl ester alt_id: CHEBI:14704 alt_id: CHEBI:25732 alt_id: CHEBI:7813 def: "A dicarboxylic acid monoester that has formula C5H6O5." [] synonym: "4-methoxy-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=MAIRDOOJJIGWBJ-FZOZFQFYCW" RELATED InChIKey [ChEBI:] synonym: "oxaloacetate 4-methyl ester" RELATED [UniProt:] synonym: "Oxaloacetate 4-methyl ester" RELATED [KEGG COMPOUND:] xref: ChemIDplus:13192-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C03716 "KEGG COMPOUND" is_a: CHEBI:36244 ! dicarboxylic acid monoester relationship: has_functional_parent CHEBI:30744 ! oxaloacetic acid [Term] id: CHEBI:16860 name: 3',4',5,7-tetrahydroxy-3-methoxyflavone alt_id: CHEBI:11669 alt_id: CHEBI:11849 alt_id: CHEBI:1319 alt_id: CHEBI:19822 alt_id: CHEBI:372535 def: "A tetrahydroxyflavone that has formula C16H12O7." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5,7-Tetrahydroxy-3-methoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3-Methoxy-5,7,3',4'-tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3-methoxy-5,7,3',4'-tetrahydroxyflavone" RELATED [ChEBI:] synonym: "3-O-Methylquercetin" RELATED [KEGG COMPOUND:] synonym: "C16H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEPBGSIAWZTEJR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04443 "KEGG COMPOUND" is_a: CHEBI:25401 ! monomethoxyflavone is_a: CHEBI:38684 ! tetrahydroxyflavone relationship: has_functional_parent CHEBI:16243 ! quercetin [Term] id: CHEBI:16861 name: 7''-O-phosphohygromycin B alt_id: CHEBI:12241 alt_id: CHEBI:20763 alt_id: CHEBI:2243 def: "A hygromycin that has formula C20H38N3O16P." [] synonym: "(1S,2S,3R,4S,6R)-6-amino-2-[6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylamino)cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "7''-O-Phosphohygromycin" RELATED [KEGG COMPOUND:] synonym: "7''-O-phosphohygromycin B" EXACT [ChEBI:] synonym: "C20H38N3O16P" RELATED FORMULA [ChEBI:] synonym: "C20H38N3O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1/f/h31-32H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJWTKQJOKVHBW-HZEFNNCXDA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03368 "KEGG COMPOUND" is_a: CHEBI:24753 ! hygromycin is_a: CHEBI:36974 ! aminoglycoside phosphate [Term] id: CHEBI:16862 name: nucleoside diphosphate alt_id: CHEBI:13401 alt_id: CHEBI:13662 alt_id: CHEBI:14675 alt_id: CHEBI:25606 alt_id: CHEBI:7428 alt_id: CHEBI:7652 synonym: "C5H11O10P2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "NDP" RELATED [UniProt:] synonym: "NDP" RELATED [KEGG COMPOUND:] synonym: "Nucleoside diphosphate" EXACT [KEGG COMPOUND:] synonym: "nucleoside diphosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C00454 "KEGG COMPOUND" is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:16863 name: 6-phospho-D-gluconate alt_id: CHEBI:12232 def: "Conjugate base of 6-phospho-D-gluconic acid." [] synonym: "6-O-phosphono-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-/m1/s1/fC6H12O10P/h13-14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRSGZKFKXLSJQ-FDZHHYNDDC" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion relationship: has_functional_parent CHEBI:18391 ! D-gluconate relationship: is_conjugate_acid_of CHEBI:58759 ! 6-phosphonatooxy-D-gluconate relationship: is_conjugate_base_of CHEBI:48928 ! 6-phospho-D-gluconic acid [Term] id: CHEBI:16864 name: ADP-D-ribose alt_id: CHEBI:13224 alt_id: CHEBI:20843 alt_id: CHEBI:2344 def: "A ADP-aldose that has formula C15H23N5O14P2." [] synonym: "adenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-D-ribose" EXACT [KEGG COMPOUND:] synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SDMADEZQMYCSNO-YLUHPNGPDP" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01882 "KEGG COMPOUND" is_a: CHEBI:17193 ! ADP-aldose [Term] id: CHEBI:16865 name: gamma-aminobutyric acid alt_id: CHEBI:110909 alt_id: CHEBI:1786 alt_id: CHEBI:193777 alt_id: CHEBI:20318 alt_id: CHEBI:40483 def: "An amino fatty acid composed of butanoic acid with the amino substituent at C-4; the chief inhibitory neurotransmitter in the mammalian central nervous system." [] synonym: "4-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "4-aminobutanoic acid" RELATED [ChEBI:] synonym: "4-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "4-aminobutyric acid" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "GABA" RELATED [IUPHAR:] synonym: "GAMMA-AMINO-BUTANOIC ACID" RELATED [PDBeChem:] synonym: "gamma-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-aminobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-Aminobuttersaeure" RELATED [NIST Chemistry WebBook:] synonym: "gamma-Aminobutyric acid" EXACT [KEGG COMPOUND:] synonym: "gamma-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCSSZJGUNDROE-BRMMOCHJCO" RELATED InChIKey [ChEBI:] synonym: "NCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "omega-aminobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "piperidic acid" RELATED [ChemIDplus:] synonym: "piperidinic acid" RELATED [ChemIDplus:] xref: Beilstein:906818 "Beilstein Registry Number" xref: ChemIDplus:56-12-2 "CAS Registry Number" xref: CiteXplore:10630630 "PubMed citation" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:49775 "Gmelin Registry Number" xref: KEGG COMPOUND:56-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C00334 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01100039 "LIPID MAPS instance" xref: NIST Chemistry WebBook:56-12-2 "CAS Registry Number" xref: PDBeChem:ABU "PDBeChem" is_a: CHEBI:33707 ! gamma-amino acid is_a: CHEBI:59650 ! amino fatty acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: is_conjugate_acid_of CHEBI:30566 ! gamma-aminobutyrate [Term] id: CHEBI:16866 name: alizarin alt_id: CHEBI:13756 alt_id: CHEBI:182430 alt_id: CHEBI:22312 alt_id: CHEBI:2574 def: "A 1,2-dihydroxyanthraquinone having oxo groups at C-9 and C-10." [] synonym: "1,2-Anthraquinonediol" RELATED [ChemIDplus:] synonym: "1,2-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "Alizarin" EXACT [KEGG COMPOUND:] synonym: "Alizarin B" RELATED [ChemIDplus:] synonym: "Alizarin Red" RELATED [ChemIDplus:] synonym: "Az" RELATED [ChEBI:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroxy-9,10-anthracenedione" RELATED [KEGG COMPOUND:] synonym: "Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGCKGOZRHPZPFP-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "Turkey Red" RELATED [ChemIDplus:] xref: Beilstein:1914037 "Beilstein Registry Number" xref: ChemIDplus:72-48-0 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:34541 "Gmelin Registry Number" xref: KEGG COMPOUND:72-48-0 "CAS Registry Number" xref: KEGG COMPOUND:C01474 "KEGG COMPOUND" xref: NIST Chemistry WebBook:72-48-0 "CAS Registry Number" is_a: CHEBI:37484 ! dihydroxyanthraquinone [Term] id: CHEBI:16867 name: D-methionine alt_id: CHEBI:13005 alt_id: CHEBI:21065 alt_id: CHEBI:4215 alt_id: CHEBI:44071 def: "A methionine that has formula C5H11NO2S." [] synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "(R)-2-amino-4-(methylthio)butanoic acid" RELATED [JCBN:] synonym: "(R)-methionine" RELATED [ChemIDplus:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-2-Amino-4-(methylthio)butyric acid" RELATED [KEGG COMPOUND:] synonym: "D-Methionin" RELATED [ChEBI:] synonym: "D-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Methionine" EXACT [KEGG COMPOUND:] synonym: "D-METHIONINE" EXACT [PDBeChem:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-HWFVJUDGDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1722293 "Beilstein Registry Number" xref: ChemIDplus:348-67-4 "CAS Registry Number" xref: Gmelin:26934 "Gmelin Registry Number" xref: KEGG COMPOUND:348-67-4 "CAS Registry Number" xref: KEGG COMPOUND:C00855 "KEGG COMPOUND" xref: NIST Chemistry WebBook:348-67-4 "CAS Registry Number" xref: PDBeChem:MED "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:16811 ! methionine relationship: is_conjugate_acid_of CHEBI:32637 ! D-methioninate relationship: is_conjugate_base_of CHEBI:32638 ! D-methioninium relationship: is_enantiomer_of CHEBI:16643 ! L-methionine [Term] id: CHEBI:16868 name: D-mannosyl-L-rhamnosyl-(1-O-phosphatidyl)-D-galactose alt_id: CHEBI:13002 alt_id: CHEBI:21062 alt_id: CHEBI:4212 is_a: CHEBI:37711 ! phosphatidyl oligosaccharide [Term] id: CHEBI:16869 name: oleandomycin alt_id: CHEBI:14682 alt_id: CHEBI:25659 alt_id: CHEBI:7737 def: "A member of the oleandomycins that has formula C35H61NO12." [] synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Amimycin" RELATED [KEGG COMPOUND:] synonym: "C35H61NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPAKFUAFGMUPI-QESOVKLGBQ" RELATED InChIKey [ChEBI:] synonym: "Landomycin" RELATED [KEGG COMPOUND:] synonym: "Matromycin" RELATED [KEGG COMPOUND:] synonym: "Oleandomycin" EXACT [KEGG COMPOUND:] synonym: "Romicil" RELATED [KEGG COMPOUND:] xref: Beilstein:74476 "Beilstein Registry Number" xref: ChemIDplus:3922-90-5 "CAS Registry Number" xref: KEGG COMPOUND:3922-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C01946 "KEGG COMPOUND" xref: LIPID MAPS:LMPK04000007 "LIPID MAPS instance" is_a: CHEBI:25661 ! oleandomycins [Term] id: CHEBI:16870 name: sn-glycero-3-phosphocholine alt_id: CHEBI:10646 alt_id: CHEBI:12841 alt_id: CHEBI:12847 alt_id: CHEBI:14343 alt_id: CHEBI:26697 def: "A sn-glycerol 3-phosphate that has formula C8H21NO6P." [] synonym: "2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H21NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "Choline alfoscerate" RELATED [ChemIDplus:] synonym: "Glycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHOQUVVVLNYQR-RVEYGKOVDE" RELATED InChIKey [ChEBI:] synonym: "L-alpha-Glycerophosphocholine" RELATED [ChemIDplus:] synonym: "L-alpha-Glycerophosphorylcholine" RELATED [ChemIDplus:] synonym: "L-alpha-Glycerylphosphorylcholine" RELATED [ChemIDplus:] synonym: "sn-glycero-3-phosphocholine" EXACT [ChEBI:] xref: KEGG COMPOUND:C00670 "KEGG COMPOUND" is_a: CHEBI:26706 ! sn-glycerol 3-phosphates is_a: CHEBI:36700 ! phosphocholine [Term] id: CHEBI:16871 name: 4-pyridoxolactone alt_id: CHEBI:12044 alt_id: CHEBI:1929 alt_id: CHEBI:20475 def: "A furopyridine that has formula C8H7NO3." [] synonym: "4-pyridoxic acid lactone" RELATED [ChemIDplus:] synonym: "4-Pyridoxolactone" EXACT [KEGG COMPOUND:] synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc2COC(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPDVQLBYQFYFA-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:140752 "Beilstein Registry Number" xref: ChemIDplus:4753-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C00971 "KEGG COMPOUND" is_a: CHEBI:25000 ! lactone is_a: CHEBI:38197 ! furopyridine relationship: has_functional_parent CHEBI:17405 ! 4-pyridoxic acid [Term] id: CHEBI:16872 name: N-malonylanthranilate alt_id: CHEBI:12514 alt_id: CHEBI:21747 alt_id: CHEBI:7302 def: "A dicarboxylate that has formula C10H7NO5." [] synonym: "2-[(carboxylatoacetyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2/fC10H7NO5/h11H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDSSCYCDBASEJQ-QCAUNWDKCU" RELATED InChIKey [ChEBI:] synonym: "N-Malonylanthranilate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03147 "KEGG COMPOUND" is_a: CHEBI:28965 ! dicarboxylate relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:52430 ! N-malonylanthranilic acid [Term] id: CHEBI:16874 name: psychosine alt_id: CHEBI:14966 alt_id: CHEBI:26370 alt_id: CHEBI:8619 def: "A glycosylsphingoid that has formula C24H47NO7." [] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H47NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Galactosylsphingosine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHJTWTPUPVQKNA-PIIMIWFABL" RELATED InChIKey [ChEBI:] synonym: "O-Galactosylsphingosine" RELATED [KEGG COMPOUND:] synonym: "O-galactosylsphingosine" RELATED [ChEBI:] synonym: "Psychosine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:2238-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C01747 "KEGG COMPOUND" is_a: CHEBI:36527 ! glycosylsphingoid relationship: has_functional_parent CHEBI:16393 ! sphingosine relationship: has_functional_parent CHEBI:26743 ! sphing-4-enine [Term] id: CHEBI:16875 name: 5,6-dihydroxyindole-2-carboxylate alt_id: CHEBI:12081 def: "An indolecarboxylate that has formula C9H6NO4." [] synonym: "5,6-dihydroxy-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1/fC9H6NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTGOBNOJKXZJC-DBBIVLRICJ" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2cc([nH]c2cc1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23781 ! dihydroxyindole is_a: CHEBI:38609 ! indolecarboxylate relationship: is_conjugate_acid_of CHEBI:20515 ! 5,6-dioxidoindole-2-carboxylate relationship: is_conjugate_base_of CHEBI:2003 ! 5,6-dihydroxyindole-2-carboxylic acid [Term] id: CHEBI:16877 name: oxidized Watasenia luciferin alt_id: CHEBI:14713 alt_id: CHEBI:25746 alt_id: CHEBI:7831 def: "An aryl sulfate that has formula C50H42N6O18S4." [] synonym: "4-(6-benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H42N6O18S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/f/h28,30,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIGFBCOUXJVZJQ-KMZMRBKQCB" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "Oxidized Watasenia luciferin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03888 "KEGG COMPOUND" is_a: CHEBI:37919 ! aryl sulfate is_a: CHEBI:38314 ! pyrazines relationship: has_role CHEBI:25747 ! oxidized luciferins [Term] id: CHEBI:168774 name: bihapten 1 dimethyl ether def: "A butan-4-olide having a methylene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position." [] synonym: "5-[9-(2,3-dimethoxyphenyl)nonyl]-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32O4" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H32O4/c1-17-16-19(26-22(17)23)14-10-8-6-4-5-7-9-12-18-13-11-15-20(24-2)21(18)25-3/h11,13,15,19H,1,4-10,12,14,16H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MKFJRRMYWGERCT-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Lactone 8" RELATED [ChEBI:] xref: Beilstein:5597801 "Beilstein Registry Number" xref: ChEMBL:3806592 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:51681 ! dimethoxybenzene [Term] id: CHEBI:16878 name: N-acetyl-L-gamma-glutamyl phosphate alt_id: CHEBI:12441 alt_id: CHEBI:12576 alt_id: CHEBI:21550 alt_id: CHEBI:7151 synonym: "(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1/f/h8,11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCVIHFVSXHOPSW-ONLFZBTFDV" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-5-glutamyl phosphate" RELATED [ChEBI:] synonym: "N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamate 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-L-glutamate 5-phosphate" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamyl 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-L-glutamyl 5-phosphate" RELATED [ChEBI:] xref: KEGG COMPOUND:C04133 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17798 ! L-gamma-glutamyl phosphate [Term] id: CHEBI:16879 name: diethyl 2-methyl-3-oxosuccinate alt_id: CHEBI:14141 alt_id: CHEBI:23709 alt_id: CHEBI:4523 def: "An alpha-ketoester that has formula C9H14O5." [] synonym: "C9H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(C)C(=O)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "diethyl 2-methyl-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl 2-methyl-3-oxosuccinate" EXACT [KEGG COMPOUND:] synonym: "Diethyl 2-methyloxosuccinate" RELATED [ChemIDplus:] synonym: "Diethyl 3-methyl-2-oxosuccinate" RELATED [ChemIDplus:] synonym: "Diethyl methyloxobutanedioate" RELATED [ChemIDplus:] synonym: "Diethyl oxalpropionate" RELATED [KEGG COMPOUND:] synonym: "Ethyl alpha-ethoxalylpropionate" RELATED [ChemIDplus:] synonym: "InChI=1/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OQOCQBJWOCRPQY-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:759-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C04067 "KEGG COMPOUND" is_a: CHEBI:36181 ! succinate ester is_a: CHEBI:51848 ! alpha-ketoester is_a: CHEBI:51849 ! beta-ketoester relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:16880 name: L-ribulose alt_id: CHEBI:13163 alt_id: CHEBI:21382 alt_id: CHEBI:6295 def: "A ribulose that has formula C5H10O5." [] synonym: "[H][C@](O)(CO)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAQJHHRNXZUBTE-UCORVYFPBK" RELATED InChIKey [ChEBI:] synonym: "L-Arabinoketose" RELATED [KEGG COMPOUND:] synonym: "L-Arabinulose" RELATED [KEGG COMPOUND:] synonym: "L-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-erythro-Pentulose" RELATED [KEGG COMPOUND:] synonym: "L-Riboketose" RELATED [KEGG COMPOUND:] synonym: "L-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ribulose" EXACT [KEGG COMPOUND:] synonym: "L-Rul" RELATED [JCBN:] xref: KEGG COMPOUND:2042-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C00508 "KEGG COMPOUND" is_a: CHEBI:28721 ! ribulose [Term] id: CHEBI:16881 name: 1H-indole alt_id: CHEBI:116546 alt_id: CHEBI:14444 alt_id: CHEBI:24794 alt_id: CHEBI:43537 alt_id: CHEBI:5900 def: "An indole that has formula C8H7N." [] synonym: "1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Benzopyrrole" RELATED [KEGG COMPOUND:] synonym: "c1ccc2[nH]ccc2c1" RELATED SMILES [ChEBI:] synonym: "C8H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIKJAQJRHWYJAI-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Indol" RELATED [NIST Chemistry WebBook:] synonym: "INDOLE" RELATED [PDBeChem:] synonym: "Indole" RELATED [KEGG COMPOUND:] xref: Beilstein:107693 "Beilstein Registry Number" xref: ChemIDplus:120-72-9 "CAS Registry Number" xref: Gmelin:3477 "Gmelin Registry Number" xref: KEGG COMPOUND:120-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C00463 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-72-9 "CAS Registry Number" xref: PDBeChem:IND "PDBeChem" is_a: CHEBI:35581 ! indole is_a: CHEBI:38180 ! polycyclic heteroarene relationship: is_tautomer_of CHEBI:35579 ! 3H-indole [Term] id: CHEBI:16882 name: S(8)-aminomethyldihydrolipoylprotein alt_id: CHEBI:12744 alt_id: CHEBI:8951 synonym: "C9H18NOS2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "S-Aminomethyldihydrolipoylprotein" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01242 "KEGG COMPOUND" is_a: CHEBI:36072 ! organic prosthetic-group protein relationship: has_part CHEBI:14949 ! N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue [Term] id: CHEBI:16885 name: 1(F)-beta-D-fructosylsucrose alt_id: CHEBI:11371 alt_id: CHEBI:19202 alt_id: CHEBI:816 def: "A trisaccharide that has formula C18H32O16." [] synonym: "1F-beta-D-fructosylsucrose" RELATED [ChEBI:] synonym: "1F-beta-D-Fructosylsucrose" RELATED [KEGG COMPOUND:] synonym: "beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKVUDSJSOXZCJX-VUOLFOLFBI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO[C@]3(O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03661 "KEGG COMPOUND" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:16886 name: 2-aminomuconic acid alt_id: CHEBI:1021 alt_id: CHEBI:11524 alt_id: CHEBI:19473 def: "An alpha-amino acid that has formula C6H7NO4." [] synonym: "2-aminohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminomuconate" RELATED [KEGG COMPOUND:] synonym: "2-aminomuconic acid" EXACT [UniProt:] synonym: "2-Aminomuconic acid" EXACT [KEGG COMPOUND:] synonym: "C6H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRHONLCTYUYMIQ-MMZNRVMADO" RELATED InChIKey [ChEBI:] synonym: "N\\C(=C/C=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "o-Aminomuconate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02220 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:38407 ! muconic acid [Term] id: CHEBI:16887 name: 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:12091 alt_id: CHEBI:2019 alt_id: CHEBI:20527 def: "A 2,2'-bithiophene that has formula C12H10OS2." [] synonym: "4-(2,2'-bithien-5-yl)but-3-yn-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol" RELATED [ChemIDplus:] synonym: "5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiophene" RELATED [KEGG COMPOUND:] synonym: "C12H10OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASKPCVROMAYWEF-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "OCCC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] xref: Beilstein:1285354 "Beilstein Registry Number" xref: ChemIDplus:1137-87-7 "CAS Registry Number" xref: KEGG COMPOUND:C04486 "KEGG COMPOUND" is_a: CHEBI:19281 ! 2,2'-bithiophenes [Term] id: CHEBI:16889 name: trans-3-hydroxy-L-proline alt_id: CHEBI:10730 alt_id: CHEBI:12868 alt_id: CHEBI:27055 alt_id: CHEBI:27067 def: "The (3S)-trans-diastereomer of 3-hydroxy-L-proline." [] synonym: "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "(3S)-3-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "3-trans-hydroxy-L-proline" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJBUEDPLEOHJGE-HMRSIXOEDH" RELATED InChIKey [ChEBI:] synonym: "L-threo-3-hydroxyproline" RELATED [ChEBI:] synonym: "O[C@H]1CCN[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-3-hydroxy-L-proline" EXACT [ChEBI:] synonym: "trans-L-3-Hydroxyproline" RELATED [KEGG COMPOUND:] synonym: "trans-L-3-hydroxyproline" RELATED [ChEBI:] xref: KEGG COMPOUND:C05147 "KEGG COMPOUND" is_a: CHEBI:20056 ! 3-hydroxy-L-proline [Term] id: CHEBI:16890 name: glycerol monophosphate alt_id: CHEBI:10649 alt_id: CHEBI:12849 alt_id: CHEBI:35141 alt_id: CHEBI:35772 synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "glycerol dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "sn-Glyceryl phosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:27082-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C03189 "KEGG COMPOUND" is_a: CHEBI:26707 ! glycerol phosphate [Term] id: CHEBI:16891 name: glyoxylic acid alt_id: CHEBI:24421 alt_id: CHEBI:42767 alt_id: CHEBI:5509 def: "Acetic acid bearing an oxo group at the alpha carbon atom." [] synonym: "[H]C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "alpha-ketoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C2H2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "formylformic acid" RELATED [NIST Chemistry WebBook:] synonym: "Glyoxalate" RELATED [KEGG COMPOUND:] synonym: "Glyoxalsaeure" RELATED [ChEBI:] synonym: "Glyoxylate" RELATED [KEGG COMPOUND:] synonym: "GLYOXYLIC ACID" EXACT [PDBeChem:] synonym: "Glyoxylic acid" EXACT [KEGG COMPOUND:] synonym: "Glyoxylsaeure" RELATED [ChEBI:] synonym: "InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HHLFWLYXYJOTON-JLSKMEETCL" RELATED InChIKey [ChEBI:] synonym: "oxalaldehydic acid" RELATED [ChemIDplus:] synonym: "oxoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxoethanoic acid" RELATED [ChemIDplus:] xref: Beilstein:741891 "Beilstein Registry Number" xref: ChemIDplus:298-12-4 "CAS Registry Number" xref: Gmelin:25752 "Gmelin Registry Number" xref: KEGG COMPOUND:298-12-4 "CAS Registry Number" xref: KEGG COMPOUND:C00048 "KEGG COMPOUND" xref: NIST Chemistry WebBook:298-12-4 "CAS Registry Number" xref: PDBeChem:GLV "PDBeChem" is_a: CHEBI:26643 ! semialdehyde is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:36655 ! glyoxylate [Term] id: CHEBI:16892 name: 4-amino-5-hydroxymethyl-2-methylpyrimidine alt_id: CHEBI:11957 alt_id: CHEBI:1781 alt_id: CHEBI:20312 def: "An aminopyrimidine that has formula C6H9N3O." [] synonym: "(4-amino-2-methylpyrimidin-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-2-methyl-5-hydroxymethylpyrimidine" RELATED [ChEBI:] synonym: "4-amino-2-methyl-5-pyrimidinemethanol" RELATED [ChEBI:] synonym: "4-Amino-2-methyl-5-pyrimidinemethanol" RELATED [KEGG COMPOUND:] synonym: "4-Amino-5-hydroxymethyl-2-methylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "C6H9N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)/f/h7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VUTBELPREDJDDH-IAUQMDSZCS" RELATED InChIKey [ChEBI:] synonym: "Toxopyrimidine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:73-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C01279 "KEGG COMPOUND" is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:16893 name: sphinganine 1-phosphate alt_id: CHEBI:15100 alt_id: CHEBI:23767 alt_id: CHEBI:9222 def: "A phosphosphingolipid that has formula C18H40NO5P." [] synonym: "(2S,3R)-2-amino-3-hydroxyoctadecyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C18H40NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Dihydrosphingosine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "dihydrosphingosine-1-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1/f/h21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHEDRJPUIRMZMP-XDEXRAPEDR" RELATED InChIKey [ChEBI:] synonym: "sphinganine 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sphinganine 1-phosphate" EXACT [KEGG COMPOUND:] xref: Beilstein:6780476 "Beilstein Registry Number" xref: ChemIDplus:19794-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C01120 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01050002 "LIPID MAPS instance" is_a: CHEBI:35786 ! phosphosphingolipid relationship: has_functional_parent CHEBI:16566 ! sphinganine [Term] id: CHEBI:16894 name: 3-sulfopyruvic acid alt_id: CHEBI:11891 alt_id: CHEBI:1669 alt_id: CHEBI:45736 def: "A carboxyalkanesulfonic acid that has formula C3H4O6S." [] synonym: "2-carboxy-2-oxoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-oxo-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Sulfopyruvate" RELATED [KEGG COMPOUND:] synonym: "3-sulfopyruvic acid" EXACT [UniProt:] synonym: "3-Sulfopyruvic acid" EXACT [KEGG COMPOUND:] synonym: "beta-sulfopyruvic acid" RELATED [ChemIDplus:] synonym: "C3H4O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=BUTHMSUEBYPMKJ-AOTPWWKUCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "SULFOPYRUVATE" RELATED [PDBeChem:] xref: Beilstein:1775450 "Beilstein Registry Number" xref: ChemIDplus:98022-26-5 "CAS Registry Number" xref: KEGG COMPOUND:C05528 "KEGG COMPOUND" xref: PDBeChem:SPV "PDBeChem" is_a: CHEBI:38031 ! carboxyalkanesulfonic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:16895 name: S-methyl-5-thio-D-ribose alt_id: CHEBI:12148 alt_id: CHEBI:2101 alt_id: CHEBI:22007 def: "A thioribose that has formula C6H12O4S." [] synonym: "5-Deoxy-5-(methylthio)ribose" RELATED [ChemIDplus:] synonym: "5-Methylthio-D-ribose" RELATED [KEGG COMPOUND:] synonym: "5-Methylthioribose" RELATED [ChemIDplus:] synonym: "5-S-methyl-5-thio-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CSC)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACWASDPGAVYCNI-JKUQZMGJBN" RELATED InChIKey [ChEBI:] synonym: "S(5)-methyl-5-thio-D-ribose" RELATED [ChEBI:] synonym: "S-Methyl-5-thio-D-ribose" EXACT [KEGG COMPOUND:] xref: ChemIDplus:23656-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C03089 "KEGG COMPOUND" is_a: CHEBI:26976 ! thioribose relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:16897 name: D-erythrose 4-phosphate(2-) alt_id: CHEBI:20927 def: "An erythrose phosphate that has formula C4H7O7P." [] synonym: "(2R,3R)-2,3-dihydroxy-4-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphonato-D-erythrose" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H7O7P" RELATED FORMULA [ChEBI:] synonym: "D-erythrose 4-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1/fC4H7O7P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHMDNPXVRFFGS-JGPFVQQKDU" RELATED InChIKey [ChEBI:] xref: Beilstein:9129751 "Beilstein Registry Number" is_a: CHEBI:23956 ! erythrose phosphate relationship: has_functional_parent CHEBI:27904 ! D-erythrose relationship: is_conjugate_base_of CHEBI:48153 ! D-erythrose 4-phosphate [Term] id: CHEBI:16898 name: pyrimidine alt_id: CHEBI:116340 alt_id: CHEBI:14982 alt_id: CHEBI:44847 alt_id: CHEBI:8675 def: "A diazine that has formula C4H4N2." [] synonym: "1,3-Diazin" RELATED [ChEBI:] synonym: "1,3-Diazine" RELATED [KEGG COMPOUND:] synonym: "c1cncnc1" RELATED SMILES [ChEBI:] synonym: "C4H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZPWVGJYEJSRLH-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "m-diazine" RELATED [NIST Chemistry WebBook:] synonym: "Metadiazine" RELATED [KEGG COMPOUND:] synonym: "Pyrimidin" RELATED [ChEBI:] synonym: "pyrimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrimidine" EXACT [KEGG COMPOUND:] synonym: "PYRIMIDINE" EXACT [PDBeChem:] synonym: "pyrimidine" EXACT [UniProt:] xref: Beilstein:103894 "Beilstein Registry Number" xref: ChemIDplus:289-95-2 "CAS Registry Number" xref: Gmelin:49324 "Gmelin Registry Number" xref: KEGG COMPOUND:289-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C00396 "KEGG COMPOUND" xref: NIST Chemistry WebBook:289-95-2 "CAS Registry Number" xref: PDBeChem:P1R "PDBeChem" is_a: CHEBI:38627 ! diazine is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:16899 name: D-mannitol alt_id: CHEBI:12996 alt_id: CHEBI:130180 alt_id: CHEBI:21050 alt_id: CHEBI:44192 alt_id: CHEBI:6686 def: "The D-enantiomer of mannitol." [] synonym: "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol" RELATED [ChEMBL:] synonym: "(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol" RELATED [ChEMBL:] synonym: "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [ChEMBL:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(-)-Mannitol" RELATED [NIST Chemistry WebBook:] synonym: "D-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannitol" EXACT [ChEBI:] synonym: "D-Mannitol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-KVTDHHQDBH" RELATED InChIKey [ChEBI:] synonym: "Mannitol" RELATED [KEGG COMPOUND:] synonym: "mannitol" RELATED [ChEMBL:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "Osmitrol" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:1721898 "Beilstein Registry Number" xref: ChEMBL:11784135 "PubMed citation" xref: ChEMBL:12646037 "PubMed citation" xref: ChEMBL:15658873 "PubMed citation" xref: ChEMBL:15863337 "PubMed citation" xref: ChEMBL:16854081 "PubMed citation" xref: ChEMBL:17420133 "PubMed citation" xref: ChEMBL:17827020 "PubMed citation" xref: ChEMBL:17973471 "PubMed citation" xref: ChEMBL:17983214 "PubMed citation" xref: ChEMBL:18207412 "PubMed citation" xref: ChEMBL:18220330 "PubMed citation" xref: ChemIDplus:69-65-8 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: DrugBank:DB00742 "DrugBank" xref: Gmelin:83161 "Gmelin Registry Number" xref: KEGG COMPOUND:69-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C00392 "KEGG COMPOUND" xref: KEGG DRUG:D00062 "KEGG DRUG" xref: NIST Chemistry WebBook:69-65-8 "CAS Registry Number" is_a: CHEBI:29864 ! mannitol relationship: has_role CHEBI:23366 ! compatible osmolytes relationship: has_role CHEBI:50504 ! osmotic diuretic relationship: has_role CHEBI:50505 ! sweetening agent [Term] id: CHEBI:16900 name: chlorophyllide a alt_id: CHEBI:13976 alt_id: CHEBI:13977 alt_id: CHEBI:23159 alt_id: CHEBI:3633 def: "A chlorophyllide that has formula C35H34MgN4O5." [] synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(O)=O)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "Chlorophyllid a" RELATED [ChEBI:] synonym: "Chlorophyllide a" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1/fC35H34N4O5.Mg/h40H;/q-2;m/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=ANWUQYTXRXCEMZ-SYKHQJSKDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:5801116 "Beilstein Registry Number" xref: ChemIDplus:14897-06-4 "CAS Registry Number" xref: KEGG COMPOUND:14897-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C02139 "KEGG COMPOUND" is_a: CHEBI:38206 ! chlorophyllide [Term] id: CHEBI:16901 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl group alt_id: CHEBI:10306 alt_id: CHEBI:12298 alt_id: CHEBI:22430 synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:] synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04885 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:16903 name: 1-O-(alk-1-enyl)-2-O-acylglycerol alt_id: CHEBI:11232 alt_id: CHEBI:593 def: "An alk-1-enylacylglycerol compound having the alk-1-enyl group at position 1 and the acyl group at position 2." [] synonym: "1-Alkenyl-2-acylglycerol" RELATED [KEGG COMPOUND:] synonym: "1-O-(alk-1-enyl)-2-O-acylglycerols" RELATED [ChEBI:] synonym: "C6H6O4R4" RELATED FORMULA [ChEBI:] synonym: "OCC(CO\\C([*])=C(\\[*])[*])OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03454 "KEGG COMPOUND" is_a: CHEBI:52577 ! alk-1-enylacylglycerol relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:16904 name: fluoren-9-ol alt_id: CHEBI:14269 alt_id: CHEBI:24055 alt_id: CHEBI:5110 def: "A fluorene that has formula C13H10O." [] synonym: "9-fluorenol" RELATED [ChEBI:] synonym: "9-Fluorenol" RELATED [KEGG COMPOUND:] synonym: "9-hydroxyfluorene" RELATED [ChEBI:] synonym: "9-Hydroxyfluorene" RELATED [KEGG COMPOUND:] synonym: "9H-fluoren-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diphenylene carbinol" RELATED [KEGG COMPOUND:] synonym: "Fluoren-9-ol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFMVESZOYKHDBJ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "OC1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] xref: ChEBI:c0389 "UM-BBD compID" xref: KEGG COMPOUND:1689-64-1 "CAS Registry Number" xref: KEGG COMPOUND:C06711 "KEGG COMPOUND" is_a: CHEBI:24059 ! fluorenes [Term] id: CHEBI:16905 name: D-fructose 1,6-bisphosphate alt_id: CHEBI:12924 alt_id: CHEBI:4120 def: "A ketohexose bisphosphate that has formula C6H14O12P2." [] synonym: "1,6-di-O-phosphono-D-fructose" RELATED [ChEBI:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-fructose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fructose 1,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPYBSIWDXQFNMH-DCUQIHFUDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:488-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C00354 "KEGG COMPOUND" is_a: CHEBI:24970 ! ketohexose bisphosphate relationship: has_functional_parent CHEBI:15824 ! D-fructose [Term] id: CHEBI:16906 name: reduced adrenodoxin alt_id: CHEBI:15019 alt_id: CHEBI:8786 synonym: "Reduced adrenal ferredoxin" RELATED [KEGG COMPOUND:] synonym: "reduced adrenal ferredoxin" RELATED [UniProt:] xref: KEGG COMPOUND:C00662 "KEGG COMPOUND" is_a: CHEBI:17513 ! reduced ferredoxin is_a: CHEBI:48962 ! adrenodoxin [Term] id: CHEBI:16907 name: 4-nitroquinoline N-oxide alt_id: CHEBI:12037 alt_id: CHEBI:1917 alt_id: CHEBI:20460 alt_id: CHEBI:305696 def: "A quinoline N-oxide that has formula C9H6N2O3." [] synonym: "4-nitroquinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitroquinoline 1-oxide" RELATED [ChEBI:] synonym: "4-Nitroquinoline 1-oxide" RELATED [KEGG COMPOUND:] synonym: "4-nitroquinoline N-oxide" EXACT [ChEBI:] synonym: "4-Nitroquinoline N-oxide" EXACT [KEGG COMPOUND:] synonym: "4-Nitroquinoline-1-oxide" RELATED [ChemIDplus:] synonym: "4-Nitroquinoline-N-oxide" RELATED [ChemIDplus:] synonym: "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C9H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHQDZJICGQWFHK-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:56-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C03474 "KEGG COMPOUND" is_a: CHEBI:26508 ! quinoline N-oxide [Term] id: CHEBI:16908 name: NADH alt_id: CHEBI:13395 alt_id: CHEBI:13396 alt_id: CHEBI:21902 alt_id: CHEBI:44216 alt_id: CHEBI:7423 def: "A NAD(P)H that has formula C21H29N7O14P2." [] synonym: "1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H29N7O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DPNH" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BOPGDPNILDQYTO-PPYAJIOHDA" RELATED InChIKey [ChEBI:] synonym: "NADH" EXACT [KEGG COMPOUND:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "nicotinamide adenine dinucleotide (reduced)" RELATED [ChEBI:] xref: Beilstein:79324 "Beilstein Registry Number" xref: COMe:MOL000027 "COMe" xref: Gmelin:544241 "Gmelin Registry Number" xref: KEGG COMPOUND:C00004 "KEGG COMPOUND" xref: PDBeChem:NAI "PDBeChem" is_a: CHEBI:13389 ! NAD is_a: CHEBI:13392 ! NAD(P)H [Term] id: CHEBI:16910 name: mandelonitrile alt_id: CHEBI:14573 alt_id: CHEBI:25151 alt_id: CHEBI:6680 def: "A cyanohydrin that has formula C8H7NO." [] synonym: "alpha-hydroxybenzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "Benzaldehyde cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NNICRUQPODTGRU-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "mandelic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "Mandelonitrile" EXACT [KEGG COMPOUND:] synonym: "OC(C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylglycolonitrile" RELATED [ChemIDplus:] xref: ChemIDplus:2207122 "Beilstein Registry Number" xref: ChemIDplus:532-28-5 "CAS Registry Number" xref: Gmelin:1684586 "Gmelin Registry Number" xref: KEGG COMPOUND:532-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C00561 "KEGG COMPOUND" xref: NIST Chemistry WebBook:532-28-5 "CAS Registry Number" is_a: CHEBI:23437 ! cyanohydrin [Term] id: CHEBI:16912 name: trans-1,2-dithiane-4,5-diol alt_id: CHEBI:14715 alt_id: CHEBI:7834 synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "oxidized dithiothreitol" RELATED [UniProt:] synonym: "Oxidized dithiothreitol" RELATED [KEGG COMPOUND:] synonym: "rel-(4R,5R)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dithiane-4,5-diol" EXACT [ChemIDplus:] synonym: "trans-4,5-dihydroxy-1,2-dithiane" RELATED [ChemIDplus:] xref: Beilstein:4125743 "Beilstein Registry Number" xref: ChemIDplus:14193-38-5 "CAS Registry Number" xref: KEGG COMPOUND:51621-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C01119 "KEGG COMPOUND" is_a: CHEBI:35489 ! organic disulfide is_a: CHEBI:51652 ! dithianes [Term] id: CHEBI:16913 name: N-methylphenylethanolamine alt_id: CHEBI:12523 alt_id: CHEBI:21770 alt_id: CHEBI:7322 def: "A phenylethanolamine that has formula C9H13NO." [] synonym: "(+-)-alpha-((Methylamino)methyl)benzenemethanol" RELATED [ChemIDplus:] synonym: "(+-)-Halostachine" RELATED [ChemIDplus:] synonym: "2-(methylamino)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl alcohol, alpha-((methylamino)methyl)-, dl-" RELATED [ChemIDplus:] synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTYHONEGJTYQV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "N-Methylphenylethanolamine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:68579-60-2 "CAS Registry Number" xref: KEGG COMPOUND:68579-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C03711 "KEGG COMPOUND" is_a: CHEBI:25990 ! phenylethanolamines [Term] id: CHEBI:16914 name: salicylic acid alt_id: CHEBI:101362 alt_id: CHEBI:26597 alt_id: CHEBI:45521 alt_id: CHEBI:9006 def: "ortho-Hydroxylated benzoic acid." [] synonym: "2-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-HYDROXYBENZOIC ACID" RELATED [PDBeChem:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGSDEFSMJLZEOE-BGGKNDAXCM" RELATED InChIKey [ChEBI:] synonym: "o-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "o-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-Hydroxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "Salicylic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:774890 "Beilstein Registry Number" xref: ChemIDplus:69-72-7 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:3425858 "PubMed citation" xref: Gmelin:3418 "Gmelin Registry Number" xref: KEGG COMPOUND:69-72-7 "CAS Registry Number" xref: KEGG COMPOUND:C00805 "KEGG COMPOUND" xref: NIST Chemistry WebBook:69-72-7 "CAS Registry Number" xref: PDBeChem:SAL "PDBeChem" is_a: CHEBI:50778 ! hydroxybenzoic acid relationship: has_role CHEBI:26158 ! phytohormone relationship: is_conjugate_acid_of CHEBI:30762 ! salicylate [Term] id: CHEBI:16916 name: oligosaccharide phosphate alt_id: CHEBI:14693 alt_id: CHEBI:25677 alt_id: CHEBI:7760 def: "An oligosaccharide in which at least one hydroxy group has been phosphorylated." [] synonym: "oligosaccharide phosphate" EXACT [UniProt:] synonym: "oligosaccharide phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:16918 name: gallate alt_id: CHEBI:11686 alt_id: CHEBI:14291 alt_id: CHEBI:24178 def: "A trihydroxybenzoate that has formula C7H5O5." [] synonym: "3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1/fC7H5O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNTHITQWFMADLM-YPRWJDFYCG" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3907457 "Beilstein Registry Number" xref: ChEBI:c0006 "UM-BBD compID" xref: ChEBI:C01424 "KEGG COMPOUND" xref: Gmelin:328003 "Gmelin Registry Number" is_a: CHEBI:36085 ! trihydroxybenzoate relationship: is_conjugate_base_of CHEBI:30778 ! gallic acid [Term] id: CHEBI:16919 name: creatine alt_id: CHEBI:125249 alt_id: CHEBI:14028 alt_id: CHEBI:23404 alt_id: CHEBI:3909 alt_id: CHEBI:41678 def: "A glycine derivative that has formula C4H9N3O2." [] synonym: "(alpha-methylguanido)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(N-methylcarbamimidamido)acetic acid" RELATED [ChEBI:] synonym: "alpha-Methylguanidino acetic acid" RELATED [KEGG COMPOUND:] synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CC(O)=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "Creatin" RELATED [ChemIDplus:] synonym: "Creatine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CVSVTCORWBXHQV-FVNFBLHMCI" RELATED InChIKey [ChEBI:] synonym: "Kreatin" RELATED [ChemIDplus:] synonym: "Methylglycocyamine" RELATED [KEGG COMPOUND:] synonym: "N-(aminoiminomethyl)-N-methylglycine" RELATED [NIST Chemistry WebBook:] synonym: "N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE" RELATED [PDBeChem:] synonym: "N-[amino(imino)methyl]-N-methylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-amidinosarcosine" RELATED [ChemIDplus:] synonym: "N-methyl-N-guanylglycine" RELATED [ChemIDplus:] xref: Beilstein:907175 "Beilstein Registry Number" xref: ChemIDplus:57-00-1 "CAS Registry Number" xref: Gmelin:240513 "Gmelin Registry Number" xref: KEGG COMPOUND:57-00-1 "CAS Registry Number" xref: KEGG COMPOUND:C00300 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-00-1 "CAS Registry Number" xref: PDBeChem:CRN "PDBeChem" is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:24436 ! guanidines [Term] id: CHEBI:16923 name: N-formyl-L-aspartate(2-) alt_id: CHEBI:12503 alt_id: CHEBI:21708 synonym: "(2S)-2-(formylamino)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H5NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1/fC5H5NO5/h6H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MQUUQXIFCBBFDP-RXRBXGRUDF" RELATED InChIKey [ChEBI:] synonym: "N-formyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:29993 ! L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:48429 ! N-formyl-L-aspartic acid [Term] id: CHEBI:16924 name: 5-oxo-D-proline alt_id: CHEBI:12152 alt_id: CHEBI:20618 alt_id: CHEBI:2112 def: "A 5-oxoproline that has formula C5H7NO3." [] synonym: "(2R)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxo-D-proline" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(=O)N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "D-Pyroglutamic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-VYZHHXEODO" RELATED InChIKey [ChEBI:] xref: Beilstein:82133 "Beilstein Registry Number" xref: ChemIDplus:4042-36-8 "CAS Registry Number" xref: Gmelin:1473408 "Gmelin Registry Number" xref: KEGG COMPOUND:4042-36-8 "CAS Registry Number" xref: KEGG COMPOUND:C02237 "KEGG COMPOUND" is_a: CHEBI:16010 ! 5-oxoproline relationship: has_functional_parent CHEBI:16313 ! D-proline relationship: is_enantiomer_of CHEBI:18183 ! 5-oxo-L-proline [Term] id: CHEBI:16925 name: 6-phospho-5-dehydro-2-deoxy-D-gluconic acid alt_id: CHEBI:1075 alt_id: CHEBI:12116 alt_id: CHEBI:12229 alt_id: CHEBI:19551 alt_id: CHEBI:20751 alt_id: CHEBI:2230 def: "A ketoaldonic acid phosphate that has formula C6H11O9P." [] synonym: "2-deoxy-6-O-phosphono-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydro-2-deoxy-D-gluconate 6-phosphate" RELATED [ChEBI:] synonym: "5-Dehydro-2-deoxy-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-phospho-5-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "6-Phospho-5-dehydro-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1/f/h9,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLUPOJQIFXQXIT-GPFPFUKKDP" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04456 "KEGG COMPOUND" is_a: CHEBI:24962 ! ketoaldonic acid phosphate [Term] id: CHEBI:16926 name: 2,5-diaminohexanoic acid alt_id: CHEBI:11447 alt_id: CHEBI:19369 alt_id: CHEBI:928 def: "An alpha-amino acid that has formula C6H14N2O2." [] synonym: "2,5-Diaminohexanoate" RELATED [KEGG COMPOUND:] synonym: "2,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diaminohexanoic acid" EXACT [UniProt:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVCRLBFUJAKOG-BGGKNDAXCR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05161 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:16927 name: L-saccharopine alt_id: CHEBI:12660 alt_id: CHEBI:21861 alt_id: CHEBI:7406 def: "A L-lysine derivative that has formula C11H20N2O6." [] synonym: "C11H20N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "epsilon-N-(L-Glutar-2-yl)-L-lysine" RELATED [ChemIDplus:] synonym: "InChI=1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1/f/h14,16,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDGJAHTZVHVLOT-HMORVUFPDU" RELATED InChIKey [ChEBI:] synonym: "L-Saccharopine" EXACT [KEGG COMPOUND:] synonym: "N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-(L-1,3-Dicarboxypropyl)-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Saccharopine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:997-68-2 "CAS Registry Number" xref: KEGG COMPOUND:997-68-2 "CAS Registry Number" xref: KEGG COMPOUND:C00449 "KEGG COMPOUND" is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:16928 name: ferrocytochrome c alt_id: CHEBI:14253 alt_id: CHEBI:14256 alt_id: CHEBI:5038 alt_id: CHEBI:8789 synonym: "Ferrocytochrome c" EXACT [KEGG COMPOUND:] synonym: "Reduced cytochrome c" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00126 "KEGG COMPOUND" is_a: CHEBI:15983 ! ferrocytochrome is_a: CHEBI:18070 ! cytochrome c [Term] id: CHEBI:16929 name: sn-glycero-3-phosphoethanolamine alt_id: CHEBI:10647 alt_id: CHEBI:12842 alt_id: CHEBI:26699 def: "A glycerophosphatidylethanolamine that has formula C5H14NO6P." [] synonym: "2-aminoethyl (2S)-2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](O)(CO)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] synonym: "C5H14NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycerophosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZNWSCPGTDBMEW-RJFJIGAVDQ" RELATED InChIKey [ChEBI:] synonym: "sn-glycero-3-Phosphoethanolamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01233 "KEGG COMPOUND" is_a: CHEBI:52330 ! glycerophosphatidylethanolamine [Term] id: CHEBI:16931 name: trans-cyclohexane-1,2-diol alt_id: CHEBI:10722 alt_id: CHEBI:12872 alt_id: CHEBI:27075 def: "A hexanediol that has formula C6H12O2." [] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PFURGBBHAOXLIO-PHDIDXHHBN" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CCCC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "rel-(1R,2R)-cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-Cyclohexanediol" RELATED [KEGG COMPOUND:] synonym: "trans-1,2-Dihydroxycyclohexane" RELATED [ChemIDplus:] synonym: "trans-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "trans-cyclohexane-1,2-diol" EXACT [ChEBI:] xref: KEGG COMPOUND:1460-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C03739 "KEGG COMPOUND" is_a: CHEBI:24567 ! hexanediol [Term] id: CHEBI:16932 name: UDP-N-acetylmuramoyl-L-alanine alt_id: CHEBI:13459 alt_id: CHEBI:13478 alt_id: CHEBI:22123 alt_id: CHEBI:9830 def: "A glyco-amino acid that has formula C23H36N4O20P2." [] synonym: "C23H36N4O20P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1/f/h24-26,35,38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTMMCWJNQNKACG-YKFVXHLWDM" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanine" EXACT [KEGG COMPOUND:] synonym: "uridine 5'-(3-{2-acetylamino-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucopyranosyl}dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8249201 "Beilstein Registry Number" xref: KEGG COMPOUND:C01212 "KEGG COMPOUND" is_a: CHEBI:35258 ! glyco-amino acid relationship: has_functional_parent CHEBI:17882 ! UDP-N-acetylmuramic acid [Term] id: CHEBI:16933 name: ergosterol alt_id: CHEBI:14214 alt_id: CHEBI:23942 alt_id: CHEBI:42264 alt_id: CHEBI:4825 def: "An ergostanoid that has formula C28H44O." [] synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol" RELATED [JCBN:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "ERGOSTEROL" EXACT [PDBeChem:] synonym: "Ergosterol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNVPQKQSNYMLRS-APGDWVJJBI" RELATED InChIKey [ChEBI:] synonym: "Provitamin D2" RELATED [KEGG COMPOUND:] xref: Beilstein:2338604 "Beilstein Registry Number" xref: ChemIDplus:57-87-4 "CAS Registry Number" xref: KEGG COMPOUND:57-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C01694 "KEGG COMPOUND" xref: LIPID MAPS:LMST01030093 "LIPID MAPS instance" xref: NIST Chemistry WebBook:57-87-4 "CAS Registry Number" xref: PDBeChem:ERG "PDBeChem" is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:50403 ! ergostanoid [Term] id: CHEBI:16934 name: 3-cyano-L-alanine alt_id: CHEBI:11772 alt_id: CHEBI:11773 alt_id: CHEBI:13061 alt_id: CHEBI:1477 alt_id: CHEBI:19989 def: "An alanine derivative that has formula C4H6N2O2." [] synonym: "3-cyano-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Cyano-L-alanine" EXACT [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=BXRLWGXPSRYJDZ-GFBCBKCJDQ" RELATED InChIKey [ChEBI:] synonym: "L-3-Cyanoalanine" RELATED [KEGG COMPOUND:] synonym: "L-beta-Cyanoalanine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CC#N)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:6232-19-5 "CAS Registry Number" xref: KEGG COMPOUND:C02512 "KEGG COMPOUND" is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:16935 name: L-rhamnofuranose alt_id: CHEBI:13157 alt_id: CHEBI:6289 def: "A rhamnose that has formula C6H12O5." [] synonym: "6-deoxy-alpha-L-mannofuranose" RELATED [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFNUZVCFKQUDBJ-MDMQIMBFBZ" RELATED InChIKey [ChEBI:] synonym: "L-Rhamnofuranose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02431 "KEGG COMPOUND" is_a: CHEBI:26546 ! rhamnose [Term] id: CHEBI:16936 name: 3-beta-D-glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein alt_id: CHEBI:11748 alt_id: CHEBI:1678 alt_id: CHEBI:22804 is_a: CHEBI:24171 ! galactosylproteoglycan [Term] id: CHEBI:16937 name: 5,6-dihydroxy-3-methylquinolin-2(1H)-one alt_id: CHEBI:12080 alt_id: CHEBI:2001 alt_id: CHEBI:20513 def: "A dihydroxyquinoline that has formula C10H9NO3." [] synonym: "5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydroxy-3-methylquinolin-2(1H)-one" EXACT [ChEBI:] synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2c(O)c(O)ccc2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYHQVDIUZANYNW-WXRBYKJCCL" RELATED InChIKey [ChEBI:] xref: ChEBI:c0073 "UM-BBD compID" xref: KEGG COMPOUND:C06725 "KEGG COMPOUND" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26507 ! dihydroxyquinoline [Term] id: CHEBI:16938 name: 6-O-phosphono-D-glucono-1,5-lactone alt_id: CHEBI:12233 alt_id: CHEBI:12958 alt_id: CHEBI:20989 alt_id: CHEBI:4160 def: "An aldonolactone phosphate that has formula C6H11O9P." [] synonym: "6-Phospho-D-glucono-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "6-phosphonoglucono-delta-lactone" RELATED [ChemIDplus:] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-gluconic acid, delta-lactone, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-Glucono-1,5-lactone 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJOJIVNDFQSGAB-DTMIIGFADO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7176900 "Beilstein Registry Number" xref: ChemIDplus:2641-81-8 "CAS Registry Number" xref: KEGG COMPOUND:C01236 "KEGG COMPOUND" is_a: CHEBI:37429 ! aldonolactone phosphate relationship: has_functional_parent CHEBI:16217 ! D-glucono-1,5-lactone [Term] id: CHEBI:16939 name: 3-amino-3-(4-hydroxyphenyl)propanoic acid alt_id: CHEBI:11757 alt_id: CHEBI:1450 alt_id: CHEBI:19961 synonym: "3-Amino-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG COMPOUND:] synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT [UniProt:] synonym: "3-amino-3-(4-hydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "beta-Tyrosine" RELATED [KEGG COMPOUND:] synonym: "beta-tyrosine" RELATED [ChEBI:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYPHNHPXFNEZBR-XWKXFZRBCB" RELATED InChIKey [ChEBI:] synonym: "NC(CC(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04368 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:19960 ! 3-amino-3-(4-hydroxyphenyl)propanoate [Term] id: CHEBI:16941 name: cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene alt_id: CHEBI:10459 alt_id: CHEBI:12790 alt_id: CHEBI:23270 def: "A dibenzothiophene that has formula C12H10O2S." [] synonym: "C12H10O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene" EXACT [ChEBI:] synonym: "cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOOXLVUNFHBSNL-UFBFGSQYBK" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=Cc2sc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "rel-(1R,2S)-1,2-dihydrodibenzo[b,d]thiophene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0133 "UM-BBD compID" xref: KEGG COMPOUND:C06721 "KEGG COMPOUND" is_a: CHEBI:23684 ! dibenzothiophenes [Term] id: CHEBI:16942 name: lipid X alt_id: CHEBI:11413 alt_id: CHEBI:19303 alt_id: CHEBI:870 def: "A N-acyl-D-glucosamine 1-phosphate that has formula C34H66NO12P." [] synonym: "2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H66NO12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1/f/h35,42-43H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEHQDWUWJVPREQ-YIAMEXMODG" RELATED InChIKey [ChEBI:] synonym: "Lipid X" EXACT [KEGG COMPOUND:] xref: Beilstein:4629355 "Beilstein Registry Number" xref: ChemIDplus:86559-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C04824 "KEGG COMPOUND" xref: LIPID MAPS:LMSL01020001 "LIPID MAPS instance" is_a: CHEBI:21635 ! N-acyl-D-glucosamine 1-phosphate [Term] id: CHEBI:16943 name: 3-dehydro-L-threonic acid alt_id: CHEBI:11778 alt_id: CHEBI:1483 alt_id: CHEBI:19993 def: "A ketoaldonic acid that has formula C4H6O5." [] synonym: "(2R)-2,4-dihydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-L-threonate" RELATED [ChEBI:] synonym: "3-Dehydro-L-threonate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-L-threonic acid" EXACT [UniProt:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SCSGVVIUUUPOOJ-JRTFHITMDY" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03064 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid relationship: has_functional_parent CHEBI:15908 ! L-threonic acid [Term] id: CHEBI:16944 name: L-2-amino-3-oxobutanoate alt_id: CHEBI:13048 alt_id: CHEBI:21195 alt_id: CHEBI:6156 def: "A 3-oxo monocarboxylic acid anion that has formula C4H6NO3." [] synonym: "(2S)-2-amino-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1/fC4H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAUCHDKDCUROAO-YCXPUFCUDH" RELATED InChIKey [ChEBI:] synonym: "L-2-Amino-3-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "L-2-Amino-acetoacetate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03508 "KEGG COMPOUND" is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:40673 ! L-2-amino-3-oxobutanoic acid [Term] id: CHEBI:16945 name: scytalone alt_id: CHEBI:15069 alt_id: CHEBI:26615 alt_id: CHEBI:9064 synonym: "3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone" RELATED [KEGG COMPOUND:] synonym: "3,6,8-trihydroxy-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTWVXIIKUFSDJB-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "OC1CC(=O)c2c(O)cc(O)cc2C1" RELATED SMILES [ChEBI:] synonym: "Scytalone" EXACT [KEGG COMPOUND:] xref: ChemIDplus:49598-85-8 "CAS Registry Number" xref: KEGG COMPOUND:49598-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C00779 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35008 ! tetralin [Term] id: CHEBI:16946 name: L-kynurenine alt_id: CHEBI:13129 alt_id: CHEBI:21346 alt_id: CHEBI:594274 alt_id: CHEBI:6258 def: "A kynurenine that has formula C10H12N2O3." [] synonym: "(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-aminobenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Anthraniloyl-L-alanine" RELATED [KEGG COMPOUND:] synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGPSJZOEDVAXAB-YMLGBSBPDR" RELATED InChIKey [ChEBI:] synonym: "L-Kynurenine" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](CC(=O)c1ccccc1N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:343-65-7 "CAS Registry Number" xref: KEGG COMPOUND:343-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C00328 "KEGG COMPOUND" is_a: CHEBI:28683 ! kynurenine [Term] id: CHEBI:16947 name: citrate(3-) alt_id: CHEBI:13999 alt_id: CHEBI:23321 alt_id: CHEBI:42563 alt_id: CHEBI:549448 def: "A tricarboxylate that has formula C6H5O7." [] synonym: "2-hydroxy-1,2,3-propanetricarboxylate" RELATED [ChEBI:] synonym: "2-hydroxy-1,2,3-propanetricarboxylate(3-)" RELATED [ChemIDplus:] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)" RELATED [ChemIDplus:] synonym: "2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxytricarballylate" RELATED [ChEBI:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "cit" RELATED [IUPAC:] synonym: "cit(3-)" RELATED [ChEBI:] synonym: "CITRATE ANION" RELATED [PDBeChem:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/fC6H5O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-ZXJIINKMCU" RELATED InChIKey [ChEBI:] synonym: "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:1884707 "Beilstein Registry Number" xref: ChEBI:C00158 "KEGG COMPOUND" xref: ChemIDplus:126-44-3 "CAS Registry Number" xref: Gmelin:4239 "Gmelin Registry Number" xref: PDBeChem:FLC "PDBeChem" is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:35808 ! citrate(2-) [Term] id: CHEBI:16948 name: N-acetyl-D-glucosaminic acid alt_id: CHEBI:12562 alt_id: CHEBI:21516 alt_id: CHEBI:7122 def: "A gluconic acid that has formula C8H15NO7." [] synonym: "(3R,4S,5R)-N-acetyl-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1/f/h9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-VKVLADMDDY" RELATED InChIKey [ChEBI:] xref: Beilstein:29024-90-6 "CAS Registry Number" xref: Beilstein:50257-06-2 "CAS Registry Number" xref: Beilstein:50257-10-8 "CAS Registry Number" xref: KEGG COMPOUND:C01133 "KEGG COMPOUND" is_a: CHEBI:33772 ! gluconic acids relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid relationship: is_conjugate_acid_of CHEBI:38439 ! N-acetyl-D-glucosaminate [Term] id: CHEBI:16950 name: 2-dehydro-3-deoxy-L-fuconic acid alt_id: CHEBI:1062 alt_id: CHEBI:19535 def: "A fuconic acid that has formula C6H10O5." [] synonym: "3,6-dideoxy-L-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(O)[C@@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-BMPNRWFTDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03827 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33756 ! fuconic acids relationship: has_functional_parent CHEBI:17291 ! L-fuconic acid relationship: is_conjugate_acid_of CHEBI:37448 ! 2-dehydro-3-deoxy-L-fuconate [Term] id: CHEBI:16951 name: ferricytochrome c-553 alt_id: CHEBI:14239 alt_id: CHEBI:5028 synonym: "Ferricytochrome c-553" EXACT [KEGG COMPOUND:] synonym: "ferricytochrome c-553" EXACT [UniProt:] xref: KEGG COMPOUND:C01070 "KEGG COMPOUND" is_a: CHEBI:15991 ! ferricytochrome c is_a: CHEBI:4066 ! cytochrome c-553 [Term] id: CHEBI:16952 name: 5-hydroxymethyldeoxycytidylic acid alt_id: CHEBI:12138 alt_id: CHEBI:20590 alt_id: CHEBI:2078 def: "A 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position." [] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "5-Hmdcyt" RELATED [ChemIDplus:] synonym: "5-Hydroxymethyldeoxycytidylate" RELATED [KEGG COMPOUND:] synonym: "C10H16N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1/f/h17-18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BTIWPBKNTZFNRI-GHUFCVTQDC" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: Beilstein:47896 "Beilstein Registry Number" xref: ChemIDplus:13009-95-5 "CAS Registry Number" xref: KEGG COMPOUND:C03997 "KEGG COMPOUND" is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:37092 ! 2'-deoxycytidine phosphate [Term] id: CHEBI:16953 name: N-acetyl-L-aspartate(2-) alt_id: CHEBI:12574 alt_id: CHEBI:21546 alt_id: CHEBI:606589 alt_id: CHEBI:7149 synonym: "(2S)-2-acetamidobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)succinate" RELATED [ChEBI:] synonym: "C6H7NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC6H7NO5/h7H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTCCIMWXFLJLIA-FNFBGWHRDC" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-L-aspartate" RELATED [KEGG COMPOUND:] xref: Gmelin:2250815 "Gmelin Registry Number" xref: KEGG COMPOUND:C01042 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29993 ! L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:21547 ! N-acetyl-L-aspartic acid [Term] id: CHEBI:16954 name: vitexin alt_id: CHEBI:10012 alt_id: CHEBI:15315 alt_id: CHEBI:27308 alt_id: CHEBI:545852 alt_id: CHEBI:562959 def: "A C-glycosyl compound that has formula C21H20O10." [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "apigenin 8-C-glucoside" RELATED [IUBMB:] synonym: "Apigenin 8-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGEWCQFRYRRZDC-VPRICQMDBU" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Vitexin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:3681-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C01460 "KEGG COMPOUND" is_a: CHEBI:20857 ! C-glycosyl compound relationship: has_functional_parent CHEBI:18388 ! apigenin [Term] id: CHEBI:16955 name: GDP-4-dehydro-6-deoxy-alpha-D-mannose alt_id: CHEBI:13329 alt_id: CHEBI:21153 alt_id: CHEBI:5214 synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "GDP-4-dehydro-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-dehydro-6-deoxy-D-talose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-dehydro-D-rhamnose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-keto-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "Gdp-4-keto-6-deoxymannose" RELATED [ChemIDplus:] synonym: "GDP-4-oxo-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-(trihydrogen diphosphate), P'-(6-deoxy-alpha-D-lyxo-hexopyranos-4-ulos-1-yl) ester" RELATED [ChemIDplus:] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine diphosphate-4-keto-6-deoxy-D-mannose" RELATED [ChemIDplus:] synonym: "InChI=1/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNHLMHWWFOPQLK-VXXPJDHEDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15820 ! GDP-alpha-D-mannose [Term] id: CHEBI:16957 name: deacetoxyvindoline alt_id: CHEBI:14098 alt_id: CHEBI:14128 alt_id: CHEBI:23563 alt_id: CHEBI:4442 synonym: "16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C23H30N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deacetoxyvindoline" EXACT [KEGG COMPOUND:] synonym: "deacetoxyvindoline" EXACT [UniProt:] synonym: "Desacetoxyvindoline" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNKDGPXNFMMOEJ-UCBRCEGIBV" RELATED InChIKey [ChEBI:] synonym: "methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16380 ! vindoline [Term] id: CHEBI:16958 name: beta-alanine alt_id: CHEBI:10343 alt_id: CHEBI:12389 alt_id: CHEBI:166033 alt_id: CHEBI:22821 alt_id: CHEBI:41050 def: "A beta-amino acid that has formula C3H7NO2." [] synonym: "3-Aminopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanine" EXACT [KEGG COMPOUND:] synonym: "BETA-ALANINE" EXACT [PDBeChem:] synonym: "beta-aminopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=UCMIRNVEIXFBKS-JSWHHWTPCS" RELATED InChIKey [ChEBI:] synonym: "NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "omega-aminopropionic acid" RELATED [ChEBI:] xref: Beilstein:906793 "Beilstein Registry Number" xref: ChemIDplus:107-95-9 "CAS Registry Number" xref: Gmelin:49614 "Gmelin Registry Number" xref: KEGG COMPOUND:107-95-9 "CAS Registry Number" xref: KEGG COMPOUND:C00099 "KEGG COMPOUND" xref: NIST Chemistry WebBook:107-95-9 "CAS Registry Number" xref: PDBeChem:BAL "PDBeChem" is_a: CHEBI:33706 ! beta-amino acid relationship: has_role CHEBI:25512 ! neurotransmitter [Term] id: CHEBI:16959 name: albendazole S-oxide alt_id: CHEBI:13752 alt_id: CHEBI:22287 alt_id: CHEBI:2546 alt_id: CHEBI:599835 def: "A sulfoxide that has formula C12H15N3O3S." [] synonym: "(+-)-albendazole sulfoxide" RELATED [ChemIDplus:] synonym: "albendazole oxide" RELATED [ChemIDplus:] synonym: "Albendazole S-oxide" EXACT [KEGG COMPOUND:] synonym: "albendazole sulfoxide" RELATED [ChemIDplus:] synonym: "C12H15N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXTGHWHFYNYFFV-YENFCIRVCV" RELATED InChIKey [ChEBI:] synonym: "methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ricobendazole" RELATED [ChemIDplus:] synonym: "Rycobendazole" RELATED [ChemIDplus:] xref: Beilstein:677664 "Beilstein Registry Number" xref: ChemIDplus:54029-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C02809 "KEGG COMPOUND" is_a: CHEBI:35813 ! sulfoxide relationship: has_functional_parent CHEBI:16664 ! albendazole [Term] id: CHEBI:16960 name: 5-deoxy-D-ribofuranos-5-yl-ADP alt_id: CHEBI:13231 alt_id: CHEBI:20850 alt_id: CHEBI:2351 alt_id: CHEBI:32889 synonym: "(Rib5)ppA" RELATED [ChEBI:] synonym: "5-(adenosine 5'-pyrophosphoryl)-D-ribose" RELATED [ChemIDplus:] synonym: "A5'pp5Rib" RELATED [ChEBI:] synonym: "adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose" RELATED [ChemIDplus:] synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-diphosphoribose" RELATED [ChemIDplus:] synonym: "adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose" RELATED [ChemIDplus:] synonym: "adenosine diphosphate ribose" RELATED [ChemIDplus:] synonym: "AdoPPRib" RELATED [ChEBI:] synonym: "ADP ribose" RELATED [ChemIDplus:] synonym: "ADP-Rib" RELATED [ChEBI:] synonym: "ADP-riboses" RELATED [ChEBI:] synonym: "ADPribose" RELATED [KEGG COMPOUND:] synonym: "ADPribose" RELATED [ChEBI:] synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SRNWOUGRCWSEMX-YLUHPNGPDJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "ribose adenosinediphosphate" RELATED [DrugBank:] xref: Beilstein:1236193 "Beilstein Registry Number" xref: ChemIDplus:20762-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C00301 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16761 ! ADP [Term] id: CHEBI:16962 name: cortisone alt_id: CHEBI:14026 alt_id: CHEBI:23397 alt_id: CHEBI:3896 alt_id: CHEBI:519463 def: "A 11-oxo steroid that has formula C21H28O5." [] synonym: "11-dehydro-17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "17,21-dihydroxypregn-4-ene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "17-hydroxy-11-dehydrocorticosterone" RELATED [ChemIDplus:] synonym: "17alpha,21-dihydroxy-4-pregnene-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "4-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cortison" RELATED [NIST Chemistry WebBook:] synonym: "Cortisone" EXACT [KEGG COMPOUND:] synonym: "Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [ChEBI:] synonym: "InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWBW" RELATED InChIKey [ChEBI:] synonym: "Kendall's compound E" RELATED [KEGG COMPOUND:] synonym: "Kortison" RELATED [ChEBI:] synonym: "pregn-4-en-17alpha,21-diol-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "Reichstein's substance Fa" RELATED [KEGG COMPOUND:] synonym: "Wintersteiner's compound F" RELATED [ChemIDplus:] xref: Beilstein:1356062 "Beilstein Registry Number" xref: ChemIDplus:53-06-5 "CAS Registry Number" xref: KEGG COMPOUND:53-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C00762 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030090 "LIPID MAPS instance" xref: NIST Chemistry WebBook:53-06-5 "CAS Registry Number" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47787 ! 11-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:16964 name: 5-hydroxymethyluracil alt_id: CHEBI:12139 alt_id: CHEBI:20591 alt_id: CHEBI:2079 alt_id: CHEBI:43267 synonym: "5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione" RELATED [ChemIDplus:] synonym: "5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(hydroxymethyl)uracil" RELATED [ChemIDplus:] synonym: "5-HYDROXYMETHYL URACIL" RELATED [PDBeChem:] synonym: "5-Hydroxymethyluracil" EXACT [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JDBGXEHEIRGOBU-ZDKSUBDRCP" RELATED InChIKey [ChEBI:] synonym: "OCc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:125482 "Beilstein Registry Number" xref: ChemIDplus:4433-40-3 "CAS Registry Number" xref: KEGG COMPOUND:4433-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C03088 "KEGG COMPOUND" xref: PDBeChem:HMU "PDBeChem" relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:16965 name: 2,3-dihydrogossypetin alt_id: CHEBI:11422 alt_id: CHEBI:19313 alt_id: CHEBI:879 def: "A hexahydroxyflavanone that has formula C15H12O8." [] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydrogossypetin" EXACT [KEGG COMPOUND:] synonym: "C15H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHPLPRUARZZBET-UONOGXRCBO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03052 "KEGG COMPOUND" is_a: CHEBI:38744 ! hexahydroxyflavanone is_a: CHEBI:48024 ! 3'-hydroxyflavanones relationship: has_functional_parent CHEBI:16400 ! gossypetin [Term] id: CHEBI:16967 name: (Z)-5-oxohex-2-enedioate alt_id: CHEBI:12038 alt_id: CHEBI:12416 alt_id: CHEBI:18817 synonym: "(2Z)-5-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-5-oxohex-2-enedioate" EXACT [ChEBI:] synonym: "[O-]C(=O)\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "gamma-oxalocrotonate" RELATED [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1-/fC6H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEDHTCVMHDXRH-LTJBFKKZDP" RELATED InChIKey [ChEBI:] xref: ChEBI:C03453 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25781 ! hex-2-enedioate relationship: is_conjugate_base_of CHEBI:32808 ! (Z)-5-oxohex-2-enedioic acid [Term] id: CHEBI:16968 name: 1,8-diazacyclotetradecane-2,9-dione alt_id: CHEBI:11183 alt_id: CHEBI:18957 alt_id: CHEBI:562 def: "A ketone that has formula C12H22N2O2." [] synonym: "1,8-diazacyclotetradecane-2,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-Diazacyclotetradecane-2,9-dione" EXACT [KEGG COMPOUND:] synonym: "C12H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HERSSAVMHCMYSQ-KGCNKATMCJ" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCCCNC(=O)CCCCCN1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04277 "KEGG COMPOUND" is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:16970 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid alt_id: CHEBI:13461 alt_id: CHEBI:13482 alt_id: CHEBI:22125 alt_id: CHEBI:9832 def: "A UDP-glycopeptide that has formula C28H43N5O23P2." [] synonym: "C28H43N5O23P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1/f/h29-32,37,44,47,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJZCATPXPWFLHF-MHLMTDJMDR" RELATED InChIKey [ChEBI:] synonym: "UDP-Mur2Ac-L-Ala-D-Glu" RELATED [IUBMB:] synonym: "UDP-MurNAc-L-Ala-D-Glu" RELATED [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid" EXACT [UniProt:] synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-{[(2S)-1-D-glutamo-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8250679 "Beilstein Registry Number" xref: KEGG COMPOUND:C00692 "KEGG COMPOUND" is_a: CHEBI:35257 ! UDP-glycopeptide relationship: has_functional_parent CHEBI:16932 ! UDP-N-acetylmuramoyl-L-alanine [Term] id: CHEBI:16971 name: benzene-1,2,4-triol alt_id: CHEBI:11136 alt_id: CHEBI:13877 alt_id: CHEBI:22709 alt_id: CHEBI:3026 def: "A benzenetriol that has formula C6H6O3." [] synonym: "1,2,4-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "1,2,4-benzenetriol" RELATED [ChEBI:] synonym: "1,2,4-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "benzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzene-1,2,4-triol" EXACT [KEGG COMPOUND:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxyhydroquinone" RELATED [KEGG COMPOUND:] synonym: "Hydroxyquinol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGNQRNBDZQJCCN-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: ChEBI:c0264 "UM-BBD compID" xref: KEGG COMPOUND:533-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C02814 "KEGG COMPOUND" is_a: CHEBI:22707 ! benzenetriol [Term] id: CHEBI:16972 name: D-galactosaminoglycan alt_id: CHEBI:12935 alt_id: CHEBI:20955 alt_id: CHEBI:4138 is_a: CHEBI:24158 ! galactosaminoglycan [Term] id: CHEBI:16973 name: 11-deoxycorticosterone alt_id: CHEBI:11314 alt_id: CHEBI:113190 alt_id: CHEBI:19123 alt_id: CHEBI:206495 alt_id: CHEBI:221607 alt_id: CHEBI:39642 alt_id: CHEBI:519448 alt_id: CHEBI:713 def: "A mineralocorticoid that has formula C21H30O3." [] synonym: "11-Deoxycorticosterone" EXACT [KEGG COMPOUND:] synonym: "21-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "21-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "21-hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "4-pregnen-21-ol-3,20-dione" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cortexone" RELATED [KEGG COMPOUND:] synonym: "Deoxycorticosterone" RELATED [KEGG COMPOUND:] synonym: "DESOXYCORTICOSTERONE" RELATED [PDBeChem:] synonym: "desoxycortone" RELATED [ChemIDplus:] synonym: "DOC" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZESRJSPZRDMNHY-YFWFAHHUBD" RELATED InChIKey [ChEBI:] synonym: "Kendall's desoxy compound B" RELATED [ChemIDplus:] synonym: "Reichstein's substance Q" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2062123 "Beilstein Registry Number" xref: ChemIDplus:64-85-7 "CAS Registry Number" xref: KEGG COMPOUND:64-85-7 "CAS Registry Number" xref: KEGG COMPOUND:C03205 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030087 "LIPID MAPS instance" xref: NIST Chemistry WebBook:64-85-7 "CAS Registry Number" xref: PDBeChem:1CA "PDBeChem" is_a: CHEBI:25354 ! mineralocorticoid relationship: has_functional_parent CHEBI:16827 ! corticosterone [Term] id: CHEBI:16974 name: imidazol-4-ylacetic acid alt_id: CHEBI:12017 alt_id: CHEBI:14435 alt_id: CHEBI:147003 alt_id: CHEBI:24776 alt_id: CHEBI:24777 alt_id: CHEBI:5875 def: "An imidazole-4-carboxylic acid that has formula C5H6N2O2." [] synonym: "1H-imidazol-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Imidazole-4-acetic acid" RELATED [ChemIDplus:] synonym: "4(5)-Imidazoleacetate" RELATED [ChemIDplus:] synonym: "4-Imidazoleacetate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imidazole-4-acetate" RELATED [KEGG COMPOUND:] synonym: "Imidazoleacetic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRJKNHOMHKJCEJ-HJYFZBQUCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:645-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C02835 "KEGG COMPOUND" is_a: CHEBI:38306 ! imidazole-4-carboxylic acid [Term] id: CHEBI:16975 name: 1-acyl-sn-glycerol 3-phosphate alt_id: CHEBI:11227 alt_id: CHEBI:18993 alt_id: CHEBI:590 synonym: "1-Acyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "1-acyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "C4H8O7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COC([*])=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00681 "KEGG COMPOUND" is_a: CHEBI:17088 ! acyl-sn-glycerol 3-phosphate relationship: is_conjugate_acid_of CHEBI:57970 ! 1-acyl-sn-glycerol 3-phosphate(2-) [Term] id: CHEBI:16976 name: hygromycin B alt_id: CHEBI:14426 alt_id: CHEBI:24752 alt_id: CHEBI:288810 alt_id: CHEBI:43202 alt_id: CHEBI:5821 def: "A hygromycin that has formula C20H37N3O13." [] synonym: "(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic A-396-II" RELATED [KEGG COMPOUND:] synonym: "C20H37N3O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Hygromycin B" EXACT [KEGG COMPOUND:] synonym: "HYGROMYCIN B" EXACT [PDBeChem:] synonym: "InChI=1/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRNUXAQVGOGFE-XFOBNZBXBR" RELATED InChIKey [ChEBI:] synonym: "O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine" RELATED [ChEBI:] xref: Beilstein:6755837 "Beilstein Registry Number" xref: ChemIDplus:31282-04-9 "CAS Registry Number" xref: KEGG COMPOUND:31282-04-9 "CAS Registry Number" xref: KEGG COMPOUND:C01925 "KEGG COMPOUND" xref: PDBeChem:HYG "PDBeChem" is_a: CHEBI:24753 ! hygromycin relationship: has_role CHEBI:35443 ! anthelminthic drug [Term] id: CHEBI:16977 name: L-alanine alt_id: CHEBI:120118 alt_id: CHEBI:13069 alt_id: CHEBI:21216 alt_id: CHEBI:40734 alt_id: CHEBI:46308 alt_id: CHEBI:6171 def: "An alanine that has formula C3H7NO2." [] synonym: "(2S)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "(S)-2-aminopropanoic acid" RELATED [ChEBI:] synonym: "(S)-alanine" RELATED [NIST Chemistry WebBook:] synonym: "A" RELATED [ChEBI:] synonym: "Ala" RELATED [NIST Chemistry WebBook:] synonym: "ALANINE" RELATED [PDBeChem:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-SNQCPAJUDI" RELATED InChIKey [ChEBI:] synonym: "L-2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Alanin" RELATED [ChEBI:] synonym: "L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Alanine" EXACT [KEGG COMPOUND:] synonym: "L-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "L-alpha-Alanine" RELATED [KEGG COMPOUND:] xref: Beilstein:1720248 "Beilstein Registry Number" xref: ChemIDplus:56-41-7 "CAS Registry Number" xref: Gmelin:49628 "Gmelin Registry Number" xref: KEGG COMPOUND:56-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C00041 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-41-7 "CAS Registry Number" xref: PDBeChem:ALA_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:16449 ! alanine relationship: is_conjugate_acid_of CHEBI:32431 ! L-alaninate relationship: is_conjugate_base_of CHEBI:32432 ! L-alaninium relationship: is_enantiomer_of CHEBI:15570 ! D-alanine [Term] id: CHEBI:16978 name: leukotriene C4 alt_id: CHEBI:14504 alt_id: CHEBI:25025 alt_id: CHEBI:555236 alt_id: CHEBI:6422 def: "A leukotriene that has formula C30H47N3O9S." [] synonym: "(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "5S,6R-Ltc(sub 4)" RELATED [ChemIDplus:] synonym: "5S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "C30H47N3O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1/f/h32-33,36,38,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWNVDXQDILPJIG-PIQZTKNLDT" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl]-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Leukotriene C4" EXACT [KEGG COMPOUND:] synonym: "LTC (sub 4)" RELATED [ChemIDplus:] synonym: "LTC4" RELATED [LIPID MAPS:] synonym: "LTC4" RELATED [ChEBI:] xref: ChemIDplus:72025-60-6 "CAS Registry Number" xref: KEGG COMPOUND:72025-60-6 "CAS Registry Number" xref: KEGG COMPOUND:C02166 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020003 "LIPID MAPS instance" is_a: CHEBI:25029 ! leukotriene relationship: has_functional_parent CHEBI:36038 ! icosa-7,9,11,14-tetraenoic acid [Term] id: CHEBI:16979 name: beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl glycopeptide alt_id: CHEBI:10391 alt_id: CHEBI:12365 alt_id: CHEBI:22790 is_a: CHEBI:21595 ! N-acetyl-beta-D-glycosaminyl glycopeptide [Term] id: CHEBI:16980 name: geranial alt_id: CHEBI:14296 alt_id: CHEBI:24218 alt_id: CHEBI:5327 def: "A citral that has formula C10H16O." [] synonym: "(2E)-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "Geranial" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=WTEVQBCEXWBHNA-JXMROGBWBB" RELATED InChIKey [ChEBI:] synonym: "trans-Citral" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:141-27-5 "CAS Registry Number" xref: KEGG COMPOUND:5392-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C01499 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010003 "LIPID MAPS instance" is_a: CHEBI:23317 ! citrals [Term] id: CHEBI:16981 name: O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine alt_id: CHEBI:12944 alt_id: CHEBI:20967 alt_id: CHEBI:4146 def: "A serine derivative that has formula C17H30N2O13." [] synonym: "(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranosyloxy)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "(2S)-3-[D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyloxy]-2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H30N2O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1/f/h19,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDMCWZFLLGVIID-YLJLVAQLDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04776 "KEGG COMPOUND" is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:16982 name: (R,R)-butane-2,3-diol alt_id: CHEBI:11017 alt_id: CHEBI:18709 alt_id: CHEBI:357 alt_id: CHEBI:41249 def: "A butanediol that has formula C4H10O2." [] synonym: "(2R,3R)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-(-)-butane-2,3-diol" RELATED [ChemIDplus:] synonym: "(R,R)-2,3-BUTANEDIOL" RELATED [PDBeChem:] synonym: "(R,R)-2,3-Butanediol" RELATED [KEGG COMPOUND:] synonym: "(R,R)-2,3-Butylene glycol" RELATED [KEGG COMPOUND:] synonym: "(R,R)-Butane-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWBTYPJTUOEWEK-QWWZWVQMBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1718901 "Beilstein Registry Number" xref: ChemIDplus:24347-58-8 "CAS Registry Number" xref: Gmelin:141781 "Gmelin Registry Number" xref: KEGG COMPOUND:24347-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C03044 "KEGG COMPOUND" xref: NIST Chemistry WebBook:24347-58-8 "CAS Registry Number" xref: PDBeChem:BU3 "PDBeChem" is_a: CHEBI:22944 ! butanediols relationship: is_enantiomer_of CHEBI:16812 ! (S,S)-butane-2,3-diol [Term] id: CHEBI:16984 name: N-acetylimidazole alt_id: CHEBI:12467 alt_id: CHEBI:21611 alt_id: CHEBI:7204 def: "A N-acylimidazole that has formula C5H6N2O." [] synonym: "1-acetyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Acetylimidazole" RELATED [NIST Chemistry WebBook:] synonym: "Acetylimidazole" RELATED [NIST Chemistry WebBook:] synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)n1ccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VIHYIVKEECZGOU-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N-Acetylimidazole" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:2466-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C02560 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2466-76-4 "CAS Registry Number" is_a: CHEBI:38308 ! N-acylimidazole [Term] id: CHEBI:16985 name: 5beta-androstane-3,17-dione alt_id: CHEBI:12176 alt_id: CHEBI:20660 alt_id: CHEBI:2145 alt_id: CHEBI:40692 def: "An androstane-3,17-dione that has formula C19H28O2." [] synonym: "5beta-androstane-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-androstane-3,17-dione" EXACT [ChEBI:] synonym: "5beta-Androstane-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAJWOBJTTGJROA-QJISAEMRBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1229-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C03772 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020058 "LIPID MAPS instance" is_a: CHEBI:22542 ! androstane-3,17-dione [Term] id: CHEBI:16986 name: 1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide alt_id: CHEBI:11189 alt_id: CHEBI:18963 alt_id: CHEBI:569 def: "A pyridinium salt that has formula C14H18N3O2.Br." [] synonym: "1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:] synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [ChEBI:] synonym: "3-(2-hydroxyethyl)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-2-methylpyridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1" RELATED SMILES [ChEBI:] synonym: "C14H18N3O2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H17N3O2.BrH/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19;/h3-4,6,8,18H,5,7,9H2,1-2H3;1H/fC14H18N3O2.Br/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLLOMHPIZIGHBI-BHYARUJYCL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04908 "KEGG COMPOUND" is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:38340 ! hydroxypyrimidine is_a: CHEBI:48369 ! organic bromide salt [Term] id: CHEBI:16987 name: 1-piperideine-6-carboxylate alt_id: CHEBI:11409 alt_id: CHEBI:19295 def: "A pyridinemonocarboxylate that has formula C6H8NO2." [] synonym: "2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1CCCC=N1" RELATED SMILES [ChEBI:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "delta-1-Piperideine-6-carboxylate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/fC6H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-XVERIBBLCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:26921 ! tetrahydropyridine is_a: CHEBI:38181 ! pyridinemonocarboxylate relationship: is_conjugate_base_of CHEBI:49015 ! 1-piperideine-6-carboxylic acid [Term] id: CHEBI:16988 name: D-ribose alt_id: CHEBI:13011 alt_id: CHEBI:21078 synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "D-Rib" RELATED [JCBN:] synonym: "D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33942 ! ribose [Term] id: CHEBI:16989 name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid alt_id: CHEBI:11759 alt_id: CHEBI:1464 alt_id: CHEBI:19971 def: "A furoic acid that has formula C7H6O6." [] synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-2,5-dihydro-5-oxofuran-2-acetic acid" RELATED [UniProt:] synonym: "4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "4-carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/f/h8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUXSMUBBURPLF-CLBBIOQLCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1OC(=O)C=C1C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04553 "KEGG COMPOUND" is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid is_a: CHEBI:36055 ! furoic acid [Term] id: CHEBI:16990 name: bilirubin alt_id: CHEBI:13898 alt_id: CHEBI:22870 alt_id: CHEBI:3099 alt_id: CHEBI:585660 def: "A linear tetrapyrrole, product of heme degradation. It is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin." [] synonym: "1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" RELATED [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21H,24H)-dione" RELATED [JCBN:] synonym: "bilirubin" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilirubin" EXACT [KEGG COMPOUND:] synonym: "bilirubin IXalpha" RELATED [ChEBI:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPYKTIZUTYGOLE-PNMSQERCDR" RELATED InChIKey [ChEBI:] xref: Beilstein:74376 "Beilstein Registry Number" xref: ChemIDplus:635-65-4 "CAS Registry Number" xref: Gmelin:411033 "Gmelin Registry Number" xref: KEGG COMPOUND:635-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C00486 "KEGG COMPOUND" is_a: CHEBI:36735 ! biladienes [Term] id: CHEBI:16991 name: deoxyribonucleic acid alt_id: CHEBI:13302 alt_id: CHEBI:21123 alt_id: CHEBI:33698 alt_id: CHEBI:4291 def: "High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms." [] synonym: "(Deoxyribonucleotide)m" RELATED [KEGG COMPOUND:] synonym: "(Deoxyribonucleotide)n" RELATED [KEGG COMPOUND:] synonym: "(Deoxyribonucleotide)n+m" RELATED [KEGG COMPOUND:] synonym: "Deoxyribonucleic acid" EXACT [KEGG COMPOUND:] synonym: "deoxyribonucleic acids" RELATED [ChEBI:] synonym: "deoxyribonucleic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "Desoxyribonukleinsaeure" RELATED [ChEBI:] synonym: "desoxyribose nucleic acid" RELATED [ChemIDplus:] synonym: "DNA" RELATED [IUPAC:] synonym: "DNA" RELATED [KEGG COMPOUND:] synonym: "DNA" RELATED [UniProt:] synonym: "DNAn" RELATED [KEGG COMPOUND:] synonym: "DNAn+1" RELATED [KEGG COMPOUND:] synonym: "DNS" RELATED [ChEBI:] synonym: "thymus nucleic acid" RELATED [ChEBI:] xref: ChemIDplus:9007-49-2 "CAS Registry Number" xref: KEGG COMPOUND:9007-49-2 "CAS Registry Number" xref: KEGG COMPOUND:C00039 "KEGG COMPOUND" is_a: CHEBI:33696 ! nucleic acid relationship: has_part CHEBI:33793 ! canonical deoxyribonucleoside residue relationship: has_part CHEBI:50298 ! canonical deoxyribonucleotide residue [Term] id: CHEBI:16992 name: 2-hydroxy-3-oxopropanoic acid alt_id: CHEBI:1123 alt_id: CHEBI:11583 alt_id: CHEBI:15194 alt_id: CHEBI:19605 def: "A 2-hydroxy monocarboxylic acid that has formula C3H4O4." [] synonym: "2-Hydroxy-3-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWBAFPFNGRFSFB-BRMMOCHJCA" RELATED InChIKey [ChEBI:] synonym: "Tartronate semialdehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01146 "KEGG COMPOUND" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:16993 name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid alt_id: CHEBI:1033 alt_id: CHEBI:11534 alt_id: CHEBI:19491 alt_id: CHEBI:19493 def: "A furoic acid that has formula C7H6O6." [] synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid" EXACT [UniProt:] synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxy-2,5-dihydro-5-oxo-2-furanacetic acid" RELATED [ChemIDplus:] synonym: "2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxymuconolactone" RELATED [KEGG COMPOUND:] synonym: "4-carboxymuconolactone" RELATED [ChEBI:] synonym: "5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "5-carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "carboxymuconolactone" RELATED [ChemIDplus:] synonym: "gamma-Carboxymuconolactone" RELATED [KEGG COMPOUND:] synonym: "gamma-carboxymuconolactone" RELATED [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/f/h8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-CLBBIOQLCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1(OC(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1373472 "Beilstein Registry Number" xref: ChemIDplus:13249-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C01278 "KEGG COMPOUND" is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid is_a: CHEBI:36055 ! furoic acid [Term] id: CHEBI:16994 name: 1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosine alt_id: CHEBI:11199 alt_id: CHEBI:18974 alt_id: CHEBI:580 is_a: CHEBI:18390 ! D-galactosyl-N-acylsphingosine is_a: CHEBI:19408 ! 2-N-(2-hydroxyacyl)sphingosine [Term] id: CHEBI:16995 name: oxalic acid alt_id: CHEBI:25730 alt_id: CHEBI:347097 alt_id: CHEBI:44583 alt_id: CHEBI:7811 def: "The simplest dicarboxylic acid, comprising two connected carboxyl groups." [] synonym: "C2H2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethandisaeure" RELATED [ChEBI:] synonym: "ethane-1,2-dioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Ethanedioic acid" RELATED [KEGG COMPOUND:] synonym: "H2ox" RELATED [IUPAC:] synonym: "HOOCCOOH" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBZPKHOEPUJKR-URFANOEDCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "oxalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxalic acid" EXACT [KEGG COMPOUND:] synonym: "OXALIC ACID" EXACT [PDBeChem:] synonym: "Oxalsaeure" RELATED [ChEBI:] xref: Beilstein:385686 "Beilstein Registry Number" xref: ChemIDplus:144-62-7 "CAS Registry Number" xref: Gmelin:2208 "Gmelin Registry Number" xref: KEGG COMPOUND:144-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C00209 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170031 "LIPID MAPS instance" xref: NIST Chemistry WebBook:144-62-7 "CAS Registry Number" xref: PDBeChem:OXD "PDBeChem" is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:46904 ! oxalate(1-) [Term] id: CHEBI:16996 name: L-histidinol phosphate alt_id: CHEBI:13119 alt_id: CHEBI:21327 alt_id: CHEBI:43319 alt_id: CHEBI:6242 def: "A phosphoethanolamine that has formula C6H12N3O4P." [] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1/f/h8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNDERHTHMWBSI-VQTYHHDUDA" RELATED InChIKey [ChEBI:] synonym: "L-Histidinol phosphate" EXACT [KEGG COMPOUND:] synonym: "N[C@H](COP(O)(O)=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER" RELATED [PDBeChem:] xref: Beilstein:792319 "Beilstein Registry Number" xref: KEGG COMPOUND:25679-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C01100 "KEGG COMPOUND" xref: PDBeChem:HSA "PDBeChem" is_a: CHEBI:36711 ! phosphoethanolamine relationship: has_functional_parent CHEBI:16255 ! L-histidinol [Term] id: CHEBI:16997 name: propane-1,2-diol alt_id: CHEBI:142689 alt_id: CHEBI:14899 alt_id: CHEBI:8469 def: "A member of the propane-1,2-diols that has formula C3H8O2." [] synonym: "1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNIAPMSPPWPWGF-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "Propylene glycol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:57-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C00583 "KEGG COMPOUND" is_a: CHEBI:13643 ! glycol is_a: CHEBI:26284 ! propane-1,2-diols [Term] id: CHEBI:16998 name: D-phenylalanine alt_id: CHEBI:13007 alt_id: CHEBI:21067 alt_id: CHEBI:42207 alt_id: CHEBI:4224 alt_id: CHEBI:453820 def: "A phenylalanine that has formula C9H11NO2." [] synonym: "(2R)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-PHENYLALANINE" EXACT [PDBeChem:] synonym: "D-Phenylalanine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-XZZDZRIKDO" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "phenylalanine D-form" RELATED [ChemIDplus:] xref: Beilstein:2804068 "Beilstein Registry Number" xref: ChemIDplus:673-06-3 "CAS Registry Number" xref: Gmelin:83219 "Gmelin Registry Number" xref: KEGG COMPOUND:673-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C02265 "KEGG COMPOUND" xref: PDBeChem:DPN "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:28044 ! phenylalanine relationship: is_conjugate_acid_of CHEBI:32494 ! D-phenylalaninate relationship: is_conjugate_base_of CHEBI:32495 ! D-phenylalaninium relationship: is_enantiomer_of CHEBI:17295 ! L-phenylalanine [Term] id: CHEBI:16999 name: 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine alt_id: CHEBI:11223 alt_id: CHEBI:18987 alt_id: CHEBI:584 synonym: "1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "C27H52NO9PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC[C@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04792 "KEGG COMPOUND" is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine relationship: is_conjugate_acid_of CHEBI:57982 ! 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine betaine [Term] id: CHEBI:17000 name: tropate alt_id: CHEBI:15268 alt_id: CHEBI:27156 synonym: "3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JACRWUWPXAESPB-IXJKMYCHCI" RELATED InChIKey [ChEBI:] synonym: "OCC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: ChEBI:C01456 "KEGG COMPOUND" xref: Gmelin:329096 "Gmelin Registry Number" xref: KEGG COMPOUND:529-64-6 "CAS Registry Number" xref: KEGG COMPOUND:552-63-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:30765 ! tropic acid [Term] id: CHEBI:17001 name: 7,8-dihydroneopterin alt_id: CHEBI:1001 alt_id: CHEBI:11510 alt_id: CHEBI:19454 alt_id: CHEBI:30567 alt_id: CHEBI:44427 def: "A neopterin that has formula C9H13N5O4." [] synonym: "2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE" RELATED [PDBeChem:] synonym: "7,8-Dihydroneopterin" EXACT [ChemIDplus:] synonym: "C9H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroneopterin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1/f/h11,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YQIFAMYNGGOTFB-GNMQIGCEDG" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:2291612 "Beilstein Registry Number" xref: Beilstein:7096689 "Beilstein Registry Number" xref: Beilstein:8572370 "Beilstein Registry Number" xref: ChemIDplus:1218-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C04874 "KEGG COMPOUND" xref: PDBeChem:NPR "PDBeChem" is_a: CHEBI:25500 ! neopterins is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:17002 name: cholesterol ester alt_id: CHEBI:13983 alt_id: CHEBI:23205 alt_id: CHEBI:3660 def: "Cholesterol esterified at the 3-hydroxy group." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C28H45O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholesterol ester" EXACT [KEGG COMPOUND:] synonym: "cholesterol esters" RELATED [ChEBI:] xref: KEGG COMPOUND:C02530 "KEGG COMPOUND" is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:17007 name: 1-(3,4-dimethoxyphenyl)ethane-1,2-diol alt_id: CHEBI:11187 alt_id: CHEBI:18960 alt_id: CHEBI:567 def: "An ethanediol that has formula C10H14O4." [] synonym: "1-(3,4-Dimethoxyphenyl)ethane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "1-(3,4-dimethoxyphenyl)ethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1OC)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KFMXFWBXSCYUCM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16644 "KEGG COMPOUND" is_a: CHEBI:23976 ! ethanediol [Term] id: CHEBI:17009 name: GDP-L-fucose alt_id: CHEBI:13335 alt_id: CHEBI:21162 alt_id: CHEBI:5221 def: "A GDP-hexose that has formula C16H25N5O15P2." [] synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GDP-L-fucose" EXACT [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(6-deoxy-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-XJEXODTADN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00325 "KEGG COMPOUND" is_a: CHEBI:21167 ! GDP-hexose [Term] id: CHEBI:17010 name: S-inosyl-L-homocysteine alt_id: CHEBI:12747 alt_id: CHEBI:22053 alt_id: CHEBI:8961 def: "L-homocysteine substituted at sulfur by a 5'-deoxyinosin-5'-yl group." [] synonym: "C14H19N5O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1/f/h22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=VNPWVMVYUSNFAW-CYQQTGIADI" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(5'-deoxyinosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Inosyl-L-homocysteine" EXACT [KEGG COMPOUND:] xref: Beilstein:1185800 "Beilstein Registry Number" xref: KEGG COMPOUND:C03431 "KEGG COMPOUND" is_a: CHEBI:24610 ! homocysteines [Term] id: CHEBI:17011 name: 5-dehydro-D-fructose alt_id: CHEBI:12119 alt_id: CHEBI:2050 alt_id: CHEBI:20563 synonym: "5-dehydro-D-fructose" EXACT [ChEBI:] synonym: "5-Dehydro-D-fructose" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-threo-hexo-2,5-diulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWQIYVPBMVSGCL-PHDIDXHHBE" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00273 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15824 ! D-fructose [Term] id: CHEBI:17012 name: N-acetylneuraminic acid alt_id: CHEBI:21620 alt_id: CHEBI:7214 def: "A member of the N-acetylneuraminic acids that has formula C11H19NO9." [] synonym: "5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG COMPOUND:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C11H19NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-LBHWZUEKDS" RELATED InChIKey [ChEBI:] synonym: "N-Acetylneuraminic acid" EXACT [KEGG COMPOUND:] synonym: "Neu5Ac" RELATED [KEGG COMPOUND:] xref: Beilstein:2951361 "Beilstein Registry Number" xref: KEGG COMPOUND:131-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C00270 "KEGG COMPOUND" is_a: CHEBI:21622 ! N-acetylneuraminic acids relationship: is_conjugate_acid_of CHEBI:35418 ! N-acetylneuraminate [Term] id: CHEBI:17013 name: dTMP alt_id: CHEBI:10529 alt_id: CHEBI:14092 alt_id: CHEBI:15246 alt_id: CHEBI:45759 alt_id: CHEBI:46036 alt_id: CHEBI:47711 alt_id: CHEBI:503842 def: "A thymidine 5'-monophosphate that has formula C10H15N2O8P." [] synonym: "5'-thymidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Thymidylic acid" RELATED [KEGG COMPOUND:] synonym: "5'-TMP" RELATED [ChemIDplus:] synonym: "5-methyl-dUMP" RELATED [ChemIDplus:] synonym: "C10H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "deoxyribosylthymine monophosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYOZYWVXFNDGLU-IUUZYFMUDD" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-(dihydrogen phosphate)" RELATED [CBN:] synonym: "Thymidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "thymidine 5'-phosphoric acid" RELATED [ChemIDplus:] synonym: "Thymidine monophosphate" RELATED [KEGG COMPOUND:] synonym: "thymidine-5'-monophosphoric acid" RELATED [ChemIDplus:] synonym: "THYMIDINE-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "Thymidylate" RELATED [KEGG COMPOUND:] synonym: "Thymidylic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:47541 "Beilstein Registry Number" xref: ChemIDplus:365-07-1 "CAS Registry Number" xref: KEGG COMPOUND:365-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C00364 "KEGG COMPOUND" xref: PDBeChem:TdF10 "PDBeChem" xref: PDBeChem:TMPdF10 "PDBeChem" is_a: CHEBI:15245 ! thymidine 5'-monophosphate relationship: is_conjugate_acid_of CHEBI:46960 ! dTMP(-) relationship: is_enantiomer_of CHEBI:42112 ! 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine [Term] id: CHEBI:17015 name: riboflavin alt_id: CHEBI:15044 alt_id: CHEBI:27299 alt_id: CHEBI:331022 alt_id: CHEBI:45214 alt_id: CHEBI:529204 alt_id: CHEBI:8843 def: "D-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide." [] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol" RELATED [NIST Chemistry WebBook:] synonym: "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-dimethyl-9-D-ribitylisoalloxazine" RELATED [ChemIDplus:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [ChEBI:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine" RELATED [ChemIDplus:] synonym: "7,8-Dimethyl-10-ribitylisoalloxazine" RELATED [KEGG COMPOUND:] synonym: "C17H20N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUNGANRZJHBGPY-QHBRKJKEDE" RELATED InChIKey [ChEBI:] synonym: "Lactoflavin" RELATED [KEGG COMPOUND:] synonym: "riboflavin" RELATED INN [ChemIDplus:] synonym: "riboflavin" EXACT [ChEMBL:] synonym: "Riboflavin" EXACT [KEGG COMPOUND:] synonym: "riboflavina" RELATED INN [ChemIDplus:] synonym: "riboflavine" RELATED INN [ChemIDplus:] synonym: "RIBOFLAVINE" RELATED [PDBeChem:] synonym: "riboflavinum" RELATED INN [ChemIDplus:] synonym: "vitamin B2" RELATED [ChEBI:] synonym: "Vitamin B2" RELATED [KEGG COMPOUND:] synonym: "vitamin G" RELATED [DrugBank:] xref: Beilstein:97831 "Beilstein Registry Number" xref: ChemIDplus:83-88-5 "CAS Registry Number" xref: DrugBank:DB00140 "DrugBank" xref: KEGG COMPOUND:83-88-5 "CAS Registry Number" xref: KEGG COMPOUND:C00255 "KEGG COMPOUND" xref: KEGG DRUG:D00050 "KEGG DRUG" xref: NIST Chemistry WebBook:83-88-5 "CAS Registry Number" xref: Patent:US2807611 "Patent" xref: Patent:US2876169 "Patent" xref: PDBeChem:RBF "PDBeChem" is_a: CHEBI:30527 ! flavin relationship: has_role CHEBI:27314 ! water-soluble vitamin relationship: is_conjugate_acid_of CHEBI:57986 ! riboflavin(1-) [Term] id: CHEBI:17016 name: L-methionine S-oxide alt_id: CHEBI:13142 alt_id: CHEBI:21361 alt_id: CHEBI:585978 alt_id: CHEBI:6272 def: "A methionine S-oxide that has formula C5H11NO3S." [] synonym: "(2S)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-RYJQWJQRDS" RELATED InChIKey [ChEBI:] synonym: "L-methionine S-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine S-oxide" EXACT [UniProt:] synonym: "L-Methionine S-oxide" EXACT [KEGG COMPOUND:] synonym: "L-methionine sulfoxide" RELATED [ChemIDplus:] synonym: "methionine S-oxide" RELATED [ChemIDplus:] xref: Beilstein:1723794 "Beilstein Registry Number" xref: ChemIDplus:3226-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C02989 "KEGG COMPOUND" is_a: CHEBI:49033 ! methionine S-oxide [Term] id: CHEBI:17019 name: (R)-amygdalin alt_id: CHEBI:10997 alt_id: CHEBI:18681 alt_id: CHEBI:336 alt_id: CHEBI:554509 def: "An amygdalin that has formula C20H27NO11." [] synonym: "(-)-D-mandelonitrile beta-D-gentiobioside" RELATED [ChEBI:] synonym: "(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Amygdalin" EXACT [KEGG COMPOUND:] synonym: "(R)-Amygdaloside" RELATED [KEGG COMPOUND:] synonym: "(R)-Laenitrile" RELATED [KEGG COMPOUND:] synonym: "C20H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "D(-)-mandelonitrile-beta-D-gentiobioside" RELATED [ChemIDplus:] synonym: "D-amygdalin" RELATED [ChemIDplus:] synonym: "D-mandelonitrile-beta-D-glucosido-6-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "InChI=1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUCIJNAGGSZNQT-JHSLDZJXBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:66856 "Beilstein Registry Number" xref: ChemIDplus:29883-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C01982 "KEGG COMPOUND" is_a: CHEBI:27613 ! amygdalin relationship: has_functional_parent CHEBI:18450 ! (R)-mandelonitrile relationship: has_role CHEBI:23436 ! cyanogenic glycoside [Term] id: CHEBI:17020 name: glucomannan alt_id: CHEBI:11105 alt_id: CHEBI:11106 alt_id: CHEBI:18834 alt_id: CHEBI:24263 alt_id: CHEBI:283 alt_id: CHEBI:5410 is_a: CHEBI:28808 ! mannan [Term] id: CHEBI:17021 name: R-S-glutathione alt_id: CHEBI:13430 alt_id: CHEBI:22005 alt_id: CHEBI:8745 is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:17023 name: 2-hydroxyadipic acid alt_id: CHEBI:1145 alt_id: CHEBI:11590 alt_id: CHEBI:19627 def: "An adipic acid derivative having a 2-hydroxy substituent." [] synonym: "2-Hydroxyadipate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxyadipic acid" EXACT [UniProt:] synonym: "2-hydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyhexanedioic acid" RELATED [ChemIDplus:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-PSPNOWEWCS" RELATED InChIKey [ChEBI:] synonym: "OC(CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:18294-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C02360 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170049 "LIPID MAPS instance" is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: has_functional_parent CHEBI:30832 ! adipic acid [Term] id: CHEBI:17025 name: (S)-dihydroorotic acid alt_id: CHEBI:18778 alt_id: CHEBI:417 def: "A dihydroorotic acid that has formula C5H6N2O4." [] synonym: "(4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4,5-dihydroorotic acid" RELATED [ChEBI:] synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydro-L-orotic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1/f/h6-7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFIVEPVSAGBUSI-VJJRETEWDC" RELATED InChIKey [ChEBI:] synonym: "L-Dihydroorotic acid" RELATED [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] xref: Beilstein:83957 "Beilstein Registry Number" xref: Gmelin:1473795 "Gmelin Registry Number" xref: KEGG COMPOUND:5988-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C00337 "KEGG COMPOUND" is_a: CHEBI:30865 ! dihydroorotic acid relationship: is_conjugate_acid_of CHEBI:30864 ! (S)-dihydroorotate relationship: is_enantiomer_of CHEBI:30866 ! (R)-dihydroorotic acid [Term] id: CHEBI:17026 name: progesterone alt_id: CHEBI:112825 alt_id: CHEBI:133298 alt_id: CHEBI:142288 alt_id: CHEBI:14896 alt_id: CHEBI:149794 alt_id: CHEBI:18798 alt_id: CHEBI:206999 alt_id: CHEBI:26269 alt_id: CHEBI:304758 alt_id: CHEBI:312359 alt_id: CHEBI:327276 alt_id: CHEBI:439 alt_id: CHEBI:45786 alt_id: CHEBI:8453 def: "A steroid hormone that has formula C21H30O2." [] synonym: "(S)-4-Pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "(S)-Pregn-4-en-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "(S)-Progesterone" RELATED [KEGG COMPOUND:] synonym: "17alpha-progesterone" RELATED [NIST Chemistry WebBook:] synonym: "4-Pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "Agolutin" RELATED [NIST Chemistry WebBook:] synonym: "Akrolutin" RELATED [ChEBI:] synonym: "C21H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "corpus luteum hormone" RELATED [ChemIDplus:] synonym: "Crinone" RELATED [ChemIDplus:] synonym: "Delta(4)-pregnene-3,20-dione" RELATED [ChEBI:] synonym: "Gelbkoerperhormon" RELATED [ChEBI:] synonym: "InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJKFOVLPORLFTN-LEKSSAKUBC" RELATED InChIKey [ChEBI:] synonym: "luteohormone" RELATED [ChemIDplus:] synonym: "pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Progesteron" RELATED [ChEBI:] synonym: "PROGESTERONE" EXACT [PDBeChem:] synonym: "Progesterone" EXACT [KEGG COMPOUND:] xref: Beilstein:1915950 "Beilstein Registry Number" xref: ChemIDplus:57-83-0 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: DrugBank:DB00396 "DrugBank" xref: Gmelin:708590 "Gmelin Registry Number" xref: KEGG COMPOUND:57-83-0 "CAS Registry Number" xref: KEGG COMPOUND:C00410 "KEGG COMPOUND" xref: KEGG DRUG:D00066 "KEGG DRUG" xref: NIST Chemistry WebBook:57-83-0 "CAS Registry Number" xref: PDBeChem:STR "PDBeChem" is_a: CHEBI:26764 ! steroid hormone is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:17027 name: allysine alt_id: CHEBI:11519 alt_id: CHEBI:13764 alt_id: CHEBI:2605 def: "An alpha-amino acid that has formula C6H11NO3." [] synonym: "2-amino-5-formylvaleric acid" RELATED [ChemIDplus:] synonym: "2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoadipate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "6-oxonorleucine" RELATED [ChemIDplus:] synonym: "[H]C(=O)CCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "allysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Allysine" EXACT [KEGG COMPOUND:] synonym: "alpha-aminoadipic acid delta-semialdehyde" RELATED [ChemIDplus:] synonym: "alpha-aminoadipic delta-semialdehyde" RELATED [ChemIDplus:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "HCO-[CH2]3-CH(NH2)-COOH" RELATED [IUPAC:] synonym: "InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GFXYTQPNNXGICT-BGGKNDAXCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1857434 "Beilstein Registry Number" xref: ChemIDplus:1962-83-0 "CAS Registry Number" xref: KEGG COMPOUND:1962-83-0 "CAS Registry Number" xref: KEGG COMPOUND:C01475 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:17028 name: 2-dehydro-3-deoxy-D-galactonic acid alt_id: CHEBI:1056 alt_id: CHEBI:11547 alt_id: CHEBI:19527 def: "A galactonic acid that has formula C6H10O6." [] synonym: "2-Dehydro-3-deoxy-D-galactonate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-galactonate" RELATED [ChEBI:] synonym: "3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAMZTWLKIDIOP-RVSKMFMHDY" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01216 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33777 ! galactonic acids relationship: has_functional_parent CHEBI:24149 ! galactonic acid [Term] id: CHEBI:17029 name: chitin alt_id: CHEBI:13962 alt_id: CHEBI:23099 alt_id: CHEBI:3596 def: "A N-acylglucosamine that has formula (C8H13NO5)n." [] synonym: "(1->4)-2-acetamido-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C8H13NO5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n" RELATED [KEGG COMPOUND:] synonym: "[4)-beta-D-GlcpNAc(1->]n" RELATED [IUPAC:] synonym: "beta-1,4-Poly-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "chitin" EXACT [IUPAC:] synonym: "Chitin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1/f/h25-27H" RELATED InChI [ChEBI:] synonym: "InChIKey=WZZVUHWLNMNWLW-IRGKDUGGDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1398-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C00461 "KEGG COMPOUND" is_a: CHEBI:21638 ! N-acylglucosamine is_a: CHEBI:22506 ! aminoglycan [Term] id: CHEBI:17030 name: cycloartenol alt_id: CHEBI:14044 alt_id: CHEBI:20841 alt_id: CHEBI:3995 alt_id: CHEBI:479088 alt_id: CHEBI:522144 alt_id: CHEBI:543869 def: "A pentacyclic triterpenoid that has formula C30H50O." [] synonym: "9beta,19-Cyclo-24-lanosten-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "9beta,19-cyclolanost-24-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H](C(C)CCC=C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cycloartenol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONQRKEUAIJMULO-YBXTVTTCBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:469-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C01902 "KEGG COMPOUND" is_a: CHEBI:25872 ! pentacyclic triterpenoid is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20265 ! lanostane [Term] id: CHEBI:17031 name: chelirubine alt_id: CHEBI:13959 alt_id: CHEBI:3587 synonym: "5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H16NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chelirubine" EXACT [KEGG COMPOUND:] synonym: "COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNSBFHHWMMKJAM-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18203-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C06327 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 ! sanguinarine [Term] id: CHEBI:17032 name: 2-dehydro-3-deoxy-D-gluconic acid alt_id: CHEBI:1059 alt_id: CHEBI:11550 alt_id: CHEBI:19530 def: "A gluconic acid that has formula C6H10O6." [] synonym: "2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPAMZTWLKIDIOP-APCKPMDBDK" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00204 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33772 ! gluconic acids relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid [Term] id: CHEBI:17033 name: biliverdin alt_id: CHEBI:13901 alt_id: CHEBI:13902 alt_id: CHEBI:22875 alt_id: CHEBI:3102 alt_id: CHEBI:41124 alt_id: CHEBI:585662 def: "A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase." [] synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione" RELATED [JCBN:] synonym: "biliverdin" EXACT IUPAC_NAME [IUPAC:] synonym: "Biliverdin" EXACT [KEGG COMPOUND:] synonym: "Biliverdin IXalpha" RELATED [KEGG COMPOUND:] synonym: "Biliverdine" RELATED [ChemIDplus:] synonym: "BILIVERDINE IX ALPHA" RELATED [PDBeChem:] synonym: "C33H34N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUVFDKTZJNUPP-ZQIRQOEFDP" RELATED InChIKey [ChEBI:] xref: Beilstein:74351 "Beilstein Registry Number" xref: ChemIDplus:114-25-0 "CAS Registry Number" xref: KEGG COMPOUND:114-25-0 "CAS Registry Number" xref: KEGG COMPOUND:C00500 "KEGG COMPOUND" xref: PDBeChem:BLA "PDBeChem" is_a: CHEBI:22869 ! bilins [Term] id: CHEBI:17034 name: octadecanal alt_id: CHEBI:14679 alt_id: CHEBI:25628 alt_id: CHEBI:7722 def: "An aldehyde that has formula C18H36O." [] synonym: "C18H36O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FWWQKRXKHIRPJY-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Octadecanal" EXACT [KEGG COMPOUND:] synonym: "stearaldehyde" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:638-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C01838 "KEGG COMPOUND" xref: LIPID MAPS:LMFA06000098 "LIPID MAPS instance" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:17036 name: dibenzo[1,4]dioxine-2,3-dione alt_id: CHEBI:14138 alt_id: CHEBI:23679 alt_id: CHEBI:4498 def: "A dibenzodioxine that has formula C12H6O4." [] synonym: "C12H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dibenzo[1,4]dioxin-2,3-dione" RELATED [KEGG COMPOUND:] synonym: "dibenzo[b,e][1,4]dioxine-2,3-dione" RELATED [IUPAC:] synonym: "Diphenylene dioxide 2,3-quinone" RELATED [ChemIDplus:] synonym: "InChI=1/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=OEZWQQMRIGCJRU-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O=c1cc2oc3ccccc3oc2cc1=O" RELATED SMILES [ChEBI:] synonym: "oxanthrene-2,3-dione" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1376588 "Beilstein Registry Number" xref: ChemIDplus:6859-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C03861 "KEGG COMPOUND" is_a: CHEBI:23825 ! dibenzodioxine [Term] id: CHEBI:17037 name: geissoschizine alt_id: CHEBI:14292 alt_id: CHEBI:24201 alt_id: CHEBI:5282 def: "An indole alkaloid that has formula C21H24N2O3." [] synonym: "[H][C@@]12C[C@H](C(C=O)C(=O)OC)\\C(CN1CCc1c2[nH]c2ccccc12)=C/C" RELATED SMILES [ChEBI:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)-" RELATED [ChemIDplus:] synonym: "Geissoschizine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUOFTPXWUVYOOQ-LZNZQLKFBR" RELATED InChIKey [ChEBI:] synonym: "methyl (19E)-16-formylcoryn-19-en-17-oate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:439-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C02151 "KEGG COMPOUND" is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:17038 name: 24-methylidene-5alpha-cholest-8-en-3beta-ol alt_id: CHEBI:11663 alt_id: CHEBI:1306 alt_id: CHEBI:19811 def: "A 5alpha-cholest-8-en-3beta-ol that has formula C28H46O." [] synonym: "24-methylene-5alpha-cholest-8-en-3beta-ol" RELATED [ChEBI:] synonym: "24-Methylene-5alpha-cholest-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "24-methylidene-5alpha-cholest-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLQKYSPHBZMASJ-QKPORZECBD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04525 "KEGG COMPOUND" xref: LIPID MAPS:LMST01030095 "LIPID MAPS instance" is_a: CHEBI:16608 ! 5alpha-cholest-8-en-3beta-ol [Term] id: CHEBI:17039 name: D-glucurono-6,2-lactone alt_id: CHEBI:12977 alt_id: CHEBI:21019 alt_id: CHEBI:4180 def: "A glucuronolactone that has formula C6H8O6." [] synonym: "[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glucurono-6,2-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucurono-6,2-lactone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBQGSJDKHSBLDG-MBMOQRBOBV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03387 "KEGG COMPOUND" is_a: CHEBI:24301 ! glucuronolactone relationship: has_functional_parent CHEBI:4178 ! D-glucuronic acid [Term] id: CHEBI:17040 name: (carboxymethoxy)succinic acid alt_id: CHEBI:13946 alt_id: CHEBI:23032 alt_id: CHEBI:3409 def: "A tricarboxylic acid that has formula C6H8O7." [] synonym: "(Carboxymethoxy) succinic acid" RELATED [KEGG COMPOUND:] synonym: "(carboxymethoxy)succinic acid" EXACT [UniProt:] synonym: "2-(carboxymethoxy)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carboxymethyloxysuccinate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CIOXZGOUEYHNBF-CUNNJMNPCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)COC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:38945-27-6 "CAS Registry Number" xref: KEGG COMPOUND:C03600 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:17041 name: (S)-N-methylcoclaurine alt_id: CHEBI:11056 alt_id: CHEBI:11057 alt_id: CHEBI:18768 alt_id: CHEBI:430 alt_id: CHEBI:604317 def: "A N-methylcoclaurine that has formula C18H21NO3." [] synonym: "(1S)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(S)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "(S)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "(S)-N-methylcoclaurine" EXACT [ChEBI:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOKVLBSSPUTWLV-INIZCTEOBD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3423-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C05176 "KEGG COMPOUND" is_a: CHEBI:38818 ! N-methylcoclaurine [Term] id: CHEBI:17042 name: tetrachlorohydroquinone alt_id: CHEBI:15217 alt_id: CHEBI:26891 alt_id: CHEBI:9472 def: "A chlorohydroquinone that has formula C6H2Cl4O2." [] synonym: "2,3,5,6-tetrachloro-1,4-benzenediol" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetrachlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5,6-Tetrachlorohydroquinone" RELATED [KEGG COMPOUND:] synonym: "C6H2Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydro-p-chloranil" RELATED [ChemIDplus:] synonym: "InChI=1/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=STOSPPMGXZPHKP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "TeCH" RELATED [UM-BBD:] synonym: "tetrachloro-p-benzohydroquinone" RELATED [NIST Chemistry WebBook:] synonym: "Tetrachlorohydroquinone" EXACT [KEGG COMPOUND:] xref: ChEBI:c0327 "UM-BBD compID" xref: ChemIDplus:1876374 "Beilstein Registry Number" xref: ChemIDplus:87-87-6 "CAS Registry Number" xref: Gmelin:279912 "Gmelin Registry Number" xref: KEGG COMPOUND:87-87-6 "CAS Registry Number" xref: KEGG COMPOUND:C03434 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-87-6 "CAS Registry Number" is_a: CHEBI:23147 ! chlorohydroquinones relationship: has_functional_parent CHEBI:36697 ! 1,2,4,5-tetrachlorobenzene [Term] id: CHEBI:17043 name: biphenyl-2-ol alt_id: CHEBI:1146 alt_id: CHEBI:11591 alt_id: CHEBI:19629 alt_id: CHEBI:278507 def: "A hydroxybiphenyl that has formula C12H10O." [] synonym: "2-Biphenylol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLEMOWNGBBNAJR-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "o-diphenylol" RELATED [ChemIDplus:] synonym: "o-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "o-hydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "o-phenylphenol" RELATED [ChemIDplus:] synonym: "Oc1ccccc1-c1ccccc1" RELATED SMILES [ChEBI:] xref: ChEBI:c0269 "UM-BBD compID" xref: ChemIDplus:90-43-7 "CAS Registry Number" xref: KEGG COMPOUND:90-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C02499 "KEGG COMPOUND" xref: NIST Chemistry WebBook:90-43-7 "CAS Registry Number" is_a: CHEBI:24681 ! hydroxybiphenyls [Term] id: CHEBI:17044 name: D-glucitol 6-phosphate alt_id: CHEBI:13021 alt_id: CHEBI:15094 alt_id: CHEBI:21093 alt_id: CHEBI:4247 alt_id: CHEBI:45426 alt_id: CHEBI:9202 def: "An alditol 6-phosphate that has formula C6H15O9P." [] synonym: "6-O-phosphono-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glucitol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucitol, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-Sorbitol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-sorbitol 6-phosphate" RELATED [UniProt:] synonym: "InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-AMXJKQDCDY" RELATED InChIKey [ChEBI:] synonym: "Sorbitol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sorbitol-6-phosphate" RELATED [ChemIDplus:] xref: ChemIDplus:20479-58-7 "CAS Registry Number" xref: KEGG COMPOUND:C01096 "KEGG COMPOUND" is_a: CHEBI:26725 ! glucitol phosphate is_a: CHEBI:35375 ! alditol 6-phosphate relationship: has_functional_parent CHEBI:17924 ! D-glucitol [Term] id: CHEBI:17045 name: dinitrogen oxide alt_id: CHEBI:14661 alt_id: CHEBI:25568 alt_id: CHEBI:44250 alt_id: CHEBI:7598 def: "A nitrogen oxide that has formula N2O." [] synonym: "diazyne 1-oxide" RELATED [NIST Chemistry WebBook:] synonym: "Dinitrogen monoxide" RELATED [KEGG COMPOUND:] synonym: "dinitrogen oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Dinitrogen oxide" EXACT [KEGG COMPOUND:] synonym: "Distickstoffmonoxid" RELATED [ChEBI:] synonym: "factitious air" RELATED [ChemIDplus:] synonym: "gaz hilarant" RELATED [ChEBI:] synonym: "InChI=1/N2O/c1-2-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GQPLMRYTRLFLPF-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Lachgas" RELATED [ChEBI:] synonym: "laughing gas" RELATED [ChemIDplus:] synonym: "N2O" RELATED [IUPAC:] synonym: "N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "nitrogen protoxide" RELATED [ChemIDplus:] synonym: "nitrogenium oxydulatum" RELATED [ChEBI:] synonym: "Nitrous oxide" RELATED [KEGG COMPOUND:] synonym: "NITROUS OXIDE" RELATED [PDBeChem:] synonym: "NNO" RELATED [IUPAC:] synonym: "O=N#N" RELATED SMILES [ChEBI:] synonym: "oxidodinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxyde nitreux" RELATED [ChEBI:] synonym: "protoxyde d'azote" RELATED [ChemIDplus:] synonym: "Stickstoff(I)-oxid" RELATED [ChEBI:] xref: Beilstein:8137358 "Beilstein Registry Number" xref: ChemIDplus:10024-97-2 "CAS Registry Number" xref: Gmelin:2153410 "Gmelin Registry Number" xref: KEGG COMPOUND:10024-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C00887 "KEGG COMPOUND" xref: NIST Chemistry WebBook:10024-97-2 "CAS Registry Number" xref: PDBeChem:N2O "PDBeChem" xref: UM-BBD:c0650 "UM-BBD compID" is_a: CHEBI:35196 ! nitrogen oxide relationship: has_role CHEBI:38870 ! inhalation anaesthetic [Term] id: CHEBI:17047 name: all-trans-undecaprenyl diphosphate alt_id: CHEBI:15284 alt_id: CHEBI:27192 alt_id: CHEBI:9863 def: "An undecaprenyl diphosphate that has formula C55H92O7P2." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H92O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) ester" RELATED [ChemIDplus:] synonym: "InChI=1/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+/f/h56-57,59H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-SRUSZIDTDT" RELATED InChIKey [ChEBI:] synonym: "Undecaprenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "undecaprenyl diphosphate" RELATED [UniProt:] synonym: "Undecaprenyl pyrophosphate" RELATED [ChemIDplus:] synonym: "UndPP" RELATED [ChemIDplus:] synonym: "UndPP" RELATED [LIPID MAPS:] xref: ChemIDplus:31867-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C03543 "KEGG COMPOUND" xref: LIPID MAPS:LMPR03030004 "LIPID MAPS instance" is_a: CHEBI:27193 ! undecaprenyl phosphate is_a: CHEBI:53042 ! undecaprenyl diphosphate [Term] id: CHEBI:17048 name: nororientaline alt_id: CHEBI:14669 alt_id: CHEBI:25595 alt_id: CHEBI:7636 def: "An isoquinolinol that has formula C18H21NO4." [] synonym: "1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CC2NCCc3cc(OC)c(O)cc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WQTCGADWPORGNB-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Nororientaline" EXACT [KEGG COMPOUND:] xref: Beilstein:314888 "Beilstein Registry Number" xref: KEGG COMPOUND:C05317 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:24923 ! isoquinolinol [Term] id: CHEBI:17049 name: 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol alt_id: CHEBI:12189 alt_id: CHEBI:12964 alt_id: CHEBI:20998 alt_id: CHEBI:4166 alt_id: CHEBI:53054 def: "A glucosaminylphosphatidylinositol compound consisting of D-glucosamine joined to 1-phosphatidyl-1D-myo-inositol via a (1->6)-alpha-linkage." [] synonym: "6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C17H28NO17PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucosaminylphosphatidylinositol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04248 "KEGG COMPOUND" xref: KEGG GLYCAN:G00144 "KEGG GLYCAN" is_a: CHEBI:24275 ! glucosaminylphosphatidylinositol relationship: is_tautomer_of CHEBI:57997 ! 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion [Term] id: CHEBI:17050 name: 3-phosphoglyceric acid alt_id: CHEBI:11882 alt_id: CHEBI:1659 alt_id: CHEBI:239699 alt_id: CHEBI:24345 def: "A monophosphoglyceric acid that has formula C3H7O7P." [] synonym: "2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "3-phosphoglyceric acid" EXACT [UniProt:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycerate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "glycerate 3-phosphates" RELATED [ChEBI:] synonym: "InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPPGNTCRNQQC-JYGMYEITCG" RELATED InChIKey [ChEBI:] synonym: "OC(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00597 "KEGG COMPOUND" is_a: CHEBI:25405 ! monophosphoglyceric acid relationship: has_functional_parent CHEBI:33508 ! glyceric acid [Term] id: CHEBI:17051 name: fluoride alt_id: CHEBI:14271 alt_id: CHEBI:408051 alt_id: CHEBI:49593 alt_id: CHEBI:5113 def: "A monoatomic fluorine that has formula F." [] synonym: "[F-]" RELATED SMILES [ChEBI:] synonym: "F" RELATED FORMULA [KEGG COMPOUND:] synonym: "F(-)" RELATED [IUPAC:] synonym: "F-" RELATED [KEGG COMPOUND:] synonym: "fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluoride" EXACT [KEGG COMPOUND:] synonym: "FLUORIDE ION" RELATED [PDBeChem:] synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorine anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/FH/h1H/p-1/fF/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHYYFGTRYWZRS-SBGXAHRHCZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16984-48-8 "CAS Registry Number" xref: Gmelin:14905 "Gmelin Registry Number" xref: KEGG COMPOUND:C00742 "KEGG COMPOUND" xref: NIST Chemistry WebBook:16984-48-8 "CAS Registry Number" xref: PDBeChem:F "PDBeChem" is_a: CHEBI:16042 ! halide anion is_a: CHEBI:36895 ! monoatomic fluorine relationship: is_conjugate_base_of CHEBI:29228 ! hydrogen fluoride [Term] id: CHEBI:17052 name: 3-phosphoshikimic acid alt_id: CHEBI:11886 alt_id: CHEBI:15084 alt_id: CHEBI:20195 alt_id: CHEBI:258117 alt_id: CHEBI:9134 def: "A phosphoshikimic acid that has formula C7H11O8P." [] synonym: "C7H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1/f/h10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYOJSKGCWNAKGW-JBLHSOQDDH" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Shikimate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Shikimate 5-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03175 "KEGG COMPOUND" is_a: CHEBI:37412 ! phosphoshikimic acid relationship: has_functional_parent CHEBI:16119 ! shikimic acid [Term] id: CHEBI:17053 name: L-aspartic acid alt_id: CHEBI:109311 alt_id: CHEBI:21247 alt_id: CHEBI:40913 alt_id: CHEBI:6193 def: "An aspartic acid that has formula C4H7NO4." [] synonym: "(2S)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-aminobutanedioic acid" RELATED [ChEBI:] synonym: "(S)-2-aminosuccinic acid" RELATED [ChEBI:] synonym: "2-Aminosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "Asp" RELATED [ChEBI:] synonym: "ASPARTIC ACID" RELATED [PDBeChem:] synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D" RELATED [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-WHFJSZMODF" RELATED InChIKey [ChEBI:] synonym: "L-Asparaginsaeure" RELATED [ChEBI:] synonym: "L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Aspartic acid" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723530 "Beilstein Registry Number" xref: ChemIDplus:56-84-8 "CAS Registry Number" xref: Gmelin:3333 "Gmelin Registry Number" xref: KEGG COMPOUND:56-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C00049 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-84-8 "CAS Registry Number" xref: PDBeChem:ASP_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:22660 ! aspartic acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: is_conjugate_acid_of CHEBI:29991 ! L-aspartate(1-) relationship: is_enantiomer_of CHEBI:17364 ! D-aspartic acid [Term] id: CHEBI:17056 name: 1-carboxyvinyl carboxyphosphonate alt_id: CHEBI:11252 alt_id: CHEBI:19033 alt_id: CHEBI:617 def: "A phosphonic ester that has formula C4H5O7P." [] synonym: "1-carboxyethenyl hydrogen carboxyphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Carboxyvinyl carboxyphosphonate" EXACT [KEGG COMPOUND:] synonym: "C4H5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carboxyphosphonoenolpyruvate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/f/h5,7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUFGTSGSICQBX-WCJAAGLVCI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=C)OP(O)(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06367 "KEGG COMPOUND" is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester [Term] id: CHEBI:17057 name: cellobiose alt_id: CHEBI:13952 alt_id: CHEBI:23061 alt_id: CHEBI:3522 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "1-beta-D-Glucopyranosyl-4-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "4-(beta-D-glucosido)-D-glucose" RELATED [ChemIDplus:] synonym: "4-beta-D-glucopyranosyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "4-O-beta-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cellobiose" EXACT [KEGG COMPOUND:] synonym: "cellose" RELATED [ChemIDplus:] synonym: "D-(+)-cellobiose" RELATED [ChemIDplus:] synonym: "D-cellobiose" RELATED [ChemIDplus:] synonym: "D-glucosyl-beta-(1-4)-D-glucose" RELATED [ChemIDplus:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-CUHNMECIBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292744 "Beilstein Registry Number" xref: ChemIDplus:528-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C00185 "KEGG COMPOUND" xref: NIST Chemistry WebBook:528-50-7 "CAS Registry Number" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:17058 name: 3-dehydroecdysone alt_id: CHEBI:11780 alt_id: CHEBI:1486 alt_id: CHEBI:19996 def: "A 3-oxo steroid that has formula C27H42O6." [] synonym: "(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione" RELATED [ChemIDplus:] synonym: "3-Dehydroecdysone" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H42O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDSSFVCRVUQMRG-OSCDMYCUBL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:39750-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C02513 "KEGG COMPOUND" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:17059 name: 2-methylcholine alt_id: CHEBI:11617 alt_id: CHEBI:1202 alt_id: CHEBI:19694 alt_id: CHEBI:271469 def: "A choline that has formula C6H16NO." [] synonym: "2-hydroxy-N,N,N-trimethylpropanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylcholine" EXACT [KEGG COMPOUND:] synonym: "beta-Methylcholine" RELATED [ChemIDplus:] synonym: "beta-methylcholine" RELATED [ChEBI:] synonym: "C6H16NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPKKMFOXWKNEEN-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:1738004 "Beilstein Registry Number" xref: ChemIDplus:7562-87-0 "CAS Registry Number" xref: Gmelin:362803 "Gmelin Registry Number" xref: KEGG COMPOUND:C02224 "KEGG COMPOUND" is_a: CHEBI:23217 ! cholines [Term] id: CHEBI:17061 name: D-glutamine alt_id: CHEBI:12980 alt_id: CHEBI:21024 alt_id: CHEBI:4184 def: "A glutamine that has formula C5H10N2O3." [] synonym: "(2R)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "(2R)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "(R)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "D-Glutamin" RELATED [ChEBI:] synonym: "D-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glutamine" EXACT [KEGG COMPOUND:] synonym: "D-Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1/f/h9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-WICUAGIRDB" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723796 "Beilstein Registry Number" xref: ChemIDplus:5959-95-5 "CAS Registry Number" xref: Gmelin:1318700 "Gmelin Registry Number" xref: KEGG COMPOUND:5959-95-5 "CAS Registry Number" xref: KEGG COMPOUND:C00819 "KEGG COMPOUND" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:28300 ! glutamine relationship: is_conjugate_acid_of CHEBI:32672 ! D-glutaminate relationship: is_conjugate_base_of CHEBI:32673 ! D-glutaminium relationship: is_enantiomer_of CHEBI:18050 ! L-glutamine [Term] id: CHEBI:17062 name: primary aliphatic amine alt_id: CHEBI:13431 alt_id: CHEBI:8749 synonym: "CH4NR" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[*]" RELATED SMILES [ChEBI:] synonym: "primary aliphatic amines" RELATED [ChEBI:] synonym: "RCH2NH2" RELATED [ChEBI:] synonym: "RCH2NH2" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00375 "KEGG COMPOUND" is_a: CHEBI:32877 ! primary amine relationship: is_conjugate_base_of CHEBI:58001 ! primary aliphatic ammonium ion [Term] id: CHEBI:17063 name: L-erythrulose 1-phosphate alt_id: CHEBI:23959 alt_id: CHEBI:4849 def: "An erythrulose 1-phosphate that has formula C4H9O7P." [] synonym: "(3S)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,4-dihydroxy-1-(phosphonooxy)-2-butanone" RELATED [ChemIDplus:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Erythrulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZCZUVPSFJZERP-ZDHMDXAVDG" RELATED InChIKey [ChEBI:] synonym: "L-erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1711143 "Beilstein Registry Number" xref: ChemIDplus:16409-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C03394 "KEGG COMPOUND" is_a: CHEBI:14216 ! erythrulose 1-phosphate relationship: has_functional_parent CHEBI:27913 ! L-erythrulose relationship: is_enantiomer_of CHEBI:48262 ! D-erythrulose 1-phosphate [Term] id: CHEBI:17064 name: 4-nitroaniline alt_id: CHEBI:113467 alt_id: CHEBI:12032 alt_id: CHEBI:1910 alt_id: CHEBI:20455 alt_id: CHEBI:44545 def: "A nitroaniline that has formula C6H6N2O2." [] synonym: "1-amino-4-nitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-nitraniline" RELATED [NIST Chemistry WebBook:] synonym: "4-nitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitroaniline" EXACT [KEGG COMPOUND:] synonym: "4-NITROANILINE" EXACT [PDBeChem:] synonym: "4-Nitrobenzeneamine" RELATED [KEGG COMPOUND:] synonym: "C6H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TYMLOMAKGOJONV-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "p-aminonitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "p-nitraniline" RELATED [NIST Chemistry WebBook:] synonym: "p-Nitroaniline" RELATED [KEGG COMPOUND:] synonym: "p-nitrophenylamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:508690 "Beilstein Registry Number" xref: ChemIDplus:100-01-6 "CAS Registry Number" xref: Gmelin:27331 "Gmelin Registry Number" xref: KEGG COMPOUND:100-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C02126 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-01-6 "CAS Registry Number" xref: PDBeChem:NIT "PDBeChem" is_a: CHEBI:25550 ! nitroaniline [Term] id: CHEBI:17065 name: 3',5'-cyclic CMP alt_id: CHEBI:11674 alt_id: CHEBI:1326 alt_id: CHEBI:19828 alt_id: CHEBI:217466 def: "A 3',5'-cyclic pyrimidine nucleotide that has formula C9H12N3O7P." [] synonym: "3',5'-Cyclic CMP" EXACT [KEGG COMPOUND:] synonym: "C9H12N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "cCMP" RELATED [ChEBI:] synonym: "Cyclic cmp" RELATED [ChemIDplus:] synonym: "cytidine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine, cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1/f/h15H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WCPTXJJVVDAEMW-YTHAMAEFDP" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: ChemIDplus:3616-08-8 "CAS Registry Number" xref: KEGG COMPOUND:3616-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C00941 "KEGG COMPOUND" is_a: CHEBI:19835 ! 3',5'-cyclic pyrimidine nucleotide [Term] id: CHEBI:17066 name: (R)-3-hydroxybutyric acid alt_id: CHEBI:18666 alt_id: CHEBI:322 def: "The D-enantiomer of butyric acid carrying a hydroxy substituent at C-3. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics." [] synonym: "(3R)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-beta-hydroxybutyric acid" RELATED [ChEBI:] synonym: "(R)-3-Hydroxybutanoic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxybutyric acid" EXACT [KEGG COMPOUND:] synonym: "3-D-hydroxybutyric acid" RELATED [ChEBI:] synonym: "3-delta-hydroxybutyric acid" RELATED [ChEBI:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "D-3-hydroxybutyric acid" RELATED [ChEBI:] synonym: "delta-(-)-3-hydroxybutyric acid" RELATED [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-BOGZQWFHDR" RELATED InChIKey [ChEBI:] xref: Beilstein:172058 "Beilstein Registry Number" xref: ChemIDplus:625-72-9 "CAS Registry Number" xref: CiteXplore:19304817 "PubMed citation" xref: KEGG COMPOUND:C01089 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050243 "LIPID MAPS instance" is_a: CHEBI:20067 ! 3-hydroxybutyric acid is_a: CHEBI:24654 ! hydroxy fatty acid relationship: is_conjugate_acid_of CHEBI:10983 ! (R)-3-hydroxybutyrate relationship: is_enantiomer_of CHEBI:17290 ! (S)-3-hydroxybutyric acid [Term] id: CHEBI:17068 name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA alt_id: CHEBI:11996 alt_id: CHEBI:1844 alt_id: CHEBI:20381 def: "A 3-hydroxypropionyl-CoA that has formula C31H46N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1/f/h33-34,46-47,49,51H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SDNPOBCYTJKZSD-ZHKDIKDHDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07303 "KEGG COMPOUND" is_a: CHEBI:20081 ! 3-hydroxypropionyl-CoA relationship: has_functional_parent CHEBI:15539 ! propionyl-CoA [Term] id: CHEBI:17069 name: 3-hydroxybenzyl alcohol alt_id: CHEBI:11830 alt_id: CHEBI:1540 alt_id: CHEBI:20066 def: "A hydroxybenzyl alcohol that has formula C7H8O2." [] synonym: "3-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybenzenemethanol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxybenzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKVJCVWFVRATSG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "OCc1cccc(O)c1" RELATED SMILES [ChEBI:] xref: ChEBI:c0054 "UM-BBD compID" xref: KEGG COMPOUND:620-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C03351 "KEGG COMPOUND" is_a: CHEBI:24679 ! hydroxybenzyl alcohol [Term] id: CHEBI:17071 name: glycolaldehyde alt_id: CHEBI:14347 alt_id: CHEBI:24386 alt_id: CHEBI:5474 def: "A member of the glycolaldehydes that has formula C2H4O2." [] synonym: "[H]C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycolaldehyde" EXACT [KEGG COMPOUND:] synonym: "hydroxyacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H4O2/c3-1-2-4/h1,4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WGCNASOHLSPBMP-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:141-46-8 "CAS Registry Number" xref: KEGG COMPOUND:C00266 "KEGG COMPOUND" is_a: CHEBI:24387 ! glycolaldehydes [Term] id: CHEBI:17072 name: N-amidino-L-aspartic acid alt_id: CHEBI:21670 alt_id: CHEBI:7245 def: "A N-amidino-amino acid that has formula C5H9N3O4." [] synonym: "(2S)-2-carbamimidamidobutanedioic acid" RELATED [IUPAC:] synonym: "C5H9N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Guanidinosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1/f/h6,8-9,11H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHOUVWJCQOYGG-IJHHFYAVDO" RELATED InChIKey [ChEBI:] synonym: "L-N-amidinoaspartic acid" RELATED [ChemIDplus:] synonym: "N-(aminoiminomethyl)-L-aspartic acid" RELATED [ChemIDplus:] synonym: "N-Amidino-L-aspartic acid" EXACT [KEGG COMPOUND:] synonym: "N-carbamimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=N)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1726856 "Beilstein Registry Number" xref: ChemIDplus:6133-30-8 "CAS Registry Number" xref: KEGG COMPOUND:6133-30-8 "CAS Registry Number" xref: KEGG COMPOUND:C03139 "KEGG COMPOUND" is_a: CHEBI:21672 ! N-amidino-amino acid is_a: CHEBI:22661 ! aspartic acid derivative relationship: has_functional_parent CHEBI:17053 ! L-aspartic acid relationship: is_conjugate_acid_of CHEBI:32813 ! N-amidino-L-aspartate [Term] id: CHEBI:17073 name: Cypridina luciferin alt_id: CHEBI:12419 alt_id: CHEBI:20885 alt_id: CHEBI:4043 def: "An imidazopyrazine that has formula C22H27N7O." [] synonym: "1-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl}propyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "[3-[3,7-dihydro-6-(1H-indol-3-yl)-2-[(S)-1-methyl-6-propyl]-3-oxoimidazo[1,2-a]pyrazin-8-yl]propyl]guanidine" RELATED [IUBMB:] synonym: "[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C22H27N7O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cypridina luciferin" EXACT [KEGG COMPOUND:] synonym: "cypridinluciferin" RELATED [ChEBI:] synonym: "InChI=1/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1/f/h23,25H,24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWPWSXGBDMGKKS-QCXKVIIQDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7273-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C02825 "KEGG COMPOUND" is_a: CHEBI:24436 ! guanidines is_a: CHEBI:24828 ! indoles is_a: CHEBI:37847 ! imidazopyrazine relationship: has_parent_hydride CHEBI:37846 ! imidazo[1,2-a]pyrazine relationship: has_role CHEBI:25078 ! luciferin [Term] id: CHEBI:17074 name: cycasin alt_id: CHEBI:14043 alt_id: CHEBI:23441 alt_id: CHEBI:3986 def: "A beta-D-glucoside that has formula C8H16N2O7." [] synonym: "(methyl-ONN-azoxy)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucosyloxyazoxymethane" RELATED [ChemIDplus:] synonym: "C8H16N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Cycasin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHLRMABUJXBLCK-IRCVIWNGBN" RELATED InChIKey [ChEBI:] synonym: "Methylazoxymethanol glucoside" RELATED [ChemIDplus:] synonym: "Methylazoxymethyl-b-D-glucopyranoside" RELATED [ChemIDplus:] xref: KEGG COMPOUND:14901-08-7 "CAS Registry Number" xref: KEGG COMPOUND:C01418 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:29323 ! methylazoxymethanol [Term] id: CHEBI:17075 name: 6-hydroxyhexano-6-lactone alt_id: CHEBI:12216 alt_id: CHEBI:20726 alt_id: CHEBI:2190 def: "A lactone that has formula C6H10O3." [] synonym: "6-Hydroxyhexan-6-olide" RELATED [KEGG COMPOUND:] synonym: "7-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FXIBGWAZMBWMLW-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "OC1CCCCC(=O)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03241 "KEGG COMPOUND" is_a: CHEBI:25000 ! lactone relationship: has_parent_hydride CHEBI:49106 ! oxepane [Term] id: CHEBI:17076 name: streptomycin alt_id: CHEBI:15119 alt_id: CHEBI:26784 alt_id: CHEBI:45745 alt_id: CHEBI:9284 def: "A member of the streptomycins that has formula C21H39N7O12." [] synonym: "2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside" RELATED [ChemIDplus:] synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" RELATED [IUPAC:] synonym: "C21H39N7O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1/f/h22,24,27-28H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UCSJYZPVAKXKNQ-WYVOKUTCDY" RELATED InChIKey [ChEBI:] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Streptomycin" EXACT [KEGG COMPOUND:] synonym: "STREPTOMYCIN" EXACT [PDBeChem:] xref: Beilstein:74498 "Beilstein Registry Number" xref: ChemIDplus:57-92-1 "CAS Registry Number" xref: KEGG COMPOUND:57-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C00413 "KEGG COMPOUND" xref: PDBeChem:SRY "PDBeChem" is_a: CHEBI:26788 ! streptomycins relationship: has_functional_parent CHEBI:27405 ! streptidine [Term] id: CHEBI:17077 name: 2-carboxy-D-arabinitol alt_id: CHEBI:1034 alt_id: CHEBI:11536 alt_id: CHEBI:19495 synonym: "2-C-(hydroxymethyl)-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxy-D-arabinitol" EXACT [KEGG COMPOUND:] synonym: "2-carboxy-D-arabitol" RELATED [ChEBI:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XONDRGRALZTVKD-MPWMNKRKDT" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1726018 "Beilstein Registry Number" xref: KEGG COMPOUND:C03215 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18333 ! D-arabinitol [Term] id: CHEBI:17078 name: L-gamma-glutamyl-L-cysteinyl-beta-alanine alt_id: CHEBI:10571 alt_id: CHEBI:12401 alt_id: CHEBI:24186 def: "A gamma-glutamylcysteine that has formula C11H19N3O6S." [] synonym: "C11H19N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-L-glutamyl-L-cysteinyl-beta-alanine" RELATED [UniProt:] synonym: "gamma-L-Glutamyl-L-cysteinyl-beta-alanine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1/f/h13-14,16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=HKBNQXMLSMKLJV-VAGVGBAIDH" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinyl-beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04544 "KEGG COMPOUND" is_a: CHEBI:24195 ! gamma-glutamylcysteine [Term] id: CHEBI:17079 name: (S)-3'-hydroxy-N-methylcoclaurine alt_id: CHEBI:11040 alt_id: CHEBI:11678 alt_id: CHEBI:1344 alt_id: CHEBI:19850 synonym: "(S)-3'-Hydroxy-N-methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "3'-hydroxy-(S)-N-methylcoclaurine" RELATED [ChEBI:] synonym: "3'-Hydroxy-N-methyl-(S)-coclaurine" RELATED [KEGG COMPOUND:] synonym: "3'-hydroxy-N-methyl-(S)-coclaurine" RELATED [ChEBI:] synonym: "4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAUPWJBRVZCBQB-AWEZNQCLBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05202 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23347 ! coclaurine [Term] id: CHEBI:17081 name: dimethylmaleate(2-) alt_id: CHEBI:14174 alt_id: CHEBI:23811 alt_id: CHEBI:4622 synonym: "(2Z)-2,3-dimethylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(C([O-])=O)=C(/C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Dimethylmaleate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3-/fC6H6O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CGBYBGVMDAPUIH-ZVRWWIOMDT" RELATED InChIKey [ChEBI:] xref: Beilstein:3664409 "Beilstein Registry Number" xref: KEGG COMPOUND:488-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C00922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30780 ! maleate(2-) relationship: is_conjugate_base_of CHEBI:23812 ! dimethylmaleic acid [Term] id: CHEBI:17082 name: L-2-aminoadipate(2-) alt_id: CHEBI:13051 alt_id: CHEBI:13053 alt_id: CHEBI:21200 def: "An oxo dicarboxylate that has formula C6H9NO4." [] synonym: "(2S)-2-aminohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1/fC6H9NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-ZHXGCSFTDU" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36147 ! oxo dicarboxylate relationship: has_functional_parent CHEBI:17128 ! adipate(2-) relationship: is_conjugate_base_of CHEBI:37023 ! L-2-aminoadipic acid relationship: is_conjugate_base_of CHEBI:58672 ! L-2-aminoadipate(1-) [Term] id: CHEBI:17083 name: 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol alt_id: CHEBI:1003 alt_id: CHEBI:11511 alt_id: CHEBI:19456 def: "A dihydropterin that has formula C7H9N5O2." [] synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)/f/h9,14H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQNNQTXUGLUEV-ASKVWZBHCR" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(O)c2N=C(CO)CNc2n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01300 "KEGG COMPOUND" is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:17084 name: 2-hydroxyglutaric acid alt_id: CHEBI:1160 synonym: "2-hydroxyglutaric acid" EXACT [ChemIDplus:] synonym: "2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-AUDIXQRPCC" RELATED InChIKey [ChEBI:] synonym: "OC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723805 "Beilstein Registry Number" xref: ChemIDplus:2889-31-8 "CAS Registry Number" xref: KEGG COMPOUND:2889-31-8 "CAS Registry Number" xref: KEGG COMPOUND:C02630 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: is_conjugate_acid_of CHEBI:36149 ! 2-hydroxyglutarate(1-) [Term] id: CHEBI:17087 name: ketone alt_id: CHEBI:13427 alt_id: CHEBI:24974 alt_id: CHEBI:6127 alt_id: CHEBI:8742 def: "A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H)." [] synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:] synonym: "cetone" RELATED [ChEBI:] synonym: "COR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Keton" RELATED [ChEBI:] synonym: "Ketone" EXACT [KEGG COMPOUND:] synonym: "ketones" EXACT IUPAC_NAME [IUPAC:] synonym: "ketones" RELATED [ChEBI:] synonym: "R-CO-R'" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00709 "KEGG COMPOUND" xref: KEGG COMPOUND:C01450 "KEGG COMPOUND" is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:17088 name: acyl-sn-glycerol 3-phosphate alt_id: CHEBI:13726 alt_id: CHEBI:22224 alt_id: CHEBI:2460 synonym: "acyl-sn-glycerol 3-phosphate" EXACT [UniProt:] synonym: "Acyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "acyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C03849 "KEGG COMPOUND" is_a: CHEBI:26706 ! sn-glycerol 3-phosphates is_a: CHEBI:36570 ! monoacylglycerol phosphate [Term] id: CHEBI:17089 name: glycoprotein alt_id: CHEBI:14349 alt_id: CHEBI:5481 alt_id: CHEBI:5493 def: "A compound in which a carbohydrate component is covalently bound to a protein component." [] synonym: "[glycoprotein]" RELATED [UniProt:] synonym: "glicoproteina" RELATED [ChEBI:] synonym: "glicoproteinas" RELATED [ChEBI:] synonym: "Glycoprotein" EXACT [KEGG COMPOUND:] synonym: "glycoproteine" RELATED [ChEBI:] synonym: "glycoproteines" RELATED [ChEBI:] synonym: "glycoproteins" EXACT IUPAC_NAME [IUPAC:] synonym: "Glykoprotein" RELATED [ChEBI:] synonym: "Glykoproteine" RELATED [ChEBI:] xref: KEGG COMPOUND:C00326 "KEGG COMPOUND" is_a: CHEBI:33837 ! conjugated protein [Term] id: CHEBI:17090 name: (1R,2R,3R)-prephytoene diphosphate alt_id: CHEBI:26260 alt_id: CHEBI:8400 def: "A prephytoene diphosphate that has formula C40H68O7P2." [] synonym: "C40H68O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1/f/h41-42,44H" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNKTPCHZNAAO-NTURPFLSDG" RELATED InChIKey [ChEBI:] synonym: "Prephytoene diphosphate" RELATED [KEGG COMPOUND:] synonym: "{(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03427 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070253 "LIPID MAPS instance" is_a: CHEBI:14885 ! prephytoene diphosphate relationship: is_enantiomer_of CHEBI:50279 ! (1S,2S,3S)-prephytoene diphosphate [Term] id: CHEBI:17092 name: 3-chloro-D-alanine alt_id: CHEBI:11769 alt_id: CHEBI:1470 alt_id: CHEBI:173898 alt_id: CHEBI:19978 def: "A chloroalanine that has formula C3H6ClNO2." [] synonym: "3-chloro-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-D-alanine" EXACT [KEGG COMPOUND:] synonym: "3-chloro-D-alanine" EXACT [ChEBI:] synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ASBJGPTTYPEMLP-QKGSACKDDB" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCl)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02634 "KEGG COMPOUND" is_a: CHEBI:23127 ! chloroalanine [Term] id: CHEBI:17093 name: acetyl-[acyl-carrier protein] alt_id: CHEBI:13713 alt_id: CHEBI:2409 synonym: "Acetyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] synonym: "C2H3OSR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03939 "KEGG COMPOUND" is_a: CHEBI:16018 ! acyl-[acyl-carrier protein] relationship: has_part CHEBI:40574 ! acetyl group [Term] id: CHEBI:17094 name: 2-dehydropantoic acid alt_id: CHEBI:1071 alt_id: CHEBI:19545 synonym: "2-Dehydropantoate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PKVVTUWHANFMQC-BGGKNDAXCM" RELATED InChIKey [ChEBI:] synonym: "ketopantoic acid" RELATED [ChEBI:] xref: Beilstein:2242422 "Beilstein Registry Number" xref: KEGG COMPOUND:C00966 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:14737 ! pantoic acid relationship: is_conjugate_acid_of CHEBI:11561 ! 2-dehydropantoate [Term] id: CHEBI:17095 name: cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:10460 alt_id: CHEBI:12791 alt_id: CHEBI:20443 alt_id: CHEBI:23272 synonym: "1,2t-dihydroxy-4-methylcyclohexa-3,5-diene-1r-carboxylic acid" RELATED [IUPAC:] synonym: "1,t-2-dihydroxy-4-methylcyclohexa-3,5-diene-r-1-carboxylic acid" RELATED [IUPAC:] synonym: "4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "rel-(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9552064 "Beilstein Registry Number" xref: KEGG COMPOUND:C06729 "KEGG COMPOUND" xref: UM-BBD:c0203 "UM-BBD compID" is_a: CHEBI:23468 ! cyclohexadienecarboxylic acid [Term] id: CHEBI:17096 name: strictosidine aglycone alt_id: CHEBI:15123 alt_id: CHEBI:26793 alt_id: CHEBI:9289 def: "An alkaloid ester that has formula C21H24N2O4." [] synonym: "[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O)[C@]2([H])C=C)C(=O)OC)NCCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:] synonym: "C21H24N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLWDALZXJIPSY-LPIRWUFSBF" RELATED InChIKey [ChEBI:] synonym: "methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Strictosidine aglycone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:85925-13-9 "CAS Registry Number" xref: KEGG COMPOUND:C03309 "KEGG COMPOUND" is_a: CHEBI:38481 ! alkaloid ester is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:170963 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide alt_id: CHEBI:47115 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:17097 name: biphenyl alt_id: CHEBI:113725 alt_id: CHEBI:13909 alt_id: CHEBI:22887 alt_id: CHEBI:3113 def: "A member of the biphenyls that has formula C12H10." [] synonym: "1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Biphenyl" RELATED [KEGG COMPOUND:] synonym: "1,1'-Diphenyl" RELATED [KEGG COMPOUND:] synonym: "Biphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUOUZKKEUPVFJK-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Phenylbenzene" RELATED [KEGG COMPOUND:] xref: Beilstein:1634058 "Beilstein Registry Number" xref: ChEBI:c0371 "UM-BBD compID" xref: ChemIDplus:92-52-4 "CAS Registry Number" xref: Gmelin:3808 "Gmelin Registry Number" xref: KEGG COMPOUND:92-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C06588 "KEGG COMPOUND" xref: NIST Chemistry WebBook:92-52-4 "CAS Registry Number" is_a: CHEBI:22888 ! biphenyls [Term] id: CHEBI:17098 name: veratraldehyde alt_id: CHEBI:15306 alt_id: CHEBI:27280 alt_id: CHEBI:9950 def: "An arenecarbaldehyde that has formula C9H10O3." [] synonym: "3,4-dimethoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dimethoxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "3,4-dimethoxybenzaldehyde" RELATED [ChEBI:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C=O)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WJUFSDZVCOTFON-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Veratraldehyde" EXACT [KEGG COMPOUND:] synonym: "Veratric aldehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:120-14-9 "CAS Registry Number" xref: KEGG COMPOUND:C02201 "KEGG COMPOUND" is_a: CHEBI:33855 ! arenecarbaldehyde [Term] id: CHEBI:17099 name: aspulvinone H alt_id: CHEBI:13864 alt_id: CHEBI:22668 alt_id: CHEBI:2893 def: "An aspulvinone that has formula C27H28O5." [] synonym: "4-hydroxy-5-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspulvinone H" EXACT [KEGG COMPOUND:] synonym: "C27H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1cc(ccc1O)\\C=C1OC(=O)C(=C/1O)c1ccc(O)c(CC=C(C)C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=LFDYHAWYVIBCDT-OYKKKHCWBP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:57744-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C02008 "KEGG COMPOUND" is_a: CHEBI:22669 ! aspulvinone [Term] id: CHEBI:17100 name: L-arabinono-1,4-lactone alt_id: CHEBI:13075 alt_id: CHEBI:21231 alt_id: CHEBI:6180 def: "An arabinono-1,4-lactone that has formula C5H8O5." [] synonym: "(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUOKHACJLGPRHD-YVZJFKFKBQ" RELATED InChIKey [ChEBI:] synonym: "L-Arabino-1,4-lactone" RELATED [ChemIDplus:] synonym: "L-arabino-1,4-Lactone" RELATED [KEGG COMPOUND:] synonym: "L-arabinonic acid gamma-lactone" RELATED [ChEBI:] synonym: "L-Arabinonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "L-Arabinono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:82060 "Beilstein Registry Number" xref: ChemIDplus:51532-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C01114 "KEGG COMPOUND" is_a: CHEBI:37422 ! arabinono-1,4-lactone relationship: has_functional_parent CHEBI:33510 ! L-arabinonic acid relationship: is_enantiomer_of CHEBI:16292 ! D-arabinono-1,4-lactone [Term] id: CHEBI:17101 name: macarpine alt_id: CHEBI:14550 alt_id: CHEBI:6622 synonym: "5,7-dimethoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBVRPBAVNZNLKX-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Macarpine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:23594-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C06165 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 ! sanguinarine [Term] id: CHEBI:17102 name: phosphoramide alt_id: CHEBI:14827 alt_id: CHEBI:26076 alt_id: CHEBI:8162 is_a: CHEBI:33256 ! primary amide [Term] id: CHEBI:17103 name: N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:12457 alt_id: CHEBI:12565 alt_id: CHEBI:21525 alt_id: CHEBI:21527 alt_id: CHEBI:7130 synonym: "beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:] synonym: "C39H69N2O18R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ceramidetrihexoside" RELATED [KEGG COMPOUND:] synonym: "Ceramidetrisaccharide" RELATED [KEGG COMPOUND:] synonym: "Lc3Cer" RELATED [KEGG DRUG:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" RELATED [UniProt:] synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl-1,1'-beta-ceramide" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04845 "KEGG COMPOUND" xref: KEGG GLYCAN:G00036 "KEGG GLYCAN" is_a: CHEBI:36508 ! glycotriaosylceramide [Term] id: CHEBI:17104 name: 6-hydroxyprotopine alt_id: CHEBI:12220 alt_id: CHEBI:20732 alt_id: CHEBI:2201 synonym: "10-hydroxyprotopine" RELATED [IUBMB:] synonym: "6-hydroxy-7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxyprotopine" EXACT [KEGG COMPOUND:] synonym: "8-hydroxy-7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" RELATED [ChEBI:] synonym: "C20H19NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc1OCOc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QRZCXUNTBXMAPR-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05190 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16415 ! protopine [Term] id: CHEBI:17105 name: 4-maleylacetoacetate alt_id: CHEBI:12018 alt_id: CHEBI:20433 def: "An oxo dicarboxylate that has formula C8H6O6." [] synonym: "(2Z)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H6O6" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1-/fC8H6O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GACSIVHAIFQKTC-REBNFRNKDS" RELATED InChIKey [ChEBI:] xref: ChEBI:C01036 "KEGG COMPOUND" xref: ChEBI:c0109 "UM-BBD compID" is_a: CHEBI:36147 ! oxo dicarboxylate relationship: has_functional_parent CHEBI:36280 ! oct-2-enedioate relationship: is_conjugate_base_of CHEBI:47904 ! 4-maleylacetoacetic acid [Term] id: CHEBI:17106 name: 1-alkyl-sn-glycerol 3-phosphate alt_id: CHEBI:11216 alt_id: CHEBI:11245 alt_id: CHEBI:11246 alt_id: CHEBI:18981 alt_id: CHEBI:19015 alt_id: CHEBI:603 alt_id: CHEBI:654 synonym: "1-Alkyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-Alkyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "1-alkyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "1-O-Alkyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H8O6PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](CO[*])COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03968 "KEGG COMPOUND" is_a: CHEBI:22329 ! alkyl-sn-glycerol 3-phosphate relationship: is_conjugate_acid_of CHEBI:58014 ! 1-alkyl-sn-glycerol 3-phosphate(1-) [Term] id: CHEBI:171072 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-\{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide alt_id: CHEBI:45180 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:17108 name: D-arabinose alt_id: CHEBI:12915 alt_id: CHEBI:20914 alt_id: CHEBI:4103 synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Ara" RELATED [JCBN:] synonym: "D-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:10323-20-3 "CAS Registry Number" xref: KEGG COMPOUND:C00216 "KEGG COMPOUND" is_a: CHEBI:22599 ! arabinose [Term] id: CHEBI:17109 name: 7,8-dihydro-7,8-dihydroxykynurenic acid alt_id: CHEBI:12243 alt_id: CHEBI:20766 alt_id: CHEBI:2249 synonym: "4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydro-7,8-dihydroxykynurenate" RELATED [KEGG COMPOUND:] synonym: "C10H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLAWHKBFIBTIBH-YENFCIRVCM" RELATED InChIKey [ChEBI:] synonym: "OC1C=Cc2c(O)cc(nc2C1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01249 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18344 ! kynurenic acid [Term] id: CHEBI:17110 name: 1-guanidino-1-deoxy-scyllo-inositol alt_id: CHEBI:11256 alt_id: CHEBI:19042 alt_id: CHEBI:625 synonym: "1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine" RELATED [ChEBI:] synonym: "1-carbamimidamido-1-deoxy-scyllo-inositol" RELATED [ChEBI:] synonym: "1-carbamimidoylamino-1-deoxy-scyllo-inositol" RELATED [ChEBI:] synonym: "1-guanidino-1-deoxy-scyllo-inositol" EXACT [ChEBI:] synonym: "1-Guanidino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "C7H15N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1-,2-,3+,4+,5-,6-/f/h8,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXQDZCCPYLOHOJ-IQGCPUHBDD" RELATED InChIKey [ChEBI:] synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04280 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:17111 name: 5-O-phosphono-alpha-D-ribofuranosyl diphosphate alt_id: CHEBI:12159 alt_id: CHEBI:12160 alt_id: CHEBI:20625 alt_id: CHEBI:2121 alt_id: CHEBI:45139 def: "A 5-O-phosphono-D-ribofuranosyl diphosphate that has formula C5H13O14P3." [] synonym: "5-O-phosphono-alpha-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Phospho-alpha-D-ribose 1-diphosphate" RELATED [KEGG COMPOUND:] synonym: "5-Phosphoribosyl 1-pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "5-Phosphoribosyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus:] synonym: "ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID" RELATED [PDBeChem:] synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1/f/h8-9,11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQGCEDQWHSBAJP-QLVNEEDZDH" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "phosphoribosyl pyrophosphate" RELATED [ChemIDplus:] synonym: "phosphoribosylpyrophosphate" RELATED [ChEBI:] synonym: "PRib-PP" RELATED [CBN:] synonym: "PRPP" RELATED [KEGG COMPOUND:] xref: Beilstein:60403 "Beilstein Registry Number" xref: ChemIDplus:7540-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C00119 "KEGG COMPOUND" xref: PDBeChem:PRP "PDBeChem" is_a: CHEBI:48956 ! 5-O-phosphono-D-ribofuranosyl diphosphate relationship: has_functional_parent CHEBI:45506 ! alpha-D-ribose [Term] id: CHEBI:17113 name: erythritol alt_id: CHEBI:14215 alt_id: CHEBI:23946 alt_id: CHEBI:372804 alt_id: CHEBI:44263 alt_id: CHEBI:4840 def: "The meso-diastereomer of butane-1,2,3,4-tetrol." [] synonym: "(2R,3S)-butane-1,2,3,4-tetrol" RELATED [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Erythrit" RELATED [NIST Chemistry WebBook:] synonym: "Erythrite" RELATED [KEGG COMPOUND:] synonym: "Erythritol" EXACT [KEGG COMPOUND:] synonym: "erythro-tetritol" RELATED [IUPAC:] synonym: "Erythrol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXHWFMMPAWVPI-ZXZARUISBN" RELATED InChIKey [ChEBI:] synonym: "meso-erythritol" EXACT IUPAC_NAME [IUPAC:] synonym: "MESO-ERYTHRITOL" RELATED [PDBeChem:] synonym: "mesoerythritol" RELATED [ChemIDplus:] synonym: "OC[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "Phycite" RELATED [KEGG COMPOUND:] synonym: "Phycitol" RELATED [KEGG COMPOUND:] xref: Beilstein:1719753 "Beilstein Registry Number" xref: ChEMBL:12639570 "PubMed citation" xref: ChemIDplus:149-32-6 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:82499 "Gmelin Registry Number" xref: KEGG COMPOUND:149-32-6 "CAS Registry Number" xref: KEGG COMPOUND:C00503 "KEGG COMPOUND" xref: NIST Chemistry WebBook:149-32-6 "CAS Registry Number" xref: PDBeChem:MRY "PDBeChem" is_a: CHEBI:48299 ! butane-1,2,3,4-tetrol [Term] id: CHEBI:17114 name: N(5)-formyl-5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:12652 alt_id: CHEBI:21846 alt_id: CHEBI:43134 alt_id: CHEBI:7398 def: "A tetrahydromethanopterin that has formula C31H45N6O17P." [] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL" RELATED [PDBeChem:] synonym: "5-Formyl-5,6,7,8-tetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "5-formyl-5,6,7,8-tetrahydromethanopterin" RELATED [ChEBI:] synonym: "5-Formyl-H4MPT" RELATED [KEGG COMPOUND:] synonym: "[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "C31H45N6O17P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1/f/h34,36,41,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMPHWTMYCVTPKB-CYJFOTOEDL" RELATED InChIKey [ChEBI:] synonym: "N(5)-Formyltetrahydromethanopterin" RELATED [ChemIDplus:] synonym: "N5-formyl-5,6,7,8-tetrahydromethanopterin" RELATED [ChEBI:] xref: ChemIDplus:99451-79-3 "CAS Registry Number" xref: KEGG COMPOUND:99451-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C01274 "KEGG COMPOUND" xref: PDBeChem:H4Z "PDBeChem" is_a: CHEBI:26914 ! tetrahydromethanopterin [Term] id: CHEBI:17115 name: L-serine alt_id: CHEBI:109413 alt_id: CHEBI:13167 alt_id: CHEBI:21387 alt_id: CHEBI:45440 alt_id: CHEBI:45451 alt_id: CHEBI:45590 alt_id: CHEBI:45597 alt_id: CHEBI:45677 alt_id: CHEBI:6301 def: "The L-enantiomer of serine." [] synonym: "(2S)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "(S)-(-)-serine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-amino-3-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-serine" RELATED [ChemIDplus:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-ODVHTPRODA" RELATED InChIKey [ChEBI:] synonym: "L-(-)-serine" RELATED [NIST Chemistry WebBook:] synonym: "L-2-Amino-3-hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-3-Hydroxy-alanine" RELATED [KEGG COMPOUND:] synonym: "L-Serin" RELATED [ChEBI:] synonym: "L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Serine" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S" RELATED [ChEBI:] synonym: "Ser" RELATED [ChEBI:] synonym: "SERINE" RELATED [PDBeChem:] xref: Beilstein:1721404 "Beilstein Registry Number" xref: ChemIDplus:56-45-1 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:2570 "Gmelin Registry Number" xref: KEGG COMPOUND:56-45-1 "CAS Registry Number" xref: KEGG COMPOUND:C00065 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-45-1 "CAS Registry Number" xref: PDBeChem:SER "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:17822 ! serine relationship: is_conjugate_acid_of CHEBI:32836 ! L-serinate relationship: is_conjugate_base_of CHEBI:32837 ! L-serinium relationship: is_enantiomer_of CHEBI:16523 ! D-serine relationship: is_tautomer_of CHEBI:33384 ! L-serine zwitterion [Term] id: CHEBI:17117 name: 5-dehydro-4-deoxy-D-glucuronate alt_id: CHEBI:11985 alt_id: CHEBI:12118 alt_id: CHEBI:2049 alt_id: CHEBI:20562 def: "A hexuronate that has formula C6H7O6." [] synonym: "4-Deoxy-L-threo-5-hexosulose uronate" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-L-threo-hex-5-ulosuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-4-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1/fC6H7O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-WVMMGSNNDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04053 "KEGG COMPOUND" is_a: CHEBI:24591 ! hexuronate relationship: is_conjugate_base_of CHEBI:17782 ! 5-dehydro-4-deoxy-D-glucuronic acid [Term] id: CHEBI:17118 name: aldehydo-D-galactose alt_id: CHEBI:20956 def: "An aldehydo-galactose that has formula C6H12O6." [] synonym: "(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-KCDKBNATBB" RELATED InChIKey [ChEBI:] xref: Beilstein:1724619 "Beilstein Registry Number" is_a: CHEBI:12936 ! D-galactose is_a: CHEBI:37662 ! aldehydo-galactose relationship: is_enantiomer_of CHEBI:37617 ! aldehydo-L-galactose [Term] id: CHEBI:17119 name: fMet-tRNA(fMet) alt_id: CHEBI:12510 alt_id: CHEBI:12597 alt_id: CHEBI:7283 synonym: "fMet-tRNA(fMet)" EXACT [CBN:] synonym: "N-formyl-L-methionyl-tRNA(fMet)" RELATED [ChEBI:] synonym: "N-Formylmethionyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "N-formylmethionyl-tRNA(fMet)" RELATED [UniProt:] xref: KEGG COMPOUND:C03294 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:33794 ! tRNA(fMet) [Term] id: CHEBI:1712 name: 3alpha-hydroxy-5beta-pregnan-20-one alt_id: CHEBI:449429 def: "A 3-hydroxy-5beta-pregnan-20-one that has formula C21H34O2." [] synonym: "(3alpha,5beta)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-Hydroxy-5beta-pregnane-20-one" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "eltanolona" RELATED INN [ChemIDplus:] synonym: "eltanolone" RELATED INN [ChemIDplus:] synonym: "eltanolonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-YZRLXODZBF" RELATED InChIKey [ChEBI:] synonym: "pregnan-3alpha-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "pregnanolone" RELATED [ChemIDplus:] xref: Beilstein:3211364 "Beilstein Registry Number" xref: ChemIDplus:128-20-1 "CAS Registry Number" xref: KEGG COMPOUND:C05480 "KEGG COMPOUND" xref: NIST Chemistry WebBook:128-20-1 "CAS Registry Number" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:50171 ! 3-hydroxy-5beta-pregnan-20-one relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:38877 ! intravenous anaesthetic [Term] id: CHEBI:17120 name: hexanoate alt_id: CHEBI:14398 alt_id: CHEBI:24569 alt_id: CHEBI:606548 def: "A medium-chain fatty acid anion that has formula C6H11O2." [] synonym: "C6H11O2" RELATED FORMULA [ChEBI:] synonym: "caproate" RELATED [ChEBI:] synonym: "CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]4-COO(-)" RELATED [IUPAC:] synonym: "hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1/fC6H11O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUZZWVXGSFPDMH-SJYZYJPACC" RELATED InChIKey [ChEBI:] synonym: "nPnCO2 anion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3601453 "Beilstein Registry Number" xref: ChEBI:C01585 "KEGG COMPOUND" xref: Gmelin:326340 "Gmelin Registry Number" is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:17121 name: oxomalonate(2-) alt_id: CHEBI:14727 alt_id: CHEBI:25792 def: "An oxo dicarboxylate that has formula C3O5." [] synonym: "[O-]C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2/fC3O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEVLJKYYUVTRC-AHELXCEXCO" RELATED InChIKey [ChEBI:] synonym: "oxopropanedioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5807275 "Beilstein Registry Number" xref: ChEBI:C00830 "KEGG COMPOUND" xref: Gmelin:1783066 "Gmelin Registry Number" is_a: CHEBI:36147 ! oxo dicarboxylate relationship: has_functional_parent CHEBI:15792 ! malonate(2-) relationship: is_conjugate_base_of CHEBI:30843 ! oxomalonate(1-) [Term] id: CHEBI:17122 name: N-acetyl-D-mannosamine alt_id: CHEBI:12459 alt_id: CHEBI:12573 alt_id: CHEBI:21538 alt_id: CHEBI:7141 def: "A N-acyl-D-mannosamine that has formula C8H15NO6." [] synonym: "2-Acetamido-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ManNAc" RELATED [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLBDJOUHNCFQT-YVENRNPFDP" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-D-mannosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-mannosamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:3615-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00645 "KEGG COMPOUND" is_a: CHEBI:16062 ! N-acyl-D-mannosamine is_a: CHEBI:21601 ! N-acetyl-hexosamine [Term] id: CHEBI:17123 name: 2-aminoacrylic acid alt_id: CHEBI:1013 alt_id: CHEBI:11518 alt_id: CHEBI:23590 alt_id: CHEBI:41996 def: "A dehydroamino acid that has formula C3H5NO2." [] synonym: "2,3-didehydroalanine" RELATED [ChEBI:] synonym: "2-Aminoacrylate" RELATED [KEGG COMPOUND:] synonym: "2-aminoacrylic acid" EXACT [UniProt:] synonym: "2-aminoprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-dehydroalanine" RELATED [ChEBI:] synonym: "anhydroserine2-aminopropenoic acid" RELATED [ChEBI:] synonym: "C3H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dehydroalanine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBOJOOOTLPNST-JSWHHWTPCD" RELATED InChIKey [ChEBI:] synonym: "NC(=C)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1948-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C02218 "KEGG COMPOUND" is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:23591 ! dehydroamino acid [Term] id: CHEBI:17124 name: pyrimidine ribonucleoside alt_id: CHEBI:14983 alt_id: CHEBI:8678 is_a: CHEBI:39446 ! pyrimidine ribonucleosides [Term] id: CHEBI:17125 name: 6-acetamido-3-aminohexanoate alt_id: CHEBI:12202 alt_id: CHEBI:19962 alt_id: CHEBI:20691 def: "An organic anion that has formula C8H15N2O3." [] synonym: "6-acetamido-3-aminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(N)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/fC8H15N2O3/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZWIPOSTWTKSV-ZZOBDZJTCO" RELATED InChIKey [ChEBI:] xref: ChEBI:C03846 "KEGG COMPOUND" is_a: CHEBI:25696 ! organic anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:2164 ! 6-acetamido-3-aminohexanoic acid [Term] id: CHEBI:17126 name: carnitine alt_id: CHEBI:11817 alt_id: CHEBI:13947 alt_id: CHEBI:20047 alt_id: CHEBI:23038 alt_id: CHEBI:383927 def: "A gamma-amino acid that has formula C7H15NO3." [] synonym: "3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:1866665 "Beilstein Registry Number" xref: ChEBI:C00487 "KEGG COMPOUND" xref: ChemIDplus:461-06-3 "CAS Registry Number" xref: Patent:US4255449 "Patent" xref: Patent:US4315944 "Patent" is_a: CHEBI:22860 ! amino-acid betaine is_a: CHEBI:33707 ! gamma-amino acid relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:3424 ! carnitinium [Term] id: CHEBI:17127 name: glucotropeolin alt_id: CHEBI:14317 alt_id: CHEBI:22749 alt_id: CHEBI:24295 alt_id: CHEBI:5425 def: "An aralkylglucosinolate that has formula C14H19NO9S2." [] synonym: "1-S-[2-phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl glucosinolate" RELATED [ChEBI:] synonym: "benzylglucosinolate" RELATED [ChEBI:] synonym: "C14H19NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glucotropaeolin" RELATED [KEGG COMPOUND:] synonym: "Glucotropeolin" EXACT [KEGG COMPOUND:] synonym: "glucotropeolin" EXACT [UniProt:] synonym: "InChI=1/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=QQGLQYQXUKHWPX-VLKMVUILDL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1671233 "Beilstein Registry Number" xref: ChemIDplus:499-26-3 "CAS Registry Number" xref: KEGG COMPOUND:499-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C02153 "KEGG COMPOUND" is_a: CHEBI:36452 ! aralkylglucosinolate [Term] id: CHEBI:17128 name: adipate(2-) alt_id: CHEBI:13744 alt_id: CHEBI:22264 alt_id: CHEBI:606594 def: "A dicarboxylate that has formula C6H8O4." [] synonym: "[O-]C(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "adipate dianion" RELATED [ChemIDplus:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "hexan-1,6-dicarboxylate" RELATED [ChEBI:] synonym: "hexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNLRTRBMVRJNCN-ATKSVWAPCL" RELATED InChIKey [ChEBI:] synonym: "O2C(CH2)4CO2 dianion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3904826 "Beilstein Registry Number" xref: ChemIDplus:764-65-8 "CAS Registry Number" xref: Gmelin:326743 "Gmelin Registry Number" xref: NIST Chemistry WebBook:764-65-8 "CAS Registry Number" xref: UM-BBD:c0123 "UM-BBD compID" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:30833 ! adipate(1-) [Term] id: CHEBI:17129 name: (S)-scoulerine alt_id: CHEBI:11071 alt_id: CHEBI:12413 alt_id: CHEBI:18801 alt_id: CHEBI:442 def: "A berberine alkaloid that has formula C19H21NO4." [] synonym: "(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol" RELATED [KEGG COMPOUND:] synonym: "(S)-scoulerine" EXACT [ChEBI:] synonym: "(S)-Scoulerine" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNWVMRVOBAFFMH-HNNXBMFYBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6451-73-6 "CAS Registry Number" xref: KEGG COMPOUND:C02106 "KEGG COMPOUND" is_a: CHEBI:22754 ! berberine alkaloid [Term] id: CHEBI:17130 name: 10-oxodecanoic acid alt_id: CHEBI:11307 alt_id: CHEBI:19116 alt_id: CHEBI:707 def: "A decanoic acid derivative carrying an oxo group at position 10." [] synonym: "10-hydroxycapric acid" RELATED [ChEBI:] synonym: "10-Oxodecanoate" RELATED [KEGG COMPOUND:] synonym: "10-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-oxodecanoic acid" EXACT [UniProt:] synonym: "9-aldehydononanoic acid" RELATED [ChEBI:] synonym: "9-formylnonanoic acid" RELATED [ChemIDplus:] synonym: "9-formylpelargonic acid" RELATED [ChEBI:] synonym: "[H]C(=O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C10H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYURGFQVSMALOD-XWKXFZRBCD" RELATED InChIKey [ChEBI:] synonym: "sebacic semialdehyde" RELATED [ChEBI:] xref: Beilstein:1766800 "Beilstein Registry Number" xref: ChemIDplus:5578-80-3 "CAS Registry Number" xref: KEGG COMPOUND:C02217 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060078 "LIPID MAPS instance" is_a: CHEBI:26643 ! semialdehyde is_a: CHEBI:35871 ! oxo monocarboxylic acid is_a: CHEBI:59554 ! medium-chain fatty acid is_a: CHEBI:59644 ! oxo fatty acid relationship: has_functional_parent CHEBI:30813 ! decanoic acid [Term] id: CHEBI:17131 name: (3,5-diiodo-4-hydroxyphenyl)pyruvic acid alt_id: CHEBI:11709 alt_id: CHEBI:11723 alt_id: CHEBI:1404 alt_id: CHEBI:19908 synonym: "3,5-Diiodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-(3,5-diiodo-4-hydroxyphenyl)pyruvate" RELATED [ChEBI:] synonym: "C9H6I2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZPLBTUUWSVGCY-YHMJCDSICT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01244 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:17132 name: diethyl (2R,3R)-2-hydroxy-3-methylsuccinate alt_id: CHEBI:14140 alt_id: CHEBI:23707 alt_id: CHEBI:4521 def: "A diethyl 2-methyl-3-hydroxysuccinate that has formula C9H16O5." [] synonym: "C9H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "diethyl (2R,3R)-2-hydroxy-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNVUFOXAXGOVFT-RNFRBKRXBL" RELATED InChIKey [ChEBI:] xref: Beilstein:5736901 "Beilstein Registry Number" xref: KEGG COMPOUND:C04586 "KEGG COMPOUND" is_a: CHEBI:23711 ! diethyl 2-methyl-3-hydroxysuccinate [Term] id: CHEBI:17133 name: deoxylimonoic acid alt_id: CHEBI:14117 alt_id: CHEBI:23632 alt_id: CHEBI:4415 synonym: "[H][C@]12CC(=O)OC[C@@]1([C@@]3([H])CC[C@]4(C)C(CC(=O)O[C@@]4([H])c5ccoc5)=C3C)[C@@]([H])(CC(O)=O)C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "C26H32O8" RELATED FORMULA [ChEBI:] synonym: "Deoxylimonate" RELATED [KEGG COMPOUND:] synonym: "Deoxylimonic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=NLNLACOJSWLNHE-OVZRXXIFDM" RELATED InChIKey [ChEBI:] synonym: "{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:35606-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C02027 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16226 ! limonin [Term] id: CHEBI:17134 name: octopamine alt_id: CHEBI:11191 alt_id: CHEBI:178400 alt_id: CHEBI:25655 alt_id: CHEBI:571 def: "Octopamine is a biogenic phenylethanolamine, which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates." [] synonym: "1-(4-Hydroxyphenyl)-2-aminoethanol" RELATED [KEGG COMPOUND:] synonym: "1-(p-hydroxyphenyl)-2-aminoethanol" RELATED [ChemIDplus:] synonym: "4-(2-amino-1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(aminomethyl)-4-hydroxybenzenemethanol" RELATED [ChemIDplus:] synonym: "alpha-(aminomethyl)-p-hydroxybenzyl alcohol" RELATED [ChemIDplus:] synonym: "beta-hydroxytyramine" RELATED [ChEBI:] synonym: "C8H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGUCRYDKWKLMG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "NCC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "norsynephrine" RELATED [ChemIDplus:] synonym: "Octopamin" RELATED [ChEBI:] synonym: "Octopamine" EXACT [KEGG COMPOUND:] synonym: "octopaminum" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenylethanolamine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:104-14-3 "CAS Registry Number" xref: ChemIDplus:1211019 "Beilstein Registry Number" xref: KEGG COMPOUND:104-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C04227 "KEGG COMPOUND" is_a: CHEBI:25990 ! phenylethanolamines is_a: CHEBI:27175 ! tyramines relationship: has_role CHEBI:25512 ! neurotransmitter [Term] id: CHEBI:17136 name: 2,8-dihydroxy-1,4-naphthoquinone alt_id: CHEBI:11708 alt_id: CHEBI:1402 alt_id: CHEBI:19907 alt_id: CHEBI:561973 synonym: "2,8-dihydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dihydroxy-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "C10H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYGYXAIGQZWAQC-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "OC1=CC(=O)c2cccc(O)c2C1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04110 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27418 ! 1,4-naphthoquinone [Term] id: CHEBI:17137 name: hydrogensulfite alt_id: CHEBI:13367 alt_id: CHEBI:409932 alt_id: CHEBI:5598 def: "A sulfur oxoanion that has formula HO3S." [] synonym: "[SO2(OH)](-)" RELATED [IUPAC:] synonym: "bisulfite" RELATED [ChemIDplus:] synonym: "bisulphite" RELATED [ChemIDplus:] synonym: "HO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "HSO(3)(-)" RELATED [UniProt:] synonym: "HSO3(-)" RELATED [IUPAC:] synonym: "HSO3-" RELATED [KEGG COMPOUND:] synonym: "Hydrogen sulfite" RELATED [KEGG COMPOUND:] synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus:] synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrosulfite anion" RELATED [ChemIDplus:] synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3S/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSNNMFCWUKXFEE-CQMORSLBCG" RELATED InChIKey [ChEBI:] synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "OS([O-])=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:15181-46-1 "CAS Registry Number" xref: Gmelin:1455 "Gmelin Registry Number" xref: KEGG COMPOUND:15181-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C11481 "KEGG COMPOUND" is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:17359 ! sulfite relationship: is_conjugate_base_of CHEBI:48854 ! sulfurous acid [Term] id: CHEBI:17138 name: glyceraldehyde 3-phosphate alt_id: CHEBI:14333 alt_id: CHEBI:5446 def: "An aldotriose phosphate that has formula C3H7O6P." [] synonym: "2-hydroxy-3-(phosphonooxy)propanal" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphoglyceraldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)C(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "gliceraldehido-3-fosfato" RELATED [ChEBI:] synonym: "glyceraldehyde 3-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "Glyceraldehyde 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "glyceraldehyde-3-phosphate" RELATED [ChEBI:] synonym: "Glycerinaldehyd-3-phosphat" RELATED [ChEBI:] synonym: "Glyzerinaldehyd-3-phosphat" RELATED [ChEBI:] synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LXJXRIRHZLFYRP-ZDKSUBDRCU" RELATED InChIKey [ChEBI:] xref: Beilstein:1725008 "Beilstein Registry Number" xref: ChemIDplus:142-10-9 "CAS Registry Number" xref: KEGG COMPOUND:142-10-9 "CAS Registry Number" xref: KEGG COMPOUND:C00661 "KEGG COMPOUND" is_a: CHEBI:35142 ! aldotriose phosphate relationship: has_functional_parent CHEBI:5445 ! glyceraldehyde [Term] id: CHEBI:17139 name: 6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol alt_id: CHEBI:12237 alt_id: CHEBI:20758 alt_id: CHEBI:2236 synonym: "6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol" RELATED [KEGG COMPOUND:] synonym: "C22H36O22SR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04920 "KEGG COMPOUND" is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:29281 ! alkyl sulfate relationship: has_functional_parent CHEBI:50389 ! alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucose relationship: is_conjugate_acid_of CHEBI:58028 ! 6-O-sulfonato-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol [Term] id: CHEBI:17140 name: D-xylulose alt_id: CHEBI:13035 alt_id: CHEBI:21120 alt_id: CHEBI:425057 alt_id: CHEBI:4268 alt_id: CHEBI:46514 def: "A xylulose that has formula C5H10O5." [] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Lyxulose" RELATED [KEGG COMPOUND:] synonym: "D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-Pentulose" RELATED [KEGG COMPOUND:] synonym: "D-Xul" RELATED [JCBN:] synonym: "D-xylulose" EXACT [IUPAC:] synonym: "D-Xylulose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:551-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C00310 "KEGG COMPOUND" is_a: CHEBI:27353 ! xylulose relationship: is_enantiomer_of CHEBI:17399 ! L-xylulose [Term] id: CHEBI:171408 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid alt_id: CHEBI:40479 is_a: CHEBI:48435 ! triazolopyrimidines relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:17141 name: cysteamine alt_id: CHEBI:121036 alt_id: CHEBI:14060 alt_id: CHEBI:15235 alt_id: CHEBI:23506 alt_id: CHEBI:4049 alt_id: CHEBI:41923 def: "A thiol that has formula C2H7NS." [] synonym: "2-amino-1-ethanethiol" RELATED [NIST Chemistry WebBook:] synonym: "2-AMINO-ETHANETHIOL" RELATED [PDBeChem:] synonym: "2-aminoethanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoethanethiol" RELATED [ChEBI:] synonym: "2-Aminoethanethiol" RELATED [KEGG COMPOUND:] synonym: "beta-aminoethanethiol" RELATED [ChEBI:] synonym: "beta-Aminoethanethiol" RELATED [KEGG COMPOUND:] synonym: "beta-aminoethylthiol" RELATED [NIST Chemistry WebBook:] synonym: "beta-MEA" RELATED [NIST Chemistry WebBook:] synonym: "beta-mercaptoethylamine" RELATED [ChEBI:] synonym: "beta-Mercaptoethylamine" RELATED [KEGG COMPOUND:] synonym: "C2H7NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cysteamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C2H7NS/c3-1-2-4/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFULAYFCSOUIOV-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "MEA" RELATED [ChemIDplus:] synonym: "mercaptamina" RELATED INN [ChEBI:] synonym: "mercaptamine" RELATED INN [ChEBI:] synonym: "mercaptaminum" RELATED INN [ChEBI:] synonym: "NCCS" RELATED SMILES [ChEBI:] synonym: "Thioethanolamine" RELATED [KEGG COMPOUND:] xref: Beilstein:635649 "Beilstein Registry Number" xref: ChemIDplus:60-23-1 "CAS Registry Number" xref: DrugBank:DB00847 "DrugBank" xref: Gmelin:25385 "Gmelin Registry Number" xref: KEGG COMPOUND:60-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C01678 "KEGG COMPOUND" xref: KEGG DRUG:D03634 "KEGG DRUG" xref: NIST Chemistry WebBook:60-23-1 "CAS Registry Number" xref: PDBeChem:DHL "PDBeChem" is_a: CHEBI:29256 ! thiol relationship: has_functional_parent CHEBI:15862 ! ethylamine [Term] id: CHEBI:17142 name: 5-formyl-2-hydroxyhepta-2,4-dienedioic acid alt_id: CHEBI:1129 alt_id: CHEBI:11586 alt_id: CHEBI:12114 alt_id: CHEBI:27029 def: "A muconic semialdehyde that has formula C8H8O6." [] synonym: "2-Hydroxy-5-carboxymethylmuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "5-Carboxymethyl-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "5-Carboxymethyl-2-hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(\\CC(O)=O)=C/C=C(\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NLXIEJRQAIHYPN-WYQQNFOKDW" RELATED InChIKey [ChEBI:] synonym: "trans,cis-5-carboxymethyl-2-hydroxymuconate semialdehyde" RELATED [ChEBI:] xref: ChEBI:c0305 "UM-BBD compID" xref: KEGG COMPOUND:2461-62-3 "CAS Registry Number" xref: KEGG COMPOUND:C04642 "KEGG COMPOUND" is_a: CHEBI:38436 ! muconic semialdehyde [Term] id: CHEBI:17143 name: 5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one alt_id: CHEBI:12079 alt_id: CHEBI:2000 alt_id: CHEBI:20509 alt_id: CHEBI:20512 def: "A dihydroxyquinoline that has formula C10H11NO3." [] synonym: "5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2C(O)C(O)C=Cc2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,8-9,12-13H,1H3,(H,11,14)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVOTYNRTIAIBT-WXRBYKJCCO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06726 "KEGG COMPOUND" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26507 ! dihydroxyquinoline [Term] id: CHEBI:17144 name: 2-(3-amino-3-carboxypropyl)-L-histidine alt_id: CHEBI:11464 alt_id: CHEBI:19410 alt_id: CHEBI:966 def: "A histidine derivative that has formula C10H16N4O4." [] synonym: "2-(3-amino-3-carboxypropyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-Carboxy-3-aminopropyl)-L-histidine" RELATED [KEGG COMPOUND:] synonym: "2-(3-carboxy-3-aminopropyl)-L-histidine" RELATED [ChEBI:] synonym: "C10H16N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1/f/h14-15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJCSNWWKPUXVRD-KKMFOPJRDH" RELATED InChIKey [ChEBI:] synonym: "NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04441 "KEGG COMPOUND" is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:17145 name: urate D-ribonucleotide alt_id: CHEBI:15291 alt_id: CHEBI:27217 alt_id: CHEBI:9886 synonym: "8-oxoxanthosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N4O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1/f/h11-13,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=YWNXQSHHYSTFPH-ORYAPUHODX" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Urate D-ribonucleotide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03312 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15652 ! 5'-xanthylic acid [Term] id: CHEBI:17146 name: anhydrotetracycline alt_id: CHEBI:13833 alt_id: CHEBI:22559 alt_id: CHEBI:2728 def: "A tetracycline that has formula C22H22N2O7." [] synonym: "(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "Anhydrotetracycline" EXACT [KEGG COMPOUND:] synonym: "C22H22N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1/f/h23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXCVEERYMJZMMM-PUYFBGMEDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02811 "KEGG COMPOUND" is_a: CHEBI:26895 ! tetracyclines [Term] id: CHEBI:17147 name: 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one alt_id: CHEBI:12105 alt_id: CHEBI:2027 alt_id: CHEBI:20541 def: "A pyridazinone that has formula C10H8ClN3O3." [] synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [ChEBI:] synonym: "5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [KEGG COMPOUND:] synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8ClN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NGWWIKMKDDRAOU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04798 "KEGG COMPOUND" is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:33853 ! phenols is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:17148 name: putrescine alt_id: CHEBI:14972 alt_id: CHEBI:171335 alt_id: CHEBI:26405 alt_id: CHEBI:45092 alt_id: CHEBI:8650 def: "An alkane-alpha,omega-diamine that has formula C4H12N2." [] synonym: "1,4-Butanediamine" RELATED [KEGG COMPOUND:] synonym: "1,4-butylenediamine" RELATED [ChemIDplus:] synonym: "1,4-DIAMINOBUTANE" RELATED [PDBeChem:] synonym: "1,4-tetramethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "butylenediamine" RELATED [ChemIDplus:] synonym: "C4H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2N(CH2)4NH2" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KIDHWZJUCRJVML-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "NCCCCN" RELATED SMILES [ChEBI:] synonym: "Putrescin" RELATED [ChEBI:] synonym: "putrescina" RELATED [ChEBI:] synonym: "Putrescine" EXACT [KEGG COMPOUND:] synonym: "Putreszin" RELATED [ChEBI:] synonym: "Tetramethylendiamin" RELATED [ChEBI:] synonym: "Tetramethylenediamine" RELATED [KEGG COMPOUND:] xref: Beilstein:605282 "Beilstein Registry Number" xref: ChemIDplus:110-60-1 "CAS Registry Number" xref: Gmelin:1715 "Gmelin Registry Number" xref: KEGG COMPOUND:110-60-1 "CAS Registry Number" xref: KEGG COMPOUND:C00134 "KEGG COMPOUND" xref: NIST Chemistry WebBook:110-60-1 "CAS Registry Number" xref: PDBeChem:PUT "PDBeChem" is_a: CHEBI:35411 ! alkane-alpha,omega-diamine [Term] id: CHEBI:17150 name: 2-phosphoglycolic acid alt_id: CHEBI:11652 alt_id: CHEBI:1268 alt_id: CHEBI:165883 alt_id: CHEBI:19764 alt_id: CHEBI:44849 def: "A carboxyalkyl phosphate that has formula C2H5O6P." [] synonym: "(phosphonooxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phosphoglycolate" RELATED [KEGG COMPOUND:] synonym: "2-phosphoglycolic acid" EXACT [UniProt:] synonym: "2-phosphoglycolic acid" EXACT [ChEBI:] synonym: "C2H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ASCFNMCAHFUBCO-VDBCHIHOCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Phosphoglycolic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00988 "KEGG COMPOUND" is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: has_functional_parent CHEBI:17497 ! glycolic acid relationship: is_conjugate_acid_of CHEBI:19763 ! 2-phosphoglycolate [Term] id: CHEBI:17151 name: xylitol alt_id: CHEBI:10078 alt_id: CHEBI:15328 alt_id: CHEBI:253147 alt_id: CHEBI:27339 alt_id: CHEBI:46522 def: "A pentitol compound having meso-configuration." [] synonym: "(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol" RELATED [ChEMBL:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-XYLITOL" RELATED [PDBeChem:] synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBKCHPVOIAQTA-SCDXWVJYBA" RELATED InChIKey [ChEBI:] synonym: "meso-xylitol" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "Xylit" RELATED [ChEBI:] synonym: "xylite" RELATED [NIST Chemistry WebBook:] synonym: "Xylitol" EXACT [KEGG COMPOUND:] xref: ChEMBL:12061879 "PubMed citation" xref: ChemIDplus:1720523 "Beilstein Registry Number" xref: ChemIDplus:87-99-0 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:82893 "Gmelin Registry Number" xref: KEGG COMPOUND:87-99-0 "CAS Registry Number" xref: KEGG COMPOUND:C00379 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-99-0 "CAS Registry Number" xref: PDBeChem:XYL "PDBeChem" is_a: CHEBI:25899 ! pentitol [Term] id: CHEBI:17152 name: phosphatidyldi-N-methylethanolamine alt_id: CHEBI:14798 alt_id: CHEBI:26026 alt_id: CHEBI:8125 is_a: CHEBI:16038 ! phosphatidylethanolamine [Term] id: CHEBI:17153 name: propanal alt_id: CHEBI:116880 alt_id: CHEBI:14898 alt_id: CHEBI:26281 alt_id: CHEBI:41359 alt_id: CHEBI:45052 alt_id: CHEBI:8468 def: "A member of the propanals that has formula C3H6O." [] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NBBJYMSMWIIQGU-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Propanal" EXACT [KEGG COMPOUND:] synonym: "propionaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Propionaldehyde" RELATED [KEGG COMPOUND:] xref: ChEBI:c0207 "UM-BBD compID" xref: KEGG COMPOUND:123-38-6 "CAS Registry Number" xref: KEGG COMPOUND:C00479 "KEGG COMPOUND" is_a: CHEBI:26282 ! propanals [Term] id: CHEBI:17154 name: nicotinamide alt_id: CHEBI:14645 alt_id: CHEBI:25521 alt_id: CHEBI:275447 alt_id: CHEBI:44258 alt_id: CHEBI:7556 def: "A pyridine alkaloid that has formula C6H6N2O." [] synonym: "3-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "beta-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFPAKSUCGFBDDF-IAUQMDSZCD" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "Niacinamide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamid" RELATED [ChEBI:] synonym: "Nicotinamide" EXACT [KEGG COMPOUND:] synonym: "NICOTINAMIDE" EXACT [PDBeChem:] synonym: "Nicotinic acid amide" RELATED [KEGG COMPOUND:] synonym: "Nicotinsaeureamid" RELATED [ChEBI:] synonym: "Nikotinamid" RELATED [ChemIDplus:] synonym: "Nikotinsaeureamid" RELATED [ChEBI:] synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Vitamin PP" RELATED [KEGG COMPOUND:] xref: Beilstein:383619 "Beilstein Registry Number" xref: ChemIDplus:98-92-0 "CAS Registry Number" xref: Gmelin:3336 "Gmelin Registry Number" xref: KEGG COMPOUND:98-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C00153 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-92-0 "CAS Registry Number" xref: PDBeChem:NCA "PDBeChem" is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:26416 ! pyridine alkaloid relationship: has_functional_parent CHEBI:15940 ! nicotinic acid [Term] id: CHEBI:17155 name: flavonol 3-O-(6-O-malonyl-beta-D-glucoside) alt_id: CHEBI:14567 alt_id: CHEBI:25137 alt_id: CHEBI:6663 synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H17O11R5" RELATED FORMULA [ChEBI:] synonym: "Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "flavonol 3-O-(6-O-malonyl-beta-D-glucoside)s" RELATED [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04385 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:5078 ! flavonol relationship: is_conjugate_acid_of CHEBI:58034 ! flavonol 3-O-(6-O-malonyl-beta-D-glucoside)(1-) [Term] id: CHEBI:17156 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol alt_id: CHEBI:11347 alt_id: CHEBI:19180 alt_id: CHEBI:804 synonym: "1-[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5,6-tetrahydroxycyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H16N4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1/f/h9,11H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FXXWDCNDGPHMNA-JJMGHJMLDW" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01298 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:17157 name: trans,trans-2,3,4,5-tetradehydroacyl-CoA alt_id: CHEBI:10699 alt_id: CHEBI:12853 alt_id: CHEBI:27034 synonym: "C26H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC=C[*]" RELATED SMILES [ChEBI:] synonym: "trans,trans-2,3,4,5-Tetradehydroacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA" EXACT [UniProt:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoAs" RELATED [ChEBI:] xref: KEGG COMPOUND:C04512 "KEGG COMPOUND" is_a: CHEBI:51006 ! dehydroacyl-CoA relationship: is_conjugate_acid_of CHEBI:58036 ! trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) [Term] id: CHEBI:17158 name: methylglyoxal alt_id: CHEBI:11643 alt_id: CHEBI:14599 alt_id: CHEBI:25303 alt_id: CHEBI:385990 alt_id: CHEBI:6875 def: "A 2-oxo aldehyde that has formula C3H4O2." [] synonym: "1,2-propanedione" RELATED [NIST Chemistry WebBook:] synonym: "2-Ketopropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-oxopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxopropanal" RELATED [KEGG COMPOUND:] synonym: "2-oxopropionaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "acetylformaldehyde" RELATED [ChemIDplus:] synonym: "acetylformyl" RELATED [NIST Chemistry WebBook:] synonym: "alpha-ketopropionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CH3COCHO" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AIJULSRZWUXGPQ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Methylglyoxal" EXACT [KEGG COMPOUND:] synonym: "Pyruvaldehyde" RELATED [KEGG COMPOUND:] synonym: "Pyruvic aldehyde" RELATED [KEGG COMPOUND:] xref: Beilstein:906750 "Beilstein Registry Number" xref: ChemIDplus:78-98-8 "CAS Registry Number" xref: KEGG COMPOUND:78-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C00546 "KEGG COMPOUND" xref: NIST Chemistry WebBook:78-98-8 "CAS Registry Number" is_a: CHEBI:26282 ! propanals is_a: CHEBI:27659 ! 2-oxo aldehyde [Term] id: CHEBI:17159 name: (R)-carnitinamide alt_id: CHEBI:13090 alt_id: CHEBI:21255 alt_id: CHEBI:6201 def: "A carnitinamide that has formula C7H17N2O2." [] synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1/fC7H17N2O2/h8H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIXGIMKELMNGH-COKAFRKLDN" RELATED InChIKey [ChEBI:] synonym: "L-Carnitinamide" RELATED [KEGG COMPOUND:] xref: Beilstein:5731415 "Beilstein Registry Number" xref: KEGG COMPOUND:C02290 "KEGG COMPOUND" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:48604 ! carnitinamide relationship: has_functional_parent CHEBI:16347 ! (R)-carnitine relationship: is_enantiomer_of CHEBI:50447 ! (S)-carnitinamide [Term] id: CHEBI:17160 name: 17alpha-estradiol alt_id: CHEBI:14217 alt_id: CHEBI:149018 alt_id: CHEBI:23961 alt_id: CHEBI:4862 def: "An estradiol that has formula C18H24O2." [] synonym: "17alpha-Estradiol" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "alpha-estradiol" RELATED [ChemIDplus:] synonym: "C18H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "estra-1,3,5(10)-triene-3,17alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "estra-1,3,5(10)trien-3,17alpha-diol" RELATED [ChEBI:] synonym: "Estradiol-17alpha" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXZDWNPVJITMN-SFFUCWETBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2698044 "Beilstein Registry Number" xref: ChemIDplus:57-91-0 "CAS Registry Number" xref: Gmelin:2190991 "Gmelin Registry Number" xref: KEGG COMPOUND:57-91-0 "CAS Registry Number" xref: KEGG COMPOUND:C02537 "KEGG COMPOUND" xref: LIPID MAPS:LMST02010029 "LIPID MAPS instance" xref: NIST Chemistry WebBook:57-91-0 "CAS Registry Number" is_a: CHEBI:23965 ! estradiol is_a: CHEBI:35342 ! 17alpha-hydroxy steroid [Term] id: CHEBI:17161 name: O-demethylpuromycin alt_id: CHEBI:12713 alt_id: CHEBI:21952 alt_id: CHEBI:7682 def: "A puromycin that has formula C21H27N7O5." [] synonym: "3'-deoxy-N,N-dimethyl-3'-(L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27N7O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=NVZJDPXVSWFFJJ-QXTFQARQDU" RELATED InChIKey [ChEBI:] synonym: "O-Demethylpuromycin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:21708-87-2 "CAS Registry Number" xref: KEGG COMPOUND:C02864 "KEGG COMPOUND" is_a: CHEBI:26404 ! puromycins [Term] id: CHEBI:17162 name: 2-oxostearate alt_id: CHEBI:11645 alt_id: CHEBI:19755 def: "A 2-oxo monocarboxylic acid anion that has formula C18H33O3." [] synonym: "2-oxooctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1/fC18H33O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUCAMRNDACLKGY-FOAMLXGDCC" RELATED InChIKey [ChEBI:] xref: ChEBI:C00869 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:25629 ! stearate relationship: is_conjugate_base_of CHEBI:30820 ! 2-oxostearic acid [Term] id: CHEBI:17163 name: S-methyl D-thioglycerate alt_id: CHEBI:12748 alt_id: CHEBI:22054 alt_id: CHEBI:8963 def: "A carbohydrate acid ester that has formula C4H8O3S." [] synonym: "C4H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC(=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKHCZJYTWZIFMC-GSVOUGTGBY" RELATED InChIKey [ChEBI:] synonym: "S-methyl (2R)-2,3-dihydroxypropanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl-1-thio-D-glycerate" RELATED [KEGG COMPOUND:] xref: Beilstein:1701892 "Beilstein Registry Number" xref: KEGG COMPOUND:C03804 "KEGG COMPOUND" is_a: CHEBI:37696 ! carbohydrate acid ester is_a: CHEBI:51277 ! thioester [Term] id: CHEBI:17164 name: stachyose alt_id: CHEBI:15105 alt_id: CHEBI:26749 alt_id: CHEBI:9248 def: "A tetrasaccharide that has formula C24H42O21." [] synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQZIYBXSHAGNOE-XNSRJBNMBB" RELATED InChIKey [ChEBI:] synonym: "O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Stachyose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:10094-58-3 "CAS Registry Number" xref: KEGG COMPOUND:470-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C01613 "KEGG COMPOUND" xref: KEGG GLYCAN:G00278 "KEGG GLYCAN" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:17165 name: Photinus luciferin alt_id: CHEBI:117485 alt_id: CHEBI:12731 alt_id: CHEBI:22004 alt_id: CHEBI:8172 def: "A 1,3-thiazolemonocarboxylic acid that has formula C11H8N2O3S2." [] synonym: "(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid" RELATED [ChemIDplus:] synonym: "(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H8N2O3S2" RELATED FORMULA [ChEBI:] synonym: "firefly luciferin" RELATED [ChemIDplus:] synonym: "InChI=1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJGNCJDXODQBOB-FCEAYJIEDH" RELATED InChIKey [ChEBI:] synonym: "Photinus luciferin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2591-17-5 "CAS Registry Number" xref: Gmelin:30484 "Gmelin Registry Number" xref: KEGG COMPOUND:C02740 "KEGG COMPOUND" is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid relationship: has_role CHEBI:25078 ! luciferin [Term] id: CHEBI:17166 name: N-methylputrescine alt_id: CHEBI:12610 alt_id: CHEBI:21771 alt_id: CHEBI:7323 def: "A N-substituted putrescine that has formula C5H14N2." [] synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMIVMBYMDISYFZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N-methylbutane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylputrescine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02723 "KEGG COMPOUND" is_a: CHEBI:26406 ! N-substituted putrescine [Term] id: CHEBI:17167 name: (R)-lactaldehyde alt_id: CHEBI:11000 alt_id: CHEBI:18683 alt_id: CHEBI:340 def: "A lactaldehyde that has formula C3H6O2." [] synonym: "(2R)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-lactaldehyde" EXACT [ChEBI:] synonym: "(R)-Lactaldehyde" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "D-2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "D-lactaldehyde" RELATED [ChEBI:] synonym: "D-Lactaldehyde" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSABBBMNWQWLLU-GSVOUGTGBD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00937 "KEGG COMPOUND" is_a: CHEBI:18419 ! lactaldehyde [Term] id: CHEBI:17168 name: 5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:12169 alt_id: CHEBI:20643 alt_id: CHEBI:2138 def: "A 3beta-sterol that has formula C27H46O." [] synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:] synonym: "5alpha-Cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-Cholesterol" RELATED [ChemIDplus:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZVFFXVYBHFIHY-SKCNUYALBG" RELATED InChIKey [ChEBI:] synonym: "Lathosterol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:80-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C01189 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010089 "LIPID MAPS instance" is_a: CHEBI:35348 ! 3beta-sterol [Term] id: CHEBI:17169 name: benzaldehyde alt_id: CHEBI:116820 alt_id: CHEBI:13875 alt_id: CHEBI:22697 alt_id: CHEBI:3019 def: "A member of the benzaldehydes that has formula C7H6O." [] synonym: "[H]C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "benzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzaldehyde" EXACT [KEGG COMPOUND:] synonym: "Benzoic aldehyde" RELATED [KEGG COMPOUND:] synonym: "C7H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUMNYLRZRPPJDN-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChEBI:c0279 "UM-BBD compID" xref: KEGG COMPOUND:100-52-7 "CAS Registry Number" xref: KEGG COMPOUND:C00261 "KEGG COMPOUND" is_a: CHEBI:22698 ! benzaldehydes [Term] id: CHEBI:17170 name: dimethylamine alt_id: CHEBI:14170 alt_id: CHEBI:23805 alt_id: CHEBI:298804 alt_id: CHEBI:42136 alt_id: CHEBI:4618 def: "A methylamine that has formula C2H7N." [] synonym: "[H]N(C)C" RELATED SMILES [ChEBI:] synonym: "C2H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "DIMETHYLAMINE" EXACT [PDBeChem:] synonym: "Dimethylamine" EXACT [KEGG COMPOUND:] synonym: "HNMe2" RELATED [ChEBI:] synonym: "InChI=1/C2H7N/c1-3-2/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROSDSFDQCJNGOL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Me2NH" RELATED [ChEBI:] synonym: "N,N-dimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N-methylmethanamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:605257 "Beilstein Registry Number" xref: ChemIDplus:124-40-3 "CAS Registry Number" xref: Gmelin:849 "Gmelin Registry Number" xref: KEGG COMPOUND:124-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C00543 "KEGG COMPOUND" xref: NIST Chemistry WebBook:124-40-3 "CAS Registry Number" xref: PDBeChem:DMN "PDBeChem" is_a: CHEBI:25274 ! methylamines is_a: CHEBI:50981 ! secondary aliphatic amine [Term] id: CHEBI:17172 name: 2'-deoxyguanosine alt_id: CHEBI:14116 alt_id: CHEBI:19244 alt_id: CHEBI:23624 alt_id: CHEBI:4412 def: "A purine 2'-deoxyribonucleoside that has formula C10H13N5O4." [] synonym: "2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyguanosine" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyguanosine" EXACT [ChEBI:] synonym: "2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol" RELATED [ChEBI:] synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyguanosine" RELATED [KEGG COMPOUND:] synonym: "dG" RELATED [ChEBI:] synonym: "InChI=1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1/f/h14H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YKBGVTZYEHREMT-GCRWVGKADV" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:961-07-9 "CAS Registry Number" xref: KEGG COMPOUND:C00330 "KEGG COMPOUND" is_a: CHEBI:19254 ! purine 2'-deoxyribonucleoside [Term] id: CHEBI:17173 name: D-ribulose alt_id: CHEBI:13016 alt_id: CHEBI:21086 alt_id: CHEBI:4241 alt_id: CHEBI:425264 def: "A ribulose that has formula C5H10O5." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Arabinoketose" RELATED [KEGG COMPOUND:] synonym: "D-Arabinulose" RELATED [KEGG COMPOUND:] synonym: "D-erythro-2-Pentulose" RELATED [KEGG COMPOUND:] synonym: "D-erythro-Pent-2-ulose" RELATED [ChemIDplus:] synonym: "D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Riboketose" RELATED [KEGG COMPOUND:] synonym: "D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribulose" EXACT [KEGG COMPOUND:] synonym: "D-Rul" RELATED [JCBN:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBBP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:488-84-6 "CAS Registry Number" xref: KEGG COMPOUND:488-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C00309 "KEGG COMPOUND" is_a: CHEBI:28721 ! ribulose [Term] id: CHEBI:17174 name: heparosan N-sulfate L-iduronic acid alt_id: CHEBI:14392 alt_id: CHEBI:24510 alt_id: CHEBI:5669 synonym: "(C12H19NO13S)n" RELATED FORMULA [ChEBI:] synonym: "heparosan-N-sulfate L-iduronate" RELATED [UniProt:] synonym: "Heparosan-N-sulfate L-iduronate" RELATED [KEGG COMPOUND:] synonym: "poly[(1->4)-(alpha-L-idopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(1->4)-alpha-L-iduronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]" RELATED [IUBMB:] xref: KEGG COMPOUND:C04073 "KEGG COMPOUND" is_a: CHEBI:33897 ! iduronic acids is_a: CHEBI:35721 ! heparan sulfates relationship: has_functional_parent CHEBI:47903 ! L-idopyranuronic acid [Term] id: CHEBI:171741 name: cerulenin alt_id: CHEBI:29552 def: "An epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function." [] synonym: "(2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-carboxylic acid amide" RELATED [ChEMBL:] synonym: "(2R,3S)-3-((4E,7E)-nona-4,7-dienoyl)oxirane-2-carboxamide" RELATED [ChEMBL:] synonym: "(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@]1([H])C(=O)CC\\C=C\\C\\C=C\\C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "C12H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cerulenin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GVEZIHKRYBHEFX-UVSBBHNUDD" RELATED InChIKey [ChEBI:] xref: Beilstein:4807182 "Beilstein Registry Number" xref: ChemIDplus:17397-89-6 "CAS Registry Number" xref: DrugBank:DB01034 "DrugBank" xref: KEGG COMPOUND:17397-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C12058 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:32955 ! epoxide relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:50185 ! fatty acid synthesis inhibitor [Term] id: CHEBI:17175 name: guanidinoethyl methyl phosphate alt_id: CHEBI:14370 alt_id: CHEBI:24441 alt_id: CHEBI:5561 def: "A member of the guanidinoethyl methyl phosphates that has formula C4H12N3O4P." [] synonym: "2-(carbamimidamido)ethyl methyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12N3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(O)(=O)OCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "Guanidinoethyl methyl phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)/f/h5,7-8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTALSLHNZQRENZ-WXQAPKLBCX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04071 "KEGG COMPOUND" is_a: CHEBI:24442 ! guanidinoethyl methyl phosphates [Term] id: CHEBI:17177 name: cinnamyl alcohol alt_id: CHEBI:13996 alt_id: CHEBI:23254 alt_id: CHEBI:23255 alt_id: CHEBI:3714 synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OOCCDEMITAIZTP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "OCC=Cc1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:17178 name: anthocyanidin 3-glucoside 5-hydroxycinnamoylglucoside alt_id: CHEBI:13838 alt_id: CHEBI:22567 alt_id: CHEBI:2752 synonym: "OC[C@H]1OC(Oc2cc3c(OC4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:22569 ! anthocyanidin glucoside [Term] id: CHEBI:17179 name: taurolithocholate alt_id: CHEBI:15199 alt_id: CHEBI:26857 def: "A bile acid taurine conjugate that has formula C26H44NO5S." [] synonym: "2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C26H44NO5S" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1/fC26H44NO5S/h27H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYUNVOYXHFVKC-QAXROMDIDO" RELATED InChIKey [ChEBI:] xref: ChEBI:C02592 "KEGG COMPOUND" is_a: CHEBI:23219 ! bile acid taurine conjugate relationship: is_conjugate_base_of CHEBI:36259 ! taurolithocholic acid [Term] id: CHEBI:17180 name: 3-hydroxypyruvate alt_id: CHEBI:11837 alt_id: CHEBI:14425 alt_id: CHEBI:20082 def: "A hydroxy monocarboxylic acid anion that has formula C3H3O4." [] synonym: "3-hydroxy-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1/fC3H3O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHDDCCUIIUWNGJ-JHGBPLBNCM" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3904014 "Beilstein Registry Number" xref: ChEBI:C00168 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: is_conjugate_base_of CHEBI:30841 ! 3-hydroxypyruvic acid [Term] id: CHEBI:17181 name: 5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:12090 alt_id: CHEBI:2018 alt_id: CHEBI:20526 def: "A 2,2'-bithiophene that has formula C14H12O2S2." [] synonym: "4-(2,2'-bithien-5-yl)but-3-yn-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5-(2-thienyl)-2-thienyl)-3-butyn-1-ol acetate" RELATED [ChemIDplus:] synonym: "5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C14H12O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCCC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KHPAKGUGOFYJNA-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1288732 "Beilstein Registry Number" xref: ChemIDplus:1219-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C04485 "KEGG COMPOUND" is_a: CHEBI:19281 ! 2,2'-bithiophenes [Term] id: CHEBI:17183 name: sanguinarine alt_id: CHEBI:111164 alt_id: CHEBI:15064 alt_id: CHEBI:26601 alt_id: CHEBI:9022 def: "A benzophenanthridine alkaloid that has formula C20H14NO4." [] synonym: "13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium" RELATED [ChEBI:] synonym: "C20H14NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=INVGWHRKADIJHF-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Sanguinarine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:2447-54-3 "CAS Registry Number" xref: KEGG COMPOUND:C06162 "KEGG COMPOUND" is_a: CHEBI:38517 ! benzophenanthridine alkaloid [Term] id: CHEBI:17184 name: chlordecone alcohol alt_id: CHEBI:13969 alt_id: CHEBI:23111 alt_id: CHEBI:3610 def: "An organochlorine compound that has formula C10H2Cl10O." [] synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-ol" RELATED [IUPAC:] synonym: "[H]C1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "C10H2Cl10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlordecone alcohol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBEIHNKADVMCJM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "reduced kepone" RELATED [ChEBI:] xref: Beilstein:2160427 "Beilstein Registry Number" xref: ChemIDplus:1034-41-9 "CAS Registry Number" xref: KEGG COMPOUND:C02817 "KEGG COMPOUND" is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:17185 name: 2,3,5-trihydroxytoluene alt_id: CHEBI:11410 alt_id: CHEBI:19299 alt_id: CHEBI:866 def: "A trihydroxytoluene that has formula C7H8O3." [] synonym: "2,3,5-Trihydroxytoluene" EXACT [KEGG COMPOUND:] synonym: "6-methylbenzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methylbenzene-1,2,4-triol" RELATED [ChemIDplus:] synonym: "C7H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GIGNQZIJYUEWTI-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChEBI:c0156 "UM-BBD compID" xref: ChemIDplus:767-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C03338 "KEGG COMPOUND" is_a: CHEBI:27119 ! trihydroxytoluene [Term] id: CHEBI:17187 name: pinene alt_id: CHEBI:14839 alt_id: CHEBI:26134 alt_id: CHEBI:8215 synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "Pinene" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06077 "KEGG COMPOUND" is_a: CHEBI:35187 ! monoterpene relationship: has_parent_hydride CHEBI:35710 ! pinane [Term] id: CHEBI:17188 name: nucleoside monophosphate alt_id: CHEBI:14676 alt_id: CHEBI:25607 alt_id: CHEBI:7439 alt_id: CHEBI:7653 alt_id: CHEBI:7654 synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "NMP" RELATED [KEGG COMPOUND:] synonym: "nucleoside monophosphate" EXACT [ChEBI:] synonym: "Nucleoside monophosphate" EXACT [KEGG COMPOUND:] synonym: "nucleoside monophosphates" RELATED [ChEBI:] synonym: "Nucleoside phosphate" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01329 "KEGG COMPOUND" xref: KEGG COMPOUND:C03013 "KEGG COMPOUND" xref: KEGG COMPOUND:C05029 "KEGG COMPOUND" is_a: CHEBI:25608 ! nucleoside phosphate relationship: is_conjugate_acid_of CHEBI:58043 ! nucleoside monophosphate(2-) [Term] id: CHEBI:17189 name: 2,5-dihydroxybenzoic acid alt_id: CHEBI:11451 alt_id: CHEBI:19381 alt_id: CHEBI:19382 alt_id: CHEBI:491501 alt_id: CHEBI:936 def: "A dihydroxybenzoic acid that has formula C7H6O4." [] synonym: "2,5-Dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "2,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dihydroxybenzoic acid" EXACT [ChEBI:] synonym: "5-hydroxysalicylic acid" RELATED [ChEBI:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gentisate" RELATED [KEGG COMPOUND:] synonym: "Gentisic acid" RELATED [KEGG COMPOUND:] synonym: "Hydroquinonecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXTMDXOMEHJXQO-KZFATGLACO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(O)ccc1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:490-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C00628 "KEGG COMPOUND" is_a: CHEBI:23778 ! dihydroxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:17191 name: L-isoleucine alt_id: CHEBI:13127 alt_id: CHEBI:21344 alt_id: CHEBI:6255 def: "An isoleucine that has formula C6H13NO2." [] synonym: "(2S,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "2-Amino-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-amino-beta-methylvaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "I" RELATED [ChEBI:] synonym: "Ile" RELATED [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-JOOMIXNWDU" RELATED InChIKey [ChEBI:] synonym: "ISOLEUCINE" RELATED [PDBeChem:] synonym: "L-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Isoleucine" EXACT [KEGG COMPOUND:] xref: Beilstein:1721792 "Beilstein Registry Number" xref: ChemIDplus:73-32-5 "CAS Registry Number" xref: Gmelin:486381 "Gmelin Registry Number" xref: KEGG COMPOUND:73-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C00407 "KEGG COMPOUND" xref: NIST Chemistry WebBook:73-32-5 "CAS Registry Number" xref: PDBeChem:ILE "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:24898 ! isoleucine relationship: is_conjugate_acid_of CHEBI:32604 ! L-isoleucinate relationship: is_conjugate_base_of CHEBI:32605 ! L-isoleucinium relationship: is_enantiomer_of CHEBI:27730 ! D-isoleucine [Term] id: CHEBI:17192 name: 3,5-dibromo-4-hydroxybenzonitrile alt_id: CHEBI:11706 alt_id: CHEBI:1396 alt_id: CHEBI:19898 alt_id: CHEBI:554074 def: "A hydroxynitrile that has formula C7H3Br2NO." [] synonym: "2,6-dibromo-4-cyanophenol" RELATED [NIST Chemistry WebBook:] synonym: "3,5-dibromo-4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dibromo-4-hydroxybenzonitrile" EXACT [KEGG COMPOUND:] synonym: "bromoxynil" RELATED [ChemIDplus:] synonym: "C7H3Br2NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPMXNNIRAGDFEH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Br)cc(cc1Br)C#N" RELATED SMILES [ChEBI:] xref: ChEBI:c0480 "UM-BBD compID" xref: ChemIDplus:1689-84-5 "CAS Registry Number" xref: ChemIDplus:2364039 "Beilstein Registry Number" xref: Gmelin:1473439 "Gmelin Registry Number" xref: KEGG COMPOUND:1689-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C04178 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1689-84-5 "CAS Registry Number" is_a: CHEBI:24730 ! hydroxynitrile relationship: has_functional_parent CHEBI:19391 ! 2,6-dibromophenol [Term] id: CHEBI:17193 name: ADP-aldose alt_id: CHEBI:13229 alt_id: CHEBI:2348 synonym: "ADP-aldose" EXACT [KEGG COMPOUND:] synonym: "ADP-aldoses" RELATED [ChEBI:] synonym: "ADPaldose" RELATED [UniProt:] xref: KEGG COMPOUND:C01547 "KEGG COMPOUND" is_a: CHEBI:35239 ! ADP-sugar [Term] id: CHEBI:17194 name: bromochloromethane alt_id: CHEBI:13919 alt_id: CHEBI:22932 alt_id: CHEBI:3180 alt_id: CHEBI:362841 def: "A bromoalkane that has formula CH2BrCl." [] synonym: "bromo(chloro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromochloromethane" EXACT [KEGG COMPOUND:] synonym: "CH2BrCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "chloromethyl bromide" RELATED [ChemIDplus:] synonym: "ClCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2BrCl/c2-1-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JPOXNPPZZKNXOV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Methylene chlorobromide" RELATED [KEGG COMPOUND:] synonym: "monochloromonobromomethane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1730801 "Beilstein Registry Number" xref: ChemIDplus:74-97-5 "CAS Registry Number" xref: Gmelin:25577 "Gmelin Registry Number" xref: KEGG COMPOUND:74-97-5 "CAS Registry Number" xref: KEGG COMPOUND:C02661 "KEGG COMPOUND" xref: NIST Chemistry WebBook:74-97-5 "CAS Registry Number" is_a: CHEBI:22929 ! bromoalkane is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:17195 name: thiomorpholine-3-carboxylic acid alt_id: CHEBI:9559 def: "A thiomorpholinemonocarboxylic acid that has formula C5H9NO2S." [] synonym: "1,4-thiomorpholine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "3-thiomorpholinecarboxylic acid" RELATED [ChemIDplus:] synonym: "C5H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-QDQILVOLCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "Thiomorpholine 3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:878753 "Beilstein Registry Number" xref: ChemIDplus:20960-92-3 "CAS Registry Number" xref: KEGG COMPOUND:20960-92-3 "CAS Registry Number" xref: KEGG COMPOUND:C03901 "KEGG COMPOUND" is_a: CHEBI:36223 ! thiomorpholinemonocarboxylic acid relationship: is_conjugate_acid_of CHEBI:15237 ! thiomorpholine-3-carboxylate [Term] id: CHEBI:17196 name: L-asparagine alt_id: CHEBI:13083 alt_id: CHEBI:185364 alt_id: CHEBI:21242 alt_id: CHEBI:40902 alt_id: CHEBI:6191 def: "An asparagine that has formula C4H8N2O3." [] synonym: "(2S)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "(2S)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "(S)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI:] synonym: "2-Aminosuccinamic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "Asn" RELATED [NIST Chemistry WebBook:] synonym: "ASPARAGINE" RELATED [PDBeChem:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/f/h8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-VYAUFGAVDT" RELATED InChIKey [ChEBI:] synonym: "L-2-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "L-Asparagin" RELATED [ChEBI:] synonym: "L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Asparagine" EXACT [KEGG COMPOUND:] synonym: "L-aspartic acid beta-amide" RELATED [ChEBI:] synonym: "N" RELATED [NIST Chemistry WebBook:] synonym: "N[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723527 "Beilstein Registry Number" xref: ChemIDplus:70-47-3 "CAS Registry Number" xref: Gmelin:3334 "Gmelin Registry Number" xref: KEGG COMPOUND:70-47-3 "CAS Registry Number" xref: KEGG COMPOUND:C00152 "KEGG COMPOUND" xref: NIST Chemistry WebBook:70-47-3 "CAS Registry Number" xref: PDBeChem:ASN_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:22653 ! asparagine relationship: is_conjugate_acid_of CHEBI:32650 ! L-asparaginate relationship: is_conjugate_base_of CHEBI:32651 ! L-asparaginium relationship: is_enantiomer_of CHEBI:28159 ! D-asparagine [Term] id: CHEBI:17197 name: O-alkylglycerone phosphate alt_id: CHEBI:12688 alt_id: CHEBI:13813 alt_id: CHEBI:21941 alt_id: CHEBI:7675 synonym: "Alkyl-glycerone 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H6O6PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroxyacetone phosphate alkyl ether" RELATED [KEGG COMPOUND:] synonym: "O-Alkylglycerone phosphate" EXACT [KEGG COMPOUND:] synonym: "O-alkylglycerone phosphates" RELATED [ChEBI:] synonym: "OP(O)(=O)OCC(=O)CO[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03715 "KEGG COMPOUND" is_a: CHEBI:22335 ! alkylglycerone phosphate relationship: is_conjugate_acid_of CHEBI:58049 ! O-alkylglycerone phosphate(2-) [Term] id: CHEBI:17198 name: dolichyl N-acetyl-alpha-D-glucosaminyl phosphate alt_id: CHEBI:14193 alt_id: CHEBI:23879 alt_id: CHEBI:4688 def: "A glucosaminylphosphodolichol that has formula C28H50NO9P(C5H8)n." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50NO9P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C33H58NO9P" RELATED FORMULA [ChEBI:] synonym: "Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1/f/h34,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJAFYRSZBSGAET-AMCXUXCZDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04678 "KEGG COMPOUND" is_a: CHEBI:24274 ! glucosaminylphosphodolichol [Term] id: CHEBI:17199 name: 4,5-dihydroxyphthalic acid alt_id: CHEBI:11924 alt_id: CHEBI:1746 alt_id: CHEBI:20273 synonym: "4,5-Dihydroxyphthalate" RELATED [KEGG COMPOUND:] synonym: "4,5-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydroxyphthalic acid" EXACT [UniProt:] synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBCICVNBHNLTK-KZZMUEETCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(O)c(O)cc1C(O)=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0183 "UM-BBD compID" xref: KEGG COMPOUND:63958-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C03233 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29069 ! phthalic acid [Term] id: CHEBI:17200 name: UDP-alpha-D-glucuronic acid alt_id: CHEBI:13489 alt_id: CHEBI:13506 alt_id: CHEBI:22104 alt_id: CHEBI:46309 alt_id: CHEBI:477495 alt_id: CHEBI:9846 def: "A UDP-sugar that has formula C15H22N2O18P2." [] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-ZFYVRZCLDS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "UDP-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "UDP-glucuronate" RELATED [KEGG COMPOUND:] synonym: "UDPglucuronate" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine diphosphate glucuronic acid" RELATED [ChemIDplus:] synonym: "URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID" RELATED [PDBeChem:] xref: Beilstein:78881 "Beilstein Registry Number" xref: ChemIDplus:2616-64-0 "CAS Registry Number" xref: KEGG COMPOUND:C00167 "KEGG COMPOUND" xref: PDBeChem:UGA "PDBeChem" is_a: CHEBI:17297 ! UDP-sugar relationship: has_functional_parent CHEBI:42717 ! alpha-D-glucuronic acid [Term] id: CHEBI:17201 name: glycylglycine alt_id: CHEBI:14364 alt_id: CHEBI:185345 alt_id: CHEBI:24413 alt_id: CHEBI:5504 def: "A dipeptide that has formula C4H8N2O3." [] synonym: "2-(aminoacetamido)acetic acid" RELATED [ChemIDplus:] synonym: "[(aminoacetyl)amino]acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gly-Gly" RELATED [JCBN:] synonym: "Gly2" RELATED [ChemIDplus:] synonym: "glycine dipeptide" RELATED [NIST Chemistry WebBook:] synonym: "glycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycylglycine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YMAWOPBAYDPSLA-HJYFZBQUCJ" RELATED InChIKey [ChEBI:] synonym: "N-glycylglycine" RELATED [NIST Chemistry WebBook:] synonym: "NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1765223 "Beilstein Registry Number" xref: ChemIDplus:556-50-3 "CAS Registry Number" xref: Gmelin:82735 "Gmelin Registry Number" xref: KEGG COMPOUND:556-50-3 "CAS Registry Number" xref: KEGG COMPOUND:C02037 "KEGG COMPOUND" xref: NIST Chemistry WebBook:556-50-3 "CAS Registry Number" is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:17202 name: IMP alt_id: CHEBI:12057 alt_id: CHEBI:12063 alt_id: CHEBI:13372 alt_id: CHEBI:13373 alt_id: CHEBI:14457 alt_id: CHEBI:19271 alt_id: CHEBI:43418 alt_id: CHEBI:43524 alt_id: CHEBI:47501 alt_id: CHEBI:5849 def: "An inosine phosphate that has formula C10H13N4O8P." [] synonym: "2'-inosine-5'-monophosphate" RELATED [ChEBI:] synonym: "5'-IMP" RELATED [KEGG COMPOUND:] synonym: "5'-Inosinate" RELATED [KEGG COMPOUND:] synonym: "5'-Inosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Inosinic acid" RELATED [KEGG COMPOUND:] synonym: "C10H13N4O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "IMP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h12,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRSZFWQUAKGDAV-QLPHWURPDC" RELATED InChIKey [ChEBI:] synonym: "Inosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Inosinic acid" RELATED [KEGG COMPOUND:] synonym: "inosinic acid" RELATED [PDBeChem:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:630517 "Beilstein Registry Number" xref: ChemIDplus:131-99-7 "CAS Registry Number" xref: Gmelin:528845 "Gmelin Registry Number" xref: KEGG COMPOUND:131-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C00130 "KEGG COMPOUND" xref: PDBeChem:IMPrF10 "PDBeChem" xref: PDBeChem:IrF10 "PDBeChem" is_a: CHEBI:24843 ! inosine phosphate is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate [Term] id: CHEBI:17203 name: L-proline alt_id: CHEBI:13154 alt_id: CHEBI:184637 alt_id: CHEBI:21373 alt_id: CHEBI:42067 alt_id: CHEBI:45159 alt_id: CHEBI:6286 def: "A proline that has formula C5H9NO2." [] synonym: "(-)-(S)-proline" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(S)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "2-Pyrrolidinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-XWEZEGGSDT" RELATED InChIKey [ChEBI:] synonym: "L-(-)-proline" RELATED [NIST Chemistry WebBook:] synonym: "L-Prolin" RELATED [ChEBI:] synonym: "L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Proline" EXACT [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "P" RELATED [ChEBI:] synonym: "PROLINE" RELATED [PDBeChem:] xref: Beilstein:80810 "Beilstein Registry Number" xref: ChemIDplus:147-85-3 "CAS Registry Number" xref: Gmelin:50152 "Gmelin Registry Number" xref: KEGG COMPOUND:147-85-3 "CAS Registry Number" xref: KEGG COMPOUND:C00148 "KEGG COMPOUND" xref: NIST Chemistry WebBook:147-85-3 "CAS Registry Number" xref: PDBeChem:PRO_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:26271 ! proline relationship: has_role CHEBI:23366 ! compatible osmolytes relationship: is_conjugate_acid_of CHEBI:32862 ! L-prolinate relationship: is_conjugate_base_of CHEBI:32864 ! L-prolinium relationship: is_enantiomer_of CHEBI:16313 ! D-proline [Term] id: CHEBI:17204 name: 4,5-dioxopentanoic acid alt_id: CHEBI:11925 alt_id: CHEBI:1747 alt_id: CHEBI:20274 def: "A dioxo monocarboxylic acid that has formula C5H6O4." [] synonym: "4,5-Dioxopentanoate" RELATED [KEGG COMPOUND:] synonym: "4,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Oxoglutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "4-oxoglutarate semialdehyde" RELATED [ChEBI:] synonym: "[H]C(=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHUFRVYVNKGICT-FZOZFQFYCX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02800 "KEGG COMPOUND" is_a: CHEBI:35951 ! dioxo monocarboxylic acids relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:17205 name: 2-oxohept-3-enedioate alt_id: CHEBI:11639 alt_id: CHEBI:19750 def: "A heptenedioate that has formula C7H6O5." [] synonym: "2-oxohept-3-ene-1,7-dioate" RELATED [ChEBI:] synonym: "2-oxohept-3-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC([O-])=O)=C([H])C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/p-2/fC7H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-WJBQLDOGCF" RELATED InChIKey [ChEBI:] xref: ChEBI:C03063 "KEGG COMPOUND" xref: ChEBI:c0309 "UM-BBD compID" is_a: CHEBI:24521 ! heptenedioate relationship: is_conjugate_base_of CHEBI:48061 ! 2-oxohept-3-enedioic acid [Term] id: CHEBI:17206 name: 9,11alpha-epoxypregn-4-ene-3,20-dione alt_id: CHEBI:12270 alt_id: CHEBI:20818 alt_id: CHEBI:2331 def: "An epoxide that has formula C21H28O3." [] synonym: "9,11alpha-dihydrooxireno[2',3':9,11]pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11alpha-Epoxypregn-4-ene-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C21H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFMULFMLARAIRH-OUZKAEIWBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:5763507 "Beilstein Registry Number" xref: KEGG COMPOUND:C04379 "KEGG COMPOUND" is_a: CHEBI:32955 ! epoxide is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:17207 name: 2-methylideneglutaric acid alt_id: CHEBI:11621 alt_id: CHEBI:1205 alt_id: CHEBI:19699 synonym: "2-Methyleneglutarate" RELATED [KEGG COMPOUND:] synonym: "2-methylideneglutaric acid" EXACT [UniProt:] synonym: "2-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNNYYIZGGDCHS-AUDIXQRPCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC(=C)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02930 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 ! glutaric acid [Term] id: CHEBI:17209 name: dihydrosanguinarine alt_id: CHEBI:14161 alt_id: CHEBI:23766 alt_id: CHEBI:4584 alt_id: CHEBI:564924 synonym: "13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "13,14-dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:] synonym: "13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H15NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12" RELATED SMILES [ChEBI:] synonym: "Dihydrosanguinarine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIUHLXZTZWTVFL-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3606-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C05191 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 ! sanguinarine [Term] id: CHEBI:17210 name: (S)-4-hydroxymandelate alt_id: CHEBI:11032 alt_id: CHEBI:11052 alt_id: CHEBI:18757 def: "A 4-hydroxymandelate that has formula C8H7O4." [] synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-XFVPLONCDA" RELATED InChIKey [ChEBI:] synonym: "O[C@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: ChEBI:C03198 "KEGG COMPOUND" is_a: CHEBI:32804 ! 4-hydroxymandelate relationship: is_conjugate_base_of CHEBI:32802 ! (S)-4-hydroxymandelic acid relationship: is_enantiomer_of CHEBI:27996 ! (R)-4-hydroxymandelate [Term] id: CHEBI:17211 name: geranyl diphosphate alt_id: CHEBI:14299 alt_id: CHEBI:161260 alt_id: CHEBI:24223 alt_id: CHEBI:42877 alt_id: CHEBI:5332 def: "The diphosphate of the polyprenol compound geraniol." [] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "GERANYL DIPHOSPHATE" EXACT [PDBeChem:] synonym: "Geranyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "geranyl pyrophosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+/f/h11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-GEVVFRJZDI" RELATED InChIKey [ChEBI:] xref: Beilstein:1915690 "Beilstein Registry Number" xref: ChemIDplus:763-10-0 "CAS Registry Number" xref: CiteXplore:7753173 "PubMed citation" xref: KEGG COMPOUND:C00341 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010001 "LIPID MAPS instance" xref: PDBeChem:GPP "PDBeChem" is_a: CHEBI:37531 ! polyprenol diphosphate relationship: has_functional_parent CHEBI:17447 ! geraniol [Term] id: CHEBI:17212 name: dibenzothiophene-1,2-diol alt_id: CHEBI:11157 alt_id: CHEBI:505 def: "A dibenzothiophene that has formula C12H8O2S." [] synonym: "1,2-Dihydroxydibenzothiophene" RELATED [KEGG COMPOUND:] synonym: "C12H8O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "dibenzo[b,d]thiophene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKHFOUIAKVUCEF-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2sc3ccccc3c2c1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06722 "KEGG COMPOUND" is_a: CHEBI:23684 ! dibenzothiophenes relationship: has_parent_hydride CHEBI:23681 ! dibenzothiophene [Term] id: CHEBI:17213 name: D-lysopine alt_id: CHEBI:12632 alt_id: CHEBI:21811 alt_id: CHEBI:7367 def: "A L-lysine derivative that has formula C9H18N2O4." [] synonym: "(R)-N(2)-(1-Carboxyethyl)-L-lysine" RELATED [ChemIDplus:] synonym: "C9H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-lysopine" EXACT [IUBMB:] synonym: "D-Lysopine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZYYVZYAZCMNPG-AGXKGLJEDI" RELATED InChIKey [ChEBI:] synonym: "Lysopine" RELATED [ChemIDplus:] synonym: "N(2)-(D-1-carboxyethyl)-L-lysine" RELATED [IUBMB:] synonym: "N(2)-[(1R)-1-carboxyethyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-(D-1-Carboxyethyl)-L-lysine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:34522-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C04020 "KEGG COMPOUND" is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:17214 name: (2S)-2-isopropyl-3-oxosuccinate(2-) alt_id: CHEBI:11765 alt_id: CHEBI:19975 synonym: "(2S)-3-oxo-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC7H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HIIZAGQWABAMRR-NYWSOXBUDY" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:1467 ! (2S)-2-isopropyl-3-oxosuccinic acid [Term] id: CHEBI:17215 name: methyl L-tyrosinate alt_id: CHEBI:13182 alt_id: CHEBI:21413 alt_id: CHEBI:6314 def: "A L-tyrosyl ester that has formula C10H13NO3." [] synonym: "C10H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@@H](N)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWZPENIJLUWBSY-VIFPVBQEBR" RELATED InChIKey [ChEBI:] synonym: "L-Tyrosine methyl ester" RELATED [KEGG COMPOUND:] synonym: "methyl L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tyr-OMe" RELATED [JCBN:] synonym: "Tyrosine methyl ester" RELATED [ChemIDplus:] xref: ChemIDplus:1080-06-4 "CAS Registry Number" xref: KEGG COMPOUND:1080-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C03404 "KEGG COMPOUND" is_a: CHEBI:21415 ! L-tyrosyl ester [Term] id: CHEBI:17216 name: oxidized Cypridina luciferin alt_id: CHEBI:14709 alt_id: CHEBI:25742 alt_id: CHEBI:7827 def: "A Cypridina luciferin that has formula C21H27N7O." [] synonym: "1-(3-{6-(1H-indol-3-yl)-3-[(2S)-2-methylbutanamido]pyrazin-2-yl}propyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27N7O" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1/f/h22,24,28H,23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PSYJEEMZZIZTSR-YUIHJHLZDS" RELATED InChIKey [ChEBI:] synonym: "Oxidized Cypridina luciferin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03887 "KEGG COMPOUND" is_a: CHEBI:17073 ! Cypridina luciferin is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38314 ! pyrazines relationship: has_role CHEBI:25747 ! oxidized luciferins [Term] id: CHEBI:17217 name: but-2-enoic acid alt_id: CHEBI:1027 alt_id: CHEBI:19484 def: "That isomer of butenoic acid having the double bond at position C-2." [] synonym: "2-Butenoate" RELATED [KEGG COMPOUND:] synonym: "2-Butenoic acid" RELATED [KEGG COMPOUND:] synonym: "[H]C(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Crotonic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-JSWHHWTPCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1098434 "Beilstein Registry Number" xref: KEGG COMPOUND:3724-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C01771 "KEGG COMPOUND" is_a: CHEBI:22959 ! butenoic acid relationship: is_conjugate_acid_of CHEBI:36258 ! but-2-enoate [Term] id: CHEBI:17219 name: limonene-1,2-diol alt_id: CHEBI:14507 alt_id: CHEBI:6464 def: "A limonene monoterpenoid that has formula C10H18O2." [] synonym: "1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-" RELATED [ChemIDplus:] synonym: "1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol" RELATED [ChemIDplus:] synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C)(O)C(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WKZWTZTZWGWEGE-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Limonene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "p-Menth-8(9)-ene-1,2-diol" RELATED [ChemIDplus:] xref: Beilstein:2553629 "Beilstein Registry Number" xref: ChemIDplus:1946-00-5 "CAS Registry Number" xref: KEGG COMPOUND:C07276 "KEGG COMPOUND" is_a: CHEBI:25040 ! limonene monoterpenoid relationship: has_parent_hydride CHEBI:15384 ! limonene [Term] id: CHEBI:17221 name: myrcene alt_id: CHEBI:14635 alt_id: CHEBI:25452 alt_id: CHEBI:545591 alt_id: CHEBI:546333 alt_id: CHEBI:7052 def: "A monoterpene that has formula C10H16." [] synonym: "7-methyl-3-methylene-1,6-octadiene" RELATED [NIST Chemistry WebBook:] synonym: "7-methyl-3-methyleneocta-1,6-diene" RELATED [IUBMB:] synonym: "7-methyl-3-methylideneocta-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-myrcene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Myrcene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UAHWPYUMFXYFJY-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Myrcene" EXACT [KEGG COMPOUND:] xref: ChemIDplus:123-35-3 "CAS Registry Number" xref: ChemIDplus:1719990 "Beilstein Registry Number" xref: Gmelin:279258 "Gmelin Registry Number" xref: KEGG COMPOUND:123-35-3 "CAS Registry Number" xref: KEGG COMPOUND:C06074 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010005 "LIPID MAPS instance" xref: NIST Chemistry WebBook:123-35-3 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:17222 name: UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine alt_id: CHEBI:13468 alt_id: CHEBI:22111 alt_id: CHEBI:9819 synonym: "C23H38N3O25P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1/f/h24-25,38,40,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQKQKKAIMXCPIL-WQEKRLGQDI" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-6-O-[beta-D-galactopyranosyloxy(hydroxy)phosphoryl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04739 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 ! UDP-D-glucosamine [Term] id: CHEBI:17223 name: polyprenyl glucosyl phosphate alt_id: CHEBI:14863 alt_id: CHEBI:26204 alt_id: CHEBI:8320 synonym: "polyprenyl glucosyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:17224 name: 4-methylumbelliferone alt_id: CHEBI:110550 alt_id: CHEBI:12030 alt_id: CHEBI:1903 alt_id: CHEBI:20452 def: "An umbelliferone derivative having a 4-methyl substituent" [] synonym: "4-Methyl-7-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "4-Methylumbelliferone" EXACT [KEGG COMPOUND:] synonym: "7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "7-Hydroxy-4-methyl-2-oxo-3-chromene" RELATED [NIST Chemistry WebBook:] synonym: "7-Hydroxy-4-methyl-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxy-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "beta-Methylumbelliferone" RELATED [ChemIDplus:] synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(=O)oc2cc(O)ccc12" RELATED SMILES [ChEBI:] synonym: "himecromona" RELATED INN [ChemIDplus:] synonym: "hymecromone" RELATED INN [KEGG DRUG:] synonym: "Hymecromone" RELATED [KEGG COMPOUND:] synonym: "hymecromonum" RELATED INN [ChemIDplus:] synonym: "Imecromone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HSHNITRMYYLLCV-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:142217 "Beilstein Registry Number" xref: ChemIDplus:90-33-5 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:165817 "Gmelin Registry Number" xref: KEGG COMPOUND:90-33-5 "CAS Registry Number" xref: KEGG COMPOUND:C03081 "KEGG COMPOUND" xref: KEGG DRUG:D00170 "KEGG DRUG" xref: NIST Chemistry WebBook:90-33-5 "CAS Registry Number" is_a: CHEBI:23403 ! coumarins relationship: has_functional_parent CHEBI:27510 ! umbelliferone [Term] id: CHEBI:17225 name: salutaridine alt_id: CHEBI:15062 alt_id: CHEBI:26598 alt_id: CHEBI:526586 alt_id: CHEBI:9015 def: "A morphinane alkaloid that has formula C19H21NO4." [] synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one" RELATED [KEGG COMPOUND:] synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVTRUVGBZQJVTF-YJYMSZOUBK" RELATED InChIKey [ChEBI:] synonym: "Salutaridine" EXACT [KEGG COMPOUND:] synonym: "Sinoacutine" RELATED [ChemIDplus:] xref: Beilstein:1630083 "Beilstein Registry Number" xref: Beilstein:4788633 "Beilstein Registry Number" xref: ChemIDplus:1936-18-1 "CAS Registry Number" xref: KEGG COMPOUND:1936-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C05179 "KEGG COMPOUND" is_a: CHEBI:25418 ! morphinane alkaloid relationship: has_parent_hydride CHEBI:35649 ! morphinan [Term] id: CHEBI:17226 name: rosmarinic acid alt_id: CHEBI:15055 alt_id: CHEBI:203648 alt_id: CHEBI:26582 alt_id: CHEBI:8894 def: "A polyphenol that has formula C18H16O8." [] synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUMFZQKYFQNTF-MCWYWNJBDU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Rosmarinate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:537-15-5 "CAS Registry Number" xref: KEGG COMPOUND:537-15-5 "CAS Registry Number" xref: KEGG COMPOUND:C01850 "KEGG COMPOUND" is_a: CHEBI:26195 ! polyphenol relationship: has_functional_parent CHEBI:16433 ! trans-caffeic acid relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:48353 ! serine proteinase inhibitor relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:17227 name: D-galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl group alt_id: CHEBI:12939 alt_id: CHEBI:20963 alt_id: CHEBI:4144 synonym: "C18H31O15" RELATED FORMULA [ChEBI:] synonym: "D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-R" RELATED [UniProt:] synonym: "D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04775 "KEGG COMPOUND" is_a: CHEBI:24281 ! glucosyl groups [Term] id: CHEBI:17228 name: taurocyamine alt_id: CHEBI:125738 alt_id: CHEBI:15198 alt_id: CHEBI:26855 alt_id: CHEBI:9409 synonym: "2-(carbamimidamido)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{[amino(imino)methyl]amino}ethanesulfonic acid" RELATED [IUPAC:] synonym: "C3H9N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "guanidinoethane sulfonic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)/f/h4,6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JKLRIMRKZBSSED-AQBJKXLCCK" RELATED InChIKey [ChEBI:] synonym: "N-(aminoiminomethyl) taurine" RELATED [ChEBI:] synonym: "NC(=N)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Taurocyamine" EXACT [KEGG COMPOUND:] xref: Beilstein:1775583 "Beilstein Registry Number" xref: ChemIDplus:543-18-0 "CAS Registry Number" xref: KEGG COMPOUND:543-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C01959 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15891 ! taurine [Term] id: CHEBI:17229 name: 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:12089 alt_id: CHEBI:2017 alt_id: CHEBI:20525 def: "A 2,2'-bithiophene that has formula C14H12O3S2." [] synonym: "1-acetoxy-4-[2,2']bithiophenyl-5-ylbut-3-yn-2-ol" RELATED [ChEBI:] synonym: "4-(2,2'-bithien-5-yl)-2-hydroxybut-3-yn-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C14H12O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PNRXZPUOVXRYEX-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:1320331 "Beilstein Registry Number" xref: KEGG COMPOUND:C04711 "KEGG COMPOUND" is_a: CHEBI:19281 ! 2,2'-bithiophenes [Term] id: CHEBI:17230 name: homocysteine alt_id: CHEBI:14408 alt_id: CHEBI:230720 alt_id: CHEBI:5751 def: "A sulfur-containing amino acid that has formula C4H9NO2S." [] synonym: "2-Amino-4-mercaptobutyric acid" RELATED [KEGG COMPOUND:] synonym: "2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hcy" RELATED [IUPAC:] synonym: "homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Homocysteine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFHZYDWPBMWHY-BRMMOCHJCE" RELATED InChIKey [ChEBI:] synonym: "NC(CCS)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05330 "KEGG COMPOUND" is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:17231 name: m-cresol alt_id: CHEBI:11771 alt_id: CHEBI:1476 alt_id: CHEBI:166996 alt_id: CHEBI:19988 alt_id: CHEBI:41602 def: "A cresol that has formula C7H8O." [] synonym: "1-hydroxy-3-methylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "3-Cresol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "3-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLSSMJSEOOYNOY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "m-Cresol" EXACT [KEGG COMPOUND:] synonym: "M-CRESOL" EXACT [PDBeChem:] synonym: "m-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "m-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "meta-cresol" RELATED [NIST Chemistry WebBook:] synonym: "metacresol" RELATED [ChemIDplus:] xref: Beilstein:506719 "Beilstein Registry Number" xref: ChemIDplus:108-39-4 "CAS Registry Number" xref: Gmelin:101411 "Gmelin Registry Number" xref: KEGG COMPOUND:108-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01467 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-39-4 "CAS Registry Number" xref: PDBeChem:CRS "PDBeChem" xref: UM-BBD:c0282 "UM-BBD compID" is_a: CHEBI:25399 ! cresol [Term] id: CHEBI:17232 name: L-glutamic 5-semialdehyde alt_id: CHEBI:13109 alt_id: CHEBI:21302 alt_id: CHEBI:6225 def: "A glutamic semialdehyde that has formula C5H9NO3." [] synonym: "(2S)-2-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "[H]C(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KABXUUFDPUOJMW-PLBDYLFSDA" RELATED InChIKey [ChEBI:] synonym: "L-Glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "L-Glutamate gamma-semialdehyde" RELATED [KEGG COMPOUND:] xref: Beilstein:1704370 "Beilstein Registry Number" xref: ChemIDplus:496-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C01165 "KEGG COMPOUND" is_a: CHEBI:24313 ! glutamic semialdehyde [Term] id: CHEBI:17233 name: (3Z,5S)-3-(1-hydroxyethylidene)-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione alt_id: CHEBI:12393 alt_id: CHEBI:22837 def: "A beta-cyclopiazonic acid that has formula C20H22N2O3." [] synonym: "(3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\\C(C1=O)=C(\\C)O" RELATED SMILES [ChEBI:] synonym: "beta-cyclopiazonic acid" RELATED [UniProt:] synonym: "C20H22N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/b17-12-/t16-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=HLDTVPRYVAHRIQ-GTOXPGBODA" RELATED InChIKey [ChEBI:] xref: Beilstein:5356455 "Beilstein Registry Number" is_a: CHEBI:22838 ! beta-cyclopiazonic acid relationship: is_tautomer_of CHEBI:10365 ! (5S)-3-acetyl-4-hydroxy-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,5-dihydro-2H-pyrrol-2-one [Term] id: CHEBI:17234 name: glucose alt_id: CHEBI:14313 alt_id: CHEBI:24277 alt_id: CHEBI:33929 alt_id: CHEBI:5418 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glc" RELATED [JCBN:] synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "glucose" EXACT [UniProt:] synonym: "Glucose" EXACT [KEGG COMPOUND:] synonym: "Glukose" RELATED [ChEBI:] xref: KEGG COMPOUND:50-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C00293 "KEGG COMPOUND" is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:17236 name: 2-hydroxy-6-oxohexa-2,4-dienoic acid alt_id: CHEBI:11599 alt_id: CHEBI:1168 alt_id: CHEBI:19653 def: "A muconic semialdehyde that has formula C6H6O4." [] synonym: "2-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-hydroxymuconic semialdehyde" RELATED [ChEBI:] synonym: "2-Hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KGLCZTRXNNGESL-UHWZKSDUDJ" RELATED InChIKey [ChEBI:] xref: ChEBI:c0107 "UM-BBD compID" xref: KEGG COMPOUND:3270-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C00682 "KEGG COMPOUND" is_a: CHEBI:38436 ! muconic semialdehyde [Term] id: CHEBI:17237 name: (E)-4-(trimethylammonio)but-2-enoate alt_id: CHEBI:20299 def: "A 4-(trimethylammonio)but-2-enoate that has formula C7H13NO2." [] synonym: "(2E)-4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-carboxyallyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "C7H13NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "croton betaine" RELATED [ChemIDplus:] synonym: "crotonic acid betaine" RELATED [ChemIDplus:] synonym: "crotonobetaine" RELATED [ChemIDplus:] synonym: "Crotonsaeurebetain" RELATED [ChemIDplus:] synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-SNAWJCMRBK" RELATED InChIKey [ChEBI:] xref: Beilstein:4377338 "Beilstein Registry Number" xref: ChemIDplus:927-89-9 "CAS Registry Number" is_a: CHEBI:11946 ! 4-(trimethylammonio)but-2-enoate relationship: is_conjugate_base_of CHEBI:1774 ! (E)-4-(trimethylammonio)but-2-enoic acid [Term] id: CHEBI:17239 name: CDP alt_id: CHEBI:13254 alt_id: CHEBI:23519 alt_id: CHEBI:3260 alt_id: CHEBI:41451 alt_id: CHEBI:457141 def: "A pyrimidine ribonucleoside 5'-diphosphate that has formula C9H15N3O11P2." [] synonym: "5'-CDP" RELATED [ChemIDplus:] synonym: "C9H15N3O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CDP" EXACT [KEGG COMPOUND:] synonym: "cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine 5'-diphosphoric acid" RELATED [ChemIDplus:] synonym: "Cytidine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "Cytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine, 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "CYTIDINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWIADYZPOWUWEW-ZEDMQSEKDE" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: ChemIDplus:63-38-7 "CAS Registry Number" xref: KEGG COMPOUND:63-38-7 "CAS Registry Number" xref: KEGG COMPOUND:C00112 "KEGG COMPOUND" xref: PDBeChem:CDF "PDBeChem" is_a: CHEBI:23521 ! cytidine 5'-phosphate is_a: CHEBI:37039 ! pyrimidine ribonucleoside 5'-diphosphate [Term] id: CHEBI:17240 name: itaconate(2-) alt_id: CHEBI:14484 alt_id: CHEBI:24932 synonym: "2-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVHBHZANLOWSRM-JTODJWIDCF" RELATED InChIKey [ChEBI:] synonym: "methylenesuccinate(2-)" RELATED [ChemIDplus:] synonym: "methylenesuccinic acid, ion(2-)" RELATED [ChemIDplus:] xref: Beilstein:3904702 "Beilstein Registry Number" xref: ChEBI:C00490 "KEGG COMPOUND" xref: ChemIDplus:2964-00-3 "CAS Registry Number" xref: Gmelin:327340 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:30838 ! itaconic acid [Term] id: CHEBI:17241 name: 1H-pyrazole alt_id: CHEBI:116265 alt_id: CHEBI:26408 alt_id: CHEBI:45151 alt_id: CHEBI:8658 def: "A pyrazole that has formula C3H4N2." [] synonym: "1,2-Diazole" RELATED [KEGG COMPOUND:] synonym: "1H-Pyrazol" RELATED [ChEBI:] synonym: "1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hpz" RELATED [IUPAC:] synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTKZEGDFNFYCGP-JLSKMEETCN" RELATED InChIKey [ChEBI:] synonym: "PYRAZOLE" RELATED [PDBeChem:] synonym: "Pyrazole" RELATED [KEGG COMPOUND:] xref: Beilstein:103775 "Beilstein Registry Number" xref: ChemIDplus:288-13-1 "CAS Registry Number" xref: Gmelin:1360 "Gmelin Registry Number" xref: KEGG COMPOUND:288-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C00481 "KEGG COMPOUND" xref: NIST Chemistry WebBook:288-13-1 "CAS Registry Number" xref: PDBeChem:PZO "PDBeChem" is_a: CHEBI:14973 ! pyrazole relationship: is_conjugate_acid_of CHEBI:30367 ! pyrazol-1-ide relationship: is_conjugate_base_of CHEBI:33140 ! pyrazolium relationship: is_tautomer_of CHEBI:38595 ! 3H-pyrazole relationship: is_tautomer_of CHEBI:38599 ! 4H-pyrazole [Term] id: CHEBI:17242 name: dehydroascorbic acid alt_id: CHEBI:14108 alt_id: CHEBI:23592 alt_id: CHEBI:387604 alt_id: CHEBI:4358 def: "A tetrahydrofuranone that has formula C6H6O6." [] synonym: "5-(1,2-dihydroxyethyl)furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dehydroascorbate" RELATED [KEGG COMPOUND:] synonym: "dehydroascorbates" RELATED [ChEBI:] synonym: "Dehydroascorbic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBJKKFFYIZUCET-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "OCC(O)C1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:490-83-5 "CAS Registry Number" xref: KEGG COMPOUND:C00425 "KEGG COMPOUND" is_a: CHEBI:47016 ! tetrahydrofuranone relationship: has_functional_parent CHEBI:22652 ! ascorbic acid [Term] id: CHEBI:17243 name: mono(2-ethylhexyl) phthalate alt_id: CHEBI:1094 alt_id: CHEBI:11575 def: "A phthalate ester that has formula C16H22O4." [] synonym: "(2-ethylhexyl) hydrogen phthalate" RELATED [ChemIDplus:] synonym: "1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "2-(2-ethylhexyloxycarbonyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-([(2-ethylhexyl)oxy]carbonyl)benzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-ethylhexyl hydrogen phthalate" RELATED [ChemIDplus:] synonym: "2-Ethylhexyl phthalate" RELATED [KEGG COMPOUND:] synonym: "C16H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)COC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJDSLBVSSOQSLW-HCKMINDGCL" RELATED InChIKey [ChEBI:] synonym: "MEHP" RELATED [NIST Chemistry WebBook:] synonym: "mono(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "mono-(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "mono-2-ethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "monoethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "phthalic acid, 2-ethylhexyl ester" RELATED [ChemIDplus:] xref: Beilstein:3206630 "Beilstein Registry Number" xref: ChemIDplus:4376-20-9 "CAS Registry Number" xref: KEGG COMPOUND:C03343 "KEGG COMPOUND" xref: NIST Chemistry WebBook:4376-20-9 "CAS Registry Number" is_a: CHEBI:35484 ! phthalate ester [Term] id: CHEBI:17244 name: 5,6-dihydroquinoline-2,5,6-triol alt_id: CHEBI:11445 alt_id: CHEBI:19365 alt_id: CHEBI:924 def: "A hydroxyquinoline that has formula C9H9NO3." [] synonym: "2,5,6-Trihydroxy-5,6-dihydroquinoline" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydroquinoline-2,5,6-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQLNKXDNOVXAK-XWKXFZRBCY" RELATED InChIKey [ChEBI:] synonym: "OC1C=Cc2nc(O)ccc2C1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06339 "KEGG COMPOUND" is_a: CHEBI:38774 ! hydroxyquinoline [Term] id: CHEBI:17245 name: carbon monoxide alt_id: CHEBI:13281 alt_id: CHEBI:23013 alt_id: CHEBI:3282 alt_id: CHEBI:41526 def: "A carbon oxide that has formula CO." [] synonym: "[C-]#[O+]" RELATED SMILES [ChEBI:] synonym: "[CO]" RELATED [MolBase:] synonym: "C#O" RELATED [ChEBI:] synonym: "carbon monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbon monoxide" EXACT [KEGG COMPOUND:] synonym: "CARBON MONOXIDE" EXACT [PDBeChem:] synonym: "carbon(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED [KEGG COMPOUND:] synonym: "CO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UGFAIRIUMAVXCW-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:1900508 "Beilstein Registry Number" xref: Beilstein:3535285 "Beilstein Registry Number" xref: Beilstein:3587264 "Beilstein Registry Number" xref: ChEBI:c0369 "UM-BBD compID" xref: ChemIDplus:630-08-0 "CAS Registry Number" xref: Gmelin:421 "Gmelin Registry Number" xref: KEGG COMPOUND:C00237 "KEGG COMPOUND" xref: MolBase:753 "MolBase" xref: NIST Chemistry WebBook:630-08-0 "CAS Registry Number" xref: PDBeChem:CMO "PDBeChem" is_a: CHEBI:23014 ! carbon oxide relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor [Term] id: CHEBI:17246 name: poly(vinyl alcohol) alt_id: CHEBI:14866 alt_id: CHEBI:26209 alt_id: CHEBI:8328 synonym: "(C2H4O)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "poly(1-hydroxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinyl alcohol)" EXACT [IUPAC:] synonym: "Polyvinyl alcohol" RELATED [KEGG COMPOUND:] synonym: "polyvinyl alcohol" RELATED [UniProt:] synonym: "PVA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00980 "KEGG COMPOUND" is_a: CHEBI:37997 ! homopolymer molecule is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:17247 name: N-isopropylammelide alt_id: CHEBI:12603 alt_id: CHEBI:21741 alt_id: CHEBI:7300 synonym: "6-(isopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)/f/h7,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DBFMBHXVWIURSV-SIKAORMRCM" RELATED InChIKey [ChEBI:] synonym: "N-isopropylammelide" EXACT [ChEBI:] synonym: "N-Isopropylammelide" EXACT [KEGG COMPOUND:] xref: Beilstein:515389 "Beilstein Registry Number" xref: ChEBI:c0162 "UM-BBD compID" xref: KEGG COMPOUND:35200-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C06553 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28134 ! ammelide [Term] id: CHEBI:17248 name: 6-lactoyl-5,6,7,8-tetrahydropterin alt_id: CHEBI:12222 alt_id: CHEBI:20738 alt_id: CHEBI:2207 def: "A tetrahydropterin that has formula C9H13N5O3." [] synonym: "2-amino-6-(2-hydroxypropanoyl)-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-lactoyl-5,6,7,8-tetrahydropteridin-4(3H)-one" RELATED [ChEBI:] synonym: "6-1'-Oxo-2'-hydroxypropyl tetrahydropterin" RELATED [ChemIDplus:] synonym: "6-Lactoyl-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:] synonym: "6-Lactoyltetrahydropterin" RELATED [ChemIDplus:] synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HKCYZTKHPLJZDR-JFOIYUNLCD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33405-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C04244 "KEGG COMPOUND" is_a: CHEBI:30436 ! tetrahydropterin [Term] id: CHEBI:17249 name: D-nopaline alt_id: CHEBI:12630 alt_id: CHEBI:21809 alt_id: CHEBI:4216 alt_id: CHEBI:7365 alt_id: CHEBI:7620 def: "An arginine derivative that has formula C11H20N4O6." [] synonym: "(2R)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-N-(4-((Aminoiminomethyl)amino)-1-carboxybutyl)-D-glutamic acid" RELATED [ChemIDplus:] synonym: "C11H20N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Nopaline" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1/f/h12,14,16,18,20H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LMKYZBGVKHTLTN-CCYXOXFDDJ" RELATED InChIKey [ChEBI:] synonym: "N(2)-(D-1,3-dicarboxypropyl)-L-arginine" RELATED [IUBMB:] synonym: "N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL)" RELATED [KEGG COMPOUND:] synonym: "N2-(D-1,3-Dicarboxypropyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Nopaline" RELATED [KEGG COMPOUND:] xref: ChemIDplus:22350-70-5 "CAS Registry Number" xref: KEGG COMPOUND:22350-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C01682 "KEGG COMPOUND" xref: KEGG COMPOUND:C04389 "KEGG COMPOUND" xref: KEGG COMPOUND:C08508 "KEGG COMPOUND" is_a: CHEBI:22617 ! arginine derivative [Term] id: CHEBI:17250 name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid alt_id: CHEBI:1128 alt_id: CHEBI:11585 alt_id: CHEBI:19611 synonym: "2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT [UniProt:] synonym: "C7H8O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RQMCNDRMPZBEOD-KPFGWCCYCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04551 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17852 ! homocitric acid [Term] id: CHEBI:17251 name: pentalenene alt_id: CHEBI:14747 alt_id: CHEBI:25885 alt_id: CHEBI:7975 def: "A sesquiterpene that has formula C15H24." [] synonym: "(1alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene" RELATED [ChEBI:] synonym: "(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentalene" RELATED [IUBMB:] synonym: "[H][C@@]12CC(C)(C)CC11[C@H](C)CC[C@@]1([H])C(C)=C2" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGIVIHRLDOVJLL-DPORPMIOBR" RELATED InChIKey [ChEBI:] synonym: "Pentalenene" EXACT [KEGG COMPOUND:] synonym: "rel-(1R,3aS,5aS)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:73306-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C01841 "KEGG COMPOUND" is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:17252 name: 17alpha-hydroxyprogesterone alt_id: CHEBI:113191 alt_id: CHEBI:11339 alt_id: CHEBI:11340 alt_id: CHEBI:142921 alt_id: CHEBI:19173 alt_id: CHEBI:206450 alt_id: CHEBI:238037 alt_id: CHEBI:280652 alt_id: CHEBI:790 def: "A 17alpha-hydroxy steroid that has formula C21H30O3." [] synonym: "17-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "17-hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "17alpha-Hydroxy-progesterone" RELATED [KEGG COMPOUND:] synonym: "17alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBPWSSGDRRHUNT-CEGNMAFCBF" RELATED InChIKey [ChEBI:] synonym: "Pregn-4-ene-3,20-dione-17-ol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:2062088 "Beilstein Registry Number" xref: ChemIDplus:68-96-2 "CAS Registry Number" xref: KEGG COMPOUND:68-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C01176 "KEGG COMPOUND" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid relationship: has_functional_parent CHEBI:17026 ! progesterone [Term] id: CHEBI:17253 name: 1,2-benzoquinone alt_id: CHEBI:11139 alt_id: CHEBI:18863 alt_id: CHEBI:484 def: "A benzoquinone that has formula C6H4O2." [] synonym: "1,2-Benzoquinone" EXACT [KEGG COMPOUND:] synonym: "2-benzoquinone" RELATED [ChemIDplus:] synonym: "3,5-cyclohexadiene-1,2-dione" RELATED [NIST Chemistry WebBook:] synonym: "C6H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclohexa-3,5-diene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOAHJDHKFWSLKE-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "o-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "o-quinone" RELATED [ChemIDplus:] synonym: "O=C1C=CC=CC1=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2038185 "Beilstein Registry Number" xref: ChemIDplus:583-63-1 "CAS Registry Number" xref: Gmelin:26767 "Gmelin Registry Number" xref: KEGG COMPOUND:C02351 "KEGG COMPOUND" xref: NIST Chemistry WebBook:583-63-1 "CAS Registry Number" is_a: CHEBI:39439 ! benzoquinone [Term] id: CHEBI:17254 name: 4-methylcatechol alt_id: CHEBI:12025 alt_id: CHEBI:1897 alt_id: CHEBI:20442 alt_id: CHEBI:366146 alt_id: CHEBI:43962 def: "A methylcatechol that has formula C7H8O2." [] synonym: "1,2-dihydroxy-4-methylbenzene" RELATED [ChEBI:] synonym: "1,2-Dihydroxy-4-methylbenzene" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydroxytoluene" RELATED [ChEBI:] synonym: "3,4-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "4-methyl-1,2-benzenediol" RELATED [ChEBI:] synonym: "4-Methyl-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "4-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylcatechol" EXACT [KEGG COMPOUND:] synonym: "4-Methylpyrocatechol" RELATED [ChemIDplus:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Homocatechol" RELATED [ChemIDplus:] synonym: "Homopyrocatechol" RELATED [ChemIDplus:] synonym: "InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "p-Methylcatechol" RELATED [ChemIDplus:] synonym: "p-Methylpyrocatechol" RELATED [ChemIDplus:] synonym: "Toluene-3,4-diol" RELATED [ChemIDplus:] xref: ChEBI:c0126 "UM-BBD compID" xref: KEGG COMPOUND:452-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C06730 "KEGG COMPOUND" is_a: CHEBI:25289 ! methylcatechols [Term] id: CHEBI:17256 name: 2'-deoxyadenosine alt_id: CHEBI:14112 alt_id: CHEBI:19234 alt_id: CHEBI:39863 alt_id: CHEBI:40535 alt_id: CHEBI:40560 alt_id: CHEBI:4405 alt_id: CHEBI:566773 alt_id: CHEBI:568372 alt_id: CHEBI:580386 alt_id: CHEBI:596637 alt_id: CHEBI:606903 def: "A purine 2'-deoxyribonucleoside that has formula C10H13N5O3." [] synonym: "(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol" RELATED [IUPAC:] synonym: "2'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyadenosine" EXACT [KEGG COMPOUND:] synonym: "5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" RELATED [PDBeChem:] synonym: "9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine" RELATED [NIST Chemistry WebBook:] synonym: "9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [NIST Chemistry WebBook:] synonym: "adenine deoxyribonucleoside" RELATED [ChemIDplus:] synonym: "adenyldeoxyriboside" RELATED [ChemIDplus:] synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "dA" RELATED [ChEBI:] synonym: "Deoxyadenosine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OLXZPDWKRNYJJZ-BPZCCIBCDI" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] xref: Beilstein:91015 "Beilstein Registry Number" xref: ChemIDplus:958-09-8 "CAS Registry Number" xref: Gmelin:283189 "Gmelin Registry Number" xref: KEGG COMPOUND:958-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C00559 "KEGG COMPOUND" xref: NIST Chemistry WebBook:958-09-8 "CAS Registry Number" xref: PDBeChem:3D1 "PDBeChem" is_a: CHEBI:19254 ! purine 2'-deoxyribonucleoside [Term] id: CHEBI:17257 name: bis-gamma-glutamylcystine alt_id: CHEBI:13914 alt_id: CHEBI:22898 alt_id: CHEBI:3124 def: "A gamma-glutamylcysteine that has formula C16H26N4O10S2." [] synonym: "5,5'-{disulfanediylbis[(1-carboxyethane-2,1-diyl)imino]}bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis-gamma-glutamylcystine" EXACT [KEGG COMPOUND:] synonym: "C16H26N4O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/f/h19-20,23,25,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOZJYXJJQVGDOJ-JFFQNOIPCC" RELATED InChIKey [ChEBI:] synonym: "NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Oxidized gamma-glutamylcysteine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03646 "KEGG COMPOUND" is_a: CHEBI:24195 ! gamma-glutamylcysteine [Term] id: CHEBI:17258 name: 7H-purine alt_id: CHEBI:14968 alt_id: CHEBI:8639 def: "A purine that has formula C5H4N4." [] synonym: "7H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ncc2[nH]cnc2n1" RELATED SMILES [ChEBI:] synonym: "C5H4N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCGOANMDULRCW-QDQILVOLCG" RELATED InChIKey [ChEBI:] synonym: "Purine" RELATED [KEGG COMPOUND:] xref: Beilstein:3200 "Beilstein Registry Number" xref: ChemIDplus:120-73-0 "CAS Registry Number" xref: Gmelin:601779 "Gmelin Registry Number" xref: KEGG COMPOUND:120-73-0 "CAS Registry Number" xref: KEGG COMPOUND:C00465 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-73-0 "CAS Registry Number" is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:35586 ! 1H-purine relationship: is_tautomer_of CHEBI:35588 ! 3H-purine relationship: is_tautomer_of CHEBI:35589 ! 9H-purine [Term] id: CHEBI:17259 name: CDP-3,6-dideoxy-D-mannose alt_id: CHEBI:13260 alt_id: CHEBI:20861 alt_id: CHEBI:3262 def: "A CDP-sugar that has formula C15H25N3O14P2." [] synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "CDP-3,6-dideoxy-D-mannose" EXACT [KEGG COMPOUND:] synonym: "CDPtyvelose" RELATED [KEGG COMPOUND:] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1/f/h24,26H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-XBBINYAADE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03599 "KEGG COMPOUND" is_a: CHEBI:20873 ! CDP-sugar [Term] id: CHEBI:17260 name: butanoyl dihydrogen phosphate alt_id: CHEBI:13925 alt_id: CHEBI:13927 alt_id: CHEBI:22952 alt_id: CHEBI:3236 def: "An acyl phosphate that has formula C4H9O5P." [] synonym: "butanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanoyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Butanoylphosphate" RELATED [KEGG COMPOUND:] synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSHMCUNOMIZJDJ-ZDKSUBDRCB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02527 "KEGG COMPOUND" is_a: CHEBI:16826 ! acyl phosphate [Term] id: CHEBI:17261 name: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine alt_id: CHEBI:11206 alt_id: CHEBI:12641 alt_id: CHEBI:19031 alt_id: CHEBI:21835 alt_id: CHEBI:691 alt_id: CHEBI:7385 def: "A glucosaminylamine that has formula C12H21N3O8." [] synonym: "1-beta-Aspartyl-N-acetyl-D-glucosaminylamine" RELATED [KEGG COMPOUND:] synonym: "2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose" RELATED [ChemIDplus:] synonym: "2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChemIDplus:] synonym: "2-acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [JCBN:] synonym: "2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChEBI:] synonym: "AADG" RELATED [ChemIDplus:] synonym: "beta-N-acetylglucosaminyl-L-asparagine" RELATED [JCBN:] synonym: "C12H21N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1/f/h14-15,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTTRPBWEMMPYSW-IRLPWKHUDG" RELATED InChIKey [ChEBI:] synonym: "N(4)-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylglucosaminylasparagine" RELATED [ChemIDplus:] synonym: "N4-(Acetyl-beta-D-glucosaminyl)asparagine" RELATED [KEGG COMPOUND:] synonym: "N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:2776-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C04540 "KEGG COMPOUND" is_a: CHEBI:21836 ! N(4)-glycosyl-L-asparagine is_a: CHEBI:24273 ! glucosaminylamine [Term] id: CHEBI:17262 name: dTDP-D-galacturonic acid alt_id: CHEBI:10522 alt_id: CHEBI:14087 alt_id: CHEBI:23551 def: "A galacturonic acid that has formula C16H24N2O17P2." [] synonym: "C16H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "dTDP-D-galacturonic acid" EXACT [UniProt:] synonym: "InChI=1/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1/f/h17,24,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=WNUWWHMCMPDGLG-KFUJRMTLDY" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(D-galactopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03034 "KEGG COMPOUND" is_a: CHEBI:23557 ! dTDP-sugar is_a: CHEBI:33808 ! galacturonic acids relationship: has_functional_parent CHEBI:4153 ! D-galactopyranuronic acid [Term] id: CHEBI:17263 name: estrone alt_id: CHEBI:14220 alt_id: CHEBI:23971 alt_id: CHEBI:442897 alt_id: CHEBI:4870 def: "An estrogen that has formula C18H22O2." [] synonym: "3-Hydroxy-1,3,5(10)-estratrien-17-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C18H22O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "estrone" RELATED INN [DrugBank:] synonym: "Estrone" EXACT [KEGG COMPOUND:] synonym: "follicular hormone" RELATED [NIST Chemistry WebBook:] synonym: "folliculin" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNXHEGUUPJUMQT-CBZIJGRNBW" RELATED InChIKey [ChEBI:] synonym: "oestrone" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1915077 "Beilstein Registry Number" xref: ChemIDplus:53-16-7 "CAS Registry Number" xref: DrugBank:DB00655 "DrugBank" xref: Gmelin:542591 "Gmelin Registry Number" xref: KEGG COMPOUND:53-16-7 "CAS Registry Number" xref: KEGG COMPOUND:C00468 "KEGG COMPOUND" xref: KEGG DRUG:D00067 "KEGG DRUG" xref: LIPID MAPS:LMST02010004 "LIPID MAPS instance" xref: NIST Chemistry WebBook:53-16-7 "CAS Registry Number" xref: Patent:FR1305992 "Patent" xref: Patent:US1967350 "Patent" xref: Patent:US1967351 "Patent" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:50114 ! estrogen relationship: has_parent_hydride CHEBI:23966 ! estrane [Term] id: CHEBI:17264 name: phosphatidylglycerol phosphate alt_id: CHEBI:14805 alt_id: CHEBI:36724 alt_id: CHEBI:8131 is_a: CHEBI:17517 ! phosphatidylglycerol [Term] id: CHEBI:17265 name: O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate alt_id: CHEBI:12703 alt_id: CHEBI:21930 alt_id: CHEBI:7664 def: "A scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H29N6O11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:] synonym: "DHSSP" RELATED [ChemIDplus:] synonym: "Dihydrostreptosyl streptidine 6-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1/f/h15,17,19-20,26-27H,16,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RUBKAAVMXLSLAZ-WEUXXUGKDV" RELATED InChIKey [ChEBI:] synonym: "O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:59719-49-2 "CAS Registry Number" xref: KEGG COMPOUND:C04767 "KEGG COMPOUND" is_a: CHEBI:26613 ! scyllo-inositol phosphate relationship: has_functional_parent CHEBI:27405 ! streptidine [Term] id: CHEBI:17266 name: L-sorbose alt_id: CHEBI:21395 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "L-Sor" RELATED [JCBN:] synonym: "L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27922 ! sorbose relationship: is_enantiomer_of CHEBI:17317 ! D-sorbose [Term] id: CHEBI:17268 name: myo-inositol alt_id: CHEBI:10601 alt_id: CHEBI:12826 alt_id: CHEBI:12831 alt_id: CHEBI:25451 alt_id: CHEBI:43559 def: "An inositol that has formula C6H12O6." [] synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE" RELATED [PDBeChem:] synonym: "1,2,3,5/4,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "1D-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "1L-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "Bios I" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1,2,3,5-trans-4,6-cyclohexanehexol" RELATED [ChemIDplus:] synonym: "Cyclohexitol" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "Dambose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-GPIVLXJGBG" RELATED InChIKey [ChEBI:] synonym: "Inositol" RELATED [KEGG COMPOUND:] synonym: "L-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "Meat sugar" RELATED [KEGG COMPOUND:] synonym: "meso-Inositol" RELATED [KEGG COMPOUND:] synonym: "myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "myo-Inositol" EXACT [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907329 "Beilstein Registry Number" xref: ChemIDplus:87-89-8 "CAS Registry Number" xref: Gmelin:82918 "Gmelin Registry Number" xref: KEGG COMPOUND:87-89-8 "CAS Registry Number" xref: KEGG COMPOUND:C00137 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-89-8 "CAS Registry Number" xref: PDBeChem:INS "PDBeChem" is_a: CHEBI:24848 ! inositol [Term] id: CHEBI:17269 name: Latia luciferin alt_id: CHEBI:12420 alt_id: CHEBI:21430 alt_id: CHEBI:6387 def: "An apo carotenoid sesquiterpenoid that has formula C15H24O2." [] synonym: "(1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E)-7,8-dihydro-10-apo-beta-caroten-10-yl formate" RELATED [JCBN:] synonym: "[H]C(=O)O\\C=C(/C)CCC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=MJURCEOLOMHLAX-ZRDIBKRKBT" RELATED InChIKey [ChEBI:] synonym: "Latia luciferin" EXACT [KEGG COMPOUND:] synonym: "latiluciferin" RELATED [ChEBI:] xref: KEGG COMPOUND:21730-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C02293 "KEGG COMPOUND" is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid relationship: has_role CHEBI:25078 ! luciferin [Term] id: CHEBI:17270 name: glycerol 2-phosphate alt_id: CHEBI:14337 alt_id: CHEBI:26704 alt_id: CHEBI:42620 alt_id: CHEBI:5451 def: "A glycerol monophosphate having the phosphate group at the 2-position." [] synonym: "1,2,3-propanetriol, 2-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "1,3-hydroxy-2-propyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE" RELATED [PDBeChem:] synonym: "beta-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "glycerol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycerol 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCLVCXQIBBOPH-ZDKSUBDRCP" RELATED InChIKey [ChEBI:] synonym: "OCC(CO)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:17181-54-3 "CAS Registry Number" xref: CiteXplore:6083437 "PubMed citation" xref: KEGG COMPOUND:C02979 "KEGG COMPOUND" xref: PDBeChem:G2H "PDBeChem" is_a: CHEBI:16890 ! glycerol monophosphate [Term] id: CHEBI:17271 name: 3-phosphonatopyruvate(3-) alt_id: CHEBI:11885 alt_id: CHEBI:20193 alt_id: CHEBI:58634 alt_id: CHEBI:59461 def: "Trianion of 3-phosphonopyruvic acid." [] synonym: "2-oxo-3-phosphonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonatopyruvate" RELATED [ChEBI:] synonym: "[O-]C(=O)C(=O)CP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H2O6P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O6P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDDAVCOAOFSLD-POMSJFTDCT" RELATED InChIKey [ChEBI:] xref: Beilstein:6201899 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: has_functional_parent CHEBI:16215 ! phosphonate(2-) relationship: is_conjugate_base_of CHEBI:30935 ! 3-phosphonopyruvic acid [Term] id: CHEBI:17272 name: propionate alt_id: CHEBI:14903 alt_id: CHEBI:26290 alt_id: CHEBI:606521 def: "A monocarboxylic acid anion that has formula C3H5O2." [] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] synonym: "CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-CH2-COO(-)" RELATED [IUPAC:] synonym: "EtCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBDQKXXYIPTUBI-SVIXXEJVCI" RELATED InChIKey [ChEBI:] synonym: "propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "propanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "propionate" EXACT [IUPAC:] xref: Beilstein:3587503 "Beilstein Registry Number" xref: ChEBI:C00163 "KEGG COMPOUND" xref: ChEBI:c0277 "UM-BBD compID" xref: ChemIDplus:72-03-7 "CAS Registry Number" xref: Gmelin:1820 "Gmelin Registry Number" xref: NIST Chemistry WebBook:72-03-7 "CAS Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30768 ! propionic acid [Term] id: CHEBI:17274 name: N-acyl-D-glucosamine alt_id: CHEBI:12476 alt_id: CHEBI:7226 synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC([*])=O)C=O" RELATED SMILES [ChEBI:] synonym: "C7H12NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acyl-D-glucosamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03000 "KEGG COMPOUND" is_a: CHEBI:21638 ! N-acylglucosamine [Term] id: CHEBI:17275 name: 2-isopropylmaleic acid alt_id: CHEBI:11604 alt_id: CHEBI:1179 alt_id: CHEBI:19668 synonym: "(2Z)-2-(propan-2-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Isopropylmaleate" RELATED [KEGG COMPOUND:] synonym: "2-isopropylmaleic acid" EXACT [UniProt:] synonym: "beta-Isopropylmaleate" RELATED [KEGG COMPOUND:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(\\C(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJMGRJLQRLFQQX-DVGLFAGDDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02631 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18300 ! maleic acid [Term] id: CHEBI:17276 name: phloretin alt_id: CHEBI:14787 alt_id: CHEBI:26014 alt_id: CHEBI:42649 alt_id: CHEBI:8111 def: "A propanone that has formula C15H14O5." [] synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEREEWJJVICBM-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1" RELATED SMILES [ChEBI:] synonym: "Phloretin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:60-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C00774 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12120525 "LIPID MAPS instance" is_a: CHEBI:26292 ! propanone [Term] id: CHEBI:17277 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13465 alt_id: CHEBI:13485 alt_id: CHEBI:22128 alt_id: CHEBI:9835 def: "A UDP-glycopeptide that has formula C40H65N9O26P2." [] synonym: "C40H65N9O26P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H65N9O26P2/c1-16(32(58)44-18(3)38(63)64)43-35(61)21(8-6-7-12-41)47-36(62)22(9-10-26(53)54)46-33(59)17(2)42-34(60)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)49-13-11-25(52)48-40(49)65/h11,13,16-19,21-24,27-31,37,39,50,55-57H,6-10,12,14-15,41H2,1-5H3,(H,42,60)(H,43,61)(H,44,58)(H,45,51)(H,46,59)(H,47,62)(H,53,54)(H,63,64)(H,66,67)(H,68,69)(H,48,52,65)/t16-,17+,18-,19?,21+,22-,23-,24-,27-,28-,29-,30-,31-,37-,39?/m1/s1/f/h42-48,53,63,66,68H" RELATED InChI [ChEBI:] synonym: "InChIKey=QAXSYKNMKWGHOF-OUHMSTIIDW" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04846 "KEGG COMPOUND" is_a: CHEBI:35257 ! UDP-glycopeptide [Term] id: CHEBI:17278 name: 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol alt_id: CHEBI:12178 alt_id: CHEBI:1692 alt_id: CHEBI:20666 def: "A 26-hydroxy steroid that has formula C27H48O4." [] synonym: "(3alpha,5beta,7alpha,12alpha)-cholestane-3,7,12,26-tetrol" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "5beta-cholestane 3alpha,7alpha,12alpha,27-tetrol" RELATED [ChemIDplus:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol" RELATED [ChEBI:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol" RELATED [KEGG COMPOUND:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [UniProt:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholestane-3,7,12,26(27)-tetrol" RELATED [ChemIDplus:] synonym: "cholestane-3,7,12,26-tetrol" RELATED [ChemIDplus:] synonym: "cholestane-3,7,12,27-tetrol" RELATED [ChemIDplus:] synonym: "InChI=1/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJZGNVBLVFOSKJ-XZULNKEGBY" RELATED InChIKey [ChEBI:] xref: Beilstein:6225599 "Beilstein Registry Number" xref: ChemIDplus:862-53-3 "CAS Registry Number" xref: KEGG COMPOUND:862-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C05446 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030014 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:17279 name: N-succinyl-LL-2,6-diaminopimelic acid alt_id: CHEBI:12617 alt_id: CHEBI:12618 alt_id: CHEBI:21791 alt_id: CHEBI:21792 alt_id: CHEBI:7342 synonym: "(2S,6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1/f/h13,15,17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLXUWZBUPATPBR-QATFTCFIDR" RELATED InChIKey [ChEBI:] synonym: "N-Succinyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16026 ! LL-2,6-diaminopimelic acid [Term] id: CHEBI:17281 name: 2-deoxy-D-ribono-1,4-lactone alt_id: CHEBI:11571 alt_id: CHEBI:14122 alt_id: CHEBI:23834 alt_id: CHEBI:263105 alt_id: CHEBI:4430 def: "A ribonolactone that has formula C5H8O4." [] synonym: "(4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-TP" RELATED [ChemIDplus:] synonym: "2,4,5-Trihydroxypentanoic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "2-deoxy-D-erythro-pentonic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "2-deoxy-D-erythro-pentono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-ribono-1,4-lactone" RELATED [ChemIDplus:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyribonolactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXDEYPPAGPYDP-IUYQGCFVBX" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(=O)C[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:81260 "Beilstein Registry Number" xref: ChemIDplus:34371-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C02674 "KEGG COMPOUND" is_a: CHEBI:37434 ! ribonolactone relationship: has_functional_parent CHEBI:21077 ! D-ribonic acid [Term] id: CHEBI:17282 name: 3-(indol-3-yl)lactate alt_id: CHEBI:14453 alt_id: CHEBI:24812 alt_id: CHEBI:5916 synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/fC11H10NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-SEEZPFEWCC" RELATED InChIKey [ChEBI:] synonym: "indole-3-lactate" RELATED [ChEBI:] synonym: "Indolelactate" RELATED [KEGG COMPOUND:] synonym: "OC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02043 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 ! lactate relationship: is_conjugate_base_of CHEBI:24813 ! 3-(indol-3-yl)lactic acid [Term] id: CHEBI:17283 name: 1-phosphatidyl-1D-myo-inositol 3-phosphate alt_id: CHEBI:11281 alt_id: CHEBI:11287 alt_id: CHEBI:19084 alt_id: CHEBI:674 alt_id: CHEBI:8133 synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phosphatidyl-1D-myo-inositol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "1-phosphatidyl-1D-myo-inositol 3-phosphate" EXACT [UniProt:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Phosphatidylinositol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "PtdIns-3-P" RELATED [JCBN:] synonym: "PtdIns3P" RELATED [JCBN:] xref: KEGG COMPOUND:C04549 "KEGG COMPOUND" is_a: CHEBI:26034 ! phosphatidylinositol 3-phosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: is_conjugate_acid_of CHEBI:58088 ! 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) [Term] id: CHEBI:17284 name: 5-phospho-D-ribosylamine alt_id: CHEBI:12162 alt_id: CHEBI:12165 def: "A ribosylamine that has formula C5H12NO7P." [] synonym: "5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCBPEVYGOQGJN-ZWPCRUHNDC" RELATED InChIKey [ChEBI:] synonym: "NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:26568 ! ribosylamine is_a: CHEBI:35159 ! ribose monophosphate [Term] id: CHEBI:17285 name: L-cysteic acid alt_id: CHEBI:13094 alt_id: CHEBI:44466 alt_id: CHEBI:44708 alt_id: CHEBI:6206 def: "A cysteic acid that has formula C3H7NO5S." [] synonym: "(2R)-2-amino-3-sulfopropanoic acid" RELATED [IUPAC:] synonym: "2-Amino-3-sulfopropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-sulfo-L-alanine" RELATED [PDBeChem:] synonym: "3-Sulfoalanine" RELATED [KEGG COMPOUND:] synonym: "C3H7NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CYSTEINESULFONIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOYSCVBGLVSOL-UDYUCESTDD" RELATED InChIKey [ChEBI:] synonym: "L-Cysteate" RELATED [KEGG COMPOUND:] synonym: "L-cysteic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Cysteic acid" EXACT [KEGG COMPOUND:] synonym: "L-cysteic acid" EXACT [UniProt:] synonym: "N[C@@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725492 "Beilstein Registry Number" xref: ChemIDplus:498-40-8 "CAS Registry Number" xref: KEGG COMPOUND:C00506 "KEGG COMPOUND" xref: PDBeChem:OCS_LFOH "PDBeChem" is_a: CHEBI:21260 ! cysteic acid is_a: CHEBI:37793 ! amino sulfonic acid [Term] id: CHEBI:17286 name: deacetylisoipecoside alt_id: CHEBI:14102 alt_id: CHEBI:23566 alt_id: CHEBI:4338 def: "An isoquinoline alkaloid that has formula C25H33NO11." [] synonym: "[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:] synonym: "C25H33NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deacetylisoipecoside" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H33NO10/c1-4-13-15(8-17-14-9-19(28)18(27)7-12(14)5-6-26-17)16(23(32)33-3)10-34-24(13)36-25-22(31)21(30)20(29)11(2)35-25/h4,7,9-11,13,15,17,20-22,24-31H,1,5-6,8H2,2-3H3/t11-,13-,15+,17+,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJFXVIDFEPLBCJ-VDYPWFQMBE" RELATED InChIKey [ChEBI:] synonym: "methyl (2S,3R,4S)-3-ethenyl-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C07304 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:17287 name: N-phosphocreatine alt_id: CHEBI:12526 alt_id: CHEBI:14813 alt_id: CHEBI:26053 alt_id: CHEBI:8145 def: "A phosphoamino acid that has formula C4H10N3O5P." [] synonym: "C4H10N3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CC(O)=O)C(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Creatine phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/f/h5-6,8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DRBBFCLWYRJSJZ-BHXMIFQBCK" RELATED InChIKey [ChEBI:] synonym: "N(omega)-phosphonocreatine" RELATED [CBN:] synonym: "N-(N-phosphonoamido)sarcosine" RELATED [CBN:] synonym: "N-[imino(phosphonoamino)methyl]-N-methylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Phosphocreatine" EXACT [KEGG COMPOUND:] synonym: "N-phosphocreatine" EXACT [ChEBI:] synonym: "Phosphocreatine" RELATED [KEGG COMPOUND:] synonym: "{[imino(phosphonoamino)methyl](methyl)amino}acetic acid" RELATED [ChEBI:] xref: Beilstein:1797096 "Beilstein Registry Number" xref: ChemIDplus:67-07-2 "CAS Registry Number" xref: KEGG COMPOUND:67-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C02305 "KEGG COMPOUND" is_a: CHEBI:26051 ! phosphoamino acid relationship: has_functional_parent CHEBI:16919 ! creatine [Term] id: CHEBI:17289 name: homoserine lactone alt_id: CHEBI:1017 alt_id: CHEBI:11522 alt_id: CHEBI:19468 alt_id: CHEBI:30656 def: "A butan-4-olide that has formula C4H7NO2." [] synonym: "2-Aminobutan-4-olide" RELATED [KEGG COMPOUND:] synonym: "3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino-gamma-butyrolactone" RELATED [ChEBI:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "homoserine lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Hsl" RELATED [IUPAC:] synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QJPWUUJVYOJNMH-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "NC1CCOC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:80584 "Beilstein Registry Number" xref: ChemIDplus:1192-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C02926 "KEGG COMPOUND" is_a: CHEBI:22950 ! butan-4-olide [Term] id: CHEBI:17290 name: (S)-3-hydroxybutyric acid alt_id: CHEBI:18748 alt_id: CHEBI:393 def: "The L-enantiomer of butyric acid carrying a hydroxy substituent at C-3." [] synonym: "(3S)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxybutyric acid" EXACT [ChemIDplus:] synonym: "(S)-3HB" RELATED [ChEBI:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-KIBXGKIZDI" RELATED InChIKey [ChEBI:] synonym: "S3HB" RELATED [ChEBI:] xref: Beilstein:1720567 "Beilstein Registry Number" xref: ChemIDplus:6168-83-8 "CAS Registry Number" xref: CiteXplore:18461320 "PubMed citation" xref: CiteXplore:19304817 "PubMed citation" xref: KEGG COMPOUND:C03197 "KEGG COMPOUND" is_a: CHEBI:20067 ! 3-hydroxybutyric acid relationship: is_conjugate_acid_of CHEBI:11047 ! (S)-3-hydroxybutyrate relationship: is_enantiomer_of CHEBI:17066 ! (R)-3-hydroxybutyric acid [Term] id: CHEBI:17291 name: L-fuconic acid alt_id: CHEBI:13101 alt_id: CHEBI:21292 alt_id: CHEBI:43743 alt_id: CHEBI:6217 def: "A fuconic acid that has formula C6H12O6." [] synonym: "6-deoxy-L-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-OHFZXCFIDZ" RELATED InChIKey [ChEBI:] synonym: "L-Fuconate" RELATED [KEGG COMPOUND:] synonym: "L-fuconic acid" EXACT [UniProt:] synonym: "L-fuconic acid" EXACT [ChEBI:] xref: Beilstein:1724572 "Beilstein Registry Number" xref: KEGG COMPOUND:26372-13-4 "CAS Registry Number" xref: KEGG COMPOUND:C01720 "KEGG COMPOUND" is_a: CHEBI:24116 ! fuconic acid relationship: is_conjugate_acid_of CHEBI:21291 ! L-fuconate [Term] id: CHEBI:17292 name: paragloboside (beta 1->3) alt_id: CHEBI:11165 alt_id: CHEBI:21173 alt_id: CHEBI:5242 alt_id: CHEBI:528 is_a: CHEBI:20971 ! D-galactosyl-N-acetyl-D-glucosaminyl-(1->3)-D-galactosyl-(1->4)-D-glucosylceramide [Term] id: CHEBI:17293 name: 2-aminophenoxazin-3-one alt_id: CHEBI:14474 alt_id: CHEBI:24910 alt_id: CHEBI:348174 alt_id: CHEBI:6038 def: "A phenoxazine that has formula C12H8N2O2." [] synonym: "2-amino-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RDJXPXHQENRCNG-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Isophenoxazine" RELATED [KEGG COMPOUND:] synonym: "Nc1cc2nc3ccccc3oc2cc1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02161 "KEGG COMPOUND" is_a: CHEBI:25970 ! phenoxazine [Term] id: CHEBI:17294 name: 4,21-dehydrogeissoschizine alt_id: CHEBI:11918 alt_id: CHEBI:1738 alt_id: CHEBI:20259 synonym: "4,21-Dehydrogeissoschizine" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\\C1=C\\C)C(=C\\O)\\C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C21H23N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1/fC21H23N2O3/h24H/q+1/b13-3-,17-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHFIPBCFIPFJM-DTTAKABIDK" RELATED InChIKey [ChEBI:] synonym: "methyl (19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate" RELATED [ChEBI:] synonym: "methyl (19E)-16-(hydroxymethylidene)coryna-4(21),19-dien-4-ium-17-oate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:73385-56-5 "CAS Registry Number" xref: KEGG COMPOUND:C03677 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17037 ! geissoschizine [Term] id: CHEBI:17295 name: L-phenylalanine alt_id: CHEBI:13151 alt_id: CHEBI:184516 alt_id: CHEBI:21370 alt_id: CHEBI:44851 alt_id: CHEBI:6282 def: "A phenylalanine that has formula C9H11NO2." [] synonym: "(2S)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-phenyl-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenyl-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "F" RELATED [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-KMJKUPBBDK" RELATED InChIKey [ChEBI:] synonym: "L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Phenylalanine" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Phe" RELATED [ChEBI:] synonym: "PHENYLALANINE" RELATED [PDBeChem:] xref: Beilstein:1910408 "Beilstein Registry Number" xref: ChemIDplus:63-91-2 "CAS Registry Number" xref: Gmelin:50837 "Gmelin Registry Number" xref: KEGG COMPOUND:63-91-2 "CAS Registry Number" xref: KEGG COMPOUND:C00079 "KEGG COMPOUND" xref: NIST Chemistry WebBook:63-91-2 "CAS Registry Number" xref: PDBeChem:PHE_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:28044 ! phenylalanine relationship: is_conjugate_acid_of CHEBI:32486 ! L-phenylalaninate relationship: is_conjugate_base_of CHEBI:32487 ! L-phenylalaninium relationship: is_enantiomer_of CHEBI:16998 ! D-phenylalanine [Term] id: CHEBI:17296 name: aniline alt_id: CHEBI:113338 alt_id: CHEBI:13834 alt_id: CHEBI:22561 alt_id: CHEBI:2732 alt_id: CHEBI:40796 def: "An aromatic amine in which an amino functional group is substituted for one of the benzene hydrogens." [] synonym: "aminobenzene" RELATED [ChemIDplus:] synonym: "aminophen" RELATED [ChemIDplus:] synonym: "Anilin" RELATED [NIST Chemistry WebBook:] synonym: "aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "Aniline" EXACT [KEGG COMPOUND:] synonym: "ANILINE" EXACT [PDBeChem:] synonym: "Benzenamine" RELATED [KEGG COMPOUND:] synonym: "benzeneamine" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "kyanol" RELATED [NIST Chemistry WebBook:] synonym: "Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenylamine" RELATED [KEGG COMPOUND:] xref: Beilstein:605631 "Beilstein Registry Number" xref: ChemIDplus:62-53-3 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:6205897 "PubMed citation" xref: Gmelin:2796 "Gmelin Registry Number" xref: KEGG COMPOUND:62-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C00292 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-53-3 "CAS Registry Number" xref: PDBeChem:ANL "PDBeChem" is_a: CHEBI:22562 ! anilines is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:17297 name: UDP-sugar alt_id: CHEBI:13500 alt_id: CHEBI:22135 alt_id: CHEBI:9840 def: "A nucleotide-sugar having UDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." [] synonym: "C9H13N2O12P2R" RELATED FORMULA [ChEBI:] synonym: "UDP-sugar" EXACT [UniProt:] synonym: "UDP-sugar" EXACT [KEGG COMPOUND:] synonym: "UDP-sugars" RELATED [ChEBI:] xref: KEGG COMPOUND:C05227 "KEGG COMPOUND" is_a: CHEBI:25609 ! nucleotide-sugar relationship: has_functional_parent CHEBI:17659 ! UDP [Term] id: CHEBI:17298 name: dolichyl D-xylosyl phosphate alt_id: CHEBI:14195 alt_id: CHEBI:14196 alt_id: CHEBI:23878 alt_id: CHEBI:4687 def: "A dolichol phosphate that has formula C25H45O8P(C5H8)n." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(D-xylopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H45O8P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C30H53O8P" RELATED FORMULA [ChEBI:] synonym: "dolichyl D-xylosyl phosphates" RELATED [ChEBI:] synonym: "InChI=1/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1/f/h34H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNWDPUAQSUCTOR-UXCOVKQZDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01191 "KEGG COMPOUND" is_a: CHEBI:23875 ! dolichol phosphate is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:17299 name: 4-methylene-L-glutamate(2-) alt_id: CHEBI:12026 alt_id: CHEBI:20444 def: "An alpha-amino-acid anion that has formula C6H7NO4." [] synonym: "(2S)-2-amino-4-methylenepentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-amino-4-methylidenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1/fC6H7NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-WWDPVGANDZ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:29988 ! L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:58733 ! 4-methylene-L-glutamate(1-) [Term] id: CHEBI:17300 name: tetrachloroethene alt_id: CHEBI:15216 alt_id: CHEBI:26890 alt_id: CHEBI:290866 alt_id: CHEBI:9471 def: "A chlorocarbon that has formula C2Cl4." [] synonym: "1,1,2,2-tetrachloroethylene" RELATED [UM-BBD:] synonym: "C2Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)=C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "ethylene tetrachloride" RELATED [ChemIDplus:] synonym: "InChI=1/C2Cl4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=CYTYCFOTNPOANT-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "PCE" RELATED [KEGG COMPOUND:] synonym: "PERC" RELATED [NIST Chemistry WebBook:] synonym: "perchloroethylene" RELATED [ChEBI:] synonym: "Perchloroethylene" RELATED [KEGG COMPOUND:] synonym: "PERK" RELATED [ChemIDplus:] synonym: "Tetrachloraethen" RELATED [ChEBI:] synonym: "tetrachlorethylene" RELATED [ChemIDplus:] synonym: "tetrachloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrachloroethene" EXACT [KEGG COMPOUND:] synonym: "tetrachloroethylene" RELATED [ChEBI:] synonym: "tetrachloroethylene" RELATED [ChemIDplus:] xref: Beilstein:1304635 "Beilstein Registry Number" xref: ChemIDplus:127-18-4 "CAS Registry Number" xref: ChemIDplus:1361721 "Beilstein Registry Number" xref: Gmelin:101142 "Gmelin Registry Number" xref: KEGG COMPOUND:127-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C06789 "KEGG COMPOUND" xref: NIST Chemistry WebBook:127-18-4 "CAS Registry Number" xref: UM-BBD:c0004 "UM-BBD compID" is_a: CHEBI:23142 ! chloroethenes is_a: CHEBI:39226 ! chlorocarbon [Term] id: CHEBI:17301 name: glucaric acid alt_id: CHEBI:24258 alt_id: CHEBI:5393 synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucaric acid" EXACT [KEGG COMPOUND:] synonym: "glucosaccharic acid" RELATED [ChemIDplus:] synonym: "tetrahydroxyadipic acid" RELATED [ChemIDplus:] xref: Beilstein:1728123 "Beilstein Registry Number" xref: ChemIDplus:25525-21-7 "CAS Registry Number" xref: KEGG COMPOUND:C00767 "KEGG COMPOUND" is_a: CHEBI:33797 ! glucaric acids relationship: is_conjugate_acid_of CHEBI:35392 ! glucarate(1-) [Term] id: CHEBI:17302 name: pentadecanal alt_id: CHEBI:14746 alt_id: CHEBI:25873 alt_id: CHEBI:7972 def: "A fatty aldehyde that has formula C15H30O." [] synonym: "1-pentadecanal" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(=O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C15H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "n-pentadecanal" RELATED [NIST Chemistry WebBook:] synonym: "pentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentadecanal" EXACT [KEGG COMPOUND:] xref: Beilstein:1706171 "Beilstein Registry Number" xref: ChemIDplus:2765-11-9 "CAS Registry Number" xref: KEGG COMPOUND:2765-11-9 "CAS Registry Number" xref: KEGG COMPOUND:C01948 "KEGG COMPOUND" xref: LIPID MAPS:LMFA06000083 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2765-11-9 "CAS Registry Number" is_a: CHEBI:35746 ! fatty aldehyde [Term] id: CHEBI:17303 name: morphine alt_id: CHEBI:106005 alt_id: CHEBI:123808 alt_id: CHEBI:14622 alt_id: CHEBI:150118 alt_id: CHEBI:159047 alt_id: CHEBI:25419 alt_id: CHEBI:353252 alt_id: CHEBI:416273 alt_id: CHEBI:44202 alt_id: CHEBI:525691 alt_id: CHEBI:529494 alt_id: CHEBI:587754 alt_id: CHEBI:621954 alt_id: CHEBI:644570 alt_id: CHEBI:661581 alt_id: CHEBI:679145 alt_id: CHEBI:7001 def: "A highly potent opiate analgesic psychoactive drug, morphine acts directly on the central nervous system (CNS) to relieve pain. Morphine has a high potential for addiction; tolerance and both physical and psychological dependence develop rapidly." [] synonym: "(-)-morphine" RELATED [ChemIDplus:] synonym: "(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol" RELATED [ChEBI:] synonym: "(5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol" RELATED [NIST Chemistry WebBook:] synonym: "(5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol" RELATED [ChemIDplus:] synonym: "(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL" RELATED [PDBeChem:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQJCRHHNABKAKU-KBQPJGBKBH" RELATED InChIKey [ChEBI:] synonym: "morfina" RELATED [ChEBI:] synonym: "Morphia" RELATED [ChemIDplus:] synonym: "Morphin" RELATED [ChemIDplus:] synonym: "Morphine" EXACT [KEGG COMPOUND:] synonym: "morphinum" RELATED [ChemIDplus:] synonym: "morphium" RELATED [ChemIDplus:] xref: Beilstein:93704 "Beilstein Registry Number" xref: ChemIDplus:57-27-2 "CAS Registry Number" xref: CiteXplore:15019787 "PubMed citation" xref: CiteXplore:17667569 "PubMed citation" xref: DrugBank:DB00295 "DrugBank" xref: KEGG COMPOUND:57-27-2 "CAS Registry Number" xref: KEGG COMPOUND:C01516 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-27-2 "CAS Registry Number" xref: PDB:1Q0Y "PDB" xref: PDBeChem:MOI "PDBeChem" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_parent_hydride CHEBI:35649 ! morphinan relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50136 ! mu-opioid agonist [Term] id: CHEBI:17304 name: piperitenone alt_id: CHEBI:14842 alt_id: CHEBI:181574 alt_id: CHEBI:26152 alt_id: CHEBI:8239 def: "A p-menthadien-3-one that has formula C10H14O." [] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKZQJZIFODOLFR-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "p-mentha-1,4(8)-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperitenone" EXACT [KEGG COMPOUND:] xref: Beilstein:6717316 "Beilstein Registry Number" xref: ChemIDplus:491-09-8 "CAS Registry Number" xref: KEGG COMPOUND:491-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C01951 "KEGG COMPOUND" is_a: CHEBI:26153 ! p-menthadien-3-one [Term] id: CHEBI:17305 name: 2-dehydro-3-deoxy-D-glucaric acid alt_id: CHEBI:1058 alt_id: CHEBI:11549 alt_id: CHEBI:19529 def: "A glucaric acid that has formula C6H8O7." [] synonym: "2-Dehydro-3-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-glucarate" RELATED [ChEBI:] synonym: "3-deoxy-D-erythro-hex-2-ulosaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-PIUVMVGMDY" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03921 "KEGG COMPOUND" is_a: CHEBI:33797 ! glucaric acids relationship: has_functional_parent CHEBI:16002 ! D-glucaric acid [Term] id: CHEBI:17306 name: maltose alt_id: CHEBI:14568 alt_id: CHEBI:25144 alt_id: CHEBI:6668 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [NIST Chemistry WebBook:] synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-malt sugar" RELATED [NIST Chemistry WebBook:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cextromaltose" RELATED [NIST Chemistry WebBook:] synonym: "D-(+)-maltose" RELATED [ChemIDplus:] synonym: "D-maltose" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-PICCSMPSBQ" RELATED InChIKey [ChEBI:] synonym: "Malt sugar" RELATED [KEGG COMPOUND:] synonym: "maltobiose" RELATED [NIST Chemistry WebBook:] synonym: "Maltose" EXACT [KEGG COMPOUND:] synonym: "Malzzucker" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292747 "Beilstein Registry Number" xref: ChemIDplus:69-79-4 "CAS Registry Number" xref: KEGG COMPOUND:69-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C00208 "KEGG COMPOUND" xref: NIST Chemistry WebBook:69-79-4 "CAS Registry Number" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:17307 name: dTDP-6-deoxy-L-talose alt_id: CHEBI:10519 alt_id: CHEBI:14084 alt_id: CHEBI:23548 synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "dTDP-6-deoxy-L-talose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-NEWNHXBKDN" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03187 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35254 ! dTDP-L-talose [Term] id: CHEBI:17308 name: 2-oxohexanoic acid alt_id: CHEBI:1256 def: "A 2-oxo monocarboxylic acid that has formula C6H10O3." [] synonym: "2-keto-n-caproic acid" RELATED [LIPID MAPS:] synonym: "2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XNIHZNNZJHYHLC-FZOZFQFYCL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00902 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060007 "LIPID MAPS instance" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:35177 ! 2-oxohexanoate [Term] id: CHEBI:17309 name: pectin alt_id: CHEBI:14741 alt_id: CHEBI:26180 alt_id: CHEBI:7946 def: "Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxyl groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts." [] synonym: "(C26H36O23)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "pectic substance" RELATED [ChEBI:] synonym: "Pectin" EXACT [KEGG COMPOUND:] synonym: "pectin" EXACT [UniProt:] synonym: "pectina" RELATED [ChEBI:] synonym: "pectinas" RELATED [ChEBI:] synonym: "pectine" RELATED [ChEBI:] synonym: "pectines" RELATED [ChEBI:] synonym: "pectins" RELATED [ChEBI:] synonym: "Pektin" RELATED [ChEBI:] synonym: "Pektine" RELATED [ChEBI:] synonym: "Poly(1,4-alpha-D-galacturonide)" RELATED [KEGG COMPOUND:] xref: ChemIDplus:9000-69-5 "CAS Registry Number" xref: CiteXplore:7960137 "PubMed citation" xref: KEGG COMPOUND:9000-69-5 "CAS Registry Number" xref: KEGG COMPOUND:C00714 "KEGG COMPOUND" is_a: CHEBI:24174 ! galacturonan [Term] id: CHEBI:17310 name: pyridoxal alt_id: CHEBI:14976 alt_id: CHEBI:26423 alt_id: CHEBI:269111 alt_id: CHEBI:45112 alt_id: CHEBI:8667 def: "A vitamin B6 that has formula C8H9NO3." [] synonym: "3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE" RELATED [PDBeChem:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1c(CO)cnc(C)c1O" RELATED SMILES [ChEBI:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RADKZDMFGJYCBB-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Pyridoxal" EXACT [KEGG COMPOUND:] synonym: "pyridoxaldehyde" RELATED [ChemIDplus:] xref: Beilstein:383768 "Beilstein Registry Number" xref: ChemIDplus:66-72-8 "CAS Registry Number" xref: Gmelin:218674 "Gmelin Registry Number" xref: KEGG COMPOUND:66-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C00250 "KEGG COMPOUND" xref: PDBeChem:PXL "PDBeChem" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38187 ! pyridinecarbaldehyde is_a: CHEBI:38196 ! hydroxymethylpyridine [Term] id: CHEBI:17311 name: N(6),N(6),N(6)-trimethyl-L-lysine alt_id: CHEBI:12672 alt_id: CHEBI:21853 alt_id: CHEBI:43974 alt_id: CHEBI:7402 def: "A N(2)-methyl-L-lysine that has formula C9H21N2O2." [] synonym: "(S)-2-amino-6-(trimethylammonio)hexanoic acid" RELATED [ChEBI:] synonym: "(S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium" RELATED [ChemIDplus:] synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "epsilon-N-trimethyl-L-lysine" RELATED [ChemIDplus:] synonym: "epsilon-trimethyl-L-lysine" RELATED [ChemIDplus:] synonym: "epsilon-trimethyllysine" RELATED [ChemIDplus:] synonym: "InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNRLFUSFKVQSK-BYHWLUTBDQ" RELATED InChIKey [ChEBI:] synonym: "N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "N(epsilon)-trimethyllysine" RELATED [ChemIDplus:] synonym: "N-TRIMETHYLLYSINE" RELATED [PDBeChem:] synonym: "N6,N6,N6-Trimethyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "trimethyllysine" RELATED [ChemIDplus:] xref: Beilstein:4133409 "Beilstein Registry Number" xref: ChemIDplus:19253-88-4 "CAS Registry Number" xref: KEGG COMPOUND:C03793 "KEGG COMPOUND" xref: PDBeChem:M3L "PDBeChem" is_a: CHEBI:21756 ! N(2)-methyl-L-lysine [Term] id: CHEBI:17312 name: N(1)-acetylspermine alt_id: CHEBI:12626 alt_id: CHEBI:21799 alt_id: CHEBI:314595 alt_id: CHEBI:7357 def: "An acetylspermine that has formula C12H28N4O." [] synonym: "C12H28N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCNCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUNURVWAJRRUAV-WYUMXYHSCM" RELATED InChIKey [ChEBI:] synonym: "N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-Acetylspermine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:77928-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C02567 "KEGG COMPOUND" is_a: CHEBI:22205 ! acetylspermine [Term] id: CHEBI:17313 name: 7,8-dihydroxycoumarin alt_id: CHEBI:12246 alt_id: CHEBI:20770 alt_id: CHEBI:2252 alt_id: CHEBI:490097 def: "A hydroxycoumarin that has formula C9H6O4." [] synonym: "7,8-Dihydroxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "7,8-dihydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydroxycoumarin" EXACT [KEGG COMPOUND:] synonym: "C9H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Daphnetin" RELATED [KEGG COMPOUND:] synonym: "Daphnetol" RELATED [ChemIDplus:] synonym: "InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATEFPOUAMCWAQS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2ccc(=O)oc2c1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:486-35-1 "CAS Registry Number" xref: KEGG COMPOUND:C03093 "KEGG COMPOUND" is_a: CHEBI:37912 ! hydroxycoumarin [Term] id: CHEBI:17314 name: 13-hydroxydocosanoic acid alt_id: CHEBI:19147 alt_id: CHEBI:750 def: "A 22-carbon hydroxy fatty acid and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications." [] synonym: "13-hydroxydocosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-Hydroxydocosanoic acid" EXACT [KEGG COMPOUND:] synonym: "C22H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "HDA" RELATED [ChEBI:] synonym: "InChI=1/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYCZEMFWXYCUSJ-LQFNOIFHCD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13980-16-0 "CAS Registry Number" xref: CiteXplore:422563 "PubMed citation" xref: CiteXplore:5075510 "PubMed citation" xref: KEGG COMPOUND:C03049 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050210 "LIPID MAPS instance" is_a: CHEBI:24654 ! hydroxy fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid relationship: has_functional_parent CHEBI:28941 ! behenic acid relationship: is_conjugate_acid_of CHEBI:11320 ! 13-hydroxydocosanoate [Term] id: CHEBI:17315 name: D-glucosamine alt_id: CHEBI:12961 synonym: "2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "D-GlcN" RELATED [JCBN:] synonym: "D-glucosamine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:5417 ! glucosamine [Term] id: CHEBI:17316 name: 2-N,6-O-disulfo-D-glucosamine alt_id: CHEBI:12421 alt_id: CHEBI:12628 alt_id: CHEBI:21812 alt_id: CHEBI:7068 alt_id: CHEBI:7361 def: "A N-sulfoglucosamine that has formula C6H13NO11S2." [] synonym: "2-deoxy-2-sulfoamino-D-glucose 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-6-O-sulfo-2-sulfoamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-N-sulfo-6-O-sulfo-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NS(O)(=O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO11S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/t3-,4+,5+,6+/m0/s1/f/h12,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQSMUQUKNCGJCT-SSRTZTJGDJ" RELATED InChIKey [ChEBI:] synonym: "N,6-O-Disulfo-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "N2,6-Disulfo-D-glucosamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03789 "KEGG COMPOUND" is_a: CHEBI:21794 ! N-sulfoglucosamine is_a: CHEBI:37878 ! glucosamine sulfate [Term] id: CHEBI:17317 name: D-sorbose alt_id: CHEBI:21094 alt_id: CHEBI:4248 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Sor" RELATED [JCBN:] synonym: "D-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Sorbose" EXACT [KEGG COMPOUND:] synonym: "D-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylo-Hexulose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:3615-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C00764 "KEGG COMPOUND" is_a: CHEBI:27922 ! sorbose relationship: is_enantiomer_of CHEBI:17266 ! L-sorbose [Term] id: CHEBI:17318 name: N-(3,4-dichlorophenyl)malonamate alt_id: CHEBI:12429 alt_id: CHEBI:7086 synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "C9H6Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1/fC9H6Cl2NO3/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEFJREKVJYACNK-JKJIHXQTCD" RELATED InChIKey [ChEBI:] synonym: "N-(3,4-Dichlorophenyl)-malonamate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04205 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49102 ! malonamate relationship: is_conjugate_base_of CHEBI:49101 ! N-(3,4-dichlorophenyl)malonamic acid [Term] id: CHEBI:17319 name: 5'-deoxyadenosine alt_id: CHEBI:12061 alt_id: CHEBI:1960 alt_id: CHEBI:20493 alt_id: CHEBI:40099 alt_id: CHEBI:423715 def: "A 5'-deoxyribonucleoside compound having adenosine as the nucleobase." [] synonym: "5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-DEOXYADENOSINE" EXACT [PDBeChem:] synonym: "5'-Deoxyadenosine" EXACT [KEGG COMPOUND:] synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XGYIMTFOTBMPFP-ONGDMJDYDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4754-39-6 "CAS Registry Number" xref: KEGG COMPOUND:C05198 "KEGG COMPOUND" xref: PDBeChem:5AD "PDBeChem" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:36988 ! 5'-deoxyribonucleoside [Term] id: CHEBI:17320 name: 23,24-dihydrocucurbitacin alt_id: CHEBI:11662 alt_id: CHEBI:1302 alt_id: CHEBI:19805 is_a: CHEBI:23409 ! cucurbitacins [Term] id: CHEBI:17321 name: 5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:12076 alt_id: CHEBI:1992 def: "A tetrahydromethanopterin that has formula C30H45N6O16P." [] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol" RELATED [IUBMB:] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8-Tetrahydromethanopterin" EXACT [KEGG COMPOUND:] synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "C30H45N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "H4MPT" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1/f/h33,36,39,45,47H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SCBIBGUJSMHIAI-HVAUPKDVDF" RELATED InChIKey [ChEBI:] synonym: "Pentitol, 1-(4-((1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl)amino)phenyl)-1-deoxy-5-O-(5-O-((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)-" RELATED [ChemIDplus:] synonym: "tetrahydromethanopterin" RELATED [IUBMB:] xref: ChemIDplus:92481-94-2 "CAS Registry Number" xref: KEGG COMPOUND:92481-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C01217 "KEGG COMPOUND" is_a: CHEBI:26914 ! tetrahydromethanopterin [Term] id: CHEBI:17322 name: chloric acid alt_id: CHEBI:23113 alt_id: CHEBI:3607 def: "A chlorine oxoacid that has formula ClHO3." [] synonym: "[ClO2(OH)]" RELATED [IUPAC:] synonym: "[H]OCl(=O)=O" RELATED SMILES [ChEBI:] synonym: "chloric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloric acid" EXACT [KEGG COMPOUND:] synonym: "Chlorsaeure" RELATED [ChEBI:] synonym: "ClHO3" RELATED FORMULA [ChEBI:] synonym: "HClO3" RELATED [IUPAC:] synonym: "HClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxidodioxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClHO3/c2-1(3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=XTEGARKTQYYJKE-QEZKKOIZCY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7790-93-4 "CAS Registry Number" xref: Gmelin:1492 "Gmelin Registry Number" xref: KEGG COMPOUND:7790-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C01485 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7790-93-4 "CAS Registry Number" is_a: CHEBI:33426 ! chlorine oxoacid relationship: is_conjugate_acid_of CHEBI:49709 ! chlorate [Term] id: CHEBI:17323 name: trans-pinosylvin alt_id: CHEBI:26140 alt_id: CHEBI:264271 def: "A pinosylvin that has formula C14H12O2." [] synonym: "(E)-3,5-stilbenediol" RELATED [ChemIDplus:] synonym: "(E)-5-(2-phenylethenyl)-1,3-benzenediol" RELATED [ChemIDplus:] synonym: "5-[(1E)-2-phenylethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(E)-2-phenylvinyl]benzene-1,3-diol" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=YCVPRTHEGLPYPB-VOTSOKGWBH" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)cc(c1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "pinosylvine" RELATED [ChemIDplus:] synonym: "trans-3,5-dihydroxystilbene" RELATED [ChemIDplus:] xref: ChemIDplus:1870942 "Beilstein Registry Number" xref: ChemIDplus:22139-77-1 "CAS Registry Number" is_a: CHEBI:36011 ! pinosylvin relationship: has_parent_hydride CHEBI:36007 ! trans-stilbene [Term] id: CHEBI:17325 name: 3-hydroxy-3-methylglutarate(2-) alt_id: CHEBI:11813 alt_id: CHEBI:20042 synonym: "3-hydroxy-3-methylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/fC6H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPOAOTPXWNWTSH-QHAWPZRYCR" RELATED InChIKey [ChEBI:] xref: ChEBI:C03761 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30921 ! glutarate(2-) relationship: is_conjugate_base_of CHEBI:30920 ! 3-hydroxy-3-methylglutarate(1-) [Term] id: CHEBI:17326 name: nucleoside triphosphate alt_id: CHEBI:13411 alt_id: CHEBI:14677 alt_id: CHEBI:25610 alt_id: CHEBI:7442 alt_id: CHEBI:7655 synonym: "C5H12O13P3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "NTP" RELATED [UniProt:] synonym: "NTP" RELATED [KEGG COMPOUND:] synonym: "Nucleoside triphosphate" EXACT [KEGG COMPOUND:] synonym: "nucleoside triphosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C00201 "KEGG COMPOUND" is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:17327 name: phytol alt_id: CHEBI:14836 alt_id: CHEBI:26121 alt_id: CHEBI:8193 def: "A hexadecen-1-ols that has formula C20H40O." [] synonym: "(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol" RELATED [ChEBI:] synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOTWFXYSPFMFNR-PYDDKJGSBV" RELATED InChIKey [ChEBI:] synonym: "Phytol" EXACT [KEGG COMPOUND:] synonym: "trans-Phytol" RELATED [ChemIDplus:] xref: KEGG COMPOUND:150-86-7 "CAS Registry Number" xref: KEGG COMPOUND:7541-49-3 "CAS Registry Number" xref: KEGG COMPOUND:C01389 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104010002 "LIPID MAPS instance" is_a: CHEBI:24546 ! hexadecen-1-ols [Term] id: CHEBI:17328 name: N(6)-[(indol-3-yl)acetyl]-L-lysine alt_id: CHEBI:12662 alt_id: CHEBI:21873 alt_id: CHEBI:7419 def: "A L-lysine derivative that has formula C16H21N3O3." [] synonym: "(2S)-2-amino-6-(1H-indol-3-ylacetamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1/f/h18,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=FKIGOUKDKBOZID-PDYKFOCZDV" RELATED InChIKey [ChEBI:] synonym: "N(6)-(1H-indol-3-ylacetyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-[(Indole-3-yl)acetyl]-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6153789 "Beilstein Registry Number" xref: KEGG COMPOUND:C04211 "KEGG COMPOUND" is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:17329 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13483 alt_id: CHEBI:22129 alt_id: CHEBI:9836 def: "A UDP-glycopeptide that has formula C43H70N10O27P2." [] synonym: "C43H70N10O27P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1/f/h45-52,57,68,71,73H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOIHXKOMJNILFH-ZPUFCKJIDF" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04894 "KEGG COMPOUND" is_a: CHEBI:35257 ! UDP-glycopeptide [Term] id: CHEBI:17330 name: carboxyacetyl-[acyl-carrier protein] alt_id: CHEBI:14566 alt_id: CHEBI:6662 synonym: "C3H3O3SR" RELATED FORMULA [ChEBI:] synonym: "Malonyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01209 "KEGG COMPOUND" is_a: CHEBI:16018 ! acyl-[acyl-carrier protein] relationship: has_part CHEBI:50650 ! carboxyacetyl group [Term] id: CHEBI:17331 name: N-benzoylanthranilate alt_id: CHEBI:12491 alt_id: CHEBI:21682 alt_id: CHEBI:7252 synonym: "2-(benzoylamino)benzoate" RELATED [IUPAC:] synonym: "2-benzamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccccc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C14H10NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1/fC14H10NO3/h15H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXVLIIDDWFGYCV-ZNNBRAPFCR" RELATED InChIKey [ChEBI:] synonym: "N-Benzoylanthranilate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:579-93-1 "CAS Registry Number" xref: KEGG COMPOUND:C03141 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:50037 ! N-benzoylanthranilic acid [Term] id: CHEBI:17332 name: planteose alt_id: CHEBI:12240 alt_id: CHEBI:20759 alt_id: CHEBI:2240 def: "A trisaccharide that has formula C18H32O16." [] synonym: "6F-alpha-D-Galactosylsucrose" RELATED [KEGG COMPOUND:] synonym: "6F-alpha-D-galactosylsucrose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIBVDXPSJBYJFT-ZQSKZDJDBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Planteose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:470-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C03848 "KEGG COMPOUND" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:17333 name: chorismic acid alt_id: CHEBI:23227 alt_id: CHEBI:3677 def: "A 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid that has formula C10H10O6." [] synonym: "(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4R)-3-[(1-carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" RELATED [IUPAC:] synonym: "(3R-trans)-3-((1-carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chorismic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFXTQVDAKGDEY-PTXJJXIZDA" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2217365 "Beilstein Registry Number" xref: Beilstein:5038108 "Beilstein Registry Number" xref: ChemIDplus:617-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C00251 "KEGG COMPOUND" is_a: CHEBI:36166 ! 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid relationship: is_conjugate_acid_of CHEBI:29748 ! chorismate(2-) [Term] id: CHEBI:17334 name: penicillin alt_id: CHEBI:14742 alt_id: CHEBI:25869 alt_id: CHEBI:7961 def: "Any member of the group of substituted penams containing two methyl substituents at position 2, a carboxylate substituent at position 3 and a carboxamido group at position 6." [] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H11N2O4SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "penicillin" EXACT [UniProt:] synonym: "Penicillin" EXACT [KEGG COMPOUND:] synonym: "penicillins" RELATED [ChEBI:] synonym: "penicillins" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:1502708 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:7798534 "PubMed citation" xref: KEGG COMPOUND:C00395 "KEGG COMPOUND" is_a: CHEBI:25865 ! penicillanic acids relationship: has_functional_parent CHEBI:16705 ! 6-aminopenicillanic acid [Term] id: CHEBI:17335 name: 4-O-beta-D-glucosyl-4-coumaric acid alt_id: CHEBI:11950 alt_id: CHEBI:1919 alt_id: CHEBI:20300 def: "A glucosyl hydroxycinnamic acid that has formula C15H18O8." [] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-[4-(2-carboxyvinyl)phenyl]-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C15H18O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-SJMWKYRODY" RELATED InChIKey [ChEBI:] xref: Beilstein:6528358 "Beilstein Registry Number" xref: KEGG COMPOUND:C04415 "KEGG COMPOUND" is_a: CHEBI:24282 ! glucosyl hydroxycinnamic acid relationship: has_functional_parent CHEBI:36090 ! 4-coumaric acid relationship: is_conjugate_acid_of CHEBI:47893 ! 4-O-beta-D-glucosyl-4-coumarate [Term] id: CHEBI:17336 name: all-trans-retinol alt_id: CHEBI:12783 alt_id: CHEBI:204574 alt_id: CHEBI:22349 alt_id: CHEBI:8816 def: "A retinol that has formula C20H30O." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC:] synonym: "all-trans-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Retinol" EXACT [KEGG COMPOUND:] synonym: "all-trans-retinyl alcohol" RELATED [ChemIDplus:] synonym: "all-trans-vitamin A alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Alphalin" RELATED [ChemIDplus:] synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/CO" RELATED SMILES [ChEBI:] synonym: "Chocola A" RELATED [ChemIDplus:] synonym: "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPBW" RELATED InChIKey [ChEBI:] synonym: "Retinol" RELATED [KEGG COMPOUND:] synonym: "Vitamin A" RELATED [KEGG COMPOUND:] synonym: "Vitamin A1" RELATED [KEGG COMPOUND:] xref: Beilstein:403040 "Beilstein Registry Number" xref: ChemIDplus:68-26-8 "CAS Registry Number" xref: Gmelin:247497 "Gmelin Registry Number" xref: KEGG COMPOUND:11103-57-4 "CAS Registry Number" xref: KEGG COMPOUND:68-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C00473 "KEGG COMPOUND" xref: KEGG DRUG:D00069 "KEGG DRUG" xref: LIPID MAPS:LMPR01090000 "LIPID MAPS instance" xref: LIPID MAPS:LMPR01090001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:68-26-8 "CAS Registry Number" is_a: CHEBI:50211 ! retinol [Term] id: CHEBI:17337 name: 2-chloro-5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:1039 alt_id: CHEBI:11539 alt_id: CHEBI:19499 def: "A 5-oxo-2-furylacetic acid that has formula C6H5ClO4." [] synonym: "(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "2-chloro-5-oxo-2,5-dihydro-2-furylacetic acid" EXACT [UniProt:] synonym: "2-chloro-5-oxo-2,5-dihydrofuran-2-acetate" RELATED [ChEBI:] synonym: "2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "5-chloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "5-Chloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WGZZDRVKIXVYEI-FZOZFQFYCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1(Cl)OC(=O)C=C1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04522 "KEGG COMPOUND" is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:17338 name: CDP-3,6-dideoxy-D-glucose alt_id: CHEBI:13259 alt_id: CHEBI:20860 alt_id: CHEBI:3261 synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "CDP-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "CDPparatose" RELATED [KEGG COMPOUND:] synonym: "cytidine 5'-[3-(3,6-dideoxy-beta-D-ribo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1/f/h24,26H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JHEDABDMLBOYRG-HZAGJOJVDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03598 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 ! CDP-D-glucose [Term] id: CHEBI:17339 name: N(5)-acyl-L-ornithine alt_id: CHEBI:12649 alt_id: CHEBI:21843 alt_id: CHEBI:7393 def: "An L-ornithine compound having an acyl substituent at the N(5)-position." [] synonym: "N5-Acyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02858 "KEGG COMPOUND" is_a: CHEBI:21368 ! L-ornithines [Term] id: CHEBI:17340 name: cetraxate alt_id: CHEBI:13957 alt_id: CHEBI:23082 alt_id: CHEBI:3563 def: "A member of the cetraxates that has formula C17H23NO4." [] synonym: "3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" RELATED [IUPAC:] synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cetraxate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHRSHSOEWXUORL-ZPXXOTQDDX" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate" RELATED [ChemIDplus:] synonym: "trans-4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acid" RELATED [ChemIDplus:] xref: ChemIDplus:2820321 "Beilstein Registry Number" xref: ChemIDplus:34675-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C01564 "KEGG COMPOUND" is_a: CHEBI:23084 ! cetraxates [Term] id: CHEBI:17341 name: procollagen trans-4-hydroxy-L-proline alt_id: CHEBI:14892 alt_id: CHEBI:8445 is_a: CHEBI:51808 ! procollagen amino-acid residue [Term] id: CHEBI:17342 name: L-2-aminohexano-6-lactam alt_id: CHEBI:13054 alt_id: CHEBI:13136 alt_id: CHEBI:154154 alt_id: CHEBI:21202 alt_id: CHEBI:21352 alt_id: CHEBI:6160 alt_id: CHEBI:6265 def: "A 2-aminohexano-6-lactam that has formula C6H12N2O." [] synonym: "(3S)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-ZEYBBFMUDE" RELATED InChIKey [ChEBI:] synonym: "L-2-Amino-hexano-6-lactam" RELATED [KEGG COMPOUND:] synonym: "L-alpha-amino-epsilon-caprolactam" RELATED [ChEBI:] synonym: "L-Lysine 1,6-lactam" RELATED [KEGG COMPOUND:] synonym: "N[C@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:80946 "Beilstein Registry Number" xref: KEGG COMPOUND:C02837 "KEGG COMPOUND" is_a: CHEBI:19471 ! 2-aminohexano-6-lactam is_a: CHEBI:25095 ! L-lysine derivative relationship: is_enantiomer_of CHEBI:29090 ! D-2-aminohexano-6-lactam [Term] id: CHEBI:17343 name: cis-3,4-leucopelargonidin alt_id: CHEBI:10470 alt_id: CHEBI:12795 alt_id: CHEBI:23287 def: "A flavanol that has formula C15H14O6." [] synonym: "(2R,3S,4S)-2-(4-hydroxyphenyl)chromane-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-3,4-leucopelargonidin" EXACT [ChEBI:] synonym: "cis-3,4-Leucopelargonidin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVMLWOLZHGCQX-SOUVJXGZBP" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03648 "KEGG COMPOUND" is_a: CHEBI:24036 ! flavanol [Term] id: CHEBI:17344 name: 2-carboxy-cis,cis-muconic acid alt_id: CHEBI:1036 alt_id: CHEBI:11535 alt_id: CHEBI:19496 def: "A tricarboxylic acid that has formula C7H6O6." [] synonym: "(3Z)-buta-1,3-diene-1,1,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "2-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLUDRBHRUDRZJZ-FWIFJISJDF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C=C(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03666 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:17345 name: GMP alt_id: CHEBI:13341 alt_id: CHEBI:14381 alt_id: CHEBI:24449 alt_id: CHEBI:24450 alt_id: CHEBI:40119 alt_id: CHEBI:42647 alt_id: CHEBI:47450 alt_id: CHEBI:5228 def: "A guanosine 5'-phosphate that has formula C10H14N5O8P." [] synonym: "5'-GMP" RELATED [ChemIDplus:] synonym: "5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-guanylic acid" RELATED [PDBeChem:] synonym: "C10H14N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "GMP" EXACT [KEGG COMPOUND:] synonym: "Guanosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Guanylic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19-20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RQFCJASXJCIDSX-RRSMAADQDM" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:85-32-5 "CAS Registry Number" xref: KEGG COMPOUND:85-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C00144 "KEGG COMPOUND" xref: PDBeChem:5GPrF10 "PDBeChem" xref: PDBeChem:GrF10 "PDBeChem" is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate is_a: CHEBI:37121 ! guanosine 5'-phosphate [Term] id: CHEBI:17346 name: 4-chlorophenylacetonitrile alt_id: CHEBI:11977 alt_id: CHEBI:1810 alt_id: CHEBI:20344 def: "An organochlorine compound that has formula C8H6ClN." [] synonym: "(4-chlorophenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-chlorophenyl)acetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-chlorobenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "4-Chlorobenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "4-Chlorophenylacetonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H6ClN" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(CC#N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVYMIRMKXZAHRV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "p-chlorobenzyl cyanide" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:140-53-4 "CAS Registry Number" xref: ChemIDplus:971171 "Beilstein Registry Number" xref: Gmelin:1125640 "Gmelin Registry Number" xref: KEGG COMPOUND:140-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C03679 "KEGG COMPOUND" xref: NIST Chemistry WebBook:140-53-4 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:38472 ! acetonitrile [Term] id: CHEBI:17347 name: testosterone alt_id: CHEBI:101335 alt_id: CHEBI:127377 alt_id: CHEBI:141173 alt_id: CHEBI:15214 alt_id: CHEBI:205160 alt_id: CHEBI:206185 alt_id: CHEBI:26883 alt_id: CHEBI:45798 alt_id: CHEBI:9461 def: "An androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5." [] synonym: "(8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one" RELATED [PDBeChem:] synonym: "17beta-Hydroxy-4-androsten-3-one" RELATED [KEGG COMPOUND:] synonym: "17beta-hydroxy-4-androsten-3-one" RELATED [ChEBI:] synonym: "17beta-hydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-androsten-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "Androderm" RELATED [ChemIDplus:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCBC" RELATED InChIKey [ChEBI:] synonym: "Testosteron" RELATED [ChemIDplus:] synonym: "testosterona" RELATED INN [ChemIDplus:] synonym: "testosterone" RELATED INN [ChemIDplus:] synonym: "Testosterone" EXACT [KEGG COMPOUND:] synonym: "TESTOSTERONE" EXACT [PDBeChem:] synonym: "testosteronum" RELATED INN [ChemIDplus:] xref: Beilstein:1915399 "Beilstein Registry Number" xref: Beilstein:3653705 "Beilstein Registry Number" xref: ChemIDplus:58-22-0 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: DrugBank:DB00624 "DrugBank" xref: Gmelin:538843 "Gmelin Registry Number" xref: KEGG COMPOUND:58-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C00535 "KEGG COMPOUND" xref: KEGG DRUG:D00075 "KEGG DRUG" xref: LIPID MAPS:LMST02020002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:58-22-0 "CAS Registry Number" xref: PDBeChem:TES "PDBeChem" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50113 ! androgen is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:17348 name: D-aldohexose 6-phosphate alt_id: CHEBI:12991 def: "Any D-aldose having a six-carbon chain with a phosphate group at C-6." [] synonym: "6-O-phosphono-D-glycero-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-glycero-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-hexose 6-phosphate" RELATED [UniProt:] is_a: CHEBI:2559 ! aldohexose 6-phosphate is_a: CHEBI:4195 ! D-hexose 6-phosphate [Term] id: CHEBI:17349 name: 5-methyl-5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:12143 alt_id: CHEBI:20603 alt_id: CHEBI:2092 def: "A tetrahydromethanopterin that has formula C31H47N6O16P." [] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyl-5,6,7,8-tetrahydro-methanopterin" RELATED [ChemIDplus:] synonym: "[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C" RELATED SMILES [ChEBI:] synonym: "C31H47N6O16P" RELATED FORMULA [ChEBI:] synonym: "CH3-H4MPT" RELATED [ChemIDplus:] synonym: "InChI=1/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1/f/h34,36,40,46,48H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWBKYDXMQNCIAW-COXGASIODT" RELATED InChIKey [ChEBI:] synonym: "N(5)-Methyltetrahydromethanopterin" RELATED [ChemIDplus:] is_a: CHEBI:26914 ! tetrahydromethanopterin [Term] id: CHEBI:17350 name: procollagen trans-3-hydroxy-L-proline alt_id: CHEBI:14891 alt_id: CHEBI:8444 is_a: CHEBI:51808 ! procollagen amino-acid residue [Term] id: CHEBI:17351 name: linoleic acid alt_id: CHEBI:104398 alt_id: CHEBI:25047 alt_id: CHEBI:42395 alt_id: CHEBI:6479 def: "An 18-carbon, omega-6 fatty acid containing two cis double bonds; one of two essential fatty acids required by most animals for optimal health." [] synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,12Z)-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z,Z)-9,12-octadecadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "9-cis,12-cis-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "9Z,12Z-octadecadienoic acid" RELATED [LIPID MAPS:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis,cis-linoleic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(9,12)-octadecadienoic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=OYHQOLUKZRVURQ-BRJHQSCADI" RELATED InChIKey [ChEBI:] synonym: "LA" RELATED [ChEBI:] synonym: "Linoleic acid" EXACT [KEGG COMPOUND:] synonym: "LINOLEIC ACID" EXACT [PDBeChem:] xref: Beilstein:1727101 "Beilstein Registry Number" xref: ChemIDplus:60-33-3 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:6205897 "PubMed citation" xref: Gmelin:57557 "Gmelin Registry Number" xref: KEGG COMPOUND:60-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C01595 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030120 "LIPID MAPS instance" xref: NIST Chemistry WebBook:60-33-3 "CAS Registry Number" xref: PDBeChem:EIC "PDBeChem" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25627 ! octadecadienoic acid is_a: CHEBI:26208 ! polyunsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:30245 ! linoleate [Term] id: CHEBI:17352 name: (R)-mandelamide alt_id: CHEBI:11003 alt_id: CHEBI:18687 alt_id: CHEBI:343 def: "A monocarboxylic acid amide that has formula C8H9NO2." [] synonym: "(2R)-2-hydroxy-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mandelamide" EXACT [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAGPZHKLEZXLNU-DHRWNEMEDA" RELATED InChIKey [ChEBI:] synonym: "NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C07301 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:17354 name: 16beta-hydroxy steroid alt_id: CHEBI:11334 alt_id: CHEBI:19166 alt_id: CHEBI:779 synonym: "16beta-hydroxy steroids" RELATED [ChEBI:] synonym: "16beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "16beta-hydroxysteroid" RELATED [UniProt:] xref: KEGG COMPOUND:C03050 "KEGG COMPOUND" is_a: CHEBI:36840 ! 16-hydroxy steroid [Term] id: CHEBI:17355 name: (S)-2-acetamido-6-oxopimelic acid alt_id: CHEBI:13046 alt_id: CHEBI:21194 alt_id: CHEBI:6155 alt_id: CHEBI:7148 def: "A N-acylamino acid that has formula C9H13NO6." [] synonym: "(2S)-2-acetamido-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1/f/h10,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=RVHKMLVNOXVQRH-UGJBYWLCDV" RELATED InChIKey [ChEBI:] synonym: "L-2-Acetamido-6-oxoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "L-2-Acetamido-6-oxopimelate" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-L-2-amino-6-oxopimelate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05539 "KEGG COMPOUND" is_a: CHEBI:36145 ! oxo dicarboxylic acid is_a: CHEBI:51569 ! N-acylamino acid relationship: has_functional_parent CHEBI:28245 ! (S)-2-amino-6-oxopimelic acid [Term] id: CHEBI:17356 name: 2-acetamidofluorene alt_id: CHEBI:11494 alt_id: CHEBI:19431 alt_id: CHEBI:234083 alt_id: CHEBI:40645 alt_id: CHEBI:981 def: "A member of the 2-acetamidofluorenes that has formula C15H13NO." [] synonym: "2-AAF" RELATED [NIST Chemistry WebBook:] synonym: "2-Acetamidofluorene" EXACT [KEGG COMPOUND:] synonym: "2-FAA" RELATED [NIST Chemistry WebBook:] synonym: "C15H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZIHNRWJTSTCEX-WYUMXYHSCF" RELATED InChIKey [ChEBI:] synonym: "N-(9H-fluoren-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-2-Fluorenylacetamide" RELATED [KEGG COMPOUND:] synonym: "N-fluoren-2-ylacetamide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2807677 "Beilstein Registry Number" xref: ChemIDplus:53-96-3 "CAS Registry Number" xref: KEGG COMPOUND:53-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C02778 "KEGG COMPOUND" xref: NIST Chemistry WebBook:53-96-3 "CAS Registry Number" is_a: CHEBI:19432 ! 2-acetamidofluorenes relationship: has_parent_hydride CHEBI:28266 ! fluorene [Term] id: CHEBI:17357 name: L-rhamnonic acid alt_id: CHEBI:13158 alt_id: CHEBI:21375 alt_id: CHEBI:6290 def: "A rhamnonic acid that has formula C6H12O6." [] synonym: "6-deoxy-L-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-JTFLNWQZDK" RELATED InChIKey [ChEBI:] synonym: "L-Rhamnonate" RELATED [KEGG COMPOUND:] synonym: "L-rhamnonic acid" EXACT [UniProt:] xref: Beilstein:1724577 "Beilstein Registry Number" xref: KEGG COMPOUND:6422-34-0 "CAS Registry Number" xref: KEGG COMPOUND:C01934 "KEGG COMPOUND" is_a: CHEBI:21376 ! rhamnonic acid [Term] id: CHEBI:17358 name: N(4)-phosphoagmatine alt_id: CHEBI:12642 alt_id: CHEBI:21840 alt_id: CHEBI:7387 def: "A phosphoramide that has formula C5H15N4O3P." [] synonym: "[4-(carbamimidamido)butyl]phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H15N4O3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/f/h6,8-11H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYYDRBKHPQBWOH-DRMUYFMZCA" RELATED InChIKey [ChEBI:] synonym: "N4-Phosphoagmatine" RELATED [KEGG COMPOUND:] synonym: "NC(=N)NCCCCNP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02726 "KEGG COMPOUND" is_a: CHEBI:17102 ! phosphoramide relationship: has_functional_parent CHEBI:17431 ! agmatine [Term] id: CHEBI:17359 name: sulfite alt_id: CHEBI:15139 alt_id: CHEBI:45548 def: "Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite." [] synonym: "[O-]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "[SO3](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2/fO3S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LSNNMFCWUKXFEE-VILATOQLCT" RELATED InChIKey [ChEBI:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "SO3(2-)" RELATED [IUPAC:] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFITE ION" RELATED [PDBeChem:] synonym: "sulphite" RELATED [ChEBI:] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14265-45-3 "CAS Registry Number" xref: Gmelin:1449 "Gmelin Registry Number" xref: PDBeChem:SO3 "PDBeChem" is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:17137 ! hydrogensulfite [Term] id: CHEBI:17360 name: D-altronate alt_id: CHEBI:12908 alt_id: CHEBI:20904 alt_id: CHEBI:4095 alt_id: CHEBI:58707 def: "Conjugate base of D-altronic acid." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "D-altronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altronate" EXACT [UniProt:] synonym: "D-Altronate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1/fC6H11O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-ZVPUNIRMDF" RELATED InChIKey [ChEBI:] xref: Beilstein:3906526 "Beilstein Registry Number" xref: KEGG COMPOUND:C00817 "KEGG COMPOUND" is_a: CHEBI:33530 ! altronate relationship: is_conjugate_base_of CHEBI:46644 ! D-altronic acid [Term] id: CHEBI:17361 name: CMP alt_id: CHEBI:13274 alt_id: CHEBI:217467 alt_id: CHEBI:23520 alt_id: CHEBI:3275 alt_id: CHEBI:48799 def: "A cytidine 5'-phosphate that has formula C9H14N3O8P." [] synonym: "5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CMP" EXACT [KEGG COMPOUND:] synonym: "cytidine 5'-monophosphate" RELATED [ChEBI:] synonym: "Cytidine-5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "cytidylate" RELATED [ChEBI:] synonym: "Cytidylic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IERHLVCPSMICTF-KWRCWRNTDD" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:84-52-6 "CAS Registry Number" xref: KEGG COMPOUND:C00055 "KEGG COMPOUND" is_a: CHEBI:23521 ! cytidine 5'-phosphate is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:17362 name: quinoline alt_id: CHEBI:115233 alt_id: CHEBI:15007 alt_id: CHEBI:8727 def: "The simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring." [] synonym: "benzo[b]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chinolin" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMWDFEZZVXVKRB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinoline" EXACT [KEGG COMPOUND:] xref: Beilstein:107477 "Beilstein Registry Number" xref: ChemIDplus:91-22-5 "CAS Registry Number" xref: Gmelin:27201 "Gmelin Registry Number" xref: KEGG COMPOUND:91-22-5 "CAS Registry Number" xref: KEGG COMPOUND:C06413 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-22-5 "CAS Registry Number" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:17363 name: D-ribulose 5-phosphate alt_id: CHEBI:13018 alt_id: CHEBI:21088 alt_id: CHEBI:40192 alt_id: CHEBI:4243 def: "A ribulose 5-phosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-erythro-pentos-2-ulose 5-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "D-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-UHIXSNCODF" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C00199 "KEGG COMPOUND" is_a: CHEBI:37455 ! ribulose 5-phosphate relationship: has_functional_parent CHEBI:17173 ! D-ribulose relationship: is_conjugate_acid_of CHEBI:58121 ! D-ribulose 5-phosphate(2-) [Term] id: CHEBI:17364 name: D-aspartic acid alt_id: CHEBI:138933 alt_id: CHEBI:20920 alt_id: CHEBI:4108 def: "An aspartic acid that has formula C4H7NO4." [] synonym: "(2R)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-aminobutanedioic acid" RELATED [ChEBI:] synonym: "(R)-2-aminosuccinic acid" RELATED [ChEBI:] synonym: "aspartic acid D-form" RELATED [ChemIDplus:] synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Asparaginsaeure" RELATED [ChEBI:] synonym: "D-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Aspartic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-UNARHQRYDP" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723529 "Beilstein Registry Number" xref: ChemIDplus:1783-96-6 "CAS Registry Number" xref: Gmelin:602084 "Gmelin Registry Number" xref: KEGG COMPOUND:1783-96-6 "CAS Registry Number" xref: KEGG COMPOUND:C00402 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1783-96-6 "CAS Registry Number" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:22660 ! aspartic acid relationship: is_conjugate_acid_of CHEBI:29990 ! D-aspartate(1-) relationship: is_enantiomer_of CHEBI:17053 ! L-aspartic acid [Term] id: CHEBI:17365 name: 2,4-dichloro-cis,cis-muconic acid alt_id: CHEBI:19346 alt_id: CHEBI:906 def: "A 2,4-dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "2,4-Dichloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-AZSNXXFXDL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C(Cl)/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2091815 "Beilstein Registry Number" xref: ChemIDplus:22752-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C03918 "KEGG COMPOUND" is_a: CHEBI:38409 ! 2,4-dichloromuconic acid relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid relationship: is_conjugate_acid_of CHEBI:11438 ! 2,4-dichloro-cis,cis-muconate(2-) [Term] id: CHEBI:17367 name: 2-hydroxy-6-oxonona-2,4-dienedioic acid alt_id: CHEBI:1140 alt_id: CHEBI:11589 alt_id: CHEBI:19621 def: "A nonadienedioic acid that has formula C9H10O6." [] synonym: "2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-6-oxonona-2,4-diene-1,9-dioic acid" RELATED [UniProt:] synonym: "2-hydroxy-6-oxonona-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RFENOVFRMPRRJI-ROUYVKNBCD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04479 "KEGG COMPOUND" is_a: CHEBI:25576 ! nonadienedioic acid relationship: is_conjugate_acid_of CHEBI:19615 ! 2-hydroxy-6-oxonona-2,4-dienedioate [Term] id: CHEBI:17368 name: hypoxanthine alt_id: CHEBI:14431 alt_id: CHEBI:24762 alt_id: CHEBI:43237 alt_id: CHEBI:5841 def: "An oxopurine that has formula C5H4N4O." [] synonym: "1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6(1H)-purinone" RELATED [NIST Chemistry WebBook:] synonym: "6-oxopurine" RELATED [NIST Chemistry WebBook:] synonym: "9H-purin-6(1H)-one" RELATED [NIST Chemistry WebBook:] synonym: "C5H4N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hyp" RELATED [CBN:] synonym: "HYPOXANTHINE" EXACT [PDBeChem:] synonym: "Hypoxanthine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FDGQSTZJBFJUBT-LVDZCPQACC" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]cnc2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "purin-6(1H)-one" RELATED [NIST Chemistry WebBook:] synonym: "Purine-6-ol" RELATED [KEGG COMPOUND:] xref: Beilstein:5811 "Beilstein Registry Number" xref: ChemIDplus:68-94-0 "CAS Registry Number" xref: Gmelin:464558 "Gmelin Registry Number" xref: KEGG COMPOUND:68-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C00262 "KEGG COMPOUND" xref: NIST Chemistry WebBook:68-94-0 "CAS Registry Number" xref: PDBeChem:HPA "PDBeChem" is_a: CHEBI:25810 ! oxopurine [Term] id: CHEBI:17369 name: D-mannose 6-phosphate alt_id: CHEBI:13000 alt_id: CHEBI:4211 synonym: "6-O-phosphono-D-mannose" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "Mannose 6-phosphate" RELATED [ChemIDplus:] xref: ChemIDplus:3672-15-9 "CAS Registry Number" xref: KEGG COMPOUND:C00275 "KEGG COMPOUND" is_a: CHEBI:21060 ! mannose phosphate relationship: has_functional_parent CHEBI:16024 ! D-mannose [Term] id: CHEBI:17371 name: macrocin alt_id: CHEBI:14551 alt_id: CHEBI:164242 alt_id: CHEBI:25104 alt_id: CHEBI:6626 def: "A leucomycin that has formula C45H75NO17." [] synonym: "3(sup C)-O-Demethyltylosin" RELATED [ChemIDplus:] synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H75NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFUYRGNJTFAODM-HQCAVAADBQ" RELATED InChIKey [ChEBI:] synonym: "Macrocin" EXACT [KEGG COMPOUND:] synonym: "Tylosin C" RELATED [ChemIDplus:] xref: ChemIDplus:11049-15-3 "CAS Registry Number" xref: ChemIDplus:6468979 "Beilstein Registry Number" xref: KEGG COMPOUND:11049-15-3 "CAS Registry Number" xref: KEGG COMPOUND:C00744 "KEGG COMPOUND" is_a: CHEBI:25022 ! leucomycin [Term] id: CHEBI:17372 name: 1,2-dihydrovomilenine alt_id: CHEBI:11155 alt_id: CHEBI:503 synonym: "1,2-Dihydrovomilenine" EXACT [KEGG COMPOUND:] synonym: "2-beta-(R)-1,2-Dihydrovomilenine" RELATED [KEGG COMPOUND:] synonym: "21alpha-hydroxy-22-norajmal-19-en-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\\C2=C\\C" RELATED SMILES [ChEBI:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17-,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRMGJVPVCAJMDJ-CVJFWUSSBQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11808 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16408 ! vomilenine [Term] id: CHEBI:17373 name: ferroleghemoglobin alt_id: CHEBI:14258 alt_id: CHEBI:5043 synonym: "ferroleghemoglobin" EXACT [UniProt:] synonym: "Ferroleghemoglobin" EXACT [KEGG COMPOUND:] synonym: "ferrous leghaemoglobin" RELATED [ChEBI:] synonym: "ferrous leghemoglobin" RELATED [ChEBI:] xref: KEGG COMPOUND:C02685 "KEGG COMPOUND" is_a: CHEBI:35144 ! leghemoglobin [Term] id: CHEBI:17374 name: N(6)-acetyl-N(6)-hydroxy-L-lysine alt_id: CHEBI:12663 alt_id: CHEBI:12664 alt_id: CHEBI:21877 alt_id: CHEBI:7411 def: "A N-acetyl-L-amino acid that has formula C8H16N2O4." [] synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXKGOSZASIKYPU-QAGWHEPADR" RELATED InChIKey [ChEBI:] synonym: "N(6)-acetyl-N(6)-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-Acetyl-N6-hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N6-acetyl-N6-hydroxy-L-lysine" RELATED [ChEBI:] synonym: "N6-Acetyl-N6-hydroxylysine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03955 "KEGG COMPOUND" is_a: CHEBI:21545 ! N-acetyl-L-amino acid [Term] id: CHEBI:17375 name: (2S)-2-hydroxy monocarboxylic acid alt_id: CHEBI:11031 alt_id: CHEBI:18737 alt_id: CHEBI:378 synonym: "(2S)-2-hydroxy monocarboxylic acids" RELATED [ChEBI:] synonym: "(S)-2-hydroxy acid" RELATED [UniProt:] synonym: "(S)-2-Hydroxy acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxyalkanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxycarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02613 "KEGG COMPOUND" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58123 ! (2S)-2-hydroxy monocarboxylate [Term] id: CHEBI:17376 name: cystine alt_id: CHEBI:14062 alt_id: CHEBI:23513 alt_id: CHEBI:387269 alt_id: CHEBI:4052 def: "A sulfur-containing amino acid that has formula C6H12N2O4S2." [] synonym: "3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "alpha-Diamino-beta-dithiolactic acid" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cistina" RELATED [ChEBI:] synonym: "Cystin" RELATED [ChEBI:] synonym: "cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cystine" EXACT [KEGG COMPOUND:] synonym: "Dicysteine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-FLKJISBTCJ" RELATED InChIKey [ChEBI:] synonym: "NC(CSSCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Zystin" RELATED [ChEBI:] xref: Beilstein:1728091 "Beilstein Registry Number" xref: ChemIDplus:923-32-0 "CAS Registry Number" xref: Gmelin:83347 "Gmelin Registry Number" xref: KEGG COMPOUND:C01420 "KEGG COMPOUND" is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:35489 ! organic disulfide relationship: is_tautomer_of CHEBI:35492 ! cystine zwitterion [Term] id: CHEBI:17377 name: bergaptol alt_id: CHEBI:12136 alt_id: CHEBI:13894 alt_id: CHEBI:22755 alt_id: CHEBI:22756 alt_id: CHEBI:3068 alt_id: CHEBI:492064 def: "A 5-hydroxyfurocoumarin that has formula C11H6O4." [] synonym: "4-hydroxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxyfuranocoumarin" RELATED [KEGG COMPOUND:] synonym: "Bergaptol" EXACT [KEGG COMPOUND:] synonym: "C11H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GIJHDGJRTUSBJR-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Oc1c2ccoc2cc2oc(=O)ccc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:486-60-2 "CAS Registry Number" xref: KEGG COMPOUND:486-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C00758 "KEGG COMPOUND" is_a: CHEBI:26369 ! psoralens is_a: CHEBI:52058 ! 5-hydroxyfurocoumarin [Term] id: CHEBI:17378 name: D-glyceraldehyde alt_id: CHEBI:12982 alt_id: CHEBI:21025 alt_id: CHEBI:39973 alt_id: CHEBI:4186 def: "A glyceraldehyde that has formula C3H6O3." [] synonym: "(2R)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(+)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "D-2,3-dihydroxypropanal" RELATED [ChEBI:] synonym: "D-2,3-dihydroxypropionaldehyde" RELATED [ChEBI:] synonym: "D-aldotriose" RELATED [ChEBI:] synonym: "D-Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "D-glycerose" RELATED [ChEBI:] synonym: "GLYCERALDEHYDE" RELATED [PDBeChem:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQZXJOMYWMBOU-VKHMYHEABE" RELATED InChIKey [ChEBI:] xref: Beilstein:1720474 "Beilstein Registry Number" xref: Beilstein:5726453 "Beilstein Registry Number" xref: ChemIDplus:453-17-8 "CAS Registry Number" xref: KEGG COMPOUND:367-47-5 "CAS Registry Number" xref: KEGG COMPOUND:453-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C00577 "KEGG COMPOUND" xref: NIST Chemistry WebBook:453-17-8 "CAS Registry Number" xref: PDBeChem:3GR "PDBeChem" is_a: CHEBI:5445 ! glyceraldehyde relationship: is_enantiomer_of CHEBI:27975 ! L-glyceraldehyde [Term] id: CHEBI:17379 name: isovitexin 2''-O-beta-D-glucoside alt_id: CHEBI:14483 alt_id: CHEBI:24931 alt_id: CHEBI:6071 def: "A beta-D-glucoside that has formula C27H30O15." [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-beta-D-glucopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQTTXGQDIROLTQ-FLJXCGGLBP" RELATED InChIKey [ChEBI:] synonym: "Isovitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04199 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:18330 ! isovitexin [Term] id: CHEBI:17380 name: 3-hydroxy-L-kynurenine alt_id: CHEBI:11823 alt_id: CHEBI:1530 alt_id: CHEBI:20055 def: "A 3-hydroxykynurenine that has formula C10H12N2O4." [] synonym: "(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-amino-3-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-hydroxyanthraniloyl)-L-alanine" RELATED [ChemIDplus:] synonym: "3-Hydroxy-L-kynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKPUUFAIGNJHC-ZTLDBZBODT" RELATED InChIKey [ChEBI:] synonym: "L-3-hydroxykynurenine" RELATED [ChemIDplus:] synonym: "N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:606-14-4 "CAS Registry Number" xref: KEGG COMPOUND:C03227 "KEGG COMPOUND" is_a: CHEBI:1547 ! 3-hydroxykynurenine [Term] id: CHEBI:17381 name: porphobilinogen alt_id: CHEBI:14867 alt_id: CHEBI:26212 alt_id: CHEBI:44832 alt_id: CHEBI:8335 def: "An aralkylamine that has formula C10H14N2O4." [] synonym: "3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHWIQZFGQKFMA-YENFCIRVCZ" RELATED InChIKey [ChEBI:] synonym: "NCc1[nH]cc(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Porphobilinogen" EXACT [KEGG COMPOUND:] xref: Beilstein:220051 "Beilstein Registry Number" xref: ChemIDplus:487-90-1 "CAS Registry Number" xref: KEGG COMPOUND:487-90-1 "CAS Registry Number" xref: KEGG COMPOUND:C00931 "KEGG COMPOUND" xref: PDBeChem:PBG "PDBeChem" is_a: CHEBI:18000 ! aralkylamine is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:17382 name: 5'-O-beta-D-glucosylpyridoxine alt_id: CHEBI:12054 alt_id: CHEBI:1968 alt_id: CHEBI:20490 def: "A beta-D-glucoside that has formula C14H21NO8." [] synonym: "5'-O-(beta-D-glucopyranosyl)pyridoxine" RELATED [ChemIDplus:] synonym: "5'-O-(glucopyranosyl)pyridoxine" RELATED [ChemIDplus:] synonym: "5'-O-beta-D-Glucosylpyridoxine" EXACT [KEGG COMPOUND:] synonym: "5'-pyridoxine glucoside" RELATED [ChemIDplus:] synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranoside pyridoxol" RELATED [ChemIDplus:] synonym: "C14H21NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDLTWTOQCHCLSZ-RGCYKPLRBT" RELATED InChIKey [ChEBI:] synonym: "pyridoxine beta-glucoside" RELATED [ChemIDplus:] synonym: "pyridoxine-5'-beta-D-glucoside" RELATED [ChemIDplus:] xref: Beilstein:1499713 "Beilstein Registry Number" xref: ChemIDplus:26545-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C03996 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:16709 ! pyridoxine [Term] id: CHEBI:17383 name: GDP-D-glucose alt_id: CHEBI:13338 alt_id: CHEBI:5223 def: "A GDP-glucose that has formula C16H25N5O16P2." [] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "GDP-glucose" RELATED [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1/f/h20,29,31H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-XKSRSFIYDD" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00394 "KEGG COMPOUND" is_a: CHEBI:29062 ! GDP-glucose [Term] id: CHEBI:17384 name: 17-O-acetylnorajmaline alt_id: CHEBI:11335 alt_id: CHEBI:29465 alt_id: CHEBI:780 def: "An acetate ester that has formula C21H26N2O3." [] synonym: "17-O-Acetylnorajmaline" EXACT [KEGG COMPOUND:] synonym: "21alpha-hydroxy-22-norajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17-,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAOXSMUPPRUEKF-WMCMMXSFBI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11809 "KEGG COMPOUND" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:7621 ! norajmaline [Term] id: CHEBI:17385 name: 3-(4-hydroxyphenyl)lactic acid alt_id: CHEBI:1430 synonym: "2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-(p-hydroxyphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "4-Hydroxyphenyllactic acid" RELATED [ChemIDplus:] synonym: "beta-(4-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus:] synonym: "beta-(p-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-XWKXFZRBCN" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-Hydroxyphenyl lactic acid" RELATED [ChemIDplus:] xref: Beilstein:2693719 "Beilstein Registry Number" xref: ChemIDplus:306-23-0 "CAS Registry Number" xref: KEGG COMPOUND:C03672 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:36659 ! 3-(4-hydroxyphenyl)lactate [Term] id: CHEBI:17387 name: O-acylcarnitine alt_id: CHEBI:12712 alt_id: CHEBI:21940 alt_id: CHEBI:7673 is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17126 ! carnitine relationship: has_functional_parent CHEBI:3424 ! carnitinium [Term] id: CHEBI:17388 name: (S)-1-pyrroline-5-carboxylate alt_id: CHEBI:12409 alt_id: CHEBI:18727 def: "A 1-pyrroline-5-carboxylate that has formula C5H6NO2." [] synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1/fC5H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-APWRYSFSDH" RELATED InChIKey [ChEBI:] xref: ChEBI:C03912 "KEGG COMPOUND" is_a: CHEBI:15893 ! 1-pyrroline-5-carboxylate relationship: is_conjugate_base_of CHEBI:371 ! (S)-1-pyrroline-5-carboxylic acid [Term] id: CHEBI:17389 name: 2-monoglyceride alt_id: CHEBI:11501 alt_id: CHEBI:19442 alt_id: CHEBI:988 synonym: "2-Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "2-Glyceride" RELATED [KEGG COMPOUND:] synonym: "2-Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "2-monoglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "2-monoglycerides" RELATED [ChEBI:] synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(CO)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02112 "KEGG COMPOUND" is_a: CHEBI:17408 ! monoglyceride [Term] id: CHEBI:17390 name: allocryptopine alt_id: CHEBI:13762 alt_id: CHEBI:22358 alt_id: CHEBI:2597 alt_id: CHEBI:542562 alt_id: CHEBI:561799 def: "A dibenzazecine alkaloid that has formula C21H23NO5." [] synonym: "3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one" RELATED [ChemIDplus:] synonym: "Allocryptopine" EXACT [KEGG COMPOUND:] synonym: "alpha-Allocryptopine" RELATED [ChemIDplus:] synonym: "alpha-Fagarine" RELATED [ChemIDplus:] synonym: "beta-Homochelidonine" RELATED [ChemIDplus:] synonym: "C21H23NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYBRYAPKQCZIAE-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Thalictrimine" RELATED [ChemIDplus:] xref: KEGG COMPOUND:24240-04-8 "CAS Registry Number" xref: KEGG COMPOUND:485-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C02134 "KEGG COMPOUND" is_a: CHEBI:38608 ! dibenzazecine alkaloid [Term] id: CHEBI:17391 name: 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside alt_id: CHEBI:12095 alt_id: CHEBI:20534 alt_id: CHEBI:2105 def: "A D-galactoside that has formula C22H29NO12." [] synonym: "(1S,2S,3R,4S,5S,6S)-3-(D-galactopyranosyloxy)-2,4,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside" RELATED [KEGG COMPOUND:] synonym: "C22H29NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H29NO12/c24-7-11-13(26)14(27)18(31)22(33-11)35-21-17(30)15(28)16(29)20(19(21)32)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17+,18-,19-,20+,21-,22?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHFRZSJSHFOBOM-AJQUYQQFBR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04695 "KEGG COMPOUND" is_a: CHEBI:20961 ! D-galactoside [Term] id: CHEBI:17392 name: peptidylproline (omega=0) alt_id: CHEBI:14770 alt_id: CHEBI:25927 alt_id: CHEBI:8018 is_a: CHEBI:25929 ! peptidyl-proline [Term] id: CHEBI:17393 name: D-allose alt_id: CHEBI:12906 alt_id: CHEBI:20900 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-All" RELATED [JCBN:] synonym: "D-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-allose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:37690 ! allose [Term] id: CHEBI:17394 name: N(5)-ethyl-L-glutamine alt_id: CHEBI:12651 alt_id: CHEBI:21845 alt_id: CHEBI:7397 def: "A N5-alkylglutamine that has formula C7H14N2O3." [] synonym: "(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DATAGRPVKZEWHA-RXAMRCBKDN" RELATED InChIKey [ChEBI:] synonym: "N(5)-ethyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N5-Ethyl-L-glutamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01047 "KEGG COMPOUND" is_a: CHEBI:21844 ! N5-alkylglutamine [Term] id: CHEBI:17395 name: cis-caffeic acid alt_id: CHEBI:13929 alt_id: CHEBI:19880 alt_id: CHEBI:19881 alt_id: CHEBI:22979 alt_id: CHEBI:3292 def: "A caffeic acid that has formula C9H8O4." [] synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caffeate" RELATED [KEGG COMPOUND:] synonym: "Caffeic acid" RELATED [KEGG COMPOUND:] synonym: "cis-Caffeic acid" EXACT [KEGG COMPOUND:] synonym: "cis-caffeic acid" EXACT [UniProt:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-WWRDUNGHDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:331-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C01481 "KEGG COMPOUND" is_a: CHEBI:36281 ! caffeic acid [Term] id: CHEBI:17396 name: (R)-prunasin alt_id: CHEBI:11011 alt_id: CHEBI:18706 alt_id: CHEBI:353 alt_id: CHEBI:36463 def: "A prunasin that has formula C14H17NO6." [] synonym: "(2R)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(beta-D-glucopyranosyloxy)phenylacetonitrile" RELATED [ChemIDplus:] synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)benzene-acetonitrile" RELATED [ChemIDplus:] synonym: "(R)-mandelonitrile beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "(R)-mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "(R)-Prunasin" EXACT [KEGG COMPOUND:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-prunasin" RELATED [ChemIDplus:] synonym: "InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKSZEJFBGODIJW-GMDXDWKABY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "prunasin" RELATED [ChemIDplus:] xref: Beilstein:91509 "Beilstein Registry Number" xref: ChemIDplus:99-18-3 "CAS Registry Number" xref: KEGG COMPOUND:99-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C00844 "KEGG COMPOUND" is_a: CHEBI:25150 ! prunasin [Term] id: CHEBI:17397 name: 3-methyloxindole alt_id: CHEBI:11861 alt_id: CHEBI:1608 alt_id: CHEBI:20137 def: "A methylindole that has formula C9H9NO." [] synonym: "1,3-Dihydro-3-methyl-2H-indol-2-one" RELATED [KEGG COMPOUND:] synonym: "3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-1,3-dihydroindol-2-one" RELATED [IUBMB:] synonym: "3-Methyloxindole" EXACT [KEGG COMPOUND:] synonym: "C9H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BBZCPUCZKLTAJQ-KZFATGLACL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1504-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C02366 "KEGG COMPOUND" is_a: CHEBI:38459 ! oxindole is_a: CHEBI:38460 ! methylindole [Term] id: CHEBI:17398 name: poly[2-O-(N-acetyl-D-glucosaminyl)ribitol phosphate] alt_id: CHEBI:12569 alt_id: CHEBI:21534 alt_id: CHEBI:7135 def: "A polymer composed of repeating 2-(N-acetyl-D-glucosaminyl)ribitol-1-phosphate units." [] synonym: "(C13H24NO12P)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)" RELATED [KEGG COMPOUND:] synonym: "poly[{(2R,3S,4S)-2-[(2-acetamido-2-deoxy-D-glucopyranosyl)oxy]-3,4-dihydroxybutane-1,4-diyl}oxy(hydroxyphosphoryl)oxy]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04667 "KEGG COMPOUND" is_a: CHEBI:26172 ! poly(ribitol phosphate)s [Term] id: CHEBI:17399 name: L-xylulose alt_id: CHEBI:13190 alt_id: CHEBI:21425 alt_id: CHEBI:6326 def: "A xylulose that has formula C5H10O5." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGBC" RELATED InChIKey [ChEBI:] synonym: "L-Lyxulose" RELATED [KEGG COMPOUND:] synonym: "L-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-Pentulose" RELATED [KEGG COMPOUND:] synonym: "L-Xul" RELATED [JCBN:] synonym: "L-xylulose" EXACT [IUPAC:] synonym: "L-Xylulose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:527-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C00312 "KEGG COMPOUND" is_a: CHEBI:27353 ! xylulose relationship: is_enantiomer_of CHEBI:17140 ! D-xylulose [Term] id: CHEBI:17400 name: raucaffricine alt_id: CHEBI:15016 alt_id: CHEBI:26522 alt_id: CHEBI:8780 def: "A beta-D-glucoside that has formula C27H32N2O8." [] synonym: "(16S,17R,19E)-21alpha-(beta-D-glucopyranosyloxy)-1,2-didehydro-2,7-dihydro-7beta,17-cyclosarpagan-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C2=C\\C" RELATED SMILES [ChEBI:] synonym: "C27H32N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19-,20+,21-,22+,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPGOJPRNTSHP-RACSMSOZBN" RELATED InChIKey [ChEBI:] synonym: "Raucaffricine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:31282-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C02074 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:16408 ! vomilenine [Term] id: CHEBI:17401 name: myo-inositol hexakisphosphate alt_id: CHEBI:10603 alt_id: CHEBI:11366 alt_id: CHEBI:12829 alt_id: CHEBI:12832 alt_id: CHEBI:19200 def: "A member of the myo-inositol hexakisphosphates that has formula C6H18O24P6." [] synonym: "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H18O24P6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/f/h7-8,10-11,13-14,16-17,19-20,22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMQLKJBTEOYOSI-FPILLXTLDH" RELATED InChIKey [ChEBI:] synonym: "myo-inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [ChEBI:] synonym: "myo-inositol hexakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "myo-Inositol hexakisphosphate" EXACT [KEGG COMPOUND:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Phytate" RELATED [KEGG COMPOUND:] synonym: "Phytic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01204 "KEGG COMPOUND" is_a: CHEBI:25445 ! myo-inositol hexakisphosphates [Term] id: CHEBI:17402 name: 2-methylpropanoyl phosphate alt_id: CHEBI:11628 alt_id: CHEBI:1213 alt_id: CHEBI:19711 def: "An acyl phosphate that has formula C4H9O5P." [] synonym: "2-methylpropanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylpropanoyl phosphate" EXACT [KEGG COMPOUND:] synonym: "2-Methylpropionyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFNSOHPYYIZPLS-ZDKSUBDRCS" RELATED InChIKey [ChEBI:] synonym: "isobutyryl phosphate" RELATED [ChEBI:] xref: KEGG COMPOUND:C03754 "KEGG COMPOUND" is_a: CHEBI:16826 ! acyl phosphate [Term] id: CHEBI:17403 name: 3-chloro-L-alanine alt_id: CHEBI:11770 alt_id: CHEBI:1471 alt_id: CHEBI:173959 alt_id: CHEBI:19979 def: "A chloroalanine that has formula C3H6ClNO2." [] synonym: "3-chloro-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-L-alanine" EXACT [KEGG COMPOUND:] synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ASBJGPTTYPEMLP-ODVHTPRODU" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCl)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2731-73-9 "CAS Registry Number" xref: KEGG COMPOUND:C02635 "KEGG COMPOUND" is_a: CHEBI:23127 ! chloroalanine [Term] id: CHEBI:17404 name: indan-1-one alt_id: CHEBI:14437 alt_id: CHEBI:19056 alt_id: CHEBI:5892 def: "An indanone that has formula C9H8O." [] synonym: "1-Indanone" RELATED [KEGG COMPOUND:] synonym: "2,3-dihydro-1H-inden-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydrindone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-indanone" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydrindone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QNXSIUBBGPHDDE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "indan-1-one" EXACT [NIST Chemistry WebBook:] synonym: "Indanone" RELATED [KEGG COMPOUND:] synonym: "O=C1CCc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:507957 "Beilstein Registry Number" xref: ChemIDplus:83-33-0 "CAS Registry Number" xref: Gmelin:142414 "Gmelin Registry Number" xref: KEGG COMPOUND:83-33-0 "CAS Registry Number" xref: KEGG COMPOUND:C01504 "KEGG COMPOUND" xref: NIST Chemistry WebBook:83-33-0 "CAS Registry Number" xref: UM-BBD:c0395 "UM-BBD compID" is_a: CHEBI:38132 ! indanone [Term] id: CHEBI:17405 name: 4-pyridoxic acid alt_id: CHEBI:1928 alt_id: CHEBI:20474 def: "A vitamin B6 that has formula C8H9NO4." [] synonym: "2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine" RELATED [ChemIDplus:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid" RELATED [ChEBI:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Pyridoxate" RELATED [KEGG COMPOUND:] synonym: "4-Pyridoxic acid" EXACT [KEGG COMPOUND:] synonym: "4-pyridoxinecarboxylic acid" RELATED [ChemIDplus:] synonym: "4-pyridoxinic acid" RELATED [ChemIDplus:] synonym: "4-pyridoxylic acid" RELATED [ChemIDplus:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXACOUQIXZGNBF-XWKXFZRBCY" RELATED InChIKey [ChEBI:] synonym: "pyridoxic acid" RELATED [ChemIDplus:] xref: Beilstein:384006 "Beilstein Registry Number" xref: ChemIDplus:82-82-6 "CAS Registry Number" xref: KEGG COMPOUND:82-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C00847 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine relationship: has_functional_parent CHEBI:6032 ! isonicotinic acid relationship: is_conjugate_acid_of CHEBI:30959 ! 4-pyridoxate [Term] id: CHEBI:17406 name: 3-(imidazol-5-yl)pyruvic acid alt_id: CHEBI:11737 alt_id: CHEBI:14433 alt_id: CHEBI:24771 alt_id: CHEBI:5871 def: "An imidazolyl carboxylic acid that has formula C6H6N2O3." [] synonym: "3-(1H-imidazol-5-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Imidazol-5-yl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "C6H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imidazol-5-yl-pyruvate" RELATED [KEGG COMPOUND:] synonym: "Imidazole pyruvate" RELATED [KEGG COMPOUND:] synonym: "Imidazole pyruvic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JEJNWEREQWMOHB-PSPNOWEWCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1cnc[nH]1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03277 "KEGG COMPOUND" is_a: CHEBI:38307 ! imidazolyl carboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:17407 name: 2-trans,6-trans-farnesyl diphosphate alt_id: CHEBI:10700 alt_id: CHEBI:11488 alt_id: CHEBI:11491 alt_id: CHEBI:12854 alt_id: CHEBI:12874 alt_id: CHEBI:19789 alt_id: CHEBI:206156 alt_id: CHEBI:42496 def: "The trans,trans-stereoisomer of farnesyl diphosphate." [] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-farnesol diphosphate" RELATED [ChEBI:] synonym: "(2E,6E)-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "(2E,6E)-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "(all-E)-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "(E,E)-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "2-trans,6-trans-farnesyl diphosphate" EXACT [ChEBI:] synonym: "2-trans,6-trans-Farnesyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "2-trans,6-trans-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "all-trans-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "C15H28O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "FARNESYL DIPHOSPHATE" RELATED [PDBeChem:] synonym: "Farnesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Farnesyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+/f/h16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-PCLAJZGKDN" RELATED InChIKey [ChEBI:] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChEBI:] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "trans,trans-Farnesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "trans-trans-farnesyl diphosphate" RELATED [ChEBI:] xref: Beilstein:2482197 "Beilstein Registry Number" xref: ChemIDplus:372-97-4 "CAS Registry Number" xref: CiteXplore:7753173 "PubMed citation" xref: KEGG COMPOUND:13058-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C00448 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103010002 "LIPID MAPS instance" xref: PDBeChem:FPP "PDBeChem" is_a: CHEBI:50277 ! farnesyl diphosphate [Term] id: CHEBI:17408 name: monoglyceride alt_id: CHEBI:14613 alt_id: CHEBI:18994 alt_id: CHEBI:2465 alt_id: CHEBI:25377 synonym: "Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glyceride" RELATED [KEGG COMPOUND:] synonym: "mono-O-acylglycerols" RELATED [ChEBI:] synonym: "Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "monoacylglycerols" RELATED [LIPID MAPS:] synonym: "Monoglyceride" EXACT [KEGG COMPOUND:] synonym: "monoglycerides" RELATED [ChEBI:] xref: KEGG COMPOUND:C01885 "KEGG COMPOUND" xref: LIPID MAPS:LMGL0101 "LIPID MAPS class" is_a: CHEBI:47778 ! glyceride [Term] id: CHEBI:17409 name: 10-hydroxydecanoic acid alt_id: CHEBI:19113 alt_id: CHEBI:702 def: "A 10-carbon, omega-hydroxy fatty acid; reported to have cytotoxic effects." [] synonym: "10-hydroxycaproic acid" RELATED [ChEBI:] synonym: "10-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-Hydroxydecanoic acid" EXACT [KEGG COMPOUND:] synonym: "C10H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YJCJVMMDTBEITC-XWKXFZRBCE" RELATED InChIKey [ChEBI:] synonym: "OCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1705390 "Beilstein Registry Number" xref: ChemIDplus:1679-53-4 "CAS Registry Number" xref: CiteXplore:15134144 "PubMed citation" xref: KEGG COMPOUND:1679-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C02774 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050033 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1679-53-4 "CAS Registry Number" is_a: CHEBI:10615 ! omega-hydroxy fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_functional_parent CHEBI:30813 ! decanoic acid relationship: is_conjugate_acid_of CHEBI:11305 ! 10-hydroxydecanoate [Term] id: CHEBI:17410 name: pteridine-2,4,6,7-tetrol alt_id: CHEBI:15225 alt_id: CHEBI:9490 def: "A pteridine that has formula C6H4N4O4." [] synonym: "C6H4N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)/f/h11-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVKRISPIRVEPFM-NVWQLKMJCI" RELATED InChIKey [ChEBI:] synonym: "Oc1nc(O)c2nc(O)c(O)nc2n1" RELATED SMILES [ChEBI:] synonym: "pteridine-2,4,6,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydroxypteridine" RELATED [KEGG COMPOUND:] xref: Beilstein:791466 "Beilstein Registry Number" xref: KEGG COMPOUND:C03178 "KEGG COMPOUND" is_a: CHEBI:26373 ! pteridines [Term] id: CHEBI:17411 name: aldehydo-N-acetyl-D-glucosamine alt_id: CHEBI:12455 alt_id: CHEBI:12563 alt_id: CHEBI:21517 alt_id: CHEBI:7123 def: "The open-chain form of N-acetyl-D-glucosamine." [] synonym: "2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-GlcNAc" RELATED [JCBN:] synonym: "InChI=1/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLBDJOUHNCFQT-VYYODBMUDE" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "N-Acetylchitosamine" RELATED [KEGG COMPOUND:] is_a: CHEBI:59640 ! N-acetylglucosamine [Term] id: CHEBI:17413 name: 2-(hydroxymethyl)-4-oxobutanoic acid alt_id: CHEBI:11476 alt_id: CHEBI:19419 alt_id: CHEBI:973 def: "A 4-oxo monocarboxylic acid that has formula C5H8O4." [] synonym: "2-(Hydroxymethyl)-4-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT [UniProt:] synonym: "2-Hydroxymethyl succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxymethyl succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZXWGGGNYORFOK-FZOZFQFYCP" RELATED InChIKey [ChEBI:] synonym: "OCC(CC=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04106 "KEGG COMPOUND" is_a: CHEBI:35950 ! 4-oxo monocarboxylic acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:17415 name: 2,5-dioxopentanoic acid alt_id: CHEBI:11454 alt_id: CHEBI:19385 alt_id: CHEBI:938 def: "A dioxo monocarboxylic acid that has formula C5H6O4." [] synonym: "2,5-Dioxopentanoate" RELATED [KEGG COMPOUND:] synonym: "2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dioxopentanoic acid" EXACT [UniProt:] synonym: "2-Oxoglutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHKNBDIQDAXGBL-FZOZFQFYCD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00433 "KEGG COMPOUND" is_a: CHEBI:35951 ! dioxo monocarboxylic acids relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:17416 name: 3,4-dihydroxyphthalic acid alt_id: CHEBI:11699 alt_id: CHEBI:1388 alt_id: CHEBI:19892 synonym: "3,4-Dihydroxyphthalate" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyphthalic acid" EXACT [UniProt:] synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QXGJCWSBOZXWOV-KZZMUEETCW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(O)c(O)c1C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03223 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29069 ! phthalic acid [Term] id: CHEBI:17417 name: N-caffeoylputrescine alt_id: CHEBI:12494 alt_id: CHEBI:21684 alt_id: CHEBI:7254 def: "A N-substituted putrescine that has formula C13H18N2O3." [] synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide" RELATED [ChEBI:] synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=KTZNZCYTXQYEHT-TUEBPCAUDB" RELATED InChIKey [ChEBI:] synonym: "N-Caffeoylputrescine" EXACT [KEGG COMPOUND:] synonym: "NCCCCNC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] is_a: CHEBI:26406 ! N-substituted putrescine [Term] id: CHEBI:17418 name: valeric acid alt_id: CHEBI:113448 alt_id: CHEBI:27263 alt_id: CHEBI:27264 alt_id: CHEBI:43606 alt_id: CHEBI:44803 alt_id: CHEBI:7980 synonym: "CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQPDZGIKBAWPEJ-BRMMOCHJCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:31011 ! valerate [Term] id: CHEBI:17419 name: 3-hydroxy-cis,cis-muconic acid alt_id: CHEBI:11821 alt_id: CHEBI:1533 alt_id: CHEBI:20058 synonym: "(2E,4Z)-3-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "3-hydroxy-cis,cis-muconic acid" EXACT [UniProt:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DLKZGMNZEDNHKO-TWYOSNKVDT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=C\\C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03676 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid [Term] id: CHEBI:17420 name: tetrahydropteroyltri-L-glutamic acid alt_id: CHEBI:15224 alt_id: CHEBI:26919 alt_id: CHEBI:9489 def: "A tetrahydropteroyltri-L-glutamate that has formula C29H37N9O12." [] synonym: "C29H37N9O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1/f/h32,34-36,38,41,45,47,49H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RXWVHRYZTWZATH-WMJYQJFYDJ" RELATED InChIKey [ChEBI:] synonym: "N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Tetrahydropteroyltri-L-glutamate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04144 "KEGG COMPOUND" is_a: CHEBI:26920 ! tetrahydropteroyltri-L-glutamate [Term] id: CHEBI:17421 name: heparan sulfate N-acetyl-alpha-D-glucosaminide alt_id: CHEBI:14390 alt_id: CHEBI:24497 alt_id: CHEBI:5662 def: "A heparan sulfate having an N-acetyl-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit." [] synonym: "Heparan sulfate N-acetyl-alpha-D-glucosaminide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04649 "KEGG COMPOUND" is_a: CHEBI:24495 ! heparan alpha-D-glucosaminide is_a: CHEBI:27425 ! N-acetyl-alpha-D-glucosaminide is_a: CHEBI:35721 ! heparan sulfates [Term] id: CHEBI:17422 name: P(1),P(4)-bis(5'-adenosyl) tetraphosphate alt_id: CHEBI:12726 alt_id: CHEBI:12729 alt_id: CHEBI:21998 alt_id: CHEBI:317856 alt_id: CHEBI:7875 def: "A purine ribonucleoside 5'-tetraphosphate compound having 5'-adenosyl residues at the P(1)- and P(4)-positions." [] synonym: "(ppA)2" RELATED [CBN:] synonym: "A(5')p4(5')A" RELATED [CBN:] synonym: "adenosine(5')tetraphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "AppppA" RELATED [KEGG COMPOUND:] synonym: "bis(5'-adenylyl) diphosphate" RELATED [CBN:] synonym: "C20H28N10O19P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37,39,41H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YOAHKNVSNCMZGQ-WKHGSIGPDH" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "P1,P4-Bis(5'-adenosyl) tetraphosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01260 "KEGG COMPOUND" is_a: CHEBI:37067 ! purine ribonucleoside 5'-tetraphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate [Term] id: CHEBI:17423 name: ferrileghemoglobin alt_id: CHEBI:14247 alt_id: CHEBI:5031 synonym: "ferric leghaemoglobin" RELATED [ChEBI:] synonym: "ferric leghemoglobin" RELATED [ChEBI:] synonym: "Ferrileghemoglobin" EXACT [KEGG COMPOUND:] synonym: "ferrileghemoglobin" EXACT [UniProt:] xref: KEGG COMPOUND:C02683 "KEGG COMPOUND" is_a: CHEBI:35144 ! leghemoglobin [Term] id: CHEBI:17424 name: 4-carboxy-2-hydroxy-cis,cis-muconic acid alt_id: CHEBI:11965 alt_id: CHEBI:1791 alt_id: CHEBI:20323 def: "A 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid that has formula C7H6O7." [] synonym: "(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconic acid" EXACT [UniProt:] synonym: "4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate" RELATED [KEGG COMPOUND:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1+/f/h9,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLUKZXOQAQUFQ-WAUYPWEKDT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C(/C=C(/O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04324 "KEGG COMPOUND" is_a: CHEBI:16321 ! 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid [Term] id: CHEBI:17425 name: 1-pyrroline-2-carboxylate alt_id: CHEBI:11295 alt_id: CHEBI:12279 alt_id: CHEBI:19093 alt_id: CHEBI:23602 def: "The anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid." [] synonym: "3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1=NCCC1" RELATED SMILES [ChEBI:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "Delta(1)-pyrroline 2-carboxylate" RELATED [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1/fC5H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHTAIKJZSXNELN-WFEWIYBPCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:6191120 "Beilstein Registry Number" xref: ChEBI:C03564 "KEGG COMPOUND" is_a: CHEBI:26457 ! 1-pyrrolinecarboxylate relationship: is_conjugate_base_of CHEBI:36761 ! 1-pyrroline-2-carboxylic acid [Term] id: CHEBI:17426 name: 5-dehydro-D-gluconic acid alt_id: CHEBI:12120 alt_id: CHEBI:12121 alt_id: CHEBI:2051 alt_id: CHEBI:20564 def: "A gluconic acid that has formula C6H10O7." [] synonym: "5-Dehydro-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "5-dehydro-D-gluconate" RELATED [ChEBI:] synonym: "5-Dehydrogluconate" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-xylo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-OWYLSYMFDI" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01062 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33772 ! gluconic acids relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid [Term] id: CHEBI:17428 name: (R)-reticuline alt_id: CHEBI:11012 alt_id: CHEBI:18707 alt_id: CHEBI:354 alt_id: CHEBI:526584 def: "A reticuline that has formula C19H23NO4." [] synonym: "(-)-reticuline" RELATED [ChEBI:] synonym: "(1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-reticuline" RELATED [ChEBI:] synonym: "(R)-Reticuline" EXACT [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLYRWXGMIUIHG-OAHLLOKOBR" RELATED InChIKey [ChEBI:] xref: Beilstein:1553521 "Beilstein Registry Number" xref: Beilstein:4716908 "Beilstein Registry Number" xref: KEGG COMPOUND:3968-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C05178 "KEGG COMPOUND" is_a: CHEBI:26533 ! reticuline relationship: is_enantiomer_of CHEBI:16718 ! (S)-reticuline [Term] id: CHEBI:17429 name: 3-dehydro-alpha-D-glucosyl beta-D-fructofuranoside alt_id: CHEBI:11775 alt_id: CHEBI:1484 alt_id: CHEBI:1569 alt_id: CHEBI:19994 alt_id: CHEBI:20099 def: "A keto-disaccharide that has formula C12H20O11." [] synonym: "3-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [ChEBI:] synonym: "3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [KEGG COMPOUND:] synonym: "3-Ketosucrose" RELATED [KEGG COMPOUND:] synonym: "beta-D-fructofuranosyl alpha-D-ribo-hexopyranosid-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SODMWHMBALZNSK-UEBKFIMQBI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:1883-12-1 "CAS Registry Number" xref: KEGG COMPOUND:C05731 "KEGG COMPOUND" is_a: CHEBI:24407 ! glycosyl glycoside is_a: CHEBI:24957 ! keto-disaccharide [Term] id: CHEBI:17430 name: procollagen L-proline alt_id: CHEBI:14894 alt_id: CHEBI:8443 is_a: CHEBI:51808 ! procollagen amino-acid residue [Term] id: CHEBI:17431 name: agmatine alt_id: CHEBI:13747 alt_id: CHEBI:18576 alt_id: CHEBI:2514 def: "A guanidine that has formula C5H14N4." [] synonym: "(4-Aminobutyl) guanidine" RELATED [KEGG COMPOUND:] synonym: "(4-aminobutyl)guanidine" RELATED [ChEBI:] synonym: "1-(4-aminobutyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Agmatine" EXACT [KEGG COMPOUND:] synonym: "C5H14N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7,9H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPJABKJHAVHS-YJPMFKMBCX" RELATED InChIKey [ChEBI:] synonym: "N-(4-aminobutyl)guanidine" RELATED [ChEBI:] synonym: "NCCCCNC(N)=N" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:306-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C00179 "KEGG COMPOUND" is_a: CHEBI:24436 ! guanidines [Term] id: CHEBI:17432 name: S(8)-succinyldihydrolipoamide alt_id: CHEBI:12751 alt_id: CHEBI:22073 alt_id: CHEBI:8971 def: "A S-substituted dihydrolipoamide that has formula C12H21NO4S2." [] synonym: "4-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21NO4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/f/h15H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KWKBJWYJJBQOAE-QZINJFTLCI" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "S-Succinyldihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-succinyldihydrolipoamide" RELATED [UniProt:] xref: KEGG COMPOUND:C01169 "KEGG COMPOUND" is_a: CHEBI:23750 ! S-substituted dihydrolipoamide [Term] id: CHEBI:17433 name: queuine alt_id: CHEBI:14998 alt_id: CHEBI:26487 alt_id: CHEBI:8709 def: "A pyrrolopyrimidine that has formula C12H15N5O3." [] synonym: "2-amino-5-{[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-ylamino]methyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(3,4-trans-4,5-cis-dihydroxy-1-cyclopenten-3-ylaminomethyl)-7-deazaguanine" RELATED [ChEBI:] synonym: "C12H15N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1/f/h15,17H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYROLENTHWJFLR-GJWHZQJUDB" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Queuine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:72496-59-4 "CAS Registry Number" xref: KEGG COMPOUND:C01449 "KEGG COMPOUND" is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:17434 name: trimethylsulfonium alt_id: CHEBI:15265 alt_id: CHEBI:27132 alt_id: CHEBI:9736 def: "A sulfonium compound that has formula C3H9S." [] synonym: "C3H9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9S/c1-4(2)3/h1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRZWQKGABZFFKE-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "trimethylsulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethylsulfonium" EXACT [KEGG COMPOUND:] xref: Beilstein:1811612 "Beilstein Registry Number" xref: ChemIDplus:676-84-6 "CAS Registry Number" xref: Gmelin:305401 "Gmelin Registry Number" xref: KEGG COMPOUND:C01008 "KEGG COMPOUND" is_a: CHEBI:26830 ! sulfonium compound [Term] id: CHEBI:17435 name: naphthalene-1,2-diol alt_id: CHEBI:14639 alt_id: CHEBI:18895 alt_id: CHEBI:440691 alt_id: CHEBI:49554 alt_id: CHEBI:7473 def: "A naphthalenediol that has formula C10H8O2." [] synonym: "1,2-Dihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1,2-Naphthalenediol" RELATED [KEGG COMPOUND:] synonym: "1,2-naphthohydroquinone" RELATED [ChEBI:] synonym: "beta-naphthohydroquinone" RELATED [UM-BBD:] synonym: "beta-Naphthohydroquinone" RELATED [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NXPPAOGUKPJVDI-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Naphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "Oc1ccc2ccccc2c1O" RELATED SMILES [ChEBI:] xref: Beilstein:1908498 "Beilstein Registry Number" xref: ChEBI:c0129 "UM-BBD compID" xref: ChemIDplus:574-00-5 "CAS Registry Number" xref: Gmelin:241000 "Gmelin Registry Number" xref: KEGG COMPOUND:574-00-5 "CAS Registry Number" xref: KEGG COMPOUND:C03012 "KEGG COMPOUND" xref: NIST Chemistry WebBook:574-00-5 "CAS Registry Number" is_a: CHEBI:38133 ! naphthalenediol [Term] id: CHEBI:17436 name: (R)-5-phosphomevalonic acid alt_id: CHEBI:10990 alt_id: CHEBI:10991 alt_id: CHEBI:18675 alt_id: CHEBI:333 def: "A carboxyalkyl phosphate that has formula C6H13O7P." [] synonym: "(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-phosphomevalonate" RELATED [ChEBI:] synonym: "(R)-5-Phosphomevalonate" RELATED [KEGG COMPOUND:] synonym: "(R)-5-Phosphomevaloonic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-Mevalonic acid 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCOP(O)(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1/f/h7,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKZYCXHTTZZYSK-NONKYPERDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01107 "KEGG COMPOUND" is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: has_functional_parent CHEBI:25351 ! mevalonic acid [Term] id: CHEBI:17437 name: dimethyl sulfide alt_id: CHEBI:116689 alt_id: CHEBI:14168 alt_id: CHEBI:14175 alt_id: CHEBI:23800 alt_id: CHEBI:44169 alt_id: CHEBI:4611 def: "A methyl sulfide that has formula C2H6S." [] synonym: "(methylsulfanyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "(METHYLSULFANYL)METHANE" RELATED [PDBeChem:] synonym: "2-thiapropane" RELATED [ChemIDplus:] synonym: "[SMe2]" RELATED [MolBase:] synonym: "C2H6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC" RELATED SMILES [ChEBI:] synonym: "Dimethyl sulfide" EXACT [KEGG COMPOUND:] synonym: "dimethyl sulphide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H6S/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QMMFVYPAHWMCMS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Methyl sulfide" RELATED [KEGG COMPOUND:] synonym: "Methyl thioether" RELATED [KEGG COMPOUND:] xref: ChEBI:c0237 "UM-BBD compID" xref: ChemIDplus:1696847 "Beilstein Registry Number" xref: ChemIDplus:75-18-3 "CAS Registry Number" xref: KEGG COMPOUND:75-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C00580 "KEGG COMPOUND" xref: MolBase:1888 "MolBase" xref: NIST Chemistry WebBook:75-18-3 "CAS Registry Number" xref: PDBeChem:MSM "PDBeChem" is_a: CHEBI:25260 ! methyl sulfide [Term] id: CHEBI:17438 name: O-beta-D-xylosylzeatin alt_id: CHEBI:12706 alt_id: CHEBI:21947 alt_id: CHEBI:7709 def: "A beta-D-xyloside that has formula C15H21N5O5." [] synonym: "2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-xylopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1/f/h16,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTXBYCHDVZGXMF-JYRRQTMEDE" RELATED InChIKey [ChEBI:] synonym: "O-beta-D-Xylosylzeatin" EXACT [KEGG COMPOUND:] synonym: "O-beta-D-xylosylzeatin" EXACT [ChEBI:] synonym: "O-beta-D-Xyloxylzeatin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03300 "KEGG COMPOUND" is_a: CHEBI:27926 ! beta-D-xyloside relationship: has_functional_parent CHEBI:15333 ! zeatin [Term] id: CHEBI:17439 name: cyanocob(III)alamin alt_id: CHEBI:14041 alt_id: CHEBI:23435 alt_id: CHEBI:3979 alt_id: CHEBI:48820 def: "A cob(III)alamin that has formula C63H89CoN14O14P." [] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]457(C#N)[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP(O)(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C63H89CoN14O14P" RELATED FORMULA [ChEBI:] synonym: "CN-Cbl" RELATED [CBN:] synonym: "CO-CYANOCOBALAMIN" RELATED [PDBeChem:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanocob(III)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanocob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "cyanocobalamin" RELATED INN [KEGG DRUG:] synonym: "Dicopac" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H89N13O14P.CN.Co/h69,85H,63-68H2;;/q-1;;m/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SEKGMJVHSBBHRD-ZZUHNNAADN" RELATED InChIKey [ChEBI:] synonym: "vitamin B-12" RELATED [CBN:] synonym: "Vitamin B12 complex" RELATED [KEGG COMPOUND:] xref: ChemIDplus:68-19-9 "CAS Registry Number" xref: DrugBank:DB00115 "DrugBank" xref: Gmelin:249901 "Gmelin Registry Number" xref: Gmelin:457955 "Gmelin Registry Number" xref: KEGG COMPOUND:68-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C02823 "KEGG COMPOUND" xref: KEGG DRUG:D00166 "KEGG DRUG" xref: PDBeChem:CNC "PDBeChem" is_a: CHEBI:23333 ! cob(III)alamins [Term] id: CHEBI:17440 name: 4-nitrophenyl dihydrogen phosphate alt_id: CHEBI:12035 alt_id: CHEBI:131554 alt_id: CHEBI:1915 alt_id: CHEBI:20458 alt_id: CHEBI:40049 def: "An aryl phosphate that has formula C6H6NO6P." [] synonym: "4-nitrophenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-NITROPHENYL PHOSPHATE" RELATED [PDBeChem:] synonym: "4-Nitrophenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H6NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZKIHKMTEMTJQX-PZWAIHAUCB" RELATED InChIKey [ChEBI:] synonym: "nitrophenylphosphate" RELATED [ChemIDplus:] synonym: "OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "p-Nitrophenyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid, mono(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "phosphoric acid, mono(p-nitrophenyl) ester" RELATED [ChemIDplus:] xref: ChemIDplus:330-13-2 "CAS Registry Number" xref: KEGG COMPOUND:330-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C03360 "KEGG COMPOUND" xref: PDBeChem:4NP "PDBeChem" is_a: CHEBI:36943 ! aryl phosphate relationship: has_functional_parent CHEBI:16836 ! 4-nitrophenol [Term] id: CHEBI:17441 name: chlorite alt_id: CHEBI:13971 def: "A chlorine oxoanion that has formula ClO2." [] synonym: "[ClO2](-)" RELATED [ChEBI:] synonym: "[O-]Cl=O" RELATED SMILES [ChEBI:] synonym: "chlorite" EXACT [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "ClO2(-)" RELATED [IUPAC:] synonym: "dioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClHO2/c2-1-3/h(H,2,3)/p-1/fClO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBWCMBCROVPCKQ-WCUBSAAYCD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14998-27-7 "CAS Registry Number" is_a: CHEBI:33437 ! chlorine oxoanion relationship: is_conjugate_base_of CHEBI:29219 ! chlorous acid [Term] id: CHEBI:17442 name: 4-(2-aminophenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:11931 alt_id: CHEBI:11932 alt_id: CHEBI:1765 alt_id: CHEBI:20286 def: "A dioxo monocarboxylic acid that has formula C10H9NO4." [] synonym: "4-(2-Aminophenyl)-2,4-dioxobutanoate" RELATED [KEGG COMPOUND:] synonym: "4-(2-aminophenyl)-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOVWYZQMPNAFJ-YHMJCDSICE" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01252 "KEGG COMPOUND" is_a: CHEBI:35951 ! dioxo monocarboxylic acids relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:17443 name: L-homocitrulline alt_id: CHEBI:13121 alt_id: CHEBI:21328 alt_id: CHEBI:6244 def: "A citrulline that has formula C7H15N3O3." [] synonym: "(2S)-2-amino-6-(carbamoylamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1/f/h10-11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XIGSAGMEBXLVJJ-RCOVIIAPDE" RELATED InChIKey [ChEBI:] synonym: "L-Homocitrulline" EXACT [KEGG COMPOUND:] synonym: "N(6)-(aminocarbonyl)-L-lysine" RELATED [ChemIDplus:] synonym: "N(6)-carbamoyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:1190-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C02427 "KEGG COMPOUND" is_a: CHEBI:23324 ! citrullines [Term] id: CHEBI:17445 name: 3-hydroxyphenylacetic acid alt_id: CHEBI:11833 alt_id: CHEBI:1550 alt_id: CHEBI:20076 alt_id: CHEBI:39897 alt_id: CHEBI:418779 synonym: "(3-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(m-hydroxyphenyl)acetic acid" RELATED [ChemIDplus:] synonym: "3-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "3-HYDROXYPHENYLACETATE" RELATED [PDBeChem:] synonym: "3-Hydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyphenylacetic acid" EXACT [UniProt:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FVMDYYGIDFPZAX-KZFATGLACR" RELATED InChIKey [ChEBI:] synonym: "m-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "OC(=O)Cc1cccc(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2086506 "Beilstein Registry Number" xref: ChemIDplus:621-37-4 "CAS Registry Number" xref: KEGG COMPOUND:621-37-4 "CAS Registry Number" xref: KEGG COMPOUND:C05593 "KEGG COMPOUND" xref: PDBeChem:3HP "PDBeChem" relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:17446 name: 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine alt_id: CHEBI:11755 alt_id: CHEBI:1479 alt_id: CHEBI:19945 def: "A N-sulfoglucosamine that has formula C12H21NO17S2." [] synonym: "2-deoxy-3-O-(D-glucopyranosyluronic acid)-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C12H21NO17S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1/f/h18,21,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPMVGCTWVCEFA-NBLYFBEODB" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04674 "KEGG COMPOUND" is_a: CHEBI:21794 ! N-sulfoglucosamine is_a: CHEBI:22480 ! amino disaccharide is_a: CHEBI:24405 ! glycosylglucose is_a: CHEBI:37878 ! glucosamine sulfate [Term] id: CHEBI:17447 name: geraniol alt_id: CHEBI:132823 alt_id: CHEBI:14297 alt_id: CHEBI:24219 alt_id: CHEBI:5329 def: "A 3,7-dimethylocta-2,6-dien-1-ol that has formula C10H18O." [] synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(E)-geraniol" RELATED [ChemIDplus:] synonym: "(E)-nerol" RELATED [ChemIDplus:] synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "Geraniol" EXACT [KEGG COMPOUND:] synonym: "geranyl alcohol" RELATED [ChemIDplus:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GLZPCOQZEFWAFX-JXMROGBWBZ" RELATED InChIKey [ChEBI:] synonym: "lemonol" RELATED [ChemIDplus:] synonym: "t-geraniol" RELATED [NIST Chemistry WebBook:] synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "trans-geraniol" RELATED [ChemIDplus:] xref: ChemIDplus:106-24-1 "CAS Registry Number" xref: ChemIDplus:1722456 "Beilstein Registry Number" xref: Gmelin:185248 "Gmelin Registry Number" xref: KEGG COMPOUND:106-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C01500 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010016 "LIPID MAPS instance" xref: NIST Chemistry WebBook:106-24-1 "CAS Registry Number" is_a: CHEBI:24221 ! 3,7-dimethylocta-2,6-dien-1-ol [Term] id: CHEBI:17448 name: methanofuran alt_id: CHEBI:14587 alt_id: CHEBI:25226 alt_id: CHEBI:6815 def: "A furan that has formula C34H44N4O15." [] synonym: "4-[N-(4,5,7-tricarboxyheptanoyl)-gamma-L-glutamyl-gamma-L-glutamyl-4-(2-aminoethyl)phenoxymethyl]-2-(aminomethyl)furan" RELATED [IUBMB:] synonym: "C34H44N4O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbon dioxide reduction factor" RELATED [ChemIDplus:] synonym: "Cdr factor" RELATED [ChemIDplus:] synonym: "InChI=1/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24+,25-,26-/m0/s1/f/h36-38,42,44,46,48,50H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKRUWFDORAQSRC-YNTAXAQODK" RELATED InChIKey [ChEBI:] synonym: "L-Glutamine, N-(2-(4-((5-(aminomethyl)-3-furanyl)methoxy)phenyl)ethyl)-N2-(N-(4,5,7-tricarboxy-1-oxoheptyl)-L-gamma-glutamyl)-" RELATED [ChemIDplus:] synonym: "Methanofuran" EXACT [KEGG COMPOUND:] synonym: "N(2)-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N(5)-[2-(4-{[5-(aminomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1" RELATED SMILES [ChEBI:] xref: ChemIDplus:89873-36-9 "CAS Registry Number" xref: KEGG COMPOUND:89873-36-9 "CAS Registry Number" xref: KEGG COMPOUND:C00862 "KEGG COMPOUND" is_a: CHEBI:24129 ! furans [Term] id: CHEBI:17450 name: cis-4-coumaric acid alt_id: CHEBI:10488 alt_id: CHEBI:12807 def: "A 4-coumaric acid that has formula C9H8O3." [] synonym: "(2Z)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-p-coumaric acid" RELATED [ChemIDplus:] synonym: "(Z)-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "cis-p-Coumarate" RELATED [KEGG COMPOUND:] synonym: "cis-p-coumaric acid" RELATED [ChemIDplus:] synonym: "cis-p-coumaric acid" RELATED [UniProt:] synonym: "cis-p-coumarinic acid" RELATED [ChemIDplus:] synonym: "cis-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-BHSAIHECDD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2207382 "Beilstein Registry Number" xref: ChemIDplus:4501-31-9 "CAS Registry Number" xref: KEGG COMPOUND:C06738 "KEGG COMPOUND" is_a: CHEBI:36090 ! 4-coumaric acid [Term] id: CHEBI:17453 name: methylmalonate(2-) alt_id: CHEBI:14603 alt_id: CHEBI:25317 synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIYVHBGGAOATLY-VEZUDAKPCV" RELATED InChIKey [ChEBI:] synonym: "methylpropanedioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3904597 "Beilstein Registry Number" xref: ChEBI:C02170 "KEGG COMPOUND" xref: Gmelin:142212 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:15792 ! malonate(2-) relationship: is_conjugate_base_of CHEBI:30861 ! methylmalonate(1-) [Term] id: CHEBI:17454 name: UDP-L-rhamnose alt_id: CHEBI:13493 alt_id: CHEBI:22108 alt_id: CHEBI:9816 def: "A UDP-sugar that has formula C15H24N2O16P2." [] synonym: "C15H24N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1/f/h16,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DRDCJEIZVLVWNC-DPKLVTHQDD" RELATED InChIKey [ChEBI:] synonym: "UDP-L-rhamnose" EXACT [KEGG COMPOUND:] synonym: "uridine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 5'-[3-(L-rhamnopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02199 "KEGG COMPOUND" is_a: CHEBI:17297 ! UDP-sugar [Term] id: CHEBI:17455 name: N-(2,3-dihydroxybenzoyl)-L-serine alt_id: CHEBI:12428 alt_id: CHEBI:21467 alt_id: CHEBI:7084 def: "A serine derivative that has formula C10H11NO6." [] synonym: "2,3-Dihydroxy-N-benzoyl-L-serine" RELATED [KEGG COMPOUND:] synonym: "C10H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1/f/h11,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=VDTYHTVHFIIEIL-RWPDCKRWDT" RELATED InChIKey [ChEBI:] synonym: "N-(2,3-dihydroxybenzoyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,3-Dihydroxybenzoyl)-L-serine" EXACT [KEGG COMPOUND:] synonym: "OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04204 "KEGG COMPOUND" is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:17456 name: dithioerythritol alt_id: CHEBI:14184 alt_id: CHEBI:23851 alt_id: CHEBI:42239 alt_id: CHEBI:4662 def: "The meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol." [] synonym: "(2R*,3S*)-1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "(2R*,3S*)-1,4-dimercaptobutane-2,3-diol" RELATED [ChemIDplus:] synonym: "(2R,3S)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:] synonym: "(2R,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dithioerythritol" RELATED [ChemIDplus:] synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dithioerythritol" EXACT [KEGG COMPOUND:] synonym: "DTE" RELATED [KEGG COMPOUND:] synonym: "erythro-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-ZXZARUISBS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CS)[C@H](O)CS" RELATED SMILES [ChEBI:] xref: Beilstein:1719756 "Beilstein Registry Number" xref: ChemIDplus:6892-68-8 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: Gmelin:863505 "Gmelin Registry Number" xref: KEGG COMPOUND:6892-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C00950 "KEGG COMPOUND" xref: PDBeChem:DTU "PDBeChem" is_a: CHEBI:25189 ! 1,4-dimercaptobutane-2,3-diol [Term] id: CHEBI:17457 name: 14'-apo-beta-carotenal alt_id: CHEBI:11324 alt_id: CHEBI:19150 alt_id: CHEBI:753 def: "A carotenal that has formula C22H30O." [] synonym: "14'-apo-beta,psi-carotenal" RELATED [ChemIDplus:] synonym: "14'-apo-beta-caroten-14'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "14'-apo-beta-carotenal" EXACT [ChEBI:] synonym: "14'-apo-beta-Carotenal" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "beta-apo-14'-carotenal" RELATED [ChemIDplus:] synonym: "C22H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=NGISIFNAHMKVQR-SSRYJDFZBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2056663 "Beilstein Registry Number" xref: ChemIDplus:6985-27-9 "CAS Registry Number" xref: KEGG COMPOUND:C06734 "KEGG COMPOUND" is_a: CHEBI:23041 ! carotenal is_a: CHEBI:51688 ! enal [Term] id: CHEBI:17458 name: N-methyltyramine alt_id: CHEBI:12524 alt_id: CHEBI:21775 alt_id: CHEBI:7327 def: "A tyramine that has formula C9H13NO." [] synonym: "4-[2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-N-methylphenethylamine" RELATED [ChemIDplus:] synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Methyl-4-tyramine" RELATED [ChEBI:] synonym: "N-Methyltyramine" EXACT [KEGG COMPOUND:] synonym: "p-(2-Methylaminoethyl)phenol" RELATED [ChemIDplus:] xref: ChemIDplus:370-98-9 "CAS Registry Number" xref: KEGG COMPOUND:370-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C02442 "KEGG COMPOUND" is_a: CHEBI:27175 ! tyramines [Term] id: CHEBI:17459 name: D-iditol alt_id: CHEBI:12993 alt_id: CHEBI:21042 alt_id: CHEBI:4198 def: "An iditol that has formula C6H14O6." [] synonym: "(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Idit" RELATED [ChEBI:] synonym: "D-iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Iditol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-ZXXMMSQZBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721905 "Beilstein Registry Number" xref: KEGG COMPOUND:25878-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C01489 "KEGG COMPOUND" is_a: CHEBI:24766 ! iditol relationship: is_enantiomer_of CHEBI:18202 ! L-iditol [Term] id: CHEBI:17460 name: lipoamide alt_id: CHEBI:14518 alt_id: CHEBI:25055 alt_id: CHEBI:6491 def: "A dithiolane that has formula C8H15NOS2." [] synonym: "5-(1,2-dithiolan-3-yl)pentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-lipoic acid amide" RELATED [ChemIDplus:] synonym: "C8H15NOS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FCCDDURTIIUXBY-JSGPKCTECT" RELATED InChIKey [ChEBI:] synonym: "lipoamide" EXACT [UniProt:] synonym: "Lipoamide" EXACT [KEGG COMPOUND:] synonym: "NC(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "Thioctamide" RELATED [ChemIDplus:] synonym: "Thioctic acid amide" RELATED [KEGG COMPOUND:] synonym: "vitamin N" RELATED [ChemIDplus:] xref: Beilstein:122470 "Beilstein Registry Number" xref: ChemIDplus:940-69-2 "CAS Registry Number" xref: Gmelin:1126642 "Gmelin Registry Number" xref: KEGG COMPOUND:940-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C00248 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:39192 ! dithiolanes [Term] id: CHEBI:17464 name: L-galactono-1,4-lactone alt_id: CHEBI:13106 alt_id: CHEBI:21297 alt_id: CHEBI:6221 def: "A galactonolactone that has formula C6H10O6." [] synonym: "(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZYCXMUPBBULW-NEEWWZBLBF" RELATED InChIKey [ChEBI:] synonym: "L-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1668-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C01115 "KEGG COMPOUND" is_a: CHEBI:24150 ! galactonolactone relationship: has_functional_parent CHEBI:37425 ! L-galactonic acid [Term] id: CHEBI:17465 name: phaseollidin hydrate alt_id: CHEBI:14775 alt_id: CHEBI:25949 alt_id: CHEBI:8045 def: "A benzofurochromene that has formula C20H22O5." [] synonym: "(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C20H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSSHIKBOZWMDTR-KXBFYZLABZ" RELATED InChIKey [ChEBI:] synonym: "Phaseollidin hydrate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05229 "KEGG COMPOUND" is_a: CHEBI:38834 ! benzofurochromene relationship: has_role CHEBI:26115 ! phytoalexin [Term] id: CHEBI:17466 name: GDP-D-mannuronate alt_id: CHEBI:13334 alt_id: CHEBI:21160 alt_id: CHEBI:5220 def: "A GDP-sugar that has formula C16H20N5O17P2." [] synonym: "C16H20N5O17P2" RELATED FORMULA [ChEBI:] synonym: "GDP-D-mannuronate" EXACT [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(D-mannopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1/fC16H20N5O17P2/h20H,17H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNBSDUDYNPJVCN-HPVUKWEMDZ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00976 "KEGG COMPOUND" is_a: CHEBI:21169 ! GDP-sugar relationship: is_conjugate_base_of CHEBI:21161 ! GDP-D-mannuronic acid [Term] id: CHEBI:17467 name: 4-(dimethylamino)phenylazoxybenzene alt_id: CHEBI:11941 alt_id: CHEBI:1772 def: "An azoxy compound that has formula C14H15N3O." [] synonym: "1-[4-(dimethylamino)phenyl]-2-phenyldiazene 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Dimethylamino)phenylazoxybenzene" EXACT [KEGG COMPOUND:] synonym: "C14H15N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ccc(cc1)\\N=[N+](/[O-])c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=AVLLFBZLCFQWSX-ICFOKQHNBK" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-4-(phenyl-ONN-azoxy)aniline" RELATED [ChEBI:] xref: KEGG COMPOUND:C04291 "KEGG COMPOUND" is_a: CHEBI:37390 ! azoxy compound [Term] id: CHEBI:17468 name: (4-bromophenylsulfanyl)pyruvate alt_id: CHEBI:12735 alt_id: CHEBI:22016 synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "C9H6BrO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1/fC9H6BrO3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJDFZNIKGFGPCR-WGUSRVMPCE" RELATED InChIKey [ChEBI:] synonym: "S-(4-Bromophenyl)-mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "S-(4-bromophenyl)sulfanylpyruvate" RELATED [ChEBI:] xref: KEGG COMPOUND:C04264 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: has_functional_parent CHEBI:3179 ! bromobenzene relationship: is_conjugate_base_of CHEBI:8934 ! (4-bromophenylsulfanyl)pyruvic acid [Term] id: CHEBI:17469 name: N-adenylylanthranilic acid alt_id: CHEBI:12588 alt_id: CHEBI:21667 alt_id: CHEBI:7244 synonym: "2-[N-(5'-adenylyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-O-{[(2-carboxyphenyl)amino](hydroxy)phosphoryl}adenosine" RELATED [IUPAC:] synonym: "C17H19N6O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t10-,12-,13-,16-/m1/s1/f/h22,26,28H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VRPRDYILQKJWNN-VOLZTFLWDN" RELATED InChIKey [ChEBI:] synonym: "N-Adenylylanthranilate" RELATED [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)Nc4ccccc4C(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03293 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid [Term] id: CHEBI:174690 name: clenbuterol def: "2-(tert-Butylamino)ethanol in which one of the hydrogens at position 1 is substituted by a 4-amino-3,5-dichlorophenyl group. A beta2-adrenergic agonist, it is used (as its hydrochloride salt) as a bronchodilator in the treatment of asthma. It is also a non-steroidal anabolic and metabolism accelerator, through a mechanism not well understood, and has been used illicitly in animal feeds to promote weight gain and to increase the muscle-to-fat body ratio of livestock." [] synonym: "(+-)-clenbuterol" RELATED [ChEBI:] synonym: "1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol" RELATED [ChEMBL:] synonym: "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol" RELATED [ChemIDplus:] synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol" RELATED [ChemIDplus:] synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "CLENBUTEROL" EXACT [ChEMBL:] synonym: "clenbuterol" RELATED INN [ChemIDplus:] synonym: "clenbuterolum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=STJMRWALKKWQGH-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:1076467 "Beilstein Registry Number" xref: ChemIDplus:37148-27-9 "CAS Registry Number" xref: DrugBank:DB01407 "DrugBank" xref: KEGG DRUG:37148-27-9 "CAS Registry Number" xref: KEGG DRUG:D07713 "KEGG DRUG" xref: Patent:US3536712 "Patent" is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35524 ! sympathomimetic agent [Term] id: CHEBI:17470 name: 2-O-caffeoylglucaric acid alt_id: CHEBI:11484 alt_id: CHEBI:1227 alt_id: CHEBI:19429 def: "A glucaric acid that has formula C15H16O11." [] synonym: "2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-caffeoylglucarate" RELATED [ChEBI:] synonym: "2-O-Caffeoylglucarate" RELATED [KEGG COMPOUND:] synonym: "C15H16O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=OMIXKOJEIRRAJW-UXXGUEEKDF" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03062 "KEGG COMPOUND" is_a: CHEBI:33797 ! glucaric acids relationship: has_functional_parent CHEBI:17301 ! glucaric acid [Term] id: CHEBI:17472 name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide alt_id: CHEBI:100245 alt_id: CHEBI:11264 alt_id: CHEBI:19060 alt_id: CHEBI:640 def: "A phenylpyridine that has formula C12H15NO." [] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [KEGG COMPOUND:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [ChEBI:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [UniProt:] synonym: "C12H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1([O-])CCC(=CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZVSMNOAJGWONA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04731 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:26921 ! tetrahydropyridine is_a: CHEBI:38189 ! pyridine N-oxides is_a: CHEBI:38193 ! phenylpyridine [Term] id: CHEBI:17474 name: estrone 3-sulfate alt_id: CHEBI:14221 alt_id: CHEBI:146085 alt_id: CHEBI:157291 alt_id: CHEBI:157472 alt_id: CHEBI:186933 alt_id: CHEBI:23972 alt_id: CHEBI:331035 alt_id: CHEBI:401078 alt_id: CHEBI:4871 alt_id: CHEBI:585955 alt_id: CHEBI:606549 def: "A steroid sulfate that has formula C18H22O5S." [] synonym: "17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "C18H22O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Estrone 3-sulfate" EXACT [KEGG COMPOUND:] synonym: "estrone hydrogen sulfate" RELATED [ChemIDplus:] synonym: "estrone sulfate" RELATED [ChemIDplus:] synonym: "estrone sulphate" RELATED [ChemIDplus:] synonym: "InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKKFKPJIXZFSSB-WVUOJNEIDN" RELATED InChIKey [ChEBI:] xref: Beilstein:2399598 "Beilstein Registry Number" xref: ChemIDplus:481-97-0 "CAS Registry Number" xref: KEGG COMPOUND:C02538 "KEGG COMPOUND" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:17263 ! estrone [Term] id: CHEBI:17475 name: aminomalonic acid alt_id: CHEBI:13770 alt_id: CHEBI:22513 alt_id: CHEBI:2656 alt_id: CHEBI:42453 def: "An amino dicarboxylic acid that has formula C3H5NO4." [] synonym: "Aminomalonate" RELATED [KEGG COMPOUND:] synonym: "aminopropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JINBYESILADKFW-AOTPWWKUCF" RELATED InChIKey [ChEBI:] synonym: "NC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00872 "KEGG COMPOUND" is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:30794 ! malonic acid [Term] id: CHEBI:17476 name: 1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:11234 alt_id: CHEBI:12681 alt_id: CHEBI:18998 alt_id: CHEBI:21931 alt_id: CHEBI:26021 alt_id: CHEBI:7665 is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:17477 name: uracil-5-carboxylic acid alt_id: CHEBI:15289 alt_id: CHEBI:27211 alt_id: CHEBI:27212 alt_id: CHEBI:9883 def: "A pyrimidinemonocarboxylic acid that has formula C5H4N2O4." [] synonym: "2,4-Dihydroxy-5-pyrimidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxyuracil" RELATED [ChemIDplus:] synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXYAAVBXHKCJJB-BZTMKREHCD" RELATED InChIKey [ChEBI:] synonym: "Isoorotic acid" RELATED [ChemIDplus:] synonym: "OC(=O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Steviolbioside" RELATED [ChemIDplus:] synonym: "Uracil 5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "uracil 5-carboxylic acid" RELATED [UniProt:] synonym: "Uracil 5-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Uracil-5-carboxylic acid" EXACT [ChemIDplus:] xref: KEGG COMPOUND:23945-44-0 "CAS Registry Number" xref: KEGG COMPOUND:C03030 "KEGG COMPOUND" is_a: CHEBI:26447 ! pyrimidinemonocarboxylic acid relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:17478 name: aldehyde alt_id: CHEBI:13432 alt_id: CHEBI:13753 alt_id: CHEBI:13805 alt_id: CHEBI:13806 alt_id: CHEBI:22291 alt_id: CHEBI:2554 alt_id: CHEBI:8750 def: "A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group." [] synonym: "[H]C([*])=O" RELATED SMILES [ChEBI:] synonym: "aldehido" RELATED [ChEBI:] synonym: "aldehidos" RELATED [ChEBI:] synonym: "Aldehyd" RELATED [ChEBI:] synonym: "aldehyde" EXACT [ChEBI:] synonym: "Aldehyde" EXACT [KEGG COMPOUND:] synonym: "aldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydes" RELATED [ChEBI:] synonym: "aldehydes" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydum" RELATED [ChEBI:] synonym: "CHOR" RELATED FORMULA [KEGG COMPOUND:] synonym: "RC(=O)H" RELATED [IUPAC:] xref: KEGG COMPOUND:C00071 "KEGG COMPOUND" is_a: CHEBI:36586 ! carbonyl compound relationship: has_part CHEBI:42485 ! formyl group [Term] id: CHEBI:17479 name: enol-oxaloacetate alt_id: CHEBI:12810 alt_id: CHEBI:23910 synonym: "(2Z)-2-hydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyethylenedicarboxylate" RELATED [KEGG COMPOUND:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "enol-oxaloacetate" EXACT [UniProt:] synonym: "hydroxyfumarate" RELATED [ChEBI:] synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-/fC4H2O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYVPFMHMJIBHE-HKIABHRCDJ" RELATED InChIKey [ChEBI:] synonym: "O\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3942454 "Beilstein Registry Number" xref: ChEBI:C02606 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36180 ! butenedioate relationship: is_conjugate_acid_of CHEBI:28394 ! enol-oxaloacetic acid [Term] id: CHEBI:17482 name: L-cystathionine alt_id: CHEBI:13093 alt_id: CHEBI:21259 alt_id: CHEBI:6205 def: "A cystathionine that has formula C7H14N2O4S." [] synonym: "(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILRYLPWNYFXEMH-VNMDXTDFDT" RELATED InChIKey [ChEBI:] synonym: "L-(+)-Cystathionine" RELATED [ChemIDplus:] synonym: "L-cystathionine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Cystathionine" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(beta-amino-beta-carboxyethyl)homocysteine" RELATED [ChEBI:] xref: KEGG COMPOUND:56-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C02291 "KEGG COMPOUND" is_a: CHEBI:17755 ! cystathionine [Term] id: CHEBI:17483 name: alpha-N-acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group alt_id: CHEBI:10314 alt_id: CHEBI:12291 alt_id: CHEBI:22436 synonym: "5-acetamido-3,5-dideoxy-L-glycero-alpha-L-altro-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" RELATED [UniProt:] synonym: "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "C28H45N2O21" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04887 "KEGG COMPOUND" is_a: CHEBI:22778 ! beta-D-galactosyl groups [Term] id: CHEBI:17484 name: benzyl isothiocyanate alt_id: CHEBI:13889 alt_id: CHEBI:184641 alt_id: CHEBI:22745 alt_id: CHEBI:3054 def: "An isothiocyanate that has formula C8H7NS." [] synonym: "(isothiocyanatomethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-isothiocyanatotoluene" RELATED [NIST Chemistry WebBook:] synonym: "Benzyl isothiocyanate" EXACT [KEGG COMPOUND:] synonym: "Benzylsenfoel" RELATED [NIST Chemistry WebBook:] synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MDKCFLQDBWCQCV-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Isothiocyanic acid, benzyl ester" RELATED [NIST Chemistry WebBook:] synonym: "S=C=NCc1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:386135 "Beilstein Registry Number" xref: ChemIDplus:622-78-6 "CAS Registry Number" xref: KEGG COMPOUND:622-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C03098 "KEGG COMPOUND" xref: NIST Chemistry WebBook:622-78-6 "CAS Registry Number" is_a: CHEBI:52221 ! isothiocyanate relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:17485 name: homocystine alt_id: CHEBI:14409 alt_id: CHEBI:24611 alt_id: CHEBI:451289 alt_id: CHEBI:5752 def: "A member of the homocystines that has formula C8H16N2O4S2." [] synonym: "4,4'-disulfanediylbis(2-aminobutanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dithiobis(2-aminobutyric acid)" RELATED [KEGG COMPOUND:] synonym: "4,4'-dithiobis(2-aminobutyric acid)" RELATED [ChEBI:] synonym: "C8H16N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Homocystine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTVZLYBCZNMWCF-KZZMUEETCB" RELATED InChIKey [ChEBI:] synonym: "NC(CCSSCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:462-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C01817 "KEGG COMPOUND" is_a: CHEBI:24612 ! homocystines [Term] id: CHEBI:17486 name: (S)-atropine alt_id: CHEBI:13124 alt_id: CHEBI:21331 alt_id: CHEBI:6247 def: "An atropine that has formula C17H23NO3." [] synonym: "(-)-atropine" RELATED [ChemIDplus:] synonym: "(-)-hyoscyamine" RELATED [ChemIDplus:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-hyoscyamine" RELATED [ChemIDplus:] synonym: "[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester" RELATED [NIST Chemistry WebBook:] synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Daturine" RELATED [KEGG COMPOUND:] synonym: "Duboisine" RELATED [KEGG COMPOUND:] synonym: "hyoscyamine" RELATED [KEGG DRUG:] synonym: "InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKUNBYITZUJHSG-FXUDXRNXBK" RELATED InChIKey [ChEBI:] synonym: "l-hyoscyamine" RELATED [ChemIDplus:] synonym: "L-Hyoscyamine" RELATED [KEGG COMPOUND:] synonym: "L-Tropine tropate" RELATED [KEGG COMPOUND:] synonym: "tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tropine, (-)-tropate" RELATED [NIST Chemistry WebBook:] xref: Beilstein:91259 "Beilstein Registry Number" xref: ChemIDplus:101-31-5 "CAS Registry Number" xref: KEGG COMPOUND:101-31-5 "CAS Registry Number" xref: KEGG COMPOUND:C02046 "KEGG COMPOUND" xref: KEGG DRUG:D00147 "KEGG DRUG" xref: NIST Chemistry WebBook:101-31-5 "CAS Registry Number" is_a: CHEBI:16684 ! atropine relationship: has_functional_parent CHEBI:30766 ! (S)-tropic acid [Term] id: CHEBI:17488 name: scopoletin alt_id: CHEBI:15067 alt_id: CHEBI:210840 alt_id: CHEBI:26611 alt_id: CHEBI:9057 synonym: "6-Methoxy-7-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "6-Methylesculetin" RELATED [ChemIDplus:] synonym: "6-O-Methylesculetin" RELATED [ChemIDplus:] synonym: "7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "7-hydroxy-6-methoxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-6-methoxycoumarin" RELATED [ChEBI:] synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2ccc(=O)oc2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RODXRVNMMDRFIK-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Scopoletin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:92-61-5 "CAS Registry Number" xref: KEGG COMPOUND:C01752 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27510 ! umbelliferone [Term] id: CHEBI:17489 name: 3',5'-cyclic AMP alt_id: CHEBI:11673 alt_id: CHEBI:1325 alt_id: CHEBI:19827 alt_id: CHEBI:264739 alt_id: CHEBI:41588 def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O6P." [] synonym: "(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide" RELATED [PDBeChem:] synonym: "3',5'-Cyclic AMP" EXACT [KEGG COMPOUND:] synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [NIST Chemistry WebBook:] synonym: "Adenosine 3',5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "cAMP" RELATED [KEGG COMPOUND:] synonym: "Cyclic adenylic acid" RELATED [KEGG COMPOUND:] synonym: "Cyclic AMP" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVOMOUWHDPKRLL-BJEHYBLCDS" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:52645 "Beilstein Registry Number" xref: ChemIDplus:60-92-4 "CAS Registry Number" xref: DrugBank:DB02527 "DrugBank" xref: KEGG COMPOUND:60-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C00575 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-92-4 "CAS Registry Number" xref: PDBeChem:CMP "PDBeChem" is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide [Term] id: CHEBI:17490 name: L-palmitoylcarnitine alt_id: CHEBI:13150 alt_id: CHEBI:21369 alt_id: CHEBI:6281 def: "A O-acylcarnitine that has formula C23H45NO4." [] synonym: "(3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate" RELATED [IUPAC:] synonym: "C23H45NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOMRRQXKHMYMOC-NRFANRHFBE" RELATED InChIKey [ChEBI:] synonym: "L-palmitoyl-L-carnitine" RELATED [ChEBI:] synonym: "L-Palmitoylcarnitine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:18877-64-0 "CAS Registry Number" xref: KEGG COMPOUND:C02990 "KEGG COMPOUND" is_a: CHEBI:17387 ! O-acylcarnitine [Term] id: CHEBI:17494 name: CDP-4-dehydro-6-deoxy-D-glucose alt_id: CHEBI:13262 alt_id: CHEBI:20863 alt_id: CHEBI:3264 synonym: "C15H23N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "CDP-4-dehydro-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "cytidine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1/f/h25,27H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PUBYMNIINUUJLL-QZWRQNDVDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01219 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 ! CDP-D-glucose [Term] id: CHEBI:17495 name: cholesteryl beta-D-glucoside alt_id: CHEBI:13984 alt_id: CHEBI:23209 alt_id: CHEBI:3664 def: "A sterol 3-beta-D-glucoside that has formula C33H56O6." [] synonym: "(3beta)-cholest-5-en-3-yl D-glucopyranoside" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C33H56O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholest-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholesterol glucoside" RELATED [ChemIDplus:] synonym: "Cholesteryl glucoside" RELATED [ChemIDplus:] synonym: "Cholesteryl-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSMCJUNYLQOAIM-UQBZCTSOBL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26671-80-7 "CAS Registry Number" xref: KEGG COMPOUND:C03855 "KEGG COMPOUND" is_a: CHEBI:37424 ! sterol 3-beta-D-glucoside relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:17497 name: glycolic acid alt_id: CHEBI:24390 alt_id: CHEBI:42865 alt_id: CHEBI:519574 alt_id: CHEBI:5475 def: "A 2-hydroxy monocarboxylic acid that has formula C2H4O3." [] synonym: "C2H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycolic acid" EXACT [KEGG COMPOUND:] synonym: "GLYCOLIC ACID" EXACT [PDBeChem:] synonym: "hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMRFAOFKBGASW-JLSKMEETCI" RELATED InChIKey [ChEBI:] synonym: "OCC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:79-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C00160 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050148 "LIPID MAPS instance" xref: PDBeChem:GOA "PDBeChem" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:29805 ! glycolate [Term] id: CHEBI:17499 name: hydrogen donor alt_id: CHEBI:13233 alt_id: CHEBI:15018 alt_id: CHEBI:8785 def: "A molecular entity that can undergo oxidation by the loss of hydrogen atom(s)." [] synonym: "AH2" RELATED [UniProt:] synonym: "AH2" RELATED [KEGG COMPOUND:] synonym: "Reduced acceptor" RELATED [KEGG COMPOUND:] synonym: "RH2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00030 "KEGG COMPOUND" is_a: CHEBI:15022 ! electron donor [Term] id: CHEBI:17500 name: 7alpha-hydroxycholesterol alt_id: CHEBI:12263 alt_id: CHEBI:13980 alt_id: CHEBI:20801 alt_id: CHEBI:2293 alt_id: CHEBI:601330 def: "An oxysterol that has formula C27H46O2." [] synonym: "7alpha-hydroxy-cholesterol" RELATED [LIPID MAPS:] synonym: "7alpha-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,7alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholest-5-ene-3beta,7alpha-diol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYXZMSRRJOYLLO-RVOWOUOIBF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:566-26-7 "CAS Registry Number" xref: KEGG COMPOUND:C03594 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010013 "LIPID MAPS instance" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:17501 name: 3,3'-dimethoxystilbene-4,4'-diol alt_id: CHEBI:11140 alt_id: CHEBI:18868 alt_id: CHEBI:486 def: "A stilbenol that has formula C16H16O4." [] synonym: "1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "2,2'-dimethoxy-4,4'-(ethene-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:] synonym: "[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C16H16O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPXJFAYGYIGRU-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:2057036 "Beilstein Registry Number" xref: KEGG COMPOUND:C04547 "KEGG COMPOUND" is_a: CHEBI:36027 ! stilbenol relationship: has_functional_parent CHEBI:34368 ! stilbene-4,4'-diol [Term] id: CHEBI:17502 name: 2-methylpropanal oxime alt_id: CHEBI:11625 alt_id: CHEBI:1210 alt_id: CHEBI:19708 def: "An aldoxime that has formula C4H9NO." [] synonym: "1-(hydroxyimino)-2-methylpropane" RELATED [ChEBI:] synonym: "2-methyl-1-propanal oxime" RELATED [ChemIDplus:] synonym: "2-Methylpropanal oxime" EXACT [KEGG COMPOUND:] synonym: "[H]C(=NO)C(C)C" RELATED SMILES [ChEBI:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SYJPAKDNFZLSMV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "isobutanal oxime" RELATED [NIST Chemistry WebBook:] synonym: "isobutylaldoxime" RELATED [NIST Chemistry WebBook:] synonym: "Isobutyraldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "N-hydroxy-2-methylpropanimine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1209325 "Beilstein Registry Number" xref: ChemIDplus:151-00-8 "CAS Registry Number" xref: Gmelin:217530 "Gmelin Registry Number" xref: KEGG COMPOUND:151-00-8 "CAS Registry Number" xref: KEGG COMPOUND:C03219 "KEGG COMPOUND" xref: NIST Chemistry WebBook:151-00-8 "CAS Registry Number" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:17503 name: N-acyl-D-glutamates(2-) alt_id: CHEBI:12478 alt_id: CHEBI:7228 synonym: "[O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6NO5R" RELATED FORMULA [ChEBI:] synonym: "N-Acyl-D-glutamate" RELATED [KEGG COMPOUND:] synonym: "N-acyl-D-glutamate(2-)" RELATED [ChEBI:] xref: KEGG COMPOUND:C06379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29989 ! D-glutamate(2-) relationship: is_conjugate_base_of CHEBI:49084 ! N-acyl-D-glutamates(1-) [Term] id: CHEBI:17504 name: 1-O-acyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11226 alt_id: CHEBI:11605 alt_id: CHEBI:11606 alt_id: CHEBI:17896 alt_id: CHEBI:18991 alt_id: CHEBI:18996 alt_id: CHEBI:52561 alt_id: CHEBI:587 alt_id: CHEBI:591 synonym: "1-acyl-2-lyso-phosphatidylcholine" RELATED [SUBMITTER:] synonym: "1-Acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "1-Acyl-sn-glycerol-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "2-Lysolecithin" RELATED [KEGG COMPOUND:] synonym: "2-Lysophosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "alpha-Acylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "C9H20NO7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] synonym: "LPC" RELATED [SUBMITTER:] xref: KEGG COMPOUND:C04230 "KEGG COMPOUND" is_a: CHEBI:11230 ! 1-O-acylglycerophosphocholine relationship: is_conjugate_acid_of CHEBI:58168 ! 1-O-acyl-sn-glycero-3-phosphocholine betaine [Term] id: CHEBI:17505 name: alpha-D-galactosyl-(1->3)-1D-myo-inositol alt_id: CHEBI:11203 alt_id: CHEBI:11204 alt_id: CHEBI:11212 alt_id: CHEBI:11213 alt_id: CHEBI:18983 alt_id: CHEBI:689 synonym: "1-alpha-D-Galactosyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1-O-alpha-D-Galactosyl-D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactosyl-(1->3)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Galactinol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCWMRQDBPZKXKG-DXNLKLAMBS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01235 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:17506 name: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate alt_id: CHEBI:11465 alt_id: CHEBI:19415 alt_id: CHEBI:976 def: "A galactosylglycerol phosphate that has formula C9H19O11P." [] synonym: "(2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate" EXACT [ChEBI:] synonym: "[H][C@@](CO)(COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PLJAVYDLNJODGD-IKSJIOBUDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04641 "KEGG COMPOUND" is_a: CHEBI:24167 ! galactosylglycerol phosphate [Term] id: CHEBI:17507 name: psychosine sulfate alt_id: CHEBI:14967 alt_id: CHEBI:26371 alt_id: CHEBI:8620 def: "A sulfoglycosphingolipid that has formula C24H47NO10S." [] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 6-O-sulfo-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H47NO10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIEYIJKBVSNMMH-LUQHBPGQDZ" RELATED InChIKey [ChEBI:] synonym: "Psychosine sulfate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02744 "KEGG COMPOUND" is_a: CHEBI:36477 ! sulfoglycosphingolipid relationship: has_functional_parent CHEBI:16874 ! psychosine [Term] id: CHEBI:17508 name: 7,8-dihydroxykynurenic acid alt_id: CHEBI:12247 alt_id: CHEBI:20771 alt_id: CHEBI:2253 def: "A quinolinemonocarboxylic acid that has formula C10H7NO5." [] synonym: "4,7,8-trihydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydroxykynurenate" RELATED [KEGG COMPOUND:] synonym: "C10H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=TYPRWJJYCBNAQC-YENFCIRVCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(O)c2ccc(O)c(O)c2n1" RELATED SMILES [ChEBI:] xref: Beilstein:407716 "Beilstein Registry Number" xref: KEGG COMPOUND:C01111 "KEGG COMPOUND" is_a: CHEBI:26512 ! quinolinemonocarboxylic acid relationship: has_functional_parent CHEBI:18344 ! kynurenic acid [Term] id: CHEBI:17509 name: 5'-S-methyl-5'-thioadenosine alt_id: CHEBI:12055 alt_id: CHEBI:12064 alt_id: CHEBI:12771 alt_id: CHEBI:129586 alt_id: CHEBI:14605 alt_id: CHEBI:1966 alt_id: CHEBI:1986 alt_id: CHEBI:20491 alt_id: CHEBI:20494 alt_id: CHEBI:44181 def: "A thioadenosine that has formula C11H15N5O3S." [] synonym: "5'-deoxy-5'-(methylsulfanyl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Deoxy-5'-(methylthio)adenosine" RELATED [KEGG COMPOUND:] synonym: "5'-Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "5-Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [ChEBI:] synonym: "C11H15N5O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WUUGFSXJNOTRMR-FFRSRSAODJ" RELATED InChIKey [ChEBI:] synonym: "Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "MTA" RELATED [KEGG COMPOUND:] synonym: "S-Methyl-5'-thioadenosine" RELATED [KEGG COMPOUND:] synonym: "Thiomethyladenosine" RELATED [KEGG COMPOUND:] xref: Beilstein:42420 "Beilstein Registry Number" xref: KEGG COMPOUND:2457-80-9 "CAS Registry Number" xref: KEGG COMPOUND:C00170 "KEGG COMPOUND" is_a: CHEBI:26953 ! thioadenosine [Term] id: CHEBI:1751 name: chromotropic acid alt_id: CHEBI:341009 def: "A naphthalenediol that has formula C10H8O8S2." [] synonym: "4,5-Dihydroxynaphthalene-2,7-disulfonic acid" RELATED [KEGG COMPOUND:] synonym: "4,5-dihydroxynaphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chromotropic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/f/h13,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HLVXFWDLRHCZEI-JHVZOGCYCH" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1827764 "Beilstein Registry Number" xref: ChemIDplus:148-25-4 "CAS Registry Number" xref: KEGG COMPOUND:148-25-4 "CAS Registry Number" xref: KEGG COMPOUND:C11323 "KEGG COMPOUND" is_a: CHEBI:23783 ! naphthalenediols is_a: CHEBI:36336 ! naphthalenesulfonic acid relationship: has_role CHEBI:47867 ! indicator [Term] id: CHEBI:17510 name: dTDP-D-fucose alt_id: CHEBI:10521 alt_id: CHEBI:14085 alt_id: CHEBI:23550 def: "A dTDP-sugar that has formula C16H26N2O15P2." [] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "dTDP-D-fucose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-MSOSZUANDO" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C07277 "KEGG COMPOUND" is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:17511 name: 1-O-(3-O-L-alanylphosphatidyl)glycerol alt_id: CHEBI:11749 alt_id: CHEBI:1613 alt_id: CHEBI:19947 is_a: CHEBI:17517 ! phosphatidylglycerol [Term] id: CHEBI:17512 name: methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside alt_id: CHEBI:14594 alt_id: CHEBI:25262 alt_id: CHEBI:6862 def: "A beta-D-galactoside that has formula C13H24O10." [] synonym: "C13H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUPSABSQBFCIOU-IBVRSMRABR" RELATED InChIKey [ChEBI:] synonym: "methyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04698 "KEGG COMPOUND" is_a: CHEBI:28034 ! beta-D-galactoside is_a: CHEBI:35319 ! O-glycosylglycoside [Term] id: CHEBI:17513 name: reduced ferredoxin alt_id: CHEBI:15024 alt_id: CHEBI:8792 synonym: "Reduced ferredoxin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00138 "KEGG COMPOUND" is_a: CHEBI:5017 ! ferredoxin [Term] id: CHEBI:17514 name: cyanide alt_id: CHEBI:14038 alt_id: CHEBI:3969 alt_id: CHEBI:411372 alt_id: CHEBI:41780 def: "A pseudohalide anion that has formula CN." [] synonym: "[C-]#N" RELATED SMILES [ChEBI:] synonym: "CN" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(-)" RELATED [IUPAC:] synonym: "CN-" RELATED [KEGG COMPOUND:] synonym: "Cyanide" EXACT [ChEBI:] synonym: "cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanide" EXACT [UniProt:] synonym: "Cyanide" EXACT [KEGG COMPOUND:] synonym: "CYANIDE ION" RELATED [PDBeChem:] synonym: "InChI=1/CN/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFXPMWWXUTWYJX-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Prussiate" RELATED [KEGG COMPOUND:] synonym: "Zyanid" RELATED [ChEBI:] xref: Beilstein:1900509 "Beilstein Registry Number" xref: ChemIDplus:57-12-5 "CAS Registry Number" xref: Gmelin:89 "Gmelin Registry Number" xref: KEGG COMPOUND:57-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C00177 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-12-5 "CAS Registry Number" xref: PDBeChem:CYN "PDBeChem" is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:38501 ! cytochrome-c oxidase inhibitor relationship: is_conjugate_base_of CHEBI:18407 ! hydrogen cyanide relationship: is_conjugate_base_of CHEBI:36856 ! hydrogen isocyanide [Term] id: CHEBI:17515 name: L-gamma-glutamyl-L-cysteine alt_id: CHEBI:10566 alt_id: CHEBI:10570 alt_id: CHEBI:12400 alt_id: CHEBI:12404 alt_id: CHEBI:24185 alt_id: CHEBI:24194 alt_id: CHEBI:39975 alt_id: CHEBI:613166 def: "A gamma-glutamylcysteine that has formula C8H14N2O5S." [] synonym: "5-L-Glutamyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "C8H14N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-Glu-Cys" RELATED [ChEBI:] synonym: "gamma-Glutamylcysteine" RELATED [KEGG COMPOUND:] synonym: "gamma-L-Glutamyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "Glu(-Cys)" RELATED [JCBN:] synonym: "InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RITKHVBHSGLULN-YDMOGNLRDR" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gamma-Glutamylcysteine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:686-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C00669 "KEGG COMPOUND" is_a: CHEBI:24195 ! gamma-glutamylcysteine [Term] id: CHEBI:17516 name: but-1-ene-1,2,4-tricarboxylic acid alt_id: CHEBI:13920 alt_id: CHEBI:22935 alt_id: CHEBI:3226 def: "A tricarboxylic acid that has formula C7H8O6." [] synonym: "(1Z)-but-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "But-1-ene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-homoaconitic acid" RELATED [UniProt:] synonym: "Homo-cis-aconitate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJYPZFUWWJSAKC-ANUQIFAMDG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04002 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:17517 name: phosphatidylglycerol alt_id: CHEBI:14804 alt_id: CHEBI:26032 alt_id: CHEBI:26033 alt_id: CHEBI:8130 synonym: "phosphatidylglycerol" EXACT [UniProt:] synonym: "phosphatidylglycerols" RELATED [ChEBI:] is_a: CHEBI:24360 ! glycerophosphoglycerols [Term] id: CHEBI:17519 name: N-methyl-L-alanine alt_id: CHEBI:12516 alt_id: CHEBI:21751 alt_id: CHEBI:43883 alt_id: CHEBI:7309 def: "A methyl-L-alanine that has formula C4H9NO2." [] synonym: "(2S)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-methylaminopropanoic acid" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDFAOVXKHJXLEI-KIBXGKIZDV" RELATED InChIKey [ChEBI:] synonym: "N-methyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-L-alanine" EXACT [KEGG COMPOUND:] synonym: "N-Methylalanine" RELATED [ChemIDplus:] xref: ChemIDplus:3913-67-5 "CAS Registry Number" xref: KEGG COMPOUND:3913-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C02721 "KEGG COMPOUND" is_a: CHEBI:25264 ! methyl-L-alanine [Term] id: CHEBI:17520 name: phenylthioacetohydroximic acid alt_id: CHEBI:14785 alt_id: CHEBI:26011 alt_id: CHEBI:8106 def: "An acetohydroximate that has formula C8H9NOS." [] synonym: "C8H9NOS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/f/h11H/b9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=IHTJGIKQNHDTSX-XBMCCBIUDZ" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-2-phenylethanimidothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O\\N=C(/S)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenylthioacetohydroximate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03719 "KEGG COMPOUND" is_a: CHEBI:22179 ! acetohydroximates [Term] id: CHEBI:17521 name: (-)-quinic acid alt_id: CHEBI:26492 alt_id: CHEBI:603072 alt_id: CHEBI:605674 alt_id: CHEBI:8715 def: "A quinic acid that has formula C7H12O6." [] synonym: "(-)-Quinic acid" EXACT [IUBMB:] synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chinic acid" RELATED [KEGG COMPOUND:] synonym: "D-Quinic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAWZDTNXLSGCEK-CIILJELYDB" RELATED InChIKey [ChEBI:] synonym: "Kinic acid" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Quinic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:2212412 "Beilstein Registry Number" xref: ChemIDplus:77-95-2 "CAS Registry Number" xref: KEGG COMPOUND:77-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C00296 "KEGG COMPOUND" is_a: CHEBI:26493 ! quinic acid relationship: is_conjugate_acid_of CHEBI:29751 ! (-)-quinate relationship: is_enantiomer_of CHEBI:36124 ! (+)-quinic acid [Term] id: CHEBI:17522 name: alditol alt_id: CHEBI:13754 alt_id: CHEBI:22298 alt_id: CHEBI:2556 def: "Acyclic polyols having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group)." [] synonym: "Alditol" EXACT [KEGG COMPOUND:] synonym: "alditols" RELATED [ChEBI:] synonym: "C2H6O2(CH2O)n" RELATED FORMULA [ChEBI:] synonym: "C3H8O3" RELATED FORMULA [ChEBI:] synonym: "Glycitol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEDCQBHIVMGVHV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Sugar alcohol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00717 "KEGG COMPOUND" is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:17524 name: 6-alkylaminopurine alt_id: CHEBI:12667 alt_id: CHEBI:21880 alt_id: CHEBI:7413 synonym: "6-alkylaminopurines" RELATED [ChEBI:] synonym: "C5H4N5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N6-Alkylaminopurine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02860 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:17525 name: testolic acid alt_id: CHEBI:15212 alt_id: CHEBI:26881 alt_id: CHEBI:9459 def: "A seco-androstane that has formula C19H28O4." [] synonym: "13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUJXIPRPXRPTP-VJIGRELXDP" RELATED InChIKey [ChEBI:] synonym: "Testolate" RELATED [KEGG COMPOUND:] synonym: "testolic acid" EXACT [UniProt:] xref: KEGG COMPOUND:C01618 "KEGG COMPOUND" is_a: CHEBI:26616 ! seco-androstane [Term] id: CHEBI:17526 name: 1-phosphatidyl-1D-myo-inositol 4-phosphate alt_id: CHEBI:11289 alt_id: CHEBI:19085 alt_id: CHEBI:675 synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol 4-monophosphate" RELATED [ChEBI:] synonym: "1-phosphatidyl-1D-myo-inositol 4-phosphate" EXACT [UniProt:] synonym: "1-Phosphatidyl-1D-myo-inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Phosphatidylinositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "PtdIns-4-P" RELATED [JCBN:] synonym: "PtdIns4P" RELATED [JCBN:] xref: KEGG COMPOUND:C01277 "KEGG COMPOUND" is_a: CHEBI:37530 ! phosphatidylinositol 4-phosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: is_conjugate_acid_of CHEBI:58178 ! 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) [Term] id: CHEBI:17527 name: 1,2,3,6-tetrakis-O-galloyl-beta-D-glucose alt_id: CHEBI:11134 alt_id: CHEBI:18858 alt_id: CHEBI:481 alt_id: CHEBI:584793 alt_id: CHEBI:605308 def: "A galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions." [] synonym: "1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,6-tetrakis-O-galloyl-beta-D-glucose" EXACT [ChEBI:] synonym: "1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C34H28O22" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RATQVALKDAUZBW-XPMKZLBQBU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:3584855 "Beilstein Registry Number" xref: KEGG COMPOUND:C04516 "KEGG COMPOUND" is_a: CHEBI:24183 ! galloyl beta-D-glucose [Term] id: CHEBI:17528 name: all-trans-hexaprenyl diphosphate alt_id: CHEBI:10192 alt_id: CHEBI:12779 alt_id: CHEBI:22343 def: "A hexaprenyl diphosphate that has formula C30H52O7P2." [] synonym: "(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate" RELATED [ChEBI:] synonym: "all-trans-Hexaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "all-trans-hexaprenyl diphosphate" EXACT [ChEBI:] synonym: "C30H52O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+/f/h31-32,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFSMHKFTZROKJ-SVGBHJCXDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01230 "KEGG COMPOUND" is_a: CHEBI:53047 ! hexaprenyl diphosphate [Term] id: CHEBI:17529 name: kievitone hydrate alt_id: CHEBI:14494 alt_id: CHEBI:24985 alt_id: CHEBI:6136 def: "An isoflavanone that has formula C20H22O7." [] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QISUKJAAXYVLMA-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Kievitone hydrate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:62682-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C02549 "KEGG COMPOUND" is_a: CHEBI:38741 ! isoflavanones [Term] id: CHEBI:17530 name: L-arogenic acid alt_id: CHEBI:13081 alt_id: CHEBI:21238 alt_id: CHEBI:6190 def: "An arogenic acid that has formula C10H13NO5." [] synonym: "1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "C10H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIEILDYWGANZNH-LRFMCVBMDV" RELATED InChIKey [ChEBI:] synonym: "L-Arogenate" RELATED [KEGG COMPOUND:] synonym: "L-Arogenic acid" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Pretyrosine" RELATED [KEGG COMPOUND:] xref: Beilstein:4458841 "Beilstein Registry Number" xref: KEGG COMPOUND:53078-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C00826 "KEGG COMPOUND" is_a: CHEBI:21239 ! arogenic acid [Term] id: CHEBI:17531 name: trans-beta-D-glucosyl-2-hydroxycinnamic acid alt_id: CHEBI:10736 alt_id: CHEBI:12877 alt_id: CHEBI:27071 alt_id: CHEBI:468971 def: "A glucosyl hydroxycinnamic acid that has formula C15H18O8." [] synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucosyl-2-coumarate" RELATED [KEGG COMPOUND:] synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVRIYIMNJGULCZ-CFJVCHCFDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "trans-beta-D-Glucosyl-2-hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate" RELATED [ChEBI:] xref: KEGG COMPOUND:C05158 "KEGG COMPOUND" is_a: CHEBI:24282 ! glucosyl hydroxycinnamic acid [Term] id: CHEBI:17532 name: (S)-6-hydroxynicotine alt_id: CHEBI:12410 alt_id: CHEBI:18763 alt_id: CHEBI:409 def: "A 6-hydroxynicotine that has formula C10H14N2O." [] synonym: "(S)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" RELATED [UM-BBD:] synonym: "(S)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" RELATED [UM-BBD:] synonym: "(S)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:] synonym: "5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCCN1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-IIRYSFAPDS" RELATED InChIKey [ChEBI:] synonym: "l-6-hydroxynicotine" RELATED [UM-BBD:] xref: Beilstein:7870799 "Beilstein Registry Number" xref: KEGG COMPOUND:C01056 "KEGG COMPOUND" xref: UM-BBD:c0471 "UM-BBD compID" is_a: CHEBI:24729 ! 6-hydroxynicotine relationship: has_functional_parent CHEBI:17688 ! (S)-nicotine relationship: is_enantiomer_of CHEBI:18226 ! (R)-6-hydroxynicotine [Term] id: CHEBI:17533 name: N-acetyl-L-glutamic acid alt_id: CHEBI:21552 alt_id: CHEBI:44335 alt_id: CHEBI:7150 def: "A N-acyl-L-glutamic acid that has formula C7H11NO5." [] synonym: "(2S)-2-acetamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)pentanedioic acid" RELATED [ChEBI:] synonym: "acetylglutamic acid" RELATED [ChEBI:] synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMMMVDNIPUKGG-OVDXSNPMDB" RELATED InChIKey [ChEBI:] synonym: "L-N-acetylglutamic acid" RELATED [ChemIDplus:] synonym: "N-ACETYL-L-GLUTAMATE" RELATED [PDBeChem:] synonym: "N-Acetyl-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-L-glutamic acid" EXACT [PDBeChem:] xref: ChemIDplus:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C00624 "KEGG COMPOUND" xref: PDBeChem:NLG "PDBeChem" is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:21650 ! N-acyl-L-glutamic acid relationship: is_conjugate_acid_of CHEBI:21549 ! N-acetyl-L-glutamate(1-) [Term] id: CHEBI:17534 name: 6-amino-2-oxohexanoic acid alt_id: CHEBI:12205 alt_id: CHEBI:20701 alt_id: CHEBI:2170 def: "An epsilon-amino acid that has formula C6H11NO3." [] synonym: "2-Oxo-6-aminocaproate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-6-aminocaproate" RELATED [ChEBI:] synonym: "6-Amino-2-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "6-amino-2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-amino-2-oxohexanoic acid" EXACT [UniProt:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWENQMVPLJAMAE-BGGKNDAXCI" RELATED InChIKey [ChEBI:] synonym: "NCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1756646 "Beilstein Registry Number" xref: KEGG COMPOUND:C03239 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:35958 ! epsilon-amino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:17535 name: L-arabinopyranose alt_id: CHEBI:21232 alt_id: CHEBI:6181 def: "The six-membered ring form of L-arabinose." [] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-HWQSCIPKBN" RELATED InChIKey [ChEBI:] synonym: "L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinopyranose" EXACT [KEGG COMPOUND:] synonym: "L-Arabinose" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680037 "Beilstein Registry Number" xref: ChemIDplus:87-72-9 "CAS Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: Gmelin:82843 "Gmelin Registry Number" xref: KEGG COMPOUND:C00259 "KEGG COMPOUND" is_a: CHEBI:30849 ! L-arabinose [Term] id: CHEBI:17536 name: allantoate alt_id: CHEBI:13760 alt_id: CHEBI:22352 def: "An urea that has formula C4H7N4O4." [] synonym: "bis(carbamoylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[(aminocarbonyl)amino]acetate" RELATED [ChEBI:] synonym: "C4H7N4O4" RELATED FORMULA [ChEBI:] synonym: "diureidoacetate" RELATED [ChEBI:] synonym: "InChI=1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1/fC4H7N4O4/h7-8H,5-6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUCLJNSWZCHRKL-AYQJSBQFCM" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NC(NC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C00499 "KEGG COMPOUND" is_a: CHEBI:47857 ! ureas relationship: is_conjugate_base_of CHEBI:30837 ! allantoic acid [Term] id: CHEBI:17537 name: L-tyrosyl-L-arginine alt_id: CHEBI:13184 alt_id: CHEBI:21416 alt_id: CHEBI:6316 def: "A L-tyrosine derivative that has formula C15H23N5O4." [] synonym: "C15H23N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1/f/h17,19-20,23H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JXNRXNCCROJZFB-LPWVDZDXDS" RELATED InChIKey [ChEBI:] synonym: "Kyotorphin" RELATED [KEGG COMPOUND:] synonym: "L-tyrosyl-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Tyrosyl-L-arginine" EXACT [KEGG COMPOUND:] synonym: "N(2)-L-tyrosyl-L-arginine" RELATED [ChemIDplus:] synonym: "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Tyr-Arg" RELATED [JCBN:] xref: Beilstein:2676962 "Beilstein Registry Number" xref: ChemIDplus:70904-56-2 "CAS Registry Number" xref: KEGG COMPOUND:70904-56-2 "CAS Registry Number" xref: KEGG COMPOUND:C02993 "KEGG COMPOUND" is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:17539 name: 9-cis,11-trans-octadecadienoate alt_id: CHEBI:12271 alt_id: CHEBI:20824 def: "An octadeca-9,11-dienoate that has formula C18H31O2." [] synonym: "(9Z,11E)-octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9-/fC18H31O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-GXOCJOMNDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:38393 ! octadeca-9,11-dienoate relationship: is_conjugate_base_of CHEBI:32798 ! 9-cis,11-trans-octadecadienoic acid [Term] id: CHEBI:17540 name: methyl beta-D-galactoside alt_id: CHEBI:14593 alt_id: CHEBI:25246 alt_id: CHEBI:43859 alt_id: CHEBI:549141 alt_id: CHEBI:610016 alt_id: CHEBI:6855 def: "A methyl D-galactoside that has formula C7H14O6." [] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-VOQCIKJUBJ" RELATED InChIKey [ChEBI:] synonym: "methyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl beta-D-galactopyranoside" RELATED [KEGG COMPOUND:] synonym: "Methyl beta-D-galactoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1824-94-8 "CAS Registry Number" xref: KEGG COMPOUND:C03619 "KEGG COMPOUND" is_a: CHEBI:25263 ! methyl D-galactoside [Term] id: CHEBI:17541 name: 2-carboxy-D-arabinitol 1-phosphate alt_id: CHEBI:1035 alt_id: CHEBI:11537 alt_id: CHEBI:19494 def: "A ribonic acid phosphate that has formula C6H13O10P." [] synonym: "2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxy-D-arabinitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1/f/h10,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJTMIRNFEXKGMS-KUQMTDHLDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:106777-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C04234 "KEGG COMPOUND" is_a: CHEBI:37392 ! ribonic acid phosphate relationship: has_functional_parent CHEBI:21077 ! D-ribonic acid [Term] id: CHEBI:17543 name: 1-phospho-alpha-D-galacturonic acid alt_id: CHEBI:11293 alt_id: CHEBI:19089 alt_id: CHEBI:680 def: "An uronic acid phosphate that has formula C6H11O10P." [] synonym: "1-O-phosphono-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phospho-alpha-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Galacturonate 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1/f/h10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-DFKNUIEVDC" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04037 "KEGG COMPOUND" is_a: CHEBI:35139 ! uronic acid phosphate relationship: has_functional_parent CHEBI:33885 ! alpha-D-galacturonic acid [Term] id: CHEBI:17544 name: hydrogencarbonate alt_id: CHEBI:13363 alt_id: CHEBI:22863 alt_id: CHEBI:408029 alt_id: CHEBI:40961 alt_id: CHEBI:5589 def: "A carbon oxoanion that has formula CHO3." [] synonym: "[CO2(OH)](-)" RELATED [IUPAC:] synonym: "Acid carbonate" RELATED [KEGG COMPOUND:] synonym: "Bicarbonate" RELATED [KEGG COMPOUND:] synonym: "BICARBONATE ION" RELATED [PDBeChem:] synonym: "CHO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "HCO(3)(-)" RELATED [UniProt:] synonym: "HCO3(-)" RELATED [IUPAC:] synonym: "HCO3-" RELATED [KEGG COMPOUND:] synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogencarbonate" EXACT [KEGG COMPOUND:] synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1/fCHO3/h2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVKZGUZCCUSVTD-JCBUHNHRCY" RELATED InChIKey [ChEBI:] synonym: "OC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3903504 "Beilstein Registry Number" xref: ChemIDplus:71-52-3 "CAS Registry Number" xref: Gmelin:49249 "Gmelin Registry Number" xref: KEGG COMPOUND:C00288 "KEGG COMPOUND" xref: PDBeChem:BCT "PDBeChem" is_a: CHEBI:35604 ! carbon oxoanion relationship: is_conjugate_acid_of CHEBI:41609 ! carbonate relationship: is_conjugate_base_of CHEBI:28976 ! carbonic acid [Term] id: CHEBI:17545 name: (E)-indol-3-ylacetaldoxime alt_id: CHEBI:11840 alt_id: CHEBI:1558 alt_id: CHEBI:20086 def: "An indol-3-ylacetaldoxime that has formula C10H10N2O." [] synonym: "(1E)-1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Indoleacetaldoxime" RELATED [KEGG COMPOUND:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLIGRGHTISHYNH-WUXMJOGZBF" RELATED InChIKey [ChEBI:] synonym: "Indole-3-acetaldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "O\\N=C\\Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:4989545 "Beilstein Registry Number" xref: KEGG COMPOUND:C02937 "KEGG COMPOUND" is_a: CHEBI:28311 ! indol-3-ylacetaldoxime [Term] id: CHEBI:17546 name: (2Z)-5-isopropyl-2-methylhexa-2,5-dienal alt_id: CHEBI:11080 alt_id: CHEBI:18813 alt_id: CHEBI:452 def: "A hexadienal that has formula C10H16O." [] synonym: "(2Z)-2,6-dimethyl-5-methylidenehept-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-Methyl-5-isopropylhexa-2,5-dienal" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=C)C\\C=C(\\C)C=O" RELATED SMILES [ChEBI:] synonym: "cis-2-Methyl-5-isopropylhexa-2,5-dienal" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=KDMDLRXLBMMBSU-UITAMQMPBO" RELATED InChIKey [ChEBI:] xref: ChEBI:c0680 "UM-BBD compID" xref: KEGG COMPOUND:112164-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C04435 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102020001 "LIPID MAPS instance" is_a: CHEBI:24551 ! hexadienal [Term] id: CHEBI:17548 name: alginic acid alt_id: CHEBI:11097 alt_id: CHEBI:18823 alt_id: CHEBI:22308 alt_id: CHEBI:271 def: "A copolymer composed of alternating 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues." [] synonym: "(Alginate)n" RELATED [KEGG COMPOUND:] synonym: "(alginate)n" RELATED [UniProt:] synonym: "(Alginate)n+1" RELATED [KEGG COMPOUND:] synonym: "(C12H16O13)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Alginate" RELATED [KEGG COMPOUND:] synonym: "Alginic acid" EXACT [KEGG COMPOUND:] synonym: "Norgine" RELATED [ChemIDplus:] xref: Beilstein:8192143 "Beilstein Registry Number" xref: ChemIDplus:9005-32-7 "CAS Registry Number" xref: KEGG COMPOUND:9005-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C01768 "KEGG COMPOUND" xref: KEGG DRUG:9005-32-7 "CAS Registry Number" xref: KEGG DRUG:D02324 "KEGG DRUG" is_a: CHEBI:28808 ! mannan is_a: CHEBI:53310 ! copolymer relationship: has_role CHEBI:50248 ! hematologic agent relationship: is_conjugate_acid_of CHEBI:53311 ! sodium alginate [Term] id: CHEBI:17549 name: 5-aminolevulinic acid alt_id: CHEBI:120917 alt_id: CHEBI:2034 alt_id: CHEBI:20547 def: "A delta-amino acid that has formula C5H9NO3." [] synonym: "5-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-4-oxovaleric acid" RELATED [KEGG COMPOUND:] synonym: "5-Aminolevulinate" RELATED [KEGG COMPOUND:] synonym: "aminolevulinic acid" RELATED [ChemIDplus:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "delta-aminolevulinic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXJTSGNIOSYLO-FZOZFQFYCQ" RELATED InChIKey [ChEBI:] synonym: "NCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1759139 "Beilstein Registry Number" xref: ChemIDplus:106-60-5 "CAS Registry Number" xref: KEGG COMPOUND:106-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C00430 "KEGG COMPOUND" is_a: CHEBI:35931 ! delta-amino acid is_a: CHEBI:35950 ! 4-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:45630 ! 4-oxopentanoic acid relationship: is_conjugate_acid_of CHEBI:12109 ! 5-aminolevulinate [Term] id: CHEBI:17550 name: UDP-N-acetyl-D-galactosamine 4-sulfate alt_id: CHEBI:13472 alt_id: CHEBI:22114 alt_id: CHEBI:9822 def: "A nucleotide-sugar sulfate that has formula C17H27N3O20P2S." [] synonym: "C17H27N3O20P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1/f/h18-19,28,30,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITVFJXYJMFKBES-KHQIFVNXDX" RELATED InChIKey [ChEBI:] synonym: "Udp-Ga1NAc-S" RELATED [ChemIDplus:] synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate" EXACT [KEGG COMPOUND:] synonym: "Udp-N-acetylgalactosamine 4-sulfate" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate-N-acetylgalactosamine 4-sulfate" RELATED [ChemIDplus:] xref: ChemIDplus:3863-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C04426 "KEGG COMPOUND" is_a: CHEBI:37861 ! nucleotide-sugar sulfate relationship: has_functional_parent CHEBI:16650 ! UDP-N-acetyl-D-galactosamine [Term] id: CHEBI:17551 name: ecdysone palmitate alt_id: CHEBI:14206 alt_id: CHEBI:23892 alt_id: CHEBI:4742 def: "An ecdysteroid ester that has formula C43H74O7." [] synonym: "(22R)-2beta,14,22,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C43H74O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ecdysone palmitate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,42+,43+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLFFUXFTPFZULM-AQHFZAGCBP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02681 "KEGG COMPOUND" is_a: CHEBI:23895 ! ecdysteroid ester is_a: CHEBI:25835 ! palmitate ester [Term] id: CHEBI:17552 name: GDP alt_id: CHEBI:13327 alt_id: CHEBI:14379 alt_id: CHEBI:24448 alt_id: CHEBI:42738 alt_id: CHEBI:5212 def: "A purine ribonucleoside 5'-diphosphate that has formula C10H15N5O11P2." [] synonym: "C10H15N5O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "GDP" EXACT [KEGG COMPOUND:] synonym: "guanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine diphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19-20,22H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QGWNDRXFNXRZMB-MQAFQYDCDE" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:146-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C00035 "KEGG COMPOUND" is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate is_a: CHEBI:37121 ! guanosine 5'-phosphate [Term] id: CHEBI:17553 name: O-phosphoethanolamine alt_id: CHEBI:12694 alt_id: CHEBI:14224 alt_id: CHEBI:14814 alt_id: CHEBI:23980 alt_id: CHEBI:347962 alt_id: CHEBI:44681 alt_id: CHEBI:4881 def: "The ethanolamine ester of phosphoric acid,and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain." [] synonym: "2-amino-ethanol dihydrogen phosphate" RELATED [ChEBI:] synonym: "2-amino-ethanol phosphate" RELATED [ChEBI:] synonym: "2-aminoethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "colamine phosphate" RELATED [ChemIDplus:] synonym: "colamine phosphoric acid" RELATED [ChEBI:] synonym: "colaminphosphoric acid" RELATED [ChEBI:] synonym: "EAP" RELATED [ChEBI:] synonym: "ethanolamine acid phosphate" RELATED [ChEBI:] synonym: "ethanolamine O-phosphate" RELATED [NIST Chemistry WebBook:] synonym: "ethanolamine O-phosphate" RELATED [ChEBI:] synonym: "Ethanolamine phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHOOTKUPISOBE-NUMVZRSTCK" RELATED InChIKey [ChEBI:] synonym: "mono(2-aminoethyl) phosphate" RELATED [ChemIDplus:] synonym: "monoaminoethyl phosphate" RELATED [ChEBI:] synonym: "NCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "O-phosphocolamine" RELATED [NIST Chemistry WebBook:] synonym: "O-Phosphoethanolamine" EXACT [KEGG COMPOUND:] synonym: "O-Phosphorylethanolamine" RELATED [KEGG COMPOUND:] synonym: "OPE" RELATED [ChEBI:] synonym: "PE" RELATED [ChEBI:] synonym: "PEA" RELATED [ChEBI:] synonym: "pEtN" RELATED [ChEBI:] synonym: "PETN" RELATED [ChEBI:] synonym: "Phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "phosphonoethanolamine" RELATED [ChEBI:] synonym: "phosphoric acid 2-aminoethyl phenyl ester" RELATED [ChEBI:] xref: Beilstein:1758916 "Beilstein Registry Number" xref: ChemIDplus:1071-23-4 "CAS Registry Number" xref: CiteXplore:7791524 "PubMed citation" xref: Gmelin:663022 "Gmelin Registry Number" xref: KEGG COMPOUND:1071-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00346 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1071-23-4 "CAS Registry Number" is_a: CHEBI:36711 ! phosphoethanolamine [Term] id: CHEBI:17555 name: 1-alkyl-2-acetyl-sn-glycerol 3-phosphate alt_id: CHEBI:11237 alt_id: CHEBI:11241 alt_id: CHEBI:19003 alt_id: CHEBI:594 synonym: "(2R)-1-alkoxy-3-(phosphonooxy)propan-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphate" RELATED [UniProt:] synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-alkyl-2-acetyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H](CO[*])COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01264 "KEGG COMPOUND" is_a: CHEBI:37296 ! 1-alkyl-2-acyl-sn-glycerol 3-phosphate relationship: is_conjugate_acid_of CHEBI:58191 ! 1-alkyl-2-acetyl-sn-glycerol 3-phosphate(2-) [Term] id: CHEBI:17556 name: phaseollidin alt_id: CHEBI:14774 alt_id: CHEBI:25948 alt_id: CHEBI:546261 alt_id: CHEBI:605114 alt_id: CHEBI:8044 def: "A benzofurochromene that has formula C20H20O4." [] synonym: "(-)-Phaseollidin" RELATED [KEGG COMPOUND:] synonym: "(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C20H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFWYIUYVHYPQNX-JXFKEZNVBI" RELATED InChIKey [ChEBI:] synonym: "Phaseollidin" EXACT [KEGG COMPOUND:] xref: Beilstein:4820124 "Beilstein Registry Number" xref: ChemIDplus:37831-70-2 "CAS Registry Number" xref: KEGG COMPOUND:37831-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C05230 "KEGG COMPOUND" is_a: CHEBI:38834 ! benzofurochromene relationship: has_role CHEBI:26115 ! phytoalexin [Term] id: CHEBI:17558 name: quercitrin alt_id: CHEBI:14996 alt_id: CHEBI:228663 alt_id: CHEBI:230164 alt_id: CHEBI:26485 alt_id: CHEBI:539253 alt_id: CHEBI:8705 def: "A rhamnoside that has formula C21H20O11." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside" RELATED [ChemIDplus:] synonym: "3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXGUCUVFOIWWQJ-HQBVPOQABA" RELATED InChIKey [ChEBI:] synonym: "luteolin 6-deoxy-alpha-L-mannopyranoside" RELATED [ChEBI:] synonym: "quercetin-3-L-rhamnoside" RELATED [ChEBI:] synonym: "Quercitrin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:522-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C01750 "KEGG COMPOUND" is_a: CHEBI:26547 ! rhamnoside relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:17559 name: 3alpha(S)-strictosidine alt_id: CHEBI:11741 alt_id: CHEBI:15122 alt_id: CHEBI:1674 alt_id: CHEBI:19957 alt_id: CHEBI:26792 alt_id: CHEBI:26794 alt_id: CHEBI:526963 def: "An alkaloid ester that has formula C27H34N2O9." [] synonym: "3-alpha(S)-Strictosidine" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2c1[nH]c1ccccc21" RELATED SMILES [ChEBI:] synonym: "C27H34N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBAMJZTXGWPTRM-NTXHKPOFBL" RELATED InChIKey [ChEBI:] synonym: "methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Strictosidine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:20824-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C03470 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:38481 ! alkaloid ester is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:17560 name: 2,2'-iminodipropanoate alt_id: CHEBI:11404 alt_id: CHEBI:19284 def: "A dicarboxylate that has formula C6H9NO4." [] synonym: "2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "CC(NC(C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/fC6H9NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-KBPPPRENCG" RELATED InChIKey [ChEBI:] xref: ChEBI:C03210 "KEGG COMPOUND" xref: Gmelin:406411 "Gmelin Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:857 ! 2,2'-iminodipropanoic acid [Term] id: CHEBI:17561 name: L-cysteine alt_id: CHEBI:13095 alt_id: CHEBI:166213 alt_id: CHEBI:21261 alt_id: CHEBI:41227 alt_id: CHEBI:41768 alt_id: CHEBI:6207 def: "A cysteine that has formula C3H7NO2S." [] synonym: "(2R)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "(2R)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-amino-3-mercaptopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C" RELATED [ChEBI:] synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cys" RELATED [ChEBI:] synonym: "CYSTEINE" RELATED [PDBeChem:] synonym: "FREE CYSTEINE" RELATED [PDBeChem:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-SNQCPAJUDK" RELATED InChIKey [ChEBI:] synonym: "L-2-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Cystein" RELATED [ChEBI:] synonym: "L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Cysteine" EXACT [KEGG COMPOUND:] synonym: "L-Zystein" RELATED [ChEBI:] synonym: "N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1721408 "Beilstein Registry Number" xref: ChemIDplus:52-90-4 "CAS Registry Number" xref: Gmelin:49991 "Gmelin Registry Number" xref: KEGG COMPOUND:52-90-4 "CAS Registry Number" xref: KEGG COMPOUND:C00097 "KEGG COMPOUND" xref: NIST Chemistry WebBook:52-90-4 "CAS Registry Number" xref: PDBeChem:CYS_LFOH "PDBeChem" is_a: CHEBI:15356 ! cysteine is_a: CHEBI:15705 ! L-alpha-amino acid relationship: is_conjugate_acid_of CHEBI:32442 ! L-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32445 ! L-cysteinium relationship: is_enantiomer_of CHEBI:16375 ! D-cysteine relationship: is_tautomer_of CHEBI:35235 ! L-cysteine zwitterion [Term] id: CHEBI:17562 name: cytidine alt_id: CHEBI:14063 alt_id: CHEBI:23515 alt_id: CHEBI:260741 alt_id: CHEBI:4053 alt_id: CHEBI:41649 def: "A member of the cytidines that has formula C9H13N3O5." [] synonym: "1beta-D-ribofuranosylcytosine" RELATED [NIST Chemistry WebBook:] synonym: "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE" RELATED [PDBeChem:] synonym: "4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one" RELATED [ChEBI:] synonym: "4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyd" RELATED [CBN:] synonym: "Cytidin" RELATED [ChEBI:] synonym: "cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHDGCWIWMRVCDJ-SPSYLGNVDS" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "Zytidin" RELATED [ChEBI:] xref: Beilstein:89173 "Beilstein Registry Number" xref: ChemIDplus:65-46-3 "CAS Registry Number" xref: Gmelin:84763 "Gmelin Registry Number" xref: KEGG COMPOUND:65-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C00475 "KEGG COMPOUND" xref: NIST Chemistry WebBook:65-46-3 "CAS Registry Number" xref: PDBeChem:CTN "PDBeChem" is_a: CHEBI:23524 ! cytidines relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:17563 name: phthalate(2-) alt_id: CHEBI:14831 alt_id: CHEBI:26090 def: "A phthalate that has formula C8H4O4." [] synonym: "1,2-benzenedicarboxylate" RELATED [ChEBI:] synonym: "[O-]C(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XNGIFLGASWRNHJ-YGCFTYOTCW" RELATED InChIKey [ChEBI:] xref: Beilstein:3906509 "Beilstein Registry Number" xref: ChEBI:C01606 "KEGG COMPOUND" xref: ChEBI:c0181 "UM-BBD compID" xref: ChemIDplus:3198-29-6 "CAS Registry Number" xref: Gmelin:3530 "Gmelin Registry Number" is_a: CHEBI:26092 ! phthalate relationship: is_conjugate_base_of CHEBI:30800 ! phthalate(1-) [Term] id: CHEBI:17566 name: indole-3-acetonitrile alt_id: CHEBI:11841 alt_id: CHEBI:1559 alt_id: CHEBI:24804 def: "An indole that has formula C10H8N2." [] synonym: "(Indole-3-yl)acetonitrile" RELATED [KEGG COMPOUND:] synonym: "1H-indol-3-ylacetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(cyanomethyl)indole" RELATED [NIST Chemistry WebBook:] synonym: "3-Indoleacetonitrile" RELATED [KEGG COMPOUND:] synonym: "3-indolylacetonitrile" RELATED [ChemIDplus:] synonym: "C10H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DMCPFOBLJMLSNX-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Indol-3-ylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetonitrile" EXACT [KEGG COMPOUND:] synonym: "N#CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:125488 "Beilstein Registry Number" xref: ChemIDplus:771-51-7 "CAS Registry Number" xref: KEGG COMPOUND:771-51-7 "CAS Registry Number" xref: KEGG COMPOUND:C02938 "KEGG COMPOUND" xref: NIST Chemistry WebBook:771-51-7 "CAS Registry Number" is_a: CHEBI:24828 ! indoles relationship: has_functional_parent CHEBI:38472 ! acetonitrile relationship: has_role CHEBI:22676 ! auxin relationship: has_role CHEBI:37848 ! plant growth hormone [Term] id: CHEBI:17567 name: O-alkylglycerone alt_id: CHEBI:12687 alt_id: CHEBI:21942 alt_id: CHEBI:7674 synonym: "1-alkyl-glycerones" RELATED [ChEBI:] synonym: "C3H5O3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "O-Alkylglycerone" EXACT [KEGG COMPOUND:] synonym: "O-alkylglycerone" EXACT [UniProt:] synonym: "O-alkylglycerones" RELATED [ChEBI:] xref: KEGG COMPOUND:C02446 "KEGG COMPOUND" is_a: CHEBI:24358 ! glycerones [Term] id: CHEBI:17568 name: uracil alt_id: CHEBI:15288 alt_id: CHEBI:27210 alt_id: CHEBI:46375 alt_id: CHEBI:9882 def: "A common and naturally occurring pyrimidine derivative in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription." [] synonym: "2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dioxopyrimidine" RELATED [ChEBI:] synonym: "C4H4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISAKRJDGNUQOIC-JYEHRPOACX" RELATED InChIKey [ChEBI:] synonym: "O=C1NC=CC(=O)N1" RELATED SMILES [ChEBI:] synonym: "pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED [ChEBI:] synonym: "Ura" RELATED [CBN:] synonym: "URACIL" EXACT [PDBeChem:] synonym: "Uracil" EXACT [KEGG COMPOUND:] synonym: "Urazil" RELATED [ChEBI:] xref: Beilstein:606623 "Beilstein Registry Number" xref: ChemIDplus:66-22-8 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:2896 "Gmelin Registry Number" xref: KEGG COMPOUND:66-22-8 "CAS Registry Number" xref: KEGG COMPOUND:C00106 "KEGG COMPOUND" xref: NIST Chemistry WebBook:66-22-8 "CAS Registry Number" xref: PDBeChem:URA "PDBeChem" is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone relationship: is_tautomer_of CHEBI:43254 ! (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one [Term] id: CHEBI:17571 name: beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:10388 alt_id: CHEBI:12369 alt_id: CHEBI:18940 alt_id: CHEBI:22787 synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranosyl" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00694 "KEGG COMPOUND" is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:17572 name: 5-amino-2-oxopentanoate alt_id: CHEBI:12104 alt_id: CHEBI:2026 alt_id: CHEBI:20540 def: "A 2-oxo monocarboxylic acid anion that has formula C5H8NO3." [] synonym: "2-oxo-5-amino-pentanoate" RELATED [ChEBI:] synonym: "2-Oxo-5-amino-pentanoate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-5-aminopentanoate" RELATED [ChEBI:] synonym: "2-Oxo-5-aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-aminovalerate" RELATED [KEGG COMPOUND:] synonym: "5-amino-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "5-Amino-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-keto-delta-aminopentanoate" RELATED [ChEBI:] synonym: "alpha-Keto-delta-aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHGMFYTDQEALD-RFPRJTOLCN" RELATED InChIKey [ChEBI:] synonym: "NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01110 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:49268 ! 5-amino-2-oxopentanoic acid [Term] id: CHEBI:17573 name: glycyrrhetinate alt_id: CHEBI:14366 alt_id: CHEBI:24415 def: "A monocarboxylic acid anion that has formula C30H45O4." [] synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C30H45O4" RELATED FORMULA [ChEBI:] synonym: "Glycyrrhetinate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1/fC30H45O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPDGHEJMBKOTSU-DGYHPCPWDI" RELATED InChIKey [ChEBI:] xref: ChEBI:C02283 "KEGG COMPOUND" xref: KEGG COMPOUND:1449-05-4 "CAS Registry Number" xref: KEGG COMPOUND:471-53-4 "CAS Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30853 ! glycyrrhetinic acid [Term] id: CHEBI:17574 name: biochanin A alt_id: CHEBI:13903 alt_id: CHEBI:22876 alt_id: CHEBI:3105 alt_id: CHEBI:320354 def: "A methoxyisoflavone that has formula C16H12O5." [] synonym: "4'-methylgenistein" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-4'-methoxyisoflavone" RELATED [ChemIDplus:] synonym: "Biochanin A" EXACT [KEGG COMPOUND:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WUADCCWRTIWANL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "olmelin" RELATED [ChEBI:] xref: Beilstein:278107 "Beilstein Registry Number" xref: ChemIDplus:491-80-5 "CAS Registry Number" xref: KEGG COMPOUND:491-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C00814 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone is_a: CHEBI:38756 ! methoxyisoflavone [Term] id: CHEBI:17575 name: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine alt_id: CHEBI:12750 alt_id: CHEBI:22071 alt_id: CHEBI:8968 def: "A homocysteine that has formula C9H17NO6S." [] synonym: "C9H17NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFWYNFDWRYSRA-KXVHJYPZDG" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Ribose-5-S-homocysteine" RELATED [KEGG COMPOUND:] synonym: "S-(5-deoxy-D-ribofuranos-5-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24610 ! homocysteines relationship: has_functional_parent CHEBI:47013 ! D-ribofuranose [Term] id: CHEBI:17576 name: (3R)-3-hydroxy-L-aspartic acid alt_id: CHEBI:10557 alt_id: CHEBI:21287 def: "A 3-hydroxy-L-aspartic acid that has formula C4H7NO5." [] synonym: "(2S,3R)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "erythro-3-hydroxy-L-aspartic acid" RELATED [UniProt:] synonym: "erythro-3-Hydroxy-L-aspartic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-JSJNRAJGDD" RELATED InChIKey [ChEBI:] synonym: "L-erythro-beta-hydroxyaspartic acid" RELATED [ChEBI:] synonym: "N[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2046210 "Beilstein Registry Number" xref: KEGG COMPOUND:C03961 "KEGG COMPOUND" is_a: CHEBI:48423 ! 3-hydroxy-L-aspartic acid relationship: is_conjugate_acid_of CHEBI:33196 ! (3R)-3-hydroxy-L-aspartate(2-) [Term] id: CHEBI:17577 name: S(8)-(2-methylpropanoyl)dihydrolipoamide alt_id: CHEBI:12733 alt_id: CHEBI:22013 alt_id: CHEBI:8930 def: "A S-substituted dihydrolipoamide that has formula C12H23NO2S2." [] synonym: "C12H23NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UEFURMXXHJCLJP-DLGLGFIGCQ" RELATED InChIKey [ChEBI:] synonym: "S-(2-Methylpropanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-(2-Methylpropionyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylpropanethioate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04424 "KEGG COMPOUND" is_a: CHEBI:23750 ! S-substituted dihydrolipoamide [Term] id: CHEBI:17578 name: toluene alt_id: CHEBI:116791 alt_id: CHEBI:15248 alt_id: CHEBI:27022 alt_id: CHEBI:44023 alt_id: CHEBI:9624 def: "A methylbenzene that has formula C7H8." [] synonym: "C7H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXFVVABEGXRONW-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "methylbenzene" RELATED [PDBeChem:] synonym: "phenylmethane" RELATED [ChemIDplus:] synonym: "Toluen" RELATED [NIST Chemistry WebBook:] synonym: "toluene" EXACT IUPAC_NAME [IUPAC:] synonym: "toluene" EXACT [ChEBI:] synonym: "TOLUENE" EXACT [PDBeChem:] synonym: "Toluene" EXACT [KEGG COMPOUND:] synonym: "Toluol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:635760 "Beilstein Registry Number" xref: ChemIDplus:108-88-3 "CAS Registry Number" xref: Gmelin:2456 "Gmelin Registry Number" xref: KEGG COMPOUND:108-88-3 "CAS Registry Number" xref: KEGG COMPOUND:C01455 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-88-3 "CAS Registry Number" xref: PDBeChem:MBN "PDBeChem" xref: UM-BBD:c0114 "UM-BBD compID" is_a: CHEBI:27024 ! toluenes is_a: CHEBI:38975 ! methylbenzene relationship: has_role CHEBI:48355 ! non-polar solvent [Term] id: CHEBI:17579 name: beta-carotene alt_id: CHEBI:10355 alt_id: CHEBI:12392 alt_id: CHEBI:22834 alt_id: CHEBI:355373 alt_id: CHEBI:40987 def: "A cyclic carotene that has formula C40H56." [] synonym: "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)" RELATED [ChEBI:] synonym: "all-trans-beta-carotene" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Carotene" EXACT [KEGG COMPOUND:] synonym: "BETA-CAROTENE" EXACT [PDBeChem:] synonym: "beta-Karotin" RELATED [ChEBI:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=OENHQHLEOONYIE-JLTXGRSLBT" RELATED InChIKey [ChEBI:] xref: Beilstein:1917416 "Beilstein Registry Number" xref: ChemIDplus:7235-40-7 "CAS Registry Number" xref: COMe:MOL000093 "COMe" xref: KEGG COMPOUND:7235-40-7 "CAS Registry Number" xref: KEGG COMPOUND:C02094 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070000 "LIPID MAPS instance" xref: LIPID MAPS:LMPR01070001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:7235-40-7 "CAS Registry Number" xref: PDBeChem:BCR "PDBeChem" is_a: CHEBI:35163 ! cyclic carotene relationship: has_role CHEBI:22586 ! antioxidant [Term] id: CHEBI:17580 name: linalool alt_id: CHEBI:11712 alt_id: CHEBI:133135 alt_id: CHEBI:1417 alt_id: CHEBI:19917 def: "An octadienol that has formula C10H18O." [] synonym: "2,6-dimethylocta-2,7-dien-6-ol" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-Dimethylocta-1,6-dien-3-ol" RELATED [KEGG COMPOUND:] synonym: "beta-linalool" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOSHBSSFJOMGT-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Linalool" EXACT [KEGG COMPOUND:] synonym: "linalyl alcohol" RELATED [ChemIDplus:] xref: Beilstein:1362385 "Beilstein Registry Number" xref: ChemIDplus:78-70-6 "CAS Registry Number" xref: Gmelin:406448 "Gmelin Registry Number" xref: KEGG COMPOUND:78-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C03985 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010004 "LIPID MAPS instance" xref: NIST Chemistry WebBook:78-70-6 "CAS Registry Number" is_a: CHEBI:25409 ! monoterpenoid is_a: CHEBI:25639 ! octadienol [Term] id: CHEBI:17581 name: N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12548 alt_id: CHEBI:21587 alt_id: CHEBI:7174 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04930 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:17582 name: isochorismic acid alt_id: CHEBI:14464 alt_id: CHEBI:24883 alt_id: CHEBI:5997 def: "A 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid that has formula C10H10O6." [] synonym: "(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTGWPRCCOQCMGE-XPLWKDFQDV" RELATED InChIKey [ChEBI:] synonym: "Isochorismic acid" EXACT [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2943868 "Beilstein Registry Number" xref: KEGG COMPOUND:C00885 "KEGG COMPOUND" is_a: CHEBI:36166 ! 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid relationship: is_conjugate_acid_of CHEBI:29780 ! isochorismate(2-) [Term] id: CHEBI:17585 name: trans-hexadec-2-enal alt_id: CHEBI:11490 alt_id: CHEBI:1288 alt_id: CHEBI:19791 def: "A hexadecenal that has formula C16H30O." [] synonym: "(2E)-hexadec-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans-hexadecenal" RELATED [ChEBI:] synonym: "2-trans-Hexadecenal" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C16H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=KLJFYXOVGVXZKT-CCEZHUSRBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02788 "KEGG COMPOUND" xref: LIPID MAPS:LMFA06000089 "LIPID MAPS instance" is_a: CHEBI:24547 ! hexadecenal is_a: CHEBI:51688 ! enal [Term] id: CHEBI:17586 name: CoA-glutathione alt_id: CHEBI:13297 alt_id: CHEBI:20881 alt_id: CHEBI:3773 is_a: CHEBI:15346 ! coenzyme A is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:17587 name: L-gulono-1,4-lactone alt_id: CHEBI:13116 alt_id: CHEBI:21320 alt_id: CHEBI:6236 def: "A gulonolactone that has formula C6H10O6." [] synonym: "(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-Gulonolactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZYCXMUPBBULW-SKNVOMKLBY" RELATED InChIKey [ChEBI:] synonym: "L-Gulonic acid gamma-lactone" RELATED [KEGG COMPOUND:] synonym: "L-Gulono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "L-Gulono-gamma-lactone" RELATED [KEGG COMPOUND:] synonym: "L-Gulonolactone" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:1128-23-0 "CAS Registry Number" xref: KEGG COMPOUND:C01040 "KEGG COMPOUND" is_a: CHEBI:37433 ! gulonolactone relationship: has_functional_parent CHEBI:16154 ! L-gulonic acid [Term] id: CHEBI:17588 name: L-homocysteine alt_id: CHEBI:13122 alt_id: CHEBI:21329 alt_id: CHEBI:43117 alt_id: CHEBI:546790 alt_id: CHEBI:613102 alt_id: CHEBI:6245 def: "A homocysteine that has formula C4H9NO2S." [] synonym: "(2S)-2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFFHZYDWPBMWHY-KIBXGKIZDM" RELATED InChIKey [ChEBI:] synonym: "L-2-Amino-4-mercaptobutyric acid" RELATED [KEGG COMPOUND:] synonym: "L-2-amino-4-mercaptobutyric acid" RELATED [ChEBI:] synonym: "L-Homocysteine" EXACT [KEGG COMPOUND:] synonym: "L-homocysteine" EXACT [ChEBI:] synonym: "N[C@@H](CCS)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:6027-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C00155 "KEGG COMPOUND" is_a: CHEBI:24610 ! homocysteines [Term] id: CHEBI:17589 name: 3-chloro-cis,cis-muconate(2-) alt_id: CHEBI:11768 alt_id: CHEBI:19980 def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." [] synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)\\C=C/C(Cl)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+/fC6H3ClO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-OKJQABMEDF" RELATED InChIKey [ChEBI:] xref: Beilstein:3606608 "Beilstein Registry Number" xref: UM-BBD:c0297 "UM-BBD compID" is_a: CHEBI:38411 ! chlorocarboxylic acid anion relationship: has_functional_parent CHEBI:32379 ! cis,cis-muconate relationship: is_conjugate_base_of CHEBI:1472 ! 3-chloro-cis,cis-muconic acid [Term] id: CHEBI:17590 name: octane alt_id: CHEBI:14680 alt_id: CHEBI:25465 alt_id: CHEBI:25645 alt_id: CHEBI:322293 alt_id: CHEBI:44621 alt_id: CHEBI:7723 def: "An alkane that has formula C8H18." [] synonym: "C8H18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]6-CH3" RELATED [IUPAC:] synonym: "InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TVMXDCGIABBOFY-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "n-Octane" RELATED [KEGG COMPOUND:] synonym: "N-OCTANE" RELATED [PDBeChem:] synonym: "n-Oktan" RELATED [ChEBI:] synonym: "octane" EXACT IUPAC_NAME [IUPAC:] synonym: "Octane" EXACT [KEGG COMPOUND:] synonym: "Oktan" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1696875 "Beilstein Registry Number" xref: ChemIDplus:111-65-9 "CAS Registry Number" xref: Gmelin:82412 "Gmelin Registry Number" xref: KEGG COMPOUND:111-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C01387 "KEGG COMPOUND" xref: LIPID MAPS:LMFA11000002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:111-65-9 "CAS Registry Number" xref: PDBeChem:OCT "PDBeChem" xref: UM-BBD:c0044 "UM-BBD compID" is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:175901 name: gemcitabine alt_id: CHEBI:321489 alt_id: CHEBI:330759 alt_id: CHEBI:42752 alt_id: CHEBI:5295 def: "A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. Gemcitabine is used in various carcinomas: non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer." [] synonym: "2',2'-Difluorodeoxycytidine" RELATED [ChemIDplus:] synonym: "2'-Deoxy-2',2'-difluorocytidine" RELATED [ChemIDplus:] synonym: "2'-deoxy-2',2'-difluorocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one" RELATED [ChEMBL:] synonym: "C9H11F2N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "gemcitabina" RELATED INN [DrugBank:] synonym: "gemcitabine" RELATED INN [KEGG DRUG:] synonym: "gemcitabinum" RELATED INN [DrugBank:] synonym: "InChI=1/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SDUQYLNIPVEERB-NXUZUIIMDQ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:5382060 "Beilstein Registry Number" xref: ChEMBL:11356111 "PubMed citation" xref: ChEMBL:17101674 "PubMed citation" xref: ChEMBL:17602464 "PubMed citation" xref: ChEMBL:17887663 "PubMed citation" xref: ChEMBL:17939651 "PubMed citation" xref: ChEMBL:18186604 "PubMed citation" xref: ChEMBL:18257544 "PubMed citation" xref: ChemIDplus:95058-81-4 "CAS Registry Number" xref: DrugBank:95058-81-4 "CAS Registry Number" xref: DrugBank:DB00441 "DrugBank" xref: KEGG COMPOUND:95058-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C07650 "KEGG COMPOUND" xref: KEGG DRUG:95058-81-4 "CAS Registry Number" xref: KEGG DRUG:D02368 "KEGG DRUG" xref: Patent:GB2136425 "Patent" xref: Patent:US4808614 "Patent" xref: PDBeChem:GEO "PDBeChem" is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:17592 name: N(5)-methyl-L-glutamine alt_id: CHEBI:12653 alt_id: CHEBI:21849 alt_id: CHEBI:43917 alt_id: CHEBI:7399 def: "A N5-alkylglutamine that has formula C6H12N2O3." [] synonym: "(2S)-2-amino-5-(methylamino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "gamma-methylglutamine" RELATED [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONXPDKGXOOORHB-ZEACDCQADO" RELATED InChIKey [ChEBI:] synonym: "N(5)-methyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(delta)-methylglutamine" RELATED [ChEBI:] synonym: "N-methylglutamine" RELATED [ChEBI:] synonym: "N5-Methyl-L-glutamine" RELATED [KEGG COMPOUND:] synonym: "N5-METHYLGLUTAMINE" RELATED [PDBeChem:] xref: KEGG COMPOUND:C03153 "KEGG COMPOUND" xref: PDBeChem:MEQ "PDBeChem" is_a: CHEBI:21760 ! N-methyl-amino acid is_a: CHEBI:21844 ! N5-alkylglutamine [Term] id: CHEBI:17593 name: (1->4)-alpha-D-glucooligosaccharide alt_id: CHEBI:11169 alt_id: CHEBI:18926 alt_id: CHEBI:543 synonym: "(1->4)-alpha-D-glucooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:24268 ! glucooligosaccharide [Term] id: CHEBI:17594 name: hydroquinone alt_id: CHEBI:113329 alt_id: CHEBI:14416 alt_id: CHEBI:24645 alt_id: CHEBI:5793 def: "Aromatic compound comprising benzene core carrying two hydroxy substituents para to each other." [] synonym: "1,4-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,4-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenol" RELATED [KEGG COMPOUND:] synonym: "benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzene-1,4-diol" RELATED [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Eldoquin" RELATED [ChemIDplus:] synonym: "Hydroquinone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "p-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "Quinol" RELATED [KEGG COMPOUND:] xref: Beilstein:605970 "Beilstein Registry Number" xref: ChEBI:c0091 "UM-BBD compID" xref: ChemIDplus:123-31-9 "CAS Registry Number" xref: CiteXplore:1395635 "PubMed citation" xref: Gmelin:2742 "Gmelin Registry Number" xref: KEGG COMPOUND:123-31-9 "CAS Registry Number" xref: KEGG COMPOUND:C00530 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-31-9 "CAS Registry Number" is_a: CHEBI:17701 ! benzenediol [Term] id: CHEBI:17596 name: inosine alt_id: CHEBI:14456 alt_id: CHEBI:24841 alt_id: CHEBI:44407 alt_id: CHEBI:544029 alt_id: CHEBI:553468 alt_id: CHEBI:562769 alt_id: CHEBI:5927 def: "A member of the inosines that has formula C10H12N4O5." [] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-ol" RELATED [IUPAC:] synonym: "9-beta-D-ribofuranosylhypoxanthine" RELATED [NIST Chemistry WebBook:] synonym: "C10H12N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "hypoxanthine D-riboside" RELATED [ChemIDplus:] synonym: "hypoxanthosine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGQMRVRMYYASKQ-DFVFHUBODH" RELATED InChIKey [ChEBI:] synonym: "Inosin" RELATED [ChEBI:] synonym: "inosina" RELATED INN [ChemIDplus:] synonym: "inosine" RELATED INN [ChemIDplus:] synonym: "inosine" EXACT IUPAC_NAME [IUPAC:] synonym: "INOSINE" EXACT [PDBeChem:] synonym: "Inosine" EXACT [KEGG COMPOUND:] synonym: "inosinum" RELATED INN [ChemIDplus:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] xref: Beilstein:624889 "Beilstein Registry Number" xref: ChemIDplus:58-63-9 "CAS Registry Number" xref: Gmelin:489332 "Gmelin Registry Number" xref: KEGG COMPOUND:58-63-9 "CAS Registry Number" xref: KEGG COMPOUND:C00294 "KEGG COMPOUND" xref: NIST Chemistry WebBook:58-63-9 "CAS Registry Number" xref: PDBeChem:NOS "PDBeChem" is_a: CHEBI:24844 ! inosines [Term] id: CHEBI:17597 name: 4-hydroxybenzaldehyde alt_id: CHEBI:113328 alt_id: CHEBI:12002 alt_id: CHEBI:1857 alt_id: CHEBI:20396 alt_id: CHEBI:43009 def: "A hydroxybenzaldehyde that has formula C7H6O2." [] synonym: "4-formylphenol" RELATED [ChemIDplus:] synonym: "4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHHSNMVTDWUBI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "p-formylphenol" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "P-HYDROXYBENZALDEHYDE" RELATED [PDBeChem:] xref: Beilstein:471352 "Beilstein Registry Number" xref: ChemIDplus:123-08-0 "CAS Registry Number" xref: Gmelin:82654 "Gmelin Registry Number" xref: KEGG COMPOUND:123-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C00633 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-08-0 "CAS Registry Number" xref: PDBeChem:HBA "PDBeChem" xref: UM-BBD:c0285 "UM-BBD compID" is_a: CHEBI:24673 ! hydroxybenzaldehyde [Term] id: CHEBI:17598 name: phorbol 12,13-dibutanoate alt_id: CHEBI:134952 alt_id: CHEBI:14789 alt_id: CHEBI:26015 alt_id: CHEBI:8117 alt_id: CHEBI:8120 def: "A phorbol ester that has formula C28H40O8." [] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCC)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "C28H40O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQJRUJTZSGYBEZ-YVQNUNKEBT" RELATED InChIKey [ChEBI:] synonym: "PDBu" RELATED [ChEBI:] synonym: "Phorbol 12,13-dibutanoate" EXACT [KEGG COMPOUND:] synonym: "phorbol 12,13-dibutyrate" RELATED [ChemIDplus:] synonym: "Phorbol-12,13-dibutyrate" RELATED [KEGG COMPOUND:] xref: Beilstein:6551234 "Beilstein Registry Number" xref: ChemIDplus:37558-16-0 "CAS Registry Number" xref: KEGG COMPOUND:37558-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C03634 "KEGG COMPOUND" is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:17600 name: hexadecanal alt_id: CHEBI:14395 alt_id: CHEBI:14729 alt_id: CHEBI:19159 alt_id: CHEBI:24539 alt_id: CHEBI:5695 def: "A fatty aldehyde that has formula C16H32O." [] synonym: "1-hexadecanal" RELATED [NIST Chemistry WebBook:] synonym: "16-Hexadecanal" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C16H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "hexadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexadecanal" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NIOYUNMRJMEDGI-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "n-hexadecanal" RELATED [NIST Chemistry WebBook:] synonym: "Palmitaldehyde" RELATED [KEGG COMPOUND:] xref: Beilstein:1772756 "Beilstein Registry Number" xref: ChemIDplus:629-80-1 "CAS Registry Number" xref: Gmelin:722456 "Gmelin Registry Number" xref: KEGG COMPOUND:629-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C00517 "KEGG COMPOUND" xref: LIPID MAPS:LMFA06000088 "LIPID MAPS instance" xref: NIST Chemistry WebBook:629-80-1 "CAS Registry Number" is_a: CHEBI:35746 ! fatty aldehyde [Term] id: CHEBI:17601 name: 6,7-dimethyl-8-(1-D-ribityl)lumazine alt_id: CHEBI:12185 alt_id: CHEBI:20682 alt_id: CHEBI:2154 synonym: "1-deoxy-1-[6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-Dimethyl-8-(1'-D-ribityl)lumazine" RELATED [ChemIDplus:] synonym: "6,7-dimethyl-8-(1-D-ribityl)lumazine" EXACT [ChEBI:] synonym: "6,7-Dimethyl-8-(1-D-ribityl)lumazine" EXACT [KEGG COMPOUND:] synonym: "6,7-dimethyl-8-(D-ribityl)lumazine" RELATED [ChEBI:] synonym: "6,7-Dimethyl-8-ribityllumazine" RELATED [ChEBI:] synonym: "C13H18N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nc2c(nc(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C" RELATED SMILES [ChEBI:] synonym: "DMDRL" RELATED [ChemIDplus:] synonym: "InChI=1/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDXRJZUAJBNFL-FODSXABXDO" RELATED InChIKey [ChEBI:] xref: Beilstein:47879 "Beilstein Registry Number" xref: ChemIDplus:5118-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C04332 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15963 ! D-ribitol relationship: has_functional_parent CHEBI:16489 ! lumazine [Term] id: CHEBI:17602 name: 4-aminophenol alt_id: CHEBI:12001 alt_id: CHEBI:1856 alt_id: CHEBI:20395 alt_id: CHEBI:278581 alt_id: CHEBI:40037 def: "The one of three amino derivatives of phenol which has the single amino substituent located para to the phenolic -OH group." [] synonym: "4-Aminobenzenol" RELATED [KEGG COMPOUND:] synonym: "4-aminophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminophenol" EXACT [KEGG COMPOUND:] synonym: "4-AMINOPHENOL" EXACT [PDBeChem:] synonym: "4-Hydroxyaniline" RELATED [KEGG COMPOUND:] synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLIKAWJENQZMHA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Aminophenol" RELATED [KEGG COMPOUND:] synonym: "p-hydroxyaniline" RELATED [NIST Chemistry WebBook:] xref: Beilstein:385836 "Beilstein Registry Number" xref: ChemIDplus:123-30-8 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:1395635 "PubMed citation" xref: Gmelin:2926 "Gmelin Registry Number" xref: KEGG COMPOUND:123-30-8 "CAS Registry Number" xref: KEGG COMPOUND:C02372 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-30-8 "CAS Registry Number" xref: PDBeChem:4NL "PDBeChem" xref: UM-BBD:c0090 "UM-BBD compID" is_a: CHEBI:28829 ! aminophenol [Term] id: CHEBI:17604 name: N(6)-methyl-L-lysine alt_id: CHEBI:12671 alt_id: CHEBI:21888 alt_id: CHEBI:7418 def: "A L-lysine derivative that has formula C7H16N2O2." [] synonym: "(2S)-2-amino-6-(methylamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-6-methylaminohexanoic acid" RELATED [ChEBI:] synonym: "C7H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "epsilon-methyllysine" RELATED [ChEBI:] synonym: "Epsilon-N-methyllysine" RELATED [ChemIDplus:] synonym: "InChI=1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNASZJZHFPQLE-GRKKCKJYDF" RELATED InChIKey [ChEBI:] synonym: "N(6)-methyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-Methyllysine" RELATED [ChemIDplus:] synonym: "N(zeta)-methyllysine" RELATED [ChEBI:] synonym: "N-Epsilon-methyllysine" RELATED [ChemIDplus:] synonym: "N-methyl-L-lysine" RELATED [ChEBI:] synonym: "N6-Methyl-L-lysine" RELATED [KEGG COMPOUND:] xref: Beilstein:1931417 "Beilstein Registry Number" xref: ChemIDplus:1188-07-4 "CAS Registry Number" is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:17605 name: 2-formylbenzoic acid alt_id: CHEBI:1037 alt_id: CHEBI:11538 alt_id: CHEBI:19497 alt_id: CHEBI:495627 def: "A benzaldehyde that has formula C8H6O3." [] synonym: "2-Carboxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-formylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-formylbenzoic acid" EXACT [UniProt:] synonym: "[H]C(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DYNFCHNNOHNJFG-KZFATGLACX" RELATED InChIKey [ChEBI:] synonym: "o-Formylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "o-formylbenzoic acid" RELATED [ChEBI:] synonym: "Phthalaldehydic acid" RELATED [KEGG COMPOUND:] xref: ChEBI:c0448 "UM-BBD compID" xref: KEGG COMPOUND:119-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C03057 "KEGG COMPOUND" is_a: CHEBI:22698 ! benzaldehydes [Term] id: CHEBI:17606 name: diiodine alt_id: CHEBI:14461 alt_id: CHEBI:5947 def: "Molecule comprising two covalently bonded iodine atoms." [] synonym: "diiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "I2" RELATED [IUPAC:] synonym: "I2" RELATED [KEGG COMPOUND:] synonym: "I2" RELATED FORMULA [KEGG COMPOUND:] synonym: "II" RELATED SMILES [ChEBI:] synonym: "InChI=1/I2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNDPGZBMCMUPRI-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Iodine" RELATED [KEGG COMPOUND:] synonym: "Jod" RELATED [NIST Chemistry WebBook:] synonym: "molecular iodine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3587194 "Beilstein Registry Number" xref: ChemIDplus:7553-56-2 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: Gmelin:1160 "Gmelin Registry Number" xref: KEGG COMPOUND:7553-56-2 "CAS Registry Number" xref: KEGG COMPOUND:C01382 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7553-56-2 "CAS Registry Number" is_a: CHEBI:36891 ! diatomic iodine [Term] id: CHEBI:17607 name: 1,5-dihydroriboflavin alt_id: CHEBI:26527 def: "A dihydroriboflavin that has formula C17H22N4O6." [] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1/f/h19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGSVWAYHEWEQET-FRHBKECEDD" RELATED InChIKey [ChEBI:] synonym: "Reduced riboflavin" RELATED [KEGG COMPOUND:] xref: Beilstein:1232017 "Beilstein Registry Number" xref: KEGG COMPOUND:C01007 "KEGG COMPOUND" is_a: CHEBI:15031 ! dihydroriboflavins relationship: is_tautomer_of CHEBI:8798 ! 4a,5-dihydroriboflavin [Term] id: CHEBI:17608 name: D-aldohexose alt_id: CHEBI:12990 alt_id: CHEBI:21038 def: "Any D-aldose having a chain of six carbon atoms in the molecule." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-aldohexose" EXACT [UniProt:] synonym: "D-aldohexoses" RELATED [ChEBI:] is_a: CHEBI:33917 ! aldohexose is_a: CHEBI:4194 ! D-hexose [Term] id: CHEBI:17609 name: cortisol 21-acetate alt_id: CHEBI:118113 alt_id: CHEBI:14024 alt_id: CHEBI:23394 alt_id: CHEBI:250313 alt_id: CHEBI:3894 def: "A cortisol ester that has formula C23H32O6." [] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "21-O-acetylcortisol" RELATED [JCBN:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "C23H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cortell" RELATED [KEGG COMPOUND:] synonym: "Cortisol 21-acetate" EXACT [KEGG COMPOUND:] synonym: "cortisol acetate" RELATED [ChEBI:] synonym: "hydrocortisone 21-acetate" RELATED [ChEBI:] synonym: "Hydrocortisone acetate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALEXXDVDDISNDU-JZYPGELDBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2066841 "Beilstein Registry Number" xref: DrugBank:DB00741 "DrugBank" xref: KEGG COMPOUND:50-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C02821 "KEGG COMPOUND" xref: KEGG DRUG:D00165 "KEGG DRUG" xref: LIPID MAPS:LMST02030093 "LIPID MAPS instance" is_a: CHEBI:23396 ! cortisol ester [Term] id: CHEBI:17610 name: 3-nitroacrylic acid alt_id: CHEBI:11863 alt_id: CHEBI:1610 alt_id: CHEBI:20144 synonym: "3-Nitroacrylate" RELATED [KEGG COMPOUND:] synonym: "3-nitroprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBNRADMGBBUWJK-ZIAYUHQZDY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02231 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18308 ! acrylic acid [Term] id: CHEBI:17611 name: 3-hydroxycyclohexanone alt_id: CHEBI:11832 alt_id: CHEBI:1542 alt_id: CHEBI:20069 def: "A hydroxycyclohexanone that has formula C6H10O2." [] synonym: "3-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxycyclohexan-1-one" RELATED [ChEBI:] synonym: "3-Hydroxycyclohexanone" EXACT [KEGG COMPOUND:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWEVQGUWCLBRMJ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "OC1CCCC(=O)C1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03228 "KEGG COMPOUND" is_a: CHEBI:24693 ! hydroxycyclohexanone [Term] id: CHEBI:17612 name: (3,4-dihydroxyphenyl)acetate alt_id: CHEBI:11696 alt_id: CHEBI:11697 alt_id: CHEBI:19889 synonym: "(3,4-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "homoprotocatechuate" RELATED [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFFZDZCDUFSOFZ-UICIYXCWCR" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1O" RELATED SMILES [ChEBI:] xref: ChEBI:C01161 "KEGG COMPOUND" xref: UM-BBD:c0272 "UM-BBD compID" relationship: has_functional_parent CHEBI:18401 ! phenylacetate relationship: is_conjugate_base_of CHEBI:41941 ! (3,4-dihydroxyphenyl)acetic acid [Term] id: CHEBI:17613 name: all-trans-heptaprenyl diphosphate alt_id: CHEBI:10191 alt_id: CHEBI:12778 alt_id: CHEBI:22342 def: "A heptaprenyl diphosphate that has formula C35H60O7P2." [] synonym: "(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Heptaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "all-trans-heptaprenyl diphosphate" EXACT [ChEBI:] synonym: "C35H60O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+/f/h36-37,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=LSJLEXWXRKTZAJ-HWXHBQJMDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04216 "KEGG COMPOUND" is_a: CHEBI:53046 ! heptaprenyl diphosphate [Term] id: CHEBI:17614 name: 5-methyltetrahydropteroyltri-L-glutamic acid alt_id: CHEBI:12147 alt_id: CHEBI:20613 alt_id: CHEBI:2099 def: "A tetrahydropteroyltri-L-glutamate that has formula C30H39N9O12." [] synonym: "5-Methyltetrahydropteroyltri-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C30H39N9O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1/f/h33-36,38,42,46,48,50H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HVRNKDVLFAVCJF-MNLPCKSFDP" RELATED InChIKey [ChEBI:] synonym: "N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04489 "KEGG COMPOUND" is_a: CHEBI:26920 ! tetrahydropteroyltri-L-glutamate [Term] id: CHEBI:17615 name: 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol alt_id: CHEBI:11144 alt_id: CHEBI:12950 alt_id: CHEBI:4151 alt_id: CHEBI:493 synonym: "1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "3-beta-D-Galactosyl-1,2-diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "C11H16O10R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Galactosyldiacylglycerol" RELATED [KEGG COMPOUND:] synonym: "MGDG" RELATED [KEGG COMPOUND:] synonym: "Monogalactosyl-diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "Monogalactosyldiglyceride" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03692 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17815 ! 1,2-diacyl-sn-glycerol [Term] id: CHEBI:17616 name: all-trans-retinyl palmitate alt_id: CHEBI:12784 alt_id: CHEBI:26542 alt_id: CHEBI:608441 alt_id: CHEBI:8819 def: "A retinyl palmitate that has formula C36H60O2." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Retinyl palmitate" EXACT [KEGG COMPOUND:] synonym: "C36H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+" RELATED InChI [ChEBI:] synonym: "InChIKey=VYGQUTWHTHXGQB-FFHKNEKCBB" RELATED InChIKey [ChEBI:] synonym: "Retinol palmitate" RELATED [KEGG COMPOUND:] synonym: "Retinyl palmitate" RELATED [KEGG COMPOUND:] synonym: "Vitamin A palmitate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:79-81-2 "CAS Registry Number" xref: KEGG COMPOUND:C02588 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01090013 "LIPID MAPS instance" is_a: CHEBI:15040 ! retinyl palmitate relationship: has_functional_parent CHEBI:17336 ! all-trans-retinol [Term] id: CHEBI:17617 name: L-fuculose alt_id: CHEBI:13103 alt_id: CHEBI:21295 alt_id: CHEBI:6219 def: "A deoxyketohexose that has formula C6H12O5." [] synonym: "6-deoxy-L-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-tagatose" RELATED [ChEBI:] synonym: "[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZNPNKJXABGCRC-LFRDXLMFBF" RELATED InChIKey [ChEBI:] synonym: "L-Fuculose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01721 "KEGG COMPOUND" is_a: CHEBI:24965 ! deoxyketohexose [Term] id: CHEBI:17618 name: bis-D-fructose 2',1:2,1'-dianhydride alt_id: CHEBI:13915 alt_id: CHEBI:22895 alt_id: CHEBI:3123 def: "A sugar anhydride that has formula C12H20O10." [] synonym: "Bis-D-fructose 2',1:2,1'-dianhydride" EXACT [KEGG COMPOUND:] synonym: "C12H20O10" RELATED FORMULA [ChEBI:] synonym: "Di-D-fructose 1,2'-2,1' dianhydride" RELATED [ChemIDplus:] synonym: "Difructose anhydride I" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKOQIDXJOZQKIG-IYDDCBTQBZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@]2(CO[C@@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:29826 "Beilstein Registry Number" xref: ChemIDplus:3568-49-8 "CAS Registry Number" xref: KEGG COMPOUND:C04333 "KEGG COMPOUND" is_a: CHEBI:33922 ! sugar anhydride [Term] id: CHEBI:17619 name: 4-(3-methylbut-2-enyl)-L-tryptophan alt_id: CHEBI:11933 alt_id: CHEBI:1766 alt_id: CHEBI:20288 def: "A tryptophan derivative that has formula C16H20N2O2." [] synonym: "4-(3-methylbut-2-en-1-yl)-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-Methylbut-2-enyl)-L-tryptophan" EXACT [KEGG COMPOUND:] synonym: "4-(3-methylbut-2-enyl)-L-tryptophan" EXACT [ChEBI:] synonym: "C16H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZSPRSJAOSKAAT-VKDSSWMGDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04290 "KEGG COMPOUND" is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:17620 name: ferulic acid alt_id: CHEBI:14260 alt_id: CHEBI:147409 alt_id: CHEBI:24030 alt_id: CHEBI:5046 def: "A member of the ferulic acids that has formula C10H10O4." [] synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" RELATED [ChEBI:] synonym: "4-Hydroxy-3-methoxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [ChEBI:] synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(O)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "Ferulic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSEBMYQBYZTDHS-FSWHEDRIDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1135-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C01494 "KEGG COMPOUND" is_a: CHEBI:24031 ! ferulic acids [Term] id: CHEBI:17621 name: FMN alt_id: CHEBI:13317 alt_id: CHEBI:21127 alt_id: CHEBI:42587 alt_id: CHEBI:4960 def: "A flavin mononucleotide that has formula C17H21N4O9P." [] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" RELATED [PDBeChem:] synonym: "C17H21N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "FLAVIN MONONUCLEOTIDE" RELATED [PDBeChem:] synonym: "Flavin mononucleotide" RELATED [KEGG COMPOUND:] synonym: "FMN" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/f/h20,27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=FVTCRASFADXXNN-DDLGOASUDN" RELATED InChIKey [ChEBI:] synonym: "Riboflavin-5-phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:68086 "Beilstein Registry Number" xref: ChemIDplus:146-17-8 "CAS Registry Number" xref: COMe:MOL000043 "COMe" xref: Gmelin:477717 "Gmelin Registry Number" xref: KEGG COMPOUND:146-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C00061 "KEGG COMPOUND" xref: PDBeChem:FMN "PDBeChem" is_a: CHEBI:24041 ! flavin mononucleotide [Term] id: CHEBI:17622 name: dUMP alt_id: CHEBI:10532 alt_id: CHEBI:14094 alt_id: CHEBI:19263 alt_id: CHEBI:453181 def: "A deoxyuridine phosphate that has formula C9H13N2O8P." [] synonym: "2'-deoxy-5'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyuridine 5'-monophosphate" RELATED [ChEBI:] synonym: "2'-Deoxyuridine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H13N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyuridine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyuridine monophosphate" RELATED [KEGG COMPOUND:] synonym: "deoxyuridylate" RELATED [ChEBI:] synonym: "Deoxyuridylic acid" RELATED [KEGG COMPOUND:] synonym: "dUMP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h10,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSRLJPSBLDHEIO-KGOHLMIXDS" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:964-26-1 "CAS Registry Number" xref: KEGG COMPOUND:C00365 "KEGG COMPOUND" is_a: CHEBI:23641 ! deoxyuridine phosphate is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:17623 name: cyclomaltodextrin alt_id: CHEBI:14056 alt_id: CHEBI:23488 alt_id: CHEBI:4020 is_a: CHEBI:25140 ! maltodextrin [Term] id: CHEBI:17624 name: dolichyl beta-D-mannosyl phosphate alt_id: CHEBI:14192 alt_id: CHEBI:23881 alt_id: CHEBI:4690 def: "A dolichyl D-mannosyl phosphate that has formula C31H55O9P." [] synonym: "C31H55O9P" RELATED FORMULA [ChEBI:] synonym: "Dolichyl beta-D-mannosyl phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1/f/h36H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGLXCEGQRIYVRV-KZEXXKIHDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:15809 ! dolichyl D-mannosyl phosphate [Term] id: CHEBI:17625 name: dUTP alt_id: CHEBI:10533 alt_id: CHEBI:14095 alt_id: CHEBI:19264 alt_id: CHEBI:470155 def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C9H15N2O14P3." [] synonym: "2'-deoxyuridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyuridine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-Deoxyuridine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H15N2O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "deoxyuridine triphosphate" RELATED [ChEBI:] synonym: "dUTP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h10,15-16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHCYMLUZIRLXAA-KMOJLAMBDR" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00460 "KEGG COMPOUND" is_a: CHEBI:23641 ! deoxyuridine phosphate is_a: CHEBI:37043 ! pyrimidine 2'-deoxyribonucleoside 5'-triphosphate [Term] id: CHEBI:17626 name: citraconic acid alt_id: CHEBI:11623 alt_id: CHEBI:1207 alt_id: CHEBI:19704 def: "A dicarboxylic acid that has formula C5H6O4." [] synonym: "(2Z)-2-methylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylmaleic acid" RELATED [ChEBI:] synonym: "[H]\\C(C(O)=O)=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-Methylbutenedioic acid" RELATED [ChemIDplus:] synonym: "Citraconic acid" EXACT [ChemIDplus:] synonym: "Citraconic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGQIOMVPPMNR-LVWZYMSADS" RELATED InChIKey [ChEBI:] synonym: "Methylmaleic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:498-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C02226 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:18300 ! maleic acid relationship: is_conjugate_acid_of CHEBI:30719 ! citraconate(2-) [Term] id: CHEBI:17627 name: ferroheme b alt_id: CHEBI:14957 alt_id: CHEBI:5651 def: "A ferroheme that has formula C34H32FeN4O4." [] synonym: "(protoporphyrinato)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)" RELATED [IUPAC:] synonym: "[Fe(ppIX)]" RELATED [IUPAC:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "Fe(ppIX)" RELATED [ChEBI:] synonym: "ferroprotoheme" RELATED [ChEBI:] synonym: "ferroprotoporphyrin IX" RELATED [ChemIDplus:] synonym: "ferrous protoheme" RELATED [ChemIDplus:] synonym: "ferrous protoheme IX" RELATED [ChemIDplus:] synonym: "Haem" RELATED [KEGG COMPOUND:] synonym: "Heme" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KABFMIBPWCXCRK-GLDYWSIJDR" RELATED InChIKey [ChEBI:] synonym: "iron(II) protoporphyrin IX" RELATED [ChemIDplus:] synonym: "protoferroheme" RELATED [ChEBI:] synonym: "protoheme" RELATED [UniProt:] synonym: "Protoheme" RELATED [KEGG COMPOUND:] xref: Beilstein:953574 "Beilstein Registry Number" xref: ChemIDplus:14875-96-8 "CAS Registry Number" xref: Gmelin:95291 "Gmelin Registry Number" xref: KEGG COMPOUND:14875-96-8 "CAS Registry Number" xref: KEGG COMPOUND:C00032 "KEGG COMPOUND" is_a: CHEBI:26355 ! heme b is_a: CHEBI:38573 ! ferroheme [Term] id: CHEBI:17628 name: aminoacetaldehyde alt_id: CHEBI:13766 alt_id: CHEBI:165969 alt_id: CHEBI:22486 alt_id: CHEBI:2647 alt_id: CHEBI:42833 def: "An amino aldehyde that has formula C2H5NO." [] synonym: "aminoacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminoacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H5NO/c3-1-2-4/h2H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LYIIBVSRGJSHAV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "NCC=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06735 "KEGG COMPOUND" is_a: CHEBI:22492 ! amino aldehyde [Term] id: CHEBI:17630 name: kanamycin A alt_id: CHEBI:102136 alt_id: CHEBI:124082 alt_id: CHEBI:14487 alt_id: CHEBI:24945 alt_id: CHEBI:24947 alt_id: CHEBI:425239 alt_id: CHEBI:43482 alt_id: CHEBI:591668 alt_id: CHEBI:6106 def: "A kanamycin that has formula C18H36N4O11." [] synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside" RELATED [ChemIDplus:] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C18H36N4O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBUJHOSQTJFQJX-NOAMYHISBU" RELATED InChIKey [ChEBI:] synonym: "KANAMYCIN A" EXACT [PDBeChem:] synonym: "Kanamycin A" EXACT [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] xref: Beilstein:61647 "Beilstein Registry Number" xref: ChemIDplus:59-01-8 "CAS Registry Number" xref: Gmelin:2044856 "Gmelin Registry Number" xref: KEGG COMPOUND:59-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C01822 "KEGG COMPOUND" xref: PDBeChem:KAN "PDBeChem" is_a: CHEBI:24951 ! kanamycins [Term] id: CHEBI:17631 name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp alt_id: CHEBI:11164 alt_id: CHEBI:525 def: "A tetrasaccharide that has formula C24H42O21." [] synonym: "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp" EXACT [JCBN:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXPDEZAEUSDDQF-YCPSAUHXBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04861 "KEGG COMPOUND" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:17632 name: nitrate alt_id: CHEBI:14654 alt_id: CHEBI:411381 alt_id: CHEBI:44487 def: "A nitrogen oxoanion that has formula NO3." [] synonym: "[NO3](-)" RELATED [IUPAC:] synonym: "[O-]N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO3/c2-1(3)4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHNBFGGVMKEFGY-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "NITRATE ION" RELATED [PDBeChem:] synonym: "nitrate(1-)" RELATED [ChemIDplus:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "NO3(-)" RELATED [IUPAC:] synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3587575 "Beilstein Registry Number" xref: ChemIDplus:14797-55-8 "CAS Registry Number" xref: Gmelin:1574 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14797-55-8 "CAS Registry Number" xref: PDBeChem:NO3 "PDBeChem" is_a: CHEBI:33458 ! nitrogen oxoanion relationship: is_conjugate_base_of CHEBI:48107 ! nitric acid [Term] id: CHEBI:17633 name: guanosine 3',5'-bis(diphosphate) alt_id: CHEBI:14376 alt_id: CHEBI:24445 alt_id: CHEBI:42747 alt_id: CHEBI:5565 def: "A guanosine bisphosphate that has formula C10H17N5O17P4." [] synonym: "C10H17N5O17P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Guanosine 3',5'-bis(diphosphate)" EXACT [KEGG COMPOUND:] synonym: "guanosine 3',5'-bis(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 3'-diphosphate 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-diphosphate,3'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "GUANOSINE-5',3'-TETRAPHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h14,18-19,21-22,24,26H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUFLLCUFNHESEH-HJYRMUNODY" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01228 "KEGG COMPOUND" xref: PDBeChem:G4P "PDBeChem" is_a: CHEBI:37124 ! guanosine bisphosphate [Term] id: CHEBI:17634 name: D-glucose alt_id: CHEBI:12965 alt_id: CHEBI:20999 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D(+)-glucose" RELATED [ChemIDplus:] synonym: "D-(+)-glucose" RELATED [NIST Chemistry WebBook:] synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "dextrose" RELATED [NIST Chemistry WebBook:] synonym: "grape sugar" RELATED [ChemIDplus:] synonym: "Traubenzucker" RELATED [ChemIDplus:] xref: ChemIDplus:50-99-7 "CAS Registry Number" xref: NIST Chemistry WebBook:50-99-7 "CAS Registry Number" is_a: CHEBI:17234 ! glucose is_a: CHEBI:17608 ! D-aldohexose [Term] id: CHEBI:17636 name: sphingomyelin alt_id: CHEBI:15101 alt_id: CHEBI:26740 alt_id: CHEBI:9223 def: "Any of a class of phospholipids in which the amino group of sphingosine is in amide linkage with one of several fatty acids, while the terminal hydroxy group of sphingosine is esterified to phosphorylcholine." [] synonym: "C24H49N2O6PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "ceramide phosphocholine" RELATED [ChEBI:] synonym: "N-acyl-4-sphingenyl-1-O-phosphorylcholines" RELATED [ChEBI:] synonym: "Sphingomyelin" EXACT [KEGG COMPOUND:] synonym: "sphingomyelins" RELATED [ChEBI:] xref: CiteXplore:3196084 "PubMed citation" xref: KEGG COMPOUND:C00550 "KEGG COMPOUND" is_a: CHEBI:17761 ! ceramide is_a: CHEBI:23217 ! cholines is_a: CHEBI:35786 ! phosphosphingolipid relationship: is_conjugate_acid_of CHEBI:58216 ! sphingomyelin betaine [Term] id: CHEBI:17637 name: 6-methylsalicylic acid alt_id: CHEBI:1165 alt_id: CHEBI:19649 alt_id: CHEBI:20743 alt_id: CHEBI:2218 alt_id: CHEBI:28178 alt_id: CHEBI:545079 alt_id: CHEBI:605834 synonym: "2,6-Cresotic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxy-o-toluic acid" RELATED [ChemIDplus:] synonym: "6-Methylsalicylic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCJMNOSIAGSZBM-KZFATGLACI" RELATED InChIKey [ChEBI:] synonym: "Methylsalicylic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:2208693 "Beilstein Registry Number" xref: KEGG COMPOUND:567-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C02657 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13010002 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:16914 ! salicylic acid relationship: is_conjugate_acid_of CHEBI:36658 ! 6-methylsalicylate [Term] id: CHEBI:17639 name: 3-oxo-5beta-cholanic acid alt_id: CHEBI:1623 alt_id: CHEBI:20151 alt_id: CHEBI:20152 alt_id: CHEBI:363954 alt_id: CHEBI:542158 def: "An oxo-5beta-cholanic acid that has formula C24H38O3." [] synonym: "3-ketolithocholic acid" RELATED [ChemIDplus:] synonym: "3-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "3-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C24H38O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=KIQFUORWRVZTHT-ZWLHYNOIDS" RELATED InChIKey [ChEBI:] xref: Beilstein:3218542 "Beilstein Registry Number" xref: ChemIDplus:1553-56-6 "CAS Registry Number" xref: KEGG COMPOUND:C03070 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010127 "LIPID MAPS instance" is_a: CHEBI:25753 ! oxo-5beta-cholanic acid relationship: is_conjugate_acid_of CHEBI:11867 ! 3-oxo-5beta-cholanate [Term] id: CHEBI:17640 name: 3-(indol-3-yl)pyruvate alt_id: CHEBI:11113 alt_id: CHEBI:11738 alt_id: CHEBI:14454 alt_id: CHEBI:24816 def: "An indol-3-yl carboxylic acid anion that has formula C11H8NO3." [] synonym: "3-(1H-indol-3-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C11H8NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1/fC11H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSTKLPZEZYGQPY-SPOHUJRSCY" RELATED InChIKey [ChEBI:] synonym: "indole-3-pyruvate" RELATED [ChEBI:] is_a: CHEBI:38468 ! indol-3-yl carboxylic acid anion relationship: is_conjugate_base_of CHEBI:29750 ! 3-(indol-3-yl)pyruvic acid [Term] id: CHEBI:17641 name: 1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:11181 alt_id: CHEBI:18951 alt_id: CHEBI:553 def: "A cyclohexadienecarboxylic acid that has formula C8H10O4." [] synonym: "1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1,2-dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" RELATED [ChEBI:] synonym: "1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" RELATED [UniProt:] synonym: "1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=CC(O)(C1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRMZRLNCOVFJZ-KZFATGLACV" RELATED InChIKey [ChEBI:] xref: ChEBI:c0244 "UM-BBD compID" xref: KEGG COMPOUND:C06720 "KEGG COMPOUND" is_a: CHEBI:23468 ! cyclohexadienecarboxylic acid [Term] id: CHEBI:17642 name: pentachlorophenol alt_id: CHEBI:14745 alt_id: CHEBI:224921 alt_id: CHEBI:25871 alt_id: CHEBI:49821 alt_id: CHEBI:7971 def: "A chlorophenol that has formula C6HCl5O." [] synonym: "2,3,4,5,6-pentachlorophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6HCl5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUPBVBPLAPZRR-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "PCP" RELATED [KEGG COMPOUND:] synonym: "pentachlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentachlorophenol" EXACT [KEGG COMPOUND:] synonym: "PENTACHLOROPHENOL" EXACT [PDBeChem:] xref: ChemIDplus:1285380 "Beilstein Registry Number" xref: ChemIDplus:87-86-5 "CAS Registry Number" xref: Gmelin:102794 "Gmelin Registry Number" xref: KEGG COMPOUND:87-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C02575 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-86-5 "CAS Registry Number" xref: PDBeChem:PCI "PDBeChem" xref: UM-BBD:c0326 "UM-BBD compID" is_a: CHEBI:23150 ! chlorophenol relationship: has_functional_parent CHEBI:47136 ! pentachlorobenzene [Term] id: CHEBI:17643 name: 9-riburonosylhypoxanthine alt_id: CHEBI:12274 alt_id: CHEBI:2338 def: "A purine nucleoside that has formula C10H10N4O6." [] synonym: "9-(beta-D-ribofuranosyluronic acid)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(beta-D-ribofuranuronosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "9-Riburonosylhypoxanthine" EXACT [KEGG COMPOUND:] synonym: "C10H10N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5+,6-,9+/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=YALKLGGFZOUJBN-FHZBIVHLDS" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n2cnc3C(=O)NC=Nc23" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11631 "KEGG COMPOUND" is_a: CHEBI:26394 ! purine nucleoside relationship: has_functional_parent CHEBI:17368 ! hypoxanthine [Term] id: CHEBI:17644 name: putidaredoxin alt_id: CHEBI:8649 is_a: CHEBI:48961 ! adrenodoxin-type ferredoxin [Term] id: CHEBI:17645 name: 4-acetamidobutanoic acid alt_id: CHEBI:1777 alt_id: CHEBI:20303 synonym: "4-(acetylamino)butyrate" RELATED [ChEBI:] synonym: "4-Acetamidobutanoate" RELATED [KEGG COMPOUND:] synonym: "4-acetamidobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetamidobutyrate" RELATED [ChEBI:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZTFMUBKZQVKLK-AUDIXQRPCS" RELATED InChIKey [ChEBI:] synonym: "N4-Acetylaminobutanoate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02946 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:11951 ! 4-acetamidobutanoate [Term] id: CHEBI:17646 name: mevaldic acid alt_id: CHEBI:14606 alt_id: CHEBI:25349 alt_id: CHEBI:6913 def: "A 5-oxo monocarboxylic acid that has formula C6H10O4." [] synonym: "3-hydroxy-3-methyl-5-oxopentanoate" RELATED [ChEBI:] synonym: "3-hydroxy-3-methyl-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWCYSIIDJAVQSK-FZOZFQFYCV" RELATED InChIKey [ChEBI:] synonym: "Mevaldate" RELATED [KEGG COMPOUND:] synonym: "mevaldic acid" EXACT [UniProt:] synonym: "Mevaldic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:541-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C00772 "KEGG COMPOUND" is_a: CHEBI:35952 ! 5-oxo monocarboxylic acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:17647 name: 2-dehydro-3-deoxy-L-arabinonic acid alt_id: CHEBI:1061 alt_id: CHEBI:19533 def: "An arabinonic acid that has formula C5H8O5." [] synonym: "2-Dehydro-3-deoxy-L-arabinonate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-L-arabinonic acid" EXACT [ChEBI:] synonym: "2-Dehydro-3-deoxy-L-pentonate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-L-pentonic acid" RELATED [ChEBI:] synonym: "3-deoxy-L-pent-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-KQRDPJTJDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00684 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33843 ! arabinonic acids relationship: has_functional_parent CHEBI:33510 ! L-arabinonic acid relationship: is_conjugate_acid_of CHEBI:35173 ! 2-dehydro-3-deoxy-L-arabinonate relationship: is_enantiomer_of CHEBI:1060 ! 2-dehydro-3-deoxy-D-arabinonic acid [Term] id: CHEBI:17648 name: N-adenylyl-L-phenylalanine alt_id: CHEBI:12587 alt_id: CHEBI:21665 alt_id: CHEBI:7243 def: "A N-adenylyl-amino acid that has formula C19H23N6O8P." [] synonym: "C19H23N6O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1/f/h24,28,30H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OXCQKAQOLIIWJO-MWKZFOKKDH" RELATED InChIKey [ChEBI:] synonym: "N-(5'-adenylyl)-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)N[C@@H](Cc2ccccc2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03709 "KEGG COMPOUND" is_a: CHEBI:21666 ! N-adenylyl-amino acid is_a: CHEBI:25985 ! phenylalanine derivative [Term] id: CHEBI:17649 name: hydroxymalonate(2-) alt_id: CHEBI:11598 alt_id: CHEBI:14422 alt_id: CHEBI:19645 alt_id: CHEBI:46268 def: "A dicarboxylate that has formula C3H2O5." [] synonym: "C3H2O5" RELATED FORMULA [ChEBI:] synonym: "hydroxypropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2/fC3H2O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBFUDYVXSDBQM-SNMYEHAQCX" RELATED InChIKey [ChEBI:] synonym: "OC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "TARTRONATE" RELATED [PDBeChem:] xref: ChEBI:C02500 "KEGG COMPOUND" xref: Gmelin:325483 "Gmelin Registry Number" xref: PDBeChem:TTN "PDBeChem" is_a: CHEBI:28965 ! dicarboxylate relationship: has_functional_parent CHEBI:15792 ! malonate(2-) relationship: is_conjugate_base_of CHEBI:30844 ! hydroxymalonate(1-) [Term] id: CHEBI:17650 name: cortisol alt_id: CHEBI:101166 alt_id: CHEBI:127606 alt_id: CHEBI:14023 alt_id: CHEBI:206844 alt_id: CHEBI:221725 alt_id: CHEBI:24633 alt_id: CHEBI:3893 alt_id: CHEBI:428188 alt_id: CHEBI:461325 alt_id: CHEBI:529059 alt_id: CHEBI:558213 alt_id: CHEBI:564185 alt_id: CHEBI:615241 def: "Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the " [] synonym: "(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "11beta-hydrocortisone" RELATED [NIST Chemistry WebBook:] synonym: "17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "4-pregnen-11beta,17alpha,21-triol-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cortisol" EXACT [KEGG COMPOUND:] synonym: "hidrocortisona" RELATED INN [ChemIDplus:] synonym: "hydrocortisone" RELATED INN [ChemIDplus:] synonym: "Hydrocortisone" RELATED [KEGG COMPOUND:] synonym: "hydrocortisonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYGXADMDTFJGBT-VWUMJDOOBO" RELATED InChIKey [ChEBI:] synonym: "Kendall's compound F" RELATED [KEGG COMPOUND:] synonym: "Reichstein's substance M" RELATED [KEGG COMPOUND:] xref: Beilstein:1354819 "Beilstein Registry Number" xref: ChemIDplus:50-23-7 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: DrugBank:DB00741 "DrugBank" xref: KEGG COMPOUND:50-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C00735 "KEGG COMPOUND" xref: KEGG DRUG:D00088 "KEGG DRUG" xref: LIPID MAPS:LMST02030001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:50-23-7 "CAS Registry Number" xref: Patent:US2602769 "Patent" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:17652 name: 3-hydroxy-L-glutamate(2-) alt_id: CHEBI:11822 alt_id: CHEBI:20053 synonym: "(2S)-2-amino-3-hydroxypentanedioate" RELATED [IUPAC:] synonym: "3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2?,4-/m0/s1/fC5H7NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-WBRUZALGDC" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C03066 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 ! L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:32810 ! 3-hydroxy-L-glutamate(1-) [Term] id: CHEBI:17654 name: electron acceptor alt_id: CHEBI:14207 alt_id: CHEBI:14716 alt_id: CHEBI:7835 def: "A substance to which an electron may be transferred." [] synonym: "electron acceptor" EXACT IUPAC_NAME [IUPAC:] synonym: "Elektronenakzeptor" RELATED [ChEBI:] synonym: "oxidized donor" RELATED [UniProt:] synonym: "Oxidized donor" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02177 "KEGG COMPOUND" is_a: CHEBI:15339 ! acceptor [Term] id: CHEBI:17655 name: 4-hydroxy-2-oxopentanoic acid alt_id: CHEBI:11994 alt_id: CHEBI:1840 alt_id: CHEBI:20377 def: "A 4-hydroxy monocarboxylic acid that has formula C5H8O4." [] synonym: "4-Hydroxy-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-2-oxopentanoic acid" EXACT [UniProt:] synonym: "4-Hydroxy-2-oxovalerate" RELATED [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKQINMYQUXOCH-FZOZFQFYCH" RELATED InChIKey [ChEBI:] xref: ChEBI:c0101 "UM-BBD compID" xref: ChemIDplus:3318-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C03589 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:35970 ! 4-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:17656 name: (R)-mandelic acid alt_id: CHEBI:18689 alt_id: CHEBI:190248 alt_id: CHEBI:344 alt_id: CHEBI:45338 def: "A mandelic acid that has formula C8H8O3." [] synonym: "(-)-(R)-mandelic acid" RELATED [ChemIDplus:] synonym: "(-)-alpha-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "(-)-mandelic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-hydroxy-2-phenylacetic acid" RELATED [ChEBI:] synonym: "(2R)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-hydroxy(phenyl)ethanoic acid" RELATED [PDBeChem:] synonym: "(R)-2-Hydroxy-2-phenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-alpha-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "(R)-alpha-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "(R)-MANDELIC ACID" EXACT [PDBeChem:] synonym: "(R)-Mandelic acid" EXACT [KEGG COMPOUND:] synonym: "(R)-Mandelsaeure" RELATED [ChEBI:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D(-)-mandelic acid" RELATED [ChemIDplus:] synonym: "D-2-phenylglycolic acid" RELATED [ChemIDplus:] synonym: "D-mandelic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-WHOHDODWDM" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2691094 "Beilstein Registry Number" xref: ChemIDplus:611-71-2 "CAS Registry Number" xref: Gmelin:69018 "Gmelin Registry Number" xref: KEGG COMPOUND:C01983 "KEGG COMPOUND" xref: PDBeChem:RMN "PDBeChem" is_a: CHEBI:35825 ! mandelic acid relationship: is_conjugate_acid_of CHEBI:32382 ! (R)-mandelate relationship: is_enantiomer_of CHEBI:32800 ! (S)-mandelic acid [Term] id: CHEBI:17658 name: tylosin alt_id: CHEBI:104679 alt_id: CHEBI:15275 alt_id: CHEBI:164102 alt_id: CHEBI:264021 alt_id: CHEBI:27172 alt_id: CHEBI:325410 alt_id: CHEBI:46150 alt_id: CHEBI:474018 alt_id: CHEBI:578854 alt_id: CHEBI:596904 alt_id: CHEBI:9787 def: "A macrolide that has formula C46H77NO17." [] synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H77NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBPYTXDJUQJLPQ-VMXQISHHBH" RELATED InChIKey [ChEBI:] synonym: "Tylosin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1401-69-0 "CAS Registry Number" xref: KEGG COMPOUND:C01457 "KEGG COMPOUND" xref: LIPID MAPS:LMPK04000004 "LIPID MAPS instance" is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:17659 name: UDP alt_id: CHEBI:13445 alt_id: CHEBI:27230 alt_id: CHEBI:317096 alt_id: CHEBI:9802 def: "A pyrimidine ribonucleoside 5'-diphosphate that has formula C9H14N2O12P2." [] synonym: "C9H14N2O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=XCCTYIAWTASOJW-VQFUTFDADZ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "UDP" EXACT [KEGG COMPOUND:] synonym: "uridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Uridine diphosphate" RELATED [ChemIDplus:] xref: Beilstein:64707 "Beilstein Registry Number" xref: ChemIDplus:58-98-0 "CAS Registry Number" xref: KEGG COMPOUND:58-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C00015 "KEGG COMPOUND" xref: KEGG GLYCAN:G10619 "KEGG GLYCAN" is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:37039 ! pyrimidine ribonucleoside 5'-diphosphate [Term] id: CHEBI:17660 name: N(6)-dimethylallyladenine alt_id: CHEBI:12658 alt_id: CHEBI:12669 alt_id: CHEBI:21866 alt_id: CHEBI:46485 alt_id: CHEBI:597444 alt_id: CHEBI:7407 def: "A 6-isopentenylaminopurine that has formula C10H13N5." [] synonym: "6-(gamma,gamma-Dimethylallylamino)purine" RELATED [KEGG COMPOUND:] synonym: "C10H13N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVABZIGRDEKCD-KZZMUEETCB" RELATED InChIKey [ChEBI:] synonym: "iP" RELATED [ChEBI:] synonym: "N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-(3-Methylbut-2-enyl)adenine" RELATED [KEGG COMPOUND:] synonym: "N6-(3-methylbut-2-enyl)adenine" RELATED [ChEBI:] synonym: "N6-(delta2-Isopentenyl)-adenine" RELATED [KEGG COMPOUND:] synonym: "N6-(delta2-isopentenyl)adenine" RELATED [ChEBI:] synonym: "N6-Dimethylallyladenine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:2365-40-4 "CAS Registry Number" xref: KEGG COMPOUND:C04083 "KEGG COMPOUND" is_a: CHEBI:38643 ! 6-isopentenylaminopurine relationship: has_role CHEBI:23530 ! cytokinins [Term] id: CHEBI:17661 name: GDP-6-deoxy-alpha-D-mannose alt_id: CHEBI:13330 alt_id: CHEBI:21156 alt_id: CHEBI:5217 synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GDP-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-D-rhamnose" RELATED [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-DPIAHOHUDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03117 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15820 ! GDP-alpha-D-mannose [Term] id: CHEBI:17663 name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid alt_id: CHEBI:18659 alt_id: CHEBI:318 synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RILHUWWTCSDPAN-ZPXHESKIDH" RELATED InChIKey [ChEBI:] xref: Beilstein:6387163 "Beilstein Registry Number" xref: KEGG COMPOUND:C04546 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:10979 ! (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate [Term] id: CHEBI:17665 name: alpha-D-glucose 6-phosphate alt_id: CHEBI:10245 alt_id: CHEBI:12321 alt_id: CHEBI:22389 alt_id: CHEBI:42748 def: "A D-glucopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "ALPHA-D-GLUCOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-ZPPHWBMEDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1914852 "Beilstein Registry Number" xref: KEGG COMPOUND:C00668 "KEGG COMPOUND" xref: PDBeChem:G6P "PDBeChem" is_a: CHEBI:4170 ! D-glucopyranose 6-phosphate relationship: has_functional_parent CHEBI:17925 ! alpha-D-glucose [Term] id: CHEBI:17666 name: L-ribulose 5-phosphate alt_id: CHEBI:13164 alt_id: CHEBI:21383 alt_id: CHEBI:6296 def: "A ribulose 5-phosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-L-erythro-pent-2-ulose" RELATED [IUPAC:] synonym: "5-O-phosphono-L-ribulose" RELATED [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-IZOGDVGBDQ" RELATED InChIKey [ChEBI:] synonym: "L-erythro-pent-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ribulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6862306 "Beilstein Registry Number" xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C01101 "KEGG COMPOUND" is_a: CHEBI:37455 ! ribulose 5-phosphate relationship: has_functional_parent CHEBI:16880 ! L-ribulose [Term] id: CHEBI:17667 name: 3-hydroxy-3-methyl-2-oxobutanoic acid alt_id: CHEBI:1522 def: "A 2-oxo monocarboxylic acid that has formula C5H8O4." [] synonym: "2-oxo-3-hydroxyisovaleric acid" RELATED [ChEBI:] synonym: "3-hydroxy-3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOPJXBPONYBLB-QDQILVOLCI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04181 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020277 "LIPID MAPS instance" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:11812 ! 3-hydroxy-3-methyl-2-oxobutanoate [Term] id: CHEBI:17668 name: ribonucleoside diphosphate alt_id: CHEBI:15046 alt_id: CHEBI:26557 alt_id: CHEBI:8845 synonym: "C5H11O10P2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ribonucleoside diphosphate" EXACT [KEGG COMPOUND:] synonym: "ribonucleoside diphosphate" EXACT [UniProt:] synonym: "ribonucleoside diphosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C03723 "KEGG COMPOUND" is_a: CHEBI:16862 ! nucleoside diphosphate [Term] id: CHEBI:17671 name: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:12093 alt_id: CHEBI:2023 alt_id: CHEBI:20529 def: "A (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde that has formula C9H11NO6." [] synonym: "(2E,4Z,7S)-7-amino-5-formyl-2-hydroxyocta-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAPFPZKGGMKELA-JALMMGLNDP" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C\\C(C=O)=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04797 "KEGG COMPOUND" is_a: CHEBI:18634 ! (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde [Term] id: CHEBI:17672 name: carbamoyl phosphate alt_id: CHEBI:13942 alt_id: CHEBI:23005 alt_id: CHEBI:3389 alt_id: CHEBI:402339 alt_id: CHEBI:41567 def: "An acyl phosphate that has formula CH4NO5P." [] synonym: "aminocarbonyl dihydrogen phosphate" RELATED [ChEBI:] synonym: "carbamic phosphoric monoanhydride" RELATED [CBN:] synonym: "carbamoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbamoyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Carbamyl phosphate" RELATED [ChemIDplus:] synonym: "CH4NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/f/h4-5H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFQKYPRQEYGKAF-HUFPXAKNCL" RELATED InChIKey [ChEBI:] synonym: "monocarbamoyl phosphate" RELATED [CBN:] synonym: "NC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "PHOSPHORIC ACID MONO(FORMAMIDE)ESTER" RELATED [PDBeChem:] xref: ChemIDplus:590-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C00169 "KEGG COMPOUND" xref: PDBeChem:CP "PDBeChem" is_a: CHEBI:16826 ! acyl phosphate [Term] id: CHEBI:17673 name: oxidized putidaredoxin alt_id: CHEBI:14724 alt_id: CHEBI:7843 is_a: CHEBI:17644 ! putidaredoxin is_a: CHEBI:17908 ! oxidized ferredoxin [Term] id: CHEBI:17675 name: Watasenia luciferin alt_id: CHEBI:10035 alt_id: CHEBI:12775 alt_id: CHEBI:22138 def: "An imidazopyrazine that has formula C26H21N3O9S2." [] synonym: "4-{8-benzyl-3-oxo-2-[4-(sulfooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(phenylmethyl)-6-(4-sulfooxyphenyl)-2-[(4-sulfooxyphenyl)methyl]imidazo[1,2-a]-pyrazin-3(7H)-one" RELATED [IUBMB:] synonym: "C26H21N3O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/f/h31,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTGHKNQEZNRQKY-SHHOZWNJCN" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS(O)(=O)=O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "watasemiluciferin" RELATED [ChEBI:] synonym: "Watasenia luciferin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02894 "KEGG COMPOUND" is_a: CHEBI:37847 ! imidazopyrazine is_a: CHEBI:37919 ! aryl sulfate relationship: has_functional_parent CHEBI:2311 ! Oplophorus luciferin relationship: has_parent_hydride CHEBI:37846 ! imidazo[1,2-a]pyrazine relationship: has_role CHEBI:25078 ! luciferin [Term] id: CHEBI:17676 name: 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid alt_id: CHEBI:11137 alt_id: CHEBI:18866 alt_id: CHEBI:511 def: "A glucuronic acid that has formula C12H18O13." [] synonym: "(beta-D-glucopyranosyloxyuronic acid)-(1->2)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-beta-D-glucuronosyl-D-glucuronate" RELATED [ChEBI:] synonym: "1,2-beta-D-Glucuronosyl-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "C12H18O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1/f/h18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMNADAQGVSDVMI-ZRTRBTQQDL" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04354 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose is_a: CHEBI:33886 ! glucuronic acids relationship: has_functional_parent CHEBI:4178 ! D-glucuronic acid [Term] id: CHEBI:17677 name: CTP alt_id: CHEBI:13286 alt_id: CHEBI:23522 alt_id: CHEBI:3285 alt_id: CHEBI:41675 alt_id: CHEBI:472711 def: "A pyrimidine ribonucleoside 5'-triphosphate that has formula C9H16N3O14P3." [] synonym: "5'-CTP" RELATED [ChemIDplus:] synonym: "C9H16N3O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CTP" EXACT [KEGG COMPOUND:] synonym: "cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "CYTIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "H4ctp" RELATED [ChEBI:] synonym: "InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19,21H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PCDQPRRSZKQHHS-QQNIOMGSDN" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:71190 "Beilstein Registry Number" xref: ChemIDplus:65-47-4 "CAS Registry Number" xref: Gmelin:723598 "Gmelin Registry Number" xref: KEGG COMPOUND:65-47-4 "CAS Registry Number" xref: KEGG COMPOUND:C00063 "KEGG COMPOUND" xref: PDBeChem:CTP "PDBeChem" is_a: CHEBI:23521 ! cytidine 5'-phosphate is_a: CHEBI:37044 ! pyrimidine ribonucleoside 5'-triphosphate relationship: is_conjugate_acid_of CHEBI:37563 ! CTP(4-) [Term] id: CHEBI:17678 name: 2'-hydroxyformononetin alt_id: CHEBI:11401 alt_id: CHEBI:19268 alt_id: CHEBI:523009 alt_id: CHEBI:843 synonym: "2'-Hydroformononetin" RELATED [KEGG COMPOUND:] synonym: "2'-hydroformononetin" RELATED [ChEBI:] synonym: "2'-Hydroxyformononetin" EXACT [KEGG COMPOUND:] synonym: "7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKHHKXCBFHUOHM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1890-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C02920 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18088 ! formononetin [Term] id: CHEBI:17679 name: 5-hydroxybenzimidazolylcob(I)amide alt_id: CHEBI:12135 alt_id: CHEBI:20580 alt_id: CHEBI:2067 def: "Cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety." [] synonym: "5-Hydroxybenzimidazolylcob(I)amide" EXACT [KEGG COMPOUND:] synonym: "5-hydroxybenzimidazolylcob(I)amide" EXACT [UniProt:] synonym: "5-hydroxybenzimidazolylcobamide" RELATED [IUBMB:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](c5cc(O)ccc45)[Co]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C60H85CoN13O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C60H85CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-1/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1/fC60H85N13O15P.Co/h67,75,84H,61-66H2;/q-1;m/b40-22-,52-29-,53-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=CZOAGDFHXVBGHF-RYDPEXHEDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04054 "KEGG COMPOUND" is_a: CHEBI:23341 ! cobamides [Term] id: CHEBI:17680 name: D-glucose 1,6-bisphosphate alt_id: CHEBI:12966 alt_id: CHEBI:21000 alt_id: CHEBI:4168 def: "A D-glucose bisphosphate that has formula C6H14O12P2." [] synonym: "2,6-di-O-phosphono-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP(O)(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucose 1,6-biphosphate" RELATED [KEGG COMPOUND:] synonym: "D-glucose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 1,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJHWKVNJCGZAFV-OFJIUEKIDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:10139-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C00660 "KEGG COMPOUND" is_a: CHEBI:21005 ! D-glucose bisphosphate relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:17681 name: pyridine-2,6-diol alt_id: CHEBI:11457 alt_id: CHEBI:19402 alt_id: CHEBI:953 def: "A dihydroxypyridine that has formula C5H5NO2." [] synonym: "2,6-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLFXSECCHULRRO-ZKXRSSAFCK" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(O)n1" RELATED SMILES [ChEBI:] synonym: "pyridine-2,6-diol" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0473 "UM-BBD compID" xref: ChemIDplus:626-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C03056 "KEGG COMPOUND" is_a: CHEBI:23793 ! dihydroxypyridine [Term] id: CHEBI:17682 name: benzoin alt_id: CHEBI:13880 alt_id: CHEBI:22724 alt_id: CHEBI:3031 alt_id: CHEBI:418924 def: "A member of the benzoins that has formula C14H12O2." [] synonym: "2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-1,2-diphenylethanone" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-1,2-diphenylethanone" RELATED [ChEBI:] synonym: "Benzoin" EXACT [KEGG COMPOUND:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISAOCJYIOMOJEB-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "OC(c1ccccc1)C(=O)c2ccccc2" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:119-53-9 "CAS Registry Number" xref: KEGG COMPOUND:C01408 "KEGG COMPOUND" is_a: CHEBI:51586 ! benzoins relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:17683 name: UDP-L-iduronic acid alt_id: CHEBI:13492 alt_id: CHEBI:22107 alt_id: CHEBI:9815 def: "An iduronate that has formula C15H22N2O18P2." [] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1/f/h16,24,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-HOVLDSKGDO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "UDP-L-iduronate" RELATED [KEGG COMPOUND:] synonym: "UDP-L-iduronic acid" EXACT [UniProt:] synonym: "uridine 5'-[3-(L-idopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02330 "KEGG COMPOUND" is_a: CHEBI:17297 ! UDP-sugar is_a: CHEBI:24768 ! iduronates relationship: has_functional_parent CHEBI:47903 ! L-idopyranuronic acid [Term] id: CHEBI:17684 name: N-formyl-L-glutamate(2-) alt_id: CHEBI:12504 alt_id: CHEBI:21710 synonym: "(2S)-2-(formylamino)pentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-formamidopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC6H7NO5/h7H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZLWSMFHHHOBV-FNFBGWHRDX" RELATED InChIKey [ChEBI:] synonym: "N-formyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:29988 ! L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:48309 ! N-formyl-L-glutamic acid [Term] id: CHEBI:17685 name: 3-hydroxyquinine alt_id: CHEBI:11838 alt_id: CHEBI:1555 def: "A cinchona alkaloid that has formula C20H24N2O3." [] synonym: "(8alpha,9R)-6'-methoxycinchonan-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyquinine" EXACT [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H]2CC[N@H]1C[C@]2(O)C=C)[C@H](O)c3ccnc4ccc(OC)cc34" RELATED SMILES [ChEBI:] synonym: "C20H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSRUJCFCZKMFMB-YGHPHNMRBS" RELATED InChIKey [ChEBI:] xref: Beilstein:94386 "Beilstein Registry Number" xref: KEGG COMPOUND:C07344 "KEGG COMPOUND" is_a: CHEBI:51323 ! cinchona alkaloid relationship: has_functional_parent CHEBI:15854 ! quinine [Term] id: CHEBI:17687 name: glycocholic acid alt_id: CHEBI:11894 alt_id: CHEBI:20215 alt_id: CHEBI:24378 alt_id: CHEBI:42804 alt_id: CHEBI:542313 alt_id: CHEBI:5464 def: "A bile acid glycine conjugate that has formula C26H43NO6." [] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C26H43NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "GLYCOCHOLIC ACID" EXACT [PDBeChem:] synonym: "Glycocholic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1/f/h27,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=RFDAIACWWDREDC-LGRGVCHPDV" RELATED InChIKey [ChEBI:] synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine" RELATED [NIST Chemistry WebBook:] synonym: "N-choloylglycine" RELATED [ChemIDplus:] xref: Beilstein:2955826 "Beilstein Registry Number" xref: ChemIDplus:475-31-0 "CAS Registry Number" xref: KEGG COMPOUND:475-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C01921 "KEGG COMPOUND" xref: LIPID MAPS:LMST05030001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:475-31-0 "CAS Registry Number" xref: PDBeChem:GCH "PDBeChem" is_a: CHEBI:36255 ! bile acid glycine conjugate relationship: has_functional_parent CHEBI:16359 ! cholic acid relationship: is_conjugate_acid_of CHEBI:29746 ! glycocholate [Term] id: CHEBI:17688 name: (S)-nicotine alt_id: CHEBI:100115 alt_id: CHEBI:14653 alt_id: CHEBI:25536 alt_id: CHEBI:343330 alt_id: CHEBI:44268 alt_id: CHEBI:474026 alt_id: CHEBI:7562 def: "A nicotine that has formula C10H14N2." [] synonym: "(-)-nicotine" RELATED [ChemIDplus:] synonym: "(S)-(-)-nicotine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-3-(1-methylpyrrolidin-2-yl)pyridine" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE" RELATED [PDBeChem:] synonym: "(S)-3-(N-methylpyrrolidin-2-yl)pyridine" RELATED [IUBMB:] synonym: "(S)-nicotine" EXACT [ChemIDplus:] synonym: "3-(2-(N-methylpyrrolidinyl))pyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-(N-methylpyrollidino)pyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCCN1C)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNICXCGAKADSCV-JTQLQIEIBP" RELATED InChIKey [ChEBI:] synonym: "L(-)-nicotine" RELATED [IUBMB:] synonym: "Nicotine" RELATED [KEGG COMPOUND:] xref: Beilstein:3604351 "Beilstein Registry Number" xref: Beilstein:82109 "Beilstein Registry Number" xref: ChemIDplus:54-11-5 "CAS Registry Number" xref: DrugBank:DB00184 "DrugBank" xref: KEGG COMPOUND:54-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C00745 "KEGG COMPOUND" xref: NIST Chemistry WebBook:54-11-5 "CAS Registry Number" xref: PDBeChem:NCT "PDBeChem" is_a: CHEBI:18723 ! nicotine relationship: has_role CHEBI:22917 ! phytogenic insecticide relationship: is_enantiomer_of CHEBI:39162 ! (R)-nicotine [Term] id: CHEBI:17689 name: sphingosylphosphocholine alt_id: CHEBI:15103 alt_id: CHEBI:26744 alt_id: CHEBI:9226 def: "A phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group." [] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H49N2O5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVSPVFPBBFMBE-HXSWCUREBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:7342520 "Beilstein Registry Number" xref: CiteXplore:14741383 "PubMed citation" is_a: CHEBI:35786 ! phosphosphingolipid is_a: CHEBI:36700 ! phosphocholine relationship: has_functional_parent CHEBI:16393 ! sphingosine relationship: is_conjugate_base_of CHEBI:52897 ! sphingosylphosphocholine(1+) [Term] id: CHEBI:17690 name: (5-L-glutamyl)-L-amino acid alt_id: CHEBI:10904 alt_id: CHEBI:18583 alt_id: CHEBI:237 is_a: CHEBI:18584 ! (5-L-glutamyl)-L-amino acids [Term] id: CHEBI:17691 name: N-feruloylglycine alt_id: CHEBI:12499 alt_id: CHEBI:21700 alt_id: CHEBI:7271 def: "A glycine derivative that has formula C12H13NO5." [] synonym: "C12H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)NCC(O)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+/f/h13,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CLGNQAIRBLDHIN-HVLFKCQVDX" RELATED InChIKey [ChEBI:] synonym: "N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Feruloylglycine" EXACT [KEGG COMPOUND:] synonym: "{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02564 "KEGG COMPOUND" is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:17692 name: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid alt_id: CHEBI:10476 alt_id: CHEBI:12804 alt_id: CHEBI:26091 def: "A cyclohexadienedicarboxylic acid that has formula C8H8O6." [] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT [UniProt:] synonym: "InChI=1/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSRJRFDIILHFC-NPUDTICVDY" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Phthalate-4,5-cis-dihydrodiol" RELATED [KEGG COMPOUND:] synonym: "rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0182 "UM-BBD compID" xref: KEGG COMPOUND:130073-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C04783 "KEGG COMPOUND" is_a: CHEBI:36194 ! cyclohexadienedicarboxylic acid [Term] id: CHEBI:17693 name: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid alt_id: CHEBI:11764 alt_id: CHEBI:1466 alt_id: CHEBI:19974 def: "A pyridone that has formula C8H9NO4." [] synonym: "3-carboxy-4-methoxy-N-methyl-2-pyridone" RELATED [ChEBI:] synonym: "3-Carboxy-4-methoxy-N-methyl-2-pyridone" RELATED [KEGG COMPOUND:] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid" EXACT [UniProt:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccn(C)c(=O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHGOZKWYMCMKG-WXRBYKJCCE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04447 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38183 ! pyridone relationship: has_functional_parent CHEBI:15940 ! nicotinic acid [Term] id: CHEBI:17694 name: dihydrolipoamide alt_id: CHEBI:14153 alt_id: CHEBI:23749 alt_id: CHEBI:4568 def: "A dithiol that has formula C8H17NOS2." [] synonym: "6,8-dimercaptooctanamide" RELATED [ChemIDplus:] synonym: "6,8-disulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NOS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydrolipoamide" EXACT [UniProt:] synonym: "Dihydrolipoamide" EXACT [KEGG COMPOUND:] synonym: "Dihydrothioctamide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VLYUGYAKYZETRF-JSGPKCTECC" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] xref: Beilstein:1763332 "Beilstein Registry Number" xref: ChemIDplus:3884-47-7 "CAS Registry Number" xref: Gmelin:675797 "Gmelin Registry Number" xref: KEGG COMPOUND:3884-47-7 "CAS Registry Number" xref: KEGG COMPOUND:C00579 "KEGG COMPOUND" is_a: CHEBI:23853 ! dithiol is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:17695 name: casbene alt_id: CHEBI:13949 alt_id: CHEBI:23049 alt_id: CHEBI:3444 synonym: "(2E,6E,10E)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC\\C(C)=C\\C2C(CC\\C(C)=C\\CC1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "Casbene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJMVJDFTNPZVMB-QOCMWZQCBN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:24286-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C01414 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104290001 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:36768 ! casbane [Term] id: CHEBI:17696 name: isocyanuric acid alt_id: CHEBI:23439 def: "The keto tautomer of isocyanuric acid." [] synonym: "1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-triazine-2,4,6(1H,3H,5H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFSLODLOARCGLH-BCPQCFKBCP" RELATED InChIKey [ChEBI:] synonym: "isocyanuric acid" EXACT [NIST Chemistry WebBook:] synonym: "Isocyanursaeure" RELATED [ChEBI:] synonym: "Isozyanursaeure" RELATED [ChEBI:] synonym: "O=c1[nH]c(=O)[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "s-triazine-2,4,6-trione" RELATED [NIST Chemistry WebBook:] xref: Beilstein:126982 "Beilstein Registry Number" xref: ChemIDplus:108-80-5 "CAS Registry Number" xref: Gmelin:101413 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-80-5 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38779 ! 1,3,5-triazinanes relationship: has_role CHEBI:35703 ! xenobiotic relationship: is_tautomer_of CHEBI:38028 ! cyanuric acid [Term] id: CHEBI:17697 name: N-acetylserotonin alt_id: CHEBI:12582 alt_id: CHEBI:145844 alt_id: CHEBI:21630 alt_id: CHEBI:7223 def: "An acetamide that has formula C12H14N2O2." [] synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVAWJSIDNICKHF-NDKGDYFDCK" RELATED InChIKey [ChEBI:] synonym: "N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide" RELATED [ChemIDplus:] synonym: "N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-5-hydroxytryptamine" RELATED [KEGG COMPOUND:] synonym: "N-Acetylserotonin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1210-83-9 "CAS Registry Number" xref: KEGG COMPOUND:1210-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C00978 "KEGG COMPOUND" is_a: CHEBI:22160 ! acetamides relationship: has_functional_parent CHEBI:28790 ! serotonin [Term] id: CHEBI:17698 name: chloramphenicol alt_id: CHEBI:101209 alt_id: CHEBI:126783 alt_id: CHEBI:127340 alt_id: CHEBI:13965 alt_id: CHEBI:23106 alt_id: CHEBI:23108 alt_id: CHEBI:3603 alt_id: CHEBI:464277 alt_id: CHEBI:47327 alt_id: CHEBI:543126 alt_id: CHEBI:581767 alt_id: CHEBI:582675 alt_id: CHEBI:592480 alt_id: CHEBI:596773 def: "A dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions." [] synonym: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12Cl2N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus:] synonym: "chloramphenicol" RELATED INN [ChEBI:] synonym: "chloramphenicol" RELATED INN [ChemIDplus:] synonym: "CHLORAMPHENICOL" EXACT [PDBeChem:] synonym: "Chloramphenicol" EXACT [KEGG COMPOUND:] synonym: "chloramphenicolum" RELATED INN [ChemIDplus:] synonym: "Chlorocid" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chlorocol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chloromycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "cloramfenicol" RELATED INN [ChemIDplus:] synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" RELATED [ChemIDplus:] synonym: "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" RELATED [ChemIDplus:] synonym: "Fenicol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Globenicol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Halomycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WIIZWVCIJKGZOK-TUYINDPHDP" RELATED InChIKey [ChEBI:] synonym: "laevomycetinum" RELATED [ChemIDplus:] synonym: "levomicetina" RELATED [ChemIDplus:] synonym: "levomycetin" RELATED [ChemIDplus:] synonym: "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "Oleomycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sificetina" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:2225532 "Beilstein Registry Number" xref: ChemIDplus:56-75-7 "CAS Registry Number" xref: CiteXplore:657786 "PubMed citation" xref: CiteXplore:6653106 "PubMed citation" xref: DrugBank:DB00446 "DrugBank" xref: KEGG COMPOUND:56-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C00918 "KEGG COMPOUND" xref: KEGG DRUG:D00104 "KEGG DRUG" xref: Patent:GB795131 "Patent" xref: Patent:GB796901 "Patent" xref: Patent:US2483871 "Patent" xref: Patent:US2483884 "Patent" xref: Patent:US2483892 "Patent" xref: Patent:US2839577 "Patent" xref: PDBeChem:CLM "PDBeChem" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:27856 ! acetamide relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:17699 name: 16-hydroxytabersonine alt_id: CHEBI:11330 alt_id: CHEBI:767 synonym: "16-Hydroxytabersonine" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXUFRJQCBVSCRZ-ACRUOGEOBW" RELATED InChIKey [ChEBI:] synonym: "methyl 16-hydroxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C11643 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16776 ! tabersonine [Term] id: CHEBI:17700 name: undecan-2-one alt_id: CHEBI:11658 alt_id: CHEBI:1280 alt_id: CHEBI:19792 def: "A ketone that has formula C11H22O." [] synonym: "2-Hendecanone" RELATED [KEGG COMPOUND:] synonym: "2-hendecanone" RELATED [ChEBI:] synonym: "2-Undecanone" RELATED [KEGG COMPOUND:] synonym: "C11H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KYWIYKKSMDLRDC-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Methyl nonyl ketone" RELATED [KEGG COMPOUND:] synonym: "undecan-2-one" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:112-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C01875 "KEGG COMPOUND" xref: LIPID MAPS:LMFA12000002 "LIPID MAPS instance" is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:17701 name: benzenediol alt_id: CHEBI:13878 alt_id: CHEBI:3027 synonym: "benzenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenediol" EXACT [UniProt:] synonym: "Benzenediol" EXACT [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydroxybenzene" RELATED [ChEBI:] xref: ChemIDplus:12385-08-9 "CAS Registry Number" xref: KEGG COMPOUND:12385-08-9 "CAS Registry Number" xref: KEGG COMPOUND:C01785 "KEGG COMPOUND" is_a: CHEBI:22625 ! aromatic diol is_a: CHEBI:33570 ! benzenediols [Term] id: CHEBI:17702 name: D-apiitol alt_id: CHEBI:12910 alt_id: CHEBI:20907 alt_id: CHEBI:4098 def: "An apiitol that has formula C5H12O5." [] synonym: "(3S)-2-(hydroxymethyl)butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(hydroxymethyl)-1,2,3,4-butanetetrol" RELATED [ChemIDplus:] synonym: "2-(hydroxymethyl)erythritol" RELATED [ChemIDplus:] synonym: "3-(Hydroxymethyl)erythritol" RELATED [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] synonym: "D-Apiitol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDXWEZQDLHNYFR-BYPYZUCNBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)C(O)(CO)CO" RELATED SMILES [ChEBI:] xref: Beilstein:4242143 "Beilstein Registry Number" xref: ChemIDplus:10592-17-3 "CAS Registry Number" xref: KEGG COMPOUND:10592-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C01569 "KEGG COMPOUND" is_a: CHEBI:48310 ! apiitol relationship: is_enantiomer_of CHEBI:48307 ! L-apiitol [Term] id: CHEBI:17703 name: 26-hydroxycholesterol alt_id: CHEBI:11665 alt_id: CHEBI:1311 alt_id: CHEBI:19816 def: "An oxysterol that has formula C27H46O2." [] synonym: "26-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "27-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholest-5-ene-3beta,26-diol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholest-5-ene-3beta,27-diol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYHRJWMENCALJY-CCDZVGGQBY" RELATED InChIKey [ChEBI:] xref: Beilstein:4708620 "Beilstein Registry Number" xref: ChemIDplus:20380-11-4 "CAS Registry Number" xref: KEGG COMPOUND:C06340 "KEGG COMPOUND" xref: KEGG COMPOUND:C15610 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010057 "LIPID MAPS instance" is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:17704 name: aspulvinone E alt_id: CHEBI:13863 alt_id: CHEBI:22666 alt_id: CHEBI:2891 def: "An aspulvinone that has formula C17H12O5." [] synonym: "4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspulvinone E" EXACT [KEGG COMPOUND:] synonym: "C17H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=BNNVVTQUWNGKPH-ZROIWOOFBI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C1OC(=O)C(=C/1O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:49637-60-7 "CAS Registry Number" xref: KEGG COMPOUND:C02006 "KEGG COMPOUND" is_a: CHEBI:22669 ! aspulvinone [Term] id: CHEBI:17705 name: N(2)-succinyl-L-arginine alt_id: CHEBI:12637 alt_id: CHEBI:21819 alt_id: CHEBI:7372 def: "An arginine derivative that has formula C10H18N4O5." [] synonym: "(2S)-5-carbamimidamido-2-[(3-carboxypropanoyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1/f/h11,13-14,16,18H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMOXFSXIFQOWTD-WGWPQPRCDD" RELATED InChIKey [ChEBI:] synonym: "N(2)-(3-carboxypropanoyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-succinyl-L-arginine" RELATED [ChEBI:] synonym: "N2-Succinyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6977334 "Beilstein Registry Number" xref: KEGG COMPOUND:C03296 "KEGG COMPOUND" is_a: CHEBI:22617 ! arginine derivative [Term] id: CHEBI:17706 name: Renilla luciferyl sulfate alt_id: CHEBI:14533 alt_id: CHEBI:25079 alt_id: CHEBI:6558 def: "A heterocyclyl sulfate that has formula C26H21N3O5S." [] synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21N3O5S" RELATED FORMULA [ChEBI:] synonym: "C26H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTNBXHOBWPZGV-VJSLDGLSCM" RELATED InChIKey [ChEBI:] synonym: "Luciferyl sulfate" RELATED [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02555 "KEGG COMPOUND" is_a: CHEBI:37839 ! heterocyclyl sulfate relationship: has_functional_parent CHEBI:16531 ! Renilla luciferin [Term] id: CHEBI:17707 name: glucuronoxylan D-glucuronate alt_id: CHEBI:14319 alt_id: CHEBI:24305 alt_id: CHEBI:5429 is_a: CHEBI:33903 ! glucuronates relationship: has_functional_parent CHEBI:15748 ! D-glucuronate [Term] id: CHEBI:17708 name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylate alt_id: CHEBI:11182 alt_id: CHEBI:18952 alt_id: CHEBI:555 def: "A cyclohexadienecarboxylate that has formula C7H7O4." [] synonym: "1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [UniProt:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/fC7H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-ZPCKLDBCCP" RELATED InChIKey [ChEBI:] synonym: "OC1C=CC=CC1(O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:60463-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C04634 "KEGG COMPOUND" is_a: CHEBI:23466 ! cyclohexadienecarboxylate relationship: is_conjugate_base_of CHEBI:36104 ! 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid [Term] id: CHEBI:17709 name: 5'-adenylyl sulfate alt_id: CHEBI:12059 alt_id: CHEBI:13741 alt_id: CHEBI:13743 alt_id: CHEBI:22247 alt_id: CHEBI:2486 alt_id: CHEBI:40562 def: "An acyl sulfate that has formula C10H14N5O10PS." [] synonym: "5'-adenylyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-phosphosulfate" RELATED [KEGG COMPOUND:] synonym: "adenosine phosphosulfate" RELATED [ChemIDplus:] synonym: "ADENOSINE-5'-PHOSPHOSULFATE" RELATED [PDBeChem:] synonym: "Adenylylsulfate" RELATED [KEGG COMPOUND:] synonym: "APS" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O10PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h18,20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRLPACMLTUPBCL-WERBRLDPDC" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:485-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C00224 "KEGG COMPOUND" xref: PDBeChem:ADX "PDBeChem" is_a: CHEBI:16826 ! acyl phosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate is_a: CHEBI:37875 ! acyl sulfate [Term] id: CHEBI:17710 name: (R)-mevalonic acid alt_id: CHEBI:18691 alt_id: CHEBI:345 def: "A mevalonic acid that has formula C6H12O4." [] synonym: "(3R)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3,5-dihydroxy-3-methylvaleric acid" RELATED [ChEBI:] synonym: "(R)-Mevalonate" RELATED [KEGG COMPOUND:] synonym: "(R)-mevalonic acid" EXACT [ChEBI:] synonym: "3,5-Dihydroxy-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-LBIZQRFBDI" RELATED InChIKey [ChEBI:] synonym: "Mevalonic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00418 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050352 "LIPID MAPS instance" is_a: CHEBI:25351 ! mevalonic acid relationship: is_conjugate_acid_of CHEBI:36464 ! (R)-mevalonate relationship: is_enantiomer_of CHEBI:28880 ! (S)-mevalonic acid [Term] id: CHEBI:17711 name: nocardicin A alt_id: CHEBI:14662 alt_id: CHEBI:25570 alt_id: CHEBI:7604 def: "A nocardicin that has formula C23H24N4O9." [] synonym: "C23H24N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1/f/h25,31,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTNZOGJNVIFEBA-VEDONMPDDR" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Nocardicin A" EXACT [KEGG COMPOUND:] synonym: "O-{4-[(1Z)-2-{(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-ylamino}-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:39391-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01941 "KEGG COMPOUND" is_a: CHEBI:25572 ! nocardicin is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:17712 name: 9H-xanthine alt_id: CHEBI:10059 alt_id: CHEBI:27317 alt_id: CHEBI:46377 alt_id: CHEBI:464691 def: "A xanthine that has formula C5H4N4O2." [] synonym: "2,6-dihydroxypurine" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dioxo-1,2,3,6-tetrahydropurine" RELATED [ChemIDplus:] synonym: "3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9H-purine-2,6-(1H,3H)-dione" RELATED [ChemIDplus:] synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRFVTYWOQMYALW-XRCGAZDNCS" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]c2[nH]cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "purine-2(3H),6(1H)-dione" RELATED [ChemIDplus:] synonym: "Xan" RELATED [CBN:] synonym: "XANTHINE" RELATED [PDBeChem:] synonym: "Xanthine" RELATED [KEGG COMPOUND:] xref: Beilstein:609330 "Beilstein Registry Number" xref: ChemIDplus:69-89-6 "CAS Registry Number" xref: Gmelin:913730 "Gmelin Registry Number" xref: KEGG COMPOUND:69-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C00385 "KEGG COMPOUND" xref: NIST Chemistry WebBook:69-89-6 "CAS Registry Number" xref: PDBeChem:XAN "PDBeChem" is_a: CHEBI:15318 ! xanthine relationship: is_tautomer_of CHEBI:48517 ! 7H-xanthine [Term] id: CHEBI:17713 name: dAMP alt_id: CHEBI:10490 alt_id: CHEBI:14068 alt_id: CHEBI:19236 alt_id: CHEBI:41815 alt_id: CHEBI:41864 def: "A 2'-deoxyadenosine 5'-phosphate that has formula C10H14N5O6P." [] synonym: "2'-dAMP" RELATED [ChemIDplus:] synonym: "2'-deoxy-5'-adenosine monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxy-5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-AMP" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine 5'-monophosphate" RELATED [ChEBI:] synonym: "2'-Deoxyadenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyadenosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "2'-deoxyadenosine monophosphate" RELATED [ChemIDplus:] synonym: "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "2'-deoxyadenylic acid" RELATED [ChemIDplus:] synonym: "C10H14N5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "dAMP" EXACT [KEGG COMPOUND:] synonym: "deoxy-5'-adenylic acid" RELATED [ChemIDplus:] synonym: "deoxy-AMP" RELATED [ChemIDplus:] synonym: "deoxyadenosine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "deoxyadenosine 5'-phosphate" RELATED [ChemIDplus:] synonym: "Deoxyadenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenylic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KHWCHTKSEGGWEX-GDAXCYOODG" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: ChemIDplus:653-63-4 "CAS Registry Number" xref: KEGG COMPOUND:653-63-4 "CAS Registry Number" xref: KEGG COMPOUND:C00360 "KEGG COMPOUND" xref: PDBeChem:D5M "PDBeChem" is_a: CHEBI:19237 ! 2'-deoxyadenosine 5'-phosphate is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:17714 name: ferrocytochrome c3 alt_id: CHEBI:14255 alt_id: CHEBI:5042 alt_id: CHEBI:8790 synonym: "Ferrocytochrome c3" EXACT [KEGG COMPOUND:] synonym: "ferrocytochrome c3" EXACT [UniProt:] synonym: "Reduced cytochrome c3" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02684 "KEGG COMPOUND" is_a: CHEBI:16928 ! ferrocytochrome c is_a: CHEBI:4069 ! cytochrome c3 [Term] id: CHEBI:17715 name: quinoline-2,8-diol alt_id: CHEBI:15003 alt_id: CHEBI:26501 alt_id: CHEBI:8724 def: "A dihydroxyquinoline that has formula C9H7NO2." [] synonym: "2,8-dihydroxyquinoline" RELATED [ChEBI:] synonym: "2,8-Quinolinediol" RELATED [ChemIDplus:] synonym: "8-Hydroxycarbostyril" RELATED [ChemIDplus:] synonym: "8-Hydroxycarbostyryl" RELATED [ChemIDplus:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXZKYYHTWHJHFT-XWKXFZRBCD" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2cccc(O)c2n1" RELATED SMILES [ChEBI:] synonym: "Quinolin-2,8-diol" RELATED [KEGG COMPOUND:] synonym: "quinoline-2,8-diol" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15450-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C06342 "KEGG COMPOUND" is_a: CHEBI:26507 ! dihydroxyquinoline [Term] id: CHEBI:17716 name: lactose alt_id: CHEBI:10296 alt_id: CHEBI:10380 alt_id: CHEBI:14497 alt_id: CHEBI:22460 alt_id: CHEBI:22760 alt_id: CHEBI:25005 alt_id: CHEBI:27755 alt_id: CHEBI:613009 def: "A disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form." [] synonym: "(+)-lactose" RELATED [NIST Chemistry WebBook:] synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-lactose" RELATED [ChemIDplus:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-QKKXKWKRBM" RELATED InChIKey [ChEBI:] synonym: "Lac" RELATED [JCBN:] synonym: "lactobiose" RELATED [NIST Chemistry WebBook:] synonym: "Laktobiose" RELATED [ChEBI:] synonym: "Laktose" RELATED [ChEBI:] synonym: "Milchzucker" RELATED [ChEBI:] synonym: "milk sugar" RELATED [NIST Chemistry WebBook:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292745 "Beilstein Registry Number" xref: ChEMBL:19053747 "PubMed citation" xref: ChemIDplus:63-42-3 "CAS Registry Number" xref: CiteXplore:2432147 "PubMed citation" xref: Gmelin:882872 "Gmelin Registry Number" xref: KEGG COMPOUND:C06373 "KEGG COMPOUND" xref: NIST Chemistry WebBook:63-42-3 "CAS Registry Number" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:17717 name: sulfoacetaldehyde alt_id: CHEBI:11657 alt_id: CHEBI:15140 alt_id: CHEBI:26824 alt_id: CHEBI:9345 def: "An organosulfonic acid that has formula C2H4O4S." [] synonym: "2-oxoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Sulfoacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C2H4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTJIXCMSHWPJJE-JLSKMEETCU" RELATED InChIKey [ChEBI:] synonym: "Sulfoacetaldehyde" EXACT [KEGG COMPOUND:] xref: ChemIDplus:32797-12-9 "CAS Registry Number" xref: KEGG COMPOUND:32797-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C00593 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:33551 ! organosulfonic acid [Term] id: CHEBI:17719 name: beta-D-glucose 6-phosphate alt_id: CHEBI:10399 alt_id: CHEBI:12375 alt_id: CHEBI:22797 alt_id: CHEBI:41041 alt_id: CHEBI:527089 def: "A D-glucopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "6-O-phosphono-beta-D-glucopyranose" RELATED [PDBeChem:] synonym: "beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "BETA-D-GLUCOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-JVKUBTDQDM" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1914853 "Beilstein Registry Number" xref: KEGG COMPOUND:C01172 "KEGG COMPOUND" xref: PDBeChem:BG6 "PDBeChem" is_a: CHEBI:4170 ! D-glucopyranose 6-phosphate relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:17720 name: 2,3-bisphospho-D-glyceric acid alt_id: CHEBI:11417 alt_id: CHEBI:19306 alt_id: CHEBI:872 def: "A 1,3-bisphosphoglyceric acid that has formula C3H8O10P2." [] synonym: "(2R)-2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "2,3-bisphospho-D-glycerate" RELATED [ChEBI:] synonym: "2,3-bisphospho-D-glyceric acid" EXACT [UniProt:] synonym: "2,3-Disphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "2,3-disphospho-D-glycerate" RELATED [ChEBI:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Greenwald ester" RELATED [KEGG COMPOUND:] synonym: "DPG" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1/f/h4,6-7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XOHUEYCVLUUEJJ-KHPMLJGWDK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01159 "KEGG COMPOUND" is_a: CHEBI:28907 ! 1,3-bisphosphoglyceric acid relationship: has_functional_parent CHEBI:32398 ! D-glyceric acid [Term] id: CHEBI:17721 name: (S,S,S)-nicotianamine alt_id: CHEBI:14644 alt_id: CHEBI:7555 def: "A nicotianamine that has formula C12H21N3O6." [] synonym: "(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-ZMELEOKDDI" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Nicotianamine" RELATED [KEGG COMPOUND:] xref: Beilstein:8163098 "Beilstein Registry Number" xref: ChemIDplus:34441-14-0 "CAS Registry Number" xref: KEGG COMPOUND:34441-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C05324 "KEGG COMPOUND" is_a: CHEBI:25520 ! nicotianamine relationship: has_functional_parent CHEBI:6198 ! (S)-azetidine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:38113 ! (R,R,R)-nicotianamine [Term] id: CHEBI:17723 name: beta-D-galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:10385 alt_id: CHEBI:12360 alt_id: CHEBI:22780 synonym: "2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04889 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:17724 name: N,N-dimethylglycine alt_id: CHEBI:12426 alt_id: CHEBI:14173 alt_id: CHEBI:21455 alt_id: CHEBI:41993 alt_id: CHEBI:7077 def: "A N-methylglycine that has formula C4H9NO2." [] synonym: "(dimethylamino)acetic acid" RELATED [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Dimethylglycine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDGPVCHZBVARC-BRMMOCHJCJ" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-DIMETHYLGLYCINE" EXACT [PDBeChem:] synonym: "N,N-Dimethylglycine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1118-68-9 "CAS Registry Number" xref: Gmelin:82215 "Gmelin Registry Number" xref: KEGG COMPOUND:1118-68-9 "CAS Registry Number" xref: KEGG COMPOUND:C01026 "KEGG COMPOUND" xref: PDBeChem:DMG "PDBeChem" is_a: CHEBI:21766 ! N-methylglycine [Term] id: CHEBI:17725 name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine alt_id: CHEBI:10312 alt_id: CHEBI:12300 alt_id: CHEBI:22434 is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:17727 name: phorbol 13-butanoate alt_id: CHEBI:14790 alt_id: CHEBI:26017 alt_id: CHEBI:8119 def: "A phorbol ester that has formula C24H34O7." [] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl butyrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "C24H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZXHDWWEDNRATG-JUDMOCROBY" RELATED InChIKey [ChEBI:] synonym: "Phorbol 13-butanoate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03019 "KEGG COMPOUND" is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:17728 name: S-methyl-L-methionine alt_id: CHEBI:12772 alt_id: CHEBI:167198 alt_id: CHEBI:22057 alt_id: CHEBI:8965 def: "A methyl-L-methionine that has formula C6H14NO2S." [] synonym: "[(3S)-3-amino-3-carboxypropyl](dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1/fC6H14NO2S/h8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDBYJHTYSHBBAU-VAIJXRQFDN" RELATED InChIKey [ChEBI:] synonym: "S-methyl-L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl-L-methionine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03172 "KEGG COMPOUND" is_a: CHEBI:25268 ! methyl-L-methionine is_a: CHEBI:26830 ! sulfonium compound [Term] id: CHEBI:17729 name: (S)-norcoclaurine alt_id: CHEBI:11069 alt_id: CHEBI:18792 alt_id: CHEBI:435 alt_id: CHEBI:547606 def: "A norcoclaurine that has formula C16H17NO3." [] synonym: "(1S)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Norcoclaurine" EXACT [KEGG COMPOUND:] synonym: "6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-AWEZNQCLBH" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06160 "KEGG COMPOUND" is_a: CHEBI:25591 ! norcoclaurine [Term] id: CHEBI:17730 name: quercetin 3-sulfate alt_id: CHEBI:14995 alt_id: CHEBI:26479 alt_id: CHEBI:8703 def: "A quercetin sulfate that has formula C15H10O10S." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=DNAYVNOVGHZZLH-PKSOQXRJCB" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:] synonym: "quercetin 3-(hydrogen sulfate)" RELATED [ChEBI:] synonym: "Quercetin 3-sulfate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00616 "KEGG COMPOUND" is_a: CHEBI:26482 ! quercetin sulfate [Term] id: CHEBI:17732 name: Ala-tRNA(Ala) alt_id: CHEBI:13070 alt_id: CHEBI:13071 alt_id: CHEBI:6172 synonym: "Ala-tRNA(Ala)" EXACT [UniProt:] synonym: "Ala-tRNA(Ala)" EXACT [CBN:] synonym: "C13H22NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-Alanyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Alanyl-tRNA(Ala)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00886 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29170 ! tRNA(Ala) [Term] id: CHEBI:17733 name: aldehydo-D-galactose 6-phosphate alt_id: CHEBI:12231 alt_id: CHEBI:20752 alt_id: CHEBI:20958 def: "A D-galactose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-D-galactose" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-galactose, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "galactose-6-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-HBCLBYNZDS" RELATED InChIKey [ChEBI:] xref: Beilstein:1728865 "Beilstein Registry Number" xref: ChEBI:C01113 "KEGG COMPOUND" xref: ChemIDplus:6665-00-5 "CAS Registry Number" is_a: CHEBI:12937 ! D-galactose 6-phosphate relationship: has_functional_parent CHEBI:17118 ! aldehydo-D-galactose [Term] id: CHEBI:17734 name: (6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione alt_id: CHEBI:10227 alt_id: CHEBI:22449 alt_id: CHEBI:587211 def: "An alpha-cyclopiazonic acid that has formula C20H20N2O3." [] synonym: "(6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12N(C(=O)\\C(C1=O)=C(\\C)O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "alpha-Cyclopiazonate" RELATED [KEGG COMPOUND:] synonym: "alpha-cyclopiazonic acid" RELATED [UniProt:] synonym: "alpha-Cyclopiazonic acid" RELATED [KEGG COMPOUND:] synonym: "C20H20N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNZIQHGDUXRUJS-PTNHGACKBF" RELATED InChIKey [ChEBI:] xref: Beilstein:6874884 "Beilstein Registry Number" xref: ChemIDplus:83136-88-3 "CAS Registry Number" xref: KEGG COMPOUND:C03032 "KEGG COMPOUND" is_a: CHEBI:12336 ! alpha-cyclopiazonic acid relationship: is_tautomer_of CHEBI:22450 ! (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one [Term] id: CHEBI:17735 name: N,N-dimethylaniline N-oxide alt_id: CHEBI:12424 alt_id: CHEBI:21453 alt_id: CHEBI:7075 def: "A N,N-dimethylaniline that has formula C8H11NO." [] synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "dimethyl(phenyl)amine oxide" RELATED [ChEBI:] synonym: "dimethylaniline N-oxide" RELATED [ChemIDplus:] synonym: "InChI=1/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKQUDAOAMBKKQW-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethylaniline N-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethylaniline N-oxide" EXACT [KEGG COMPOUND:] xref: ChemIDplus:874-52-2 "CAS Registry Number" xref: KEGG COMPOUND:C01183 "KEGG COMPOUND" is_a: CHEBI:16269 ! N,N-dimethylaniline [Term] id: CHEBI:17736 name: S-(4-bromophenyl)-L-cysteine alt_id: CHEBI:12734 alt_id: CHEBI:22015 alt_id: CHEBI:8933 def: "A bromoamino acid that has formula C9H10BrNO2S." [] synonym: "(2R)-2-amino-3-[(4-bromophenyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10BrNO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JULKRQGCYVMHSB-QAXLLPJCDT" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CSc1ccc(Br)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(4-bromophenyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-Bromophenyl)-L-cysteine" EXACT [KEGG COMPOUND:] xref: Beilstein:3204780 "Beilstein Registry Number" xref: KEGG COMPOUND:C03900 "KEGG COMPOUND" is_a: CHEBI:22930 ! bromoamino acid is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:17737 name: desmosterol alt_id: CHEBI:14130 alt_id: CHEBI:23646 alt_id: CHEBI:4451 alt_id: CHEBI:604283 def: "A cholestanoid that has formula C27H44O." [] synonym: "24-Dehydrocholesterol" RELATED [KEGG COMPOUND:] synonym: "3beta-cholesta-5,24-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholesta-5,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholesta-5,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Desmosterol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVSXSVCZWQODGV-DPAQBDIFBV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:313-04-2 "CAS Registry Number" xref: KEGG COMPOUND:313-04-2 "CAS Registry Number" xref: KEGG COMPOUND:C01802 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010016 "LIPID MAPS instance" xref: NIST Chemistry WebBook:313-04-2 "CAS Registry Number" is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:17738 name: N-methyl-2-oxoglutaramate alt_id: CHEBI:12515 alt_id: CHEBI:21749 def: "A 2-oxo monocarboxylic acid anion that has formula C6H8NO4." [] synonym: "5-(methylamino)-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO4" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1/fC6H8NO4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOIJYNHJLPUMNX-DEXFZULQCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:16769 ! 2-oxoglutaramate relationship: is_conjugate_base_of CHEBI:37041 ! N-methyl-2-oxoglutaramic acid [Term] id: CHEBI:17739 name: N-tetradecanoylglycylpeptide alt_id: CHEBI:12529 alt_id: CHEBI:7346 synonym: "C16H31NO3(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-tetradecanoylglycylpeptide" EXACT [UniProt:] synonym: "N-Tetradecanoylglycylpeptide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03881 "KEGG COMPOUND" is_a: CHEBI:46895 ! lipopeptide relationship: is_conjugate_acid_of CHEBI:58258 ! N-tetradecanoylglycylpeptide(1-) [Term] id: CHEBI:1774 name: (E)-4-(trimethylammonio)but-2-enoic acid def: "A 4-(trimethylammonio)but-2-enoic acid that has formula C7H14NO2." [] synonym: "(2E)-3-carboxy-N,N,N-trimethylprop-2-en-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Trimethylammonio)but-2-enoate" RELATED [KEGG COMPOUND:] synonym: "C7H14NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+/fC7H14NO2/h9H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-BZUXQPGGDT" RELATED InChIKey [ChEBI:] xref: Beilstein:1764693 "Beilstein Registry Number" xref: KEGG COMPOUND:C04114 "KEGG COMPOUND" is_a: CHEBI:48867 ! 4-(trimethylammonio)but-2-enoic acid relationship: is_conjugate_acid_of CHEBI:17237 ! (E)-4-(trimethylammonio)but-2-enoate [Term] id: CHEBI:17740 name: alpha-formylglycine alt_id: CHEBI:11523 synonym: "2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxoalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "alpha-formylglycine" EXACT [UniProt:] synonym: "C3H5NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTCKNXTTXDPJX-BRMMOCHJCS" RELATED InChIKey [ChEBI:] xref: Beilstein:4366399 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16449 ! alanine [Term] id: CHEBI:17741 name: N,N-dimethylformamide alt_id: CHEBI:105404 alt_id: CHEBI:12425 alt_id: CHEBI:21454 alt_id: CHEBI:42077 alt_id: CHEBI:7076 def: "A formamide that has formula C3H7NO." [] synonym: "[H]C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dimethylformamide" RELATED [ChemIDplus:] synonym: "DMF" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMXDDKWLCZADIW-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethylformamide" EXACT [KEGG COMPOUND:] synonym: "N,N-Dimethylmethanamide" RELATED [KEGG COMPOUND:] synonym: "N-Formyldimethylamine" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:68-12-2 "CAS Registry Number" xref: KEGG COMPOUND:68-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C03134 "KEGG COMPOUND" xref: NIST Chemistry WebBook:68-12-2 "CAS Registry Number" is_a: CHEBI:24079 ! formamides relationship: has_functional_parent CHEBI:16397 ! formamide [Term] id: CHEBI:17742 name: 4-hydroxy-2-oxoglutarate(2-) alt_id: CHEBI:11993 alt_id: CHEBI:20374 def: "An oxo dicarboxylate that has formula C5H4O6." [] synonym: "2-hydroxy-4-oxoglutarate" RELATED [ChEBI:] synonym: "2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/fC5H4O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXSKVKPSMAHCSG-XAWUZBALCP" RELATED InChIKey [ChEBI:] synonym: "OC(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C01127 "KEGG COMPOUND" is_a: CHEBI:36147 ! oxo dicarboxylate relationship: is_conjugate_base_of CHEBI:36148 ! 4-hydroxy-2-oxoglutarate(1-) [Term] id: CHEBI:17745 name: coniferol alt_id: CHEBI:14016 alt_id: CHEBI:14017 alt_id: CHEBI:23371 alt_id: CHEBI:3858 alt_id: CHEBI:583008 def: "A monolignol produced by the reduction of the carboxyl functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring." [] synonym: "4-(3-hydroxy-1-propenyl)-2-methoxyphenol" RELATED [ChEBI:] synonym: "4-(3-Hydroxy-1-propenyl)-2-methoxyphenol" RELATED [KEGG COMPOUND:] synonym: "4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\CO)ccc1O" RELATED SMILES [ChEBI:] synonym: "Coniferol" EXACT [KEGG COMPOUND:] synonym: "Coniferyl alcohol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=JMFRWRFFLBVWSI-NSCUHMNNBF" RELATED InChIKey [ChEBI:] xref: Beilstein:2048963 "Beilstein Registry Number" xref: ChemIDplus:458-35-5 "CAS Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: KEGG COMPOUND:458-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C00590 "KEGG COMPOUND" xref: NIST Chemistry WebBook:458-35-5 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:33227 ! (E)-cinnamyl alcohol relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:17746 name: D-xylonate alt_id: CHEBI:13029 alt_id: CHEBI:21113 def: "A xylonate that has formula C5H9O6." [] synonym: "(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "D-xylonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1/fC5H9O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-JQKUHSOMDH" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27345 ! xylonate relationship: is_conjugate_base_of CHEBI:48093 ! D-xylonic acid relationship: is_enantiomer_of CHEBI:28146 ! L-xylonate [Term] id: CHEBI:17747 name: bis(2-ethylhexyl) phthalate alt_id: CHEBI:13911 alt_id: CHEBI:22889 alt_id: CHEBI:3116 def: "A phthalate ester that has formula C24H38O4." [] synonym: "bis(2-ethylhexyl) phthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(2-ethylhexyl)phthalate" RELATED [KEGG COMPOUND:] synonym: "C24H38O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC" RELATED SMILES [ChEBI:] synonym: "DEHP" RELATED [ChemIDplus:] synonym: "Di(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "Di-sec-octyl phthalate" RELATED [ChemIDplus:] synonym: "Diethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "Dioctyl phthalate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BJQHLKABXJIVAM-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:117-81-7 "CAS Registry Number" xref: KEGG COMPOUND:117-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C03690 "KEGG COMPOUND" is_a: CHEBI:35484 ! phthalate ester [Term] id: CHEBI:17748 name: thymidine alt_id: CHEBI:15244 alt_id: CHEBI:182982 alt_id: CHEBI:19273 alt_id: CHEBI:242100 alt_id: CHEBI:45834 alt_id: CHEBI:466271 alt_id: CHEBI:9579 def: "A pyrimidine 2'-deoxyribonucleoside that has formula C10H14N2O5." [] synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "2'-deoxy-5-methyluridine" RELATED [ChemIDplus:] synonym: "2'-deoxythymidine" RELATED [ChemIDplus:] synonym: "2'-thymidine" RELATED [ChEBI:] synonym: "5-methyl-2'-deoxyuridine" RELATED [ChemIDplus:] synonym: "C10H14N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Deoxythymidine" RELATED [KEGG COMPOUND:] synonym: "dThd" RELATED [CBN:] synonym: "InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFYYKKMVGJFEH-COVMAPGZDS" RELATED InChIKey [ChEBI:] synonym: "thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "THYMIDINE" EXACT [PDBeChem:] synonym: "Thymidine" EXACT [KEGG COMPOUND:] synonym: "thymine 2'-deoxyriboside" RELATED [ChEBI:] xref: Beilstein:89285 "Beilstein Registry Number" xref: ChemIDplus:50-89-5 "CAS Registry Number" xref: Gmelin:282610 "Gmelin Registry Number" xref: KEGG COMPOUND:50-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C00214 "KEGG COMPOUND" xref: PDBeChem:THM "PDBeChem" is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:17750 name: glycine betaine alt_id: CHEBI:13895 alt_id: CHEBI:15264 alt_id: CHEBI:22858 alt_id: CHEBI:24370 alt_id: CHEBI:27128 alt_id: CHEBI:295651 alt_id: CHEBI:3073 synonym: "C[N+](C)(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIUHFFTVRNATP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] is_a: CHEBI:22860 ! amino-acid betaine is_a: CHEBI:24373 ! glycine derivative relationship: is_conjugate_base_of CHEBI:41139 ! N,N,N-trimethylglycinium [Term] id: CHEBI:17751 name: dihydrostreptomycin 3'alpha,6-bisphosphate alt_id: CHEBI:14162 alt_id: CHEBI:23769 alt_id: CHEBI:4587 def: "A streptomycin phosphate that has formula C21H43N7O18P2." [] synonym: "(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP(O)(O)=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "Dihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,35-36,38-39H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDDYYKRGKUKSLN-UHASMHKWDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01280 "KEGG COMPOUND" is_a: CHEBI:26787 ! streptomycin phosphate relationship: has_functional_parent CHEBI:38291 ! dihydrostreptomycin [Term] id: CHEBI:17752 name: N(6)-acetyl-L-lysine alt_id: CHEBI:12665 alt_id: CHEBI:21874 alt_id: CHEBI:40659 alt_id: CHEBI:7409 def: "An acetyl-L-lysine that has formula C8H16N2O3." [] synonym: "(2S)-6-(acetylamino)-2-aminohexanoic acid" RELATED [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DTERQYGMUDWYAZ-NMAXEMPDDH" RELATED InChIKey [ChEBI:] synonym: "N(6)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-Acetyl-L-lysine" EXACT [ChemIDplus:] synonym: "N(6)-ACETYLLYSINE" RELATED [PDBeChem:] synonym: "N(epsilon)-acetyl-L-lysine" RELATED [ChEBI:] synonym: "N(zeta)-acetyl-L-lysine" RELATED [JCBN:] synonym: "N(zeta)-acetyllysine" RELATED [ChEBI:] synonym: "N-epsilon-Acetyl-L-lysine" RELATED [ChemIDplus:] synonym: "N-Epsilon-acetyllysine" RELATED [ChemIDplus:] synonym: "N6-Acetyl-L-lysine" RELATED [KEGG COMPOUND:] xref: Beilstein:1725438 "Beilstein Registry Number" xref: ChemIDplus:692-04-6 "CAS Registry Number" xref: Gmelin:747339 "Gmelin Registry Number" xref: KEGG COMPOUND:C02727 "KEGG COMPOUND" xref: PDBeChem:ALY "PDBeChem" is_a: CHEBI:22193 ! acetyl-L-lysine [Term] id: CHEBI:17754 name: glycerol alt_id: CHEBI:131422 alt_id: CHEBI:14334 alt_id: CHEBI:24351 alt_id: CHEBI:42998 alt_id: CHEBI:5448 def: "An alditol compound having three carbons." [] synonym: "1,2,3-Propanetriol" RELATED [KEGG COMPOUND:] synonym: "1,2,3-Trihydroxypropane" RELATED [KEGG COMPOUND:] synonym: "C3H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycerin" RELATED [KEGG COMPOUND:] synonym: "glycerine" RELATED [ChEBI:] synonym: "glycerol" RELATED INN [ChemIDplus:] synonym: "glycerol" EXACT [ChEBI:] synonym: "Glycerol" EXACT [KEGG COMPOUND:] synonym: "GLYCEROL" EXACT [PDBeChem:] synonym: "glycerolum" RELATED INN [ChemIDplus:] synonym: "glycyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Glyzerin" RELATED [ChEBI:] synonym: "Gro" RELATED [JCBN:] synonym: "InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEDCQBHIVMGVHV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "OCC(O)CO" RELATED SMILES [ChEBI:] synonym: "Oelsuess" RELATED [ChEBI:] synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:635685 "Beilstein Registry Number" xref: ChEMBL:12672239 "PubMed citation" xref: ChEMBL:7031247 "PubMed citation" xref: ChEMBL:7392035 "PubMed citation" xref: ChemIDplus:56-81-5 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: DrugBank:DB04077 "DrugBank" xref: Gmelin:26279 "Gmelin Registry Number" xref: KEGG COMPOUND:56-81-5 "CAS Registry Number" xref: KEGG COMPOUND:C00116 "KEGG COMPOUND" xref: KEGG DRUG:D00028 "KEGG DRUG" xref: NIST Chemistry WebBook:56-81-5 "CAS Registry Number" xref: PDB:2AJS "PDB" xref: PDB:2D03 "PDB" xref: PDBeChem:GOL "PDBeChem" xref: UM-BBD:c0066 "UM-BBD compID" is_a: CHEBI:17522 ! alditol is_a: CHEBI:27136 ! triol [Term] id: CHEBI:17755 name: cystathionine alt_id: CHEBI:14059 alt_id: CHEBI:4048 alt_id: CHEBI:451479 def: "A member of the cystathionines that has formula C7H14N2O4S." [] synonym: "2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cystathionine" EXACT [KEGG COMPOUND:] synonym: "cystathionine" EXACT [UniProt:] synonym: "DL-Allocystathionine" RELATED [ChemIDplus:] synonym: "DL-Cystathionine" RELATED [ChemIDplus:] synonym: "InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILRYLPWNYFXEMH-QIQUEDJNCO" RELATED InChIKey [ChEBI:] synonym: "NC(CCSCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(2-amino-2-carboxyethyl)homocysteine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:535-34-2 "CAS Registry Number" xref: KEGG COMPOUND:535-34-2 "CAS Registry Number" xref: KEGG COMPOUND:C00542 "KEGG COMPOUND" is_a: CHEBI:23505 ! cystathionines [Term] id: CHEBI:17756 name: (S)-mandelate alt_id: CHEBI:11034 alt_id: CHEBI:11067 alt_id: CHEBI:144435 alt_id: CHEBI:18786 def: "A mandelate that has formula C8H7O3." [] synonym: "(2S)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1/fC8H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-PZGQCGCXDH" RELATED InChIKey [ChEBI:] synonym: "O[C@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: ChEBI:c0154 "UM-BBD compID" xref: ChEBI:C01984 "KEGG COMPOUND" xref: Gmelin:328160 "Gmelin Registry Number" xref: UM-BBD:17199-29-0 "CAS Registry Number" is_a: CHEBI:25147 ! mandelate relationship: is_conjugate_base_of CHEBI:32800 ! (S)-mandelic acid [Term] id: CHEBI:17759 name: cholesta-5,7-dien-3beta-ol alt_id: CHEBI:13981 alt_id: CHEBI:23181 alt_id: CHEBI:3658 def: "A cholestanoid that has formula C27H44O." [] synonym: "(3beta)-cholesta-5,7-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "5,7-cholestadien-3-beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "5,7-cholestadien-3beta-ol" RELATED [ChemIDplus:] synonym: "7-Dehydrocholesterol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholesta-5,7-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholesta-5,7-dien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTBZ" RELATED InChIKey [ChEBI:] synonym: "Provitamin D3" RELATED [KEGG COMPOUND:] xref: Beilstein:2224615 "Beilstein Registry Number" xref: ChemIDplus:434-16-2 "CAS Registry Number" xref: Gmelin:893079 "Gmelin Registry Number" xref: KEGG COMPOUND:434-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C01164 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010069 "LIPID MAPS instance" xref: NIST Chemistry WebBook:434-16-2 "CAS Registry Number" is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:17760 name: methyl sulfate alt_id: CHEBI:14615 alt_id: CHEBI:25259 alt_id: CHEBI:6982 def: "An alkyl sulfate that has formula CH4O4S." [] synonym: "CH4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZMJDSHXVKJFKW-QEZKKOIZCC" RELATED InChIKey [ChEBI:] synonym: "methyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl sulfate" EXACT [KEGG COMPOUND:] synonym: "Monomethyl sulfate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:75-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C02704 "KEGG COMPOUND" is_a: CHEBI:29281 ! alkyl sulfate [Term] id: CHEBI:17761 name: ceramide alt_id: CHEBI:12487 alt_id: CHEBI:13954 alt_id: CHEBI:23074 alt_id: CHEBI:7242 def: "Any member of the family of lipids that is composed of sphingosine linked to a fatty acid. Ceramides are a major component of cell membranes, where they can act as signalling molecules." [] synonym: "C19H36NO3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cer" RELATED [CBN:] synonym: "ceramide" EXACT [UniProt:] synonym: "Ceramide" EXACT [KEGG COMPOUND:] synonym: "ceramides" RELATED [ChEBI:] synonym: "N-acylated sphingoid" RELATED [CBN:] synonym: "N-Acylsphingosine" RELATED [KEGG COMPOUND:] synonym: "N-acylsphingosine" RELATED [ChEBI:] xref: KEGG COMPOUND:C00195 "KEGG COMPOUND" xref: LIPID MAPS:LMSP02 "LIPID MAPS class" is_a: CHEBI:26739 ! sphingolipid [Term] id: CHEBI:17762 name: 5alpha-cholestan-3-one alt_id: CHEBI:12173 alt_id: CHEBI:20647 alt_id: CHEBI:206726 alt_id: CHEBI:2141 def: "A 3-oxo steroid that has formula C27H46O." [] synonym: "5alpha-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "5alpha-cholestan-3-one" EXACT [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PESKGJQREUXSRR-UXIWKSIVBQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:566-88-1 "CAS Registry Number" xref: KEGG COMPOUND:C03238 "KEGG COMPOUND" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:17763 name: 4-methylumbelliferyl acetate alt_id: CHEBI:110551 alt_id: CHEBI:12031 alt_id: CHEBI:1906 alt_id: CHEBI:20453 synonym: "2H-1-Benzopyran-2-one, 7-(acetyloxy)-4-methyl-" RELATED [ChemIDplus:] synonym: "4-methyl-2-oxo-2H-chromen-7-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylumbelliferyl acetate" EXACT [KEGG COMPOUND:] synonym: "7-(Acetyloxy)-4-methyl-2-benzopyrone" RELATED [ChemIDplus:] synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Oc1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXVZGASCDAGAPS-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2747-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C03837 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27510 ! umbelliferone [Term] id: CHEBI:17764 name: 2-C-methyl-D-erythritol 4-(dihydrogen phosphate) alt_id: CHEBI:1030 alt_id: CHEBI:11483 def: "A tetritol phosphate that has formula C5H13O7P." [] synonym: "(2R,3S)-2,3,4-trihydroxy-3-methylbutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-Methyl-D-erythritol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H13O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CO)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMWHRVNVKDKBRG-AEANSFCWDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11434 "KEGG COMPOUND" is_a: CHEBI:26980 ! tetritol phosphate [Term] id: CHEBI:17765 name: 2-O-(beta-D-glucosyl)-sn-glycerol alt_id: CHEBI:11467 alt_id: CHEBI:979 def: "A beta-D-glucoside that has formula C9H18O8." [] synonym: "1,3-dihydroxypropan-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(beta-D-Glucosyl)-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "[H]C(CO)(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "beta,beta'-dihydroxyisopropyl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "C9H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "glycerol 2-O-beta-D-glucoside" RELATED [ChEBI:] synonym: "InChI=1/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQTKXCPRNZDOJU-SYHAXYEDBH" RELATED InChIKey [ChEBI:] synonym: "sn-glycerol 2-O-beta-D-glucoside" RELATED [ChEBI:] xref: Beilstein:1345041 "Beilstein Registry Number" xref: Beilstein:84013 "Beilstein Registry Number" xref: KEGG COMPOUND:C11546 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:17766 name: cyclohexane-1,3-dione alt_id: CHEBI:14050 alt_id: CHEBI:23473 alt_id: CHEBI:4010 alt_id: CHEBI:421124 def: "A cyclohexanedione that has formula C6H8O2." [] synonym: "1,3-Cyclohexanedione" RELATED [KEGG COMPOUND:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexane-1,3-dione" EXACT [KEGG COMPOUND:] synonym: "Dihydroresorcinol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJSLFCCWAKVHIW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCC(=O)C1" RELATED SMILES [ChEBI:] xref: Beilstein:385888 "Beilstein Registry Number" xref: ChemIDplus:504-02-9 "CAS Registry Number" xref: Gmelin:200899 "Gmelin Registry Number" xref: KEGG COMPOUND:504-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C01066 "KEGG COMPOUND" xref: NIST Chemistry WebBook:504-02-9 "CAS Registry Number" is_a: CHEBI:23478 ! cyclohexanedione [Term] id: CHEBI:17767 name: D-mannonate alt_id: CHEBI:12998 alt_id: CHEBI:21052 alt_id: CHEBI:58654 def: "A mannonate that has formula C6H11O7." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "D-Mannonate" EXACT [KEGG COMPOUND:] synonym: "D-mannonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannonate" EXACT [UniProt:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1/fC6H11O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-SVPQNRLXDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00514 "KEGG COMPOUND" is_a: CHEBI:33526 ! mannonate relationship: is_conjugate_base_of CHEBI:33076 ! D-mannonic acid [Term] id: CHEBI:177678 name: 5-methyl-6-\{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine alt_id: CHEBI:41589 is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:17768 name: N-acetylputrescine alt_id: CHEBI:12473 alt_id: CHEBI:21629 alt_id: CHEBI:228103 alt_id: CHEBI:7222 def: "A N-acetyldiamine that has formula C6H14N2O." [] synonym: "C6H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLZGKIDSEJWEDW-FZOZFQFYCJ" RELATED InChIKey [ChEBI:] synonym: "N-(4-aminobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylputrescine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:18233-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C02714 "KEGG COMPOUND" is_a: CHEBI:26406 ! N-substituted putrescine is_a: CHEBI:35414 ! N-acetyldiamine [Term] id: CHEBI:17769 name: 4-aminobutanal alt_id: CHEBI:11960 alt_id: CHEBI:1785 alt_id: CHEBI:20316 def: "An aminobutanal that has formula C4H9NO." [] synonym: "4-amino-butyraldehyde" RELATED [ChEBI:] synonym: "4-aminobutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminobutanal" EXACT [KEGG COMPOUND:] synonym: "4-Aminobutyraldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)CCCN" RELATED SMILES [ChEBI:] synonym: "Butyraldehyde, 4-amino-" RELATED [KEGG COMPOUND:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZQLQEYLEYWJIB-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00555 "KEGG COMPOUND" is_a: CHEBI:22497 ! aminobutanal [Term] id: CHEBI:17770 name: 1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone alt_id: CHEBI:11260 alt_id: CHEBI:19047 alt_id: CHEBI:630 def: "A glucosyloxyanthraquinone that has formula C20H18O9." [] synonym: "1,2-dihydroxy-9,10-anthraquinone 2-O-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "1-hydroxy-2-(beta-D-glucopyranosyloxy)-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone" EXACT [KEGG COMPOUND:] synonym: "1-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "2-(beta-D-glucopyranosyloxy)-1-hydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2-alizarin-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "alizarin-2-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C20H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUCQUKLBVSNAF-UJXPUUNTBQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:59007 "Beilstein Registry Number" xref: ChemIDplus:31297-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C04719 "KEGG COMPOUND" is_a: CHEBI:24293 ! glucosyloxyanthraquinone relationship: has_functional_parent CHEBI:16866 ! alizarin [Term] id: CHEBI:17771 name: trans-urocanate alt_id: CHEBI:15298 def: "An urocanate that has formula C6H5N2O2." [] synonym: "(2E)-3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(imidazol-4-yl)propenoate" RELATED [IUBMB:] synonym: "[O-]C(=O)\\C=C\\c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+/fC6H5N2O2/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-BRVRBVLADT" RELATED InChIKey [ChEBI:] xref: Beilstein:5735282 "Beilstein Registry Number" is_a: CHEBI:27247 ! urocanate relationship: is_conjugate_base_of CHEBI:30817 ! trans-urocanic acid [Term] id: CHEBI:17772 name: (S)-tetrahydrocolumbamine alt_id: CHEBI:11075 alt_id: CHEBI:12085 alt_id: CHEBI:18803 alt_id: CHEBI:2008 synonym: "(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol" RELATED [KEGG COMPOUND:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol" RELATED [ChEBI:] synonym: "(S)-Tetrahydrocolumbamine" EXACT [KEGG COMPOUND:] synonym: "(S)-tetrahydrocolumbamine" EXACT [ChEBI:] synonym: "5,8,13,13a-Tetrahydrocolumbamine" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "C20H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDFKJOFJHSVROC-INIZCTEOBD" RELATED InChIKey [ChEBI:] synonym: "Isocorypalmine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:483-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C04118 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15920 ! columbamine [Term] id: CHEBI:17773 name: D-ribonate alt_id: CHEBI:13010 alt_id: CHEBI:21076 alt_id: CHEBI:4232 alt_id: CHEBI:58492 alt_id: CHEBI:59454 def: "Conjugate base of D-ribonic acid." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "D-ribonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribonate" EXACT [KEGG COMPOUND:] synonym: "D-ribonate" EXACT [UniProt:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1/fC5H9O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-JUVCSGAQDB" RELATED InChIKey [ChEBI:] xref: Beilstein:3905365 "Beilstein Registry Number" xref: KEGG COMPOUND:C01685 "KEGG COMPOUND" is_a: CHEBI:33527 ! ribonate relationship: is_conjugate_base_of CHEBI:21077 ! D-ribonic acid [Term] id: CHEBI:17774 name: pimelate(1-) alt_id: CHEBI:12209 alt_id: CHEBI:20708 alt_id: CHEBI:2175 def: "A dicarboxylic acid monoanion that has formula C7H11O4." [] synonym: "6-carboxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11O4" RELATED FORMULA [ChEBI:] synonym: "hydrogen pimelate" RELATED [ChEBI:] synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1/fC7H11O4/h8H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVNTCWHIRURA-DSMXJTRNCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "Pimelate" RELATED [KEGG COMPOUND:] xref: Gmelin:1449709 "Gmelin Registry Number" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:36165 ! pimelate(2-) relationship: is_conjugate_base_of CHEBI:30531 ! pimelic acid [Term] id: CHEBI:17775 name: 7,9-dihydro-1H-purine-2,6,8(3H)-trione alt_id: CHEBI:46455 alt_id: CHEBI:9885 def: "An uric acid that has formula C5H4N4O3." [] synonym: "2,6,8-trioxopurine" RELATED [NIST Chemistry WebBook:] synonym: "2,6,8-trioxypurine" RELATED [NIST Chemistry WebBook:] synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-FTDCRCCWCN" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "purine-2,6,8(1H,3H,9H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "Urate" RELATED [KEGG COMPOUND:] synonym: "URIC ACID" RELATED [PDBeChem:] synonym: "Uric acid" RELATED [KEGG COMPOUND:] xref: Beilstein:156158 "Beilstein Registry Number" xref: Gmelin:241332 "Gmelin Registry Number" xref: KEGG COMPOUND:69-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C00366 "KEGG COMPOUND" xref: NIST Chemistry WebBook:69-93-2 "CAS Registry Number" xref: PDBeChem:URC "PDBeChem" is_a: CHEBI:27226 ! uric acid relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione [Term] id: CHEBI:17778 name: 2-hydroxy-3-oxosuccinic acid alt_id: CHEBI:1124 alt_id: CHEBI:11584 alt_id: CHEBI:14705 alt_id: CHEBI:19606 def: "An oxo dicarboxylic acid that has formula C4H4O6." [] synonym: "2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-oxosuccinate" RELATED [KEGG COMPOUND:] synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHHUKGVZFVHED-AUDIXQRPCC" RELATED InChIKey [ChEBI:] synonym: "OC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Oxaloglycolate" RELATED [KEGG COMPOUND:] xref: Beilstein:2358870 "Beilstein Registry Number" xref: KEGG COMPOUND:C03459 "KEGG COMPOUND" is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:17780 name: 5-hydroxy-L-tryptophan alt_id: CHEBI:12133 alt_id: CHEBI:20577 alt_id: CHEBI:2064 alt_id: CHEBI:362631 def: "A 5-hydroxytryptophan that has formula C11H12N2O3." [] synonym: "(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-L-tryptophan" EXACT [ChEBI:] synonym: "5-Hydroxy-L-tryptophan" EXACT [KEGG COMPOUND:] synonym: "5-hydroxytryptophan L-form" RELATED [ChemIDplus:] synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cincofarm" RELATED [ChemIDplus:] synonym: "InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCYZAJDBXYCGN-GTNTULIADE" RELATED InChIKey [ChEBI:] synonym: "L-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "Levothym" RELATED [ChemIDplus:] synonym: "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "oxitriptan" RELATED [ChemIDplus:] synonym: "Tript-OH" RELATED [ChemIDplus:] xref: Beilstein:88200 "Beilstein Registry Number" xref: ChemIDplus:4350-09-8 "CAS Registry Number" xref: Gmelin:1862149 "Gmelin Registry Number" xref: KEGG COMPOUND:4350-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C00643 "KEGG COMPOUND" is_a: CHEBI:28171 ! 5-hydroxytryptophan is_a: CHEBI:47995 ! hydroxy-L-tryptophan relationship: is_enantiomer_of CHEBI:43186 ! 5-hydroxy-D-tryptophan [Term] id: CHEBI:17781 name: lumichrome alt_id: CHEBI:14534 alt_id: CHEBI:25080 alt_id: CHEBI:43772 alt_id: CHEBI:6561 def: "A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution." [] synonym: "7,8-Dimethylalloxazine" RELATED [KEGG COMPOUND:] synonym: "7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJTJUVIJVLLGSP-LUXCBXFACK" RELATED InChIKey [ChEBI:] synonym: "LUMICHROME" EXACT [PDBeChem:] synonym: "Lumichrome" EXACT [KEGG COMPOUND:] xref: Beilstein:226631 "Beilstein Registry Number" xref: ChemIDplus:1086-80-2 "CAS Registry Number" xref: KEGG COMPOUND:1086-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C01727 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1086-80-2 "CAS Registry Number" xref: PDBeChem:LUM "PDBeChem" is_a: CHEBI:37324 ! 7,8-dimethylbenzo[g]pteridine-2,4-dione relationship: has_functional_parent CHEBI:37325 ! alloxazine relationship: is_tautomer_of CHEBI:37323 ! 7,8-dimethylisoalloxazine [Term] id: CHEBI:17782 name: 5-dehydro-4-deoxy-D-glucuronic acid alt_id: CHEBI:1821 alt_id: CHEBI:20357 def: "A hexuronic acid that has formula C6H8O6." [] synonym: "4-deoxy-L-threo-hex-5-ulosuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-QCZBANJBDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04053 "KEGG COMPOUND" is_a: CHEBI:24592 ! hexuronic acid relationship: is_conjugate_acid_of CHEBI:17117 ! 5-dehydro-4-deoxy-D-glucuronate [Term] id: CHEBI:17783 name: UDP-N-acetyl-beta-D-mannosaminouronic acid alt_id: CHEBI:13469 alt_id: CHEBI:22118 alt_id: CHEBI:9826 def: "A UDP-N-acetyl-D-mannosaminouronic acid that has formula C17H25N3O18P2." [] synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1/f/h18-19,27,30,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-GTOGJVOWDL" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetyl-beta-D-mannosaminouronate" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-beta-D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04427 "KEGG COMPOUND" is_a: CHEBI:28581 ! UDP-N-acetyl-D-mannosaminouronic acid [Term] id: CHEBI:17784 name: 2-amino-2-deoxy-D-gluconic acid alt_id: CHEBI:20991 alt_id: CHEBI:20996 alt_id: CHEBI:990 def: "A gluconic acid that has formula C6H13NO6." [] synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI:] synonym: "2-Amino-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucosaminate" RELATED [KEGG COMPOUND:] synonym: "D-glucosaminate" RELATED [ChEBI:] synonym: "D-Glucosaminic acid" RELATED [KEGG COMPOUND:] synonym: "Glucosaminate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-IGKNPPGLDA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3646-68-2 "CAS Registry Number" xref: KEGG COMPOUND:C03752 "KEGG COMPOUND" is_a: CHEBI:33772 ! gluconic acids relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid relationship: is_conjugate_acid_of CHEBI:33805 ! 2-amino-2-deoxy-D-gluconate [Term] id: CHEBI:17785 name: alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:10237 alt_id: CHEBI:12312 alt_id: CHEBI:22376 synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [UniProt:] synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04855 "KEGG COMPOUND" is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:17786 name: N-acetyl-L-leucine alt_id: CHEBI:12463 alt_id: CHEBI:21556 alt_id: CHEBI:7154 def: "A L-leucine derivative that has formula C8H15NO3." [] synonym: "(2S)-2-(acetylamino)-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "acetylleucine" RELATED [ChemIDplus:] synonym: "C8H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXNXCEHXYPACJF-IQGQFHNIDL" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-L-leucine" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-Leu" RELATED [NIST Chemistry WebBook:] synonym: "N-acetylleucine" RELATED [ChemIDplus:] xref: Beilstein:1724849 "Beilstein Registry Number" xref: ChemIDplus:1188-21-2 "CAS Registry Number" xref: Gmelin:985259 "Gmelin Registry Number" xref: KEGG COMPOUND:1188-21-2 "CAS Registry Number" xref: KEGG COMPOUND:C02710 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1188-21-2 "CAS Registry Number" is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:25018 ! L-leucine derivative [Term] id: CHEBI:17787 name: UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine alt_id: CHEBI:13447 alt_id: CHEBI:22091 alt_id: CHEBI:9803 synonym: "C43H77N3O20P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1/f/h44-45,57,59H" RELATED InChI [ChEBI:] synonym: "InChIKey=KOJCFMYSTWNMQW-ITVYFRDXDO" RELATED InChIKey [ChEBI:] synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-{3-[2-deoxy-2-(3-hydroxytetradecanamido)-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04652 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 ! UDP-D-glucosamine [Term] id: CHEBI:17788 name: polygalacturonate alt_id: CHEBI:14740 alt_id: CHEBI:25859 alt_id: CHEBI:26181 alt_id: CHEBI:7945 is_a: CHEBI:25860 ! polygalacturonates relationship: is_conjugate_base_of CHEBI:35576 ! polygalacturonic acid [Term] id: CHEBI:17789 name: dihydrochelirubine alt_id: CHEBI:14145 alt_id: CHEBI:23734 alt_id: CHEBI:4557 alt_id: CHEBI:564925 synonym: "13,14-dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:] synonym: "13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:] synonym: "Dihydrochelirubine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JPXUJRDPZQUCNV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:28342-26-9 "CAS Registry Number" xref: KEGG COMPOUND:C05194 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17031 ! chelirubine [Term] id: CHEBI:17790 name: methanol alt_id: CHEBI:113617 alt_id: CHEBI:14588 alt_id: CHEBI:25227 alt_id: CHEBI:44080 alt_id: CHEBI:44553 alt_id: CHEBI:6816 def: "The simplest aliphatic alcohol, comprising a methyl and an alcohol group." [] synonym: "carbinol" RELATED [ChemIDplus:] synonym: "CH3OH" RELATED [ChEBI:] synonym: "CH4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O/c1-2/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OKKJLVBELUTLKV-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "MeOH" RELATED [ChEBI:] synonym: "methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "METHANOL" EXACT [PDBeChem:] synonym: "Methanol" EXACT [KEGG COMPOUND:] synonym: "Methyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Methylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "wood alcohol" RELATED [ChemIDplus:] synonym: "wood naphtha" RELATED [ChemIDplus:] synonym: "wood spirit" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1098229 "Beilstein Registry Number" xref: ChEBI:c0132 "UM-BBD compID" xref: ChemIDplus:67-56-1 "CAS Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: Gmelin:449 "Gmelin Registry Number" xref: KEGG COMPOUND:67-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C00132 "KEGG COMPOUND" xref: NIST Chemistry WebBook:67-56-1 "CAS Registry Number" xref: PDBeChem:MOH "PDBeChem" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol relationship: has_role CHEBI:48360 ! amphiprotic solvent relationship: is_conjugate_acid_of CHEBI:52090 ! methoxide [Term] id: CHEBI:17791 name: obtusifoliol alt_id: CHEBI:14678 alt_id: CHEBI:25624 alt_id: CHEBI:7717 def: "A 3beta-sterol that has formula C30H50O." [] synonym: "4alpha,14-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMNYKQIDRZNIKT-YLANKJTKBC" RELATED InChIKey [ChEBI:] synonym: "Obtusifoliol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:16910-32-0 "CAS Registry Number" xref: KEGG COMPOUND:C01943 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:17793 name: calycosin alt_id: CHEBI:13938 alt_id: CHEBI:22989 alt_id: CHEBI:3334 alt_id: CHEBI:507127 def: "A methoxyisoflavone that has formula C16H12O5." [] synonym: "7,3'-dihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:] synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Calycosin" EXACT [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)C2=COc3cc(O)ccc3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZAJQOPSWWVMBI-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:1292488 "Beilstein Registry Number" xref: ChemIDplus:20575-57-9 "CAS Registry Number" xref: KEGG COMPOUND:20575-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C01562 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone is_a: CHEBI:38756 ! methoxyisoflavone [Term] id: CHEBI:17794 name: 3-phospho-D-glyceric acid alt_id: CHEBI:11879 alt_id: CHEBI:11880 alt_id: CHEBI:12987 alt_id: CHEBI:1657 alt_id: CHEBI:21029 def: "A 3-phosphoglyceric acid that has formula C3H7O7P." [] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phospho-D-glycerate" RELATED [ChEBI:] synonym: "3-Phospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glycerate 3-phosphate" RELATED [ChEBI:] synonym: "D-Glycerate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJPPGNTCRNQQC-SFISFHFCDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00197 "KEGG COMPOUND" is_a: CHEBI:17050 ! 3-phosphoglyceric acid relationship: has_functional_parent CHEBI:32398 ! D-glyceric acid [Term] id: CHEBI:17795 name: dihydroxyfumarate(2-) alt_id: CHEBI:14164 alt_id: CHEBI:23780 synonym: "(2E)-2,3-dihydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+/fC4H2O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZCOSCNPHJNQBP-PFECXPHJDP" RELATED InChIKey [ChEBI:] synonym: "O\\C(C([O-])=O)=C(\\O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C00975 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29806 ! fumarate(2-) relationship: is_conjugate_base_of CHEBI:4593 ! dihydroxyfumaric acid [Term] id: CHEBI:17796 name: L-idonate alt_id: CHEBI:13126 alt_id: CHEBI:21335 alt_id: CHEBI:58494 alt_id: CHEBI:6250 def: "Conjugate base of L-idonic acid." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1/fC6H11O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-QDBRHIFADP" RELATED InChIKey [ChEBI:] synonym: "L-idonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Idonate" EXACT [KEGG COMPOUND:] xref: Beilstein:3906522 "Beilstein Registry Number" xref: KEGG COMPOUND:1114-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00770 "KEGG COMPOUND" is_a: CHEBI:33529 ! idonate relationship: is_conjugate_base_of CHEBI:21336 ! L-idonic acid [Term] id: CHEBI:17797 name: D-ribose 5-phosphate alt_id: CHEBI:13013 alt_id: CHEBI:15048 alt_id: CHEBI:21083 alt_id: CHEBI:4238 def: "A ribose monophosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-D-ribose" RELATED [ChEBI:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ribose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQRONHOSHZGFQ-UYXRDBCVDR" RELATED InChIKey [ChEBI:] synonym: "Ribose 5-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" xref: KEGG COMPOUND:4300-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C00117 "KEGG COMPOUND" is_a: CHEBI:35159 ! ribose monophosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:17798 name: L-gamma-glutamyl phosphate alt_id: CHEBI:13108 alt_id: CHEBI:13113 alt_id: CHEBI:21312 alt_id: CHEBI:6230 def: "A gamma-glutamyl phosphate that has formula C5H10NO7P." [] synonym: "(2S)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "5-oxo-5-(phosphonooxy)-L-norvaline" RELATED [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m0/s1/f/h8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJRXVIJAERNUIP-MXEVSCEDDI" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-5-yl phosphate" RELATED [IUPAC:] synonym: "L-Glutamate 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Glutamyl 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03287 "KEGG COMPOUND" is_a: CHEBI:50164 ! gamma-glutamyl phosphate relationship: is_enantiomer_of CHEBI:50166 ! D-gamma-glutamyl phosphate [Term] id: CHEBI:17799 name: 2-methylserine alt_id: CHEBI:11630 alt_id: CHEBI:1216 alt_id: CHEBI:19714 def: "A methyl-amino acid that has formula C4H9NO3." [] synonym: "2-methylserine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylserine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDUUKBXTEOFITR-QDQILVOLCO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02115 "KEGG COMPOUND" is_a: CHEBI:25269 ! methyl-amino acid is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:17800 name: O-phosphoviomycin alt_id: CHEBI:12722 alt_id: CHEBI:21971 alt_id: CHEBI:7700 is_a: CHEBI:37694 ! O-phospho peptide relationship: has_functional_parent CHEBI:15782 ! viomycin [Term] id: CHEBI:17801 name: 4-hydroxy-4-methyl-2-oxoglutaric acid alt_id: CHEBI:11997 alt_id: CHEBI:1847 alt_id: CHEBI:20383 def: "An oxo dicarboxylic acid that has formula C6H8O6." [] synonym: "2-hydroxy-2-methyl-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-4-methyl-2-oxoglutarate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-4-methyl-2-oxoglutaric acid" EXACT [UniProt:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YRWAMSXHYBBHFL-PSPNOWEWCA" RELATED InChIKey [ChEBI:] xref: Beilstein:130610-51-4 "CAS Registry Number" xref: Beilstein:19071-44-4 "CAS Registry Number" xref: Beilstein:40525-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C04184 "KEGG COMPOUND" is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: has_functional_parent CHEBI:17859 ! glutaric acid [Term] id: CHEBI:17802 name: pseudouridine alt_id: CHEBI:14964 alt_id: CHEBI:26364 alt_id: CHEBI:8610 def: "A member of the pseudouridines that has formula C9H12N2O6." [] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol" RELATED [ChEBI:] synonym: "5-(beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTJWIQPHWPFNBW-CZHGILCGDG" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Pseudouridine" EXACT [KEGG COMPOUND:] synonym: "Psi-uridine" RELATED [ChEBI:] xref: Beilstein:32779 "Beilstein Registry Number" xref: ChemIDplus:1445-07-4 "CAS Registry Number" xref: KEGG COMPOUND:1445-07-4 "CAS Registry Number" xref: KEGG COMPOUND:C02067 "KEGG COMPOUND" is_a: CHEBI:26366 ! pseudouridines [Term] id: CHEBI:17803 name: dehydro-D-arabinono-1,4-lactone alt_id: CHEBI:12889 alt_id: CHEBI:20925 alt_id: CHEBI:4272 def: "A gamma-lactone that has formula C5H6O5." [] synonym: "(5R)-3,4-dihydroxy-5-(hydroxymethyl)furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZZCUOFIHGPKAK-UWTATZPHBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(=O)C(O)=C1O" RELATED SMILES [ChEBI:] xref: Beilstein:82335 "Beilstein Registry Number" xref: KEGG COMPOUND:C06316 "KEGG COMPOUND" is_a: CHEBI:37581 ! gamma-lactone [Term] id: CHEBI:17804 name: 6-pyruvoyl-5,6,7,8-tetrahydropterin alt_id: CHEBI:12234 alt_id: CHEBI:12235 alt_id: CHEBI:12236 alt_id: CHEBI:20757 alt_id: CHEBI:2235 def: "A tetrahydropterin that has formula C9H11N5O3." [] synonym: "1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin" RELATED [ChEBI:] synonym: "6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin" RELATED [KEGG COMPOUND:] synonym: "6-Pyruvoyl-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:] synonym: "6-Pyruvoyltetrahydropterin" RELATED [KEGG COMPOUND:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "dyspropterin" RELATED [ChEBI:] synonym: "InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBJZXBUVECZHCE-JFOIYUNLCX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:89687-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C03684 "KEGG COMPOUND" is_a: CHEBI:30436 ! tetrahydropterin [Term] id: CHEBI:17805 name: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate alt_id: CHEBI:12888 alt_id: CHEBI:20923 alt_id: CHEBI:4270 def: "A sn-glycerol 3-phosphate that has formula C6H11N2O6P." [] synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-erythro-Imidazole-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-erythro-Imidazole-glycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1/f/h7,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFYBTHCYPKEDQQ-RLULECAMDI" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04666 "KEGG COMPOUND" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:26706 ! sn-glycerol 3-phosphates relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:17807 name: 3-(3,4-dihydroxyphenyl)lactic acid alt_id: CHEBI:11720 alt_id: CHEBI:1423 alt_id: CHEBI:19925 synonym: "3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-Dihydroxyphenyl)lactate" RELATED [KEGG COMPOUND:] synonym: "C9H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAFLSMZLRSPALU-NDKGDYFDCM" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 ! lactic acid [Term] id: CHEBI:17808 name: IDP alt_id: CHEBI:13371 alt_id: CHEBI:19270 alt_id: CHEBI:43252 alt_id: CHEBI:5848 def: "A purine ribonucleoside 5'-diphosphate that has formula C10H14N4O11P2." [] synonym: "2'-inosine-5'-diphosphate" RELATED [ChEBI:] synonym: "C10H14N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "IDP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h12,18-19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPXZQMKKFWMMGK-WIQGIWFRDD" RELATED InChIKey [ChEBI:] synonym: "inosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Inosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "Inosine diphosphate" RELATED [KEGG COMPOUND:] synonym: "INOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:86-04-4 "CAS Registry Number" xref: KEGG COMPOUND:86-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C00104 "KEGG COMPOUND" xref: PDBeChem:IDP "PDBeChem" is_a: CHEBI:24843 ! inosine phosphate is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate [Term] id: CHEBI:17810 name: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11233 alt_id: CHEBI:14843 alt_id: CHEBI:18999 alt_id: CHEBI:19001 alt_id: CHEBI:52586 alt_id: CHEBI:8257 def: "A glycero-3-phosphocholine compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position." [] synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "1-Alkenyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Alkenyl-2-acylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine" EXACT [UniProt:] synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "C11H19NO7PR4" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O" RELATED SMILES [ChEBI:] synonym: "Choline plasmalogen" RELATED [KEGG COMPOUND:] synonym: "Plasmenylcholine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00958 "KEGG COMPOUND" is_a: CHEBI:36313 ! glycerophosphocholine is_a: CHEBI:36314 ! glycerophosphoethanolamine relationship: is_conjugate_acid_of CHEBI:58281 ! 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine betaine [Term] id: CHEBI:17811 name: 2,4,6/3,5-pentahydroxycyclohexanone alt_id: CHEBI:11435 alt_id: CHEBI:19339 alt_id: CHEBI:900 def: "A pentahydroxycyclohexanone that has formula C6H10O6." [] synonym: "2,4,6/3,5-pentahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6/3,5-Pentahydroxycyclohexanone" EXACT [KEGG COMPOUND:] synonym: "2-Inosose" RELATED [KEGG COMPOUND:] synonym: "2-inosose" RELATED [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-" RELATED InChI [ChEBI:] synonym: "InChIKey=VYEGBDHSGHXOGT-HYFGLKJPBS" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "scyllo-Inosose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:488-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C00691 "KEGG COMPOUND" is_a: CHEBI:25881 ! pentahydroxycyclohexanone relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:17813 name: 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol alt_id: CHEBI:107702 alt_id: CHEBI:11920 alt_id: CHEBI:1743 def: "A 3beta-sterol that has formula C29H46O." [] synonym: "4,4-Dimechol-8,14,24-trienol" RELATED [ChemIDplus:] synonym: "4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "4,4-Dimethylcholesta-8,14,24-trienol" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFQXEZVYNCBVDO-PBJLWWPKBK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:64284-64-6 "CAS Registry Number" xref: KEGG COMPOUND:C11455 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010149 "LIPID MAPS instance" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:17814 name: salicin alt_id: CHEBI:15058 alt_id: CHEBI:26591 alt_id: CHEBI:543229 alt_id: CHEBI:587421 alt_id: CHEBI:603034 alt_id: CHEBI:9002 def: "An aryl beta-D-glucoside that has formula C13H18O7." [] synonym: "2(hydroxymethyl)phenyl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "2-(hydroxymethyl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFMICBWJRZIBI-UJPOAAIJBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Salicin" EXACT [KEGG COMPOUND:] synonym: "Salicoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:138-52-3 "CAS Registry Number" xref: KEGG COMPOUND:C01451 "KEGG COMPOUND" is_a: CHEBI:28749 ! aryl beta-D-glucoside relationship: has_functional_parent CHEBI:16464 ! salicyl alcohol [Term] id: CHEBI:17815 name: 1,2-diacyl-sn-glycerol alt_id: CHEBI:11150 alt_id: CHEBI:13582 alt_id: CHEBI:495 synonym: "1,2-Diacyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "1,2-diacyl-sn-glycerols" RELATED [ChEBI:] synonym: "1,2-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-1,2-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00641 "KEGG COMPOUND" xref: LIPID MAPS:LMGL02010000 "LIPID MAPS instance" is_a: CHEBI:49172 ! 1,2-diglyceride [Term] id: CHEBI:17816 name: 1D-myo-inositol 1,4-bisphosphate alt_id: CHEBI:11353 alt_id: CHEBI:12827 alt_id: CHEBI:19193 alt_id: CHEBI:39760 alt_id: CHEBI:812 def: "A myo-inositol bisphosphate that has formula C6H14O12P2." [] synonym: "1D-myo-inositol 1,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,4-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-MYO-INOSITOL-1,4-BISPHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=PELZSPZCXGTUMR-BDOCYKDYDD" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-inositol 1,4-bisphosphate" RELATED [ChEBI:] synonym: "myo-Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3628157 "Beilstein Registry Number" xref: KEGG COMPOUND:47055-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C01220 "KEGG COMPOUND" xref: PDBeChem:2IP "PDBeChem" is_a: CHEBI:25443 ! myo-inositol bisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:17817 name: CDP-4-dehydro-3,6-dideoxy-D-glucose alt_id: CHEBI:13261 alt_id: CHEBI:20862 alt_id: CHEBI:3263 synonym: "C15H23N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "CDP-4-dehydro-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14?/m1/s1/f/h24,26H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DATWFRMXXZBEPM-OOYSRIDDDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04297 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 ! CDP-D-glucose [Term] id: CHEBI:17818 name: N-feruloyltyramine alt_id: CHEBI:12500 alt_id: CHEBI:21701 alt_id: CHEBI:445023 alt_id: CHEBI:7272 def: "A tyramine that has formula C18H19NO4." [] synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)NCCc2ccc(O)cc2)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPNNKDMSXVRADT-SDMWICOJDC" RELATED InChIKey [ChEBI:] synonym: "Moupinamide" RELATED [ChemIDplus:] synonym: "N-Feruloyltyramine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:65646-26-6 "CAS Registry Number" xref: KEGG COMPOUND:C02717 "KEGG COMPOUND" is_a: CHEBI:27175 ! tyramines [Term] id: CHEBI:17820 name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid alt_id: CHEBI:1137 alt_id: CHEBI:11458 alt_id: CHEBI:11587 alt_id: CHEBI:11588 alt_id: CHEBI:19619 def: "A 6-oxo monocarboxylic acid that has formula C12H10O4." [] synonym: "2,6-Dioxo-6-phenylhexa-3-enoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDRDHXDYMGUCKE-QTLLXJRGDZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C\\C=C\\C(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: ChEBI:c0374 "UM-BBD compID" xref: KEGG COMPOUND:C01273 "KEGG COMPOUND" is_a: CHEBI:35960 ! 6-oxo monocarboxylic acid is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:35962 ! sorbic acid [Term] id: CHEBI:17821 name: thymine alt_id: CHEBI:15247 alt_id: CHEBI:27004 alt_id: CHEBI:46017 alt_id: CHEBI:9580 def: "A pyrimidine nucleobase that has formula C5H6N2O2." [] synonym: "2,4-dihydroxy-5-methylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [IUPAC:] synonym: "5-methyluracil" RELATED [NIST Chemistry WebBook:] synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWQNBRDOKXIBIV-ZDKSUBDRCY" RELATED InChIKey [ChEBI:] synonym: "T" RELATED [ChEBI:] synonym: "Thy" RELATED [CBN:] synonym: "Thymin" RELATED [ChemIDplus:] synonym: "thymine" EXACT IUPAC_NAME [IUPAC:] synonym: "THYMINE" EXACT [PDBeChem:] synonym: "Thymine" EXACT [KEGG COMPOUND:] xref: Beilstein:607626 "Beilstein Registry Number" xref: ChemIDplus:65-71-4 "CAS Registry Number" xref: Gmelin:278790 "Gmelin Registry Number" xref: KEGG COMPOUND:65-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C00178 "KEGG COMPOUND" xref: NIST Chemistry WebBook:65-71-4 "CAS Registry Number" xref: PDBeChem:TDR "PDBeChem" is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone [Term] id: CHEBI:17822 name: serine alt_id: CHEBI:15081 alt_id: CHEBI:166187 alt_id: CHEBI:26648 alt_id: CHEBI:9116 def: "An alpha-amino acid that has formula C3H7NO3." [] synonym: "2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "2-Amino-3-hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyalanine" RELATED [KEGG COMPOUND:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-BRMMOCHJCR" RELATED InChIKey [ChEBI:] synonym: "NC(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Serin" RELATED [ChEBI:] synonym: "serine" EXACT IUPAC_NAME [IUPAC:] synonym: "Serine" EXACT [KEGG COMPOUND:] xref: Beilstein:1721402 "Beilstein Registry Number" xref: ChemIDplus:302-84-1 "CAS Registry Number" xref: Gmelin:26429 "Gmelin Registry Number" xref: KEGG COMPOUND:C00716 "KEGG COMPOUND" xref: NIST Chemistry WebBook:302-84-1 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:24712 ! hydroxymethyl group relationship: is_conjugate_acid_of CHEBI:32845 ! serinate relationship: is_conjugate_base_of CHEBI:32846 ! serinium relationship: is_tautomer_of CHEBI:35243 ! serine zwitterion [Term] id: CHEBI:17823 name: calcitriol alt_id: CHEBI:13932 alt_id: CHEBI:163252 alt_id: CHEBI:19209 alt_id: CHEBI:3307 alt_id: CHEBI:46435 def: "A hydroxycalciol that has formula C27H44O3." [] synonym: "(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" RELATED [ChemIDplus:] synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol" RELATED [PDBeChem:] synonym: "(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" RELATED [JCBN:] synonym: "1,25-DHCC" RELATED [ChemIDplus:] synonym: "1alpha,25(OH)2D3" RELATED [ChEBI:] synonym: "1alpha,25-dihydroxycholecalciferol" RELATED [JCBN:] synonym: "1alpha,25-dihydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Calcijex" RELATED BRAND_NAME [DrugBank:] synonym: "calcitriol" RELATED INN [ChEBI:] synonym: "Calcitriol" EXACT [KEGG COMPOUND:] synonym: "calcitriolum" RELATED INN [ChEBI:] synonym: "Decostriol" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMRQFYUYWCNGIN-NKMMMXOEBI" RELATED InChIKey [ChEBI:] synonym: "Rocaltrol" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:2227647 "Beilstein Registry Number" xref: ChemIDplus:32222-06-3 "CAS Registry Number" xref: DrugBank:DB00136 "DrugBank" xref: KEGG COMPOUND:32222-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C01673 "KEGG COMPOUND" xref: KEGG DRUG:D00129 "KEGG DRUG" xref: LIPID MAPS:LMST03020258 "LIPID MAPS instance" xref: PDBeChem:VDX "PDBeChem" is_a: CHEBI:47042 ! hydroxycalciol relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:38808 ! calcium channel modulator relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:50748 ! antipsoriatic relationship: has_role CHEBI:50846 ! immunomodulator [Term] id: CHEBI:17824 name: propan-2-ol alt_id: CHEBI:117025 alt_id: CHEBI:14897 alt_id: CHEBI:26280 alt_id: CHEBI:43588 alt_id: CHEBI:8467 def: "A secondary alcohol that has formula C3H8O." [] synonym: "1-methylethanol" RELATED [ChemIDplus:] synonym: "1-methylethyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydroxypropane" RELATED [ChemIDplus:] synonym: "2-Propanol" RELATED [KEGG COMPOUND:] synonym: "C3H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)O" RELATED SMILES [ChEBI:] synonym: "i-propanol" RELATED [NIST Chemistry WebBook:] synonym: "i-Propylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KFZMGEQAYNKOFK-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "IPA" RELATED [NIST Chemistry WebBook:] synonym: "Isopropanol" RELATED [KEGG COMPOUND:] synonym: "isopropyl alcohol" RELATED [ChemIDplus:] synonym: "ISOPROPYL ALCOHOL" RELATED [PDBeChem:] synonym: "Isopropylalkohol" RELATED [ChEBI:] synonym: "propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Propan-2-ol" EXACT [KEGG COMPOUND:] synonym: "sec-propanol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:635639 "Beilstein Registry Number" xref: ChEBI:c0519 "UM-BBD compID" xref: ChemIDplus:67-63-0 "CAS Registry Number" xref: DrugBank:DB04402 "DrugBank" xref: Gmelin:1464 "Gmelin Registry Number" xref: KEGG COMPOUND:67-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C01845 "KEGG COMPOUND" xref: NIST Chemistry WebBook:67-63-0 "CAS Registry Number" xref: PDBeChem:IPA "PDBeChem" is_a: CHEBI:35681 ! secondary alcohol [Term] id: CHEBI:17825 name: 7-methylguanosine 5'-phosphate alt_id: CHEBI:12259 alt_id: CHEBI:20795 alt_id: CHEBI:2275 synonym: "7-methyl-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methylguanosine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "7-Methylguanosine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@]1(COP(O)(O)=O)O[C@@]([H])(n2c[n+](C)c3c2nc(N)[nH]c3=O)C([H])(O)[C@@]1([H])O" RELATED SMILES [ChEBI:] synonym: "C11H17N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6?,7-,10-/m1/s1/fC11H17N5O8P/h14,20-21H,12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKQNZVJJXPUQA-BWGBXTNCDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03998 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17345 ! GMP [Term] id: CHEBI:17826 name: methylarsonous acid alt_id: CHEBI:25278 alt_id: CHEBI:6866 def: "An arsonous acid that has formula CH5AsO2." [] synonym: "C[As](O)O" RELATED SMILES [ChEBI:] synonym: "CH5AsO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CH5AsO2/c1-2(3)4/h3-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OXBIRPQQKCQWGV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "MeAs(OH)2" RELATED [ChEBI:] synonym: "Methanearsonous acid" RELATED [ChemIDplus:] synonym: "methylarsonous acid" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0772 "UM-BBD compID" xref: ChemIDplus:25400-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C07295 "KEGG COMPOUND" is_a: CHEBI:50017 ! arsonous acids relationship: has_functional_parent CHEBI:29847 ! arsonous acid relationship: is_conjugate_acid_of CHEBI:14597 ! methylarsonite [Term] id: CHEBI:17827 name: methyl-CoM alt_id: CHEBI:11478 alt_id: CHEBI:19421 alt_id: CHEBI:975 def: "A S-substituted coenzyme M that has formula C3H8O3S2." [] synonym: "2-(methylsulfanyl)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Methylthio)ethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "2-(methylthio)ethanesulfonic acid" RELATED [ChemIDplus:] synonym: "C3H8O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGMRHOCVEPGURB-JLSKMEETCP" RELATED InChIKey [ChEBI:] synonym: "methyl coenzyme M" RELATED [ChemIDplus:] synonym: "Methyl CoM" RELATED [KEGG COMPOUND:] synonym: "methyl-coenzyme M" RELATED [UM-BBD:] synonym: "Methylcoenzym M" RELATED [ChEBI:] synonym: "Methylcoenzyme M" RELATED [KEGG COMPOUND:] synonym: "metilcoenzima M" RELATED [ChEBI:] xref: Beilstein:1754074 "Beilstein Registry Number" xref: ChemIDplus:53501-90-9 "CAS Registry Number" xref: KEGG COMPOUND:C03920 "KEGG COMPOUND" xref: UM-BBD:c0353 "UM-BBD compID" is_a: CHEBI:23356 ! S-substituted coenzyme M [Term] id: CHEBI:17828 name: 2,3-dihydroxyindole alt_id: CHEBI:11429 alt_id: CHEBI:19322 alt_id: CHEBI:886 def: "A dihydroxyindole that has formula C8H7NO2." [] synonym: "1H-indole-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxyindole" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGNRLPTYNKQQDY-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Oc1[nH]c2ccccc2c1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02775 "KEGG COMPOUND" is_a: CHEBI:23781 ! dihydroxyindole [Term] id: CHEBI:17830 name: 7,8-diaminononanoate alt_id: CHEBI:12242 alt_id: CHEBI:20765 def: "An amino-acid anion that has formula C9H19N2O2." [] synonym: "7,8-diaminononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(N)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p-1/fC9H19N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-BKDQZFEZCY" RELATED InChIKey [ChEBI:] xref: ChEBI:C01037 "KEGG COMPOUND" is_a: CHEBI:37022 ! amino-acid anion relationship: has_functional_parent CHEBI:32361 ! nonanoate relationship: is_conjugate_base_of CHEBI:2247 ! 7,8-diaminononanoic acid [Term] id: CHEBI:17831 name: heparosan-N-sulfate D-glucuronic acid alt_id: CHEBI:14391 alt_id: CHEBI:24509 alt_id: CHEBI:5668 synonym: "(C12H19NO13S)n" RELATED FORMULA [ChEBI:] synonym: "Heparosan-N-sulfate D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "heparosan-N-sulfate D-glucuronate" RELATED [UniProt:] synonym: "poly[(1->4)-(beta-D-glucopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(1->4)-beta-D-glucuronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]" RELATED [IUBMB:] xref: KEGG COMPOUND:C04196 "KEGG COMPOUND" is_a: CHEBI:33886 ! glucuronic acids is_a: CHEBI:35721 ! heparan sulfates is_a: CHEBI:47952 ! D-glucopyranuronic acid [Term] id: CHEBI:17832 name: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine alt_id: CHEBI:11184 alt_id: CHEBI:11207 alt_id: CHEBI:11235 alt_id: CHEBI:19002 alt_id: CHEBI:563 def: "An sn-glycero-3-phosphocholine substituted at the 1-oxygen by an alk-1-enyl group." [] synonym: "1-(1-Alkenyl)-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Alkenyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Alkenylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine" EXACT [UniProt:] synonym: "1-O-Alk-1-enyl-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C10H22NO6PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)CO\\C([*])=C(\\[*])[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04517 "KEGG COMPOUND" is_a: CHEBI:36313 ! glycerophosphocholine [Term] id: CHEBI:17833 name: gentamycin alt_id: CHEBI:14293 alt_id: CHEBI:24206 alt_id: CHEBI:24212 alt_id: CHEBI:5306 def: "Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp." [] synonym: "4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "gentamicin" RELATED [UniProt:] synonym: "Gentamicin" RELATED [KEGG COMPOUND:] synonym: "gentamycins" RELATED [ChEBI:] xref: KEGG COMPOUND:1403-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C00505 "KEGG COMPOUND" is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:17835 name: 2-phospho-D-glyceric acid alt_id: CHEBI:11651 alt_id: CHEBI:1267 alt_id: CHEBI:12986 alt_id: CHEBI:21028 def: "A 2-phosphoglyceric acid that has formula C3H7O7P." [] synonym: "(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "2-phospho-D-glycerate" RELATED [ChEBI:] synonym: "[H][C@](CO)(OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glycerate 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-glycerate 2-phosphate" RELATED [ChEBI:] synonym: "InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXIURPTVHJPJLF-SFISFHFCDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00631 "KEGG COMPOUND" is_a: CHEBI:24344 ! 2-phosphoglyceric acid relationship: has_functional_parent CHEBI:32398 ! D-glyceric acid [Term] id: CHEBI:17836 name: 4-aminobenzoate alt_id: CHEBI:11959 alt_id: CHEBI:20314 alt_id: CHEBI:387212 def: "An aminobenzoate that has formula C7H6NO2." [] synonym: "4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALYNCZNDIQEVRV-QHYNMIRWCC" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "p-aminobenzoate" RELATED [ChemIDplus:] xref: Beilstein:3904778 "Beilstein Registry Number" xref: ChEBI:C00568 "KEGG COMPOUND" xref: ChEBI:c0550 "UM-BBD compID" xref: ChemIDplus:2906-28-7 "CAS Registry Number" xref: Gmelin:82609 "Gmelin Registry Number" is_a: CHEBI:22494 ! aminobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:30753 ! 4-aminobenzoic acid [Term] id: CHEBI:17837 name: D-tagatose 6-phosphate alt_id: CHEBI:13025 alt_id: CHEBI:21097 synonym: "6-O-phosphono-D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:49094 ! tagatose 6-phosphate relationship: has_functional_parent CHEBI:16443 ! D-tagatose [Term] id: CHEBI:17838 name: (3S)-3-hydroxy-L-aspartate(2-) alt_id: CHEBI:12852 def: "A 3-hydroxy-L-aspartate(2-) that has formula C4H5NO5." [] synonym: "(2S,3S)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1/fC4H5NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-CHNAKCIZDP" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "threo-3-hydroxy-L-aspartate" RELATED [UniProt:] is_a: CHEBI:48424 ! 3-hydroxy-L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:10696 ! (3S)-3-hydroxy-L-aspartic acid [Term] id: CHEBI:17839 name: 7,8-dihydropteroate alt_id: CHEBI:14160 alt_id: CHEBI:23762 synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1/fC14H13N6O3/h17,20H,15H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBFYVDCHGVNRBH-WLJFPKTNCZ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: ChEBI:C00921 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38793 ! pteroate relationship: is_conjugate_base_of CHEBI:4581 ! 7,8-dihydropteroic acid [Term] id: CHEBI:1784 name: biphenyl-4-amine alt_id: CHEBI:162770 def: "An aminobiphenyl that has formula C12H11N." [] synonym: "4-amino-1,1'-biphenyl" RELATED [ChemIDplus:] synonym: "4-Aminobiphenyl" RELATED [KEGG COMPOUND:] synonym: "4-aminodiphenyl" RELATED [ChemIDplus:] synonym: "4-biphenylamine" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-4-ylamine" RELATED [NIST Chemistry WebBook:] synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DMVOXQPQNTYEKQ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "p-aminodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "p-biphenylamine" RELATED [ChemIDplus:] synonym: "p-phenylaniline" RELATED [NIST Chemistry WebBook:] synonym: "p-xenylamine" RELATED [ChemIDplus:] synonym: "paraaminodiphenyl" RELATED [NIST Chemistry WebBook:] xref: Beilstein:386533 "Beilstein Registry Number" xref: ChemIDplus:92-67-1 "CAS Registry Number" xref: Gmelin:365629 "Gmelin Registry Number" xref: KEGG COMPOUND:92-67-1 "CAS Registry Number" xref: KEGG COMPOUND:C10998 "KEGG COMPOUND" xref: NIST Chemistry WebBook:92-67-1 "CAS Registry Number" is_a: CHEBI:22496 ! aminobiphenyl [Term] id: CHEBI:17840 name: indoxyl alt_id: CHEBI:14455 alt_id: CHEBI:24830 alt_id: CHEBI:5919 def: "A hydroxyindole that has formula C8H7NO." [] synonym: "1H-indol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-indol-3-ol" RELATED [ChEBI:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCKPVGOLPKLUHR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Indoxyl" EXACT [KEGG COMPOUND:] synonym: "Oc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:480-93-3 "CAS Registry Number" xref: KEGG COMPOUND:C05658 "KEGG COMPOUND" is_a: CHEBI:24702 ! hydroxyindole [Term] id: CHEBI:17842 name: trypanothione alt_id: CHEBI:12620 alt_id: CHEBI:12621 alt_id: CHEBI:15034 alt_id: CHEBI:15272 alt_id: CHEBI:26528 alt_id: CHEBI:27160 alt_id: CHEBI:42644 alt_id: CHEBI:9764 def: "A glutathione derivative that has formula C27H49N9O10S2." [] synonym: "(2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,7R,26R,31S)-2,31-diamino-7,26-bis(mercaptomethyl)-5,8,11,22,25,28-hexaoxo-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid" RELATED [IUPAC:] synonym: "BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE" RELATED [PDBeChem:] synonym: "C27H49N9O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1/f/h31-36,43,45H" RELATED InChI [ChEBI:] synonym: "InChIKey=PHDOXVGRXXAYEB-LPGGKDDXDI" RELATED InChIKey [ChEBI:] synonym: "N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine" RELATED [KEGG COMPOUND:] synonym: "N1,N8-Bis-(glutathionyl)spermidine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Reduced trypanothione" RELATED [KEGG COMPOUND:] synonym: "Trypanothion" RELATED [ChEBI:] synonym: "Trypanothione" EXACT [KEGG COMPOUND:] synonym: "TSH" RELATED [KEGG COMPOUND:] xref: Beilstein:6559471 "Beilstein Registry Number" xref: KEGG COMPOUND:96304-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C02090 "KEGG COMPOUND" xref: PDBeChem:GCG "PDBeChem" is_a: CHEBI:24337 ! glutathione derivative relationship: has_functional_parent CHEBI:16610 ! spermidine [Term] id: CHEBI:17843 name: transfer RNA alt_id: CHEBI:10652 alt_id: CHEBI:15145 alt_id: CHEBI:15163 alt_id: CHEBI:15164 alt_id: CHEBI:15165 def: "A single-stranded RNA molecule containing about 70-90 nucleotides, folded by intrastrand base pairing into a characteristic secondary ('cloverleaf') structure that carries a specific amino acid and matches it to its corresponding codon on an mRNA during protein synthesis." [] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "RNA, transfer" RELATED [ChemIDplus:] synonym: "transfer RNA" EXACT IUPAC_NAME [IUPAC:] synonym: "transfer RNA" EXACT [KEGG COMPOUND:] synonym: "tRNA" RELATED [UniProt:] synonym: "tRNA" RELATED [KEGG COMPOUND:] xref: ChemIDplus:9014-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C00066 "KEGG COMPOUND" is_a: CHEBI:33697 ! ribonucleic acid [Term] id: CHEBI:17844 name: 2-amino-3-oxobutanoic acid alt_id: CHEBI:11507 alt_id: CHEBI:998 def: "A 3-oxo monocarboxylic acid that has formula C4H7NO3." [] synonym: "2-amino-3-ketobutyrate" RELATED [ChemIDplus:] synonym: "2-amino-3-oxobutanoate" RELATED [UniProt:] synonym: "2-Amino-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "2-amino-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-acetoacetate" RELATED [KEGG COMPOUND:] synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SAUCHDKDCUROAO-QDQILVOLCN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6531-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C03214 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:17845 name: 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol alt_id: CHEBI:11346 alt_id: CHEBI:19179 alt_id: CHEBI:803 synonym: "1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine" RELATED [ChEBI:] synonym: "1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol" EXACT [ChEBI:] synonym: "1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "C7H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m0/s1/f/h8,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MMPAYJAQJWVMJV-ZAEFGVQLDU" RELATED InChIKey [ChEBI:] synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:17846 name: (S)-naringenin alt_id: CHEBI:105170 alt_id: CHEBI:14640 alt_id: CHEBI:25484 alt_id: CHEBI:25488 alt_id: CHEBI:44288 alt_id: CHEBI:7483 def: "A naringenin that has formula C15H12O5." [] synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB:] synonym: "(-)-(2S)-naringenin" RELATED [IUBMB:] synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB:] synonym: "4',5,7-trihydroxyflavanone" RELATED [ChEBI:] synonym: "4',5,7-Trihydroxyflavanone" RELATED [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTVWIRXFELQLPI-ZDUSSCGKBP" RELATED InChIKey [ChEBI:] synonym: "Naringenin" RELATED [KEGG COMPOUND:] synonym: "NARINGENIN" RELATED [PDBeChem:] synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] xref: ChemIDplus:480-41-1 "CAS Registry Number" xref: KEGG COMPOUND:480-41-1 "CAS Registry Number" xref: KEGG COMPOUND:C00509 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12140001 "LIPID MAPS instance" xref: PDBeChem:NAR "PDBeChem" is_a: CHEBI:50202 ! naringenin relationship: is_enantiomer_of CHEBI:50201 ! (R)-naringenin [Term] id: CHEBI:17847 name: p-cresol alt_id: CHEBI:116995 alt_id: CHEBI:11981 alt_id: CHEBI:1816 alt_id: CHEBI:20352 alt_id: CHEBI:44726 def: "A cresol that has formula C7H8O." [] synonym: "1-hydroxy-4-methylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-Cresol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "4-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IWDCLRJOBJJRNH-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "p-Cresol" EXACT [KEGG COMPOUND:] synonym: "P-CRESOL" EXACT [PDBeChem:] synonym: "p-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "p-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "p-tolyl alcohol" RELATED [ChemIDplus:] synonym: "paracresol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1305151 "Beilstein Registry Number" xref: ChemIDplus:106-44-5 "CAS Registry Number" xref: Gmelin:2779 "Gmelin Registry Number" xref: KEGG COMPOUND:106-44-5 "CAS Registry Number" xref: KEGG COMPOUND:C01468 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-44-5 "CAS Registry Number" xref: PDBeChem:PCR "PDBeChem" xref: UM-BBD:c0127 "UM-BBD compID" is_a: CHEBI:25399 ! cresol [Term] id: CHEBI:17848 name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11225 alt_id: CHEBI:586 synonym: "1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "C27H52NO8PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01282 "KEGG COMPOUND" is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine relationship: is_conjugate_acid_of CHEBI:58293 ! 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine [Term] id: CHEBI:17849 name: glucarolactone alt_id: CHEBI:14312 alt_id: CHEBI:24259 alt_id: CHEBI:5394 synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "glucarolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucarolactone" EXACT [KEGG COMPOUND:] synonym: "glucarolactone" EXACT [UniProt:] xref: KEGG COMPOUND:C02152 "KEGG COMPOUND" is_a: CHEBI:37426 ! aldarolactone relationship: has_functional_parent CHEBI:17301 ! glucaric acid [Term] id: CHEBI:17850 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:10305 alt_id: CHEBI:12296 alt_id: CHEBI:22429 synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" RELATED [UniProt:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C36H58N3O26" RELATED FORMULA [ChEBI:] synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04926 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:17851 name: m(7)G(5')pppAm alt_id: CHEBI:10591 alt_id: CHEBI:14545 alt_id: CHEBI:25101 is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate [Term] id: CHEBI:17852 name: homocitric acid alt_id: CHEBI:1147 alt_id: CHEBI:24609 def: "A tricarboxylic acid that has formula C7H10O7." [] synonym: "2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-carboxyadipic acid" RELATED [KEGG COMPOUND:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Homocitric acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-SOMQBULBCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:3562-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C01251 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:36459 ! homocitrate(1-) [Term] id: CHEBI:17853 name: S-acetylcysteamine alt_id: CHEBI:12740 alt_id: CHEBI:22031 alt_id: CHEBI:8942 def: "A thioester that has formula C4H9NOS." [] synonym: "C4H9NOS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YBWLIIDAKFNRBL-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "S-(2-aminoethyl) ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Acetylthioethanolamine" RELATED [KEGG COMPOUND:] xref: Beilstein:1743121 "Beilstein Registry Number" xref: KEGG COMPOUND:C03537 "KEGG COMPOUND" is_a: CHEBI:51277 ! thioester relationship: has_functional_parent CHEBI:17141 ! cysteamine [Term] id: CHEBI:17854 name: cyclohexanone alt_id: CHEBI:121958 alt_id: CHEBI:14052 alt_id: CHEBI:23481 alt_id: CHEBI:4014 alt_id: CHEBI:41770 def: "A member of the cyclohexanones that has formula C6H10O." [] synonym: "C6H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "CYCLOHEXANONE" EXACT [PDBeChem:] synonym: "Cyclohexanone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JHIVVAPYMSGYDF-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCCC1" RELATED SMILES [ChEBI:] xref: ChEBI:c0195 "UM-BBD compID" xref: KEGG COMPOUND:108-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C00414 "KEGG COMPOUND" xref: PDBeChem:CYH "PDBeChem" is_a: CHEBI:23482 ! cyclohexanones [Term] id: CHEBI:17855 name: triglyceride alt_id: CHEBI:15255 alt_id: CHEBI:27085 alt_id: CHEBI:9664 synonym: "[*]C(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C6H5O6R3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Triacylglycerol" RELATED [KEGG COMPOUND:] synonym: "triacylglycerols" RELATED [LIPID MAPS:] synonym: "Triglycerid" RELATED [ChEBI:] synonym: "Triglyceride" EXACT [KEGG COMPOUND:] synonym: "triglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "triglycerides" RELATED [ChEBI:] synonym: "Triglyzerid" RELATED [ChEBI:] xref: KEGG COMPOUND:C00422 "KEGG COMPOUND" xref: LIPID MAPS:LMGL0301 "LIPID MAPS class" is_a: CHEBI:47778 ! glyceride [Term] id: CHEBI:17856 name: glucuronoxylan 4-O-methyl-D-glucuronate alt_id: CHEBI:14318 alt_id: CHEBI:24304 alt_id: CHEBI:5428 is_a: CHEBI:33903 ! glucuronates relationship: has_functional_parent CHEBI:15748 ! D-glucuronate [Term] id: CHEBI:17857 name: 4-methyl-5-(2-phosphonooxyethyl)thiazole alt_id: CHEBI:12023 alt_id: CHEBI:12024 alt_id: CHEBI:1892 alt_id: CHEBI:20439 alt_id: CHEBI:30638 alt_id: CHEBI:46182 def: "A monoalkyl phosphate that has formula C6H10NO4PS." [] synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methyl-5-(2-phosphoethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-5-(2-phosphono-oxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "4-methyl-5-(2-phosphonooxyethyl)-thiazole" RELATED [ChEBI:] synonym: "4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H10NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncsc1CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYMERZCMYJQQO-DEPUQRHOCA" RELATED InChIKey [ChEBI:] synonym: "PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER" RELATED [PDBeChem:] xref: Beilstein:195538 "Beilstein Registry Number" xref: KEGG COMPOUND:C04327 "KEGG COMPOUND" xref: PDBeChem:THQ "PDBeChem" xref: PDBeChem:TZP "PDBeChem" is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:17858 name: glutathione disulfide alt_id: CHEBI:14328 alt_id: CHEBI:14720 alt_id: CHEBI:24336 alt_id: CHEBI:416787 alt_id: CHEBI:42832 alt_id: CHEBI:7840 def: "An organic disulfide that has formula C20H32N6O12S2." [] synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32N6O12S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glutathione disulfide" EXACT [KEGG COMPOUND:] synonym: "glutathione disulphide" RELATED [ChemIDplus:] synonym: "GSSG" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZRWBKMTBYPTK-WXBYEKLMDP" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "oxidised glutathione" RELATED [ChEBI:] synonym: "Oxidized glutathione" RELATED [KEGG COMPOUND:] synonym: "OXIDIZED GLUTATHIONE DISULFIDE" RELATED [PDBeChem:] synonym: "Oxiglutatione" RELATED [KEGG COMPOUND:] xref: ChemIDplus:27025-41-8 "CAS Registry Number" xref: KEGG COMPOUND:27025-41-8 "CAS Registry Number" xref: KEGG COMPOUND:C00127 "KEGG COMPOUND" xref: PDBeChem:GDS "PDBeChem" is_a: CHEBI:24337 ! glutathione derivative is_a: CHEBI:35489 ! organic disulfide [Term] id: CHEBI:17859 name: glutaric acid alt_id: CHEBI:24330 alt_id: CHEBI:43097 alt_id: CHEBI:5434 def: "An alpha,omega-dicarboxylic acid that has formula C5H8O4." [] synonym: "1,3-Propanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1,5-pentanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "GLUTARIC ACID" EXACT [PDBeChem:] synonym: "Glutaric acid" EXACT [KEGG COMPOUND:] synonym: "Glutarsaeure" RELATED [ChEBI:] synonym: "InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCQEDHGNNZCLN-HJYFZBQUCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentanedioic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:1209725 "Beilstein Registry Number" xref: ChemIDplus:110-94-1 "CAS Registry Number" xref: Gmelin:26809 "Gmelin Registry Number" xref: KEGG COMPOUND:110-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C00489 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170046 "LIPID MAPS instance" xref: NIST Chemistry WebBook:110-94-1 "CAS Registry Number" xref: PDBeChem:GUA "PDBeChem" is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:35907 ! glutarate(1-) [Term] id: CHEBI:178591 name: (4R)-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide alt_id: CHEBI:43527 is_a: CHEBI:48881 ! thiazolidinecarboxamide [Term] id: CHEBI:17860 name: 6-phospho-2-dehydro-3-deoxy-D-galactonic acid alt_id: CHEBI:1057 alt_id: CHEBI:11548 alt_id: CHEBI:19528 def: "A ketoaldonic acid phosphate that has formula C6H11O9P." [] synonym: "2-Dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [ChEBI:] synonym: "6-O-phosphono-3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1/f/h10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPRPPOVAXRCED-MITCUXFUDG" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01286 "KEGG COMPOUND" is_a: CHEBI:24962 ! ketoaldonic acid phosphate relationship: has_functional_parent CHEBI:16534 ! D-galactonic acid [Term] id: CHEBI:17861 name: 4-chlorobenzoate alt_id: CHEBI:11973 alt_id: CHEBI:20333 def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "4-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4ClO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRHGYUZYPHTUJZ-UCTCPSKUCO" RELATED InChIKey [ChEBI:] synonym: "p-chlorobenzoate" RELATED [ChEBI:] synonym: "pCl-benzoate anion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3904780 "Beilstein Registry Number" xref: ChEBI:c0103 "UM-BBD compID" xref: ChEBI:C02370 "KEGG COMPOUND" xref: Gmelin:326210 "Gmelin Registry Number" is_a: CHEBI:23133 ! chlorobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:30747 ! 4-chlorobenzoic acid [Term] id: CHEBI:17862 name: 3-dehydrosphinganine alt_id: CHEBI:11776 alt_id: CHEBI:11783 alt_id: CHEBI:1489 alt_id: CHEBI:19991 def: "A 2-amino-1-hydroxyoctadecan-3-one that has formula C18H37NO2." [] synonym: "(2S)-2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-D-sphinganine" RELATED [ChEBI:] synonym: "3-Dehydro-D-sphinganine" RELATED [KEGG COMPOUND:] synonym: "3-Dehydrosphinganine" EXACT [KEGG COMPOUND:] synonym: "3-ketosphinganine" RELATED [LIPID MAPS:] synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBUNOSOGGAARKZ-KRWDZBQOBE" RELATED InChIKey [ChEBI:] xref: Beilstein:6792651 "Beilstein Registry Number" xref: KEGG COMPOUND:C02934 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01020002 "LIPID MAPS instance" is_a: CHEBI:46966 ! 2-amino-1-hydroxyoctadecan-3-one relationship: has_functional_parent CHEBI:16566 ! sphinganine [Term] id: CHEBI:17863 name: cellobiono-1,5-lactone alt_id: CHEBI:13951 alt_id: CHEBI:23060 alt_id: CHEBI:3521 def: "An aldonolactone that has formula C12H20O11." [] synonym: "[H][C@@]1(O)C(=O)OC([H])(CO)[C@@]([H])(O[C@]2([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)[C@]2([H])O)C1([H])O" RELATED SMILES [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-D-glucono-1,5-lactone" RELATED [ChEBI:] synonym: "C12H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cellobiono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "Cellobiose-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3?,4?,5-,6?,7?,8?,9?,10-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSICMNGKCHFHGP-QYBAOIPEBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01093 "KEGG COMPOUND" is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:17864 name: taurolithocholic acid sulfate alt_id: CHEBI:15200 alt_id: CHEBI:1716 alt_id: CHEBI:26858 alt_id: CHEBI:542159 alt_id: CHEBI:9412 def: "A steroid sulfate that has formula C26H45NO8S2." [] synonym: "(3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate" RELATED [ChemIDplus:] synonym: "2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-Sulfatolithocholyltaurine" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H45NO8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1/f/h27,29,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNPMXROZIQAQD-MVMRMNIVDH" RELATED InChIKey [ChEBI:] synonym: "Slct-3-sulfate" RELATED [ChemIDplus:] synonym: "Taurolithocholate sulfate" RELATED [KEGG COMPOUND:] synonym: "Taurolithocholic acid 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "TLC-S" RELATED [ChemIDplus:] xref: Beilstein:9174999 "Beilstein Registry Number" xref: ChemIDplus:15324-65-9 "CAS Registry Number" xref: KEGG COMPOUND:15324-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C03642 "KEGG COMPOUND" xref: LIPID MAPS:LMST05020003 "LIPID MAPS instance" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:36259 ! taurolithocholic acid [Term] id: CHEBI:17865 name: 4-methyl-2-oxopentanoate alt_id: CHEBI:12020 alt_id: CHEBI:20438 def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O3." [] synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:] synonym: "4-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketoisocaproate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKAJNAXTPSGJCU-NXDDVFAVCH" RELATED InChIKey [ChEBI:] xref: Beilstein:3904096 "Beilstein Registry Number" xref: ChEBI:C00233 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:48430 ! 4-methyl-2-oxopentanoic acid [Term] id: CHEBI:17866 name: digallate alt_id: CHEBI:14142 alt_id: CHEBI:147567 alt_id: CHEBI:23722 def: "A trihydroxybenzoate that has formula C14H9O9." [] synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1/fC14H9O9/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COVFEVWNJUOYRL-OGIDJUQTCP" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C01572 "KEGG COMPOUND" is_a: CHEBI:36085 ! trihydroxybenzoate relationship: is_conjugate_base_of CHEBI:30814 ! digallic acid [Term] id: CHEBI:17867 name: UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose alt_id: CHEBI:13449 alt_id: CHEBI:22093 alt_id: CHEBI:9805 def: "A UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue." [] synonym: "C17H25N3O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1/f/h18-19,28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-VJKCHGLPDK" RELATED InChIKey [ChEBI:] synonym: "UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:11567642 "Beilstein Registry Number" xref: KEGG COMPOUND:C04613 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:22102 ! UDP-D-glucosamine [Term] id: CHEBI:17868 name: 1-palmitoylglycerone 3-phosphate alt_id: CHEBI:14733 alt_id: CHEBI:19079 alt_id: CHEBI:7900 def: "A 1-acylglycerone 3-phosphate that has formula C19H37O7P." [] synonym: "1-palmitoylglycerone 3-phosphate" EXACT [ChEBI:] synonym: "2-oxo-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H37O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl ester" RELATED [ChemIDplus:] synonym: "Hexadecanoyl dihydroxyacetone phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/f/h22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLWXSIMRTQAWHY-PDJAEHLQCT" RELATED InChIKey [ChEBI:] synonym: "Palmitoyl dihydroxyacetone phosphate" RELATED [ChemIDplus:] synonym: "Palmitoyl glycerone phosphate" RELATED [ChemIDplus:] synonym: "Palmitoylglycerone phosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:17378-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C01192 "KEGG COMPOUND" is_a: CHEBI:15835 ! 1-acylglycerone 3-phosphate relationship: has_functional_parent CHEBI:16016 ! glycerone [Term] id: CHEBI:17869 name: 6-hydroxyhexanoic acid alt_id: CHEBI:2191 def: "A six-carbon, straight-chain, saturated hydroxy fatty acid." [] synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:] synonym: "6-hydroxycaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "6-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxyhexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "epsilon-hydroxycaproic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IWHLYPDWHHPVAA-FZOZFQFYCY" RELATED InChIKey [ChEBI:] synonym: "OCCCCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1236785 "Beilstein Registry Number" xref: ChemIDplus:1191-25-9 "CAS Registry Number" xref: CiteXplore:6630146 "PubMed citation" xref: KEGG COMPOUND:C06103 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050015 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1191-25-9 "CAS Registry Number" is_a: CHEBI:10615 ! omega-hydroxy fatty acid is_a: CHEBI:35971 ! 6-hydroxy monocarboxylic acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:32383 ! 6-hydroxyhexanoate [Term] id: CHEBI:17871 name: 3-hydroxypropanal alt_id: CHEBI:11835 alt_id: CHEBI:1552 alt_id: CHEBI:20078 def: "A propanal that has formula C3H6O2." [] synonym: "3-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropanal" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)CCO" RELATED SMILES [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AKXKFZDCRYJKTF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2134-29-4 "CAS Registry Number" xref: KEGG COMPOUND:C00969 "KEGG COMPOUND" is_a: CHEBI:26282 ! propanals [Term] id: CHEBI:17872 name: 2-oxo-2H-pyran-4,6-dicarboxylic acid alt_id: CHEBI:11655 alt_id: CHEBI:1275 alt_id: CHEBI:19774 def: "A pyrandicarboxylic acid that has formula C7H4O6." [] synonym: "2-oxo-2H-pyran-4,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-2H-pyran-4,6-dicarboxylic acid" EXACT [UniProt:] synonym: "2-Pyrone-4,6-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRMXCPVFSJVVCA-FLKJISBTCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(oc(=O)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03671 "KEGG COMPOUND" is_a: CHEBI:36197 ! pyrandicarboxylic acid [Term] id: CHEBI:17874 name: dihydrozeatin alt_id: CHEBI:14165 alt_id: CHEBI:23794 alt_id: CHEBI:4596 def: "A 6-alkylaminopurine that has formula C10H15N5O." [] synonym: "2-methyl-4-(1H-purin-6-ylamino)butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol" RELATED [KEGG COMPOUND:] synonym: "2-methyl-4-(9H-purin-6-ylamino)butan-1-ol" RELATED [ChEBI:] synonym: "C10H15N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)CCNc1[nH]cnc2ncnc12" RELATED SMILES [ChEBI:] synonym: "Dihydrozeatin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/f/h11,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXFACTAYGKKOQB-YWZGMMCPCU" RELATED InChIKey [ChEBI:] synonym: "N(6)-(4-hydroxyisopentanyl)adenine" RELATED [IUBMB:] synonym: "N6-(4-Hydroxyisopentanyl)adenine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:23599-75-9 "CAS Registry Number" xref: KEGG COMPOUND:C02029 "KEGG COMPOUND" is_a: CHEBI:17524 ! 6-alkylaminopurine relationship: has_role CHEBI:23530 ! cytokinins [Term] id: CHEBI:17875 name: quercetin 3,3'-bissulfate alt_id: CHEBI:14993 alt_id: CHEBI:26474 alt_id: CHEBI:8698 def: "A quercetin bissulfate that has formula C15H10O13S2." [] synonym: "5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O13S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/f/h20,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVENNDDRCHLONB-ARKZRILECN" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:] synonym: "quercetin 3,3'-bis(hydrogen sulfate)" RELATED [ChEBI:] synonym: "Quercetin 3,3'-bissulfate" EXACT [KEGG COMPOUND:] synonym: "quercetin 3,3'-bissulfate" EXACT [UniProt:] xref: KEGG COMPOUND:C01155 "KEGG COMPOUND" is_a: CHEBI:26481 ! quercetin bissulfate [Term] id: CHEBI:17876 name: rifamycin B alt_id: CHEBI:15053 alt_id: CHEBI:26578 alt_id: CHEBI:8859 def: "A rifamycin that has formula C39H49NO14." [] synonym: "4-O-(Carboxymethyl)rifamycin" RELATED [ChemIDplus:] synonym: "[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yloxy]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate" RELATED [ChemIDplus:] synonym: "C39H49NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC(O)=O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1/f/h40,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQTCRTQCPJICLD-FZJGRRGMDS" RELATED InChIKey [ChEBI:] synonym: "Rifamycin B" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:13929-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C01848 "KEGG COMPOUND" xref: LIPID MAPS:LMPK05000003 "LIPID MAPS instance" is_a: CHEBI:26580 ! rifamycin [Term] id: CHEBI:17877 name: FADH2 alt_id: CHEBI:13316 alt_id: CHEBI:21126 alt_id: CHEBI:42427 alt_id: CHEBI:4957 def: "A flavin adenine dinucleotide that has formula C27H35N9O15P2." [] synonym: "1,5-dihydro-FAD" RELATED [ChemIDplus:] synonym: "adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H35N9O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C" RELATED SMILES [ChEBI:] synonym: "DIHYDROFLAVINE-ADENINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "FADH2" EXACT [KEGG COMPOUND:] synonym: "flavin adenine dinucleotide (reduced)" RELATED [ChEBI:] synonym: "InChI=1/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1/f/h33-34,44,46H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZRHBJKEMOYQH-ATEYKXPMDK" RELATED InChIKey [ChEBI:] xref: Beilstein:1208989 "Beilstein Registry Number" xref: ChemIDplus:1910-41-4 "CAS Registry Number" xref: KEGG COMPOUND:C01352 "KEGG COMPOUND" xref: PDBeChem:FDA "PDBeChem" is_a: CHEBI:24040 ! flavin adenine dinucleotide [Term] id: CHEBI:17878 name: 2-hydroxycyclohexan-1-one alt_id: CHEBI:1152 alt_id: CHEBI:11595 alt_id: CHEBI:19634 def: "A hydroxycyclohexanone that has formula C6H10O2." [] synonym: "2-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxycyclohexan-1-one" EXACT [KEGG COMPOUND:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODZTXUXIYGJLMC-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "OC1CCCCC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:533-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C01147 "KEGG COMPOUND" is_a: CHEBI:24693 ! hydroxycyclohexanone [Term] id: CHEBI:17879 name: 4-hydroxybenzoate alt_id: CHEBI:12003 alt_id: CHEBI:20397 def: "The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1." [] synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJKROLUGYXJWQN-FKCFVIOXCY" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "p-hydroxybenzoate" RELATED [ChemIDplus:] xref: Beilstein:3589159 "Beilstein Registry Number" xref: ChEBI:C00156 "KEGG COMPOUND" xref: ChEBI:c0104 "UM-BBD compID" xref: ChemIDplus:456-23-5 "CAS Registry Number" xref: Gmelin:326508 "Gmelin Registry Number" is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:30763 ! 4-hydroxybenzoic acid [Term] id: CHEBI:17881 name: 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one alt_id: CHEBI:12106 alt_id: CHEBI:2028 alt_id: CHEBI:20542 def: "A pyridazinone that has formula C10H8ClN3O5." [] synonym: "5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [KEGG COMPOUND:] synonym: "5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [ChEBI:] synonym: "6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8ClN3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=RXGRVLKXOCEHND-KTVMFSCTDT" RELATED InChIKey [ChEBI:] synonym: "Nc1cnn(C(=O)C(\\O)=C\\C=C\\C(O)=O)c(=O)c1Cl" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05155 "KEGG COMPOUND" is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:38407 ! muconic acid [Term] id: CHEBI:17882 name: UDP-N-acetylmuramic acid alt_id: CHEBI:13458 alt_id: CHEBI:13477 alt_id: CHEBI:22120 alt_id: CHEBI:9827 def: "A UDP-amino sugar that has formula C20H31N3O19P2." [] synonym: "C20H31N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1/f/h21-22,30,33,35H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQBRVZNDBBMBLJ-QJMZKOQJDH" RELATED InChIKey [ChEBI:] synonym: "UDP-MurNAc" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramic acid" EXACT [KEGG COMPOUND:] synonym: "uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01050 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar [Term] id: CHEBI:17883 name: hydrogen chloride alt_id: CHEBI:13364 alt_id: CHEBI:24635 alt_id: CHEBI:5590 def: "A diatomic molecule containing covalently bonded hydrogen and chlorine atoms." [] synonym: "[HCl]" RELATED [IUPAC:] synonym: "chlorane" EXACT IUPAC_NAME [IUPAC:] synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorure d'hydrogene" RELATED [ChEBI:] synonym: "Chlorwasserstoff" RELATED [ChEBI:] synonym: "Cl[H]" RELATED SMILES [ChEBI:] synonym: "ClH" RELATED FORMULA [ChEBI:] synonym: "cloruro de hidrogeno" RELATED [ChEBI:] synonym: "HCl" RELATED [UniProt:] synonym: "HCl" RELATED [KEGG COMPOUND:] synonym: "HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydrochloric acid" RELATED [ChemIDplus:] synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogenchlorid" RELATED [ChEBI:] synonym: "InChI=1/ClH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXZGXHMUGYJMC-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Wasserstoffchlorid" RELATED [ChEBI:] xref: ChemIDplus:7647-01-0 "CAS Registry Number" xref: Gmelin:322 "Gmelin Registry Number" xref: KEGG COMPOUND:C01327 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7647-01-0 "CAS Registry Number" is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:37140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:17996 ! chloride relationship: is_conjugate_base_of CHEBI:50315 ! chloronium [Term] id: CHEBI:17884 name: N(2)-phenylacetyl-L-glutamine alt_id: CHEBI:10317 alt_id: CHEBI:12294 alt_id: CHEBI:22439 def: "A N(2)-phenylacetylglutamine that has formula C13H16N2O4." [] synonym: "alpha-N-Phenylacetyl-L-glutamine" RELATED [KEGG COMPOUND:] synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1/f/h15,18H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLIEFSWGNOPJJ-DKMXUFRODK" RELATED InChIKey [ChEBI:] synonym: "N(2)-(phenylacetyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "phenylacetyl-L-glutamine" RELATED [ChemIDplus:] synonym: "phenylacetylglutamine" RELATED [ChemIDplus:] xref: ChemIDplus:2593680 "Beilstein Registry Number" xref: ChemIDplus:28047-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C04148 "KEGG COMPOUND" is_a: CHEBI:8087 ! N(2)-phenylacetylglutamine [Term] id: CHEBI:17885 name: CDP-glycerol alt_id: CHEBI:13265 alt_id: CHEBI:13271 alt_id: CHEBI:20871 alt_id: CHEBI:29068 alt_id: CHEBI:3272 def: "A nucleotide-alditol that has formula C12H21N3O13P2." [] synonym: "C12H21N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CDP-glycerol" EXACT [KEGG COMPOUND:] synonym: "cytidine 5'-[3-(2,3-dihydroxypropyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1/f/h21,23H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPOUCCVONEPRK-JSZXJOFTDJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00513 "KEGG COMPOUND" is_a: CHEBI:35240 ! nucleotide-alditol [Term] id: CHEBI:17886 name: D-tagaturonate alt_id: CHEBI:13026 alt_id: CHEBI:21098 alt_id: CHEBI:4252 alt_id: CHEBI:58493 alt_id: CHEBI:59451 def: "Conjugate base of D-tagaturonic acid." [] synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-arabino-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagaturonate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-VIPADJLEDD" RELATED InChIKey [ChEBI:] xref: Beilstein:3907133 "Beilstein Registry Number" xref: KEGG COMPOUND:C00558 "KEGG COMPOUND" is_a: CHEBI:33900 ! tagaturonate relationship: is_conjugate_base_of CHEBI:21099 ! D-tagaturonic acid [Term] id: CHEBI:17888 name: 6-phospho-beta-D-glucosyl-(1->4)-D-glucose alt_id: CHEBI:12230 alt_id: CHEBI:20755 def: "A disaccharide phosphate that has formula C12H23O14P." [] synonym: "4-O-(6-O-phosphono-beta-D-glucopyranosyl)-D-glucopyranose" RELATED [IUPAC:] synonym: "6'-O-phosphonocellobiose" RELATED [ChEBI:] synonym: "6'-phosphocellobiose" RELATED [ChEBI:] synonym: "6-O-phosphono-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-phospho-beta-D-glucoside-(1,4)-D-glucose" RELATED [ChEBI:] synonym: "6-phospho-beta-D-glucosyl-(1,4)-D-glucose" RELATED [ChEBI:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "cellobiose monophosphate" RELATED [ChEBI:] synonym: "InChI=1/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-BSFMFNSADK" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:10613051 "Beilstein Registry Number" is_a: CHEBI:23843 ! disaccharide phosphate relationship: has_functional_parent CHEBI:17057 ! cellobiose [Term] id: CHEBI:17889 name: isopyridoxal alt_id: CHEBI:14477 alt_id: CHEBI:24919 alt_id: CHEBI:6050 def: "A pyridinecarbaldehyde that has formula C8H9NO3." [] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GNKXHPULSPWUAK-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Isopyridoxal" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06051 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38187 ! pyridinecarbaldehyde is_a: CHEBI:38196 ! hydroxymethylpyridine [Term] id: CHEBI:17890 name: tryptophol alt_id: CHEBI:14451 alt_id: CHEBI:24811 alt_id: CHEBI:5910 def: "An indolyl alcohol that has formula C10H11NO." [] synonym: "1H-indole-3-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "1H-indolyl-3-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-(1H-indol-3-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(indol-3-yl)ethanol" RELATED [ChEBI:] synonym: "3-(2-hydroxyethyl)indole" RELATED [ChemIDplus:] synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBBOMCVGYCRMEA-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Indole-3-ethanol" RELATED [KEGG COMPOUND:] synonym: "OCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "Tryptophol" EXACT [KEGG COMPOUND:] xref: Beilstein:125553 "Beilstein Registry Number" xref: ChemIDplus:526-55-6 "CAS Registry Number" xref: Gmelin:142970 "Gmelin Registry Number" xref: KEGG COMPOUND:526-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C00955 "KEGG COMPOUND" xref: NIST Chemistry WebBook:526-55-6 "CAS Registry Number" is_a: CHEBI:38467 ! indolyl alcohol [Term] id: CHEBI:17891 name: donor alt_id: CHEBI:14202 alt_id: CHEBI:4697 def: "A molecular entity that can transfer (" [] synonym: "Donator" RELATED [ChEBI:] synonym: "donneur" RELATED [ChEBI:] synonym: "Donor" EXACT [KEGG COMPOUND:] synonym: "donor" EXACT [UniProt:] xref: KEGG COMPOUND:C01351 "KEGG COMPOUND" is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:17892 name: L-rhamnulose 1-phosphate alt_id: CHEBI:13162 alt_id: CHEBI:21381 alt_id: CHEBI:6294 def: "A deoxyketohexose phosphate that has formula C6H13O8P." [] synonym: "6-deoxy-1-O-phosphono-L-sorbose" RELATED [IUPAC:] synonym: "6-deoxy-L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6+/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNYGWWDTPGSEPD-PFMJRTLQDG" RELATED InChIKey [ChEBI:] synonym: "L-Rhamnulose 1-phosphate" EXACT [KEGG COMPOUND:] xref: Beilstein:6143004 "Beilstein Registry Number" xref: KEGG COMPOUND:C01131 "KEGG COMPOUND" is_a: CHEBI:24964 ! deoxyketohexose phosphate relationship: has_functional_parent CHEBI:17897 ! L-rhamnulose [Term] id: CHEBI:17893 name: (2R)-2-hydroxy monocarboxylic acid alt_id: CHEBI:10973 alt_id: CHEBI:18649 alt_id: CHEBI:309 def: "A 2-hydroxy monocarboxylic acid having (2R)-configuration." [] synonym: "(2R)-2-hydroxy monocarboxylic acids" RELATED [ChEBI:] synonym: "(2R)-Hydroxy-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-hydroxyacid" RELATED [UniProt:] synonym: "(R)-2-Hydroxyacid" RELATED [KEGG COMPOUND:] synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02489 "KEGG COMPOUND" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid [Term] id: CHEBI:17895 name: L-tyrosine alt_id: CHEBI:13181 alt_id: CHEBI:184482 alt_id: CHEBI:21411 alt_id: CHEBI:46070 alt_id: CHEBI:46161 alt_id: CHEBI:6313 def: "A tyrosine that has formula C9H11NO3." [] synonym: "(-)-alpha-amino-p-hydroxyhydrocinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "(S)-alpha-amino-4-hydroxybenzenepropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-L-phenylalanine" RELATED [NIST Chemistry WebBook:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-QAXLLPJCDY" RELATED InChIKey [ChEBI:] synonym: "L-Tyrosin" RELATED [ChEBI:] synonym: "L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Tyrosine" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Tyr" RELATED [ChEBI:] synonym: "TYROSINE" RELATED [PDBeChem:] synonym: "Y" RELATED [ChEBI:] xref: Beilstein:392441 "Beilstein Registry Number" xref: ChEBI:c0234 "UM-BBD compID" xref: ChemIDplus:60-18-4 "CAS Registry Number" xref: Gmelin:50929 "Gmelin Registry Number" xref: KEGG COMPOUND:60-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C00082 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-18-4 "CAS Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:18186 ! tyrosine relationship: is_conjugate_acid_of CHEBI:32760 ! L-tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32762 ! L-tyrosinium relationship: is_enantiomer_of CHEBI:28479 ! D-tyrosine [Term] id: CHEBI:17897 name: L-rhamnulose alt_id: CHEBI:13161 alt_id: CHEBI:21380 alt_id: CHEBI:6293 def: "A deoxyketohexose that has formula C6H12O5." [] synonym: "6-deoxy-L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-xylo-hex-2-ulose" RELATED [IUPAC:] synonym: "[H][C@@](C)(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZNPNKJXABGCRC-OTWZMJIIBL" RELATED InChIKey [ChEBI:] synonym: "L-rhamnulose" EXACT [ChEBI:] synonym: "L-Rhamnulose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00861 "KEGG COMPOUND" is_a: CHEBI:24965 ! deoxyketohexose [Term] id: CHEBI:17898 name: all-trans-retinal alt_id: CHEBI:12776 alt_id: CHEBI:22348 alt_id: CHEBI:227941 alt_id: CHEBI:8814 def: "A retinal that has formula C20H28O." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "all-trans-Retinal" EXACT [KEGG COMPOUND:] synonym: "all-trans-retinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "all-trans-Retinene" RELATED [KEGG COMPOUND:] synonym: "all-trans-Vitamin A aldehyde" RELATED [KEGG COMPOUND:] synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYCYZXNIZJOKI-OVSJKPMPBO" RELATED InChIKey [ChEBI:] synonym: "Retinal" RELATED [KEGG COMPOUND:] synonym: "retinaldehyde" RELATED [ChemIDplus:] synonym: "Retinene" RELATED [KEGG COMPOUND:] synonym: "Vitamin A aldehyde" RELATED [KEGG COMPOUND:] xref: ChemIDplus:116-31-4 "CAS Registry Number" xref: CiteXplore:15686550 "PubMed citation" xref: KEGG COMPOUND:116-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C00376 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01090002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:116-31-4 "CAS Registry Number" is_a: CHEBI:15035 ! retinal [Term] id: CHEBI:17899 name: 7alpha-hydroxycholest-4-en-3-one alt_id: CHEBI:12262 alt_id: CHEBI:20800 alt_id: CHEBI:2292 def: "A cholestanoid that has formula C27H44O2." [] synonym: "7alpha-Hydroxy-4-cholesten-3-one" RELATED [ChemIDplus:] synonym: "7alpha-hydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-Hydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholest-4-en-7alpha-ol-3-one" RELATED [ChemIDplus:] synonym: "InChI=1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOIZWEJGGCZDOL-RQDYSCIWBX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3862-25-7 "CAS Registry Number" xref: KEGG COMPOUND:C05455 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030123 "LIPID MAPS instance" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:17901 name: 6-O-acetyl-D-glucose alt_id: CHEBI:12204 alt_id: CHEBI:20693 alt_id: CHEBI:2166 def: "A 6-O-acyl-D-glucose that has formula C8H14O7." [] synonym: "6-Acetyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "6-acetyl-D-glucose" RELATED [ChEBI:] synonym: "6-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8u/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILLOJQCWUBEHBA-QFIRDOSVBK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02655 "KEGG COMPOUND" is_a: CHEBI:59475 ! 6-O-acyl-D-glucose relationship: has_functional_parent CHEBI:17634 ! D-glucose relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose [Term] id: CHEBI:17902 name: N-carbamoylputrescine alt_id: CHEBI:12497 alt_id: CHEBI:12594 alt_id: CHEBI:21691 alt_id: CHEBI:7258 def: "A N-substituted putrescine that has formula C5H13N3O." [] synonym: "1-(4-aminobutyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/f/h8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YANFYYGANIYHGI-XLKFYZMLCW" RELATED InChIKey [ChEBI:] synonym: "N-Carbamoylputrescine" EXACT [KEGG COMPOUND:] synonym: "N-carbamoylputrescine" EXACT [ChEBI:] synonym: "NCCCCNC(N)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:6851-51-0 "CAS Registry Number" xref: KEGG COMPOUND:C00436 "KEGG COMPOUND" is_a: CHEBI:26406 ! N-substituted putrescine [Term] id: CHEBI:17903 name: 4-(dimethylamino)azobenzene alt_id: CHEBI:11939 alt_id: CHEBI:11940 alt_id: CHEBI:1771 alt_id: CHEBI:20296 def: "An azobenzene that has formula C14H15N3." [] synonym: "4-(Dimethylamino)azobenzene" EXACT [KEGG COMPOUND:] synonym: "4-(Dimethylamino)phenylazobenzene" RELATED [KEGG COMPOUND:] synonym: "4-(N,N-Dimethylamino)azobenzene" RELATED [ChemIDplus:] synonym: "4-(Phenylazo)-N,N-dimethylaniline" RELATED [ChemIDplus:] synonym: "C14H15N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ccc(cc1)N=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Dimethyl yellow" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCYPECIVGRXBMO-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Methyl yellow" RELATED [KEGG COMPOUND:] synonym: "N,N-dimethyl-4-(phenylazo)aniline" RELATED [ChEBI:] synonym: "N,N-dimethyl-4-(phenylazo)benzenamine" RELATED [ChEBI:] synonym: "N,N-Dimethyl-4-(phenylazo)benzenamine" RELATED [KEGG COMPOUND:] synonym: "N,N-dimethyl-4-(phenyldiazenyl)aniline" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:60-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C03764 "KEGG COMPOUND" is_a: CHEBI:22682 ! azobenzenes [Term] id: CHEBI:17905 name: coenzyme M alt_id: CHEBI:11608 alt_id: CHEBI:1185 alt_id: CHEBI:13366 alt_id: CHEBI:14011 alt_id: CHEBI:19673 alt_id: CHEBI:41549 def: "An organosulfonic acid that has formula C2H6O3S2." [] synonym: "1-THIOETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "2-Mercaptoethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "2-mercaptoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-mercaptoethanesulphonic acid" RELATED [ChemIDplus:] synonym: "2-mercaptoethylsulfonate" RELATED [IUBMB:] synonym: "2-sulfanylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfanylethylsulfonate" RELATED [IUBMB:] synonym: "beta-mercaptoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "C2H6O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "coenzima M" RELATED [ChEBI:] synonym: "Coenzym M" RELATED [ChEBI:] synonym: "Coenzyme M" EXACT [KEGG COMPOUND:] synonym: "CoM" RELATED [KEGG COMPOUND:] synonym: "CoM" RELATED [UniProt:] synonym: "HS-CoM" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNEWHQLOPFWXOF-TULZNQERCW" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)CCS" RELATED SMILES [ChEBI:] synonym: "reduced coenzyme M" RELATED [ChEBI:] synonym: "reduced CoM" RELATED [ChEBI:] xref: Beilstein:1098878 "Beilstein Registry Number" xref: ChemIDplus:3375-50-6 "CAS Registry Number" xref: COMe:MOL000060 "COMe" xref: Gmelin:240303 "Gmelin Registry Number" xref: KEGG COMPOUND:3375-50-6 "CAS Registry Number" xref: KEGG COMPOUND:C03576 "KEGG COMPOUND" xref: PDBeChem:COM "PDBeChem" is_a: CHEBI:33551 ! organosulfonic acid relationship: has_role CHEBI:23354 ! coenzyme [Term] id: CHEBI:17906 name: aminoacetone alt_id: CHEBI:13767 alt_id: CHEBI:19025 alt_id: CHEBI:2648 alt_id: CHEBI:42749 alt_id: CHEBI:42849 def: "A propanone that has formula C3H7NO." [] synonym: "1-Amino-2-propanone" RELATED [KEGG COMPOUND:] synonym: "1-AMINO-PROPAN-2-ONE" RELATED [PDBeChem:] synonym: "1-aminopropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminoacetone" EXACT [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BCDGQXUMWHRQCB-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:298-08-8 "CAS Registry Number" xref: KEGG COMPOUND:298-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C01888 "KEGG COMPOUND" xref: PDBeChem:GLM "PDBeChem" is_a: CHEBI:26292 ! propanone [Term] id: CHEBI:17907 name: styrene oxide alt_id: CHEBI:15124 alt_id: CHEBI:26798 alt_id: CHEBI:9298 def: "An epoxide that has formula C8H8O." [] synonym: "(epoxyethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-epoxy-1-phenylethane" RELATED [ChemIDplus:] synonym: "1,2-epoxyethylbenzene" RELATED [ChemIDplus:] synonym: "1-phenyl-1,2-epoxyethane" RELATED [ChemIDplus:] synonym: "1-phenyloxirane" RELATED [ChemIDplus:] synonym: "2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-epoxystyrene" RELATED [NIST Chemistry WebBook:] synonym: "C1OC1c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "epoxyethylbenzene" RELATED [ChemIDplus:] synonym: "epoxystyrene" RELATED [ChemIDplus:] synonym: "InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMVMTVKBNGEAK-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "phenethylene oxide" RELATED [ChemIDplus:] synonym: "phenyl oxirane" RELATED [ChemIDplus:] synonym: "phenylethylene oxide" RELATED [ChemIDplus:] synonym: "phenyloxirane" RELATED [ChemIDplus:] synonym: "styrene 7,8-oxide" RELATED [NIST Chemistry WebBook:] synonym: "styrene epoxide" RELATED [ChemIDplus:] synonym: "Styrene oxide" EXACT [KEGG COMPOUND:] synonym: "styrene-7,8-oxide" RELATED [ChemIDplus:] synonym: "styryl oxide" RELATED [ChemIDplus:] xref: Beilstein:108582 "Beilstein Registry Number" xref: ChemIDplus:96-09-3 "CAS Registry Number" xref: Gmelin:50213 "Gmelin Registry Number" xref: KEGG COMPOUND:96-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C02083 "KEGG COMPOUND" xref: NIST Chemistry WebBook:96-09-3 "CAS Registry Number" xref: UM-BBD:c0037 "UM-BBD compID" is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:27452 ! styrene [Term] id: CHEBI:17908 name: oxidized ferredoxin alt_id: CHEBI:14717 alt_id: CHEBI:7836 synonym: "oxidised ferredoxin" RELATED [ChEBI:] synonym: "Oxidized ferredoxin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00139 "KEGG COMPOUND" is_a: CHEBI:5017 ! ferredoxin [Term] id: CHEBI:17909 name: polysulfur alt_id: CHEBI:15141 alt_id: CHEBI:9350 synonym: "polysulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED [KEGG COMPOUND:] synonym: "S" RELATED FORMULA [KEGG COMPOUND:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "Sn" RELATED [IUPAC:] synonym: "Sulfur" RELATED [KEGG COMPOUND:] synonym: "sulfur, homopolymer" RELATED [ChemIDplus:] synonym: "Sulfur, precipitated" RELATED [KEGG COMPOUND:] synonym: "sulphur" RELATED [ChEBI:] xref: ChemIDplus:7704-34-9 "CAS Registry Number" xref: ChemIDplus:9035-99-8 "CAS Registry Number" xref: KEGG COMPOUND:7704-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C00087 "KEGG COMPOUND" is_a: CHEBI:33403 ! elemental sulfur [Term] id: CHEBI:17911 name: (N-acetyl-D-glucosaminyl)phospho-D-mannose alt_id: CHEBI:14543 alt_id: CHEBI:21533 alt_id: CHEBI:6609 is_a: CHEBI:21060 ! mannose phosphate is_a: CHEBI:21635 ! N-acyl-D-glucosamine 1-phosphate [Term] id: CHEBI:17913 name: streptidine 6-phosphate alt_id: CHEBI:15118 alt_id: CHEBI:26782 alt_id: CHEBI:9281 alt_id: CHEBI:9282 synonym: "InChI=1/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1/f/h9,11,13-14,18-19H,10,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UUUGVWGQJIFFRM-SNPBSUOIDG" RELATED InChIKey [ChEBI:] synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:26613 ! scyllo-inositol phosphate relationship: has_functional_parent CHEBI:27405 ! streptidine [Term] id: CHEBI:17915 name: hexano-6-lactone alt_id: CHEBI:12214 alt_id: CHEBI:20720 alt_id: CHEBI:2186 alt_id: CHEBI:422423 def: "An epsilon-lactone that has formula C6H10O2." [] synonym: "1,6-hexanolide" RELATED [ChemIDplus:] synonym: "1-Oxa-2-oxocycloheptane" RELATED [KEGG COMPOUND:] synonym: "2-oxacycloheptanone" RELATED [NIST Chemistry WebBook:] synonym: "2-Oxepanone" RELATED [KEGG COMPOUND:] synonym: "2-oxohexamethylene oxide" RELATED [ChemIDplus:] synonym: "6-hexanolactone" RELATED [NIST Chemistry WebBook:] synonym: "6-Hexanolide" RELATED [KEGG COMPOUND:] synonym: "6-hydroxyhexanoic acid lactone" RELATED [ChemIDplus:] synonym: "6-hydroxyhexanoic acid, epsilon-lactone" RELATED [NIST Chemistry WebBook:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "caprolactone" RELATED [ChemIDplus:] synonym: "epsilon-Caprolactone" RELATED [KEGG COMPOUND:] synonym: "epsilon-caprolactone monomer" RELATED [NIST Chemistry WebBook:] synonym: "hexan-6-olide" RELATED [ChemIDplus:] synonym: "hexano-6-lactone" EXACT [IUBMB:] synonym: "hexano-6-lactone" EXACT [KEGG COMPOUND:] synonym: "hexanoic acid, epsilon-lactone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PAPBSGBWRJIAAV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCCCO1" RELATED SMILES [ChEBI:] synonym: "oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:106919 "Beilstein Registry Number" xref: ChemIDplus:502-44-3 "CAS Registry Number" xref: Gmelin:675457 "Gmelin Registry Number" xref: KEGG COMPOUND:502-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C01880 "KEGG COMPOUND" xref: NIST Chemistry WebBook:502-44-3 "CAS Registry Number" xref: UM-BBD:c0059 "UM-BBD compID" is_a: CHEBI:50239 ! epsilon-lactone [Term] id: CHEBI:17917 name: L-allysine alt_id: CHEBI:13052 alt_id: CHEBI:21222 alt_id: CHEBI:42174 alt_id: CHEBI:6162 def: "An allysine that has formula C6H11NO3." [] synonym: "(2S)-2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINO-6-OXO-HEXANOIC ACID" RELATED [PDBeChem:] synonym: "6-oxo-L-norleucine" RELATED [ChEBI:] synonym: "[H]C(=O)CCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GFXYTQPNNXGICT-RJFJIGAVDL" RELATED InChIKey [ChEBI:] synonym: "L-2-Aminoadipate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "L-6-oxonorleucine" RELATED [ChEBI:] synonym: "L-allysine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04076 "KEGG COMPOUND" xref: PDBeChem:DO2 "PDBeChem" is_a: CHEBI:17027 ! allysine is_a: CHEBI:22490 ! aminoadipate semialdehyde is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:17919 name: 3-mercapto-2-mercaptomethylpropanoic acid alt_id: CHEBI:11846 alt_id: CHEBI:1571 alt_id: CHEBI:20101 synonym: "3-Mercapto-2-mercaptomethylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-mercapto-2-mercaptomethylpropanoic acid" EXACT [UniProt:] synonym: "3-sulfanyl-2-(sulfanylmethyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHAHEQEKNJCSD-JSWHHWTPCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(CS)CS" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04371 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:17920 name: 3-methyleneoxindole alt_id: CHEBI:11859 alt_id: CHEBI:1601 alt_id: CHEBI:20131 def: "An oxindole that has formula C9H7NO." [] synonym: "3-methylene-1,3-dihydro-2H-indol-2-one" RELATED [IUBMB:] synonym: "3-Methyleneoxindole" EXACT [KEGG COMPOUND:] synonym: "3-methylidene-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGXUUWYVUGBMFT-KZFATGLACM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02796 "KEGG COMPOUND" is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:17922 name: fluoren-9-one alt_id: CHEBI:14270 alt_id: CHEBI:24056 alt_id: CHEBI:5111 def: "A member of the fluoren-9-ones that has formula C13H8O." [] synonym: "9-Fluorenone" RELATED [KEGG COMPOUND:] synonym: "9-fluorenone" RELATED [ChEBI:] synonym: "9H-fluoren-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fluoren-9-one" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLQWCDOCJODRMT-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "O=C1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] xref: ChEBI:c0390 "UM-BBD compID" xref: KEGG COMPOUND:486-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C06712 "KEGG COMPOUND" is_a: CHEBI:24057 ! fluoren-9-ones [Term] id: CHEBI:17924 name: D-glucitol alt_id: CHEBI:12954 alt_id: CHEBI:13020 alt_id: CHEBI:21091 alt_id: CHEBI:4246 alt_id: CHEBI:45559 alt_id: CHEBI:613323 def: "The D-enantiomer of glucitol." [] synonym: "(-)-sorbitol" RELATED [ChemIDplus:] synonym: "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(-)-sorbitol" RELATED [ChemIDplus:] synonym: "D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucitol" EXACT [KEGG COMPOUND:] synonym: "D-Sorbit" RELATED [NIST Chemistry WebBook:] synonym: "D-Sorbitol" RELATED [KEGG COMPOUND:] synonym: "D-SORBITOL" RELATED [PDBeChem:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-JGWLITMVBN" RELATED InChIKey [ChEBI:] synonym: "L-Gulitol" RELATED [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721899 "Beilstein Registry Number" xref: Beilstein:4656395 "Beilstein Registry Number" xref: ChemIDplus:50-70-4 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:83162 "Gmelin Registry Number" xref: KEGG COMPOUND:50-70-4 "CAS Registry Number" xref: KEGG COMPOUND:C00794 "KEGG COMPOUND" xref: KEGG DRUG:D00096 "KEGG DRUG" xref: NIST Chemistry WebBook:50-70-4 "CAS Registry Number" xref: PDBeChem:SOR "PDBeChem" is_a: CHEBI:30911 ! glucitol relationship: has_role CHEBI:50503 ! laxative relationship: has_role CHEBI:50505 ! sweetening agent relationship: is_enantiomer_of CHEBI:28789 ! L-glucitol [Term] id: CHEBI:17925 name: alpha-D-glucose alt_id: CHEBI:10242 alt_id: CHEBI:12318 alt_id: CHEBI:22386 alt_id: CHEBI:320178 alt_id: CHEBI:40557 alt_id: CHEBI:42802 def: "A D-glucopyranose that has formula C6H12O6." [] synonym: "alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose" EXACT [KEGG COMPOUND:] synonym: "ALPHA-D-GLUCOSE" EXACT [PDBeChem:] synonym: "alpha-dextrose" RELATED [ChemIDplus:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-DVKNGEFBBQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1281608 "Beilstein Registry Number" xref: Beilstein:5730158 "Beilstein Registry Number" xref: ChemIDplus:492-62-6 "CAS Registry Number" xref: Gmelin:329225 "Gmelin Registry Number" xref: KEGG COMPOUND:C00267 "KEGG COMPOUND" xref: NIST Chemistry WebBook:492-62-6 "CAS Registry Number" xref: PDBeChem:AGC "PDBeChem" xref: PDBeChem:GLC "PDBeChem" is_a: CHEBI:4167 ! D-glucopyranose relationship: is_enantiomer_of CHEBI:37630 ! alpha-L-glucose [Term] id: CHEBI:17926 name: hydrogenobyrinic acid alt_id: CHEBI:14415 alt_id: CHEBI:24641 alt_id: CHEBI:24643 alt_id: CHEBI:5788 def: "A precorrin that has formula C45H60N4O14." [] synonym: "[H][C@]12N=C(\\C(C)=C3/N=C(/C=C4\\N=C(\\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H60N4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydrogenobyrinate" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinic acid" EXACT [KEGG COMPOUND:] synonym: "Hydrogenobyrinsaeure" RELATED [ChEBI:] synonym: "InChI=1/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1/f/h50,52,54,56,58,60,62H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMATQFDUQLSCD-HRDOFADPDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:4227766 "Beilstein Registry Number" xref: ChemIDplus:23599-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C06399 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin [Term] id: CHEBI:17927 name: N(1)-acetylspermidine alt_id: CHEBI:12625 alt_id: CHEBI:21798 alt_id: CHEBI:392147 alt_id: CHEBI:7356 def: "An acetylspermidine that has formula C9H21N3O." [] synonym: "1-N-acetylspermidine" RELATED [ChemIDplus:] synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCNCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MQTAVJHICJWXBR-XWKXFZRBCX" RELATED InChIKey [ChEBI:] synonym: "N-{3-[(4-aminobutyl)amino]propyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-Acetylspermidine" RELATED [KEGG COMPOUND:] xref: Beilstein:4176501 "Beilstein Registry Number" xref: ChemIDplus:14278-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C00612 "KEGG COMPOUND" is_a: CHEBI:22204 ! acetylspermidine [Term] id: CHEBI:17928 name: 1-amino-1-deoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:11250 alt_id: CHEBI:19022 alt_id: CHEBI:607 def: "A scyllo-inositol phosphate that has formula C6H14NO8P." [] synonym: "1-amino-1-deoxy-scyllo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-amino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:] synonym: "1-Amino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYESCHMRXGYEFV-SWNDEVPYDD" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01283 "KEGG COMPOUND" is_a: CHEBI:26613 ! scyllo-inositol phosphate [Term] id: CHEBI:17929 name: N(omega),N(omega)-dimethyl-L-arginine alt_id: CHEBI:12680 alt_id: CHEBI:21908 alt_id: CHEBI:25683 alt_id: CHEBI:41833 alt_id: CHEBI:546789 alt_id: CHEBI:7432 def: "A methyl-L-arginine that has formula C8H18N4O2." [] synonym: "(2S)-2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-{[(dimethylamino)(imino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "asymmetric dimethylarginine" RELATED [ChEBI:] synonym: "C8H18N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=N)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "guanidino-N,N-dimethylarginine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1/f/h10-11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDGMGEXADBMOMJ-GNCCJFBBDQ" RELATED InChIKey [ChEBI:] synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(G),N(G)-dimethylarginine" RELATED [ChemIDplus:] synonym: "N(G)-dimethylarginine" RELATED [ChemIDplus:] synonym: "N(G1),N(G1)-dimethylarginine" RELATED [ChemIDplus:] synonym: "N,N-dimethylarginine" RELATED [ChemIDplus:] synonym: "NG,NG-Dimethyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "NG,NG-DIMETHYL-L-ARGININE" RELATED [PDBeChem:] xref: Beilstein:2261521 "Beilstein Registry Number" xref: ChemIDplus:30315-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C03626 "KEGG COMPOUND" xref: PDBeChem:DA2 "PDBeChem" is_a: CHEBI:25265 ! methyl-L-arginine [Term] id: CHEBI:179297 name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide alt_id: CHEBI:43556 is_a: CHEBI:48881 ! thiazolidinecarboxamide [Term] id: CHEBI:17931 name: N-hydroxy-2-acetamidofluorene alt_id: CHEBI:12511 alt_id: CHEBI:12599 alt_id: CHEBI:149238 alt_id: CHEBI:21734 alt_id: CHEBI:7294 def: "A 2-acetamidofluorene that has formula C15H13NO2." [] synonym: "2-(N-Acetylhydroxylamino)fluorene" RELATED [ChemIDplus:] synonym: "2-(N-Hydroxyacetamido)fluorene" RELATED [ChemIDplus:] synonym: "C15H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "Fluorenyl-2-acethydroxamic acid" RELATED [ChemIDplus:] synonym: "Hydroxyacetylaminofluorene" RELATED [ChemIDplus:] synonym: "InChI=1/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOKUIEGXJHVFDV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N-(9H-fluoren-2-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Fluoren-2-ylacetohydroxamic acid" RELATED [ChemIDplus:] synonym: "N-hydroxy-2-acetamidofluorene" EXACT [ChEBI:] synonym: "N-Hydroxy-2-acetamidofluorene" EXACT [KEGG COMPOUND:] synonym: "N-Hydroxy-N-acetyl-2-aminofluorene" RELATED [ChemIDplus:] xref: KEGG COMPOUND:C03954 "KEGG COMPOUND" xref: NIST Chemistry WebBook:53-95-2 "CAS Registry Number" is_a: CHEBI:19432 ! 2-acetamidofluorenes [Term] id: CHEBI:17933 name: calcidiol alt_id: CHEBI:13931 alt_id: CHEBI:19815 alt_id: CHEBI:225261 alt_id: CHEBI:3304 alt_id: CHEBI:46387 def: "A hydroxycalciol that has formula C27H44O2." [] synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [ChemIDplus:] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol" RELATED [PDBeChem:] synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [JCBN:] synonym: "25(OH)D3" RELATED [ChEBI:] synonym: "25-hydroxycholecalciferol" RELATED [JCBN:] synonym: "25-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "25-Hydroxyvitamin D3" RELATED [KEGG COMPOUND:] synonym: "3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL" RELATED [PDBeChem:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Calcidiol" EXACT [KEGG COMPOUND:] synonym: "calcifediol" RELATED INN [ChEBI:] synonym: "Calcifediol" RELATED [KEGG COMPOUND:] synonym: "Calcifediol anhydrous" RELATED [KEGG COMPOUND:] synonym: "calcifediolum" RELATED INN [ChEBI:] synonym: "InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWUBBDSIWDLEOM-DTOXIADCBI" RELATED InChIKey [ChEBI:] xref: Beilstein:4270041 "Beilstein Registry Number" xref: ChemIDplus:19356-17-3 "CAS Registry Number" xref: DrugBank:DB00146 "DrugBank" xref: KEGG COMPOUND:19356-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C01561 "KEGG COMPOUND" xref: LIPID MAPS:LMST03020246 "LIPID MAPS instance" xref: PDBeChem:VDY "PDBeChem" is_a: CHEBI:47042 ! hydroxycalciol relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: has_role CHEBI:50733 ! nutraceutical [Term] id: CHEBI:17934 name: pregnan-21-al alt_id: CHEBI:14879 alt_id: CHEBI:26230 alt_id: CHEBI:8384 def: "A 21-oxo steroid that has formula C21H34O." [] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O" RELATED SMILES [ChEBI:] synonym: "C21H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJWPMRYSXHLYMB-XFNFOBRPBY" RELATED InChIKey [ChEBI:] synonym: "pregnan-21-al" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregnan-21-al" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00891 "KEGG COMPOUND" is_a: CHEBI:36886 ! 21-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:17935 name: octanal alt_id: CHEBI:11268 alt_id: CHEBI:120821 alt_id: CHEBI:25641 alt_id: CHEBI:659 def: "A fatty aldehyde that has formula C8H16O." [] synonym: "1-Caprylaldehyde" RELATED [KEGG COMPOUND:] synonym: "1-Octaldehyde" RELATED [KEGG COMPOUND:] synonym: "1-Octanal" RELATED [KEGG COMPOUND:] synonym: "1-Octylaldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "aldehyde C-8" RELATED [ChemIDplus:] synonym: "C-8 aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caprylaldehyd" RELATED [ChEBI:] synonym: "caprylaldehyde" RELATED [LIPID MAPS:] synonym: "caprylic aldehyde" RELATED [ChemIDplus:] synonym: "InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NUJGJRNETVAIRJ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Kaprylaldehyd" RELATED [ChEBI:] synonym: "n-caprylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-octaldehyde" RELATED [ChemIDplus:] synonym: "n-octanal" RELATED [ChemIDplus:] synonym: "n-octyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-octylal" RELATED [ChemIDplus:] synonym: "octan-1-al" RELATED [ChEBI:] synonym: "octanal" EXACT IUPAC_NAME [IUPAC:] synonym: "octanaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "octanoic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Octylaldehyd" RELATED [ChEBI:] synonym: "octylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Oktanal" RELATED [ChEBI:] synonym: "Oktylaldehyd" RELATED [ChEBI:] xref: ChemIDplus:124-13-0 "CAS Registry Number" xref: ChemIDplus:1744086 "Beilstein Registry Number" xref: Gmelin:101464 "Gmelin Registry Number" xref: KEGG COMPOUND:124-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C01545 "KEGG COMPOUND" xref: LIPID MAPS:LMFA06000028 "LIPID MAPS instance" xref: NIST Chemistry WebBook:124-13-0 "CAS Registry Number" xref: UM-BBD:c0046 "UM-BBD compID" is_a: CHEBI:35746 ! fatty aldehyde [Term] id: CHEBI:17936 name: 2-acyl-sn-glycerol 3-phosphate alt_id: CHEBI:11500 alt_id: CHEBI:19441 alt_id: CHEBI:987 is_a: CHEBI:17088 ! acyl-sn-glycerol 3-phosphate [Term] id: CHEBI:17937 name: L-rhamnono-1,4-lactone alt_id: CHEBI:13156 alt_id: CHEBI:13159 alt_id: CHEBI:21377 alt_id: CHEBI:6288 alt_id: CHEBI:6291 def: "A rhamnonolactone that has formula C6H10O5." [] synonym: "(3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-mannono-1,4-lactone" RELATED [ChEBI:] synonym: "[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VASLEPDZAKCNJX-KLVWXMOXBE" RELATED InChIKey [ChEBI:] synonym: "L-Rhamno-1,4-lactone" RELATED [KEGG COMPOUND:] synonym: "L-Rhamnono-1,4-lactone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02991 "KEGG COMPOUND" is_a: CHEBI:26545 ! rhamnonolactone relationship: has_functional_parent CHEBI:21376 ! rhamnonic acid [Term] id: CHEBI:17938 name: 5alpha-ergosta-7,22-diene-3beta,5-diol alt_id: CHEBI:12174 alt_id: CHEBI:2143 def: "A 5alpha-hydroxy steroid that has formula C28H46O2." [] synonym: "5alpha-ergosta-7,22-diene-3beta,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Ergosta-7,22-diene-3beta,5-diol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKCUYJKFHVZXJO-AWKCEKCTBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04416 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:38194 ! 5alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:17939 name: puromycin alt_id: CHEBI:14970 alt_id: CHEBI:26402 alt_id: CHEBI:549724 alt_id: CHEBI:8641 def: "A member of the puromycins that has formula C22H29N7O5." [] synonym: "(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus:] synonym: "3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus:] synonym: "3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine" RELATED [ChEBI:] synonym: "3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine" RELATED [ChEBI:] synonym: "C22H29N7O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=RXWNCPJZOCPEPQ-RXOQHODBDL" RELATED InChIKey [ChEBI:] synonym: "Puromycin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:53-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C01610 "KEGG COMPOUND" is_a: CHEBI:26404 ! puromycins [Term] id: CHEBI:17940 name: N-acetyl-beta-D-mannosaminouronosyl-(1->4)-lipopolysaccharide alt_id: CHEBI:12552 alt_id: CHEBI:21597 alt_id: CHEBI:7184 is_a: CHEBI:16412 ! lipopolysaccharide [Term] id: CHEBI:17941 name: diisopropyl fluorophosphate alt_id: CHEBI:14166 alt_id: CHEBI:219717 alt_id: CHEBI:4598 def: "A dialkyl phosphate that has formula C6H14FO3P." [] synonym: "bis(propan-2-yl) fluorophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14FO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OP(F)(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "Diisopropoxyphosphoryl fluoride" RELATED [ChemIDplus:] synonym: "Diisopropyl fluorophosphate" EXACT [KEGG COMPOUND:] synonym: "Diisopropyl fluorophosphonate" RELATED [ChemIDplus:] synonym: "Diisopropyl phosphofluoridate" RELATED [ChemIDplus:] synonym: "Diisopropyl phosphorofluoridate" RELATED [ChemIDplus:] synonym: "Diisopropylfluorophosphate" RELATED [ChemIDplus:] synonym: "Diisopropylfluorophosphoric acid ester" RELATED [ChemIDplus:] synonym: "Diisopropylphosphorofluoridate" RELATED [ChemIDplus:] synonym: "Fluorodiisopropyl phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MUCZHBLJLSDCSD-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Isofluorphate" RELATED [ChemIDplus:] synonym: "Isoflurophate" RELATED [KEGG COMPOUND:] synonym: "Isoflurophosphate" RELATED [ChemIDplus:] synonym: "Isopropyl fluophosphate" RELATED [ChemIDplus:] synonym: "Isopropyl phosphorofluoridate" RELATED [ChemIDplus:] synonym: "Neoglaucit" RELATED [ChemIDplus:] synonym: "O,O'-Diisopropyl phosphoryl fluoride" RELATED [ChemIDplus:] xref: KEGG COMPOUND:55-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C00202 "KEGG COMPOUND" is_a: CHEBI:16648 ! dialkyl phosphate [Term] id: CHEBI:17942 name: D-allose 6-phosphate alt_id: CHEBI:12907 alt_id: CHEBI:20901 alt_id: CHEBI:4094 def: "An allose phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-allose 6-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Allose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5-,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-CFFDWBOPDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02962 "KEGG COMPOUND" is_a: CHEBI:20902 ! allose phosphate relationship: has_functional_parent CHEBI:17393 ! D-allose [Term] id: CHEBI:17943 name: (S)-2-O-sulfolactic acid alt_id: CHEBI:11027 alt_id: CHEBI:18729 alt_id: CHEBI:386 def: "A 2-O-sulfolactic acid that has formula C3H6O6S." [] synonym: "(2S)-2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-O-sulfolactate" RELATED [UniProt:] synonym: "(S)-2-O-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-O-sulfolactate" RELATED [ChEBI:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1/f/h4,6H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-BSIRASQRDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02914 "KEGG COMPOUND" is_a: CHEBI:48289 ! 2-O-sulfolactic acid relationship: is_enantiomer_of CHEBI:48290 ! (R)-2-O-sulfolactic acid [Term] id: CHEBI:17945 name: N-cyclohexylformamide alt_id: CHEBI:12595 alt_id: CHEBI:171096 alt_id: CHEBI:41747 alt_id: CHEBI:7261 def: "A formamide that has formula C7H13NO." [] synonym: "[H]C(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "C7H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CYCLOHEXYLFORMAMIDE" RELATED [PDBeChem:] synonym: "formamidocyclohexane" RELATED [ChemIDplus:] synonym: "InChI=1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SWGXDLRCJNEEGZ-FZOZFQFYCT" RELATED InChIKey [ChEBI:] synonym: "N-Cyclohexylformamid" RELATED [ChEBI:] synonym: "N-cyclohexylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Cyclohexylformamide" EXACT [KEGG COMPOUND:] synonym: "N-Zyklohexylformamid" RELATED [ChEBI:] xref: ChemIDplus:2040181 "Beilstein Registry Number" xref: ChemIDplus:766-93-8 "CAS Registry Number" xref: Gmelin:1650668 "Gmelin Registry Number" xref: KEGG COMPOUND:766-93-8 "CAS Registry Number" xref: KEGG COMPOUND:C11519 "KEGG COMPOUND" xref: NIST Chemistry WebBook:766-93-8 "CAS Registry Number" xref: PDBeChem:CXF "PDBeChem" xref: UM-BBD:c0909 "UM-BBD compID" is_a: CHEBI:24079 ! formamides relationship: has_functional_parent CHEBI:16397 ! formamide [Term] id: CHEBI:17947 name: 3-dehydroquinic acid alt_id: CHEBI:1487 alt_id: CHEBI:19997 synonym: "3-Dehydroquinic acid" EXACT [KEGG COMPOUND:] synonym: "5-Dehydroquinic acid" RELATED [KEGG COMPOUND:] synonym: "C7H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMWZWGZRAXUBK-QTXVUVKODO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00944 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17521 ! (-)-quinic acid relationship: is_conjugate_acid_of CHEBI:32364 ! 3-dehydroquinate [Term] id: CHEBI:17948 name: (+)-taxifolin alt_id: CHEBI:105261 alt_id: CHEBI:15206 alt_id: CHEBI:155575 alt_id: CHEBI:18484 alt_id: CHEBI:23764 alt_id: CHEBI:42225 alt_id: CHEBI:90 alt_id: CHEBI:9415 def: "A taxifolin that has formula C15H14O6." [] synonym: "(+)-Dihydroquercetin" RELATED [KEGG COMPOUND:] synonym: "(+)-Taxifolin" EXACT [KEGG COMPOUND:] synonym: "(-)-Epicatechin" RELATED [KEGG COMPOUND:] synonym: "(-)-Epicatechol" RELATED [ChemIDplus:] synonym: "(2R,3R)-(-)-Epicatechin" RELATED [ChemIDplus:] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-dihydroquercetin" RELATED [ChemIDplus:] synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroquercetin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQWRCVTCMQVQX-LSDHHAIUBE" RELATED InChIKey [ChEBI:] synonym: "L-Epicatechin" RELATED [ChemIDplus:] synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Taxifolin" RELATED [KEGG COMPOUND:] synonym: "trans-Dihydroquercetin" RELATED [KEGG COMPOUND:] xref: Beilstein:5299277 "Beilstein Registry Number" xref: Beilstein:93548 "Beilstein Registry Number" xref: ChemIDplus:480-18-2 "CAS Registry Number" xref: ChemIDplus:490-46-0 "CAS Registry Number" xref: KEGG COMPOUND:480-18-2 "CAS Registry Number" xref: KEGG COMPOUND:490-46-0 "CAS Registry Number" xref: KEGG COMPOUND:C01617 "KEGG COMPOUND" xref: KEGG COMPOUND:C09727 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12020003 "LIPID MAPS instance" xref: PDBeChem:DQH "PDBeChem" is_a: CHEBI:27741 ! 3'-hydroxyflavonoid is_a: CHEBI:38747 ! taxifolin relationship: is_enantiomer_of CHEBI:41963 ! (-)-taxifolin [Term] id: CHEBI:17950 name: beta-D-galactosyl-1,4-beta-D-glucosylceramide alt_id: CHEBI:10392 alt_id: CHEBI:12363 alt_id: CHEBI:12941 alt_id: CHEBI:20965 alt_id: CHEBI:22791 alt_id: CHEBI:25006 alt_id: CHEBI:29088 is_a: CHEBI:36519 ! diosylceramide [Term] id: CHEBI:17952 name: flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]s alt_id: CHEBI:14266 alt_id: CHEBI:24050 alt_id: CHEBI:5084 synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H25O12R5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc([*])cc([*])c4c3=O)-c3cc([*])c([*])c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]" RELATED [ChEBI:] synonym: "Flavonol 3-O-rutinoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04194 "KEGG COMPOUND" is_a: CHEBI:26548 ! rhamnosylglucoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:17953 name: xanthopterin-B2 alt_id: CHEBI:10065 alt_id: CHEBI:15322 alt_id: CHEBI:27326 def: "A pteridine that has formula C9H10N4O4." [] synonym: "1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one" RELATED [KEGG COMPOUND:] synonym: "6-lactoyl-7,8-dihydropteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17)/f/h10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=PINNBMAOEJRIQL-MSCSSKODCF" RELATED InChIKey [ChEBI:] synonym: "Xanthopterin-B2" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:14331-49-8 "CAS Registry Number" xref: KEGG COMPOUND:C02333 "KEGG COMPOUND" is_a: CHEBI:26373 ! pteridines [Term] id: CHEBI:17954 name: 1-alpha-D-galactosyl-sn-glycerol 3-phosphate alt_id: CHEBI:10233 alt_id: CHEBI:12307 alt_id: CHEBI:22375 def: "A galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate" [] synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFHNNRXYOUPLDR-IKSJIOBUDH" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@@H](O)COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04703 "KEGG COMPOUND" is_a: CHEBI:24167 ! galactosylglycerol phosphate [Term] id: CHEBI:17955 name: 2'-deoxyribonucleoside diphosphate alt_id: CHEBI:11396 alt_id: CHEBI:19256 alt_id: CHEBI:838 synonym: "2'-deoxyribonucleoside diphosphate" EXACT [UniProt:] synonym: "2'-Deoxyribonucleoside diphosphate" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:] synonym: "C5H11O9P2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04232 "KEGG COMPOUND" is_a: CHEBI:16862 ! nucleoside diphosphate [Term] id: CHEBI:179557 name: neostigmine bromide alt_id: CHEBI:7515 def: "The bromide salt of neostigmine." [] synonym: "(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate" RELATED [ChemIDplus:] synonym: "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester" RELATED [ChemIDplus:] synonym: "[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "bromure de neostigmine" RELATED INN [ChemIDplus:] synonym: "bromuro de neostigmina" RELATED INN [ChemIDplus:] synonym: "C12H19BrN2O2" RELATED FORMULA [ChEBI:] synonym: "C12H19N2O2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "Eustigmin bromide" RELATED [ChemIDplus:] synonym: "InChI=1/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1/fC12H19N2O2.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LULNWZDBKTWDGK-XUBLIVMXCC" RELATED InChIKey [ChEBI:] synonym: "Kirkstigmine bromide" RELATED [ChemIDplus:] synonym: "Leostigmine bromide" RELATED [ChemIDplus:] synonym: "neo-Proserin" RELATED [ChEBI:] synonym: "Neoserine bromide" RELATED [ChemIDplus:] synonym: "neostigmine bromide" RELATED INN [ChemIDplus:] synonym: "Neostigmine methyl bromide" RELATED [ChemIDplus:] synonym: "neostigmini bromidum" RELATED INN [ChemIDplus:] synonym: "Philostigmin bromide" RELATED [ChemIDplus:] synonym: "Proserine bromide" RELATED [ChemIDplus:] synonym: "Stigmanol bromide" RELATED [ChemIDplus:] synonym: "Synstigmin bromide" RELATED [ChemIDplus:] xref: Beilstein:3640678 "Beilstein Registry Number" xref: ChemIDplus:114-80-7 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:C08197 "KEGG COMPOUND" xref: KEGG DRUG:D00995 "KEGG DRUG" is_a: CHEBI:22925 ! bromide salt relationship: has_part CHEBI:7514 ! neostigmine [Term] id: CHEBI:179568 name: 6-\{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid alt_id: CHEBI:42050 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48444 ! hexynoic acid [Term] id: CHEBI:17957 name: 5-(2-hydroxyethyl)-4-methylthiazole alt_id: CHEBI:12021 alt_id: CHEBI:12022 alt_id: CHEBI:12086 alt_id: CHEBI:2011 alt_id: CHEBI:20522 alt_id: CHEBI:46320 def: "A 1,3-thiazole that has formula C6H9NOS." [] synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-5-(2'-hydroxyethyl)-thiazole" RELATED [ChEBI:] synonym: "4-Methyl-5-(2'-hydroxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-5-(2-hydroxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "5-(2-Hydroxyethyl)-4-methylthiazole" EXACT [KEGG COMPOUND:] synonym: "C6H9NOS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncsc1CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKAWJIRCKVUVED-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:137-00-8 "CAS Registry Number" xref: KEGG COMPOUND:C04294 "KEGG COMPOUND" is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:17959 name: oxidized Renilla luciferin alt_id: CHEBI:14712 alt_id: CHEBI:25745 alt_id: CHEBI:7830 def: "A pyrazine that has formula C25H21N3O2." [] synonym: "C25H21N3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLNOCHFLWSMEDS-LBOYIXSDCR" RELATED InChIKey [ChEBI:] synonym: "N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1ccc(cc1)-c1cnc(NC(=O)Cc2ccccc2)c(Cc2ccccc2)n1" RELATED SMILES [ChEBI:] synonym: "Oxidized Renilla luciferin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03717 "KEGG COMPOUND" is_a: CHEBI:38314 ! pyrazines relationship: has_functional_parent CHEBI:16531 ! Renilla luciferin relationship: has_role CHEBI:25747 ! oxidized luciferins [Term] id: CHEBI:17960 name: 3-oxopropanoic acid alt_id: CHEBI:1651 def: "A semialdehyde that has formula C3H4O3." [] synonym: "3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "formylacetic acid" RELATED [ChEBI:] synonym: "InChI=1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKURXIZZOAYBC-JSWHHWTPCF" RELATED InChIKey [ChEBI:] synonym: "malonic semialdehyde" RELATED [ChemIDplus:] xref: Beilstein:1741700 "Beilstein Registry Number" xref: ChemIDplus:926-61-4 "CAS Registry Number" xref: Gmelin:164397 "Gmelin Registry Number" xref: KEGG COMPOUND:C00222 "KEGG COMPOUND" is_a: CHEBI:26643 ! semialdehyde relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:33190 ! 3-oxopropanoate [Term] id: CHEBI:17961 name: farnesyl triphosphate alt_id: CHEBI:14232 alt_id: CHEBI:24019 alt_id: CHEBI:4980 def: "A polyprenol triphosphate that has formula C15H29O10P3." [] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H29O10P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "farnesol triphosphate" RELATED [CBN:] synonym: "farnesyl triphosphate" EXACT [UniProt:] synonym: "Farnesyl triphosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+/f/h16-17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIOOKVHMPPJVHS-HUYMVETCDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03115 "KEGG COMPOUND" is_a: CHEBI:26203 ! polyprenol triphosphate [Term] id: CHEBI:17962 name: CDP-diacylglycerol alt_id: CHEBI:13269 alt_id: CHEBI:20868 alt_id: CHEBI:3269 synonym: "1,2-Diacyl-sn-glycero-3-cytidine-5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C14H19N3O15P2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CDP-1,2-diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "CDP-diacylglycerols" RELATED [ChEBI:] synonym: "CDPdiacylglycerol" RELATED [KEGG COMPOUND:] synonym: "cytidine 5'-(3-{1-[(2S)-2,3-bis(acyloxy)propyl]} trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00269 "KEGG COMPOUND" xref: LIPID MAPS:LMGP13010000 "LIPID MAPS instance" is_a: CHEBI:35774 ! CDP-glycerols relationship: is_conjugate_acid_of CHEBI:58332 ! CDP-diacylglycerol(2-) [Term] id: CHEBI:17963 name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine alt_id: CHEBI:11263 alt_id: CHEBI:130630 alt_id: CHEBI:19059 alt_id: CHEBI:639 def: "A phenylpyridine that has formula C12H15N." [] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [UniProt:] synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [KEGG COMPOUND:] synonym: "C12H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC(=CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PLRACCBDVIHHLZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "MPTP" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:28289-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C04599 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:26921 ! tetrahydropyridine is_a: CHEBI:38193 ! phenylpyridine [Term] id: CHEBI:17964 name: pipecolic acid alt_id: CHEBI:216984 alt_id: CHEBI:26142 def: "A piperidinemonocarboxylic acid that has formula C6H11NO2." [] synonym: "2-piperidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "homoproline" RELATED [ChemIDplus:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-FZOZFQFYCQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCCCN1" RELATED SMILES [ChEBI:] synonym: "pipecolinic acid" RELATED [ChemIDplus:] synonym: "piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:112883 "Beilstein Registry Number" xref: Beilstein:81095 "Beilstein Registry Number" xref: ChEBI:C00408 "KEGG COMPOUND" xref: ChemIDplus:535-75-1 "CAS Registry Number" xref: Gmelin:68953 "Gmelin Registry Number" is_a: CHEBI:26148 ! piperidinemonocarboxylic acid relationship: has_role CHEBI:26619 ! secondary metabolite relationship: is_conjugate_acid_of CHEBI:36110 ! pipecolate [Term] id: CHEBI:17965 name: isoorientin alt_id: CHEBI:14471 alt_id: CHEBI:24905 alt_id: CHEBI:509999 alt_id: CHEBI:6034 def: "A C-glycosyl compound that has formula C21H20O11." [] synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Homoorientin" RELATED [ChemIDplus:] synonym: "InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBRNZZJSYPIDI-VJXVFPJBBJ" RELATED InChIKey [ChEBI:] synonym: "Isoorientin" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:4261-42-1 "CAS Registry Number" xref: KEGG COMPOUND:4261-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C01821 "KEGG COMPOUND" is_a: CHEBI:20857 ! C-glycosyl compound relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:17966 name: cyclohexyl isocyanide alt_id: CHEBI:14053 alt_id: CHEBI:4016 alt_id: CHEBI:41762 def: "An isocyanide that has formula C7H11N." [] synonym: "[C-]#[N+]C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "C7H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyclohexyl isocyanide" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XYZMOVWWVXBHDP-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "isocyanocyclohexane" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:931-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C11520 "KEGG COMPOUND" is_a: CHEBI:35353 ! isocyanide [Term] id: CHEBI:17967 name: urethane alt_id: CHEBI:15295 alt_id: CHEBI:27225 alt_id: CHEBI:552538 alt_id: CHEBI:9892 def: "A carbamate ester that has formula C3H7NO2." [] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbamic acid ethyl ester" RELATED [ChEBI:] synonym: "CCOC(N)=O" RELATED SMILES [ChEBI:] synonym: "ethyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl carbamate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JOYRKODLDBILNP-LGEMBHMGCP" RELATED InChIKey [ChEBI:] synonym: "Urethane" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:51-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C01537 "KEGG COMPOUND" is_a: CHEBI:23003 ! carbamate ester relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:17968 name: butyrate alt_id: CHEBI:13924 alt_id: CHEBI:149853 alt_id: CHEBI:22946 def: "A short-chain fatty acid anion that has formula C4H7O2." [] synonym: "butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "butyrate" EXACT [IUPAC:] synonym: "C4H7O2" RELATED FORMULA [ChEBI:] synonym: "CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]2-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FERIUCNNQQJTOY-PAXZUDBGCU" RELATED InChIKey [ChEBI:] synonym: "n-butyrate" RELATED [ChemIDplus:] xref: Beilstein:3601060 "Beilstein Registry Number" xref: ChEBI:C00246 "KEGG COMPOUND" xref: ChEBI:c0035 "UM-BBD compID" xref: ChemIDplus:461-55-2 "CAS Registry Number" xref: Gmelin:324289 "Gmelin Registry Number" is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion relationship: is_conjugate_base_of CHEBI:30772 ! butyric acid [Term] id: CHEBI:17969 name: sedoheptulose 1,7-bisphosphate alt_id: CHEBI:15072 alt_id: CHEBI:26620 alt_id: CHEBI:9081 def: "A ketoheptose phosphate that has formula C7H16O13P2." [] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "altro-Heptulose 1,7-biphosphate" RELATED [KEGG COMPOUND:] synonym: "C7H16O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-altro-hept-2-ulose 1,7-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1/f/h13-14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKHXOUGRECCASI-IYERRUTHDF" RELATED InChIKey [ChEBI:] synonym: "Sedoheptulose 1,7-bisphosphate" EXACT [KEGG COMPOUND:] xref: Beilstein:4271614 "Beilstein Registry Number" xref: ChemIDplus:815-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C00447 "KEGG COMPOUND" is_a: CHEBI:35133 ! ketoheptose phosphate relationship: has_functional_parent CHEBI:16802 ! sedoheptulose [Term] id: CHEBI:17970 name: N-acyl-D-mannosaminolactone alt_id: CHEBI:12481 alt_id: CHEBI:21643 alt_id: CHEBI:7231 synonym: "C7H10NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:25167 ! mannosaminolactone [Term] id: CHEBI:17972 name: ribonucleoside triphosphate alt_id: CHEBI:15047 alt_id: CHEBI:26559 alt_id: CHEBI:8846 synonym: "C5H12O13P3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "ribonucleoside triphosphate" EXACT [UniProt:] synonym: "Ribonucleoside triphosphate" EXACT [KEGG COMPOUND:] synonym: "ribonucleoside triphosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C03802 "KEGG COMPOUND" is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:17973 name: alpha-D-galactose 1-phosphate alt_id: CHEBI:10232 alt_id: CHEBI:12305 alt_id: CHEBI:12306 alt_id: CHEBI:22374 def: "A D-galactopyranose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactopyranose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactopyranose 1-phosphate" RELATED [ChEBI:] synonym: "alpha-D-Galactose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "alpha-D-galactose 1-phosphate" EXACT [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-XCBBRGGZDN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:2255-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C00446 "KEGG COMPOUND" is_a: CHEBI:16326 ! alpha-D-hexose 1-phosphate is_a: CHEBI:37480 ! D-galactopyranose 1-phosphate relationship: has_functional_parent CHEBI:28061 ! alpha-D-galactose [Term] id: CHEBI:17975 name: 5,10-(methanylylidene)tetrahydromethanopterin alt_id: CHEBI:12067 alt_id: CHEBI:12070 alt_id: CHEBI:12647 alt_id: CHEBI:1988 alt_id: CHEBI:20501 def: "A tetrahydromethanopterin that has formula C31H44N6O16P." [] synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" RELATED [IUPAC:] synonym: "5,10-(methanylylidene)tetrahydromethanopterin" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-Methenyl-5,6,7,8-tetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "5,10-Methenyltetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "C31H44N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1/fC31H44N6O16P/h33,35,40,46,48H,32H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RANKJVUGLXUXOL-PGFIZMQIDT" RELATED InChIKey [ChEBI:] synonym: "N5,N10-Methenyltetrahydromethanopterin" RELATED [KEGG COMPOUND:] xref: ChEBI:c0349 "UM-BBD compID" xref: KEGG COMPOUND:C04330 "KEGG COMPOUND" is_a: CHEBI:26914 ! tetrahydromethanopterin [Term] id: CHEBI:17976 name: ubiquinol alt_id: CHEBI:15278 alt_id: CHEBI:27182 alt_id: CHEBI:9851 def: "A polyprenylhydroquinone that has formula C14H20O4(C5H8)n." [] synonym: "[H]C\\C(C)=C\\CC1=C(C)C(O)=C(OC)C(OC)=C1O" RELATED SMILES [ChEBI:] synonym: "C14H20O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "coenzymes QH2" RELATED [ChEBI:] synonym: "CoQH2" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TVLSKGDBUQMDPR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "QH(2)" RELATED [ChEBI:] synonym: "QH2" RELATED [KEGG COMPOUND:] synonym: "reduced ubiquinone" RELATED [ChEBI:] synonym: "Ubiquinol" EXACT [KEGG COMPOUND:] synonym: "ubiquinols" RELATED [ChEBI:] xref: KEGG COMPOUND:56275-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C00390 "KEGG COMPOUND" is_a: CHEBI:26253 ! polyprenylhydroquinone [Term] id: CHEBI:17977 name: benzosemiquinone alt_id: CHEBI:13881 alt_id: CHEBI:25820 alt_id: CHEBI:3035 is_a: CHEBI:22730 ! benzosemiquinones [Term] id: CHEBI:17978 name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid alt_id: CHEBI:1518 alt_id: CHEBI:20037 def: "A monohydroxypyridine that has formula C8H7NO5." [] synonym: "3-Hydroxy-2-methylpyridine-4,5-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C(O)=O)c(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVJJEIJOKPHQOU-KZZMUEETCB" RELATED InChIKey [ChEBI:] xref: Beilstein:180967 "Beilstein Registry Number" xref: KEGG COMPOUND:C04604 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38182 ! monohydroxypyridine relationship: has_functional_parent CHEBI:46860 ! cinchomeronic acid relationship: is_conjugate_acid_of CHEBI:11807 ! 5-hydroxy-6-methylpyridine-3,4-dicarboxylate [Term] id: CHEBI:17979 name: aldehydo-L-xylose alt_id: CHEBI:13189 alt_id: CHEBI:21424 alt_id: CHEBI:6325 def: "A xylose that has formula C5H10O5." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-WISUUJSJBP" RELATED InChIKey [ChEBI:] synonym: "L(+)-Xylose" RELATED [ChemIDplus:] synonym: "L-Xyl" RELATED [JCBN:] synonym: "L-xylo-pentose" RELATED [IUPAC:] synonym: "L-xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:609-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C01510 "KEGG COMPOUND" is_a: CHEBI:18222 ! xylose [Term] id: CHEBI:17980 name: 3'-phospho-5'-adenylyl sulfate alt_id: CHEBI:11679 alt_id: CHEBI:11680 alt_id: CHEBI:1353 alt_id: CHEBI:19857 synonym: "3'-O-phosphono-5'-adenylyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-phospho-5'-adenylyl sulfate" EXACT [ChEBI:] synonym: "3'-Phospho-5'-adenylyl sulfate" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-phosphosulfate" RELATED [ChEBI:] synonym: "3'-Phosphoadenosine 5'-phosphosulfate" RELATED [KEGG COMPOUND:] synonym: "3'-Phosphoadenylyl sulfate" RELATED [KEGG COMPOUND:] synonym: "C10H15N5O13P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1/f/h17-18,20,22H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GACDQMDRPRGCTN-JIEPJVOWDT" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PAPS" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:482-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C00053 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17709 ! 5'-adenylyl sulfate relationship: has_functional_parent CHEBI:17985 ! adenosine 3',5'-bismonophosphate [Term] id: CHEBI:17981 name: O-acetyl-L-serine alt_id: CHEBI:12685 alt_id: CHEBI:12710 alt_id: CHEBI:12724 alt_id: CHEBI:21938 alt_id: CHEBI:44568 alt_id: CHEBI:7668 def: "An acetyl-L-serine that has formula C5H9NO4." [] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZXPDPZARILFQX-PLBDYLFSDN" RELATED InChIKey [ChEBI:] synonym: "L-Serine, acetate (ester)" RELATED [ChemIDplus:] synonym: "O-acetyl-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Acetyl-L-serine" EXACT [KEGG COMPOUND:] synonym: "O-acetyl-L-serine" EXACT [ChEBI:] synonym: "O3-Acetyl-L-serine" RELATED [KEGG COMPOUND:] synonym: "O3-acetyl-L-serine" RELATED [ChEBI:] xref: KEGG COMPOUND:5147-00-2 "CAS Registry Number" xref: KEGG COMPOUND:C00979 "KEGG COMPOUND" is_a: CHEBI:22194 ! acetyl-L-serine [Term] id: CHEBI:17982 name: 6-acetamido-3-oxohexanoate alt_id: CHEBI:12203 alt_id: CHEBI:20154 alt_id: CHEBI:20692 def: "A 3-oxo monocarboxylic acid anion that has formula C8H12NO4." [] synonym: "6-acetamido-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1/fC8H12NO4/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GICCYAKQXAHHKY-DMPYQWKVCV" RELATED InChIKey [ChEBI:] xref: ChEBI:C03682 "KEGG COMPOUND" is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:2165 ! 6-acetamido-3-oxohexanoic acid [Term] id: CHEBI:17983 name: UDP-L-arabinose alt_id: CHEBI:13491 alt_id: CHEBI:22106 alt_id: CHEBI:9814 def: "A UDP-sugar that has formula C14H22N2O16P2." [] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1/f/h15,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-GCWWSUFIDQ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "UDP-L-arabinose" EXACT [KEGG COMPOUND:] synonym: "uridine 5'-[3-(L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00935 "KEGG COMPOUND" is_a: CHEBI:17297 ! UDP-sugar [Term] id: CHEBI:17984 name: acyl-CoA alt_id: CHEBI:13727 alt_id: CHEBI:13802 alt_id: CHEBI:22223 alt_id: CHEBI:2455 def: "Generic name for any derivative of coenzyme A in which the thiol group is in thioester linkage with an acyl group." [] synonym: "Acyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Acyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C22H35N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:9029-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C00040 "KEGG COMPOUND" is_a: CHEBI:51277 ! thioester relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:58342 ! acyl-CoA(4-) [Term] id: CHEBI:17985 name: adenosine 3',5'-bismonophosphate alt_id: CHEBI:13735 alt_id: CHEBI:22240 alt_id: CHEBI:2475 def: "An adenosine bisphosphate that has formula C10H15N5O10P2." [] synonym: "3'-phosphoadenylate" RELATED [ChEBI:] synonym: "3'-Phosphoadenylate" RELATED [KEGG COMPOUND:] synonym: "adenosine 3',5'-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 3',5'-bisphosphate" RELATED [UniProt:] synonym: "Adenosine 3',5'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h17-18,20-21H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTCPDAXWFLDIH-FXBIIEDUDV" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PAP" RELATED [KEGG COMPOUND:] synonym: "Phosphoadenosine phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:1053-73-2 "CAS Registry Number" xref: KEGG COMPOUND:C00054 "KEGG COMPOUND" is_a: CHEBI:22251 ! adenosine bisphosphate [Term] id: CHEBI:17987 name: benzyl alcohol alt_id: CHEBI:135486 alt_id: CHEBI:13888 alt_id: CHEBI:22742 alt_id: CHEBI:3053 def: "A member of the benzyl alcohols that has formula C7H8O." [] synonym: "(hydroxymethyl)benzene" RELATED [ChemIDplus:] synonym: "alcoholum benzylicum" RELATED [ChemIDplus:] synonym: "alcool benzylique" RELATED [ChemIDplus:] synonym: "alpha-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "alpha-toluenol" RELATED [NIST Chemistry WebBook:] synonym: "benzenecarbinol" RELATED [NIST Chemistry WebBook:] synonym: "Benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "Benzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "Benzylalkohol" RELATED [ChEBI:] synonym: "benzylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxymethylbenzene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WVDDGKGOMKODPV-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenylcarbinol" RELATED [KEGG COMPOUND:] synonym: "phenylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylmethanol" RELATED [KEGG COMPOUND:] synonym: "phenylmethyl alcohol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:878307 "Beilstein Registry Number" xref: ChemIDplus:100-51-6 "CAS Registry Number" xref: Gmelin:26514 "Gmelin Registry Number" xref: KEGG COMPOUND:100-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C00556 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-51-6 "CAS Registry Number" xref: UM-BBD:c0278 "UM-BBD compID" is_a: CHEBI:22743 ! benzyl alcohols [Term] id: CHEBI:17989 name: daphnin alt_id: CHEBI:14096 alt_id: CHEBI:23561 alt_id: CHEBI:4322 def: "A beta-D-glucoside that has formula C15H16O9." [] synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin" RELATED [IUPAC:] synonym: "7-beta-D-glucopyranosyloxy-8-hydroxy-2H-1-benzopyran-2-one" RELATED [ChEBI:] synonym: "8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "Daphnin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOIXTKAYCMNVMY-PVOAASPHBJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:486-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C01421 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:17313 ! 7,8-dihydroxycoumarin [Term] id: CHEBI:17990 name: 1-O-(indol-3-ylacetyl)-beta-D-glucose alt_id: CHEBI:14448 alt_id: CHEBI:14449 alt_id: CHEBI:18978 alt_id: CHEBI:24805 alt_id: CHEBI:5906 alt_id: CHEBI:5907 def: "An indolyl carbohydrate that has formula C16H19NO7." [] synonym: "1-O-(1H-indol-3-ylacetyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(indole-3-acetyl)-beta-1-D-glucose" RELATED [ChEBI:] synonym: "1-O-Indol-3-ylacetyl-beta-D-glucose" RELATED [ChemIDplus:] synonym: "1-O-Indol-3-ylacetylglucose" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranose, 1-(1H-indole-3-acetate)" RELATED [ChemIDplus:] synonym: "C16H19NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Iaa-glucose" RELATED [ChemIDplus:] synonym: "InChI=1/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHDMMUWDSFASNB-JZYAIQKZBA" RELATED InChIKey [ChEBI:] synonym: "indole-3-acetic acid beta-D-glucoside" RELATED [ChEBI:] synonym: "Indole-3-acetyl-beta-1-D-glucose" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetyl-beta-1-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:496559 "Beilstein Registry Number" xref: ChemIDplus:19817-95-9 "CAS Registry Number" xref: KEGG COMPOUND:C04197 "KEGG COMPOUND" is_a: CHEBI:24821 ! indolyl carbohydrate relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:17992 name: sucrose alt_id: CHEBI:15128 alt_id: CHEBI:26812 alt_id: CHEBI:45795 alt_id: CHEBI:519617 alt_id: CHEBI:9314 def: "A glycosyl glycoside that has formula C12H22O11." [] synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [JCBN:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cane sugar" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZMRCDWAGMRECN-UGDNZRGBBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "sacarosa" RELATED [ChEBI:] synonym: "Saccharose" RELATED [KEGG COMPOUND:] synonym: "Sacharose" RELATED [ChEBI:] synonym: "Sucrose" EXACT [KEGG COMPOUND:] synonym: "SUCROSE" EXACT [PDBeChem:] synonym: "table sugar" RELATED [ChemIDplus:] xref: Beilstein:90825 "Beilstein Registry Number" xref: ChemIDplus:57-50-1 "CAS Registry Number" xref: Gmelin:97695 "Gmelin Registry Number" xref: KEGG COMPOUND:57-50-1 "CAS Registry Number" xref: KEGG COMPOUND:C00089 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-50-1 "CAS Registry Number" xref: PDBeChem:SUC "PDBeChem" is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:17993 name: 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine alt_id: CHEBI:11721 alt_id: CHEBI:1425 alt_id: CHEBI:19926 def: "An alanine derivative that has formula C8H11N2O4." [] synonym: "3-(3,4-dihydroxypyridin-1-yl)-L-alanine" RELATED [ChEBI:] synonym: "3-(3,4-Dihydroxypyridin-1-yl)-L-alanine" RELATED [KEGG COMPOUND:] synonym: "3-(3,4-dihydroxypyridinium-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p+1/t5-/m0/s1/fC8H11N2O4/h11-13H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWDJFVLCTVHYOX-NFEVEQOIDL" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04446 "KEGG COMPOUND" is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:17994 name: D-ribose 1,5-bis(dihydrogen phosphate) alt_id: CHEBI:13012 alt_id: CHEBI:21079 alt_id: CHEBI:4234 def: "A ribose bisphosphate that has formula C5H12O11P2." [] synonym: "1,5-di-O-phosphono-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ribofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribofuranose, 1,5-bis(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-Ribose 1,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-ribose 1,5-bisphosphate" RELATED [UniProt:] synonym: "InChI=1/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1/f/h8-9,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAAFZMYJJHWUPN-CHSQXXHRDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Ribose-1,5-bisphosphate" RELATED [ChemIDplus:] synonym: "Ribose-1,5-diphosphate" RELATED [ChemIDplus:] xref: ChemIDplus:14689-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C01151 "KEGG COMPOUND" is_a: CHEBI:35158 ! ribose bisphosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:17996 name: chloride alt_id: CHEBI:13291 alt_id: CHEBI:13970 alt_id: CHEBI:3616 alt_id: CHEBI:3731 alt_id: CHEBI:48804 def: "A monoatomic chlorine that has formula Cl." [] synonym: "[Cl-]" RELATED SMILES [ChEBI:] synonym: "chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloride" EXACT [KEGG COMPOUND:] synonym: "CHLORIDE ION" RELATED [PDBeChem:] synonym: "Chloride(1-)" RELATED [ChemIDplus:] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorine anion" RELATED [NIST Chemistry WebBook:] synonym: "Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl(-)" RELATED [IUPAC:] synonym: "Cl-" RELATED [KEGG COMPOUND:] synonym: "InChI=1/ClH/h1H/p-1/fCl/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXZGXHMUGYJMC-QOKNLKRHCF" RELATED InChIKey [ChEBI:] xref: Beilstein:3587171 "Beilstein Registry Number" xref: ChemIDplus:16887-00-6 "CAS Registry Number" xref: Gmelin:14910 "Gmelin Registry Number" xref: KEGG COMPOUND:C00115 "KEGG COMPOUND" xref: KEGG COMPOUND:C00698 "KEGG COMPOUND" xref: NIST Chemistry WebBook:16887-00-6 "CAS Registry Number" xref: PDBeChem:CL "PDBeChem" xref: UM-BBD:c0884 "UM-BBD compID" is_a: CHEBI:16042 ! halide anion is_a: CHEBI:33432 ! monoatomic chlorine relationship: is_conjugate_base_of CHEBI:17883 ! hydrogen chloride [Term] id: CHEBI:17997 name: dinitrogen alt_id: CHEBI:13388 alt_id: CHEBI:14660 alt_id: CHEBI:25365 alt_id: CHEBI:338336 alt_id: CHEBI:43128 alt_id: CHEBI:7593 def: "A homoatomic molecule that has formula N2." [] synonym: "dinitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IJGRMHOSHXDMSA-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "molecular nitrogen" RELATED [ChEBI:] synonym: "N#N" RELATED [ChEBI:] synonym: "N#N" RELATED SMILES [ChEBI:] synonym: "N2" RELATED [IUPAC:] synonym: "N2" RELATED [KEGG COMPOUND:] synonym: "N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nitrogen" RELATED [KEGG COMPOUND:] xref: ChemIDplus:7727-37-9 "CAS Registry Number" xref: Gmelin:150 "Gmelin Registry Number" xref: KEGG COMPOUND:7727-37-9 "CAS Registry Number" xref: KEGG COMPOUND:C00697 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7727-37-9 "CAS Registry Number" is_a: CHEBI:25362 ! homoatomic molecule is_a: CHEBI:33266 ! diatomic nitrogen relationship: is_conjugate_base_of CHEBI:30102 ! diazynium [Term] id: CHEBI:17998 name: 4-methylpentanal alt_id: CHEBI:12028 alt_id: CHEBI:1901 alt_id: CHEBI:20449 alt_id: CHEBI:44083 def: "An aldehyde that has formula C6H12O." [] synonym: "4-Methyl valeraldehyde" RELATED [ChemIDplus:] synonym: "4-methylpentanal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylpentanal" EXACT [KEGG COMPOUND:] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEGJYXHCFUMJF-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Isocaproaldehyde" RELATED [KEGG COMPOUND:] synonym: "Isohexanal" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:1119-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C02373 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:17999 name: protein dithiol alt_id: CHEBI:14942 alt_id: CHEBI:14953 alt_id: CHEBI:8566 synonym: "[protein]-dithiol" RELATED [UniProt:] synonym: "C7H11N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Protein dithiol" EXACT [KEGG COMPOUND:] synonym: "protein dithiols" RELATED [ChEBI:] xref: KEGG COMPOUND:C02315 "KEGG COMPOUND" is_a: CHEBI:36080 ! protein [Term] id: CHEBI:1800 name: 4-chloro-2-methylphenol alt_id: CHEBI:428148 def: "A phenol that has formula C7H7ClO." [] synonym: "4-Chloro-2-cresol" RELATED [ChemIDplus:] synonym: "4-chloro-2-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chloro-2-methylphenol" EXACT [KEGG COMPOUND:] synonym: "4-Chloro-o-cresol" RELATED [ChemIDplus:] synonym: "C7H7ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(Cl)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHPUJHQBPORFGV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "p-Chloro-o-cresol" RELATED [ChemIDplus:] xref: ChemIDplus:1570-64-5 "CAS Registry Number" xref: KEGG COMPOUND:1570-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C03359 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1570-64-5 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:28054 ! o-cresol [Term] id: CHEBI:18000 name: aralkylamine alt_id: CHEBI:13816 alt_id: CHEBI:13860 alt_id: CHEBI:22615 alt_id: CHEBI:2802 alt_id: CHEBI:2861 synonym: "Aralkylamine" EXACT [KEGG COMPOUND:] synonym: "aralkylamines" RELATED [ChEBI:] synonym: "arylalkylamine" RELATED [UniProt:] synonym: "Arylalkylamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01890 "KEGG COMPOUND" is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:18002 name: (-)-secologanin alt_id: CHEBI:15070 alt_id: CHEBI:18500 alt_id: CHEBI:45549 alt_id: CHEBI:9076 def: "An iridoid monoterpenoid that has formula C17H24O10." [] synonym: "(-)-Secologanin" EXACT [KEGG COMPOUND:] synonym: "3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester" RELATED [ChemIDplus:] synonym: "C17H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSKKDSFETGLMSB-NRZPKYKEBF" RELATED InChIKey [ChEBI:] synonym: "METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE" RELATED [PDBeChem:] synonym: "methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate" RELATED [IUBMB:] synonym: "Secologanin" RELATED [KEGG COMPOUND:] xref: Beilstein:1441446 "Beilstein Registry Number" xref: ChemIDplus:19351-63-4 "CAS Registry Number" xref: KEGG COMPOUND:19351-63-4 "CAS Registry Number" xref: KEGG COMPOUND:C01852 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102070002 "LIPID MAPS instance" xref: PDBeChem:SCG "PDBeChem" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:26407 ! pyrans is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:50563 ! iridoid monoterpenoid [Term] id: CHEBI:18003 name: 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid alt_id: CHEBI:11762 alt_id: CHEBI:1465 alt_id: CHEBI:19973 def: "A carboxy-2-hydroxymuconate semialdehyde that has formula C7H6O6." [] synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C(C(O)=O)=C(\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QTJJMXJJLLAWNP-YOSPZIEXDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04480 "KEGG COMPOUND" is_a: CHEBI:23022 ! carboxy-2-hydroxymuconate semialdehyde [Term] id: CHEBI:18004 name: D-hamamelose alt_id: CHEBI:12988 alt_id: CHEBI:21034 alt_id: CHEBI:4192 def: "An aldopentose that has formula C6H12O6." [] synonym: "2-C-(hydroxymethyl)-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-Hydroxymethyl-D-ribose" RELATED [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(CO)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Hamamelose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGVNGXVNRCEBDS-HSUXUTPPBQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4573-78-8 "CAS Registry Number" xref: KEGG COMPOUND:4573-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C01906 "KEGG COMPOUND" is_a: CHEBI:33916 ! aldopentose relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:18005 name: keto-phenylpyruvate alt_id: CHEBI:12821 alt_id: CHEBI:14784 alt_id: CHEBI:26007 alt_id: CHEBI:606551 def: "A 2-oxo monocarboxylic acid anion that has formula C9H7O3." [] synonym: "2-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxyphenyl)pyruvate" RELATED [ChEBI:] synonym: "3-phenyl-2-oxopropanoate" RELATED [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTNMPGBKDVTSJY-KSBNDFKWCE" RELATED InChIKey [ChEBI:] xref: Beilstein:3944391 "Beilstein Registry Number" xref: ChEBI:C00166 "KEGG COMPOUND" xref: Gmelin:847922 "Gmelin Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: is_conjugate_base_of CHEBI:30851 ! keto-phenylpyruvic acid [Term] id: CHEBI:18007 name: 3-[hydroxy(oxido)phosphoranyl]pyruvic acid alt_id: CHEBI:11735 alt_id: CHEBI:1436 alt_id: CHEBI:19939 alt_id: CHEBI:19940 synonym: "(2-carboxy-2-oxoethyl)hydroxyphosphine oxide" RELATED [ChemIDplus:] synonym: "(Hydroxyphosphinyl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "(hydroxyphosphinyl)pyruvic acid" RELATED [ChemIDplus:] synonym: "3-(Hydrohydroxyphosphoryl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "3-[hydroxy(oxido)-lambda(5)-phosphanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[hydroxy(oxido)phosphino]-2-oxopropanoic acid" RELATED [ChEBI:] synonym: "3-[hydroxy(oxido)phosphoranyl]-2-oxopropanoic acid" RELATED [IUPAC:] synonym: "[H]P(O)(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHAFWRWGHGSZDL-AOTPWWKUCF" RELATED InChIKey [ChEBI:] synonym: "OHPPA" RELATED [ChemIDplus:] xref: Beilstein:4965716 "Beilstein Registry Number" xref: ChemIDplus:144705-32-8 "CAS Registry Number" xref: KEGG COMPOUND:144705-32-8 "CAS Registry Number" xref: KEGG COMPOUND:C06368 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29031 ! phosphinic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:18009 name: NADP(+) alt_id: CHEBI:13398 alt_id: CHEBI:21903 alt_id: CHEBI:7424 def: "A NAD(P)(+) that has formula C21H29N7O17P3." [] synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-nicotinamide adenine dinucleotide phosphate" RELATED [ChEBI:] synonym: "beta-Nicotinamide adenine dinucleotide phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H29N7O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H29N7O17P3/h33-34,36,38H,22-23H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLXINKUBYWONI-UWZPXYDUDB" RELATED InChIKey [ChEBI:] synonym: "NADP" RELATED [KEGG COMPOUND:] synonym: "NADP+" RELATED [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Nicotinamide adenine dinucleotide phosphate" RELATED [KEGG COMPOUND:] synonym: "oxidized nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] synonym: "TPN" RELATED [KEGG COMPOUND:] synonym: "Triphosphopyridine nucleotide" RELATED [KEGG COMPOUND:] xref: Beilstein:3645734 "Beilstein Registry Number" xref: COMe:MOL000029 "COMe" xref: KEGG COMPOUND:53-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C00006 "KEGG COMPOUND" is_a: CHEBI:13390 ! NAD(P)(+) is_a: CHEBI:25523 ! NADP relationship: is_conjugate_acid_of CHEBI:44409 ! NADP zwitterion [Term] id: CHEBI:18010 name: 3',4',5-trihydroxy-3,7-dimethoxyflavone alt_id: CHEBI:11671 alt_id: CHEBI:11672 alt_id: CHEBI:1321 alt_id: CHEBI:19824 alt_id: CHEBI:373038 def: "A dimethoxyflavone that has formula C17H14O7." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5-Trihydroxy-3,7-dimethoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3,7-Di-O-methylquercetin" RELATED [KEGG COMPOUND:] synonym: "C17H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LUJAXSNNYBCFEE-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2068-02-2 "CAS Registry Number" xref: KEGG COMPOUND:C01265 "KEGG COMPOUND" is_a: CHEBI:23798 ! dimethoxyflavone is_a: CHEBI:27116 ! trihydroxyflavone relationship: has_functional_parent CHEBI:16243 ! quercetin [Term] id: CHEBI:18011 name: androstane-3alpha,17beta-diol alt_id: CHEBI:13831 alt_id: CHEBI:2711 def: "An androstane-3,17-diol that has formula C19H32O2." [] synonym: "[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "Androstan-3alpha,17beta-diol" RELATED [KEGG COMPOUND:] synonym: "androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-JBDJBKRMBK" RELATED InChIKey [ChEBI:] xref: Beilstein:5262418 "Beilstein Registry Number" xref: KEGG COMPOUND:C03852 "KEGG COMPOUND" is_a: CHEBI:27727 ! androstane-3,17-diol is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid [Term] id: CHEBI:18012 name: fumaric acid alt_id: CHEBI:24124 alt_id: CHEBI:42743 alt_id: CHEBI:5190 alt_id: CHEBI:616838 alt_id: CHEBI:620753 def: "A butenedioic acid that has formula C4H4O4." [] synonym: "(2E)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "FUMARIC ACID" EXACT [PDBeChem:] synonym: "Fumaric acid" EXACT [KEGG COMPOUND:] synonym: "Fumarsaeure" RELATED [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-KHGLRPAFDO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-1,2-ethylenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-but-2-enedioic acid" RELATED [IUPAC:] synonym: "trans-Butenedioic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:605763 "Beilstein Registry Number" xref: ChemIDplus:110-17-8 "CAS Registry Number" xref: Gmelin:49855 "Gmelin Registry Number" xref: KEGG COMPOUND:110-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C00122 "KEGG COMPOUND" xref: NIST Chemistry WebBook:110-17-8 "CAS Registry Number" xref: PDBeChem:FUM "PDBeChem" is_a: CHEBI:22958 ! butenedioic acid relationship: is_conjugate_acid_of CHEBI:37154 ! fumarate(1-) [Term] id: CHEBI:18013 name: O-feruloylquinic acid alt_id: CHEBI:12691 alt_id: CHEBI:21954 alt_id: CHEBI:7685 relationship: has_functional_parent CHEBI:17521 ! (-)-quinic acid [Term] id: CHEBI:18014 name: CMP-3-deoxy-D-manno-octulosonate alt_id: CHEBI:13275 alt_id: CHEBI:20874 alt_id: CHEBI:3277 is_a: CHEBI:20878 ! CMP-sugar [Term] id: CHEBI:18015 name: oxidized Latia luciferin alt_id: CHEBI:14710 alt_id: CHEBI:25743 alt_id: CHEBI:7828 is_a: CHEBI:17269 ! Latia luciferin relationship: has_role CHEBI:25747 ! oxidized luciferins [Term] id: CHEBI:18016 name: 3',4',5-trihydroxy-3,6,7-trimethoxyflavone alt_id: CHEBI:11670 alt_id: CHEBI:1320 alt_id: CHEBI:19823 alt_id: CHEBI:561600 alt_id: CHEBI:583906 alt_id: CHEBI:584552 alt_id: CHEBI:589713 def: "A trimethoxyflavone that has formula C18H16O8." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5-Trihydroxy-3,6,7-trimethoxyflavone" EXACT [KEGG COMPOUND:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BYWLLSQTJBXAPV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04552 "KEGG COMPOUND" is_a: CHEBI:27116 ! trihydroxyflavone is_a: CHEBI:27124 ! trimethoxyflavone [Term] id: CHEBI:18018 name: D-galactosyl-(1->4)-beta-D-glucosyl group alt_id: CHEBI:12940 alt_id: CHEBI:4145 synonym: "4-O-D-galactopyranosyl-beta-D-glucopyranosyl" RELATED [IUPAC:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] synonym: "D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactosyl-(1->4)-beta-D-glucosyl-R" RELATED [UniProt:] synonym: "D-Galactosyl-1,4-beta-D-glucosyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04247 "KEGG COMPOUND" is_a: CHEBI:24281 ! glucosyl groups [Term] id: CHEBI:18019 name: L-lysine alt_id: CHEBI:103059 alt_id: CHEBI:13135 alt_id: CHEBI:21351 alt_id: CHEBI:6264 def: "The L enantiomer of lysine." [] synonym: "(2S)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,6-diaminohexanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha,epsilon-diaminocaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-lysine" RELATED [NIST Chemistry WebBook:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-RJFJIGAVDG" RELATED InChIKey [ChEBI:] synonym: "K" RELATED [NIST Chemistry WebBook:] synonym: "K" RELATED [ChEBI:] synonym: "L-Lysin" RELATED [ChEBI:] synonym: "L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Lysine" EXACT [KEGG COMPOUND:] synonym: "Lys" RELATED [NIST Chemistry WebBook:] synonym: "Lysine acid" RELATED [KEGG COMPOUND:] synonym: "NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722531 "Beilstein Registry Number" xref: ChemIDplus:56-87-1 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:364182 "Gmelin Registry Number" xref: KEGG COMPOUND:56-87-1 "CAS Registry Number" xref: KEGG COMPOUND:C00047 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-87-1 "CAS Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:25094 ! lysine relationship: is_conjugate_acid_of CHEBI:32550 ! L-lysinate relationship: is_conjugate_base_of CHEBI:32551 ! L-lysinium(1+) relationship: is_enantiomer_of CHEBI:16855 ! D-lysine [Term] id: CHEBI:18020 name: 4-trimethylammoniobutanal alt_id: CHEBI:12046 alt_id: CHEBI:1940 alt_id: CHEBI:20483 def: "A butanal that has formula C7H16NO." [] synonym: "4-Trimethylammoniobutanal" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "C7H16NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OITBLCDWXSXNCN-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:64595-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C01149 "KEGG COMPOUND" is_a: CHEBI:22939 ! butanals [Term] id: CHEBI:18021 name: phosphoenolpyruvate alt_id: CHEBI:14812 alt_id: CHEBI:26054 alt_id: CHEBI:8147 synonym: "2-(phosphonooxy)-2-propenoate" RELATED [CBN:] synonym: "2-(phosphonooxy)acrylate" RELATED [ChemIDplus:] synonym: "2-(phosphonooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)" RELATED [CBN:] synonym: "2-hydroxy-2-propenoate phosphate (ester)" RELATED [CBN:] synonym: "C3H4O6P" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1/fC3H4O6P/h6-7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBNBXWJWCWCIK-BGPQCBGHCC" RELATED InChIKey [ChEBI:] synonym: "O-phosphono-enol-pyruvate" RELATED [CBN:] synonym: "OP(O)(=O)OC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "PEP" RELATED [KEGG COMPOUND:] synonym: "PHOSPHOENOLPYRUVATE" EXACT [PDBeChem:] synonym: "phosphoenolpyruvate" EXACT [UniProt:] synonym: "Phosphoenolpyruvate" EXACT [KEGG COMPOUND:] xref: ChemIDplus:73-89-2 "CAS Registry Number" xref: KEGG COMPOUND:C00074 "KEGG COMPOUND" xref: PDBeChem:PEP "PDBeChem" relationship: has_functional_parent CHEBI:37080 ! acrylate relationship: is_conjugate_base_of CHEBI:44897 ! phosphoenolpyruvic acid [Term] id: CHEBI:18022 name: thiocyanate alt_id: CHEBI:15234 alt_id: CHEBI:24926 alt_id: CHEBI:26954 alt_id: CHEBI:411371 alt_id: CHEBI:45576 def: "A pseudohalide anion that has formula CNS." [] synonym: "[S-]C#N" RELATED SMILES [ChEBI:] synonym: "[S-C#N](-)" RELATED [ChEBI:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CHNS/c2-1-3/h3H/p-1/fCNS/h3h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMZDMBWJUHKJPS-CFTJQRNQCS" RELATED InChIKey [ChEBI:] synonym: "N#C-S(-)" RELATED [ChEBI:] synonym: "NCS-" RELATED [NIST Chemistry WebBook:] synonym: "nitridosulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridothiocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridothiocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rhodanid" RELATED [ChEBI:] synonym: "rhodanide" RELATED [ChEBI:] synonym: "SCN(-)" RELATED [IUPAC:] synonym: "thiocyanate" EXACT [IUPAC:] synonym: "THIOCYANATE ION" RELATED [PDBeChem:] synonym: "thiocyanate ion (1-)" RELATED [ChemIDplus:] synonym: "Thiozyanat" RELATED [ChEBI:] xref: Beilstein:1901207 "Beilstein Registry Number" xref: ChEBI:c0560 "UM-BBD compID" xref: ChemIDplus:302-04-5 "CAS Registry Number" xref: Gmelin:1089 "Gmelin Registry Number" xref: KEGG COMPOUND:302-04-5 "CAS Registry Number" xref: NIST Chemistry WebBook:302-04-5 "CAS Registry Number" xref: PDBeChem:SCN "PDBeChem" is_a: CHEBI:36828 ! pseudohalide anion relationship: is_conjugate_base_of CHEBI:24928 ! isothiocyanic acid relationship: is_conjugate_base_of CHEBI:29200 ! thiocyanic acid [Term] id: CHEBI:18023 name: sirohydrochlorin alt_id: CHEBI:15090 alt_id: CHEBI:26691 alt_id: CHEBI:9167 def: "An isobacteriochlorin that has formula C42H46N4O16." [] synonym: "(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "C42H46N4O16" RELATED FORMULA [ChEBI:] synonym: "C42H46N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1/f/h47,49,51,53,55,57,59,61H" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIZRXMMFRBUML-RQSVBHAJDC" RELATED InChIKey [ChEBI:] synonym: "sirohydrochlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "Sirohydrochlorin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:65207-12-7 "CAS Registry Number" xref: KEGG COMPOUND:65207-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C05778 "KEGG COMPOUND" is_a: CHEBI:52582 ! isobacteriochlorins [Term] id: CHEBI:18024 name: D-galacturonic acid alt_id: CHEBI:20976 alt_id: CHEBI:20978 synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "D-galacturonate" RELATED [ChEBI:] synonym: "D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galacturonic acids" RELATED [ChEBI:] is_a: CHEBI:33830 ! galacturonic acid relationship: is_conjugate_acid_of CHEBI:12952 ! D-galacturonate [Term] id: CHEBI:18025 name: 2-hydroxypropyl dihydrogen phosphate alt_id: CHEBI:14900 alt_id: CHEBI:26283 alt_id: CHEBI:8470 def: "A hydroxyalkyl phosphate that has formula C3H9O5P." [] synonym: "1,2-propanediol, 1-phosphate" RELATED [ChemIDplus:] synonym: "2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PDKDLYHHQBVFJL-JYEHRPOACK" RELATED InChIKey [ChEBI:] synonym: "Propane-1,2-diol 1-phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:1705123 "Beilstein Registry Number" xref: ChemIDplus:10602-14-9 "CAS Registry Number" xref: KEGG COMPOUND:C03894 "KEGG COMPOUND" is_a: CHEBI:36949 ! hydroxyalkyl phosphate relationship: has_functional_parent CHEBI:16997 ! propane-1,2-diol [Term] id: CHEBI:18026 name: 2,3-dihydroxybenzoic acid alt_id: CHEBI:19320 alt_id: CHEBI:41901 alt_id: CHEBI:470186 alt_id: CHEBI:885 def: "A dihydroxybenzoic acid that has formula C7H6O4." [] synonym: "2,3 DHB" RELATED [NIST Chemistry WebBook:] synonym: "2,3-DIHYDROXY-BENZOIC ACID" RELATED [PDBeChem:] synonym: "2,3-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxybenzoic acid" EXACT [ChEBI:] synonym: "2,3-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "2-pyrocatechuic acid" RELATED [ChemIDplus:] synonym: "3-hydroxysalicylic acid" RELATED [ChemIDplus:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "catechol-3-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "DOBK" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLDQAMYCGOIJDV-KZFATGLACE" RELATED InChIKey [ChEBI:] synonym: "o-pyrocatechuic acid" RELATED [ChemIDplus:] synonym: "OC(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "pyrocatechuic acid" RELATED [ChemIDplus:] xref: Beilstein:2209117 "Beilstein Registry Number" xref: ChemIDplus:303-38-8 "CAS Registry Number" xref: KEGG COMPOUND:303-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C00196 "KEGG COMPOUND" xref: NIST Chemistry WebBook:303-38-8 "CAS Registry Number" xref: PDBeChem:DBH "PDBeChem" is_a: CHEBI:23778 ! dihydroxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:36654 ! 2,3-dihydroxybenzoate [Term] id: CHEBI:18027 name: (-)-aristolochene alt_id: CHEBI:13855 alt_id: CHEBI:2824 def: "An aristolochene that has formula C15H24." [] synonym: "(-)-aristolochene" EXACT [UniProt:] synonym: "(1R,7R,8aS)-aristolochene" RELATED [ChEBI:] synonym: "(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "4betaH,5alpha-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Aristolochene" RELATED [ChemIDplus:] synonym: "Aristolochene" RELATED [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YONHOSLUBQJXPR-NFAWXSAZBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2249047 "Beilstein Registry Number" xref: Beilstein:3588802 "Beilstein Registry Number" xref: ChemIDplus:26620-71-3 "CAS Registry Number" xref: KEGG COMPOUND:C02004 "KEGG COMPOUND" is_a: CHEBI:36529 ! aristolochene relationship: is_enantiomer_of CHEBI:43445 ! (+)-aristolochene [Term] id: CHEBI:18029 name: dihydromacarpine alt_id: CHEBI:14156 alt_id: CHEBI:23753 alt_id: CHEBI:4571 synonym: "13,14-dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:] synonym: "13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "5,7-dimethoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12" RELATED SMILES [ChEBI:] synonym: "Dihydromacarpine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RTVFIUBAXAZKSU-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:77785-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C05316 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17101 ! macarpine [Term] id: CHEBI:18030 name: quercetin 3,4'-bissulfate alt_id: CHEBI:14994 alt_id: CHEBI:26476 alt_id: CHEBI:8700 def: "A quercetin bissulfate that has formula C15H10O13S2." [] synonym: "5,7-dihydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O13S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/f/h20,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUUFJLJGMRBUTO-ARKZRILECA" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O" RELATED SMILES [ChEBI:] synonym: "quercetin 3,4'-bis(hydrogen sulfate)" RELATED [ChEBI:] synonym: "Quercetin 3,4'-bissulfate" EXACT [KEGG COMPOUND:] synonym: "quercetin 3,4'-bissulfate" EXACT [UniProt:] xref: KEGG COMPOUND:C01156 "KEGG COMPOUND" is_a: CHEBI:26481 ! quercetin bissulfate [Term] id: CHEBI:18032 name: 4-amino-2-methyl-5-phosphomethylpyrimidine alt_id: CHEBI:11954 alt_id: CHEBI:11958 alt_id: CHEBI:1779 alt_id: CHEBI:20309 def: "A monoalkyl phosphate that has formula C6H10N3O4P." [] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-2-methyl-5-phosphomethylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "4-Amino-5-phosphomethyl-2-methylpyrimidine" RELATED [KEGG COMPOUND:] synonym: "4-amino-5-phosphomethyl-2-methylpyrimidine" RELATED [ChEBI:] synonym: "C6H10N3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/f/h10-11H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PKYFHKIYHBRTPI-HDVLKGMMCX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04556 "KEGG COMPOUND" is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:18033 name: 2-formylphenylformamide alt_id: CHEBI:1100 alt_id: CHEBI:11576 alt_id: CHEBI:19581 def: "A benzaldehyde that has formula C8H7NO2." [] synonym: "2-Formylaminobenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-formylphenylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)Nc1ccccc1C([H])=O" RELATED SMILES [ChEBI:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PVIMSPYDDGDCTG-BGGKNDAXCQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03574 "KEGG COMPOUND" is_a: CHEBI:22698 ! benzaldehydes [Term] id: CHEBI:18034 name: 4-fumarylacetoacetate(2-) alt_id: CHEBI:11988 alt_id: CHEBI:20368 synonym: "(2E)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "fumarylacetoacetate" RELATED [UM-BBD:] synonym: "InChI=1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+/fC8H6O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GACSIVHAIFQKTC-CGTUZVIRDS" RELATED InChIKey [ChEBI:] xref: ChEBI:C01061 "KEGG COMPOUND" xref: ChEBI:c0110 "UM-BBD compID" relationship: has_functional_parent CHEBI:36280 ! oct-2-enedioate relationship: is_conjugate_base_of CHEBI:30907 ! 4-fumarylacetoacetic acid [Term] id: CHEBI:18035 name: diglyceride alt_id: CHEBI:14135 alt_id: CHEBI:23653 alt_id: CHEBI:4481 synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "di-O-acylglycerols" RELATED [ChEBI:] synonym: "diacylglycerol" RELATED [UniProt:] synonym: "Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "diacylglycerols" RELATED [LIPID MAPS:] synonym: "Diglyceride" EXACT [KEGG COMPOUND:] synonym: "diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "diglycerides" RELATED [ChEBI:] xref: KEGG COMPOUND:C00165 "KEGG COMPOUND" xref: LIPID MAPS:LMGL0201 "LIPID MAPS class" is_a: CHEBI:47778 ! glyceride [Term] id: CHEBI:18036 name: triphosphate(5-) alt_id: CHEBI:5926 alt_id: CHEBI:9744 def: "A triphosphate ion that has formula O10P3." [] synonym: "[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "bis(tetraoxidophosphato)dioxidophosphate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "catena-triphosphate" RELATED [IUPAC:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5/fO10P3/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-UZJDXECHCW" RELATED InChIKey [ChEBI:] synonym: "Inorganic triphosphate" RELATED [KEGG COMPOUND:] synonym: "O10P3" RELATED FORMULA [ChEBI:] synonym: "P3O10(5-)" RELATED [IUPAC:] synonym: "Triphosphate" RELATED [KEGG COMPOUND:] synonym: "Tripolyphosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:14127-68-5 "CAS Registry Number" xref: Gmelin:28089 "Gmelin Registry Number" xref: Gmelin:4290 "Gmelin Registry Number" xref: KEGG COMPOUND:C00536 "KEGG COMPOUND" xref: KEGG COMPOUND:C03279 "KEGG COMPOUND" is_a: CHEBI:15266 ! triphosphate ion is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_base_of CHEBI:48316 ! triphosphate(4-) [Term] id: CHEBI:18037 name: 3-oxolauric acid alt_id: CHEBI:1635 alt_id: CHEBI:20168 def: "A 3-oxo monocarboxylic acid that has formula C12H22O3." [] synonym: "3-oxododecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxododecanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-oxododecanoic acid" RELATED [ChEBI:] synonym: "C12H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZHSPYMHDVROSM-YHMJCDSICG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02367 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060091 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30805 ! lauric acid relationship: is_conjugate_acid_of CHEBI:29743 ! 3-oxododecanoate [Term] id: CHEBI:18038 name: GDP-L-galactose alt_id: CHEBI:13336 alt_id: CHEBI:21163 alt_id: CHEBI:5222 def: "A GDP-galactose that has formula C16H25N5O16P2." [] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "GDP-L-galactose" EXACT [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1/f/h20,29,31H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-HCPOPNCODQ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02280 "KEGG COMPOUND" is_a: CHEBI:35245 ! GDP-galactose [Term] id: CHEBI:18039 name: N-phospho-L-lombricine alt_id: CHEBI:12613 alt_id: CHEBI:21781 def: "A phosphoramide that has formula C6H16N4O9P2." [] synonym: "C6H16N4O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m0/s1/f/h8-11,13-14,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QOYUHKALUMVCHB-MCRJEZATDZ" RELATED InChIKey [ChEBI:] synonym: "N-Phospho-L-lombricine" EXACT [KEGG COMPOUND:] synonym: "N-Phospholombricine" RELATED [KEGG COMPOUND:] synonym: "N-phosphonolombricine" RELATED [ChEBI:] synonym: "N-Phosphoryl lombricine" RELATED [ChEBI:] synonym: "N-Phosphoryllombricine" RELATED [ChemIDplus:] synonym: "N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-[hydroxy(2-{[imino(phosphonoamino)methyl]amino}ethoxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:25540-15-2 "CAS Registry Number" xref: KEGG COMPOUND:25540-15-2 "CAS Registry Number" xref: KEGG COMPOUND:C14178 "KEGG COMPOUND" is_a: CHEBI:17102 ! phosphoramide relationship: has_functional_parent CHEBI:16585 ! L-lombricine relationship: is_enantiomer_of CHEBI:35265 ! N-phospho-D-lombricine [Term] id: CHEBI:18040 name: erythro-5-hydroxy-L-lysine alt_id: CHEBI:12132 alt_id: CHEBI:20576 alt_id: CHEBI:43764 alt_id: CHEBI:585933 def: "A hydroxy-L-lysine that has formula C6H14N2O3." [] synonym: "(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-5-hydroxylysine" RELATED [ChEBI:] synonym: "5-HYDROXYLYSINE" RELATED [PDBeChem:] synonym: "alpha,epsilon-diamino-delta-hydroxycaproic acid" RELATED [ChEBI:] synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:] synonym: "erythro-5-Hydroxy-L-lysine" EXACT [ChemIDplus:] synonym: "InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSMODUONRAFBET-WWAHYGGVDS" RELATED InChIKey [ChEBI:] synonym: "L-normal-5-hydroxylysine" RELATED [ChEBI:] synonym: "NC[C@H](O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1190-94-9 "CAS Registry Number" xref: KEGG COMPOUND:C16741 "KEGG COMPOUND" xref: PDBeChem:LYZ "PDBeChem" is_a: CHEBI:24661 ! hydroxy-L-lysine [Term] id: CHEBI:18041 name: (S)-lactaldehyde alt_id: CHEBI:11064 alt_id: CHEBI:13130 alt_id: CHEBI:18782 alt_id: CHEBI:421 def: "A lactaldehyde that has formula C3H6O2." [] synonym: "(2S)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Lactaldehyde" EXACT [KEGG COMPOUND:] synonym: "(S)-lactaldehyde" EXACT [ChEBI:] synonym: "[H]C(=O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSABBBMNWQWLLU-VKHMYHEABI" RELATED InChIKey [ChEBI:] synonym: "L-2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "L-2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "L-Lactaldehyde" RELATED [KEGG COMPOUND:] synonym: "L-lactaldehyde" RELATED [ChEBI:] xref: KEGG COMPOUND:598-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C00424 "KEGG COMPOUND" is_a: CHEBI:18419 ! lactaldehyde [Term] id: CHEBI:18042 name: (S)-2,3-dihydrodipicolinic acid alt_id: CHEBI:878 def: "A 2,3-dihydrodipicolinic acid that has formula C7H7NO4." [] synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrodipicolinic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-RXAMRCBKDX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H]1CC=CC(=N1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03340 "KEGG COMPOUND" is_a: CHEBI:48052 ! 2,3-dihydrodipicolinic acid relationship: is_conjugate_acid_of CHEBI:30620 ! (S)-2,3-dihydrodipicolinate(2-) [Term] id: CHEBI:18043 name: ricinine alt_id: CHEBI:15052 alt_id: CHEBI:26574 alt_id: CHEBI:8853 def: "A pyridone that has formula C8H8N2O2." [] synonym: "1,2-dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile" RELATED [ChEBI:] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccn(C)c(=O)c1C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PETSAYFQSGAEQY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Ricinine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:524-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C01526 "KEGG COMPOUND" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:38183 ! pyridone [Term] id: CHEBI:18044 name: dialkyl ketone alt_id: CHEBI:14136 alt_id: CHEBI:23663 alt_id: CHEBI:4485 synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:] synonym: "COR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dialkyl ketone" EXACT [KEGG COMPOUND:] synonym: "dialkyl ketones" RELATED [ChEBI:] xref: KEGG COMPOUND:C02146 "KEGG COMPOUND" is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:18046 name: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:11966 alt_id: CHEBI:11968 alt_id: CHEBI:1793 alt_id: CHEBI:20325 def: "A carboxy-2-hydroxymuconate semialdehyde that has formula C7H6O6." [] synonym: "(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-4-carboxymuconate semialdehyde" RELATED [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [ChEBI:] synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "4-Carboxy-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YOMOLPRSDGXHCY-CMIKGJDQDO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C/C(=C\\C=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0192 "UM-BBD compID" xref: KEGG COMPOUND:28345-81-5 "CAS Registry Number" xref: KEGG COMPOUND:C04484 "KEGG COMPOUND" is_a: CHEBI:23022 ! carboxy-2-hydroxymuconate semialdehyde [Term] id: CHEBI:18047 name: dihydrolipoic acid alt_id: CHEBI:23752 alt_id: CHEBI:4569 alt_id: CHEBI:478903 def: "A sulfur-containing carboxylic acid that has formula C8H16O2S2." [] synonym: "6,8-Dihydrothioctic acid" RELATED [ChemIDplus:] synonym: "6,8-dimercaptooctanoic acid" RELATED [ChemIDplus:] synonym: "6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DHLA" RELATED [ChEBI:] synonym: "dihydro-alpha-lipoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dihydrolipoic acid" EXACT [KEGG COMPOUND:] synonym: "Dihydrothioctic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-BGGKNDAXCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] xref: Beilstein:1722777 "Beilstein Registry Number" xref: Beilstein:1763335 "Beilstein Registry Number" xref: ChemIDplus:462-20-4 "CAS Registry Number" xref: Gmelin:675796 "Gmelin Registry Number" xref: KEGG COMPOUND:462-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C02147 "KEGG COMPOUND" xref: NIST Chemistry WebBook:462-20-4 "CAS Registry Number" is_a: CHEBI:33576 ! sulfur-containing carboxylic acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid relationship: is_conjugate_acid_of CHEBI:30316 ! dihydrolipoate [Term] id: CHEBI:18048 name: DIMBOA alt_id: CHEBI:11442 alt_id: CHEBI:19354 alt_id: CHEBI:913 def: "A cyclic hydroxamic acid that has formula C9H9NO5." [] synonym: "2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one" RELATED [ChemIDplus:] synonym: "2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:] synonym: "C9H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2N(O)C(=O)C(O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GDNZNIJPBQATCZ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:1078658 "Beilstein Registry Number" xref: ChemIDplus:15893-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C04720 "KEGG COMPOUND" is_a: CHEBI:23445 ! cyclic hydroxamic acid is_a: CHEBI:36588 ! cyclic pseudoketone [Term] id: CHEBI:18049 name: piperidine alt_id: CHEBI:116444 alt_id: CHEBI:14841 alt_id: CHEBI:26146 alt_id: CHEBI:45123 alt_id: CHEBI:8238 def: "An azacycloalkane that has formula C5H11N." [] synonym: "Azacyclohexane" RELATED [KEGG COMPOUND:] synonym: "C1CCNCC1" RELATED SMILES [ChEBI:] synonym: "C5H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hexahydropyridine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NQRYJNQNLNOLGT-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "pip" RELATED [IUPAC:] synonym: "piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperidine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:110-89-4 "CAS Registry Number" xref: KEGG COMPOUND:C01746 "KEGG COMPOUND" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane [Term] id: CHEBI:18050 name: L-glutamine alt_id: CHEBI:13110 alt_id: CHEBI:185305 alt_id: CHEBI:21308 alt_id: CHEBI:42812 alt_id: CHEBI:6227 def: "A glutamine that has formula C5H10N2O3." [] synonym: "(2S)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "(2S)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "(S)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "GLUTAMINE" RELATED [PDBeChem:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-ISQTXBHGDW" RELATED InChIKey [ChEBI:] synonym: "L-(+)-glutamine" RELATED [ChemIDplus:] synonym: "L-2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "L-2-aminoglutaramic acid" RELATED [ChEBI:] synonym: "L-glutamic acid gamma-amide" RELATED [NIST Chemistry WebBook:] synonym: "L-Glutamin" RELATED [ChEBI:] synonym: "L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Glutamine" EXACT [KEGG COMPOUND:] synonym: "L-Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "N[C@@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Q" RELATED [ChEBI:] xref: ChemIDplus:1723797 "Beilstein Registry Number" xref: ChemIDplus:56-85-9 "CAS Registry Number" xref: Gmelin:3509 "Gmelin Registry Number" xref: KEGG COMPOUND:56-85-9 "CAS Registry Number" xref: KEGG COMPOUND:C00064 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-85-9 "CAS Registry Number" xref: PDBeChem:GLN_LFOH "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:28300 ! glutamine relationship: is_conjugate_acid_of CHEBI:32665 ! L-glutaminate relationship: is_conjugate_base_of CHEBI:32666 ! L-glutaminium relationship: is_enantiomer_of CHEBI:17061 ! D-glutamine [Term] id: CHEBI:18051 name: L-aspartic 4-semialdehyde alt_id: CHEBI:13087 alt_id: CHEBI:21245 alt_id: CHEBI:6194 def: "A semialdehyde that has formula C4H7NO3." [] synonym: "(2S)-2-amino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOSWPDPVFBCLSY-GFBCBKCJDC" RELATED InChIKey [ChEBI:] synonym: "L-Aspartic 4-semialdehyde" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00441 "KEGG COMPOUND" is_a: CHEBI:26643 ! semialdehyde relationship: is_conjugate_acid_of CHEBI:13086 ! L-aspartate 4-semialdehyde [Term] id: CHEBI:18052 name: loganate alt_id: CHEBI:14524 alt_id: CHEBI:25067 def: "A monocarboxylic acid anion that has formula C16H23O10." [] synonym: "(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C16H23O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1/fC16H23O10/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNNGEAWILNVFFD-ZVTRPSLYDZ" RELATED InChIKey [ChEBI:] xref: ChEBI:C01512 "KEGG COMPOUND" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30632 ! loganic acid [Term] id: CHEBI:18053 name: 1-aminocyclopropanecarboxylic acid alt_id: CHEBI:19027 alt_id: CHEBI:19028 alt_id: CHEBI:316121 alt_id: CHEBI:39590 alt_id: CHEBI:609 def: "An alpha-amino acid that has formula C4H7NO2." [] synonym: "1-aminocyclopropane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Aminocyclopropane-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1-AMINOCYCLOPROPANECARBOXYLIC ACID" EXACT [PDBeChem:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAJPWUMXBYXFCZ-BRMMOCHJCR" RELATED InChIKey [ChEBI:] synonym: "NC1(CC1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2076413 "Beilstein Registry Number" xref: ChemIDplus:22059-21-8 "CAS Registry Number" xref: Gmelin:362607 "Gmelin Registry Number" xref: KEGG COMPOUND:22059-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C01234 "KEGG COMPOUND" xref: PDBeChem:1AC "PDBeChem" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid relationship: is_conjugate_acid_of CHEBI:30526 ! 1-aminocyclopropanecarboxylate [Term] id: CHEBI:18054 name: diphthine alt_id: CHEBI:14182 alt_id: CHEBI:23841 alt_id: CHEBI:4644 def: "A histidine derivative that has formula C13H23N4O4." [] synonym: "(1R)-3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine" RELATED [ChEBI:] synonym: "C13H23N4O4" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Diphthine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10+/m0/s1/fC13H23N4O4/h15,18,20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQVLMCHMFGPMX-JQFKXTNHDF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:75645-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C01573 "KEGG COMPOUND" is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:18056 name: N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:12561 alt_id: CHEBI:21514 alt_id: CHEBI:7119 is_a: CHEBI:23073 ! glycopentaosylceramide [Term] id: CHEBI:18057 name: vellosimine alt_id: CHEBI:15305 alt_id: CHEBI:9942 def: "An aldehyde that has formula C19H20N2O." [] synonym: "[H]C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@]3([H])C[C@H]1\\C(CN23)=C/C" RELATED SMILES [ChEBI:] synonym: "C19H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHASSCPGKAMILD-GJKVQYCKBY" RELATED InChIKey [ChEBI:] synonym: "sarpagan-17-al" EXACT IUPAC_NAME [IUPAC:] synonym: "Vellosimine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:6874-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C11634 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde relationship: has_parent_hydride CHEBI:36312 ! sarpagan [Term] id: CHEBI:18058 name: oxamic acid alt_id: CHEBI:116932 alt_id: CHEBI:14708 alt_id: CHEBI:25740 alt_id: CHEBI:44589 alt_id: CHEBI:7818 def: "A dicarboxylic acid amide that has formula C2H3NO3." [] synonym: "amino(oxo)acetic acid" RELATED [ChEBI:] synonym: "C2H3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/f/h5H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SOWBFZRMHSNYGE-YPUDGCQOCP" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Oxalic monoamide" RELATED [KEGG COMPOUND:] synonym: "Oxamate" RELATED [KEGG COMPOUND:] synonym: "oxamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxamic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:471-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C01444 "KEGG COMPOUND" is_a: CHEBI:23690 ! dicarboxylic acid amide [Term] id: CHEBI:18059 name: lipid alt_id: CHEBI:14517 alt_id: CHEBI:25054 alt_id: CHEBI:6486 def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." [] synonym: "Lipid" EXACT [KEGG COMPOUND:] synonym: "lipid" EXACT [UniProt:] synonym: "lipids" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01356 "KEGG COMPOUND" is_a: CHEBI:33243 ! natural product [Term] id: CHEBI:18061 name: N(alpha)-acetylpeptide alt_id: CHEBI:12676 alt_id: CHEBI:7463 synonym: "C6H8N2O4R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC([*])C(=O)NC([*])C(O)=O" RELATED SMILES [ChEBI:] synonym: "N(alpha)-acetylpeptide" EXACT [UniProt:] synonym: "Nalpha-Acetylpeptide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03011 "KEGG COMPOUND" is_a: CHEBI:16670 ! peptide relationship: is_conjugate_acid_of CHEBI:58364 ! N(alpha)-acetylpeptide(1-) [Term] id: CHEBI:18062 name: 4-guanidinobutanamide alt_id: CHEBI:11990 alt_id: CHEBI:1833 alt_id: CHEBI:20371 def: "A butanamide that has formula C5H12N4O." [] synonym: "4-(carbamimidamido)butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Guanidinobutanamide" EXACT [KEGG COMPOUND:] synonym: "4-Guanidinobutyramide" RELATED [ChemIDplus:] synonym: "4-guanidobutanamide" RELATED [ChEBI:] synonym: "C5H12N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/f/h7,9H,6,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YHVFECVVGNXFKO-PWAVCGBUCE" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "Tiformin" RELATED [ChemIDplus:] xref: ChemIDplus:4210-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C03078 "KEGG COMPOUND" is_a: CHEBI:22965 ! butanamides is_a: CHEBI:24436 ! guanidines [Term] id: CHEBI:18063 name: 1-O-acyl-3-O-beta-D-galactosyl-sn-glycerol alt_id: CHEBI:10643 alt_id: CHEBI:12840 alt_id: CHEBI:26693 def: "An 2-monoglyceride having a beta-glactosyl residue at the 3-position." [] synonym: "(2R)-2-acyloxy-3-hydroxypropyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O9R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gal-beta1->3acyl1Gro" RELATED [KEGG COMPOUND:] synonym: "Galbeta1->3acyl1Gro" RELATED [KEGG COMPOUND:] synonym: "Monogalactosyl-monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "sn-3-D-Galactosyl-sn-2-acylglycerol" RELATED [KEGG COMPOUND:] synonym: "sn-3-D-galactosyl-sn-2-acylglycerol" RELATED [UniProt:] xref: KEGG COMPOUND:C04315 "KEGG COMPOUND" is_a: CHEBI:17389 ! 2-monoglyceride is_a: CHEBI:24168 ! galactosylglycerol [Term] id: CHEBI:18064 name: 3-hydroxy-2-methylpropanoic acid alt_id: CHEBI:1516 def: "A 3-hydroxy monocarboxylic acid that has formula C4H8O3." [] synonym: "3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyisobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXBTMSZEOQQDU-BRMMOCHJCO" RELATED InChIKey [ChEBI:] xref: Beilstein:1745484 "Beilstein Registry Number" xref: KEGG COMPOUND:2068-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C01188 "KEGG COMPOUND" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:11805 ! 3-hydroxy-2-methylpropanoate [Term] id: CHEBI:18065 name: deacetylcephalosporin C alt_id: CHEBI:14100 alt_id: CHEBI:23564 alt_id: CHEBI:4336 def: "A 3-hydroxymethylcephalosporin that has formula C14H19N3O7S." [] synonym: "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C14H19N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deacetylcephalosporin C" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1/f/h16,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWCFYHBHOFBVIV-FSRXTGOTDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1476-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C03112 "KEGG COMPOUND" is_a: CHEBI:47879 ! 3-hydroxymethylcephalosporin [Term] id: CHEBI:18066 name: UDP-D-glucose alt_id: CHEBI:13498 alt_id: CHEBI:13505 alt_id: CHEBI:22103 alt_id: CHEBI:27234 alt_id: CHEBI:9845 alt_id: CHEBI:9895 def: "A UDP-sugar that has formula C15H24N2O17P2." [] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-VPTGCHRBDV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "UDP-D-glucose" EXACT [KEGG COMPOUND:] synonym: "UDP-Glc" RELATED [JCBN:] synonym: "UDP-glucose" RELATED [KEGG COMPOUND:] synonym: "UDPglucose" RELATED [KEGG COMPOUND:] synonym: "Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate glucose" RELATED [KEGG COMPOUND:] synonym: "uridinediphosphoglucose" RELATED [JCBN:] xref: KEGG COMPOUND:133-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C00029 "KEGG COMPOUND" is_a: CHEBI:17297 ! UDP-sugar [Term] id: CHEBI:18067 name: phylloquinone alt_id: CHEBI:11611 alt_id: CHEBI:14833 alt_id: CHEBI:26105 alt_id: CHEBI:45148 alt_id: CHEBI:541571 alt_id: CHEBI:8181 def: "A member of the phylloquinones that has formula C31H46O2." [] synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "C31H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBWXNTAXLNYFJB-NKFFZRIABL" RELATED InChIKey [ChEBI:] synonym: "PHYLLOQUINONE" EXACT [PDBeChem:] synonym: "Phylloquinone" EXACT [KEGG COMPOUND:] synonym: "Phytonadione" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:84-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C02059 "KEGG COMPOUND" xref: PDBeChem:PQN "PDBeChem" is_a: CHEBI:26106 ! phylloquinones [Term] id: CHEBI:18069 name: 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid alt_id: CHEBI:11552 alt_id: CHEBI:11788 alt_id: CHEBI:1494 alt_id: CHEBI:20006 def: "A ketoaldonic acid phosphate that has formula C8H15O11P." [] synonym: "2-Dehydro-3-deoxy-D-octonate 8-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-octonate 8-phosphate" RELATED [ChEBI:] synonym: "3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Deoxy-D-manno-octulosonate 8-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-manno-octulosonate 8-phosphate" RELATED [ChEBI:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H15O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1/f/h14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTNBXJBOAIDPME-YRZSGGRIDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04478 "KEGG COMPOUND" is_a: CHEBI:24962 ! ketoaldonic acid phosphate [Term] id: CHEBI:18070 name: cytochrome c alt_id: CHEBI:14407 alt_id: CHEBI:38552 alt_id: CHEBI:4062 alt_id: CHEBI:5745 synonym: "c-type cytochrome" RELATED [ChEBI:] synonym: "Cytochrome C" EXACT [KEGG COMPOUND:] synonym: "Holocytochrome c" RELATED [KEGG COMPOUND:] synonym: "holocytochrome c" RELATED [UniProt:] xref: COMe:PRX000154 "COMe" xref: KEGG COMPOUND:9007-43-6 "CAS Registry Number" xref: KEGG COMPOUND:C00524 "KEGG COMPOUND" xref: KEGG COMPOUND:C02416 "KEGG COMPOUND" is_a: CHEBI:4056 ! cytochrome [Term] id: CHEBI:18071 name: (methylthio)acetate alt_id: CHEBI:12773 alt_id: CHEBI:22059 alt_id: CHEBI:44116 synonym: "(methylsulfanyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[METHYLTHIO]ACETATE" RELATED [PDBeChem:] synonym: "C3H5O2S" RELATED FORMULA [ChEBI:] synonym: "CSCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGTBAIVLETUVCG-OPIDORINCC" RELATED InChIKey [ChEBI:] xref: Beilstein:3661093 "Beilstein Registry Number" xref: Gmelin:323968 "Gmelin Registry Number" xref: PDBeChem:MTG "PDBeChem" relationship: has_functional_parent CHEBI:30066 ! thioglycolate(1-) relationship: is_conjugate_base_of CHEBI:47870 ! (methylthio)acetic acid [Term] id: CHEBI:18072 name: 5-hydroxyisouric acid alt_id: CHEBI:12137 alt_id: CHEBI:20588 alt_id: CHEBI:2074 def: "5,7-Dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group." [] synonym: "5-hydroxy-5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxyisourate" RELATED [KEGG COMPOUND:] synonym: "C5H4N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/f/h7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LTQYPAVLAYVKTK-XRCGAZDNCR" RELATED InChIKey [ChEBI:] synonym: "OC12NC(=O)NC1=NC(=O)NC2=O" RELATED SMILES [ChEBI:] xref: Beilstein:5949568 "Beilstein Registry Number" xref: KEGG COMPOUND:C11821 "KEGG COMPOUND" is_a: CHEBI:27226 ! uric acid relationship: has_functional_parent CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione relationship: is_conjugate_acid_of CHEBI:59562 ! 5-hydroxyisouric acid anion [Term] id: CHEBI:18075 name: dTDP alt_id: CHEBI:10500 alt_id: CHEBI:14077 alt_id: CHEBI:26998 alt_id: CHEBI:46061 alt_id: CHEBI:533402 def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H16N2O11P2." [] synonym: "2'-deoxyribosylthymine 5'-(trihydrogen diphosphate)" RELATED [ChEBI:] synonym: "C10H16N2O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "deoxy-TDP" RELATED [ChemIDplus:] synonym: "Deoxythymidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "dTDP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJLXYODCHAELLY-LJMMMCIGDR" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-diphosphate" RELATED [ChemIDplus:] synonym: "thymidine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "THYMIDINE-5'- DIPHOSPHATE" RELATED [PDBeChem:] xref: Beilstein:64132 "Beilstein Registry Number" xref: ChemIDplus:491-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C00363 "KEGG COMPOUND" xref: PDBeChem:TYD "PDBeChem" is_a: CHEBI:27001 ! thymidine phosphate is_a: CHEBI:37037 ! pyrimidine 2'-deoxyribonucleoside 5'-diphosphate [Term] id: CHEBI:18077 name: dTTP alt_id: CHEBI:10530 alt_id: CHEBI:14093 alt_id: CHEBI:27000 alt_id: CHEBI:422821 alt_id: CHEBI:46175 def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H17N2O14P3." [] synonym: "2'-deoxythymidine triphosphate" RELATED [ChemIDplus:] synonym: "5'-TTP" RELATED [ChemIDplus:] synonym: "C10H17N2O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "deoxy-TTP" RELATED [ChemIDplus:] synonym: "Deoxythymidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxythymidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "dThd5'PPP" RELATED [CBN:] synonym: "dTTP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=NHVNXKFIZYSCEB-WOJATLCADV" RELATED InChIKey [ChEBI:] synonym: "pppdT" RELATED [CBN:] synonym: "thymidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "THYMIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "TTP" RELATED [KEGG COMPOUND:] xref: Beilstein:71453 "Beilstein Registry Number" xref: ChemIDplus:365-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C00459 "KEGG COMPOUND" xref: PDBeChem:TTP "PDBeChem" is_a: CHEBI:27001 ! thymidine phosphate is_a: CHEBI:37043 ! pyrimidine 2'-deoxyribonucleoside 5'-triphosphate relationship: is_conjugate_acid_of CHEBI:37568 ! dTTP(4-) [Term] id: CHEBI:18078 name: 2-dehydro-3-deoxy-L-rhamnonic acid alt_id: CHEBI:1064 alt_id: CHEBI:11558 alt_id: CHEBI:19537 def: "A rhamnonic acid that has formula C6H10O5." [] synonym: "2-dehydro-3,6-dideoxy-L-mannonate" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-L-rhamnonate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-L-rhamnonate" RELATED [ChEBI:] synonym: "3,6-dideoxy-L-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(O)[C@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4+/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-XBDDXMRHDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03979 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33781 ! rhamnonic acids relationship: has_functional_parent CHEBI:21376 ! rhamnonic acid [Term] id: CHEBI:1808 name: (4-chlorophenoxy)acetic acid alt_id: CHEBI:395656 def: "A chlorophenoxyacetic acid that has formula C8H7ClO3." [] synonym: "(4-chlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-chlorophenoxy)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorophenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "4-chlorophenoxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "4-CPA" RELATED [KEGG COMPOUND:] synonym: "4-CPA" RELATED [ChemIDplus:] synonym: "C8H7ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SODPIMGUZLOIPE-KZFATGLACE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "para-chlorophenoxyacetic acid" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1211804 "Beilstein Registry Number" xref: ChemIDplus:122-88-3 "CAS Registry Number" xref: Gmelin:397082 "Gmelin Registry Number" xref: KEGG COMPOUND:122-88-3 "CAS Registry Number" xref: KEGG COMPOUND:C07088 "KEGG COMPOUND" xref: NIST Chemistry WebBook:122-88-3 "CAS Registry Number" is_a: CHEBI:23152 ! chlorophenoxyacetic acid relationship: is_conjugate_acid_of CHEBI:28739 ! (4-chlorophenoxy)acetate [Term] id: CHEBI:18080 name: 5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:11450 alt_id: CHEBI:12150 alt_id: CHEBI:19379 alt_id: CHEBI:934 def: "A 5-oxo-2-furylacetic acid that has formula C6H6O4." [] synonym: "(5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-2,5-dihydrofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxymethyl-4-hydroxyisocrotonolactone" RELATED [KEGG COMPOUND:] synonym: "5-Oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-QDQILVOLCY" RELATED InChIKey [ChEBI:] synonym: "Muconolactone" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CC1OC(=O)C=C1" RELATED SMILES [ChEBI:] xref: Beilstein:114448 "Beilstein Registry Number" xref: Beilstein:81229 "Beilstein Registry Number" xref: ChemIDplus:6666-46-2 "CAS Registry Number" xref: KEGG COMPOUND:6666-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C04105 "KEGG COMPOUND" is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid [Term] id: CHEBI:18081 name: 3-hexaprenyl-4,5-dihydroxybenzoic acid alt_id: CHEBI:11798 alt_id: CHEBI:1509 alt_id: CHEBI:20027 def: "A dihydroxybenzoic acid that has formula C37H54O4." [] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hexaprenyl-4,5-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3-hexaprenyl-4,5-dihydroxybenzoic acid" EXACT [UniProt:] synonym: "C37H54O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+/f/h40H" RELATED InChI [ChEBI:] synonym: "InChIKey=VEPICJBQCOUQPI-JZOJTDDPDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05200 "KEGG COMPOUND" is_a: CHEBI:23778 ! dihydroxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:18082 name: 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose alt_id: CHEBI:11132 alt_id: CHEBI:18854 alt_id: CHEBI:446282 alt_id: CHEBI:477 alt_id: CHEBI:605310 def: "A galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions." [] synonym: "1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "1,2,3,4,6-Pgg" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate)" RELATED [ChemIDplus:] synonym: "C41H32O26" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYNZEYHSMRWBK-NIKIMHBIBJ" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Pentagalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:] xref: Beilstein:79674 "Beilstein Registry Number" xref: ChemIDplus:14937-32-7 "CAS Registry Number" xref: KEGG COMPOUND:14937-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C04576 "KEGG COMPOUND" is_a: CHEBI:24183 ! galloyl beta-D-glucose [Term] id: CHEBI:18083 name: 1-methyladenine alt_id: CHEBI:11265 alt_id: CHEBI:21802 alt_id: CHEBI:642 def: "A methyladenine that has formula C6H7N5." [] synonym: "1-methyl-1,9-dihydro-6H-purin-6-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyladenine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc2[nH]cnc2c1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SATCOUWSAZBIJO-BGGKNDAXCV" RELATED InChIKey [ChEBI:] synonym: "N1-methyladenine" RELATED [ChEBI:] xref: KEGG COMPOUND:5142-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C02216 "KEGG COMPOUND" is_a: CHEBI:25272 ! methyladenine [Term] id: CHEBI:18084 name: testololactone alt_id: CHEBI:11866 alt_id: CHEBI:15213 alt_id: CHEBI:1620 alt_id: CHEBI:20148 alt_id: CHEBI:26882 def: "A seco-androstane that has formula C19H26O3." [] synonym: "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione" RELATED [IUPAC:] synonym: "17a-oxa-D-homoandrost-4-ene-3,17-dione" RELATED [ChemIDplus:] synonym: "3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone" RELATED [KEGG COMPOUND:] synonym: "3-oxo-13,17-secoandrost-4-eno-17,13-alpha-lactone" RELATED [ChEBI:] synonym: "3-oxo-13,17-secoandrost-4-eno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-homo-17a-oxaandrost-4-ene-3,17-dione" RELATED [ChemIDplus:] synonym: "hydrotestolactone" RELATED [ChemIDplus:] synonym: "InChI=1/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNIXJDVUMXTEKX-DZBHQSCQBI" RELATED InChIKey [ChEBI:] synonym: "Testololactone" EXACT [KEGG COMPOUND:] xref: Beilstein:34272 "Beilstein Registry Number" xref: ChemIDplus:4416-57-3 "CAS Registry Number" xref: KEGG COMPOUND:4416-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C04676 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020061 "LIPID MAPS instance" is_a: CHEBI:26616 ! seco-androstane is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:47788 ! 3-oxo steroid [Term] id: CHEBI:180847 name: (S)-nomifensine def: "The S enantiomer of nomifensine." [] synonym: "(-)-Nomifensine" RELATED [ChemIDplus:] synonym: "(-)-Nomiphensine" RELATED [ChemIDplus:] synonym: "(4S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1,2,3,4-tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine" RELATED [ChEBI:] synonym: "(S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" RELATED [ChEMBL:] synonym: "C16H18N2" RELATED FORMULA [ChEBI:] synonym: "CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPANQJNYNUNES-AWEZNQCLBL" RELATED InChIKey [ChEBI:] synonym: "nomifensine (S)" RELATED [ChEBI:] xref: Beilstein:3593188 "Beilstein Registry Number" xref: ChemIDplus:89664-18-6 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" is_a: CHEBI:116225 ! nomifensine relationship: is_enantiomer_of CHEBI:521391 ! (R)-nomifensine [Term] id: CHEBI:18085 name: glycosaminoglycan alt_id: CHEBI:14361 alt_id: CHEBI:24398 alt_id: CHEBI:5495 def: "Any polysaccharide containing a substantial proportion of aminomonosaccharide residues." [] synonym: "glicosaminoglicano" RELATED [IUPAC:] synonym: "glycosaminoglycan" EXACT IUPAC_NAME [IUPAC:] synonym: "glycosaminoglycan" EXACT [UniProt:] synonym: "Glycosaminoglycan" EXACT [KEGG COMPOUND:] synonym: "glycosaminoglycane" RELATED [IUPAC:] synonym: "glycosaminoglycans" RELATED [ChEBI:] synonym: "Glykosaminoglykan" RELATED [ChEBI:] xref: KEGG COMPOUND:C02545 "KEGG COMPOUND" is_a: CHEBI:22506 ! aminoglycan [Term] id: CHEBI:18086 name: indol-3-ylacetaldehyde alt_id: CHEBI:11477 alt_id: CHEBI:14445 alt_id: CHEBI:24798 alt_id: CHEBI:5902 def: "An indoleacetaldehyde that has formula C10H9NO." [] synonym: "1H-indol-3-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Indole-3-acetaldehyde" RELATED [ChemIDplus:] synonym: "2-(Indol-3-yl)acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHOOUMGHGSPMGR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Indole-3-acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Indoleacetaldehyde" RELATED [KEGG COMPOUND:] xref: Beilstein:121586 "Beilstein Registry Number" xref: ChemIDplus:2591-98-2 "CAS Registry Number" xref: KEGG COMPOUND:2591-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C00637 "KEGG COMPOUND" is_a: CHEBI:24823 ! indoleacetaldehyde [Term] id: CHEBI:18087 name: myo-inositol polyphosphate alt_id: CHEBI:10604 alt_id: CHEBI:12833 synonym: "myo-inositol polyphosphate" EXACT [UniProt:] synonym: "myo-Inositol polyphosphate" EXACT [KEGG COMPOUND:] synonym: "myo-inositol polyphosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C11525 "KEGG COMPOUND" is_a: CHEBI:25448 ! myo-inositol phosphate [Term] id: CHEBI:18088 name: formononetin alt_id: CHEBI:14279 alt_id: CHEBI:24086 alt_id: CHEBI:491222 alt_id: CHEBI:5146 def: "A methoxyisoflavone that has formula C16H12O4." [] synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one" RELATED [ChEBI:] synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "Formononetin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKQYGTCOTHHOMP-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:485-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C00858 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone is_a: CHEBI:38756 ! methoxyisoflavone [Term] id: CHEBI:18089 name: N-benzoylglycine alt_id: CHEBI:103963 alt_id: CHEBI:12492 alt_id: CHEBI:14400 alt_id: CHEBI:24595 alt_id: CHEBI:5725 def: "A glycine derivative that has formula C9H9NO3." [] synonym: "Benzoylaminoacetic acid" RELATED [KEGG COMPOUND:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hippurate" RELATED [KEGG COMPOUND:] synonym: "Hippuric acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIAFMBKCNZACKA-PZWAIHAUCK" RELATED InChIKey [ChEBI:] synonym: "N-benzoylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoylglycine" EXACT [KEGG COMPOUND:] synonym: "N-benzoylglycine" EXACT [ChEBI:] synonym: "OC(=O)CNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:495-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C01586 "KEGG COMPOUND" is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:18090 name: 3-aminopropanal alt_id: CHEBI:11758 alt_id: CHEBI:1455 alt_id: CHEBI:19966 def: "A propanal that has formula C3H7NO." [] synonym: "3-aminopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminopropanal" EXACT [KEGG COMPOUND:] synonym: "3-Aminopropionaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)CCN" RELATED SMILES [ChEBI:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PCXDJQZLDDHMGX-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1738024 "Beilstein Registry Number" xref: ChemIDplus:352-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C02229 "KEGG COMPOUND" is_a: CHEBI:26282 ! propanals [Term] id: CHEBI:18091 name: asparagusic acid alt_id: CHEBI:22657 alt_id: CHEBI:2876 def: "A dithiolanecarboxylic acid that has formula C4H6O2S2." [] synonym: "1,2-dithiolane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Asparagusate" RELATED [KEGG COMPOUND:] synonym: "asparagusic acid" EXACT [ChemIDplus:] synonym: "C4H6O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGMEFRECNWRJC-JSWHHWTPCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CSSC1" RELATED SMILES [ChEBI:] xref: Beilstein:112178 "Beilstein Registry Number" xref: ChemIDplus:2224-02-4 "CAS Registry Number" xref: KEGG COMPOUND:2224-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C01892 "KEGG COMPOUND" is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:38336 ! dithiolanecarboxylic acid is_a: CHEBI:39192 ! dithiolanes relationship: has_parent_hydride CHEBI:38226 ! 1,2-dithiolane relationship: is_conjugate_acid_of CHEBI:13862 ! asparagusate [Term] id: CHEBI:18092 name: 8'-apo-beta-carotenol alt_id: CHEBI:12264 alt_id: CHEBI:20804 alt_id: CHEBI:2298 def: "An apo carotenoid triterpenoid that has formula C30H42O." [] synonym: "8'-apo-beta-caroten-8'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "8'-apo-beta-carotenol" EXACT [ChEBI:] synonym: "8'-apo-beta-Carotenol" EXACT [KEGG COMPOUND:] synonym: "C30H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=YKSARTKNUYWHKA-DOKBYWHIBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2482406 "Beilstein Registry Number" xref: KEGG COMPOUND:C06733 "KEGG COMPOUND" is_a: CHEBI:36783 ! apo carotenoid triterpenoid [Term] id: CHEBI:18093 name: 17,21-dihydroxy-5beta-pregnane-3,11,20-trione alt_id: CHEBI:11927 alt_id: CHEBI:1753 alt_id: CHEBI:20277 alt_id: CHEBI:785 def: "A 4,5-dihydrocortisone that has formula C21H30O5." [] synonym: "17,21-dihydroxy-5beta-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "4,5beta-dihydrocortisone" RELATED [ChEBI:] synonym: "4,5beta-Dihydrocortisone" RELATED [KEGG COMPOUND:] synonym: "5-dihydrocortisone" RELATED [ChemIDplus:] synonym: "5beta-Pregnane-17alpha,21-diol-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLWEYIBFOLMEM-FNLRALKVBC" RELATED InChIKey [ChEBI:] xref: Beilstein:3222844 "Beilstein Registry Number" xref: ChemIDplus:68-54-2 "CAS Registry Number" xref: KEGG COMPOUND:68-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C05469 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030095 "LIPID MAPS instance" is_a: CHEBI:23736 ! 4,5-dihydrocortisone [Term] id: CHEBI:18094 name: 1,4-dihydroxy-2-naphthoic acid alt_id: CHEBI:18933 alt_id: CHEBI:539 def: "A dihydroxy monocarboxylic acid that has formula C11H8O4." [] synonym: "1,4-Dihydroxy-2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "1,4-dihydroxynaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O4" RELATED FORMULA [ChEBI:] synonym: "C11H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VOJUXHHACRXLTD-YHMJCDSICE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] xref: Beilstein:2111226 "Beilstein Registry Number" xref: ChemIDplus:31519-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C03657 "KEGG COMPOUND" is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36106 ! 2-naphthoic acid relationship: is_conjugate_acid_of CHEBI:11173 ! 1,4-dihydroxy-2-naphthoate [Term] id: CHEBI:18095 name: trans-4-hydroxy-L-proline alt_id: CHEBI:10714 alt_id: CHEBI:12864 alt_id: CHEBI:27060 alt_id: CHEBI:383753 def: "A 4-hydroxyproline that has formula C5H9NO3." [] synonym: "(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid" RELATED [ChEBI:] synonym: "(4R)-4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxyproline" RELATED [ChemIDplus:] synonym: "Hypro" RELATED [ChemIDplus:] synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-FJFIVYRMDE" RELATED InChIKey [ChEBI:] synonym: "L-4-Hydroxyproline" RELATED [ChemIDplus:] synonym: "L-threo-4-hydroxyproline" RELATED [ChEBI:] synonym: "O[C@H]1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Oxaceprol" RELATED [ChemIDplus:] synonym: "trans-4-hydroxy-L-proline" EXACT [ChEBI:] synonym: "trans-4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:51-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C01157 "KEGG COMPOUND" is_a: CHEBI:20392 ! 4-hydroxyproline [Term] id: CHEBI:18097 name: ferricytochrome b5 alt_id: CHEBI:14238 alt_id: CHEBI:14243 alt_id: CHEBI:5025 synonym: "Ferricytochrome b5" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00996 "KEGG COMPOUND" is_a: CHEBI:38553 ! cytochrome b5 is_a: CHEBI:5022 ! ferricytochrome b [Term] id: CHEBI:18098 name: CMP-N-glycoloyl-beta-neuraminic acid alt_id: CHEBI:13278 alt_id: CHEBI:13280 alt_id: CHEBI:20877 alt_id: CHEBI:3280 def: "A CMP-N-acyl-beta-neuraminic acid that has formula C20H31N4O17P." [] synonym: "[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C20H31N4O17P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CMP-N-glycoloylneuraminate" RELATED [KEGG COMPOUND:] synonym: "CMP-N-glycolylneuraminate" RELATED [KEGG COMPOUND:] synonym: "CMP-NeuNGc" RELATED [KEGG COMPOUND:] synonym: "cytidine 5'-[3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1/f/h23,33,36H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HOEWKBQADMRCLO-LEABGISUDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:7789465 "Beilstein Registry Number" xref: KEGG COMPOUND:C03691 "KEGG COMPOUND" is_a: CHEBI:16788 ! CMP-N-acyl-beta-neuraminic acid [Term] id: CHEBI:18099 name: cyclohexanol alt_id: CHEBI:14051 alt_id: CHEBI:142574 alt_id: CHEBI:23471 alt_id: CHEBI:4013 alt_id: CHEBI:41739 def: "A member of the cyclohexanols that has formula C6H12O." [] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyclohexan-1-ol" RELATED [KEGG COMPOUND:] synonym: "cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexanol" EXACT [KEGG COMPOUND:] synonym: "Hexahydrophenol" RELATED [KEGG COMPOUND:] synonym: "Hexalin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPXRVTGHNJAIIH-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "OC1CCCCC1" RELATED SMILES [ChEBI:] xref: ChEBI:c0175 "UM-BBD compID" xref: KEGG COMPOUND:108-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C00854 "KEGG COMPOUND" is_a: CHEBI:23480 ! cyclohexanols [Term] id: CHEBI:18100 name: multi-methyl-branched acyl-CoA alt_id: CHEBI:14625 alt_id: CHEBI:25428 alt_id: CHEBI:7019 is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:18101 name: 4-hydroxyphenylacetic acid alt_id: CHEBI:12014 alt_id: CHEBI:1874 alt_id: CHEBI:20419 alt_id: CHEBI:40091 synonym: "(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetic acid" EXACT [KEGG COMPOUND:] synonym: "4-hydroxyphenylacetic acid" EXACT [UniProt:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQXPVVBIMDBYFF-KZFATGLACR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: ChEBI:c0271 "UM-BBD compID" xref: KEGG COMPOUND:156-38-7 "CAS Registry Number" xref: KEGG COMPOUND:C00642 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:48999 ! 4-hydroxyphenylacetate [Term] id: CHEBI:18102 name: L-octanoylcarnitine alt_id: CHEBI:13147 alt_id: CHEBI:21366 alt_id: CHEBI:6279 def: "A O-acylcarnitine that has formula C15H29NO4." [] synonym: "(3S)-3-octanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H29NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXTATJFJDMJMIY-ZDUSSCGKBS" RELATED InChIKey [ChEBI:] synonym: "L-octanoyl-L-carnitine" RELATED [ChEBI:] synonym: "L-Octanoylcarnitine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02838 "KEGG COMPOUND" is_a: CHEBI:17387 ! O-acylcarnitine [Term] id: CHEBI:18103 name: L-tyrosine methyl ester 4-sulfate alt_id: CHEBI:13183 alt_id: CHEBI:21414 alt_id: CHEBI:6315 def: "A L-tyrosyl ester that has formula C10H13NO6S." [] synonym: "C10H13NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VBDFIILFQPTRLI-IIRYSFAPDP" RELATED InChIKey [ChEBI:] synonym: "L-Tyrosine methyl ester 4-sulfate" EXACT [KEGG COMPOUND:] synonym: "methyl O-sulfo-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04201 "KEGG COMPOUND" is_a: CHEBI:21415 ! L-tyrosyl ester is_a: CHEBI:37862 ! O-sulfoamino acid [Term] id: CHEBI:18104 name: 2-dehydro-3-deoxy-D-fuconic acid alt_id: CHEBI:1055 alt_id: CHEBI:11546 alt_id: CHEBI:19526 def: "A fuconic acid that has formula C6H10O5." [] synonym: "2-Dehydro-3-deoxy-D-fuconate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [ChEBI:] synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [UniProt:] synonym: "3,6-dideoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-KYXHVWKMDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06159 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33756 ! fuconic acids relationship: has_functional_parent CHEBI:16824 ! D-fuconic acid [Term] id: CHEBI:18105 name: D-fructose 1-phosphate alt_id: CHEBI:12925 alt_id: CHEBI:20932 alt_id: CHEBI:4121 alt_id: CHEBI:5173 def: "A ketohexose monophosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-D-fructose" RELATED [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-fructose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fructose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKLLSNQJRLJIGT-GAOLXTOMDW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15978-08-2 "CAS Registry Number" xref: KEGG COMPOUND:15978-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C01094 "KEGG COMPOUND" is_a: CHEBI:24971 ! ketohexose monophosphate relationship: has_functional_parent CHEBI:15824 ! D-fructose [Term] id: CHEBI:18106 name: deacetylipecoside alt_id: CHEBI:14101 alt_id: CHEBI:23565 alt_id: CHEBI:4337 def: "An isoquinoline alkaloid that has formula C25H33NO11." [] synonym: "[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12" RELATED SMILES [ChEBI:] synonym: "C25H33NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deacetylipecoside" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTAVTRZTGFLKSC-MDXCLUIBBA" RELATED InChIKey [ChEBI:] synonym: "methyl (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C07307 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:18107 name: xanthosine alt_id: CHEBI:10066 alt_id: CHEBI:15323 alt_id: CHEBI:27327 def: "A member of the xanthosines that has formula C10H12N4O6." [] synonym: "9-beta-D-ribofuranosyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [ChEBI:] synonym: "C10H12N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBORTCNDUKBEOP-BIYARJHMDB" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "xanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthosine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:146-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C01762 "KEGG COMPOUND" is_a: CHEBI:48136 ! xanthosines [Term] id: CHEBI:18110 name: 3-phosphonatooxypyruvate(3-) alt_id: CHEBI:11883 alt_id: CHEBI:11884 alt_id: CHEBI:20191 def: "A carboxyalkyl phosphate that has formula C3H2O7P." [] synonym: "2-oxo-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H2O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O7P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFLUCDOSQPJJBE-AGIIQXPICZ" RELATED InChIKey [ChEBI:] xref: ChEBI:C03232 "KEGG COMPOUND" is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: has_functional_parent CHEBI:15361 ! pyruvate [Term] id: CHEBI:18111 name: ribosomal RNA alt_id: CHEBI:10636 alt_id: CHEBI:15010 def: "RNA molecules which are essential structural and functional components of ribosomes, the subcellular units responsible for protein synthesis." [] synonym: "C15H25O16P2R3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ribosomal RNA" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribosomal RNA" EXACT [KEGG COMPOUND:] synonym: "rRNA" RELATED [KEGG COMPOUND:] synonym: "rRNA" RELATED [UniProt:] is_a: CHEBI:33697 ! ribonucleic acid [Term] id: CHEBI:18112 name: 2-aminophenol alt_id: CHEBI:1023 alt_id: CHEBI:11527 alt_id: CHEBI:135130 alt_id: CHEBI:19476 alt_id: CHEBI:39779 def: "The one of three amino derivatives of phenol which has the single amino substituent located ortho to the phenolic -OH group." [] synonym: "2-Aminobenzenol" RELATED [KEGG COMPOUND:] synonym: "2-aminophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINOPHENOL" EXACT [PDBeChem:] synonym: "2-Aminophenol" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxyaniline" RELATED [KEGG COMPOUND:] synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAWCLOXVUBKRW-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "o-Aminophenol" RELATED [KEGG COMPOUND:] synonym: "o-hydroxyaniline" RELATED [NIST Chemistry WebBook:] xref: ChEBI:c0316 "UM-BBD compID" xref: ChemIDplus:95-55-6 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:1395635 "PubMed citation" xref: Gmelin:26978 "Gmelin Registry Number" xref: Gmelin:606075 "Gmelin Registry Number" xref: KEGG COMPOUND:95-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C01987 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-55-6 "CAS Registry Number" xref: PDBeChem:2AF "PDBeChem" is_a: CHEBI:28829 ! aminophenol [Term] id: CHEBI:18113 name: D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine alt_id: CHEBI:12945 alt_id: CHEBI:20968 alt_id: CHEBI:4147 def: "A galactosamine oligosaccharide that has formula C14H25NO11." [] synonym: "2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactosyl-3-N-acetyl-beta-D-galactosamine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14u/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-MUZJFVKNDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04610 "KEGG COMPOUND" is_a: CHEBI:22480 ! amino disaccharide is_a: CHEBI:22484 ! galactosamine oligosaccharide [Term] id: CHEBI:18115 name: 4-hydroxymandelonitrile alt_id: CHEBI:12009 alt_id: CHEBI:1870 def: "A phenol that has formula C8H7NO2." [] synonym: "4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOOOPXDSCKBLFG-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "OC(C#N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00650 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:16910 ! mandelonitrile [Term] id: CHEBI:18116 name: pseudouridine 5'-phosphate alt_id: CHEBI:14965 alt_id: CHEBI:26365 alt_id: CHEBI:8611 def: "A C-nucleoside phosphate that has formula C9H13N2O9P." [] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol" RELATED [ChEBI:] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1/f/h10-11,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=MOBMOJGXNHLLIR-UVPJAHCXDR" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Pseudouridine 5'-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1157-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C01168 "KEGG COMPOUND" is_a: CHEBI:37040 ! C-nucleoside phosphate relationship: has_functional_parent CHEBI:17802 ! pseudouridine [Term] id: CHEBI:18117 name: 3-ADP-2-phosphoglyceric acid alt_id: CHEBI:11732 alt_id: CHEBI:1433 alt_id: CHEBI:19936 def: "A 3-ADP-glyceric acid that has formula C13H20N5O16P3." [] synonym: "3-(ADP)-2-phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "3-ADP-2-phosphoglyceric acid" EXACT [UniProt:] synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20N5O16P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1/f/h21,23-24,26,28H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEVPPRBJBZTAF-NGJRGALMDG" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03673 "KEGG COMPOUND" is_a: CHEBI:16515 ! 3-ADP-glyceric acid relationship: has_functional_parent CHEBI:33508 ! glyceric acid [Term] id: CHEBI:18118 name: L-xylono-1,4-lactone alt_id: CHEBI:13188 alt_id: CHEBI:21422 alt_id: CHEBI:6324 def: "A xylonolactone that has formula C5H8O5." [] synonym: "(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUOKHACJLGPRHD-NUNKFHFFBN" RELATED InChIKey [ChEBI:] synonym: "L-xylono-1,4-lactone" EXACT [IUPAC:] synonym: "L-Xylono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02994 "KEGG COMPOUND" is_a: CHEBI:27347 ! xylonolactone relationship: has_functional_parent CHEBI:48092 ! L-xylonic acid [Term] id: CHEBI:18119 name: ethyl 3-oxohexanoate alt_id: CHEBI:14227 alt_id: CHEBI:23988 alt_id: CHEBI:4894 def: "A fatty acid ester that has formula C8H14O3." [] synonym: "C8H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "ethyl 3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl 3-oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "Ethyl butyrylacetate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQWWVLVLVYYYDT-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3249-68-1 "CAS Registry Number" xref: KEGG COMPOUND:C02975 "KEGG COMPOUND" is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:28422 ! 3-oxohexanoic acid [Term] id: CHEBI:18120 name: 5-aminopentanamide alt_id: CHEBI:12110 alt_id: CHEBI:2036 alt_id: CHEBI:20548 def: "A fatty amide that has formula C5H12N2O." [] synonym: "5-aminopentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Aminopentanamide" EXACT [KEGG COMPOUND:] synonym: "5-aminovaleramide" RELATED [ChEBI:] synonym: "5-aminovaleric acid amide" RELATED [ChEBI:] synonym: "C5H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/f/h7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTIAVLWNTIXJDO-IAUQMDSZCF" RELATED InChIKey [ChEBI:] synonym: "NCCCCC(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:13023-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C00990 "KEGG COMPOUND" is_a: CHEBI:29348 ! fatty amide [Term] id: CHEBI:18123 name: N-methylnicotinate alt_id: CHEBI:12522 alt_id: CHEBI:19067 alt_id: CHEBI:361381 alt_id: CHEBI:7320 def: "An iminium betaine that has formula C7H7NO2." [] synonym: "1-methylnicotinate" RELATED [ChEBI:] synonym: "1-Methylpyridinio-3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1-methylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Betaine nicotinate" RELATED [KEGG COMPOUND:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Caffearin" RELATED [KEGG COMPOUND:] synonym: "Gynesine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWNNZCOKKKDOPX-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N-Methylnicotinate" EXACT [KEGG COMPOUND:] synonym: "Trigenelline" RELATED [KEGG COMPOUND:] synonym: "Trigonelline" RELATED [KEGG COMPOUND:] xref: ChemIDplus:3905114 "Beilstein Registry Number" xref: ChemIDplus:535-83-1 "CAS Registry Number" xref: KEGG COMPOUND:535-83-1 "CAS Registry Number" xref: KEGG COMPOUND:C01004 "KEGG COMPOUND" is_a: CHEBI:35285 ! iminium betaine relationship: has_functional_parent CHEBI:32544 ! nicotinate relationship: is_conjugate_base_of CHEBI:50521 ! N-methylnicotinic acid [Term] id: CHEBI:18124 name: phosphonoacetaldehyde alt_id: CHEBI:11653 alt_id: CHEBI:14823 alt_id: CHEBI:26070 alt_id: CHEBI:8155 synonym: "(2-oxoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phosphonoacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C2H5O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEMKIGUKNDOZEG-NUMVZRSTCF" RELATED InChIKey [ChEBI:] synonym: "Phosphonoacetaldehyde" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03167 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15343 ! acetaldehyde relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:18125 name: trans-2-coumaric acid alt_id: CHEBI:1047 alt_id: CHEBI:11541 alt_id: CHEBI:180521 alt_id: CHEBI:19516 alt_id: CHEBI:27048 alt_id: CHEBI:39811 def: "A 2-coumaric acid that has formula C9H8O3." [] synonym: "(2E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID" RELATED [PDBeChem:] synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-o-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "2-Coumarate" RELATED [KEGG COMPOUND:] synonym: "2-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-DIXMMYSDDA" RELATED InChIKey [ChEBI:] synonym: "o-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "o-hydroxy-trans-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)\\C=C\\c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "trans-2-Hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "trans-2-Hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "trans-o-hydroxycinnamic acid" RELATED [ChemIDplus:] xref: ChemIDplus:1100900 "Beilstein Registry Number" xref: ChemIDplus:614-60-8 "CAS Registry Number" xref: Gmelin:1319861 "Gmelin Registry Number" xref: KEGG COMPOUND:583-17-5 "CAS Registry Number" xref: KEGG COMPOUND:614-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C01772 "KEGG COMPOUND" xref: NIST Chemistry WebBook:614-60-8 "CAS Registry Number" xref: PDBeChem:2HC "PDBeChem" is_a: CHEBI:18176 ! 2-coumaric acid relationship: is_conjugate_acid_of CHEBI:12875 ! trans-2-coumarate [Term] id: CHEBI:18127 name: cadaverine alt_id: CHEBI:13928 alt_id: CHEBI:22974 alt_id: CHEBI:295271 alt_id: CHEBI:3288 alt_id: CHEBI:44370 def: "A straight-chain pentane core with amino substitutents at positions 1 and 5." [] synonym: "1,5-Diaminopentane" RELATED [KEGG COMPOUND:] synonym: "1,5-pentamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "1,5-Pentanediamine" RELATED [KEGG COMPOUND:] synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cadaverine" EXACT [KEGG COMPOUND:] synonym: "DAPE" RELATED [ChEBI:] synonym: "InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "NCCCCCN" RELATED SMILES [ChEBI:] synonym: "Pentamethylenediamine" RELATED [KEGG COMPOUND:] synonym: "pentane-1,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "PENTANE-1,5-DIAMINE" RELATED [PDBeChem:] xref: ChemIDplus:1697256 "Beilstein Registry Number" xref: ChemIDplus:462-94-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:2310 "Gmelin Registry Number" xref: KEGG COMPOUND:462-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C01672 "KEGG COMPOUND" xref: NIST Chemistry WebBook:462-94-2 "CAS Registry Number" xref: PDBeChem:N2P "PDBeChem" is_a: CHEBI:35411 ! alkane-alpha,omega-diamine [Term] id: CHEBI:18128 name: luteolin 7-O-beta-D-glucosiduronic acid alt_id: CHEBI:14538 alt_id: CHEBI:14540 alt_id: CHEBI:25090 alt_id: CHEBI:565483 alt_id: CHEBI:6583 def: "A luteolin glucosiduronic acid that has formula C21H18O12." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSUOKLTVXQRUSG-ANMQLBHIDW" RELATED InChIKey [ChEBI:] synonym: "Luteolin 7-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03515 "KEGG COMPOUND" is_a: CHEBI:25091 ! luteolin glucosiduronic acid [Term] id: CHEBI:18129 name: (S)-2-hydroxystearic acid alt_id: CHEBI:11037 alt_id: CHEBI:18741 alt_id: CHEBI:383 def: "A 2-hydroxystearic acid that has formula C18H36O3." [] synonym: "(2S)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxystearate" RELATED [ChEBI:] synonym: "(S)-2-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-hydroxystearic acid" EXACT [UniProt:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHBGTRZFAVZRV-QAOFEZSFDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03045 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050286 "LIPID MAPS instance" is_a: CHEBI:19660 ! 2-hydroxystearic acid [Term] id: CHEBI:18130 name: (-)-5-oxo-1,2-campholide alt_id: CHEBI:12149 alt_id: CHEBI:20617 alt_id: CHEBI:2111 def: "A ketolactone that has formula C10H14O3." [] synonym: "(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxo-1,2-campholide" RELATED [KEGG COMPOUND:] synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDJVKSCOEHSXBZ-QUBYGPBYBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02952 "KEGG COMPOUND" is_a: CHEBI:50361 ! ketolactone relationship: has_functional_parent CHEBI:50360 ! (-)-1,2-campholide [Term] id: CHEBI:18131 name: licodione alt_id: CHEBI:14505 alt_id: CHEBI:25033 alt_id: CHEBI:6454 def: "A chalcone that has formula C15H12O5." [] synonym: "1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QIEKMEBGIJSGGB-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Licodione" EXACT [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] xref: Beilstein:2700999 "Beilstein Registry Number" xref: KEGG COMPOUND:61153-76-2 "CAS Registry Number" xref: KEGG COMPOUND:C01592 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12120396 "LIPID MAPS instance" is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:18132 name: choline phosphate alt_id: CHEBI:12720 alt_id: CHEBI:13986 alt_id: CHEBI:23214 alt_id: CHEBI:3667 alt_id: CHEBI:44707 def: "The phosphate of choline, and an intermediate in the synthesis of phosphatidylcholine in tissues. It is frequently incorporated into the surface antigens of several pathogenic prokaryotes and eukaryotes." [] synonym: "C5H15NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Choline phosphate" EXACT [KEGG COMPOUND:] synonym: "ChoP" RELATED [ChEBI:] synonym: "InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHHSONZFOIEMCP-JDXNDFPICG" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethyl-2-(phosphonooxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Phosphocholine" RELATED [KEGG COMPOUND:] synonym: "O-phosphocholine" RELATED [ChEBI:] synonym: "Phosphocholine" RELATED [KEGG COMPOUND:] synonym: "PHOSPHOCHOLINE" RELATED [PDBeChem:] synonym: "Phosphorylcholine" RELATED [KEGG COMPOUND:] synonym: "Trimethyl(2-(phosphonooxy)ethyl)ammonium" RELATED [ChemIDplus:] xref: Beilstein:1784889 "Beilstein Registry Number" xref: ChemIDplus:107-73-3 "CAS Registry Number" xref: CiteXplore:15267227 "PubMed citation" xref: CiteXplore:6420466 "PubMed citation" xref: CiteXplore:6790611 "PubMed citation" xref: CiteXplore:7450902 "PubMed citation" xref: Gmelin:2594827 "Gmelin Registry Number" xref: KEGG COMPOUND:107-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C00588 "KEGG COMPOUND" xref: PDBeChem:PC "PDBeChem" is_a: CHEBI:36700 ! phosphocholine [Term] id: CHEBI:18133 name: hexose alt_id: CHEBI:14399 alt_id: CHEBI:24590 alt_id: CHEBI:5709 def: "A six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose)." [] synonym: "hexose" EXACT [UniProt:] synonym: "Hexose" EXACT [KEGG COMPOUND:] synonym: "hexoses" RELATED [ChEBI:] xref: KEGG COMPOUND:C01381 "KEGG COMPOUND" is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:18134 name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid alt_id: CHEBI:11908 alt_id: CHEBI:1719 def: "A steroid acid that has formula C29H48O3." [] synonym: "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid" EXACT [UniProt:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C29H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFZKTIHSICSPG-ONWDSABADI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04840 "KEGG COMPOUND" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:47891 ! steroid acid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:18135 name: catechol alt_id: CHEBI:13950 alt_id: CHEBI:23054 alt_id: CHEBI:3467 alt_id: CHEBI:41441 def: "Compound comprising a benzene core carrying two hydroxy substituents ortho to each other." [] synonym: "1,2-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "2-hydroxyphenol" RELATED [ChEBI:] synonym: "alpha-hydroxyphenol" RELATED [ChEBI:] synonym: "benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene-1,2-diol" RELATED [PDBeChem:] synonym: "Brenzcatechin" RELATED [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Catechol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "o-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "o-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "Oc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "pyrocatechin" RELATED [ChEBI:] synonym: "Pyrocatechol" RELATED [KEGG COMPOUND:] xref: Beilstein:471401 "Beilstein Registry Number" xref: ChemIDplus:120-80-9 "CAS Registry Number" xref: CiteXplore:10651166 "PubMed citation" xref: Gmelin:2936 "Gmelin Registry Number" xref: KEGG COMPOUND:120-80-9 "CAS Registry Number" xref: KEGG COMPOUND:C00090 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-80-9 "CAS Registry Number" xref: PDBeChem:CAQ "PDBeChem" xref: UM-BBD:c0097 "UM-BBD compID" is_a: CHEBI:17701 ! benzenediol is_a: CHEBI:33566 ! catechols relationship: is_conjugate_acid_of CHEBI:50524 ! catecholate(1-) [Term] id: CHEBI:18136 name: 3-(2,3-dihydroxyphenyl)propanoic acid alt_id: CHEBI:11718 alt_id: CHEBI:1419 alt_id: CHEBI:19919 def: "A propanoic acid molecule with a 2,3-dihydroxyphenyl substituent at C-3." [] synonym: "2,3-Dhppa" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "3-(2,3-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2,3-dihydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZDSXQJWBGMRLU-WXRBYKJCCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1cccc(O)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:2938830 "Beilstein Registry Number" xref: ChemIDplus:3714-73-6 "CAS Registry Number" xref: KEGG COMPOUND:C04044 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:46951 ! 3-(2,3-dihydroxyphenyl)propanoate [Term] id: CHEBI:18137 name: heparan sulfate alpha-D-glucosaminide alt_id: CHEBI:13556 alt_id: CHEBI:14389 alt_id: CHEBI:24498 alt_id: CHEBI:5663 def: "A heparan sulfate having an alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit." [] synonym: "heparan sulfate alpha-D-glucosaminide" EXACT [UniProt:] synonym: "Heparan sulfate alpha-D-glucosaminide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04384 "KEGG COMPOUND" is_a: CHEBI:24495 ! heparan alpha-D-glucosaminide is_a: CHEBI:35721 ! heparan sulfates [Term] id: CHEBI:18138 name: biuret alt_id: CHEBI:13916 alt_id: CHEBI:22903 alt_id: CHEBI:3135 def: "A compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed." [] synonym: "(aminocarbonyl)urea" RELATED [ChemIDplus:] synonym: "2-imidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "allophanamide" RELATED [ChemIDplus:] synonym: "Biuret" EXACT [KEGG COMPOUND:] synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbamoylurea" RELATED [ChemIDplus:] synonym: "carbamoylurea" RELATED [ChEBI:] synonym: "dicarbonimidic diamide" RELATED [NIST Chemistry WebBook:] synonym: "imidodicarbonic diamide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)/f/h5H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OHJMTUPIZMNBFR-LTSCCWNTCU" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "ureidoformamide" RELATED [ChemIDplus:] xref: Beilstein:1703510 "Beilstein Registry Number" xref: ChemIDplus:108-19-0 "CAS Registry Number" xref: CiteXplore:5391979 "PubMed citation" xref: Gmelin:49702 "Gmelin Registry Number" xref: KEGG COMPOUND:108-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C06555 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-19-0 "CAS Registry Number" xref: UM-BBD:c0164 "UM-BBD compID" is_a: CHEBI:36954 ! condensed ureas [Term] id: CHEBI:18139 name: trimethylamine alt_id: CHEBI:116810 alt_id: CHEBI:15261 alt_id: CHEBI:27125 alt_id: CHEBI:27127 alt_id: CHEBI:9732 def: "A methylamine that has formula C3H9N." [] synonym: "(CH3)3N" RELATED [KEGG COMPOUND:] synonym: "C3H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GETQZCLCWQTVFV-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N(CH3)3" RELATED [ChEBI:] synonym: "N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethylmethanamine" RELATED [KEGG COMPOUND:] synonym: "NMe3" RELATED [ChEBI:] synonym: "TMA" RELATED [NIST Chemistry WebBook:] synonym: "Trimethylamin" RELATED [ChEBI:] synonym: "Trimethylamine" EXACT [KEGG COMPOUND:] xref: Beilstein:956566 "Beilstein Registry Number" xref: ChemIDplus:75-50-3 "CAS Registry Number" xref: Gmelin:1309 "Gmelin Registry Number" xref: KEGG COMPOUND:75-50-3 "CAS Registry Number" xref: KEGG COMPOUND:C00565 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-50-3 "CAS Registry Number" is_a: CHEBI:25274 ! methylamines is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:18142 name: N(6')-acetylkanamycin B alt_id: CHEBI:12655 alt_id: CHEBI:21851 alt_id: CHEBI:7401 def: "A N(6')-acetylkanamycin that has formula C20H39N5O11." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 6-acetamido-2-amino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39N5O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNRAWAXQAGKBK-RVANKJSEDQ" RELATED InChIKey [ChEBI:] synonym: "N6'-Acetylkanamycin-B" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03154 "KEGG COMPOUND" is_a: CHEBI:28725 ! N(6')-acetylkanamycin relationship: has_functional_parent CHEBI:28098 ! kanamycin B [Term] id: CHEBI:18144 name: all-trans-nonaprenyl diphosphate alt_id: CHEBI:10193 alt_id: CHEBI:12780 alt_id: CHEBI:15091 alt_id: CHEBI:22345 alt_id: CHEBI:26719 alt_id: CHEBI:9186 def: "A nonaprenyl diphosphate that has formula C45H76O7P2." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Nonaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C45H76O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl) ester, (all-E)-" RELATED [ChemIDplus:] synonym: "InChI=1/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+/f/h46-47,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLBHBFTRNVIAP-DLRQYNOLDA" RELATED InChIKey [ChEBI:] synonym: "Solanesyl diphosphate" RELATED [ChemIDplus:] synonym: "Solanesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Solanesyl pyrophosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:60037-55-0 "CAS Registry Number" xref: KEGG COMPOUND:C04145 "KEGG COMPOUND" is_a: CHEBI:53044 ! nonaprenyl diphosphate [Term] id: CHEBI:18145 name: (+)-alpha-tocopherol alt_id: CHEBI:103345 alt_id: CHEBI:10336 alt_id: CHEBI:12343 alt_id: CHEBI:46509 alt_id: CHEBI:486082 def: "An alpha-tocopherol that has formula C29H50O2." [] synonym: "(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL" RELATED [PDBeChem:] synonym: "(2R,4'R,8'R)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "(R,R,R)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "5,7,8-trimethyltocol" RELATED [ChemIDplus:] synonym: "alpha-Tocopherol" RELATED [KEGG COMPOUND:] synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "d-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVJHHUAWPYXKBD-IEOSBIPEBS" RELATED InChIKey [ChEBI:] synonym: "Vitamin E" RELATED [KEGG COMPOUND:] xref: Beilstein:5300493 "Beilstein Registry Number" xref: Beilstein:94012 "Beilstein Registry Number" xref: ChemIDplus:59-02-9 "CAS Registry Number" xref: DrugBank:DB00163 "DrugBank" xref: KEGG COMPOUND:59-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C02477 "KEGG COMPOUND" xref: LIPID MAPS:LMPR02020000 "LIPID MAPS instance" xref: LIPID MAPS:LMPR02020001 "LIPID MAPS instance" xref: PDBeChem:VIV "PDBeChem" is_a: CHEBI:22470 ! alpha-tocopherol relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:22587 ! antiviral agent relationship: has_role CHEBI:33229 ! vitamin relationship: has_role CHEBI:37700 ! protein kinase C inhibitor relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:50846 ! immunomodulator relationship: has_role CHEBI:50855 ! antiatherogenic agent relationship: is_enantiomer_of CHEBI:46430 ! (-)-alpha-tocopherol [Term] id: CHEBI:18146 name: (R)-canadine alt_id: CHEBI:10998 alt_id: CHEBI:337 alt_id: CHEBI:582318 def: "A canadine that has formula C20H21NO4." [] synonym: "(13aR)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Canadine" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZTUIEROBZXUFA-MRXNPFEDBW" RELATED InChIKey [ChEBI:] xref: Beilstein:96685 "Beilstein Registry Number" xref: KEGG COMPOUND:C11818 "KEGG COMPOUND" is_a: CHEBI:22998 ! canadine relationship: is_enantiomer_of CHEBI:16592 ! (S)-canadine [Term] id: CHEBI:18147 name: beta-maltose alt_id: CHEBI:10431 alt_id: CHEBI:12396 alt_id: CHEBI:22848 def: "A maltose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-beta-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Maltose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-QUYVBRFLBF" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5758727 "Beilstein Registry Number" xref: Beilstein:90844 "Beilstein Registry Number" xref: Gmelin:1617409 "Gmelin Registry Number" xref: KEGG COMPOUND:C01971 "KEGG COMPOUND" is_a: CHEBI:17306 ! maltose [Term] id: CHEBI:18148 name: alpha-D-glucose 1,6-bisphosphate alt_id: CHEBI:10243 alt_id: CHEBI:12319 alt_id: CHEBI:22387 def: "A D-glucose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "1,6-di-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 1,6-biphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWHOZGRAXYWRNX-WVVZMJJLDQ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:10139-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C01231 "KEGG COMPOUND" is_a: CHEBI:17680 ! D-glucose 1,6-bisphosphate relationship: has_functional_parent CHEBI:17925 ! alpha-D-glucose [Term] id: CHEBI:18149 name: aureusidin alt_id: CHEBI:13867 alt_id: CHEBI:2926 def: "A 1-benzofuran that has formula C15H10O6." [] synonym: "(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aureusidin" EXACT [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=WBEFUVAYFSOUEA-PQMHYQBVBG" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:35491 "Beilstein Registry Number" xref: ChemIDplus:38216-54-5 "CAS Registry Number" xref: KEGG COMPOUND:38216-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C08576 "KEGG COMPOUND" is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:18150 name: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid alt_id: CHEBI:1053 alt_id: CHEBI:11544 alt_id: CHEBI:11785 alt_id: CHEBI:11786 alt_id: CHEBI:19523 alt_id: CHEBI:20003 alt_id: CHEBI:29477 def: "A ketoaldonic acid phosphate that has formula C7H13O10P." [] synonym: "2-Dahp" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Deoxy-arabino-heptulonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-arabino-heptulosonate-7-phosphate" RELATED [ChemIDplus:] synonym: "3-Deoxy-D-arabino-heptulosonic acid 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "DAHP" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1/f/h12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJWIPEXIFFQAQZ-QFZKRPFEDS" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:9347056 "Beilstein Registry Number" xref: KEGG COMPOUND:2627-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C04691 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2627-73-8 "CAS Registry Number" is_a: CHEBI:24962 ! ketoaldonic acid phosphate [Term] id: CHEBI:18152 name: myricetin alt_id: CHEBI:14636 alt_id: CHEBI:202920 alt_id: CHEBI:7053 def: "A hexahydroxyflavone that has formula C15H10O8." [] synonym: "3,3',4',5,5',7-Hexahydroxyflavone" RELATED [ChemIDplus:] synonym: "3,5,7,3',4',5'-Hexahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cannabiscetin" RELATED [ChemIDplus:] synonym: "InChI=1/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKMDFBPHZNJCSN-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Myricetin" EXACT [KEGG COMPOUND:] synonym: "Myricetol" RELATED [ChemIDplus:] synonym: "Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:332331 "Beilstein Registry Number" xref: ChemIDplus:529-44-2 "CAS Registry Number" xref: KEGG COMPOUND:529-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C10107 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12110001 "LIPID MAPS instance" is_a: CHEBI:24561 ! hexahydroxyflavone [Term] id: CHEBI:18153 name: ethene alt_id: CHEBI:14230 alt_id: CHEBI:24000 alt_id: CHEBI:290956 alt_id: CHEBI:4899 def: "An alkene that has formula C2H4." [] synonym: "Aethen" RELATED [ChEBI:] synonym: "Aethylen" RELATED [ChEBI:] synonym: "C2H4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C" RELATED SMILES [ChEBI:] synonym: "CH2=CH2" RELATED [IUPAC:] synonym: "ethene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylene" RELATED [KEGG COMPOUND:] synonym: "H2C=CH2" RELATED [ChEBI:] synonym: "InChI=1/C2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGGSQFUCUMXWEO-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:1730731 "Beilstein Registry Number" xref: ChemIDplus:74-85-1 "CAS Registry Number" xref: Gmelin:214 "Gmelin Registry Number" xref: KEGG COMPOUND:74-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C06547 "KEGG COMPOUND" xref: NIST Chemistry WebBook:74-85-1 "CAS Registry Number" xref: UM-BBD:c0359 "UM-BBD compID" is_a: CHEBI:32878 ! alkene relationship: has_role CHEBI:26158 ! phytohormone [Term] id: CHEBI:18154 name: polysaccharide alt_id: CHEBI:14864 alt_id: CHEBI:26205 alt_id: CHEBI:8322 def: "A macromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." [] synonym: "Glycan" RELATED [KEGG COMPOUND:] synonym: "Glycane" RELATED [ChEBI:] synonym: "glycans" RELATED [IUPAC:] synonym: "Glykan" RELATED [ChEBI:] synonym: "Glykane" RELATED [ChEBI:] synonym: "polisacarido" RELATED [ChEBI:] synonym: "polisacaridos" RELATED [IUPAC:] synonym: "polysaccharide" EXACT [UniProt:] synonym: "Polysaccharide" EXACT [KEGG COMPOUND:] synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00420 "KEGG COMPOUND" is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:33694 ! biomacromolecule [Term] id: CHEBI:18155 name: (S)-1,2-didecanoylglycerol alt_id: CHEBI:18884 alt_id: CHEBI:49559 alt_id: CHEBI:499 def: "A 1,2-didecanoylglycerol that has formula C23H44O5." [] synonym: "(2S)-3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-decanoylglycerol" RELATED [JCBN:] synonym: "1,2-didecanoyl-sn-glycerol" RELATED [UniProt:] synonym: "1,2-Didecanoyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "1,2-Didecanoylglycerol" RELATED [KEGG COMPOUND:] synonym: "C23H44O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNSDEDOVXZDMKM-NRFANRHFBK" RELATED InChIKey [ChEBI:] synonym: "sn-1,2-didecanoylglycerol" RELATED [ChemIDplus:] xref: Beilstein:1715874 "Beilstein Registry Number" xref: ChemIDplus:60514-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C03199 "KEGG COMPOUND" is_a: CHEBI:11152 ! 1,2-didecanoylglycerol is_a: CHEBI:17815 ! 1,2-diacyl-sn-glycerol relationship: is_enantiomer_of CHEBI:49181 ! (R)-1,2-didecanoylglycerol [Term] id: CHEBI:18156 name: 1D-myo-inositol 4,5-bisphosphate alt_id: CHEBI:125733 alt_id: CHEBI:12896 alt_id: CHEBI:19197 alt_id: CHEBI:4278 alt_id: CHEBI:43579 def: "A myo-inositol bisphosphate that has formula C6H14O12P2." [] synonym: "1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-inositol 4,5-bisphosphate" RELATED [UniProt:] synonym: "D-myo-Inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-MYO-INOSITOL-4,5-BISPHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCKAJXMRULSUKI-NLFVZWHQDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3223160 "Beilstein Registry Number" xref: KEGG COMPOUND:C04064 "KEGG COMPOUND" xref: PDBeChem:IP2 "PDBeChem" is_a: CHEBI:25443 ! myo-inositol bisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:18157 name: aerobactin alt_id: CHEBI:13745 alt_id: CHEBI:2499 def: "A L-lysine derivative that has formula C22H36N4O13." [] synonym: "(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid" RELATED [ChEBI:] synonym: "Aerobactin" EXACT [KEGG COMPOUND:] synonym: "C22H36N4O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Ferric-aerobactin" RELATED [ChemIDplus:] synonym: "InChI=1/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1/f/h23-24,31,33,35H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDHHWXGBNUCREU-AWKKDQBTDS" RELATED InChIKey [ChEBI:] synonym: "N(2),N(2)'-(3-carboxy-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysine)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:26198-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C05554 "KEGG COMPOUND" is_a: CHEBI:25095 ! L-lysine derivative relationship: has_role CHEBI:26672 ! siderophore [Term] id: CHEBI:18158 name: menaquinols alt_id: CHEBI:15028 alt_id: CHEBI:26525 alt_id: CHEBI:8783 is_a: CHEBI:26253 ! polyprenylhydroquinone [Term] id: CHEBI:18159 name: ribose 5-triphosphate alt_id: CHEBI:15049 alt_id: CHEBI:8847 synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ribose 5-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ribose triphosphate" RELATED [UniProt:] synonym: "Ribose triphosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:62746-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C02884 "KEGG COMPOUND" is_a: CHEBI:26563 ! ribose triphosphate relationship: has_functional_parent CHEBI:33942 ! ribose [Term] id: CHEBI:18160 name: ubiquinone-9 alt_id: CHEBI:15280 alt_id: CHEBI:27185 alt_id: CHEBI:9855 def: "An ubiquinone that has formula C54H82O4." [] synonym: "(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H82O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "coenzyme Q9" RELATED [ChemIDplus:] synonym: "CoQ9" RELATED [ChemIDplus:] synonym: "InChI=1/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+" RELATED InChI [ChEBI:] synonym: "InChIKey=UUGXJSBPSRROMU-WJNLUYJIBE" RELATED InChIKey [ChEBI:] synonym: "Ubiquinone-45" RELATED [KEGG COMPOUND:] synonym: "Ubiquinone-9" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1900081 "Beilstein Registry Number" xref: ChemIDplus:303-97-9 "CAS Registry Number" xref: KEGG COMPOUND:303-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C01967 "KEGG COMPOUND" xref: LIPID MAPS:LMPR02010004 "LIPID MAPS instance" is_a: CHEBI:16389 ! ubiquinones relationship: has_role CHEBI:22586 ! antioxidant [Term] id: CHEBI:18162 name: nonaprenyl 4-hydroxybenzoate alt_id: CHEBI:14665 alt_id: CHEBI:25583 alt_id: CHEBI:7618 def: "A benzoate ester that has formula C52H78O3." [] synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl 4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H78O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3/b42-21+,43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-39+" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXNPXUQGCNFPX-RTPSYSNVBX" RELATED InChIKey [ChEBI:] synonym: "Nonaprenyl-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03885 "KEGG COMPOUND" is_a: CHEBI:36054 ! benzoate ester [Term] id: CHEBI:18163 name: N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide alt_id: CHEBI:12472 alt_id: CHEBI:21624 alt_id: CHEBI:7217 synonym: "(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-NeupNAc-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-NeupNAc-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glup-(1<->1')-Cer" RELATED [JCBN:] synonym: "C67H113N4O39R" RELATED FORMULA [KEGG COMPOUND:] synonym: "GD1a" RELATED [KEGG COMPOUND:] synonym: "N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04927 "KEGG COMPOUND" xref: KEGG GLYCAN:G00111 "KEGG GLYCAN" is_a: CHEBI:36543 ! sialotetraosylceramide relationship: is_conjugate_acid_of CHEBI:58397 ! N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide dianion [Term] id: CHEBI:18164 name: (2S)-2-hydroxyphytanic acid alt_id: CHEBI:13057 alt_id: CHEBI:21206 alt_id: CHEBI:6164 def: "A 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders." [] synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-hydroxyphytanic acid" EXACT [UniProt:] synonym: "C20H40O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16?,17?,18?,19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGKMKXBKVBXUGK-FPVZTLQNDS" RELATED InChIKey [ChEBI:] synonym: "L-2-hydroxyphytanic acid" RELATED [ChEBI:] xref: CiteXplore:1385561 "PubMed citation" xref: KEGG COMPOUND:C02982 "KEGG COMPOUND" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:17375 ! (2S)-2-hydroxy monocarboxylic acid is_a: CHEBI:24654 ! hydroxy fatty acid is_a: CHEBI:24913 ! isoprenoid relationship: has_functional_parent CHEBI:15756 ! palmitic acid relationship: is_conjugate_acid_of CHEBI:58398 ! (2S)-2-hydroxyphytanate [Term] id: CHEBI:18165 name: isopenicillin N alt_id: CHEBI:14472 alt_id: CHEBI:43447 alt_id: CHEBI:6036 def: "A penicillin that has formula C14H21N3O6S." [] synonym: "(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C14H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1/f/h16,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-GMAJMRHMDO" RELATED InChIKey [ChEBI:] synonym: "Isopenicillin N" EXACT [KEGG COMPOUND:] synonym: "ISOPENICILLIN N" EXACT [PDBeChem:] xref: Beilstein:5311821 "Beilstein Registry Number" xref: KEGG COMPOUND:C05557 "KEGG COMPOUND" xref: PDBeChem:IP1 "PDBeChem" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:58399 ! isopenicillin N(1-) [Term] id: CHEBI:18167 name: alpha-maltose alt_id: CHEBI:10300 alt_id: CHEBI:12340 alt_id: CHEBI:22463 alt_id: CHEBI:43893 def: "A maltose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Malt sugar" RELATED [KEGG COMPOUND:] synonym: "alpha-Maltose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-ASMJPISFBF" RELATED InChIKey [ChEBI:] synonym: "MALTOSE" RELATED [PDBeChem:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292753 "Beilstein Registry Number" xref: Gmelin:1485260 "Gmelin Registry Number" xref: KEGG COMPOUND:69-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C00897 "KEGG COMPOUND" xref: PDBeChem:MAL "PDBeChem" is_a: CHEBI:17306 ! maltose [Term] id: CHEBI:18168 name: 2-oxophytanic acid alt_id: CHEBI:11642 alt_id: CHEBI:1258 def: "A 2-oxo monocarboxylic acid that has formula C20H38O3." [] synonym: "2-Oxophytanate" RELATED [KEGG COMPOUND:] synonym: "2-oxophytanic acid" EXACT [UniProt:] synonym: "3,7,11,15-tetramethyl-2-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQJGVSCAFSXDSB-QWOVJGMICX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02117 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:16285 ! phytanic acid relationship: is_conjugate_acid_of CHEBI:58400 ! 2-oxophytanate [Term] id: CHEBI:18169 name: 1D-myo-inositol 3-phosphate alt_id: CHEBI:11365 alt_id: CHEBI:19196 alt_id: CHEBI:814 def: "A myo-inositol monophosphate that has formula C6H13O9P." [] synonym: "1D-myo-Inositol 3-monophosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "1L-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 3-monophosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-PVOJHBSWDY" RELATED InChIKey [ChEBI:] synonym: "Inositol 3-phosphate" RELATED [ChemIDplus:] synonym: "L-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Myoinositol 3-phosphate" RELATED [ChemIDplus:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2622083 "Beilstein Registry Number" xref: ChemIDplus:2831-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C04006 "KEGG COMPOUND" is_a: CHEBI:25446 ! myo-inositol monophosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_acid_of CHEBI:58401 ! 1D-myo-inositol 3-phosphate(2-) [Term] id: CHEBI:18170 name: selenic acid alt_id: CHEBI:26624 alt_id: CHEBI:9088 def: "A selenium oxoacid that has formula H2O4Se." [] synonym: "[H]O[Se](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[SeO2(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2SeO4" RELATED [IUPAC:] synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHFIVBSNOWOCQ-KRMADWITCZ" RELATED InChIKey [ChEBI:] synonym: "selenic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:7783-08-6 "CAS Registry Number" xref: KEGG COMPOUND:7783-08-6 "CAS Registry Number" xref: KEGG COMPOUND:C05697 "KEGG COMPOUND" is_a: CHEBI:33489 ! selenium oxoacid relationship: is_conjugate_acid_of CHEBI:33490 ! hydrogenselenate [Term] id: CHEBI:18171 name: 7-O-methylsterigmatocystin alt_id: CHEBI:12254 alt_id: CHEBI:20782 alt_id: CHEBI:2281 def: "A sterigmatocystin that has formula C19H14O6." [] synonym: "(3aR,12cS)-6,8-dimethoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-O-Methylsterigmatocystin" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O" RELATED SMILES [ChEBI:] synonym: "C19H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKUJKKGMOZDDJV-ZRNGKTOUBX" RELATED InChIKey [ChEBI:] synonym: "O-Methyl sterigmatocystin" RELATED [ChemIDplus:] synonym: "O-Methylsterigmatocystin" RELATED [ChemIDplus:] synonym: "O-Methylsterigmatocystin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:17878-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C03686 "KEGG COMPOUND" xref: LIPID MAPS:LMPK10000003 "LIPID MAPS instance" is_a: CHEBI:26759 ! sterigmatocystins [Term] id: CHEBI:18172 name: fluoroacetate alt_id: CHEBI:14273 alt_id: CHEBI:24063 def: "A monocarboxylic acid anion that has formula C2H2FO2." [] synonym: "[O-]C(=O)CF" RELATED SMILES [ChEBI:] synonym: "C2H2FO2" RELATED FORMULA [ChEBI:] synonym: "FCH2CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "fluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "InChI=1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2FO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEWYKACRFQMRMB-HBUFIHNSCU" RELATED InChIKey [ChEBI:] xref: Beilstein:3536125 "Beilstein Registry Number" xref: ChEBI:C06108 "KEGG COMPOUND" xref: ChEBI:c0801 "UM-BBD compID" xref: ChemIDplus:513-62-2 "CAS Registry Number" xref: Gmelin:323482 "Gmelin Registry Number" xref: NIST Chemistry WebBook:513-62-2 "CAS Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:30775 ! fluoroacetic acid [Term] id: CHEBI:18173 name: 1D-5-O-methyl-chiro-inositol alt_id: CHEBI:20634 alt_id: CHEBI:2133 synonym: "(1S,2R,3R,4R,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-(1,2,4/3,5,6)-5-O-methylcyclohexanehexol" RELATED [IUPAC:] synonym: "1D-2-O-methyl-chiro-inositol" RELATED [ChEBI:] synonym: "1D-5-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-NYLBLOMBBS" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:27372 ! 1D-chiro-inositol [Term] id: CHEBI:18174 name: 7-hydroxyisoflavone 7-O-beta-D-glucoside alt_id: CHEBI:14468 alt_id: CHEBI:24893 alt_id: CHEBI:6014 synonym: "CC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O7/c1-2-16-19(24)20(25)21(26)22(29-16)28-13-8-9-14-17(10-13)27-11-15(18(14)23)12-6-4-3-5-7-12/h3-11,16,19-22,24-26H,2H2,1H3/t16-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDPKUWDYYKTONP-RECXWPGBBY" RELATED InChIKey [ChEBI:] synonym: "Isoflavone 7-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04074 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:12256 ! 7-hydroxyisoflavone [Term] id: CHEBI:18176 name: 2-coumaric acid alt_id: CHEBI:1151 alt_id: CHEBI:19517 alt_id: CHEBI:19633 def: "A coumaric acid that has formula C9H8O3." [] synonym: "2-Hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1ccccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-WXRBYKJCCM" RELATED InChIKey [ChEBI:] xref: Beilstein:2207352 "Beilstein Registry Number" xref: ChemIDplus:583-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C03549 "KEGG COMPOUND" is_a: CHEBI:23401 ! coumaric acid relationship: is_conjugate_acid_of CHEBI:11594 ! 2-coumarate [Term] id: CHEBI:18177 name: N-acetylphenylethylamine alt_id: CHEBI:12581 alt_id: CHEBI:21627 alt_id: CHEBI:260434 alt_id: CHEBI:7220 def: "A N-acetyl-2-arylethylamine that has formula C10H13NO." [] synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MODKMHXGCGKTLE-WXRBYKJCCO" RELATED InChIKey [ChEBI:] synonym: "N-(2-Phenylethyl)-acetamide" RELATED [KEGG COMPOUND:] synonym: "N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylphenethylamine" RELATED [ChemIDplus:] synonym: "N-Acetylphenylethylamine" EXACT [KEGG COMPOUND:] synonym: "N-beta-phenylethylacetamide" RELATED [ChemIDplus:] synonym: "N-phenethylacetamide" RELATED [ChemIDplus:] xref: ChemIDplus:2208721 "Beilstein Registry Number" xref: ChemIDplus:877-95-2 "CAS Registry Number" xref: KEGG COMPOUND:877-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C06746 "KEGG COMPOUND" xref: NIST Chemistry WebBook:877-95-2 "CAS Registry Number" is_a: CHEBI:55469 ! N-acetyl-2-arylethylamine [Term] id: CHEBI:18180 name: procollagen L-lysine alt_id: CHEBI:14893 alt_id: CHEBI:8442 is_a: CHEBI:51808 ! procollagen amino-acid residue [Term] id: CHEBI:18183 name: 5-oxo-L-proline alt_id: CHEBI:12153 alt_id: CHEBI:20619 alt_id: CHEBI:2113 alt_id: CHEBI:44704 alt_id: CHEBI:486201 def: "A 5-oxoproline that has formula C5H7NO3." [] synonym: "(-)-2-pyrrolidone-5-carboxylic acid" RELATED [ChemIDplus:] synonym: "(2S)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-2-pyrrolidone-5-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-pyroglutamic acid" RELATED [ChemIDplus:] synonym: "5-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Oxo-L-proline" EXACT [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(=O)N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-NEWVVPMODF" RELATED InChIKey [ChEBI:] synonym: "L-5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "L-Pyroglutamic acid" RELATED [KEGG COMPOUND:] synonym: "pidolic acid" RELATED [ChemIDplus:] synonym: "PYROGLUTAMIC ACID" RELATED [PDBeChem:] xref: Beilstein:5251861 "Beilstein Registry Number" xref: Beilstein:82132 "Beilstein Registry Number" xref: ChemIDplus:98-79-3 "CAS Registry Number" xref: Gmelin:1125330 "Gmelin Registry Number" xref: KEGG COMPOUND:98-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C02238 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-79-3 "CAS Registry Number" xref: PDBeChem:PCA "PDBeChem" is_a: CHEBI:16010 ! 5-oxoproline relationship: has_functional_parent CHEBI:17203 ! L-proline relationship: is_conjugate_acid_of CHEBI:58402 ! 5-oxo-L-prolinate relationship: is_enantiomer_of CHEBI:16924 ! 5-oxo-D-proline [Term] id: CHEBI:18184 name: 3,5,3'-triiodothyropyruvic acid alt_id: CHEBI:11703 alt_id: CHEBI:1392 alt_id: CHEBI:1393 alt_id: CHEBI:19895 def: "An organoiodine compound that has formula C15H9I3O5." [] synonym: "3,5,3'-Triiodophenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3,5,3'-Triiodothyropyruvate" RELATED [KEGG COMPOUND:] synonym: "3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9I3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZLGNJCPGBOQIB-PKSOQXRJCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03832 "KEGG COMPOUND" xref: KEGG COMPOUND:C11138 "KEGG COMPOUND" is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:58403 ! 3,5,3'-triiodothyropyruvate [Term] id: CHEBI:18185 name: gamma-tocopherol alt_id: CHEBI:10579 alt_id: CHEBI:12406 alt_id: CHEBI:24199 def: "A tocopherol that has formula C28H48O2." [] synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "7,8-dimethyltocol" RELATED [ChEBI:] synonym: "C28H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "D-gamma-tocopherol" RELATED [ChemIDplus:] synonym: "gamma-tocopherol" EXACT [ChEBI:] synonym: "gamma-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUEDXNHFTDJVIY-DQCZWYHMBO" RELATED InChIKey [ChEBI:] xref: Beilstein:93072 "Beilstein Registry Number" xref: ChemIDplus:54-28-4 "CAS Registry Number" xref: KEGG COMPOUND:C02483 "KEGG COMPOUND" is_a: CHEBI:27013 ! tocopherol [Term] id: CHEBI:18186 name: tyrosine alt_id: CHEBI:15277 alt_id: CHEBI:27176 alt_id: CHEBI:278622 alt_id: CHEBI:9800 def: "An amino acid in which the side chain is a para-hydroxyphenyl group." [] synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-XWKXFZRBCA" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "tirosina" RELATED [ChEBI:] synonym: "Tyr" RELATED [ChEBI:] synonym: "Tyrosin" RELATED [ChEBI:] synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tyrosine" EXACT [KEGG COMPOUND:] synonym: "tyrosine" EXACT [UniProt:] xref: Beilstein:515881 "Beilstein Registry Number" xref: ChemIDplus:55520-40-6 "CAS Registry Number" xref: Gmelin:27744 "Gmelin Registry Number" xref: KEGG COMPOUND:C01536 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_part CHEBI:50336 ! 4-hydroxybenzyl group relationship: is_conjugate_acid_of CHEBI:32784 ! tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32786 ! tyrosinium [Term] id: CHEBI:18187 name: phytyl diphosphate alt_id: CHEBI:14837 alt_id: CHEBI:8197 def: "A polyprenol diphosphate that has formula C20H42O7P2." [] synonym: "(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H42O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPLBNCCPZSWEU-RYKKUUIYDU" RELATED InChIKey [ChEBI:] synonym: "Phytyl diphosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05427 "KEGG COMPOUND" is_a: CHEBI:37531 ! polyprenol diphosphate relationship: has_functional_parent CHEBI:17327 ! phytol relationship: is_conjugate_acid_of CHEBI:58404 ! phytyl diphosphate(3-) [Term] id: CHEBI:18188 name: (S)-3-aminoisobutyrate alt_id: CHEBI:11043 alt_id: CHEBI:18745 alt_id: CHEBI:390 alt_id: CHEBI:41058 alt_id: CHEBI:6167 def: "A 3-aminoisobutyrate that has formula C4H8NO2." [] synonym: "(2S)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:] synonym: "(S)-beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "BETA-AMINO ISOBUTYRATE" RELATED [PDBeChem:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-IQNNMBCRDS" RELATED InChIKey [ChEBI:] synonym: "L-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:] synonym: "L-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:] synonym: "L-3-aminoisobutyrate" RELATED [ChEBI:] xref: KEGG COMPOUND:C03284 "KEGG COMPOUND" xref: PDBeChem:BIB "PDBeChem" is_a: CHEBI:49096 ! 3-aminoisobutyrate relationship: is_conjugate_base_of CHEBI:33094 ! (S)-3-aminoisobutyric acid relationship: is_enantiomer_of CHEBI:49097 ! (R)-3-aminoisobutyrate [Term] id: CHEBI:18189 name: alpha-D-ribose 5-phosphate alt_id: CHEBI:10270 alt_id: CHEBI:12331 alt_id: CHEBI:22413 def: "A D-ribose 5-phosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-ribose 5-phosphate" EXACT [UniProt:] synonym: "alpha-D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KTVPXOYAKDPRHY-SRNUALDODQ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03736 "KEGG COMPOUND" is_a: CHEBI:17797 ! D-ribose 5-phosphate relationship: has_functional_parent CHEBI:45506 ! alpha-D-ribose [Term] id: CHEBI:18191 name: thioredoxin disulfide alt_id: CHEBI:14726 alt_id: CHEBI:15240 alt_id: CHEBI:7845 synonym: "C6H7NO2S2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oxidized thioredoxin" RELATED [KEGG COMPOUND:] synonym: "Thioredoxin disulfide" EXACT [KEGG COMPOUND:] synonym: "Thioredoxin sulfide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00343 "KEGG COMPOUND" is_a: CHEBI:15033 ! thioredoxin is_a: CHEBI:16249 ! protein disulfide [Term] id: CHEBI:18193 name: 10-deacetylbaccatin III alt_id: CHEBI:11300 alt_id: CHEBI:508156 alt_id: CHEBI:693 def: "A tetracyclic diterpenoid that has formula C29H36O10." [] synonym: "10-Deacetylbaccatin III" EXACT [KEGG COMPOUND:] synonym: "5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "C29H36O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWLXLRUDGLRYDR-ZHPRIASZBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:32981-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C11700 "KEGG COMPOUND" is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_functional_parent CHEBI:32898 ! baccatin III [Term] id: CHEBI:18194 name: 4'-methoxyisoflavone alt_id: CHEBI:11914 alt_id: CHEBI:1734 alt_id: CHEBI:20254 alt_id: CHEBI:450363 def: "A methoxyisoflavone that has formula C16H12O3." [] synonym: "3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-O-methylisoflavone" RELATED [ChEBI:] synonym: "4'-O-Methylisoflavone" RELATED [KEGG COMPOUND:] synonym: "C16H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKPNWPEMPODJD-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:1288158 "Beilstein Registry Number" xref: KEGG COMPOUND:C03074 "KEGG COMPOUND" is_a: CHEBI:38756 ! methoxyisoflavone [Term] id: CHEBI:18195 name: alpha,alpha'-trehalose 6,6'-bismycolate alt_id: CHEBI:10198 alt_id: CHEBI:12282 alt_id: CHEBI:22362 def: "A trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose." [] synonym: "6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl 6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha'-Trehalose 6,6'-bismycolate" EXACT [KEGG COMPOUND:] synonym: "C76H142O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\\C=C\\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTTNQXWXPJHFRB-DJPNOUAQBI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04465 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01160002 "LIPID MAPS instance" is_a: CHEBI:27083 ! trehalose mycolate [Term] id: CHEBI:18197 name: di-trans,poly-cis-undecaprenyl diphosphate alt_id: CHEBI:10544 alt_id: CHEBI:12809 alt_id: CHEBI:23655 def: "An all-trans-undecaprenyl diphosphate that has formula C55H92O7P2." [] synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H92O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "di-trans,poly-cis-Undecaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "di-trans,poly-cis-undecaprenyl diphosphate" EXACT [ChEBI:] synonym: "ditrans,polycis-undecaprenyl diphosphate" RELATED [JCBN:] synonym: "InChI=1/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-/f/h56-57,59H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-MRGQYENEDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04574 "KEGG COMPOUND" is_a: CHEBI:17047 ! all-trans-undecaprenyl diphosphate is_a: CHEBI:53042 ! undecaprenyl diphosphate relationship: is_conjugate_acid_of CHEBI:58405 ! di-trans,poly-cis-undecaprenyl diphosphate(3-) [Term] id: CHEBI:18198 name: 4-amino-4-deoxychorismic acid alt_id: CHEBI:1943 def: "A dicarboxylic acid that has formula C10H11NO5." [] synonym: "(3R,4R)-4-amino-3-[(1-carboxyethenyl)oxy]cyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ADC" RELATED [KEGG COMPOUND:] synonym: "C10H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUJHGOLFKDBSU-PTXJJXIZDN" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11355 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:17333 ! chorismic acid relationship: is_conjugate_acid_of CHEBI:35181 ! 4-amino-4-deoxychorismate(2-) relationship: is_conjugate_acid_of CHEBI:58406 ! 4-amino-4-deoxychorismate(1-) [Term] id: CHEBI:18199 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13462 alt_id: CHEBI:22126 alt_id: CHEBI:9833 is_a: CHEBI:35257 ! UDP-glycopeptide [Term] id: CHEBI:18200 name: isoscoparin alt_id: CHEBI:14480 alt_id: CHEBI:24924 alt_id: CHEBI:6057 def: "A glycosyloxyflavone that has formula C22H22O11." [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chrysoeriol 6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOMUHHCFAXYRPO-DGHBBABEBV" RELATED InChIKey [ChEBI:] synonym: "Isoscoparin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:20013-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C10096 "KEGG COMPOUND" is_a: CHEBI:25401 ! monomethoxyflavone is_a: CHEBI:27116 ! trihydroxyflavone is_a: CHEBI:50018 ! glycosyloxyflavone relationship: is_conjugate_acid_of CHEBI:58407 ! isoscoparin-7-olate [Term] id: CHEBI:18202 name: L-iditol alt_id: CHEBI:13125 alt_id: CHEBI:21334 alt_id: CHEBI:6249 def: "An iditol that has formula C6H14O6." [] synonym: "(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-UNTFVMJOBA" RELATED InChIKey [ChEBI:] synonym: "L-Idit" RELATED [ChEBI:] synonym: "L-iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Iditol" EXACT [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721900 "Beilstein Registry Number" xref: ChemIDplus:488-45-9 "CAS Registry Number" xref: KEGG COMPOUND:488-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C01507 "KEGG COMPOUND" is_a: CHEBI:24766 ! iditol relationship: is_enantiomer_of CHEBI:17459 ! D-iditol [Term] id: CHEBI:18203 name: penicillin N alt_id: CHEBI:14744 alt_id: CHEBI:25867 alt_id: CHEBI:7964 def: "A penicillin that has formula C14H21N3O6S." [] synonym: "(2S,5R,6R)-6-[(5R)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(5R)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "adicillin" RELATED [ChemIDplus:] synonym: "C14H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "cephalosporin N" RELATED [ChemIDplus:] synonym: "InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1/f/h16,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-YEGUVDKQDB" RELATED InChIKey [ChEBI:] synonym: "Penicillin N" EXACT [KEGG COMPOUND:] xref: Beilstein:56934 "Beilstein Registry Number" xref: ChemIDplus:525-94-0 "CAS Registry Number" xref: KEGG COMPOUND:525-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C06564 "KEGG COMPOUND" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:58408 ! penicillin N(1-) [Term] id: CHEBI:18204 name: 16,17-didehydroprogesterone alt_id: CHEBI:11327 alt_id: CHEBI:11328 alt_id: CHEBI:19157 alt_id: CHEBI:19158 alt_id: CHEBI:764 synonym: "16,17-Didehydroprogesterone" EXACT [KEGG COMPOUND:] synonym: "16-Dehydroprogesterone" RELATED [KEGG COMPOUND:] synonym: "3,20-dioxopregna-4,16-diene" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Delta(4,16)-pregnadiene-3,20-dione" RELATED [ChemIDplus:] synonym: "InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRRHHTISESGZFN-RKFFNLMFBZ" RELATED InChIKey [ChEBI:] synonym: "pregna-4,16-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1017308 "Beilstein Registry Number" xref: ChemIDplus:1096-38-4 "CAS Registry Number" xref: KEGG COMPOUND:1096-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C03207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17026 ! progesterone [Term] id: CHEBI:18205 name: alpha-D-mannose 1-phosphate alt_id: CHEBI:10261 alt_id: CHEBI:12327 alt_id: CHEBI:203555 alt_id: CHEBI:22404 alt_id: CHEBI:43854 def: "A D-mannose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "alpha-D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannose 1-phosphate" EXACT [ChEBI:] synonym: "alpha-D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-OWBCOVNFDQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03812 "KEGG COMPOUND" is_a: CHEBI:16326 ! alpha-D-hexose 1-phosphate is_a: CHEBI:35374 ! D-mannose 1-phosphate relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose relationship: is_conjugate_acid_of CHEBI:58409 ! alpha-D-mannose 1-phosphate(2-) [Term] id: CHEBI:18206 name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA alt_id: CHEBI:1009 alt_id: CHEBI:11516 alt_id: CHEBI:19464 def: "An acyl-CoA that has formula C28H43N8O18P3S." [] synonym: "2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA" RELATED [KEGG COMPOUND:] synonym: "2-amino-5-oxo-cyclohex-1-enecarboxy-CoA" RELATED [ChEBI:] synonym: "2-Amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H43N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGNJOBQFRZLRY-TZVSHZNCDT" RELATED InChIKey [ChEBI:] xref: ChEBI:c0549 "UM-BBD compID" xref: KEGG COMPOUND:C05165 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:58410 ! 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-) [Term] id: CHEBI:18207 name: N-acetyl-D-galactosamine 6-phosphate alt_id: CHEBI:12451 alt_id: CHEBI:21503 alt_id: CHEBI:7111 def: "A galactosamine phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-DNHPGMGZDV" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-galactosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-D-galactosamine 6-phosphate" EXACT [UniProt:] xref: KEGG COMPOUND:C06376 "KEGG COMPOUND" is_a: CHEBI:24154 ! galactosamine phosphate relationship: has_functional_parent CHEBI:28328 ! D-galactosamine [Term] id: CHEBI:18208 name: benzylpenicillin alt_id: CHEBI:101615 alt_id: CHEBI:14743 alt_id: CHEBI:177365 alt_id: CHEBI:234766 alt_id: CHEBI:25866 alt_id: CHEBI:397505 alt_id: CHEBI:417554 alt_id: CHEBI:45073 alt_id: CHEBI:495514 alt_id: CHEBI:7962 def: "A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [ChEBI:] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2-phenylacetamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "bencilpenicilina" RELATED INN [ChemIDplus:] synonym: "benzylpenicillin" RELATED INN [KEGG DRUG:] synonym: "Benzylpenicillin" EXACT [KEGG COMPOUND:] synonym: "benzylpenicilline" RELATED INN [ChemIDplus:] synonym: "benzylpenicillinic acid" RELATED [ChemIDplus:] synonym: "benzylpenicillinum" RELATED INN [ChemIDplus:] synonym: "C16H18N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "free penicillin II" RELATED [ChemIDplus:] synonym: "InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1/f/h17,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGSARLDLIJGVTE-JGBPDRTNDF" RELATED InChIKey [ChEBI:] synonym: "Penicillin G" RELATED [KEGG COMPOUND:] synonym: "PENICILLIN G" RELATED [PDBeChem:] synonym: "PG" RELATED [ChEBI:] xref: Beilstein:44740 "Beilstein Registry Number" xref: ChemIDplus:61-33-6 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:11906332 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:12850488 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:1709917 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: CiteXplore:6161899 "PubMed citation" xref: CiteXplore:7602118 "PubMed citation" xref: CiteXplore:7716788 "PubMed citation" xref: DrugBank:DB01053 "DrugBank" xref: Gmelin:781913 "Gmelin Registry Number" xref: KEGG COMPOUND:61-33-6 "CAS Registry Number" xref: KEGG COMPOUND:C05551 "KEGG COMPOUND" xref: KEGG DRUG:D02336 "KEGG DRUG" xref: Patent:US3024169 "Patent" xref: PDBeChem:PNN "PDBeChem" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51354 ! benzylpenicillin(1-) [Term] id: CHEBI:18209 name: CoM-S-S-CoB alt_id: CHEBI:12619 alt_id: CHEBI:13299 alt_id: CHEBI:14012 alt_id: CHEBI:23353 alt_id: CHEBI:3809 alt_id: CHEBI:45485 def: "A S-substituted coenzyme M that has formula C13H24NO10PS3." [] synonym: "C13H24NO10PS3" RELATED FORMULA [PDBeChem:] synonym: "C13H26NO10PS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide" RELATED [KEGG COMPOUND:] synonym: "Coenzyme M-HTP heterodisulfide" RELATED [KEGG COMPOUND:] synonym: "CoM-S-S-CoB" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1/f/h14,16,18-19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=OBGQLHXSMIBYLN-BUPKSBLZDM" RELATED InChIKey [ChEBI:] synonym: "N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine" RELATED [KEGG COMPOUND:] synonym: "O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE" RELATED [PDBeChem:] synonym: "O-phosphono-N-{7-[(2-sulfoethyl)disulfanyl]heptanoyl}-L-threonine" EXACT IUPAC_NAME [IUPAC:] xref: COMe:MOL000133 "COMe" xref: KEGG COMPOUND:C04832 "KEGG COMPOUND" xref: PDBeChem:SHT "PDBeChem" is_a: CHEBI:23356 ! S-substituted coenzyme M is_a: CHEBI:35489 ! organic disulfide relationship: has_functional_parent CHEBI:37525 ! O-phospho-L-threonine relationship: is_conjugate_acid_of CHEBI:58411 ! CoM-S-S-CoB(4-) [Term] id: CHEBI:18210 name: hyponitrite(2-) alt_id: CHEBI:14427 alt_id: CHEBI:5838 def: "A nitrogen oxoanion that has formula N2O2." [] synonym: "2,3-diazy-1,4-dioxy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N2O2](2-)" RELATED [IUPAC:] synonym: "[O-]N=N[O-]" RELATED SMILES [ChEBI:] synonym: "[ON=NO](2-)" RELATED [IUPAC:] synonym: "bis(oxidonitrate)(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "diazenediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxido-1kappaO,2kappaO-dinitrate(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hyponitrite" RELATED [KEGG COMPOUND:] synonym: "hyponitrite" RELATED [UniProt:] synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-2/fN2O2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMHSPWHNQRFNR-APXSLMLTCI" RELATED InChIKey [ChEBI:] synonym: "N2O2" RELATED FORMULA [ChEBI:] xref: Gmelin:130273 "Gmelin Registry Number" xref: KEGG COMPOUND:C01818 "KEGG COMPOUND" is_a: CHEBI:33458 ! nitrogen oxoanion relationship: is_conjugate_base_of CHEBI:50115 ! hyponitrite(1-) [Term] id: CHEBI:18211 name: citrulline alt_id: CHEBI:14002 alt_id: CHEBI:3730 alt_id: CHEBI:412213 def: "A member of the citrullines that has formula C6H13N3O3." [] synonym: "2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-5-uredovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cit" RELATED [IUPAC:] synonym: "citrulina" RELATED [ChEBI:] synonym: "Citrullin" RELATED [ChEBI:] synonym: "citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "citrulline" EXACT [UniProt:] synonym: "Citrulline" EXACT [KEGG COMPOUND:] synonym: "DL-2-amino-5-ureidovaleric acid" RELATED [ChemIDplus:] synonym: "dl-citrulline" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/f/h9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGKLRLOHDJJDR-YBWGGGQZCQ" RELATED InChIKey [ChEBI:] synonym: "N(5)-(aminocarbonyl)-DL-ornithine" RELATED [NIST Chemistry WebBook:] synonym: "N(5)-(aminocarbonyl)ornithine" RELATED [ChEBI:] synonym: "N(5)-carbamoyl-DL-ornithine" RELATED [NIST Chemistry WebBook:] synonym: "N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725417 "Beilstein Registry Number" xref: Beilstein:2328251 "Beilstein Registry Number" xref: ChemIDplus:627-77-0 "CAS Registry Number" xref: KEGG COMPOUND:372-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C00790 "KEGG COMPOUND" xref: NIST Chemistry WebBook:627-77-0 "CAS Registry Number" is_a: CHEBI:23324 ! citrullines [Term] id: CHEBI:18212 name: selenite(2-) alt_id: CHEBI:15077 alt_id: CHEBI:9090 def: "A selenium oxoanion that has formula O3Se." [] synonym: "[O-][Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "[SeO3](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2/fO3Se/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MCAHWIHFGHIESP-YDERIHRJCL" RELATED InChIKey [ChEBI:] synonym: "O3Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "Selenit" RELATED [ChEBI:] synonym: "selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenite" RELATED [KEGG COMPOUND:] synonym: "trioxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoselenate(IV)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14124-67-5 "CAS Registry Number" xref: Gmelin:100833 "Gmelin Registry Number" xref: KEGG COMPOUND:C05684 "KEGG COMPOUND" xref: UM-BBD:c0741 "UM-BBD compID" is_a: CHEBI:33488 ! selenium oxoanion relationship: is_conjugate_base_of CHEBI:29924 ! hydrogenselenite [Term] id: CHEBI:18215 name: syringetin alt_id: CHEBI:15144 alt_id: CHEBI:584731 alt_id: CHEBI:584886 alt_id: CHEBI:604238 alt_id: CHEBI:9378 def: "A dimethoxyflavone that has formula C17H14O8." [] synonym: "3',5'-O-Dimethylmyricetin" RELATED [KEGG COMPOUND:] synonym: "3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone" RELATED [KEGG COMPOUND:] synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UZMAPBJVXOGOFT-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Syringetin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C11620 "KEGG COMPOUND" is_a: CHEBI:23798 ! dimethoxyflavone is_a: CHEBI:38684 ! tetrahydroxyflavone relationship: is_conjugate_acid_of CHEBI:58412 ! syringetin(1-) [Term] id: CHEBI:18216 name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer alt_id: CHEBI:12946 alt_id: CHEBI:21145 alt_id: CHEBI:4149 alt_id: CHEBI:52056 synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-galactosyl-(1->3)-beta-D-N-acetyl-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [UniProt:] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [JCBN:] synonym: "C56H96N3O31R" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine" RELATED [KEGG COMPOUND:] synonym: "D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "GM1" RELATED [KEGG COMPOUND:] synonym: "GM1a" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04911 "KEGG COMPOUND" xref: KEGG GLYCAN:G00110 "KEGG GLYCAN" is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:18217 name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine alt_id: CHEBI:10236 alt_id: CHEBI:12311 alt_id: CHEBI:22379 def: "A glucosamine oligosaccharide that has formula C20H35NO16." [] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [UniProt:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcNAc" RELATED [JCBN:] synonym: "C20H35NO16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18u,19-,20+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=NNISLDGFPWIBDF-FIMJORPLDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04847 "KEGG COMPOUND" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:18218 name: 2'-hydroxybiphenyl-2-sulfinate alt_id: CHEBI:11462 alt_id: CHEBI:19409 def: "An organosulfinate that has formula C12H9O3S." [] synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1/fC12H9O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPKSNFTYZHYEKV-SZJFCVLVCL" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1-c1ccccc1S([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:8843408 "Beilstein Registry Number" xref: ChEBI:c0060 "UM-BBD compID" is_a: CHEBI:24681 ! hydroxybiphenyls is_a: CHEBI:37785 ! organosulfinate relationship: is_conjugate_base_of CHEBI:44576 ! 2'-hydroxybiphenyl-2-sulfinic acid [Term] id: CHEBI:18219 name: ammonium hydroxide alt_id: CHEBI:13408 alt_id: CHEBI:13772 alt_id: CHEBI:22535 alt_id: CHEBI:7436 def: "A solution of ammonia in water." [] synonym: "[NH4+].[OH-]" RELATED SMILES [ChEBI:] synonym: "agua de amoniaco" RELATED [ChEBI:] synonym: "ammonia aqueous" RELATED [ChemIDplus:] synonym: "ammonia solution" RELATED [ChemIDplus:] synonym: "ammonia water" RELATED [ChemIDplus:] synonym: "ammoniaque" RELATED [ChEBI:] synonym: "ammonium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium hydroxide" EXACT [KEGG COMPOUND:] synonym: "Ammoniumhydroxid" RELATED [ChEBI:] synonym: "H4N.HO" RELATED FORMULA [KEGG COMPOUND:] synonym: "hidroxido de amonio" RELATED [ChEBI:] synonym: "hydroxyde d'ammonium" RELATED [ChEBI:] synonym: "InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHUUQVKOLVNVRT-QBBVKLOVCT" RELATED InChIKey [ChEBI:] synonym: "NH4OH" RELATED [KEGG COMPOUND:] xref: ChemIDplus:1336-21-6 "CAS Registry Number" xref: KEGG COMPOUND:1336-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C01358 "KEGG COMPOUND" is_a: CHEBI:52625 ! inorganic hydroxy compound [Term] id: CHEBI:18220 name: isoflavone alt_id: CHEBI:14467 alt_id: CHEBI:24892 alt_id: CHEBI:393946 alt_id: CHEBI:6013 def: "A member of the isoflavones that has formula C15H10O2." [] synonym: "3-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phenylchromone" RELATED [KEGG COMPOUND:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOMNOOKGLZYEJT-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Isoflavon" RELATED [ChEBI:] synonym: "Isoflavone" EXACT [KEGG COMPOUND:] synonym: "O=c1c(coc2ccccc12)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:157731 "Beilstein Registry Number" xref: ChemIDplus:574-12-9 "CAS Registry Number" xref: Gmelin:1224833 "Gmelin Registry Number" xref: KEGG COMPOUND:574-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C00799 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12050000 "LIPID MAPS instance" is_a: CHEBI:38757 ! isoflavones [Term] id: CHEBI:18222 name: xylose alt_id: CHEBI:10085 alt_id: CHEBI:15332 alt_id: CHEBI:27348 alt_id: CHEBI:33944 alt_id: CHEBI:46500 def: "An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient." [] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-VPENINKCBR" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "Xyl" RELATED [JCBN:] synonym: "xylo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "Xylose" EXACT [KEGG COMPOUND:] synonym: "xylose" EXACT [UniProt:] xref: KEGG COMPOUND:C01394 "KEGG COMPOUND" is_a: CHEBI:33916 ! aldopentose [Term] id: CHEBI:18224 name: isoeugenol alt_id: CHEBI:14466 alt_id: CHEBI:6007 def: "An isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group." [] synonym: "1-Hydroxy-2-methoxy-4-propen-1-ylbenzene" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4-(prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:] synonym: "3-Methoxy-4-hydroxypropenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxy-3-methoxypropenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-Propenylguaiacol" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C=CC)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIOGJUNALELMI-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Isoeugenol" EXACT [KEGG COMPOUND:] synonym: "Propenylguaiacol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1909602 "Beilstein Registry Number" xref: ChemIDplus:97-54-1 "CAS Registry Number" xref: CiteXplore:11033063 "PubMed citation" xref: CiteXplore:9084914 "PubMed citation" xref: Gmelin:2235523 "Gmelin Registry Number" xref: KEGG COMPOUND:97-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C10469 "KEGG COMPOUND" xref: NIST Chemistry WebBook:97-54-1 "CAS Registry Number" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:28591 ! guaiacol [Term] id: CHEBI:18225 name: myo-inositol 1,3-bisphosphate alt_id: CHEBI:12893 alt_id: CHEBI:19191 alt_id: CHEBI:4275 alt_id: CHEBI:43416 def: "A myo-inositol bisphosphate that has formula C6H14O12P2." [] synonym: "1D-myo-Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-inositol 1,3-bisphosphate" RELATED [UniProt:] synonym: "D-myo-Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-/f/h11-12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=PUVHMWJJTITUGO-VVFPLSBFDK" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-inositol 1,3-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "myo-Inositol 1,3-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER" RELATED [PDBeChem:] xref: KEGG COMPOUND:103597-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C04062 "KEGG COMPOUND" xref: PDBeChem:ITP "PDBeChem" is_a: CHEBI:25443 ! myo-inositol bisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:18226 name: (R)-6-hydroxynicotine alt_id: CHEBI:12408 alt_id: CHEBI:18676 alt_id: CHEBI:334 def: "A 6-hydroxynicotine that has formula C10H14N2O." [] synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" RELATED [UM-BBD:] synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" RELATED [UM-BBD:] synonym: "(R)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:] synonym: "5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCN1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "d-6-hydroxynicotine" RELATED [UM-BBD:] synonym: "InChI=1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-RBOHGERDDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03043 "KEGG COMPOUND" xref: UM-BBD:c0470 "UM-BBD compID" is_a: CHEBI:24729 ! 6-hydroxynicotine relationship: has_functional_parent CHEBI:39162 ! (R)-nicotine relationship: is_conjugate_base_of CHEBI:58413 ! (R)-6-hydroxynicotinium relationship: is_enantiomer_of CHEBI:17532 ! (S)-6-hydroxynicotine [Term] id: CHEBI:18227 name: sterigmatocystin alt_id: CHEBI:15109 alt_id: CHEBI:26758 alt_id: CHEBI:602784 alt_id: CHEBI:9262 def: "A member of the sterigmatocystins that has formula C18H12O6." [] synonym: "(3aR,12cS)-8-hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O" RELATED SMILES [ChEBI:] synonym: "C18H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTSVPXMQSFGQTM-DCXZOGHSBC" RELATED InChIKey [ChEBI:] synonym: "Sterigmatocystin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:10048-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C00961 "KEGG COMPOUND" xref: LIPID MAPS:LMPK10000001 "LIPID MAPS instance" is_a: CHEBI:26759 ! sterigmatocystins [Term] id: CHEBI:18228 name: 1D-myo-inositol 1,3,4-trisphosphate alt_id: CHEBI:11352 alt_id: CHEBI:19190 alt_id: CHEBI:248297 alt_id: CHEBI:43378 alt_id: CHEBI:810 def: "A myo-inositol trisphosphate that has formula C6H15O15P3." [] synonym: "(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL" RELATED [PDBeChem:] synonym: "1D-myo-inositol 1,3,4-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1,3,4-trisphosphate" EXACT [ChEBI:] synonym: "1D-myo-Inositol 1,3,4-trisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H15O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1/f/h10-11,13-14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMWCIQZXVOZEGG-SGSZINLADJ" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,3,4-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01243 "KEGG COMPOUND" xref: PDBeChem:I3S "PDBeChem" is_a: CHEBI:25450 ! myo-inositol trisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_acid_of CHEBI:58414 ! 1D-myo-inositol 1,3,4-trisphosphate(6-) [Term] id: CHEBI:18229 name: deacetoxycephalosporin C alt_id: CHEBI:14097 alt_id: CHEBI:4334 def: "A cephalosporin that has formula C14H19N3O6S." [] synonym: "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C14H19N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "DAOC" RELATED [KEGG COMPOUND:] synonym: "De(acetyloxy)cephalosporin C" RELATED [ChemIDplus:] synonym: "Deacetoxycephalosporin C" EXACT [KEGG COMPOUND:] synonym: "Desacetoxycephalosphorin C" RELATED [ChemIDplus:] synonym: "InChI=1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1/f/h16,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQIJOYQWYKBOW-RPIFATOEDE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26924-74-3 "CAS Registry Number" xref: KEGG COMPOUND:C06565 "KEGG COMPOUND" is_a: CHEBI:23066 ! cephalosporin relationship: has_functional_parent CHEBI:15776 ! cephalosporin C relationship: is_conjugate_acid_of CHEBI:58415 ! deacetoxycephalosporin C(1-) [Term] id: CHEBI:182290 name: N,N'-diethylethylenediamine alt_id: CHEBI:48239 synonym: "CCNCCNCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CJKRXEBLWJVYJD-UHFFFAOYAI" RELATED InChIKey [ChEBI:] is_a: CHEBI:46687 ! diazaalkane [Term] id: CHEBI:18230 name: chlorophyll a alt_id: CHEBI:13974 alt_id: CHEBI:23157 alt_id: CHEBI:3631 alt_id: CHEBI:48807 synonym: "(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium" RELATED [ChemIDplus:] synonym: "[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoato(2-)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H72MgN4O5" RELATED FORMULA [ChEBI:] synonym: "C55H72MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "Chlorophyll" RELATED [ChemIDplus:] synonym: "CHLOROPHYLL A" EXACT [PDBeChem:] synonym: "Chlorophyll a" EXACT [KEGG COMPOUND:] xref: Beilstein:1208847 "Beilstein Registry Number" xref: Beilstein:4651978 "Beilstein Registry Number" xref: ChemIDplus:479-61-8 "CAS Registry Number" xref: COMe:MOL000003 "COMe" xref: Gmelin:475109 "Gmelin Registry Number" xref: KEGG COMPOUND:479-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C05306 "KEGG COMPOUND" xref: PDBeChem:CLA "PDBeChem" is_a: CHEBI:28966 ! chlorophyll relationship: has_functional_parent CHEBI:16900 ! chlorophyllide a relationship: is_conjugate_acid_of CHEBI:58416 ! chlorophyll a(1-) [Term] id: CHEBI:18231 name: arsenic acid alt_id: CHEBI:22631 alt_id: CHEBI:2843 def: "An arsenic oxoacid that has formula AsH3O4." [] synonym: "[AsO(OH)3]" RELATED [IUPAC:] synonym: "arsenic acid" EXACT [IUPAC:] synonym: "Arsenic acid" EXACT [KEGG COMPOUND:] synonym: "arsoric acid" RELATED [IUPAC:] synonym: "AsH3O4" RELATED FORMULA [ChEBI:] synonym: "H3AsO4" RELATED [IUPAC:] synonym: "H3AsO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/f/h2-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-AHTNDGLTCQ" RELATED InChIKey [ChEBI:] synonym: "O[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Orthoarsenic acid" RELATED [KEGG COMPOUND:] synonym: "tetraoxoarsenic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogen tetraoxoarsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7778-39-4 "CAS Registry Number" xref: Gmelin:2294 "Gmelin Registry Number" xref: KEGG COMPOUND:7778-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01478 "KEGG COMPOUND" is_a: CHEBI:33407 ! arsenic oxoacid relationship: is_conjugate_acid_of CHEBI:48600 ! arsenate(1-) [Term] id: CHEBI:18232 name: D-galactosamine 6-phosphate alt_id: CHEBI:12934 alt_id: CHEBI:20953 alt_id: CHEBI:4137 def: "A galactosamine phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-6-O-phosphono-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Galactosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-galactosamine 6-phosphate" EXACT [UniProt:] synonym: "InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMJOUIAFHJHBW-GJYIKKEDDA" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06377 "KEGG COMPOUND" is_a: CHEBI:24154 ! galactosamine phosphate relationship: has_functional_parent CHEBI:28328 ! D-galactosamine [Term] id: CHEBI:18234 name: alpha,alpha'-trehalose 6-mycolate alt_id: CHEBI:10199 alt_id: CHEBI:12283 alt_id: CHEBI:22363 def: "A trehalose mycolate compound with the mycolate group attached to the 6-position of alpha,alpha'-trehalose." [] synonym: "6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha'-Trehalose 6-mycolate" EXACT [KEGG COMPOUND:] synonym: "C44H82O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIYJLQPZULMTGY-HNBCZZSGBG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04218 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01160001 "LIPID MAPS instance" is_a: CHEBI:27083 ! trehalose mycolate [Term] id: CHEBI:18236 name: 6-demethylsterigmatocystin alt_id: CHEBI:12239 alt_id: CHEBI:20711 alt_id: CHEBI:2178 def: "A sterigmatocystin that has formula C17H10O6." [] synonym: "(3aR,12cS)-6,8-dihydroxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Demethylsterigmatocystin" EXACT [KEGG COMPOUND:] synonym: "6-demethylsterigmatocystin" EXACT [ChEBI:] synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(O)c2c1oc1cccc(O)c1c2=O" RELATED SMILES [ChEBI:] synonym: "C17H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "demethylsterigmatocystin" RELATED [ChemIDplus:] synonym: "InChI=1/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQQOEIJLJPCYJR-BWKAKNAABP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30461-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C03683 "KEGG COMPOUND" xref: LIPID MAPS:LMPK10000002 "LIPID MAPS instance" is_a: CHEBI:26759 ! sterigmatocystins [Term] id: CHEBI:18237 name: glutamic acid alt_id: CHEBI:109379 alt_id: CHEBI:24314 alt_id: CHEBI:5431 def: "An alpha-amino acid that has formula C5H9NO4." [] synonym: "2-Aminoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "Glutaminsaeure" RELATED [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-AUDIXQRPCX" RELATED InChIKey [ChEBI:] synonym: "NC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723799 "Beilstein Registry Number" xref: ChemIDplus:617-65-2 "CAS Registry Number" xref: Gmelin:101971 "Gmelin Registry Number" xref: KEGG COMPOUND:C00302 "KEGG COMPOUND" xref: NIST Chemistry WebBook:617-65-2 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50329 ! 2-carboxyethyl group relationship: is_conjugate_acid_of CHEBI:14321 ! glutamate(1-) [Term] id: CHEBI:18238 name: 3-demethylubiquinone-9 alt_id: CHEBI:11784 alt_id: CHEBI:1491 alt_id: CHEBI:20002 def: "An ubiquinone that has formula C53H80O4." [] synonym: "2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Demethylubiquinone-9" EXACT [KEGG COMPOUND:] synonym: "C53H80O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+" RELATED InChI [ChEBI:] synonym: "InChIKey=YFPCPZJYSKOLNK-NSCWJZNLBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2688842 "Beilstein Registry Number" xref: KEGG COMPOUND:C03226 "KEGG COMPOUND" is_a: CHEBI:16389 ! ubiquinones relationship: is_conjugate_acid_of CHEBI:58417 ! 3-demethylubiquinone-9(1-) [Term] id: CHEBI:18239 name: di-trans,poly-cis-decaprenyl diphosphate alt_id: CHEBI:10543 alt_id: CHEBI:12808 alt_id: CHEBI:23654 def: "A decaprenyl diphosphate that has formula C50H84O7P2." [] synonym: "(2E,6E,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H84O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "di-trans,poly-cis-decaprenyl diphosphate" EXACT [ChEBI:] synonym: "di-trans,poly-cis-Decaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "ditrans,polycis-decaprenyl diphosphate" RELATED [JCBN:] synonym: "InChI=1/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+/f/h51-52,54H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-VFEJTOMKDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04509 "KEGG COMPOUND" is_a: CHEBI:53043 ! decaprenyl diphosphate relationship: is_conjugate_acid_of CHEBI:58418 ! di-trans,poly-cis-decaprenyl diphosphate(3-) [Term] id: CHEBI:18240 name: 4-hydroxy-L-proline alt_id: CHEBI:11999 alt_id: CHEBI:1852 def: "A hydroxypyrrolidine that has formula C5H9NO3." [] synonym: "(2S)-4-hydroxypyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-YIPYZGPODM" RELATED InChIKey [ChEBI:] synonym: "L-Hydroxyproline" RELATED [KEGG COMPOUND:] synonym: "OC1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:51-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C01015 "KEGG COMPOUND" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46773 ! hydroxypyrrolidine relationship: has_functional_parent CHEBI:17203 ! L-proline relationship: is_tautomer_of CHEBI:58419 ! 4-hydroxy-L-proline zwitterion [Term] id: CHEBI:18241 name: 2'-deoxyribonucleoside 5'-monophosphate alt_id: CHEBI:11395 alt_id: CHEBI:13587 alt_id: CHEBI:14120 alt_id: CHEBI:19253 alt_id: CHEBI:23637 alt_id: CHEBI:4423 alt_id: CHEBI:4425 def: "A 2'-deoxyribonucleoside monophosphate compound with the phosphate group in the 5'-position." [] synonym: "2'-Deoxynucleoside 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxynucleoside 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "2'-deoxynucleoside 5'-phosphate" RELATED [UniProt:] synonym: "2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:] synonym: "C5H10O6PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxynucleoside 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxynucleoside phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00676 "KEGG COMPOUND" xref: KEGG COMPOUND:C03607 "KEGG COMPOUND" is_a: CHEBI:19257 ! 2'-deoxyribonucleoside monophosphate is_a: CHEBI:37016 ! 2'-deoxyribonucleoside 5'-phosphate [Term] id: CHEBI:18242 name: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid alt_id: CHEBI:10466 alt_id: CHEBI:12805 alt_id: CHEBI:23281 alt_id: CHEBI:23302 def: "A cyclohexadienecarboxylic acid that has formula C10H14O4." [] synonym: "(2S,3R)-2,3-dihydroxy-2,3-dihydro-p-cumate" RELATED [IUBMB:] synonym: "C10H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-2,3-Dihydroxy-2,3-dihydro-p-cumate" RELATED [KEGG COMPOUND:] synonym: "cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=BUZNWVREDOAOGD-GXUMHACMDV" RELATED InChIKey [ChEBI:] synonym: "rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0379 "UM-BBD compID" xref: KEGG COMPOUND:C06579 "KEGG COMPOUND" is_a: CHEBI:23468 ! cyclohexadienecarboxylic acid relationship: is_conjugate_acid_of CHEBI:58420 ! cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate [Term] id: CHEBI:18243 name: dopamine alt_id: CHEBI:104584 alt_id: CHEBI:11695 alt_id: CHEBI:11930 alt_id: CHEBI:14203 alt_id: CHEBI:1764 alt_id: CHEBI:197840 alt_id: CHEBI:225235 alt_id: CHEBI:23886 alt_id: CHEBI:43686 def: "A catecholamine that has formula C8H11NO2." [] synonym: "2-(3,4-dihydroxyphenyl)ethylamine" RELATED [ChEBI:] synonym: "2-(3,4-Dihydroxyphenyl)ethylamine" RELATED [KEGG COMPOUND:] synonym: "3,4-Dihydroxyphenethylamine" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxytyramine" RELATED [ChemIDplus:] synonym: "4-(2-aminoethyl)-1,2-benzenediol" RELATED [ChEBI:] synonym: "4-(2-Aminoethyl)-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "4-(2-aminoethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Aminoethyl)benzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "4-(2-aminoethyl)catechol" RELATED [ChemIDplus:] synonym: "4-(2-aminoethyl)pyrocatechol" RELATED [ChemIDplus:] synonym: "C8H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyepinephrine" RELATED [DrugBank:] synonym: "dopamina" RELATED INN [ChemIDplus:] synonym: "dopamine" RELATED INN [ChEBI:] synonym: "Dopamine" EXACT [KEGG COMPOUND:] synonym: "dopaminum" RELATED INN [ChemIDplus:] synonym: "Hydroxytyramin" RELATED [DrugBank:] synonym: "InChI=1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VYFYYTLLBUKUHU-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "NCCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:51-61-6 "CAS Registry Number" xref: DrugBank:DB00988 "DrugBank" xref: KEGG COMPOUND:C03758 "KEGG COMPOUND" is_a: CHEBI:33567 ! catecholamine relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:38147 ! cardiotonic drug [Term] id: CHEBI:18244 name: 1-alkyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:11271 alt_id: CHEBI:19014 alt_id: CHEBI:19017 alt_id: CHEBI:19019 alt_id: CHEBI:602 is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:18245 name: carboxylato group alt_id: CHEBI:29350 synonym: "-COO(-)" RELATED [IUPAC:] synonym: "carboxylato" EXACT IUPAC_NAME [IUPAC:] synonym: "CO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:15740 ! formate [Term] id: CHEBI:18246 name: (1->4)-beta-D-glucan alt_id: CHEBI:10812 alt_id: CHEBI:23063 alt_id: CHEBI:3529 def: "A beta-D-glucan that has formula C18H32O16." [] synonym: "(1,4-beta-D-glucosyl)n" RELATED [UniProt:] synonym: "(1,4-beta-D-glucosyl)n" RELATED [IUBMB:] synonym: "(1,4-beta-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,4-beta-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "(1,4-beta-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:] synonym: "(1->4)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C6H10O6)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "1,4-beta-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "Cellulose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-CSHPIKHBBC" RELATED InChIKey [ChEBI:] synonym: "Microcrystalline cellulose" RELATED [KEGG COMPOUND:] xref: ChemIDplus:9004-34-6 "CAS Registry Number" xref: KEGG COMPOUND:9004-34-6 "CAS Registry Number" xref: KEGG COMPOUND:C00760 "KEGG COMPOUND" xref: KEGG GLYCAN:G10481 "KEGG GLYCAN" is_a: CHEBI:28793 ! beta-D-glucan [Term] id: CHEBI:18247 name: 5-amino-6-(5-phospho-D-ribitylamino)uracil alt_id: CHEBI:12107 alt_id: CHEBI:2031 def: "5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione." [] synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(5'-phosphoribitylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(5-phosphoribitylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "C9H17N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1/f/h11-13,19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=RQRINYISXYAZKL-FXWJSALTDJ" RELATED InChIKey [ChEBI:] synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:6445473 "Beilstein Registry Number" xref: KEGG COMPOUND:C04454 "KEGG COMPOUND" is_a: CHEBI:22295 ! alditol 5-phosphate is_a: CHEBI:22532 ! aminouracil is_a: CHEBI:26554 ! ribitol phosphate relationship: is_conjugate_acid_of CHEBI:58421 ! 5-amino-6-(5-phosphoribitylamino)uracil(2-) [Term] id: CHEBI:18248 name: iron atom alt_id: CHEBI:13322 alt_id: CHEBI:24872 alt_id: CHEBI:5974 def: "An iron group element atom that has formula Fe." [] synonym: "26Fe" RELATED [IUPAC:] synonym: "[Fe]" RELATED SMILES [ChEBI:] synonym: "Eisen" RELATED [ChEBI:] synonym: "Fe" RELATED [IUPAC:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "fer" RELATED [ChEBI:] synonym: "ferrum" RELATED [IUPAC:] synonym: "hierro" RELATED [ChEBI:] synonym: "InChI=1/Fe" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEYBQQBJWHFJM-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "iron" EXACT IUPAC_NAME [IUPAC:] synonym: "iron" RELATED [ChEBI:] synonym: "Iron" RELATED [KEGG COMPOUND:] xref: ChemIDplus:7439-89-6 "CAS Registry Number" xref: KEGG COMPOUND:7439-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C00023 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7439-89-6 "CAS Registry Number" xref: WebElements:Fe "WebElements" is_a: CHEBI:33356 ! iron group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:18249 name: ergosta-5,7,22,24(28)-tetraen-3beta-ol alt_id: CHEBI:14213 alt_id: CHEBI:4824 def: "A 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24." [] synonym: "(22E)-24-methylcholesta-5,7,22,24(24(1))-tetraen-3beta-ol" RELATED [IUPAC:] synonym: "(22E)-ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\C(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Ergosta-5,7,22,24(241)-tetraen-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQFQJKZSFOZDJY-CVGLIYDEBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2397531 "Beilstein Registry Number" xref: KEGG COMPOUND:C05440 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:18250 name: chondroitin 4'-sulfate alt_id: CHEBI:13990 alt_id: CHEBI:23222 alt_id: CHEBI:3674 synonym: "(C14H21NO14S)n" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:37397 ! chondroitin sulfate relationship: is_conjugate_acid_of CHEBI:58422 ! (2S,3S,4S,5R,6R)-6-{[(2R,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfonatooxy)oxan-4-yl]oxy}-4,5-dihydroxy-3-methyloxane-2-carboxylate [Term] id: CHEBI:18251 name: UDP-D-galactofuranose alt_id: CHEBI:13486 alt_id: CHEBI:22098 alt_id: CHEBI:9839 def: "A UDP-D-galactose that has formula C15H24N2O17P2." [] synonym: "[H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQLQOXLUCGXKHS-JVBNKOJHDK" RELATED InChIKey [ChEBI:] synonym: "UDP-D-galacto-1,4-furanose" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(D-galactofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C03733 "KEGG COMPOUND" is_a: CHEBI:18307 ! UDP-D-galactose relationship: is_conjugate_acid_of CHEBI:58423 ! UDP-D-galactofuranose(2-) [Term] id: CHEBI:18252 name: zymosterol alt_id: CHEBI:10131 alt_id: CHEBI:12172 alt_id: CHEBI:20646 alt_id: CHEBI:27370 def: "A 3beta-sterol that has formula C27H44O." [] synonym: "5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "delta8,24-Cholestadien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGSJXLIKVBJVRY-XTGBIJOFBJ" RELATED InChIKey [ChEBI:] synonym: "Zymosterol" EXACT [KEGG COMPOUND:] synonym: "zymostrol" RELATED [IUBMB:] xref: Beilstein:2568614 "Beilstein Registry Number" xref: ChemIDplus:128-33-6 "CAS Registry Number" xref: KEGG COMPOUND:128-33-6 "CAS Registry Number" xref: KEGG COMPOUND:C05437 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010066 "LIPID MAPS instance" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:18253 name: 5-guanidino-2-oxopentanoate alt_id: CHEBI:12129 alt_id: CHEBI:20572 def: "A 2-oxo monocarboxylic acid anion that has formula C6H10N3O3." [] synonym: "2-oxo-5-guanidino-pentanoate" RELATED [ChEBI:] synonym: "2-oxo-5-guanidinopentanoate" RELATED [ChEBI:] synonym: "5-carbamimidamido-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-guanidino-2-oxo-pentanoate" RELATED [UniProt:] synonym: "5-guanidino-2-oxopentanoate" EXACT [ChEBI:] synonym: "C6H10N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/p-1/fC6H10N3O3/h7,9H,8H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHXJXXVVHMET-IUHXLBQUCS" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C03771 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:28116 ! 5-guanidino-2-oxopentanoic acid [Term] id: CHEBI:18254 name: ribonucleoside alt_id: CHEBI:13014 alt_id: CHEBI:13015 alt_id: CHEBI:21085 alt_id: CHEBI:26560 alt_id: CHEBI:4240 alt_id: CHEBI:8844 synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ribonucleoside" EXACT [KEGG COMPOUND:] synonym: "ribonucleosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C00911 "KEGG COMPOUND" is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:47019 ! dihydroxytetrahydrofuran [Term] id: CHEBI:18255 name: nebularine alt_id: CHEBI:14969 alt_id: CHEBI:7490 def: "A purine ribonucleoside that has formula C10H12N4O4." [] synonym: "9-(beta-D-ribofuranosyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRWXACSTFXYYMV-FDDDBJFABN" RELATED InChIKey [ChEBI:] synonym: "N-D-Ribosylpurine" RELATED [KEGG COMPOUND:] synonym: "Nebularine" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12" RELATED SMILES [ChEBI:] synonym: "Purine nucleoside" RELATED [KEGG COMPOUND:] synonym: "Purine riboside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:550-33-4 "CAS Registry Number" xref: KEGG COMPOUND:9030-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C01736 "KEGG COMPOUND" is_a: CHEBI:26399 ! purine ribonucleoside [Term] id: CHEBI:18256 name: 4-formylbenzenesulfonic acid alt_id: CHEBI:1935 alt_id: CHEBI:20366 def: "An arenesulfonic acid that has formula C7H6O4S." [] synonym: "4-Formylbenzenesulfonate" RELATED [KEGG COMPOUND:] synonym: "4-formylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfobenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C7H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSAOGXMGZVFIIE-BGGKNDAXCY" RELATED InChIKey [ChEBI:] synonym: "p-formylbenzenesulphonic acid" RELATED [ChemIDplus:] xref: Beilstein:2718823 "Beilstein Registry Number" xref: ChemIDplus:5363-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C06679 "KEGG COMPOUND" is_a: CHEBI:33555 ! arenesulfonic acid relationship: is_conjugate_acid_of CHEBI:11987 ! 4-formylbenzenesulfonate [Term] id: CHEBI:18257 name: ornithine alt_id: CHEBI:7784 def: "An alpha-amino acid that has formula C5H12N2O2." [] synonym: "2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diaminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "2,5-Diaminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-FZOZFQFYCX" RELATED InChIKey [ChEBI:] synonym: "NCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Orn" RELATED [IUPAC:] synonym: "ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ornithine" EXACT [KEGG COMPOUND:] xref: Beilstein:1722296 "Beilstein Registry Number" xref: Gmelin:847696 "Gmelin Registry Number" xref: KEGG COMPOUND:C01602 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid relationship: is_conjugate_acid_of CHEBI:32964 ! ornithinate relationship: is_conjugate_base_of CHEBI:46912 ! ornithinium(1+) [Term] id: CHEBI:18258 name: 3,3',5-triiodo-L-thyronine alt_id: CHEBI:11701 alt_id: CHEBI:11702 alt_id: CHEBI:13059 alt_id: CHEBI:19894 alt_id: CHEBI:45840 alt_id: CHEBI:9722 def: "An iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions." [] synonym: "3,3',5-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,3'-Triiodo-L-thyronine" RELATED [KEGG COMPOUND:] synonym: "3,5,3'-Triiodothyronine" RELATED [KEGG COMPOUND:] synonym: "3,5,3'TRIIODOTHYRONINE" RELATED [PDBeChem:] synonym: "4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC:] synonym: "C15H12I3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUYYCJSJGJYCDS-YROMPDBNDH" RELATED InChIKey [ChEBI:] synonym: "L-3,5,3'-Triiodothyronine" RELATED [KEGG COMPOUND:] synonym: "L-T3" RELATED [ChemIDplus:] synonym: "liothyronine" RELATED INN [ChEBI:] synonym: "Liothyronine" RELATED [KEGG COMPOUND:] synonym: "liothyroninum" RELATED INN [ChemIDplus:] synonym: "liotironina" RELATED INN [ChemIDplus:] synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine" RELATED [IUPAC:] synonym: "T3" RELATED [ChEBI:] synonym: "Tertroxin" RELATED BRAND_NAME [DrugBank:] synonym: "Tresitope" RELATED BRAND_NAME [DrugBank:] synonym: "Triiodothyronine" RELATED [KEGG COMPOUND:] xref: Beilstein:2710227 "Beilstein Registry Number" xref: ChemIDplus:6893-02-3 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: DrugBank:DB00279 "DrugBank" xref: KEGG COMPOUND:6893-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C02465 "KEGG COMPOUND" xref: PDBeChem:T3 "PDBeChem" is_a: CHEBI:24864 ! iodothyronine [Term] id: CHEBI:18259 name: N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramide alt_id: CHEBI:12452 alt_id: CHEBI:12557 alt_id: CHEBI:21508 alt_id: CHEBI:21513 alt_id: CHEBI:24252 alt_id: CHEBI:5388 def: "A glycotetraosylceramide with an unspecified N-acyl substituent attached to the ceramide nitrogen." [] synonym: "C45H79N2O23R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "GalNAc-1->3-Gal-1->4-Gal-1->4-Glc-Cer" RELATED [ChemIDplus:] synonym: "Gb4 Globoside" RELATED [ChemIDplus:] synonym: "Gb4 Globotetraosyl ceramide" RELATED [ChemIDplus:] synonym: "Gb4Cer" RELATED [ChemIDplus:] synonym: "Gbose4Cer" RELATED [ChemIDplus:] synonym: "Globoside" RELATED [KEGG COMPOUND:] synonym: "Globoside GL-4" RELATED [ChemIDplus:] synonym: "Globoside I" RELATED [KEGG COMPOUND:] synonym: "Globotetraosyl ceramide" RELATED [ChemIDplus:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramides" RELATED [ChEBI:] synonym: "N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Slt-iiv receptor" RELATED [ChemIDplus:] synonym: "VT2vp1 Receptor" RELATED [ChemIDplus:] xref: ChemIDplus:11034-93-8 "CAS Registry Number" xref: KEGG COMPOUND:11034-93-8 "CAS Registry Number" xref: KEGG COMPOUND:C03272 "KEGG COMPOUND" is_a: CHEBI:23075 ! glycotetraosylceramide [Term] id: CHEBI:18260 name: alpha-D-aldosyl beta-D-fructoside alt_id: CHEBI:10228 alt_id: CHEBI:12303 alt_id: CHEBI:12304 alt_id: CHEBI:22370 synonym: "alpha-D-Aldosyl beta-D-fructoside" EXACT [KEGG COMPOUND:] synonym: "alpha-D-aldosyl beta-D-fructoside" EXACT [UniProt:] synonym: "alpha-D-aldosyl beta-D-fructosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C04219 "KEGG COMPOUND" is_a: CHEBI:24111 ! fructoside is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:18261 name: N-carbamoyl-beta-alanine alt_id: CHEBI:12495 alt_id: CHEBI:125482 alt_id: CHEBI:1671 alt_id: CHEBI:21690 alt_id: CHEBI:46352 def: "A beta-alanine derivative that has formula C4H8N2O3." [] synonym: "3-(carbamoylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(aminocarbonyl)amino]propanoic acid" RELATED [ChEBI:] synonym: "3-Ureidopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-Ureidopropionate" RELATED [KEGG COMPOUND:] synonym: "beta-Ureidopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JSJWCHRYRHKBBW-LWCJSJAMCM" RELATED InChIKey [ChEBI:] synonym: "N-(aminocarbonyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "N-(AMINOCARBONYL)-BETA-ALANINE" RELATED [PDBeChem:] synonym: "N-carbamoyl-beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carbamoyl-beta-alanine" EXACT [ChEBI:] synonym: "N-Carbamoyl-beta-alanine" EXACT [KEGG COMPOUND:] synonym: "NC(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1705263 "Beilstein Registry Number" xref: ChemIDplus:462-88-4 "CAS Registry Number" xref: Gmelin:675230 "Gmelin Registry Number" xref: KEGG COMPOUND:C02642 "KEGG COMPOUND" xref: PDBeChem:URP "PDBeChem" is_a: CHEBI:22823 ! beta-alanine derivative relationship: is_conjugate_acid_of CHEBI:11892 ! N-carbamoyl-beta-alaninate [Term] id: CHEBI:18262 name: laurate alt_id: CHEBI:125833 alt_id: CHEBI:14187 alt_id: CHEBI:23863 def: "A straight-chain saturated fatty acid anion that has formula C12H23O2." [] synonym: "C12H23O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]10-COO(-)" RELATED [IUPAC:] synonym: "dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1/fC12H23O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=POULHZVOKOAJMA-CAAKPJSCCF" RELATED InChIKey [ChEBI:] xref: Beilstein:3588839 "Beilstein Registry Number" xref: ChEBI:C02679 "KEGG COMPOUND" xref: Gmelin:333430 "Gmelin Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion relationship: is_conjugate_base_of CHEBI:30805 ! lauric acid [Term] id: CHEBI:18263 name: 1-(5-phospho-D-ribosyl)-ATP alt_id: CHEBI:11192 alt_id: CHEBI:11196 alt_id: CHEBI:18970 alt_id: CHEBI:8167 def: "A 5-phosphoribosyl-ATP that has formula C15H25N5O20P4." [] synonym: "1-(5-phospho-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-phospho-D-ribosyl)-ATP" EXACT [ChEBI:] synonym: "1-(5-Phosphoribosyl)-ATP" RELATED [KEGG COMPOUND:] synonym: "C15H25N5O20P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1/f/h25-26,28-29,31,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=RKNHJBVBFHDXGR-LNYLJFDGDA" RELATED InChIKey [ChEBI:] synonym: "N1-(5-Phospho-D-ribosyl)-ATP" RELATED [KEGG COMPOUND:] synonym: "N1-(5-phospho-D-ribosyl)-ATP" RELATED [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:] synonym: "Phosphoribosyl-ATP" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02739 "KEGG COMPOUND" is_a: CHEBI:20629 ! 5-phosphoribosyl-ATP relationship: is_conjugate_acid_of CHEBI:58424 ! 1-(5-phospho-D-ribosyl)-ATP(6-) [Term] id: CHEBI:18265 name: 2-aminopteridin-4-ol alt_id: CHEBI:114967 alt_id: CHEBI:11513 def: "A pterin that has formula C6H5N5O." [] synonym: "2-aminopteridin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h12H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNXQXTQTPAJEJL-GVINCRARCX" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(O)c2nccnc2n1" RELATED SMILES [ChEBI:] xref: Beilstein:910525 "Beilstein Registry Number" xref: ChemIDplus:2236-60-4 "CAS Registry Number" is_a: CHEBI:26374 ! pterin relationship: is_tautomer_of CHEBI:37105 ! 2-aminopteridin-4(1H)-one relationship: is_tautomer_of CHEBI:44992 ! 2-aminopteridin-4(3H)-one [Term] id: CHEBI:18266 name: 1D-4-O-methyl-myo-inositol alt_id: CHEBI:11349 alt_id: CHEBI:1918 alt_id: CHEBI:20301 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "(1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-4-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-4-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "4-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-GESKJZQWBD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06352 "KEGG COMPOUND" is_a: CHEBI:25270 ! methyl myo-inositols [Term] id: CHEBI:18267 name: 5-oxo-4,5-dihydro-2-furylacetic acid alt_id: CHEBI:11871 alt_id: CHEBI:11923 alt_id: CHEBI:1239 alt_id: CHEBI:20269 def: "A 5-oxo-2-furylacetic acid that has formula C6H6O4." [] synonym: "(5-oxo-4,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-2,3-dihydrofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "3-Oxoadipate enol-lactone" RELATED [KEGG COMPOUND:] synonym: "3-oxoadipate enol-lactone" RELATED [ChEBI:] synonym: "4,5-Dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "5-Oxo-4,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "5-oxo-4,5-dihydrofuran-2-acetate" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEHSARSWGDCEX-QDQILVOLCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03586 "KEGG COMPOUND" is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid relationship: is_conjugate_acid_of CHEBI:58425 ! 5-oxo-4,5-dihydro-2-furylacetate [Term] id: CHEBI:18268 name: D-glucurono-6,3-lactone alt_id: CHEBI:12976 alt_id: CHEBI:21018 alt_id: CHEBI:4181 def: "A glucuronolactone that has formula C6H8O6." [] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucofuranuronic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-Glucurone" RELATED [KEGG COMPOUND:] synonym: "D-Glucuronic acid lactone" RELATED [ChemIDplus:] synonym: "D-Glucurono-3,6-lactone" RELATED [KEGG COMPOUND:] synonym: "D-glucurono-6,3-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucuronolactone" RELATED [KEGG COMPOUND:] synonym: "Glucofuranurono-6,3-lactone" RELATED [KEGG COMPOUND:] synonym: "Glucurolactone" RELATED [ChemIDplus:] synonym: "Glucurone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYUXSRADSPPKRZ-SKNVOMKLBS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32449-92-6 "CAS Registry Number" xref: KEGG COMPOUND:32449-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C02670 "KEGG COMPOUND" is_a: CHEBI:24301 ! glucuronolactone relationship: has_functional_parent CHEBI:4178 ! D-glucuronic acid [Term] id: CHEBI:18269 name: (1->6)-alpha-D-glucan alt_id: CHEBI:10818 alt_id: CHEBI:23650 alt_id: CHEBI:4467 def: "A polymer composed of repeating (1->6)-alpha-linked anhydroglucose units." [] synonym: "(1,6-alpha-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,6-alpha-D-glucosyl)n" RELATED [UniProt:] synonym: "(1,6-alpha-D-glucosyl)n" RELATED [IUBMB:] synonym: "(C12H20O10)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "1,6-alpha-D-Glucan" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00372 "KEGG COMPOUND" is_a: CHEBI:22385 ! alpha-D-glucan [Term] id: CHEBI:18271 name: 2',3'-cyclic nucleotide alt_id: CHEBI:14670 alt_id: CHEBI:19216 alt_id: CHEBI:827 synonym: "2',3'-Cyclic nucleotide" EXACT [KEGG COMPOUND:] synonym: "2',3'-cyclic nucleotides" RELATED [ChEBI:] synonym: "a nucleoside 2',3'-cyclic phosphate" RELATED [UniProt:] synonym: "C5H8O6PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nucleoside 2',3'-cyclic phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01240 "KEGG COMPOUND" is_a: CHEBI:23447 ! cyclic nucleotide [Term] id: CHEBI:18272 name: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide alt_id: CHEBI:12635 alt_id: CHEBI:1982 alt_id: CHEBI:20498 def: "A glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen." [] synonym: "5'-Phosphoribosyl-N-formylglycinamide" RELATED [KEGG COMPOUND:] synonym: "C8H15N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1/f/h9-10,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=VDXLUNDMVKSKHO-HIFQRVDHDY" RELATED InChIKey [ChEBI:] synonym: "N-(N-formylglycyl)-5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyl-GAR" RELATED [KEGG COMPOUND:] synonym: "N-Formylglycinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04376 "KEGG COMPOUND" is_a: CHEBI:24367 ! glycinamide ribonucleotide relationship: is_conjugate_acid_of CHEBI:58426 ! N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-) [Term] id: CHEBI:18274 name: 2'-deoxyribonucleoside alt_id: CHEBI:1083 alt_id: CHEBI:11394 alt_id: CHEBI:11567 alt_id: CHEBI:11568 alt_id: CHEBI:19259 alt_id: CHEBI:19560 alt_id: CHEBI:4421 synonym: "2'-deoxynucleoside" RELATED [UniProt:] synonym: "2'-Deoxynucleoside" RELATED [KEGG COMPOUND:] synonym: "2'-deoxyribonucleosides" RELATED [ChEBI:] synonym: "2-Deoxy-D-ribosyl-base" RELATED [KEGG COMPOUND:] synonym: "Deoxynucleoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02269 "KEGG COMPOUND" xref: KEGG COMPOUND:C03216 "KEGG COMPOUND" is_a: CHEBI:23636 ! deoxyribonucleoside is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:18276 name: dihydrogen alt_id: CHEBI:13350 alt_id: CHEBI:25363 alt_id: CHEBI:5785 def: "An elemental hydrogen that has formula H2." [] synonym: "[H][H]" RELATED SMILES [ChEBI:] synonym: "dihydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen" EXACT [ChEBI:] synonym: "H2" RELATED [IUPAC:] synonym: "H2" RELATED [KEGG COMPOUND:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "Hydrogen" RELATED [KEGG COMPOUND:] synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "molecular hydrogen" RELATED [ChEBI:] xref: ChemIDplus:1333-74-0 "CAS Registry Number" xref: Gmelin:3 "Gmelin Registry Number" xref: KEGG COMPOUND:1333-74-0 "CAS Registry Number" xref: KEGG COMPOUND:C00282 "KEGG COMPOUND" xref: MolBase:748 "MolBase" xref: NIST Chemistry WebBook:1333-74-0 "CAS Registry Number" is_a: CHEBI:25362 ! homoatomic molecule is_a: CHEBI:33260 ! elemental hydrogen [Term] id: CHEBI:18277 name: N-(5-phospho-beta-D-ribosyl)anthranilate alt_id: CHEBI:12431 alt_id: CHEBI:12432 alt_id: CHEBI:21472 alt_id: CHEBI:21488 synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1/fC12H13NO9P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PMFMJXPRNJUYMB-UXXHFDAZDB" RELATED InChIKey [ChEBI:] synonym: "N-(2-carboxylatophenyl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "N-(2-carboxylatophenyl)-beta-D-ribofuranosylamine 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:] synonym: "N-(5-Phospho-beta-D-ribosyl)anthranilate" EXACT [KEGG COMPOUND:] synonym: "N-(5-Phospho-D-ribosyl)anthranilate" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C04302 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:7091 ! N-(5-phospho-beta-D-ribosyl)anthranilic acid [Term] id: CHEBI:18278 name: N-acetyl-D-glucosaminyldiphosphodolichol alt_id: CHEBI:12458 alt_id: CHEBI:12568 alt_id: CHEBI:21535 alt_id: CHEBI:7136 def: "A glucosaminylphosphodolichol that has formula C28H51NO12P2(C5H8)n." [] synonym: "C28H51NO12P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C33H59NO12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1/f/h34,39,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSVKTXNITHYTDN-ASDQQWLXDB" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-glucosaminyl-diphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosaminyldiphosphodolichol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04500 "KEGG COMPOUND" xref: KEGG GLYCAN:G00001 "KEGG GLYCAN" is_a: CHEBI:24274 ! glucosaminylphosphodolichol relationship: is_conjugate_acid_of CHEBI:58427 ! (6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl {[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate [Term] id: CHEBI:18280 name: phenylglyoxylic acid alt_id: CHEBI:10323 alt_id: CHEBI:190585 alt_id: CHEBI:25993 alt_id: CHEBI:39582 synonym: "2-oxo-2-phenylacetic acid" RELATED [ChemIDplus:] synonym: "2-phenylethanoic acid" RELATED [ChemIDplus:] synonym: "alpha-ketophenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Oxo-benzeneacetic acid" RELATED [KEGG COMPOUND:] synonym: "benzeneglyoxylic acid" RELATED [ChemIDplus:] synonym: "BENZOYL-FORMIC ACID" RELATED [PDBeChem:] synonym: "Benzoylformate" RELATED [KEGG COMPOUND:] synonym: "Benzoylformic acid" RELATED [KEGG COMPOUND:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAQJJMHZNSSFSM-KZFATGLACS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "oxo(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylglyoxylate" RELATED [KEGG COMPOUND:] synonym: "Phenylglyoxylic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:606718 "Beilstein Registry Number" xref: ChemIDplus:611-73-4 "CAS Registry Number" xref: Gmelin:102031 "Gmelin Registry Number" xref: KEGG COMPOUND:611-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C02137 "KEGG COMPOUND" xref: NIST Chemistry WebBook:611-73-4 "CAS Registry Number" xref: PDBeChem:173 "PDBeChem" relationship: has_functional_parent CHEBI:16891 ! glyoxylic acid relationship: is_conjugate_acid_of CHEBI:36656 ! phenylglyoxylate [Term] id: CHEBI:18281 name: 2,5-didehydro-D-gluconic acid alt_id: CHEBI:1070 alt_id: CHEBI:19378 def: "A diketoaldonic acid that has formula C6H8O7." [] synonym: "2,5-Diketogluconic acid" RELATED [KEGG COMPOUND:] synonym: "2,5-Dioxo-D-gluconic acid" RELATED [ChemIDplus:] synonym: "[H][C@@](O)(C(=O)CO)[C@]([H])(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-threo-2,5-Hexodiulosonic acid" RELATED [ChEBI:] synonym: "D-threo-hexo-2,5-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RXMWXENJQAINCC-HPXCYCQKDL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2595-33-7 "CAS Registry Number" xref: KEGG COMPOUND:2595-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C02780 "KEGG COMPOUND" is_a: CHEBI:33507 ! diketoaldonic acid relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid relationship: is_conjugate_acid_of CHEBI:11449 ! 2,5-didehydro-D-gluconate [Term] id: CHEBI:18282 name: nucleobase alt_id: CHEBI:13873 alt_id: CHEBI:25598 alt_id: CHEBI:2995 is_a: CHEBI:38101 ! organonitrogen heterocyclic compound relationship: has_part CHEBI:18282 ! nucleobase [Term] id: CHEBI:18283 name: alpha,alpha-trehalose 6-phosphate alt_id: CHEBI:10201 alt_id: CHEBI:12285 alt_id: CHEBI:15252 alt_id: CHEBI:22364 def: "A trehalose phosphate that has formula C12H23O14P." [] synonym: "alpha,alpha'-Trehalose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=LABSPYBHMPDTEL-PJBKJIIUDR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Trehalose 6-phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:59815 "Beilstein Registry Number" xref: ChemIDplus:4484-88-2 "CAS Registry Number" xref: KEGG COMPOUND:4484-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C00689 "KEGG COMPOUND" is_a: CHEBI:27084 ! trehalose phosphate relationship: has_functional_parent CHEBI:16551 ! alpha,alpha-trehalose relationship: is_conjugate_acid_of CHEBI:58429 ! alpha,alpha-trehalose 6-phosphate(2-) [Term] id: CHEBI:18284 name: thiamine(1+) triphosphate(1-) alt_id: CHEBI:15232 alt_id: CHEBI:26946 def: "A thiamine phosphate that has formula C12H19N4O10P3S." [] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N4O10P3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/f/h17,20,22H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IWLROWZYZPNOFC-OHVCCWHBCA" RELATED InChIKey [ChEBI:] synonym: "TTP" RELATED [ChEBI:] xref: Beilstein:3812917 "Beilstein Registry Number" xref: ChemIDplus:3475-65-8 "CAS Registry Number" is_a: CHEBI:26945 ! thiamine phosphate relationship: is_conjugate_base_of CHEBI:9534 ! thiamine(1+) triphosphate [Term] id: CHEBI:18285 name: (S)-stylopine alt_id: CHEBI:11073 alt_id: CHEBI:18802 alt_id: CHEBI:2153 def: "A berberine alkaloid that has formula C19H17NO4." [] synonym: "(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Stylopine" EXACT [KEGG COMPOUND:] synonym: "(S)-stylopine" EXACT [ChEBI:] synonym: "6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" RELATED [KEGG COMPOUND:] synonym: "6,7,12b,13e-tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" RELATED [ChEBI:] synonym: "[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "C19H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXYJCYXWJGAKQY-HNNXBMFYBI" RELATED InChIKey [ChEBI:] synonym: "Stylopine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:84-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C05175 "KEGG COMPOUND" is_a: CHEBI:22754 ! berberine alkaloid [Term] id: CHEBI:18287 name: L-fucose alt_id: CHEBI:13102 alt_id: CHEBI:21293 synonym: "(-)-fucose" RELATED [ChemIDplus:] synonym: "(-)-L-fucose" RELATED [ChemIDplus:] synonym: "6-deoxy-L-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "L-(-)-fucose" RELATED [ChemIDplus:] synonym: "L-Fuc" RELATED [JCBN:] synonym: "L-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-galactomethylose" RELATED [ChemIDplus:] xref: ChemIDplus:2438-80-4 "CAS Registry Number" is_a: CHEBI:33984 ! fucose [Term] id: CHEBI:18288 name: (S)-2-hydroxypropyl-CoM alt_id: CHEBI:11471 alt_id: CHEBI:18740 alt_id: CHEBI:382 def: "A 2-hydroxypropyl-CoM that has formula C5H12O4S2." [] synonym: "(S)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "(S)-2-hydroxypropyl-CoM" EXACT [ChEBI:] synonym: "2-(S)-Hydroxypropyl-CoM" RELATED [KEGG COMPOUND:] synonym: "2-(S)-hydroxypropyl-CoM" RELATED [UniProt:] synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-PPVLDBQADR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11498 "KEGG COMPOUND" xref: UM-BBD:c0785 "UM-BBD compID" is_a: CHEBI:24744 ! 2-hydroxypropyl-CoM relationship: is_conjugate_acid_of CHEBI:58430 ! (S)-2-hydroxypropyl-CoM(1-) relationship: is_enantiomer_of CHEBI:18354 ! (R)-2-hydroxypropyl-CoM [Term] id: CHEBI:18289 name: quinolin-2(1H)-one alt_id: CHEBI:15002 alt_id: CHEBI:26500 alt_id: CHEBI:44584 alt_id: CHEBI:850 def: "A quinolone that has formula C9H7NO." [] synonym: "2(1H)-Quinolinone" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "2-quinolone" RELATED [ChEBI:] synonym: "alpha-Quinolone" RELATED [NIST Chemistry WebBook:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbostyril" RELATED [ChemIDplus:] synonym: "InChI=1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LISFMEBWQUVKPJ-KZFATGLACF" RELATED InChIKey [ChEBI:] synonym: "o-Aminocinnamic acid lactam" RELATED [ChemIDplus:] synonym: "O=c1ccc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "quinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "QUINOLIN-2(1H)-ONE" EXACT [PDBeChem:] synonym: "Quinolin-2(1H)-one" EXACT [KEGG COMPOUND:] xref: Beilstein:2855 "Beilstein Registry Number" xref: KEGG COMPOUND:59-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C06415 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-31-4 "CAS Registry Number" xref: PDBeChem:OCH "PDBeChem" is_a: CHEBI:23765 ! quinolone relationship: is_tautomer_of CHEBI:16365 ! quinolin-2-ol [Term] id: CHEBI:18290 name: thiamine(1+) diphosphate chloride alt_id: CHEBI:26943 def: "A thiamine phosphate that has formula C12H19ClN4O7P2S." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride" RELATED [IUBMB:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "C12H19ClN4O7P2S" RELATED FORMULA [ChEBI:] synonym: "cocarboxilasa" RELATED INN [ChemIDplus:] synonym: "cocarboxylase" RELATED INN [ChemIDplus:] synonym: "cocarboxylasum" RELATED INN [ChemIDplus:] synonym: "Coenzymate" RELATED [KEGG DRUG:] synonym: "InChI=1/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H/fC12H19N4O7P2S.Cl/h17-18,20H,13H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXVCLPJQTZXJLH-VKIGQMALCO" RELATED InChIKey [ChEBI:] synonym: "thiamine diphosphate chloride" RELATED [ChEBI:] synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:] synonym: "Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide" RELATED [ChemIDplus:] xref: Beilstein:3875902 "Beilstein Registry Number" xref: ChemIDplus:154-87-0 "CAS Registry Number" xref: KEGG DRUG:D01225 "KEGG DRUG" is_a: CHEBI:26945 ! thiamine phosphate relationship: has_part CHEBI:9532 ! thiamine(1+) diphosphate [Term] id: CHEBI:18291 name: manganese atom alt_id: CHEBI:13382 alt_id: CHEBI:25153 alt_id: CHEBI:6681 def: "A manganese group element atom that has formula Mn." [] synonym: "25Mn" RELATED [IUPAC:] synonym: "[Mn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn" RELATED InChI [ChEBI:] synonym: "InChIKey=PWHULOQIROXLJO-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Mangan" RELATED [NIST Chemistry WebBook:] synonym: "manganese" RELATED [ChEBI:] synonym: "manganese" EXACT IUPAC_NAME [IUPAC:] synonym: "Manganese" RELATED [KEGG COMPOUND:] synonym: "manganeso" RELATED [ChEBI:] synonym: "manganum" RELATED [ChEBI:] synonym: "Mn" RELATED [IUPAC:] synonym: "Mn" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:7439-96-5 "CAS Registry Number" xref: KEGG COMPOUND:7439-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C00034 "KEGG COMPOUND" xref: WebElements:Mn "WebElements" is_a: CHEBI:33352 ! manganese group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:18292 name: jasmonic acid alt_id: CHEBI:14486 alt_id: CHEBI:18487 alt_id: CHEBI:603291 alt_id: CHEBI:95 def: "An oxo monocarboxylic acid that has formula C12H18O3." [] synonym: "(-)-jasmonic acid" RELATED [ChEBI:] synonym: "(-)-Jasmonic acid" RELATED [KEGG COMPOUND:] synonym: "(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid" RELATED [ChEBI:] synonym: "(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid" RELATED [LIPID MAPS:] synonym: "2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate" RELATED [IUBMB:] synonym: "C12H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNJFBWYDHIGLCU-JXYCJCKWDR" RELATED InChIKey [ChEBI:] synonym: "Jasmonate" RELATED [KEGG COMPOUND:] synonym: "Jasmonic acid" EXACT [KEGG COMPOUND:] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:6894-38-8 "CAS Registry Number" xref: KEGG COMPOUND:6894-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C08491 "KEGG COMPOUND" xref: LIPID MAPS:LMFA02020001 "LIPID MAPS instance" is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_role CHEBI:24937 ! jasmonates relationship: is_conjugate_acid_of CHEBI:58431 ! jasmonate [Term] id: CHEBI:18293 name: 5-methoxypsoralen alt_id: CHEBI:12142 alt_id: CHEBI:12714 alt_id: CHEBI:131196 alt_id: CHEBI:20599 alt_id: CHEBI:2087 alt_id: CHEBI:21959 alt_id: CHEBI:3067 def: "A 5-methoxyfurocoumarin that has formula C12H8O4." [] synonym: "4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "4-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methoxyfuranocoumarin" RELATED [KEGG COMPOUND:] synonym: "5-Methoxypsoralen" EXACT [KEGG COMPOUND:] synonym: "5-methoxypsoralene" RELATED [ChEBI:] synonym: "Bergapten" RELATED [KEGG COMPOUND:] synonym: "bergapten" RELATED [UniProt:] synonym: "Bergaptene" RELATED [ChemIDplus:] synonym: "C12H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2ccoc2cc2oc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "Heraclin" RELATED [ChemIDplus:] synonym: "InChI=1/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGEBZHIAGXMEMV-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Majudin" RELATED [ChemIDplus:] synonym: "O-Methylbergaptol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:484-20-8 "CAS Registry Number" xref: KEGG COMPOUND:484-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C01557 "KEGG COMPOUND" xref: NIST Chemistry WebBook:484-20-8 "CAS Registry Number" is_a: CHEBI:26369 ! psoralens is_a: CHEBI:52061 ! 5-methoxyfurocoumarin [Term] id: CHEBI:18295 name: histamine alt_id: CHEBI:108910 alt_id: CHEBI:14401 alt_id: CHEBI:24596 alt_id: CHEBI:43187 alt_id: CHEBI:817 def: "An aralkylamine that has formula C5H9N3." [] synonym: "1H-Imidazole-4-ethanamine" RELATED [KEGG COMPOUND:] synonym: "2-(1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-Imidazolyl)ethylamine" RELATED [KEGG COMPOUND:] synonym: "C5H9N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "HISTAMINE" EXACT [PDBeChem:] synonym: "Histamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTYJJOPFIAHURM-QDQILVOLCH" RELATED InChIKey [ChEBI:] synonym: "NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] xref: Beilstein:2012 "Beilstein Registry Number" xref: ChemIDplus:51-45-6 "CAS Registry Number" xref: Gmelin:2968 "Gmelin Registry Number" xref: KEGG COMPOUND:51-45-6 "CAS Registry Number" xref: KEGG COMPOUND:C00388 "KEGG COMPOUND" xref: NIST Chemistry WebBook:51-45-6 "CAS Registry Number" xref: PDBeChem:HSM "PDBeChem" is_a: CHEBI:18000 ! aralkylamine is_a: CHEBI:24780 ! imidazoles relationship: has_role CHEBI:25512 ! neurotransmitter relationship: is_conjugate_base_of CHEBI:58432 ! histamium [Term] id: CHEBI:18296 name: chondroitin 6'-sulfate alt_id: CHEBI:13991 alt_id: CHEBI:23223 alt_id: CHEBI:3675 is_a: CHEBI:37397 ! chondroitin sulfate [Term] id: CHEBI:18297 name: 1D-myo-inositol 1-phosphate alt_id: CHEBI:11220 alt_id: CHEBI:11354 alt_id: CHEBI:12828 alt_id: CHEBI:12895 alt_id: CHEBI:19207 alt_id: CHEBI:818 def: "A myo-inositol monophosphate that has formula C6H13O9P." [] synonym: "1D-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1-monophosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-PLTONYFJDP" RELATED InChIKey [ChEBI:] synonym: "Inositol 1-phosphate" RELATED [ChemIDplus:] synonym: "Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Myoinositol 1-phosphate" RELATED [ChemIDplus:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2056776 "Beilstein Registry Number" xref: ChemIDplus:15421-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C01177 "KEGG COMPOUND" is_a: CHEBI:25446 ! myo-inositol monophosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_acid_of CHEBI:58433 ! 1D-myo-inositol 1-phosphate(2-) [Term] id: CHEBI:18298 name: 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone alt_id: CHEBI:11803 alt_id: CHEBI:1534 alt_id: CHEBI:20035 def: "A phylloquinone that has formula C31H48O3." [] synonym: "2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydro-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-vitamin K" RELATED [KEGG COMPOUND:] synonym: "C31H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1(O)C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOJSROHRRKVBFW-MNBFGQJIBC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02785 "KEGG COMPOUND" is_a: CHEBI:26106 ! phylloquinones [Term] id: CHEBI:18299 name: 1-C-(indol-3-yl)glycerol 3-phosphate alt_id: CHEBI:11201 alt_id: CHEBI:12417 alt_id: CHEBI:24825 alt_id: CHEBI:5915 def: "A sn-glycerol 3-phosphate that has formula C11H14NO6P." [] synonym: "(3-Indolyl)-glycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "1-(Indol-3-yl)glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C1-(3-Indolyl)-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H14NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "IGPS" RELATED [ChemIDplus:] synonym: "InChI=1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQEQTYPJSIEPHW-LUXCBXFACY" RELATED InChIKey [ChEBI:] synonym: "Indole-3-glycerophosphate" RELATED [ChemIDplus:] synonym: "Indoleglycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:289763 "Beilstein Registry Number" xref: ChemIDplus:4220-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C03506 "KEGG COMPOUND" is_a: CHEBI:26706 ! sn-glycerol 3-phosphates relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:18300 name: maleic acid alt_id: CHEBI:25119 alt_id: CHEBI:43836 alt_id: CHEBI:6653 def: "A butenedioic acid that has formula C4H4O4." [] synonym: "(2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1,2-ethylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-but-2-enedioic acid" RELATED [IUPAC:] synonym: "cis-Butenedioic acid" RELATED [KEGG COMPOUND:] synonym: "H2male" RELATED [IUPAC:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-KTGCDJSKDE" RELATED InChIKey [ChEBI:] synonym: "Maleic acid" EXACT [KEGG COMPOUND:] synonym: "MALEIC ACID" EXACT [PDBeChem:] synonym: "OC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "toxilic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1903639 "Beilstein Registry Number" xref: Beilstein:605762 "Beilstein Registry Number" xref: ChemIDplus:110-16-7 "CAS Registry Number" xref: Gmelin:49854 "Gmelin Registry Number" xref: KEGG COMPOUND:110-16-7 "CAS Registry Number" xref: KEGG COMPOUND:C01384 "KEGG COMPOUND" xref: NIST Chemistry WebBook:110-16-7 "CAS Registry Number" xref: PDBeChem:MAE "PDBeChem" is_a: CHEBI:22958 ! butenedioic acid relationship: is_conjugate_acid_of CHEBI:37156 ! maleate(1-) [Term] id: CHEBI:18301 name: cis,trans-4-hydroxymuconic semialdehyde alt_id: CHEBI:10452 alt_id: CHEBI:12011 alt_id: CHEBI:23261 def: "A muconic semialdehyde that has formula C6H6O4." [] synonym: "(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [IUPAC:] synonym: "4-hydroxymuconic semialdehyde" RELATED [UniProt:] synonym: "4-Hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis,trans-4-hydroxymuconic semialdehyde" EXACT [ChEBI:] synonym: "cis,trans-4-Hydroxymuconic semialdehyde" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOJKLHNRGFVOS-DEQYAWIXDD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=C\\C=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0262 "UM-BBD compID" xref: KEGG COMPOUND:C06603 "KEGG COMPOUND" is_a: CHEBI:38436 ! muconic semialdehyde relationship: is_conjugate_acid_of CHEBI:58434 ! cis,trans-4-hydroxymuconic semialdehyde(1-) [Term] id: CHEBI:18302 name: 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide alt_id: CHEBI:11194 alt_id: CHEBI:2020 alt_id: CHEBI:20528 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C15H25N5O15P2." [] synonym: "1-(5-O-phosphono-beta-D-ribofuranosyl)-5-[(5-O-phosphono-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "5-(5-phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" RELATED [ChEBI:] synonym: "C15H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h18,26-27,29-30H,16H2/b17-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=QOUSHGMTBIIAHR-ROWXXTKNDU" RELATED InChIKey [ChEBI:] synonym: "N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "N-(5'-phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\\N=C\\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Phosphoribosyl-formimino-AICAR-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04896 "KEGG COMPOUND" is_a: CHEBI:37290 ! 1-(phosphoribosyl)imidazolecarboxamide relationship: is_conjugate_acid_of CHEBI:58435 ! 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-) [Term] id: CHEBI:18303 name: phosphatidyl-L-serine alt_id: CHEBI:14801 alt_id: CHEBI:26041 alt_id: CHEBI:8137 def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxyl group of serine" [] synonym: "C8H12NO10PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COP(O)(=O)OCC(COC([*])=O)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "phosphatidyl-L-serines" RELATED [ChEBI:] xref: CiteXplore:3196084 "PubMed citation" is_a: CHEBI:37646 ! 2-acyl-sn-glycero-3-phosphoserine is_a: CHEBI:52603 ! 1-acyl-sn-glycero-3-phosphoserine relationship: is_conjugate_acid_of CHEBI:58436 ! phosphatidyl-L-serine(1-) [Term] id: CHEBI:18304 name: deamido-NAD(+) alt_id: CHEBI:14103 alt_id: CHEBI:14104 alt_id: CHEBI:23567 alt_id: CHEBI:4340 def: "A nicotinic acid dinucleotide that has formula C21H27N6O15P2." [] synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27N6O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deamido-NAD" RELATED [KEGG COMPOUND:] synonym: "Deamido-NAD+" RELATED [KEGG COMPOUND:] synonym: "Deamino-NAD+" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1/fC21H27N6O15P2/h32,34,36H,22H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SENPVEZBRZQVST-SPTDBKOLDI" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00857 "KEGG COMPOUND" is_a: CHEBI:37584 ! nicotinic acid dinucleotide relationship: is_conjugate_acid_of CHEBI:14105 ! deamido-NAD zwitterion [Term] id: CHEBI:18305 name: hydroquinone O-beta-D-glucopyranoside alt_id: CHEBI:14417 alt_id: CHEBI:2806 alt_id: CHEBI:495949 def: "A beta-D-glucoside that has formula C12H16O7." [] synonym: "4-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Arbutin" RELATED [KEGG COMPOUND:] synonym: "C12H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroquinone-O-beta-D-glucopyranoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJRNKVDFDLYUGJ-RMPHRYRLBW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "p-hydroxyphenyl beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "p-hydroxyphenyl beta-D-glucoside" RELATED [ChemIDplus:] synonym: "Ursin" RELATED [KEGG COMPOUND:] synonym: "Uvasol" RELATED [KEGG COMPOUND:] xref: Beilstein:89673 "Beilstein Registry Number" xref: ChemIDplus:497-76-7 "CAS Registry Number" xref: KEGG COMPOUND:497-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C06186 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:17594 ! hydroquinone [Term] id: CHEBI:18306 name: thiamine(1+) carboxylic acid alt_id: CHEBI:15228 alt_id: CHEBI:25749 alt_id: CHEBI:26942 alt_id: CHEBI:9531 def: "A thiamine that has formula C12H15N4O2S." [] synonym: "3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CC(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1/fC12H15N4O2S/h17H,13H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNGQHEBFAUOYHC-PBMGBCJKCI" RELATED InChIKey [ChEBI:] synonym: "Thiamin acetic acid" RELATED [KEGG COMPOUND:] synonym: "thiamine acetic acid" RELATED [UniProt:] synonym: "Thiamine acetic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:3693053 "Beilstein Registry Number" xref: KEGG COMPOUND:C02892 "KEGG COMPOUND" is_a: CHEBI:26948 ! thiamine relationship: is_conjugate_acid_of CHEBI:58438 ! thiaminium carboxylate betaine [Term] id: CHEBI:18307 name: UDP-D-galactose alt_id: CHEBI:13487 alt_id: CHEBI:13495 alt_id: CHEBI:22100 alt_id: CHEBI:9811 def: "A UDP-sugar that has formula C15H24N2O17P2." [] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-YMAIICJJDR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Udp galactose" RELATED [ChemIDplus:] synonym: "UDP-D-galactopyranose" RELATED [KEGG COMPOUND:] synonym: "UDP-D-galactose" EXACT [KEGG COMPOUND:] synonym: "Udpgal" RELATED [ChemIDplus:] synonym: "UDPgalactose" RELATED [KEGG COMPOUND:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-galactopyranosyl ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate galactose" RELATED [ChemIDplus:] synonym: "Uridine diphosphogalactose" RELATED [ChemIDplus:] synonym: "Uridine pyrophosphogalactose" RELATED [ChemIDplus:] synonym: "Uridinediphosphogalactose" RELATED [ChemIDplus:] xref: Beilstein:773447 "Beilstein Registry Number" xref: ChemIDplus:2956-16-3 "CAS Registry Number" xref: KEGG COMPOUND:C00052 "KEGG COMPOUND" is_a: CHEBI:17297 ! UDP-sugar relationship: is_conjugate_acid_of CHEBI:58439 ! UDP-D-galactose(2-) [Term] id: CHEBI:18308 name: acrylic acid alt_id: CHEBI:19766 alt_id: CHEBI:19768 alt_id: CHEBI:35853 alt_id: CHEBI:40714 alt_id: CHEBI:8487 def: "A monocarboxylic acid that has formula C3H4O2." [] synonym: "2-Propenoic acid" RELATED [KEGG COMPOUND:] synonym: "acroleic acid" RELATED [ChemIDplus:] synonym: "Acrylate" RELATED [KEGG COMPOUND:] synonym: "Acrylic acid" EXACT [KEGG COMPOUND:] synonym: "ACRYLIC ACID" EXACT [PDBeChem:] synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ethylenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXOWILDQLNWCW-JLSKMEETCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Propenoate" RELATED [KEGG COMPOUND:] synonym: "Propenoic acid" RELATED [ChemIDplus:] synonym: "Vinylformic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:635743 "Beilstein Registry Number" xref: ChemIDplus:79-10-7 "CAS Registry Number" xref: Gmelin:1817 "Gmelin Registry Number" xref: KEGG COMPOUND:79-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C00511 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030193 "LIPID MAPS instance" xref: NIST Chemistry WebBook:79-10-7 "CAS Registry Number" xref: PDBeChem:AKR "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:37080 ! acrylate [Term] id: CHEBI:18310 name: alkane alt_id: CHEBI:13435 alt_id: CHEBI:22317 alt_id: CHEBI:2576 def: "An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms." [] synonym: "alcane" RELATED [IUPAC:] synonym: "alcanes" RELATED [IUPAC:] synonym: "alcano" RELATED [IUPAC:] synonym: "alcanos" RELATED [IUPAC:] synonym: "Alkan" RELATED [ChEBI:] synonym: "Alkane" EXACT [KEGG COMPOUND:] synonym: "alkane" EXACT IUPAC_NAME [IUPAC:] synonym: "alkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "RH" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01371 "KEGG COMPOUND" is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:33653 ! aliphatic compound [Term] id: CHEBI:18311 name: quinoline-4-carboxylic acid alt_id: CHEBI:15008 alt_id: CHEBI:1930 alt_id: CHEBI:26511 def: "A quinolinemonocarboxylic acid that has formula C10H7NO2." [] synonym: "4-Quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cinchonic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMSRUREDGBWKT-XWKXFZRBCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "Quinoline-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "quinoline-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "quinoline-4-carboxylic acid" EXACT [ChEBI:] xref: Beilstein:5224 "Beilstein Registry Number" xref: Gmelin:408550 "Gmelin Registry Number" xref: KEGG COMPOUND:486-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C06414 "KEGG COMPOUND" is_a: CHEBI:26512 ! quinolinemonocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58440 ! quinoline-4-carboxylate [Term] id: CHEBI:18312 name: 4-(hydroxymethyl)benzenesulfonic acid alt_id: CHEBI:1937 alt_id: CHEBI:20298 def: "An arenesulfonic acid that has formula C7H8O4S." [] synonym: "4-(Hydroxymethyl)benzenesulfonate" RELATED [KEGG COMPOUND:] synonym: "4-(hydroxymethyl)benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfobenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C7H8O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VVQVMHASNBSOOC-BGGKNDAXCT" RELATED InChIKey [ChEBI:] synonym: "OCc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3605659 "Beilstein Registry Number" xref: Gmelin:561215 "Gmelin Registry Number" xref: KEGG COMPOUND:C06678 "KEGG COMPOUND" is_a: CHEBI:33555 ! arenesulfonic acid relationship: is_conjugate_acid_of CHEBI:11944 ! 4-(hydroxymethyl)benzenesulfonate [Term] id: CHEBI:18313 name: D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramide alt_id: CHEBI:14310 alt_id: CHEBI:20962 alt_id: CHEBI:27113 alt_id: CHEBI:9719 is_a: CHEBI:36508 ! glycotriaosylceramide [Term] id: CHEBI:18314 name: L-2-aminopentanoic acid alt_id: CHEBI:13056 alt_id: CHEBI:184441 alt_id: CHEBI:21205 alt_id: CHEBI:44538 alt_id: CHEBI:6278 def: "A 2-aminopentanoic acid that has formula C5H11NO2." [] synonym: "(2S)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Aminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNDPXSYFESPGGJ-XWEZEGGSDX" RELATED InChIKey [ChEBI:] synonym: "L-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "L-2-aminopentanoic acid" EXACT [ChEBI:] synonym: "L-2-aminopentanoic acid" EXACT [UniProt:] synonym: "L-2-Aminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-2-aminovaleric acid" RELATED [ChEBI:] synonym: "L-Norvaline" RELATED [KEGG COMPOUND:] synonym: "L-norvaline" RELATED [ChEBI:] xref: KEGG COMPOUND:6600-40-4 "CAS Registry Number" xref: KEGG COMPOUND:C01826 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01100041 "LIPID MAPS instance" is_a: CHEBI:19475 ! 2-aminopentanoic acid relationship: is_tautomer_of CHEBI:58441 ! L-2-aminopentanoic acid zwitterion [Term] id: CHEBI:18315 name: pyrroloquinoline quinone alt_id: CHEBI:14986 alt_id: CHEBI:26460 alt_id: CHEBI:45251 alt_id: CHEBI:49082 alt_id: CHEBI:7881 def: "A pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions." [] synonym: "2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone" RELATED [RESID:] synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione" RELATED [ChemIDplus:] synonym: "4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid" RELATED [RESID:] synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H6N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "coenzyme PQQ" RELATED [ChemIDplus:] synonym: "InChI=1/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMXZSJMASHPLLR-GYZVNBTLCJ" RELATED InChIKey [ChEBI:] synonym: "methoxatin" RELATED [ChemIDplus:] synonym: "OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O" RELATED SMILES [ChEBI:] synonym: "PQQ" RELATED [UniProt:] synonym: "PQQ" RELATED [KEGG COMPOUND:] synonym: "Pyrrolo-quinoline quinone" RELATED [KEGG COMPOUND:] synonym: "PYRROLOQUINOLINE QUINONE" EXACT [PDBeChem:] synonym: "Pyrroloquinoline quinone" EXACT [KEGG COMPOUND:] synonym: "Pyrroloquinoline-quinone" RELATED [KEGG COMPOUND:] xref: Beilstein:3596812 "Beilstein Registry Number" xref: ChemIDplus:72909-34-3 "CAS Registry Number" xref: COMe:MOL000073 "COMe" xref: Gmelin:56633 "Gmelin Registry Number" xref: KEGG COMPOUND:72909-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C00113 "KEGG COMPOUND" xref: PDBeChem:PQQ "PDBeChem" xref: RESID:AA0283 "RESID" is_a: CHEBI:26461 ! pyrroloquinoline cofactor is_a: CHEBI:27093 ! tricarboxylic acid is_a: CHEBI:36141 ! quinone relationship: has_role CHEBI:27314 ! water-soluble vitamin relationship: is_conjugate_acid_of CHEBI:58442 ! pyrroloquinoline quinone(3-) [Term] id: CHEBI:18316 name: 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol alt_id: CHEBI:11942 alt_id: CHEBI:20297 alt_id: CHEBI:5800 def: "A monohydroxy-1,3,5-triazine that has formula C8H15N5O." [] synonym: "2-hydroxyatrazine" RELATED [ChemIDplus:] synonym: "4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(ethylamino)-6-(isopropylamino)-s-triazin-2-ol" RELATED [ChemIDplus:] synonym: "C8H15N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(O)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "Hydroxyatrazine" RELATED [KEGG COMPOUND:] synonym: "hydroxydechloroatrazine" RELATED [UM-BBD:] synonym: "InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)/f/h9-10,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMIMWNQWAWNDW-QHKCHKPGCP" RELATED InChIKey [ChEBI:] xref: Beilstein:612018 "Beilstein Registry Number" xref: ChemIDplus:2163-68-0 "CAS Registry Number" xref: KEGG COMPOUND:2163-68-0 "CAS Registry Number" xref: KEGG COMPOUND:C06552 "KEGG COMPOUND" xref: UM-BBD:c0161 "UM-BBD compID" is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38172 ! monohydroxy-1,3,5-triazine [Term] id: CHEBI:18317 name: N-acetyl-LL-2,6-diaminoheptanedioate alt_id: CHEBI:12578 alt_id: CHEBI:21875 relationship: has_functional_parent CHEBI:36165 ! pimelate(2-) relationship: is_conjugate_base_of CHEBI:49004 ! N-acetyl-LL-2,6-diaminopimelic acid [Term] id: CHEBI:18318 name: galactosylceramide sulfate alt_id: CHEBI:14289 alt_id: CHEBI:24142 alt_id: CHEBI:24143 alt_id: CHEBI:26827 alt_id: CHEBI:36499 alt_id: CHEBI:9338 synonym: "C25H46NO11SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cerebroside 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "galactosylceramide sulfate" EXACT [UniProt:] synonym: "galactosylceramide sulfates" RELATED [ChEBI:] synonym: "Galactosylceramidesulfate" RELATED [KEGG COMPOUND:] synonym: "Sulfatide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06125 "KEGG COMPOUND" is_a: CHEBI:36477 ! sulfoglycosphingolipid is_a: CHEBI:36498 ! galactosylceramide [Term] id: CHEBI:18319 name: (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid alt_id: CHEBI:11028 alt_id: CHEBI:18965 alt_id: CHEBI:572 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C13H19N4O12P." [] synonym: "(2S)-2-[5-amino-1-(5-O-phosphono-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT [UniProt:] synonym: "(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [ChEBI:] synonym: "(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [KEGG COMPOUND:] synonym: "1-(5'-phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [ChEBI:] synonym: "1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5'-phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [ChEBI:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [KEGG COMPOUND:] synonym: "5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [ChEBI:] synonym: "5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "C13H19N4O12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4?,5-,8-,9-,12-/m1/s1/f/h16,18,23,25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=NAQGHJTUZRHGAC-BACIYNLODU" RELATED InChIKey [ChEBI:] synonym: "N-{[5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04823 "KEGG COMPOUND" is_a: CHEBI:37290 ! 1-(phosphoribosyl)imidazolecarboxamide relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:58443 ! (2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate [Term] id: CHEBI:18320 name: 1,4-dithiothreitol alt_id: CHEBI:11174 alt_id: CHEBI:23854 alt_id: CHEBI:4664 def: "The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol." [] synonym: "(R*,R*)-1,4-dimercapto-2,3-butanediol" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Dithiothreitol" EXACT [KEGG COMPOUND:] synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cleland's reagent" RELATED [NIST Chemistry WebBook:] synonym: "Dithiothreitol" RELATED [KEGG COMPOUND:] synonym: "Dithiotreitol" RELATED [ChemIDplus:] synonym: "DL-threo-1,4-Dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:] synonym: "rac-Dithiothreitol" RELATED [ChemIDplus:] synonym: "rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG COMPOUND:] xref: Beilstein:8144556 "Beilstein Registry Number" xref: ChemIDplus:3483-12-3 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: KEGG COMPOUND:3483-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C00265 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3483-12-3 "CAS Registry Number" is_a: CHEBI:25189 ! 1,4-dimercaptobutane-2,3-diol [Term] id: CHEBI:18321 name: 1-(sn-glycero-3-phospho)-1D-myo-inositol alt_id: CHEBI:10645 alt_id: CHEBI:11200 alt_id: CHEBI:26695 def: "A myo-inositol monophosphate that has formula C9H19O11P." [] synonym: "1-(sn-glycero-3-phospho)-1D-myo-inositol" EXACT [JCBN:] synonym: "1-(sn-glycero-3-Phospho)-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](O)(CO)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7+,8+,9-/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=BMVUIWJCUQSHLZ-FJMVZBPEDU" RELATED InChIKey [ChEBI:] synonym: "sn-glycero-3-Phospho-1-inositol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01225 "KEGG COMPOUND" is_a: CHEBI:25446 ! myo-inositol monophosphate is_a: CHEBI:26706 ! sn-glycerol 3-phosphates relationship: is_conjugate_acid_of CHEBI:58444 ! 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol [Term] id: CHEBI:18322 name: 6-oxohexanoate alt_id: CHEBI:12226 alt_id: CHEBI:20749 alt_id: CHEBI:22265 def: "An adipate semialdehyde that has formula C6H9O3." [] synonym: "6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CCCCC=O" RELATED SMILES [ChEBI:] synonym: "adipate semialdehyde" RELATED [UM-BBD:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "hexan-1-one-6-carboxylate" RELATED [ChEBI:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNPPVRALIYXJBW-NXDDVFAVCC" RELATED InChIKey [ChEBI:] xref: ChEBI:c0112 "UM-BBD compID" xref: ChEBI:C06102 "KEGG COMPOUND" is_a: CHEBI:22266 ! adipate semialdehyde is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:2490 ! 6-oxohexanoic acid [Term] id: CHEBI:18323 name: anserine alt_id: CHEBI:10349 alt_id: CHEBI:13836 alt_id: CHEBI:22828 alt_id: CHEBI:566276 def: "A beta-alanine derivative that has formula C10H16N4O3." [] synonym: "Anserine" EXACT [KEGG COMPOUND:] synonym: "beta-alanyl-3-methyl-L-histidine" RELATED [IUPAC:] synonym: "beta-Alanyl-N(pai)-methyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "C10H16N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1/f/h13,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYYIAHXIVFADCU-YXZQDHJZDP" RELATED InChIKey [ChEBI:] synonym: "N(alpha)-(beta-alanyl)-N(pros)-methylhistidine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:89932 "Beilstein Registry Number" xref: ChemIDplus:584-85-0 "CAS Registry Number" xref: KEGG COMPOUND:584-85-0 "CAS Registry Number" xref: KEGG COMPOUND:C01262 "KEGG COMPOUND" is_a: CHEBI:22823 ! beta-alanine derivative is_a: CHEBI:46761 ! dipeptide relationship: is_tautomer_of CHEBI:58445 ! anserine zwitterion [Term] id: CHEBI:18325 name: 2-succinatobenzoate alt_id: CHEBI:1278 alt_id: CHEBI:12835 alt_id: CHEBI:19778 def: "A dicarboxylate that has formula C11H8O5." [] synonym: "2-(3-carboxylatopropanoyl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "[O-]C(=O)CCC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2/fC11H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YIVWQNVQRXFZJB-RKNWCHHACG" RELATED InChIKey [ChEBI:] synonym: "o-succinatobenzoate" RELATED [ChEBI:] synonym: "o-Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "Succinylbenzoate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02730 "KEGG COMPOUND" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:44788 ! 2-succinylbenzoic acid [Term] id: CHEBI:18326 name: cyclobutadipyrimidine bis(deoxyribonucleotide) alt_id: CHEBI:14045 alt_id: CHEBI:23455 alt_id: CHEBI:3998 is_a: CHEBI:18241 ! 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:38923 ! cyclobutadipyrimidine [Term] id: CHEBI:18327 name: N-formimidoyl-L-glutamate(2-) alt_id: CHEBI:12502 alt_id: CHEBI:21705 synonym: "(2S)-2-(methanimidamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H8N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC6H8N2O4/h7-8H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NRXIKWMTVXPVEF-RGESKVFJDT" RELATED InChIKey [ChEBI:] synonym: "N-methanimidoyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:29988 ! L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:7274 ! N-formimidoyl-L-glutamic acid [Term] id: CHEBI:18328 name: 13-hydroxylupanine alt_id: CHEBI:11321 alt_id: CHEBI:19148 alt_id: CHEBI:751 def: "An organic heterotetracyclic compound that has formula C15H24N2O2." [] synonym: "(+)-13alpha-Hydroxylupanine" RELATED [KEGG COMPOUND:] synonym: "(2S,7R,7aR,14R,14aR)-2-hydroxydodecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "13-Hydroxylupanine" EXACT [KEGG COMPOUND:] synonym: "13-Hydroxylupinine" RELATED [KEGG COMPOUND:] synonym: "13alpha-hydroxyspartein-2-one" RELATED [ChEBI:] synonym: "[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2CN2CC[C@H](O)C[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "C15H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVYKIBAJVKEZSQ-RKQHYHRCBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:15358-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C02621 "KEGG COMPOUND" is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_functional_parent CHEBI:28193 ! lupanine relationship: is_conjugate_base_of CHEBI:58446 ! 13-hydroxylupaninium [Term] id: CHEBI:18329 name: 5alpha-androstane-3beta,17beta-diol alt_id: CHEBI:12167 alt_id: CHEBI:142251 alt_id: CHEBI:206231 alt_id: CHEBI:20637 alt_id: CHEBI:237900 alt_id: CHEBI:280328 alt_id: CHEBI:31138 alt_id: CHEBI:40768 def: "An androstane-3,17-diol that has formula C19H32O2." [] synonym: "(3beta,5alpha,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "3beta,17beta-dihydroxy-5alpha-androstane" RELATED [NIST Chemistry WebBook:] synonym: "5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL" RELATED [PDBeChem:] synonym: "5alpha-Androstan-3beta,17beta-diol" RELATED [KEGG COMPOUND:] synonym: "5alpha-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-YSZCXEEOBK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2559488 "Beilstein Registry Number" xref: ChemIDplus:571-20-0 "CAS Registry Number" xref: KEGG COMPOUND:571-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C12525 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020053 "LIPID MAPS instance" xref: NIST Chemistry WebBook:571-20-0 "CAS Registry Number" xref: PDBeChem:AOM "PDBeChem" is_a: CHEBI:27727 ! androstane-3,17-diol is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid [Term] id: CHEBI:18330 name: isovitexin alt_id: CHEBI:14482 alt_id: CHEBI:22806 alt_id: CHEBI:2771 alt_id: CHEBI:562920 def: "A C-glycosyl compound that has formula C21H20O10." [] synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-C-Glucosylapigenin" RELATED [KEGG COMPOUND:] synonym: "6-Glucosylapigenin" RELATED [ChemIDplus:] synonym: "Apigenin 6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "Apigenin-6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-isovitexin" RELATED [ChEBI:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYXNWGACZJSMBT-VJXVFPJBBQ" RELATED InChIKey [ChEBI:] synonym: "Isovitexin" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Saponaretin" RELATED [KEGG COMPOUND:] xref: Beilstein:66651 "Beilstein Registry Number" xref: KEGG COMPOUND:29702-25-8 "CAS Registry Number" xref: KEGG COMPOUND:38953-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C01714 "KEGG COMPOUND" is_a: CHEBI:20857 ! C-glycosyl compound relationship: has_functional_parent CHEBI:18388 ! apigenin relationship: is_conjugate_acid_of CHEBI:58447 ! isovitexin-7-olate [Term] id: CHEBI:18331 name: keratan 6'-sulfate alt_id: CHEBI:14491 alt_id: CHEBI:24955 alt_id: CHEBI:6119 is_a: CHEBI:35722 ! glycosaminoglycan sulfate is_a: CHEBI:37395 ! mucopolysaccharide relationship: has_functional_parent CHEBI:29057 ! keratan [Term] id: CHEBI:18332 name: L-thyroxine alt_id: CHEBI:13177 alt_id: CHEBI:21406 alt_id: CHEBI:45848 alt_id: CHEBI:569690 alt_id: CHEBI:7663 def: "The L-enantiomer of thyroxine." [] synonym: "3,3',5,5'-tetraiodo-L-thyronine" RELATED [ChemIDplus:] synonym: "3,5,3',5'-tetraiodo-L-thyronine" RELATED [ChemIDplus:] synonym: "3,5,3',5'-TETRAIODO-L-THYRONINE" RELATED [PDBeChem:] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC:] synonym: "C15H11I4NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-LXHGQMKLDQ" RELATED InChIKey [ChEBI:] synonym: "L-T4" RELATED [ChemIDplus:] synonym: "L-thyroxine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Thyroxine" EXACT [KEGG COMPOUND:] synonym: "Levothyroxin" RELATED [KEGG COMPOUND:] synonym: "levothyroxine" RELATED [ChemIDplus:] synonym: "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine" RELATED [PDBeChem:] synonym: "T4" RELATED [ChEBI:] xref: Beilstein:2228515 "Beilstein Registry Number" xref: Beilstein:7002831 "Beilstein Registry Number" xref: ChemIDplus:51-48-9 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: DrugBank:DB00451 "DrugBank" xref: KEGG COMPOUND:51-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C01829 "KEGG COMPOUND" xref: PDBeChem:T44 "PDBeChem" is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:30660 ! thyroxine relationship: is_enantiomer_of CHEBI:30659 ! D-thyroxine relationship: is_tautomer_of CHEBI:58448 ! L-thyroxine zwitterion [Term] id: CHEBI:18333 name: D-arabinitol alt_id: CHEBI:12912 alt_id: CHEBI:20916 alt_id: CHEBI:4105 def: "An arabinitol that has formula C5H12O5." [] synonym: "[H][C@@](O)(CO)C([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-arabinitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinitol" EXACT [KEGG COMPOUND:] synonym: "D-Arabinol" RELATED [KEGG COMPOUND:] synonym: "D-Arabitol" RELATED [KEGG COMPOUND:] synonym: "D-Lyxitol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBKCHPVOIAQTA-QWWZWVQMBW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:488-82-4 "CAS Registry Number" xref: KEGG COMPOUND:C01904 "KEGG COMPOUND" is_a: CHEBI:22605 ! arabinitol [Term] id: CHEBI:18334 name: adenosine 5'-(pentahydrogen tetraphosphate) alt_id: CHEBI:13738 alt_id: CHEBI:22248 alt_id: CHEBI:2478 alt_id: CHEBI:585030 def: "A purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase." [] synonym: "adenosine 5'-(pentahydrogen tetraphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H17N5O16P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21,23,25H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WWMWAMFHUSTZTA-PCGUBYITDM" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03483 "KEGG COMPOUND" is_a: CHEBI:37067 ! purine ribonucleoside 5'-tetraphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: is_conjugate_acid_of CHEBI:58450 ! adenosine 5'-tetraphosphate(5-) [Term] id: CHEBI:18335 name: pyridoxamine 5'-phosphate alt_id: CHEBI:14979 alt_id: CHEBI:14980 alt_id: CHEBI:26427 alt_id: CHEBI:45037 alt_id: CHEBI:8670 def: "A vitamin B6 phosphate that has formula C8H13N2O5P." [] synonym: "4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N2O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(O)=O)c(CN)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMJGSOSNSPKHNH-BAINRFMOCU" RELATED InChIKey [ChEBI:] synonym: "pyridoxamine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "Pyridoxamine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Pyridoxamine 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxamine phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:233653 "Beilstein Registry Number" xref: ChemIDplus:529-96-4 "CAS Registry Number" xref: COMe:MOL000123 "COMe" xref: KEGG COMPOUND:529-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C00647 "KEGG COMPOUND" xref: PDBeChem:PMP "PDBeChem" is_a: CHEBI:36970 ! vitamin B6 phosphate relationship: has_functional_parent CHEBI:16410 ! pyridoxamine relationship: is_conjugate_acid_of CHEBI:58451 ! pyridoxamine 5'-phosphate(1-) [Term] id: CHEBI:18336 name: 4-(phosphonooxy)-L-threonine alt_id: CHEBI:11945 alt_id: CHEBI:21963 alt_id: CHEBI:7690 def: "A O-phosphoamino acid that has formula C4H10NO7P." [] synonym: "4-(phosphonooxy)-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(phosphonooxy)-L-threonine" EXACT [ChEBI:] synonym: "4-(Phosphonooxy)-L-threonine" EXACT [KEGG COMPOUND:] synonym: "4-(Phosphonooxy)-threonine" RELATED [KEGG COMPOUND:] synonym: "C4H10NO7P" RELATED FORMULA [ChEBI:] synonym: "C4H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FKHAKIJOKDGEII-VLPMYPOQDG" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-phospho-4-hydroxy-L-threonine" RELATED [ChEBI:] synonym: "O-Phospho-4-hydroxy-L-threonine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06055 "KEGG COMPOUND" is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:26987 ! threonine derivative relationship: is_conjugate_acid_of CHEBI:58452 ! 4-(phosphonatooxy)-L-threonine(2-) [Term] id: CHEBI:18337 name: 5-amino-6-(5-phospho-D-ribosylamino)uracil alt_id: CHEBI:12108 alt_id: CHEBI:2032 alt_id: CHEBI:20546 alt_id: CHEBI:59550 def: "An aminouracil that has formula C9H15N4O9P." [] synonym: "5-Amino-6-(5'-phosphoribosylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(5-phosphoribosylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H15N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1/f/h11-13,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZEXYCAGPMYXLX-DYRZQWKBDV" RELATED InChIKey [ChEBI:] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01268 "KEGG COMPOUND" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:22532 ! aminouracil is_a: CHEBI:35159 ! ribose monophosphate relationship: is_conjugate_acid_of CHEBI:58453 ! 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-) [Term] id: CHEBI:18338 name: thiamine(1+) monophosphate chloride alt_id: CHEBI:26944 def: "A thiamine phosphate that has formula C12H18ClN4O4PS." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "C12H18ClN4O4PS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H/fC12H18N4O4PS.Cl/h17-18H,13H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUGWNSHJDUEHNJ-SZMSNZOZCI" RELATED InChIKey [ChEBI:] synonym: "monofosfotiamina" RELATED INN [ChemIDplus:] synonym: "monophosphoric ester of thiamine" RELATED [ChemIDplus:] synonym: "monophosphothiamine" RELATED INN [ChemIDplus:] synonym: "monophosphothiaminum" RELATED INN [ChemIDplus:] synonym: "Thiamin dihydrogenphosphatchlorid" RELATED [ChemIDplus:] synonym: "thiamine monophosphate chloride" RELATED [ChemIDplus:] synonym: "vitamin B1 monophosphate" RELATED [ChemIDplus:] synonym: "vitamin B1 phosphate" RELATED [ChemIDplus:] xref: Beilstein:3844977 "Beilstein Registry Number" xref: ChemIDplus:532-40-1 "CAS Registry Number" xref: Gmelin:1107622 "Gmelin Registry Number" is_a: CHEBI:26945 ! thiamine phosphate relationship: has_part CHEBI:9533 ! thiamine(1+) monophosphate [Term] id: CHEBI:18340 name: cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:23274 alt_id: CHEBI:554 synonym: "1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylic acid" RELATED [IUPAC:] synonym: "1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylic acid" RELATED [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0280 "UM-BBD compID" xref: KEGG COMPOUND:C06321 "KEGG COMPOUND" xref: UM-BBD:100459-00-5 "CAS Registry Number" is_a: CHEBI:36104 ! 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid relationship: is_conjugate_acid_of CHEBI:36465 ! cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate [Term] id: CHEBI:18341 name: diacetylchitobiosyldiphosphodolichol alt_id: CHEBI:13963 alt_id: CHEBI:21446 alt_id: CHEBI:23659 alt_id: CHEBI:7069 def: "A chitobiosyldiphosphodolichol compound having two acetyl substituents in unspecified positions." [] synonym: "diacetylchitobiosyldiphosphodolichols" RELATED [ChEBI:] is_a: CHEBI:23102 ! chitobiosyldiphosphodolichol relationship: has_functional_parent CHEBI:23101 ! N,N'-diacetylchitobiose [Term] id: CHEBI:18344 name: kynurenic acid alt_id: CHEBI:14495 alt_id: CHEBI:178306 alt_id: CHEBI:1841 alt_id: CHEBI:20378 def: "A hydroxyquinoline that has formula C10H7NO3." [] synonym: "4-Hydroxy-2-chinolincarbonsaeure" RELATED [ChEBI:] synonym: "4-hydroxy-2-quinolinecarboxylic acid" RELATED [ChEBI:] synonym: "4-Hydroxy-2-quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "4-hydroxyquinaldic acid" RELATED [ChemIDplus:] synonym: "4-hydroxyquinaldinic acid" RELATED [ChemIDplus:] synonym: "4-hydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCZHHEIFKROPDY-BAINRFMOCV" RELATED InChIKey [ChEBI:] synonym: "Kynurenate" RELATED [KEGG COMPOUND:] synonym: "Kynurenic acid" EXACT [KEGG COMPOUND:] synonym: "Kynurensaeure" RELATED [ChEBI:] synonym: "OC(=O)c1cc(O)c2ccccc2n1" RELATED SMILES [ChEBI:] xref: Beilstein:147451 "Beilstein Registry Number" xref: ChemIDplus:492-27-3 "CAS Registry Number" xref: KEGG COMPOUND:492-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C01717 "KEGG COMPOUND" is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:38774 ! hydroxyquinoline relationship: is_conjugate_acid_of CHEBI:58454 ! kynurenate [Term] id: CHEBI:18345 name: 1D-myo-inositol 1,2,3,4,5-pentakisphosphate alt_id: CHEBI:11356 alt_id: CHEBI:11368 alt_id: CHEBI:19184 alt_id: CHEBI:47494 alt_id: CHEBI:5930 def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "(1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]" RELATED [PDBeChem:] synonym: "1D-myo-inositol 1,2,3,4,5-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:] synonym: "1L-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-QBJXMUNZDQ" RELATED InChIKey [ChEBI:] synonym: "Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "L-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10136265 "Beilstein Registry Number" xref: Beilstein:7792696 "Beilstein Registry Number" xref: Beilstein:9534449 "Beilstein Registry Number" xref: KEGG COMPOUND:C04579 "KEGG COMPOUND" xref: PDBeChem:IP5 "PDBeChem" is_a: CHEBI:25447 ! myo-inositol pentakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:18346 name: vanillin alt_id: CHEBI:113369 alt_id: CHEBI:15302 alt_id: CHEBI:1842 alt_id: CHEBI:20380 alt_id: CHEBI:48387 def: "A benzaldehyde that has formula C8H8O3." [] synonym: "3-methoxy-4-hydroxybenzaldehyde" RELATED [UM-BBD:] synonym: "4-formyl-2-methoxyphenol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-methoxy-benzaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-methoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-methoxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-methoxybenzaldehyde" RELATED [ChemIDplus:] synonym: "4-hydroxy-m-anisaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(=O)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MWOOGOJBHIARFG-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "methylprotocatechuic aldehyde" RELATED [ChemIDplus:] synonym: "p-hydroxy-m-methoxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "p-vanillin" RELATED [NIST Chemistry WebBook:] synonym: "vaniline" RELATED [ChEBI:] synonym: "Vanillaldehyde" RELATED [KEGG COMPOUND:] synonym: "vanillaldehyde" RELATED [ChemIDplus:] synonym: "vanillic aldehyde" RELATED [ChemIDplus:] synonym: "Vanillin" EXACT [KEGG COMPOUND:] xref: Beilstein:472792 "Beilstein Registry Number" xref: ChEBI:c0193 "UM-BBD compID" xref: ChemIDplus:121-33-5 "CAS Registry Number" xref: Gmelin:3596 "Gmelin Registry Number" xref: KEGG COMPOUND:121-33-5 "CAS Registry Number" xref: KEGG COMPOUND:C00755 "KEGG COMPOUND" xref: NIST Chemistry WebBook:121-33-5 "CAS Registry Number" is_a: CHEBI:22698 ! benzaldehydes relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35617 ! flavouring agent relationship: has_role CHEBI:35623 ! anticonvulsant [Term] id: CHEBI:18347 name: L-2-aminohexanoic acid alt_id: CHEBI:13055 alt_id: CHEBI:184806 alt_id: CHEBI:21204 alt_id: CHEBI:44357 alt_id: CHEBI:44414 alt_id: CHEBI:6276 def: "A 2-aminohexanoic acid that has formula C6H13NO2." [] synonym: "(2S)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Aminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-ZEYBBFMUDS" RELATED InChIKey [ChEBI:] synonym: "L(+)-norleucine" RELATED [NIST Chemistry WebBook:] synonym: "L-(+)-norleucine" RELATED [ChemIDplus:] synonym: "L-2-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-Aminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-Norleucine" RELATED [KEGG COMPOUND:] synonym: "NORLEUCINE" RELATED [PDBeChem:] xref: Beilstein:5241165 "Beilstein Registry Number" xref: ChemIDplus:1721750 "Beilstein Registry Number" xref: ChemIDplus:327-57-1 "CAS Registry Number" xref: Gmelin:261032 "Gmelin Registry Number" xref: KEGG COMPOUND:327-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C01933 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01100042 "LIPID MAPS instance" xref: NIST Chemistry WebBook:327-57-1 "CAS Registry Number" xref: PDBeChem:NLE "PDBeChem" is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:36405 ! 2-aminohexanoic acid relationship: is_conjugate_acid_of CHEBI:21203 ! L-2-aminohexanoate relationship: is_enantiomer_of CHEBI:42101 ! D-2-aminohexanoic acid relationship: is_tautomer_of CHEBI:58455 ! L-2-aminohexanoic acid zwitterion [Term] id: CHEBI:18348 name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate alt_id: CHEBI:11282 alt_id: CHEBI:11288 alt_id: CHEBI:19087 alt_id: CHEBI:678 synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "PIP2" RELATED [ChEBI:] synonym: "PtsIns(4,5)P2" RELATED [JCBN:] synonym: "PtsIns-4,5-P2" RELATED [JCBN:] xref: KEGG COMPOUND:C04637 "KEGG COMPOUND" is_a: CHEBI:28910 ! 1-phosphatidyl-myo-inositol 4,5-bisphosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: is_conjugate_acid_of CHEBI:58456 ! 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) [Term] id: CHEBI:18349 name: N(1)-(5-phospho-D-ribosyl)glycinamide alt_id: CHEBI:12623 alt_id: CHEBI:1983 alt_id: CHEBI:20499 def: "A ribose monophosphate that has formula C7H15N2O8P." [] synonym: "5'-Phosphoribosylglycinamide" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosylglycineamide" RELATED [ChemIDplus:] synonym: "C7H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "GAR" RELATED [KEGG COMPOUND:] synonym: "Glycinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Glycineamide ribonucleotide" RELATED [ChemIDplus:] synonym: "Glycineamideribotide" RELATED [ChemIDplus:] synonym: "InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1/f/h9,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=OBQMLSFOUZUIOB-CFHSDDPIDI" RELATED InChIKey [ChEBI:] synonym: "N-glycyl-5-O-phosphono-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "N-glycyl-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-(5-Phospho-D-ribosyl)glycinamide" RELATED [KEGG COMPOUND:] synonym: "NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03838 "KEGG COMPOUND" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate relationship: is_conjugate_acid_of CHEBI:58457 ! N(1)-(5-phospho-D-ribosyl)glycinamide(1-) [Term] id: CHEBI:18350 name: isoquinolin-1(2H)-one alt_id: CHEBI:14478 alt_id: CHEBI:18848 alt_id: CHEBI:471 def: "An isoquinoline that has formula C9H7NO." [] synonym: "1(2H)-isoquinolinone" RELATED [ChEBI:] synonym: "1(2H)-Isoquinolinone" RELATED [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VDBNYAPERZTOOF-KZFATGLACA" RELATED InChIKey [ChEBI:] synonym: "isoquinolin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoquinolin-1(2H)-one" EXACT [KEGG COMPOUND:] synonym: "O=c1[nH]ccc2ccccc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:491-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C06324 "KEGG COMPOUND" is_a: CHEBI:24922 ! isoquinolines [Term] id: CHEBI:18351 name: 4-hydroxyhexan-3-one alt_id: CHEBI:11995 alt_id: CHEBI:1866 alt_id: CHEBI:20379 def: "A hexanone that has formula C6H12O2." [] synonym: "4-Hydroxy-3-hexanone" RELATED [KEGG COMPOUND:] synonym: "4-hydroxyhexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyhexan-3-one" EXACT [KEGG COMPOUND:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)C(=O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCYVGUCBRYGTE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Propioin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:4984-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C02948 "KEGG COMPOUND" is_a: CHEBI:24573 ! hexanone [Term] id: CHEBI:18353 name: vanillyl alcohol alt_id: CHEBI:15303 alt_id: CHEBI:1843 alt_id: CHEBI:27279 def: "A benzyl alcohol that has formula C8H10O3." [] synonym: "4-(hydroxymethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxy-benzenemethanol" RELATED [ChEBI:] synonym: "4-Hydroxy-3-methoxy-benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-methoxybenzenemethanol" RELATED [ChEBI:] synonym: "4-Hydroxy-3-methoxybenzenemethanol" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-methoxybenzyl alcohol" RELATED [ChEBI:] synonym: "4-Hydroxy-3-methoxybenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CO)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZENOXNGFMSCLLL-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Vanillyl alcohol" EXACT [KEGG COMPOUND:] xref: ChEBI:c0588 "UM-BBD compID" xref: KEGG COMPOUND:498-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C06317 "KEGG COMPOUND" is_a: CHEBI:22743 ! benzyl alcohols [Term] id: CHEBI:18354 name: (R)-2-hydroxypropyl-CoM alt_id: CHEBI:11470 alt_id: CHEBI:18652 alt_id: CHEBI:311 def: "A 2-hydroxypropyl-CoM that has formula C5H12O4S2." [] synonym: "(R)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "(R)-2-hydroxypropyl-CoM" EXACT [ChEBI:] synonym: "2-(R)-Hydroxypropyl-CoM" RELATED [KEGG COMPOUND:] synonym: "2-(R)-hydroxypropyl-CoM" RELATED [UniProt:] synonym: "2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-CMTRKUPJDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11496 "KEGG COMPOUND" xref: UM-BBD:c0784 "UM-BBD compID" is_a: CHEBI:24744 ! 2-hydroxypropyl-CoM relationship: is_conjugate_acid_of CHEBI:58458 ! (R)-2-hydroxypropyl-CoM(1-) relationship: is_enantiomer_of CHEBI:18288 ! (S)-2-hydroxypropyl-CoM [Term] id: CHEBI:18355 name: 2-hydroxypenta-2,4-dienoic acid alt_id: CHEBI:19594 def: "A 2-hydroxy monocarboxylic acid that has formula C5H6O3." [] synonym: "2-hydroxy-2,4-pentadienoic acid" RELATED [ChEBI:] synonym: "2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C=C)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-QDQILVOLCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:35964 ! penta-2,4-dienoic acid relationship: is_conjugate_acid_of CHEBI:37319 ! 2-hydroxypenta-2,4-dienoate relationship: is_tautomer_of CHEBI:37318 ! 2-oxopent-4-enoic acid [Term] id: CHEBI:18356 name: pyrroloquinoline quinol alt_id: CHEBI:15030 alt_id: CHEBI:26526 alt_id: CHEBI:7882 def: "A pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions." [] synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-diol" RELATED [ChemIDplus:] synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZMUBZJJJKIXKV-GYZVNBTLCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O" RELATED SMILES [ChEBI:] synonym: "PQQH2" RELATED [UniProt:] synonym: "PQQH2" RELATED [KEGG COMPOUND:] synonym: "pyrrolo-quinoline quinol" RELATED [ChemIDplus:] synonym: "Reduced pyrroloquinoline-quinone" RELATED [KEGG COMPOUND:] xref: Beilstein:3569830 "Beilstein Registry Number" xref: ChemIDplus:79127-57-4 "CAS Registry Number" xref: Gmelin:108440 "Gmelin Registry Number" xref: KEGG COMPOUND:C01359 "KEGG COMPOUND" is_a: CHEBI:26461 ! pyrroloquinoline cofactor is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:58459 ! pyrroloquinoline quinol(3-) [Term] id: CHEBI:18357 name: (R)-noradrenaline alt_id: CHEBI:1 alt_id: CHEBI:14668 alt_id: CHEBI:25592 alt_id: CHEBI:43725 alt_id: CHEBI:472912 def: "A noradrenaline that has formula C8H11NO3." [] synonym: "(-)-arterenol" RELATED [ChemIDplus:] synonym: "(-)-noradrenaline" RELATED [IUPHAR:] synonym: "(-)-norepinephrine" RELATED [ChemIDplus:] synonym: "(R)-(-)-norepinephrine" RELATED [ChemIDplus:] synonym: "(R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "(R)-norepinephrine" RELATED [ChemIDplus:] synonym: "4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Arterenol" RELATED [KEGG COMPOUND:] synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFLSHLFXELFNJZ-QMMMGPOBBL" RELATED InChIKey [ChEBI:] synonym: "L-Noradrenaline" RELATED [KEGG COMPOUND:] synonym: "L-NOREPINEPHRINE" RELATED [PDBeChem:] synonym: "NC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Noradrenaline" RELATED [KEGG COMPOUND:] synonym: "norepinefrina" RELATED INN [ChEBI:] synonym: "norepinephrine" RELATED INN [WHO MedNet:] synonym: "norepinephrine" RELATED INN [ChemIDplus:] synonym: "Norepinephrine" RELATED [KEGG COMPOUND:] synonym: "norepinephrinum" RELATED INN [ChEBI:] xref: Beilstein:2804840 "Beilstein Registry Number" xref: ChemIDplus:4231961 "Beilstein Registry Number" xref: ChemIDplus:51-41-2 "CAS Registry Number" xref: DrugBank:DB00368 "DrugBank" xref: KEGG COMPOUND:51-41-2 "CAS Registry Number" xref: KEGG COMPOUND:C00547 "KEGG COMPOUND" xref: KEGG DRUG:D00076 "KEGG DRUG" xref: PDBeChem:LNR "PDBeChem" is_a: CHEBI:33569 ! noradrenaline relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:50514 ! vasoconstrictor agent relationship: is_enantiomer_of CHEBI:33571 ! (S)-noradrenaline [Term] id: CHEBI:18358 name: methoxsalen alt_id: CHEBI:10068 alt_id: CHEBI:101063 alt_id: CHEBI:12268 alt_id: CHEBI:12715 alt_id: CHEBI:21960 alt_id: CHEBI:27330 alt_id: CHEBI:27331 alt_id: CHEBI:40342 def: "A furanocoumarin that has formula C12H8O4." [] synonym: "6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "8-methoxy-2',3',6,7-furocoumarin" RELATED [ChemIDplus:] synonym: "8-methoxy-4',5':6,7-furocoumarin" RELATED [NIST Chemistry WebBook:] synonym: "8-methoxy-[furano-3'.2':6.7-coumarin]" RELATED [ChemIDplus:] synonym: "8-Methoxyfuranocoumarin" RELATED [KEGG COMPOUND:] synonym: "8-methoxypsoralen" RELATED [ChemIDplus:] synonym: "8-MP" RELATED [NIST Chemistry WebBook:] synonym: "9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "9-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2OC(=O)C=Cc2cc3ccoc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKHYNVANLEOEG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Meladinine" RELATED BRAND_NAME [DrugBank:] synonym: "Meloxine" RELATED BRAND_NAME [ChemIDplus:] synonym: "Methoxsalen" EXACT [KEGG COMPOUND:] synonym: "METHOXSALEN" EXACT [PDBeChem:] synonym: "O-methylxanthotoxol" RELATED [ChEBI:] synonym: "Oxsoralen" RELATED BRAND_NAME [DrugBank:] synonym: "Ultra Mop" RELATED BRAND_NAME [DrugBank:] synonym: "Uvadex" RELATED BRAND_NAME [DrugBank:] synonym: "Xanthotoxin" RELATED [KEGG COMPOUND:] xref: Beilstein:196453 "Beilstein Registry Number" xref: ChemIDplus:298-81-7 "CAS Registry Number" xref: DrugBank:DB00553 "DrugBank" xref: KEGG COMPOUND:298-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C01864 "KEGG COMPOUND" xref: KEGG DRUG:D00139 "KEGG DRUG" xref: NIST Chemistry WebBook:298-81-7 "CAS Registry Number" xref: Patent:US2889337 "Patent" xref: PDBeChem:8MO "PDBeChem" is_a: CHEBI:24128 ! furanocoumarin relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:47868 ! photosensitizing agent relationship: has_role CHEBI:50177 ! dermatologic drug relationship: has_role CHEBI:50684 ! cross-linking reagent [Term] id: CHEBI:18359 name: holo-[acyl-carrier protein] alt_id: CHEBI:14405 alt_id: CHEBI:2458 synonym: "[Acyl-carrier protein]" RELATED [KEGG COMPOUND:] synonym: "ACP" RELATED [KEGG COMPOUND:] synonym: "Acyl-carrier protein" RELATED [KEGG COMPOUND:] synonym: "holo-[acyl-carrier protein]" EXACT [UniProt:] synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00229 "KEGG COMPOUND" is_a: CHEBI:13534 ! acyl-carrier protein [Term] id: CHEBI:18360 name: 13-(2-methylcrotonoyloxy)lupanine alt_id: CHEBI:11318 alt_id: CHEBI:19146 alt_id: CHEBI:749 def: "An organic heterotetracyclic compound that has formula C20H30N2O3." [] synonym: "(+)-13alpha-Tigloyloxylupanine" RELATED [KEGG COMPOUND:] synonym: "(2S,7R,7aR,14R,14aR)-11-oxododecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-2-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "13-(2-Methylcrotonoyl)oxylupanine" RELATED [KEGG COMPOUND:] synonym: "13-(2-Methylcrotonoyl)oxylupinine" RELATED [KEGG COMPOUND:] synonym: "2-oxospartein-13beta-yl 2-methylcrotonate" RELATED [ChEBI:] synonym: "[H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "C20H30N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPVPJQNTGLTBPC-SJCLNHAIBK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04170 "KEGG COMPOUND" is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_functional_parent CHEBI:28193 ! lupanine relationship: is_conjugate_base_of CHEBI:58460 ! 13-(2-methylcrotonoyloxy)lupaninium [Term] id: CHEBI:18361 name: diphosphate(4-) alt_id: CHEBI:13420 alt_id: CHEBI:42009 alt_id: CHEBI:528795 def: "A diphosphate ion that has formula O7P2." [] synonym: "[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[O3POPO3](4-)" RELATED [IUPAC:] synonym: "Diphosphat" RELATED [ChEBI:] synonym: "diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphosphate" RELATED [KEGG COMPOUND:] synonym: "DIPHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO7P2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-QZFAXEOVCF" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O7P2" RELATED FORMULA [ChEBI:] synonym: "P2O7(4-)" RELATED [IUPAC:] synonym: "PPi" RELATED [KEGG COMPOUND:] synonym: "Pyrophosphat" RELATED [ChEBI:] synonym: "Pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "pyrophosphate ion" RELATED [ChemIDplus:] xref: ChemIDplus:14000-31-8 "CAS Registry Number" xref: Gmelin:26938 "Gmelin Registry Number" xref: KEGG COMPOUND:C00013 "KEGG COMPOUND" xref: PDBeChem:DPO "PDBeChem" is_a: CHEBI:35782 ! diphosphate ion relationship: is_conjugate_base_of CHEBI:33019 ! diphosphate(3-) [Term] id: CHEBI:18362 name: 17-O-deacetylvindoline alt_id: CHEBI:11336 alt_id: CHEBI:14129 alt_id: CHEBI:19167 alt_id: CHEBI:4339 def: "A vinca alkaloid that has formula C23H30N2O5." [] synonym: "17-O-deacetylvindoline" EXACT [ChEBI:] synonym: "17-O-Deacetylvindoline" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C23H30N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deacetylvindoline" RELATED [KEGG COMPOUND:] synonym: "Desacetylvindoline" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDKMPOJNYNVYLA-FCAYFTLSBI" RELATED InChIKey [ChEBI:] synonym: "methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01091 "KEGG COMPOUND" is_a: CHEBI:27288 ! vinca alkaloid relationship: has_functional_parent CHEBI:16380 ! vindoline relationship: is_conjugate_base_of CHEBI:58461 ! 17-O-deacetylvindolinium [Term] id: CHEBI:18363 name: reticulinylium alt_id: CHEBI:11143 alt_id: CHEBI:18872 alt_id: CHEBI:490 synonym: "1,2-Dehydroreticuline" RELATED [KEGG COMPOUND:] synonym: "1,2-dehydroreticuline" RELATED [ChEBI:] synonym: "1,2-Dehydroreticulinium" RELATED [KEGG COMPOUND:] synonym: "3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium" RELATED [ChEBI:] synonym: "7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1/fC19H22NO4/h21-22H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZALYXKJOOUDZCC-PHIXDROOCK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06167 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:26533 ! reticuline [Term] id: CHEBI:18364 name: 14-demethyllanosterol alt_id: CHEBI:11921 alt_id: CHEBI:19151 alt_id: CHEBI:755 synonym: "(3beta,5alpha)-4,4-dimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "14-Demethyllanosterol" EXACT [KEGG COMPOUND:] synonym: "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "4,4-dimethylzymosterol" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHGIKSSZNBCNDW-QGBOJXOEBH" RELATED InChIKey [ChEBI:] xref: Beilstein:2302110 "Beilstein Registry Number" xref: ChemIDplus:7448-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C05108 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16521 ! lanosterol [Term] id: CHEBI:18365 name: naphthalene-1,3,6,8-tetrol alt_id: CHEBI:11160 alt_id: CHEBI:18905 alt_id: CHEBI:515 def: "A naphthalenetetrol that has formula C10H8O4." [] synonym: "1,3,6,8-Naphthalenetetrol" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-Tetrahydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCMKHWMDTMUUSI-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,3,6,8-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1cc(O)c2c(O)cc(O)cc2c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:18512-30-6 "CAS Registry Number" xref: KEGG COMPOUND:C04033 "KEGG COMPOUND" is_a: CHEBI:26925 ! naphthalenetetrol [Term] id: CHEBI:18366 name: Arg-tRNA(Arg) alt_id: CHEBI:13079 alt_id: CHEBI:13080 alt_id: CHEBI:6189 synonym: "Arg-tRNA(Arg)" EXACT [CBN:] synonym: "Arg-tRNA(Arg)" EXACT [UniProt:] synonym: "C21H33N9O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-Arginyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Arginyl-tRNA(Arg)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02163 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29171 ! tRNA(Arg) [Term] id: CHEBI:18367 name: phosphate(3-) alt_id: CHEBI:14791 alt_id: CHEBI:165395 alt_id: CHEBI:45024 alt_id: CHEBI:7793 def: "A phosphate ion that has formula O4P." [] synonym: "[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[PO4](3-)" RELATED [IUPAC:] synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3/fO4P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-YSFZSANRCK" RELATED InChIKey [ChEBI:] synonym: "O4P" RELATED FORMULA [ChEBI:] synonym: "Orthophosphate" RELATED [KEGG COMPOUND:] synonym: "phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHATE ION" RELATED [PDBeChem:] synonym: "PO4(3-)" RELATED [IUPAC:] synonym: "tetraoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3903772 "Beilstein Registry Number" xref: ChEBI:PO4 "PDBeChem" xref: ChemIDplus:14265-44-2 "CAS Registry Number" xref: Gmelin:1997 "Gmelin Registry Number" xref: KEGG COMPOUND:14265-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C00009 "KEGG COMPOUND" is_a: CHEBI:35780 ! phosphate ion relationship: is_conjugate_base_of CHEBI:43474 ! hydrogenphosphate [Term] id: CHEBI:18368 name: D-glucosyl-N-acylsphingosine alt_id: CHEBI:12971 alt_id: CHEBI:24260 alt_id: CHEBI:5422 def: "Sphingosine substituted at the 1-hydroxy group by a D-glucosyl group and at the 2-amino group by an acyl group." [] synonym: "C25H46NO8R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "D-Glucosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:] synonym: "Glucocerebroside" RELATED [KEGG COMPOUND:] synonym: "Glucosylceramide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01190 "KEGG COMPOUND" is_a: CHEBI:36500 ! glucosylceramide relationship: has_functional_parent CHEBI:16393 ! sphingosine [Term] id: CHEBI:18370 name: 7-deoxyloganin alt_id: CHEBI:12255 alt_id: CHEBI:4418 def: "An alpha,beta-unsaturated carboxylic ester that has formula C17H26O9." [] synonym: "7-Deoxyloganin" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H](C)[C@@]1(O)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C17H26O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyloganin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C17H26O10/c1-7-3-4-9-8(14(22)24-2)6-25-16(17(7,9)23)27-15-13(21)12(20)11(19)10(5-18)26-15/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9+,10+,11+,12-,13+,15-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMQDRMAGRMXYSX-SCHFUKFYBQ" RELATED InChIKey [ChEBI:] synonym: "methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:26660-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C06071 "KEGG COMPOUND" is_a: CHEBI:51737 ! alpha,beta-unsaturated carboxylic ester relationship: has_functional_parent CHEBI:15771 ! loganin [Term] id: CHEBI:18371 name: cis-4-carboxymethylenebut-2-en-4-olide alt_id: CHEBI:10478 alt_id: CHEBI:23299 def: "A 4-carboxymethylenebut-2-en-4-olide that has formula C6H4O4." [] synonym: "(2E)-(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5-oxo-2(5H)-furanylidene)acetic acid" RELATED [ChemIDplus:] synonym: "4-Carboxymethylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-4-Carboxymethylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-YANGYFCFDF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C1OC(=O)C=C\\1" RELATED SMILES [ChEBI:] xref: Beilstein:3649017 "Beilstein Registry Number" xref: ChemIDplus:3374-46-7 "CAS Registry Number" xref: KEGG COMPOUND:3374-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C04431 "KEGG COMPOUND" xref: UM-BBD:c0299 "UM-BBD compID" is_a: CHEBI:11972 ! 4-carboxymethylenebut-2-en-4-olide [Term] id: CHEBI:18372 name: 7,8-dihydroneopterin 3'-triphosphate alt_id: CHEBI:1002 alt_id: CHEBI:11509 alt_id: CHEBI:12201 alt_id: CHEBI:19455 alt_id: CHEBI:20684 alt_id: CHEBI:28069 def: "A pterin phosphate that has formula C9H16N5O13P3." [] synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate" RELATED [KEGG COMPOUND:] synonym: "6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin" RELATED [ChEBI:] synonym: "6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin" RELATED [KEGG COMPOUND:] synonym: "6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin" RELATED [KEGG COMPOUND:] synonym: "7,8-dihydroneopterin 3'-triphosphate" EXACT [IUBMB:] synonym: "C9H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1/f/h11,14,18-19,21,23H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DGGUVLXVLHAAGT-ULEKIQKLDG" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04895 "KEGG COMPOUND" is_a: CHEBI:25500 ! neopterins is_a: CHEBI:36942 ! pterin phosphate is_a: CHEBI:38797 ! dihydropterin relationship: is_conjugate_acid_of CHEBI:58462 ! 7,8-dihydroneopterin 3'-triphosphate(4-) [Term] id: CHEBI:18373 name: (7S)-salutaridinol alt_id: CHEBI:15063 alt_id: CHEBI:1994 alt_id: CHEBI:26599 alt_id: CHEBI:526587 def: "A salutaridinol that has formula C19H23NO4." [] synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol" RELATED [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSADFZHWMEBHH-TYILLQQXBR" RELATED InChIKey [ChEBI:] synonym: "Salutaridinol" RELATED [KEGG COMPOUND:] synonym: "salutaridinol-II" RELATED [ChEBI:] xref: Beilstein:1552912 "Beilstein Registry Number" xref: KEGG COMPOUND:C05220 "KEGG COMPOUND" is_a: CHEBI:26600 ! salutaridinol relationship: is_conjugate_base_of CHEBI:58463 ! (7S)-salutaridinol(1+) [Term] id: CHEBI:18374 name: 1-(5-phosphoribosyl)-5'-AMP alt_id: CHEBI:11195 alt_id: CHEBI:20628 alt_id: CHEBI:7354 alt_id: CHEBI:8166 def: "A AMP-sugar that has formula C15H23N5O14P2." [] synonym: "1-(5-O-phosphono-beta-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-phospho-D-ribofuranosyl)-5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-Phosphoribosyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "1-(5-phosphoribosyl)-AMP" RELATED [UniProt:] synonym: "5-phosphoribosyl-AMP" RELATED [ChEBI:] synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h25-26,28-29H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTQMRTSPTLIIHM-KPTJLRJGDW" RELATED InChIKey [ChEBI:] synonym: "N1-(5-Phospho-D-ribosyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:] synonym: "Phosphoribosyl-AMP" RELATED [KEGG COMPOUND:] xref: Beilstein:7064825 "Beilstein Registry Number" xref: KEGG COMPOUND:C02741 "KEGG COMPOUND" is_a: CHEBI:20853 ! AMP-sugar [Term] id: CHEBI:18375 name: nucleoside 3',5'-cyclic phosphate alt_id: CHEBI:1331 alt_id: CHEBI:14672 alt_id: CHEBI:19833 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-3 and C-5 of the ribose ring are engaged in formation of a cyclic mono-, di-, tri- or tetra-phosphate." [] synonym: "C5H7O5PR2" RELATED FORMULA [ChEBI:] synonym: "nucleoside 3',5'-cyclic phosphates" RELATED [ChEBI:] synonym: "OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" RELATED SMILES [ChEBI:] is_a: CHEBI:23447 ! cyclic nucleotide relationship: is_conjugate_acid_of CHEBI:58464 ! nucleoside 3',5'-cyclic phosphate anion [Term] id: CHEBI:18376 name: dermatan sulfate alt_id: CHEBI:14127 alt_id: CHEBI:23644 alt_id: CHEBI:4440 def: "Any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(beta1->3)-N-acetyl-D-galactosamine units." [] synonym: "(C14H21NO14S)n" RELATED FORMULA [ChEBI:] synonym: "beta-Heparin" RELATED [KEGG COMPOUND:] synonym: "Chondroitin sulfate B" RELATED [KEGG COMPOUND:] synonym: "Dermatan L-iduronate" RELATED [KEGG COMPOUND:] xref: Beilstein:8390617 "Beilstein Registry Number" xref: ChemIDplus:24967-94-0 "CAS Registry Number" xref: KEGG COMPOUND:24967-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C00426 "KEGG COMPOUND" is_a: CHEBI:35722 ! glycosaminoglycan sulfate is_a: CHEBI:37395 ! mucopolysaccharide relationship: has_functional_parent CHEBI:4439 ! dermatan relationship: has_role CHEBI:50248 ! hematologic agent relationship: has_role CHEBI:50249 ! anticoagulant relationship: is_conjugate_acid_of CHEBI:58465 ! dermatan sulfate(2-) [Term] id: CHEBI:18377 name: N-formylkynurenine alt_id: CHEBI:12509 alt_id: CHEBI:5156 def: "An alpha-amino acid that has formula C11H12N2O4." [] synonym: "2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-formamidobenzoyl)alanine" RELATED [ChEBI:] synonym: "[H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formylkynurenine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/f/h13,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHJHXPTQMMKCA-JHVZOGCYCC" RELATED InChIKey [ChEBI:] synonym: "N-formylkynurenine" EXACT [UniProt:] synonym: "N-Formylkynurenine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1022-31-7 "CAS Registry Number" xref: KEGG COMPOUND:C02406 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:28683 ! kynurenine [Term] id: CHEBI:18378 name: 4alpha-methyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:12050 alt_id: CHEBI:6534 def: "A 3beta-hydroxy steroid that has formula C28H48O." [] synonym: "4-Methylcholest-7-en-3-ol" RELATED [KEGG COMPOUND:] synonym: "4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMYZQUNLYGJIHI-SPONXPENBV" RELATED InChIKey [ChEBI:] synonym: "Lophenol" RELATED [KEGG COMPOUND:] synonym: "Methostenol" RELATED [ChemIDplus:] xref: KEGG COMPOUND:481-25-4 "CAS Registry Number" xref: KEGG COMPOUND:C08825 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010094 "LIPID MAPS instance" is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35865 ! 5alpha-cholest-7-ene [Term] id: CHEBI:18379 name: nitrile alt_id: CHEBI:13212 alt_id: CHEBI:13426 alt_id: CHEBI:13660 alt_id: CHEBI:25547 alt_id: CHEBI:7584 def: "A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it." [] synonym: "[*]C#N" RELATED SMILES [ChEBI:] synonym: "CNR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nitril" RELATED [ChEBI:] synonym: "nitrile" EXACT [IUPAC:] synonym: "Nitrile" EXACT [KEGG COMPOUND:] synonym: "nitriles" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrilos" RELATED [IUPAC:] synonym: "R-CN" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00726 "KEGG COMPOUND" is_a: CHEBI:23424 ! cyanides relationship: has_part CHEBI:48819 ! cyano group [Term] id: CHEBI:18380 name: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate alt_id: CHEBI:11414 alt_id: CHEBI:11415 alt_id: CHEBI:19293 alt_id: CHEBI:862 def: "A lipid As that has formula C68H129N2O20P." [] synonym: "2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H129N2O20P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1/f/h69-70,82-83H" RELATED InChI [ChEBI:] synonym: "InChIKey=HLDJGHAAKRKPAV-VSIIAQRSDY" RELATED InChIKey [ChEBI:] synonym: "Lipid A disaccharide" RELATED [KEGG COMPOUND:] synonym: "lipid A-disaccharide-1-P" RELATED [LIPID MAPS:] synonym: "lipid A-disaccharide-1-phosphate" RELATED [LIPID MAPS:] xref: Beilstein:4648351 "Beilstein Registry Number" xref: KEGG COMPOUND:C04932 "KEGG COMPOUND" xref: LIPID MAPS:LMSL01040002 "LIPID MAPS instance" is_a: CHEBI:25051 ! lipid As relationship: is_conjugate_acid_of CHEBI:58466 ! 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-) [Term] id: CHEBI:18381 name: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:12125 alt_id: CHEBI:18967 alt_id: CHEBI:574 alt_id: CHEBI:585186 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C10H15N4O9P." [] synonym: "1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5'-phosphoribosyl-5-formamido-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:] synonym: "5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:] synonym: "5-formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [ChEBI:] synonym: "5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "C10H15N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/f/h13,19-20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABCOOORLYAOBOZ-XNTMYSEMDI" RELATED InChIKey [ChEBI:] xref: Beilstein:58077 "Beilstein Registry Number" xref: KEGG COMPOUND:C04734 "KEGG COMPOUND" is_a: CHEBI:37290 ! 1-(phosphoribosyl)imidazolecarboxamide relationship: is_conjugate_acid_of CHEBI:58467 ! 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) [Term] id: CHEBI:18382 name: 1-alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:11278 alt_id: CHEBI:19012 alt_id: CHEBI:601 is_a: CHEBI:36712 ! 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine [Term] id: CHEBI:18383 name: 3-aminoalanine alt_id: CHEBI:11419 alt_id: CHEBI:19309 alt_id: CHEBI:876 def: "A diamino acid that has formula C3H8N2O2." [] synonym: "2,3-Diaminopropanoate" RELATED [KEGG COMPOUND:] synonym: "2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Diaminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-diaminopropanoic acid" RELATED [ChEBI:] synonym: "2,3-diaminopropanoic acid" RELATED [UniProt:] synonym: "2,3-Diaminopropionate" RELATED [KEGG COMPOUND:] synonym: "2,3-Diaminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-diaminopropionic acid" RELATED [ChEBI:] synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-BRMMOCHJCT" RELATED InChIKey [ChEBI:] synonym: "NCC(N)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06393 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35987 ! diamino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:49983 ! 3-aminoalaninate relationship: is_tautomer_of CHEBI:58468 ! 3-aminoalanine zwitterion [Term] id: CHEBI:18384 name: 1D-myo-inositol 4-phosphate alt_id: CHEBI:10602 alt_id: CHEBI:11355 alt_id: CHEBI:19198 def: "A myo-inositol monophosphate that has formula C6H13O9P." [] synonym: "1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 4-monophosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-RMZUDQLUDD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:46495-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C03546 "KEGG COMPOUND" is_a: CHEBI:25446 ! myo-inositol monophosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_acid_of CHEBI:58469 ! 1D-myo-inositol 4-phosphate(2-) [Term] id: CHEBI:18385 name: thiamine(1+) alt_id: CHEBI:15227 alt_id: CHEBI:26941 alt_id: CHEBI:46393 alt_id: CHEBI:537211 alt_id: CHEBI:9530 def: "A thiamine that has formula C12H17N4OS." [] synonym: "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM" RELATED [PDBeChem:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Aneurin" RELATED [KEGG COMPOUND:] synonym: "Antiberiberi factor" RELATED [KEGG COMPOUND:] synonym: "C12H17N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JZRWCGZRTZMZEH-DLGLGFIGCW" RELATED InChIKey [ChEBI:] synonym: "Thiamin" RELATED [KEGG COMPOUND:] synonym: "Thiamine" RELATED [KEGG COMPOUND:] synonym: "thiamine(1+) ion" RELATED [ChEBI:] synonym: "thiaminium" RELATED [ChEBI:] synonym: "Vitamin B1" RELATED [KEGG COMPOUND:] xref: Beilstein:3595616 "Beilstein Registry Number" xref: Gmelin:334462 "Gmelin Registry Number" xref: KEGG COMPOUND:C00378 "KEGG COMPOUND" xref: PDBeChem:VIB "PDBeChem" is_a: CHEBI:26948 ! thiamine relationship: has_role CHEBI:27314 ! water-soluble vitamin relationship: is_conjugate_base_of CHEBI:49107 ! thiamine(2+) [Term] id: CHEBI:18386 name: quinaldic acid alt_id: CHEBI:1276 alt_id: CHEBI:14999 alt_id: CHEBI:19776 alt_id: CHEBI:26488 alt_id: CHEBI:45416 def: "A quinolinemonocarboxylic acid that has formula C10H7NO2." [] synonym: "2-carboxyquinoline" RELATED [ChemIDplus:] synonym: "2-Chinolincarbonsaeure" RELATED [ChEBI:] synonym: "2-Quinolinecarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-Quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chinaldinsaeure" RELATED [ChEBI:] synonym: "InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=LOAUVZALPPNFOQ-XWKXFZRBCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "Quinaldate" RELATED [KEGG COMPOUND:] synonym: "QUINALDIC ACID" EXACT [PDBeChem:] synonym: "Quinaldic acid" EXACT [KEGG COMPOUND:] synonym: "Quinaldinic acid" RELATED [KEGG COMPOUND:] synonym: "quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "quinoline-2-carboxylic acid" RELATED [ChEBI:] xref: Beilstein:126322 "Beilstein Registry Number" xref: ChemIDplus:93-10-7 "CAS Registry Number" xref: Gmelin:143145 "Gmelin Registry Number" xref: KEGG COMPOUND:93-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C06325 "KEGG COMPOUND" xref: NIST Chemistry WebBook:93-10-7 "CAS Registry Number" xref: PDBeChem:QND "PDBeChem" is_a: CHEBI:26512 ! quinolinemonocarboxylic acid relationship: is_conjugate_acid_of CHEBI:19775 ! quinaldate [Term] id: CHEBI:18387 name: N-formimidoyl-L-aspartate(2-) alt_id: CHEBI:12501 alt_id: CHEBI:21702 synonym: "(2S)-2-(methanimidamido)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1/fC5H6N2O4/h6-7H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XTPIFIMCFHNJOH-USDWMUKXDJ" RELATED InChIKey [ChEBI:] synonym: "N-methanimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:29993 ! L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:48427 ! N-formimidoyl-L-aspartic acid [Term] id: CHEBI:18388 name: apigenin alt_id: CHEBI:101564 alt_id: CHEBI:12084 alt_id: CHEBI:22588 alt_id: CHEBI:2768 def: "A trihydroxyflavone that has formula C15H10O5." [] synonym: "2-(p-hydroxyphenyl)-5,7-dihydroxychromone" RELATED [ChemIDplus:] synonym: "4',5,7-Trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "5,7,4'-Trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Apigenin" EXACT [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=KZNIFHPLKGYRTM-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] xref: Beilstein:262620 "Beilstein Registry Number" xref: ChemIDplus:520-36-5 "CAS Registry Number" xref: KEGG COMPOUND:520-36-5 "CAS Registry Number" xref: KEGG COMPOUND:C01477 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12110005 "LIPID MAPS instance" is_a: CHEBI:27116 ! trihydroxyflavone relationship: is_conjugate_acid_of CHEBI:58470 ! apigenin-7-olate [Term] id: CHEBI:18390 name: D-galactosyl-N-acylsphingosine alt_id: CHEBI:12947 alt_id: CHEBI:12949 alt_id: CHEBI:20947 alt_id: CHEBI:24141 alt_id: CHEBI:5258 def: "Sphingosine substituted at the O-1 position by a D-galactosyl group and at the N-2 position by an acyl group." [] synonym: "1-O-D-galactopyranosyl-2-N-acylsphingosine" RELATED [ChEBI:] synonym: "beta-galactosyl-(1->1)-ceramide" RELATED [ChEBI:] synonym: "beta-GalCer" RELATED [ChEBI:] synonym: "C25H46NO8R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "Cerebroside" RELATED [KEGG COMPOUND:] synonym: "D-Galactosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:] synonym: "D-Galactosylceramide" RELATED [KEGG COMPOUND:] synonym: "Galactocerebroside" RELATED [KEGG COMPOUND:] synonym: "Galactosylceramide" RELATED [KEGG COMPOUND:] xref: CiteXplore:16083805 "PubMed citation" xref: CiteXplore:1620344 "PubMed citation" xref: KEGG COMPOUND:C02686 "KEGG COMPOUND" xref: KEGG GLYCAN:G11121 "KEGG GLYCAN" is_a: CHEBI:36498 ! galactosylceramide relationship: has_functional_parent CHEBI:16393 ! sphingosine [Term] id: CHEBI:18391 name: D-gluconate alt_id: CHEBI:12955 alt_id: CHEBI:20983 alt_id: CHEBI:20985 def: "A gluconate that has formula C6H11O7." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1/fC6H11O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-SQQHNJBZDV" RELATED InChIKey [ChEBI:] xref: Beilstein:3906521 "Beilstein Registry Number" xref: ChEBI:C00257 "KEGG COMPOUND" xref: Gmelin:83544 "Gmelin Registry Number" is_a: CHEBI:24265 ! gluconate relationship: is_conjugate_base_of CHEBI:33198 ! D-gluconic acid [Term] id: CHEBI:18392 name: bis(beta-glucosyluronic acid)bilirubin alt_id: CHEBI:13899 alt_id: CHEBI:22871 alt_id: CHEBI:22873 alt_id: CHEBI:3100 def: "A (glucosyluronic acid)bilirubin that has formula C45H52N4O18." [] synonym: "1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilirubin beta-diglucuronide" RELATED [KEGG COMPOUND:] synonym: "Bilirubin-bisglucuronoside" RELATED [KEGG COMPOUND:] synonym: "C45H52N4O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1/f/h48-49,60,62H" RELATED InChI [ChEBI:] synonym: "InChIKey=SCJLWMXOOYZBTH-TUZHDNGPDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17459-92-6 "CAS Registry Number" xref: KEGG COMPOUND:17459-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C05787 "KEGG COMPOUND" is_a: CHEBI:22872 ! (glucosyluronic acid)bilirubin relationship: is_conjugate_acid_of CHEBI:58471 ! bis(beta-glucosyluronate)bilirubin [Term] id: CHEBI:18393 name: naphthalene-1,3,8-triol alt_id: CHEBI:11161 alt_id: CHEBI:18907 alt_id: CHEBI:517 def: "A naphthalenetriol that has formula C10H8O3." [] synonym: "1,3,8-Naphthalenertriol" RELATED [KEGG COMPOUND:] synonym: "1,3,8-Trihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=USWUTUCXLQBQCG-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,3,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1cc(O)c2c(O)cccc2c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01173 "KEGG COMPOUND" is_a: CHEBI:27118 ! naphthalenetriol [Term] id: CHEBI:18394 name: 6-O-alpha-D-glucopyranosyl-D-fructofuranose alt_id: CHEBI:12197 alt_id: CHEBI:20686 alt_id: CHEBI:7893 def: "A glycosylfructose that has formula C12H22O11." [] synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-alpha-D-Glucopyranosyl-D-fructofuranose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVXPPJIGRGXGCY-TZLCEDOOBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Palatinose" RELATED [KEGG COMPOUND:] xref: Beilstein:1435314 "Beilstein Registry Number" xref: KEGG COMPOUND:13718-94-0 "CAS Registry Number" xref: KEGG COMPOUND:15132-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C01742 "KEGG COMPOUND" is_a: CHEBI:35378 ! glycosylfructose [Term] id: CHEBI:18395 name: 2-dehydropantolactone alt_id: CHEBI:11562 alt_id: CHEBI:19546 alt_id: CHEBI:4552 def: "A tetrahydrofurandione that has formula C6H8O3." [] synonym: "2-Dehydropantolactone" EXACT [KEGG COMPOUND:] synonym: "2-Dehydropantoyl lactone" RELATED [KEGG COMPOUND:] synonym: "4,4-dimethyl-4,5-dihydrofuran-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)COC(=O)C1=O" RELATED SMILES [ChEBI:] synonym: "Dihydro-4,4-dimethyl-2,3-Furandione" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRTOQFBQOFIFEE-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13031-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C01125 "KEGG COMPOUND" is_a: CHEBI:47022 ! tetrahydrofurandione relationship: has_functional_parent CHEBI:14737 ! pantoic acid [Term] id: CHEBI:18396 name: beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:10408 alt_id: CHEBI:12347 alt_id: CHEBI:22809 def: "A diacetylchitobiosyldiphosphodolichol that has formula C47H82N2O22P2." [] synonym: "beta-1,4-D-Mannosylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:] synonym: "C32H58N2O22P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C47H82N2O22P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1/f/h48-49,60,62H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMBCFQGXXHOGEH-PGWMKRGZDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05860 "KEGG COMPOUND" xref: KEGG GLYCAN:G00003 "KEGG GLYCAN" is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol relationship: is_conjugate_acid_of CHEBI:58472 ! beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-) [Term] id: CHEBI:18397 name: 2-phenylethylamine alt_id: CHEBI:123056 alt_id: CHEBI:14782 alt_id: CHEBI:25965 alt_id: CHEBI:8063 def: "A phenylethylamine having the phenyl substituent at the 2-position." [] synonym: "2-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phenylethylamine" EXACT [KEGG COMPOUND:] synonym: "benzeneethanamine" RELATED [NIST Chemistry WebBook:] synonym: "beta-aminoethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "beta-Phenylethylamine" RELATED [KEGG COMPOUND:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHHGXPLMPWCGHP-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenethylamine" RELATED [KEGG COMPOUND:] synonym: "Phenylethylamine" RELATED [KEGG COMPOUND:] xref: Beilstein:507488 "Beilstein Registry Number" xref: ChemIDplus:64-04-0 "CAS Registry Number" xref: Gmelin:50120 "Gmelin Registry Number" xref: KEGG COMPOUND:64-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C05332 "KEGG COMPOUND" xref: NIST Chemistry WebBook:64-04-0 "CAS Registry Number" is_a: CHEBI:50048 ! phenylethylamine [Term] id: CHEBI:18398 name: linear maltodextrin alt_id: CHEBI:14514 alt_id: CHEBI:25139 alt_id: CHEBI:6666 is_a: CHEBI:25140 ! maltodextrin [Term] id: CHEBI:18399 name: codeinone alt_id: CHEBI:14007 alt_id: CHEBI:2248 alt_id: CHEBI:23349 alt_id: CHEBI:526639 def: "An isoquinoline alkaloid that has formula C18H19NO3." [] synonym: "(5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one" RELATED [KEGG COMPOUND:] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Codeinone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYYVYLMBEZUESM-CMKMFDCUBF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:467-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C06171 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid relationship: has_functional_parent CHEBI:17303 ! morphine relationship: is_conjugate_base_of CHEBI:58473 ! codeinone(1+) [Term] id: CHEBI:18400 name: 2-hydroxy-1,4-benzoquinone alt_id: CHEBI:1112 alt_id: CHEBI:14419 alt_id: CHEBI:19592 def: "A benzoquinone that has formula C6H4O3." [] synonym: "2-hydroxy-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-1,4-benzoquinone" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxy-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-hydroxycyclohexa-2,5-diene-1,4-dione" RELATED [ChEBI:] synonym: "C6H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxybenzoquinone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPLIMIJPIZGPIF-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "OC1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0598 "UM-BBD compID" xref: ChemIDplus:2474-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C07103 "KEGG COMPOUND" is_a: CHEBI:22729 ! benzoquinones relationship: is_conjugate_acid_of CHEBI:58474 ! 3,6-dioxocyclohexa-1,4-dien-1-olate [Term] id: CHEBI:18401 name: phenylacetate alt_id: CHEBI:14779 alt_id: CHEBI:25975 synonym: "2-phenylethanoate" RELATED [ChEBI:] synonym: "[O-]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVXDMOQOGPHL-CAGLWTAICB" RELATED InChIKey [ChEBI:] synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3539899 "Beilstein Registry Number" xref: Gmelin:327522 "Gmelin Registry Number" xref: UM-BBD:c0211 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:30745 ! phenylacetic acid [Term] id: CHEBI:18402 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid alt_id: CHEBI:11897 alt_id: CHEBI:11898 alt_id: CHEBI:1698 alt_id: CHEBI:20219 alt_id: CHEBI:20220 def: "A 12alpha-hydroxy steroid that has formula C27H46O5." [] synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChemIDplus:] synonym: "3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-OBPDIXJBDL" RELATED InChIKey [ChEBI:] xref: Beilstein:5384623 "Beilstein Registry Number" xref: ChemIDplus:547-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C04722 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030001 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:18403 name: L-arabinitol alt_id: CHEBI:13073 alt_id: CHEBI:21234 alt_id: CHEBI:6184 def: "An arabinitol that has formula C5H12O5." [] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBKCHPVOIAQTA-IMJSIDKUBK" RELATED InChIKey [ChEBI:] synonym: "L-arabinitol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinitol" EXACT [ChEBI:] synonym: "L-Arabinitol" EXACT [KEGG COMPOUND:] synonym: "L-arabinol" RELATED [ChEBI:] synonym: "L-Arabinol" RELATED [KEGG COMPOUND:] synonym: "L-arabitol" RELATED [ChEBI:] synonym: "L-Arabitol" RELATED [KEGG COMPOUND:] synonym: "L-lyxitol" RELATED [ChEBI:] synonym: "L-Lyxitol" RELATED [KEGG COMPOUND:] synonym: "OC[C@H](O)C(O)[C@@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:17979222 "PubMed citation" xref: KEGG COMPOUND:7643-75-6 "CAS Registry Number" xref: KEGG COMPOUND:C00532 "KEGG COMPOUND" is_a: CHEBI:22605 ! arabinitol [Term] id: CHEBI:18404 name: 3-methylcatechol alt_id: CHEBI:11857 alt_id: CHEBI:20127 alt_id: CHEBI:43829 alt_id: CHEBI:887 def: "A methylcatechol that has formula C7H8O2." [] synonym: "2,3-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "2,3-dihydroxytoluene" RELATED [ChEBI:] synonym: "3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylcatechol" EXACT [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PGSWEKYNAOWQDF-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChEBI:c0125 "UM-BBD compID" xref: KEGG COMPOUND:488-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C02923 "KEGG COMPOUND" is_a: CHEBI:25289 ! methylcatechols [Term] id: CHEBI:18405 name: pyridoxal 5'-phosphate alt_id: CHEBI:14977 alt_id: CHEBI:234571 alt_id: CHEBI:26424 alt_id: CHEBI:45145 alt_id: CHEBI:8668 def: "A vitamin B6 phosphate that has formula C8H10NO6P." [] synonym: "(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O" RELATED SMILES [ChEBI:] synonym: "C8H10NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGVDGCNFYWLIFO-BAINRFMOCE" RELATED InChIKey [ChEBI:] synonym: "pyridoxal 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "Pyridoxal 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Pyridoxal 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxal phosphate" RELATED [KEGG COMPOUND:] synonym: "PYRIDOXAL-5'-PHOSPHATE" RELATED [PDBeChem:] xref: Beilstein:234749 "Beilstein Registry Number" xref: ChemIDplus:54-47-7 "CAS Registry Number" xref: COMe:MOL000108 "COMe" xref: Gmelin:465416 "Gmelin Registry Number" xref: KEGG COMPOUND:54-47-7 "CAS Registry Number" xref: KEGG COMPOUND:C00018 "KEGG COMPOUND" xref: PDBeChem:PLP "PDBeChem" is_a: CHEBI:36970 ! vitamin B6 phosphate relationship: has_functional_parent CHEBI:17310 ! pyridoxal [Term] id: CHEBI:18406 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:12102 alt_id: CHEBI:18966 alt_id: CHEBI:573 alt_id: CHEBI:585185 alt_id: CHEBI:620463 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C9H15N4O8P." [] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [KEGG COMPOUND:] synonym: "5'-phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [ChEBI:] synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5'-phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:] synonym: "5-Aminoimidazole-4-carboxamide ribotide" RELATED [KEGG COMPOUND:] synonym: "5-aminoimidazole-4-carboxamide ribotide" RELATED [ChEBI:] synonym: "5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5-phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [ChEBI:] synonym: "AICAR" RELATED [KEGG COMPOUND:] synonym: "C9H15N4O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NOTGFIUVDGNKRI-JBGRYKIDDP" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:3031-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C04677 "KEGG COMPOUND" is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:37290 ! 1-(phosphoribosyl)imidazolecarboxamide relationship: is_conjugate_acid_of CHEBI:58475 ! 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) [Term] id: CHEBI:18407 name: hydrogen cyanide alt_id: CHEBI:13362 alt_id: CHEBI:408021 alt_id: CHEBI:5786 def: "A hydracid that has formula CHN." [] synonym: "[CHN]" RELATED [IUPAC:] synonym: "Blausaeure" RELATED [ChEBI:] synonym: "C#N" RELATED SMILES [ChEBI:] synonym: "CHN" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "formonitrile" RELATED [IUPAC:] synonym: "HCN" RELATED [KEGG COMPOUND:] synonym: "hydridonitridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrocyanic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen cyanide" EXACT [IUPAC:] synonym: "Hydrogen cyanide" EXACT [KEGG COMPOUND:] synonym: "hydrogen(nitridocarbonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHN/c1-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LELOWRISYMNNSU-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "methanenitrile" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:74-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C01326 "KEGG COMPOUND" xref: NIST Chemistry WebBook:74-90-8 "CAS Registry Number" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:17514 ! cyanide relationship: is_tautomer_of CHEBI:36856 ! hydrogen isocyanide [Term] id: CHEBI:18408 name: adenosylcobalamin alt_id: CHEBI:13739 alt_id: CHEBI:23340 alt_id: CHEBI:3797 def: "A corrinoid that has formula C72H100CoN18O17P." [] synonym: "(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosyl vitamin B12" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosylcobalamin" RELATED [KEGG COMPOUND:] synonym: "5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide" RELATED [KEGG COMPOUND:] synonym: "5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N]([Co+](C[C@H]5O[C@H]([C@H](O)[C@@H]5O)n5cnc6c(N)ncnc56)N1\\C3=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)c1cc(C)c(C)cc41" RELATED SMILES [ChEBI:] synonym: "adenosylcobalamin" EXACT [CBN:] synonym: "adenosylcobalamin" EXACT [UniProt:] synonym: "Adenosylcobalamin" EXACT [KEGG COMPOUND:] synonym: "AdoCbl" RELATED [CBN:] synonym: "alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" RELATED [KEGG COMPOUND:] synonym: "C72H100CoN18O17P" RELATED FORMULA [ChemIDplus:] synonym: "Calomide" RELATED [KEGG COMPOUND:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide" RELATED [CBN:] synonym: "Cobalamin coenzyme" RELATED [KEGG COMPOUND:] synonym: "cobamamide" RELATED INN [ChemIDplus:] synonym: "Cobamamide" RELATED [KEGG COMPOUND:] synonym: "cobamamidum" RELATED INN [ChemIDplus:] synonym: "coenzyme B-12" RELATED [CBN:] synonym: "Coenzyme B12" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosylcobalamin" RELATED [KEGG COMPOUND:] synonym: "Dibencozide" RELATED [KEGG COMPOUND:] synonym: "DMBC coenzyme" RELATED [KEGG COMPOUND:] synonym: "Funacomide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1/fC62H88N13O14P.C10H12N5O3.Co/h69H,63-68H2;11H2;/q-2;;m/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIHHMGTYZOSFRC-ZHIWVNKNDA" RELATED InChIKey [ChEBI:] synonym: "Vitamin B12 coenzyme" RELATED [KEGG COMPOUND:] xref: ChemIDplus:13870-90-1 "CAS Registry Number" xref: ChemIDplus:4122932 "Beilstein Registry Number" xref: Gmelin:439994 "Gmelin Registry Number" xref: KEGG COMPOUND:13870-90-1 "CAS Registry Number" xref: KEGG COMPOUND:C00194 "KEGG COMPOUND" is_a: CHEBI:23334 ! cobalamins is_a: CHEBI:33913 ! corrinoid relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:18409 name: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid alt_id: CHEBI:11033 alt_id: CHEBI:18731 alt_id: CHEBI:374 def: "A 2-acetyllactic acid that has formula C5H8O4." [] synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Acetolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-acetolactate" RELATED [ChEBI:] synonym: "(S)-2-acetolactic acid" RELATED [UniProt:] synonym: "(S)-2-Hydroxy-2-methyl-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-hydroxy-2-methyl-3-oxobutanoate" RELATED [ChEBI:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-PPVLDBQADT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06010 "KEGG COMPOUND" is_a: CHEBI:16444 ! 2-acetyllactic acid relationship: is_conjugate_acid_of CHEBI:58476 ! (2S)-2-hydroxy-2-methyl-3-oxobutanoate [Term] id: CHEBI:18410 name: N-formylanthranilate alt_id: CHEBI:12508 alt_id: CHEBI:21716 synonym: "2-(formylamino)benzoate" RELATED [ChEBI:] synonym: "2-formamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:] synonym: "C8H6NO3" RELATED FORMULA [ChEBI:] synonym: "Formylanthranilate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1/fC8H6NO3/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLLPDUXGHXIXIW-JEBVVMMBCD" RELATED InChIKey [ChEBI:] synonym: "N-Formylanthranilate" EXACT [KEGG COMPOUND:] relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:36575 ! N-formylanthranilic acid [Term] id: CHEBI:18411 name: laminarabiose alt_id: CHEBI:11747 alt_id: CHEBI:6363 def: "A glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and a beta-D-glucosyl residue attached at the 3-position." [] synonym: "3-beta-D-Glucosyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "3-O-(beta-D-Glucopyranosyl)-D-glucose" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glup-(1->3)-D-Glu" RELATED [JCBN:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-LCOYTZNXBX" RELATED InChIKey [ChEBI:] synonym: "Laminarabiose" EXACT [ChemIDplus:] synonym: "Laminariaceae" RELATED [KEGG COMPOUND:] synonym: "Laminaribiose" RELATED [ChemIDplus:] synonym: "Laminaribiose" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292730 "Beilstein Registry Number" xref: ChemIDplus:34980-39-7 "CAS Registry Number" xref: KEGG COMPOUND:34980-39-7 "CAS Registry Number" xref: KEGG COMPOUND:C02048 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:18412 name: N(omega)-phospho-L-arginine alt_id: CHEBI:12612 alt_id: CHEBI:25686 alt_id: CHEBI:26052 alt_id: CHEBI:6187 alt_id: CHEBI:7066 def: "A phosphoamino acid that has formula C6H15N4O5P." [] synonym: "(2S)-2-amino-5-{[imino(phosphonoamino)methyl]amino}pentanoic acid" RELATED [ChEBI:] synonym: "alpha-amino-delta-phosphonoguanidinovaleric acid" RELATED [ChEBI:] synonym: "Arginine phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H15N4O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1/f/h8-11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCTIOCVIZPCTGO-IJVMQZEADK" RELATED InChIKey [ChEBI:] synonym: "L-Arginine phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Arginine-NG-phosphoric acid" RELATED [KEGG COMPOUND:] synonym: "N(5)-[imino(phosphonoamino)methyl]-L-ornithine" RELATED [ChEBI:] synonym: "N(omega)-Phospho-L-arginine" EXACT [KEGG COMPOUND:] synonym: "N(omega)-phosphono-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Phospho-L-arginine" RELATED [KEGG COMPOUND:] synonym: "N-phospho-L-arginine" RELATED [UniProt:] synonym: "N5-[Imino(phosphonoamino)methyl]L-ornithine" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "omega-N-phospho-L-arginine" RELATED [ChEBI:] synonym: "omega-N-Phosphoarginine" RELATED [KEGG COMPOUND:] synonym: "Phospho-L-arginine" RELATED [ChemIDplus:] synonym: "Phosphoarginine" RELATED [KEGG COMPOUND:] synonym: "Phosphoarginine A" RELATED [KEGG COMPOUND:] xref: Beilstein:1729410 "Beilstein Registry Number" xref: ChemIDplus:1189-11-3 "CAS Registry Number" xref: KEGG COMPOUND:1189-11-3 "CAS Registry Number" xref: KEGG COMPOUND:C05945 "KEGG COMPOUND" is_a: CHEBI:22617 ! arginine derivative is_a: CHEBI:26051 ! phosphoamino acid relationship: is_conjugate_acid_of CHEBI:58477 ! N(omega)-phosphonato-L-arginine [Term] id: CHEBI:18413 name: 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine alt_id: CHEBI:11474 alt_id: CHEBI:971 def: "A ribose monophosphate that has formula C8H16N3O8P." [] synonym: "1-(5'-Phosphoribosyl)-N-formylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine" RELATED [KEGG COMPOUND:] synonym: "2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-N-formylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosylformylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "C8H16N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1/f/h9-11,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMCOGCVKOAOZQM-SBAMVPSUDO" RELATED InChIKey [ChEBI:] synonym: "N-[2-(formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04640 "KEGG COMPOUND" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:35359 ! carboxamidine relationship: is_conjugate_acid_of CHEBI:58478 ! 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine [Term] id: CHEBI:18414 name: 2',4'-dihydroxyacetophenone alt_id: CHEBI:19221 alt_id: CHEBI:491874 alt_id: CHEBI:830 def: "A dihydroxyacetophenone that has formula C8H8O3." [] synonym: "1-(2,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2',4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:] synonym: "2,4-Dihydroxyacetophenone" RELATED [KEGG COMPOUND:] synonym: "4-Acetylresorcinol" RELATED [ChemIDplus:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SULYEHHGGXARJS-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Resacetophenone" RELATED [KEGG COMPOUND:] xref: ChemIDplus:89-84-9 "CAS Registry Number" xref: KEGG COMPOUND:89-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C03663 "KEGG COMPOUND" is_a: CHEBI:23776 ! dihydroxyacetophenone [Term] id: CHEBI:18415 name: N-formimidoylglycine alt_id: CHEBI:12596 alt_id: CHEBI:21707 alt_id: CHEBI:7275 def: "A N-formimino-amino acid that has formula C3H6N2O2." [] synonym: "[(iminomethyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2O2" RELATED FORMULA [ChEBI:] synonym: "C3H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formiminoglycine" RELATED [ChemIDplus:] synonym: "Formiminoglycine" RELATED [KEGG COMPOUND:] synonym: "Glycine, N-(iminomethyl)-" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/f/h4-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLKCTZRWBHOKFF-BCPQCFKBCE" RELATED InChIKey [ChEBI:] synonym: "N-(iminomethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formimidoylglycine" EXACT [KEGG COMPOUND:] synonym: "N-Formiminoglycine" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CNC=N" RELATED SMILES [ChEBI:] xref: ChemIDplus:2140-03-6 "CAS Registry Number" xref: KEGG COMPOUND:2140-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C02718 "KEGG COMPOUND" is_a: CHEBI:21706 ! N-formimino-amino acid is_a: CHEBI:24373 ! glycine derivative relationship: is_tautomer_of CHEBI:58479 ! N-formimidoylglycine zwitterion [Term] id: CHEBI:18416 name: N-[(R)-pantothenoyl]-L-cysteine alt_id: CHEBI:12439 alt_id: CHEBI:21462 alt_id: CHEBI:21463 alt_id: CHEBI:7081 def: "A cysteine derivative that has formula C12H22N2O6S." [] synonym: "C12H22N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-Pantothenoyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1/f/h13-14,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSYCTARXWYLMOF-WMQVIUIKDU" RELATED InChIKey [ChEBI:] synonym: "N-((R)-Pantothenoyl)-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04079 "KEGG COMPOUND" is_a: CHEBI:23509 ! cysteine derivative relationship: is_conjugate_acid_of CHEBI:58480 ! N-[(R)-pantothenoyl]-L-cysteinate [Term] id: CHEBI:18417 name: (RS)-coclaurine alt_id: CHEBI:11020 alt_id: CHEBI:18713 alt_id: CHEBI:360 alt_id: CHEBI:545133 alt_id: CHEBI:564030 def: "A coclaurine that has formula C17H19NO3." [] synonym: "(R,S)-Coclaurine" RELATED [KEGG COMPOUND:] synonym: "1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCNC(Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "Coclaurine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:486-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C06348 "KEGG COMPOUND" is_a: CHEBI:23347 ! coclaurine relationship: is_conjugate_base_of CHEBI:58481 ! (RS)-coclaurinium [Term] id: CHEBI:18418 name: (RS)-norcoclaurine alt_id: CHEBI:11021 alt_id: CHEBI:122875 alt_id: CHEBI:18714 alt_id: CHEBI:361 def: "A norcoclaurine that has formula C16H17NO3." [] synonym: "(+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol" RELATED [ChemIDplus:] synonym: "(+-)-Demethylcoclaurine" RELATED [ChemIDplus:] synonym: "(+-)-Norcoclaurine" RELATED [ChemIDplus:] synonym: "(+-)-O-Demethylcoclaurine" RELATED [ChemIDplus:] synonym: "(R,S)-Norcoclaurine" RELATED [KEGG COMPOUND:] synonym: "1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Higenamine" RELATED [ChemIDplus:] synonym: "InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Norcoclaurine" RELATED [KEGG COMPOUND:] synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:5843-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C06346 "KEGG COMPOUND" is_a: CHEBI:25591 ! norcoclaurine relationship: is_conjugate_base_of CHEBI:58482 ! (RS)-norcoclaurinium [Term] id: CHEBI:18419 name: lactaldehyde alt_id: CHEBI:11015 alt_id: CHEBI:24994 alt_id: CHEBI:6349 def: "A propanal that has formula C3H6O2." [] synonym: "2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "[H]C(=O)C(C)O" RELATED SMILES [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BSABBBMNWQWLLU-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Lactaldehyde" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:598-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C05999 "KEGG COMPOUND" is_a: CHEBI:26282 ! propanals [Term] id: CHEBI:18420 name: magnesium(2+) alt_id: CHEBI:13379 alt_id: CHEBI:25112 alt_id: CHEBI:49736 alt_id: CHEBI:6635 def: "A magnesium cation that has formula Mg." [] synonym: "[Mg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVVSXFLKOJNIY-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "magnesium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "MAGNESIUM ION" RELATED [PDBeChem:] synonym: "magnesium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:] synonym: "magnesium, ion (Mg(2+))" RELATED [ChemIDplus:] synonym: "Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "Mg(2+)" RELATED [IUPAC:] synonym: "Mg2+" RELATED [KEGG COMPOUND:] xref: ChemIDplus:22537-22-0 "CAS Registry Number" xref: Gmelin:6857 "Gmelin Registry Number" xref: KEGG COMPOUND:C00305 "KEGG COMPOUND" xref: NIST Chemistry WebBook:22537-22-0 "CAS Registry Number" xref: PDBeChem:MG "PDBeChem" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:39127 ! magnesium cation [Term] id: CHEBI:18421 name: superoxide alt_id: CHEBI:15143 alt_id: CHEBI:26839 alt_id: CHEBI:7710 def: "A diatomic oxygen that has formula O2." [] synonym: "(O2)(.-)" RELATED [IUPAC:] synonym: "[O][O-]" RELATED SMILES [ChEBI:] synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxide(1-)" RELATED [IUPAC:] synonym: "Hyperoxid" RELATED [ChEBI:] synonym: "hyperoxide" RELATED [IUPAC:] synonym: "InChI=1/HO2/c1-2/h1H/p-1/fO2/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUUQCZGPVNCOIJ-NTKNRKPOCL" RELATED InChIKey [ChEBI:] synonym: "O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O2(-)" RELATED [IUPAC:] synonym: "O2(.-)" RELATED [IUPAC:] synonym: "O2-" RELATED [KEGG COMPOUND:] synonym: "O2.-" RELATED [KEGG COMPOUND:] synonym: "superoxide" EXACT [IUPAC:] synonym: "Superoxide anion" RELATED [KEGG COMPOUND:] synonym: "superoxide anion radical" RELATED [ChemIDplus:] synonym: "superoxide radical" RELATED [ChEBI:] synonym: "superoxide radical anion" RELATED [ChEBI:] synonym: "superoxyde" RELATED [ChEBI:] xref: ChemIDplus:11062-77-4 "CAS Registry Number" xref: Gmelin:487 "Gmelin Registry Number" xref: KEGG COMPOUND:C00704 "KEGG COMPOUND" xref: NIST Chemistry WebBook:11062-77-4 "CAS Registry Number" is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33263 ! diatomic oxygen is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:18422 name: sulfur dioxide alt_id: CHEBI:45789 alt_id: CHEBI:8992 alt_id: CHEBI:9351 def: "A sulfur oxide that has formula O2S." [] synonym: "[SO2]" RELATED [IUPAC:] synonym: "dioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/O2S/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RAHZWNYVWXNFOC-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=S=O" RELATED SMILES [ChEBI:] synonym: "oxosulfane oxide" RELATED [PDBeChem:] synonym: "Schwefel(IV)-oxid" RELATED [ChEBI:] synonym: "Schwefeldioxid" RELATED [ChemIDplus:] synonym: "SO2" RELATED [IUPAC:] synonym: "SO2" RELATED [KEGG COMPOUND:] synonym: "sulfur dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFUR DIOXIDE" EXACT [PDBeChem:] synonym: "Sulfur dioxide" EXACT [KEGG COMPOUND:] synonym: "sulfurous anhydride" RELATED [NIST Chemistry WebBook:] synonym: "sulfurous oxide" RELATED [NIST Chemistry WebBook:] synonym: "sulphur dioxide" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7446-09-5 "CAS Registry Number" xref: Gmelin:1443 "Gmelin Registry Number" xref: KEGG COMPOUND:7446-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C05532 "KEGG COMPOUND" xref: KEGG COMPOUND:C09306 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7446-09-5 "CAS Registry Number" xref: PDBeChem:SO2 "PDBeChem" is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:18425 name: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate alt_id: CHEBI:1029 alt_id: CHEBI:11481 alt_id: CHEBI:11482 def: "A tetritol phosphate that has formula C5H12O9P2." [] synonym: "(6S,7R)-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4,7-triol 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-Methyl-D-erythritol 2,4-cyclodiphosphate" RELATED [KEGG COMPOUND:] synonym: "3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SFRQRNJMIIUYDI-VGBZQWAHDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:143488-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C11453 "KEGG COMPOUND" is_a: CHEBI:26980 ! tetritol phosphate relationship: is_conjugate_acid_of CHEBI:58483 ! 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-) [Term] id: CHEBI:18426 name: 1D-myo-inositol 1,2-cyclic phosphate alt_id: CHEBI:11221 alt_id: CHEBI:11358 alt_id: CHEBI:12891 alt_id: CHEBI:19186 alt_id: CHEBI:4274 def: "The 1,2-cyclic phosphate derivative of 1D-myo-inositol." [] synonym: "1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2-cyclic phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXHMVNXROAUURW-RKHHVNDSDH" RELATED InChIKey [ChEBI:] synonym: "myo-inositol 1,2-cyclic phosphate" RELATED [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@H]2[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:2450138 "PubMed citation" xref: CiteXplore:7679286 "PubMed citation" xref: KEGG COMPOUND:43119-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C04299 "KEGG COMPOUND" is_a: CHEBI:25444 ! myo-inositol cyclic phosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: has_role CHEBI:53000 ! epitope relationship: is_conjugate_acid_of CHEBI:58484 ! 1D-myo-inositol 1,2-cyclic phosphate(1-) [Term] id: CHEBI:18427 name: 1D-1-O-methyl-myo-inositol alt_id: CHEBI:11345 alt_id: CHEBI:18985 alt_id: CHEBI:656 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "(-)-bornesitol" RELATED [IUPAC:] synonym: "(1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1D-1-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "bornesitol" RELATED [IUBMB:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "D-(-)-bornesitol" RELATED [IUPAC:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-AGZHHQKVBL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03659 "KEGG COMPOUND" is_a: CHEBI:25270 ! methyl myo-inositols [Term] id: CHEBI:18428 name: sinapoyl D-glucoside alt_id: CHEBI:11298 alt_id: CHEBI:688 def: "A D-glucoside that has formula C17H22O10." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranose" RELATED [IUPAC:] synonym: "1-Sinapoyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C17H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRKBRPFTFKKHEF-CNMVGKJOBV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02919 "KEGG COMPOUND" is_a: CHEBI:35436 ! D-glucoside relationship: has_functional_parent CHEBI:15714 ! sinapic acid [Term] id: CHEBI:18429 name: dehydrovomifoliol alt_id: CHEBI:11088 alt_id: CHEBI:18465 alt_id: CHEBI:70 def: "A fenchane monoterpenoid that has formula C13H18O3." [] synonym: "(+/-)-6-hydroxy-3-oxo-alpha-ionone" RELATED [ChEBI:] synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionone" RELATED [KEGG COMPOUND:] synonym: "(6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione" RELATED [JCBN:] synonym: "4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy-3-oxo-alpha-ionone" RELATED [ChEBI:] synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=JJRYPZMXNLLZFH-AATRIKPKBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2050826 "Beilstein Registry Number" xref: KEGG COMPOUND:C04223 "KEGG COMPOUND" is_a: CHEBI:36739 ! fenchane monoterpenoid is_a: CHEBI:51689 ! enone [Term] id: CHEBI:18430 name: 3-hydroxy-16-methoxy-2,3-dihydrotabersonine alt_id: CHEBI:11331 alt_id: CHEBI:19160 alt_id: CHEBI:768 def: "An indole alkaloid that has formula C22H28N2O4." [] synonym: "16-methoxy-2,3-dihydro-3-hydroxytabersonine" RELATED [ChEBI:] synonym: "16-Methoxy-2,3-dihydro-3-hydroxytabersonine" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:] synonym: "C22H28N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLIQIRKAHMVCDD-MMGCJVFTBW" RELATED InChIKey [ChEBI:] synonym: "methyl 3beta-hydroxy-16-methoxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04578 "KEGG COMPOUND" is_a: CHEBI:38958 ! indole alkaloid relationship: has_functional_parent CHEBI:16776 ! tabersonine relationship: is_conjugate_base_of CHEBI:58485 ! 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium [Term] id: CHEBI:18431 name: 7alpha,26-dihydroxycholesterol alt_id: CHEBI:12261 alt_id: CHEBI:20798 alt_id: CHEBI:2284 def: "An oxysterol that has formula C27H46O3." [] synonym: "7-alpha,27-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholest-5-ene-3beta,7alpha,26-triol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholest-5-ene-3beta,7alpha,27-triol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXMHNAKZMGJANZ-DTTSCKGMBD" RELATED InChIKey [ChEBI:] xref: Beilstein:6374535 "Beilstein Registry Number" xref: KEGG COMPOUND:C06341 "KEGG COMPOUND" xref: KEGG COMPOUND:C15611 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030081 "LIPID MAPS instance" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:18435 name: (+)-7-isojasmonic acid def: "An oxo carboxylic acid that has formula C12H18O3." [] synonym: "(+)-7-isojasmonic acid" EXACT [ChEBI:] synonym: "2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid" RELATED [KEGG COMPOUND:] synonym: "C12H18O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNJFBWYDHIGLCU-MHPATTFRDE" RELATED InChIKey [ChEBI:] synonym: "{(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C16317 "KEGG COMPOUND" xref: LIPID MAPS:LMFA02020003 "LIPID MAPS instance" is_a: CHEBI:25754 ! oxo carboxylic acid relationship: has_role CHEBI:24937 ! jasmonates [Term] id: CHEBI:18436 name: (+)-9,10-dihydrojasmonic acid def: "A dihydrojasmonic acid that has formula C12H20O3." [] synonym: "(+)-dihydrojasmonic acid" RELATED [ChEBI:] synonym: "[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQEYTAGBXNEUQL-JWNRWAAQDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:23747 ! dihydrojasmonic acid is_a: CHEBI:25754 ! oxo carboxylic acid [Term] id: CHEBI:18446 name: (+)-cucurbic acid def: "A hydroxy monocarboxylic acid that has formula C12H20O3." [] synonym: "(3R,6S,7S)-cucurbic acid" RELATED [ChEBI:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=LYSGIJUGUGJIPS-RAHWAYJBDI" RELATED InChIKey [ChEBI:] synonym: "{(1R,2S,3S)-3-hydroxy-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5477675 "Beilstein Registry Number" xref: KEGG COMPOUND:58240-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C08482 "KEGG COMPOUND" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:18292 ! jasmonic acid relationship: has_role CHEBI:24937 ! jasmonates [Term] id: CHEBI:18450 name: (R)-mandelonitrile def: "A mandelonitrile that has formula C8H7NO." [] synonym: "(+)-mandelonitrile" RELATED [ChEBI:] synonym: "(2R)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-mandelonitrile" RELATED [ChEBI:] synonym: "C8H7NO" RELATED FORMULA [ChEBI:] synonym: "d-mandelonitrile" RELATED [ChEBI:] synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNICRUQPODTGRU-QMMMGPOBBX" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](C#N)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2613369 "Beilstein Registry Number" xref: Beilstein:3588636 "Beilstein Registry Number" xref: Beilstein:3588637 "Beilstein Registry Number" is_a: CHEBI:16910 ! mandelonitrile relationship: is_enantiomer_of CHEBI:36941 ! (S)-mandelonitrile [Term] id: CHEBI:18451 name: neoisomenthol def: "A p-menthan-3-ol that has formula C10H20O." [] synonym: "(1alpha,2alpha,5alpha)-5-methyl-2-(1-methylethyl)cyclohexanol" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CC(C)[C@H]1CC[C@@H](C)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "cis-1,3,cis-1,4-menthol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOOLISFMXDJSKH-OPRDCNLKBQ" RELATED InChIKey [ChEBI:] synonym: "iso-neomenthol" RELATED [NIST Chemistry WebBook:] synonym: "rel-(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:491-02-1 "CAS Registry Number" xref: NIST Chemistry WebBook:491-02-1 "CAS Registry Number" is_a: CHEBI:25187 ! p-menthan-3-ol [Term] id: CHEBI:184644 name: dantrolene sodium hemiheptahydrate def: "The hemiheptahydrate of anhydrous dantrolene sodium. Commonly known as dantrolene sodium, the hemiheptahydrate is used for the treatment of malignant hyperthermia, a rare but potentially fatal syndrome associated with general anaesthesia in which a rapid increase in calcium concentration in muscle cytoplasm results in a series of metabolic disturbances, for the relief of chronic, severe spasticity, and for the control of muscle spasm in the treatment of tetanus." [] synonym: "C28H32N8Na2O17" RELATED FORMULA [ChEBI:] synonym: "dantrolene sodium" RELATED [ChEBI:] synonym: "DANTROLENE SODIUM" RELATED [ChEMBL:] synonym: "InChI=1/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;/f2C14H9N4O5.2Na.7H2O/q2*-1;2m;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=LTWQNYPDAUSXBC-UFBJNQAVDI" RELATED InChIKey [ChEBI:] synonym: "O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:] synonym: "sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide--water (2/7)" EXACT IUPAC_NAME [IUPAC:] xref: ChEMBL:10354395 "PubMed citation" xref: ChEMBL:3806610 "PubMed citation" xref: ChemIDplus:24868-20-0 "CAS Registry Number" xref: DrugBank:DB01219 "DrugBank" xref: KEGG DRUG:24868-20-0 "CAS Registry Number" xref: KEGG DRUG:D02274 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:4318 ! dantrolene sodium (anhydrous) relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:184655 name: 4-(2-\{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide alt_id: CHEBI:140269 alt_id: CHEBI:47097 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:48585 ! heteroarylpiperidine is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48592 ! piperidinecarboxamide is_a: CHEBI:48593 ! benzocycloheptapyridine [Term] id: CHEBI:18471 name: (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside def: "A beta-D-glucoside that has formula C18H30O9." [] synonym: "C18H30O9" RELATED FORMULA [ChEBI:] synonym: "CC(CCC[C@@H]1[C@H](CCC1=O)CC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPYZJXJBZOQDGA-CYPMRGAXDV" RELATED InChIKey [ChEBI:] synonym: "{(1R,2R)-2-[4-(beta-D-glucopyranosyloxy)pentyl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6985377 "Beilstein Registry Number" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:38152 ! (-)-11-hydroxy-9,10-dihydrojasmonic acid [Term] id: CHEBI:18472 name: (-)-12-hydroxy-9,10-dihydrojasmonic acid def: "A dihydrojasmonic acid that has formula C12H20O4." [] synonym: "(-)-(3R,7R)-9,10-dihydro-12-hydroxyjasmonic acid" RELATED [ChEBI:] synonym: "[(1R,2R)-2-(5-hydroxypentyl)-3-oxocyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXFKEAKOXUOQGN-VIFFNPKKDR" RELATED InChIKey [ChEBI:] synonym: "OCCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6970710 "Beilstein Registry Number" is_a: CHEBI:23747 ! dihydrojasmonic acid is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:18473 name: (-)-9,10-dihydrojasmonic acid def: "A dihydrojasmonic acid that has formula C12H20O3." [] synonym: "(-)-dihydrojasmonic acid" RELATED [ChEBI:] synonym: "2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid" RELATED [ChEBI:] synonym: "[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQEYTAGBXNEUQL-GVZXSPGEDM" RELATED InChIKey [ChEBI:] xref: Beilstein:2726137 "Beilstein Registry Number" is_a: CHEBI:23747 ! dihydrojasmonic acid is_a: CHEBI:25754 ! oxo carboxylic acid [Term] id: CHEBI:18474 name: (-)-9,10-dihydrojasmonic acid glucosyl ester is_a: CHEBI:23747 ! dihydrojasmonic acid [Term] id: CHEBI:18481 name: (-)-cis-sabinol def: "A sabinol that has formula C10H16O." [] synonym: "(1R,3R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@]1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFQXBNVOAKNAY-IVZWLZJFBX" RELATED InChIKey [ChEBI:] xref: Beilstein:6912099 "Beilstein Registry Number" is_a: CHEBI:26590 ! sabinol relationship: is_enantiomer_of CHEBI:15387 ! (+)-cis-sabinol [Term] id: CHEBI:184850 name: N-\{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide alt_id: CHEBI:47714 is_a: CHEBI:24129 ! furans is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:47956 ! thiocarboxamide [Term] id: CHEBI:18488 name: (-)-jasmonyl-(S)-isoleucine is_a: CHEBI:24899 ! isoleucine derivative is_a: CHEBI:24936 ! jasmonic acid conjugate [Term] id: CHEBI:18489 name: (-)-jasmonyl-(S)-leucine is_a: CHEBI:24936 ! jasmonic acid conjugate is_a: CHEBI:25018 ! L-leucine derivative [Term] id: CHEBI:18490 name: (-)-jasmonyl-(S)-valine is_a: CHEBI:24936 ! jasmonic acid conjugate is_a: CHEBI:27267 ! valine derivative [Term] id: CHEBI:18504 name: (1->3,1->4)-beta-D-glucan synonym: "(1->3,1->4)-beta-D-glucans" RELATED [ChEBI:] is_a: CHEBI:28793 ! beta-D-glucan [Term] id: CHEBI:18505 name: (1->3)-beta-D-galactopyranan is_a: CHEBI:37165 ! galactan [Term] id: CHEBI:18508 name: (1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." [] synonym: "(-)-(1R,2R)-coronamic acid" RELATED [ChEBI:] synonym: "(1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1C[C@]1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-MFNGADPXDO" RELATED InChIKey [ChEBI:] xref: Beilstein:2935649 "Beilstein Registry Number" is_a: CHEBI:19023 ! 1-amino-2-ethylcyclopropanecarboxylic acid [Term] id: CHEBI:18509 name: (1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." [] synonym: "(+)-(1R,2S)-allocoronamic acid" RELATED [ChEBI:] synonym: "(1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1C[C@]1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-SLBKZAMWDI" RELATED InChIKey [ChEBI:] xref: Beilstein:4230555 "Beilstein Registry Number" is_a: CHEBI:19023 ! 1-amino-2-ethylcyclopropanecarboxylic acid [Term] id: CHEBI:18511 name: (1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." [] synonym: "(+)-(1S,2R)-allocoronamic acid" RELATED [ChEBI:] synonym: "(1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1C[C@@]1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-LPJAWTOYDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4660426 "Beilstein Registry Number" is_a: CHEBI:19023 ! 1-amino-2-ethylcyclopropanecarboxylic acid [Term] id: CHEBI:18513 name: (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid def: "A 1-amino-2-ethylcyclopropanecarboxylic acid that has formula C6H11NO2." [] synonym: "(+)-(1S,2S)-coronamic acid" RELATED [ChEBI:] synonym: "(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1C[C@@]1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-LCUCECCWDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2935650 "Beilstein Registry Number" is_a: CHEBI:19023 ! 1-amino-2-ethylcyclopropanecarboxylic acid [Term] id: CHEBI:18515 name: (1S,2S,4R)-limonene-1,2-diol def: "A limonene-1,2-diol that has formula C10H18O2." [] synonym: "(1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4R)-4-isopropenyl-1-methylcyclohexane-1,2-diol" RELATED [ChEBI:] synonym: "(1S,2S,4R)-Limonene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(1S,2S,4R)-menth-8-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKZWTZTZWGWEGE-UTLUCORTBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2325340 "Beilstein Registry Number" xref: ChEBI:c0673 "UM-BBD compID" xref: KEGG COMPOUND:C07276 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090016 "LIPID MAPS instance" is_a: CHEBI:17219 ! limonene-1,2-diol is_a: CHEBI:25040 ! limonene monoterpenoid relationship: is_enantiomer_of CHEBI:50244 ! (1R,2R,4S)-limonene-1,2-diol [Term] id: CHEBI:18531 name: (24R)-11alpha,20,24-trihydroxyecdysone def: "A 11alpha-hydroxy steroid that has formula C27H44O9." [] synonym: "(22R,24R)-2beta,3beta,11alpha,14,20,22,24,25-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZLJYAKQIWKLJN-GZOLVMJQBL" RELATED InChIKey [ChEBI:] xref: Beilstein:8602077 "Beilstein Registry Number" is_a: CHEBI:19129 ! 11alpha-hydroxy steroid is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:18532 name: (25R)-11alpha,20,26-trihydroxyecdysone def: "A 11alpha-hydroxy steroid that has formula C27H44O9." [] synonym: "(22R,25R)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLDBEDBIBHZKCM-VNFJJEEABT" RELATED InChIKey [ChEBI:] xref: Beilstein:8603188 "Beilstein Registry Number" is_a: CHEBI:19129 ! 11alpha-hydroxy steroid is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:18533 name: 5alpha-campestan-3-one def: "A 3-oxo steroid that has formula C28H48O." [] synonym: "(24R)-24-methyl-5alpha-cholestan-3-one" RELATED [ChEBI:] synonym: "(24R)-5alpha-ergostan-3-one" RELATED [IUPAC:] synonym: "5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "Campestan-3-one" RELATED [LIPID MAPS:] synonym: "InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJMOMHMVFXEQF-JBQSTXLYBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:10732169 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030123 "LIPID MAPS instance" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:20640 ! 5alpha-campestane [Term] id: CHEBI:18534 name: campest-4-en-3-one def: "A 3-oxo steroid that has formula C28H46O." [] synonym: "(24R)-ergost-4-en-3-one" RELATED [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "campest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQIOPZFVTIHASB-IMUDCKKOBE" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030122 "LIPID MAPS instance" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35518 ! campestane [Term] id: CHEBI:18535 name: campest-4-en-3beta-ol def: "A 3beta-sterol that has formula C28H48O." [] synonym: "(24R)-ergost-4-en-3beta-ol" RELATED [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "campest-4-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPQUIAPJXYFMHN-PODYLUTMBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:35518 ! campestane [Term] id: CHEBI:18540 name: (2E,4Z)-2-hydroxy-6-oxoocta-2,4,7-trienoate def: "A 6-oxo monocarboxylic acid anion that has formula C8H7O4." [] synonym: "(2E,4Z)-2-Hydroxy-6-oxoocta-2,4,7-trienoate" EXACT [UM-BBD:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/p-1/b4-3-,7-5+/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIODCHLKBGSCT-DDHGCXPPDH" RELATED InChIKey [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)C=C)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0226 "UM-BBD compID" is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:36060 ! octa-2,4,7-trienoate [Term] id: CHEBI:18554 name: (2Z)-hexenal is_a: CHEBI:19591 ! 2-hexenal [Term] id: CHEBI:18555 name: (3,5-dichlorophenyl)ureidoformate def: "An urea that has formula C9H7Cl2N2O3." [] synonym: "(3,5-dichlorophenylurea)acetate" RELATED [UM-BBD:] synonym: "[(3,5-dichlorophenyl)carbamoyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "C9H7Cl2N2O3" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)/p-1/fC8H5Cl2N2O3/h11-12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWCIJFKZPJAVKD-IXAAMWHVCW" RELATED InChIKey [ChEBI:] synonym: "N-[(3,5-dichlorophenyl)carbamoyl]glycinate" RELATED [ChEBI:] synonym: "N-{[(3,5-dichlorophenyl)amino]carbonyl}glycinate" RELATED [ChEBI:] xref: UM-BBD:62584-33-2 "CAS Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:18558 name: (3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid def: "A 2-oxo monocarboxylic acid that has formula C10H9NO4." [] synonym: "(3E)-4-(5-Amino-2-hydroxy-phenyl)-2-oxo-but-3-ene-1-oic-acid" RELATED [UM-BBD:] synonym: "(3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b3-1+/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZGJCDWVAPDSDE-UWYAECKZDX" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(O)c(\\C=C\\C(=O)C(O)=O)c1" RELATED SMILES [ChEBI:] xref: ChEBI:c0759 "UM-BBD compID" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:35897 ! but-3-enoic acid [Term] id: CHEBI:18575 name: (3beta,24R,24'R)-fucosterol epoxide def: "An epoxide that has formula C29H48O2." [] synonym: "(24R,24'R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "(24R,28R)-24,28-epoxystigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R,28R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H48O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBCLKHKJZCPFZ-UMKPQZCOBF" RELATED InChIKey [ChEBI:] xref: Beilstein:4712006 "Beilstein Registry Number" xref: KEGG COMPOUND:C03910 "KEGG COMPOUND" is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:26773 ! stigmastane [Term] id: CHEBI:18584 name: (5-L-glutamyl)-L-amino acids is_a: CHEBI:24323 ! glutamyl-L-amino acid [Term] id: CHEBI:185922 name: 5-fluorouridine alt_id: CHEBI:40154 alt_id: CHEBI:46390 def: "The 5-fluoro derivative of uridine." [] synonym: "5-Fluoro-uridine" RELATED [DrugBank:] synonym: "5-Fluorouracil 1beta-D-ribofuranoside" RELATED [DrugBank:] synonym: "C9H11FN2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHIDNBAQOFJWCA-OPTMDVTPDF" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:33662 "Beilstein Registry Number" xref: ChemIDplus:316-46-1 "CAS Registry Number" xref: DrugBank:DB01629 "DrugBank" xref: Gmelin:466575 "Gmelin Registry Number" xref: KEGG COMPOUND:C16633 "KEGG COMPOUND" xref: KEGG DRUG:316-46-1 "CAS Registry Number" is_a: CHEBI:27242 ! uridines relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:18608 name: 5-methyltetrahydrofolate(2-) def: "A 5-methyltetrahydrofolate that has formula C20H23N7O6." [] synonym: "(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]amino}pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-5-methyltetrahydrofolate" RELATED [ChEBI:] synonym: "C20H23N7O6" RELATED FORMULA [ChEBI:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1/fC20H23N7O6/h23-24,26H,21H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOVTXRBGFNYRX-GUTOPUFSDA" RELATED InChIKey [ChEBI:] xref: Beilstein:10132446 "Beilstein Registry Number" is_a: CHEBI:20612 ! 5-methyltetrahydrofolate is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:15641 ! 5-methyltetrahydrofolic acid [Term] id: CHEBI:18613 name: (8alpha-FAD)-L-histidine is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:18614 name: (8alpha-FAD)-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:18617 name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate relationship: has_functional_parent CHEBI:38393 ! octadeca-9,11-dienoate relationship: is_conjugate_base_of CHEBI:15654 ! (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid [Term] id: CHEBI:18624 name: (E)-1,3-dichloropropene alt_id: CHEBI:362694 def: "A 1,3-dichloropropene that has formula C3H4Cl2." [] synonym: "(1E)-1,3-Dichloro-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "(1E)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1,3-Dichloro-1-propene" RELATED [ChemIDplus:] synonym: "(E)-1,3-Dichloropropene" EXACT [ChemIDplus:] synonym: "C3H4Cl2" RELATED FORMULA [ChEBI:] synonym: "ClC\\C=C\\Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=UOORRWUZONOOLO-OWOJBTEDBJ" RELATED InChIKey [ChEBI:] synonym: "trans-1,3-Dichloro-1-propene" RELATED [ChemIDplus:] synonym: "trans-1,3-Dichloropropene" RELATED [KEGG COMPOUND:] synonym: "trans-1,3-Dichloropropylene" RELATED [NIST Chemistry WebBook:] synonym: "trans-3-Chloroallyl chloride" RELATED [KEGG COMPOUND:] xref: Beilstein:8403040 "Beilstein Registry Number" xref: ChEBI:c0611 "UM-BBD compID" xref: ChemIDplus:10061-02-6 "CAS Registry Number" xref: KEGG COMPOUND:10061-02-6 "CAS Registry Number" xref: KEGG COMPOUND:C06609 "KEGG COMPOUND" xref: NIST Chemistry WebBook:10061-02-6 "CAS Registry Number" is_a: CHEBI:18918 ! 1,3-dichloropropene is_a: CHEBI:36387 ! chloroalkene relationship: has_parent_hydride CHEBI:16052 ! propene [Term] id: CHEBI:18627 name: (E)-3,7-dimethylocta-1,6-dien-3,8-diol is_a: CHEBI:25636 ! octadienediol [Term] id: CHEBI:18634 name: (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde is_a: CHEBI:25422 ! muconate semialdehyde [Term] id: CHEBI:18638 name: (N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group synonym: "(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group" EXACT [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H57N2O25" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:186481 name: 2-\{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl}ethyl acetate alt_id: CHEBI:47692 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:47622 ! acetate ester relationship: has_parent_hydride CHEBI:35468 ! triazene [Term] id: CHEBI:1865 name: 4-hydroxyglucobrassicin synonym: "1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "4-hydroxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "C16H20N2O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSMYCLLHRFFFLG-WVEOTWSODE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8172243 "Beilstein Registry Number" xref: KEGG COMPOUND:83327-20-2 "CAS Registry Number" xref: KEGG COMPOUND:C08422 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 ! glucobrassicin [Term] id: CHEBI:18657 name: (R)-2-trans-abscisic acid def: "An abscisic acid that has formula C15H20O4." [] synonym: "(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-OQURAYAXDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3034277 "Beilstein Registry Number" is_a: CHEBI:22152 ! abscisic acid relationship: is_enantiomer_of CHEBI:18743 ! (S)-2-trans-abscisic acid [Term] id: CHEBI:18662 name: (R)-epichlorohydrin alt_id: CHEBI:587723 def: "An epichlorohydrin that has formula C3H5ClO." [] synonym: "(2R)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-epichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(chloromethyl)oxirane" RELATED [NIST Chemistry WebBook:] synonym: "(R)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "(R)-epichlorohydrin" EXACT [ChemIDplus:] synonym: "[H][C@]1(CCl)CO1" RELATED SMILES [ChEBI:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLQWZUYTZBJKN-VKHMYHEABI" RELATED InChIKey [ChEBI:] xref: Beilstein:1420785 "Beilstein Registry Number" xref: Beilstein:3647937 "Beilstein Registry Number" xref: Beilstein:4229696 "Beilstein Registry Number" xref: ChEBI:c0080 "UM-BBD compID" xref: ChemIDplus:51594-55-9 "CAS Registry Number" xref: NIST Chemistry WebBook:51594-55-9 "CAS Registry Number" is_a: CHEBI:37144 ! epichlorohydrin relationship: has_functional_parent CHEBI:28982 ! (S)-1,2-epoxypropane relationship: is_enantiomer_of CHEBI:37145 ! (S)-epichlorohydrin [Term] id: CHEBI:18663 name: (R)-3-chloro-1,2-propanediol is_a: CHEBI:23119 ! chloropropane-1,2-diol [Term] id: CHEBI:18664 name: (R)-glycidol def: "A glycidol that has formula C3H6O2." [] synonym: "(+)-glycidol" RELATED [ChemIDplus:] synonym: "(2R)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-2,3-epoxy-1-propanol" RELATED [ChemIDplus:] synonym: "(R)-(+)-glycidol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "(R)-glycidol" EXACT [ChemIDplus:] synonym: "(R)-oxiranemethanol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTKINSOISVBQLD-GSVOUGTGBS" RELATED InChIKey [ChEBI:] xref: Beilstein:4290626 "Beilstein Registry Number" xref: Beilstein:79782 "Beilstein Registry Number" xref: ChemIDplus:57044-25-4 "CAS Registry Number" xref: NIST Chemistry WebBook:57044-25-4 "CAS Registry Number" xref: UM-BBD:c0082 "UM-BBD compID" is_a: CHEBI:30966 ! glycidol relationship: has_functional_parent CHEBI:28985 ! (R)-1,2-epoxypropane relationship: is_enantiomer_of CHEBI:38690 ! (S)-glycidol [Term] id: CHEBI:186927 name: 3-[(4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-\{3-[(1,3-thiazol-2-ylamino)carbonyl]benzyl}-1,3-diazepan-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide alt_id: CHEBI:46527 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46948 ! diazepanone [Term] id: CHEBI:18697 name: (R)-pantoic acid def: "A pantoic acid that has formula C6H12O4." [] synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTOIIPJYVQJATP-KTSMJGPSDK" RELATED InChIKey [ChEBI:] xref: Beilstein:1722601 "Beilstein Registry Number" is_a: CHEBI:14737 ! pantoic acid relationship: is_conjugate_acid_of CHEBI:15980 ! (R)-pantoate [Term] id: CHEBI:18703 name: D-pipecolate def: "A pipecolate that has formula C6H10NO2." [] synonym: "(2R)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pipecolate" RELATED [ChEBI:] synonym: "[H][C@@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1/fC6H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-MYTYPDJADS" RELATED InChIKey [ChEBI:] xref: Gmelin:533523 "Gmelin Registry Number" is_a: CHEBI:36110 ! pipecolate relationship: is_conjugate_acid_of CHEBI:41582 ! D-pipecolic acid relationship: is_enantiomer_of CHEBI:30633 ! L-pipecolate [Term] id: CHEBI:18718 name: epibromohydrin def: "An epoxide that has formula C3H5BrO." [] synonym: "(bromomethyl)ethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "(bromomethyl)oxirane" RELATED [NIST Chemistry WebBook:] synonym: "(RS)-3-bromo-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "1-bromo-2,3-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "2-(bromomethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-bromo-1,2-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "3-bromopropylene oxide" RELATED [UM-BBD:] synonym: "alpha-epibromohydrin" RELATED [ChemIDplus:] synonym: "BrCC1CO1" RELATED SMILES [ChEBI:] synonym: "C3H5BrO" RELATED FORMULA [ChEBI:] synonym: "epibromhydrin" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GKIPXFAANLTWBM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:79786 "Beilstein Registry Number" xref: ChEBI:c0624 "UM-BBD compID" xref: ChemIDplus:3132-64-7 "CAS Registry Number" xref: Gmelin:773683 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3132-64-7 "CAS Registry Number" is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:38685 ! 1,2-epoxypropane [Term] id: CHEBI:18719 name: 3-bromopropane-1,2-diol def: "A propanediol that has formula C3H7BrO2." [] synonym: "(RS)-3-bromo-1,2-propanediol" RELATED [UM-BBD:] synonym: "3-bromo-1,2-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "3-bromodeoxyglycerol" RELATED [NIST Chemistry WebBook:] synonym: "3-bromopropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-bromohydrin" RELATED [NIST Chemistry WebBook:] synonym: "C3H7BrO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIBFQOUHOCRXDL-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "monobromoglycerol" RELATED [NIST Chemistry WebBook:] synonym: "OCC(O)CBr" RELATED SMILES [ChEBI:] xref: Beilstein:1719124 "Beilstein Registry Number" xref: ChEBI:c0625 "UM-BBD compID" xref: ChemIDplus:4704-77-2 "CAS Registry Number" xref: NIST Chemistry WebBook:4704-77-2 "CAS Registry Number" is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:26288 ! propanediol [Term] id: CHEBI:18721 name: 3-chloropropane-1,2-diol def: "A chloropropane-1,2-diol that has formula C3H7ClO2." [] synonym: "(RS)-3-chloro-1,2-propanediol" RELATED [UM-BBD:] synonym: "1-chloro-2,3-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "3-chloro-1,2-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "3-chloropropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-chlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "C3H7ClO2" RELATED FORMULA [ChEBI:] synonym: "chlorodeoxyglycerol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SSZWWUDQMAHNAQ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "OCC(O)CCl" RELATED SMILES [ChEBI:] xref: Beilstein:635684 "Beilstein Registry Number" xref: ChEBI:c0078 "UM-BBD compID" xref: ChemIDplus:96-24-2 "CAS Registry Number" xref: Gmelin:68752 "Gmelin Registry Number" xref: NIST Chemistry WebBook:96-24-2 "CAS Registry Number" is_a: CHEBI:23119 ! chloropropane-1,2-diol [Term] id: CHEBI:18723 name: nicotine alt_id: CHEBI:127418 def: "A pyrrolidine alkaloid that has formula C10H14N2." [] synonym: "(+-)-nicotine" RELATED [ChemIDplus:] synonym: "(R,S)-nicotine" RELATED [ChemIDplus:] synonym: "(RS)-nicotine" RELATED [UM-BBD:] synonym: "3-(1-methylpyrrolidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2" RELATED FORMULA [ChEBI:] synonym: "CN1CCCC1c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SNICXCGAKADSCV-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Nicotin" RELATED [ChEBI:] synonym: "Nikotin" RELATED [ChEBI:] xref: Beilstein:82108 "Beilstein Registry Number" xref: Beilstein:82111 "Beilstein Registry Number" xref: ChemIDplus:22083-74-5 "CAS Registry Number" xref: UM-BBD:c0468 "UM-BBD compID" is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:26456 ! pyrrolidine alkaloid is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:18743 name: (S)-2-trans-abscisic acid def: "An abscisic acid that has formula C15H20O4." [] synonym: "(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "(S)-2-trans-abscisic acid" EXACT [ChEBI:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-AEDRLKHSDL" RELATED InChIKey [ChEBI:] xref: Beilstein:3034278 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103050001 "LIPID MAPS instance" is_a: CHEBI:22152 ! abscisic acid relationship: is_enantiomer_of CHEBI:18657 ! (R)-2-trans-abscisic acid [Term] id: CHEBI:187483 name: benzyl [(1S)-1-\{[2-(\{2-[(1S)-1-\{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate alt_id: CHEBI:43489 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35363 ! carbohydrazide is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:1879 name: 2-(4-hydroxyphenyl)ethanol alt_id: CHEBI:185506 synonym: "4-(2-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybenzeneethanol" RELATED [ChemIDplus:] synonym: "4-Hydroxyphenylethanol" RELATED [KEGG COMPOUND:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCCILVSKPBXVIP-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "OCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Hydroxyphenethyl alcohol" RELATED [ChemIDplus:] xref: ChemIDplus:501-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C06044 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49000 ! 2-phenylethanol [Term] id: CHEBI:18790 name: (S)-mevalonate def: "A mevalonate that has formula C6H11O4." [] synonym: "(3S)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Mevalonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1/fC6H11O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-LTPSYCEUDB" RELATED InChIKey [ChEBI:] xref: Beilstein:6191681 "Beilstein Registry Number" xref: KEGG COMPOUND:C02104 "KEGG COMPOUND" is_a: CHEBI:25350 ! mevalonate relationship: is_conjugate_base_of CHEBI:28880 ! (S)-mevalonic acid relationship: is_enantiomer_of CHEBI:36464 ! (R)-mevalonate [Term] id: CHEBI:187920 name: 3-\{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-1,3-thiazol-2-ylbenzamide alt_id: CHEBI:40328 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46948 ! diazepanone is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:18809 name: (Z)-1,3-dichloropropene def: "A 1,3-dichloropropene that has formula C3H4Cl2." [] synonym: "(1Z)-1,3-Dichloro-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "(1Z)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-1,3-Dichloro-1-propene" RELATED [ChemIDplus:] synonym: "(Z)-1,3-Dichloropropene" EXACT [ChemIDplus:] synonym: "C3H4Cl2" RELATED FORMULA [ChEBI:] synonym: "cis-1,3-Dichloro-1-propene" RELATED [ChemIDplus:] synonym: "cis-1,3-Dichloropropene" RELATED [KEGG COMPOUND:] synonym: "cis-1,3-Dichloropropylene" RELATED [ChemIDplus:] synonym: "ClC\\C=C/Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=UOORRWUZONOOLO-UPHRSURJBK" RELATED InChIKey [ChEBI:] xref: Beilstein:1719557 "Beilstein Registry Number" xref: ChemIDplus:10061-01-5 "CAS Registry Number" xref: KEGG COMPOUND:10061-01-5 "CAS Registry Number" xref: KEGG COMPOUND:C06610 "KEGG COMPOUND" xref: NIST Chemistry WebBook:10061-01-5 "CAS Registry Number" is_a: CHEBI:18918 ! 1,3-dichloropropene is_a: CHEBI:36387 ! chloroalkene relationship: has_parent_hydride CHEBI:16052 ! propene [Term] id: CHEBI:188100 name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-\{[methyl(\{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate alt_id: CHEBI:117346 alt_id: CHEBI:171935 alt_id: CHEBI:193797 alt_id: CHEBI:250909 alt_id: CHEBI:270864 alt_id: CHEBI:416689 alt_id: CHEBI:45409 alt_id: CHEBI:653824 is_a: CHEBI:27267 ! valine derivative is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:18814 name: (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate def: "An arenesulfonate that has formula C10H6O7S." [] synonym: "(3Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate" RELATED [UM-BBD:] synonym: "C10H6O7S" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1-/fC10H6O7S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRICKMGOUHGYSD-JTUBVKIDDD" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1\\C=C/C(=O)C([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0323 "UM-BBD compID" is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:35900 ! but-3-enoate [Term] id: CHEBI:18815 name: (Z)-4-hydroxyphenylacetaldehyde is_a: CHEBI:25973 ! phenylacetaldehydes [Term] id: CHEBI:18820 name: (Z)-2-aminobutenoic acid def: "A dehydroamino acid that has formula C4H7NO2." [] synonym: "(2Z)-2-aminobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-dehydrobutyrine" RELATED [ChEBI:] synonym: "(Z)2,3-didehydrobutyrine" RELATED [ChEBI:] synonym: "alpha,beta-Dehydroaminobutyric acid" RELATED [ChemIDplus:] synonym: "anhydrothreonine" RELATED [ChEBI:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C(/N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-HGDJGCHTDE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71018-10-5 "CAS Registry Number" is_a: CHEBI:23591 ! dehydroamino acid is_a: CHEBI:26987 ! threonine derivative relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid [Term] id: CHEBI:18822 name: (Z,Z,Z)-geranylgeraniol def: "A geranylgeraniol that has formula C20H34O." [] synonym: "(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13-,20-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=OJISWRZIEWCUBN-XBQSVVNOBO" RELATED InChIKey [ChEBI:] synonym: "nerylnerol" RELATED [ChEBI:] xref: Beilstein:5745026 "Beilstein Registry Number" is_a: CHEBI:24229 ! geranylgeraniol [Term] id: CHEBI:18824 name: (alpha-D-glucosyl)2-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:18825 name: (alpha-D-glucosyl)3-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:1883 name: 4-hydroxystyrene alt_id: CHEBI:371400 def: "A phenol that has formula C8H8O." [] synonym: "4-ethenylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxystyrene" EXACT [KEGG COMPOUND:] synonym: "4-Vinylphenol" RELATED [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUGYGGDSWSUORM-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(C=C)cc1" RELATED SMILES [ChEBI:] synonym: "p-Hydroxystyrene" RELATED [ChemIDplus:] synonym: "p-Vinylphenol" RELATED [ChemIDplus:] xref: ChemIDplus:2628-17-3 "CAS Registry Number" xref: KEGG COMPOUND:2628-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C05627 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2628-17-3 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:27452 ! styrene [Term] id: CHEBI:18837 name: (nitroamino)methylformamide is_a: CHEBI:24079 ! formamides [Term] id: CHEBI:188376 name: 4-[(4-methylpiperazin-1-yl)methyl]-N-\{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide alt_id: CHEBI:44144 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:46909 ! pyrimidylpyridine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:18843 name: 1'-(8alpha-FAD)-L-histidine is_a: CHEBI:18613 ! (8alpha-FAD)-L-histidine is_a: CHEBI:18614 ! (8alpha-FAD)-amino acid [Term] id: CHEBI:18844 name: 1'-deoxyabscisic acid relationship: has_functional_parent CHEBI:22152 ! abscisic acid [Term] id: CHEBI:18845 name: 1'-glycosyl-L-tryptophan is_a: CHEBI:27164 ! tryptophan derivative is_a: CHEBI:35269 ! N-glycosyl amino acid [Term] id: CHEBI:18847 name: 1'-phospho-L-histidine is_a: CHEBI:26048 ! phospho-L-histidine [Term] id: CHEBI:18853 name: 1,1-dimethylhydrazine def: "A hydrazine that has formula C2H8N2." [] synonym: "1,1-Dimethylhydrazin" RELATED [ChemIDplus:] synonym: "1,1-dimethylhydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)N" RELATED SMILES [ChEBI:] synonym: "Dimazine" RELATED [ChemIDplus:] synonym: "gem-Dimethylhydrazine" RELATED [ChemIDplus:] synonym: "InChI=1/C2H8N2/c1-4(2)3/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHUYHJGZWVXEHW-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethylhydrazine" RELATED [ChemIDplus:] xref: Beilstein:605261 "Beilstein Registry Number" xref: ChemIDplus:57-14-7 "CAS Registry Number" xref: NIST Chemistry WebBook:57-14-7 "CAS Registry Number" is_a: CHEBI:24631 ! hydrazines [Term] id: CHEBI:18855 name: 1,2,3,4-tetrachlorobenzene alt_id: CHEBI:167103 def: "A tetrachlorobenzene that has formula C6H2Cl4." [] synonym: "1,2,3,4-benzene tetrachloride" RELATED [UM-BBD:] synonym: "1,2,3,4-Tetrachlorbenzol" RELATED [ChEBI:] synonym: "1,2,3,4-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBDZXPJXOMHESU-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1910025 "Beilstein Registry Number" xref: ChemIDplus:634-66-2 "CAS Registry Number" xref: Gmelin:3772 "Gmelin Registry Number" xref: NIST Chemistry WebBook:634-66-2 "CAS Registry Number" xref: UM-BBD:c0734 "UM-BBD compID" is_a: CHEBI:26888 ! tetrachlorobenzene [Term] id: CHEBI:18859 name: 1,2,3-tribromopropane def: "A bromoalkane that has formula C3H5Br3." [] synonym: "1,2,3-tribromopropane" EXACT IUPAC_NAME [IUPAC:] synonym: "BrCC(Br)CBr" RELATED SMILES [ChEBI:] synonym: "C3H5Br3" RELATED FORMULA [ChEBI:] synonym: "glycerol tribromohydrin" RELATED [ChemIDplus:] synonym: "glyceryl tribromohydrin" RELATED [ChemIDplus:] synonym: "InChI=1/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHCLGDLYRUPKAM-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "s-tribromopropane" RELATED [NIST Chemistry WebBook:] synonym: "sym-tribromopropane" RELATED [ChemIDplus:] xref: Beilstein:1732082 "Beilstein Registry Number" xref: ChemIDplus:96-11-7 "CAS Registry Number" xref: Gmelin:101184 "Gmelin Registry Number" xref: NIST Chemistry WebBook:96-11-7 "CAS Registry Number" xref: UM-BBD:c0622 "UM-BBD compID" is_a: CHEBI:22929 ! bromoalkane [Term] id: CHEBI:188648 name: 3,3',4',5-tetrachlorosalicylanilide def: "A salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety." [] synonym: "3,3',4',5-Tetrachlorosalicylanilide" EXACT [ChemIDplus:] synonym: "3,5,3',4'-Tetrachlorosalicylanilide" RELATED [ChemIDplus:] synonym: "3,5-Dichloro-N-(3,4-dichloro-phenyl)-2-hydroxy-benzamide" RELATED [ChEMBL:] synonym: "3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dichlorosalicyl 3,4-dichloroanilide" RELATED [ChemIDplus:] synonym: "3,5-Dichlorosalicylic acid 3,4-dichloroanilide" RELATED [NIST Chemistry WebBook:] synonym: "C13H7Cl4NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SJQBHPJLLIJASD-GPQMBLKYCH" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "Tcsa" RELATED [NIST Chemistry WebBook:] synonym: "TCSA" RELATED [ChemIDplus:] xref: Beilstein:2153876 "Beilstein Registry Number" xref: ChemIDplus:1154-59-2 "CAS Registry Number" xref: CiteXplore:1640019 "PubMed citation" xref: NIST Chemistry WebBook:1154-59-2 "CAS Registry Number" is_a: CHEBI:53468 ! salicylanilides relationship: has_functional_parent CHEBI:239133 ! salicylanilide [Term] id: CHEBI:18869 name: 1,2-bis(4-hydroxyphenyl)-2-propanol is_a: CHEBI:35681 ! secondary alcohol [Term] id: CHEBI:18882 name: 1,2-dichloroethene def: "A chloroethene that has formula C2H2Cl2." [] synonym: "1,2-Dichloraethen" RELATED [ChEBI:] synonym: "1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "[H]C(Cl)=C([H])Cl" RELATED SMILES [ChEBI:] synonym: "acetylene dichloride" RELATED [NIST Chemistry WebBook:] synonym: "C2H2Cl2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUSEUYYWQURPO-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1719345 "Beilstein Registry Number" xref: ChemIDplus:540-59-0 "CAS Registry Number" xref: Gmelin:100732 "Gmelin Registry Number" xref: NIST Chemistry WebBook:540-59-0 "CAS Registry Number" is_a: CHEBI:23142 ! chloroethenes [Term] id: CHEBI:18887 name: cyclohexa-3,5-diene-1,2-diol def: "A catechol that has formula C6H8O2." [] synonym: "1,2-dihydrobenzene-1,2-diol" RELATED [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRSQRPHLBEPTP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "OC1C=CC=CC1O" RELATED SMILES [ChEBI:] xref: Beilstein:3233703 "Beilstein Registry Number" is_a: CHEBI:33566 ! catechols relationship: has_parent_hydride CHEBI:37610 ! cyclohexa-1,3-diene [Term] id: CHEBI:18890 name: 1,2-dihydroxy-7-hydroxymethylnaphthalene is_a: CHEBI:24721 ! hydroxymethylnaphthalene relationship: has_functional_parent CHEBI:27615 ! (2-naphthyl)methanol [Term] id: CHEBI:18891 name: 1,2-dihydroxy-8-carboxynaphthalene is_a: CHEBI:23034 ! carboxynaphthalene [Term] id: CHEBI:18893 name: 1,2-dihydroxydibenzothiophene synonym: "InChI=1/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKHFOUIAKVUCEF-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2sc3ccccc3c2c1O" RELATED SMILES [ChEBI:] is_a: CHEBI:23684 ! dibenzothiophenes [Term] id: CHEBI:18896 name: 1,2-dihydroxynaphthalene-6-sulfonate is_a: CHEBI:22713 ! arenesulfonate relationship: has_functional_parent CHEBI:17435 ! naphthalene-1,2-diol [Term] id: CHEBI:18898 name: 1,2-dinitroglycerol alt_id: CHEBI:579625 def: "A dinitroglycerol that has formula C3H6N2O7." [] synonym: "1,2,3-Propanetriol, 1,2-dinitrate" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dinitroglycerin" RELATED [ChemIDplus:] synonym: "3-hydroxypropane-1,2-diyl dinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2O7" RELATED FORMULA [ChEBI:] synonym: "Glyceryl-1,2-dinitrate" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GFVHBTOOPNJKLV-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "OCC(CO[N+]([O-])=O)O[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0062 "UM-BBD compID" xref: ChemIDplus:621-65-8 "CAS Registry Number" xref: NIST Chemistry WebBook:621-65-8 "CAS Registry Number" xref: UM-BBD:621-65-8 "CAS Registry Number" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:23821 ! dinitroglycerol relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:18899 name: 1,2-dipalmitoylphosphatidylcholine is_a: CHEBI:25841 ! 2-acyl-1-palmitoyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:1890 name: 4-methoxyglucobrassicin synonym: "1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methoxy-3-indolylmethylglucosinolate" RELATED [ChEBI:] synonym: "4-Methoxyglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "4-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "C17H22N2O10S2" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=IIAGSABLXRZUSE-QDKXPBIGDD" RELATED InChIKey [ChEBI:] xref: Beilstein:8172830 "Beilstein Registry Number" xref: KEGG COMPOUND:83327-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C08423 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 ! glucobrassicin [Term] id: CHEBI:18903 name: 1,3(R),4(S),5(S),6(R)-pentachlorocyclohexene is_a: CHEBI:23139 ! chlorocyclohexene [Term] id: CHEBI:18904 name: (3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene def: "A 1,3,4,6-tetrachlorocyclohexa-1,4-diene that has formula C6H4Cl4." [] synonym: "(3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3(R),4,6(R)-Tetrachloro-1,4-cyclohexadiene" RELATED [UM-BBD:] synonym: "C6H4Cl4" RELATED FORMULA [ChEBI:] synonym: "Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKAJKOBDBFGGIU-AWFVSMACBA" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0522 "UM-BBD compID" is_a: CHEBI:513 ! 1,3,4,6-tetrachlorocyclohexa-1,4-diene [Term] id: CHEBI:18911 name: alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose is_a: CHEBI:18913 ! (1->3)-alpha-D-mannooligosaccharide is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:18913 name: (1->3)-alpha-D-mannooligosaccharide synonym: "(1->3)-alpha-D-mannooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:25174 ! mannooligosaccharide [Term] id: CHEBI:18914 name: 1,3-beta-D-galactosyl-(1,4-alpha-L-fucosyl)-N-acetyl-D-glucosaminyl group synonym: "1,3-beta-D-galactosyl-(alpha-1,4-l-fucosyl)-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34NO14" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:18915 name: 3-O-beta-D-galactosyl-N-acetyl-D-glucosaminyl group synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranosyl" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:18917 name: 1,3-dichloro-2-propanol is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:18918 name: 1,3-dichloropropene is_a: CHEBI:23162 ! chloropropene [Term] id: CHEBI:18920 name: 1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine def: "A nitro-1,3,5-triazine that has formula C3H5N5O4." [] synonym: "1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)N1CN=CN(C1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H5N5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VYWPLBFUPOGEQG-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:795549 "Beilstein Registry Number" xref: UM-BBD:c0793 "UM-BBD compID" is_a: CHEBI:38171 ! nitro-1,3,5-triazine [Term] id: CHEBI:18921 name: 1,3-dinitroglycerol is_a: CHEBI:23821 ! dinitroglycerol is_a: CHEBI:25560 ! nitroglycerol [Term] id: CHEBI:18924 name: (1->3)-beta-D-xylan is_a: CHEBI:37166 ! xylan [Term] id: CHEBI:18934 name: hexane-2,5-diyl bis(methanesulfonate) is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:18935 name: hex-3-yne-2,5-diyl bis(methanesulfonate) is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:18939 name: 1,4-beta-D-galactosyl-(1,3-alpha-L-fucosyl)-N-acetyl-D-glucosaminyl group synonym: "1,4-beta-D-galactopyranosyl-(alpha-1,3-L-fucopyranosyl)-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34NO14" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:18944 name: (1->5)-arabinan is_a: CHEBI:22590 ! arabinan [Term] id: CHEBI:18945 name: diazabicyclononane synonym: "1,5-diazabicyclononane" RELATED [ChEBI:] synonym: "C7H14N2" RELATED FORMULA [ChEBI:] synonym: "diazabicyclononanes" RELATED [ChEBI:] is_a: CHEBI:38295 ! azabicycloalkane [Term] id: CHEBI:18946 name: delta-lactone synonym: "1,5-lactone" RELATED [ChEBI:] synonym: "1,5-lactones" RELATED [ChEBI:] synonym: "delta-lactona" RELATED [ChEBI:] synonym: "delta-lactonas" RELATED [ChEBI:] synonym: "delta-lactone" EXACT [ChEBI:] synonym: "delta-lactones" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:18949 name: (1->6)-alpha-D-mannooligosaccharide is_a: CHEBI:25174 ! mannooligosaccharide [Term] id: CHEBI:1895 name: 4-methylbenzyl alcohol alt_id: CHEBI:248575 synonym: "(4-methylphenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Hydroxymethyl)toluene" RELATED [ChemIDplus:] synonym: "4-Methylbenzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "4-Tolylcarbinol" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxy-p-xylene" RELATED [KEGG COMPOUND:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KMTDMTZBNYGUNX-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "p-Methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "p-Tolyl alcohol" RELATED [ChemIDplus:] synonym: "p-Tolylcarbinol" RELATED [ChemIDplus:] xref: KEGG COMPOUND:589-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C06757 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17987 ! benzyl alcohol [Term] id: CHEBI:18953 name: D-mannitol 1,6-bis(methanesulfonate) is_a: CHEBI:38029 ! carbohydrate sulfonate relationship: has_functional_parent CHEBI:16899 ! D-mannitol relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:18954 name: L-mannitol 1,6-bis(methanesulfonate) is_a: CHEBI:38029 ! carbohydrate sulfonate relationship: has_functional_parent CHEBI:38030 ! L-mannitol relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:18961 name: 1-(3-aminopropyl)pyrrolinium synonym: "1-(3-aminopropyl)-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWGWVCORJJKREY-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "NCCC[N+]1=CCCC1" RELATED SMILES [ChEBI:] relationship: has_parent_hydride CHEBI:36781 ! 1-pyrrolinium [Term] id: CHEBI:189635 name: N,O-dimethylserotonin def: "A tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen." [] synonym: "2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methoxy-3-(2-methylamino)ethylindole" RELATED [ChemIDplus:] synonym: "5-methoxy-N-methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "5-Methoxy-N-methyltryptamine" RELATED [ChemIDplus:] synonym: "C12H16N2O" RELATED FORMULA [ChEBI:] synonym: "CNCCc1c[nH]c2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFDDCRIHMZGWBP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:160626 "Beilstein Registry Number" xref: ChemIDplus:2009-03-2 "CAS Registry Number" is_a: CHEBI:27162 ! tryptamines relationship: has_functional_parent CHEBI:28790 ! serotonin [Term] id: CHEBI:189669 name: 2,5-dimethoxy-4-bromophenethylamine def: "A 2-arylethylamine compound where the aryl moiety is 4-bromo-2,5-dimethoxyphenyl." [] synonym: "2-(4-bromo-2,5-dimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine" RELATED [ChemIDplus:] synonym: "4-Bromo-2,5-dimethoxyphenethylamine" RELATED [ChemIDplus:] synonym: "4-Bromo-2,5-dimethoxyphenylethylamine" RELATED [ChemIDplus:] synonym: "C10H14BrNO2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCN)c(OC)cc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YMHOBZXQZVXHBM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:4863873 "Beilstein Registry Number" xref: ChemIDplus:66142-81-2 "CAS Registry Number" is_a: CHEBI:55436 ! 2-arylethylamine [Term] id: CHEBI:18979 name: 1-alkyl-2-acetyl-3-acyl-sn-glycerol is_a: CHEBI:36727 ! 1-alkyl-2,3-diacylglycerol [Term] id: CHEBI:18988 name: 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholines is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:18989 name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholines is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:19000 name: 1-alkenyl-2-acylglycerol is_a: CHEBI:35741 ! glycerolipid [Term] id: CHEBI:19009 name: 1-alkyl-2-acylglycerol is_a: CHEBI:35741 ! glycerolipid [Term] id: CHEBI:19016 name: 1-alkyl-sn-glycero-3-phosphocholines is_a: CHEBI:36313 ! glycerophosphocholine [Term] id: CHEBI:19023 name: 1-amino-2-ethylcyclopropanecarboxylic acid def: "An amino monocarboxylic acid that has formula C6H11NO2." [] synonym: "1-amino-2-ethylcyclopropane-1-carboxylic acids" RELATED [ChEBI:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "CCC1CC1(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLHIWMRQDUCBDO-FZOZFQFYCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:52448 ! amino monocarboxylic acid relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:19024 name: 4-amino-3-hydroxynaphthalene-1-sulfonic acid def: "An aminonaphthalene that has formula C10H9NO4S." [] synonym: "1-amino-2-naphthol-4-sulfonic acid" RELATED [ChemIDplus:] synonym: "1-amino-4-sulfo-2-naphthol" RELATED [ChemIDplus:] synonym: "4-amino-3-hydroxynaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-3-hydroxynaphthalene-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "C10H9NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RXCMFQDTWCCLBL-NDKGDYFDCA" RELATED InChIKey [ChEBI:] synonym: "Nc1c(O)cc(c2ccccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2697469 "Beilstein Registry Number" xref: ChemIDplus:116-63-2 "CAS Registry Number" xref: Gmelin:241697 "Gmelin Registry Number" xref: NIST Chemistry WebBook:116-63-2 "CAS Registry Number" is_a: CHEBI:36336 ! naphthalenesulfonic acid is_a: CHEBI:38034 ! aminonaphthalene relationship: has_functional_parent CHEBI:10432 ! 2-naphthol relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:19029 name: 1-aminopropan-2-yl phosphate def: "A phosphoethanolamine that has formula C3H10NO4P." [] synonym: "1-aminopropan-2-ol O-phosphate" RELATED [ChEBI:] synonym: "1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:] synonym: "CC(CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBOLZUJJGUZUDC-JYEHRPOACU" RELATED InChIKey [ChEBI:] is_a: CHEBI:36711 ! phosphoethanolamine relationship: has_functional_parent CHEBI:19030 ! 1-aminopropan-2-ol [Term] id: CHEBI:19030 name: 1-aminopropan-2-ol is_a: CHEBI:22478 ! amino alcohol [Term] id: CHEBI:19032 name: 1-bromo-2-chloroethane alt_id: CHEBI:362928 def: "A bromoalkane that has formula C2H4BrCl." [] synonym: "1,2-bromochloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-chlorobromoethane" RELATED [ChemIDplus:] synonym: "1-bromo-2-chloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bromo-1-chloroethane" RELATED [ChemIDplus:] synonym: "2-bromoethyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "2-chloroethyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "beta-chloroethyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "C2H4BrCl" RELATED FORMULA [ChEBI:] synonym: "ClCCBr" RELATED SMILES [ChEBI:] synonym: "ethylene chlorobromide" RELATED [ChemIDplus:] synonym: "InChI=1/C2H4BrCl/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYHHJPAARCAIE-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:605265 "Beilstein Registry Number" xref: ChemIDplus:107-04-0 "CAS Registry Number" xref: Gmelin:984479 "Gmelin Registry Number" xref: NIST Chemistry WebBook:107-04-0 "CAS Registry Number" is_a: CHEBI:22929 ! bromoalkane is_a: CHEBI:23128 ! chloroalkane relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:190358 name: azobenzene def: "A molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds." [] synonym: "(E)-1,2-diphenyldiazene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Diphenyldiazene" RELATED [ChemIDplus:] synonym: "Azobenzide" RELATED [ChemIDplus:] synonym: "Azobenzol" RELATED [ChemIDplus:] synonym: "Azobisbenzene" RELATED [ChemIDplus:] synonym: "Azodibenzene" RELATED [ChemIDplus:] synonym: "Azodibenzeneazofume" RELATED [ChemIDplus:] synonym: "Azofume" RELATED [ChemIDplus:] synonym: "Benzeneazobenzene" RELATED [ChemIDplus:] synonym: "Benzofume" RELATED [ChemIDplus:] synonym: "C12H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)N=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Diazobenzene" RELATED [ChemIDplus:] synonym: "Diphenyldiazene" RELATED [ChemIDplus:] synonym: "diphenyldiazene" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenyldiimide" RELATED [ChemIDplus:] synonym: "InChI=1/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLAVOWQYNRWNQ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "trans-Azobenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:742609 "Beilstein Registry Number" xref: ChemIDplus:103-33-3 "CAS Registry Number" xref: Gmelin:4376 "Gmelin Registry Number" xref: NIST Chemistry WebBook:103-33-3 "CAS Registry Number" is_a: CHEBI:22682 ! azobenzenes [Term] id: CHEBI:19036 name: chondroitin 4'-sulfate 1-(6'-L-aspartate) is_a: CHEBI:18250 ! chondroitin 4'-sulfate [Term] id: CHEBI:19040 name: 1-dodecanol is_a: CHEBI:23866 ! dodecanol [Term] id: CHEBI:19044 name: 1-haloalkanes is_a: CHEBI:24469 ! haloalkane [Term] id: CHEBI:1905 name: 4-methylumbelliferone sulfate is_a: CHEBI:37839 ! heterocyclyl sulfate relationship: has_functional_parent CHEBI:27510 ! umbelliferone [Term] id: CHEBI:19051 name: 1-hydroxy-4-oxahomoadamantan-5-one def: "An epsilon-lactone that has formula C10H14O3." [] synonym: "1-hydroxy-4-oxatricyclo[4.3.1.1(3,8)]undecan-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O3" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYOCRSOAYQUGEF-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "OC12CC3CC(C1)OC(=O)C(C3)C2" RELATED SMILES [ChEBI:] xref: Beilstein:11287210 "Beilstein Registry Number" xref: UM-BBD:c0606 "UM-BBD compID" is_a: CHEBI:50239 ! epsilon-lactone relationship: has_functional_parent CHEBI:20462 ! 4-oxahomoadamantan-5-one [Term] id: CHEBI:19052 name: 1-hydroxyalkyl-sn-glycerols is_a: CHEBI:36594 ! 1-alkylglycerol [Term] id: CHEBI:19062 name: 1-methylguanosine def: "A methylguanosine that has formula C11H15N5O5." [] synonym: "1-methylguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:] synonym: "Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UTAIYTHAJQNQDW-ZTKQDUEXDE" RELATED InChIKey [ChEBI:] synonym: "N1-Methylguanosine" RELATED [ChemIDplus:] xref: ChemIDplus:2140-65-0 "CAS Registry Number" is_a: CHEBI:25307 ! methylguanosine [Term] id: CHEBI:19065 name: 1-methylinosine is_a: CHEBI:24844 ! inosines [Term] id: CHEBI:19068 name: 1-methylpseudouridine is_a: CHEBI:25339 ! methylpseudouridine [Term] id: CHEBI:19070 name: 1-mononitroglycerol is_a: CHEBI:25403 ! mononitroglycerol [Term] id: CHEBI:19074 name: 1-nitro-1,2-dihydro-1,3,5-triazine def: "A nitro-1,3,5-triazine that has formula C3H4N4O2." [] synonym: "1-nitro-1,2-dihydro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)N1CN=CN=C1" RELATED SMILES [ChEBI:] synonym: "C3H4N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BBKITNQUCNTOHU-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:8137433 "Beilstein Registry Number" xref: UM-BBD:c0794 "UM-BBD compID" is_a: CHEBI:38171 ! nitro-1,3,5-triazine [Term] id: CHEBI:19075 name: 1-nitro-1,3,5-triazinane-2,4-diol def: "A N-nitro compound that has formula C3H8N4O4." [] synonym: "1-nitro-1,3,5-triazinane-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JMWWDTMNMNLJEV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "OC1NCN(C(O)N1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: UM-BBD:c0795 "UM-BBD compID" is_a: CHEBI:38779 ! 1,3,5-triazinanes is_a: CHEBI:38780 ! N-nitro compound [Term] id: CHEBI:19082 name: 1-phenanthryl beta-D-glucoside def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O6." [] synonym: "1-Phenanthryl-beta-D-glucopyranoside" RELATED [UM-BBD:] synonym: "C20H20O6" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYTFSXYZAYHCOC-OUUBHVDSBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "phenanthren-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25963 ! phenanthryl beta-D-glucopyranoside relationship: has_functional_parent CHEBI:27528 ! 1-phenanthrol [Term] id: CHEBI:19083 name: 1-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "1-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSLTXOSGWUKDQR-DSERVMBLCH" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0535 "UM-BBD compID" is_a: CHEBI:25964 ! phenanthryl monosulfate relationship: is_conjugate_base_of CHEBI:37456 ! 1-phenanthryl hydrogen sulfate [Term] id: CHEBI:19092 name: 1-pyrroline def: "A pyrroline that has formula C4H7N." [] synonym: "1-pyrroline" EXACT [ChEBI:] synonym: "3,4-dihydro-2H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CC=NC1" RELATED SMILES [ChEBI:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "Delta(1)-pyrroline" RELATED [ChemIDplus:] synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:103165 "Beilstein Registry Number" xref: ChemIDplus:5724-81-2 "CAS Registry Number" xref: Gmelin:485825 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5724-81-2 "CAS Registry Number" is_a: CHEBI:23763 ! pyrroline relationship: is_conjugate_base_of CHEBI:36781 ! 1-pyrrolinium [Term] id: CHEBI:190941 name: N-methyl-1,2,3,4-tetrahydroquinoline def: "A tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent." [] synonym: "1,2,3,4-Tetrahydro-1-methylquinoline" RELATED [ChemIDplus:] synonym: "1-methyl-1,2,3,4-tetrahydroquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N" RELATED FORMULA [ChEBI:] synonym: "CN1CCCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YVBSECQAHGIWNF-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:123890 "Beilstein Registry Number" xref: ChemIDplus:491-34-9 "CAS Registry Number" xref: Gmelin:27436 "Gmelin Registry Number" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:19098 name: 1-pyrrolinecarboxylic acid synonym: "1-pyrrolinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:23763 ! pyrroline is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:1911 name: 4-nitroanisole alt_id: CHEBI:190318 def: "A nitroanisole that has formula C7H7NO3." [] synonym: "1-methoxy-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "4-Nitroanisole" EXACT [KEGG COMPOUND:] synonym: "4-Nitrophenyl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BNUHAJGCKIQFGE-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "p-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "p-Nitroanisole" RELATED [KEGG COMPOUND:] xref: Beilstein:1865361 "Beilstein Registry Number" xref: ChemIDplus:100-17-4 "CAS Registry Number" xref: KEGG COMPOUND:C07555 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-17-4 "CAS Registry Number" is_a: CHEBI:48721 ! nitroanisole [Term] id: CHEBI:19111 name: 10-formyltetrahydrofolyl glutamate is_a: CHEBI:26908 ! tetrahydrofolyl glutamate [Term] id: CHEBI:19129 name: 11alpha-hydroxy steroid synonym: "11alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36841 ! 11-hydroxy steroid [Term] id: CHEBI:19135 name: (13S)-12,13-epoxyoctadeca-9,11-dienoic acid synonym: "11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=C1O[C@@]1([H])CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/t16-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVKKBAQVWQQHP-RAUYUUNWDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:23931 ! epoxy monocarboxylic acid relationship: has_functional_parent CHEBI:36025 ! octadeca-9,11-dienoic acid [Term] id: CHEBI:19138 name: 12-HETE def: "A hydroxy monocarboxylic acid that has formula C20H32O3." [] synonym: "12-hydroxy-5,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "12-hydroxy-5,8,10,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNHVWPKMFKADKW-QWOVJGMICY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36039 ! icosa-5,8,10,14-tetraenoic acid [Term] id: CHEBI:19143 name: 12-oxo-cis-dodec-9-enoic acid synonym: "(9Z)-12-oxododec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-oxo-9Z-dodecenoic acid" RELATED [ChEBI:] synonym: "[H]C(=O)C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHXTOVLSZRTHJ-FUQJDYNPDN" RELATED InChIKey [ChEBI:] xref: Beilstein:2964596 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060167 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:38377 ! cis-dodec-9-enoic acid [Term] id: CHEBI:19144 name: 12-oxo-trans-dodec-10-enoic acid def: "An oxo monocarboxylic acid that has formula C12H20O3." [] synonym: "(10E)-12-oxododec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-oxo-10E-dodecenoic acid" RELATED [LIPID MAPS:] synonym: "[H]C(=O)\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "Delta(10)-ODA" RELATED [ChemIDplus:] synonym: "InChI=1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=INMKWUNQKOWGEZ-NHIVUDJMDS" RELATED InChIKey [ChEBI:] synonym: "traumatin" RELATED [ChemIDplus:] xref: Beilstein:1707657 "Beilstein Registry Number" xref: ChemIDplus:65410-38-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01060093 "LIPID MAPS instance" is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_functional_parent CHEBI:38378 ! trans-dodec-10-enoic acid relationship: has_role CHEBI:26158 ! phytohormone [Term] id: CHEBI:19168 name: 17-oxo steroid synonym: "17-keto steroids" RELATED [ChEBI:] synonym: "17-ketosteroids" RELATED [ChEBI:] synonym: "17-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:19203 name: 1H-pyrrole alt_id: CHEBI:116269 def: "That one of the three tautomers of pyrrole that has the double bonds at positions 2 and 4." [] synonym: "1-aza-2,4-cyclopentadiene" RELATED [ChemIDplus:] synonym: "1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc[nH]c1" RELATED SMILES [ChEBI:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "divinyleneimine" RELATED [ChemIDplus:] synonym: "divinylenimine" RELATED [NIST Chemistry WebBook:] synonym: "imidole" RELATED [ChemIDplus:] synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KAESVJOAVNADME-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "monopyrrole" RELATED [ChemIDplus:] synonym: "Pyrrol" RELATED [NIST Chemistry WebBook:] synonym: "pyrrole" RELATED [ChemIDplus:] xref: Beilstein:1159 "Beilstein Registry Number" xref: ChemIDplus:109-97-7 "CAS Registry Number" xref: Gmelin:1705 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-97-7 "CAS Registry Number" is_a: CHEBI:35556 ! pyrrole relationship: is_tautomer_of CHEBI:35557 ! 3H-pyrrole relationship: is_tautomer_of CHEBI:35558 ! 2H-pyrrole [Term] id: CHEBI:19208 name: 1R-(1alpha,2alpha(Z))-tuberonic acid is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_role CHEBI:24937 ! jasmonates [Term] id: CHEBI:1921 name: 4-oxocyclohexanecarboxylic acid synonym: "4-Ketocyclohexanecarboxylic acid" RELATED [ChemIDplus:] synonym: "4-Oxocyclohexanecarboxylate" RELATED [KEGG COMPOUND:] synonym: "4-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OWLXUYGCLDGHJJ-BGGKNDAXCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:] xref: Beilstein:1635956 "Beilstein Registry Number" xref: ChemIDplus:874-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C03767 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17854 ! cyclohexanone relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid [Term] id: CHEBI:19217 name: 2',3'-cyclic purine nucleotide synonym: "2',3'-cyclic purine nucleotides" RELATED [ChEBI:] is_a: CHEBI:18271 ! 2',3'-cyclic nucleotide is_a: CHEBI:36982 ! cyclic purine nucleotide [Term] id: CHEBI:19218 name: 2',3'-cyclic pyrimidine nucleotide synonym: "2',3'-cyclic pyrimidine nucleotides" RELATED [ChEBI:] is_a: CHEBI:18271 ! 2',3'-cyclic nucleotide is_a: CHEBI:36983 ! cyclic pyrimidine nucleotide [Term] id: CHEBI:19225 name: 2'-(S-L-cysteinyl)-L-histidine is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:19226 name: 2'-O-methyl-5-methyluridine is_a: CHEBI:25347 ! methyluridine [Term] id: CHEBI:19227 name: 2'-O-methyluridine is_a: CHEBI:25347 ! methyluridine [Term] id: CHEBI:19228 name: 2'-O-methylcytidine alt_id: CHEBI:398509 def: "A methylcytidine that has formula C10H15N3O5." [] synonym: "2'-O-methylcytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N3O5" RELATED FORMULA [ChemIDplus:] synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RFCQJGFZUQFYRF-AHACEJTADB" RELATED InChIKey [ChEBI:] synonym: "O(2')-Methylcytidine" RELATED [ChemIDplus:] synonym: "O(2')-methylcytidine" RELATED [ChEBI:] xref: Beilstein:619844 "Beilstein Registry Number" xref: ChemIDplus:2140-72-9 "CAS Registry Number" is_a: CHEBI:25294 ! methylcytidine [Term] id: CHEBI:19229 name: 2'-O-methylguanosine def: "A methylguanosine that has formula C11H15N5O5." [] synonym: "2'-O-methylguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-9-(2-O-methyl-beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3C(=O)NC(N)=Nc23" RELATED SMILES [ChEBI:] synonym: "Gm19" RELATED [ChemIDplus:] synonym: "InChI=1/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1/f/h15H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OVYNGSFVYRPRCG-IMSSTYMHDX" RELATED InChIKey [ChEBI:] xref: Beilstein:1227554 "Beilstein Registry Number" xref: ChemIDplus:2140-71-8 "CAS Registry Number" is_a: CHEBI:25307 ! methylguanosine [Term] id: CHEBI:19231 name: 2'-O-methylpseudouridine is_a: CHEBI:25339 ! methylpseudouridine [Term] id: CHEBI:19232 name: 2'-alpha-mannosyl-L-tryptophan is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:19237 name: 2'-deoxyadenosine 5'-phosphate synonym: "2'-deoxyadenosine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:19239 ! 2'-deoxyadenosine phosphate [Term] id: CHEBI:19239 name: 2'-deoxyadenosine phosphate synonym: "2'-deoxyadenosine phosphates" RELATED [ChEBI:] is_a: CHEBI:23612 ! deoxyadenosine phosphate [Term] id: CHEBI:19252 name: 2'-deoxyribonucleoside 3'-monophosphate synonym: "2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:19257 ! 2'-deoxyribonucleoside monophosphate is_a: CHEBI:37014 ! 2'-deoxyribonucleoside 3'-phosphate [Term] id: CHEBI:19254 name: purine 2'-deoxyribonucleoside synonym: "purine 2'-deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:18274 ! 2'-deoxyribonucleoside is_a: CHEBI:26394 ! purine nucleoside [Term] id: CHEBI:19255 name: pyrimidine 2'-deoxyribonucleoside synonym: "pyrimidine 2'-deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:18274 ! 2'-deoxyribonucleoside is_a: CHEBI:26440 ! pyrimidine nucleoside [Term] id: CHEBI:19257 name: 2'-deoxyribonucleoside monophosphate synonym: "2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:17188 ! nucleoside monophosphate [Term] id: CHEBI:19260 name: 2'-deoxyribonucleotide synonym: "2'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:36976 ! nucleotide is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:19274 name: 2'-deoxymugineic acid def: "A tricarboxylic acid that has formula C12H20N2O7." [] synonym: "(2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUZKLRTTYZOCSD-ZMELEOKDDU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5301911 "Beilstein Registry Number" xref: Beilstein:5301912 "Beilstein Registry Number" xref: ChemIDplus:74235-24-8 "CAS Registry Number" is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_functional_parent CHEBI:25426 ! mugineic acid relationship: is_conjugate_acid_of CHEBI:58487 ! 2'-deoxymugineate [Term] id: CHEBI:19279 name: 2,2',6,6'-tetranitro-4,4'-azoxytoluene is_a: CHEBI:22683 ! azoxytoluene [Term] id: CHEBI:19280 name: 2,2'-biphenyldimethanol def: "A biphenyl that has formula C14H14O2." [] synonym: "2,2'-biphenyldimethanol" EXACT [UM-BBD:] synonym: "2,2'-bis(hydroxymethyl)biphenyl" RELATED [UM-BBD:] synonym: "[1,1'-biphenyl]-2,2'-diyldimethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMJANTUJQGSEX-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "OCc1ccccc1-c1ccccc1CO" RELATED SMILES [ChEBI:] xref: Beilstein:1963867 "Beilstein Registry Number" xref: ChEBI:c0513 "UM-BBD compID" xref: Gmelin:1129316 "Gmelin Registry Number" is_a: CHEBI:22888 ! biphenyls [Term] id: CHEBI:19281 name: 2,2'-bithiophenes is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:19283 name: diphenate(1-) def: "A dicarboxylic acid monoanion that has formula C14H9O4." [] synonym: "2'-carboxy-[1,1'-biphenyl]-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-carboxybiphenyl-2-carboxylate" RELATED [IUPAC:] synonym: "C14H9O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-1/fC14H9O4/h15H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWZCCUDJHOGOSO-IGTIKMDCCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccccc1-c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4192619 "Beilstein Registry Number" xref: Gmelin:2177678 "Gmelin Registry Number" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:23836 ! diphenate(2-) relationship: is_conjugate_base_of CHEBI:23837 ! diphenic acid [Term] id: CHEBI:19287 name: 2,2-bis(4-hydroxyphenyl)propanoic acid def: "A bisphenol that has formula C15H14O4." [] synonym: "2,2-bis(4-Hydroxyphenyl)-propanoic acid" RELATED [UM-BBD:] synonym: "2,2-bis(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=YWXSOBSAHZIXED-GPQMBLKYCY" RELATED InChIKey [ChEBI:] xref: Beilstein:2698705 "Beilstein Registry Number" xref: ChEBI:c0789 "UM-BBD compID" is_a: CHEBI:22901 ! bisphenol relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:19289 name: N(2),N(2)-dimethylguanosine def: "A methylguanosine that has formula C12H17N5O5." [] synonym: "2,2-dimethylguanosine" RELATED [ChEBI:] synonym: "2-(dimethylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "C12H17N5O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)C1=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSPURTUNRHNVGF-WLFRELNSDJ" RELATED InChIKey [ChEBI:] synonym: "N(2),N(2)-Dimethylguanosine" EXACT [ChemIDplus:] synonym: "N,N-dimethylguanosine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:47545 "Beilstein Registry Number" xref: ChemIDplus:2140-67-2 "CAS Registry Number" is_a: CHEBI:25307 ! methylguanosine [Term] id: CHEBI:19290 name: 2,22,25-trideoxyecdysone synonym: "3beta,14-dihydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,14alpha-Dihydroxy-5beta-cholest-7-en-6-one" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FADCOUQPHXGWQS-ZCDXYYCTBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:39219-57-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:19296 name: 2,3,5-trichlorodienelactone is_a: CHEBI:23140 ! chlorodienelactone [Term] id: CHEBI:19297 name: 2,3,5-trichloromaleylacetic acid def: "An oxo dicarboxylic acid that has formula C6H3Cl3O5." [] synonym: "(2Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADCWUQBAGPEBME-JKXPHXCCDX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(Cl)C(=O)C(\\Cl)=C(\\Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0738 "UM-BBD compID" is_a: CHEBI:36145 ! oxo dicarboxylic acid is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:36192 ! hex-2-enedioic acid [Term] id: CHEBI:19298 name: 2,3,5-trichloro-cis,cis-muconate(2-) def: "A chlorocarboxylic acid anion that has formula C6HCl3O4." [] synonym: "(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5-trichloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "[O-]C(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6HCl3O4" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2-/fC6HCl3O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-CXLMIBEEDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12833 "KEGG COMPOUND" xref: UM-BBD:c0487 "UM-BBD compID" is_a: CHEBI:38411 ! chlorocarboxylic acid anion relationship: has_functional_parent CHEBI:32379 ! cis,cis-muconate relationship: is_conjugate_base_of CHEBI:38427 ! 2,3,5-trichloro-cis,cis-muconate(1-) [Term] id: CHEBI:19304 name: 2,3-bis(4-hydroxyphenyl)-1,2-propanediol is_a: CHEBI:26284 ! propane-1,2-diols [Term] id: CHEBI:19308 name: 2,3-didehydroacyl-CoA is_a: CHEBI:51006 ! dehydroacyl-CoA [Term] id: CHEBI:19310 name: 2,3-dibromo-1-propanol is_a: CHEBI:26279 ! propan-1-ols [Term] id: CHEBI:19315 name: 2,3-dihydroxy-2-methylpropanoate def: "A hydroxy monocarboxylic acid anion that has formula C4H7O4." [] synonym: "2,3-Dihydroxy-2-methyl propionate" RELATED [UM-BBD:] synonym: "2,3-dihydroxy-2-methylpropionate" RELATED [ChEBI:] synonym: "alpha,beta-dihydroxyisobutyrate" RELATED [ChEBI:] synonym: "C4H7O4" RELATED FORMULA [UM-BBD:] synonym: "CC(O)(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1/fC4H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGADNPLBVRLJGD-VLJSHKMECC" RELATED InChIKey [ChEBI:] xref: ChEBI:c0521 "UM-BBD compID" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:36532 ! 2,3-dihydroxy-2-methylpropanoic acid [Term] id: CHEBI:19324 name: 2,3-bisphosphoglycerate def: "A glycerate that has formula C3H3O10P2." [] synonym: "2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diphosphoglycerate" RELATED [ChEBI:] synonym: "[O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H3O10P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/fC3H3O10P2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=XOHUEYCVLUUEJJ-UAXDGERLCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:24347 ! glycerates relationship: is_conjugate_base_of CHEBI:28907 ! 1,3-bisphosphoglyceric acid [Term] id: CHEBI:19327 name: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate def: "A 6-oxo monocarboxylic acid anion that has formula C12H9O6." [] synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)hexa-2,4-dienoate" RELATED [UM-BBD:] synonym: "C12H9O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+/fC12H9O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CULGWEQEASHZHP-ZAGMROKGDH" RELATED InChIKey [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)Oc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0428 "UM-BBD compID" xref: KEGG COMPOUND:C07734 "KEGG COMPOUND" is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:36550 ! sorbate relationship: is_conjugate_base_of CHEBI:28990 ! 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid [Term] id: CHEBI:19328 name: 2,4',6,6'-tetranitro-4,2'-azoxytoluene is_a: CHEBI:22683 ! azoxytoluene [Term] id: CHEBI:19331 name: (2,4,5-trichlorophenoxy)acetate def: "A chlorophenoxyacetate ion that has formula C8H4Cl3O3." [] synonym: "(2,4,5-trichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-trichlorophenoxyacetate" RELATED [ChEBI:] synonym: "[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "C8H4Cl3O3" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1/fC8H4Cl3O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMYMJHWAQXWPDB-GDRALVJVCV" RELATED InChIKey [ChEBI:] xref: Gmelin:434053 "Gmelin Registry Number" xref: UM-BBD:c0361 "UM-BBD compID" is_a: CHEBI:23151 ! chlorophenoxyacetate ion relationship: is_conjugate_base_of CHEBI:27903 ! (2,4,5-trichlorophenoxy)acetic acid [Term] id: CHEBI:19332 name: 2,4,6-triaminotoluene def: "An aminotoluene that has formula C7H11N3." [] synonym: "2-methylbenzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11N3" RELATED FORMULA [UM-BBD:] synonym: "Cc1c(N)cc(N)cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YYDRNPOEMZZTPM-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Toluene-2,4,6-triyltriamine" RELATED [ChemIDplus:] xref: ChEBI:c0482 "UM-BBD compID" xref: ChemIDplus:88-02-8 "CAS Registry Number" is_a: CHEBI:22531 ! aminotoluene [Term] id: CHEBI:19333 name: 2,4,6-trichloroanisole def: "A monomethoxybenzene that has formula C7H5Cl3O." [] synonym: "1,3,5-trichloro-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-Trichloro-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "C7H5Cl3O" RELATED FORMULA [ChemIDplus:] synonym: "COc1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WCVOGSZTONGSQY-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Methyl 2,4,6-trichlorophenyl ether" RELATED [ChemIDplus:] synonym: "Tyrene" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:87-40-1 "CAS Registry Number" xref: NIST Chemistry WebBook:87-40-1 "CAS Registry Number" is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:19336 name: 2,4,6-trihydroxytoluene def: "A trihydroxytoluene that has formula C7H8O3." [] synonym: "2,4,6-trihydroxytoluene" EXACT [UM-BBD:] synonym: "2-methyl-1,3,5-benzenetriol" RELATED [NIST Chemistry WebBook:] synonym: "2-methylbenzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylphloroglucinol" RELATED [ChemIDplus:] synonym: "C7H8O3" RELATED FORMULA [ChEBI:] synonym: "Cc1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BPHYZRNTQNPLFI-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "toluene-2,4,6-triol" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:88-03-9 "CAS Registry Number" xref: NIST Chemistry WebBook:88-03-9 "CAS Registry Number" xref: UM-BBD:c0510 "UM-BBD compID" is_a: CHEBI:27119 ! trihydroxytoluene [Term] id: CHEBI:19338 name: 2,4,6-trioxoheptanoate def: "A trioxo monocarboxylic acid anion that has formula C7H7O5." [] synonym: "C7H7O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1/fC7H7O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAKFRAZWNDUNDE-RVMWWBMUCK" RELATED InChIKey [ChEBI:] xref: ChEBI:c0157 "UM-BBD compID" is_a: CHEBI:35980 ! trioxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:32362 ! heptanoate relationship: is_conjugate_base_of CHEBI:36554 ! 2,4,6-trioxoheptanoic acid [Term] id: CHEBI:19341 name: 2,4-diamino-6-hydroxylaminotoluene is_a: CHEBI:22531 ! aminotoluene [Term] id: CHEBI:19342 name: 2,4-diamino-6-nitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:19345 name: 2,4-dichloro-3-oxoadipate is_a: CHEBI:36147 ! oxo dicarboxylate is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:17128 ! adipate(2-) [Term] id: CHEBI:19351 name: (2,4-dichlorophenoxy)acetate def: "A chlorophenoxyacetate ion that has formula C8H5Cl2O3." [] synonym: "(2,4-dichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-D" RELATED [UM-BBD:] synonym: "2,4-dichlorophenoxyacetate" RELATED [ChEBI:] synonym: "[O-]C(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "C8H5Cl2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1/fC8H5Cl2O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSKIKFHRZPJSS-UWCLGYGJCC" RELATED InChIKey [ChEBI:] xref: Beilstein:3614847 "Beilstein Registry Number" xref: Gmelin:330841 "Gmelin Registry Number" xref: UM-BBD:c0288 "UM-BBD compID" is_a: CHEBI:23151 ! chlorophenoxyacetate ion relationship: is_conjugate_base_of CHEBI:28854 ! (2,4-dichlorophenoxy)acetic acid [Term] id: CHEBI:19356 name: 2,4-dihydroxyhept-trans-2-enedioate is_a: CHEBI:24521 ! heptenedioate [Term] id: CHEBI:19357 name: 2,4-dihydroxylamino-6-nitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:19363 name: 2,5-bis(aziridin-1-yl)-1,4-benzoquinone alt_id: CHEBI:215692 def: "A benzoquinone that has formula C10H10N2O2." [] synonym: "2,5-bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,5-bis(1-aziridinyl)-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis(1-aziridynyl)benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-bis(aziridino)-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis(aziridino)benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis(ethyleneimino)-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-bis-ethyleniminobenzoquinone" RELATED [ChemIDplus:] synonym: "2,5-Bisaethyleniminobenzochinon-1,4" RELATED [ChEBI:] synonym: "2,5-bisethyleneiminebenzoquinone" RELATED [ChemIDplus:] synonym: "2,5-di(ethyleneimino)-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,5-diaziridinyl-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "C10H10N2O2" RELATED FORMULA [ChEBI:] synonym: "ethylenimine quinone" RELATED [ChemIDplus:] synonym: "InChI=1/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RCWJMKCTHJPXJV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "O=C1C=C(N2CC2)C(=O)C=C1N3CC3" RELATED SMILES [ChEBI:] synonym: "TW 13" RELATED [ChemIDplus:] xref: Beilstein:169182 "Beilstein Registry Number" xref: ChemIDplus:526-62-5 "CAS Registry Number" is_a: CHEBI:22729 ! benzoquinones is_a: CHEBI:36820 ! ring assembly relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:19364 name: 2,5,6-trihydroxy-3-methylpyridine is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:27120 ! triihydroxypyridine [Term] id: CHEBI:19371 name: dibromothymoquinone def: "A benzoquinone that has formula C10H10Br2O2." [] synonym: "2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone" RELATED [IUPAC:] synonym: "2,5-dibromo-3-isopropyl-6-methylbenzoquinone" RELATED [ChemIDplus:] synonym: "2,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione" RELATED [IUPAC:] synonym: "2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Br2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O" RELATED SMILES [ChEBI:] synonym: "DBMIB" RELATED [ChEBI:] synonym: "InChI=1/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GHHZELQYJPWSMG-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:2265154 "Beilstein Registry Number" xref: ChemIDplus:29096-93-3 "CAS Registry Number" is_a: CHEBI:22729 ! benzoquinones relationship: has_role CHEBI:23529 ! cytochrome-b6f complex inhibitor [Term] id: CHEBI:19373 name: 2,5-dichloro-4-oxohex-2-enedioate def: "An oxo dicarboxylate that has formula C6H2Cl2O5." [] synonym: "2,5-dichloro-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H2Cl2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/fC6H2Cl2O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLPVRWUZGSFJJB-GEHZWBOXCP" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0489 "UM-BBD compID" is_a: CHEBI:36147 ! oxo dicarboxylate is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:12040 ! 4-oxohex-2-enedioate relationship: is_conjugate_base_of CHEBI:31074 ! 2,5-dichloro-4-oxohex-2-enedioic acid [Term] id: CHEBI:19374 name: 2-chloro-4-carboxy(chloro)methylenebut-2-en-4-olide is_a: CHEBI:50523 ! butenolide [Term] id: CHEBI:19375 name: 2,5-dichloro-cis,cis-muconate(2-) def: "A 2,5-dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "(2E,4E)-2,5-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dichloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "[O-]C(=O)C(\\Cl)=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+/fC6H2Cl2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-ANVZDGQJDL" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0591 "UM-BBD compID" is_a: CHEBI:38425 ! 2,5-dichloromuconate(2-) relationship: has_functional_parent CHEBI:32379 ! cis,cis-muconate [Term] id: CHEBI:19389 name: 2,6-diamino-4-nitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:19390 name: 2,6-dibromohydroquinone def: "A bromohydrocarbon that has formula C6H4Br2O2." [] synonym: "2,6-dibromobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2O2" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IELUPRVYGHTVHQ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:3333-25-3 "CAS Registry Number" xref: UM-BBD:c0479 "UM-BBD compID" is_a: CHEBI:22926 ! bromohydrocarbon relationship: has_functional_parent CHEBI:17594 ! hydroquinone [Term] id: CHEBI:19391 name: 2,6-dibromophenol alt_id: CHEBI:281028 def: "A dibromophenol that has formula C6H4Br2O." [] synonym: "2,6-dibromophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSIZLKDLDKIHEV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Br)cccc1Br" RELATED SMILES [ChEBI:] xref: Beilstein:2043614 "Beilstein Registry Number" xref: ChEBI:c0533 "UM-BBD compID" xref: ChemIDplus:608-33-3 "CAS Registry Number" xref: Gmelin:1006446 "Gmelin Registry Number" xref: NIST Chemistry WebBook:608-33-3 "CAS Registry Number" is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:33625 ! dibromophenol relationship: has_functional_parent CHEBI:37151 ! 1,3-dibromobenzene [Term] id: CHEBI:19408 name: 2-N-(2-hydroxyacyl)sphingosine is_a: CHEBI:17761 ! ceramide is_a: CHEBI:52639 ! N-acylsphingosine relationship: has_functional_parent CHEBI:16393 ! sphingosine [Term] id: CHEBI:1941 name: 4-(trimethylammonio)butanoic acid def: "A quaternary ammonium ion that has formula C7H16NO2." [] synonym: "3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Trimethylammoniobutanoate" RELATED [KEGG COMPOUND:] synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1/fC7H16NO2/h9H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHPNVNIEXXLNTR-ZZFWZJEACY" RELATED InChIKey [ChEBI:] xref: Beilstein:1765273 "Beilstein Registry Number" xref: KEGG COMPOUND:C01181 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion relationship: has_functional_parent CHEBI:16865 ! gamma-aminobutyric acid relationship: is_conjugate_acid_of CHEBI:16244 ! 4-(trimethylammonio)butanoate [Term] id: CHEBI:19418 name: 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) synonym: "2-(acetamidomethylene)-3-(hydroxymethyl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [ChEBI:] synonym: "CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-2/fC8H9NO6/h9H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHXUWJPOOLFBAP-PTDJGPFXCT" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:16216 ! 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid [Term] id: CHEBI:19422 name: 2-L-bromohistidine is_a: CHEBI:22930 ! bromoamino acid is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:19427 name: 2-O-(indol-3-ylacetyl)-myo-inositol galactoside is_a: CHEBI:24163 ! galactoside is_a: CHEBI:24821 ! indolyl carbohydrate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:19432 name: 2-acetamidofluorenes is_a: CHEBI:24059 ! fluorenes [Term] id: CHEBI:19435 name: 2-acetylthiamine diphosphate is_a: CHEBI:26945 ! thiamine phosphate [Term] id: CHEBI:19448 name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid def: "A muconic semialdehyde that has formula C7H7NO5." [] synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-QIQUEDJNCE" RELATED InChIKey [ChEBI:] xref: Beilstein:1950054 "Beilstein Registry Number" is_a: CHEBI:36145 ! oxo dicarboxylic acid is_a: CHEBI:36164 ! amino dicarboxylic acid is_a: CHEBI:38436 ! muconic semialdehyde relationship: has_functional_parent CHEBI:22958 ! butenedioic acid relationship: is_conjugate_acid_of CHEBI:29044 ! 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate [Term] id: CHEBI:19450 name: 2-amino-5-oxohexanoic acid def: "A 5-oxo monocarboxylic acid that has formula C6H11NO3." [] synonym: "2-amino-5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSIJECNNZVKMJG-BGGKNDAXCT" RELATED InChIKey [ChEBI:] xref: ChEBI:C05825 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35952 ! 5-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:1010 ! 2-amino-5-oxohexanoate [Term] id: CHEBI:19452 name: 2-amino-4,6-dinitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:19457 name: 2-amino-4-nitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:19463 name: 2-amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:19470 name: 2-aminoethylphosphonate is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester [Term] id: CHEBI:19471 name: 2-aminohexano-6-lactam def: "A caprolactam that has formula C6H12N2O." [] synonym: "3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminohexahydro-2H-azepin-2-one" RELATED [ChemIDplus:] synonym: "alpha-amino-epsilon-caprolactam" RELATED [UniProt:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-FZOZFQFYCK" RELATED InChIKey [ChEBI:] synonym: "NC1CCCCNC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:80945 "Beilstein Registry Number" xref: ChemIDplus:671-42-1 "CAS Registry Number" is_a: CHEBI:23000 ! caprolactam relationship: has_functional_parent CHEBI:28579 ! epsilon-caprolactam [Term] id: CHEBI:19475 name: 2-aminopentanoic acid is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:19480 name: 2-bromomaleylacetate def: "A bromocarboxylic acid anion that has formula C6H3BrO5." [] synonym: "(2E)-2-bromo-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bromo-4-oxo-2E-hexenedioate" RELATED [UM-BBD:] synonym: "2-bromomaleylacetate" EXACT [UM-BBD:] synonym: "[O-]C(=O)CC(=O)\\C=C(\\Br)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3BrO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+/fC6H3BrO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUEHDPHFFMWTBP-YWXLADLKDY" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0507 "UM-BBD compID" is_a: CHEBI:36147 ! oxo dicarboxylate is_a: CHEBI:37159 ! bromocarboxylic acid anion relationship: has_functional_parent CHEBI:16468 ! maleylacetate relationship: has_functional_parent CHEBI:25781 ! hex-2-enedioate [Term] id: CHEBI:1949 name: 4alpha-methylzymosterol def: "A 3beta-sterol that has formula C28H46O." [] synonym: "(3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol" RELATED [ChEBI:] synonym: "4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methylzymosterol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOUJWBXBKVVHCJ-YIJYGBTNBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2479857 "Beilstein Registry Number" xref: KEGG COMPOUND:C05103 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_functional_parent CHEBI:18252 ! zymosterol [Term] id: CHEBI:19492 name: 2-hydroxychromene-2,8-dicarboxylate is_a: CHEBI:28965 ! dicarboxylate is_a: CHEBI:39436 ! chromenol [Term] id: CHEBI:19500 name: 2-chloro-3-oxoadipate is_a: CHEBI:36147 ! oxo dicarboxylate is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:17128 ! adipate(2-) [Term] id: CHEBI:19502 name: 2-chloro-N-isopropylacetamide is_a: CHEBI:22160 ! acetamides is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:19503 name: 2-chloro-N-isopropylacetanilide is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:19504 name: 2-chloro-cis,cis-muconate(2-) def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." [] synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "[O-]C(=O)\\C=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+/fC6H3ClO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OZNNVVBQWHRHHH-KNMOKXMWDF" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0145 "UM-BBD compID" is_a: CHEBI:38411 ! chlorocarboxylic acid anion relationship: has_functional_parent CHEBI:32379 ! cis,cis-muconate relationship: is_conjugate_base_of CHEBI:27895 ! 2-chloro-cis,cis-muconic acid [Term] id: CHEBI:19508 name: 2-chloroethyl methanesulfonate is_a: CHEBI:25223 ! methanesulfonate ester is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:19510 name: 2-cis,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 ! geranylfarnesyl diphosphate [Term] id: CHEBI:19511 name: 2-cis,6-cis-farnesyl diphosphate def: "A farnesyl diphosphate that has formula C15H28O7P2." [] synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-/f/h16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-PDXCDPRJDA" RELATED InChIKey [ChEBI:] xref: Beilstein:11203892 "Beilstein Registry Number" is_a: CHEBI:50277 ! farnesyl diphosphate [Term] id: CHEBI:19512 name: 2-cis,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 ! geranylfarnesyl diphosphate [Term] id: CHEBI:19513 name: 2-cis,6-trans,10-trans-geranylneryl diphosphate is_a: CHEBI:24234 ! geranylneryl diphosphate [Term] id: CHEBI:19515 name: 2-cis,6-trans-farnesyl diphosphate def: "A farnesyl diphosphate that has formula C15H28O7P2." [] synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-/f/h16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-BVGRAYNTDY" RELATED InChIKey [ChEBI:] xref: Beilstein:7861509 "Beilstein Registry Number" is_a: CHEBI:50277 ! farnesyl diphosphate [Term] id: CHEBI:195280 name: artemether def: "A sesquiterpenoid compound which is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria." [] synonym: "(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine" EXACT IUPAC_NAME [IUPAC:] synonym: "10-methoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane" RELATED [ChEMBL:] synonym: "[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3" RELATED SMILES [ChEBI:] synonym: "artemetero" RELATED INN [ChemIDplus:] synonym: "artemether" RELATED INN [KEGG DRUG:] synonym: "artemetherum" RELATED INN [ChemIDplus:] synonym: "artemisininelactol methyl ether" RELATED [ChemIDplus:] synonym: "beta-artemether" RELATED [ChemIDplus:] synonym: "beta-dihydroartemisinin methyl ether" RELATED [ChemIDplus:] synonym: "C16H26O5" RELATED FORMULA [ChEBI:] synonym: "dihydroartemisinin methyl ether" RELATED [ChemIDplus:] synonym: "InChI=1/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXYIRMFQILZOAM-HVNFFKDJBA" RELATED InChIKey [ChEBI:] synonym: "methyl-dihydroartemisinine" RELATED [ChemIDplus:] xref: Beilstein:6569878 "Beilstein Registry Number" xref: ChEMBL:11141088 "PubMed citation" xref: ChEMBL:12781185 "PubMed citation" xref: ChEMBL:16033274 "PubMed citation" xref: ChEMBL:17242150 "PubMed citation" xref: ChEMBL:17404003 "PubMed citation" xref: ChEMBL:18243702 "PubMed citation" xref: ChEMBL:3279208 "PubMed citation" xref: ChemIDplus:71963-77-4 "CAS Registry Number" xref: KEGG DRUG:71963-77-4 "CAS Registry Number" xref: KEGG DRUG:D02483 "KEGG DRUG" is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:1953 name: 5'-acylphosphoinosine synonym: "5'-acylphosphoinosines" RELATED [ChEBI:] is_a: CHEBI:24843 ! inosine phosphate [Term] id: CHEBI:1954 name: 5'-acylphosphouridine synonym: "5'-acylphosphouridines" RELATED [ChEBI:] is_a: CHEBI:27232 ! uridine 5'-phosphate [Term] id: CHEBI:19543 name: 2-dehydro-L-idonic acid def: "A ketoaldonic acid that has formula C6H10O7." [] synonym: "2-Keto-L-gulonic acid" RELATED [ChemIDplus:] synonym: "2-Oxo-l-gulonic acid" RELATED [ChemIDplus:] synonym: "3-keto-L-Gulonic acid" RELATED [ChemIDplus:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-QKEKEBSPDE" RELATED InChIKey [ChEBI:] synonym: "L-sorbosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylo-2-Hexulosonic acid" RELATED [ChemIDplus:] synonym: "L-xylo-hex-2-ulosonic acid" RELATED [IUPAC:] synonym: "L-Xylohexulosonic acid" RELATED [ChemIDplus:] xref: Beilstein:1726798 "Beilstein Registry Number" xref: ChemIDplus:526-98-7 "CAS Registry Number" xref: KEGG COMPOUND:526-98-7 "CAS Registry Number" is_a: CHEBI:24963 ! ketoaldonic acid relationship: has_functional_parent CHEBI:16154 ! L-gulonic acid relationship: has_functional_parent CHEBI:21336 ! L-idonic acid relationship: is_conjugate_acid_of CHEBI:36602 ! 2-dehydro-L-idonate [Term] id: CHEBI:19544 name: 2-dehydroecdysone def: "A 2-oxo steroid that has formula C27H42O6." [] synonym: "(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H42O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22,28,30,32-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFZGVPBGGOOZPB-SVINYHLRBV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:113846-79-0 "CAS Registry Number" is_a: CHEBI:36888 ! 2-oxo steroid relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:19549 name: 2-deoxy-20-hydroxyecdysone 22-phosphate def: "An ecdysone phosphate that has formula C27H45O9P." [] synonym: "(22R)-3beta,14,20,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-20-hydroxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "2-Dhe-22-P" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)CC[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H45O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1/f/h33-34H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZFVYSIMDVDSAY-IDNLZVHADR" RELATED InChIKey [ChEBI:] is_a: CHEBI:23893 ! ecdysone phosphate [Term] id: CHEBI:1955 name: 5'-benzoylphosphoadenosine is_a: CHEBI:16406 ! 5'-acylphosphoadenosine [Term] id: CHEBI:19555 name: 2-deoxy-D-glucoside def: "A D-glucoside compound with the 2-hydroxy substituent either absent or replaced by a different functional group." [] synonym: "2-deoxy-D-glucosides" RELATED [ChEBI:] is_a: CHEBI:35436 ! D-glucoside [Term] id: CHEBI:1956 name: 5'-butyrylphosphoinosine is_a: CHEBI:1953 ! 5'-acylphosphoinosine [Term] id: CHEBI:19564 name: 2-deoxyribose 1-phosphate synonym: "2-deoxy-ribose 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:19569 ! 2-deoxyribose phosphate relationship: has_functional_parent CHEBI:33942 ! ribose [Term] id: CHEBI:19565 name: 2-deoxyribose 5-phosphate synonym: "2-deoxy-ribose 5-phosphates" RELATED [ChEBI:] is_a: CHEBI:19569 ! 2-deoxyribose phosphate relationship: has_functional_parent CHEBI:33942 ! ribose [Term] id: CHEBI:19566 name: 2-deoxyecdysone synonym: "(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-alpha-ecdysone" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRAPXAGGASWTPU-VQOIUDCIBZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31575-91-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:19567 name: 2-deoxyecdysone 22-phosphate def: "An ecdysone phosphate that has formula C27H45O8P." [] synonym: "(22R)-3beta,14,25-trihydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H45O8P" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1/f/h32-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKIBCRWTSJHIE-RDFMJCQDDQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:82183-63-9 "CAS Registry Number" is_a: CHEBI:23893 ! ecdysone phosphate [Term] id: CHEBI:19568 name: 2-deoxyribose bisphosphate synonym: "2-deoxyribose bisphosphates" RELATED [ChEBI:] is_a: CHEBI:19569 ! 2-deoxyribose phosphate [Term] id: CHEBI:19569 name: 2-deoxyribose phosphate synonym: "2-deoxyribose phosphates" RELATED [ChEBI:] is_a: CHEBI:23634 ! deoxyaldopentose phosphate [Term] id: CHEBI:1957 name: 5'-butyrylphosphouridine is_a: CHEBI:1954 ! 5'-acylphosphouridine [Term] id: CHEBI:19573 name: 2-enoyl-CoA is_a: CHEBI:51006 ! dehydroacyl-CoA [Term] id: CHEBI:19577 name: 2-fluorobenzoic acid alt_id: CHEBI:288514 def: "A fluorobenzoic acid that has formula C7H5FO2." [] synonym: "2-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSTREUWFTAOOKS-BGGKNDAXCG" RELATED InChIKey [ChEBI:] synonym: "o-Fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "OC(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "ortho-Fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:971265 "Beilstein Registry Number" xref: ChemIDplus:445-29-4 "CAS Registry Number" xref: KEGG COMPOUND:C02359 "KEGG COMPOUND" xref: NIST Chemistry WebBook:445-29-4 "CAS Registry Number" is_a: CHEBI:24071 ! fluorobenzoic acid relationship: is_conjugate_acid_of CHEBI:27839 ! 2-fluorobenzoate [Term] id: CHEBI:19579 name: 2-fluoroethyl methanesulfonate is_a: CHEBI:25223 ! methanesulfonate ester is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:1958 name: 5'-dehydroadenosine alt_id: CHEBI:223067 def: "An adenosine that has formula C10H11N5O4." [] synonym: "5'-Dehydroadenosine" EXACT [KEGG COMPOUND:] synonym: "5'-deoxy-5'-oxoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C10H11N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNMDMYGRVHXDR-ONGDMJDYDC" RELATED InChIKey [ChEBI:] xref: Beilstein:564838 "Beilstein Registry Number" xref: ChemIDplus:3110-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C11500 "KEGG COMPOUND" is_a: CHEBI:22260 ! adenosines [Term] id: CHEBI:19586 name: 2-furyl group synonym: "2-furanyl" RELATED [ChEBI:] synonym: "2-furyl" RELATED [IUPAC:] synonym: "C4H3O" RELATED FORMULA [ChEBI:] synonym: "furan-2-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24131 ! furyl group [Term] id: CHEBI:19591 name: 2-hexenal is_a: CHEBI:24578 ! hexenal [Term] id: CHEBI:19593 name: 2-hydroxy-1-phenanthryl beta-D-glucopyranoside def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O7." [] synonym: "2-Hydroxy-1-phenanthryl-beta-D-glucopyranoside" RELATED [UM-BBD:] synonym: "2-hydroxyphenanthren-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2/t15-,16-,17+,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPVCCLYHPVIAO-NUABRCLCBG" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChEBI:c0547 "UM-BBD compID" is_a: CHEBI:25963 ! phenanthryl beta-D-glucopyranoside relationship: has_functional_parent CHEBI:37452 ! phenanthrene-1,2-diol [Term] id: CHEBI:19600 name: 2-hydroxy-3-(4-hydroxyphenyl)propionic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:28403 ! 2-hydroxy-3-(4-hydroxyphenyl)propanoate [Term] id: CHEBI:19602 name: 2-hydroxy-3-carboxybenzylidenepyruvate relationship: has_functional_parent CHEBI:15361 ! pyruvate [Term] id: CHEBI:19603 name: 2-hydroxy-3-methylbenzylidenepyruvate relationship: has_functional_parent CHEBI:15361 ! pyruvate [Term] id: CHEBI:19608 name: 2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid def: "A 2-hydroxy monocarboxylic acid that has formula C13H10O4." [] synonym: "2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C([H])=C1Cc2ccccc2C1=O)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C13H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZXLUQGYWMMWCS-WYUMXYHSCW" RELATED InChIKey [ChEBI:] xref: ChEBI:c0393 "UM-BBD compID" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid [Term] id: CHEBI:19609 name: 2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid def: "A 2-hydroxy monocarboxylic acid that has formula C13H10O4." [] synonym: "2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C13H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWPYRLHJCKHRRG-WYUMXYHSCG" RELATED InChIKey [ChEBI:] xref: ChEBI:c0400 "UM-BBD compID" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid [Term] id: CHEBI:19610 name: 2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:19612 name: 2-hydroxy-5-carboxymethylmuconic acid is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:19615 name: 2-hydroxy-6-oxonona-2,4-dienedioate def: "A nonadienedioate that has formula C9H8O6." [] synonym: "2-hydroxy-6-keto-nona-2,4-dienedioate" RELATED [UM-BBD:] synonym: "2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H8O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/fC9H8O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RFENOVFRMPRRJI-ZRUSKBCZCB" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0425 "UM-BBD compID" is_a: CHEBI:25575 ! nonadienedioate is_a: CHEBI:36147 ! oxo dicarboxylate relationship: is_conjugate_base_of CHEBI:17367 ! 2-hydroxy-6-oxonona-2,4-dienedioic acid [Term] id: CHEBI:19622 name: 2-hydroxy-6-oxoocta-2,4-dienoate is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:36061 ! octa-2,4-dienoate [Term] id: CHEBI:19623 name: 2-hydroxy-7-hydroxymethylchromene-2-carboxylate is_a: CHEBI:38674 ! chromenemonocarboxylate is_a: CHEBI:39436 ! chromenol [Term] id: CHEBI:19624 name: 2-hydroxy-7-methylchromene-2-carboxylate is_a: CHEBI:38674 ! chromenemonocarboxylate is_a: CHEBI:39436 ! chromenol [Term] id: CHEBI:1963 name: guanosine 5'-[beta,gamma-methylene]triphosphate def: "A nucleoside triphosphate analogue that has formula C11H18N5O13P3." [] synonym: "5'-Guanosyl-methylene-triphosphate" RELATED [KEGG COMPOUND:] synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1/f/h15,20-21,23,25H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHBDHXOBFUBCJD-KWPOQKRIDJ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06500 "KEGG COMPOUND" is_a: CHEBI:37413 ! nucleoside triphosphate analogue [Term] id: CHEBI:19640 name: 2-hydroxyhepta-trans,trans-2,4-dienedioate is_a: CHEBI:36154 ! heptadienedioate [Term] id: CHEBI:19641 name: 2-hydroxyisobutyrate is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:48944 ! isobutyrate [Term] id: CHEBI:19642 name: 2-hydroxyisobutyronitrile is_a: CHEBI:24730 ! hydroxynitrile [Term] id: CHEBI:19643 name: 2-hydroxyisophthalic acid relationship: has_functional_parent CHEBI:30802 ! isophthalic acid [Term] id: CHEBI:19644 name: 2-hydroxylamino-4,6-dinitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:196538 name: 1-methyl-5-(2-phenoxymethylpyrrolidine-1-sulfonyl)-1H-indole-2,3-dione alt_id: CHEBI:44274 is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:27539 ! isatin [Term] id: CHEBI:19654 name: 2-hydroxyphenylacetaldehyde is_a: CHEBI:25973 ! phenylacetaldehydes [Term] id: CHEBI:19660 name: 2-hydroxystearic acid relationship: has_functional_parent CHEBI:28842 ! stearic acid [Term] id: CHEBI:19662 name: 2-hydroxytetrahydrofuran def: "A monohydroxytetrahydrofuran that has formula C4H8O2." [] synonym: "C4H8O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNODDICFTDYODH-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "OC1CCCO1" RELATED SMILES [ChEBI:] synonym: "oxolan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydro-2-furanol" RELATED [ChemIDplus:] synonym: "tetrahydrofuran-2-ol" RELATED [ChEBI:] xref: Beilstein:102535 "Beilstein Registry Number" xref: ChEBI:c0024 "UM-BBD compID" xref: ChemIDplus:5371-52-8 "CAS Registry Number" is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:19663 name: 2-imino-glutaminyl-5-imidazolinone glycine is_a: CHEBI:24373 ! glycine derivative relationship: has_role CHEBI:23240 ! chromophore [Term] id: CHEBI:19672 name: 4-oxohex-2-enedioic acid def: "An oxo dicarboxylic acid that has formula C6H6O5." [] synonym: "4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C(=O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-PSPNOWEWCB" RELATED InChIKey [ChEBI:] xref: Beilstein:8404489 "Beilstein Registry Number" is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: has_functional_parent CHEBI:36192 ! hex-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:12040 ! 4-oxohex-2-enedioate [Term] id: CHEBI:19678 name: 2-methyl-2-hydroxy-1-propanol is_a: CHEBI:26279 ! propan-1-ols [Term] id: CHEBI:19680 name: 2-methylacetoacetate synonym: "2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3-oxobutyrate" RELATED [ChEBI:] synonym: "CC(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCXJINGJZAOJHR-SLYSZZATCF" RELATED InChIKey [ChEBI:] xref: Beilstein:5246120 "Beilstein Registry Number" is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:37079 ! 2-methylacetoacetic acid [Term] id: CHEBI:19686 name: 2-methylthiazolidine-2,4-dicarboxylic acid is_a: CHEBI:36176 ! thiazolidinedicarboxylic acid [Term] id: CHEBI:19688 name: 2-methyladenosine is_a: CHEBI:25273 ! methyladenosine [Term] id: CHEBI:196991 name: 4-hydroperoxycyclophosphamide def: "The active metabolite of the nitrogen mustard cyclophosphamide with potent antineoplastic and immunosuppressive properties." [] synonym: "2-(Bis(2-chloroethyl)amino)-4-hydroperoxytetrahydro-2H-1,3,2-oxazaphosphorine" RELATED [ChemIDplus:] synonym: "2-(bis(2-chloroethyl)amino)tetrahydro-2-oxideo-2H-1,3,2-oxazaphosphorin-4-yl hydroperoxide" RELATED [ChemIDplus:] synonym: "2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroperoxycyclofosfamide" RELATED [ChemIDplus:] synonym: "4-OOH Cyclophosphamide" RELATED [ChemIDplus:] synonym: "C7H15Cl2N2O4P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VPAWVRUHMJVRHU-KZFATGLACE" RELATED InChIKey [ChEBI:] synonym: "OOC1CCOP(=O)(N1)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "Perfosfamide (unspecified)" RELATED [ChemIDplus:] xref: Beilstein:531579 "Beilstein Registry Number" xref: ChemIDplus:39800-16-3 "CAS Registry Number" xref: CiteXplore:8024619 "PubMed citation" xref: Patent:NL7208895 "Patent" xref: Patent:US3808297 "Patent" is_a: CHEBI:35467 ! phosphorodiamide is_a: CHEBI:35924 ! peroxol is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37598 ! nitrogen mustard relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent [Term] id: CHEBI:1970 name: 5'-phospho-D-ribulosylmethylideneamine is_a: CHEBI:26573 ! ribulose phosphate [Term] id: CHEBI:19702 name: N(2)-methylguanosine def: "A methylguanosine that has formula C11H15N5O5." [] synonym: "2-(methylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" RELATED [IUPAC:] synonym: "2-Methylguanosine" RELATED [ChemIDplus:] synonym: "7-Methylguanosine" RELATED [ChemIDplus:] synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:] synonym: "CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1/f/h12,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLEHROROQDYRAW-YDDPTWJUDR" RELATED InChIKey [ChEBI:] synonym: "N(2)-Methylguanosine" EXACT [ChemIDplus:] synonym: "N-methylguanosine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2140-77-4 "CAS Registry Number" is_a: CHEBI:25307 ! methylguanosine [Term] id: CHEBI:19703 name: 2-methylmaleate relationship: has_functional_parent CHEBI:30780 ! maleate(2-) [Term] id: CHEBI:19713 name: 2-methylquinolin-3,4-diol is_a: CHEBI:26507 ! dihydroxyquinoline [Term] id: CHEBI:19715 name: 2-methylthio-9-ribosyl-cis-zeatin is_a: CHEBI:19716 ! 2-methylthio-9-ribosylzeatin [Term] id: CHEBI:19716 name: 2-methylthio-9-ribosylzeatin is_a: CHEBI:26567 ! N-ribosyl-N(6)-isopentenyladenine is_a: CHEBI:38645 ! N-glycosylzeatin [Term] id: CHEBI:19717 name: 2-methylthio-N(6)-isopentenyladenine is_a: CHEBI:35666 ! thiopurine is_a: CHEBI:38643 ! 6-isopentenylaminopurine [Term] id: CHEBI:19718 name: 2-methylthio-N(6)-(3-methylbut-2-enyl)adenosine is_a: CHEBI:24909 ! hydrocarbyladenosine [Term] id: CHEBI:19719 name: 2-methylthio-N(6)-isopentyladenosine is_a: CHEBI:24909 ! hydrocarbyladenosine [Term] id: CHEBI:19720 name: 2-mononitroglycerol is_a: CHEBI:25403 ! mononitroglycerol [Term] id: CHEBI:19732 name: 2-oxo-amino acid is_a: CHEBI:25752 ! oxo-amino acid [Term] id: CHEBI:19733 name: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetate" RELATED [UM-BBD:] synonym: "C10H13O3" RELATED FORMULA [UM-BBD:] synonym: "CC1=CC(=O)C(CC([O-])=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/fC10H13O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJJNLVMCZZZXFW-WGLHHKCGCE" RELATED InChIKey [ChEBI:] xref: ChEBI:c0410 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:28045 ! (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid [Term] id: CHEBI:19745 name: 2-oxoglutamic acid is_a: CHEBI:19732 ! 2-oxo-amino acid is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:19751 name: trans-2-oxohex-4-enoate def: "A 2-oxohex-4-enoate that has formula C6H7O3." [] synonym: "(4E)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "2-oxohex-trans-4-enoate" RELATED [UM-BBD:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+/fC6H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-JOFRBJRVDY" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0205 "UM-BBD compID" is_a: CHEBI:38351 ! 2-oxohex-4-enoate relationship: is_conjugate_base_of CHEBI:28998 ! trans-2-oxohex-4-enoic acid [Term] id: CHEBI:19760 name: 2-phenanthrol def: "A phenanthrol that has formula C14H10O." [] synonym: "2-hydroxyphenanthrene" RELATED [ChEBI:] synonym: "2-phenanthrenol" RELATED [ChEBI:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPWLZGITFNGGKW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "phenanthren-2-ol" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0525 "UM-BBD compID" is_a: CHEBI:25962 ! phenanthrol [Term] id: CHEBI:19761 name: 2-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "2-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCNZBVHCFDPEAJ-DSERVMBLCB" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0537 "UM-BBD compID" is_a: CHEBI:25964 ! phenanthryl monosulfate relationship: is_conjugate_base_of CHEBI:37458 ! 2-phenanthryl hydrogen sulfate [Term] id: CHEBI:19763 name: 2-phosphoglycolate is_a: CHEBI:29805 ! glycolate relationship: is_conjugate_base_of CHEBI:17150 ! 2-phosphoglycolic acid [Term] id: CHEBI:19775 name: quinaldate is_a: CHEBI:38773 ! quinolinemonocarboxylate relationship: is_conjugate_base_of CHEBI:18386 ! quinaldic acid [Term] id: CHEBI:19780 name: 2-thiocytidine def: "A cytidine that has formula C9H13N3O4S." [] synonym: "4-amino-1-beta-D-ribofuranosylpyrimidine-2(1H)-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N3O4S" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1/f/h10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHFUOMFWUGWKKO-SPSYLGNVDI" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)n1" RELATED SMILES [ChEBI:] xref: Beilstein:542509 "Beilstein Registry Number" xref: ChemIDplus:13239-97-9 "CAS Registry Number" is_a: CHEBI:23524 ! cytidines [Term] id: CHEBI:19783 name: 2-trans,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 ! geranylfarnesyl diphosphate [Term] id: CHEBI:19784 name: 2-trans,6-cis-farnesyl diphosphate def: "A farnesyl diphosphate that has formula C15H28O7P2." [] synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11+/f/h16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-JKSVTMJWDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:9356552 "Beilstein Registry Number" is_a: CHEBI:50277 ! farnesyl diphosphate [Term] id: CHEBI:19785 name: 2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 ! geranylfarnesyl diphosphate [Term] id: CHEBI:19793 name: 20,26-dihydroxyecdysone def: "A 20-hydroxy steroid that has formula C28H46O3." [] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO" RELATED SMILES [ChEBI:] synonym: "C28H46O3" RELATED FORMULA [ChEBI:] synonym: "ergosta-5,24(28)-diene-3beta,20,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22+,23?,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRCGNPRHZQPOOT-FFBSXHGNBX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19458-46-9 "CAS Registry Number" is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:19799 name: 20-hydroxyecdysone 22-phosphate def: "An ecdysone phosphate that has formula C27H45O10P." [] synonym: "(22R)-2beta,3beta,14,20,25-pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Hydroxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H45O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1/f/h34-35H" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMWDPXOYFYYKP-CDAAJXHRDD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86577-97-1 "CAS Registry Number" is_a: CHEBI:23893 ! ecdysone phosphate [Term] id: CHEBI:19804 name: 22-deoxy-20,21-dihydroxyecdysone def: "A 20-hydroxy steroid that has formula C27H44O7." [] synonym: "2beta,3beta,14,20,21,25-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@](O)(CO)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O7/c1-23(2,32)8-5-9-26(33,15-28)22-7-11-27(34)17-12-19(29)18-13-20(30)21(31)14-24(18,3)16(17)6-10-25(22,27)4/h12,16,18,20-22,28,30-34H,5-11,13-15H2,1-4H3/t16-,18-,20+,21-,22-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICVFXEQYDYKIJU-VOCVGKOUBL" RELATED InChIKey [ChEBI:] is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:19809 name: 24-epicampesterol alt_id: CHEBI:614241 def: "An ergostanoid that has formula C28H48O." [] synonym: "(3beta)-ergost-5-en-3-ol" RELATED [ChemIDplus:] synonym: "22,23-dihydrobrassicasterol" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "ergost-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNBVLSWZMBQTH-ZRUUVFCLBN" RELATED InChIKey [ChEBI:] xref: Beilstein:3216974 "Beilstein Registry Number" xref: ChemIDplus:4651-51-8 "CAS Registry Number" xref: LIPID MAPS:LMST01030096 "LIPID MAPS instance" is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:50403 ! ergostanoid [Term] id: CHEBI:19812 name: 24-methylenecholesterol alt_id: CHEBI:583023 alt_id: CHEBI:613964 synonym: "24-methylencholesterol" RELATED [NIST Chemistry WebBook:] synonym: "24-methylene-cholest-5-en-3beta-ol" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [ChemIDplus:] synonym: "Chalinasterol" RELATED [ChemIDplus:] synonym: "ergosta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INDVLXYUCBVVKW-PXBBAZSNBS" RELATED InChIKey [ChEBI:] synonym: "Ostreasterol" RELATED [ChemIDplus:] xref: Beilstein:2339271 "Beilstein Registry Number" xref: ChemIDplus:474-63-5 "CAS Registry Number" xref: LIPID MAPS:LMST01030099 "LIPID MAPS instance" xref: NIST Chemistry WebBook:474-63-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:19813 name: 24-methylenecycloartenol is_a: CHEBI:26125 ! phytosterols relationship: has_functional_parent CHEBI:17030 ! cycloartenol [Term] id: CHEBI:19814 name: 25-deoxyecdysone synonym: "(22R)-2beta,3beta,14,22-tetrahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHQGPNBMKUXKRM-JUJQDXCZBE" RELATED InChIKey [ChEBI:] xref: Beilstein:7149326 "Beilstein Registry Number" xref: ChemIDplus:22005-50-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:19820 name: 3',4',5'-trihydroxy-L-phenylalanine is_a: CHEBI:24734 ! hydroxyphenylalanine [Term] id: CHEBI:198257 name: S-benzyl-L-cysteine alt_id: CHEBI:41085 is_a: CHEBI:47913 ! S-hydrocarbyl-L-cysteine [Term] id: CHEBI:19834 name: 3',5'-cyclic purine nucleotide synonym: "3',5'-cyclic purine nucleotides" RELATED [ChEBI:] is_a: CHEBI:18375 ! nucleoside 3',5'-cyclic phosphate is_a: CHEBI:36982 ! cyclic purine nucleotide [Term] id: CHEBI:19835 name: 3',5'-cyclic pyrimidine nucleotide synonym: "3',5'-cyclic pyrimidine nucleotides" RELATED [ChEBI:] is_a: CHEBI:18375 ! nucleoside 3',5'-cyclic phosphate is_a: CHEBI:36983 ! cyclic pyrimidine nucleotide [Term] id: CHEBI:19837 name: 3-(N(tele)-L-histidino)-L-tyrosine residue synonym: "InChI=1/C15H18N4O5/c16-10(14(21)22)3-8-1-2-13(20)12(4-8)19-6-9(18-7-19)5-11(17)15(23)24/h1-2,4,6-7,10-11,20H,3,5,16-17H2,(H,21,22)(H,23,24)/t10-,11-/m0/s1/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=ASJKPPFGPFQTPS-GYRQEMIGDF" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)-n1cnc(C[C@H](N)C(O)=O)c1)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:19838 name: 3'-(8alpha-FAD)-L-histidine is_a: CHEBI:18613 ! (8alpha-FAD)-L-histidine is_a: CHEBI:18614 ! (8alpha-FAD)-amino acid [Term] id: CHEBI:19839 name: 3'-(S-L-cysteinyl)-L-tyrosine is_a: CHEBI:23512 ! cysteinyl-amino acid [Term] id: CHEBI:19842 name: 3'-deoxy-AMP is_a: CHEBI:19843 ! 3'-deoxyadenosine phosphate [Term] id: CHEBI:19843 name: 3'-deoxyadenosine phosphate synonym: "3'-deoxyadenosine phosphates" RELATED [ChEBI:] is_a: CHEBI:23612 ! deoxyadenosine phosphate [Term] id: CHEBI:19848 name: 3'-deoxydihydrostreptomycin is_a: CHEBI:26788 ! streptomycins [Term] id: CHEBI:19855 name: 3'-phospho-L-histidine is_a: CHEBI:26048 ! phospho-L-histidine [Term] id: CHEBI:19868 name: 3,4'-dihydroxyacetophenone is_a: CHEBI:23776 ! dihydroxyacetophenone [Term] id: CHEBI:19869 name: (1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol def: "An organochlorine compound that has formula C6H5Cl3O2." [] synonym: "(1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,6-trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [UM-BBD:] synonym: "C6H5Cl3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=REPDFJGEZLAWCC-RITPCOANBP" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] xref: UM-BBD:c0484 "UM-BBD compID" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:16190 ! cis-cyclohexa-3,5-diene-1,2-diol relationship: has_parent_hydride CHEBI:37610 ! cyclohexa-1,3-diene [Term] id: CHEBI:1989 name: (6R)-5,10-methylenetetrahydrofolic acid def: "A 5,10-methylenetetrahydrofolic acid that has formula C20H23N7O6." [] synonym: "(6R)-5,10-Methylenetetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5,10-Methylene-THF" RELATED [KEGG COMPOUND:] synonym: "5,10-Methylenetetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5,10-methylenetetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H23N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1/f/h22-23,25,28,32H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNUQALWYRSVHF-FQAOJTBBDH" RELATED InChIKey [ChEBI:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5467239 "Beilstein Registry Number" xref: ChemIDplus:3432-99-3 "CAS Registry Number" xref: KEGG COMPOUND:3432-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C00143 "KEGG COMPOUND" is_a: CHEBI:20502 ! 5,10-methylenetetrahydrofolic acid relationship: is_conjugate_acid_of CHEBI:15636 ! (6R)-5,10-methylenetetrahydrofolate(2-) [Term] id: CHEBI:19891 name: 3,4-dihydroxyphenylpyruvic acid synonym: "3,4-dihydroxy-alpha-oxobenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O5" RELATED FORMULA [ChEBI:] synonym: "DHPPA" RELATED [ChemIDplus:] synonym: "InChI=1/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=LQQFFJFGLSKYIR-NDKGDYFDCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2695044 "Beilstein Registry Number" xref: ChemIDplus:4228-66-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:29055 ! 3,4-dihydroxyphenylpyruvate [Term] id: CHEBI:19896 name: 3,5-dibromo-4-hydroxybenzamide is_a: CHEBI:22926 ! bromohydrocarbon [Term] id: CHEBI:19904 name: 3,5-dichloroaniline def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "3,5-Dichloranilin" RELATED [ChEBI:] synonym: "3,5-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dichlorobenzenamine" RELATED [UM-BBD:] synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQRLKWGPEVNVHT-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "m-dichloroaniline" RELATED [UM-BBD:] synonym: "Nc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] xref: Beilstein:636492 "Beilstein Registry Number" xref: ChemIDplus:626-43-7 "CAS Registry Number" xref: Gmelin:363409 "Gmelin Registry Number" xref: NIST Chemistry WebBook:626-43-7 "CAS Registry Number" xref: UM-BBD:c0636 "UM-BBD compID" is_a: CHEBI:23696 ! dichloroaniline [Term] id: CHEBI:19906 name: 3-(3,5-dichlorophenyl)imidazolidine-2,4-dione is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:19923 name: beta-(N(pros)-L-histidino)-L-tyrosine residue synonym: "InChI=1/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATOXYGBPFCBKCE-KZTPBZSODT" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1cncn1[C@@H]([C@H](N)C(O)=O)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:19924 name: 3-(3,4-dichlorophenyl)-1,1-dimethylurea is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:26089 ! photosystem-II inhibitor [Term] id: CHEBI:19928 name: 3-(3-amino-3-carboxypropyl)uridine is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:19929 name: 3-hydroxy-3-phenylpropionic acid def: "A monocarboxylic acid that has formula C9H10O3." [] synonym: "3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYOLELPCNDVZKZ-WXRBYKJCCV" RELATED InChIKey [ChEBI:] synonym: "OC(CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3197774 "Beilstein Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:28631 ! 3-phenylpropionic acid [Term] id: CHEBI:199299 name: (4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone alt_id: CHEBI:47240 is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:19938 name: 3-(S-L-cysteinyl)-L-aspartic acid is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:19946 name: xylosylglycoside synonym: "xylosylglycoside" EXACT [ChEBI:] synonym: "xylosylglycosides" RELATED [ChEBI:] is_a: CHEBI:35319 ! O-glycosylglycoside [Term] id: CHEBI:19950 name: 3-O-methylgallate synonym: "3,4-dihydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydroxy-m-anisate" RELATED [ChEBI:] synonym: "C8H7O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1/fC8H7O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWCCUYSXAYTNKA-HKLIGGQBCV" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16918 ! gallate relationship: is_conjugate_base_of CHEBI:28647 ! 3-O-methylgallic acid [Term] id: CHEBI:19952 name: 3-[(4-[(3-oxopropyl)amino]butyl)amino]propionaldehyde is_a: CHEBI:26282 ! propanals [Term] id: CHEBI:19954 name: 3-O-acetylecdysone 2-phosphate def: "An ecdysone phosphate that has formula C29H47O10P." [] synonym: "(22R)-14,22,25-trihydroxy-6-oxo-2beta-(phosphonooxy)-5beta-cholest-7-en-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-acetylecdysone 2-phosphate" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](OC(C)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OP(O)(O)=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C29H47O10P" RELATED FORMULA [ChEBI:] synonym: "ecdysone 2-phosphate 3-acetate" RELATED [ChEBI:] synonym: "InChI=1/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1/f/h35-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYOZIWALDKJCBG-MZIJVLDSDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:23893 ! ecdysone phosphate [Term] id: CHEBI:19960 name: 3-amino-3-(4-hydroxyphenyl)propanoate relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:16939 ! 3-amino-3-(4-hydroxyphenyl)propanoic acid [Term] id: CHEBI:19963 name: 3-aminobenzenesulfonate def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "3-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAJAQTYSTDTMCU-ZPDBYNKACE" RELATED InChIKey [ChEBI:] synonym: "m-aminobenzenesulfonic acid" RELATED [ChEBI:] synonym: "Nc1cccc(c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3906214 "Beilstein Registry Number" xref: Gmelin:329525 "Gmelin Registry Number" is_a: CHEBI:22493 ! aminobenzenesulfonate relationship: is_conjugate_base_of CHEBI:27764 ! 3-aminobenzenesulfonic acid [Term] id: CHEBI:19967 name: 3-beta-D-glucosyldihydrozeatin is_a: CHEBI:38638 ! N-glycosyldihydrozeatin [Term] id: CHEBI:19981 name: (1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol def: "An organochlorine compound that has formula C6H7ClO2." [] synonym: "(1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [UM-BBD:] synonym: "C6H7ClO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEKJBAXHIQWXBY-RITPCOANBU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C(Cl)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7073833 "Beilstein Registry Number" xref: UM-BBD:c0138 "UM-BBD compID" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:16190 ! cis-cyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:19982 name: 3-chloroacrylic acid is_a: CHEBI:36685 ! chlorocarboxylic acid [Term] id: CHEBI:19984 name: 3-chlorobenzoate def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "3-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chlorobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "[O-]C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4ClO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LULAYUGMBFYYEX-UCTCPSKUCU" RELATED InChIKey [ChEBI:] synonym: "m-chlorobenzoate" RELATED [ChEBI:] synonym: "mCl-benzoate anion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3904773 "Beilstein Registry Number" xref: ChemIDplus:16887-60-8 "CAS Registry Number" xref: Gmelin:3663 "Gmelin Registry Number" is_a: CHEBI:23133 ! chlorobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:49410 ! 3-chlorobenzoic acid [Term] id: CHEBI:20 name: (+)-camphene alt_id: CHEBI:545070 def: "A camphene that has formula C10H16." [] synonym: "(+)-Camphene" EXACT [KEGG COMPOUND:] synonym: "(+)-Comphene" RELATED [KEGG COMPOUND:] synonym: "(1R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S)-(+)-camphene" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "d-camphene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPUJAZIXJMDBK-DTWKUNHWBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2323386 "Beilstein Registry Number" xref: ChemIDplus:5794-03-6 "CAS Registry Number" xref: KEGG COMPOUND:5794-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C06304 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020042 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102120011 "LIPID MAPS instance" xref: NIST Chemistry WebBook:5794-03-6 "CAS Registry Number" is_a: CHEBI:3830 ! camphene relationship: is_enantiomer_of CHEBI:89 ! (-)-camphene [Term] id: CHEBI:20000 name: 3-dehydroteasterone def: "A 3-oxo steroid that has formula C28H46O4." [] synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestane-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostane-3,6-dione" RELATED [IUPAC:] synonym: "3,6-dioxo-Campestan-22R,23R-diol" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H46O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVBMASFUJDIDJC-XFJIFGBKBY" RELATED InChIKey [ChEBI:] xref: Beilstein:3630917 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030131 "LIPID MAPS instance" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:26863 ! teasterone [Term] id: CHEBI:20011 name: 3-deoxyoctulosonyllipopolysaccharide alt_id: CHEBI:1498 def: "A lipopolysaccharide having a 3-deoxyoctulosonyl group attached at an unspecified position." [] synonym: "3-Deoxyoctulosonyl-lipopolysaccharide" RELATED [KEGG COMPOUND:] synonym: "3-deoxyoctulosonyllipopolysaccharides" RELATED [ChEBI:] synonym: "C8H13O8R" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C06744 "KEGG COMPOUND" is_a: CHEBI:16412 ! lipopolysaccharide [Term] id: CHEBI:20012 name: 3-enoyl-CoA def: "Generic name for any derivative of coenzyme A in which the thiol group is in thioester linkage with an acyl group containing a C=C double bond beta to the thioester linkage." [] synonym: "3-enoyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:51006 ! dehydroacyl-CoA [Term] id: CHEBI:20013 name: 3-epi-3-hydroxymugineic acid def: "A tricarboxylic acid that has formula C12H20N2O9." [] synonym: "3-epihydroxymugineic acid" RELATED [UniProt:] synonym: "4-[(2S,3S)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7-,8-,9-/m0/s1/f/h18,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPIOQLJXMZWNFJ-YZLCIIFZDC" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CN1C[C@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5886036 "Beilstein Registry Number" is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_functional_parent CHEBI:25426 ! mugineic acid relationship: is_conjugate_acid_of CHEBI:58488 ! 3-epi-3-hydroxymugineate(2-) [Term] id: CHEBI:20016 name: 3-ethylcatechols is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:20021 name: 3-fluorobenzoic acid alt_id: CHEBI:206250 def: "A fluorobenzoic acid that has formula C7H5FO2." [] synonym: "3-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "C7H5FO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNBDFWNYRNIBH-BGGKNDAXCZ" RELATED InChIKey [ChEBI:] synonym: "m-Fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "meta-Fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1906920 "Beilstein Registry Number" xref: ChemIDplus:455-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C02364 "KEGG COMPOUND" is_a: CHEBI:24071 ! fluorobenzoic acid relationship: is_conjugate_acid_of CHEBI:28665 ! 3-fluorobenzoate [Term] id: CHEBI:20023 name: 3-formylsalicylic acid relationship: has_functional_parent CHEBI:16914 ! salicylic acid [Term] id: CHEBI:20025 name: 3-furyl group synonym: "3-furanyl" RELATED [ChEBI:] synonym: "3-furyl" RELATED [IUPAC:] synonym: "C4H3O" RELATED FORMULA [ChEBI:] synonym: "furan-3-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24131 ! furyl group [Term] id: CHEBI:2003 name: 5,6-dihydroxyindole-2-carboxylic acid alt_id: CHEBI:521605 def: "A dihydroxyindole that has formula C9H7NO4." [] synonym: "5,6-DHICA" RELATED [ChemIDplus:] synonym: "5,6-dihydroxy-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dihydroxy-2-indolecarboxylic acid" RELATED [ChemIDplus:] synonym: "5,6-dihydroxy-2-indolylcarboxylic acid" RELATED [ChemIDplus:] synonym: "5,6-Dihydroxyindole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "DHI2C" RELATED [ChemIDplus:] synonym: "DHICA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTGOBNOJKXZJC-NDKGDYFDCK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc2cc(O)c(O)cc2[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:168167 "Beilstein Registry Number" xref: ChemIDplus:4790-08-3 "CAS Registry Number" xref: KEGG COMPOUND:C04185 "KEGG COMPOUND" is_a: CHEBI:23781 ! dihydroxyindole relationship: is_conjugate_acid_of CHEBI:16875 ! 5,6-dihydroxyindole-2-carboxylate relationship: is_tautomer_of CHEBI:49108 ! dopachrome [Term] id: CHEBI:20030 name: 3-hexenal is_a: CHEBI:24578 ! hexenal [Term] id: CHEBI:20033 name: 3-hydroxy-2,4,5-tris(hydroxymethyl)pyridine is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine [Term] id: CHEBI:20034 name: 3-hydroxy-2-formyl-1-benzothiophene is_a: CHEBI:38836 ! 1-benzothiophenes [Term] id: CHEBI:20051 name: 3-hydroxy-5-oxohexanoate synonym: "CC(=O)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1/fC6H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=APWDZEIBFNZVND-FNHVGDDGCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:35975 ! 5-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:37032 ! 3-hydroxy-5-oxohexanoic acid [Term] id: CHEBI:20052 name: 3-hydroxy-5-oxohexanoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-5-oxohexanoyl-CoA" EXACT [UM-BBD:] synonym: "C27H44N7O19P3S" RELATED FORMULA [UM-BBD:] synonym: "CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1/f/h29-30,42-43,45,47H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTOOEXBCTAXFSU-WUMHPSQUDH" RELATED InChIKey [ChEBI:] xref: ChEBI:c0029 "UM-BBD compID" relationship: has_functional_parent CHEBI:27540 ! hexanoyl-CoA relationship: has_functional_parent CHEBI:37032 ! 3-hydroxy-5-oxohexanoic acid [Term] id: CHEBI:20056 name: 3-hydroxy-L-proline is_a: CHEBI:24741 ! hydroxyproline [Term] id: CHEBI:20060 name: 3-hydroxyacyl-CoA def: "An acyl-CoA having a 3-hydroxy substituent on the S-acyl group." [] synonym: "3-hydroxyacyl-CoAs" RELATED [ChEBI:] synonym: "C24H39N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:20067 name: 3-hydroxybutyric acid def: "A hydroxybutyric acid that has formula C4H8O3." [] synonym: "3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxy-n-butyric acid" RELATED [ChemIDplus:] synonym: "beta-hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-BRMMOCHJCA" RELATED InChIKey [ChEBI:] xref: Beilstein:773861 "Beilstein Registry Number" xref: ChemIDplus:300-85-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01050005 "LIPID MAPS instance" is_a: CHEBI:24654 ! hydroxy fatty acid is_a: CHEBI:24684 ! hydroxybutyric acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:37054 ! 3-hydroxybutyrate [Term] id: CHEBI:20070 name: 3-hydroxyhexanoate def: "A hydroxy monocarboxylic acid anion that has formula C6H11O3." [] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1/fC6H11O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMGFDVTYHWBAG-PIUBRQMICY" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:37035 ! 3-hydroxyhexanoic acid [Term] id: CHEBI:20081 name: 3-hydroxypropionyl-CoA is_a: CHEBI:26296 ! propanoyl-CoA [Term] id: CHEBI:20084 name: 3-hydroxytetradecane-1,3-4-tricarboxylic acid is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:20092 name: 3-isopropylbut-3-enoic acid is_a: CHEBI:35819 ! branched-chain fatty acid relationship: has_functional_parent CHEBI:35897 ! but-3-enoic acid [Term] id: CHEBI:20096 name: 3-dehydrosphingosine relationship: has_functional_parent CHEBI:16393 ! sphingosine relationship: has_functional_parent CHEBI:26743 ! sphing-4-enine [Term] id: CHEBI:20106 name: vanillylmandelic acid def: "The 3-O-methyl ether of 3,4-dihydroxymandelic acid." [] synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methoxy-4-hydroxymandelic acid" RELATED [ChEBI:] synonym: "C9H10O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid" RELATED [IUPAC:] synonym: "InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGQCWMIAEPEHNQ-XWKXFZRBCQ" RELATED InChIKey [ChEBI:] synonym: "Vanilmandelic acid" RELATED [ChemIDplus:] xref: Beilstein:2213227 "Beilstein Registry Number" xref: ChemIDplus:55-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C05584 "KEGG COMPOUND" is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:35825 ! mandelic acid [Term] id: CHEBI:20109 name: 3-methoxyanthranilate synonym: "2-amino-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "COc1cccc(C([O-])=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1/fC8H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXOPCLUOUFQBJV-VYCWDYNMCB" RELATED InChIKey [ChEBI:] xref: ChEBI:C05831 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:27440 ! 3-methoxyanthranilic acid [Term] id: CHEBI:20110 name: 3-methylsalicylaldehyde synonym: "2-hydroxy-3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1cccc(C)c1O" RELATED SMILES [ChEBI:] synonym: "C8H8O2" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPPQNXSAJZOTJZ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:1099377 "Beilstein Registry Number" xref: UM-BBD:824-42-0 "CAS Registry Number" xref: UM-BBD:c0718 "UM-BBD compID" relationship: has_functional_parent CHEBI:16008 ! salicylaldehyde [Term] id: CHEBI:20114 name: 3-methylquinolin-2(1H)-one def: "A quinolone that has formula C10H9ON." [] synonym: "3-Methyl-2-oxo-1,2-dihydroquinoline" RELATED [UM-BBD:] synonym: "3-methyl-2-quinolone" RELATED [ChEBI:] synonym: "3-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9ON" RELATED FORMULA [ChEBI:] synonym: "C10H9ON" RELATED FORMULA [UM-BBD:] synonym: "Cc1cc2ccccc2[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=POYSUXIHCXBJPN-WXRBYKJCCT" RELATED InChIKey [ChEBI:] xref: Beilstein:1525910 "Beilstein Registry Number" xref: ChEBI:c0071 "UM-BBD compID" xref: UM-BBD:2721-59-7 "CAS Registry Number" is_a: CHEBI:23765 ! quinolone [Term] id: CHEBI:20118 name: 3-methyl-L-lanthionine is_a: CHEBI:25013 ! lanthionine [Term] id: CHEBI:20129 name: 3-methylcytidine def: "A methylcytidine that has formula C10H15N3O5." [] synonym: "3-methyl-4,N(4)-didehydro-3,4-dihydrocytidine" RELATED [ChEBI:] synonym: "C10H15N3O5" RELATED FORMULA [ChEBI:] synonym: "Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDPUKVRQKWBSPK-ZOQUXTDFBU" RELATED InChIKey [ChEBI:] xref: Beilstein:620605 "Beilstein Registry Number" xref: ChemIDplus:2140-64-9 "CAS Registry Number" is_a: CHEBI:25294 ! methylcytidine [Term] id: CHEBI:20138 name: 3-methylquinolin-2,8-diol is_a: CHEBI:26507 ! dihydroxyquinoline [Term] id: CHEBI:20139 name: 3-methylquinolin-2-ol is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:20140 name: 3-methylquinoline alt_id: CHEBI:422484 def: "A methylquinoline that has formula C10H9N." [] synonym: "3-Methyl-1-benzazine" RELATED [UM-BBD:] synonym: "3-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cnc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBDAFLSBDGPEA-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:110325 "Beilstein Registry Number" xref: ChEBI:c0070 "UM-BBD compID" xref: ChemIDplus:612-58-8 "CAS Registry Number" xref: NIST Chemistry WebBook:612-58-8 "CAS Registry Number" is_a: CHEBI:48982 ! methylquinoline relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:20141 name: 3-methylsalicylate relationship: has_functional_parent CHEBI:30762 ! salicylate [Term] id: CHEBI:20149 name: 3-oxo-2-(cis-2'pentenyl)-cyclopentane-1-octanoic acid is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_role CHEBI:24937 ! jasmonates [Term] id: CHEBI:2015 name: 5-(3-buten-1-ynyl)-2,2'-bithiophene def: "A 2,2'-bithiophene that has formula C12H8S2." [] synonym: "5-(3-Buten-1-ynyl)-2,2'-bithienyl" RELATED [KEGG COMPOUND:] synonym: "5-(3-Buten-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "5-but-3-en-1-yn-1-yl-2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CC#Cc1ccc(s1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GWAIEOFEEWQORO-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:139446 "Beilstein Registry Number" xref: ChemIDplus:1134-61-8 "CAS Registry Number" xref: KEGG COMPOUND:1134-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C08397 "KEGG COMPOUND" is_a: CHEBI:19281 ! 2,2'-bithiophenes [Term] id: CHEBI:201536 name: [(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid alt_id: CHEBI:41285 synonym: "[H][C@]1(CCCN1)C(=O)N1CCC[C@@]1([H])B(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSBZZZGVAIXJLD-YUMQZZPRBI" RELATED InChIKey [ChEBI:] is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:38269 ! boronic acids is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:20155 name: 3-oxo-amino acid is_a: CHEBI:25752 ! oxo-amino acid [Term] id: CHEBI:201609 name: (2E)-4-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine alt_id: CHEBI:47640 is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:20161 name: 3-oxoacyl-CoAs is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:20177 name: 3-oxopentanoate def: "An oxopentanoate that has formula C5H7O3." [] synonym: "3-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxovalerate" RELATED [ChEBI:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHSUFDYFOHSYHI-SLYSZZATCU" RELATED InChIKey [ChEBI:] xref: Beilstein:3933943 "Beilstein Registry Number" is_a: CHEBI:25798 ! oxopentanoate relationship: is_conjugate_base_of CHEBI:27401 ! 3-oxopentanoic acid [Term] id: CHEBI:201817 name: 6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine alt_id: CHEBI:47643 is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:20184 name: 3-phenanthrol def: "A phenanthrol that has formula C14H10O." [] synonym: "3-hydroxyphenanthrene" RELATED [ChEBI:] synonym: "3-phenanthrenol" RELATED [ChEBI:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGPOABOEXMDQBT-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "phenanthren-3-ol" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0494 "UM-BBD compID" xref: UM-BBD:605-87-8 "CAS Registry Number" is_a: CHEBI:25962 ! phenanthrol [Term] id: CHEBI:20185 name: 3-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "3-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFCZQECVFFVKDE-DSERVMBLCG" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0538 "UM-BBD compID" is_a: CHEBI:25964 ! phenanthryl monosulfate relationship: is_conjugate_base_of CHEBI:37459 ! 3-phenanthryl hydrogen sulfate [Term] id: CHEBI:20198 name: 3-pyrroline def: "A pyrroline that has formula C4H7N." [] synonym: "2,5-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dihydropyrrole" RELATED [NIST Chemistry WebBook:] synonym: "3-pyrroline" EXACT [ChemIDplus:] synonym: "C1NCC=C1" RELATED SMILES [ChEBI:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "Delta(3)-pyrroline" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQIKJMSUIMUDI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:103173 "Beilstein Registry Number" xref: ChemIDplus:109-96-6 "CAS Registry Number" xref: Gmelin:25676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-96-6 "CAS Registry Number" is_a: CHEBI:23763 ! pyrroline [Term] id: CHEBI:2022 name: 5-(heptadec-12-enyl)resorcinol def: "A resorcinol compound having a cis-heptadec-12-enyl substituent at the 5-position." [] synonym: "5-(Heptadec-12-enyl)resorcinol" EXACT [KEGG COMPOUND:] synonym: "5-[(12Z)-heptadec-12-en-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H38O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=KDUIMXINOLVPCT-WAYWQWQTBA" RELATED InChIKey [ChEBI:] xref: Beilstein:6517045 "Beilstein Registry Number" xref: KEGG COMPOUND:103462-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C10802 "KEGG COMPOUND" is_a: CHEBI:52730 ! 5-alkenylresorcinol relationship: has_functional_parent CHEBI:27810 ! resorcinol [Term] id: CHEBI:202385 name: 4-chlorophenyl methyl\{trans-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl}carbamate alt_id: CHEBI:47642 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:202387 name: 6-\{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine alt_id: CHEBI:47646 is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:20244 name: 3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid def: "A hydroxy monocarboxylic acid that has formula C29H48O3." [] synonym: "3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C29H48O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29-/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFZKTIHSICSPG-UYWWFHTRDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:20251 name: 4-(L-tryptophan-2-yl)-L-tryptophyl quinone group synonym: "4'-(L-tryptophan)-L-tryptophyl quinone" RELATED [RESID:] synonym: "4'-tryptophan-tryptophylquinone" RELATED [RESID:] synonym: "4-(2'-tryptophyl)tryptophan-6,7-dione" RELATED [RESID:] synonym: "alpha,alpha'-diamino-6',7'-dihydro-6',7'-dioxo-(2,4'-bi-1H-indole)-3,3'-dipropanoic acid" RELATED [RESID:] synonym: "C22H16N4O4" RELATED FORMULA [ChEBI:] synonym: "tryptophan tryptophylquinone" RELATED [UniProt:] synonym: "TTQ" RELATED [RESID:] xref: COMe:BIM000262 "COMe" xref: RESID:AA0149 "RESID" is_a: CHEBI:21410 ! L-tryptophyl quinones is_a: CHEBI:27164 ! tryptophan derivative relationship: has_functional_parent CHEBI:29954 ! L-tryptophan residue [Term] id: CHEBI:20252 name: 4'-(S-L-cysteinyl)-L-tryptophyl quinone is_a: CHEBI:21410 ! L-tryptophyl quinones is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:20256 name: 4'-hydroxy-alpha-ionylideneacetic acid is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid [Term] id: CHEBI:202576 name: 6-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine alt_id: CHEBI:47641 is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:20260 name: 4,4',6,6'-tetranitro-2,2'-azoxytoluene is_a: CHEBI:22683 ! azoxytoluene [Term] id: CHEBI:20265 name: lanostane def: "A triterpene that has formula C30H54." [] synonym: "(5alpha)-4,4,14-trimethylcholestane" RELATED [NIST Chemistry WebBook:] synonym: "4,4,14-trimethylcholestane" RELATED [ChemIDplus:] synonym: "[5S-[5alpha,8beta,9alpha,10beta,13beta,14alpha,17beta(S*)]]-17-(1,5-dimethylhexyl)hexadecahydro-4,4,10,13,14-pentamethyl-1H-cyclopenta[a]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQIOPEXWVBIZAV-ZKYCIREVBA" RELATED InChIKey [ChEBI:] synonym: "lanostane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3137145 "Beilstein Registry Number" xref: ChemIDplus:474-20-4 "CAS Registry Number" xref: NIST Chemistry WebBook:474-20-4 "CAS Registry Number" is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:20287 name: 4-(3-aminopropyl)aminobutyraldehyde is_a: CHEBI:22497 ! aminobutanal [Term] id: CHEBI:20293 name: 4-(S-L-cysteinyl)-L-glutamic acid is_a: CHEBI:23512 ! cysteinyl-amino acid [Term] id: CHEBI:20302 name: 4-acetamido-2-amino-6-nitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:20305 name: 4-acetylcytidine def: "A cytidine that has formula C11H17N3O6." [] synonym: "C11H17N3O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1(N)NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17N3O6/c1-5(16)11(12)2-3-14(10(19)13-11)9-8(18)7(17)6(4-15)20-9/h2-3,6-9,15,17-18H,4,12H2,1H3,(H,13,19)/t6-,7-,8-,9-,11?/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCZUPRDAAVVBSO-OAIPPBNVDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:23524 ! cytidines [Term] id: CHEBI:20306 name: 4-amino-2,6-dinitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:20307 name: 4-amino-2-hydroxylamino-6-nitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:20310 name: 4-amino-2-nitroso-6-nitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:20313 name: 4-aminobenzenesulfonate def: "An aminobenzenesulfonate that has formula C6H6NO3S." [] synonym: "4-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVBSAKJJOYLTQU-ZPDBYNKACV" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1876299 "Beilstein Registry Number" xref: ChEBI:c0551 "UM-BBD compID" xref: Gmelin:131013 "Gmelin Registry Number" is_a: CHEBI:22493 ! aminobenzenesulfonate relationship: is_conjugate_base_of CHEBI:27500 ! 4-aminobenzenesulfonic acid [Term] id: CHEBI:20321 name: 4-aminovaleraldehyde is_a: CHEBI:27262 ! valeraldehyde [Term] id: CHEBI:20331 name: 4-chloroaniline alt_id: CHEBI:116809 alt_id: CHEBI:34397 def: "Aniline substituted at the para position by a chloro group." [] synonym: "1-Amino-4-chlorobenzene" RELATED [KEGG COMPOUND:] synonym: "4-Amino-1-chlorobenzene" RELATED [ChemIDplus:] synonym: "4-Chloro-phenylamine" RELATED [ChEMBL:] synonym: "4-chloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chloroaniline" EXACT [KEGG COMPOUND:] synonym: "4-Chlorobenzenamine" RELATED [ChemIDplus:] synonym: "C6H6ClN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QSNSCYSYFYORTR-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "p-Chloroaniline" RELATED [ChemIDplus:] synonym: "para-Chloroaniline" RELATED [ChemIDplus:] xref: Beilstein:471359 "Beilstein Registry Number" xref: ChEBI:c0766 "UM-BBD compID" xref: ChemIDplus:106-47-8 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: KEGG COMPOUND:106-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C14450 "KEGG COMPOUND" is_a: CHEBI:23130 ! chloroaniline [Term] id: CHEBI:20339 name: 4-chloroindole-3-acetic acid alt_id: CHEBI:235374 def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." [] synonym: "(4-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloro-1H-indole-3-acetic acid" RELATED [ChemIDplus:] synonym: "4-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "4-chloroindolyl-3-acetic acid" RELATED [ChEBI:] synonym: "4-Cl-IAA" RELATED [ChemIDplus:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WNCFBCKZRJDRKZ-NDKGDYFDCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2cccc(Cl)c12" RELATED SMILES [ChEBI:] xref: Beilstein:170659 "Beilstein Registry Number" xref: ChemIDplus:2519-61-1 "CAS Registry Number" is_a: CHEBI:37843 ! chloroindole-3-acetic acid relationship: has_role CHEBI:22676 ! auxin relationship: has_role CHEBI:37848 ! plant growth hormone [Term] id: CHEBI:20346 name: cinnamyl alcohol beta-D-glucoside synonym: "cinnamyl alcohol beta-D-glucoside" EXACT [ChEBI:] synonym: "cinnamyl alcohol beta-D-glucosides" RELATED [ChEBI:] is_a: CHEBI:22798 ! beta-D-glucoside [Term] id: CHEBI:20361 name: (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate is_a: CHEBI:24155 ! galactosamine sulfate [Term] id: CHEBI:20364 name: 4-fluorobenzoic acid alt_id: CHEBI:261827 def: "A fluorobenzoic acid that has formula C7H5FO2." [] synonym: "4-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=BBYDXOIZLAWGSL-BGGKNDAXCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "p-fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "para-fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1906922 "Beilstein Registry Number" xref: ChemIDplus:456-22-4 "CAS Registry Number" xref: KEGG COMPOUND:C02371 "KEGG COMPOUND" xref: NIST Chemistry WebBook:456-22-4 "CAS Registry Number" is_a: CHEBI:24071 ! fluorobenzoic acid relationship: is_conjugate_acid_of CHEBI:27893 ! 4-fluorobenzoate [Term] id: CHEBI:20367 name: 4-formylsalicylic acid relationship: has_functional_parent CHEBI:16914 ! salicylic acid [Term] id: CHEBI:2038 name: 5-azacytidine alt_id: CHEBI:518401 def: "A N-glycosyl-1,3,5-triazine that has formula C8H12N4O5." [] synonym: "4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one" RELATED [ChemIDplus:] synonym: "5-azacytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Azacytidine" EXACT [KEGG COMPOUND:] synonym: "Azacitidine" RELATED [KEGG COMPOUND:] synonym: "C8H12N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUSYJAQQFHJEW-QUSQBIOGDY" RELATED InChIKey [ChEBI:] synonym: "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:320-67-2 "CAS Registry Number" xref: KEGG COMPOUND:C11262 "KEGG COMPOUND" is_a: CHEBI:48009 ! N-glycosyl-1,3,5-triazine [Term] id: CHEBI:20384 name: 4-hydroxy-4-methylglutamic acid is_a: CHEBI:20440 ! 4-methyl-L-glutamic acid [Term] id: CHEBI:20386 name: 4-hydroxy-8-sphingenine relationship: has_functional_parent CHEBI:36478 ! sphing-8-enine [Term] id: CHEBI:20391 name: 4-hydroxy-L-lysine is_a: CHEBI:24661 ! hydroxy-L-lysine [Term] id: CHEBI:20392 name: 4-hydroxyproline is_a: CHEBI:24741 ! hydroxyproline [Term] id: CHEBI:2040 name: (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid that has formula C8H8O7." [] synonym: "(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxymethyl-2-hydroxymuconate" RELATED [KEGG COMPOUND:] synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-HNHPKCPODY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04186 "KEGG COMPOUND" is_a: CHEBI:47959 ! 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:15376 ! (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) [Term] id: CHEBI:20400 name: 4-hydroxybutanal is_a: CHEBI:24682 ! hydroxybutanal [Term] id: CHEBI:20408 name: 4-hydroxylamino-2,6-dinitrotoluene is_a: CHEBI:22482 ! amino-nitrotoluene [Term] id: CHEBI:20411 name: 4-hydroxymandelonitriles is_a: CHEBI:23437 ! cyanohydrin [Term] id: CHEBI:20412 name: 4-hydroxymethylcatechol is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:20414 name: 4-hydroxymethylsalicylaldehyde relationship: has_functional_parent CHEBI:16008 ! salicylaldehyde [Term] id: CHEBI:20415 name: 4-hydroxymethylsalicylate relationship: has_functional_parent CHEBI:30762 ! salicylate [Term] id: CHEBI:20432 name: imidazolone synonym: "imidazolones" RELATED [ChEBI:] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:20435 name: p-mercuribenzoate def: "A mercuribenzoate that has formula C7H4HgO2." [] synonym: "(4-carboxylatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-mercuribenzoate" RELATED [ChEBI:] synonym: "[O-]C(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "C7H4HgO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1/fC7H4O2.Hg/q-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FVFZSVRSDNUCGG-SFFLAJBCCY" RELATED InChIKey [ChEBI:] synonym: "p-Mercuribenzoate" EXACT [KEGG COMPOUND:] xref: ChEBI:C00985 "KEGG COMPOUND" is_a: CHEBI:25193 ! mercuribenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:28886 ! p-mercuribenzoic acid [Term] id: CHEBI:20440 name: 4-methyl-L-glutamic acid is_a: CHEBI:25266 ! methyl-L-glutamic acid [Term] id: CHEBI:20441 name: 4-(methylamino)butyrate synonym: "4-(methylamino)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylaminobutyrate" RELATED [UM-BBD:] synonym: "C5H10NO2" RELATED FORMULA [UM-BBD:] synonym: "CNCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "gamma-methylaminobutyrate" RELATED [UM-BBD:] synonym: "InChI=1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1/fC5H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKCDAVWJLOAHG-LAMCHRJHCF" RELATED InChIKey [ChEBI:] xref: UM-BBD:1119-48-8 "CAS Registry Number" xref: UM-BBD:c0474 "UM-BBD compID" relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:37755 ! 4-(methylamino)butyric acid [Term] id: CHEBI:20450 name: 4-methylsalicylate relationship: has_functional_parent CHEBI:30762 ! salicylate [Term] id: CHEBI:20461 name: 4-nitrotoluenes is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:20462 name: 4-oxahomoadamantan-5-one def: "An epsilon-lactone that has formula C10H14O2." [] synonym: "4-oxatricyclo[4.3.1.1(3,8)]undecan-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSCDRSWJZRRPGN-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "O=C1OC2CC3CC(C2)CC1C3" RELATED SMILES [ChEBI:] xref: Beilstein:1239973 "Beilstein Registry Number" xref: UM-BBD:21898-84-0 "CAS Registry Number" is_a: CHEBI:50239 ! epsilon-lactone [Term] id: CHEBI:20469 name: 4-phenanthrol def: "A phenanthrol that has formula C14H10O." [] synonym: "4-Hydroxyphenanthrene" RELATED [ChemIDplus:] synonym: "4-Phenanthrenol" RELATED [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIMYIUXARJLHEA-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "phenanthren-4-ol" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0493 "UM-BBD compID" xref: ChemIDplus:7651-86-7 "CAS Registry Number" is_a: CHEBI:25962 ! phenanthrol [Term] id: CHEBI:20470 name: 4-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "4-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHHMZVUHHGUQB-DSERVMBLCG" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0539 "UM-BBD compID" is_a: CHEBI:25964 ! phenanthryl monosulfate relationship: is_conjugate_base_of CHEBI:37460 ! 4-phenanthryl hydrogen sulfate [Term] id: CHEBI:20476 name: 4-sulfonatobenzoate(2-) synonym: "(-)O3S-C6H4-COO(-)" RELATED [ChEBI:] synonym: "4-sulfonatobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sulphonatobenzoate" RELATED [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C7H4O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2/fC7H4O5S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HWAQOZGATRIYQG-KBURPEHPCE" RELATED InChIKey [ChEBI:] xref: Beilstein:2212420 "Beilstein Registry Number" xref: ChEBI:C02236 "KEGG COMPOUND" xref: ChEBI:c0304 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:30789 ! 4-sulfobenzoic acid [Term] id: CHEBI:20478 name: 3,4-dihydroxybenzenesulfonate def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." [] synonym: "3,4-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sulfocatechol" RELATED [UM-BBD:] synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTPDITOEDOAWRU-RBZOMYNZCD" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0427 "UM-BBD compID" xref: ChEBI:C06674 "KEGG COMPOUND" is_a: CHEBI:33564 ! dihydroxybenzenesulfonate relationship: is_conjugate_base_of CHEBI:27758 ! 3,4-dihydroxybenzenesulfonic acid [Term] id: CHEBI:20479 name: (5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate def: "A butenolide that has formula C6H4O7S." [] synonym: "(5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxymethyl-4-sulfobut-2-en-4-olide" RELATED [UM-BBD:] synonym: "4-sulfolactone" RELATED [UM-BBD:] synonym: "[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C6H4O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2/fC6H4O7S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WEEOYKXHMIPYQX-JUQCCBSQCT" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0553 "UM-BBD compID" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:50523 ! butenolide relationship: has_functional_parent CHEBI:30089 ! acetate [Term] id: CHEBI:20480 name: 4-thiouridine is_a: CHEBI:26978 ! thiouridine [Term] id: CHEBI:20485 name: 4H-pyrid-4-one is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:20489 name: 5'-(N6-L-lysine)-L-topaquinone is_a: CHEBI:22489 ! aminoacylquinone is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:204928 name: cefotaxime alt_id: CHEBI:112504 alt_id: CHEBI:235687 alt_id: CHEBI:3497 alt_id: CHEBI:365761 alt_id: CHEBI:41475 alt_id: CHEBI:417666 alt_id: CHEBI:471724 alt_id: CHEBI:472553 alt_id: CHEBI:478165 alt_id: CHEBI:478271 alt_id: CHEBI:530505 alt_id: CHEBI:658106 def: "A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H17N5O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefotaxima" RELATED INN [ChemIDplus:] synonym: "cefotaxime" RELATED INN [KEGG DRUG:] synonym: "cefotaximum" RELATED INN [ChemIDplus:] synonym: "Cephotaxime" RELATED [ChemIDplus:] synonym: "InChI=1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1/f/h19,25H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRBEKHLDVQUJE-IGPBGJDODM" RELATED InChIKey [ChEBI:] xref: Beilstein:1096643 "Beilstein Registry Number" xref: ChEMBL:10866367 "PubMed citation" xref: ChEMBL:11677129 "PubMed citation" xref: ChEMBL:1635063 "PubMed citation" xref: ChemIDplus:63527-52-6 "CAS Registry Number" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:1502708 "PubMed citation" xref: DrugBank:63527-52-6 "CAS Registry Number" xref: DrugBank:DB00493 "DrugBank" xref: KEGG COMPOUND:63527-52-6 "CAS Registry Number" xref: KEGG COMPOUND:C06885 "KEGG COMPOUND" xref: KEGG DRUG:63527-52-6 "CAS Registry Number" xref: KEGG DRUG:D07647 "KEGG DRUG" xref: Patent:DE2556736 "Patent" xref: Patent:DE2702501 "Patent" xref: Patent:US4098888 "Patent" xref: Patent:US4152432 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53670 ! cefotaxime(1-) [Term] id: CHEBI:20502 name: 5,10-methylenetetrahydrofolic acid def: "A methylenetetrahydrofolate that has formula C20H23N7O6." [] synonym: "C20H23N7O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1/f/h22-23,25,28,32H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNUQALWYRSVHF-RIOXXCIKDL" RELATED InChIKey [ChEBI:] synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:72305 "Beilstein Registry Number" is_a: CHEBI:25297 ! methylenetetrahydrofolate relationship: is_conjugate_acid_of CHEBI:12071 ! 5,10-methylenetetrahydrofolate(2-) [Term] id: CHEBI:20503 name: 5,10-methylenetetrahydrofolylpolyglutamate is_a: CHEBI:26908 ! tetrahydrofolyl glutamate [Term] id: CHEBI:20506 name: 5,6,7,8-tetrahydrofolic acid def: "A tetrahydrofolate that has formula C19H23N7O6." [] synonym: "5,6,7,8-tetrahydrofolic acid" EXACT [ChemIDplus:] synonym: "C19H23N7O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1/f/h22,24,26-27,31H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MSTNYGQPCMXVAQ-VPQZMTHNDL" RELATED InChIKey [ChEBI:] synonym: "N-[4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "tetrahydrofolate" RELATED [ChEBI:] synonym: "tetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "THF" RELATED [ChEBI:] xref: Beilstein:101189 "Beilstein Registry Number" xref: ChEBI:C00101 "KEGG COMPOUND" xref: ChemIDplus:135-16-0 "CAS Registry Number" is_a: CHEBI:26907 ! tetrahydrofolate [Term] id: CHEBI:20515 name: 5,6-dioxidoindole-2-carboxylate def: "An indolecarboxylate that has formula C9H4NO4." [] synonym: "5,6-dioxido-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1cc2cc([O-])c([O-])cc2[nH]1" RELATED SMILES [ChEBI:] synonym: "C9H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-3/fC9H4NO4/h11-12h/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTGOBNOJKXZJC-MWAQSNCNCL" RELATED InChIKey [ChEBI:] xref: Gmelin:2470948 "Gmelin Registry Number" is_a: CHEBI:23781 ! dihydroxyindole is_a: CHEBI:38609 ! indolecarboxylate relationship: is_conjugate_base_of CHEBI:16875 ! 5,6-dihydroxyindole-2-carboxylate [Term] id: CHEBI:20530 name: 5-(carboxyhydroxymethyl)uridine is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:20536 name: 5-adenylyl-2-aminoadipic acid is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:30832 ! adipic acid [Term] id: CHEBI:20537 name: 5-adenyl-L-2-aminoadipate 6-semialdehyde is_a: CHEBI:22490 ! aminoadipate semialdehyde [Term] id: CHEBI:20538 name: 2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate def: "An ecdysteroid ester that has formula C29H46O7." [] synonym: "(22R)-14,20,22,25-tetrahydroxy-6-oxo-5alpha-cholest-7-en-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@@]1([H])C[C@H](CC[C@]21C)OC(C)=O)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C29H46O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYZWBQULDMOHQE-ZPQFWNFQBL" RELATED InChIKey [ChEBI:] xref: Beilstein:7696623 "Beilstein Registry Number" is_a: CHEBI:23895 ! ecdysteroid ester [Term] id: CHEBI:20544 name: 5-aminoimidazole-4-carboxamide is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:20550 name: 5-aminosalicylaldehyde relationship: has_functional_parent CHEBI:16008 ! salicylaldehyde [Term] id: CHEBI:20551 name: 5-aminosalicylate synonym: "5-amino-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO3" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOPZPXVLCULAV-TYHVVHBXCH" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:8144503 "Beilstein Registry Number" xref: UM-BBD:c0732 "UM-BBD compID" relationship: has_functional_parent CHEBI:30762 ! salicylate relationship: is_conjugate_base_of CHEBI:6775 ! mesalamine [Term] id: CHEBI:20552 name: 5-bromouracil def: "A pyrimidine that has formula C4H3BrN2O2." [] synonym: "1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-bromo-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-bromopyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "BrC1=CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "bromouracil" RELATED [ChemIDplus:] synonym: "C4H3BrN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LQLQRFGHAALLLE-ZDKSUBDRCA" RELATED InChIKey [ChEBI:] xref: Beilstein:127176 "Beilstein Registry Number" xref: ChemIDplus:51-20-7 "CAS Registry Number" xref: Gmelin:486432 "Gmelin Registry Number" xref: NIST Chemistry WebBook:51-20-7 "CAS Registry Number" is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:17568 ! uracil relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:20553 name: 5-bromouridine def: "An uridine that has formula C9H11BrN2O6." [] synonym: "1-beta-ribofuranosyl-5-bromo-uracil" RELATED [ChemIDplus:] synonym: "5-bromo-1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "5-bromouridine" EXACT [ChEBI:] synonym: "5-bromouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11BrN2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGFIRQJZCNVMCW-OPTMDVTPDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(Br)C(=O)NC2=O" RELATED SMILES [ChEBI:] xref: Beilstein:33664 "Beilstein Registry Number" xref: ChemIDplus:957-75-5 "CAS Registry Number" xref: Gmelin:723432 "Gmelin Registry Number" is_a: CHEBI:27242 ! uridines relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:20555 name: 5-carboxymethylaminoethyl-2-thiouridine is_a: CHEBI:26978 ! thiouridine [Term] id: CHEBI:20556 name: 5-carboxymethylaminoethyluridine is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:20565 name: 5-dehydroepisterol is_a: CHEBI:15889 ! sterol relationship: has_functional_parent CHEBI:23929 ! episterol [Term] id: CHEBI:20568 name: 5-deoxyribose phosphate synonym: "5-deoxyribose phosphates" RELATED [ChEBI:] is_a: CHEBI:23634 ! deoxyaldopentose phosphate [Term] id: CHEBI:20569 name: 5-enolpyruvylshikimate-3-phosphate synthase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:20570 name: 5-hydroxycamphor synonym: "CC1(C)C2CC(=O)C1(C)CC2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DJQYBVLXBVJHMU-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:22996 ! camphors [Term] id: CHEBI:20582 name: 5-hydroxyferulic acid def: "Ferulic acid in which the ring hydrogen at position 5 is substituted by hydroxy." [] synonym: "3,4-dihydroxy-5-methoxycinnamic acid" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoic acid" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC(O)=O)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFXWTVLDSKSYLW-XWKXFZRBCC" RELATED InChIKey [ChEBI:] xref: Beilstein:2697317 "Beilstein Registry Number" xref: ChemIDplus:1782-55-4 "CAS Registry Number" is_a: CHEBI:24689 ! hydroxycinnamic acid [Term] id: CHEBI:205919 name: clobetasol alt_id: CHEBI:282071 def: "16beta-Methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis." [] synonym: "(11beta,16beta)-21-chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,16beta-21-chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "C22H28ClFO4" RELATED FORMULA [ChEBI:] synonym: "clobetasol" RELATED INN [ChemIDplus:] synonym: "clobetasolum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCSHDIVRCWTZOX-DVTGEIKXBW" RELATED InChIKey [ChEBI:] xref: Beilstein:6748271 "Beilstein Registry Number" xref: ChemIDplus:25122-41-2 "CAS Registry Number" xref: DrugBank:DB01013 "DrugBank" xref: KEGG DRUG:25122-41-2 "CAS Registry Number" xref: KEGG DRUG:D07715 "KEGG DRUG" xref: Patent:DE1902340 "Patent" xref: Patent:US3721687 "Patent" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:205935 name: 7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine alt_id: CHEBI:40125 is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:48036 ! N-glycosylpyrrolopyrimidine [Term] id: CHEBI:20596 name: 5-methoxyaminomethyl-2-thiouridine is_a: CHEBI:26978 ! thiouridine [Term] id: CHEBI:20597 name: 5-methoxycarbonylmethyl-2-thiouridine is_a: CHEBI:26978 ! thiouridine [Term] id: CHEBI:20598 name: 5-methoxycarbonylmethyluridine is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:20601 name: 5-methoxyuridine is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:20602 name: 5-methyl-2-thiouridine def: "A thiouridine that has formula C10H14N2O5S." [] synonym: "2-Thioribothymidine" RELATED [ChemIDplus:] synonym: "5-methyl-2-thiouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNNBPMAXGYBMHM-QKDOYTRWDM" RELATED InChIKey [ChEBI:] synonym: "Methyl thiouridine" RELATED [ChEBI:] xref: ChemIDplus:32738-09-3 "CAS Registry Number" is_a: CHEBI:26978 ! thiouridine [Term] id: CHEBI:20604 name: 5-methyl-L-arginine def: "A methyl-L-arginine that has formula C7H16N4O2." [] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "CC(CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4?,5-/m0/s1/f/h9,11-12H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AATIXZODJZMQQA-XWLQUYEXDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:25265 ! methyl-L-arginine [Term] id: CHEBI:20605 name: 5-methylaminomethyluridine is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:20607 name: 5-methylcytidine alt_id: CHEBI:216684 def: "A methylcytidine that has formula C10H15N3O5." [] synonym: "C10H15N3O5" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAYHVCMSTBRABG-XBFWTDFSDT" RELATED InChIKey [ChEBI:] xref: Beilstein:89657 "Beilstein Registry Number" xref: ChemIDplus:2140-61-6 "CAS Registry Number" is_a: CHEBI:25294 ! methylcytidine [Term] id: CHEBI:20612 name: 5-methyltetrahydrofolate def: "A group of heterocyclic compounds based on the 5-methyl-5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "5-methyltetrahydrofolates" RELATED [ChEBI:] is_a: CHEBI:25345 ! methyltetrahydrofolate [Term] id: CHEBI:20629 name: 5-phosphoribosyl-ATP synonym: "(5-phosphoribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-phosphoribosyl-ATPs" RELATED [ChEBI:] synonym: "C15H25N5O20P4" RELATED FORMULA [ChEBI:] is_a: CHEBI:20855 ! ATP-sugar [Term] id: CHEBI:20630 name: 5-sulfonatosalicylate is_a: CHEBI:36086 ! sulfonatobenzoate relationship: has_functional_parent CHEBI:30762 ! salicylate [Term] id: CHEBI:20640 name: 5alpha-campestane def: "A campestane that has formula C28H50." [] synonym: "(24R)-5alpha-ergostane" RELATED [IUPAC:] synonym: "5alpha-campestane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-IOIYRQMXBV" RELATED InChIKey [ChEBI:] xref: Beilstein:6793089 "Beilstein Registry Number" is_a: CHEBI:35518 ! campestane [Term] id: CHEBI:20642 name: 5alpha-cholane def: "A cholane that has formula C24H42." [] synonym: "5alpha-cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHQKIURKJITMZ-VVVZRFTHBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2048471 "Beilstein Registry Number" is_a: CHEBI:35519 ! cholane [Term] id: CHEBI:2065 name: 5-hydroxy-N-formylkynurenine synonym: "2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-N-formylkynurenine" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H12N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/f/h13,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=LSTOUSIIVKMJBU-DXIHCBRPCM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05648 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18377 ! N-formylkynurenine relationship: has_functional_parent CHEBI:2076 ! 5-hydroxykynurenine [Term] id: CHEBI:20651 name: 5alpha-ergosta-7,22-dien-3beta-ol alt_id: CHEBI:604438 def: "A 3beta-sterol that has formula C28H46O." [] synonym: "(3beta,5a,22E)-Ergosta-7,22-dien-3-ol" RELATED [ChemIDplus:] synonym: "5alpha-ergosta-7,22-diene-3beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOXPZVASXWSKKU-UEIWAABPBB" RELATED InChIKey [ChEBI:] xref: Beilstein:3218631 "Beilstein Registry Number" xref: ChemIDplus:2465-11-4 "CAS Registry Number" xref: LIPID MAPS:LMST01030094 "LIPID MAPS instance" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:20652 name: 5alpha-ergostane def: "An ergostane that has formula C28H50." [] synonym: "5alpha-ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "ergostane" RELATED [ChemIDplus:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-WTPIMUJOBU" RELATED InChIKey [ChEBI:] xref: Beilstein:3203417 "Beilstein Registry Number" xref: ChemIDplus:511-20-6 "CAS Registry Number" is_a: CHEBI:35512 ! ergostane [Term] id: CHEBI:20653 name: 5alpha-estrane def: "An estrane that has formula C18H30." [] synonym: "5alpha-estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Oestran" RELATED [ChEBI:] synonym: "5alpha-oestrane" RELATED [JCBN:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXPVLPQNMUNNX-SUMCQTLJBL" RELATED InChIKey [ChEBI:] xref: Beilstein:2553600 "Beilstein Registry Number" is_a: CHEBI:23966 ! estrane [Term] id: CHEBI:20654 name: 5alpha-gorgostane def: "A gorgostane that has formula C30H52." [] synonym: "5alpha-gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMDSENZCYXUARJ-NPISUSDKBC" RELATED InChIKey [ChEBI:] is_a: CHEBI:24424 ! gorgostane [Term] id: CHEBI:20655 name: 5alpha-poriferastane def: "A poriferastane that has formula C29H52." [] synonym: "5alpha-poriferastane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-OHWAHKCEBO" RELATED InChIKey [ChEBI:] xref: Beilstein:3204921 "Beilstein Registry Number" is_a: CHEBI:26211 ! poriferastane [Term] id: CHEBI:20656 name: 5alpha-pregnane def: "A pregnane that has formula C21H36." [] synonym: "5alpha-pregnane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "allopregnane" RELATED [ChemIDplus:] synonym: "C21H36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMFYGXQPXQEEM-GCOKGBOCBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2502007 "Beilstein Registry Number" xref: ChemIDplus:641-85-0 "CAS Registry Number" xref: NIST Chemistry WebBook:641-85-0 "CAS Registry Number" is_a: CHEBI:8386 ! pregnane [Term] id: CHEBI:20658 name: 5alpha-stigmastane def: "A stigmastane that has formula C29H52." [] synonym: "5alpha-stigmastane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-OWDZWQNUBD" RELATED InChIKey [ChEBI:] xref: Beilstein:3204922 "Beilstein Registry Number" is_a: CHEBI:26773 ! stigmastane [Term] id: CHEBI:20659 name: 5beta-androstane def: "An androstane that has formula C19H32." [] synonym: "5beta-androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C19H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZLYKIGBANMMBK-DYKIIFRCBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2500892 "Beilstein Registry Number" is_a: CHEBI:35509 ! androstane [Term] id: CHEBI:20661 name: 5beta-bufanolide def: "A bufanolide that has formula C24H38O2." [] synonym: "5beta-bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOHOSHERMSUCD-XBRYSSHXBP" RELATED InChIKey [ChEBI:] is_a: CHEBI:22934 ! bufanolide [Term] id: CHEBI:20662 name: 5beta-campestane def: "A campestane that has formula C28H50." [] synonym: "(24R)-5beta-ergostane" RELATED [IUPAC:] synonym: "5beta-campestane" EXACT [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-WNWGVQQNBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:6793090 "Beilstein Registry Number" is_a: CHEBI:35518 ! campestane [Term] id: CHEBI:20664 name: 5beta-cholane def: "A cholane that has formula C24H42." [] synonym: "5beta-cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHQKIURKJITMZ-OBUPQJQEBU" RELATED InChIKey [ChEBI:] xref: Beilstein:2048472 "Beilstein Registry Number" is_a: CHEBI:35519 ! cholane [Term] id: CHEBI:20669 name: 5beta-ergostane def: "An ergostane that has formula C28H50." [] synonym: "5beta-ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-XRWQUZPPBI" RELATED InChIKey [ChEBI:] xref: Beilstein:3203418 "Beilstein Registry Number" is_a: CHEBI:35512 ! ergostane [Term] id: CHEBI:20670 name: 5beta-estrane def: "An estrane that has formula C18H30." [] synonym: "5beta-estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Oestran" RELATED [ChEBI:] synonym: "5beta-oestrane" RELATED [JCBN:] synonym: "[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXPVLPQNMUNNX-ARAZSQDJBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2553601 "Beilstein Registry Number" is_a: CHEBI:23966 ! estrane [Term] id: CHEBI:20671 name: 5beta-furostan def: "A furostan that has formula C27H46O." [] synonym: "5beta-furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYOUOHIEXEYAW-HWCWPYSFBQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:24130 ! furostan [Term] id: CHEBI:20672 name: 5beta-gorgostane def: "A gorgostane that has formula C30H52." [] synonym: "5beta-gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMDSENZCYXUARJ-DICBMRKHBL" RELATED InChIKey [ChEBI:] is_a: CHEBI:24424 ! gorgostane [Term] id: CHEBI:20673 name: 5beta-poriferastane def: "A poriferastane that has formula C29H52." [] synonym: "5beta-poriferastane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-XWEDIQBQBV" RELATED InChIKey [ChEBI:] is_a: CHEBI:26211 ! poriferastane [Term] id: CHEBI:20674 name: 5beta-pregnane def: "A pregnane that has formula C21H36." [] synonym: "5beta-pregnane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C21H36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMFYGXQPXQEEM-NUNROCCHBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2502008 "Beilstein Registry Number" is_a: CHEBI:8386 ! pregnane [Term] id: CHEBI:20675 name: 5beta-spirostan def: "A spirostan that has formula C27H44O2." [] synonym: "5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-XPCNEENDBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:26745 ! spirostan [Term] id: CHEBI:20676 name: 5beta-stigmastane def: "A stigmastane that has formula C29H52." [] synonym: "5beta-stigmastane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-LKHYOGBDBQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:26773 ! stigmastane [Term] id: CHEBI:20679 name: 6(F)-alpha-D-galactosylsucrose is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:20680 name: 6,7-dihydrobiopterin def: "A biopterin that has formula C9H13N5O3." [] synonym: "2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-dihydrobiopterin" EXACT [ChEBI:] synonym: "6,7-Dihydrobiopterin" EXACT [KEGG COMPOUND:] synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2=N1" RELATED SMILES [ChEBI:] synonym: "Dihydrobiopterin" RELATED [KEGG COMPOUND:] synonym: "dihydrobiopterin" RELATED [UniProt:] synonym: "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/f/h11H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHQJVZLJDXWFFX-XGEAKUCACG" RELATED InChIKey [ChEBI:] synonym: "q-dihydrobiopterin" RELATED [ChEBI:] synonym: "quinoid-dihydrobiopterin" RELATED [ChEBI:] synonym: "Quinoid-dihydrobiopterin" RELATED [KEGG COMPOUND:] xref: ChEBI:C00268 "KEGG COMPOUND" is_a: CHEBI:22881 ! biopterins is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:20685 name: 6-O-(indole-3-acetyl)-beta-D-glucose is_a: CHEBI:24821 ! indolyl carbohydrate relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:20689 name: 6-O-methylguanine is_a: CHEBI:25305 ! methylguanine [Term] id: CHEBI:20697 name: 6-amino-1,2-dihydroxynaphthalene relationship: has_functional_parent CHEBI:17435 ! naphthalene-1,2-diol [Term] id: CHEBI:206975 name: N-[3-(dimethylamino)propyl]-2-(\{[4-(\{[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(1-methylethyl)-1,3-thiazole-4-carboxamide alt_id: CHEBI:40658 is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:48890 ! 1,3-thiazolecarboxamide [Term] id: CHEBI:20699 name: 6-amino-2-hydroxychromene-2-carboxylate is_a: CHEBI:38674 ! chromenemonocarboxylate is_a: CHEBI:38676 ! aminochromene is_a: CHEBI:39436 ! chromenol [Term] id: CHEBI:20700 name: 6-aminonaphthalene-2-sulfonic acid def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." [] synonym: "2-amino-6-naphthylsulfonic acid" RELATED [ChemIDplus:] synonym: "2-amino-6-sulfonaphthalene" RELATED [ChemIDplus:] synonym: "2-naphthylamine-6-sulfonic acid" RELATED [ChemIDplus:] synonym: "6-amino-2-naphthalenesulfonic acid" RELATED [UM-BBD:] synonym: "6-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-aminonaphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "6-naphthylamine-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "Broenner's acid" RELATED [ChEBI:] synonym: "Broenner-Saeure" RELATED [ChEBI:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEMRCUIXRUXGJX-XWKXFZRBCV" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2cc(ccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:647859 "Beilstein Registry Number" xref: ChemIDplus:93-00-5 "CAS Registry Number" xref: UM-BBD:c0733 "UM-BBD compID" is_a: CHEBI:38210 ! aminonaphthalenesulfonic acid [Term] id: CHEBI:20702 name: 2-aminopurine synonym: "2-aminopurines" RELATED [ChEBI:] is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:20706 name: 6-aminopurine synonym: "6-aminopurines" RELATED [ChEBI:] is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:20710 name: 3-dehydro-6-deoxoteasterone def: "6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone." [] synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostan-3-one" RELATED [IUPAC:] synonym: "(5alpha,22R,23R,24S)-22,23-dihydroxyergostan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-campestan-22R,23R-diol" RELATED [LIPID MAPS:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C28H48O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URNVSZVQLKHKDE-WAFXAADMBT" RELATED InChIKey [ChEBI:] xref: Beilstein:7387822 "Beilstein Registry Number" xref: CiteXplore:17138693 "PubMed citation" xref: KEGG COMPOUND:C15800 "KEGG COMPOUND" xref: LIPID MAPS:LMST01030125 "LIPID MAPS instance" is_a: CHEBI:22921 ! brassinosteroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36866 ! 23-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:26863 ! teasterone [Term] id: CHEBI:20712 name: 6-deoxocastasterone synonym: "(22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H50O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXBLCLVRWCLEOX-BFYSZXNBBH" RELATED InChIKey [ChEBI:] xref: Beilstein:5097016 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030127 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:23051 ! castasterone [Term] id: CHEBI:20714 name: 6-deoxycathasterone synonym: "(22S)-5alpha-campestane-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxocathasterone" RELATED [LIPID MAPS:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H50O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHZKWZJLUNXOSN-YUZBOUAZBU" RELATED InChIKey [ChEBI:] xref: Beilstein:7878139 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030124 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:23057 ! cathasterone [Term] id: CHEBI:20716 name: 6-deoxoteasterone synonym: "(22R,23R)-5alpha-campestane-3beta,22,23-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R,23R,24S)-5alpha-ergostane-3beta,22,23-triol" RELATED [IUPAC:] synonym: "6-deoxyteasterone" RELATED [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H50O3" RELATED FORMULA [ChEBI:] synonym: "Campestan-3beta,22R,23R-triol" RELATED [LIPID MAPS:] synonym: "InChI=1/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPHVOXMMNSLJSF-GUOPQYDVBV" RELATED InChIKey [ChEBI:] xref: Beilstein:7691532 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030120 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:26863 ! teasterone [Term] id: CHEBI:20717 name: 6-deoxotyphasterol synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPHVOXMMNSLJSF-DAWJDVIIBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:15889 ! sterol is_a: CHEBI:22921 ! brassinosteroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36866 ! 23-hydroxy steroid relationship: has_functional_parent CHEBI:27173 ! typhasterol [Term] id: CHEBI:20719 name: 6-epi-7-isocucurbic acid is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_role CHEBI:24937 ! jasmonates [Term] id: CHEBI:20722 name: 6-hydroxy-3-methylquinolin-2(1H)-one is_a: CHEBI:23765 ! quinolone is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:207229 name: dihydroartemisinin def: "A sesquiterpenoid compound which is used as a drug for treatment of malaria." [] synonym: "(3R,5aS,6R,8aS,9R,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol(Dihydroartemisinin)" RELATED [ChEMBL:] synonym: "[H][C@@]12CC[C@@]3(C)OO[C@]11[C@]([H])(OC(O)[C@H](C)[C@]1([H])CC[C@H]2C)O3" RELATED SMILES [ChEBI:] synonym: "C15H24O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJDCWCLMFKKGEE-HVDUHBCDBH" RELATED InChIKey [ChEBI:] xref: Beilstein:4185848 "Beilstein Registry Number" xref: ChEMBL:10893313 "PubMed citation" xref: ChEMBL:3669021 "PubMed citation" is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:20725 name: 6-hydroxydopa def: "An alpha-amino acid that has formula C9H11NO5." [] synonym: "2,4,5-trihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "2,5-dihydroxytyrosine" RELATED [ChemIDplus:] synonym: "2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,6-topa" RELATED [ChemIDplus:] synonym: "3,4,6-trihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "6-OHdopa" RELATED [ChemIDplus:] synonym: "C9H11NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLKRUSPZOTYMAT-YHMJCDSICG" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1cc(O)c(O)cc1O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:21373-30-8 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:49168 ! dopa [Term] id: CHEBI:20741 name: 6-O-methyl-D-glucose synonym: "6-O-methyl-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-Methylglucose" RELATED [ChemIDplus:] synonym: "[H][C@@](O)(COC)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C7H14O6" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFHNQKKLOLZRQE-BDVNFPICBJ" RELATED InChIKey [ChEBI:] synonym: "O(6)-methyl-D-glucose" RELATED [ChEBI:] xref: Beilstein:1725360 "Beilstein Registry Number" xref: ChemIDplus:2461-70-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:20745 name: (2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate def: "A 6-oxo monocarboxylic acid anion that has formula C16H11Cl4O4." [] synonym: "(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2Z,4Z,7-trienoate" RELATED [UM-BBD:] synonym: "C16H11Cl4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/p-1/b6-5-,12-9-/fC14H7Cl4O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTGDEXKGRFRGPM-GMPZVUJFDC" RELATED InChIKey [ChEBI:] synonym: "O\\C(C([O-])=O)=C(Cl)\\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: UM-BBD:c0415 "UM-BBD compID" is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:36060 ! octa-2,4,7-trienoate [Term] id: CHEBI:20747 name: 6-oxocampestanol def: "A 6-oxo steroid that has formula C28H48O2." [] synonym: "(24R)-3beta-hydroxy-5alpha-ergostan-6-one" RELATED [IUPAC:] synonym: "6-oxo-5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBJZGNFIZZWBOJ-JSHJXQBABX" RELATED InChIKey [ChEBI:] xref: Beilstein:7415873 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030133 "LIPID MAPS instance" is_a: CHEBI:36883 ! 6-oxo steroid relationship: has_functional_parent CHEBI:36799 ! campestanol [Term] id: CHEBI:207496 name: furfuryl alcohol def: "Furan bearing a hydroxymethyl substituent at the 2-position." [] synonym: "(2-furyl)methanol" RELATED [ChemIDplus:] synonym: "2-Furancarbinol" RELATED [ChemIDplus:] synonym: "2-Furane-methanol" RELATED [NIST Chemistry WebBook:] synonym: "2-Furanmethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-Furanylmethanol" RELATED [ChemIDplus:] synonym: "2-Furfuryl alcohol" RELATED [ChemIDplus:] synonym: "2-Furylcarbinol" RELATED [ChemIDplus:] synonym: "2-Furylmethanol" RELATED [ChemIDplus:] synonym: "2-Hydroxymethylfuran" RELATED [ChemIDplus:] synonym: "2-hydroxymethylfurane" RELATED [NIST Chemistry WebBook:] synonym: "5-Hydroxymethylfuran" RELATED [ChemIDplus:] synonym: "alpha-furylcarbinol" RELATED [ChemIDplus:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "Furan-2-yl-methanol" RELATED [ChEMBL:] synonym: "furan-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Furfural alcohol" RELATED [ChemIDplus:] synonym: "Furfuranol" RELATED [ChemIDplus:] synonym: "Furylcarbinol" RELATED [ChemIDplus:] synonym: "InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPFVYQJUAUNWIW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "OCc1ccco1" RELATED SMILES [ChEBI:] xref: Beilstein:106291 "Beilstein Registry Number" xref: ChEMBL:15081000 "PubMed citation" xref: ChemIDplus:98-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:98-00-0 "CAS Registry Number" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24129 ! furans [Term] id: CHEBI:20750 name: 6-phospho-2-dehydro-D-gluconate(3-) def: "A ketoaldonic acid phosphate that has formula C6H8O10P." [] synonym: "6-O-phosphonato-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-D-fructosonate" RELATED [ChEBI:] synonym: "C6H8O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1/fC6H8O10P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKUSPPOKDDRMIU-IXPONUJWDS" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6609981 "Beilstein Registry Number" is_a: CHEBI:24962 ! ketoaldonic acid phosphate relationship: is_conjugate_base_of CHEBI:15865 ! 6-phospho-2-dehydro-D-gluconate(1-) [Term] id: CHEBI:2076 name: 5-hydroxykynurenine synonym: "2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-amino-5-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxykynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTDQYOVYQQZAJL-YAQRNVERCN" RELATED InChIKey [ChEBI:] synonym: "NC(CC(=O)c1cc(O)ccc1N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:720-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C05651 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28683 ! kynurenine [Term] id: CHEBI:20760 name: 6alpha-hydroxy-6-deoxocastasterone def: "A 6alpha-hydroxy steroid that has formula C28H50O5." [] synonym: "(22R,23R)-5alpha-campestane-2alpha,3alpha,6alpha,22,23-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha-Hydroxycastasterone" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXIEYXJQSRIAC-KLUYZAHOBE" RELATED InChIKey [ChEBI:] xref: Beilstein:8075141 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030128 "LIPID MAPS instance" is_a: CHEBI:36850 ! 6alpha-hydroxy steroid relationship: has_functional_parent CHEBI:23051 ! castasterone [Term] id: CHEBI:20761 name: 6alpha-hydroxycampestanol synonym: "(24R)-5alpha-ergostane-3beta,6alpha-diol" RELATED [IUPAC:] synonym: "5alpha-campestane-3beta,6alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOCKKQKIUYNBRG-XYCVKZCMBT" RELATED InChIKey [ChEBI:] xref: Beilstein:7414103 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030134 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:36799 ! campestanol [Term] id: CHEBI:20764 name: 7'-hydroxyabscisic acid relationship: has_functional_parent CHEBI:22152 ! abscisic acid [Term] id: CHEBI:20772 name: dihydroxypterin synonym: "dihydroxypterins" RELATED [ChEBI:] is_a: CHEBI:23792 ! dihydroxypteridine is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:20774 name: 7-(beta-D-glucosyloxy)indole-3-acetic acid is_a: CHEBI:24803 ! indole-3-acetic acids is_a: CHEBI:24821 ! indolyl carbohydrate relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:20783 name: 7-beta-D-glucosyl-cis-zeatin is_a: CHEBI:20784 ! 7-beta-D-glucosylzeatin [Term] id: CHEBI:20784 name: 7-beta-D-glucosylzeatin is_a: CHEBI:24289 ! glucosyl-N(6)-isopentenyladenine is_a: CHEBI:38645 ! N-glycosylzeatin [Term] id: CHEBI:20785 name: 7-beta-D-glucosyl-N(6)-isopentenyladenine is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:24289 ! glucosyl-N(6)-isopentenyladenine [Term] id: CHEBI:20786 name: 7-beta-D-glucosyldihydrozeatin is_a: CHEBI:15704 ! 6-alkylamino-7-beta-D-glucosylpurine is_a: CHEBI:38638 ! N-glycosyldihydrozeatin [Term] id: CHEBI:20787 name: 7-bromomethyl-12-methyltetraphene def: "A tetraphene that has formula C20H15Br." [] synonym: "7-(bromomethyl)-12-methyltetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-bromomethyl-12-methylbenz[a]anthracene" RELATED [ChemIDplus:] synonym: "7-bromomethyl-12-methylbenzanthracene" RELATED [ChemIDplus:] synonym: "C20H15Br" RELATED FORMULA [ChEBI:] synonym: "Cc1c2ccccc2c(CBr)c3ccc4ccccc4c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IBWBDNBSIFGSLW-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:2056479 "Beilstein Registry Number" xref: ChemIDplus:16238-56-5 "CAS Registry Number" is_a: CHEBI:51067 ! tetraphenes relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:20791 name: 7-hydroxyoxindole-3-acetic acid is_a: CHEBI:24803 ! indole-3-acetic acids [Term] id: CHEBI:20794 name: 7-methylguanosine synonym: "2-amino-9-(beta-D-ribofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "G" RELATED [ChEBI:] synonym: "InChI=1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1/fC11H16N5O5/h14H,12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGHAROSJZRTIOK-QYPPVRIQDC" RELATED InChIKey [ChEBI:] xref: Beilstein:3631436 "Beilstein Registry Number" xref: ChemIDplus:20244-86-4 "CAS Registry Number" is_a: CHEBI:25307 ! methylguanosine [Term] id: CHEBI:207975 name: 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine alt_id: CHEBI:45103 is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:20803 name: 8'-(3-hydroxy-3-methylglutaryloxy)abscisic acid relationship: has_functional_parent CHEBI:22152 ! abscisic acid [Term] id: CHEBI:20805 name: (+)-8'-hydroxyabscisic acid def: "The 8'-hydroxylated derivative of (+)-abscisic acid." [] synonym: "(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFORCKFTWHFAR-GUECTPOGDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid relationship: has_functional_parent CHEBI:22152 ! abscisic acid relationship: is_conjugate_acid_of CHEBI:58490 ! (+)-8'-hydroxyabscisate [Term] id: CHEBI:20814 name: phenanthrene-9,10-diol def: "A phenanthrenediol that has formula C14H10O2." [] synonym: "9,10-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "9,10-phenanthrenediol" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODUSUXJNDWKJKH-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Oc1c(O)c2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "phenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2370333 "Beilstein Registry Number" xref: ChemIDplus:604-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:604-84-2 "CAS Registry Number" xref: UM-BBD:c0541 "UM-BBD compID" is_a: CHEBI:37453 ! phenanthrenediol [Term] id: CHEBI:20816 name: 9,10-dihydroxystearate is_a: CHEBI:25629 ! stearate is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:28724 ! 9,10-dihydroxystearic acid [Term] id: CHEBI:20819 name: 9-alanyldihydrozeatin is_a: CHEBI:22278 ! alanine derivative relationship: has_functional_parent CHEBI:17874 ! dihydrozeatin [Term] id: CHEBI:2082 name: 5-hydroxyxanthotoxin def: "A psoralen that has formula C12H8O5." [] synonym: "4-hydroxy-9-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-8-methoxypsoralen" RELATED [ChEBI:] synonym: "5-Hydroxyxanthotoxin" EXACT [KEGG COMPOUND:] synonym: "C12H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2occc2c(O)c2ccc(=O)oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPFCGZWOHNGDSP-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:226874 "Beilstein Registry Number" xref: KEGG COMPOUND:C02951 "KEGG COMPOUND" is_a: CHEBI:26369 ! psoralens [Term] id: CHEBI:20820 name: 9-alanylzeatin is_a: CHEBI:22278 ! alanine derivative relationship: has_functional_parent CHEBI:15333 ! zeatin [Term] id: CHEBI:20821 name: 9-beta-D-glucosylzeatin is_a: CHEBI:24289 ! glucosyl-N(6)-isopentenyladenine is_a: CHEBI:38645 ! N-glycosylzeatin [Term] id: CHEBI:20822 name: 9-beta-D-glucosyl-N(6)-isopentenyladenine is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:24289 ! glucosyl-N(6)-isopentenyladenine [Term] id: CHEBI:20823 name: 9-beta-D-glucosyldihydrozeatin is_a: CHEBI:38638 ! N-glycosyldihydrozeatin [Term] id: CHEBI:20830 name: 9-phenanthryl beta-D-glucopyranoside def: "A phenanthryl beta-D-glucopyranoside that has formula C20H20O6." [] synonym: "9-Phenanthryl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "C20H20O6" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZKDYWXQSYKUST-OUUBHVDSBR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "phenanthren-9-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0496 "UM-BBD compID" is_a: CHEBI:25963 ! phenanthryl beta-D-glucopyranoside relationship: has_functional_parent CHEBI:28820 ! 9-phenanthrol [Term] id: CHEBI:20831 name: 9-phenanthryl beta-D-glucosiduronic acid def: "A phenanthryl beta-D-glucopyranoside that has formula C02H18O7." [] synonym: "9-phenanthryl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Phenanthryl-beta-D-glucuronide" RELATED [UM-BBD:] synonym: "9-phenanthryl-beta-D-glucuronide" RELATED [ChEBI:] synonym: "9-phenanthryl-beta-D-glucuronoside" RELATED [ChEBI:] synonym: "C02H18O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15-18,20-23H,(H,24,25)/t15-,16-,17+,18-,20+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=VVADHOLYTSDFGC-ZJQJIGHTDN" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] xref: ChEBI:c0531 "UM-BBD compID" is_a: CHEBI:15341 ! beta-D-glucosiduronic acid is_a: CHEBI:25963 ! phenanthryl beta-D-glucopyranoside relationship: has_functional_parent CHEBI:28820 ! 9-phenanthrol [Term] id: CHEBI:20832 name: 9-phenanthryl sulfate def: "A phenanthryl monosulfate that has formula C14H9O4S." [] synonym: "9-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOZPSKKPTONSSV-DSERVMBLCK" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0529 "UM-BBD compID" is_a: CHEBI:25964 ! phenanthryl monosulfate relationship: is_conjugate_base_of CHEBI:37461 ! 9-phenanthryl hydrogen sulfate [Term] id: CHEBI:20833 name: 9-ribosyl-cis-zeatin is_a: CHEBI:20838 ! 9-ribosylzeatin [Term] id: CHEBI:20834 name: 9-ribosyl-cis-zeatin 5'-monophosphate is_a: CHEBI:20839 ! 9-ribosylzeatin 5'-monophosphate [Term] id: CHEBI:20835 name: 9-ribosyl-N(6)-isopentenyladenine is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26567 ! N-ribosyl-N(6)-isopentenyladenine [Term] id: CHEBI:20836 name: 9-ribosyldihydrozeatin is_a: CHEBI:38638 ! N-glycosyldihydrozeatin [Term] id: CHEBI:20837 name: 9-ribosyldihydrozeatin 5'-monophosphate is_a: CHEBI:21865 ! N(6)-dimethylallyladenosine 5'-monophosphate [Term] id: CHEBI:20838 name: 9-ribosylzeatin is_a: CHEBI:26567 ! N-ribosyl-N(6)-isopentenyladenine is_a: CHEBI:38645 ! N-glycosylzeatin [Term] id: CHEBI:20839 name: 9-ribosylzeatin 5'-monophosphate is_a: CHEBI:21865 ! N(6)-dimethylallyladenosine 5'-monophosphate [Term] id: CHEBI:20847 name: ADP-glycero-D-manno-heptose synonym: "adenine 5'-[3-(glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N5O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:17193 ! ADP-aldose [Term] id: CHEBI:20853 name: AMP-sugar synonym: "AMP-sugar" EXACT [ChEBI:] synonym: "AMP-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 ! nucleotide-sugar relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:20854 name: ATP synthase inhibitors is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor [Term] id: CHEBI:20855 name: ATP-sugar synonym: "ATP-sugar" EXACT [ChEBI:] synonym: "ATP-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 ! nucleotide-sugar relationship: has_functional_parent CHEBI:15422 ! ATP [Term] id: CHEBI:20856 name: C-glycoside antibiotic is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:23007 ! carbohydrate-containing antibiotic [Term] id: CHEBI:20857 name: C-glycosyl compound def: "Compounds arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond." [] synonym: "C-glycosyl compounds" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate [Term] id: CHEBI:20858 name: C19-gibberellin synonym: "C19-gibberellins" RELATED [ChEBI:] is_a: CHEBI:24250 ! gibberellin [Term] id: CHEBI:20859 name: C20-gibberellin synonym: "C20-gibberellins" RELATED [ChEBI:] is_a: CHEBI:24250 ! gibberellin [Term] id: CHEBI:2086 name: 5-methoxy-N,N-dimethyltryptamine alt_id: CHEBI:102232 def: "A tryptamine alkaloid that has formula C13H18N2O." [] synonym: "2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-dimethylaminoethyl)-5-methoxyindole" RELATED [NIST Chemistry WebBook:] synonym: "5-MeO-DMT" RELATED [NIST Chemistry WebBook:] synonym: "5-methoxy-N,N-dimethyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "5-Methoxy-N,N-dimethyltryptamine" EXACT [KEGG COMPOUND:] synonym: "C13H18N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]cc(CCN(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-" RELATED [KEGG COMPOUND:] synonym: "MeODMT" RELATED [ChemIDplus:] synonym: "methoxybufotenin" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-5-methoxytryptamine" RELATED [NIST Chemistry WebBook:] synonym: "O-methylbufotenine" RELATED [ChemIDplus:] xref: Beilstein:164771 "Beilstein Registry Number" xref: ChemIDplus:1019-45-0 "CAS Registry Number" xref: KEGG COMPOUND:1019-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C08309 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1019-45-0 "CAS Registry Number" is_a: CHEBI:48274 ! tryptamine alkaloid relationship: has_functional_parent CHEBI:3210 ! bufotenin relationship: has_role CHEBI:35499 ! hallucinogen [Term] id: CHEBI:20873 name: CDP-sugar synonym: "CDP-sugar" EXACT [ChEBI:] synonym: "CDP-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 ! nucleotide-sugar relationship: has_functional_parent CHEBI:17239 ! CDP [Term] id: CHEBI:20878 name: CMP-sugar synonym: "CMP-sugar" EXACT [ChEBI:] synonym: "CMP-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 ! nucleotide-sugar relationship: has_functional_parent CHEBI:17361 ! CMP [Term] id: CHEBI:20884 name: tetracopper-sulfur cluster synonym: "tetracopper-sulfur clusters" RELATED [ChEBI:] is_a: CHEBI:23382 ! copper-sulfur cluster [Term] id: CHEBI:2089 name: O-methylserotonin alt_id: CHEBI:102207 def: "A tryptamine that has formula C11H14N2O." [] synonym: "2-(5-methoxy-1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(5-methoxyindol-3-yl)ethylamine" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)-5-methoxyindole" RELATED [ChemIDplus:] synonym: "5-MeOT" RELATED [IUPHAR:] synonym: "5-methoxy-1H-indole-3-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "5-Methoxytryptamine" RELATED [KEGG COMPOUND:] synonym: "5-MT" RELATED [IUPHAR:] synonym: "5MOT" RELATED [ChemIDplus:] synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]cc(CCN)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEJPPKMYBDEMY-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "mexamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:145587 "Beilstein Registry Number" xref: ChemIDplus:608-07-1 "CAS Registry Number" xref: Gmelin:1220927 "Gmelin Registry Number" xref: KEGG COMPOUND:608-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C05659 "KEGG COMPOUND" xref: NIST Chemistry WebBook:608-07-1 "CAS Registry Number" is_a: CHEBI:27162 ! tryptamines relationship: has_functional_parent CHEBI:28790 ! serotonin relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:20891 name: (R)-4'-phosphopantothenate(2-) def: "An amidoalkyl phosphate that has formula C9H16NO8P." [] synonym: "3-[(2R)-2-hydroxy-4-[(hydroxyphosphinato)oxy]-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-2/t7-/m0/s1/fC9H16NO8P/h10,15H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHFVGHPGDLDEQO-VBRROICNDO" RELATED InChIKey [ChEBI:] xref: Beilstein:9284851 "Beilstein Registry Number" is_a: CHEBI:37481 ! amidoalkyl phosphate relationship: has_functional_parent CHEBI:46905 ! (R)-pantothenic acid relationship: is_conjugate_acid_of CHEBI:10986 ! (R)-4'-phosphopantothenate(3-) relationship: is_conjugate_base_of CHEBI:12886 ! (R)-4'-phosphopantothenate(1-) [Term] id: CHEBI:20892 name: D-4-dihydroxyphenylglycine is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:20899 name: D-alloisoleucine def: "An alloisoleucine that has formula C6H13NO2." [] synonym: "(2R,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "allo-D-isoleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-alloisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-BFTNZYFMDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1509-35-9 "CAS Registry Number" xref: ChemIDplus:1721794 "Beilstein Registry Number" xref: Gmelin:1317451 "Gmelin Registry Number" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:22359 ! alloisoleucine relationship: is_enantiomer_of CHEBI:43433 ! L-alloisoleucine [Term] id: CHEBI:20902 name: allose phosphate synonym: "allose phosphate" EXACT [ChEBI:] synonym: "allose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 ! aldohexose phosphate [Term] id: CHEBI:209055 name: (2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol alt_id: CHEBI:42292 is_a: CHEBI:33853 ! phenols is_a: CHEBI:48616 ! benzoxathiine is_a: CHEBI:48737 ! N-oxyethylpiperidine [Term] id: CHEBI:20909 name: D-arabinarate(1-) synonym: "C5H7O7" RELATED FORMULA [ChEBI:] synonym: "hydrogen D-arabinarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35393 ! arabinarate(1-) relationship: is_conjugate_acid_of CHEBI:37543 ! D-arabinarate(2-) relationship: is_conjugate_base_of CHEBI:20910 ! D-arabinaric acid relationship: is_enantiomer_of CHEBI:21225 ! L-arabinarate(1-) [Term] id: CHEBI:20910 name: D-arabinaric acid def: "An arabinaric acid that has formula C5H8O7." [] synonym: "[H][C@@](O)(C(O)=O)C([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H8O7" RELATED FORMULA [ChEBI:] synonym: "D-arabinaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-PTSBZQARDL" RELATED InChIKey [ChEBI:] xref: Beilstein:1726876 "Beilstein Registry Number" is_a: CHEBI:22592 ! arabinaric acid relationship: is_conjugate_acid_of CHEBI:20909 ! D-arabinarate(1-) relationship: is_enantiomer_of CHEBI:21226 ! L-arabinaric acid [Term] id: CHEBI:20912 name: D-arabinonic acid def: "An arabinonic acid that has formula C5H10O6." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H10O6" RELATED FORMULA [ChemIDplus:] synonym: "D-Arabonic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-IYYBFIBLDB" RELATED InChIKey [ChEBI:] xref: Beilstein:1724262 "Beilstein Registry Number" xref: ChemIDplus:488-30-2 "CAS Registry Number" is_a: CHEBI:33509 ! arabinonic acid relationship: is_conjugate_acid_of CHEBI:16157 ! D-arabinonate relationship: is_enantiomer_of CHEBI:33510 ! L-arabinonic acid [Term] id: CHEBI:20937 name: D-fructuronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24113 ! fructuronic acid relationship: has_functional_parent CHEBI:15824 ! D-fructose relationship: is_conjugate_acid_of CHEBI:16849 ! D-fructuronate [Term] id: CHEBI:20954 name: D-galactosaminide synonym: "D-galactosaminide" EXACT [ChEBI:] synonym: "D-galactosaminides" RELATED [ChEBI:] is_a: CHEBI:24587 ! hexosaminide [Term] id: CHEBI:209543 name: 4-\{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine alt_id: CHEBI:39490 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48587 ! piperidinylimidazole is_a: CHEBI:48588 ! aminopiperidine [Term] id: CHEBI:20960 name: galactose phosphate synonym: "galactose phosphate" EXACT [ChEBI:] synonym: "galactose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 ! aldohexose phosphate [Term] id: CHEBI:20961 name: D-galactoside synonym: "D-galactoside" EXACT [ChEBI:] synonym: "D-galactosides" RELATED [ChEBI:] is_a: CHEBI:24163 ! galactoside [Term] id: CHEBI:20964 name: D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide is_a: CHEBI:20971 ! D-galactosyl-N-acetyl-D-glucosaminyl-(1->3)-D-galactosyl-(1->4)-D-glucosylceramide [Term] id: CHEBI:20966 name: D-galactosyl-1,4beta-D-glucosyl group is_a: CHEBI:24281 ! glucosyl groups [Term] id: CHEBI:20970 name: D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine is_a: CHEBI:18216 ! beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer [Term] id: CHEBI:20971 name: D-galactosyl-N-acetyl-D-glucosaminyl-(1->3)-D-galactosyl-(1->4)-D-glucosylceramide is_a: CHEBI:36507 ! D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide [Term] id: CHEBI:209807 name: cefoxitin alt_id: CHEBI:3500 alt_id: CHEBI:41436 alt_id: CHEBI:417709 alt_id: CHEBI:423450 alt_id: CHEBI:471714 alt_id: CHEBI:530455 alt_id: CHEBI:533817 alt_id: CHEBI:558618 alt_id: CHEBI:607696 alt_id: CHEBI:607995 alt_id: CHEBI:658070 def: "A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side groups. It is resistant to beta-lactamase." [] synonym: "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H17N3O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefoxitin" RELATED INN [KEGG DRUG:] synonym: "Cefoxitin" EXACT [ChemIDplus:] synonym: "cefoxitina" RELATED INN [ChemIDplus:] synonym: "cefoxitine" RELATED INN [ChemIDplus:] synonym: "cefoxitinum" RELATED INN [ChemIDplus:] synonym: "ceftoxitin" RELATED INN [ChemIDplus:] synonym: "Cephoxitin" RELATED [ChemIDplus:] synonym: "CFX" RELATED [KEGG DRUG:] synonym: "InChI=1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1/f/h18,21H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZOZEZRFJCJXNZ-BPLXXLJGDR" RELATED InChIKey [ChEBI:] synonym: "Rephoxitin" RELATED [ChemIDplus:] xref: Beilstein:4216947 "Beilstein Registry Number" xref: ChEMBL:17043131 "PubMed citation" xref: ChEMBL:17178800 "PubMed citation" xref: ChEMBL:17220412 "PubMed citation" xref: ChEMBL:17353248 "PubMed citation" xref: ChEMBL:17387156 "PubMed citation" xref: ChEMBL:17923492 "PubMed citation" xref: ChEMBL:18056283 "PubMed citation" xref: ChEMBL:18070972 "PubMed citation" xref: ChEMBL:8360877 "PubMed citation" xref: ChemIDplus:35607-66-0 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: DrugBank:DB01331 "DrugBank" xref: KEGG COMPOUND:35607-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C06887 "KEGG COMPOUND" xref: KEGG DRUG:D02345 "KEGG DRUG" xref: Patent:DE2129675 "Patent" xref: Patent:DE2203653 "Patent" xref: Patent:US4297488 "Patent" xref: PDBeChem:CFX "PDBeChem" is_a: CHEBI:55429 ! cephamycin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53655 ! cefoxitin(1-) [Term] id: CHEBI:20984 name: D-gluconate adduct synonym: "D-gluconate adduct" EXACT [ChEBI:] synonym: "D-gluconate adducts" RELATED [ChEBI:] is_a: CHEBI:33804 ! gluconates [Term] id: CHEBI:20993 name: aldehydo-D-glucosamine def: "A D-glucosamine that has formula C6H13NO5." [] synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZHXIRIBWMQPQF-SLPGGIOYBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1724602 "Beilstein Registry Number" xref: ChemIDplus:3416-24-8 "CAS Registry Number" is_a: CHEBI:17315 ! D-glucosamine relationship: has_functional_parent CHEBI:42758 ! aldehydo-D-glucose [Term] id: CHEBI:20995 name: aldehydo-D-glucosamine 6-phosphate def: "A D-glucosamine 6-phosphate that has formula C6H14NO8P." [] synonym: "(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] synonym: "D-glucosamine-6-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEJSSXDYDSUOOZ-AMXJKQDCDY" RELATED InChIKey [ChEBI:] xref: Beilstein:1728864 "Beilstein Registry Number" xref: ChemIDplus:3616-42-0 "CAS Registry Number" is_a: CHEBI:12962 ! D-glucosamine 6-phosphate relationship: has_functional_parent CHEBI:20993 ! aldehydo-D-glucosamine [Term] id: CHEBI:21005 name: D-glucose bisphosphate synonym: "D-glucose bisphosphate" EXACT [ChEBI:] synonym: "D-glucose bisphosphates" RELATED [ChEBI:] is_a: CHEBI:21008 ! glucose phosphate [Term] id: CHEBI:21006 name: D-glucose monophosphate synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-glucose monophosphate" EXACT [ChEBI:] synonym: "D-glucose monophosphates" RELATED [ChEBI:] is_a: CHEBI:21008 ! glucose phosphate relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:21008 name: glucose phosphate synonym: "glucose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 ! aldohexose phosphate [Term] id: CHEBI:21010 name: D-glucosyl-D-mannose def: "A glycosylmannose with both components having D-configuration." [] is_a: CHEBI:35318 ! glycosylmannose [Term] id: CHEBI:210180 name: 5-\{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide alt_id: CHEBI:47065 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:21020 name: D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycan is_a: CHEBI:24161 ! galactosaminylproteoglycan [Term] id: CHEBI:21021 name: D-glucuronyl-N-glycine is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:21037 name: aldohexose phosphate synonym: "aldohexose phosphate" EXACT [ChEBI:] synonym: "aldohexose phosphates" RELATED [ChEBI:] is_a: CHEBI:35131 ! aldose phosphate is_a: CHEBI:47878 ! hexose phosphate [Term] id: CHEBI:21040 name: D-idarate(2-) def: "An idarate(2-) that has formula C6H8O8." [] synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "D-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-XTVHNKLZDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35385 ! idarate(2-) relationship: is_conjugate_base_of CHEBI:35386 ! D-idarate(1-) relationship: is_enantiomer_of CHEBI:21332 ! L-idarate(2-) [Term] id: CHEBI:21041 name: D-idaric acid def: "An idaric acid that has formula C6H10O8." [] synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "D-idaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-QIEXGMBUDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:24765 ! idaric acid relationship: is_conjugate_acid_of CHEBI:35386 ! D-idarate(1-) relationship: is_enantiomer_of CHEBI:21333 ! L-idaric acid [Term] id: CHEBI:21048 name: D-mannarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen D-mannarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35388 ! mannarate(1-) relationship: is_conjugate_acid_of CHEBI:37535 ! D-mannarate(2-) relationship: is_conjugate_base_of CHEBI:21049 ! D-mannaric acid relationship: is_enantiomer_of CHEBI:21358 ! L-mannarate(1-) [Term] id: CHEBI:21049 name: D-mannaric acid def: "A mannaric acid that has formula C6H10O8." [] synonym: "[H][C@@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "D-mannaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-YOHPJUGADE" RELATED InChIKey [ChEBI:] xref: Beilstein:1728112 "Beilstein Registry Number" is_a: CHEBI:25161 ! mannaric acid relationship: is_conjugate_acid_of CHEBI:21048 ! D-mannarate(1-) relationship: is_enantiomer_of CHEBI:21359 ! L-mannaric acid [Term] id: CHEBI:21054 name: mannonic acid is_a: CHEBI:33776 ! mannonic acids relationship: is_conjugate_acid_of CHEBI:33526 ! mannonate [Term] id: CHEBI:21056 name: 2-amino-2-deoxy-D-mannonic acid def: "A mannonic acid that has formula C6H13NO6." [] synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] synonym: "D-mannosaminic acid" RELATED [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3+,4-,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-BFFXQDHUDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33776 ! mannonic acids relationship: has_functional_parent CHEBI:33076 ! D-mannonic acid [Term] id: CHEBI:21060 name: mannose phosphate synonym: "mannose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 ! aldohexose phosphate [Term] id: CHEBI:21068 name: D-polygalacturonic acid is_a: CHEBI:35576 ! polygalacturonic acid [Term] id: CHEBI:21077 name: D-ribonic acid def: "A ribonic acid that has formula C5H10O6." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H10O6" RELATED FORMULA [ChEBI:] synonym: "D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-DZKLLWGODL" RELATED InChIKey [ChEBI:] xref: Beilstein:1724264 "Beilstein Registry Number" is_a: CHEBI:33511 ! ribonic acid relationship: is_conjugate_acid_of CHEBI:17773 ! D-ribonate [Term] id: CHEBI:21080 name: ribose diphosphate synonym: "ribose diphosphate" EXACT [ChEBI:] synonym: "ribose diphosphates" RELATED [ChEBI:] is_a: CHEBI:26562 ! ribose phosphate [Term] id: CHEBI:21092 name: D-glucitol 3-phosphate def: "An alditol 3-phosphate that has formula C6H15O9P." [] synonym: "3-O-phosphono-D-glucitol" RELATED [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H15O9P" RELATED FORMULA [ChEBI:] synonym: "D-glucitol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-sorbitol 3-phosphate" RELATED [ChEBI:] synonym: "InChI=1/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSCVCIHYYQHRMQ-KCEOQOKWDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:22293 ! alditol 3-phosphate is_a: CHEBI:26725 ! glucitol phosphate relationship: has_functional_parent CHEBI:17924 ! D-glucitol [Term] id: CHEBI:21099 name: D-tagaturonic acid def: "A tagaturonic acid that has formula C6H10O7." [] synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "D-arabino-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-JLWMHZCLDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:26845 ! tagaturonic acid relationship: is_conjugate_acid_of CHEBI:17886 ! D-tagaturonate [Term] id: CHEBI:211 name: (3S)-3-isopropenyl-6-oxoheptanoate def: "A 6-oxo monocarboxylic acid anion that has formula C10H15O3." [] synonym: "(3S)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:] synonym: "(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:] synonym: "(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1/fC10H15O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-DLGVRUMBDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11419 "KEGG COMPOUND" is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:32362 ! heptanoate relationship: is_conjugate_base_of CHEBI:37291 ! (3S)-3-isopropenyl-6-oxoheptanoic acid relationship: is_enantiomer_of CHEBI:29001 ! (3R)-3-isopropenyl-6-oxoheptanoate [Term] id: CHEBI:21100 name: D-altrarate(1-) def: "An altrarate(1-) that has formula C6H9O8." [] synonym: "[H+].O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "D-talarate" RELATED [ChEBI:] synonym: "hydrogen D-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m0/s1/fC6H8O8.H/q-2;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-KHLCVRMKDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:35389 ! altrarate(1-) relationship: is_conjugate_acid_of CHEBI:37546 ! D-altrarate(2-) relationship: is_conjugate_base_of CHEBI:21101 ! D-altraric acid relationship: is_enantiomer_of CHEBI:21397 ! L-altrarate(1-) [Term] id: CHEBI:21101 name: D-altraric acid def: "An altraric acid that has formula C6H10O8." [] synonym: "(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" RELATED [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "D-altraric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-talaric acid" RELATED [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-HXEFLCKXDY" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1728115 "Beilstein Registry Number" is_a: CHEBI:26847 ! altraric acid relationship: is_conjugate_acid_of CHEBI:21100 ! D-altrarate(1-) relationship: is_enantiomer_of CHEBI:21398 ! L-altraric acid [Term] id: CHEBI:21135 name: Fe3S2 iron-sulfur cluster is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21136 name: Fe3S3 iron-sulfur cluster is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21137 name: tri-mu-sulfido-mu3-sulfido-triiron synonym: "4Fe-4S" RELATED [UniProt:] synonym: "[3Fe-4S] cluster" RELATED [IUBMB:] synonym: "[Fe3S4]" RELATED [ChEBI:] synonym: "[Fe3S4] cluster" RELATED [ChEBI:] synonym: "cuboidal Fe3S4 cluster" RELATED [COMe:] synonym: "FE3-S4 CLUSTER" RELATED [PDBeChem:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron" EXACT IUPAC_NAME [IUPAC:] xref: COMe:MOL000132 "COMe" xref: PDBeChem:FS3 "PDBeChem" is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21138 name: Fe4S2 iron-sulfur cluster is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21140 name: Fe4S5 iron-sulfur cluster is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21141 name: Fe6S6 iron-sulfur cluster is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21142 name: Fe7S9 iron-sulfur cluster is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21143 name: Fe8S7 iron-sulfur cluster is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21144 name: FeS iron-sulfur cluster is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:21161 name: GDP-D-mannuronic acid def: "A GDP-sugar that has formula C16H23N5O17P2." [] synonym: "C16H23N5O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "GDP-D-mannuronic acid" EXACT [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1/f/h20,28,30,32H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DNBSDUDYNPJVCN-WVFBPVKPDY" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00976 "KEGG COMPOUND" is_a: CHEBI:21169 ! GDP-sugar relationship: is_conjugate_acid_of CHEBI:17466 ! GDP-D-mannuronate [Term] id: CHEBI:21164 name: GDP-L-mannose def: "A GDP-mannose that has formula C16H25N5O16P2." [] synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "guanosine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1/f/h20,29,31H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-WQVABJDQDC" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:21168 ! GDP-mannose [Term] id: CHEBI:21165 name: GDP-alpha-D-mannosylchitobiosyldiphosphodolichol is_a: CHEBI:23102 ! chitobiosyldiphosphodolichol is_a: CHEBI:35244 ! nucleotide-oligosaccharide [Term] id: CHEBI:21167 name: GDP-hexose synonym: "GDP-hexose" EXACT [ChEBI:] synonym: "GDP-hexoses" RELATED [ChEBI:] is_a: CHEBI:21169 ! GDP-sugar [Term] id: CHEBI:21168 name: GDP-mannose synonym: "GDP-mannoses" RELATED [ChEBI:] is_a: CHEBI:21167 ! GDP-hexose [Term] id: CHEBI:21169 name: GDP-sugar synonym: "GDP-sugar" EXACT [ChEBI:] synonym: "GDP-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 ! nucleotide-sugar relationship: has_functional_parent CHEBI:17552 ! GDP [Term] id: CHEBI:21180 name: Glc3Man9(GlcNAc)2 is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:25174 ! mannooligosaccharide [Term] id: CHEBI:21182 name: quinacrine mustard dihydrochloride def: "A hydrochloride that has formula C23H30Cl5N3O." [] synonym: "[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:] synonym: "C23H30Cl5N3O" RELATED FORMULA [ChEBI:] synonym: "ICR 10" RELATED [ChemIDplus:] synonym: "InChI=1/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H/fC23H28Cl3N3O.2Cl.2H/h27H;2*1h;;/q;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JETDZFFCRPFPDH-MLUFLJINCS" RELATED InChIKey [ChEBI:] synonym: "mepacrine mustard dihydrochloride" RELATED [ChemIDplus:] synonym: "N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "quinacrine mustard dihydrochloride" EXACT [ChemIDplus:] xref: Beilstein:3819822 "Beilstein Registry Number" xref: ChemIDplus:4213-45-0 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:37595 ! quinacrine mustard relationship: has_role CHEBI:24853 ! intercalator [Term] id: CHEBI:21183 name: ICR-170 def: "An acridine that has formula C21H27Cl4N3O." [] synonym: "acridine mustard" RELATED [ChemIDplus:] synonym: "C21H27Cl4N3O" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "ICR 170" RELATED [ChemIDplus:] synonym: "InChI=1/C21H25Cl2N3O.2ClH/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21;;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25);2*1H/f/h24H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=PWGOWIIEVDAYTC-OPFRJLKWCM" RELATED InChIKey [ChEBI:] synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-N-ethyl-1,3-propanediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:146-59-8 "CAS Registry Number" is_a: CHEBI:22213 ! acridines relationship: has_part CHEBI:37594 ! N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine relationship: has_role CHEBI:24853 ! intercalator [Term] id: CHEBI:21184 name: Janus Green B chloride def: "An organic chloride salt that has formula C30H31ClN6." [] synonym: "3-(diethylamino)-7-((4-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "3-(diethylamino)-7-((p-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c4ccccc4)c2c1)\\N=N\\c5ccc(cc5)N(C)C" RELATED SMILES [ChEBI:] synonym: "C30H31ClN6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1/fC30H31N6.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXACTDWGHQXLGW-HNJAWGSBCC" RELATED InChIKey [ChEBI:] synonym: "Janus Green B" RELATED [ChemIDplus:] synonym: "Janus Green V" RELATED [ChemIDplus:] xref: Beilstein:9748061 "Beilstein Registry Number" xref: ChemIDplus:2869-83-2 "CAS Registry Number" xref: Patent:US2882209 "Patent" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:51070 ! Janus Green B cation relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:21188 name: L-2'-bromophenylalanine is_a: CHEBI:22933 ! bromophenylalanine [Term] id: CHEBI:212 name: (3S)-3-isopropenyl-6-oxoheptanoyl-CoA synonym: "(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VMTHAXKUEKKCEY-XYZYANJTDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37283 ! heptanoyl-CoA relationship: has_functional_parent CHEBI:37291 ! (3S)-3-isopropenyl-6-oxoheptanoic acid [Term] id: CHEBI:2120 name: cardol alt_id: CHEBI:263184 def: "Resorcinol substituted at position 5 by a pentadecyl chain." [] synonym: "5-pentadecylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Pentadecylresorcinol" RELATED [KEGG COMPOUND:] synonym: "C21H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cardol" EXACT [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVVSCMOUFCNCGX-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1982742 "Beilstein Registry Number" xref: ChemIDplus:3158-56-3 "CAS Registry Number" xref: CiteXplore:3742608 "PubMed citation" xref: KEGG COMPOUND:3158-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C10809 "KEGG COMPOUND" is_a: CHEBI:52679 ! 5-alkylresorcinol [Term] id: CHEBI:21203 name: L-2-aminohexanoate def: "An alpha-amino-acid anion that has formula C6H12NO2." [] synonym: "(2S)-2-aminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-aminohexanoate" RELATED [ChEBI:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1/t5-/m0/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-BNGFPBOODB" RELATED InChIKey [ChEBI:] synonym: "L-2-Aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:] xref: Beilstein:4964325 "Beilstein Registry Number" xref: Gmelin:2380914 "Gmelin Registry Number" xref: KEGG COMPOUND:C01933 "KEGG COMPOUND" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:18347 ! L-2-aminohexanoic acid [Term] id: CHEBI:21208 name: L-3'-bromophenylalanine is_a: CHEBI:22933 ! bromophenylalanine [Term] id: CHEBI:21212 name: L-4'-bromophenylalanine is_a: CHEBI:22933 ! bromophenylalanine [Term] id: CHEBI:21215 name: L-6'-bromotryptophan synonym: "InChI=1/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAORYCZPERQARS-GTNTULIADH" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:22930 ! bromoamino acid is_a: CHEBI:27164 ! tryptophan derivative is_a: CHEBI:52514 ! bromoindole [Term] id: CHEBI:21217 name: L-alanine amide is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:22475 ! amino acid amide [Term] id: CHEBI:212224 name: 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine alt_id: CHEBI:44442 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48503 ! nitrosopyrimidine [Term] id: CHEBI:21225 name: L-arabinarate(1-) synonym: "C5H7O7" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-arabinarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35393 ! arabinarate(1-) relationship: is_conjugate_acid_of CHEBI:37544 ! L-arabinarate(2-) relationship: is_conjugate_base_of CHEBI:21226 ! L-arabinaric acid relationship: is_enantiomer_of CHEBI:20909 ! D-arabinarate(1-) [Term] id: CHEBI:21226 name: L-arabinaric acid def: "An arabinaric acid that has formula C5H8O7." [] synonym: "[H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H8O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m1/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-MQVJAXETDE" RELATED InChIKey [ChEBI:] synonym: "L-arabinaric acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1726877 "Beilstein Registry Number" is_a: CHEBI:22592 ! arabinaric acid relationship: is_conjugate_acid_of CHEBI:21225 ! L-arabinarate(1-) relationship: is_enantiomer_of CHEBI:20910 ! D-arabinaric acid [Term] id: CHEBI:21236 name: L-arginine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:22617 ! arginine derivative [Term] id: CHEBI:21239 name: arogenic acid def: "A modified amino acid that has formula C10H13NO5." [] synonym: "1-(2-amino-2-carboxyethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "arogenic acid" EXACT [ChemIDplus:] synonym: "C10H13NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIEILDYWGANZNH-YENFCIRVCF" RELATED InChIKey [ChEBI:] synonym: "NC(CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "pretyrosine" RELATED [ChemIDplus:] xref: ChemIDplus:53078-86-7 "CAS Registry Number" is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:2124 name: 5-pyridoxolactone def: "A furopyridine that has formula C8H7NO3." [] synonym: "5-pyridoxic acid lactone" RELATED [ChemIDplus:] synonym: "5-Pyridoxolactone" EXACT [KEGG COMPOUND:] synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc2C(=O)OCc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PPAXBSPBIWBREI-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:140335 "Beilstein Registry Number" xref: ChemIDplus:4543-56-0 "CAS Registry Number" xref: KEGG COMPOUND:C06052 "KEGG COMPOUND" is_a: CHEBI:25000 ! lactone is_a: CHEBI:38197 ! furopyridine relationship: has_functional_parent CHEBI:16409 ! 5-pyridoxic acid [Term] id: CHEBI:21241 name: vitamin C synonym: "Vitamin C" EXACT [ChEBI:] synonym: "vitamina C" RELATED [ChEBI:] synonym: "vitamine C" RELATED [ChEBI:] synonym: "vitaminum C" RELATED [ChEBI:] is_a: CHEBI:27314 ! water-soluble vitamin [Term] id: CHEBI:21243 name: L-asparagine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:52987 ! L-asparagine derivative [Term] id: CHEBI:21248 name: L-aspartic 1-amide def: "An aspartic 1-amide that has formula C4H8N2O3." [] synonym: "(3S)-3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1/f/h7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMLJIHNCYNOQEQ-SKKHDIOXDJ" RELATED InChIKey [ChEBI:] synonym: "L-alpha-asparagine" RELATED [ChEBI:] synonym: "L-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "N[C@@H](CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723521 "Beilstein Registry Number" is_a: CHEBI:49010 ! aspartic 1-amide relationship: is_enantiomer_of CHEBI:49011 ! D-aspartic 1-amide [Term] id: CHEBI:21251 name: L-beta-carboxyaspartic acid is_a: CHEBI:22661 ! aspartic acid derivative is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:21253 name: L-beta-methylthioasparagine is_a: CHEBI:52987 ! L-asparagine derivative [Term] id: CHEBI:21254 name: L-beta-methylthioaspartic acid is_a: CHEBI:22661 ! aspartic acid derivative [Term] id: CHEBI:21260 name: cysteic acid synonym: "InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOYSCVBGLVSOL-AOTPWWKUCU" RELATED InChIKey [ChEBI:] synonym: "NC(CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:37793 ! amino sulfonic acid is_a: CHEBI:38031 ! carboxyalkanesulfonic acid [Term] id: CHEBI:21262 name: L-cysteine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:21263 name: L-cysteine coenzyme A disulfide is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:21264 name: L-cysteine glutathione disulfide is_a: CHEBI:17078 ! L-gamma-glutamyl-L-cysteinyl-beta-alanine [Term] id: CHEBI:21265 name: L-cysteine methyl disulfide is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:21266 name: L-cysteine methyl ester is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:21267 name: L-cysteine oxazolecarboxylic acid is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:21268 name: L-cysteine oxazolinecarboxylic acid is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:38328 ! oxazolinecarboxylic acid [Term] id: CHEBI:21270 name: L-cysteine sulfenic acid is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:21272 name: L-cysteine thiazolecarboxylic acid is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:21273 name: (L-cysteinato)(molybdopterin)molybdenum is_a: CHEBI:21275 ! L-cysteinyl molybdopterin relationship: has_functional_parent CHEBI:29950 ! L-cysteine residue [Term] id: CHEBI:21274 name: (L-cysteinato)bis(molybdopterin guanine dinucleotide)molybdenum relationship: has_functional_parent CHEBI:29950 ! L-cysteine residue [Term] id: CHEBI:21275 name: L-cysteinyl molybdopterin is_a: CHEBI:35203 ! molybdopterins relationship: has_role CHEBI:25372 ! molybdopterin cofactor [Term] id: CHEBI:21277 name: L-cysteinyl-L-histidino-homocitryl molybdenum heptairon nonasulfide is_a: CHEBI:21142 ! Fe7S9 iron-sulfur cluster [Term] id: CHEBI:21282 name: (3S,5S)-3,5-diaminohexanoate synonym: "C[C@H](N)C[C@H](N)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p-1/t4-,5-/m0/s1/fC6H13N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGDLSXMSQYUVSJ-MQCLWNFGDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:59561 ! diamino acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate [Term] id: CHEBI:21285 name: erythro-4-hydroxy-L-glutamic acid alt_id: CHEBI:432945 def: "A glutamic acid derivative that has formula C5H9NO5." [] synonym: "(2S,4R)-2-amino-4-hydroxypentanedioic acid" RELATED [IUPAC:] synonym: "(4S)-4-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-CXNLYDIODI" RELATED InChIKey [ChEBI:] synonym: "L-erythro-4-hydroxyglutamic acid" RELATED [ChEBI:] synonym: "N[C@@H](C[C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725871 "Beilstein Registry Number" xref: ChEBI:C05947 "KEGG COMPOUND" is_a: CHEBI:24315 ! glutamic acid derivative relationship: has_functional_parent CHEBI:16015 ! L-glutamic acid [Term] id: CHEBI:21286 name: L-erythro-beta-hydroxyasparagine is_a: CHEBI:52987 ! L-asparagine derivative [Term] id: CHEBI:21288 name: L-erythrose def: "An erythrose that has formula C4H8O4." [] synonym: "[H][C@](O)(CO)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBSYETUWUMLBZ-DMTCNVIQBE" RELATED InChIKey [ChEBI:] synonym: "L-(+)-Erythrose" RELATED [ChemIDplus:] synonym: "L-erythro-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-erythrose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33946 ! erythrose [Term] id: CHEBI:2129 name: 5-fluorodeoxyuridine monophosphate is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:21291 name: L-fuconate def: "A fuconate that has formula C6H11O6." [] synonym: "6-deoxy-L-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1/fC6H11O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-AUQGCYOTDH" RELATED InChIKey [ChEBI:] synonym: "L-Fuconate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01720 "KEGG COMPOUND" is_a: CHEBI:24115 ! fuconate relationship: is_conjugate_base_of CHEBI:17291 ! L-fuconic acid [Term] id: CHEBI:21299 name: L-gamma-carboxyglutamic acid is_a: CHEBI:23024 ! carboxyamino acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:21305 name: L-glutamic acid 1-amide is_a: CHEBI:22475 ! amino acid amide [Term] id: CHEBI:21306 name: L-glutamic acid 5-methyl ester is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:21307 name: L-glutamimide is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:48589 ! piperidone [Term] id: CHEBI:21309 name: L-glutamine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:24317 ! L-glutamine derivative [Term] id: CHEBI:2131 name: 5-methyl-3-isoxazolyl sulfate def: "A heterocyclyl sulfate that has formula C4H5NO5S." [] synonym: "5-Methyl-3-isoxazolyl sulfate" EXACT [KEGG COMPOUND:] synonym: "5-methylisoxazol-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(OS(O)(=O)=O)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RQDUXWSGZLYVCI-BRMMOCHJCR" RELATED InChIKey [ChEBI:] xref: Beilstein:1107973 "Beilstein Registry Number" xref: KEGG COMPOUND:C11105 "KEGG COMPOUND" is_a: CHEBI:37839 ! heterocyclyl sulfate is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:21311 name: L-glutamyl 5-glycerophosphoethanolamine is_a: CHEBI:24317 ! L-glutamine derivative is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:21313 name: L-glutamyl ester is_a: CHEBI:46874 ! alpha-amino acid ester [Term] id: CHEBI:213138 name: 4-(\{6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile alt_id: CHEBI:47148 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:21314 name: glutamyl phosphate synonym: "glutamyl phosphates" RELATED [ChEBI:] is_a: CHEBI:36951 ! aminoacyl phosphate [Term] id: CHEBI:21315 name: L-glutamyl-5-poly(ADP-ribose) is_a: CHEBI:24315 ! glutamic acid derivative relationship: has_functional_parent CHEBI:16960 ! 5-deoxy-D-ribofuranos-5-yl-ADP [Term] id: CHEBI:21332 name: L-idarate(2-) def: "An idarate(2-) that has formula C6H8O8." [] synonym: "[H][C@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-OXOXWFRYDP" RELATED InChIKey [ChEBI:] synonym: "L-idarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35385 ! idarate(2-) relationship: is_conjugate_base_of CHEBI:35387 ! L-idarate(1-) relationship: is_enantiomer_of CHEBI:21040 ! D-idarate(2-) [Term] id: CHEBI:213323 name: 1,2,3,4-tetrahydroquinoline def: "The 1,2,3,4-tetrahydro derivative of quinoline." [] synonym: "1,2,3,4-Tetrahydrochinoline" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrahydroquinoline" EXACT [ChemIDplus:] synonym: "C1CNc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "C9H11N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LBUJPTNKIBCYBY-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Tetrahydroquinoline" RELATED [NIST Chemistry WebBook:] xref: Beilstein:116149 "Beilstein Registry Number" xref: ChemIDplus:635-46-1 "CAS Registry Number" xref: Gmelin:27202 "Gmelin Registry Number" xref: NIST Chemistry WebBook:635-46-1 "CAS Registry Number" is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:21333 name: L-idaric acid def: "An idaric acid that has formula C6H10O8." [] synonym: "[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-GFUAHKNDDH" RELATED InChIKey [ChEBI:] synonym: "L-idaric acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24765 ! idaric acid relationship: is_conjugate_acid_of CHEBI:35387 ! L-idarate(1-) relationship: is_enantiomer_of CHEBI:21041 ! D-idaric acid [Term] id: CHEBI:21336 name: L-idonic acid def: "An idonic acid that has formula C6H12O7." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-WAWNUFGVDT" RELATED InChIKey [ChEBI:] synonym: "L-idonic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:21337 ! idonic acid relationship: is_conjugate_acid_of CHEBI:17796 ! L-idonate [Term] id: CHEBI:21337 name: idonic acid synonym: "C6H12O7" RELATED FORMULA [ChEBI:] synonym: "L-idonic acids" RELATED [ChEBI:] is_a: CHEBI:33779 ! idonic acids relationship: is_conjugate_acid_of CHEBI:33529 ! idonate [Term] id: CHEBI:21338 name: L-iduronate def: "An iduronate that has formula C6H9O7." [] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-PRHOORAQDN" RELATED InChIKey [ChEBI:] synonym: "L-iduronate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33820 ! iduronate relationship: is_conjugate_base_of CHEBI:28481 ! L-iduronic acid [Term] id: CHEBI:21342 name: L-isoglutamyl-polyglutamic acid is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:21343 name: L-isoglutamyl-polyglycine is_a: CHEBI:25676 ! oligopeptide [Term] id: CHEBI:21345 name: L-isoleucine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:24899 ! isoleucine derivative [Term] id: CHEBI:21347 name: L-lanthionine def: "A lanthionine that has formula C6H12N2O4S." [] synonym: "(2R,2'R)-3,3'-sulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-S-(2-amino-2-carboxyethyl)-L-cysteine" RELATED [ChEBI:] synonym: "(R,R)-2,6-diamino-4-thiaheptanedioic acid" RELATED [ChEBI:] synonym: "(R,R)-3,3'-thiobis-(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "(R,R)-bis(2-amino-2-carboxyethyl)sulfide" RELATED [ChEBI:] synonym: "3,3'-thiobis-L-alanine" RELATED [ChEBI:] synonym: "C6H12N2O4S" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWPCPZJAHOETAG-JYGOYGMTDF" RELATED InChIKey [ChEBI:] synonym: "L-lanthionine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:922-55-4 "CAS Registry Number" is_a: CHEBI:25013 ! lanthionine [Term] id: CHEBI:21349 name: L-leucine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:25018 ! L-leucine derivative [Term] id: CHEBI:21353 name: L-lysine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21354 name: methyl L-lysinate def: "The ester formed by conjugating L-lysine with methanol." [] synonym: "C7H16N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N)CCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPNBUPJZFJCCIQ-LURJTMIEBY" RELATED InChIKey [ChEBI:] synonym: "L-lysine methyl ester" RELATED [ChEBI:] synonym: "Methyl lysinate" RELATED [ChemIDplus:] xref: Beilstein:1723127 "Beilstein Registry Number" xref: ChemIDplus:687-64-9 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:25095 ! L-lysine derivative is_a: CHEBI:35953 ! L-lysyl ester [Term] id: CHEBI:21355 name: L-lysine thiazolecarboxylic acid is_a: CHEBI:25095 ! L-lysine derivative is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:21356 name: L-lysinoalanine is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:21358 name: L-mannarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-mannarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35388 ! mannarate(1-) relationship: is_conjugate_acid_of CHEBI:37536 ! L-mannarate(2-) relationship: is_conjugate_base_of CHEBI:21359 ! L-mannaric acid relationship: is_enantiomer_of CHEBI:21048 ! D-mannarate(1-) [Term] id: CHEBI:21359 name: L-mannaric acid def: "A mannaric acid that has formula C6H10O8." [] synonym: "[H][C@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-AAQMGSMADZ" RELATED InChIKey [ChEBI:] synonym: "L-mannaric acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1728121 "Beilstein Registry Number" is_a: CHEBI:25161 ! mannaric acid relationship: is_conjugate_acid_of CHEBI:21358 ! L-mannarate(1-) relationship: is_enantiomer_of CHEBI:21049 ! D-mannaric acid [Term] id: CHEBI:21362 name: L-methionine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:25230 ! methionine derivative [Term] id: CHEBI:21363 name: L-methionine sulfone is_a: CHEBI:25230 ! methionine derivative is_a: CHEBI:35850 ! sulfone [Term] id: CHEBI:21368 name: L-ornithines is_a: CHEBI:25718 ! ornithines [Term] id: CHEBI:21371 name: L-phenylalanine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:25985 ! phenylalanine derivative [Term] id: CHEBI:21372 name: L-phenylalanine thiazolecarboxylic acid is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:21374 name: L-prolinamide alt_id: CHEBI:43707 def: "The carboxamide derivative of L-proline." [] synonym: "(S)-Pyrrolidine-2-carboxamide" RELATED [ChemIDplus:] synonym: "C5H10N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1/f/h6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VLJNHYLEOZPXFW-GBCUVCIGDG" RELATED InChIKey [ChEBI:] synonym: "L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "Prolinamide" RELATED [ChemIDplus:] xref: Beilstein:80807 "Beilstein Registry Number" xref: ChemIDplus:7531-52-4 "CAS Registry Number" xref: Gmelin:874252 "Gmelin Registry Number" xref: PDBeChem:LPD "PDBeChem" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46770 ! pyrrolidinecarboxamide relationship: is_conjugate_base_of CHEBI:58495 ! (2S)-2-carbamoylpyrrolidin-1-ium [Term] id: CHEBI:21376 name: rhamnonic acid synonym: "6-deoxymannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33781 ! rhamnonic acids relationship: is_conjugate_acid_of CHEBI:26544 ! rhamnonate [Term] id: CHEBI:21386 name: bis(molybdopterin guanine dinucleotide)(L-selenocysteinato)molybdenum is_a: CHEBI:37146 ! molybdopterin dinucleotide relationship: has_functional_parent CHEBI:30000 ! L-selenocysteine residue [Term] id: CHEBI:21389 name: L-serine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:21390 name: L-serine thiazolecarboxylic acid is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:21392 name: bis(molybdopterin guanine dinucleotide)(L-serinato)molybdenum is_a: CHEBI:37146 ! molybdopterin dinucleotide relationship: has_functional_parent CHEBI:29999 ! L-serine residue [Term] id: CHEBI:21393 name: L-seryl-5-imidazolinone glycine is_a: CHEBI:26649 ! serine derivative relationship: has_role CHEBI:23240 ! chromophore [Term] id: CHEBI:21397 name: L-altrarate(1-) def: "An altrarate(1-) that has formula C6H9O8." [] synonym: "[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m1/s1/fC6H8O8.H/q-2;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-HONAZHIHDM" RELATED InChIKey [ChEBI:] synonym: "L-talarate" RELATED [ChEBI:] is_a: CHEBI:35389 ! altrarate(1-) relationship: is_conjugate_acid_of CHEBI:37547 ! L-altrarate(2-) relationship: is_conjugate_base_of CHEBI:21398 ! L-altraric acid relationship: is_enantiomer_of CHEBI:21100 ! D-altrarate(1-) [Term] id: CHEBI:21398 name: L-altraric acid def: "An altraric acid that has formula C6H10O8." [] synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid" RELATED [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-LDKQUFRPDW" RELATED InChIKey [ChEBI:] synonym: "L-altraric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-talaric acid" RELATED [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1728118 "Beilstein Registry Number" is_a: CHEBI:26847 ! altraric acid relationship: is_conjugate_acid_of CHEBI:21397 ! L-altrarate(1-) relationship: is_enantiomer_of CHEBI:21101 ! D-altraric acid [Term] id: CHEBI:21404 name: L-threonine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:26987 ! threonine derivative [Term] id: CHEBI:21405 name: L-threose def: "A threose that has formula C4H8O4." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBSYETUWUMLBZ-IMJSIDKUBM" RELATED InChIKey [ChEBI:] synonym: "L-(+)-Threose" RELATED [ChemIDplus:] synonym: "L-threo-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Threose" EXACT [ChemIDplus:] xref: ChemIDplus:95-44-3 "CAS Registry Number" is_a: CHEBI:33947 ! threose [Term] id: CHEBI:21409 name: L-tryptophyl quinone is_a: CHEBI:21410 ! L-tryptophyl quinones [Term] id: CHEBI:21410 name: L-tryptophyl quinones is_a: CHEBI:22489 ! aminoacylquinone [Term] id: CHEBI:21412 name: L-tyrosine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:21415 name: L-tyrosyl ester is_a: CHEBI:46874 ! alpha-amino acid ester [Term] id: CHEBI:21418 name: L-valine amide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:27267 ! valine derivative [Term] id: CHEBI:21437 name: molybdenum cofactor def: "The molybdenum complex of the molybdopterin prosthetic group (ligand)." [] synonym: "Mo-molybdopterin cofactors" RELATED [ChEBI:] synonym: "molybdenum cofactor" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdenum cofactor" EXACT [ChemIDplus:] xref: ChemIDplus:73508-07-3 "CAS Registry Number" is_a: CHEBI:35202 ! molybdenum coordination entity relationship: has_role CHEBI:25372 ! molybdopterin cofactor [Term] id: CHEBI:21440 name: N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine is_a: CHEBI:36989 ! N-(adenosin-N(6)-ylcarbonyl)threonine [Term] id: CHEBI:214423 name: 4-(\{4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile alt_id: CHEBI:46180 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:21447 name: N,N,N-trimethyl-L-alanine is_a: CHEBI:25264 ! methyl-L-alanine [Term] id: CHEBI:21448 name: N,N-diethyl-m-toluamide is_a: CHEBI:22702 ! benzamides [Term] id: CHEBI:214480 name: loracarbef zwitterion def: "The zwitterionic form of loracarbef." [] synonym: "(6R,7S)-7-{[(2R)-2-ammonio-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2R)-2-ammonio-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C16H16ClN3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1/f/h18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=JAPHQRWPEGVNBT-MDBWNGDIDL" RELATED InChIKey [ChEBI:] synonym: "loracarbef" RELATED [ChEBI:] is_a: CHEBI:27369 ! zwitterion is_a: CHEBI:55504 ! carbacephem relationship: is_tautomer_of CHEBI:47544 ! loracarbef [Term] id: CHEBI:21457 name: N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine is_a: CHEBI:36989 ! N-(adenosin-N(6)-ylcarbonyl)threonine [Term] id: CHEBI:21458 name: N-[(9-beta-D-ribofuranosylpurin-6-yl)-N-methylcarbamoyl]threonine is_a: CHEBI:36989 ! N-(adenosin-N(6)-ylcarbonyl)threonine [Term] id: CHEBI:21466 name: N-(1-beta-glucosyloxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 ! indole-aspartic acid conjugate is_a: CHEBI:24821 ! indolyl carbohydrate is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:21468 name: N-(3,4-dichlorophenyl)malonate is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:15792 ! malonate(2-) [Term] id: CHEBI:21476 name: N-(L-arginino) taurine is_a: CHEBI:46761 ! dipeptide relationship: has_functional_parent CHEBI:15891 ! taurine [Term] id: CHEBI:21477 name: N-(L-glutamyl)-L-tyrosine is_a: CHEBI:24323 ! glutamyl-L-amino acid [Term] id: CHEBI:21478 name: N-(L-isoaspartyl)-L-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:21479 name: N-(L-isoaspartyl)-glycine is_a: CHEBI:24880 ! isoaspartyl-amino acid [Term] id: CHEBI:21480 name: N-[1-(4-O-beta-glucosyl-beta-glucosyl)oxindole-3-acetyl]-L-aspartic acid is_a: CHEBI:24820 ! indole-aspartic acid conjugate is_a: CHEBI:24821 ! indolyl carbohydrate is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:21482 name: N-(dioxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 ! indole-aspartic acid conjugate is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:21484 name: N-(indole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 ! indole-aspartic acid conjugate [Term] id: CHEBI:21487 name: N-(oxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 ! indole-aspartic acid conjugate is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:21489 name: N-D-glucosylarylamine is_a: CHEBI:22646 ! arylamine [Term] id: CHEBI:2149 name: 5beta-cyprinol sulfate def: "A steroid sulfate that has formula C27H48O8S." [] synonym: "3alpha,7alpha,12alpha,26-tetrahydroxy-5beta-cholestan-27-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Cyprinolsulfate" RELATED [LIPID MAPS:] synonym: "5beta-Cyprinolsulfate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C27H48O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=KAOLEMQCYWHOJQ-FQOKNXKXDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05468 "KEGG COMPOUND" xref: LIPID MAPS:LMST05020004 "LIPID MAPS instance" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:37913 ! 5beta-cyprinol [Term] id: CHEBI:21490 name: N-L-glutamyl-poly-L-glutamic acid is_a: CHEBI:26173 ! poly-L-glutamic acid [Term] id: CHEBI:21492 name: N-[(3-O-beta-glucosyl)dioxindole-3-acetyl]-L-aspartic acid is_a: CHEBI:24820 ! indole-aspartic acid conjugate is_a: CHEBI:24821 ! indolyl carbohydrate is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:21494 name: N-acetoxyarylamine is_a: CHEBI:22646 ! arylamine [Term] id: CHEBI:21498 name: N-acetyl-7-O-acetylneuraminic acid def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." [] synonym: "5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8?,9+,10+,11+,13-/m0/s1/f/h14,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUOKWMWKFGDUDQ-CZXZIGCRDQ" RELATED InChIKey [ChEBI:] xref: ChEBI:C04016 "KEGG COMPOUND" is_a: CHEBI:21569 ! N-acetyl-O-acetylneuraminic acid relationship: is_conjugate_acid_of CHEBI:28944 ! N-acetyl-7-O-acetylneuraminate [Term] id: CHEBI:21500 name: N-acetyl-9-O-acetylneuraminic acid def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." [] synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Anana" RELATED [ChemIDplus:] synonym: "9-O-Acetyl-N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "9-O-Acetylsialic acid" RELATED [ChemIDplus:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1/f/h14,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=NYWZBRWKDRMPAS-UCTARUBNDH" RELATED InChIKey [ChEBI:] xref: ChEBI:C04017 "KEGG COMPOUND" xref: ChemIDplus:55717-54-9 "CAS Registry Number" is_a: CHEBI:21569 ! N-acetyl-O-acetylneuraminic acid relationship: is_conjugate_acid_of CHEBI:28999 ! N-acetyl-9-O-acetylneuraminate [Term] id: CHEBI:21501 name: N-acetyl-D-amino acid alt_id: CHEBI:7109 def: "An N-acetyl-amino acid having D-configuration." [] synonym: "C4H6NO3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]([*])C(O)=O" RELATED SMILES [ChEBI:] synonym: "N-acetyl-D-amino acids" RELATED [ChEBI:] synonym: "N-Acetyl-D-amino-acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03135 "KEGG COMPOUND" is_a: CHEBI:15778 ! N-acyl-D-amino acid is_a: CHEBI:21575 ! N-acetyl-amino acid relationship: is_conjugate_acid_of CHEBI:58496 ! N-acetyl-D-amino acid anion [Term] id: CHEBI:21507 name: N-acetyl-D-galactosaminyl group is_a: CHEBI:24160 ! galactosaminyl group [Term] id: CHEBI:21509 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine is_a: CHEBI:51013 ! N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide [Term] id: CHEBI:21510 name: N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosylproteoglycan is_a: CHEBI:24171 ! galactosylproteoglycan [Term] id: CHEBI:21511 name: N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycan is_a: CHEBI:24161 ! galactosaminylproteoglycan [Term] id: CHEBI:215177 name: 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide alt_id: CHEBI:43051 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46908 ! imidazopyridine [Term] id: CHEBI:21519 name: N-acetyl-D-glucosamine 1-phosphate is_a: CHEBI:21635 ! N-acyl-D-glucosamine 1-phosphate [Term] id: CHEBI:21524 name: N-acetyl-D-glucosaminyl group def: "A glucosaminyl group having D-configuration and an N-acetyl substituent." [] synonym: "2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24272 ! glucosaminyl group [Term] id: CHEBI:21526 name: N-acetyl-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide is_a: CHEBI:23073 ! glycopentaosylceramide [Term] id: CHEBI:21532 name: N-acetyl-D-glucosaminyllipopolysaccharides is_a: CHEBI:16412 ! lipopolysaccharide [Term] id: CHEBI:21545 name: N-acetyl-L-amino acid def: "An L-amino acid having an N-acetyl substituent." [] is_a: CHEBI:21575 ! N-acetyl-amino acid is_a: CHEBI:21644 ! N-acyl-L-amino acid [Term] id: CHEBI:21547 name: N-acetyl-L-aspartic acid def: "A N-acyl-L-aspartic acid that has formula C6H9NO5." [] synonym: "(2S)-2-acetamidobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)butanedioic acid" RELATED [ChEBI:] synonym: "(S)-2-(acetylamino)succinic acid" RELATED [ChEBI:] synonym: "acetylaspartic acid" RELATED [ChemIDplus:] synonym: "C6H9NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/f/h7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTCCIMWXFLJLIA-QFPUNKQWDJ" RELATED InChIKey [ChEBI:] synonym: "N-acetylaspartic acid" RELATED [ChemIDplus:] xref: ChemIDplus:1726198 "Beilstein Registry Number" xref: ChemIDplus:997-55-7 "CAS Registry Number" is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:21647 ! N-acyl-L-aspartic acid relationship: has_functional_parent CHEBI:17053 ! L-aspartic acid relationship: is_conjugate_acid_of CHEBI:16953 ! N-acetyl-L-aspartate(2-) [Term] id: CHEBI:21549 name: N-acetyl-L-glutamate(1-) synonym: "(2S)-2-(acetylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/t5-/m0/s1/fC7H10NO5/h8H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMMMVDNIPUKGG-YQSZYRBADV" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 ! L-glutamate(1-) relationship: is_conjugate_acid_of CHEBI:44337 ! N-acetyl-L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:17533 ! N-acetyl-L-glutamic acid [Term] id: CHEBI:21553 name: N-acetyl-L-glutamine is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:21651 ! N-acyl-L-glutamine [Term] id: CHEBI:21555 name: N-acetyl-L-isoleucine is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:24899 ! isoleucine derivative [Term] id: CHEBI:21557 name: N-acetyl-L-methionine is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:25230 ! methionine derivative [Term] id: CHEBI:21560 name: N-acetyl-L-proline def: "A N-acetyl-L-amino acid that has formula C7H11NO3." [] synonym: "(2S)-1-acetylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "1-acetyl-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylproline" RELATED [ChemIDplus:] synonym: "C7H11NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNMSLDIYJOSUSW-GRKKCKJYDU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68-95-1 "CAS Registry Number" is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:21563 name: N-acetyl-L-tyrosine is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:21565 name: N-acetyl-L-valine is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:27267 ! valine derivative [Term] id: CHEBI:21569 name: N-acetyl-O-acetylneuraminic acid synonym: "N-acetyl-O-acetylneuraminic acids" RELATED [ChEBI:] is_a: CHEBI:21652 ! N-acyl-O-acetylneuraminic acid [Term] id: CHEBI:21575 name: N-acetyl-amino acid is_a: CHEBI:21653 ! N-acyl-amino acid is_a: CHEBI:22195 ! acetyl-amino acid [Term] id: CHEBI:21580 name: N-acetyl-beta-D-glucosaminyl-1,2-(N-acetyl-beta-D-glucosaminyl-1,6)-1,2-alpha-D-mannosyl-1,3(6)-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6(3))-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:21581 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3(6)-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl,1,6(3))-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:21582 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-(N-acetyl-beta-D-glucosaminyl-1,4)-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:21583 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-mannopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H70N3O30" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:21589 name: N-acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H70N3O30" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:21595 name: N-acetyl-beta-D-glycosaminyl glycopeptide def: "A glycopeptide having an N-acetyl-beta-D-glycosaminyl residue at the non-reducing end." [] synonym: "N-acetyl-beta-D-glycosaminyl glycopeptides" RELATED [ChEBI:] xref: ChEBI:C04502 "KEGG COMPOUND" is_a: CHEBI:24396 ! glycopeptide [Term] id: CHEBI:21601 name: N-acetyl-hexosamine synonym: "N-acetyl-hexosamine" EXACT [ChEBI:] synonym: "N-acetyl-hexosamines" RELATED [ChEBI:] is_a: CHEBI:21656 ! N-acyl-hexosamine [Term] id: CHEBI:21603 name: N-acetylaralkylamine is_a: CHEBI:18000 ! aralkylamine [Term] id: CHEBI:21604 name: N-acetylarylalkylamine is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:21605 name: N-acetylarylamine is_a: CHEBI:22646 ! arylamine [Term] id: CHEBI:21609 name: N-acetylglutathione is_a: CHEBI:21659 ! N-acylglutathione [Term] id: CHEBI:21615 name: 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose def: "A N-acetylmuramic acid that has formula C11H19NO8." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1/f/h12,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-FBXUYUBRDR" RELATED InChIKey [ChEBI:] synonym: "N-Acetylmuramic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:3085879 "Beilstein Registry Number" xref: KEGG COMPOUND:61633-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C02713 "KEGG COMPOUND" is_a: CHEBI:47965 ! N-acetylmuramic acid relationship: has_functional_parent CHEBI:7027 ! 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose relationship: is_conjugate_acid_of CHEBI:28881 ! 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose [Term] id: CHEBI:21619 name: N-acetylneuraminates synonym: "N-acetylneuraminate" RELATED [ChEBI:] is_a: CHEBI:21663 ! N-acylneuraminates [Term] id: CHEBI:21622 name: N-acetylneuraminic acids is_a: CHEBI:21664 ! N-acylneuraminic acid [Term] id: CHEBI:21626 name: N-acetylphenylalanine def: "A N-acetyl-amino acid that has formula C11H13NO3." [] synonym: "afalanina" RELATED INN [ChemIDplus:] synonym: "afalanine" RELATED INN [ChemIDplus:] synonym: "afalaninum" RELATED INN [ChemIDplus:] synonym: "C11H13NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQJSKKFNMDLON-ROUYVKNBCA" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-3-phenyl-DL-alanine" RELATED [ChemIDplus:] synonym: "N-acetylphenylalanine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2213851 "Beilstein Registry Number" xref: ChemIDplus:2901-75-9 "CAS Registry Number" is_a: CHEBI:21575 ! N-acetyl-amino acid is_a: CHEBI:25985 ! phenylalanine derivative relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:216265 name: 2-Amino-pentanedioic acid is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:18237 ! glutamic acid relationship: is_conjugate_acid_of CHEBI:29986 ! D-glutamate(1-) relationship: is_enantiomer_of CHEBI:16015 ! L-glutamic acid [Term] id: CHEBI:21634 name: N-acyl-D-glucosamine 1,6-bisphosphate synonym: "N-acyl-D-glucosamine 1,6-bisphosphate" EXACT [ChEBI:] synonym: "N-acyl-D-glucosamine 1,6-bisphosphates" RELATED [ChEBI:] is_a: CHEBI:21637 ! N-acyl-D-glucosamine phosphate [Term] id: CHEBI:21635 name: N-acyl-D-glucosamine 1-phosphate synonym: "N-acyl-D-glucosamine 1-phosphate" EXACT [ChEBI:] synonym: "N-acyl-D-glucosamine 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:21637 ! N-acyl-D-glucosamine phosphate [Term] id: CHEBI:21637 name: N-acyl-D-glucosamine phosphate synonym: "N-acyl-D-glucosamine phosphates" RELATED [ChEBI:] is_a: CHEBI:24269 ! glucosamine phosphate [Term] id: CHEBI:21638 name: N-acylglucosamine synonym: "N-acylglucosamine" EXACT [ChEBI:] synonym: "N-acylglucosamines" RELATED [ChEBI:] is_a: CHEBI:21656 ! N-acyl-hexosamine is_a: CHEBI:24271 ! glucosamines [Term] id: CHEBI:2164 name: 6-acetamido-3-aminohexanoic acid def: "A beta-amino acid that has formula C8H16N2O3." [] synonym: "6-Acetamido-3-aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "6-acetamido-3-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZWIPOSTWTKSV-QIQUEDJNCI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03846 "KEGG COMPOUND" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:33706 ! beta-amino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:17125 ! 6-acetamido-3-aminohexanoate relationship: is_tautomer_of CHEBI:58498 ! 6-acetamido-3-aminohexanoic acid zwitterion [Term] id: CHEBI:21644 name: N-acyl-L-amino acid is_a: CHEBI:21653 ! N-acyl-amino acid [Term] id: CHEBI:21645 name: N-acyl-L-arginine is_a: CHEBI:21644 ! N-acyl-L-amino acid is_a: CHEBI:22617 ! arginine derivative [Term] id: CHEBI:21647 name: N-acyl-L-aspartic acid def: "L-Aspartic acid substituted at nitrogen by an acyl group." [] synonym: "C5H6NO5R" RELATED FORMULA [ChEBI:] synonym: "N-acyl-L-aspartic acids" RELATED [ChEBI:] synonym: "OC(=O)C[C@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02715 "KEGG COMPOUND" is_a: CHEBI:21644 ! N-acyl-L-amino acid is_a: CHEBI:21654 ! N-acyl-aspartic acid relationship: has_functional_parent CHEBI:17053 ! L-aspartic acid relationship: is_conjugate_acid_of CHEBI:58497 ! N-acyl-L-aspartate(2-) [Term] id: CHEBI:21649 name: N-acyl-L-glutamate is_a: CHEBI:21650 ! N-acyl-L-glutamic acid [Term] id: CHEBI:2165 name: 6-acetamido-3-oxohexanoic acid def: "A 3-oxo monocarboxylic acid that has formula C8H13NO4." [] synonym: "3-keto-6-acetamidohexanoate" RELATED [ChemIDplus:] synonym: "6-Acetamido-3-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "6-acetamido-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/f/h9,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GICCYAKQXAHHKY-ULJANMDQCE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59403-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C03682 "KEGG COMPOUND" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:28422 ! 3-oxohexanoic acid relationship: is_conjugate_acid_of CHEBI:17982 ! 6-acetamido-3-oxohexanoate [Term] id: CHEBI:21650 name: N-acyl-L-glutamic acid is_a: CHEBI:21658 ! N-acylglutamic acid [Term] id: CHEBI:21651 name: N-acyl-L-glutamine is_a: CHEBI:21644 ! N-acyl-L-amino acid is_a: CHEBI:24317 ! L-glutamine derivative [Term] id: CHEBI:21652 name: N-acyl-O-acetylneuraminic acid synonym: "N-acyl-O-acetylneuraminic acid" EXACT [ChEBI:] synonym: "N-acyl-O-acetylneuraminic acids" RELATED [ChEBI:] is_a: CHEBI:26667 ! sialic acid [Term] id: CHEBI:21653 name: N-acyl-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:21654 name: N-acyl-aspartic acid is_a: CHEBI:22661 ! aspartic acid derivative [Term] id: CHEBI:21655 name: N-acylgalactosamine synonym: "N-acylgalactosamine" EXACT [ChEBI:] synonym: "N-acylgalactosamines" RELATED [ChEBI:] is_a: CHEBI:21656 ! N-acyl-hexosamine is_a: CHEBI:24156 ! galactosamine [Term] id: CHEBI:21656 name: N-acyl-hexosamine synonym: "N-acyl-hexosamine" EXACT [ChEBI:] synonym: "N-acyl-hexosamines" RELATED [ChEBI:] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:21657 name: N-acyl chitooligosaccharide is_a: CHEBI:23104 ! chitooligosaccharide relationship: has_role CHEBI:25573 ! nodulation factor [Term] id: CHEBI:21658 name: N-acylglutamic acid is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:21659 name: N-acylglutathione is_a: CHEBI:22229 ! acylglutathione [Term] id: CHEBI:21662 name: N-acylneuraminic acid phosphate synonym: "N-acylneuraminate phosphate" RELATED [ChEBI:] synonym: "N-acylneuraminic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:22529 ! amino sugar phosphate [Term] id: CHEBI:21663 name: N-acylneuraminates synonym: "N-acylneuraminate" RELATED [ChEBI:] is_a: CHEBI:25506 ! neuraminates [Term] id: CHEBI:21664 name: N-acylneuraminic acid synonym: "N-acylneuraminic acids" RELATED [ChEBI:] is_a: CHEBI:26667 ! sialic acid [Term] id: CHEBI:21666 name: N-adenylyl-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:21668 name: N-alanyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 ! glycosylphosphatidylinositolethanolamine [Term] id: CHEBI:21671 name: N-amidino-L-glutamic acid is_a: CHEBI:21672 ! N-amidino-amino acid is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:21672 name: N-amidino-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:21674 name: N-aminoacyl-amino acid is_a: CHEBI:21653 ! N-acyl-amino acid [Term] id: CHEBI:21675 name: N-asparaginyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 ! glycosylphosphatidylinositolethanolamine [Term] id: CHEBI:21676 name: N-aspartyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 ! glycosylphosphatidylinositolethanolamine [Term] id: CHEBI:21681 name: N-benzoyl-D-arginines is_a: CHEBI:22617 ! arginine derivative [Term] id: CHEBI:21685 name: N-carbamoyl-D-amino acid is_a: CHEBI:21689 ! N-carbamoyl-amino acid [Term] id: CHEBI:21686 name: N-carbamoyl-L-amino acid is_a: CHEBI:21689 ! N-carbamoyl-amino acid [Term] id: CHEBI:21689 name: N-carbamoyl-amino acid synonym: "N-carbamoyl-amino acids" RELATED [ChEBI:] is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:21693 name: N-carbamyl-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:21694 name: N-carboxy-beta-alanine def: "A beta-alanine derivative that has formula C4H7NO4." [] synonym: "3-(carboxyamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSMPFGWDOGVQDR-HJYFZBQUCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCNC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:22823 ! beta-alanine derivative is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:21695 name: N-cyclopropylammelide synonym: "6-(cyclopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)/f/h7,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLNVGTGPKHCQME-SIKAORMRCY" RELATED InChIKey [ChEBI:] synonym: "N-cyclopropylammelide" EXACT [ChEBI:] synonym: "Oc1nc(O)nc(NC2CC2)n1" RELATED SMILES [ChEBI:] xref: ChEBI:c0762 "UM-BBD compID" relationship: has_functional_parent CHEBI:28134 ! ammelide [Term] id: CHEBI:21698 name: N-cysteinyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 ! glycosylphosphatidylinositolethanolamine [Term] id: CHEBI:21704 name: N-formimino-L-glutamate is_a: CHEBI:18327 ! N-formimidoyl-L-glutamate(2-) [Term] id: CHEBI:21706 name: N-formimino-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:21717 name: N-formylglycine is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:50759 ! N-formyl amino acid [Term] id: CHEBI:21725 name: N-glycoloylglucosamine is_a: CHEBI:21638 ! N-acylglucosamine is_a: CHEBI:21726 ! N-glycoloyl-hexosamine [Term] id: CHEBI:21726 name: N-glycoloyl-hexosamine is_a: CHEBI:21656 ! N-acyl-hexosamine [Term] id: CHEBI:21727 name: N-glycoloylmannosamine synonym: "C8H15NO7" RELATED FORMULA [ChEBI:] is_a: CHEBI:16062 ! N-acyl-D-mannosamine is_a: CHEBI:21726 ! N-glycoloyl-hexosamine [Term] id: CHEBI:21730 name: N-glycosyl antibiotic is_a: CHEBI:23007 ! carbohydrate-containing antibiotic [Term] id: CHEBI:217301 name: benzylideneacetone def: "An enone in which a phenyl ring is attached in a trans configuration to the beta carbon atom of but-3-en-2-one." [] synonym: "(3E)-4-phenylbut-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-Phenyl-but-3-en-2-one" RELATED [ChEMBL:] synonym: "2-Phenylvinyl methyl ketone" RELATED [ChemIDplus:] synonym: "4-Phenyl-3-buten-2-one" RELATED [ChemIDplus:] synonym: "Acetocinnamone" RELATED [ChemIDplus:] synonym: "BENZ" RELATED [ChEBI:] synonym: "Benzalaceton" RELATED [ChemIDplus:] synonym: "Benzalacetone" RELATED [ChemIDplus:] synonym: "Benzilidene acetone" RELATED [ChemIDplus:] synonym: "Benzilideneacetone" RELATED [ChemIDplus:] synonym: "Benzylidene acetone" RELATED [ChemIDplus:] synonym: "C10H10O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHOZHOGCMHOBV-BQYQJAHWBQ" RELATED InChIKey [ChEBI:] synonym: "Methyl 2-phenylvinyl ketone" RELATED [ChemIDplus:] synonym: "Methyl beta-styryl ketone" RELATED [ChEBI:] synonym: "Methyl styryl ketone" RELATED [ChemIDplus:] synonym: "Styryl methyl ketone" RELATED [ChemIDplus:] xref: Beilstein:742046 "Beilstein Registry Number" xref: ChemIDplus:122-57-6 "CAS Registry Number" xref: CiteXplore:3918942 "PubMed citation" xref: NIST Chemistry WebBook:122-57-6 "CAS Registry Number" is_a: CHEBI:51689 ! enone [Term] id: CHEBI:21731 name: N-glycosyl compound synonym: "glycosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "glycosylamines" RELATED [IUPAC:] synonym: "N-glycosyl compounds" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate [Term] id: CHEBI:21732 name: N-glycyl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 ! glycosylphosphatidylinositolethanolamine [Term] id: CHEBI:21740 name: N-isopropylacetanilide is_a: CHEBI:22160 ! acetamides [Term] id: CHEBI:21742 name: N-isopropylaniline is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:21744 name: N-long-chain-fatty-acyl-L-glutamate is_a: CHEBI:21745 ! N-long-chain-fatty-acyl-L-glutamic acid [Term] id: CHEBI:21745 name: N-long-chain-fatty-acyl-L-glutamic acid is_a: CHEBI:21650 ! N-acyl-L-glutamic acid [Term] id: CHEBI:21746 name: 1-malonylaminocyclopropanecarboxylic acid is_a: CHEBI:18053 ! 1-aminocyclopropanecarboxylic acid [Term] id: CHEBI:21752 name: N-methyl-L-amino acid is_a: CHEBI:21760 ! N-methyl-amino acid [Term] id: CHEBI:21753 name: N-methyl-L-asparagine is_a: CHEBI:21752 ! N-methyl-L-amino acid is_a: CHEBI:52987 ! L-asparagine derivative [Term] id: CHEBI:21756 name: N(2)-methyl-L-lysine synonym: "CN[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLYPWXRMOFUVGH-GRKKCKJYDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:21752 ! N-methyl-L-amino acid is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21758 name: N-methyl-L-phenylalanine is_a: CHEBI:21752 ! N-methyl-L-amino acid is_a: CHEBI:25985 ! phenylalanine derivative [Term] id: CHEBI:21759 name: N-methyl-N'-nitro-N-nitrosoguanidine alt_id: CHEBI:153803 def: "An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position" [] synonym: "1-Methyl-1-nitroso-3-nitroguanidine" RELATED [ChemIDplus:] synonym: "1-Methyl-3-nitro-1-nitrosoguanidine" RELATED [KEGG COMPOUND:] synonym: "1-methyl-3-nitro-1-nitrosoguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Nitroso-3-nitro-1-methylguanidine" RELATED [ChemIDplus:] synonym: "C2H5N5O3" RELATED FORMULA [ChEBI:] synonym: "CN(N=O)C(=N)NN(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZUNGTLZRAYYDE-ICLDPWEWCI" RELATED InChIKey [ChEBI:] synonym: "Methylnitronitrosoguanidine" RELATED [KEGG COMPOUND:] synonym: "MNG" RELATED [ChemIDplus:] synonym: "MNNG" RELATED [ChemIDplus:] synonym: "N'-Nitro-N-nitroso-N-methylguanidine" RELATED [ChemIDplus:] synonym: "N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide" RELATED [NIST Chemistry WebBook:] synonym: "N-Methyl-N'-nitro-N-nitrosoguanidine" EXACT [KEGG COMPOUND:] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChEBI:] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-nitrosonitroguanidin" RELATED [ChEBI:] synonym: "N-Nitroso-N-methyl-N'-nitroguanidine" RELATED [ChemIDplus:] xref: Beilstein:1779490 "Beilstein Registry Number" xref: ChemIDplus:70-25-7 "CAS Registry Number" xref: KEGG COMPOUND:70-25-7 "CAS Registry Number" xref: KEGG COMPOUND:C14592 "KEGG COMPOUND" xref: NIST Chemistry WebBook:70-25-7 "CAS Registry Number" is_a: CHEBI:35800 ! nitroso compound is_a: CHEBI:39179 ! nitroguanidine relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:21760 name: N-methyl-amino acid is_a: CHEBI:25269 ! methyl-amino acid [Term] id: CHEBI:21763 name: N-methylethanolamine def: "An ethanolamine compound having an N-methyl substituent." [] synonym: "(2-Hydroxyethyl)methylamine" RELATED [ChemIDplus:] synonym: "2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(N-Methylamino)ethanol" RELATED [ChemIDplus:] synonym: "2-Hydroxy-N-methylethylamine" RELATED [ChemIDplus:] synonym: "2-Methylaminoethanol" RELATED [ChemIDplus:] synonym: "2-N-Monomethylaminoethanol" RELATED [ChemIDplus:] synonym: "beta-(Methylamino)ethanol" RELATED [ChemIDplus:] synonym: "C3H9NO" RELATED FORMULA [ChEBI:] synonym: "CNCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OPKOKAMJFNKNAS-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Methyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "Methyl(beta-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "Methylethanolamine" RELATED [ChemIDplus:] synonym: "Methylethylolamine" RELATED [ChemIDplus:] synonym: "Monomethyl-aminoaethanol" RELATED [ChemIDplus:] synonym: "Monomethylaminoethanol" RELATED [ChemIDplus:] synonym: "Monomethylethanolamine" RELATED [ChemIDplus:] synonym: "Monomethylmonoethanolamine" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)-N-methylamine" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)methylamine" RELATED [ChemIDplus:] synonym: "N-Methyl-2-aminoethanol" RELATED [ChemIDplus:] synonym: "N-Methyl-2-ethanolamine" RELATED [ChemIDplus:] synonym: "N-Methyl-2-hydroxyethylamine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-(beta-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N-Methylaminoethanol" RELATED [ChemIDplus:] synonym: "N-Methylethanolamine" EXACT [ChemIDplus:] synonym: "N-Methylmonoethanolamine" RELATED [ChemIDplus:] synonym: "N-Monomethylaminoethanol" RELATED [ChemIDplus:] synonym: "N-Monomethylethanolamine" RELATED [ChemIDplus:] xref: Beilstein:1071196 "Beilstein Registry Number" xref: ChemIDplus:109-83-1 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: NIST Chemistry WebBook:109-83-1 "CAS Registry Number" is_a: CHEBI:23981 ! ethanolamines [Term] id: CHEBI:21766 name: N-methylglycine is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:21776 name: N-myristoyl amino acid is_a: CHEBI:25455 ! myristoyl amino acid [Term] id: CHEBI:21777 name: N-myristoyl-glycine is_a: CHEBI:21776 ! N-myristoyl amino acid is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:21779 name: N-palmitoyl amino acid is_a: CHEBI:25838 ! palmitoyl amino acid [Term] id: CHEBI:21780 name: N-palmitoyl-L-cysteine is_a: CHEBI:21779 ! N-palmitoyl amino acid is_a: CHEBI:25840 ! palmitoyl-L-cysteine [Term] id: CHEBI:21784 name: N-pyruvic acid 2-iminyl-L-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:21785 name: N-pyruvic acid 2-iminyl-L-valine is_a: CHEBI:27267 ! valine derivative [Term] id: CHEBI:21787 name: N-seryl-glycosylphosphatidylinositolethanolamine is_a: CHEBI:24409 ! glycosylphosphatidylinositolethanolamine [Term] id: CHEBI:21788 name: N-seryl-glycosylsphingolipidinositolethanolamine is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:2179 name: D-fucopyranose def: "A D-fucose that has formula C6H12O5." [] synonym: "6-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fucose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-SVZMEOIVBV" RELATED InChIKey [ChEBI:] xref: Beilstein:1905881 "Beilstein Registry Number" xref: ChemIDplus:3615-37-0 "CAS Registry Number" xref: Gmelin:1972483 "Gmelin Registry Number" xref: KEGG COMPOUND:3615-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C01018 "KEGG COMPOUND" is_a: CHEBI:28847 ! D-fucose is_a: CHEBI:48206 ! fucopyranose [Term] id: CHEBI:21794 name: N-sulfoglucosamine synonym: "N-sulfo-glucosamines" RELATED [ChEBI:] synonym: "N-sulfoglucosamine" EXACT [ChEBI:] synonym: "N-sulfoglucosamines" RELATED [ChEBI:] is_a: CHEBI:21638 ! N-acylglucosamine relationship: has_functional_parent CHEBI:9330 ! sulfamic acid [Term] id: CHEBI:21803 name: 1-methylguanine def: "A methylguanine that has formula C6H7N5O." [] synonym: "2-amino-1-methyl-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c(N)nc2[nH]cnc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)/f/h9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RFLVMTUMFYRZCB-HDAMEQSMCA" RELATED InChIKey [ChEBI:] synonym: "N1-methylguanine" RELATED [ChemIDplus:] xref: ChemIDplus:938-85-2 "CAS Registry Number" is_a: CHEBI:25305 ! methylguanine [Term] id: CHEBI:21805 name: N(2')-acetylgentamycin synonym: "N(2')-acetylgentamycins" RELATED [ChEBI:] is_a: CHEBI:22200 ! acetylgentamycin [Term] id: CHEBI:21806 name: N2,N5-diacyl-L-ornithine is_a: CHEBI:21368 ! L-ornithines [Term] id: CHEBI:2181 name: L-fucopyranose alt_id: CHEBI:546806 def: "A L-fucose that has formula C6H12O5." [] synonym: "6-deoxy-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-L-galactose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-DHVFOXMCBB" RELATED InChIKey [ChEBI:] synonym: "L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fucose" RELATED [KEGG COMPOUND:] xref: Beilstein:1905878 "Beilstein Registry Number" xref: Gmelin:863814 "Gmelin Registry Number" xref: KEGG COMPOUND:2438-80-4 "CAS Registry Number" xref: KEGG COMPOUND:C01019 "KEGG COMPOUND" is_a: CHEBI:18287 ! L-fucose is_a: CHEBI:48206 ! fucopyranose [Term] id: CHEBI:21815 name: N2-acyl-L-ornithine is_a: CHEBI:21368 ! L-ornithines [Term] id: CHEBI:21816 name: N(2)-glutamino group synonym: "(4-amino-1-carboxy-4-oxobutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N(2)-glutamino" RELATED [JCBN:] synonym: "N(alpha)-glutamino" RELATED [ChEBI:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:28300 ! glutamine [Term] id: CHEBI:21818 name: N(2)-methylguanine is_a: CHEBI:25305 ! methylguanine [Term] id: CHEBI:21823 name: N2-succinyl-L-tryptophan is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:21826 name: N(3')-acetylgentamycin synonym: "N(3')-acetylgentamycins" RELATED [ChEBI:] is_a: CHEBI:22200 ! acetylgentamycin [Term] id: CHEBI:21832 name: N(4)-(ADP-ribosyl)-L-asparagine is_a: CHEBI:22654 ! asparagine derivative relationship: has_functional_parent CHEBI:16960 ! 5-deoxy-D-ribofuranos-5-yl-ADP [Term] id: CHEBI:21833 name: N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-1,4-beta-N-acetyl-D-glucosaminyl-1,4-(alpha-L-fucosyl-1,6)-N-acetyl-D-glucosaminyl)asparagine is_a: CHEBI:21836 ! N(4)-glycosyl-L-asparagine [Term] id: CHEBI:21834 name: N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-beta-N-acetyl-1,4-D-glucosaminyl-1,4-N-acetyl-D-glucosaminyl)asparagine is_a: CHEBI:21836 ! N(4)-glycosyl-L-asparagine [Term] id: CHEBI:21836 name: N(4)-glycosyl-L-asparagine synonym: "N(4)-glycosyl-L-asparagines" RELATED [ChEBI:] is_a: CHEBI:35269 ! N-glycosyl amino acid is_a: CHEBI:52987 ! L-asparagine derivative [Term] id: CHEBI:21837 name: N4-hydroxymethyl-L-asparagine is_a: CHEBI:52987 ! L-asparagine derivative [Term] id: CHEBI:21839 name: N(4)-methylcytosine relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:21844 name: N5-alkylglutamine is_a: CHEBI:24317 ! L-glutamine derivative [Term] id: CHEBI:21847 name: N(5)-glutamino group synonym: "4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N(5)-glutamino" RELATED [JCBN:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:28300 ! glutamine [Term] id: CHEBI:21848 name: N(5)-methyl-L-arginine alt_id: CHEBI:264692 def: "A methyl-L-arginine that has formula C7H16N4O2." [] synonym: "(2S)-2-amino-5-(N-methylcarbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(CCC[C@H](N)C(O)=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "delta-N-Methylarginine" RELATED [ChemIDplus:] synonym: "delta-N-methylarginine" RELATED [ChEBI:] synonym: "InChI=1/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/t5-/m0/s1/f/h9,12H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XKCWNEVAXQCMGP-AZXCJHHODO" RELATED InChIKey [ChEBI:] synonym: "N(5)-carbamimidoyl-N(5)-methyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4992308 "Beilstein Registry Number" xref: ChemIDplus:77044-73-6 "CAS Registry Number" is_a: CHEBI:25265 ! methyl-L-arginine [Term] id: CHEBI:21858 name: hypusine def: "A L-lysine derivative that has formula C10H23N3O3." [] synonym: "(+)-hypusine" RELATED [ChEBI:] synonym: "C10H23N3O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZUIJMCJNWUGKQ-KYXKBUMIDT" RELATED InChIKey [ChEBI:] synonym: "N(6)-[(2R)-4-amino-2-hydroxybutyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:34994-11-1 "CAS Registry Number" is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21859 name: N6-(4-aminobutyl)-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21860 name: L-pyrrolysine def: "A pyrroline that has formula C12H21N3O3." [] synonym: "(2R)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid" RELATED [ChEBI:] synonym: "C12H21N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFOMKMMPBOQKMC-BFLSDCSEDU" RELATED InChIKey [ChEBI:] synonym: "monomethylamine methyltransferase cofactor lysine adduct" RELATED [ChEBI:] synonym: "N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine" RELATED [ChEBI:] synonym: "N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine" RELATED [ChEBI:] synonym: "N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine" RELATED [ChEBI:] synonym: "pyrrolysine" RELATED [ChEBI:] is_a: CHEBI:23763 ! pyrroline is_a: CHEBI:25095 ! L-lysine derivative relationship: is_tautomer_of CHEBI:58499 ! L-pyrrolysine zwitterion [Term] id: CHEBI:21862 name: N6-(L-isoaspartyl)-L-lysine is_a: CHEBI:24880 ! isoaspartyl-amino acid [Term] id: CHEBI:21863 name: N6-(L-isoglutamyl)-L-lysine is_a: CHEBI:24323 ! glutamyl-L-amino acid [Term] id: CHEBI:21865 name: N(6)-dimethylallyladenosine 5'-monophosphate synonym: "N(6)-dimethylallyladenosine 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:21867 name: N(6)-(3-methylbut-2-enyl)adenosine is_a: CHEBI:24909 ! hydrocarbyladenosine [Term] id: CHEBI:21868 name: N(6)-(5'-adenylyl)-L-lysine is_a: CHEBI:25095 ! L-lysine derivative is_a: CHEBI:37745 ! nucleotide-(amino acid)s relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:21869 name: N(6)-(5'-guanylyl)-L-lysine is_a: CHEBI:25095 ! L-lysine derivative is_a: CHEBI:37745 ! nucleotide-(amino acid)s relationship: has_functional_parent CHEBI:17345 ! GMP [Term] id: CHEBI:21870 name: N6-1-carboxyethyl-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21871 name: N6-3,4-didehydroretinylidene-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21882 name: N6-biotinyl-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21884 name: N6-formyl-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21885 name: N(6)-glycyl-L-lysine def: "A L-lysine derivative that has formula C8H17N3O3." [] synonym: "(2S)-2-amino-6-[(aminoacetyl)amino]hexanoic acid" RELATED [IUPAC:] synonym: "C8H17N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YOYBPHLYMUAKGZ-PMMVGHLFDS" RELATED InChIKey [ChEBI:] synonym: "N(6)-glycyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCC(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1727121 "Beilstein Registry Number" is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21887 name: N6-lipoyl-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21889 name: N6-methyl-N6-poly(N-methyl-propylamine)-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21891 name: N(6)-methyladenosine is_a: CHEBI:25273 ! methyladenosine [Term] id: CHEBI:21893 name: N6-mureinyl-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21894 name: N6-myristoyl-L-lysine is_a: CHEBI:21776 ! N-myristoyl amino acid is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21895 name: N6-palmitoyl-L-lysine is_a: CHEBI:21779 ! N-palmitoyl amino acid is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21896 name: N(6)-(pyridoxal phosphate)-L-lysine is_a: CHEBI:25095 ! L-lysine derivative relationship: has_functional_parent CHEBI:18405 ! pyridoxal 5'-phosphate [Term] id: CHEBI:21897 name: N6-pyruvic acid 2-iminyl-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21898 name: N6-retinylidene-L-lysine is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:21911 name: N(alpha)-methyl-L-histidines is_a: CHEBI:21760 ! N-methyl-amino acid is_a: CHEBI:25308 ! methylhistidine [Term] id: CHEBI:21924 name: O-(ADP-ribosyl)-L-serine is_a: CHEBI:26649 ! serine derivative relationship: has_functional_parent CHEBI:16960 ! 5-deoxy-D-ribofuranos-5-yl-ADP [Term] id: CHEBI:21925 name: O-(phospho-5'-DNA)-L-serine is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:21926 name: O-(phospho-5'-DNA)-L-threonine is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:21927 name: O-(phospho-5'-RNA)-L-serine is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:21928 name: O-(5'-adenylyl)-L-threonine is_a: CHEBI:26987 ! threonine derivative is_a: CHEBI:37745 ! nucleotide-(amino acid)s relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:21929 name: O-(sn-glycero-1-phosphoryl)-L-serine is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:37528 ! sn-glycerol 1-phosphates [Term] id: CHEBI:21943 name: O-beta-D-glucosyl-9-ribosyl-cis-zeatin is_a: CHEBI:21944 ! O-beta-D-glucosyl-9-ribosylzeatin [Term] id: CHEBI:21944 name: O-beta-D-glucosyl-9-ribosylzeatin is_a: CHEBI:24289 ! glucosyl-N(6)-isopentenyladenine is_a: CHEBI:26567 ! N-ribosyl-N(6)-isopentenyladenine is_a: CHEBI:38644 ! O-beta-D-glucosylzeatins is_a: CHEBI:38645 ! N-glycosylzeatin [Term] id: CHEBI:21948 name: O-beta-D-glucosyldihydrozeatin is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:17874 ! dihydrozeatin [Term] id: CHEBI:21949 name: O-butanoyl-L-carnitine is_a: CHEBI:17387 ! O-acylcarnitine [Term] id: CHEBI:21957 name: O-glycosyl-L-serine synonym: "O-glycosyl-L-serine" EXACT [ChEBI:] synonym: "O-glycosyl-L-serines" RELATED [ChEBI:] is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:35272 ! O-glycosyl amino acid [Term] id: CHEBI:21958 name: O-glycosyl-L-threonine is_a: CHEBI:26987 ! threonine derivative is_a: CHEBI:35272 ! O-glycosyl amino acid [Term] id: CHEBI:21962 name: O-palmitoyl amino acid is_a: CHEBI:25838 ! palmitoyl amino acid [Term] id: CHEBI:21968 name: O-phosphoamino acid synonym: "O-phosphoamino acids" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:26051 ! phosphoamino acid is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:21969 name: O-phosphorylhomoserine is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:24619 ! homoserine derivative [Term] id: CHEBI:2197 name: 6-hydroxyluteolin alt_id: CHEBI:563460 alt_id: CHEBI:590586 def: "A pentahydroxyflavone that has formula C15H10O7." [] synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5,6,7-Pentahydroxyflavone" RELATED [ChemIDplus:] synonym: "4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-" RELATED [ChemIDplus:] synonym: "5,6,7,3',4'-Pentahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "6-Hydroxyluteolin" EXACT [KEGG COMPOUND:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYAKIUWQLHRZGK-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1" RELATED SMILES [ChEBI:] xref: ChemIDplus:18003-33-3 "CAS Registry Number" xref: KEGG COMPOUND:18003-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C10072 "KEGG COMPOUND" is_a: CHEBI:25883 ! pentahydroxyflavone [Term] id: CHEBI:21976 name: O-succinylhomoserine is_a: CHEBI:24619 ! homoserine derivative [Term] id: CHEBI:21977 name: O-(N-acetylglucosamine-1-phosphoryl)-L-serine is_a: CHEBI:21635 ! N-acyl-D-glucosamine 1-phosphate is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:21979 name: O(3)-(phosphoribosyl dephospho-CoA)-L-serine is_a: CHEBI:26649 ! serine derivative relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:21980 name: O3-D-glucuronyl-L-serine is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:21981 name: O3-octanoyl-L-serine is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:21982 name: O3-palmitoyl-L-serine is_a: CHEBI:21962 ! O-palmitoyl amino acid is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:21983 name: O3-palmitoyl-L-threonine is_a: CHEBI:21962 ! O-palmitoyl amino acid is_a: CHEBI:26987 ! threonine derivative [Term] id: CHEBI:21984 name: O(3)-(pantetheinylphospho)-L-serine is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:26073 ! phosphopantetheine [Term] id: CHEBI:21985 name: 4'-O-(8alpha-FAD)-L-tyrosine is_a: CHEBI:18614 ! (8alpha-FAD)-amino acid is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:21986 name: O4'-(phospho-5'-DNA)-L-tyrosine is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:21987 name: O4'-(phospho-5'-RNA)-L-tyrosine is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:21988 name: O(4')-(5'-adenylyl)-L-tyrosine is_a: CHEBI:37745 ! nucleotide-(amino acid)s relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:21989 name: O(4')-(5'-uridylyl)-L-tyrosine is_a: CHEBI:37745 ! nucleotide-(amino acid)s relationship: has_functional_parent CHEBI:16695 ! UMP [Term] id: CHEBI:21990 name: O(4')-glycosyl-L-tyrosine is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:35272 ! O-glycosyl amino acid [Term] id: CHEBI:21992 name: O(4')-sulfo-L-tyrosine is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:37862 ! O-sulfoamino acid [Term] id: CHEBI:21993 name: O(4)-glycosyl-L-hydroxyproline is_a: CHEBI:24741 ! hydroxyproline is_a: CHEBI:35272 ! O-glycosyl amino acid [Term] id: CHEBI:21994 name: 5-glycosyloxy-L-lysine synonym: "O(5)-glycosyl-L-hydroxylysine" RELATED [ChEBI:] is_a: CHEBI:25095 ! L-lysine derivative is_a: CHEBI:35272 ! O-glycosyl amino acid [Term] id: CHEBI:22009 name: S-(2-aminovinyl)-3-methyl-D-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22010 name: S-(2-aminovinyl)-D-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22011 name: S-(2-hydroxyacyl)glutathione is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:22018 name: S-(6-FMN)-L-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22019 name: S-(8alpha-FAD)-L-cysteine is_a: CHEBI:18614 ! (8alpha-FAD)-amino acid is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22020 name: S-(ADP-ribosyl)-L-cysteine is_a: CHEBI:23509 ! cysteine derivative relationship: has_functional_parent CHEBI:16960 ! 5-deoxy-D-ribofuranos-5-yl-ADP [Term] id: CHEBI:22021 name: S-(L-isoglutamyl)-L-cysteine is_a: CHEBI:24323 ! glutamyl-L-amino acid [Term] id: CHEBI:22024 name: S-12-hydroxyfarnesyl-L-cysteine relationship: has_functional_parent CHEBI:22043 ! S-farnesyl-L-cysteine [Term] id: CHEBI:22025 name: S-2-chloroethylcysteine is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:22026 name: S-4-hydroxycinnamyl-L-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22032 name: S-acylglutathione is_a: CHEBI:22229 ! acylglutathione [Term] id: CHEBI:22041 name: S-diacylglycerol-L-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22042 name: S-diphytanylglycerol diether-L-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22043 name: S-farnesyl-L-cysteine is_a: CHEBI:13796 ! S-polyprenyl-L-cysteine [Term] id: CHEBI:22046 name: S-geranylgeranyl-L-cysteine is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22049 name: S-glycosyl-L-cysteine is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:35270 ! S-glycosyl amino acid [Term] id: CHEBI:22050 name: S-glycyl-L-cysteine synonym: "InChI=1/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WMPKHEXZYFWEEW-PJVXUWSXDG" RELATED InChIKey [ChEBI:] synonym: "NCC(=O)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:22052 name: S-hydroxymethylglutathione is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:22058 name: S-(methylbutanoyl)dihydrolipoamide synonym: "C13H25NO2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23750 ! S-substituted dihydrolipoamide [Term] id: CHEBI:22060 name: S-myristoyl amino acid is_a: CHEBI:25455 ! myristoyl amino acid [Term] id: CHEBI:22061 name: S-myristoyl-L-cysteine is_a: CHEBI:22060 ! S-myristoyl amino acid is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22062 name: S-nitrosyl-L-cysteine is_a: CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:22063 name: S-oxide is_a: CHEBI:25741 ! oxide [Term] id: CHEBI:22064 name: S-palmitoyl amino acid is_a: CHEBI:25838 ! palmitoyl amino acid [Term] id: CHEBI:22065 name: S-palmitoyl-L-cysteine is_a: CHEBI:22064 ! S-palmitoyl amino acid is_a: CHEBI:25840 ! palmitoyl-L-cysteine [Term] id: CHEBI:22066 name: S-phospho-L-cysteine is_a: CHEBI:26051 ! phosphoamino acid is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:22067 name: S-phycocyanobilin-L-cysteine is_a: CHEBI:23509 ! cysteine derivative relationship: has_functional_parent CHEBI:48863 ! phycocyanobilin [Term] id: CHEBI:22068 name: S-phycoerythrobilin-L-cysteine is_a: CHEBI:23509 ! cysteine derivative relationship: has_functional_parent CHEBI:36741 ! phycoerythrobilin [Term] id: CHEBI:22069 name: S-phytochromobilin-L-cysteine is_a: CHEBI:23509 ! cysteine derivative relationship: has_functional_parent CHEBI:26116 ! phytochromobilin [Term] id: CHEBI:22070 name: S-pyruvylglutathione is_a: CHEBI:22032 ! S-acylglutathione [Term] id: CHEBI:22072 name: S-selenyl-L-cysteine is_a: CHEBI:26629 ! selenoamino acid is_a: CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:22078 name: Se-oxide is_a: CHEBI:25741 ! oxide is_a: CHEBI:26628 ! selenium molecular entity [Term] id: CHEBI:2208 name: purine-6-thiol def: "A thiol that has formula C5H4N4S." [] synonym: "1,7-Dihydro-6H-purine-6-thione" RELATED [ChemIDplus:] synonym: "3H-Purine-6-thiol" RELATED [ChemIDplus:] synonym: "6-MP" RELATED [ChemIDplus:] synonym: "6-Thiohypoxanthine" RELATED [ChemIDplus:] synonym: "7H-purine-6-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLVAUDGFNGKCSF-KGKFSAQZCN" RELATED InChIKey [ChEBI:] synonym: "Sc1ncnc2nc[nH]c12" RELATED SMILES [ChEBI:] xref: ChemIDplus:50-44-2 "CAS Registry Number" xref: KEGG COMPOUND:50-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C02380 "KEGG COMPOUND" is_a: CHEBI:29256 ! thiol relationship: has_parent_hydride CHEBI:17258 ! 7H-purine relationship: is_tautomer_of CHEBI:50667 ! mercaptopurine [Term] id: CHEBI:22080 name: TDP-sugar synonym: "TDP-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 ! nucleotide-sugar [Term] id: CHEBI:22081 name: TNT dihydride Meisenheimer complex is_a: CHEBI:27135 ! trinitrotoluene [Term] id: CHEBI:22082 name: TNT hydride Meisenheimer complex is_a: CHEBI:27135 ! trinitrotoluene [Term] id: CHEBI:2209 name: 6-methoxy-alpha-pyrufuran is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:22099 name: UDP-D-galactosamine def: "A UDP-galactosamine that has formula C15H25N3O16P2." [] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14?/m1/s1/f/h17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYKLRRKFBPBYEI-YWKRCVPWDS" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Udp galactosamine" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-amino-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 5'-diphosphogalactosamine" RELATED [ChemIDplus:] synonym: "Uridine diphosphate galactosamine" RELATED [ChemIDplus:] synonym: "Uridine diphosphate galactosamine" RELATED [ChEBI:] xref: ChemIDplus:17479-06-0 "CAS Registry Number" is_a: CHEBI:16846 ! UDP-galactosamine [Term] id: CHEBI:22102 name: UDP-D-glucosamine def: "A UDP-glucosamine that has formula C15H25N3O16P2." [] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14?/m1/s1/f/h17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYKLRRKFBPBYEI-OIPMPKAMDX" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:13497 ! UDP-glucosamine [Term] id: CHEBI:22119 name: UDP-N-acetylmannosaminouronic acid synonym: "UDP-N-acetylmannosaminouronates" RELATED [ChEBI:] is_a: CHEBI:35262 ! UDP-amino sugar [Term] id: CHEBI:22140 name: [arabino-(1->6)-galacto]-(1->3)-beta-D-galactan is_a: CHEBI:37165 ! galactan [Term] id: CHEBI:22144 name: abscisic aldehyde def: "An apo carotenoid sesquiterpenoid that has formula C15H20O3." [] synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKWDZWVHUIUAM-KICRZJJPBU" RELATED InChIKey [ChEBI:] xref: Beilstein:2053284 "Beilstein Registry Number" is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid is_a: CHEBI:51688 ! enal [Term] id: CHEBI:22145 name: abscisic alcohol is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid [Term] id: CHEBI:2215 name: 6-methylergoline alt_id: CHEBI:395575 synonym: "6-Methylergoline" EXACT [KEGG COMPOUND:] synonym: "6-methylergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2C" RELATED SMILES [ChEBI:] synonym: "C15H18N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNDATQSUZGLGQT-BXUZGUMPBN" RELATED InChIKey [ChEBI:] xref: Beilstein:4255779 "Beilstein Registry Number" xref: Beilstein:4461333 "Beilstein Registry Number" xref: KEGG COMPOUND:109922-46-5 "CAS Registry Number" xref: KEGG COMPOUND:C07540 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38484 ! ergoline [Term] id: CHEBI:22150 name: abscisic acid 1',4'-trans-diol is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid [Term] id: CHEBI:22151 name: abscisic acid 1'-O-beta-glucoside is_a: CHEBI:24278 ! glucoside relationship: has_functional_parent CHEBI:22152 ! abscisic acid [Term] id: CHEBI:22152 name: abscisic acid alt_id: CHEBI:449233 def: "An apo carotenoid sesquiterpenoid that has formula C15H20O4." [] synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Abscisinsaeure" RELATED [ChEBI:] synonym: "Abszisinsaeure" RELATED [ChEBI:] synonym: "acide abscissique" RELATED [ChEBI:] synonym: "acido abscisico" RELATED [ChEBI:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-RGWLVKBGDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2698956 "Beilstein Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid [Term] id: CHEBI:22153 name: acaricide def: "A substance used to destroy pests of the subclass Acari (mites and ticks)." [] synonym: "acaricides" RELATED [ChEBI:] synonym: "Akarizid" RELATED [ChEBI:] synonym: "Akarizide" RELATED [ChEBI:] synonym: "miticide" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:22154 name: acenaphthene def: "A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8." [] synonym: "1,2-dihydroacenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "acenaphthene" EXACT [ChemIDplus:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C1Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWRYPZZKDGJXCA-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "peri-ethylenenaphthalene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:386081 "Beilstein Registry Number" xref: ChemIDplus:83-32-9 "CAS Registry Number" xref: Gmelin:261742 "Gmelin Registry Number" xref: NIST Chemistry WebBook:83-32-9 "CAS Registry Number" is_a: CHEBI:22156 ! acenaphthenes [Term] id: CHEBI:22156 name: acenaphthenes is_a: CHEBI:38033 ! acenaphthylenes [Term] id: CHEBI:22160 name: acetamides def: "Compounds with the general formula RNHC(=O)CH3." [] is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:22177 name: acetohydroxamic acids is_a: CHEBI:24650 ! hydroxamic acid [Term] id: CHEBI:22178 name: acetohydroximate is_a: CHEBI:22179 ! acetohydroximates [Term] id: CHEBI:22179 name: acetohydroximates is_a: CHEBI:22177 ! acetohydroxamic acids [Term] id: CHEBI:22180 name: acetohydroxyacid synthase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor is_a: CHEBI:24527 ! herbicide [Term] id: CHEBI:22187 name: acetophenones is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:22191 name: acetyl phosphate(2-) def: "An acyl phosphate that has formula C2H3O5P." [] synonym: "acetyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2/fC2H3O5P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LIPOUNRJVLNBCD-RORNVZMGCA" RELATED InChIKey [ChEBI:] xref: Beilstein:3589395 "Beilstein Registry Number" xref: Gmelin:325632 "Gmelin Registry Number" xref: UM-BBD:19926-71-7 "CAS Registry Number" xref: UM-BBD:c0049 "UM-BBD compID" is_a: CHEBI:16826 ! acyl phosphate relationship: is_conjugate_base_of CHEBI:13711 ! acetyl phosphate(1-) [Term] id: CHEBI:22193 name: acetyl-L-lysine is_a: CHEBI:16232 ! N(6)-acyl-L-lysine is_a: CHEBI:21545 ! N-acetyl-L-amino acid [Term] id: CHEBI:22194 name: acetyl-L-serine is_a: CHEBI:22195 ! acetyl-amino acid is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:22195 name: acetyl-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:22198 name: acetylcysteine is_a: CHEBI:22195 ! acetyl-amino acid is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:22200 name: acetylgentamycin synonym: "acetylgentamicin" RELATED [ChEBI:] synonym: "acetylgentamycins" RELATED [ChEBI:] is_a: CHEBI:17833 ! gentamycin [Term] id: CHEBI:22201 name: acetylkanamycin synonym: "acetylkanamycin" EXACT [ChEBI:] synonym: "acetylkanamycins" RELATED [ChEBI:] is_a: CHEBI:24951 ! kanamycins [Term] id: CHEBI:22204 name: acetylspermidine synonym: "C9H21N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22160 ! acetamides relationship: has_functional_parent CHEBI:16610 ! spermidine [Term] id: CHEBI:22205 name: acetylspermine is_a: CHEBI:26735 ! substituted spermine [Term] id: CHEBI:22210 name: aconitate(3-) def: "A tricarboxylate that has formula C6H3O6." [] synonym: "[O-]C(=O)CC(=CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/fC6H3O6/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-ZAEYTSJQCS" RELATED InChIKey [ChEBI:] synonym: "prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:364851 "Gmelin Registry Number" is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:22211 ! aconitic acid [Term] id: CHEBI:22211 name: aconitic acid def: "A tricarboxylic acid that has formula C6H6O6." [] synonym: "1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "3-carboxy-2-pentenedioic acid" RELATED [ChemIDplus:] synonym: "achilleic acid" RELATED [ChemIDplus:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "citridic acid" RELATED [ChemIDplus:] synonym: "equisetic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-CUNNJMNPCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(=CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1725828 "Beilstein Registry Number" xref: ChemIDplus:499-12-7 "CAS Registry Number" xref: Gmelin:185280 "Gmelin Registry Number" is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:22210 ! aconitate(3-) [Term] id: CHEBI:22213 name: acridines is_a: CHEBI:39206 ! dibenzopyridine [Term] id: CHEBI:22216 name: acrylamides is_a: CHEBI:51751 ! enamide [Term] id: CHEBI:22221 name: acyl group def: "Any functional group derived by removal of at least one hydroxyl group from an oxoacid such as sulfonic, phosphonic or carboxylic acid. As the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, the general formula for the group is RCO, where R represents an alkyl group that is attached to the CO group with a single bond" [] synonym: "acyl group" EXACT [IUPAC:] synonym: "acyl groups" RELATED [ChEBI:] synonym: "alkanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alkanoyl group" RELATED [ChEBI:] synonym: "groupe acyle" RELATED [IUPAC:] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:22226 name: acylamino acid def: "An amino acid containing one or more acyl groups." [] synonym: "acyl-amino-acid" RELATED [ChEBI:] synonym: "acyl-amino-acids" RELATED [ChEBI:] synonym: "acylamino acids" RELATED [ChEBI:] is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:22229 name: acylglutathione is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:22231 name: acylglycerone phosphate synonym: "acylglycerone phosphate" EXACT [ChEBI:] synonym: "acylglycerone phosphates" RELATED [ChEBI:] is_a: CHEBI:24356 ! glycerone phosphates [Term] id: CHEBI:222337 name: 4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol alt_id: CHEBI:40736 is_a: CHEBI:33853 ! phenols is_a: CHEBI:48337 ! pyrrolopyrazine [Term] id: CHEBI:22235 name: adamantanones is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:51339 ! adamantanes relationship: has_parent_hydride CHEBI:40519 ! adamantane [Term] id: CHEBI:22251 name: adenosine bisphosphate synonym: "adenosine bisphosphates" RELATED [ChEBI:] is_a: CHEBI:22256 ! adenosine phosphate is_a: CHEBI:37123 ! nucleoside bisphosphate [Term] id: CHEBI:22256 name: adenosine phosphate synonym: "adenosine phosphates" RELATED [ChEBI:] is_a: CHEBI:22260 ! adenosines is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:22259 name: adenosinediphosphoribosyl group synonym: "ADPribosyl" RELATED [ChEBI:] synonym: "C15H22N5O13P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26566 ! ribosyl groups [Term] id: CHEBI:22260 name: adenosines is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:22261 name: 5'-adenosyl group synonym: "1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosyl group" RELATED [ChEBI:] synonym: "C10H12N5O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33505 ! adenosyl group [Term] id: CHEBI:22262 name: adenylosuccinate relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:15919 ! N(6)-(1,2-dicarboxyethyl)-AMP [Term] id: CHEBI:22263 name: 5'-adenylyl group synonym: "5'-adenylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "adenylyl group" RELATED [ChEBI:] synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 ! nucleotidyl group [Term] id: CHEBI:22266 name: adipate semialdehyde is_a: CHEBI:26643 ! semialdehyde [Term] id: CHEBI:22271 name: aflatoxin def: "Any of a group of related and highly toxic secondary metabolites (mycotoxins) whose main structural feature is a fused coumarin-bis(dihydrofuran) ring system and which are produced by strains of the moulds Aspergillus flavus or A. parasiticus, together with further metabolites of these mycotoxins" [] synonym: "aflatoxins" RELATED [ChEBI:] is_a: CHEBI:48210 ! cyclopentafurofurochromene relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:222728 name: 1-[2-(4-\{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl}phenoxy)ethyl]pyrrolidine alt_id: CHEBI:41245 is_a: CHEBI:38836 ! 1-benzothiophenes is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:22273 name: aglyconylcobinamide is_a: CHEBI:23390 ! cobalt-corrinoid hexaamide [Term] id: CHEBI:22278 name: alanine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:22279 name: alanino group synonym: "(1-carboxyethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "alanino" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:16449 ! alanine [Term] id: CHEBI:22280 name: alanyl group synonym: "2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminopropionyl" RELATED [ChEBI:] synonym: "alanyl" RELATED [JCBN:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:16449 ! alanine [Term] id: CHEBI:222828 name: monoethylglycinexylidide def: "Amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function." [] synonym: "2-Ethylamino-2',6'-acetoxylidide" RELATED [ChemIDplus:] synonym: "2-Ethylamino-2,6-acetoxylidine" RELATED [ChemIDplus:] synonym: "C12H18N2O" RELATED FORMULA [ChEBI:] synonym: "CCNCC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "Ethylglycylxylidide" RELATED [ChemIDplus:] synonym: "InChI=1/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WRMRXPASUROZGT-YHMJCDSICL" RELATED InChIKey [ChEBI:] synonym: "Lidocaine N-de-ethylated metabolite" RELATED [NIST Chemistry WebBook:] synonym: "N-(2,6-Dimethylphenyl)-2-(ethylamino)acetamide" RELATED [ChemIDplus:] synonym: "N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Ethylglycinexylidide" RELATED [ChemIDplus:] synonym: "omega-(ethylamino)-2',6'-dimethylacetanilide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2417108 "Beilstein Registry Number" xref: ChemIDplus:7728-40-7 "CAS Registry Number" xref: CiteXplore:17296334 "PubMed citation" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:C16561 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7728-40-7 "CAS Registry Number" is_a: CHEBI:22475 ! amino acid amide relationship: has_role CHEBI:49103 ! drug metabolite [Term] id: CHEBI:22285 name: allaric acid def: "A member of the allaric acids that has formula C6H10O8." [] synonym: "[H][C@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-PKMSONKKDR" RELATED InChIKey [ChEBI:] synonym: "meso-allaric acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33872 ! allaric acids relationship: is_conjugate_acid_of CHEBI:35383 ! allarate(1-) [Term] id: CHEBI:22289 name: aldaric acid anion synonym: "aldarate" RELATED [ChEBI:] synonym: "aldarates" RELATED [ChEBI:] synonym: "aldaric acid anions" RELATED [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion [Term] id: CHEBI:2229 name: 6-phospho-2-dehydro-D-gluconic acid def: "A ketoaldonic acid phosphate that has formula C6H11O10P." [] synonym: "2-Dehydro-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-O-phosphono-D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-fructosonic acid" RELATED [ChEBI:] synonym: "6-Phospho-2-dehydro-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1/f/h11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKUSPPOKDDRMIU-IKXHRJHZDC" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01218 "KEGG COMPOUND" is_a: CHEBI:24962 ! ketoaldonic acid phosphate relationship: has_functional_parent CHEBI:27469 ! 2-dehydro-D-gluconic acid relationship: is_conjugate_acid_of CHEBI:15865 ! 6-phospho-2-dehydro-D-gluconate(1-) [Term] id: CHEBI:22290 name: aldaric acid def: "Dicarboxylic acids formed from aldoses by replacement of both terminal groups (CHO and CH2OH) by carboxy groups." [] synonym: "aldaric acid" EXACT [ChEBI:] synonym: "aldaric acids" RELATED [ChEBI:] is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:22292 name: alditol 1-phosphate synonym: "alditol 1-phosphate" EXACT [ChEBI:] synonym: "alditol 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:22293 name: alditol 3-phosphate synonym: "alditol 3-phosphate" EXACT [ChEBI:] synonym: "alditol 3-phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:22294 name: alditol 4-phosphate synonym: "alditol 4-phosphate" EXACT [ChEBI:] synonym: "alditol 4-phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:22295 name: alditol 5-phosphate synonym: "alditol 5-phosphate" EXACT [ChEBI:] synonym: "alditol 5-phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:22297 name: alditol phosphate synonym: "alditol phosphate" EXACT [ChEBI:] synonym: "alditol phosphates" RELATED [ChEBI:] is_a: CHEBI:17522 ! alditol is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:22299 name: aldonate synonym: "aldonate" EXACT [ChEBI:] synonym: "aldonates" RELATED [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion [Term] id: CHEBI:22300 name: aldonic acid phosphate synonym: "aldonic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:22301 name: aldonic acid def: "Aldonic acids are polyhydroxy acids having the general formula HOCH2[CH(OH)]nC(=O)OH and therefore derived from an aldose by oxidation of the aldehyde function, e.g. D-gluconic acid." [] synonym: "aldonic acid" EXACT [ChEBI:] synonym: "aldonic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33720 ! carbohydrate acid [Term] id: CHEBI:22302 name: aldonolactone synonym: "aldonolactones" RELATED [ChEBI:] is_a: CHEBI:37421 ! carbohydrate lactone [Term] id: CHEBI:22307 name: aldoxime def: "Oximes of aldehydes RCH=NOH." [] synonym: "[H]C([*])=NO" RELATED SMILES [ChEBI:] synonym: "aldoxime" EXACT [ChEBI:] synonym: "aldoximes" EXACT IUPAC_NAME [IUPAC:] synonym: "aldoximes" RELATED [ChEBI:] is_a: CHEBI:25750 ! oxime [Term] id: CHEBI:22309 name: alicyclic antibiotics is_a: CHEBI:22582 ! antibiotic [Term] id: CHEBI:22311 name: aliphatic antibiotics is_a: CHEBI:22582 ! antibiotic [Term] id: CHEBI:22313 name: alkaline earth metal atom synonym: "alkaline earth metal" RELATED [ChEBI:] synonym: "alkaline earth metals" EXACT IUPAC_NAME [IUPAC:] synonym: "alkaline-earth metal" RELATED [ChEBI:] synonym: "alkaline-earth metals" RELATED [ChEBI:] synonym: "Erdalkalimetall" RELATED [ChEBI:] synonym: "Erdalkalimetalle" RELATED [ChEBI:] synonym: "metal alcalino-terreux" RELATED [ChEBI:] synonym: "metal alcalinoterreo" RELATED [ChEBI:] synonym: "metales alcalinoterreos" RELATED [ChEBI:] synonym: "metaux alcalino-terreux" RELATED [ChEBI:] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom [Term] id: CHEBI:22314 name: alkali metal atom synonym: "alkali metal" RELATED [ChEBI:] synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC:] synonym: "Alkalimetall" RELATED [ChEBI:] synonym: "Alkalimetalle" RELATED [ChEBI:] synonym: "metal alcalin" RELATED [ChEBI:] synonym: "metal alcalino" RELATED [ChEBI:] synonym: "metales alcalinos" RELATED [ChEBI:] synonym: "metaux alcalins" RELATED [ChEBI:] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom [Term] id: CHEBI:22315 name: alkaloid def: "Any of basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom (but not excluding those of animal origin). Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. By extension, certain neutral compounds biogenetically related to basic alkaloids are included." [] synonym: "alcaloide" RELATED [ChEBI:] synonym: "alcaloides" RELATED [ChEBI:] synonym: "Alkaloid" EXACT [ChEBI:] synonym: "Alkaloide" RELATED [ChEBI:] synonym: "alkaloids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33243 ! natural product is_a: CHEBI:35352 ! organonitrogen compound relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:22318 name: alkanesulfonate synonym: "alkanesulfonates" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:22319 name: alkanesulfinate is_a: CHEBI:37785 ! organosulfinate relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:22321 name: alkenylidene group def: "A divalent group =CnH2n-2 formed from an alkene by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond." [] synonym: "alkenylidene groups" RELATED [ChEBI:] is_a: CHEBI:33473 ! hydrocarbylidene group [Term] id: CHEBI:22323 name: alkyl group def: "A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom." [] synonym: "alkyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe alkyle" RELATED [IUPAC:] synonym: "grupo alquilo" RELATED [IUPAC:] synonym: "grupos alquilo" RELATED [IUPAC:] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:18310 ! alkane [Term] id: CHEBI:22324 name: alkyl phosphate synonym: "alkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:22326 name: alkyl sulfenate is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:22327 name: alkyl sulfide is_a: CHEBI:16385 ! organic sulfide [Term] id: CHEBI:22329 name: alkyl-sn-glycerol 3-phosphate synonym: "alkyl-sn-glycerol 3-phosphate" EXACT [ChEBI:] synonym: "alkyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] is_a: CHEBI:26706 ! sn-glycerol 3-phosphates [Term] id: CHEBI:2233 name: 6-phospho-beta-D-glucosyl-(1->4)-beta-D-glucose def: "A 6-phospho-beta-D-glucosyl-(1->4)-D-glucose that has formula C12H23O14P." [] synonym: "4-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "6-O-phosphono-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Phospho-beta-D-glucosyl-(1,4)-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-YSGBVMPBDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04534 "KEGG COMPOUND" is_a: CHEBI:17888 ! 6-phospho-beta-D-glucosyl-(1->4)-D-glucose relationship: has_functional_parent CHEBI:36217 ! beta-cellobiose [Term] id: CHEBI:22331 name: alkylamines is_a: CHEBI:32952 ! amine [Term] id: CHEBI:223316 name: (+)-artemisinin def: "A sesquiterpenoid lactone which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria." [] synonym: "(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one" RELATED [ChEMBL:] synonym: "[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)C(=O)O[C@]1([H])O3" RELATED SMILES [ChEBI:] synonym: "Arteannuin" RELATED [ChemIDplus:] synonym: "Artemisinin" RELATED INN [ChemIDplus:] synonym: "Artemisinina" RELATED [ChemIDplus:] synonym: "Artemisinine" RELATED [ChemIDplus:] synonym: "Artemisininum" RELATED [ChemIDplus:] synonym: "C15H22O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLUAFEHZUWYNDE-NNWCWBAJBD" RELATED InChIKey [ChEBI:] synonym: "Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one" RELATED [ChemIDplus:] synonym: "Qing Hau Sau" RELATED [KEGG DRUG:] synonym: "Qinghaosu" RELATED [ChemIDplus:] xref: Beilstein:4194670 "Beilstein Registry Number" xref: ChEMBL:7877142 "PubMed citation" xref: ChEMBL:8544181 "PubMed citation" xref: ChemIDplus:63968-64-9 "CAS Registry Number" xref: Gmelin:1755493 "Gmelin Registry Number" xref: KEGG COMPOUND:63968-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C09538 "KEGG COMPOUND" xref: KEGG DRUG:63968-64-9 "CAS Registry Number" xref: KEGG DRUG:D02481 "KEGG DRUG" xref: LIPID MAPS:LMPR0103190003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:63968-64-9 "CAS Registry Number" is_a: CHEBI:37667 ! sesquiterpene lactone relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:22332 name: alkylamino group def: "Alkyl substituents attached to the remainder of a molecule via nitrogen." [] synonym: "alkylamino groups" RELATED [ChEBI:] is_a: CHEBI:33456 ! organoheteryl group [Term] id: CHEBI:22333 name: alkylating agent def: "Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases." [] is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:22335 name: alkylglycerone phosphate synonym: "alkylglycerone phosphate" EXACT [ChEBI:] synonym: "alkylglycerone phosphates" RELATED [ChEBI:] is_a: CHEBI:24356 ! glycerone phosphates [Term] id: CHEBI:22338 name: alkyloxy group def: "An alkyl substituent attached to the remainder of a molecule via oxygen." [] synonym: "alkoxo group" RELATED [ChEBI:] synonym: "alkoxo groups" RELATED [ChEBI:] synonym: "alkoxy groups" RELATED [ChEBI:] synonym: "alkoxyl group" RELATED [ChEBI:] synonym: "alkoxyl groups" RELATED [ChEBI:] synonym: "alkyloxy groups" RELATED [ChEBI:] is_a: CHEBI:33456 ! organoheteryl group [Term] id: CHEBI:22339 name: alkyne def: "Acyclic branched or unbranched hydrocarbons having a carbon-carbon triple bond and the general formula CnH2n-2, RC#CR." [] synonym: "alkyne" EXACT IUPAC_NAME [IUPAC:] synonym: "alkynes" RELATED [ChEBI:] synonym: "alkynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 ! acyclic acetylene [Term] id: CHEBI:22340 name: all-cis-7,1-,13-hexadecatrienoic acid is_a: CHEBI:24545 ! hexadecatrienoic acid [Term] id: CHEBI:223534 name: (2S,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol alt_id: CHEBI:44369 is_a: CHEBI:48617 ! 5-(hydroxymethyl)piperidine-2,3,4-triol [Term] id: CHEBI:22355 name: allenic fatty acid def: "Any fatty acid having two double bonds from one carbon atom to two others." [] synonym: "allenic fatty acid" EXACT [ChEBI:] synonym: "allenic fatty acids" RELATED [ChEBI:] xref: CiteXplore:17765976 "PubMed citation" is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:22357 name: allo-inositol def: "An inositol that has formula C6H12O6." [] synonym: "(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3,4/5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "allo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-OQYPVSDDBT" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:643-10-7 "CAS Registry Number" is_a: CHEBI:24848 ! inositol [Term] id: CHEBI:22359 name: alloisoleucine synonym: "alloisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] is_a: CHEBI:38264 ! 2-amino-3-methylpentanoic acid [Term] id: CHEBI:22368 name: alpha-1-microglobulin-Ig alpha complex chromophores is_a: CHEBI:23240 ! chromophore [Term] id: CHEBI:22381 name: alpha-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-N-acetyl-D-glucosaminyl group synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-N-acetyl-D-glucosaminyl group" EXACT [ChEBI:] synonym: "C20H34NO16" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:22385 name: alpha-D-glucan synonym: "alpha-D-glucans" RELATED [ChEBI:] is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:22388 name: D-glucopyranose 3-phosphate def: "A D-glucose 3-phosphate that has formula C6H13O9P." [] synonym: "3-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-glucopyranose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZWRCHGIQIXEPB-HVNBNAOTDP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2467377 "Beilstein Registry Number" is_a: CHEBI:50416 ! D-glucose 3-phosphate [Term] id: CHEBI:22390 name: alpha-D-glucoside synonym: "alpha-D-glucoside" EXACT [ChEBI:] synonym: "alpha-D-glucosides" RELATED [ChEBI:] is_a: CHEBI:35436 ! D-glucoside [Term] id: CHEBI:22392 name: alpha-D-glucosyl-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:22406 name: alpha-D-mannosyl-1,3-(r1)-beta-D-mannosyl group is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:22407 name: alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-R is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:25174 ! mannooligosaccharide [Term] id: CHEBI:22423 name: alpha-L-fucosyl-(1->2)-D-galactose def: "A glycosylgalactose that has formula C12H22O10." [] synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactosyl-(1->2)-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-L-fucosyl-(1,2)-D-galactose" RELATED [ChEBI:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQEBASLZIGFWEU-YYXBYDBJBQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35317 ! glycosylgalactose [Term] id: CHEBI:22424 name: alpha-L-guluronate is_a: CHEBI:33817 ! L-guluronate [Term] id: CHEBI:22427 name: alpha-N-acetyl-epsilon-N-(indol-3-ylacetyl)-L-lysine is_a: CHEBI:24822 ! indole-lysine conjugate [Term] id: CHEBI:224331 name: 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine alt_id: CHEBI:47522 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48654 ! pyrazolylpiperidine [Term] id: CHEBI:22435 name: alpha-N-acetylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide is_a: CHEBI:36544 ! sialodiosylceramide [Term] id: CHEBI:22440 name: alpha-N-substituted L-arginine is_a: CHEBI:22617 ! arginine derivative [Term] id: CHEBI:22445 name: alpha-aspartyl group synonym: "2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aspart-1-yl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:22660 ! aspartic acid [Term] id: CHEBI:22450 name: (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one alt_id: CHEBI:574535 alt_id: CHEBI:602565 def: "An alpha-cyclopiazonic acid that has formula C20H20N2O3." [] synonym: "(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "C20H20N2O3" RELATED FORMULA [ChEBI:] synonym: "cyclopiazonic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZINUGQCTHLQAZ-DQYPLSBCBO" RELATED InChIKey [ChEBI:] xref: Beilstein:707309 "Beilstein Registry Number" xref: ChemIDplus:18172-33-3 "CAS Registry Number" is_a: CHEBI:12336 ! alpha-cyclopiazonic acid relationship: is_tautomer_of CHEBI:17734 ! (6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione [Term] id: CHEBI:22453 name: alpha-glutamyl group synonym: "2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "glutam-1-yl" RELATED [IUPAC:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:18237 ! glutamic acid [Term] id: CHEBI:22454 name: alpha-hydroxymethyl succinate semialdehyde is_a: CHEBI:26805 ! succinate semialdehyde [Term] id: CHEBI:22455 name: alpha-hydroxynitrile is_a: CHEBI:24730 ! hydroxynitrile [Term] id: CHEBI:22456 name: alpha-ionylideneacetic acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid [Term] id: CHEBI:22457 name: alpha-ionylideneethanol is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid [Term] id: CHEBI:22464 name: alpha-myrcene is_a: CHEBI:17221 ! myrcene [Term] id: CHEBI:22465 name: alpha-oxyprotohemin IX is_a: CHEBI:30413 ! heme [Term] id: CHEBI:22469 name: alpha-terpineol alt_id: CHEBI:546352 alt_id: CHEBI:584609 alt_id: CHEBI:585093 def: "A terpineol that has formula C10H18O." [] synonym: "1-alpha-terpineol" RELATED [NIST Chemistry WebBook:] synonym: "1-menthene-8-ol" RELATED [ChemIDplus:] synonym: "1-methyl-4-isopropyl-1-cyclohexen-8-ol" RELATED [UM-BBD:] synonym: "1-methyl-4-isopropyl-1-cyclohexene-8-ol" RELATED [ChemIDplus:] synonym: "2-(4-methyl-3-cyclohexenyl)-2-propanol" RELATED [UM-BBD:] synonym: "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-terpineol" EXACT [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WUOACPNHFRMFPN-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1906604 "Beilstein Registry Number" xref: ChemIDplus:98-55-5 "CAS Registry Number" xref: Gmelin:406992 "Gmelin Registry Number" xref: NIST Chemistry WebBook:98-55-5 "CAS Registry Number" xref: UM-BBD:c0669 "UM-BBD compID" is_a: CHEBI:26876 ! terpineol [Term] id: CHEBI:2247 name: 7,8-diaminononanoic acid def: "An amino monocarboxylic acid that has formula C9H20N2O2." [] synonym: "7,8-Diaminononanoate" RELATED [KEGG COMPOUND:] synonym: "7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(N)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-XWKXFZRBCL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01037 "KEGG COMPOUND" is_a: CHEBI:52448 ! amino monocarboxylic acid relationship: has_functional_parent CHEBI:29019 ! nonanoic acid relationship: is_conjugate_acid_of CHEBI:17830 ! 7,8-diaminononanoate relationship: is_conjugate_base_of CHEBI:58500 ! 7,8-diaminononanoate cation [Term] id: CHEBI:22470 name: alpha-tocopherol synonym: "(+-)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" RELATED [ChemIDplus:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] synonym: "dl-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8176170 "Beilstein Registry Number" xref: ChemIDplus:10191-41-0 "CAS Registry Number" is_a: CHEBI:27013 ! tocopherol [Term] id: CHEBI:22472 name: ametryn def: "A methylthio-1,3,5-triazine herbicide that has formula C9H17N5S." [] synonym: "2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine" RELATED [ChemIDplus:] synonym: "2-methylthio-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus:] synonym: "Ametrex" RELATED [ChemIDplus:] synonym: "ametryn" EXACT [UM-BBD:] synonym: "ametryne" RELATED [ChemIDplus:] synonym: "C9H17N5S" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NC(C)C)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "Evik" RELATED [ChemIDplus:] synonym: "Gesapax" RELATED [ChemIDplus:] synonym: "InChI=1/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RQVYBGPQFYCBGX-PZWAIHAUCN" RELATED InChIKey [ChEBI:] synonym: "N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine" RELATED [UM-BBD:] synonym: "N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] xref: Beilstein:613099 "Beilstein Registry Number" xref: ChemIDplus:834-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:834-12-8 "CAS Registry Number" xref: UM-BBD:c0260 "UM-BBD compID" is_a: CHEBI:38061 ! methylthio-1,3,5-triazine herbicide is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:22475 name: amino acid amide is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:22476 name: amino acid derivative antibiotics is_a: CHEBI:22582 ! antibiotic [Term] id: CHEBI:22478 name: amino alcohol synonym: "amino alcohol" EXACT [ChEBI:] synonym: "amino alcohols" RELATED [ChEBI:] is_a: CHEBI:30879 ! alcohol is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:22479 name: amino cyclitol glycoside synonym: "amino cyclitol glycoside" EXACT [ChEBI:] synonym: "amino cyclitol glycosides" RELATED [ChEBI:] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:22480 name: amino disaccharide def: "A disaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino-disaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 ! amino oligosaccharide is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:22482 name: amino-nitrotoluene is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:22483 name: amino oligosaccharide synonym: "amino oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:22484 name: galactosamine oligosaccharide synonym: "galactosamine oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 ! amino oligosaccharide [Term] id: CHEBI:22485 name: glucosamine oligosaccharide synonym: "glucosamine oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 ! amino oligosaccharide [Term] id: CHEBI:22487 name: alpha-aminoacyl group def: "An alpha-aminoacyl group is an acyl group formed by loss of OH from the carboxy group of an alpha-amino acid." [] synonym: "alpha-aminoacyl groups" RELATED [ChEBI:] synonym: "aminoacyl group" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:22489 name: aminoacylquinone is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:22490 name: aminoadipate semialdehyde is_a: CHEBI:22266 ! adipate semialdehyde [Term] id: CHEBI:22492 name: amino aldehyde is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:22493 name: aminobenzenesulfonate synonym: "aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "aminobenzenesulfonates" RELATED [ChEBI:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:22713 ! arenesulfonate [Term] id: CHEBI:22494 name: aminobenzoate synonym: "aminobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:22495 name: aminobenzoic acid synonym: "Aminobenzoesaeure" RELATED [ChEBI:] synonym: "aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33856 ! aromatic amino acid [Term] id: CHEBI:22496 name: aminobiphenyl is_a: CHEBI:22888 ! biphenyls [Term] id: CHEBI:22497 name: aminobutanal is_a: CHEBI:22939 ! butanals [Term] id: CHEBI:22500 name: aminobutanoyl-CoA is_a: CHEBI:22954 ! butanoyl-CoA [Term] id: CHEBI:22501 name: aminodiol is_a: CHEBI:22478 ! amino alcohol [Term] id: CHEBI:22502 name: 2-aminoethyl group synonym: "2-aminoethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoethyl group" RELATED [ChEBI:] synonym: "C2H6N" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: has_parent_hydride CHEBI:37807 ! ethyl group relationship: is_substituent_group_from CHEBI:15862 ! ethylamine [Term] id: CHEBI:22506 name: aminoglycan synonym: "aminoglycans" RELATED [ChEBI:] is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:22507 name: aminoglycoside antibiotic synonym: "aminoglycoside antibiotics" RELATED [ChEBI:] is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:47779 ! aminoglycoside [Term] id: CHEBI:22512 name: aminoimidazole synonym: "aminoimidazoles" RELATED [ChEBI:] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:22525 name: aminopropionitrile synonym: "aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26307 ! propionitrile [Term] id: CHEBI:22526 name: 4-aminofolic acid alt_id: CHEBI:474019 def: "A dicarboxylic acid that has formula C19H20N8O5." [] synonym: "4-amino-PGA" RELATED [ChemIDplus:] synonym: "4-aminofolic acid" EXACT [ChemIDplus:] synonym: "4-aminopteroylglutamic acid" RELATED [ChemIDplus:] synonym: "aminopterin" RELATED [ChemIDplus:] synonym: "C19H20N8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1/f/h25,28,31H,20-21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVZGACDUOSZQKY-XBGCRKGSDS" RELATED InChIKey [ChEBI:] synonym: "N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid" RELATED [ChemIDplus:] synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1" RELATED SMILES [ChEBI:] xref: Beilstein:69045 "Beilstein Registry Number" xref: ChemIDplus:54-62-6 "CAS Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:27470 ! folic acid relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:22527 name: aminopurine synonym: "aminopurines" RELATED [ChEBI:] is_a: CHEBI:26401 ! purines [Term] id: CHEBI:225282 name: alpha-sulfophenylacetic acid def: "Benzene to which is attached a carboxy(sulfo)methyl functional group." [] synonym: "C8H8O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=USNMCXDGQQVYSW-FLKJISBTCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(c1ccccc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "phenyl(sulfo)acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2112847 "Beilstein Registry Number" xref: CiteXplore:6166604 "PubMed citation" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33551 ! organosulfonic acid relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid relationship: is_conjugate_acid_of CHEBI:59003 ! alpha-sulfophenylacetate [Term] id: CHEBI:22529 name: amino sugar phosphate synonym: "amino sugar phosphate" EXACT [ChEBI:] synonym: "amino sugar phosphates" RELATED [ChEBI:] is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:22531 name: aminotoluene is_a: CHEBI:27024 ! toluenes [Term] id: CHEBI:22532 name: aminouracil synonym: "aminouracils" RELATED [ChEBI:] is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:225370 name: N-benzyloxycarbonyl-L-prolyl-L-prolinal alt_id: CHEBI:46597 is_a: CHEBI:22492 ! amino aldehyde is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46779 ! pyrrolidinecarbaldehyde [Term] id: CHEBI:22542 name: androstane-3,17-dione is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:2255 name: 7beta-aminocephalosporanic acid def: "The active nucleus for the synthesis of cephalosporins and intermediates." [] synonym: "(6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-ACA" RELATED [KEGG COMPOUND:] synonym: "7-Aminocephalosporanic acid" RELATED [KEGG COMPOUND:] synonym: "7-Aminocephalosporinic acid" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C10H12N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSHGZXNAXBPPDL-CRMGDZLBDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:8919572 "Beilstein Registry Number" xref: ChemIDplus:957-68-6 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG COMPOUND:957-68-6 "CAS Registry Number" xref: KEGG COMPOUND:C07756 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:23064 ! cephalosporanic acid relationship: is_tautomer_of CHEBI:58501 ! 7beta-aminocephalosporanic acid zwitterion [Term] id: CHEBI:22557 name: anhydrohexose synonym: "anhydrohexose" EXACT [ChEBI:] synonym: "anhydrohexoses" RELATED [ChEBI:] is_a: CHEBI:22558 ! anhydro sugar [Term] id: CHEBI:22558 name: anhydro sugar def: "Intramolecular ethers formally arising by elimination of water from two hydroxy groups of a single molecule of a monosaccharide (aldose or ketose) or monosaccharide derivative." [] synonym: "anhydro sugar" EXACT [ChEBI:] synonym: "anhydro sugars" RELATED [ChEBI:] synonym: "anhydrosugars" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:22562 name: anilines is_a: CHEBI:33860 ! aromatic amine [Term] id: CHEBI:22563 name: anion def: "A monoatomic or polyatomic species having one or more elementary charges of the electron." [] synonym: "anion" EXACT [ChEBI:] synonym: "anion" EXACT IUPAC_NAME [IUPAC:] synonym: "Anion" EXACT [ChEBI:] synonym: "Anionen" RELATED [ChEBI:] synonym: "aniones" RELATED [ChEBI:] synonym: "anions" RELATED [IUPAC:] is_a: CHEBI:24870 ! ion [Term] id: CHEBI:22565 name: ansamycin is_a: CHEBI:25480 ! naphthohydroquinone antibiotic [Term] id: CHEBI:22569 name: anthocyanidin glucoside synonym: "anthocyanidin glucosides" RELATED [ChEBI:] is_a: CHEBI:16366 ! anthocyanidin cation [Term] id: CHEBI:22580 name: anthraquinone synonym: "anthracenequinones" RELATED [ChEBI:] synonym: "anthraquinones" RELATED [ChEBI:] is_a: CHEBI:46955 ! anthracenes is_a: CHEBI:51285 ! acenoquinone [Term] id: CHEBI:22581 name: antiauxins is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:22582 name: antibiotic def: "Substance produced by, and obtained from, certain living cells (especially bacteria, yeasts and moulds), or an equivalent synthetic substance, which is biostatic or biocidal at low concentrations to some other form of life, especially pathogenic or noxious organisms." [] synonym: "antibiotic" EXACT IUPAC_NAME [IUPAC:] synonym: "antibiotics" RELATED [ChEBI:] synonym: "Antibiotika" RELATED [ChEBI:] synonym: "Antibiotikum" RELATED [ChEBI:] synonym: "antibiotique" RELATED [IUPAC:] is_a: CHEBI:27026 ! toxin is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:22583 name: antifeedant def: "A substance that prevents pests from feeding." [] synonym: "antifeedants" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:22584 name: antimycin A alt_id: CHEBI:453667 def: "A nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison." [] synonym: "(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)Nc1cccc(C(=O)N[C@H]2[C@@H](C)OC(=O)[C@H](CCCCCC)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O" RELATED SMILES [ChEBI:] synonym: "Antimycin A1" RELATED [KEGG COMPOUND:] synonym: "antimycin A1b" RELATED [ChEBI:] synonym: "Antipiricullin" RELATED [ChemIDplus:] synonym: "C28H40N2O9" RELATED FORMULA [ChEBI:] synonym: "Fintrol" RELATED [ChemIDplus:] synonym: "InChI=1/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIFFUZWRFRDZJC-MBZNLELHDN" RELATED InChIKey [ChEBI:] synonym: "Virosin" RELATED [ChemIDplus:] xref: Beilstein:72665 "Beilstein Registry Number" xref: ChemIDplus:1397-94-0 "CAS Registry Number" xref: ChemIDplus:642-15-9 "CAS Registry Number" xref: KEGG COMPOUND:642-15-9 "CAS Registry Number" is_a: CHEBI:24079 ! formamides is_a: CHEBI:25000 ! lactone is_a: CHEBI:35779 ! dicarboxylic acid diamide relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor [Term] id: CHEBI:22586 name: antioxidant def: "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides." [] synonym: "antioxidants" RELATED [ChEBI:] synonym: "antioxydant" RELATED [ChEBI:] synonym: "antoxidant" RELATED [ChEBI:] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22587 name: antiviral agent def: "A substance that destroys or inhibits replication of viruses." [] synonym: "anti-viral agent" RELATED [ChEBI:] synonym: "anti-viral agents" RELATED [ChEBI:] synonym: "antiviral" RELATED [ChEBI:] synonym: "antiviral agents" RELATED [ChEBI:] synonym: "antivirals" RELATED [ChEBI:] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:22590 name: arabinan synonym: "arabinans" RELATED [ChEBI:] is_a: CHEBI:37164 ! homopolysaccharide [Term] id: CHEBI:22592 name: arabinaric acid is_a: CHEBI:25896 ! pentaric acid relationship: is_conjugate_acid_of CHEBI:35393 ! arabinarate(1-) [Term] id: CHEBI:22593 name: arabinitol phosphate synonym: "arabinitol phosphate" EXACT [ChEBI:] synonym: "arabinitol phosphates" RELATED [ChEBI:] is_a: CHEBI:25898 ! pentitol phosphate [Term] id: CHEBI:22595 name: arabinonate is_a: CHEBI:33764 ! arabinonates relationship: is_conjugate_base_of CHEBI:33509 ! arabinonic acid [Term] id: CHEBI:22598 name: arabinonolactone synonym: "arabinonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:22599 name: arabinose alt_id: CHEBI:33943 synonym: "Ara" RELATED [JCBN:] synonym: "arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "arabinose" EXACT [ChEBI:] synonym: "arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:147-81-9 "CAS Registry Number" is_a: CHEBI:33916 ! aldopentose [Term] id: CHEBI:22600 name: arabinose phosphate synonym: "arabinose phosphate" EXACT [ChEBI:] synonym: "arabinose phosphates" RELATED [ChEBI:] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:22601 name: arabinoside synonym: "arabinoside" EXACT [ChEBI:] synonym: "arabinosides" RELATED [ChEBI:] is_a: CHEBI:35312 ! pentoside [Term] id: CHEBI:22603 name: arabinoxylans is_a: CHEBI:37166 ! xylan [Term] id: CHEBI:22604 name: arabinoxyloglucan is_a: CHEBI:27344 ! xyloglucans [Term] id: CHEBI:22605 name: arabinitol synonym: "arabitol" RELATED [ChEBI:] synonym: "CH5H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:25899 ! pentitol [Term] id: CHEBI:22610 name: arachidonoyl group synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-eicosa-5,8,11,14-tetraenoyl" RELATED [ChEBI:] synonym: "arachidonoyl" RELATED [CBN:] synonym: "C20H31O" RELATED FORMULA [ChEBI:] synonym: "Delta4Ach" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:22612 name: arachidonyl group synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-eicosa-5,8,11,14-tetraenyl" RELATED [ChEBI:] synonym: "arachidonyl" RELATED [ChEBI:] synonym: "C20H33" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:37834 ! (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene [Term] id: CHEBI:22614 name: arachidoyl group synonym: "Ach" RELATED [CBN:] synonym: "arachidoyl" RELATED [CBN:] synonym: "arachidyl group" RELATED [ChEBI:] synonym: "arachyl group" RELATED [ChEBI:] synonym: "C20H39O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]18-CO-" RELATED [IUPAC:] synonym: "eicosanoyl" RELATED [ChEBI:] synonym: "eicosanoyl group" RELATED [ChEBI:] synonym: "icosanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:22617 name: arginine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:22618 name: N(omega)-arginino group synonym: "arginino" RELATED [ChEBI:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N'-(4-amino-4-carboxybutyl)carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-(4-amino-4-carboxybutyl)guanidino" RELATED [ChEBI:] synonym: "N(omega)-arginino" RELATED [JCBN:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:29016 ! arginine [Term] id: CHEBI:22619 name: arginyl group synonym: "2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "2-amino-5-guanidinovaleryl" RELATED [ChEBI:] synonym: "arginyl" RELATED [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:29016 ! arginine [Term] id: CHEBI:22625 name: aromatic diol is_a: CHEBI:23824 ! diol [Term] id: CHEBI:22629 name: arsenate ion synonym: "arsenate" RELATED [ChEBI:] synonym: "arsenate anions" RELATED [ChEBI:] synonym: "arsenate ions" RELATED [ChEBI:] is_a: CHEBI:35776 ! arsenic oxoanion [Term] id: CHEBI:22632 name: arsenic molecular entity synonym: "arsenic compounds" RELATED [ChEBI:] synonym: "arsenic molecular entities" RELATED [ChEBI:] synonym: "arsenic molecular entity" EXACT [ChEBI:] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:27563 ! arsenic atom [Term] id: CHEBI:22633 name: arsenite ion synonym: "arsenite anions" RELATED [ChEBI:] synonym: "arsenite ions" RELATED [ChEBI:] is_a: CHEBI:35776 ! arsenic oxoanion [Term] id: CHEBI:22634 name: arsenoacetic acid def: "An organoarsenic compound that has formula C4H6As2O4." [] synonym: "2,2'-(1,2-diarsenediyl)bisacetic acid" RELATED [ChemIDplus:] synonym: "2,2'-(E)-diarsene-1,2-diyldiacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenoacetic acid" EXACT [ChemIDplus:] synonym: "C4H6As2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6As2O4/c7-3(8)1-5-6-2-4(9)10/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYEDANBZSYIKMV-AUDIXQRPCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\[As]=[As]\\CC(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:544-27-4 "CAS Registry Number" is_a: CHEBI:33406 ! organoarsenic compound relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:22637 name: arsine def: "Arsane (AsH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RAsH2, R2AsH, R3As (R =/= H) are called primary, secondary and tertiary arsines, respectively. A specific arsine is preferably named as a substituted arsane." [] synonym: "arsine" EXACT IUPAC_NAME [IUPAC:] synonym: "arsines" RELATED [ChEBI:] synonym: "arsines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:22638 name: organoarsonic acid is_a: CHEBI:33406 ! organoarsenic compound relationship: has_functional_parent CHEBI:29850 ! arsonic acid [Term] id: CHEBI:22640 name: aryl alcohol is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:22644 name: arylalkylamine is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:22645 name: arenecarboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:22646 name: arylamine is_a: CHEBI:32952 ! amine [Term] id: CHEBI:22648 name: arylmercury compound is_a: CHEBI:25706 ! organomercury compound [Term] id: CHEBI:22649 name: arylpyrone is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:22651 name: ascorbate is_a: CHEBI:24961 ! ketoaldonate relationship: has_role CHEBI:22586 ! antioxidant relationship: is_conjugate_base_of CHEBI:22652 ! ascorbic acid [Term] id: CHEBI:22652 name: ascorbic acid is_a: CHEBI:24963 ! ketoaldonic acid relationship: is_conjugate_acid_of CHEBI:22651 ! ascorbate [Term] id: CHEBI:22653 name: asparagine def: "An alpha-amino acid that has formula C4H8N2O3." [] synonym: "2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "Asparagin" RELATED [ChEBI:] synonym: "asparagina" RELATED [ChEBI:] synonym: "asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "Hasp" RELATED [IUPAC:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-BTWXMGOJCD" RELATED InChIKey [ChEBI:] synonym: "NC(CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723525 "Beilstein Registry Number" xref: ChemIDplus:3130-87-8 "CAS Registry Number" xref: ChemIDplus:7006-34-0 "CAS Registry Number" xref: Gmelin:279043 "Gmelin Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50330 ! 2-amino-2-oxoethyl group relationship: is_conjugate_acid_of CHEBI:32660 ! asparaginate relationship: is_conjugate_base_of CHEBI:32661 ! asparaginium [Term] id: CHEBI:22654 name: asparagine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:22655 name: N(4)-asparagino group synonym: "3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagino" RELATED [ChEBI:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N(4)-asparagino" RELATED [JCBN:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:22653 ! asparagine [Term] id: CHEBI:22656 name: asparaginyl group synonym: "2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "asparaginyl" RELATED [JCBN:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:22653 ! asparagine [Term] id: CHEBI:22660 name: aspartic acid alt_id: CHEBI:335158 def: "An alpha-amino acid that has formula C4H7NO4." [] synonym: "2-aminobutanedioic acid" RELATED [IUPAC:] synonym: "aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartic acid" EXACT [ChEBI:] synonym: "C4H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-HJYFZBQUCZ" RELATED InChIKey [ChEBI:] synonym: "NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:774618 "Beilstein Registry Number" xref: ChemIDplus:617-45-8 "CAS Registry Number" xref: Gmelin:185140 "Gmelin Registry Number" xref: NIST Chemistry WebBook:617-45-8 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:41402 ! carboxymethyl group relationship: is_conjugate_acid_of CHEBI:35391 ! aspartate(1-) [Term] id: CHEBI:22661 name: aspartic acid derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:22662 name: asparto group synonym: "(1,2-dicarboxyethyl)amino" RELATED [IUPAC:] synonym: "asparto" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:22660 ! aspartic acid [Term] id: CHEBI:22663 name: aspartoyl group synonym: "2-aminobutanedioyl" RELATED [IUPAC:] synonym: "aspartoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 ! divalent carboacyl group relationship: is_substituent_group_from CHEBI:22660 ! aspartic acid [Term] id: CHEBI:22669 name: aspulvinone synonym: "aspulvinones" RELATED [ChEBI:] is_a: CHEBI:50523 ! butenolide relationship: has_role CHEBI:26130 ! biological pigment [Term] id: CHEBI:22676 name: auxin def: "Any of a group of compounds, both naturally occurring and synthetic, that regulate aspects of plant growth (from Greek alphaupsilonxialphanuomega, " [] synonym: "auxins" RELATED [ChEBI:] is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:22678 name: avenic acid A def: "A tricarboxylic acid that has formula C12H22N2O8." [] synonym: "AVA" RELATED [ChEBI:] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKMQOBHQMWLLR-KVDFDCKECC" RELATED InChIKey [ChEBI:] synonym: "N-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4539525 "Beilstein Registry Number" is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_role CHEBI:24028 ! iron(3+) chelator [Term] id: CHEBI:22680 name: azides def: "Compounds containing the group -N3, and salts of hydrazoic acid, HN3." [] synonym: "azides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:22681 name: aziridines is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:22682 name: azobenzenes def: "Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings." [] synonym: "azobenzenes" EXACT [ChEBI:] is_a: CHEBI:22712 ! benzenes is_a: CHEBI:37533 ! azo compound [Term] id: CHEBI:22683 name: azoxytoluene is_a: CHEBI:27024 ! toluenes [Term] id: CHEBI:22686 name: bacteriochlorophyll b def: "A bacteriochlorophyll that has formula C55H72MgN4O6." [] synonym: "[H]C(C)=C1C(C)C2=C/c3c(C(C)=O)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "bacteriochlorophyll b" EXACT [JCBN:] synonym: "C55H72MgN4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13u;/t31-,32-,34?,35+,40+,51-;/m1./s1/fC55H72N4O6.Mg/q-2;m/b33-25+,39-13u,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOQHEFLQLMYPZ-QONZGVOWDD" RELATED InChIKey [ChEBI:] xref: Beilstein:1208904 "Beilstein Registry Number" is_a: CHEBI:38201 ! bacteriochlorophyll [Term] id: CHEBI:22689 name: bafilomycin A1 alt_id: CHEBI:157636 def: "The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus." [] synonym: "(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H58O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1\\C=C\\C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(C)\\C=C(OC)\\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDHNQDDQEHDUTM-JQWOJBOSBG" RELATED InChIKey [ChEBI:] xref: Beilstein:3640011 "Beilstein Registry Number" xref: Beilstein:4730699 "Beilstein Registry Number" xref: Beilstein:4730700 "Beilstein Registry Number" xref: ChemIDplus:88899-55-2 "CAS Registry Number" is_a: CHEBI:25000 ! lactone is_a: CHEBI:46942 ! oxanes relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:27026 ! toxin [Term] id: CHEBI:22691 name: barbiturate anion is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:22693 name: barbiturates def: "Pyrimidine-2,4,6(1H,3H,5H)-trione (barbituric acid) and derivatives. Largest group of the synthetic sedative/hypnotics, sharing a characteristic six-membered ring structure." [] synonym: "barbiturates" EXACT IUPAC_NAME [IUPAC:] synonym: "barbituric acids" RELATED [ChEBI:] is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:50268 ! GABA modulator [Term] id: CHEBI:22695 name: base def: "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base)." [] synonym: "base" EXACT IUPAC_NAME [IUPAC:] synonym: "base" EXACT [ChEBI:] synonym: "Base" EXACT [ChEBI:] synonym: "Basen" RELATED [ChEBI:] synonym: "bases" RELATED [ChEBI:] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22696 name: behenoyl group synonym: "Beh" RELATED [CBN:] synonym: "behenoyl" RELATED [CBN:] synonym: "C22H43O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]20-CO-" RELATED [IUPAC:] synonym: "docosanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:22698 name: benzaldehydes is_a: CHEBI:33855 ! arenecarbaldehyde [Term] id: CHEBI:227 name: (-)-cis-carveol synonym: "(-)-(4R,6R)-cis-carveol" RELATED [ChEBI:] synonym: "(1R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,6R)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "CC(=C)[C@@H]1CC=C(C)[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-NXEZZACHBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2042973 "Beilstein Registry Number" xref: KEGG COMPOUND:C11395 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090030 "LIPID MAPS instance" is_a: CHEBI:23046 ! carveol relationship: is_enantiomer_of CHEBI:232 ! (+)-cis-carveol [Term] id: CHEBI:22702 name: benzamides is_a: CHEBI:22645 ! arenecarboxamide [Term] id: CHEBI:22706 name: benzenetetrol is_a: CHEBI:33573 ! tetrol [Term] id: CHEBI:22707 name: benzenetriol is_a: CHEBI:27136 ! triol [Term] id: CHEBI:22712 name: benzenes is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:22713 name: arenesulfonate synonym: "arenesulfonates" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion [Term] id: CHEBI:22715 name: benzimidazoles is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:22718 name: benzoates is_a: CHEBI:33215 ! ethylmercurithiosalicylate is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:22719 name: benzodiazepine alkaloid is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:22720 ! benzodiazepine [Term] id: CHEBI:22720 name: benzodiazepine def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to a diazepine ring." [] synonym: "benzodiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound relationship: has_role CHEBI:50268 ! GABA modulator [Term] id: CHEBI:22723 name: benzoic acids is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:22726 name: benzophenones is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:22727 name: benzopyran synonym: "benzopyrans" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:22728 name: benzopyrrole synonym: "benzopyrroles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:22729 name: benzoquinones is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:22730 name: benzosemiquinones is_a: CHEBI:15817 ! semiquinone [Term] id: CHEBI:22731 name: 3-oxo-3-phenylpropionate def: "An oxo monocarboxylic acid anion that has formula C9H7O3." [] synonym: "3-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXUIDZOMTRMIOE-KSBNDFKWCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4988854 "Beilstein Registry Number" xref: Gmelin:102239 "Gmelin Registry Number" xref: UM-BBD:29285-17-4 "CAS Registry Number" xref: UM-BBD:c0267 "UM-BBD compID" is_a: CHEBI:35902 ! oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:28759 ! 3-oxo-3-phenylpropionic acid [Term] id: CHEBI:22733 name: benzoyl group synonym: "benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Bz" RELATED [ChEBI:] synonym: "C6H5-CO-" RELATED [IUPAC:] synonym: "C7H5O" RELATED FORMULA [ChEBI:] synonym: "phenylcarbonyl" RELATED [IUPAC:] is_a: CHEBI:27207 ! univalent carboacyl group is_a: CHEBI:52738 ! aroyl group relationship: is_substituent_group_from CHEBI:30746 ! benzoic acid [Term] id: CHEBI:22736 name: benzoyl-CoAs is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:2274 name: 7-methylguanine synonym: "7-Methylguanine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02242 "KEGG COMPOUND" is_a: CHEBI:25305 ! methylguanine [Term] id: CHEBI:22743 name: benzyl alcohols is_a: CHEBI:33854 ! aromatic alcohol [Term] id: CHEBI:22744 name: benzyl group synonym: "benzyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Bn" RELATED [ChEBI:] synonym: "C6H5-CH2-" RELATED [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "phenylalanine side-chain" RELATED [ChEBI:] synonym: "phenylmethyl" RELATED [IUPAC:] is_a: CHEBI:33452 ! benzylic group is_a: CHEBI:50325 ! canonical amino-acid side-chain relationship: is_substituent_group_from CHEBI:17578 ! toluene [Term] id: CHEBI:22746 name: 2-benzylsuccinyl-CoA def: "An acyl-CoA that has formula C32H46N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-benzyl-3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzylsuccinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19?,20-,24-,25-,26+,30-/m1/s1/f/h34-35,41,47-48,50,52H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KIRGTNPWUTXDFF-HAZSJVEQDV" RELATED InChIKey [ChEBI:] xref: ChEBI:c0341 "UM-BBD compID" xref: ChEBI:C09817 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:22748 name: benzyl 2-methyl-3-hydroxybutanoate is_a: CHEBI:35748 ! fatty acid ester [Term] id: CHEBI:22750 name: benzylisoquinoline alkaloid synonym: "benzylisoquinoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:22754 name: berberine alkaloid synonym: "berberine alkaloid" EXACT [ChEBI:] synonym: "berberine alkaloids" RELATED [ChEBI:] synonym: "berberines" RELATED [ChEBI:] is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:38512 ! dibenzoquinolizine [Term] id: CHEBI:22778 name: beta-D-galactosyl groups is_a: CHEBI:24164 ! galactosyl group [Term] id: CHEBI:22779 name: beta-D-galactosyl-(1,4)-N-acetyl-D-glucosaminyl group is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:22782 name: beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine is_a: CHEBI:22480 ! amino disaccharide is_a: CHEBI:22484 ! galactosamine oligosaccharide [Term] id: CHEBI:22783 name: beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl group synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranosyl" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04750 "KEGG COMPOUND" is_a: CHEBI:21507 ! N-acetyl-D-galactosaminyl group [Term] id: CHEBI:22784 name: beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine is_a: CHEBI:22782 ! beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine [Term] id: CHEBI:22788 name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramide is_a: CHEBI:20964 ! D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide [Term] id: CHEBI:22792 name: beta-D-galactosylqueosine is_a: CHEBI:29098 ! nucleoside Q [Term] id: CHEBI:22798 name: beta-D-glucoside synonym: "beta-D-glucoside" EXACT [ChEBI:] synonym: "beta-D-glucosides" RELATED [ChEBI:] is_a: CHEBI:35436 ! D-glucoside [Term] id: CHEBI:228 name: (4R,7R)-4-isopropenyl-7-methyloxepan-2-one def: "A 4-isopropenyl-7-methyloxepan-2-one that has formula C10H16O2." [] synonym: "(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" RELATED [KEGG COMPOUND:] synonym: "(4R,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4R,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "(4R,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNWZWUWUDAGNJB-RKDXNWHRBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11402 "KEGG COMPOUND" is_a: CHEBI:50238 ! 4-isopropenyl-7-methyloxepan-2-one [Term] id: CHEBI:22801 name: beta-D-glucosylceramide is_a: CHEBI:36500 ! glucosylceramide [Term] id: CHEBI:22811 name: beta-D-mannosylqueosine is_a: CHEBI:29098 ! nucleoside Q [Term] id: CHEBI:22823 name: beta-alanine derivative is_a: CHEBI:25359 ! modified amino acid relationship: has_functional_parent CHEBI:16958 ! beta-alanine [Term] id: CHEBI:22832 name: beta-aspartyl group synonym: "3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "aspart-4-yl" RELATED [IUPAC:] synonym: "aspart-4-yl group" RELATED [ChEBI:] synonym: "beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "isoaspartyl" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:22660 ! aspartic acid [Term] id: CHEBI:22838 name: beta-cyclopiazonic acid synonym: "beta-Cyclopiazonsaeure" RELATED [ChEBI:] synonym: "beta-Zyklopiazonsaeure" RELATED [ChEBI:] synonym: "C20H22N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38615 ! cyclopiazonic acid [Term] id: CHEBI:22841 name: 1-(butylstannyl)butan-2-ol synonym: "1-(butylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][Sn]([H])(CCCC)CC(O)CC" RELATED SMILES [ChEBI:] synonym: "beta-Hydroxybutylbutyltin" RELATED [UM-BBD:] synonym: "C8H20OSn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9O.C4H9.Sn.2H/c1-3-4(2)5;1-3-4-2;;;/h4-5H,2-3H2,1H3;1,3-4H2,2H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=CXSDIAMLMPWFRS-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: ChEBI:c0582 "UM-BBD compID" relationship: has_functional_parent CHEBI:23686 ! dibutylstannane [Term] id: CHEBI:22842 name: 1-(dibutylstannyl)butan-2-ol synonym: "1-(dibutylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][Sn](CCCC)(CCCC)CC(O)CC" RELATED SMILES [ChEBI:] synonym: "beta-Hydroxybutyldibutyltin" RELATED [UM-BBD:] synonym: "C12H28OSn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9O.2C4H9.Sn.H/c1-3-4(2)5;2*1-3-4-2;;/h4-5H,2-3H2,1H3;2*1,3-4H2,2H3;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IPGXTLBBSOMERK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChEBI:c0580 "UM-BBD compID" relationship: has_functional_parent CHEBI:27086 ! tributylstannane [Term] id: CHEBI:22843 name: 1-stannylbutan-2-ol synonym: "1-stannylbutan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][Sn]([H])([H])CC(O)CC" RELATED SMILES [ChEBI:] synonym: "beta-Hydroxybutyltin" RELATED [UM-BBD:] synonym: "C4H12OSn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9O.Sn.3H/c1-3-4(2)5;;;;/h4-5H,2-3H2,1H3;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWLBXVNTGOKRDZ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: ChEBI:c0584 "UM-BBD compID" relationship: has_functional_parent CHEBI:22966 ! butylstannane [Term] id: CHEBI:22849 name: beta-myrcene is_a: CHEBI:17221 ! myrcene [Term] id: CHEBI:2285 name: 7-(5-phospho-alpha-D-ribosyl)adenine def: "A purine ribonucleoside 5'-monophosphate compound having 6-aminopurine as the nucleobase." [] synonym: "7-(5-O-phosphono-beta-D-ribofuranosyl)-7H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "7-alpha-D-Ribosyladenine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NVOIXARBSSLBAS-WLZLVAIBDC" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c12" RELATED SMILES [ChEBI:] xref: Beilstein:6772810 "Beilstein Registry Number" xref: KEGG COMPOUND:C04378 "KEGG COMPOUND" is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate [Term] id: CHEBI:22860 name: amino-acid betaine def: "Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries three methyl substituents." [] synonym: "amino acid betaines" RELATED [ChEBI:] synonym: "amino-acid betaines" RELATED [ChEBI:] synonym: "betaines" RELATED [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine [Term] id: CHEBI:22861 name: betalain def: "Any of a group of coloured alkaloids occurring widely in plants of the order Centrospermae. They are divided into two groups, betacyanins and betaxanthins, and both occur in plant vacuoles." [] synonym: "betalains" RELATED [ChemIDplus:] xref: ChemIDplus:37279-84-8 "CAS Registry Number" is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:22865 name: biflavonyl is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:22866 name: bilanes is_a: CHEBI:25046 ! linear tetrapyrrole [Term] id: CHEBI:22868 name: bile salt def: "A sodium salt of the conjugate of any bile acid with either glycine or taurine." [] synonym: "bile salts" RELATED [ChEBI:] is_a: CHEBI:36078 ! cholanoid is_a: CHEBI:38700 ! organic sodium salt [Term] id: CHEBI:22869 name: bilins is_a: CHEBI:25046 ! linear tetrapyrrole [Term] id: CHEBI:22872 name: (glucosyluronic acid)bilirubin synonym: "(glucosyluronic acid)bilirubins" RELATED [ChEBI:] synonym: "bilirubin glucuronosides" RELATED [ChEBI:] is_a: CHEBI:33886 ! glucuronic acids [Term] id: CHEBI:2288 name: 7alpha,12alpha-dihydroxy-5beta-cholestan-3-one def: "A 12alpha-hydroxy steroid that has formula C27H46O3." [] synonym: "5beta-cholestane-7alpha,12alpha-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "7alpha,12alpha-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHVQPBXBALLUDF-QORHGLQKBA" RELATED InChIKey [ChEBI:] xref: Beilstein:3163548 "Beilstein Registry Number" xref: KEGG COMPOUND:C05453 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030113 "LIPID MAPS instance" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:22881 name: biopterins is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:22885 name: biotinyl group synonym: "biotinoyl" RELATED [ChEBI:] synonym: "biotinyl" RELATED [ChEBI:] synonym: "C10H15N2O2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:15956 ! biotin [Term] id: CHEBI:22888 name: biphenyls is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:22893 name: bis(hydroxymethyl)nitramine def: "A nitramine that has formula C2H6N2O4." [] synonym: "(nitroimino)dimethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H6N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRZHBAUINPFLED-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "OCN(CO)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1812063 "Beilstein Registry Number" xref: UM-BBD:c0644 "UM-BBD compID" is_a: CHEBI:25543 ! nitramine [Term] id: CHEBI:22894 name: bis(molybdopterin guanine dinucleotide)molybdenum def: "A molybdenum cofactor that has formula C40H44MoN20O26P4S4." [] synonym: "bis(molybdopterin guanine dinucleotide)molybdenum cofactor" RELATED [UniProt:] synonym: "C40H44MoN20O26P4S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C20H26N10O13P2S2.Mo/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-8/t2*4?,5?,6?,9-,10-,17?,18-;/m11./s1/f2C20H22N10O13P2S2.Mo/h2*46-47h,25,28-29H,21-22H2;/q2*-4;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SGPUIEVIARDFJO-HTUIUPIRDM" RELATED InChIKey [ChEBI:] synonym: "Mo(Dtpp-mGDP)2" RELATED [ChEBI:] synonym: "Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] is_a: CHEBI:21437 ! molybdenum cofactor is_a: CHEBI:37146 ! molybdopterin dinucleotide relationship: has_role CHEBI:25372 ! molybdopterin cofactor [Term] id: CHEBI:22896 name: bis-L-cysteinyl L-N3'-histidino L-serinyl tetrairon tetrasulfide is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:22897 name: bis-L-cysteinyl bis-L-histidino diiron disulfide is_a: CHEBI:49601 ! di-mu-sulfido-diiron [Term] id: CHEBI:22899 name: bisdechlorogeodin alt_id: CHEBI:545632 def: "An oxaspiro compound that has formula C17H14O7." [] synonym: "4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "bis-dechlorogeodin" RELATED [ChemIDplus:] synonym: "bisdechlorogeodin" EXACT [ChemIDplus:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)C11Oc2cc(C)cc(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCMPRFCVZKOFIT-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1299115 "Beilstein Registry Number" xref: ChemIDplus:3209-31-2 "CAS Registry Number" is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:2290 name: 7alpha-hydroxy-5beta-cholestan-3-one def: "A 7alpha-hydroxy steroid that has formula C27H46O2." [] synonym: "5beta-cholestan-7alpha-ol-3-one" RELATED [ChEBI:] synonym: "7alpha-Hydroxy-5beta-cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWOOALPDOJHOPO-YREUSXKVBA" RELATED InChIKey [ChEBI:] xref: Beilstein:2300476 "Beilstein Registry Number" xref: Beilstein:3159830 "Beilstein Registry Number" xref: KEGG COMPOUND:C05451 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030112 "LIPID MAPS instance" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:22901 name: bisphenol def: "By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone)." [] synonym: "bisphenols" RELATED [ChEBI:] is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:22902 name: bisphosphoglyceric acid synonym: "bisphosphoglyceric acid" EXACT [ChEBI:] synonym: "bisphosphoglyceric acids" RELATED [ChEBI:] is_a: CHEBI:24346 ! glyceric acid phosphate [Term] id: CHEBI:22905 name: blasticidin synonym: "blasticidins" RELATED [ChEBI:] is_a: CHEBI:26440 ! pyrimidine nucleoside relationship: has_role CHEBI:25605 ! nucleoside antibiotic [Term] id: CHEBI:22907 name: bleomycin alt_id: CHEBI:584977 def: "A glycopeptide antibiotic produced by the bacterium Streptomyces verticillus. The ter, 'bleomycin' refers to a family of structurally related compounds. When used as an anti-cancer agent, the chemotherapeutical forms are primarily bleomycin A2 and B2." [] is_a: CHEBI:23089 ! chelate-forming peptide is_a: CHEBI:24395 ! glycopeptide antibiotic [Term] id: CHEBI:22908 name: borate def: "A borate ion that has formula BO3." [] synonym: "(BO3)3-" RELATED [ChEBI:] synonym: "[BO3](3-)" RELATED [IUPAC:] synonym: "[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "BO3" RELATED FORMULA [ChEBI:] synonym: "BO3(3-)" RELATED [IUPAC:] synonym: "borate" EXACT IUPAC_NAME [IUPAC:] synonym: "borate ion" RELATED [ChEBI:] synonym: "InChI=1/BO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTBUEUYNUDRHOZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "trioxidoborate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoborate(3-) ion" RELATED [ChEBI:] synonym: "trioxoborate(III) anion" RELATED [ChEBI:] xref: Gmelin:164057 "Gmelin Registry Number" is_a: CHEBI:22909 ! borate ion relationship: is_conjugate_base_of CHEBI:29255 ! hydrogenborate [Term] id: CHEBI:22909 name: borate ion synonym: "borate anions" RELATED [ChEBI:] synonym: "borate ion" EXACT [ChEBI:] synonym: "borate ions" RELATED [ChEBI:] is_a: CHEBI:33619 ! boron oxoanion [Term] id: CHEBI:22910 name: borates def: "Salts and esters of boric acid." [] synonym: "Borat" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:33118 ! boric acid [Term] id: CHEBI:22912 name: bornane monoterpenoid synonym: "bornane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 ! monoterpenoid relationship: has_parent_hydride CHEBI:35783 ! bornane [Term] id: CHEBI:22916 name: boron molecular entity synonym: "boron compounds" RELATED [ChEBI:] synonym: "boron molecular entities" RELATED [ChEBI:] synonym: "boron molecular entity" EXACT [ChEBI:] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:27560 ! boron atom [Term] id: CHEBI:22917 name: phytogenic insecticide def: "An insecticide compound naturally occurring in plants." [] synonym: "botanical insecticide" RELATED [ChEBI:] synonym: "botanical insecticides" RELATED [ChEBI:] synonym: "phytogenic insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:22918 name: branched chain amino acid is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:22921 name: brassinosteroid synonym: "brassinosteroids" RELATED [ChEBI:] is_a: CHEBI:26124 ! phytosteroid [Term] id: CHEBI:22923 name: bromate salts synonym: "bromate salt" RELATED [ChEBI:] synonym: "bromates" RELATED [ChEBI:] synonym: "Bromatsalz" RELATED [ChEBI:] synonym: "Bromatsalze" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:49382 ! bromic acid relationship: has_part CHEBI:29223 ! bromate [Term] id: CHEBI:22925 name: bromide salt synonym: "bromide salts" RELATED [ChEBI:] synonym: "bromides" RELATED [ChEBI:] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:15858 ! bromide [Term] id: CHEBI:22926 name: bromohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a bromine atom." [] synonym: "brominated hydrocarbons" RELATED [ChEBI:] synonym: "bromohydrocarbons" RELATED [ChEBI:] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:22927 name: bromine atom def: "A halogen that has formula Br." [] synonym: "35Br" RELATED [IUPAC:] synonym: "[Br]" RELATED SMILES [ChEBI:] synonym: "Br" RELATED [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "Brom" RELATED [ChEBI:] synonym: "brome" RELATED [ChEBI:] synonym: "bromine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine" RELATED [ChEBI:] synonym: "bromo" RELATED [ChEBI:] synonym: "bromum" RELATED [ChEBI:] synonym: "InChI=1/Br" RELATED InChI [ChEBI:] synonym: "InChIKey=WKBOTKDWSSQWDR-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: WebElements:Br "WebElements" is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:22928 name: bromine molecular entity synonym: "bromine compounds" RELATED [ChEBI:] synonym: "bromine molecular entities" RELATED [ChEBI:] synonym: "bromine molecular entity" EXACT [ChEBI:] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:22927 ! bromine atom [Term] id: CHEBI:22929 name: bromoalkane synonym: "alkyl bromide" RELATED [ChEBI:] synonym: "alkyl bromides" RELATED [ChEBI:] synonym: "bromoalkanes" RELATED [ChEBI:] is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:24469 ! haloalkane [Term] id: CHEBI:22930 name: bromoamino acid def: "An amino acid containing at least one bromo substituent." [] is_a: CHEBI:24470 ! haloamino acid is_a: CHEBI:37158 ! bromocarboxylic acid [Term] id: CHEBI:22931 name: bromobisphenol is_a: CHEBI:22901 ! bisphenol is_a: CHEBI:22926 ! bromohydrocarbon [Term] id: CHEBI:22933 name: bromophenylalanine is_a: CHEBI:22930 ! bromoamino acid is_a: CHEBI:25985 ! phenylalanine derivative [Term] id: CHEBI:22934 name: bufanolide def: "A steroid lactone that has formula C24H38O2." [] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOHOSHERMSUCD-YQMMVUDVBN" RELATED InChIKey [ChEBI:] is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:22939 name: butanals is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:22944 name: butanediols is_a: CHEBI:23824 ! diol [Term] id: CHEBI:22950 name: butan-4-olide synonym: "butan-4-olides" RELATED [ChEBI:] is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:47016 ! tetrahydrofuranone [Term] id: CHEBI:22951 name: butanone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:22954 name: butanoyl-CoA is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:22958 name: butenedioic acid def: "A dicarboxylic acid that has formula C4H4O4." [] synonym: "2-butenedioic acid" RELATED [ChEBI:] synonym: "[H]C(=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-AOTPWWKUCS" RELATED InChIKey [ChEBI:] xref: Beilstein:8132074 "Beilstein Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:37155 ! hydrogen butenedioate [Term] id: CHEBI:22959 name: butenoic acid synonym: "butenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:26666 ! short-chain fatty acid [Term] id: CHEBI:22961 name: butenoyl-CoA synonym: "butenoyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:53024 ! alk-2-enoyl-CoA [Term] id: CHEBI:22965 name: butanamides is_a: CHEBI:29348 ! fatty amide [Term] id: CHEBI:22966 name: butylstannane def: "An organotin compound that has formula C4H12Sn." [] synonym: "[H][Sn]([H])([H])CCCC" RELATED SMILES [ChEBI:] synonym: "[Sn(Bu)H3]" RELATED [ChEBI:] synonym: "butylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "Butyltin" RELATED [UM-BBD:] synonym: "C4H12Sn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9.Sn.3H/c1-3-4-2;;;;/h1,3-4H2,2H3;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FAOSYNUKPVJLNZ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "MBT" RELATED [UM-BBD:] synonym: "Sn(Bu)H3" RELATED [IUPAC:] xref: Beilstein:4123112 "Beilstein Registry Number" xref: ChemIDplus:78763-54-9 "CAS Registry Number" xref: Gmelin:240042 "Gmelin Registry Number" xref: UM-BBD:c0583 "UM-BBD compID" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:22967 name: butyn-1-ols is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:22968 name: butynal is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:22970 name: butynediol is_a: CHEBI:23824 ! diol [Term] id: CHEBI:22972 name: butyryl group synonym: "Br" RELATED [CBN:] synonym: "butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoyl group" RELATED [ChEBI:] synonym: "butyryl" RELATED [CBN:] synonym: "C4H7O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]2-CO-" RELATED [IUPAC:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:30772 ! butyric acid [Term] id: CHEBI:22976 name: cadinene relationship: has_parent_hydride CHEBI:36513 ! cadinane relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:22977 name: cadmium atom def: "A zinc group element atom that has formula Cd." [] synonym: "48Cd" RELATED [IUPAC:] synonym: "[Cd]" RELATED SMILES [ChEBI:] synonym: "cadmio" RELATED [ChEBI:] synonym: "cadmium" RELATED [ChEBI:] synonym: "cadmium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd" RELATED [IUPAC:] synonym: "Cd" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cd" RELATED InChI [ChEBI:] synonym: "InChIKey=BDOSMKKIYDKNTQ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Kadmium" RELATED [NIST Chemistry WebBook:] xref: ChEBI:C01413 "KEGG COMPOUND" xref: ChemIDplus:7440-43-9 "CAS Registry Number" xref: KEGG COMPOUND:7440-43-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-43-9 "CAS Registry Number" xref: WebElements:Cd "WebElements" is_a: CHEBI:33340 ! zinc group element atom [Term] id: CHEBI:22978 name: cadmium molecular entity synonym: "cadmium compounds" RELATED [ChEBI:] synonym: "cadmium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:22977 ! cadmium atom [Term] id: CHEBI:22984 name: calcium atom def: "An alkaline earth metal atom that has formula Ca." [] synonym: "20Ca" RELATED [IUPAC:] synonym: "[Ca]" RELATED SMILES [ChEBI:] synonym: "Ca" RELATED [IUPAC:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "calcio" RELATED [ChEBI:] synonym: "calcium" EXACT IUPAC_NAME [IUPAC:] synonym: "Calcium" RELATED [KEGG COMPOUND:] synonym: "calcium" RELATED [ChEBI:] synonym: "InChI=1/Ca.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAQLAUHZSGTTLN-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Kalzium" RELATED [ChEBI:] xref: ChEBI:C00076 "KEGG COMPOUND" xref: ChemIDplus:7440-70-2 "CAS Registry Number" xref: WebElements:Ca "WebElements" is_a: CHEBI:22313 ! alkaline earth metal atom relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:22985 name: calcium molecular entity synonym: "calcium compounds" RELATED [ChEBI:] synonym: "calcium molecular entities" RELATED [ChEBI:] synonym: "calcium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:22984 ! calcium atom [Term] id: CHEBI:22986 name: calcium ionophore synonym: "calcium ionophores" RELATED [ChEBI:] is_a: CHEBI:24869 ! ionophore [Term] id: CHEBI:22987 name: calcium pectate is_a: CHEBI:25860 ! polygalacturonates [Term] id: CHEBI:22990 name: camalexin alt_id: CHEBI:504538 def: "An indole phytoalexin that has formula C11H8N2S." [] synonym: "3-(1,3-thiazol-2-yl)-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]n1cc(-c2nccs2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C11H8N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYODIJVWGPRBGQ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:4310041 "Beilstein Registry Number" is_a: CHEBI:24797 ! indole phytoalexin is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:22996 name: camphors is_a: CHEBI:23446 ! cyclic monoterpene ketone [Term] id: CHEBI:22998 name: canadine alt_id: CHEBI:109283 def: "A berberine alkaloid that has formula C20H21NO4." [] synonym: "5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine" RELATED [ChemIDplus:] synonym: "5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)benzo-1,3-dioxolo(5,6-a)quinolizine" RELATED [ChemIDplus:] synonym: "9,10-dimethoxy-2,3-(methylenedioxy)berbine" RELATED [ChemIDplus:] synonym: "9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21NO4" RELATED FORMULA [ChEBI:] synonym: "Canadin" RELATED [ChemIDplus:] synonym: "COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VZTUIEROBZXUFA-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "tetrahydroberberine" RELATED [ChemIDplus:] synonym: "xanthopuccine" RELATED [ChemIDplus:] xref: Beilstein:96683 "Beilstein Registry Number" xref: ChemIDplus:522-97-4 "CAS Registry Number" is_a: CHEBI:22754 ! berberine alkaloid [Term] id: CHEBI:23000 name: caprolactam is_a: CHEBI:24995 ! lactam [Term] id: CHEBI:23003 name: carbamate ester def: "An ester of carbamic acid." [] synonym: "carbamate esters" RELATED [ChEBI:] synonym: "carbamates" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:23004 name: carbamoyl group synonym: "-C(O)NH2" RELATED [ChEBI:] synonym: "-CONH2" RELATED [IUPAC:] synonym: "aminocarbonyl" RELATED [IUPAC:] synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamyl group" RELATED [ChEBI:] synonym: "carboxamide" RELATED [IUPAC:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:28616 ! carbamic acid [Term] id: CHEBI:23007 name: carbohydrate-containing antibiotic is_a: CHEBI:23008 ! carbohydrate relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:23008 name: carbohydrate def: "The generic term 'carbohydrate' includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more terminal groups to carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom, an amino group, a thiol group or similar heteroatomic groups. It also includes derivatives of these compounds. The term 'sugar' is frequently applied to monosaccharides and lower oligosaccharides. Cyclitols are generally not regarded as carbohydrates." [] synonym: "carbohidrato" RELATED [IUPAC:] synonym: "carbohidratos" RELATED [IUPAC:] synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC:] synonym: "glucide" RELATED [ChEBI:] synonym: "glucides" RELATED [ChEBI:] synonym: "glucido" RELATED [ChEBI:] synonym: "glucidos" RELATED [ChEBI:] synonym: "hydrates de carbone" RELATED [ChEBI:] synonym: "Kohlenhydrat" RELATED [ChEBI:] synonym: "Kohlenhydrate" RELATED [ChEBI:] synonym: "saccharide" RELATED [IUPAC:] synonym: "saccharides" RELATED [IUPAC:] synonym: "saccharidum" RELATED [ChEBI:] is_a: CHEBI:33243 ! natural product [Term] id: CHEBI:23012 name: carbon disulfide def: "An organosulfur compound that has formula CS2." [] synonym: "carbon disulfide" EXACT [ChEBI:] synonym: "Carbon disulfide" EXACT [NIST Chemistry WebBook:] synonym: "carbon disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon disulphide" RELATED [ChEBI:] synonym: "CS2" RELATED [IUPAC:] synonym: "CS2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "disulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CS2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGJOPFRUJISHPQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "S=C=S" RELATED SMILES [ChEBI:] xref: ChEBI:c0561 "UM-BBD compID" xref: ChemIDplus:75-15-0 "CAS Registry Number" xref: NIST Chemistry WebBook:75-15-0 "CAS Registry Number" is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:23014 name: carbon oxide synonym: "carbon oxides" RELATED [ChEBI:] synonym: "oxides of carbon" RELATED [ChEBI:] is_a: CHEBI:25701 ! organic oxide is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:23016 name: carbonates is_a: CHEBI:36963 ! organooxygen compound relationship: has_functional_parent CHEBI:28976 ! carbonic acid [Term] id: CHEBI:23018 name: carbonic anhydrase inhibitor def: "A compound that reduces the secretion of H(+) ions by the proximal kidney tubule through inhibition of carbonic anhydrase." [] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:23019 name: carbonyl group synonym: ">C=O" RELATED [IUPAC:] synonym: "carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonyl group" EXACT [ChEBI:] synonym: "CO" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 ! organodiyl group [Term] id: CHEBI:23022 name: carboxy-2-hydroxymuconate semialdehyde is_a: CHEBI:25422 ! muconate semialdehyde [Term] id: CHEBI:23024 name: carboxyamino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:230243 name: verrucarin A alt_id: CHEBI:9968 def: "A trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group." [] synonym: "(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@H]3OC(=O)\\C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@]4([H])O1)[C@]3(C)[C@]21CO1" RELATED SMILES [ChEBI:] synonym: "C27H34O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLUGUZJQJYVUHS-IDXDZYHTBB" RELATED InChIKey [ChEBI:] synonym: "Muconomycin A" RELATED [KEGG COMPOUND:] synonym: "Verrucarin A" EXACT [KEGG COMPOUND:] xref: Beilstein:1612598 "Beilstein Registry Number" xref: ChemIDplus:3148-09-2 "CAS Registry Number" xref: KEGG COMPOUND:3148-09-2 "CAS Registry Number" xref: KEGG COMPOUND:C09746 "KEGG COMPOUND" is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:32955 ! epoxide is_a: CHEBI:55517 ! trichothecene [Term] id: CHEBI:2303 name: 8-(1,1-dimethylallyl)galangin alt_id: CHEBI:420481 def: "A prenyl flavonol isolated from platanus acerifolia buds." [] synonym: "3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenyl-4<element>H</element>-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(1,1-Dimethyl-allyl)-3,5,7-trihydroxy-2-phenyl-chromen-4-one" RELATED [ChEMBL:] synonym: "8-(1,1-Dimethylallyl)galangin" EXACT [KEGG COMPOUND:] synonym: "8-(1,1-DMA)galangin" RELATED [KEGG COMPOUND:] synonym: "C20H18O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C=C)c1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXSVXVQCSMKRX-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:3566030 "Beilstein Registry Number" xref: KEGG COMPOUND:C11581 "KEGG COMPOUND" is_a: CHEBI:27116 ! trihydroxyflavone relationship: has_functional_parent CHEBI:5262 ! galangin [Term] id: CHEBI:23034 name: carboxynaphthalene is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:23041 name: carotenal synonym: "carotenals" RELATED [ChEBI:] is_a: CHEBI:27325 ! xanthophyll [Term] id: CHEBI:23042 name: carotene def: "Hydrocarbon carotenoids." [] synonym: "carotene" EXACT [ChEBI:] synonym: "carotenes" RELATED [ChEBI:] synonym: "carotenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35193 ! tetraterpene [Term] id: CHEBI:23043 name: epoxycarotenoid synonym: "carotenoid epoxides" RELATED [ChEBI:] synonym: "epoxycarotenoids" RELATED [ChEBI:] is_a: CHEBI:27325 ! xanthophyll is_a: CHEBI:32955 ! epoxide [Term] id: CHEBI:23044 name: carotenoid def: "One of a class of tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded." [] synonym: "carotenes and carotenoids" RELATED [ChemIDplus:] synonym: "carotenoid" EXACT IUPAC_NAME [IUPAC:] synonym: "carotenoids" RELATED [ChEBI:] xref: ChemIDplus:36-88-4 "CAS Registry Number" is_a: CHEBI:26935 ! tetraterpenoid relationship: has_parent_hydride CHEBI:23042 ! carotene [Term] id: CHEBI:23045 name: carotenol synonym: "carotenols" RELATED [ChEBI:] synonym: "hydroxycarotenoids" RELATED [ChEBI:] is_a: CHEBI:27325 ! xanthophyll [Term] id: CHEBI:23046 name: carveol def: "A limonene monoterpenoid that has formula C10H16O." [] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Isopropenyl-2-methyl-2-cyclohexen-1-ol" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(=C)C1CC=C(C)C(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "p-Mentha-1,8-dien-6-ol" RELATED [ChemIDplus:] synonym: "p-Mentha-6,8-dien-2-ol" RELATED [ChemIDplus:] xref: Beilstein:1861032 "Beilstein Registry Number" xref: ChemIDplus:99-48-9 "CAS Registry Number" is_a: CHEBI:25040 ! limonene monoterpenoid relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:23048 name: carvones is_a: CHEBI:25186 ! p-menthane monoterpenoid relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:23051 name: castasterone def: "A 2alpha-hydroxy steroid that has formula C28H48O5." [] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O5" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYUIKSFYFRVQLF-YLNAYWRABS" RELATED InChIKey [ChEBI:] xref: Beilstein:3657132 "Beilstein Registry Number" xref: ChemIDplus:80736-41-0 "CAS Registry Number" xref: LIPID MAPS:LMST01030129 "LIPID MAPS instance" is_a: CHEBI:22921 ! brassinosteroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36858 ! 2alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36866 ! 23-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid relationship: has_role CHEBI:26157 ! plant growth stimulator [Term] id: CHEBI:23053 name: catechin def: "Polyphenolic antioxidant plant metabolites with a flavonoid or flavan-3-ol structure." [] synonym: "catechin" EXACT [ChEBI:] synonym: "catechins" RELATED [ChEBI:] is_a: CHEBI:24036 ! flavanol [Term] id: CHEBI:23055 name: catechol melanin is_a: CHEBI:25179 ! melanin [Term] id: CHEBI:23057 name: cathasterone def: "A phytosteroid that has formula C28H48O3." [] synonym: "(22S)-3beta,22-dihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-oxo-campestan-3beta,22R-diol" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSVPGVHCEQDJCZ-VGEHDTSWBK" RELATED InChIKey [ChEBI:] xref: Beilstein:7416517 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030132 "LIPID MAPS instance" is_a: CHEBI:26124 ! phytosteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid [Term] id: CHEBI:23062 name: cellodextrin is_a: CHEBI:23652 ! dextrins [Term] id: CHEBI:23064 name: cephalosporanic acid def: "A cephalosporin that has formula C10H11NO5S." [] synonym: "(6R)-3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(=O)N1C(C(O)=O)=C(COC(C)=O)CS2" RELATED SMILES [ChEBI:] synonym: "C10H11NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGBFLZPYDUKSPT-TUGYLMDIDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:23066 ! cephalosporin [Term] id: CHEBI:23066 name: cephalosporin alt_id: CHEBI:3538 def: "A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring." [] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H8N2O3SR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H11NO3S" RELATED FORMULA [ChEBI:] synonym: "Cephalosporin" EXACT [KEGG COMPOUND:] synonym: "cephalosporins" RELATED [ChEBI:] xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:6762896 "PubMed citation" xref: KEGG COMPOUND:C00875 "KEGG COMPOUND" is_a: CHEBI:38311 ! cephem [Term] id: CHEBI:23069 name: ceramide 2-(methylamino)ethylphosphonate is_a: CHEBI:36495 ! ceramide 1-phosphonate relationship: has_functional_parent CHEBI:15573 ! (2-aminoethyl)phosphonic acid [Term] id: CHEBI:23073 name: glycopentaosylceramide is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:23075 name: glycotetraosylceramide def: "An oligoglycosylceramide consisting of a glycotetraosyl moiety attached to the ceramide oxygen with an unspecified N-acyl substituent attached to the ceramide nitrogen." [] synonym: "glycotetraosylceramides" RELATED [ChEBI:] is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:23079 name: cerebroside def: "Any member of a group of glycosphingolipids, also known as monoglycosylceramides, which are important components in animal muscle and nerve cell membranes." [] synonym: "cerebrosides" RELATED [ChEBI:] synonym: "monoglycosylceramide" RELATED [ChEBI:] synonym: "monoglycosylceramides" RELATED [ChEBI:] is_a: CHEBI:17761 ! ceramide is_a: CHEBI:25513 ! neutral glycosphingolipid [Term] id: CHEBI:23080 name: cerotoyl group synonym: "C26H51O" RELATED FORMULA [ChEBI:] synonym: "cerotoyl" RELATED [CBN:] synonym: "CH3-[CH2]24-CO-" RELATED [IUPAC:] synonym: "Crt" RELATED [CBN:] synonym: "hexacosanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:31009 ! cerotic acid [Term] id: CHEBI:23081 name: ceryl group synonym: "C26H53" RELATED FORMULA [ChEBI:] synonym: "ceryl" RELATED [ChEBI:] synonym: "CH3-[CH2]25-" RELATED [IUPAC:] synonym: "hexacosan-1-yl" RELATED [ChEBI:] synonym: "hexacosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32940 ! hexacosane [Term] id: CHEBI:23084 name: cetraxates is_a: CHEBI:26004 ! phenylpropanoid is_a: CHEBI:50754 ! cyclohexanecarboxylate ester relationship: has_role CHEBI:23888 ! drug [Term] id: CHEBI:23086 name: chalcones def: "1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar, and its derivatives formed by substitution." [] synonym: "chalcones" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C15589 "KEGG COMPOUND" is_a: CHEBI:17087 ! ketone is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:23089 name: chelate-forming peptide is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:23092 name: chemosterilant def: "A substance intended to sterilize any organism." [] synonym: "chemosterilants" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:230973 name: 3-pyrrolidin-1-yl-N-[6-(3-pyrrolidin-1-ylpropionylamino)acridin-3-yl]propionamide alt_id: CHEBI:45215 is_a: CHEBI:22213 ! acridines is_a: CHEBI:46737 ! amido monocarboxylic acid amide is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:23098 name: chiro-inositol synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "chiro-inositol" EXACT [ChEBI:] synonym: "chiro-inositols" RELATED [ChEBI:] is_a: CHEBI:24848 ! inositol [Term] id: CHEBI:23100 name: chitin synthesis inhibitor is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:23101 name: N,N'-diacetylchitobiose synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "Chitobiose" RELATED [KEGG GLYCAN:] xref: KEGG GLYCAN:G10336 "KEGG GLYCAN" is_a: CHEBI:22480 ! amino disaccharide relationship: has_functional_parent CHEBI:50674 ! chitobiose [Term] id: CHEBI:23102 name: chitobiosyldiphosphodolichol is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide is_a: CHEBI:23875 ! dolichol phosphate is_a: CHEBI:37531 ! polyprenol diphosphate relationship: has_functional_parent CHEBI:50674 ! chitobiose [Term] id: CHEBI:23103 name: chitodextrin is_a: CHEBI:23652 ! dextrins [Term] id: CHEBI:23104 name: chitooligosaccharide is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:23109 name: chlorates is_a: CHEBI:17322 ! chloric acid [Term] id: CHEBI:2311 name: Oplophorus luciferin synonym: "8-benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "coelenterate luciferin" RELATED [ChEBI:] synonym: "coelenterazine" RELATED [ChEBI:] synonym: "InChI=1/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YHIPILPTUVMWQT-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "Oplophorus luciferin" EXACT [KEGG COMPOUND:] xref: Beilstein:902535 "Beilstein Registry Number" xref: KEGG COMPOUND:C15037 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols is_a: CHEBI:37847 ! imidazopyrazine relationship: has_parent_hydride CHEBI:37846 ! imidazo[1,2-a]pyrazine relationship: has_role CHEBI:25078 ! luciferin [Term] id: CHEBI:23114 name: chloride salt synonym: "chloride salts" RELATED [ChEBI:] synonym: "chlorides" RELATED [ChEBI:] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:17996 ! chloride [Term] id: CHEBI:23115 name: chlorohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a chlorine atom." [] synonym: "chlorinated hydrocarbons" RELATED [ChEBI:] synonym: "chlorohydrocarbons" RELATED [ChEBI:] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23116 name: chlorine atom def: "A halogen that has formula Cl." [] synonym: "17Cl" RELATED [IUPAC:] synonym: "[Cl]" RELATED SMILES [ChEBI:] synonym: "Chlor" RELATED [ChEBI:] synonym: "chlore" RELATED [ChEBI:] synonym: "chlorine" RELATED [ChEBI:] synonym: "chlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorum" RELATED [ChEBI:] synonym: "Cl" RELATED [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "cloro" RELATED [ChEBI:] synonym: "InChI=1/Cl" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAMOUSCENKQFHK-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: WebElements:Cl "WebElements" is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:23117 name: chlorine molecular entity is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:23116 ! chlorine atom [Term] id: CHEBI:23118 name: chlorites is_a: CHEBI:29219 ! chlorous acid [Term] id: CHEBI:23119 name: chloropropane-1,2-diol is_a: CHEBI:26284 ! propane-1,2-diols is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23120 name: 3-chloroprop-2-en-1-ol def: "A propenol that has formula C3H5ClO." [] synonym: "3-chloro-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "3-chloroallyl alcohol" RELATED [ChemIDplus:] synonym: "3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJGHXDNIPAWLLE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "OCC=CCl" RELATED SMILES [ChEBI:] xref: Beilstein:1734872 "Beilstein Registry Number" xref: ChemIDplus:29560-84-7 "CAS Registry Number" is_a: CHEBI:26300 ! propenol is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23123 name: chloroacetate synonym: "[O-]C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2ClO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOCAUTSVDIKZOP-CFPGYYOACP" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:27869 ! chloroacetic acid [Term] id: CHEBI:23127 name: chloroalanine is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:23129 ! chloroamino acid [Term] id: CHEBI:23128 name: chloroalkane synonym: "alkyl chloride" RELATED [ChEBI:] synonym: "alkyl chlorides" RELATED [ChEBI:] synonym: "chloroalkane" EXACT [ChEBI:] synonym: "chloroalkanes" RELATED [ChEBI:] is_a: CHEBI:23115 ! chlorohydrocarbon is_a: CHEBI:24469 ! haloalkane [Term] id: CHEBI:23129 name: chloroamino acid is_a: CHEBI:24470 ! haloamino acid is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23130 name: chloroaniline is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:23132 name: chlorobenzenes is_a: CHEBI:36686 ! chloroarene [Term] id: CHEBI:23133 name: chlorobenzoate synonym: "chlorobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:23134 name: chlorobenzoic acid synonym: "chlorobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:36685 ! chlorocarboxylic acid [Term] id: CHEBI:23135 name: chlorobenzophenone is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23136 name: chlorobenzoyl-CoA is_a: CHEBI:22736 ! benzoyl-CoAs is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23138 name: chlorocatechol is_a: CHEBI:33566 ! catechols is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23139 name: chlorocyclohexene is_a: CHEBI:23128 ! chloroalkane [Term] id: CHEBI:23140 name: chlorodienelactone is_a: CHEBI:25000 ! lactone is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23141 name: chloroethanol is_a: CHEBI:23982 ! ethanols is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23142 name: chloroethenes synonym: "chloroethylenes" RELATED [ChEBI:] is_a: CHEBI:36387 ! chloroalkene is_a: CHEBI:51316 ! haloethene [Term] id: CHEBI:23144 name: chlorogenate is_a: CHEBI:16112 ! chlorogenic acid [Term] id: CHEBI:23147 name: chlorohydroquinones is_a: CHEBI:24646 ! hydroquinones is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:17594 ! hydroquinone [Term] id: CHEBI:23148 name: chloromethanes is_a: CHEBI:23128 ! chloroalkane is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:23150 name: chlorophenol is_a: CHEBI:38856 ! halophenol [Term] id: CHEBI:23151 name: chlorophenoxyacetate ion is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:38846 ! phenoxyacetate [Term] id: CHEBI:23152 name: chlorophenoxyacetic acid is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:8075 ! phenoxyacetic acid [Term] id: CHEBI:23154 name: chlorophenylethane is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23155 name: chlorophenylethylene is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23156 name: chlorophenylmethane is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23162 name: chloropropene is_a: CHEBI:23128 ! chloroalkane [Term] id: CHEBI:231667 name: \{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone alt_id: CHEBI:41172 is_a: CHEBI:38836 ! 1-benzothiophenes is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:23169 name: cholate salt def: "A salt of cholic acid." [] synonym: "cholate salts" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16359 ! cholic acid relationship: has_part CHEBI:29747 ! cholate [Term] id: CHEBI:2317 name: 8-epiiridodial lactol synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJGPEAXUHQRLNC-PEBGCTIMBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:38131 ! lactol [Term] id: CHEBI:23178 name: cholest-7-ene def: "A cholestanoid that has formula C27H46." [] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APXXTQNUGVCUBV-WUHSCZTQBL" RELATED InChIKey [ChEBI:] is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:23197 name: cholestanoyl-CoA def: "A steroidal acyl-CoA formed by thioester formation between CoA and any derivative of cholestan-26-oic acid." [] synonym: "cholestanoyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:52135 ! steroidal acyl-CoA [Term] id: CHEBI:232 name: (+)-cis-carveol def: "A carveol that has formula C10H16O." [] synonym: "(+)-(4S,6S)-cis-carveol" RELATED [ChEBI:] synonym: "(1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6S)-cis-Carveol" RELATED [KEGG COMPOUND:] synonym: "(4S,6S)-p-mentha-1,8-dien-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CC=C(C)[C@@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVONGHXFVOKBV-UWVGGRQHBY" RELATED InChIKey [ChEBI:] xref: Beilstein:2206716 "Beilstein Registry Number" xref: KEGG COMPOUND:C11408 "KEGG COMPOUND" is_a: CHEBI:23046 ! carveol relationship: is_enantiomer_of CHEBI:227 ! (-)-cis-carveol [Term] id: CHEBI:23203 name: cholestenoyl-CoA synonym: "cholestenoyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:52135 ! steroidal acyl-CoA [Term] id: CHEBI:23213 name: choline ester synonym: "choline esters" RELATED [ChEBI:] is_a: CHEBI:35701 ! ester relationship: has_functional_parent CHEBI:15354 ! choline [Term] id: CHEBI:23216 name: choline sulfates is_a: CHEBI:23213 ! choline ester is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester [Term] id: CHEBI:23217 name: cholines is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:23218 name: choloyl-CoAs is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:23219 name: bile acid taurine conjugate def: "Amide of a bile acid with taurine." [] synonym: "bile acid taurine conjugates" RELATED [ChEBI:] is_a: CHEBI:36249 ! bile acid conjugate relationship: has_functional_parent CHEBI:15891 ! taurine [Term] id: CHEBI:23220 name: cholyl group synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "cholalyl" RELATED [ChEBI:] synonym: "cholyl" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:23229 name: chromanol is_a: CHEBI:23230 ! chromanes [Term] id: CHEBI:23230 name: chromanes is_a: CHEBI:38443 ! 1-benzopyran [Term] id: CHEBI:23232 name: chromenes is_a: CHEBI:38443 ! 1-benzopyran [Term] id: CHEBI:23234 name: dichromic acid def: "A chromium oxoacid that has formula Cr2H2O7." [] synonym: "[(HO)Cr(O)2OCr(O)2(OH)]" RELATED [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "chromic acid" RELATED [ChemIDplus:] synonym: "Cr2H2O7" RELATED FORMULA [ChEBI:] synonym: "dichromic(VI) acid" RELATED [ChemIDplus:] synonym: "Dichromsaeure" RELATED [ChEBI:] synonym: "dihydrogen(heptaoxidodichromate)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Cr2O7" RELATED [IUPAC:] synonym: "InChI=1/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/f2Cr.2HO.5O/h;;2*1h;;;;;/q2m;2*-1;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=CMMUKUYEPRGBFB-XDIGVAEBCM" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(hydroxidodioxidochromium)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodichromic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13530-68-2 "CAS Registry Number" xref: Gmelin:101517 "Gmelin Registry Number" is_a: CHEBI:35401 ! chromium oxoacid relationship: is_conjugate_acid_of CHEBI:33142 ! hydrogen dichromate [Term] id: CHEBI:23237 name: chromium molecular entity synonym: "chromium compounds" RELATED [ChEBI:] synonym: "chromium molecular entities" RELATED [ChEBI:] synonym: "chromium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:28073 ! chromium atom [Term] id: CHEBI:23238 name: chromone is_a: CHEBI:38445 ! chromenone [Term] id: CHEBI:23239 name: chromopeptide is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:23240 name: chromophore def: "The part (atom or group of atoms) of a molecular entity in which the electronic transition responsible for a given spectral band is approximately localized." [] synonym: "chromophore" EXACT IUPAC_NAME [IUPAC:] synonym: "chromophores" RELATED [ChEBI:] is_a: CHEBI:52215 ! photochemical role [Term] id: CHEBI:232420 name: (2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide alt_id: CHEBI:42619 is_a: CHEBI:48575 ! 6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide [Term] id: CHEBI:23243 name: cineole synonym: "cineoles" RELATED [ChEBI:] is_a: CHEBI:25186 ! p-menthane monoterpenoid relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:23245 name: cinnamaldehydes is_a: CHEBI:51688 ! enal [Term] id: CHEBI:232450 name: (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide alt_id: CHEBI:42464 is_a: CHEBI:48575 ! 6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide [Term] id: CHEBI:23246 name: cinnamamide is_a: CHEBI:23247 ! cinnamamides [Term] id: CHEBI:23247 name: cinnamamides is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:23248 name: cinnamate def: "A member of the cinnamates that has formula C9H7O2." [] synonym: "3-phenyl-2-propenoate" RELATED [ChEBI:] synonym: "3-phenyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "3-phenylacrylate" RELATED [ChEBI:] synonym: "3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "cinnamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/fC9H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-HSILYQCSCU" RELATED InChIKey [ChEBI:] xref: Beilstein:3904519 "Beilstein Registry Number" xref: ChemIDplus:4151-45-5 "CAS Registry Number" xref: Gmelin:328657 "Gmelin Registry Number" is_a: CHEBI:36091 ! cinnamates relationship: is_conjugate_base_of CHEBI:27386 ! cinnamic acid [Term] id: CHEBI:23252 name: cinnamic acids is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:23253 name: cinnamoyl-CoAs is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:23256 name: cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:35982 ! hepta-4,6-dienoate [Term] id: CHEBI:23266 name: cis-1,2-dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene is_a: CHEBI:23783 ! naphthalenediols is_a: CHEBI:24721 ! hydroxymethylnaphthalene [Term] id: CHEBI:23267 name: cis-1,2-dihydroxy-1,2-dihydro-7-methylnaphthalene is_a: CHEBI:23783 ! naphthalenediols is_a: CHEBI:25324 ! methylnaphthalenes [Term] id: CHEBI:23268 name: cis-1,2-dihydroxy-1,2-dihydro-8-carboxynaphthalene is_a: CHEBI:23034 ! carboxynaphthalene [Term] id: CHEBI:23269 name: cis-1,2-dihydroxy-1,2-dihydro-8-methylnaphthalene is_a: CHEBI:23783 ! naphthalenediols is_a: CHEBI:25324 ! methylnaphthalenes [Term] id: CHEBI:23276 name: cis-14-hydroxy-10,13-dioxo-7-heptadecenoic acid L-aspartate ester is_a: CHEBI:22661 ! aspartic acid derivative [Term] id: CHEBI:23277 name: cis-2,3-dehydroacyl-CoA is_a: CHEBI:51006 ! dehydroacyl-CoA [Term] id: CHEBI:232772 name: 4-(\{(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile alt_id: CHEBI:45885 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:232821 name: (1S,3R,7S,8S,8aR)-8-(2-\{(4R,6R)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate alt_id: CHEBI:40430 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:46952 ! oxazinane [Term] id: CHEBI:23285 name: cis-2,6-dimethyl-5-methylenehept-2-enoic acid is_a: CHEBI:36153 ! 2,6-dimethyl-5-methylenehept-2-enoic acid [Term] id: CHEBI:23286 name: cis-3,4-dihydrophenanthrene-3,4-diol synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "cis-3,4-dihydro-3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "cis-3,4-dihydrophenanthrene-3,4-diol" EXACT [UM-BBD:] synonym: "cis-3,4-dihydroxy-3,4-dihydrophenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-cis-3,4-dihydrodiol" RELATED [UM-BBD:] synonym: "rel-(3S,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4679676 "Beilstein Registry Number" xref: UM-BBD:c0434 "UM-BBD compID" is_a: CHEBI:37464 ! 3,4-dihydrophenanthrene-3,4-diol [Term] id: CHEBI:23288 name: cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol is_a: CHEBI:23469 ! cyclohexadienediol [Term] id: CHEBI:23292 name: cis-3-hexenal is_a: CHEBI:20030 ! 3-hexenal [Term] id: CHEBI:23294 name: cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate is_a: CHEBI:36193 ! cyclohexadienedicarboxylate [Term] id: CHEBI:23297 name: cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion is_a: CHEBI:35904 ! 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate [Term] id: CHEBI:23298 name: cis-4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36155 ! 4-amino-2-oxohepta-3,5-dienedioate [Term] id: CHEBI:233 name: (4S,7R)-4-isopropenyl-7-methyloxepan-2-one def: "A 4-isopropenyl-7-methyloxepan-2-one that has formula C10H16O2." [] synonym: "(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" RELATED [KEGG COMPOUND:] synonym: "(4S,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4S,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "(4S,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNWZWUWUDAGNJB-BDAKNGLRBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11414 "KEGG COMPOUND" is_a: CHEBI:50238 ! 4-isopropenyl-7-methyloxepan-2-one [Term] id: CHEBI:23303 name: cis-5-carboxylatomethyl-2-oxohex-3-ene-1,6-dioate is_a: CHEBI:27092 ! tricarboxylate [Term] id: CHEBI:23310 name: (1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol synonym: "(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl4O2" RELATED FORMULA [ChEBI:] synonym: "cis-chlorobenzene dihydrodiol" RELATED [UM-BBD:] synonym: "InChI=1/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=QMPJUPQCSWMOMB-OLQVQODUBX" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl" RELATED SMILES [ChEBI:] xref: UM-BBD:c0775 "UM-BBD compID" relationship: has_functional_parent CHEBI:18855 ! 1,2,3,4-tetrachlorobenzene [Term] id: CHEBI:23311 name: cis-inositol def: "An inositol that has formula C6H12O6." [] synonym: "(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3,4,5,6/0-cyclohexanetetrol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "cis-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-JMVOWJSSBA" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24848 ! inositol [Term] id: CHEBI:23313 name: cis-vaccenoyl group synonym: "(11Z)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-octadec-11-enoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "cis-vaccenoyl" RELATED [ChEBI:] is_a: CHEBI:27261 ! vaccenoyl group relationship: is_substituent_group_from CHEBI:50464 ! cis-vaccenic acid [Term] id: CHEBI:23315 name: citraconoyl group synonym: "(2Z)-2-methylbut-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylmaleyl" RELATED [ChEBI:] synonym: "C5H4O2" RELATED FORMULA [ChEBI:] synonym: "citraconoyl" RELATED [ChEBI:] synonym: "citraconoyl group" EXACT [ChEBI:] is_a: CHEBI:23855 ! divalent carboacyl group [Term] id: CHEBI:23316 name: citral def: "A member of the citrals that has formula C10H16O." [] synonym: "3,7-dimethyl-2,6-octadienal" RELATED [ChEBI:] synonym: "3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C=O)=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WTEVQBCEXWBHNA-UHFFFAOYAM" RELATED InChIKey [ChEBI:] is_a: CHEBI:23317 ! citrals [Term] id: CHEBI:23317 name: citrals is_a: CHEBI:25409 ! monoterpenoid is_a: CHEBI:51688 ! enal [Term] id: CHEBI:2332 name: 9-(5-phosphoribofuranosyl)-6-mercaptopurine is_a: CHEBI:35666 ! thiopurine is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate [Term] id: CHEBI:23324 name: citrullines is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:23325 name: clavicipitic acid def: "An ergot alkaloid that has formula C16H18N2O2." [] synonym: "6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC1NC(Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZMAHZAQMKNJIG-LILDFLRNCC" RELATED InChIKey [ChEBI:] xref: Beilstein:4706032 "Beilstein Registry Number" xref: Beilstein:554154 "Beilstein Registry Number" is_a: CHEBI:23943 ! ergot alkaloid relationship: has_parent_hydride CHEBI:48268 ! 1H-azepino[5,4,3-cd]indole [Term] id: CHEBI:23333 name: cob(III)alamins is_a: CHEBI:23334 ! cobalamins [Term] id: CHEBI:23334 name: cobalamins is_a: CHEBI:23341 ! cobamides [Term] id: CHEBI:23336 name: cobalt cation synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt cations" RELATED [ChEBI:] is_a: CHEBI:33515 ! transition element cation [Term] id: CHEBI:23339 name: cobamic acid def: "A cobalt corrinoid that has formula C53H74CoN5O21P." [] synonym: "[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "C53H74CoN5O21P" RELATED FORMULA [ChEBI:] synonym: "cobamic acid" EXACT [CBN:] synonym: "InChI=1/C53H76N5O21P.Co/c1-24(78-80(75,76)79-44-32(23-59)77-48(74)43(44)73)22-54-34(60)16-17-50(6)30(18-38(67)68)47-53(9)52(8,21-40(71)72)29(12-15-37(65)66)42(58-53)26(3)46-51(7,20-39(69)70)27(10-13-35(61)62)31(55-46)19-33-49(4,5)28(11-14-36(63)64)41(56-33)25(2)45(50)57-47;/h19,24,27-30,32,43-44,47-48,59,73-74H,10-18,20-23H2,1-9H3,(H9,54,55,56,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76);/q;+2/p-2/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1/fC53H74N5O21P.Co/h54,61,63,65,67,69,71H;/q-2;m/b33-19-,45-25-,46-26-;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDTDRRBOAWVNMK-VEQSBKGRDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:23341 name: cobamides is_a: CHEBI:23390 ! cobalt-corrinoid hexaamide [Term] id: CHEBI:23345 name: cobyric acid def: "A cobalt-corrinoid hexaamide that has formula C45H65CoN10O8." [] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C45H65CoN10O8" RELATED FORMULA [ChEBI:] synonym: "Cby" RELATED [CBN:] synonym: "cobyric acid" EXACT [CBN:] synonym: "cobyrinic a,b,c,d,e,g-hexaamide" RELATED [CBN:] synonym: "cobyrinic acid-abcdeg-hexamide" RELATED [ChemIDplus:] synonym: "Factor V1a" RELATED [CBN:] synonym: "InChI=1/C45H66N10O8.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H65N10O8.Co/h62H,46-51H2;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=BORCAUPXFYNHHW-MMPVIGGSDY" RELATED InChIKey [ChEBI:] xref: Beilstein:4122664 "Beilstein Registry Number" xref: ChemIDplus:14708-92-0 "CAS Registry Number" is_a: CHEBI:23390 ! cobalt-corrinoid hexaamide relationship: has_functional_parent CHEBI:33907 ! cob(III)yrinic acid relationship: has_functional_parent CHEBI:52499 ! cob(II)yrinic acid relationship: has_functional_parent CHEBI:52500 ! cobyrinic acid [Term] id: CHEBI:23347 name: coclaurine is_a: CHEBI:22750 ! benzylisoquinoline alkaloid is_a: CHEBI:24923 ! isoquinolinol is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline [Term] id: CHEBI:23354 name: coenzyme def: "A low-molecular-weight, non-protein organic compound participating in enzymatic reactions as dissociable acceptor or donor of chemical groups or electrons." [] synonym: "coenzyme" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzymes" RELATED [ChEBI:] is_a: CHEBI:23357 ! cofactor [Term] id: CHEBI:23356 name: S-substituted coenzyme M synonym: "S-substituted coenzymes M" RELATED [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid relationship: has_functional_parent CHEBI:17905 ! coenzyme M [Term] id: CHEBI:23357 name: cofactor def: "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group)." [] synonym: "cofactor" EXACT [IUPAC:] synonym: "cofactors" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23359 name: colchicine alt_id: CHEBI:107767 def: "A carbotricyclic compound that has formula C22H25NO6." [] synonym: "C22H25NO6" RELATED FORMULA [ChEBI:] synonym: "COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKHMKGGTNLKSZ-MPIMZMORCX" RELATED InChIKey [ChEBI:] synonym: "N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2228812 "Beilstein Registry Number" xref: NIST Chemistry WebBook:54192-66-4 "CAS Registry Number" is_a: CHEBI:38032 ! carbotricyclic compound [Term] id: CHEBI:23360 name: colitose def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "3,6-deoxy-L-galactose" RELATED [ChEBI:] synonym: "3,6-dideoxy-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTQICZXQYZQNE-ZLUOBGJFBL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4221-05-0 "CAS Registry Number" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:23362 name: colominic acid is_a: CHEBI:26206 ! polysialic acid [Term] id: CHEBI:23365 name: commelinoid glucuronoarabinoxylan is_a: CHEBI:24300 ! glucuronoarabinoxylans [Term] id: CHEBI:23366 name: compatible osmolytes is_a: CHEBI:25728 ! osmolyte [Term] id: CHEBI:23367 name: molecular entity def: "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." [] synonym: "entidad molecular" RELATED [IUPAC:] synonym: "entidades moleculares" RELATED [IUPAC:] synonym: "entite moleculaire" RELATED [IUPAC:] synonym: "molecular entities" RELATED [IUPAC:] synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC:] synonym: "molekulare Entitaet" RELATED [ChEBI:] is_a: CHEBI:24431 ! molecular structure [Term] id: CHEBI:23375 name: copalyl diphosphate def: "A diterpenyl phosphate that has formula C20H36O7P2." [] synonym: "3-methyl-5-(5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-SFPINXMIDC" RELATED InChIKey [ChEBI:] xref: ChEBI:C06089 "KEGG COMPOUND" is_a: CHEBI:36770 ! labdane diterpenoid is_a: CHEBI:36772 ! diterpenyl phosphate [Term] id: CHEBI:23377 name: copper molecular entity synonym: "copper compounds" RELATED [ChEBI:] synonym: "copper molecular entities" RELATED [ChEBI:] synonym: "copper molecular entity" EXACT [ChEBI:] is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:28694 ! copper atom [Term] id: CHEBI:23378 name: copper cation synonym: "copper cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper cations" RELATED [ChEBI:] synonym: "Cu" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:37404 ! elemental copper [Term] id: CHEBI:23382 name: copper-sulfur cluster def: "A copper-sulfur cluster is a unit comprising two or more copper atoms and bridging sulfur ligand(s)." [] synonym: "copper-sulfur clusters" RELATED [ChEBI:] synonym: "Cu-S cluster" RELATED [ChEBI:] synonym: "Cu-S clusters" RELATED [ChEBI:] is_a: CHEBI:25214 ! metal-sulfur cluster is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:233869 name: 4-(phenylazo)aniline def: "Azobenzene substituted at one of the 4-positions by an amino group." [] synonym: "4-(Phenylazo)benzenamine" RELATED [ChemIDplus:] synonym: "4-[(E)-phenyldiazenyl]aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-1,1'-azobenzene" RELATED [ChemIDplus:] synonym: "4-Aminoazobenzene" RELATED [ChemIDplus:] synonym: "4-Phenylazo-phenylamine" RELATED [ChEMBL:] synonym: "AAB" RELATED [ChEBI:] synonym: "Aniline Yellow" RELATED [ChemIDplus:] synonym: "C12H11N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=QPQKUYVSJWQSDY-CCEZHUSRBB" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "p-aminoazobenzene" RELATED [ChemIDplus:] xref: ChEMBL:7265110 "PubMed citation" xref: ChemIDplus:60-09-3 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:50471 ! primary arylamine relationship: has_functional_parent CHEBI:190358 ! azobenzene relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:23388 name: coproporphyrin is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:23389 name: cobalt-corrinoid heptacarboxylic acid is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:23390 name: cobalt-corrinoid hexaamide is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:23392 name: corrins is_a: CHEBI:33913 ! corrinoid [Term] id: CHEBI:23393 name: corroles is_a: CHEBI:33913 ! corrinoid [Term] id: CHEBI:23396 name: cortisol ester synonym: "cortisol esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17650 ! cortisol [Term] id: CHEBI:23398 name: corynomycolic acid is_a: CHEBI:25438 ! mycolic acid [Term] id: CHEBI:23399 name: coumarate is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:36091 ! cinnamates [Term] id: CHEBI:2340 name: docebenone alt_id: CHEBI:212701 synonym: "2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone" RELATED [IUPAC:] synonym: "AA861" RELATED [KEGG COMPOUND:] synonym: "C21H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "docebenona" RELATED INN [ChEBI:] synonym: "docebenone" RELATED INN [ChEBI:] synonym: "docebenonum" RELATED INN [ChEBI:] synonym: "InChI=1/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WDEABJKSGGRCQA-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:80809-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C01349 "KEGG COMPOUND" xref: KEGG DRUG:D03882 "KEGG DRUG" relationship: has_functional_parent CHEBI:16509 ! 1,4-benzoquinone relationship: has_role CHEBI:35856 ! lipoxygenase inhibitor [Term] id: CHEBI:23401 name: coumaric acid synonym: "3-(hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "hydroxycinnamic acid" RELATED [ChEBI:] xref: ChemIDplus:25429-38-3 "CAS Registry Number" is_a: CHEBI:24688 ! monohydroxycinnamic acid [Term] id: CHEBI:23403 name: coumarins is_a: CHEBI:26004 ! phenylpropanoid is_a: CHEBI:38445 ! chromenone relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:23409 name: cucurbitacins is_a: CHEBI:26893 ! tetracyclic triterpenoid [Term] id: CHEBI:2341 name: AACOCF3 alt_id: CHEBI:138208 def: "An organofluorine compound that has formula C21H31F3O." [] synonym: "(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "AACOCF3" EXACT [KEGG COMPOUND:] synonym: "Arachidonic acid trifluoromethyl ketone" RELATED [ChemIDplus:] synonym: "Arachidonyl trifluoromethyl ketone" RELATED [ChemIDplus:] synonym: "Arachidonyltrifluoromethane" RELATED [ChemIDplus:] synonym: "C21H31F3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=PLWROONZUDKYKG-DOFZRALJBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149301-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C01397 "KEGG COMPOUND" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:15843 ! arachidonic acid relationship: has_role CHEBI:50469 ! phospholipase A2 inhibitor [Term] id: CHEBI:23410 name: cumate synonym: "cumate" EXACT [ChEBI:] synonym: "cumates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:23412 name: cumic acid synonym: "cumic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:23414 name: copper(2+) sulfate def: "A metal sulfate compound having copper(2+) as the counterion." [] synonym: "[Cu++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "copper sulfate" RELATED [ChemIDplus:] synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "CuO4S" RELATED FORMULA [ChEBI:] synonym: "Cupric sulfate" RELATED [ChemIDplus:] synonym: "cupric sulfate anhydrous" RELATED [ChemIDplus:] synonym: "CuSO4" RELATED [IUPAC:] synonym: "InChI=1/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCu.O4S/qm;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARUVKPQLZAKDPS-NJTCMIMLCU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7758-98-7 "CAS Registry Number" xref: CiteXplore:10469300 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: Gmelin:8294 "Gmelin Registry Number" is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:29036 ! copper(2+) [Term] id: CHEBI:23417 name: cutins is_a: CHEBI:26178 ! polyester is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:23420 name: cyanates def: "Salts and esters of cyanic acid, HOC#N; compounds carrying the cyanate functional group -O-C#N." [] synonym: "cyanates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_functional_parent CHEBI:28024 ! cyanic acid [Term] id: CHEBI:23423 name: pseudohalogen oxoacid is_a: CHEBI:24833 ! oxoacid [Term] id: CHEBI:23424 name: cyanides def: "Salts and C-organyl derivatives of hydrogen cyanide, HC#N." [] synonym: "cyanides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_parent_hydride CHEBI:18407 ! hydrogen cyanide [Term] id: CHEBI:23436 name: cyanogenic glycoside def: "A glycoside in which the aglycone contains a cyanide group. A cyanogenic glycoside can release poisonous hydrogen cyanide if acted upon by some enzyme." [] synonym: "cyanogenic glycosides" RELATED [ChEBI:] is_a: CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:23437 name: cyanohydrin is_a: CHEBI:22455 ! alpha-hydroxynitrile [Term] id: CHEBI:23438 name: cyanopyridine synonym: "C6H4N2" RELATED FORMULA [ChEBI:] synonym: "cyanopyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:23443 name: cyclic amide synonym: "cyclic amide" EXACT [ChEBI:] synonym: "cyclic amides" RELATED [ChEBI:] is_a: CHEBI:32988 ! amide [Term] id: CHEBI:23445 name: cyclic hydroxamic acid def: "A cyclic amide having a hydroxy substituent on the amide nitrogen." [] synonym: "cyclic hydroxamic acids" RELATED [ChEBI:] is_a: CHEBI:24650 ! hydroxamic acid [Term] id: CHEBI:23446 name: cyclic monoterpene ketone is_a: CHEBI:25408 ! monoterpene ketone is_a: CHEBI:36130 ! cyclic terpene ketone [Term] id: CHEBI:23447 name: cyclic nucleotide synonym: "cyclic nucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:23448 name: cyclic oligosaccharide synonym: "cyclic oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:23449 name: cyclic peptide synonym: "cyclic peptides" RELATED [ChEBI:] synonym: "Cyclopeptid" RELATED [ChEBI:] synonym: "peptide cyclique" RELATED [IUPAC:] synonym: "peptido ciclico" RELATED [IUPAC:] synonym: "Zyklopeptid" RELATED [ChEBI:] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:23450 name: cyclitol phosphate synonym: "cyclitol phosphates" RELATED [ChEBI:] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:23451 name: cyclitol def: "A hydroxylated cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom." [] synonym: "cyclitols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33243 ! natural product [Term] id: CHEBI:23452 name: cycloalkane antibiotic is_a: CHEBI:23453 ! cycloalkane relationship: has_role CHEBI:22309 ! alicyclic antibiotics [Term] id: CHEBI:23453 name: cycloalkane def: "Saturated monocyclic hydrocarbons (with or without side chains)." [] synonym: "cyclane" RELATED [ChEBI:] synonym: "cycloalkane" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkanes" RELATED [ChEBI:] synonym: "cycloparaffin" RELATED [ChEBI:] synonym: "Zyklan" RELATED [ChEBI:] synonym: "Zykloalkan" RELATED [ChEBI:] synonym: "Zykloparaffin" RELATED [ChEBI:] is_a: CHEBI:33654 ! alicyclic compound is_a: CHEBI:33664 ! monocyclic hydrocarbon [Term] id: CHEBI:23454 name: cycloaudenol is_a: CHEBI:25872 ! pentacyclic triterpenoid is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol [Term] id: CHEBI:23456 name: cyclodextrin is_a: CHEBI:23448 ! cyclic oligosaccharide is_a: CHEBI:51026 ! macrocycle [Term] id: CHEBI:23457 name: cyclodiene organochlorine insecticide def: "A sub-category of organochlorine insecticides, the members of which are all derived from hexachlorocyclopentadiene. They possess a structure based on two 3-dimensional carbon ring units, one of which is heavily chlorinated." [] synonym: "cyclodiene organochlorine insecticide" EXACT [ChEBI:] is_a: CHEBI:25705 ! organochlorine insecticide [Term] id: CHEBI:23466 name: cyclohexadienecarboxylate synonym: "cyclohexadienecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:23468 name: cyclohexadienecarboxylic acid synonym: "cyclohexadienecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:23469 name: cyclohexadienediol is_a: CHEBI:23824 ! diol [Term] id: CHEBI:23470 name: cyclohexadienol is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:23478 name: cyclohexanedione synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "Cyclohexandion" RELATED [ChEBI:] synonym: "cyclohexanedione" EXACT [ChEBI:] synonym: "Zyklohexandion" RELATED [ChEBI:] is_a: CHEBI:23482 ! cyclohexanones [Term] id: CHEBI:23480 name: cyclohexanols is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:23482 name: cyclohexanones is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:23483 name: cyclohexenecarboxylic acid synonym: "cyclohexenecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:23487 name: cyclolignane is_a: CHEBI:25035 ! lignane [Term] id: CHEBI:23490 name: cycloneolignane is_a: CHEBI:25496 ! neolignane [Term] id: CHEBI:23492 name: cyclopentane def: "A member of the cyclopentanes that has formula C5H10." [] synonym: "C1CCCC1" RELATED SMILES [ChEBI:] synonym: "C5H10" RELATED FORMULA [ChEBI:] synonym: "ciclopentano" RELATED [ChEBI:] synonym: "Cyclopentan" RELATED [ChEBI:] synonym: "cyclopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGSFGYAAUTVSQA-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "pentamethylene" RELATED [NIST Chemistry WebBook:] synonym: "Zyklopentan" RELATED [ChEBI:] xref: Beilstein:1900195 "Beilstein Registry Number" xref: ChemIDplus:287-92-3 "CAS Registry Number" xref: Gmelin:1313 "Gmelin Registry Number" xref: NIST Chemistry WebBook:287-92-3 "CAS Registry Number" is_a: CHEBI:23453 ! cycloalkane is_a: CHEBI:23493 ! cyclopentanes [Term] id: CHEBI:23493 name: cyclopentanes def: "Cyclopentane and its derivatives formed by substitution." [] is_a: CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:23495 name: cyclopentanols is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:23497 name: cyclopentenyl fatty acid def: "A monoenoic fatty acid containing a cyclopentene ring at any point in the carbon chain." [] synonym: "cyclopentenyl fatty acids" RELATED [ChEBI:] xref: CiteXplore:990306 "PubMed citation" is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:35744 ! carbocyclic fatty acid [Term] id: CHEBI:23500 name: cyclopropanecarboxylic acid def: "A cyclopropane that has formula C4H6O2." [] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "carboxycyclopropane" RELATED [ChemIDplus:] synonym: "cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropylcarboxylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=YMGUBTXCNDTFJI-JSWHHWTPCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CC1" RELATED SMILES [ChEBI:] xref: Beilstein:969839 "Beilstein Registry Number" xref: ChemIDplus:1759-53-1 "CAS Registry Number" xref: Gmelin:2246 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1759-53-1 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51454 ! cyclopropanes relationship: is_conjugate_acid_of CHEBI:36128 ! cyclopropanecarboxylate [Term] id: CHEBI:23501 name: cyclopropenyl fatty acid def: "Any fatty acid containing a three-membered carbocyclic unit which includes a double bond. Such acids inhibit dehydration reactions (particularly the stearate->oleate step) of biological desaturases, important for the generation of essential fatty acids. Found in many plant lipids, such as cottonseed oil, they have been shown to cause death in rats, to decrease fertility in hens and to change fatty acid composition in humans." [] synonym: "CPE-FA" RELATED [ChEBI:] synonym: "CPE-FAs" RELATED [ChEBI:] synonym: "CPFA" RELATED [ChEBI:] synonym: "CPFAs" RELATED [ChEBI:] synonym: "cyclopropene fatty acid" RELATED [ChEBI:] synonym: "cyclopropene fatty acids" RELATED [ChEBI:] synonym: "cyclopropenoid fatty acids" RELATED [ChEBI:] synonym: "cyclopropenyl fatty acids" RELATED [ChEBI:] xref: CiteXplore:11997456 "PubMed citation" xref: CiteXplore:4302036 "PubMed citation" xref: CiteXplore:5953351 "PubMed citation" is_a: CHEBI:35744 ! carbocyclic fatty acid is_a: CHEBI:51455 ! cyclopropenes [Term] id: CHEBI:23502 name: cyclosadol is_a: CHEBI:25872 ! pentacyclic triterpenoid is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol [Term] id: CHEBI:23503 name: cycloserines is_a: CHEBI:26649 ! serine derivative relationship: has_role CHEBI:22476 ! amino acid derivative antibiotics [Term] id: CHEBI:23505 name: cystathionines is_a: CHEBI:24610 ! homocysteines [Term] id: CHEBI:23509 name: cysteine derivative def: "A modified cysteine having either D- or L-configuration." [] synonym: "cysteine derivative" EXACT [ChEBI:] is_a: CHEBI:25359 ! modified amino acid relationship: has_functional_parent CHEBI:15356 ! cysteine [Term] id: CHEBI:23511 name: cysteinyl group synonym: "2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] synonym: "cysteinyl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:15356 ! cysteine [Term] id: CHEBI:23512 name: cysteinyl-amino acid is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:23514 name: cystyl group synonym: "3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] synonym: "cystyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23855 ! divalent carboacyl group relationship: is_substituent_group_from CHEBI:17376 ! cystine [Term] id: CHEBI:23518 name: cytidine 3'-phosphate synonym: "cytidine 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:23523 ! cytidine phosphate [Term] id: CHEBI:23521 name: cytidine 5'-phosphate synonym: "cytidine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:23523 ! cytidine phosphate [Term] id: CHEBI:23523 name: cytidine phosphate synonym: "cytidine phosphates" RELATED [ChEBI:] is_a: CHEBI:23524 ! cytidines is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:235235 name: (6R,7R)-8-oxo-3-(pyridinium-1-ylmethyl)-7-[(thien-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate(Cephaloridine) is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:23524 name: cytidines is_a: CHEBI:39446 ! pyrimidine ribonucleosides relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:23525 name: cytidyl group def: "Group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of cytidine." [] synonym: "C9H12N3O5" RELATED FORMULA [ChEBI:] synonym: "cytidyl" RELATED [ChEBI:] synonym: "cytidyl group" EXACT [ChEBI:] synonym: "cytidyl groups" RELATED [ChEBI:] is_a: CHEBI:33494 ! nucleosidyl group [Term] id: CHEBI:23526 name: 5'-cytidylyl group synonym: "5'-cytidylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N3O7P" RELATED FORMULA [ChEBI:] synonym: "cytidylyl group" RELATED [ChEBI:] is_a: CHEBI:25613 ! nucleotidyl group [Term] id: CHEBI:23527 name: cytochalasin B is_a: CHEBI:23528 ! cytochalasin [Term] id: CHEBI:23528 name: cytochalasin synonym: "cytochalasins" RELATED [ChEBI:] is_a: CHEBI:24897 ! isoindoles [Term] id: CHEBI:23529 name: cytochrome-b6f complex inhibitor is_a: CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:23530 name: cytokinins is_a: CHEBI:26158 ! phytohormone [Term] id: CHEBI:23557 name: dTDP-sugar synonym: "dTDP-sugar" EXACT [ChEBI:] synonym: "dTDP-sugars" RELATED [ChEBI:] is_a: CHEBI:22080 ! TDP-sugar relationship: has_functional_parent CHEBI:18075 ! dTDP [Term] id: CHEBI:23574 name: decanoyl group synonym: "C10H19O" RELATED FORMULA [ChEBI:] synonym: "caprinyl" RELATED [ChEBI:] synonym: "CH3-[CH2]8-CO-" RELATED [IUPAC:] synonym: "Dec" RELATED [CBN:] synonym: "decanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:30813 ! decanoic acid [Term] id: CHEBI:23577 name: decaprenol is_a: CHEBI:26199 ! polyprenol [Term] id: CHEBI:23580 name: decyl group synonym: "C10H21" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]9-" RELATED [IUPAC:] synonym: "Dec" RELATED [CBN:] synonym: "decan-1-yl" RELATED [ChEBI:] synonym: "decyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:41808 ! decane [Term] id: CHEBI:23582 name: defoliant is_a: CHEBI:24527 ! herbicide [Term] id: CHEBI:23591 name: dehydroamino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:23596 name: dehydrotyrosine is_a: CHEBI:23591 ! dehydroamino acid is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:235960 name: (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one alt_id: CHEBI:45971 is_a: CHEBI:48900 ! thiazoloisoindole [Term] id: CHEBI:2360 name: abacavir def: "A 2,6-diaminopurine that has formula C14H18N6O." [] synonym: "Abacavir" EXACT [KEGG COMPOUND:] synonym: "C14H18N6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1/f/h17H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MCGSCOLBFJQGHM-DTCQOCIODR" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1" RELATED SMILES [ChEBI:] synonym: "{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7493116 "Beilstein Registry Number" xref: ChemIDplus:136470-78-5 "CAS Registry Number" xref: KEGG COMPOUND:136470-78-5 "CAS Registry Number" xref: KEGG COMPOUND:C07624 "KEGG COMPOUND" is_a: CHEBI:38001 ! 2,6-diaminopurine [Term] id: CHEBI:23608 name: 3,4,4-trimethylhepta-2,5-dienyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,4,4-trimethylhepta-2,5-dien-1-yl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H48N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)(C)C=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Delta(2,5)-3,4,4-trimethylpimeloyl-CoA" RELATED [ChEBI:] synonym: "delta2,5-3,4,4-trimethylpimelyl-CoA" RELATED [UM-BBD:] synonym: "InChI=1/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,23-,24-,25+,29-/m1/s1/f/h33-34,40,46-47,49,51H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DEQKKPDRDCEPQL-UACJGMJGDX" RELATED InChIKey [ChEBI:] xref: ChEBI:c0412 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:2361 name: abacavir sulfate def: "An azaheterocycle sulfate salt that has formula 2C14H18N6O.H2O4S." [] synonym: "2C14H18N6O.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Abacavir sulfate" EXACT [KEGG COMPOUND:] synonym: "bis({(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1/f/h2*17H,15H2;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=WMHSRBZIJNQHKT-VYQQRTINDM" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:188062-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C08083 "KEGG COMPOUND" is_a: CHEBI:38017 ! azaheterocycle sulfate salt relationship: has_functional_parent CHEBI:2360 ! abacavir [Term] id: CHEBI:23612 name: deoxyadenosine phosphate synonym: "deoxyadenosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:23614 name: deoxycholate def: "A sodium deoxycholate that has formula C24H39O4." [] synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,12alpha-dihydroxy-5beta-cholanate" RELATED [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "Desoxycholat" RELATED [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/fC24H39O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXGVEGMKQFWNSR-CKOBJXNVDU" RELATED InChIKey [ChEBI:] xref: Beilstein:3629953 "Beilstein Registry Number" xref: Gmelin:1774558 "Gmelin Registry Number" is_a: CHEBI:36235 ! bile acid anion is_a: CHEBI:9177 ! sodium deoxycholate relationship: is_conjugate_base_of CHEBI:28834 ! deoxycholic acid [Term] id: CHEBI:23618 name: deoxycortisol relationship: has_functional_parent CHEBI:17650 ! cortisol [Term] id: CHEBI:23621 name: deoxycytidine phosphate synonym: "deoxycytidine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:23622 name: deoxygalactose synonym: "deoxygalactose" EXACT [ChEBI:] synonym: "deoxygalactoses" RELATED [ChEBI:] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:23623 name: deoxyglucose synonym: "deoxyglucose" EXACT [ChEBI:] synonym: "deoxyglucoses" RELATED [ChEBI:] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:23625 name: deoxyguanosine phosphate synonym: "deoxyguanosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:23627 name: deoxyaldohexose phosphate synonym: "deoxyaldohexose phosphate" EXACT [ChEBI:] synonym: "deoxyaldohexose phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 ! aldohexose phosphate is_a: CHEBI:23639 ! deoxy sugar [Term] id: CHEBI:23628 name: deoxyhexose synonym: "deoxyhexose" EXACT [ChEBI:] synonym: "deoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23639 ! deoxy sugar [Term] id: CHEBI:23630 name: deoxyinosine phosphate synonym: "deoxyinosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:23634 name: deoxyaldopentose phosphate synonym: "deoxyaldopentose phosphates" RELATED [ChEBI:] synonym: "deoxypentose phosphate" RELATED [ChEBI:] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:23635 name: deoxypentose synonym: "deoxypentose" EXACT [ChEBI:] synonym: "deoxypentoses" RELATED [ChEBI:] is_a: CHEBI:23639 ! deoxy sugar [Term] id: CHEBI:23636 name: deoxyribonucleoside synonym: "deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:23638 name: deoxyribulose phosphate synonym: "deoxyribulose phosphate" EXACT [ChEBI:] synonym: "deoxyribulose phosphates" RELATED [ChEBI:] is_a: CHEBI:26573 ! ribulose phosphate is_a: CHEBI:35161 ! deoxyketopentose phosphate [Term] id: CHEBI:23639 name: deoxy sugar synonym: "deoxy sugar" EXACT [ChEBI:] synonym: "deoxy sugars" RELATED [ChEBI:] synonym: "deoxysugars" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:2364 name: abrusoside A alt_id: CHEBI:584106 def: "A steroid lactone that has formula C36H54O10." [] synonym: "(22S,24Z)-3beta-(beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Abrusoside A" EXACT [KEGG COMPOUND:] synonym: "C36H54O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1/f/h42H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJHYXUPCGHKJOO-HPLYTDMWDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:124962-06-7 "CAS Registry Number" xref: KEGG COMPOUND:C08920 "KEGG COMPOUND" is_a: CHEBI:26766 ! steroid lactone [Term] id: CHEBI:236401 name: (9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one alt_id: CHEBI:41136 is_a: CHEBI:48900 ! thiazoloisoindole [Term] id: CHEBI:23641 name: deoxyuridine phosphate synonym: "deoxyuridine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:23643 name: depsipeptide def: "A natural or synthetic compound having a sequence of amino and hydroxy carboxylic acid residues (usually alpha-amino and alpha-hydroxy acids), commonly but not necessarily regularly alternating." [] synonym: "Depsipeptid" RELATED [ChEBI:] synonym: "depsipeptides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:2365 name: (+)-abscisic acid alt_id: CHEBI:158341 def: "The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold." [] synonym: "(+)-Abscisic acid" EXACT [KEGG COMPOUND:] synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "(S)-(+)-abscisic acid" RELATED [ChemIDplus:] synonym: "2-cis,4-trans-abscisic acid" RELATED [ChemIDplus:] synonym: "ABA" RELATED [ChemIDplus:] synonym: "Abscisic acid" RELATED [KEGG COMPOUND:] synonym: "abscisin II" RELATED [ChemIDplus:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-MPLKMVHTDC" RELATED InChIKey [ChEBI:] xref: Beilstein:2130328 "Beilstein Registry Number" xref: Beilstein:4190247 "Beilstein Registry Number" xref: ChEMBL:10915053 "PubMed citation" xref: ChEMBL:16169217 "PubMed citation" xref: ChEMBL:17582774 "PubMed citation" xref: ChemIDplus:21293-29-8 "CAS Registry Number" xref: CiteXplore:17741533 "PubMed citation" xref: CiteXplore:19898420 "PubMed citation" xref: CiteXplore:19956245 "PubMed citation" xref: KEGG COMPOUND:21293-29-8 "CAS Registry Number" xref: KEGG COMPOUND:C06082 "KEGG COMPOUND" is_a: CHEBI:22152 ! abscisic acid relationship: has_role CHEBI:26158 ! phytohormone relationship: is_conjugate_acid_of CHEBI:37569 ! (+)-abscisate relationship: is_enantiomer_of CHEBI:28937 ! (-)-abscisic acid [Term] id: CHEBI:23652 name: dextrins is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:2366 name: absinthin def: "A triterpene that has formula C30H40O6." [] synonym: "(+)-absinthin" RELATED [ChEBI:] synonym: "(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "Absinthin" EXACT [KEGG COMPOUND:] synonym: "Absynthin" RELATED [ChemIDplus:] synonym: "C30H40O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZHWYURJZAPXAN-ILOFNVQHBU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1362-42-1 "CAS Registry Number" xref: KEGG COMPOUND:1362-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C09286 "KEGG COMPOUND" is_a: CHEBI:35191 ! triterpene [Term] id: CHEBI:23665 name: dialkylarylamine is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:23666 name: diamine synonym: "diamines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:2367 name: abyssinone I alt_id: CHEBI:546262 def: "A monohydroxyflavanone that has formula C20H18O4." [] synonym: "(2S)-7-hydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abyssinone I" EXACT [KEGG COMPOUND:] synonym: "C20H18O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MITHUEHYZARDCT-SFHVURJKBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:77263-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C09318 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12140050 "LIPID MAPS instance" is_a: CHEBI:38748 ! monohydroxyflavanone relationship: has_parent_hydride CHEBI:35601 ! 2H-chromene [Term] id: CHEBI:23671 name: 2,6-diaminopimelate(2-) def: "A dicarboxylate that has formula C7H12N2O4." [] synonym: "2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "diaminoheptanedioate" RELATED [ChEBI:] synonym: "diaminopimelate" RELATED [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/fC7H12N2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-ZIPJLHJQCH" RELATED InChIKey [ChEBI:] synonym: "NC(CCCC(N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate relationship: has_functional_parent CHEBI:36165 ! pimelate(2-) relationship: is_conjugate_base_of CHEBI:23673 ! 2,6-diaminopimelic acid [Term] id: CHEBI:23673 name: 2,6-diaminopimelic acid def: "A seven-carbon dicarboxylic acid with amino aubstituents at C-2 and C-6." [] synonym: "2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O4" RELATED FORMULA [ChemIDplus:] synonym: "Diaminopimelic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-QIQUEDJNCM" RELATED InChIKey [ChEBI:] synonym: "NC(CCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1787719 "Beilstein Registry Number" xref: ChemIDplus:583-93-7 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:30531 ! pimelic acid relationship: is_conjugate_acid_of CHEBI:23671 ! 2,6-diaminopimelate(2-) [Term] id: CHEBI:23677 name: diazole def: "Either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring." [] synonym: "diazoles" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:2368 name: abyssinone V alt_id: CHEBI:525195 def: "A trihydroxyflavanone that has formula C25H28O5." [] synonym: "(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abyssinone V" EXACT [KEGG COMPOUND:] synonym: "Abyssinone-V" RELATED [ChemIDplus:] synonym: "C25H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQHKFMYWTKORCE-QFIPXVFZBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77263-11-7 "CAS Registry Number" xref: KEGG COMPOUND:77263-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C09319 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12140275 "LIPID MAPS instance" is_a: CHEBI:33853 ! phenols is_a: CHEBI:38739 ! trihydroxyflavanone relationship: has_part CHEBI:26248 ! prenyl group [Term] id: CHEBI:23681 name: dibenzothiophene alt_id: CHEBI:470192 def: "A member of the dibenzothiophenes that has formula C12H8S." [] synonym: "9-thiafluorene" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-2,2'-diyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-thiafluorene" RELATED [NIST Chemistry WebBook:] synonym: "C12H8S" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)sc1ccccc21" RELATED SMILES [ChEBI:] synonym: "dibenzo[b,d]thiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "dibenzothiophene" EXACT [ChemIDplus:] synonym: "diphenylene sulfide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYYZUPMFVPLQIF-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:121101 "Beilstein Registry Number" xref: ChEBI:c0118 "UM-BBD compID" xref: ChemIDplus:132-65-0 "CAS Registry Number" xref: Gmelin:83631 "Gmelin Registry Number" xref: NIST Chemistry WebBook:132-65-0 "CAS Registry Number" is_a: CHEBI:23684 ! dibenzothiophenes is_a: CHEBI:36416 ! mancude organic heterotricyclic parent [Term] id: CHEBI:23682 name: dibenzothiophene 5,5-dioxide is_a: CHEBI:22063 ! S-oxide is_a: CHEBI:23684 ! dibenzothiophenes [Term] id: CHEBI:23683 name: dibenzothiophene 5-oxide is_a: CHEBI:22063 ! S-oxide is_a: CHEBI:23684 ! dibenzothiophenes [Term] id: CHEBI:23684 name: dibenzothiophenes is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:23685 name: dibromobisphenol is_a: CHEBI:22931 ! bromobisphenol [Term] id: CHEBI:23686 name: dibutylstannane def: "An organotin compound that has formula C8H20Sn." [] synonym: "[H][Sn]([H])(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "[Sn(Bu)2H2]" RELATED [ChEBI:] synonym: "C8H20Sn" RELATED FORMULA [ChEBI:] synonym: "DBT" RELATED [UM-BBD:] synonym: "di-n-butyltin" RELATED [ChemIDplus:] synonym: "dibutylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "dibutyltin" RELATED [UM-BBD:] synonym: "InChI=1/2C4H9.Sn.2H/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WCRDXYSYPCEIAK-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "SnBu2H2" RELATED [IUPAC:] xref: Beilstein:4123669 "Beilstein Registry Number" xref: ChemIDplus:1002-53-5 "CAS Registry Number" xref: Gmelin:122928 "Gmelin Registry Number" xref: UM-BBD:c0581 "UM-BBD compID" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:2369 name: abyssinone VI alt_id: CHEBI:546283 def: "A phenol that has formula C25H28O4." [] synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abyssinone VI" EXACT [KEGG COMPOUND:] synonym: "C25H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1cc(\\C=C\\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=PEKZTKWPHQWTIM-KPKJPENVBV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:77263-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C08573 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12120038 "LIPID MAPS instance" is_a: CHEBI:33853 ! phenols relationship: has_part CHEBI:26248 ! prenyl group [Term] id: CHEBI:23690 name: dicarboxylic acid amide synonym: "dicarboxylic acid amides" RELATED [ChEBI:] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:23696 name: dichloroaniline synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:] synonym: "Dichloranilin" RELATED [ChEBI:] synonym: "dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloroanilines" RELATED [ChemIDplus:] xref: ChemIDplus:27134-27-6 "CAS Registry Number" is_a: CHEBI:23130 ! chloroaniline [Term] id: CHEBI:23697 name: dichlorobenzene synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:] synonym: "Dichlorbenzol" RELATED [ChEBI:] synonym: "dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:23698 name: dichlorobenzoyl-CoA is_a: CHEBI:23136 ! chlorobenzoyl-CoA [Term] id: CHEBI:23699 name: dichlorocatechol is_a: CHEBI:23138 ! chlorocatechol [Term] id: CHEBI:23700 name: dichlorohydroquinone is_a: CHEBI:23147 ! chlorohydroquinones [Term] id: CHEBI:23702 name: dichlorophenol is_a: CHEBI:23150 ! chlorophenol [Term] id: CHEBI:23703 name: dideoxyhexose synonym: "dideoxyhexose" EXACT [ChEBI:] synonym: "dideoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:23704 name: diepoxybutane def: "An epoxide that has formula C4H6O2." [] synonym: "1,1'-bi[ethylene oxide]" RELATED [NIST Chemistry WebBook:] synonym: "1,2:3,4-butadiene diepoxide" RELATED [ChemIDplus:] synonym: "1,2:3,4-dianhydrothreitol" RELATED [NIST Chemistry WebBook:] synonym: "1,2:3,4-diepoxybutane" RELATED [ChemIDplus:] synonym: "1,3-butadiene diepoxide" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "bioxirane" RELATED [NIST Chemistry WebBook:] synonym: "Butadiendioxyd" RELATED [ChemIDplus:] synonym: "butadiene diepoxide" RELATED [NIST Chemistry WebBook:] synonym: "butadiene dioxide" RELATED [NIST Chemistry WebBook:] synonym: "butane diepoxide" RELATED [NIST Chemistry WebBook:] synonym: "C1OC1C2CO2" RELATED SMILES [ChEBI:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "DEB" RELATED [NIST Chemistry WebBook:] synonym: "dioxybutadiene" RELATED [ChemIDplus:] synonym: "InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIVKAOQEXOYFY-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:79831 "Beilstein Registry Number" xref: ChemIDplus:1464-53-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1464-53-5 "CAS Registry Number" is_a: CHEBI:32955 ! epoxide relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:23705 name: 1,2:7,8-diepoxyoctane def: "An epoxide that has formula C8H14O2." [] synonym: "1,2,7,8-Diepoxyoctane" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-7,8-epoxyoctane" RELATED [ChemIDplus:] synonym: "1,7-Octadiene diepoxide" RELATED [ChemIDplus:] synonym: "2,2'-(1,4-Butanediyl)bisoxirane" RELATED [ChemIDplus:] synonym: "2,2'-butane-1,4-diyldioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C(CCC1CO1)CC1CO1" RELATED SMILES [ChEBI:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LFKLPJRVSHJZPL-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:104873 "Beilstein Registry Number" xref: ChemIDplus:2426-07-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2426-07-5 "CAS Registry Number" is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:17590 ! octane relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:237097 name: N-\{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamide alt_id: CHEBI:40318 is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:37942 ! thienopyridine is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:23711 name: diethyl 2-methyl-3-hydroxysuccinate is_a: CHEBI:36181 ! succinate ester relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:23715 name: difluoroacetate synonym: "[O-]C(=O)C(F)F" RELATED SMILES [ChEBI:] synonym: "C2HF2O2" RELATED FORMULA [ChEBI:] synonym: "difluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "F2CHCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1/fC2HF2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBWZKZYHONABLN-LGFGRQIDCO" RELATED InChIKey [ChEBI:] xref: Beilstein:3536875 "Beilstein Registry Number" xref: Gmelin:324480 "Gmelin Registry Number" xref: NIST Chemistry WebBook:83193-04-8 "CAS Registry Number" xref: UM-BBD:c0800 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:23716 ! difluoroacetic acid [Term] id: CHEBI:23716 name: difluoroacetic acid alt_id: CHEBI:589701 synonym: "C2H2F2O2" RELATED FORMULA [ChEBI:] synonym: "DFA" RELATED [ChEBI:] synonym: "Difluoressigsaeure" RELATED [ChEBI:] synonym: "difluoroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBWZKZYHONABLN-JSWHHWTPCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(F)F" RELATED SMILES [ChEBI:] xref: ChemIDplus:1098588 "Beilstein Registry Number" xref: ChemIDplus:381-73-7 "CAS Registry Number" xref: Gmelin:101073 "Gmelin Registry Number" xref: NIST Chemistry WebBook:381-73-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:23715 ! difluoroacetate [Term] id: CHEBI:2372 name: acalyphin def: "A tetrahydropyridine that has formula C14H20N2O9." [] synonym: "3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile," RELATED [ChemIDplus:] synonym: "3-(beta-D-glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Acalyphin" EXACT [KEGG COMPOUND:] synonym: "C14H20N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)N(C)C(O)C1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13?,14?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZRKNNXRNBTODR-LDHCLACEBD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:81861-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C08324 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:26921 ! tetrahydropyridine [Term] id: CHEBI:2373 name: acamelin def: "A quinone that has formula C10H8O4." [] synonym: "6-methoxy-2-methyl-1-benzofuran-4,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Acamelin" EXACT [KEGG COMPOUND:] synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)c2cc(C)oc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNQLVCZXYPFUHF-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:74161-27-6 "CAS Registry Number" xref: KEGG COMPOUND:C10290 "KEGG COMPOUND" is_a: CHEBI:36141 ! quinone is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:23730 name: 5-oxo-2-furylacetic acid is_a: CHEBI:35871 ! oxo monocarboxylic acid is_a: CHEBI:50523 ! butenolide [Term] id: CHEBI:23733 name: dihydrocarvone def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanone" RELATED [ChEBI:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "8-p-Menthen-2-one" RELATED [UM-BBD:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCC(CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AZOCECCLWFDTAP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "p-Menth-8(9)-en-2-one" RELATED [UM-BBD:] synonym: "p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1238596 "Beilstein Registry Number" xref: ChemIDplus:7764-50-3 "CAS Registry Number" is_a: CHEBI:25186 ! p-menthane monoterpenoid [Term] id: CHEBI:23736 name: 4,5-dihydrocortisone synonym: "[H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H30O5" RELATED FORMULA [ChEBI:] synonym: "dihydrocortisone" RELATED [ChEBI:] synonym: "InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLWEYIBFOLMEM-AGIMVQGUBT" RELATED InChIKey [ChEBI:] xref: Beilstein:4206949 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16962 ! cortisone [Term] id: CHEBI:23738 name: dihydrophenanthrenediol synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "dihydrophenanthrenediols" RELATED [ChEBI:] is_a: CHEBI:25961 ! phenanthrenes [Term] id: CHEBI:2374 name: acanthicifoline def: "A cyclic pseudoketone that has formula C10H12N2O2." [] synonym: "5-methoxy-1-methyl-1,4-dihydro-2,7-naphthyridin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acanthicifoline" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cncc2C(C)NC(=O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSJALGZAHYXCKU-XWKXFZRBCR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:76193-60-7 "CAS Registry Number" xref: KEGG COMPOUND:C09907 "KEGG COMPOUND" is_a: CHEBI:36588 ! cyclic pseudoketone relationship: has_parent_hydride CHEBI:36629 ! 2,7-naphthyridine [Term] id: CHEBI:23741 name: dihydrodipicolinic acid relationship: has_functional_parent CHEBI:46837 ! dipicolinic acid [Term] id: CHEBI:23743 name: dihydrofolate def: "A group of heterocyclic compounds based on the 7,8-dihydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "dihydrofolates" RELATED [ChEBI:] is_a: CHEBI:37445 ! folate [Term] id: CHEBI:23745 name: 3,4-dihydroisocoumarin is_a: CHEBI:38762 ! isochromanes relationship: has_functional_parent CHEBI:38759 ! isocoumarin [Term] id: CHEBI:23747 name: dihydrojasmonic acid is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_role CHEBI:24937 ! jasmonates [Term] id: CHEBI:2375 name: (-)-syringaresinol O,O'-bis(beta-D-glucoside) alt_id: CHEBI:546547 def: "A beta-D-glucoside that has formula C34H46O18." [] synonym: "(-)-Syringaresinol di-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan" RELATED [JCBN:] synonym: "(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "Acanthoside D" RELATED [KEGG COMPOUND:] synonym: "C34H46O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDULTAFAQRACT-NYYYOYJKBI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:66791-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C10543 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:49212 ! (-)-syringaresinol [Term] id: CHEBI:23750 name: S-substituted dihydrolipoamide relationship: has_functional_parent CHEBI:17694 ! dihydrolipoamide [Term] id: CHEBI:23757 name: dihydrophaseic acid synonym: "(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=XIVFQYWMMJWUCD-PKBHBQAADR" RELATED InChIKey [ChEBI:] xref: Beilstein:6770423 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28205 ! phaseic acid [Term] id: CHEBI:23758 name: dihydrophaseic acid 4-O-beta-D-glucoside def: "A beta-D-glucoside that has formula C21H32O10." [] synonym: "(2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O10" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UHHVHDDICOEBTQ-MXVJMRAFDX" RELATED InChIKey [ChEBI:] xref: Beilstein:6896853 "Beilstein Registry Number" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:28205 ! phaseic acid [Term] id: CHEBI:23759 name: dihydrophenanthrene is_a: CHEBI:25961 ! phenanthrenes [Term] id: CHEBI:2376 name: acarbose alt_id: CHEBI:520634 def: "A tetrasaccharide that has formula C25H43NO18." [] synonym: "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "acarbosa" RELATED INN [ChemIDplus:] synonym: "Acarbose" EXACT [KEGG COMPOUND:] synonym: "acarbose" RELATED INN [ChEBI:] synonym: "acarbosum" RELATED INN [ChemIDplus:] synonym: "C25H43NO18" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Glucobay" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUFXOAAUWZOOIT-JMPDRRIHBD" RELATED InChIKey [ChEBI:] synonym: "Precose" RELATED [ChemIDplus:] synonym: "Precose" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:56180-94-0 "CAS Registry Number" xref: DrugBank:DB00284 "DrugBank" xref: KEGG COMPOUND:56180-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C06802 "KEGG COMPOUND" xref: KEGG DRUG:D00216 "KEGG DRUG" xref: Patent:DE2347782 "Patent" xref: Patent:US4062950 "Patent" is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:50627 ! alpha-amylase inhibitor relationship: has_role CHEBI:50628 ! alpha-glucoside hydrolase inhibitor [Term] id: CHEBI:23763 name: pyrroline synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "dihydropyrrole" RELATED [ChemIDplus:] synonym: "pyrroline" EXACT [ChemIDplus:] synonym: "pyrrolines" RELATED [ChEBI:] xref: ChemIDplus:28350-87-0 "CAS Registry Number" is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:23765 name: quinolone synonym: "quinolones" RELATED [ChEBI:] is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:23774 name: dihydrouridine is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:23775 name: dihydroxy-5beta-cholanic acid synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "dihydroxy-5beta-cholanic acids" RELATED [ChEBI:] is_a: CHEBI:24663 ! hydroxy-5beta-cholanic acid [Term] id: CHEBI:23776 name: dihydroxyacetophenone is_a: CHEBI:24668 ! hydroxyacetophenone [Term] id: CHEBI:23778 name: dihydroxybenzoic acid synonym: "dihydroxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:24676 ! hydroxybenzoic acids [Term] id: CHEBI:23781 name: dihydroxyindole is_a: CHEBI:24702 ! hydroxyindole [Term] id: CHEBI:23783 name: naphthalenediols is_a: CHEBI:24727 ! hydroxynaphthalene [Term] id: CHEBI:2379 name: acebutolol alt_id: CHEBI:127347 def: "An ethanolamine that has formula C18H28N2O4." [] synonym: "(+-)-acebutolol" RELATED [ChemIDplus:] synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide" RELATED [ChemIDplus:] synonym: "5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone" RELATED [ChemIDplus:] synonym: "Acebutolol" EXACT [KEGG COMPOUND:] synonym: "acebutolol" RELATED INN [ChemIDplus:] synonym: "acebutololum" RELATED INN [ChEBI:] synonym: "C18H28N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOEMGAFJFRBGGG-UYBDAZJACU" RELATED InChIKey [ChEBI:] synonym: "N-(3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide" RELATED [NIST Chemistry WebBook:] synonym: "N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide" RELATED [NIST Chemistry WebBook:] synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2162244 "Beilstein Registry Number" xref: ChemIDplus:37517-30-9 "CAS Registry Number" xref: Gmelin:2179873 "Gmelin Registry Number" xref: KEGG COMPOUND:37517-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C06803 "KEGG COMPOUND" xref: KEGG DRUG:D02338 "KEGG DRUG" xref: NIST Chemistry WebBook:37517-30-9 "CAS Registry Number" xref: Patent:US3857952 "Patent" xref: Patent:ZA6808345 "Patent" is_a: CHEBI:23981 ! ethanolamines relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist [Term] id: CHEBI:23791 name: dihydroxyproline is_a: CHEBI:24741 ! hydroxyproline [Term] id: CHEBI:23792 name: dihydroxypteridine synonym: "dihydroxypteridines" RELATED [ChEBI:] is_a: CHEBI:26373 ! pteridines [Term] id: CHEBI:23793 name: dihydroxypyridine synonym: "dihydroxypyridines" RELATED [ChEBI:] is_a: CHEBI:24745 ! hydroxypyridine [Term] id: CHEBI:23796 name: diiodotyrosine is_a: CHEBI:24865 ! iodotyrosine [Term] id: CHEBI:23798 name: dimethoxyflavone synonym: "dimethoxyflavones" RELATED [ChEBI:] is_a: CHEBI:25241 ! methoxyflavone [Term] id: CHEBI:2380 name: acebutolol hydrochloride def: "A hydrochloride that has formula C18H28N2O4.HCl." [] synonym: "(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride" RELATED [ChemIDplus:] synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride" RELATED [ChemIDplus:] synonym: "Acebutolol hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C18H28N2O4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[H].CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "dl-1-(2-acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H/f/h20H;" RELATED InChI [ChEBI:] synonym: "InChIKey=KTUFKADDDORSSI-MJILQVFOCT" RELATED InChIKey [ChEBI:] synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Neptal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Prent" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sectral" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:6080568 "Beilstein Registry Number" xref: ChemIDplus:34381-68-5 "CAS Registry Number" xref: Gmelin:2181029 "Gmelin Registry Number" xref: KEGG COMPOUND:34381-68-5 "CAS Registry Number" xref: KEGG COMPOUND:C07677 "KEGG COMPOUND" xref: KEGG DRUG:D00597 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:2379 ! acebutolol [Term] id: CHEBI:23806 name: dimethylaniline is_a: CHEBI:25275 ! methylaniline [Term] id: CHEBI:23808 name: dimethylarsinous acid def: "A methylarsinous acid that has formula C2H7AsO." [] synonym: "[As(CH3)2(OH)]" RELATED [ChEBI:] synonym: "C2H7AsO" RELATED FORMULA [ChEBI:] synonym: "C[As](C)O" RELATED SMILES [ChEBI:] synonym: "dimethylarsinous acid" EXACT [ChEBI:] synonym: "dimethylarsinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H7AsO/c1-3(2)4/h4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VDEGQTCMQUFPFH-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Me2AsOH" RELATED [ChEBI:] xref: Beilstein:1730818 "Beilstein Registry Number" xref: ChEBI:c0773 "UM-BBD compID" is_a: CHEBI:25276 ! methylarsinous acid [Term] id: CHEBI:23809 name: dimethylbenzimidazole synonym: "dimethylbenzimidazoles" RELATED [ChEBI:] is_a: CHEBI:22715 ! benzimidazoles [Term] id: CHEBI:23812 name: dimethylmaleic acid synonym: "(2Z)-2,3-dimethylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-Dimethylmaleic acid" RELATED [ChemIDplus:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(C(O)=O)=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Dimethylmaleic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGBYBGVMDAPUIH-ZGJRVJDXDT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:488-21-1 "CAS Registry Number" xref: KEGG COMPOUND:488-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C00922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18300 ! maleic acid relationship: is_conjugate_acid_of CHEBI:17081 ! dimethylmaleate(2-) [Term] id: CHEBI:23814 name: dimethylphosphinic acid def: "A phosphinic acid that has formula C2H7O2P." [] synonym: "[H]OP(C)(C)=O" RELATED SMILES [ChEBI:] synonym: "C2H7O2P" RELATED FORMULA [ChEBI:] synonym: "dimethylphosphinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOJNABIZVJCYFL-TULZNQERCS" RELATED InChIKey [ChEBI:] xref: Beilstein:1736964 "Beilstein Registry Number" xref: ChEBI:c0691 "UM-BBD compID" xref: ChemIDplus:3283-12-3 "CAS Registry Number" xref: Gmelin:277809 "Gmelin Registry Number" is_a: CHEBI:26044 ! phosphinic acids [Term] id: CHEBI:23816 name: dimethylsilanediol def: "An organosilanediol that has formula C2H8O2Si." [] synonym: "(CH3)2Si(OH)2" RELATED [IUPAC:] synonym: "C2H8O2Si" RELATED FORMULA [ChEBI:] synonym: "C[Si](C)(O)O" RELATED SMILES [ChEBI:] synonym: "dimethylsilanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XCLIHDJZGPCUBT-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Si(OH)2Me2" RELATED [ChEBI:] xref: Beilstein:1731569 "Beilstein Registry Number" xref: ChemIDplus:1066-42-8 "CAS Registry Number" xref: Gmelin:404726 "Gmelin Registry Number" xref: UM-BBD:c0356 "UM-BBD compID" is_a: CHEBI:26673 ! organosilanediol [Term] id: CHEBI:23818 name: dimethylxanthine synonym: "dimethylxanthines" RELATED [ChEBI:] is_a: CHEBI:25348 ! methylxanthine [Term] id: CHEBI:2382 name: acerosin def: "A trimethoxyflavone that has formula C18H16O8." [] synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acerosin" EXACT [KEGG COMPOUND:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTMNGQCCCWTUQH-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1406179 "Beilstein Registry Number" xref: ChemIDplus:15835-74-2 "CAS Registry Number" xref: KEGG COMPOUND:15835-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C09982 "KEGG COMPOUND" is_a: CHEBI:27116 ! trihydroxyflavone is_a: CHEBI:27124 ! trimethoxyflavone [Term] id: CHEBI:23820 name: dineolignan is_a: CHEBI:25496 ! neolignane [Term] id: CHEBI:23821 name: dinitroglycerol is_a: CHEBI:25560 ! nitroglycerol [Term] id: CHEBI:23822 name: dinitrotoluene is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:23824 name: diol def: "A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols." [] synonym: "diols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:23825 name: dibenzodioxine def: "Oxanthrene (formerly dibenzo[b,e][1,4]dioxine) and its derivatives." [] synonym: "dibenzodioxines" RELATED [ChEBI:] synonym: "dibenzodioxins" RELATED [ChEBI:] synonym: "dioxins" RELATED [ChEBI:] synonym: "oxanthrenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:23836 name: diphenate(2-) synonym: "[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2/fC14H8O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GWZCCUDJHOGOSO-GYPIVPGYCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:19283 ! diphenate(1-) [Term] id: CHEBI:23837 name: diphenic acid alt_id: CHEBI:232730 def: "A dicarboxylic acid that has formula C14H10O4." [] synonym: "2,2'-bibenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-biphenyldicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dicarboxybiphenyl" RELATED [ChemIDplus:] synonym: "2,2'-diphenic acid" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-2,2'-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-2,2'-dicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O4" RELATED FORMULA [ChEBI:] synonym: "diphenic acid" EXACT [ChemIDplus:] synonym: "InChI=1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWZCCUDJHOGOSO-KJQBJTEXCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccccc1-c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2053625 "Beilstein Registry Number" xref: ChemIDplus:482-05-3 "CAS Registry Number" xref: Gmelin:536420 "Gmelin Registry Number" xref: NIST Chemistry WebBook:482-05-3 "CAS Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_parent_hydride CHEBI:17097 ! biphenyl relationship: is_conjugate_acid_of CHEBI:19283 ! diphenate(1-) [Term] id: CHEBI:23838 name: diphenylstannane def: "An organotin compound that has formula C12H12Sn." [] synonym: "[H][Sn]([H])(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "[SnH2Ph2]" RELATED [ChEBI:] synonym: "C12H12Sn" RELATED FORMULA [ChEBI:] synonym: "diphenylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenyltin" RELATED [UM-BBD:] synonym: "InChI=1/2C6H5.Sn.2H/c2*1-2-4-6-5-3-1;;;/h2*1-5H;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKCZXVODRKOWIY-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "SnH2Ph2" RELATED [IUPAC:] xref: Beilstein:4933262 "Beilstein Registry Number" xref: ChEBI:c0697 "UM-BBD compID" xref: ChemIDplus:1011-95-6 "CAS Registry Number" xref: Gmelin:241391 "Gmelin Registry Number" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:23842 name: dipyrrolylmethanemethyl-L-cysteine is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_functional_parent CHEBI:29950 ! L-cysteine residue [Term] id: CHEBI:23843 name: disaccharide phosphate synonym: "disaccharide phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:23847 name: diterpene alkaloid synonym: "diterpene alkaloids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:26871 ! terpene alkaloid [Term] id: CHEBI:238477 name: 4-(\{5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile alt_id: CHEBI:47060 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:23849 name: diterpenoid def: "Any terpenoid having a C20 skeleton, derived from geranylgeranyl phosphate." [] synonym: "C20 isoprenoids" RELATED [LIPID MAPS:] synonym: "diterpenoides" RELATED [ChEBI:] synonym: "diterpenoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMPR0104 "LIPID MAPS class" is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:23853 name: dithiol synonym: "dithiols" RELATED [ChEBI:] is_a: CHEBI:29256 ! thiol [Term] id: CHEBI:23855 name: divalent carboacyl group def: "A divalent carboacyl group is a group formed by loss of OH from two carboxy groups of a polycarboxylic acid." [] synonym: "divalent acyl group" RELATED [ChEBI:] synonym: "divalent carboacyl groups" RELATED [ChEBI:] synonym: "divalent carboxylic acyl groups" RELATED [ChEBI:] is_a: CHEBI:37838 ! carboacyl group [Term] id: CHEBI:23858 name: behenate def: "A straight-chain saturated fatty acid anion that has formula C22H43O2." [] synonym: "behenate" EXACT [CBN:] synonym: "C22H43O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]20-COO(-)" RELATED [IUPAC:] synonym: "docosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Docosanoate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1/fC22H43O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKMSUNONTOPOIO-BLDVWYRZCH" RELATED InChIKey [ChEBI:] xref: Gmelin:351197 "Gmelin Registry Number" xref: KEGG COMPOUND:C08281 "KEGG COMPOUND" is_a: CHEBI:58950 ! very long-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion relationship: is_conjugate_base_of CHEBI:28941 ! behenic acid [Term] id: CHEBI:23866 name: dodecanol is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:23867 name: dodecenoic acid synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "dodecenoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1289-45-8 "CAS Registry Number" is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:23868 name: dodecenoyl group is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:23869 name: dodecenoyl-CoA is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:238698 name: bevantolol def: "3-Aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension." [] synonym: "(+-)-bevantolol" RELATED [ChEBI:] synonym: "1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChemIDplus:] synonym: "1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChemIDplus:] synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEMBL:] synonym: "1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "bevantolol" RELATED INN [ChemIDplus:] synonym: "bevantololum" RELATED INN [ChemIDplus:] synonym: "C20H27NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLAFSUPPDYFEO-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2769444 "Beilstein Registry Number" xref: ChemIDplus:59170-23-9 "CAS Registry Number" xref: DrugBank:DB01295 "DrugBank" xref: Patent:BE790165 "Patent" xref: Patent:US3857891 "Patent" xref: Patent:US4994618 "Patent" is_a: CHEBI:35533 ! propanolamine relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:23870 name: dodecyl group synonym: "C12H25" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]11-" RELATED [IUPAC:] synonym: "Dod" RELATED [CBN:] synonym: "dodecan-1-yl" RELATED [ChEBI:] synonym: "dodecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "lauryl" RELATED [ChEBI:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:28817 ! dodecane [Term] id: CHEBI:23871 name: dodecyl palmitate is_a: CHEBI:25835 ! palmitate ester [Term] id: CHEBI:238719 name: (2R,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol alt_id: CHEBI:41938 is_a: CHEBI:48617 ! 5-(hydroxymethyl)piperidine-2,3,4-triol [Term] id: CHEBI:23872 name: dodecyl sulfate def: "An organosulfate oxoanion that has formula C12H25O4S." [] synonym: "C12H25O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "dodecyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1/fC12H25O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOTZDAYCYVMXPC-WYTKUMBICB" RELATED InChIKey [ChEBI:] xref: Beilstein:1820003 "Beilstein Registry Number" xref: ChEBI:c0563 "UM-BBD compID" xref: Gmelin:336103 "Gmelin Registry Number" is_a: CHEBI:58958 ! organosulfate oxoanion relationship: has_role CHEBI:35703 ! xenobiotic relationship: is_conjugate_base_of CHEBI:45599 ! dodecyl hydrogen sulfate [Term] id: CHEBI:23875 name: dolichol phosphate is_a: CHEBI:16030 ! acyldolichol is_a: CHEBI:37841 ! isoprenoid phosphate [Term] id: CHEBI:23883 name: dolichyl group is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16091 ! dolichol [Term] id: CHEBI:238846 name: (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol alt_id: CHEBI:41997 is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:23888 name: drug def: "Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances." [] synonym: "drugs" RELATED [ChEBI:] synonym: "medicine" RELATED [ChEBI:] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:23890 name: ecdysone 25-O-D-glucopyranoside def: "A D-glucoside that has formula C33H54O11." [] synonym: "(22R)-2beta,3beta,14,22-tetrahydroxy-6-oxo-5beta-cholest-7-en-25-yl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C33H54O11" RELATED FORMULA [ChEBI:] synonym: "Ecdysone 25-O-glucopyranoside" RELATED [ChemIDplus:] synonym: "InChI=1/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27-,28+,29?,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJBCWBWOULRKGL-OKFUDBSCBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112172-82-4 "CAS Registry Number" is_a: CHEBI:35436 ! D-glucoside relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:23891 name: ecdysone antagonists is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:23893 name: ecdysone phosphate synonym: "ecdysone phosphates" RELATED [ChEBI:] is_a: CHEBI:23895 ! ecdysteroid ester is_a: CHEBI:36944 ! steroid phosphate [Term] id: CHEBI:23894 name: ecdysone 22-phosphate is_a: CHEBI:23893 ! ecdysone phosphate [Term] id: CHEBI:23895 name: ecdysteroid ester synonym: "ecdysteroid esters" RELATED [ChEBI:] is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:23896 name: ecdysteroid hormone is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:23897 name: ecdysteroid synonym: "ecdysteroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:23899 name: icosanoid def: "Unsaturated C20 fatty acids and skeletally related compounds." [] synonym: "eicosanoids" RELATED [LIPID MAPS:] synonym: "icosanoids" EXACT IUPAC_NAME [IUPAC:] synonym: "icosanoids" RELATED [ChEBI:] xref: LIPID MAPS:LMFA03 "LIPID MAPS class" is_a: CHEBI:27208 ! unsaturated fatty acid [Term] id: CHEBI:23902 name: icosenoic acid synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "eicosenoic acids" RELATED [ChEBI:] synonym: "icosenoic acids" RELATED [ChEBI:] is_a: CHEBI:23899 ! icosanoid is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid [Term] id: CHEBI:23904 name: elaidoyl group synonym: "(9E)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-octadec-9-enoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "elaidoyl" RELATED [ChEBI:] is_a: CHEBI:50500 ! octadec-9-enoyl group relationship: is_substituent_group_from CHEBI:27997 ! elaidic acid [Term] id: CHEBI:23905 name: monoatomic anion synonym: "monoatomic anions" RELATED [ChEBI:] is_a: CHEBI:22563 ! anion is_a: CHEBI:24867 ! monoatomic ion [Term] id: CHEBI:23906 name: monoatomic cation synonym: "monoatomic cations" RELATED [ChEBI:] is_a: CHEBI:24867 ! monoatomic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:23908 name: eleostearoyl group synonym: "C18H29O" RELATED FORMULA [ChEBI:] synonym: "eleostearoyl" RELATED [ChEBI:] synonym: "octadeca-9,11,13-trienoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:23909 name: ellagitannin def: "A form of tannin produced from ellagic acid. Ellagitannins are glucosides which are readily hydrolysed by water to regenerate ellagic acid when the plants are eaten." [] synonym: "ellagitannins" RELATED [ChEBI:] is_a: CHEBI:26848 ! tannin [Term] id: CHEBI:239133 name: salicylanilide def: "An amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide." [] synonym: "2-hydroxy-N-phenylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-N-phenylbenzamide" RELATED [NIST Chemistry WebBook:] synonym: "2-N-Phenylcarboxamidophenol" RELATED [ChemIDplus:] synonym: "C13H11NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WKEDVNSFRWHDNR-YHMJCDSICF" RELATED InChIKey [ChEBI:] synonym: "N-Phenylsalicylamide" RELATED [ChemIDplus:] synonym: "o-Hydroxybenzanilide" RELATED [ChemIDplus:] synonym: "Oc1ccccc1C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "SALICYLANILIDE" EXACT [ChEMBL:] synonym: "Salicylic Acid anilide" RELATED [NIST Chemistry WebBook:] synonym: "Salinide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1108135 "Beilstein Registry Number" xref: ChemIDplus:87-17-2 "CAS Registry Number" xref: NIST Chemistry WebBook:87-17-2 "CAS Registry Number" is_a: CHEBI:13248 ! anilide is_a: CHEBI:53443 ! salicylamides [Term] id: CHEBI:23916 name: enoyl group def: "Acyl groups derived from alkenoic acids." [] synonym: "enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "enoyl group" EXACT [ChEBI:] synonym: "enoyl groups" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:23924 name: enzyme inhibitor def: "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction." [] synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC:] synonym: "enzyme inhibitors" RELATED [ChEBI:] synonym: "inhibidor enzimatico" RELATED [ChEBI:] synonym: "inhibidores enzimaticos" RELATED [ChEBI:] synonym: "inhibiteur enzymatique" RELATED [ChEBI:] synonym: "inhibiteurs enzymatiques" RELATED [ChEBI:] is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23925 name: (+)-5-epi-aristolochene def: "A sesquiterpene that has formula C15H24." [] synonym: "(4R,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "4betaH-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "epi-aristolochene" RELATED [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YONHOSLUBQJXPR-UMVBOHGHBY" RELATED InChIKey [ChEBI:] xref: Beilstein:3588800 "Beilstein Registry Number" xref: Beilstein:6500129 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:23926 name: epi-dihydrophaseic acid synonym: "(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13-,14-,15+/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=XIVFQYWMMJWUCD-SRFHTBTRDS" RELATED InChIKey [ChEBI:] xref: Beilstein:6770422 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28205 ! phaseic acid [Term] id: CHEBI:23927 name: epi-inositol def: "An inositol that has formula C6H12O6." [] synonym: "(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3,4,5/6-cyclohexanehexol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "epi-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-NIPYSYMMBD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24848 ! inositol [Term] id: CHEBI:23929 name: episterol def: "A 9xi-episterol that has formula C28H46O." [] synonym: "(3beta,5alpha)-ergosta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:] synonym: "5alpha-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "ergosta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCAEOLDEYPGGE-JVAZTMFWBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2421473 "Beilstein Registry Number" xref: ChemIDplus:474-68-0 "CAS Registry Number" xref: LIPID MAPS:LMST01030115 "LIPID MAPS instance" is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:50403 ! ergostanoid is_a: CHEBI:50586 ! 9xi-episterol relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:23931 name: epoxy monocarboxylic acid def: "Monocarboxylic acids containing at least one epoxy group." [] synonym: "epoxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:23935 name: epsilon-N-(indol-3-ylacetyl)-L-lysine is_a: CHEBI:24822 ! indole-lysine conjugate [Term] id: CHEBI:2394 name: acetochlor def: "A monocarboxylic acid amide that has formula C14H20ClNO2." [] synonym: "2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide" RELATED [ChemIDplus:] synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide" RELATED [ChemIDplus:] synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide" RELATED [ChemIDplus:] synonym: "2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetochlor" EXACT [KEGG COMPOUND:] synonym: "Acetochlore" RELATED [ChemIDplus:] synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCN(C(=O)CCl)c1c(C)cccc1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTNQPKFIQCLBDU-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2859702 "Beilstein Registry Number" xref: KEGG COMPOUND:34256-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C10925 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:28884 ! N-phenylacetamide relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:23943 name: ergot alkaloid synonym: "ergot alkaloids" RELATED [ChEBI:] is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:23948 name: erythro-3-methylmalic acid synonym: "C5H8O5" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5731961 "Beilstein Registry Number" is_a: CHEBI:25312 ! 3-methylmalic acid [Term] id: CHEBI:23953 name: erythromycins is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_functional_parent CHEBI:23955 ! erythronolide [Term] id: CHEBI:23955 name: erythronolide is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:23956 name: erythrose phosphate synonym: "erythrose phosphate" EXACT [ChEBI:] synonym: "erythrose phosphates" RELATED [ChEBI:] is_a: CHEBI:35138 ! aldotetrose phosphate [Term] id: CHEBI:23957 name: erythroses is_a: CHEBI:33915 ! aldotetrose [Term] id: CHEBI:23958 name: erythrulose def: "A ketotetrose that has formula C4H8O4." [] synonym: "1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O4" RELATED FORMULA [ChEBI:] synonym: "erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQPHVQVXLPRNCX-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "OCC(O)C(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721315 "Beilstein Registry Number" xref: Beilstein:1749221 "Beilstein Registry Number" is_a: CHEBI:24981 ! ketotetrose [Term] id: CHEBI:23965 name: estradiol alt_id: CHEBI:424130 def: "A steroid hormone that has formula C18H24O2." [] synonym: "[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C18H24O2" RELATED FORMULA [ChEBI:] synonym: "estra-1,3,5(10)-triene-3,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXZDWNPVJITMN-WKUFJEKOBY" RELATED InChIKey [ChEBI:] synonym: "oestradiol" RELATED [ChEBI:] is_a: CHEBI:26764 ! steroid hormone is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:36838 ! 17-hydroxy steroid relationship: has_parent_hydride CHEBI:23966 ! estrane [Term] id: CHEBI:23966 name: estrane def: "A steroid fundamental parent that has formula C18H30." [] synonym: "[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRXPVLPQNMUNNX-MHJRRCNVBS" RELATED InChIKey [ChEBI:] synonym: "Oestran" RELATED [ChEBI:] synonym: "oestrane" RELATED [JCBN:] xref: Beilstein:3125721 "Beilstein Registry Number" xref: LIPID MAPS:LMST02010000 "LIPID MAPS instance" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:23976 name: ethanediol is_a: CHEBI:23824 ! diol [Term] id: CHEBI:23981 name: ethanolamines synonym: "ethanolamine" RELATED [ChEBI:] is_a: CHEBI:22478 ! amino alcohol [Term] id: CHEBI:23982 name: ethanols is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:23983 name: ethoxybenzoate synonym: "ethoxybenzoate" EXACT [ChemIDplus:] synonym: "ethoxybenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:23984 name: ethoxybenzoic acid synonym: "ethoxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:23994 name: ethyl methanesulfonate is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:23995 name: N-ethyl-N-nitrosourea alt_id: CHEBI:377890 def: "A urea compound having ethyl and nitroso substituents in the 1-position." [] synonym: "1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "1-ethyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Ethyl-1-nitrosourea" RELATED [ChemIDplus:] synonym: "Aethylnitroso-harnstoff" RELATED [ChemIDplus:] synonym: "C3H7N3O2" RELATED FORMULA [ChEBI:] synonym: "CCN(N=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "ENU" RELATED [ChemIDplus:] synonym: "Ethyl nitrosourea" RELATED [ChemIDplus:] synonym: "InChI=1/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)/f/h4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUSGACRLAFQQRL-LGEMBHMGCE" RELATED InChIKey [ChEBI:] synonym: "N-Ethyl-N-nitroso carbamide" RELATED [ChemIDplus:] synonym: "N-Ethyl-N-nitroso-urea" RELATED [ChemIDplus:] synonym: "N-Ethylnitrosourea" RELATED [ChemIDplus:] synonym: "NEU" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1761174 "Beilstein Registry Number" xref: ChemIDplus:759-73-9 "CAS Registry Number" xref: NIST Chemistry WebBook:759-73-9 "CAS Registry Number" is_a: CHEBI:35800 ! nitroso compound is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:16199 ! urea relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:23996 name: ethyl sulfide is_a: CHEBI:22327 ! alkyl sulfide [Term] id: CHEBI:23997 name: ethyl 3-hydroxyhexanoate is_a: CHEBI:35748 ! fatty acid ester [Term] id: CHEBI:24002 name: ethylene releasers is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:24008 name: etiohemin I is_a: CHEBI:30413 ! heme [Term] id: CHEBI:24009 name: eumelanin is_a: CHEBI:25179 ! melanin [Term] id: CHEBI:2401 name: acetophenazine alt_id: CHEBI:247927 def: "A N-(2-hydroxyethyl)piperazine that has formula C23H29N3O2S." [] synonym: "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetophenazine" EXACT [KEGG COMPOUND:] synonym: "C23H29N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WNTYBHLDCKXEOT-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:57631 "Beilstein Registry Number" xref: ChemIDplus:2751-68-0 "CAS Registry Number" xref: KEGG COMPOUND:2751-68-0 "CAS Registry Number" xref: KEGG COMPOUND:C06807 "KEGG COMPOUND" is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46851 ! N-(2-hydroxyethyl)piperazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug [Term] id: CHEBI:240107 name: bromfenac def: "Amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction." [] synonym: "2-amino-3-(4-bromobenzoyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid" RELATED [ChEMBL:] synonym: "[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bromfenac" RELATED INN [ChemIDplus:] synonym: "bromfenaco" RELATED INN [ChemIDplus:] synonym: "bromfenacum" RELATED INN [ChemIDplus:] synonym: "C15H12BrNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBPLOVFIXSTCRZ-GPQMBLKYCY" RELATED InChIKey [ChEBI:] synonym: "Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:8335547 "Beilstein Registry Number" xref: ChemIDplus:91714-94-2 "CAS Registry Number" xref: DrugBank:DB00963 "DrugBank" xref: KEGG DRUG:D07541 "KEGG DRUG" xref: Patent:EP221753 "Patent" xref: Patent:US4683242 "Patent" is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:33856 ! aromatic amino acid is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:48975 ! substituted aniline relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: is_conjugate_acid_of CHEBI:59175 ! bromfenac(1-) [Term] id: CHEBI:24012 name: farnesal def: "A farnesane sesquiterpenoid that has formula C15H24O." [] synonym: "3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "farnesal" EXACT [ChemIDplus:] synonym: "InChI=1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHRUHBBTQZKMEX-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:1723427 "Beilstein Registry Number" xref: ChemIDplus:19317-11-4 "CAS Registry Number" xref: Gmelin:1784234 "Gmelin Registry Number" is_a: CHEBI:36757 ! farnesane sesquiterpenoid is_a: CHEBI:51688 ! enal [Term] id: CHEBI:24017 name: farnesyl group synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25" RELATED FORMULA [ChEBI:] synonym: "farnesyl" RELATED [ChEBI:] is_a: CHEBI:26201 ! polyprenyl group [Term] id: CHEBI:24018 name: farnesyl phosphate synonym: "farnesyl phosphates" RELATED [ChEBI:] is_a: CHEBI:16460 ! polyprenol phosphate [Term] id: CHEBI:2402 name: acetophenazine dimaleate def: "A phenothiazine that has formula C23H29N3O2S.2C4H4O4." [] synonym: "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleate" RELATED [ChemIDplus:] synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleate" RELATED [ChemIDplus:] synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)" RELATED [ChemIDplus:] synonym: "2-acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CC(=O)c1ccc2[S-]c3ccccc3N(CCCN4CCN(CCO)CC4)c2c1" RELATED SMILES [ChEBI:] synonym: "acetophenazine dimaleate" EXACT [ChemIDplus:] synonym: "acetophenazine maleate" RELATED [ChemIDplus:] synonym: "C23H29N3O2S.2C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C31H37N3O10S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H30N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27,29H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/q-1;;/b;2*2-1-/fC23H30N3O2S.2C4H2O4.4H/qm;2*-2;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVOXCTMPFOTTKO-KVEBUKMWDA" RELATED InChIKey [ChEBI:] synonym: "Tindal maleate" RELATED [ChemIDplus:] xref: ChemIDplus:5714-00-1 "CAS Registry Number" xref: KEGG COMPOUND:5714-00-1 "CAS Registry Number" xref: KEGG DRUG:D00788 "KEGG DRUG" is_a: CHEBI:38093 ! phenothiazines relationship: has_part CHEBI:2401 ! acetophenazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug [Term] id: CHEBI:24020 name: fat-soluble vitamin synonym: "fat-soluble vitamins" RELATED [ChEBI:] synonym: "fettloesliche Vitamine" RELATED [ChEBI:] is_a: CHEBI:33229 ! vitamin [Term] id: CHEBI:24026 name: fatty alcohol synonym: "alcool gras" RELATED [ChEBI:] synonym: "fatty alcohol" EXACT [ChEBI:] synonym: "fatty alcohols" RELATED [ChEBI:] synonym: "fatty alcohols" RELATED [LIPID MAPS:] synonym: "Fettalkohol" RELATED [ChEBI:] synonym: "Fettalkohole" RELATED [ChEBI:] xref: LIPID MAPS:LMFA05 "LIPID MAPS class" is_a: CHEBI:18059 ! lipid is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:24027 name: fatty-acyl group def: "A fatty-acyl group is a group formed by loss of OH from the carboxy group of a fatty acid." [] synonym: "fatty-acyl group" EXACT [ChEBI:] synonym: "fatty-acyl groups" RELATED [ChEBI:] xref: CiteXplore:15351645 "PubMed citation" is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:24028 name: iron(3+) chelator is_a: CHEBI:38157 ! iron chelator [Term] id: CHEBI:24031 name: ferulic acids is_a: CHEBI:24688 ! monohydroxycinnamic acid [Term] id: CHEBI:24034 name: feruloyl-polysaccharides is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:24036 name: flavanol is_a: CHEBI:38672 ! flavanoid [Term] id: CHEBI:2404 name: acetosyringone alt_id: CHEBI:475106 def: "An acetophenone that has formula C10H12O4." [] synonym: "1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Hydroxy-3',5'-dimethoxyacetophenone" RELATED [ChemIDplus:] synonym: "4-hydroxy-3,5-dimethoxyacetophenone" RELATED [ChEBI:] synonym: "Acetosyringone" EXACT [KEGG COMPOUND:] synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OJOBTAOGJIWAGB-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:1966119 "Beilstein Registry Number" xref: ChemIDplus:2478-38-8 "CAS Registry Number" xref: KEGG COMPOUND:2478-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C10664 "KEGG COMPOUND" is_a: CHEBI:22187 ! acetophenones relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:49110 ! peripheral nervous system drug relationship: has_role CHEBI:49167 ! anti-asthmatic drug [Term] id: CHEBI:24040 name: flavin adenine dinucleotide is_a: CHEBI:30527 ! flavin is_a: CHEBI:36981 ! flavin nucleotide is_a: CHEBI:47885 ! dinucleotide relationship: has_role CHEBI:23357 ! cofactor [Term] id: CHEBI:24041 name: flavin mononucleotide is_a: CHEBI:30527 ! flavin is_a: CHEBI:36981 ! flavin nucleotide is_a: CHEBI:37010 ! ribonucleoside 5'-monophosphate relationship: has_role CHEBI:23357 ! cofactor [Term] id: CHEBI:24043 name: flavones synonym: "a flavone" RELATED [UniProt:] is_a: CHEBI:23238 ! chromone is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:24057 name: fluoren-9-ones is_a: CHEBI:24059 ! fluorenes [Term] id: CHEBI:24059 name: fluorenes relationship: has_parent_hydride CHEBI:28266 ! fluorene relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:24060 name: fluoride salt synonym: "fluoride salts" RELATED [ChEBI:] synonym: "fluorides" RELATED [ChEBI:] is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:17051 ! fluoride [Term] id: CHEBI:24061 name: fluorine atom def: "A halogen that has formula F." [] synonym: "9F" RELATED [IUPAC:] synonym: "[F]" RELATED SMILES [ChEBI:] synonym: "F" RELATED [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "fluor" RELATED [ChEBI:] synonym: "Fluor" RELATED [ChemIDplus:] synonym: "fluorine" RELATED [ChEBI:] synonym: "fluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorum" RELATED [ChEBI:] synonym: "InChI=1/F" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKRFDGAMUMZLT-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7782-41-4 "CAS Registry Number" xref: WebElements:F "WebElements" is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:24062 name: fluorine molecular entity synonym: "fluorine compounds" RELATED [ChEBI:] synonym: "fluorine molecular entities" RELATED [ChEBI:] synonym: "fluorine molecular entity" EXACT [ChEBI:] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:24061 ! fluorine atom [Term] id: CHEBI:24067 name: fluoroalkane synonym: "fluoroalkane" EXACT [ChEBI:] synonym: "fluoroalkanes" RELATED [ChEBI:] is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:24068 name: fluoroamino acid is_a: CHEBI:24470 ! haloamino acid is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:24069 name: fluoroaniline is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:24070 name: fluorobenzoate synonym: "fluorobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates relationship: has_functional_parent CHEBI:5115 ! monofluorobenzene [Term] id: CHEBI:24071 name: fluorobenzoic acid synonym: "C7H5FO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:24072 name: fluorobenzoyl-CoA is_a: CHEBI:22736 ! benzoyl-CoAs is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:24079 name: formamides def: "Amides with the general formula R(1)R(2)NCHO (R(1) and R(2) can be H)." [] is_a: CHEBI:32988 ! amide [Term] id: CHEBI:24084 name: formimidoyl group synonym: "CH2N" RELATED FORMULA [ChEBI:] synonym: "formimidoyl" RELATED [IUPAC:] synonym: "formimidoyl group" EXACT [ChEBI:] synonym: "HC(=NH)-" RELATED [IUPAC:] synonym: "iminomethyl group" RELATED [ChEBI:] synonym: "methanimidoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:48431 ! formimidic acid [Term] id: CHEBI:24085 name: formimidoyltetrahydrofolic acid synonym: "C20H24N8O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:26907 ! tetrahydrofolate [Term] id: CHEBI:24088 name: formycin synonym: "formycins" RELATED [ChEBI:] is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:38669 ! pyrazolopyrimidine relationship: has_role CHEBI:25605 ! nucleoside antibiotic [Term] id: CHEBI:24090 name: formyl phosphate(2-) def: "An acyl phosphate that has formula CHO5P." [] synonym: "[H]C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "CHO5P" RELATED FORMULA [ChEBI:] synonym: "formyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2/fCHO5P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVISEJUYYBUVNV-QYSRKTNUCF" RELATED InChIKey [ChEBI:] xref: Beilstein:3539822 "Beilstein Registry Number" is_a: CHEBI:16826 ! acyl phosphate relationship: is_conjugate_base_of CHEBI:14280 ! formyl phosphate(1-) [Term] id: CHEBI:24094 name: formylindanone synonym: "C10H8O2" RELATED FORMULA [ChEBI:] synonym: "oxoindanecarbaldehyde" RELATED [IUPAC:] is_a: CHEBI:24789 ! indanones [Term] id: CHEBI:24096 name: dihydroxy(methyl)silanecarbaldehyde def: "An organosilanediol that has formula C2H6O3Si." [] synonym: "[H]C(=O)[Si](C)(O)O" RELATED SMILES [ChEBI:] synonym: "C2H6O3Si" RELATED FORMULA [ChEBI:] synonym: "dihydroxy(methyl)silanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "formylmethylsilanediol" RELATED [UM-BBD:] synonym: "InChI=1/C2H6O3Si/c1-6(4,5)2-3/h2,4-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHPRNWPVSICIS-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0573 "UM-BBD compID" is_a: CHEBI:26673 ! organosilanediol [Term] id: CHEBI:24098 name: trihydroxysilanecarbaldehyde def: "An organosilanetriol that has formula CH4O4Si." [] synonym: "[H]C(=O)[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "CH4O4Si" RELATED FORMULA [ChEBI:] synonym: "formylsilanetriol" RELATED [UM-BBD:] synonym: "InChI=1/CH4O4Si/c2-1-6(3,4)5/h1,3-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPYKMADCACQCMY-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "trihydroxysilanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] xref: UM-BBD:c0576 "UM-BBD compID" is_a: CHEBI:26674 ! organosilanetriol [Term] id: CHEBI:24099 name: formyltetrahydrofolic acid synonym: "C20H23N7O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:26907 ! tetrahydrofolate [Term] id: CHEBI:24103 name: fructosamine synonym: "fructosamine" EXACT [ChEBI:] synonym: "fructosamines" RELATED [ChEBI:] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24108 name: fructosylglycine def: "A fructosamine that has formula C8H15NO7." [] synonym: "1-[(carboxymethyl)amino]-1-deoxy-D-fructose" RELATED [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H15NO7" RELATED FORMULA [ChemIDplus:] synonym: "Fructose glycine" RELATED [ChemIDplus:] synonym: "Fructoseglycine" RELATED [ChemIDplus:] synonym: "Fructosyl-glycine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGUYJMQMTNJNFS-BHQPIJJVDM" RELATED InChIKey [ChEBI:] synonym: "N-(1-deoxy-D-fructos-1-yl)glycine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2417529 "Beilstein Registry Number" xref: ChemIDplus:4429-05-4 "CAS Registry Number" is_a: CHEBI:24103 ! fructosamine is_a: CHEBI:35258 ! glyco-amino acid [Term] id: CHEBI:24109 name: fructosyllysine def: "A fructosamine that has formula C12H24N2O7." [] synonym: "1-{[(5S)-5-amino-5-carboxypentyl]amino}-1-deoxy-D-fructose" RELATED [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H24N2O7" RELATED FORMULA [ChemIDplus:] synonym: "epsilon-Fructoselysine" RELATED [ChemIDplus:] synonym: "Fructose lysine" RELATED [ChemIDplus:] synonym: "Fructosyl-lysine" RELATED [ChemIDplus:] synonym: "InChI=1/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=BFSYFTQDGRDJNV-CGEPTIAYDI" RELATED InChIKey [ChEBI:] synonym: "N(6)-(1-deoxy-D-fructos-1-yl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2420179 "Beilstein Registry Number" xref: ChemIDplus:21291-40-7 "CAS Registry Number" is_a: CHEBI:24103 ! fructosamine is_a: CHEBI:35258 ! glyco-amino acid [Term] id: CHEBI:2411 name: 1-O-acetyl-alpha-maltose def: "A 1-O-acetylmaltose that has formula C14H24O12." [] synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "Acetyl-maltose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBQSGZSHVKFNMZ-SASNSOKNBX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02130 "KEGG COMPOUND" is_a: CHEBI:13714 ! 1-O-acetylmaltose relationship: has_functional_parent CHEBI:18167 ! alpha-maltose [Term] id: CHEBI:24111 name: fructoside synonym: "fructoside" EXACT [ChEBI:] synonym: "fructosides" RELATED [ChEBI:] is_a: CHEBI:35313 ! hexoside [Term] id: CHEBI:24112 name: fructuronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "fructuronate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33901 ! fructuronates relationship: is_conjugate_base_of CHEBI:24113 ! fructuronic acid [Term] id: CHEBI:24113 name: fructuronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "fructuronic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33883 ! fructuronic acids relationship: is_conjugate_acid_of CHEBI:24112 ! fructuronate [Term] id: CHEBI:24114 name: fucogalactoxyloglucan is_a: CHEBI:27344 ! xyloglucans [Term] id: CHEBI:24115 name: fuconate synonym: "6-deoxygalactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33769 ! fuconates relationship: is_conjugate_base_of CHEBI:24116 ! fuconic acid [Term] id: CHEBI:24116 name: fuconic acid synonym: "6-deoxygalactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33756 ! fuconic acids relationship: is_conjugate_acid_of CHEBI:24115 ! fuconate [Term] id: CHEBI:24117 name: fuconolactone synonym: "fuconolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:24119 name: fucoside synonym: "fucoside" EXACT [ChEBI:] synonym: "fucosides" RELATED [ChEBI:] is_a: CHEBI:35315 ! deoxy hexoside [Term] id: CHEBI:2412 name: acetylagmatine def: "A monocarboxylic acid amide that has formula C7H16N4O." [] synonym: "[4-(acetylamino)butyl]guanidine" RELATED [ChEBI:] synonym: "Acetylagmatine" EXACT [KEGG COMPOUND:] synonym: "C7H16N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)/f/h8,10-11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JMACEDIUUMWDIC-MYOKTFMPCB" RELATED InChIKey [ChEBI:] synonym: "N-(4-carbamimidamidobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-guanidinobutyl)acetamide" RELATED [ChEBI:] synonym: "N-(4-{[amino(imino)methyl]amino}butyl)acetamide" RELATED [ChEBI:] xref: KEGG COMPOUND:C02131 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:17431 ! agmatine [Term] id: CHEBI:24121 name: fucosyl oligoglycosylceramide is_a: CHEBI:36520 ! oligoglycosylceramide is_a: CHEBI:36638 ! fucosyl glycosphingolipid [Term] id: CHEBI:24125 name: fumaroyl group synonym: "(2E)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-but-2-enedioyl" RELATED [IUPAC:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] synonym: "fumaroyl" RELATED [IUPAC:] is_a: CHEBI:37954 ! butenedioyl group relationship: is_substituent_group_from CHEBI:18012 ! fumaric acid [Term] id: CHEBI:24126 name: (E)-3-carboxyprop-2-enoyl group synonym: "(2E)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:37953 ! 3-carboxyprop-2-enoyl group relationship: is_substituent_group_from CHEBI:18012 ! fumaric acid [Term] id: CHEBI:24127 name: fungicide def: "A substance used to destroy fungal pests." [] synonym: "fungicides" RELATED [ChEBI:] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:24128 name: furanocoumarin synonym: "furanocoumarins" RELATED [ChEBI:] is_a: CHEBI:23403 ! coumarins is_a: CHEBI:39432 ! furochromene [Term] id: CHEBI:24129 name: furans def: "Compounds containing at least one furan ring." [] synonym: "oxacyclopenta-2,4-dienes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:2413 name: acetylblasticidin S def: "A blasticidin that has formula C19H28N8O6." [] synonym: "(2S,3S,6R)-3-[3-acetamido-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylblasticidin S" EXACT [KEGG COMPOUND:] synonym: "C19H28N8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11?,12-,15+,16-/m0/s1/f/h21,23-24,30H,20,22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KKMQGSAQSNGBOY-DGCNEKNRDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02808 "KEGG COMPOUND" is_a: CHEBI:22905 ! blasticidin [Term] id: CHEBI:24130 name: furostan def: "A steroid fundamental parent that has formula C27H46O." [] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(C)C)O2" RELATED SMILES [ChEBI:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYOUOHIEXEYAW-ACOCQKODBM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:24131 name: furyl group synonym: "C4H3O" RELATED FORMULA [ChEBI:] synonym: "furanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51745 ! heterocyclopentadienyl group relationship: is_substituent_group_from CHEBI:35559 ! furan [Term] id: CHEBI:24138 name: galactaric acids is_a: CHEBI:24577 ! hexaric acid [Term] id: CHEBI:2414 name: 14-O-acetylbrowniine synonym: "14-Acetylbrowniine" RELATED [ChemIDplus:] synonym: "20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC" RELATED SMILES [ChEBI:] synonym: "Acetylbrowniine" RELATED [KEGG COMPOUND:] synonym: "Browniine 14-acetate" RELATED [ChemIDplus:] synonym: "Browniine 14-O-acetate" RELATED [ChemIDplus:] synonym: "C27H43NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQMFTYVYHRJVMQ-JJQLKCKLBK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65601-04-9 "CAS Registry Number" xref: KEGG COMPOUND:65601-04-9 "CAS Registry Number" xref: KEGG COMPOUND:C08654 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3187 ! browniine [Term] id: CHEBI:24144 name: galactoglucomannan is_a: CHEBI:28808 ! mannan [Term] id: CHEBI:24145 name: galactoglycerolipid is_a: CHEBI:24385 ! glycoglycerolipid [Term] id: CHEBI:24148 name: galactonate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33778 ! galactonates relationship: is_conjugate_base_of CHEBI:24149 ! galactonic acid [Term] id: CHEBI:24149 name: galactonic acid synonym: "C6H12O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33777 ! galactonic acids relationship: is_conjugate_acid_of CHEBI:24148 ! galactonate [Term] id: CHEBI:2415 name: acetylcaranine alt_id: CHEBI:583686 def: "An acetate ester that has formula C18H19NO4." [] synonym: "(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha-acetoxy-9,10-methylenedioxygalanth-3(12)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@@H](CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H])OC(C)=O" RELATED SMILES [ChEBI:] synonym: "Acetylcaranine" EXACT [KEGG COMPOUND:] synonym: "C18H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEWQEQSXDGJDGG-ZTFGCOKTBQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:14383-07-4 "CAS Registry Number" xref: KEGG COMPOUND:C08513 "KEGG COMPOUND" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:3383 ! caranine [Term] id: CHEBI:24150 name: galactonolactone synonym: "galactonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:24151 name: galactooligosaccharide is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:24154 name: galactosamine phosphate synonym: "galactosamine phosphate" EXACT [ChEBI:] synonym: "galactosamine phosphates" RELATED [ChEBI:] is_a: CHEBI:24584 ! hexosamine phosphate [Term] id: CHEBI:24155 name: galactosamine sulfate synonym: "galactosamine sulfates" RELATED [ChEBI:] is_a: CHEBI:24585 ! hexosamine sulfate [Term] id: CHEBI:24156 name: galactosamine synonym: "galactosamines" RELATED [ChEBI:] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24157 name: galactosaminic acid synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33777 ! galactonic acids relationship: has_functional_parent CHEBI:24149 ! galactonic acid relationship: is_conjugate_acid_of CHEBI:33531 ! galactosaminate [Term] id: CHEBI:24158 name: galactosaminoglycan synonym: "galactosaminoglycans" RELATED [ChEBI:] is_a: CHEBI:18085 ! glycosaminoglycan [Term] id: CHEBI:24160 name: galactosaminyl group is_a: CHEBI:24399 ! glycosaminyl group [Term] id: CHEBI:24161 name: galactosaminylproteoglycan is_a: CHEBI:24171 ! galactosylproteoglycan [Term] id: CHEBI:24163 name: galactoside synonym: "galactoside" EXACT [ChEBI:] synonym: "galactosides" RELATED [ChEBI:] is_a: CHEBI:35313 ! hexoside [Term] id: CHEBI:24164 name: galactosyl group is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:24167 name: galactosylglycerol phosphate synonym: "galactosylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:36310 ! glycosylglycerol phosphate relationship: has_functional_parent CHEBI:24168 ! galactosylglycerol [Term] id: CHEBI:24168 name: galactosylglycerol is_a: CHEBI:24406 ! glycosylglycerol is_a: CHEBI:36307 ! glycosyl alditol [Term] id: CHEBI:24169 name: galactosyllipopolysaccharide is_a: CHEBI:16412 ! lipopolysaccharide [Term] id: CHEBI:2417 name: acetylcholine chloride alt_id: CHEBI:295974 def: "The chloride salt of acetylcholine, and a parasympatomimetic drug." [] synonym: "(2-Hydroxyethyl)trimethylammonium chloride acetate" RELATED [ChemIDplus:] synonym: "2-Acetoxyethyltrimethylammonium chloride" RELATED [ChemIDplus:] synonym: "2-acetyloxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Acetylcholine chloride" EXACT [KEGG COMPOUND:] synonym: "C7H16NO2.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chloroacetylcholine" RELATED [ChemIDplus:] synonym: "InChI=1/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/fC7H16NO2.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUGOREOARAHOCO-AGQUVCNWCP" RELATED InChIKey [ChEBI:] synonym: "Miochol" RELATED [ChemIDplus:] xref: Beilstein:3571875 "Beilstein Registry Number" xref: ChemIDplus:60-31-1 "CAS Registry Number" xref: KEGG COMPOUND:60-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C08201 "KEGG COMPOUND" is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:15355 ! acetylcholine [Term] id: CHEBI:24171 name: galactosylproteoglycan synonym: "galactosylproteoglycans" RELATED [ChEBI:] is_a: CHEBI:37396 ! proteoglycan [Term] id: CHEBI:24174 name: galacturonan synonym: "galacturonans" RELATED [ChEBI:] is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:24175 name: galacturonate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33812 ! galacturonates relationship: is_conjugate_base_of CHEBI:33830 ! galacturonic acid [Term] id: CHEBI:24177 name: galactosiduronic acid synonym: "galactosiduronic acids" RELATED [ChEBI:] is_a: CHEBI:35314 ! glycosiduronic acid [Term] id: CHEBI:241813 name: N-(4-\{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide alt_id: CHEBI:43554 is_a: CHEBI:38669 ! pyrazolopyrimidine is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine is_a: CHEBI:46921 ! indolecarboxamide [Term] id: CHEBI:24182 name: gallotannin is_a: CHEBI:26848 ! tannin [Term] id: CHEBI:24183 name: galloyl beta-D-glucose def: "A class of beta-D-glucose compounds having an unspecified number of O-galloyl groups in undeined positions." [] synonym: "galloyl beta-D-glucoses" RELATED [ChEBI:] is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose relationship: has_functional_parent CHEBI:30778 ! gallic acid [Term] id: CHEBI:24190 name: gamma-glutamyl group synonym: "4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutam-5-yl" RELATED [IUPAC:] synonym: "isoglutamyl group" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:18237 ! glutamic acid [Term] id: CHEBI:24193 name: gamma-glutamyl-glutathione is_a: CHEBI:24324 ! glutamyl-glutathione [Term] id: CHEBI:24195 name: gamma-glutamylcysteine is_a: CHEBI:24323 ! glutamyl-L-amino acid [Term] id: CHEBI:24196 name: gamma-glutamylcysteinylglutamate is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:24215 name: gentiobioside synonym: "gentiobioside" EXACT [ChEBI:] synonym: "gentiobiosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:24216 name: gentiobiosylthevetoside synonym: "gentiobiosylthevetoside" EXACT [ChEBI:] synonym: "gentiobiosylthevetosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:2422 name: acetohydrazide def: "A carbohydrazide that has formula C2H6N2O." [] synonym: "Acethydrazide" RELATED [ChemIDplus:] synonym: "Acetic acid hydrazide" RELATED [ChemIDplus:] synonym: "acetohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylhydrazine" RELATED [KEGG COMPOUND:] synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFLXLNCGODUUOT-JLSKMEETCJ" RELATED InChIKey [ChEBI:] synonym: "Monoacetyl hydrazine" RELATED [ChemIDplus:] synonym: "Monoacetylhydrazine" RELATED [ChemIDplus:] xref: ChemIDplus:1068-57-1 "CAS Registry Number" xref: KEGG COMPOUND:1068-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C07447 "KEGG COMPOUND" is_a: CHEBI:35363 ! carbohydrazide relationship: is_tautomer_of CHEBI:48978 ! acetohydrazonic acid [Term] id: CHEBI:24221 name: 3,7-dimethylocta-2,6-dien-1-ol def: "An octadienol that has formula C10H18O." [] synonym: "3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChEBI:] synonym: "3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CO)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GLZPCOQZEFWAFX-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:8132082 "Beilstein Registry Number" xref: Gmelin:2352439 "Gmelin Registry Number" is_a: CHEBI:25409 ! monoterpenoid is_a: CHEBI:25639 ! octadienol is_a: CHEBI:26244 ! prenols [Term] id: CHEBI:24224 name: geranyl group synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-yl group" RELATED [ChEBI:] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17" RELATED FORMULA [ChEBI:] is_a: CHEBI:26201 ! polyprenyl group [Term] id: CHEBI:24228 name: geranylfarnesyl diphosphate synonym: "geranylfarnesyl diphosphates" RELATED [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:24229 name: geranylgeraniol def: "A prenol that has formula C20H34O." [] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OJISWRZIEWCUBN-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:1797446 "Beilstein Registry Number" xref: ChemIDplus:7614-21-3 "CAS Registry Number" is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:26244 ! prenols [Term] id: CHEBI:2423 name: acetylleucyl-leucyl-norleucinal alt_id: CHEBI:206170 def: "A tripeptide that has formula C20H37N3O4." [] synonym: "(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(1S)-1-formylpentyl]-4-methylpentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H](CCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "Acetylleucyl-leucyl-norleucinal" EXACT [KEGG COMPOUND:] synonym: "C20H37N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1/f/h21-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMYKJLXRRQTBOR-FFXFPXCZDO" RELATED InChIKey [ChEBI:] synonym: "N-acetylleucylleucylnorleucinal" RELATED [JCBN:] xref: KEGG COMPOUND:110044-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C11306 "KEGG COMPOUND" is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:24231 name: geranylgeranyl group synonym: "(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl group" RELATED [ChEBI:] synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33" RELATED FORMULA [ChEBI:] is_a: CHEBI:26201 ! polyprenyl group [Term] id: CHEBI:24232 name: geranylgeranylglycerol 1-phosphate synonym: "geranylgeranylglycerol 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:26707 ! glycerol phosphate is_a: CHEBI:36571 ! prenylglycerol phosphate [Term] id: CHEBI:24233 name: geranylhydroquinone is_a: CHEBI:26253 ! polyprenylhydroquinone [Term] id: CHEBI:24234 name: geranylneryl diphosphate synonym: "geranylneryl diphosphates" RELATED [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:24236 name: gibberellin A17 def: "A C20-gibberellin that has formula C20H26O7." [] synonym: "(1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H26O7" RELATED FORMULA [ChEBI:] synonym: "GA17" RELATED [ChEBI:] synonym: "gibberellin 17" RELATED [ChEBI:] synonym: "InChI=1/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1/f/h21,23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKMHZZVLPQAOX-RIQKNMIADR" RELATED InChIKey [ChEBI:] is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:2424 name: acetylpyruvic acid alt_id: CHEBI:166051 def: "A dioxo monocarboxylic acid that has formula C5H6O4." [] synonym: "2,4-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dioxovaleric acid" RELATED [ChemIDplus:] synonym: "Acetylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UNRQTHVKJQUDDF-FZOZFQFYCP" RELATED InChIKey [ChEBI:] xref: Beilstein:1759444 "Beilstein Registry Number" xref: ChemIDplus:5699-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C02132 "KEGG COMPOUND" is_a: CHEBI:35951 ! dioxo monocarboxylic acids relationship: is_conjugate_acid_of CHEBI:15360 ! acetylpyruvate [Term] id: CHEBI:24241 name: gibberellin A28 def: "A C20-gibberellin that has formula C20H26O8." [] synonym: "(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H26O8" RELATED FORMULA [ChEBI:] synonym: "GA28" RELATED [ChEBI:] synonym: "gibberellin 28" RELATED [ChEBI:] synonym: "InChI=1/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1/f/h22,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZCOEDTKIYBEB-QLUFIXQRDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:2425 name: achillin def: "An azulenofuran that has formula C15H18O3." [] synonym: "(3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "Achillin" EXACT [KEGG COMPOUND:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJPSSVHNEGMBDQ-OAACRXHEBX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5956-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C09287 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone is_a: CHEBI:39433 ! azulenofuran [Term] id: CHEBI:24250 name: gibberellin synonym: "gibberellins" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:33575 ! carboxylic acid relationship: has_parent_hydride CHEBI:36766 ! ent-gibberellane relationship: has_role CHEBI:26158 ! phytohormone [Term] id: CHEBI:24261 name: glucocorticoid def: "Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood." [] synonym: "glucocorticoids" RELATED [ChEBI:] is_a: CHEBI:36699 ! corticosteroid hormone [Term] id: CHEBI:24262 name: glucoglycerolipid is_a: CHEBI:24385 ! glycoglycerolipid [Term] id: CHEBI:24265 name: gluconate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "gluconate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33804 ! gluconates relationship: is_conjugate_base_of CHEBI:24266 ! gluconic acid [Term] id: CHEBI:24266 name: gluconic acid synonym: "C6H11O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33772 ! gluconic acids relationship: is_conjugate_acid_of CHEBI:24265 ! gluconate [Term] id: CHEBI:24267 name: gluconolactone synonym: "gluconolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:24268 name: glucooligosaccharide synonym: "glucooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:24269 name: glucosamine phosphate synonym: "glucosamine phosphate" EXACT [ChEBI:] synonym: "glucosamine phosphates" RELATED [ChEBI:] is_a: CHEBI:24584 ! hexosamine phosphate [Term] id: CHEBI:24271 name: glucosamines is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24272 name: glucosaminyl group is_a: CHEBI:24399 ! glycosaminyl group [Term] id: CHEBI:24273 name: glucosaminylamine is_a: CHEBI:32952 ! amine [Term] id: CHEBI:24274 name: glucosaminylphosphodolichol is_a: CHEBI:23875 ! dolichol phosphate is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:24275 name: glucosaminylphosphatidylinositol synonym: "glucosaminylphosphatidylinositols" RELATED [ChEBI:] is_a: CHEBI:24410 ! glycosylphosphatidylinositol [Term] id: CHEBI:24278 name: glucoside synonym: "glucosides" RELATED [ChEBI:] is_a: CHEBI:35313 ! hexoside [Term] id: CHEBI:24279 name: glucosinolate def: "Water-soluble anionic substituted thioglucosides. Glucosinolates have a central C atom which is bonded via an S atom to a glycone group and via an N atom to a sulfonated oxime group, and which also carries a side-group." [] synonym: "glucosinolate" EXACT [ChEBI:] synonym: "glucosinolates" RELATED [ChEBI:] is_a: CHEBI:24401 ! glycosinolate [Term] id: CHEBI:24280 name: D-glucosyl group def: "The glycosyl group formed from D-glucopyranose." [] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] synonym: "D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucopyranosyl group" RELATED [ChEBI:] synonym: "glucopyranosyl group" RELATED [ChEBI:] synonym: "glucosyl group" RELATED [ChEBI:] is_a: CHEBI:24281 ! glucosyl groups relationship: is_substituent_group_from CHEBI:4167 ! D-glucopyranose [Term] id: CHEBI:24281 name: glucosyl groups is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:24282 name: glucosyl hydroxycinnamic acid synonym: "glucosyl hydroxycinnamic acids" RELATED [ChEBI:] is_a: CHEBI:24688 ! monohydroxycinnamic acid [Term] id: CHEBI:24286 name: glucosylglycerol phosphate synonym: "glucosylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:36310 ! glycosylglycerol phosphate relationship: has_functional_parent CHEBI:24287 ! glucosylglycerol [Term] id: CHEBI:24287 name: glucosylglycerol is_a: CHEBI:24406 ! glycosylglycerol is_a: CHEBI:36307 ! glycosyl alditol [Term] id: CHEBI:24289 name: glucosyl-N(6)-isopentenyladenine is_a: CHEBI:38643 ! 6-isopentenylaminopurine relationship: has_role CHEBI:23530 ! cytokinins [Term] id: CHEBI:2429 name: aconifine synonym: "10-Hydroxyaconitine" RELATED [ChemIDplus:] synonym: "20-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Aconifine" EXACT [KEGG COMPOUND:] synonym: "Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "C34H47NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25-,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMSKTJVHWUUOMY-CGYMCTSDBK" RELATED InChIKey [ChEBI:] synonym: "Nagarine" RELATED [ChemIDplus:] xref: ChemIDplus:41849-35-8 "CAS Registry Number" xref: KEGG COMPOUND:41849-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C08655 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 ! aconitane [Term] id: CHEBI:24290 name: glucosyllipopolysaccharide is_a: CHEBI:16412 ! lipopolysaccharide [Term] id: CHEBI:24292 name: beta-D-glucopyranosyloxy group synonym: "beta-D-glucopyranosyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "glucosyloxy group" RELATED [ChEBI:] is_a: CHEBI:24408 ! glycosyloxy group [Term] id: CHEBI:24293 name: glucosyloxyanthraquinone is_a: CHEBI:22580 ! anthraquinone [Term] id: CHEBI:24297 name: glucuronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "glucuronate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33903 ! glucuronates relationship: is_conjugate_base_of CHEBI:24298 ! glucuronic acid [Term] id: CHEBI:24298 name: glucuronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucuronsaeure" RELATED [ChEBI:] synonym: "Glukuronsaeure" RELATED [ChEBI:] is_a: CHEBI:33886 ! glucuronic acids relationship: is_conjugate_acid_of CHEBI:24297 ! glucuronate [Term] id: CHEBI:2430 name: aconitine synonym: "16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate" RELATED [ChemIDplus:] synonym: "20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Aconitine" EXACT [KEGG COMPOUND:] synonym: "C34H47NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFSBVAOIAHNAPC-NPVHKAFCBY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:302-27-2 "CAS Registry Number" xref: KEGG COMPOUND:302-27-2 "CAS Registry Number" xref: KEGG COMPOUND:C06091 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35911 ! aconitane [Term] id: CHEBI:24300 name: glucuronoarabinoxylans is_a: CHEBI:37166 ! xylan [Term] id: CHEBI:24301 name: glucuronolactone synonym: "glucuronolactones" RELATED [ChEBI:] is_a: CHEBI:37431 ! uronolactone [Term] id: CHEBI:24302 name: glucosiduronic acid def: "Any substance produced by linking glucuronic acid to another substance via a glycosidic bond." [] synonym: "glucosiduronic acids" RELATED [ChEBI:] synonym: "glucuronide" RELATED [ChEBI:] is_a: CHEBI:35314 ! glycosiduronic acid [Term] id: CHEBI:24303 name: glucuronosyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:24307 name: D-glucuronoyl group synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-glucuronoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glucuronoyl group" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:24309 name: glutaconic acid def: "A pentenedioic acid that has formula C5H6O4." [] synonym: "2-Pentenedioic acid" RELATED [ChemIDplus:] synonym: "[H]C(CC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "Glutaconic acid" EXACT [ChemIDplus:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-HJYFZBQUCB" RELATED InChIKey [ChEBI:] synonym: "Pent-2-ene-1,5-dioic acid" RELATED [ChemIDplus:] synonym: "pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1724-02-3 "CAS Registry Number" is_a: CHEBI:36129 ! pentenedioic acid relationship: is_conjugate_acid_of CHEBI:36462 ! glutaconate(1-) [Term] id: CHEBI:2431 name: acremoauxin A def: "An indole that has formula C16H21NO6." [] synonym: "(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2R)-2-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-Indolyl)propanoylmannitol" RELATED [KEGG COMPOUND:] synonym: "Acremoauxin A" EXACT [KEGG COMPOUND:] synonym: "C16H21NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBXVDDODTFXOHM-SEWBAHNZBC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:125537-93-1 "CAS Registry Number" xref: KEGG COMPOUND:C08468 "KEGG COMPOUND" is_a: CHEBI:24828 ! indoles relationship: has_functional_parent CHEBI:16899 ! D-mannitol [Term] id: CHEBI:24311 name: glutaconyl-1-CoA is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:24312 name: glutamate semialdehyde is_a: CHEBI:24313 ! glutamic semialdehyde [Term] id: CHEBI:24313 name: glutamic semialdehyde is_a: CHEBI:26643 ! semialdehyde [Term] id: CHEBI:24315 name: glutamic acid derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24317 name: L-glutamine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24319 name: glutamine synthetase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:24320 name: glutaminyl group synonym: "2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] synonym: "glutaminyl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:28300 ! glutamine [Term] id: CHEBI:24321 name: glutamo group synonym: "(1,3-dicarboxypropyl)amino" RELATED [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "glutamo" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:18237 ! glutamic acid [Term] id: CHEBI:24322 name: glutamoyl group synonym: "2-aminopentanedioyl" RELATED [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] synonym: "glutamoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23855 ! divalent carboacyl group relationship: is_substituent_group_from CHEBI:18237 ! glutamic acid [Term] id: CHEBI:24323 name: glutamyl-L-amino acid is_a: CHEBI:24317 ! L-glutamine derivative is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:24324 name: glutamyl-glutathione is_a: CHEBI:24337 ! glutathione derivative is_a: CHEBI:48030 ! tetrapeptide [Term] id: CHEBI:24325 name: glutaramates is_a: CHEBI:24326 ! glutaramic acid [Term] id: CHEBI:24326 name: glutaramic acid synonym: "4-(aminocarbonyl)butanoic acid" RELATED [IUPAC:] synonym: "4-carbamoylbutanoic acid" RELATED [IUPAC:] synonym: "5-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "glutaramic acid" EXACT [ChemIDplus:] synonym: "InChI=1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/f/h8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFMAONWNTUZEW-BTWXMGOJCZ" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1759038 "Beilstein Registry Number" xref: ChemIDplus:25335-74-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: is_conjugate_acid_of CHEBI:35908 ! glutaramate [Term] id: CHEBI:2433 name: acrifoline synonym: "(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234" RELATED SMILES [ChEBI:] synonym: "Acrifoline" EXACT [KEGG COMPOUND:] synonym: "C16H23NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKDOONPOQHRNLY-DVAKLYJDBD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:664-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C09850 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:6597 ! lycopodine [Term] id: CHEBI:24333 name: glutaryl-CoAs is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:24335 name: glutathione conjugate is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:24337 name: glutathione derivative is_a: CHEBI:50860 ! organic molecular entity relationship: has_functional_parent CHEBI:16856 ! glutathione [Term] id: CHEBI:24338 name: glutathionyl selenide anion is_a: CHEBI:26625 ! selenides [Term] id: CHEBI:24339 name: glutathionylcobalamin is_a: CHEBI:23334 ! cobalamins [Term] id: CHEBI:24340 name: glutathionyldopa is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:24343 name: glyceraldehydes is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:33914 ! aldotriose [Term] id: CHEBI:24344 name: 2-phosphoglyceric acid synonym: "3-hydroxy-2-(phosphonooxy)propanoic acid" RELATED [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25405 ! monophosphoglyceric acid relationship: has_functional_parent CHEBI:33508 ! glyceric acid [Term] id: CHEBI:24346 name: glyceric acid phosphate synonym: "glyceric acid phosphates" RELATED [ChEBI:] synonym: "glycerophosphate" RELATED [ChEBI:] is_a: CHEBI:22300 ! aldonic acid phosphate [Term] id: CHEBI:24347 name: glycerates is_a: CHEBI:33763 ! trionate [Term] id: CHEBI:2435 name: acronidine def: "A quinoline alkaloid that has formula C18H17NO4." [] synonym: "5,11-dimethoxy-3,3-dimethyl-3H-furo[2,3-b]pyrano[3,2-f]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronidine" EXACT [KEGG COMPOUND:] synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MUJFBNIGLPDCAE-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:308868 "Beilstein Registry Number" xref: KEGG COMPOUND:518-68-3 "CAS Registry Number" xref: KEGG COMPOUND:C10629 "KEGG COMPOUND" is_a: CHEBI:26509 ! quinoline alkaloid [Term] id: CHEBI:24353 name: glycerol ether is_a: CHEBI:25698 ! ether [Term] id: CHEBI:24356 name: glycerone phosphates is_a: CHEBI:24358 ! glycerones is_a: CHEBI:35132 ! ketose phosphate [Term] id: CHEBI:24358 name: glycerones is_a: CHEBI:24982 ! ketotriose is_a: CHEBI:26292 ! propanone [Term] id: CHEBI:2436 name: acronycidine def: "A quinoline alkaloid that has formula C15H15NO5." [] synonym: "4,5,7,8-tetramethoxyfuro[2,3-b]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronycidine" EXACT [KEGG COMPOUND:] synonym: "C15H15NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC" RELATED SMILES [ChEBI:] synonym: "Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTCGYRFLVLFRGW-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:521-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C10631 "KEGG COMPOUND" is_a: CHEBI:26509 ! quinoline alkaloid [Term] id: CHEBI:24360 name: glycerophosphoglycerols is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:243620 name: tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate alt_id: CHEBI:43106 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:24363 name: glyceroyl 2,3-dihydroxypropanoyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:24364 name: glyceryl group synonym: "1,2,3-propanetriyl" RELATED [ChEBI:] synonym: "C3H5" RELATED FORMULA [ChEBI:] synonym: "glyceryl" RELATED [ChEBI:] synonym: "propane-1,2,3-triyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:24365 name: glycidoyl 2,3-epoxypropanoyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:243658 name: 3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide alt_id: CHEBI:43127 is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:24366 name: glycidyl group synonym: "2,3-epoxypropyl" RELATED [ChEBI:] synonym: "2,3-epoxypropyl group" RELATED [ChEBI:] synonym: "C3H5O" RELATED FORMULA [ChEBI:] synonym: "glycidyl" RELATED [ChEBI:] synonym: "oxiran-2-ylmethyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:24367 name: glycinamide ribonucleotide synonym: "glycinamide ribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:2437 name: acronycine alt_id: CHEBI:147271 def: "An alkaloid antineoplastic agent isolated from Acronychia baueri." [] synonym: "3,12-dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one" RELATED [NIST Chemistry WebBook:] synonym: "6-methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronine" RELATED [KEGG COMPOUND:] synonym: "Acronycine" EXACT [KEGG COMPOUND:] synonym: "C20H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SMPZPKRDRQOOHT-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:312954 "Beilstein Registry Number" xref: ChemIDplus:7008-42-6 "CAS Registry Number" xref: KEGG COMPOUND:7008-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C10632 "KEGG COMPOUND" xref: KEGG DRUG:D02378 "KEGG DRUG" xref: NIST Chemistry WebBook:7008-42-6 "CAS Registry Number" is_a: CHEBI:50755 ! acridone alkaloid relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:24371 name: glycine cholesterol ester is_a: CHEBI:24372 ! glycine cholesterol esters [Term] id: CHEBI:24372 name: glycine cholesterol esters is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:24373 name: glycine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24374 name: glycine oxazolecarboxylic acid is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:24375 name: glycine thiazolecarboxylic acid is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:2438 name: acrophylline alt_id: CHEBI:583277 def: "A quinolone that has formula C17H17NO3." [] synonym: "7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4(9H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrophylline" EXACT [KEGG COMPOUND:] synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2c(c1)n(CC=C(C)C)c1occc1c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GARIOWCJZYSSOE-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:18904-40-0 "CAS Registry Number" xref: KEGG COMPOUND:C10634 "KEGG COMPOUND" is_a: CHEBI:23765 ! quinolone [Term] id: CHEBI:24384 name: glycogens is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:24385 name: glycoglycerolipid is_a: CHEBI:33563 ! glycolipid [Term] id: CHEBI:24387 name: glycolaldehydes is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:2439 name: acroptilin def: "An azulenofuran that has formula C19H23ClO7." [] synonym: "(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl" RELATED SMILES [ChEBI:] synonym: "Acroptilin" EXACT [KEGG COMPOUND:] synonym: "C19H23ClO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorohyssopifolin C" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFRUYYQMUJRBAN-LKUPFZQBBA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41787-75-1 "CAS Registry Number" xref: KEGG COMPOUND:41787-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C09288 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone is_a: CHEBI:39433 ! azulenofuran [Term] id: CHEBI:24392 name: glycolipid antibiotic synonym: "glycolipid antibiotics" RELATED [ChEBI:] is_a: CHEBI:23007 ! carbohydrate-containing antibiotic [Term] id: CHEBI:24395 name: glycopeptide antibiotic is_a: CHEBI:24396 ! glycopeptide is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:24396 name: glycopeptide def: "A compound in which a carbohydrate component is linked to a peptide component." [] synonym: "glycopeptides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:24397 name: glycophospholipid synonym: "glycophospholipids" RELATED [ChEBI:] is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:33563 ! glycolipid [Term] id: CHEBI:24399 name: glycosaminyl group is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:2440 name: acrovestone alt_id: CHEBI:583926 def: "An acetophenone that has formula C32H42O8." [] synonym: "1-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrovestone" EXACT [KEGG COMPOUND:] synonym: "C32H42O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KLFWXYAHGSXKAW-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2611012 "Beilstein Registry Number" xref: ChemIDplus:24177-16-0 "CAS Registry Number" xref: KEGG COMPOUND:24177-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C09916 "KEGG COMPOUND" is_a: CHEBI:22187 ! acetophenones [Term] id: CHEBI:24400 name: glycoside def: "Originally mixed acetals resulting from the attachment of a glycosyl group to a non-acyl group RO-, which itself may be derived from a saccharide and chalcogen replacements thereof (RS-, RSe-). The bond between the glycosyl group and the OR group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively." [] synonym: "glycoside" EXACT [ChEBI:] synonym: "glycosides" EXACT IUPAC_NAME [IUPAC:] synonym: "glycosides" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate [Term] id: CHEBI:24401 name: glycosinolate synonym: "glycosinolate" EXACT [ChEBI:] synonym: "glycosinolates" RELATED [ChEBI:] is_a: CHEBI:35275 ! S-glycosyl compound is_a: CHEBI:38035 ! hydroxylamine O-sulfonate relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:24402 name: glycosphingolipid alt_id: CHEBI:5498 def: "A glycosphingolipid is a carbohydrate-containing derivative of a sphingoid or ceramide. It is understood that the carbohydrate residue is attached by a glycosidic linkage to O-1 of the sphingoid." [] synonym: "glycosphingolipids" RELATED [ChEBI:] is_a: CHEBI:26739 ! sphingolipid is_a: CHEBI:33563 ! glycolipid [Term] id: CHEBI:24403 name: glycosyl group def: "A glycosyl group is a group obtained by removing the hydroxy group from the hemiacetal function of a monosaccharide and, by extension, of a lower oligosaccharide." [] synonym: "glycosyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "glycosyl groups" RELATED [ChEBI:] synonym: "groupe glycosyle" RELATED [IUPAC:] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:24405 name: glycosylglucose synonym: "glycosylglucoses" RELATED [ChEBI:] is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:24406 name: glycosylglycerol synonym: "glycosylglycerols" RELATED [ChEBI:] is_a: CHEBI:36307 ! glycosyl alditol [Term] id: CHEBI:24407 name: glycosyl glycoside synonym: "glycosyl glycoside" EXACT [ChEBI:] synonym: "glycosyl glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:24408 name: glycosyloxy group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:24409 name: glycosylphosphatidylinositolethanolamine is_a: CHEBI:24410 ! glycosylphosphatidylinositol [Term] id: CHEBI:24410 name: glycosylphosphatidylinositol synonym: "glycophosphatidylinositols" EXACT IUPAC_NAME [IUPAC:] synonym: "glycosylphosphatidylinositols" RELATED [ChEBI:] is_a: CHEBI:24385 ! glycoglycerolipid is_a: CHEBI:24397 ! glycophospholipid is_a: CHEBI:28874 ! phosphatidylinositols [Term] id: CHEBI:244195 name: benzimidazole-4,7-quinone alt_id: CHEBI:51581 synonym: "InChI=1/C7H4N2O2/c10-4-1-2-5(11)7-6(4)8-3-9-7/h1-3H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVXXFOQQHBSTIC-FZOZFQFYCP" RELATED InChIKey [ChEBI:] synonym: "O=C1C=CC(=O)c2[nH]cnc12" RELATED SMILES [ChEBI:] is_a: CHEBI:51578 ! benzimidazolequinone [Term] id: CHEBI:24424 name: gorgostane def: "A steroid fundamental parent that has formula C30H52." [] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMDSENZCYXUARJ-YTJYYLLXBG" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01060000 "LIPID MAPS instance" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:2443 name: actinidine def: "A cyclopentapyridine that has formula C10H13N." [] synonym: "(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Actinidine" EXACT [KEGG COMPOUND:] synonym: "C10H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CCc2c(C)cncc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHQQRIUYLMXDPP-ZETCQYMHBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:81308 "Beilstein Registry Number" xref: KEGG COMPOUND:524-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C09910 "KEGG COMPOUND" is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:37940 ! cyclopentapyridine [Term] id: CHEBI:24430 name: group transfer coenzymes is_a: CHEBI:23354 ! coenzyme [Term] id: CHEBI:24431 name: molecular structure def: "A description of the molecular entity or part thereof based on its composition and/or the connectivity between its constituent atoms." [] [Term] id: CHEBI:24432 name: biological role def: "A role played by the molecular entity or part thereof within a biological context." [] synonym: "biological function" RELATED [ChEBI:] is_a: CHEBI:50906 ! role [Term] id: CHEBI:24433 name: group def: "A defined linked collection of atoms or a single atom within a molecular entity." [] synonym: "group" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe" RELATED [IUPAC:] synonym: "grupo" RELATED [IUPAC:] synonym: "grupos" RELATED [IUPAC:] synonym: "Gruppe" RELATED [ChEBI:] synonym: "Rest" RELATED [ChEBI:] is_a: CHEBI:24431 ! molecular structure relationship: has_part CHEBI:33250 ! atom [Term] id: CHEBI:24436 name: guanidines is_a: CHEBI:32952 ! amine [Term] id: CHEBI:24438 name: guanidinoacetate is_a: CHEBI:24439 ! guanidinoacetates [Term] id: CHEBI:24439 name: guanidinoacetates is_a: CHEBI:16344 ! guanidinoacetic acid [Term] id: CHEBI:2444 name: actinodaphnine alt_id: CHEBI:562579 alt_id: CHEBI:563164 alt_id: CHEBI:582467 def: "An isoquinoline alkaloid that has formula C18H17NO4." [] synonym: "(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinolin-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23" RELATED SMILES [ChEBI:] synonym: "Actinodaphine" RELATED [KEGG COMPOUND:] synonym: "Actinodaphnine" EXACT [KEGG COMPOUND:] synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYJUHRAQPIBWNV-LBPRGKRZBY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:517-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C09322 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:244418 name: dehydrocostuslactone def: "A guaianolide sesquiterpene lactone." [] synonym: "(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C" RELATED SMILES [ChEBI:] synonym: "C15H18O2" RELATED FORMULA [ChEBI:] synonym: "Dehydrocostus lactone" RELATED [ChemIDplus:] synonym: "InChI=1/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NETSQGRTUNRXEO-XUXIUFHCBX" RELATED InChIKey [ChEBI:] xref: Beilstein:4733740 "Beilstein Registry Number" xref: ChemIDplus:477-43-0 "CAS Registry Number" xref: CiteXplore:6476889 "PubMed citation" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:24442 name: guanidinoethyl methyl phosphates is_a: CHEBI:24436 ! guanidines is_a: CHEBI:36711 ! phosphoethanolamine [Term] id: CHEBI:24455 name: guanosine phosphate synonym: "guanosine phosphates" RELATED [ChEBI:] is_a: CHEBI:24458 ! guanosines is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:24458 name: guanosines is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:24459 name: guanosyl group def: "A group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of guanosine." [] synonym: "C10H12N5O4" RELATED FORMULA [ChEBI:] synonym: "guanosyl" RELATED [ChEBI:] synonym: "guanosyl group" EXACT [ChEBI:] synonym: "guanosyl groups" RELATED [ChEBI:] is_a: CHEBI:33494 ! nucleosidyl group [Term] id: CHEBI:24460 name: 5'-guanylyl group synonym: "5'-guanylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O7P" RELATED FORMULA [ChEBI:] synonym: "guanylyl group" RELATED [ChEBI:] is_a: CHEBI:25613 ! nucleotidyl group [Term] id: CHEBI:24461 name: gulonate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33864 ! gulonates relationship: is_conjugate_base_of CHEBI:24462 ! gulonic acid [Term] id: CHEBI:24462 name: gulonic acid synonym: "C6H12O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33840 ! gulonic acids relationship: is_conjugate_acid_of CHEBI:24461 ! gulonate [Term] id: CHEBI:24463 name: guluronates is_a: CHEBI:24591 ! hexuronate [Term] id: CHEBI:24464 name: guluronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33896 ! guluronic acids relationship: is_conjugate_base_of CHEBI:33816 ! guluronate [Term] id: CHEBI:24469 name: haloalkane def: "A compound derived from an alkane by replacing a hydrogen atom with a halogen atom." [] synonym: "alkyl halide" RELATED [ChEBI:] synonym: "alkyl halides" RELATED [ChEBI:] synonym: "haloalkanes" RELATED [ChEBI:] is_a: CHEBI:24472 ! halohydrocarbon [Term] id: CHEBI:24470 name: haloamino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24471 name: halogen molecular entity synonym: "halogen compounds" RELATED [ChEBI:] synonym: "halogen molecular entities" RELATED [ChEBI:] synonym: "halogen molecular entity" EXACT [ChEBI:] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:24473 ! halogen [Term] id: CHEBI:24472 name: halohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom." [] synonym: "halogenated hydrocarbons" RELATED [ChEBI:] synonym: "halohydrocarbons" RELATED [ChEBI:] is_a: CHEBI:36684 ! organohalogen compound relationship: has_parent_hydride CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:24473 name: halogen synonym: "group 17 elements" RELATED [ChEBI:] synonym: "group VII elements" RELATED [ChEBI:] synonym: "halogen" EXACT IUPAC_NAME [IUPAC:] synonym: "halogene" RELATED [ChEBI:] synonym: "Halogene" RELATED [ChEBI:] synonym: "halogenes" RELATED [ChEBI:] synonym: "halogeno" RELATED [ChEBI:] synonym: "halogenos" RELATED [ChEBI:] synonym: "halogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:24479 name: heme a synonym: "(cytoporphyrinato)iron" RELATED [ChEBI:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] synonym: "haem a" RELATED [COMe:] synonym: "heme a" EXACT IUPAC_NAME [IUPAC:] synonym: "HEME-A" RELATED [PDBeChem:] xref: ChemIDplus:18535-39-2 "CAS Registry Number" xref: COMe:MOL000016 "COMe" xref: PDBeChem:HEA "PDBeChem" is_a: CHEBI:30413 ! heme is_a: CHEBI:36178 ! cytoporphyrins [Term] id: CHEBI:2448 name: actinorhodin def: "A benzoisochromanequinone that has formula C32H26O14." [] synonym: "[3'-carboxymethyl-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4'6,6'9,9'-octahydro-1H,1'H-8,8'-bi(benzo[g]isochromen)-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Actinorhodin" EXACT [ChemIDplus:] synonym: "Actinorhodin" EXACT [KEGG COMPOUND:] synonym: "Actinorhodine" RELATED [KEGG COMPOUND:] synonym: "C32H26O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3C(=O)C=C(C(=O)c3c(O)c12)C1=CC(=O)c2c(O)c3C[C@@H](CC(O)=O)O[C@H](C)c3c(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1/f/h35,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXTIILIJTTYSLT-IJFOFYHHDC" RELATED InChIKey [ChEBI:] xref: Beilstein:76401 "Beilstein Registry Number" xref: ChemIDplus:1397-77-9 "CAS Registry Number" xref: KEGG COMPOUND:1397-77-9 "CAS Registry Number" xref: KEGG COMPOUND:C06691 "KEGG COMPOUND" is_a: CHEBI:48129 ! benzoisochromanequinone [Term] id: CHEBI:24480 name: heme o synonym: "C49H58FeN4O5" RELATED FORMULA [ChEBI:] synonym: "haem o" RELATED [COMe:] synonym: "heme O" EXACT [ChemIDplus:] xref: ChemIDplus:137397-56-9 "CAS Registry Number" xref: COMe:MOL000017 "COMe" xref: KEGG COMPOUND:C15672 "KEGG COMPOUND" is_a: CHEBI:30413 ! heme [Term] id: CHEBI:24481 name: heme P460-bis-L-cysteine-L-lysine is_a: CHEBI:24485 ! heme-amino acid is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:24482 name: heme P460-bis-L-cysteine-L-tyrosine is_a: CHEBI:24485 ! heme-amino acid is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:24483 name: heme-L-cysteine is_a: CHEBI:24487 ! heme-cysteine [Term] id: CHEBI:24484 name: heme-L-histidine is_a: CHEBI:24485 ! heme-amino acid is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:24485 name: heme-amino acid is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:30413 ! heme [Term] id: CHEBI:24486 name: heme-bis-L-cysteine is_a: CHEBI:24487 ! heme-cysteine [Term] id: CHEBI:24487 name: heme-cysteine is_a: CHEBI:24485 ! heme-amino acid [Term] id: CHEBI:24489 name: hemediol-L-aspartate ester-L-glutamate ester is_a: CHEBI:25359 ! modified amino acid relationship: has_functional_parent CHEBI:29958 ! L-aspartic acid residue [Term] id: CHEBI:24490 name: hemediol-L-aspartate ester-L-glutamate ester-L-methionine sulfonium is_a: CHEBI:25359 ! modified amino acid relationship: has_functional_parent CHEBI:29958 ! L-aspartic acid residue [Term] id: CHEBI:24492 name: hemicystyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:24495 name: heparan alpha-D-glucosaminide synonym: "heparan alpha-D-glucosaminide" EXACT [ChEBI:] synonym: "heparan alpha-D-glucosaminides" RELATED [ChEBI:] is_a: CHEBI:24500 ! heparan is_a: CHEBI:35373 ! D-glucosaminide [Term] id: CHEBI:24496 name: heparan sulfate D-glucuronyl-D-galactosyl-D-galactosyl-D-xylosyl-L-serine is_a: CHEBI:35721 ! heparan sulfates [Term] id: CHEBI:24499 name: heparan sulfate proteoglycan is_a: CHEBI:37396 ! proteoglycan [Term] id: CHEBI:2450 name: aculeacin A def: "A heterodetic cyclic peptide that has formula C51H85N7O16." [] synonym: "[H][C@](C)(O)[C@]1([H])NC(=O)[C@H](C[C@@H](O)[C@@H](O)NO[C@]2([H])[C@@H](O)[C@@H](C)CN2C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@]2([H])C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)Cc1ccc(O)cc1)[C@@]([H])(C)O)NC(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "Aculeacin A" EXACT [KEGG COMPOUND:] synonym: "aculeacin A" EXACT [IUBMB:] synonym: "Aculeacins" RELATED [ChemIDplus:] synonym: "C51H85N7O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C51H85N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(65)52-35-26-38(64)47(70)56-74-51-43(66)29(2)27-58(51)50(73)41(31(4)60)54-48(71)42(44(67)37(63)24-32-20-22-33(61)23-21-32)55-46(69)36-25-34(62)28-57(36)49(72)40(30(3)59)53-45(35)68/h20-23,29-31,34-38,40-44,47,51,56,59-64,66-67,70H,5-19,24-28H2,1-4H3,(H,52,65)(H,53,68)(H,54,71)(H,55,69)/t29-,30+,31+,34+,35?,36-,37-,38+,40-,41-,42-,43-,44+,47+,51+/m0/s1/f/h52-55H" RELATED InChI [ChEBI:] synonym: "InChIKey=OCTHXSOUDPVWOM-CQAWDPOMDQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58814-86-1 "CAS Registry Number" xref: KEGG COMPOUND:58814-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C01776 "KEGG COMPOUND" is_a: CHEBI:24533 ! heterodetic cyclic peptide [Term] id: CHEBI:24500 name: heparan synonym: "heparans" RELATED [ChEBI:] is_a: CHEBI:18085 ! glycosaminoglycan [Term] id: CHEBI:24505 name: heparins is_a: CHEBI:35722 ! glycosaminoglycan sulfate is_a: CHEBI:37395 ! mucopolysaccharide [Term] id: CHEBI:24508 name: heparitins is_a: CHEBI:35722 ! glycosaminoglycan sulfate [Term] id: CHEBI:24512 name: heptadienoate is_a: CHEBI:35693 ! dicarboxylic acid anion [Term] id: CHEBI:24513 name: heptadienoic acid is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:24514 name: heptakis-L-histidino tetracopper mu4-sulfide hydroxide is_a: CHEBI:20884 ! tetracopper-sulfur cluster [Term] id: CHEBI:24515 name: heptanedioate is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:24521 name: heptenedioate synonym: "heptenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:24522 name: heptenedioic acid synonym: "heptenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:24523 name: heptenone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:24526 name: heptyl group synonym: "C7H15" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]6-" RELATED [IUPAC:] synonym: "heptan-1-yl" RELATED [ChEBI:] synonym: "heptyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Hp" RELATED [CBN:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:43098 ! heptane [Term] id: CHEBI:24527 name: herbicide def: "A substance used to destroy plant pests." [] synonym: "herbicides" RELATED [ChEBI:] synonym: "Herbizid" RELATED [ChEBI:] synonym: "Unkrautbekaempfungsmittel" RELATED [ChEBI:] synonym: "Unkrautvertilgungsmittel" RELATED [ChEBI:] synonym: "Wildkrautbekaempfungsmittel" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:2453 name: acyclovir alt_id: CHEBI:137433 alt_id: CHEBI:376669 alt_id: CHEBI:465538 alt_id: CHEBI:481968 def: "A 2-aminopurine that has formula C8H11N5O3." [] synonym: "2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "aciclovir" RELATED INN [ChEBI:] synonym: "aciclovirum" RELATED INN [ChemIDplus:] synonym: "C8H11N5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)/f/h12H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MKUXAQIIEYXACX-TVNKGWMHCG" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(COCCO)cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Zovir" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:1219402 "Beilstein Registry Number" xref: ChemIDplus:59277-89-3 "CAS Registry Number" xref: DrugBank:DB00787 "DrugBank" xref: KEGG DRUG:D00222 "KEGG DRUG" xref: Patent:DE2539963 "Patent" xref: Patent:US4199574 "Patent" is_a: CHEBI:20702 ! 2-aminopurine is_a: CHEBI:25810 ! oxopurine relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:24531 name: heterocyclic antibiotic is_a: CHEBI:50942 ! heterocyclic natural product relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:24532 name: organic heterocyclic compound def: "A cyclic compound having as ring members atoms of carbon and at least of one other element." [] synonym: "organic heterocycle" RELATED [ChEBI:] synonym: "organic heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:33832 ! organic cyclic compound is_a: CHEBI:5686 ! heterocyclic compound [Term] id: CHEBI:24533 name: heterodetic cyclic peptide def: "A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond." [] synonym: "heterodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC:] synonym: "heterodetic cyclic peptides" RELATED [ChEBI:] synonym: "peptide cyclique heterodetique" RELATED [IUPAC:] synonym: "peptido ciclico heterodetico" RELATED [IUPAC:] is_a: CHEBI:23449 ! cyclic peptide [Term] id: CHEBI:24536 name: hexachlorocyclohexane def: "A chlorocyclohexane that has formula C6H6Cl6." [] synonym: "1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene hexachloride" RELATED [ChemIDplus:] synonym: "BHC" RELATED [ChemIDplus:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" RELATED SMILES [ChEBI:] synonym: "HCH" RELATED [ChemIDplus:] synonym: "Hexachlorcyclohexan" RELATED [ChEBI:] synonym: "hexachlorocyclohexane" EXACT [ChemIDplus:] synonym: "hexachlorocyclohexanes" RELATED [ChemIDplus:] synonym: "Hexachlorzyklohexan" RELATED [ChEBI:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1907331 "Beilstein Registry Number" xref: ChemIDplus:608-73-1 "CAS Registry Number" xref: Gmelin:261134 "Gmelin Registry Number" is_a: CHEBI:39154 ! chlorocyclohexane [Term] id: CHEBI:24544 name: hexadecanoyl-CoA is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:24545 name: hexadecatrienoic acid synonym: "hexadecatrienoic acids" RELATED [ChEBI:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:245459 name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}-L-tryptophan alt_id: CHEBI:42165 is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47994 ! L-tryptophan derivative [Term] id: CHEBI:24546 name: hexadecen-1-ols is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:24547 name: hexadecenal is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:24548 name: hexadecenoic acid synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "hexadecenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:24549 name: hexadecenoyl-CoA synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "hexadecenoyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:24551 name: hexadienal is_a: CHEBI:51688 ! enal [Term] id: CHEBI:24552 name: hexadienedioate synonym: "hexadienedioates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:24553 name: hexadienedioic acid synonym: "hexadienedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:24554 name: hexadienoate synonym: "hexadienoates" RELATED [ChEBI:] is_a: CHEBI:2580 ! unsaturated fatty acid anion is_a: CHEBI:35693 ! dicarboxylic acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion [Term] id: CHEBI:24555 name: hexadienoic acid synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "hexadienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid [Term] id: CHEBI:24556 name: 1,3,5-trinitro-1,3,5-triazinane def: "A N-nitro compound that has formula C3H6N6O6." [] synonym: "1,3,5-trinitro-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H6N6O6" RELATED FORMULA [ChEBI:] synonym: "Cyclonite" RELATED [ChemIDplus:] synonym: "hexahydro-1,3,5-trinitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "Hexogen" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XTFIVUDBNACUBN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121-82-4 "CAS Registry Number" xref: Gmelin:985564 "Gmelin Registry Number" xref: NIST Chemistry WebBook:121-82-4 "CAS Registry Number" xref: UM-BBD:c0639 "UM-BBD compID" is_a: CHEBI:38779 ! 1,3,5-triazinanes is_a: CHEBI:38780 ! N-nitro compound [Term] id: CHEBI:24557 name: 1,3,5-trinitroso-1,3,5-triazinane alt_id: CHEBI:375999 def: "A nitrosamine that has formula C3H6N6O3." [] synonym: "1,3,5-trinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:] synonym: "hexahydro-1,3,5-trinitroso-1,3,5-triazine" RELATED [UM-BBD:] synonym: "InChI=1/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HFWOSHMLDRSIDN-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "O=NN1CN(CN(C1)N=O)N=O" RELATED SMILES [ChEBI:] synonym: "Trinitrosotrimethylenetriamine" RELATED [ChemIDplus:] xref: Beilstein:14853 "Beilstein Registry Number" xref: ChemIDplus:13980-04-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13980-04-6 "CAS Registry Number" xref: UM-BBD:c0642 "UM-BBD compID" is_a: CHEBI:35803 ! nitrosamine is_a: CHEBI:38779 ! 1,3,5-triazinanes [Term] id: CHEBI:24558 name: 1-nitro-3,5-dinitroso-1,3,5-triazinane def: "A N-nitro compound that has formula C3H6N6O4." [] synonym: "1-nitro-3,5-dinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)N1CN(CN(C1)N=O)N=O" RELATED SMILES [ChEBI:] synonym: "C3H6N6O4" RELATED FORMULA [ChEBI:] synonym: "hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "InChI=1/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLUHUHPTTZBCS-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0641 "UM-BBD compID" is_a: CHEBI:35803 ! nitrosamine is_a: CHEBI:38779 ! 1,3,5-triazinanes is_a: CHEBI:38780 ! N-nitro compound [Term] id: CHEBI:24559 name: 1,3-dinitro-5-nitroso-1,3,5-triazinane def: "A N-nitro compound that has formula C3H6N6O5." [] synonym: "1,3-dinitro-5-nitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O" RELATED SMILES [ChEBI:] synonym: "C3H6N6O5" RELATED FORMULA [ChEBI:] synonym: "hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "InChI=1/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOSVOOKTCVILPF-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0640 "UM-BBD compID" is_a: CHEBI:35803 ! nitrosamine is_a: CHEBI:38779 ! 1,3,5-triazinanes is_a: CHEBI:38780 ! N-nitro compound [Term] id: CHEBI:24561 name: hexahydroxyflavone synonym: "hexahydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:24562 name: hexakis-L-cysteinyl L-serinyl octairon heptasulfide is_a: CHEBI:21143 ! Fe8S7 iron-sulfur cluster [Term] id: CHEBI:24563 name: hexakis-L-cysteinyl hexairon hexasulfide is_a: CHEBI:21141 ! Fe6S6 iron-sulfur cluster [Term] id: CHEBI:24564 name: hexamethylmelamine alt_id: CHEBI:486327 def: "A triamino-1,3,5-triazine that has formula C9H18N6." [] synonym: "2,4,6-tris(dimethylamino)-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "2,4,6-tris(dimethylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "altretamina" RELATED INN [ChemIDplus:] synonym: "altretamine" RELATED INN [ChemIDplus:] synonym: "altretaminum" RELATED INN [ChemIDplus:] synonym: "C9H18N6" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1nc(nc(n1)N(C)C)N(C)C" RELATED SMILES [ChEBI:] synonym: "Hexalen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Hexastat" RELATED BRAND_NAME [ChemIDplus:] synonym: "HMM" RELATED [ChemIDplus:] synonym: "InChI=1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UUVWYPNAQBNQJQ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:195058 "Beilstein Registry Number" xref: ChemIDplus:645-05-6 "CAS Registry Number" xref: Gmelin:603940 "Gmelin Registry Number" xref: NIST Chemistry WebBook:645-05-6 "CAS Registry Number" xref: Patent:DE1240870 "Patent" xref: Patent:US3424752 "Patent" is_a: CHEBI:38175 ! triamino-1,3,5-triazine [Term] id: CHEBI:24565 name: hexamethylphosphoramide def: "A phosphoramide that has formula C6H18N3OP." [] synonym: "C6H18N3OP" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CN(C)P(=O)(N(C)C)N(C)C" RELATED SMILES [ChEBI:] synonym: "HEMPA" RELATED [NIST Chemistry WebBook:] synonym: "hexamethylorthophosphoric triamide" RELATED [NIST Chemistry WebBook:] synonym: "Hexamethylphosphoramid" RELATED [ChEBI:] synonym: "hexamethylphosphoramide" EXACT [ChEBI:] synonym: "hexamethylphosphoric acid triamide" RELATED [ChemIDplus:] synonym: "hexamethylphosphoric triamide" RELATED [ChemIDplus:] synonym: "Hexamethylphosphorsaeuretriamid" RELATED [ChEBI:] synonym: "HMPA" RELATED [ChemIDplus:] synonym: "HMPT" RELATED [ChemIDplus:] synonym: "HMPTA" RELATED [ChemIDplus:] synonym: "InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GNOIPBMMFNIUFM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N',N'',N''-hexamethylphosphoric triamide" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoric acid hexamethyltriamide" RELATED [NIST Chemistry WebBook:] synonym: "phosphoric hexamethyltriamide" RELATED [NIST Chemistry WebBook:] synonym: "phosphoric tris(dimethylamide)" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1099903 "Beilstein Registry Number" xref: ChemIDplus:680-31-9 "CAS Registry Number" xref: Gmelin:3259 "Gmelin Registry Number" xref: NIST Chemistry WebBook:680-31-9 "CAS Registry Number" is_a: CHEBI:17102 ! phosphoramide relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:24567 name: hexanediol is_a: CHEBI:23824 ! diol [Term] id: CHEBI:24573 name: hexanone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:24574 name: hexanoyl group synonym: "C6H11O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]4-CO-" RELATED [ChEBI:] synonym: "hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Hxo" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:24576 name: hexaric acid anion synonym: "hexarate" RELATED [ChEBI:] synonym: "hexarates" RELATED [ChEBI:] synonym: "hexaric acid anions" RELATED [ChEBI:] is_a: CHEBI:22289 ! aldaric acid anion [Term] id: CHEBI:24577 name: hexaric acid synonym: "hexaric acid" EXACT [ChEBI:] synonym: "hexaric acids" RELATED [ChEBI:] is_a: CHEBI:22290 ! aldaric acid [Term] id: CHEBI:24578 name: hexenal is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:24579 name: hexene is_a: CHEBI:32878 ! alkene [Term] id: CHEBI:24580 name: hexenoic acid synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "hexenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid [Term] id: CHEBI:24581 name: hexenone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:24582 name: hexitol phosphate synonym: "hexitol phosphate" EXACT [ChEBI:] synonym: "hexitol phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:24583 name: hexitol synonym: "hexitol" EXACT [ChEBI:] synonym: "hexitols" RELATED [ChEBI:] is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:24584 name: hexosamine phosphate synonym: "hexosamine phosphate" EXACT [ChEBI:] synonym: "hexosamine phosphates" RELATED [ChEBI:] is_a: CHEBI:22529 ! amino sugar phosphate [Term] id: CHEBI:24585 name: hexosamine sulfate synonym: "hexosamine sulfates" RELATED [ChEBI:] is_a: CHEBI:24589 ! monosaccharide sulfate [Term] id: CHEBI:24586 name: hexosamine synonym: "hexosamine" EXACT [ChEBI:] synonym: "hexosamines" RELATED [ChEBI:] is_a: CHEBI:28963 ! amino sugar [Term] id: CHEBI:24587 name: hexosaminide synonym: "hexosaminide" EXACT [ChEBI:] synonym: "hexosaminides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24588 name: hexose 1-phosphate synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "hexose 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:21037 ! aldohexose phosphate [Term] id: CHEBI:24589 name: monosaccharide sulfate synonym: "monosaccharide sulfates" RELATED [ChEBI:] is_a: CHEBI:35724 ! carbohydrate sulfate [Term] id: CHEBI:24591 name: hexuronate synonym: "hexuronate" EXACT [ChEBI:] synonym: "hexuronates" RELATED [ChEBI:] is_a: CHEBI:33549 ! uronate [Term] id: CHEBI:24592 name: hexuronic acid synonym: "hexuronic acid" EXACT [ChEBI:] synonym: "hexuronic acids" RELATED [ChEBI:] is_a: CHEBI:27252 ! uronic acid [Term] id: CHEBI:24593 name: hexyl group synonym: "C6H13" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]5-" RELATED [IUPAC:] synonym: "hexan-1-yl" RELATED [ChEBI:] synonym: "hexyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Hx" RELATED [CBN:] synonym: "n-hexyl group" RELATED [ChEBI:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:29021 ! hexane [Term] id: CHEBI:24594 name: hippurate is_a: CHEBI:18089 ! N-benzoylglycine [Term] id: CHEBI:24599 name: histidine derivative def: "A modified histidine having either D- or L-configuration." [] is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24601 name: N(2)-histidino group synonym: "[1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-histidino" RELATED [JCBN:] synonym: "N(alpha)-histidino" RELATED [ChEBI:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:27570 ! histidine [Term] id: CHEBI:24606 name: homoarginine is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24610 name: homocysteines is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24612 name: homocystines is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24613 name: homodetic cyclic peptide def: "A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages." [] synonym: "homodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC:] synonym: "homodetic cyclic peptides" RELATED [ChEBI:] synonym: "peptide cyclique homodetique" RELATED [IUPAC:] synonym: "peptido ciclico homodetico" RELATED [IUPAC:] is_a: CHEBI:23449 ! cyclic peptide [Term] id: CHEBI:24616 name: homoglutathione is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:24619 name: homoserine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24621 name: hormone def: "An endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function." [] synonym: "endocrine" RELATED [ChEBI:] synonym: "hormones" RELATED [ChEBI:] is_a: CHEBI:33280 ! molecular messenger is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:24624 name: hycanthone methanesulfonate is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:24627 name: hydantoin-5-propionate is_a: CHEBI:24628 ! imidazolidine-2,4-dione relationship: has_functional_parent CHEBI:27612 ! hydantoin relationship: is_conjugate_base_of CHEBI:28297 ! hydantoin-5-propionic acid [Term] id: CHEBI:24628 name: imidazolidine-2,4-dione is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:24631 name: hydrazines def: "Hydrazine (diazane) and its hydrocarbyl derivatives." [] synonym: "hydrazines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:24632 name: hydrocarbon def: "A compound consisting of carbon and hydrogen only." [] synonym: "hidrocarburo" RELATED [IUPAC:] synonym: "hidrocarburos" RELATED [IUPAC:] synonym: "hydrocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrocarbure" RELATED [IUPAC:] synonym: "Kohlenwasserstoff" RELATED [ChEBI:] synonym: "Kohlenwasserstoffe" RELATED [ChEBI:] is_a: CHEBI:33245 ! organic fundamental parent [Term] id: CHEBI:24636 name: proton def: "Nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u." [] synonym: "(1)1H(+)" RELATED [IUPAC:] synonym: "(1)H(+)" RELATED [IUPAC:] synonym: "[1H+]" RELATED SMILES [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "InChI=1/p+1/i/hH/fH/q+1/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-VJTAWYTBGS" RELATED InChIKey [ChEBI:] synonym: "p" RELATED [IUPAC:] synonym: "p(+)" RELATED [IUPAC:] synonym: "protium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "proton" EXACT [ChEBI:] synonym: "proton" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:C00080 "KEGG COMPOUND" xref: ChemIDplus:12408-02-5 "CAS Registry Number" xref: NIST Chemistry WebBook:12408-02-5 "CAS Registry Number" is_a: CHEBI:15378 ! hydron is_a: CHEBI:33253 ! nucleon [Term] id: CHEBI:24640 name: uranyl hydrogenphosphate def: "An inorganic phosphate that has formula HO6PU." [] synonym: "dioxido[phosphato(2-)-kappa(2)O,O']uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidouranium(2+) hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxouranium(2+) hydrogenphosphate" RELATED [IUPAC:] synonym: "HO6PU" RELATED FORMULA [ChEBI:] synonym: "hydrogen uranyl phosphate" RELATED [UM-BBD:] synonym: "InChI=1/H3O4P.2O.U/c1-5(2,3)4;;;/h(H3,1,2,3,4);;;/q;;;+2/p-2/fHO4P.2O.U/h1H;;;/q-2;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QKRQKXFTLBQFGH-XGJMVPMLCU" RELATED InChIKey [ChEBI:] synonym: "OP1(=O)O[U](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "UO2HPO4" RELATED [IUPAC:] xref: ChemIDplus:18433-48-2 "CAS Registry Number" xref: Gmelin:154370 "Gmelin Registry Number" xref: Gmelin:195994 "Gmelin Registry Number" xref: UM-BBD:c0730 "UM-BBD compID" is_a: CHEBI:24838 ! inorganic phosphate is_a: CHEBI:37587 ! uranium coordination entity relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:24644 name: HPETE def: "Mono-hydroperoxy (e)icosatetraenoic acids (HPETEs) are the primary products of lipoxygenase-catalysed oxygenation of arachidonic acid." [] synonym: "HPETEs" RELATED [ChEBI:] synonym: "Mono-hydroperoxy icosatetraenoic acids" RELATED [ChEBI:] is_a: CHEBI:23899 ! icosanoid [Term] id: CHEBI:24646 name: hydroquinones def: "Benzenediol compounds having the hydroxy substituents in the 1- and 4-positions." [] is_a: CHEBI:33570 ! benzenediols [Term] id: CHEBI:24648 name: hydroxamate is_a: CHEBI:24650 ! hydroxamic acid [Term] id: CHEBI:24650 name: hydroxamic acid def: "A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and hydrocarbyl derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides." [] synonym: "hydroxamic acids" RELATED [ChEBI:] synonym: "hydroxamic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:24651 name: hydroxides def: "Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-))." [] is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:33608 ! hydrogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:43176 ! hydroxy group [Term] id: CHEBI:24654 name: hydroxy fatty acid def: "Any fatty acid containing -OH as an additional functional group. Hydroxy fatty acids play various biological roles, and levels are decreased in psoriasis." [] synonym: "hydroxy fatty acids" RELATED [LIPID MAPS:] xref: CiteXplore:18296335 "PubMed citation" xref: CiteXplore:6419288 "PubMed citation" xref: CiteXplore:8274032 "PubMed citation" xref: LIPID MAPS:LMFA0105 "LIPID MAPS class" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:24657 name: hydroxy-9-fluorenones is_a: CHEBI:24059 ! fluorenes [Term] id: CHEBI:24658 name: hydroxy-L-arginine synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22617 ! arginine derivative is_a: CHEBI:24662 ! hydroxy-amino acid [Term] id: CHEBI:24659 name: hydroxy-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:24661 name: hydroxy-L-lysine is_a: CHEBI:24662 ! hydroxy-amino acid is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:24662 name: hydroxy-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:24663 name: hydroxy-5beta-cholanic acid synonym: "hydroxy-5beta-cholanic acids" RELATED [ChEBI:] is_a: CHEBI:36248 ! 5beta-cholanic acids relationship: has_functional_parent CHEBI:36238 ! 5beta-cholanic acid [Term] id: CHEBI:24668 name: hydroxyacetophenone is_a: CHEBI:22187 ! acetophenones [Term] id: CHEBI:24669 name: hydroxy carboxylic acid synonym: "hydroxy carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:24673 name: hydroxybenzaldehyde synonym: "C7H6O2" RELATED FORMULA [ChEBI:] synonym: "formylphenol" RELATED [ChEBI:] synonym: "hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:28777-87-9 "CAS Registry Number" is_a: CHEBI:22698 ! benzaldehydes [Term] id: CHEBI:24675 name: hydroxybenzoate def: "Any benzoic acid derivative carrying a single carboxylate group and at least one hydroxy substituent." [] synonym: "hydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion [Term] id: CHEBI:24676 name: hydroxybenzoic acids is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:24677 name: hydroxybenzophenone def: "Any benzophenone into which is substituted one or more hydroxy groups." [] is_a: CHEBI:22726 ! benzophenones [Term] id: CHEBI:24678 name: hydroxybenzoyl-CoA is_a: CHEBI:22736 ! benzoyl-CoAs [Term] id: CHEBI:24679 name: hydroxybenzyl alcohol is_a: CHEBI:22743 ! benzyl alcohols [Term] id: CHEBI:24680 name: hydroxybiphenyl is_a: CHEBI:24681 ! hydroxybiphenyls [Term] id: CHEBI:24681 name: hydroxybiphenyls is_a: CHEBI:22888 ! biphenyls [Term] id: CHEBI:24682 name: hydroxybutanal is_a: CHEBI:22939 ! butanals [Term] id: CHEBI:24684 name: hydroxybutyric acid synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24654 ! hydroxy fatty acid [Term] id: CHEBI:24685 name: hydroxybutanoyl-CoA is_a: CHEBI:22954 ! butanoyl-CoA [Term] id: CHEBI:24688 name: monohydroxycinnamic acid synonym: "monohydroxycinnamic acids" RELATED [ChEBI:] is_a: CHEBI:24689 ! hydroxycinnamic acid [Term] id: CHEBI:24689 name: hydroxycinnamic acid synonym: "hydroxycinnamic acids" RELATED [ChEBI:] is_a: CHEBI:23252 ! cinnamic acids [Term] id: CHEBI:2469 name: adefovir is_a: CHEBI:36711 ! phosphoethanolamine relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:24690 name: hydroxycinnamoyl-CoAs is_a: CHEBI:23253 ! cinnamoyl-CoAs [Term] id: CHEBI:24693 name: hydroxycyclohexanone is_a: CHEBI:23482 ! cyclohexanones [Term] id: CHEBI:24697 name: hydroxyflavanone synonym: "hydroxyflavanone" EXACT [ChEBI:] synonym: "hydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:28863 ! flavanones [Term] id: CHEBI:24698 name: hydroxyflavone synonym: "hydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24043 ! flavones [Term] id: CHEBI:24699 name: hydroxyfluorenes is_a: CHEBI:24059 ! fluorenes [Term] id: CHEBI:24702 name: hydroxyindole synonym: "hydroxyindoles" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:24704 name: hydroxykynurenamine is_a: CHEBI:24705 ! hydroxykynurenamines [Term] id: CHEBI:24705 name: hydroxykynurenamines is_a: CHEBI:24990 ! kynurenamines [Term] id: CHEBI:24709 name: hydroxylamines def: "Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives." [] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:24712 name: hydroxymethyl group synonym: "-CH3-OH" RELATED [IUPAC:] synonym: "CH3O" RELATED FORMULA [ChEBI:] synonym: "hydroxymethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "serine side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain relationship: is_substituent_group_from CHEBI:17790 ! methanol [Term] id: CHEBI:24720 name: (hydroxymethyl)(methyl)silanediol def: "An organosilanediol that has formula C2H8O3Si." [] synonym: "(hydroxymethyl)(methyl)silanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8O3Si" RELATED FORMULA [ChEBI:] synonym: "C[Si](O)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8O3Si/c1-6(4,5)2-3/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WDZZBNDDWHASBC-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0572 "UM-BBD compID" is_a: CHEBI:26673 ! organosilanediol [Term] id: CHEBI:24721 name: hydroxymethylnaphthalene is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:24722 name: hydroxymethylnitramine def: "A nitramine that has formula CH4N2O3." [] synonym: "(nitroamino)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH4N2O3/c4-1-2-3(5)6/h2,4H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JEXGCOGOSZPCEK-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "OCNN(=O)=O" RELATED SMILES [ChEBI:] xref: UM-BBD:c0645 "UM-BBD compID" is_a: CHEBI:25543 ! nitramine [Term] id: CHEBI:24725 name: (hydroxymethyl)silanetriol def: "An organosilanetriol that has formula CH6O4Si." [] synonym: "(hydroxymethyl)silanetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "CH6O4Si" RELATED FORMULA [ChEBI:] synonym: "hydroxymethylsilanetriol" RELATED [UM-BBD:] synonym: "InChI=1/CH6O4Si/c2-1-6(3,4)5/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AJBXXAZBWHWHER-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "OC[Si](O)(O)O" RELATED SMILES [ChEBI:] xref: UM-BBD:c0575 "UM-BBD compID" is_a: CHEBI:26674 ! organosilanetriol [Term] id: CHEBI:24727 name: hydroxynaphthalene is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:24729 name: 6-hydroxynicotine alt_id: CHEBI:213212 synonym: "5-(1-methylpyrrolidin-2-yl)pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "CN1CCCC1c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-NDKGDYFDCD" RELATED InChIKey [ChEBI:] xref: Beilstein:880718 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18723 ! nicotine [Term] id: CHEBI:24730 name: hydroxynitrile is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:24731 name: hydroxyphenylacetaldehyde oxime is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:24734 name: hydroxyphenylalanine is_a: CHEBI:24662 ! hydroxy-amino acid is_a: CHEBI:25985 ! phenylalanine derivative [Term] id: CHEBI:24741 name: hydroxyproline is_a: CHEBI:24662 ! hydroxy-amino acid is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46773 ! hydroxypyrrolidine [Term] id: CHEBI:24744 name: 2-hydroxypropyl-CoM def: "A S-substituted coenzyme M that has formula C5H12O4S2." [] synonym: "2-[(2-hydroxypropyl)sulfanyl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O4S2" RELATED FORMULA [ChEBI:] synonym: "CC(O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-QDQILVOLCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:23356 ! S-substituted coenzyme M [Term] id: CHEBI:24745 name: hydroxypyridine synonym: "hydroxypyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:24750 name: hydroxystreptomycin relationship: has_functional_parent CHEBI:17076 ! streptomycin [Term] id: CHEBI:24751 name: hydroxytoluene is_a: CHEBI:27024 ! toluenes [Term] id: CHEBI:24753 name: hygromycin synonym: "hygromycins" RELATED [ChEBI:] is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:24757 name: hypochlorous acid def: "A weak, unstable acid with formula HOCl, which is the active form of chlorine in water." [] synonym: "[ClOH]" RELATED [IUPAC:] synonym: "Chlor(I)-saeure" RELATED [ChEBI:] synonym: "chloranol" EXACT IUPAC_NAME [IUPAC:] synonym: "ClHO" RELATED FORMULA [ChEBI:] synonym: "HClO" RELATED [IUPAC:] synonym: "HOCl" RELATED [IUPAC:] synonym: "hydroxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypochloric acid" RELATED [ChEBI:] synonym: "hypochlorige Saeure" RELATED [ChEBI:] synonym: "hypochlorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClHO/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWPPOHNGKGFGJK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "OCl" RELATED SMILES [ChEBI:] xref: ChemIDplus:7790-92-3 "CAS Registry Number" xref: CiteXplore:15589368 "PubMed citation" xref: Gmelin:688 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7790-92-3 "CAS Registry Number" is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33426 ! chlorine oxoacid relationship: is_conjugate_acid_of CHEBI:29222 ! hypochlorite [Term] id: CHEBI:24758 name: hyponitrite is_a: CHEBI:25567 ! nitrous acid [Term] id: CHEBI:24759 name: hypophosphite is_a: CHEBI:29031 ! phosphinic acid [Term] id: CHEBI:24765 name: idaric acid synonym: "C6H10O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:33873 ! idaric acids relationship: is_conjugate_acid_of CHEBI:35384 ! idarate(1-) [Term] id: CHEBI:24766 name: iditol synonym: "C6H14O6" RELATED FORMULA [ChEBI:] synonym: "Idit" RELATED [ChEBI:] synonym: "iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] xref: Beilstein:1721910 "Beilstein Registry Number" is_a: CHEBI:24583 ! hexitol [Term] id: CHEBI:24768 name: iduronates is_a: CHEBI:24591 ! hexuronate [Term] id: CHEBI:24769 name: iduronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33897 ! iduronic acids relationship: is_conjugate_acid_of CHEBI:33820 ! iduronate [Term] id: CHEBI:24770 name: iduronosyl group is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:24773 name: 3-(imidazol-5-yl)lactate synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N2O3" RELATED FORMULA [ChEBI:] synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/fC6H7N2O3/h8H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZFBYCNAVEFLC-MJIXWHMQCZ" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1cnc[nH]1)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C05568 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 ! lactate relationship: is_conjugate_base_of CHEBI:27487 ! 3-(imidazol-5-yl)lactic acid [Term] id: CHEBI:24779 name: imidazolylacetaldehyde synonym: "imidazolylacetaldehydes" RELATED [ChEBI:] is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:24780 name: imidazoles def: "Five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3; or any of its derivatives." [] is_a: CHEBI:23677 ! diazole [Term] id: CHEBI:24781 name: imidazolinone is_a: CHEBI:20432 ! imidazolone is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:24782 name: imide def: "Diacyl derivatives of ammonia or primary amines, especially those cyclic compounds derived from diacids. In additive nomenclature, in which imide is analogous to oxide, the term is used to name compounds of the type R3Y(+)-N(-)R (Y = N, P) and R2Z(+)-N(-)R (Z = O, S, Se, Te), which are the products of formal attachment of an RN= group to N, P, O, S, Se, Te. The term is also used for salts having the anion RN(2-)." [] synonym: "imide" EXACT [ChEBI:] synonym: "imides" RELATED [ChEBI:] is_a: CHEBI:33257 ! secondary amide is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:24783 name: imine def: "Compounds having the structure RN=CR2 (R = H, hydrocarbyl). Thus analogues of aldehydes or ketones, having NR doubly bonded to carbon; aldimines have the structure RCH=NR, ketimines have the structure R'2C=NR (where R' is not H). Imines include azomethines and Schiff bases. Imine is used as a suffix in systematic nomenclature to denote the C=NH group excluding the carbon atom." [] synonym: "[*]\\C([*])=N\\[*]" RELATED SMILES [ChEBI:] synonym: "imine" EXACT [ChEBI:] synonym: "imines" RELATED [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:24785 name: iminodiacetate is_a: CHEBI:24786 ! iminodiacetic acid [Term] id: CHEBI:24786 name: iminodiacetic acid is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:24789 name: indanones is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:2479 name: adenosylcobinamide guanosyl diphosphate def: "A guanosine 5'-phosphate that has formula C68H97CoN21O21P2." [] synonym: "[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co+]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "Adenosine-GDP-cobinamide" RELATED [KEGG COMPOUND:] synonym: "adenosylcobinamide-GDP" RELATED [UniProt:] synonym: "Adenosylcobinamide-GDP" RELATED [KEGG COMPOUND:] synonym: "C68H97CoN21O21P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1/fC58H85N16O18P2.C10H12N5O3.Co/h66,72,85,87H,59-65H2;11H2;/q-1;;m/b34-19-,47-26-,48-27-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IQTYKHRKNGVJEO-BGRCLFTLDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06510 "KEGG COMPOUND" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:37121 ! guanosine 5'-phosphate [Term] id: CHEBI:24793 name: indoledione synonym: "C8H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24829 ! indolones [Term] id: CHEBI:24796 name: indolylmethylglucosinolate synonym: "indole glucosinolates" RELATED [ChEBI:] synonym: "indolyl glucosinolate" RELATED [ChEBI:] synonym: "indolylglucosinolate" RELATED [ChEBI:] synonym: "indolylmethyl glucosinolate" RELATED [ChEBI:] synonym: "indolylmethylglucosinolate" EXACT [ChEBI:] synonym: "indolylmethylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 ! glucosinolate [Term] id: CHEBI:24797 name: indole phytoalexin synonym: "indole phytoalexins" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles relationship: has_role CHEBI:26115 ! phytoalexin [Term] id: CHEBI:2480 name: adenosylcobinamide synonym: "5'-deoxy-5'-adenosylcobinamide" RELATED [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "Adenosyl cobinamide" RELATED [KEGG COMPOUND:] synonym: "C58H84CoN16O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1/fC48H72N11O8.C10H12N5O3.Co/h55H,49-54H2;11H2;/q-1;;m/b31-19-,41-24-,42-25-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=KQXSPGAEBZWHMC-JHXFDDNGDO" RELATED InChIKey [ChEBI:] xref: Beilstein:9471192 "Beilstein Registry Number" xref: KEGG COMPOUND:C06508 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28956 ! cobinamide [Term] id: CHEBI:24803 name: indole-3-acetic acids is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:24809 name: indole-3-carboxylic acid def: "An indol-3-yl carboxylic acid that has formula C9H7NO2." [] synonym: "1H-indole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KMAKOBLIOCQGJP-WXRBYKJCCT" RELATED InChIKey [ChEBI:] synonym: "indole-3-carboxylic acid" EXACT [ChemIDplus:] synonym: "OC(=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:129435 "Beilstein Registry Number" xref: ChemIDplus:771-50-6 "CAS Registry Number" xref: Gmelin:1875411 "Gmelin Registry Number" is_a: CHEBI:24810 ! indol-3-yl carboxylic acid [Term] id: CHEBI:2481 name: adenosylcobinamide phosphate def: "A O-phosphocorrinoid that has formula C58H85CoN16O14P." [] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "Adenosyl cobinamide phosphate" RELATED [KEGG COMPOUND:] synonym: "C58H85CoN16O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1/fC48H73N11O11P.C10H12N5O3.Co/h55,67-68H,49-54H2;11H2;/q-1;;m/b31-19-,41-24-,42-25-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MQCMBMUJJHSGIF-SKNKXFGHDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06509 "KEGG COMPOUND" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:37466 ! O-phosphocorrinoid relationship: has_functional_parent CHEBI:28956 ! cobinamide relationship: is_conjugate_acid_of CHEBI:58502 ! adenosylcobinamide phosphate(1-) [Term] id: CHEBI:24810 name: indol-3-yl carboxylic acid synonym: "indol-3-yl carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:46867 ! indolyl carboxylic acid [Term] id: CHEBI:248115 name: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide alt_id: CHEBI:40157 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_functional_parent CHEBI:29368 ! sulfamide [Term] id: CHEBI:24813 name: 3-(indol-3-yl)lactic acid alt_id: CHEBI:620937 def: "An indol-3-yl carboxylic acid that has formula C11H11NO3." [] synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Indol-3-yl)lactic acid" EXACT [ChemIDplus:] synonym: "alpha-Hydroxy-1H-indole-3-propanoic acid" RELATED [ChemIDplus:] synonym: "C11H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-YHMJCDSICE" RELATED InChIKey [ChEBI:] synonym: "indole-3-lactic acid" RELATED [ChEBI:] synonym: "OC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:86202 "Beilstein Registry Number" xref: ChemIDplus:1821-52-9 "CAS Registry Number" xref: KEGG COMPOUND:C02043 "KEGG COMPOUND" is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:17282 ! 3-(indol-3-yl)lactate [Term] id: CHEBI:24814 name: indole-3-methanol alt_id: CHEBI:353232 def: "An indolyl alcohol that has formula C9H9NO." [] synonym: "1H-indol-3-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxymethylindole" RELATED [ChemIDplus:] synonym: "3-indolylcarbinol" RELATED [ChemIDplus:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVYPNXXAYMYVSP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "indole-3-carbinol" RELATED [ChemIDplus:] synonym: "indole-3-methanol" EXACT [ChemIDplus:] synonym: "OCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:121323 "Beilstein Registry Number" xref: ChemIDplus:700-06-1 "CAS Registry Number" xref: Gmelin:1603301 "Gmelin Registry Number" is_a: CHEBI:38467 ! indolyl alcohol [Term] id: CHEBI:2482 name: adenosylcob(III)yrinic acid a,c-diamide def: "A cobalt corrinoid that has formula C55H73CoN11O15." [] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Adenosyl cobyrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Adenosyl cobyrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Adenosylcob(III)yrinic acid a,c-diamide" EXACT [KEGG COMPOUND:] synonym: "Adenosylcobyrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "C55H73CoN11O15" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1/fC45H61N6O12.C10H12N5O3.Co/h54,56,58,60,62H,46-47H2;11H2;/q-1;;m/b28-18-,38-21-,39-22-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OCNLJCZKGHKJGF-USHFNDLTDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06506 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid relationship: has_functional_parent CHEBI:48034 ! cob(III)yrinic acid a,c diamide relationship: is_conjugate_acid_of CHEBI:58503 ! adenosylcob(III)yrinate a,c-diamide(4-) [Term] id: CHEBI:24820 name: indole-aspartic acid conjugate synonym: "indole-aspartic acid conjugates" RELATED [ChEBI:] is_a: CHEBI:22661 ! aspartic acid derivative is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:24821 name: indolyl carbohydrate synonym: "indolyl carbohydrates" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:24822 name: indole-lysine conjugate synonym: "indole-lysine conjugates" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:24823 name: indoleacetaldehyde synonym: "indoleacetaldehydes" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:24828 name: indoles def: "Compounds containing an indole skeleton." [] is_a: CHEBI:22728 ! benzopyrrole [Term] id: CHEBI:24829 name: indolones is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:2483 name: adenosylcobyric acid def: "A cobalt corrinoid that has formula C55H77CoN15O11." [] synonym: "5'-deoxy-5'-adenosylcobyric acid" RELATED [JCBN:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "Adenosyl cobyrinate hexaamide" RELATED [KEGG COMPOUND:] synonym: "Adenosylcobyric acid" EXACT [KEGG COMPOUND:] synonym: "adenosylcobyric acid" EXACT [UniProt:] synonym: "C55H77CoN15O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1/fC45H65N10O8.C10H12N5O3.Co/h62H,46-51H2;11H2;/q-1;;m/b28-18-,38-21-,39-22-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=AXZSUSWNAXMBBB-YSOKXOOMDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06507 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid relationship: has_functional_parent CHEBI:23345 ! cobyric acid relationship: is_conjugate_acid_of CHEBI:58504 ! adenosylcobyrate [Term] id: CHEBI:24833 name: oxoacid def: "A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] synonym: "oxacids" RELATED [ChEBI:] synonym: "oxiacids" RELATED [ChEBI:] synonym: "oxo acid" RELATED [ChEBI:] synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC:] synonym: "oxy-acids" RELATED [ChEBI:] synonym: "oxyacids" RELATED [ChEBI:] is_a: CHEBI:24651 ! hydroxides relationship: has_role CHEBI:39141 ! Bronsted acid [Term] id: CHEBI:24834 name: inorganic anion synonym: "inorganic anions" RELATED [ChEBI:] is_a: CHEBI:22563 ! anion is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:24835 name: inorganic molecular entity def: "A molecular entity that contains no carbon." [] synonym: "anorganische Verbindungen" RELATED [ChEBI:] synonym: "inorganic compounds" RELATED [ChEBI:] synonym: "inorganic entity" RELATED [ChEBI:] synonym: "inorganic molecular entities" RELATED [ChEBI:] synonym: "inorganics" RELATED [ChEBI:] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:24836 name: inorganic oxide synonym: "inorganic oxides" RELATED [ChEBI:] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:25741 ! oxide [Term] id: CHEBI:24837 name: inorganic peroxide def: "Compounds of structure ROOR' in which R and R' are inorganic groups." [] synonym: "inorganic peroxide" EXACT [ChEBI:] synonym: "inorganic peroxides" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:25940 ! peroxides [Term] id: CHEBI:24838 name: inorganic phosphate is_a: CHEBI:26020 ! phosphate is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:24839 name: inorganic salt synonym: "anorganisches Salz" RELATED [ChEBI:] synonym: "inorganic salts" RELATED [ChEBI:] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:24866 ! salt [Term] id: CHEBI:24840 name: inorganic sulfate salt synonym: "inorganic sulfate salts" RELATED [ChEBI:] synonym: "inorganic sulfates" RELATED [ChEBI:] is_a: CHEBI:35175 ! sulfate salt [Term] id: CHEBI:24843 name: inosine phosphate synonym: "inosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:24844 name: inosines is_a: CHEBI:26399 ! purine ribonucleoside [Term] id: CHEBI:24845 name: 5'-inosinyl group synonym: "5'-inosinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N4O7P" RELATED FORMULA [ChEBI:] synonym: "inosinyl group" RELATED [ChEBI:] is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:24846 name: inositol phosphate synonym: "inositol phosphates" RELATED [ChEBI:] is_a: CHEBI:23450 ! cyclitol phosphate [Term] id: CHEBI:24847 name: ceramide phosphoinositol is_a: CHEBI:17761 ! ceramide is_a: CHEBI:35786 ! phosphosphingolipid [Term] id: CHEBI:24848 name: inositol alt_id: CHEBI:130715 def: "Any cyclohexane-1,2,3,4,5,6-hexol." [] synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "inositol" EXACT [IUBMB:] synonym: "inositols" EXACT IUPAC_NAME [IUPAC:] synonym: "inositols" RELATED [ChEBI:] synonym: "OC1C(O)C(O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:37206 ! hexol [Term] id: CHEBI:24849 name: inosyl group def: "An inosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of inosine." [] synonym: "C10H11N4O4" RELATED FORMULA [ChEBI:] synonym: "inosyl" RELATED [ChEBI:] synonym: "inosyl group" EXACT [ChEBI:] synonym: "inosyl groups" RELATED [ChEBI:] is_a: CHEBI:33494 ! nucleosidyl group [Term] id: CHEBI:2485 name: adenylyl selenate synonym: "InChI=1/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h18,20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XCADVMZZFPIERR-WERBRLDPDL" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_part CHEBI:29923 ! selenono group [Term] id: CHEBI:24850 name: insect attractant is_a: CHEBI:26645 ! semiochemical [Term] id: CHEBI:24851 name: insect growth regulator is_a: CHEBI:24852 ! insecticide is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:24852 name: insecticide def: "A substance used to destroy pests of the class Insecta." [] synonym: "insecticides" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:24853 name: intercalator def: "A role played by a chemical agent which exhibits the capability of occupying space between DNA base pairs due to particular properties in size, shape and charge. Intercalation of chemical compounds in DNA helix can result in replication errors (shift, mutation) or DNA damages." [] synonym: "agente intercalante" RELATED [ChEBI:] synonym: "intercalating agent" RELATED [ChEBI:] synonym: "intercalating agents" RELATED [ChEBI:] synonym: "intercalating ligands" RELATED [ChEBI:] synonym: "intercalators" RELATED [ChEBI:] is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:24856 name: iodates is_a: CHEBI:24857 ! iodic acid [Term] id: CHEBI:24857 name: iodic acid def: "An iodine oxoacid that has formula HIO3." [] synonym: "[H]OI(=O)=O" RELATED SMILES [ChEBI:] synonym: "[IO2(OH)]" RELATED [IUPAC:] synonym: "HIO3" RELATED [IUPAC:] synonym: "HIO3" RELATED FORMULA [ChEBI:] synonym: "HOIO2" RELATED [IUPAC:] synonym: "hydrogen trioxoiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(5)-iodanedione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HIO3/c2-1(3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICIWUVCWSCSTAQ-QEZKKOIZCL" RELATED InChIKey [ChEBI:] synonym: "iodic acid" EXACT [IUPAC:] synonym: "Iodsaeure" RELATED [ChEBI:] synonym: "trioxoiodic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7782-68-5 "CAS Registry Number" xref: Gmelin:25646 "Gmelin Registry Number" is_a: CHEBI:33428 ! iodine oxoacid relationship: is_conjugate_acid_of CHEBI:29226 ! iodate [Term] id: CHEBI:24858 name: iodide salt synonym: "iodide salts" RELATED [ChEBI:] synonym: "iodides" RELATED [ChEBI:] is_a: CHEBI:24860 ! iodine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:16382 ! iodide [Term] id: CHEBI:24859 name: iodine atom def: "Chemical element with relative atomic number 53." [] synonym: "53I" RELATED [IUPAC:] synonym: "[I]" RELATED SMILES [ChEBI:] synonym: "I" RELATED [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "InChI=1/I" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYVEMRRCGMTRW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Iod" RELATED [ChEBI:] synonym: "iode" RELATED [ChEBI:] synonym: "iodine" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine" RELATED [ChEBI:] synonym: "iodium" RELATED [ChEBI:] synonym: "J" RELATED [ChEBI:] synonym: "Jod" RELATED [ChEBI:] synonym: "yodo" RELATED [ChEBI:] xref: WebElements:I "WebElements" is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:24860 name: iodine molecular entity synonym: "iodine compounds" RELATED [ChEBI:] synonym: "iodine molecular entities" RELATED [ChEBI:] synonym: "iodine molecular entity" EXACT [ChEBI:] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:24859 ! iodine atom [Term] id: CHEBI:24862 name: iodoamino acid def: "An amino acid containing at least one iodo substituent." [] is_a: CHEBI:24470 ! haloamino acid is_a: CHEBI:37142 ! organoiodine compound [Term] id: CHEBI:24863 name: iodophenol synonym: "C6H5IO" RELATED FORMULA [ChEBI:] synonym: "iodophenol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38856 ! halophenol [Term] id: CHEBI:24864 name: iodothyronine is_a: CHEBI:24862 ! iodoamino acid relationship: has_functional_parent CHEBI:30661 ! thyronine [Term] id: CHEBI:24865 name: iodotyrosine is_a: CHEBI:24862 ! iodoamino acid is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:24866 name: salt def: "A salt is an assembly of cations and anions." [] synonym: "ionic compound" RELATED [ChEBI:] synonym: "ionic compounds" RELATED [ChEBI:] synonym: "sal" RELATED [ChEBI:] synonym: "sales" RELATED [ChEBI:] synonym: "salt" EXACT IUPAC_NAME [IUPAC:] synonym: "salts" RELATED [ChEBI:] synonym: "Salz" RELATED [ChEBI:] synonym: "Salze" RELATED [ChEBI:] synonym: "sel" RELATED [ChEBI:] synonym: "sels" RELATED [ChEBI:] is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:22563 ! anion relationship: has_part CHEBI:36916 ! cation [Term] id: CHEBI:24867 name: monoatomic ion synonym: "monoatomic ions" RELATED [ChEBI:] is_a: CHEBI:24870 ! ion is_a: CHEBI:33238 ! monoatomic entity [Term] id: CHEBI:24868 name: organic salt synonym: "organic salts" RELATED [ChEBI:] synonym: "organisches Salz" RELATED [ChEBI:] is_a: CHEBI:24866 ! salt [Term] id: CHEBI:24869 name: ionophore def: "A compound which can carry specific ions through membranes of cells or organelles." [] synonym: "ionophore" EXACT IUPAC_NAME [IUPAC:] synonym: "ionophores" RELATED [ChEBI:] is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:24870 name: ion def: "A molecular entity having a net electric charge." [] synonym: "ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Ion" EXACT [ChEBI:] synonym: "ion" EXACT [ChEBI:] synonym: "Ionen" RELATED [ChEBI:] synonym: "iones" RELATED [ChEBI:] synonym: "ions" RELATED [ChEBI:] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:24873 name: iron molecular entity synonym: "iron compounds" RELATED [ChEBI:] synonym: "iron molecular entities" RELATED [ChEBI:] synonym: "iron molecular entity" EXACT [ChEBI:] is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:18248 ! iron atom [Term] id: CHEBI:24874 name: iron ionophore is_a: CHEBI:24869 ! ionophore [Term] id: CHEBI:24875 name: iron cation synonym: "Fe" RELATED FORMULA [ChEBI:] synonym: "iron cation" EXACT IUPAC_NAME [IUPAC:] synonym: "iron cations" RELATED [ChEBI:] is_a: CHEBI:33515 ! transition element cation [Term] id: CHEBI:24880 name: isoaspartyl-amino acid is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:24897 name: isoindoles is_a: CHEBI:22728 ! benzopyrrole [Term] id: CHEBI:24898 name: isoleucine alt_id: CHEBI:165814 synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "Hile" RELATED [IUPAC:] synonym: "isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] xref: Beilstein:1721790 "Beilstein Registry Number" xref: ChemIDplus:443-79-8 "CAS Registry Number" xref: NIST Chemistry WebBook:443-79-8 "CAS Registry Number" is_a: CHEBI:38264 ! 2-amino-3-methylpentanoic acid relationship: has_part CHEBI:45557 ! sec-butyl group relationship: is_conjugate_acid_of CHEBI:32612 ! isoleucinate relationship: is_conjugate_base_of CHEBI:32613 ! isoleucinium [Term] id: CHEBI:24899 name: isoleucine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:2490 name: 6-oxohexanoic acid def: "A derivative of hexanoic acid carrying an oxo group at C-6." [] synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:] synonym: "6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PNPPVRALIYXJBW-FZOZFQFYCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCC=O" RELATED SMILES [ChEBI:] xref: Beilstein:1752422 "Beilstein Registry Number" xref: ChemIDplus:928-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C06102 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050015 "LIPID MAPS instance" is_a: CHEBI:35960 ! 6-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:18322 ! 6-oxohexanoate [Term] id: CHEBI:24909 name: hydrocarbyladenosine is_a: CHEBI:22260 ! adenosines [Term] id: CHEBI:24911 name: isopiperitenol def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)=CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OLAKPNFIICOONC-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "p-mentha-1,8-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2207765 "Beilstein Registry Number" is_a: CHEBI:25186 ! p-menthane monoterpenoid relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:24913 name: isoprenoid def: "Compounds formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." [] synonym: "isoprenoid" EXACT [ChEBI:] synonym: "isoprenoids" RELATED [ChEBI:] synonym: "isoprenoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMPR01 "LIPID MAPS class" is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:24921 name: isoquinoline alkaloid synonym: "isoquinoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:24922 ! isoquinolines [Term] id: CHEBI:24922 name: isoquinolines def: "A benzopyridine with the nitrogen of the pyridine moiety in position 2." [] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:24923 name: isoquinolinol synonym: "isoquinolinols" RELATED [ChEBI:] is_a: CHEBI:24922 ! isoquinolines [Term] id: CHEBI:24928 name: isothiocyanic acid def: "A hydracid that has formula CHNS." [] synonym: "[C(NH)S]" RELATED [IUPAC:] synonym: "azanediidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "HNCS" RELATED [IUPAC:] synonym: "imidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHNS/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRHBQAYDJPGGLF-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "isothiocyanic acid" EXACT [IUPAC:] synonym: "Isothiocyansaeure" RELATED [ChEBI:] synonym: "Isothiozyansaeure" RELATED [ChEBI:] synonym: "N=C=S" RELATED SMILES [ChEBI:] xref: Beilstein:1900391 "Beilstein Registry Number" xref: ChemIDplus:3129-90-6 "CAS Registry Number" xref: Gmelin:130289 "Gmelin Registry Number" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:18022 ! thiocyanate relationship: is_tautomer_of CHEBI:29200 ! thiocyanic acid [Term] id: CHEBI:24936 name: jasmonic acid conjugate is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_role CHEBI:24937 ! jasmonates [Term] id: CHEBI:24937 name: jasmonates is_a: CHEBI:26158 ! phytohormone [Term] id: CHEBI:24938 name: juvenile hormone I is_a: CHEBI:24943 ! juvenile hormone [Term] id: CHEBI:24939 name: juvenile hormone II is_a: CHEBI:24943 ! juvenile hormone [Term] id: CHEBI:24941 name: juvenile hormone antagonists is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:24942 name: juvenile hormone mimics is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:24943 name: juvenile hormone is_a: CHEBI:36757 ! farnesane sesquiterpenoid relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:24951 name: kanamycins is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:24956 name: keratan sulfate D-glucuronosyl-D-galactosyl-D-galactosyl-D-xylosyl-L-threonine is_a: CHEBI:35722 ! glycosaminoglycan sulfate relationship: has_functional_parent CHEBI:29057 ! keratan [Term] id: CHEBI:24957 name: keto-disaccharide is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:24960 name: ketoaldehyde is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:24961 name: ketoaldonate synonym: "ketoaldonate" EXACT [ChEBI:] synonym: "ketoaldonates" RELATED [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion [Term] id: CHEBI:24962 name: ketoaldonic acid phosphate synonym: "ketoaldonic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:24963 name: ketoaldonic acid def: "Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group." [] synonym: "ketoaldonic acid" EXACT [ChEBI:] synonym: "ketoaldonic acids" RELATED [ChEBI:] is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:24964 name: deoxyketohexose phosphate synonym: "deoxyketohexose phosphates" RELATED [ChEBI:] synonym: "ketodeoxyhexose phosphate" RELATED [ChEBI:] is_a: CHEBI:23639 ! deoxy sugar is_a: CHEBI:24972 ! ketohexose phosphate [Term] id: CHEBI:24965 name: deoxyketohexose synonym: "deoxyketohexose" EXACT [ChEBI:] synonym: "deoxyketohexoses" RELATED [ChEBI:] synonym: "ketodeoxyhexose" RELATED [ChEBI:] synonym: "ketodeoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23639 ! deoxy sugar is_a: CHEBI:24973 ! ketohexose [Term] id: CHEBI:24970 name: ketohexose bisphosphate synonym: "ketohexose bisphosphate" EXACT [ChEBI:] synonym: "ketohexose bisphosphates" RELATED [ChEBI:] is_a: CHEBI:24972 ! ketohexose phosphate [Term] id: CHEBI:24971 name: ketohexose monophosphate synonym: "ketohexose monophosphate" EXACT [ChEBI:] synonym: "ketohexose monophosphates" RELATED [ChEBI:] is_a: CHEBI:24972 ! ketohexose phosphate [Term] id: CHEBI:24972 name: ketohexose phosphate synonym: "ketohexose phosphate" EXACT [ChEBI:] synonym: "ketohexose phosphates" RELATED [ChEBI:] is_a: CHEBI:35132 ! ketose phosphate is_a: CHEBI:47878 ! hexose phosphate [Term] id: CHEBI:24973 name: ketohexose def: "A heptose with a (potential) ketone group at the 2-position." [] synonym: "ketohexose" EXACT [ChEBI:] synonym: "ketohexoses" RELATED [ChEBI:] is_a: CHEBI:18133 ! hexose is_a: CHEBI:24978 ! ketose [Term] id: CHEBI:24975 name: ketooctose def: "A ketooctose is a ketone-containing octose." [] synonym: "ketooctose" EXACT [ChEBI:] synonym: "ketooctoses" RELATED [ChEBI:] is_a: CHEBI:24978 ! ketose is_a: CHEBI:25656 ! octose [Term] id: CHEBI:24976 name: ketopentose phosphate synonym: "ketopentose phosphate" EXACT [ChEBI:] synonym: "ketopentose phosphates" RELATED [ChEBI:] is_a: CHEBI:35132 ! ketose phosphate [Term] id: CHEBI:24977 name: ketopentose def: "A pentose having a single ketone group at the 2-position." [] synonym: "ketopentose" EXACT [ChEBI:] synonym: "ketopentoses" RELATED [ChEBI:] is_a: CHEBI:24978 ! ketose is_a: CHEBI:25901 ! pentose [Term] id: CHEBI:24978 name: ketose def: "Ketonic parent sugars (polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms) and their intramolecular hemiacetals. The oxo group is usually at C-2." [] synonym: "ketose" EXACT [ChEBI:] synonym: "ketoses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:24980 name: ketotetrose phosphate synonym: "ketotetrose phosphate" EXACT [ChEBI:] synonym: "ketotetrose phosphates" RELATED [ChEBI:] is_a: CHEBI:35132 ! ketose phosphate [Term] id: CHEBI:24981 name: ketotetrose def: "A tetrose having a single ketone group at the 2-position." [] synonym: "ketotetrose" EXACT [ChEBI:] synonym: "ketotetroses" RELATED [ChEBI:] is_a: CHEBI:24978 ! ketose is_a: CHEBI:26938 ! tetrose [Term] id: CHEBI:24982 name: ketotriose def: "Any ketone-containing triose." [] synonym: "ketotriose" EXACT [ChEBI:] synonym: "ketotrioses" RELATED [ChEBI:] is_a: CHEBI:24978 ! ketose is_a: CHEBI:27137 ! triose [Term] id: CHEBI:24983 name: ketoxime def: "Oximes of ketones R2C=NOH (where R =/= H)." [] synonym: "ketoxime" EXACT [IUPAC:] synonym: "ketoximes" RELATED [ChEBI:] synonym: "ketoximes" EXACT IUPAC_NAME [IUPAC:] synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25750 ! oxime [Term] id: CHEBI:24989 name: kynurenamine is_a: CHEBI:24990 ! kynurenamines [Term] id: CHEBI:24990 name: kynurenamines is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:24993 name: laballenic acid def: "An allenic fatty acid that has formula C18H32O2." [] synonym: "5,6-octadecadienoic acid" RELATED [LIPID MAPS:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC=C=CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJXBVWHSBEPDQ-LILDFLRNCN" RELATED InChIKey [ChEBI:] synonym: "Laballensaeure" RELATED [ChEBI:] synonym: "octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1911935 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030320 "LIPID MAPS instance" is_a: CHEBI:22355 ! allenic fatty acid is_a: CHEBI:25627 ! octadecadienoic acid [Term] id: CHEBI:24995 name: lactam def: "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] synonym: "lactam" EXACT [IUPAC:] synonym: "lactams" RELATED [ChEBI:] synonym: "lactams" EXACT IUPAC_NAME [IUPAC:] synonym: "Laktam" RELATED [ChEBI:] synonym: "Laktame" RELATED [ChEBI:] is_a: CHEBI:23443 ! cyclic amide is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:24996 name: lactate def: "A hydroxy monocarboxylic acid anion that has formula C3H5O3." [] synonym: "2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxypropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "2-hydroxypropionate" RELATED [ChemIDplus:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/fC3H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-HXXTUCMACT" RELATED InChIKey [ChEBI:] synonym: "MeCH(OH)CO2 anion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3587719 "Beilstein Registry Number" xref: ChEBI:C01432 "KEGG COMPOUND" xref: ChemIDplus:113-21-3 "CAS Registry Number" xref: Gmelin:240074 "Gmelin Registry Number" xref: NIST Chemistry WebBook:113-21-3 "CAS Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:28358 ! lactic acid [Term] id: CHEBI:24997 name: lactate salt is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:249982 name: FPL64176 alt_id: CHEBI:34753 synonym: "COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MDMWHKZANMNXTF-UHFFFAOYAV" RELATED InChIKey [ChEBI:] is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:25 name: (+)-iridodial def: "An iridodial that has formula C10H16O2." [] synonym: "(+)-Iridodial" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,5R)-2-methyl-5-[(1R)-1-methyl-2-oxoethyl]cyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O" RELATED SMILES [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMCYXRFNNOPPPR-AXTSPUMRBC" RELATED InChIKey [ChEBI:] xref: Beilstein:4377783 "Beilstein Registry Number" xref: ChemIDplus:550-45-8 "CAS Registry Number" xref: KEGG COMPOUND:550-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C09785 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102070011 "LIPID MAPS instance" is_a: CHEBI:5964 ! iridodial [Term] id: CHEBI:25000 name: lactone def: "A cyclic ester of a hydroxy carboxylic acid, containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] synonym: "Lacton" RELATED [ChEBI:] synonym: "lactona" RELATED [IUPAC:] synonym: "lactonas" RELATED [IUPAC:] synonym: "lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "lactones" EXACT IUPAC_NAME [IUPAC:] synonym: "Lakton" RELATED [ChEBI:] synonym: "Laktone" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35701 ! ester is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:25001 name: lactosamine def: "A member of the lactosamines that has formula C12H23NO10." [] synonym: "2-Amino-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucose" RELATED [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23NO10" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C12H23NO10/c13-4(1-14)7(18)11(5(17)2-15)23-12-10(21)9(20)8(19)6(3-16)22-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LAVNEPYDFKGEOD-JVCRWLNRBB" RELATED InChIKey [ChEBI:] synonym: "LacN" RELATED [JCBN:] xref: ChemIDplus:13000-25-4 "CAS Registry Number" is_a: CHEBI:25002 ! lactosamines [Term] id: CHEBI:25002 name: lactosamines is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:25004 name: lactose phosphate synonym: "lactose phosphates" RELATED [ChEBI:] is_a: CHEBI:23843 ! disaccharide phosphate [Term] id: CHEBI:25013 name: lanthionine is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:25016 name: lead atom def: "A carbon group element atom that has formula Pb." [] synonym: "82Pb" RELATED [IUPAC:] synonym: "[Pb]" RELATED SMILES [ChEBI:] synonym: "Blei" RELATED [ChEBI:] synonym: "InChI=1/Pb" RELATED InChI [ChEBI:] synonym: "InChIKey=WABPQHHGFIMREM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "lead" EXACT IUPAC_NAME [IUPAC:] synonym: "lead" RELATED [ChEBI:] synonym: "Pb" RELATED [IUPAC:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "plomb" RELATED [ChEBI:] synonym: "plomo" RELATED [ChEBI:] synonym: "plumbum" RELATED [IUPAC:] xref: ChEBI:C06696 "KEGG COMPOUND" xref: WebElements:Pb "WebElements" is_a: CHEBI:33306 ! carbon group element atom is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:25017 name: leucine alt_id: CHEBI:165913 def: "A branched chain amino acid that has formula C6H13NO2." [] synonym: "2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Hleu" RELATED [IUPAC:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-FZOZFQFYCT" RELATED InChIKey [ChEBI:] synonym: "Leucin" RELATED [ChEBI:] synonym: "leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "Leuzin" RELATED [ChEBI:] xref: Beilstein:636005 "Beilstein Registry Number" xref: ChemIDplus:328-39-2 "CAS Registry Number" xref: Gmelin:50203 "Gmelin Registry Number" xref: NIST Chemistry WebBook:328-39-2 "CAS Registry Number" is_a: CHEBI:22918 ! branched chain amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:30356 ! isobutyl group relationship: is_conjugate_acid_of CHEBI:32627 ! leucinate relationship: is_conjugate_base_of CHEBI:32628 ! leucinium [Term] id: CHEBI:25018 name: L-leucine derivative is_a: CHEBI:47003 ! leucine derivative relationship: has_functional_parent CHEBI:15603 ! L-leucine [Term] id: CHEBI:25022 name: leucomycin is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:25029 name: leukotriene def: "Linear C20 endogenous metabolites of arachidonic acid (icosa-5,8,11,14-tetraenoic acid) containing a terminal carboxy function and four or more double bonds (three or more of which are conjugated) as well as other functional groups." [] synonym: "leucotriene" RELATED [ChEBI:] synonym: "leucotrienes" RELATED [ChEBI:] synonym: "Leukotrien" RELATED [ChEBI:] synonym: "leukotriene" EXACT [ChEBI:] synonym: "leukotrienes" RELATED [ChEBI:] synonym: "leukotrienes" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMFA0302 "LIPID MAPS class" is_a: CHEBI:23899 ! icosanoid [Term] id: CHEBI:25035 name: lignane is_a: CHEBI:25036 ! lignan [Term] id: CHEBI:25036 name: lignan def: "Polyphenolic substances derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton." [] synonym: "lignan" EXACT [ChEBI:] synonym: "lignans" RELATED [ChEBI:] is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:25037 name: lignin is_a: CHEBI:26196 ! polyphenylpropanoid [Term] id: CHEBI:25038 name: lilac aldehyde def: "An aldehyde that has formula C10H16O2." [] synonym: "2-(5-ethenyl-5-methyltetrahydrofuran-2-yl)propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(5-methyl-5-vinyltetrahydrofuran-2-yl)propanal" RELATED [IUPAC:] synonym: "[H]C(=O)C(C)C1CCC(C)(O1)C=C" RELATED SMILES [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZQHCLBLRWNMJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1618572 "Beilstein Registry Number" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:2504 name: aflatoxin B1 def: "An aflatoxin that has formula C17H12O6." [] synonym: "(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione" RELATED [ChemIDplus:] synonym: "[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:] synonym: "Aflatoxin B1" EXACT [KEGG COMPOUND:] synonym: "C17H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIQSTLJSLGHID-WNWIJWBNBK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1162-65-8 "CAS Registry Number" xref: KEGG COMPOUND:1162-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C06800 "KEGG COMPOUND" is_a: CHEBI:22271 ! aflatoxin [Term] id: CHEBI:25040 name: limonene monoterpenoid synonym: "limonene monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25186 ! p-menthane monoterpenoid relationship: has_parent_hydride CHEBI:15384 ! limonene [Term] id: CHEBI:25046 name: linear tetrapyrrole is_a: CHEBI:26932 ! tetrapyrrole [Term] id: CHEBI:25048 name: linolenic acid synonym: "linolenic acids" RELATED [ChEBI:] is_a: CHEBI:25633 ! octadecatrienoic acid [Term] id: CHEBI:2505 name: 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 def: "An aflatoxin that has formula C27H29N3O13S." [] synonym: "8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:] synonym: "Afb(1)-gsh" RELATED [ChemIDplus:] synonym: "Afb1-gsh conjugate" RELATED [ChemIDplus:] synonym: "aflatoxin B1 exo-8,9-epoxide-GSH" RELATED [ChEBI:] synonym: "Aflatoxin B1exo-8,9-epoxide-GSH" RELATED [KEGG COMPOUND:] synonym: "C27H29N3O13S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1/f/h29-30,33,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=LYDBAPNRLUDIAS-GUTSQYGXDK" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-{(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:68385-50-2 "CAS Registry Number" xref: KEGG COMPOUND:68385-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C11278 "KEGG COMPOUND" is_a: CHEBI:22271 ! aflatoxin [Term] id: CHEBI:25051 name: lipid As is_a: CHEBI:24397 ! glycophospholipid is_a: CHEBI:35371 ! lipooligosaccharide [Term] id: CHEBI:25061 name: lipopeptide antibiotic is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:25064 name: lipoyl group synonym: "1,2-dithiolane-3-pentanoyl group" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:16494 ! lipoic acid [Term] id: CHEBI:25072 name: lombricine is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:24436 ! guanidines is_a: CHEBI:26649 ! serine derivative relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:25074 name: long-chain aldehydes is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:25078 name: luciferin def: "A low-molecular-mass compound present in bioluminescent organisms that emits light when oxidized in presence of enzyme luciferase." [] is_a: CHEBI:52216 ! photobiochemical role [Term] id: CHEBI:25091 name: luteolin glucosiduronic acid synonym: "luteolin glucosiduronic acid" EXACT [ChEBI:] synonym: "luteolin glucosiduronic acids" RELATED [ChEBI:] synonym: "luteolin glucuronosides" RELATED [ChEBI:] is_a: CHEBI:24302 ! glucosiduronic acid relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:25094 name: lysine alt_id: CHEBI:134740 def: "A diamino acid that has formula C6H14N2O2." [] synonym: "2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,epsilon-diaminocaproic acid" RELATED [ChEBI:] synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-BGGKNDAXCU" RELATED InChIKey [ChEBI:] synonym: "Lysin" RELATED [ChEBI:] synonym: "lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1616991 "Beilstein Registry Number" xref: ChemIDplus:70-54-2 "CAS Registry Number" xref: Gmelin:279284 "Gmelin Registry Number" xref: NIST Chemistry WebBook:70-54-2 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35987 ! diamino acid relationship: has_part CHEBI:50339 ! 4-aminobutyl group relationship: is_conjugate_acid_of CHEBI:32563 ! lysinate relationship: is_conjugate_base_of CHEBI:32564 ! lysinium(1+) [Term] id: CHEBI:25095 name: L-lysine derivative def: "A modified lysine having L-configuration." [] synonym: "L-lysine derivatives" RELATED [ChEBI:] is_a: CHEBI:53079 ! lysine derivative [Term] id: CHEBI:25097 name: lyxose alt_id: CHEBI:33945 alt_id: CHEBI:574849 synonym: "(+-)-Lyxose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "dl-Lyxose" RELATED [ChemIDplus:] synonym: "Lyx" RELATED [JCBN:] synonym: "lyxo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "lyxose" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:65-42-9 "CAS Registry Number" is_a: CHEBI:33916 ! aldopentose [Term] id: CHEBI:25098 name: lyxoside synonym: "lyxoside" EXACT [ChEBI:] synonym: "lyxosides" RELATED [ChEBI:] is_a: CHEBI:35312 ! pentoside [Term] id: CHEBI:25099 name: m-quinone is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25105 name: macrolide antibiotic def: "A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity." [] synonym: "macrolide antibiotics" RELATED [ChEBI:] synonym: "Makrolidantibiotika" RELATED [ChEBI:] is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:25106 name: macrolide def: "Macrocyclic lactones with a ring of twelve or more members." [] synonym: "macrolide" EXACT [ChEBI:] synonym: "macrolides" RELATED [ChEBI:] synonym: "macrolides" EXACT IUPAC_NAME [IUPAC:] synonym: "Makrolid" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone is_a: CHEBI:26188 ! polyketide [Term] id: CHEBI:25107 name: magnesium atom def: "An alkaline earth metal atom that has formula Mg." [] synonym: "12Mg" RELATED [IUPAC:] synonym: "[Mg]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSHAOIXHUHAZPM-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "magnesio" RELATED [ChEBI:] synonym: "magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium" RELATED [ChEBI:] synonym: "Magnesium" RELATED [ChEBI:] synonym: "Mg" RELATED [IUPAC:] synonym: "Mg" RELATED FORMULA [ChEBI:] xref: ChEBI:C00305 "KEGG COMPOUND" xref: ChemIDplus:7439-95-4 "CAS Registry Number" xref: Gmelin:16207 "Gmelin Registry Number" xref: WebElements:Mg "WebElements" is_a: CHEBI:22313 ! alkaline earth metal atom relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:25108 name: magnesium molecular entity synonym: "magnesium compounds" RELATED [ChEBI:] synonym: "magnesium molecular entities" RELATED [ChEBI:] synonym: "magnesium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:25107 ! magnesium atom [Term] id: CHEBI:2511 name: agarose def: "A polysaccharide that has formula (C12H18O9)n." [] synonym: "(1->4)-3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H18O9)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "[4)-3,6-An-alpha-L-Galp-(1->3)-beta-D-Galp-(1->]n" RELATED [IUBMB:] synonym: "Agarose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJQHZNBUODTQTK-WKGBVCLCBX" RELATED InChIKey [ChEBI:] synonym: "Sepharose" RELATED [ChemIDplus:] xref: ChemIDplus:9012-36-6 "CAS Registry Number" xref: KEGG COMPOUND:9012-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C01399 "KEGG COMPOUND" is_a: CHEBI:18154 ! polysaccharide relationship: has_functional_parent CHEBI:37165 ! galactan [Term] id: CHEBI:25111 name: magnesium porphyrin synonym: "magnesium porphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 ! metalloporphyrin is_a: CHEBI:38251 ! magnesium tetrapyrrole [Term] id: CHEBI:2512 name: agathisflavone alt_id: CHEBI:202687 def: "A diflavonoid that has formula C30H18O10." [] synonym: "5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bichromene-4,4'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8''-Biapigenin" RELATED [KEGG COMPOUND:] synonym: "Agathisflavone" EXACT [KEGG COMPOUND:] synonym: "C30H18O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H" RELATED InChI [ChEBI:] synonym: "InChIKey=BACLASYRJRZXMY-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:1415839 "Beilstein Registry Number" xref: ChemIDplus:28441-98-7 "CAS Registry Number" xref: KEGG COMPOUND:28441-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C10017 "KEGG COMPOUND" is_a: CHEBI:50128 ! diflavonoid [Term] id: CHEBI:25121 name: maleoyl group synonym: "(2Z)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-but-2-enedioyl" RELATED [IUPAC:] synonym: "-Mal-" RELATED [JCBN:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] synonym: "Mal<" RELATED [JCBN:] synonym: "maleoyl" RELATED [IUPAC:] is_a: CHEBI:37954 ! butenedioyl group relationship: is_substituent_group_from CHEBI:18300 ! maleic acid [Term] id: CHEBI:25122 name: (Z)-3-carboxyprop-2-enoyl group synonym: "(2Z)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] synonym: "Mal-" RELATED [JCBN:] synonym: "maleyl" RELATED [JCBN:] synonym: "maleyl group" RELATED [ChEBI:] is_a: CHEBI:37953 ! 3-carboxyprop-2-enoyl group relationship: is_substituent_group_from CHEBI:18300 ! maleic acid [Term] id: CHEBI:2513 name: agavoside A def: "A sapogenin glycoside that has formula C33H52O9." [] synonym: "(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Agavosid A" RELATED [ChemIDplus:] synonym: "Agavoside A" EXACT [KEGG COMPOUND:] synonym: "C33H52O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVCUAFIUMZCPGV-RGIGLGGVBN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:56857-65-9 "CAS Registry Number" xref: KEGG COMPOUND:56857-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C08885 "KEGG COMPOUND" is_a: CHEBI:26605 ! sapogenin glycoside relationship: has_functional_parent CHEBI:28933 ! (25R)-5beta-spirostan-3beta-ol [Term] id: CHEBI:25134 name: malonyl group synonym: "-CO-CH2-CO-" RELATED [IUPAC:] synonym: "C3H2O2" RELATED FORMULA [ChEBI:] synonym: "malonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "propanedioyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23855 ! divalent carboacyl group relationship: is_substituent_group_from CHEBI:30794 ! malonic acid [Term] id: CHEBI:25136 name: malonyl-CoAs is_a: CHEBI:25336 ! methylpropanoyl-CoA [Term] id: CHEBI:25138 name: maloyl group synonym: "2-hydroxybutanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O3" RELATED FORMULA [ChEBI:] synonym: "hydroxybutanedioyl" RELATED [ChEBI:] synonym: "maloyl" RELATED [ChEBI:] is_a: CHEBI:23855 ! divalent carboacyl group [Term] id: CHEBI:25140 name: maltodextrin is_a: CHEBI:23652 ! dextrins [Term] id: CHEBI:251412 name: adinazolam def: "A triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position." [] synonym: "1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Chloro-1-((dimethylamino)methyl)-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:] synonym: "adinazolam" RELATED INN [KEGG DRUG:] synonym: "adinazolamum" RELATED INN [DrugBank:] synonym: "C19H18ClN5" RELATED FORMULA [ChEBI:] synonym: "CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSLOMWRLALDCT-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:577108 "Beilstein Registry Number" xref: ChemIDplus:37115-32-5 "CAS Registry Number" xref: DrugBank:37115-32-5 "CAS Registry Number" xref: DrugBank:DB00546 "DrugBank" xref: KEGG DRUG:37115-32-5 "CAS Registry Number" xref: KEGG DRUG:D02770 "KEGG DRUG" xref: Patent:DE2201210 "Patent" xref: Patent:GB1393256 "Patent" xref: Patent:US4250094 "Patent" is_a: CHEBI:35501 ! triazolobenzodiazepine is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:25143 name: maltose phosphate synonym: "maltose phosphates" RELATED [ChEBI:] is_a: CHEBI:23843 ! disaccharide phosphate [Term] id: CHEBI:25147 name: mandelate def: "A hydroxy monocarboxylic acid anion that has formula C8H7O3." [] synonym: "2-hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [ChEBI:] synonym: "alpha-hydroxybenzeneacetate" RELATED [ChEBI:] synonym: "alpha-hydroxybenzeneacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-QAWVUHKJCC" RELATED InChIKey [ChEBI:] synonym: "mandelate ion" RELATED [ChemIDplus:] synonym: "OC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3905858 "Beilstein Registry Number" xref: Beilstein:4135334 "Beilstein Registry Number" xref: ChemIDplus:769-61-9 "CAS Registry Number" xref: Gmelin:328159 "Gmelin Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:35825 ! mandelic acid [Term] id: CHEBI:25150 name: prunasin def: "A nitrile that has formula C14H17NO6." [] synonym: "(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(beta-D-glucopyranosyloxy)benzeneacetonitrile" RELATED [ChemIDplus:] synonym: "C14H17NO6" RELATED FORMULA [ChEBI:] synonym: "D,L-mandelonitrile-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKSZEJFBGODIJW-MXNNCRBYBG" RELATED InChIKey [ChEBI:] synonym: "mandelonitrile beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "mandelonitrile glucoside" RELATED [ChemIDplus:] synonym: "OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "prulaurasin" RELATED [ChemIDplus:] synonym: "prunasin" EXACT [ChemIDplus:] xref: Beilstein:9142960 "Beilstein Registry Number" xref: ChemIDplus:138-53-4 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:16910 ! mandelonitrile relationship: has_role CHEBI:23436 ! cyanogenic glycoside [Term] id: CHEBI:25152 name: manganate def: "A manganese oxoanion that has formula MnO4." [] synonym: "[MnO4](2-)" RELATED [MolBase:] synonym: "[O-][Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBSANEJBGMCTBH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Manganat(VI)" RELATED [ChEBI:] synonym: "manganate" EXACT [IUPAC:] synonym: "manganate ion" RELATED [ChEBI:] synonym: "manganate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "MnO4(2-)" RELATED [IUPAC:] synonym: "tetraoxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(2-) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(VI) anion" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14333-14-3 "CAS Registry Number" xref: Gmelin:2043 "Gmelin Registry Number" xref: MolBase:14 "MolBase" is_a: CHEBI:35118 ! manganese oxoanion relationship: is_conjugate_base_of CHEBI:35123 ! hydrogen manganate [Term] id: CHEBI:25154 name: manganese molecular entity synonym: "manganese compounds" RELATED [ChEBI:] synonym: "manganese molecular entities" RELATED [ChEBI:] synonym: "manganese molecular entity" EXACT [ChEBI:] is_a: CHEBI:33743 ! manganese group molecular entity relationship: has_part CHEBI:18291 ! manganese atom [Term] id: CHEBI:25155 name: manganese cation synonym: "manganese cation" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese cations" RELATED [ChEBI:] synonym: "Mn" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:35115 ! elemental manganese [Term] id: CHEBI:25158 name: manganese(4+) def: "A manganese cation that has formula Mn." [] synonym: "[Mn+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=YZTQKMVBEGUONQ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "manganese(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "Mn(4+)" RELATED [IUPAC:] xref: Gmelin:105683 "Gmelin Registry Number" is_a: CHEBI:25155 ! manganese cation is_a: CHEBI:26937 ! monoatomic tetracation [Term] id: CHEBI:25161 name: mannaric acid is_a: CHEBI:33874 ! mannaric acids relationship: is_conjugate_acid_of CHEBI:35388 ! mannarate(1-) [Term] id: CHEBI:25164 name: mannobiose def: "A glycosylmannose that has formula C12H22O11." [] synonym: "4-O-beta-D-mannopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11u,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-VFLQCZKYBM" RELATED InChIKey [ChEBI:] synonym: "mannobiose" EXACT [ChemIDplus:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292743 "Beilstein Registry Number" xref: ChemIDplus:14417-51-7 "CAS Registry Number" is_a: CHEBI:35318 ! glycosylmannose [Term] id: CHEBI:25165 name: mannosamine phosphate synonym: "mannosamine phosphate" EXACT [ChEBI:] synonym: "mannosamine phosphates" RELATED [ChEBI:] is_a: CHEBI:24584 ! hexosamine phosphate [Term] id: CHEBI:25166 name: mannosamine synonym: "mannosamines" RELATED [ChEBI:] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:25167 name: mannosaminolactone synonym: "mannosaminolactones" RELATED [ChEBI:] is_a: CHEBI:37432 ! mannonolactone [Term] id: CHEBI:25168 name: mannosylinositol phosphorylceramide synonym: "mannosylinositol phosphorylceramides" RELATED [ChEBI:] xref: CiteXplore:7957179 "PubMed citation" is_a: CHEBI:26057 ! phosphoglycosphingolipid [Term] id: CHEBI:25169 name: mannoside synonym: "mannoside" EXACT [ChEBI:] synonym: "mannosides" RELATED [ChEBI:] is_a: CHEBI:35313 ! hexoside [Term] id: CHEBI:25170 name: mannosyl group is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:25171 name: mannosyl groups is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:25174 name: mannooligosaccharide synonym: "mannooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:25175 name: mannuronates synonym: "mannuronate" RELATED [ChEBI:] is_a: CHEBI:24591 ! hexuronate [Term] id: CHEBI:25176 name: mannuronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33898 ! mannuronic acids relationship: is_conjugate_acid_of CHEBI:33821 ! mannuronate [Term] id: CHEBI:25179 name: melanin alt_id: CHEBI:6727 is_a: CHEBI:26195 ! polyphenol relationship: has_role CHEBI:26130 ! biological pigment [Term] id: CHEBI:25183 name: menachromenol is_a: CHEBI:39436 ! chromenol [Term] id: CHEBI:25185 name: menaquinones is_a: CHEBI:26254 ! prenylnaphthoquinone [Term] id: CHEBI:25186 name: p-menthane monoterpenoid synonym: "p-menthane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 ! monoterpenoid relationship: has_parent_hydride CHEBI:25826 ! p-menthane [Term] id: CHEBI:25187 name: p-menthan-3-ol is_a: CHEBI:25186 ! p-menthane monoterpenoid relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:25189 name: 1,4-dimercaptobutane-2,3-diol alt_id: CHEBI:170011 def: "A butanediol that has formula C4H10O2S2." [] synonym: "1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "1,4-dimercaptobutane-2,3-diol" EXACT [ChemIDplus:] synonym: "1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:] xref: Beilstein:8141671 "Beilstein Registry Number" xref: ChemIDplus:7634-42-6 "CAS Registry Number" is_a: CHEBI:22944 ! butanediols [Term] id: CHEBI:25193 name: mercuribenzoate synonym: "mercuribenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:25706 ! organomercury compound [Term] id: CHEBI:25194 name: mercuribenzoic acid synonym: "mercuribenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:25706 ! organomercury compound [Term] id: CHEBI:25195 name: mercury atom def: "A zinc group element atom that has formula Hg." [] synonym: "80Hg" RELATED [IUPAC:] synonym: "[Hg]" RELATED SMILES [ChEBI:] synonym: "azogue" RELATED [ChEBI:] synonym: "Hg" RELATED [IUPAC:] synonym: "Hg" RELATED FORMULA [ChEBI:] synonym: "hydrargyrum" RELATED [IUPAC:] synonym: "InChI=1/Hg" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHDDOUJBYECFT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "liquid silver" RELATED [ChemIDplus:] synonym: "mercure" RELATED [ChemIDplus:] synonym: "mercurio" RELATED [ChEBI:] synonym: "mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury" RELATED [ChEBI:] synonym: "Quecksilber" RELATED [ChemIDplus:] synonym: "quicksilver" RELATED [ChemIDplus:] xref: ChemIDplus:7439-97-6 "CAS Registry Number" xref: WebElements:Hg "WebElements" is_a: CHEBI:33340 ! zinc group element atom [Term] id: CHEBI:25196 name: mercury molecular entity synonym: "mercury compounds" RELATED [ChEBI:] synonym: "mercury molecular entities" RELATED [ChEBI:] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:25195 ! mercury atom [Term] id: CHEBI:25197 name: mercury cation synonym: "mercury cations" RELATED [ChEBI:] is_a: CHEBI:35113 ! elemental mercury [Term] id: CHEBI:25198 name: dimercury(2+) def: "A mercury cation that has formula Hg2." [] synonym: "[Hg+][Hg+]" RELATED SMILES [ChEBI:] synonym: "dimercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg2" RELATED FORMULA [ChEBI:] synonym: "Hg2(2+)" RELATED [IUPAC:] synonym: "InChI=1/2Hg/q2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGARROUSYWXSED-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "mercurous ion" RELATED [ChEBI:] xref: Gmelin:49273 "Gmelin Registry Number" is_a: CHEBI:25197 ! mercury cation [Term] id: CHEBI:251991 name: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-\{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate alt_id: CHEBI:45970 alt_id: CHEBI:530188 is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:39433 ! azulenofuran [Term] id: CHEBI:25205 name: meso-lanthionine is_a: CHEBI:25013 ! lanthionine [Term] id: CHEBI:25208 name: mesobilirubin def: "A biladiene that has formula C33H40N4O6." [] synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H40N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVHKMUMXERBUAN-PNMSQERCDU" RELATED InChIKey [ChEBI:] synonym: "mesobilirubin" EXACT [JCBN:] synonym: "mesobilirubin IXalpha" RELATED [ChEBI:] xref: Beilstein:75112 "Beilstein Registry Number" xref: ChemIDplus:16568-56-2 "CAS Registry Number" is_a: CHEBI:36735 ! biladienes [Term] id: CHEBI:25212 name: metabolite def: "Any intermediate or product resulting from metabolism." [] synonym: "metabolite" EXACT IUPAC_NAME [IUPAC:] synonym: "metabolites" RELATED [ChEBI:] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:25213 name: metal cation synonym: "metal cations" RELATED [ChEBI:] synonym: "metal ions" RELATED [UniProt:] is_a: CHEBI:23906 ! monoatomic cation is_a: CHEBI:36915 ! inorganic cation [Term] id: CHEBI:25214 name: metal-sulfur cluster def: "A metal-sulfur cluster is a unit comprising two or more metal atoms and bridging sulfur ligand(s)." [] synonym: "metal-sulfur clusters" RELATED [ChEBI:] synonym: "metallo-sulfur cluster" RELATED [ChEBI:] is_a: CHEBI:33733 ! heteronuclear cluster relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:25216 name: metalloporphyrin synonym: "metaloporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins is_a: CHEBI:33909 ! metallotetrapyrrole [Term] id: CHEBI:25218 name: methacrylate synonym: "2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "2-methyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "2-methylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1/fC4H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CERQOIWHTDAKMF-CEKCMKIUCC" RELATED InChIKey [ChEBI:] synonym: "methacrylate" EXACT [UM-BBD:] xref: Beilstein:3587577 "Beilstein Registry Number" xref: ChemIDplus:18358-13-9 "CAS Registry Number" xref: Gmelin:324367 "Gmelin Registry Number" xref: UM-BBD:c0520 "UM-BBD compID" relationship: has_functional_parent CHEBI:37080 ! acrylate relationship: is_conjugate_base_of CHEBI:25219 ! methacrylic acid [Term] id: CHEBI:25219 name: methacrylic acid synonym: "2-methyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-methylacrylic acid" RELATED [ChemIDplus:] synonym: "2-methylenepropionic acid" RELATED [ChemIDplus:] synonym: "2-methylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Methylpropensaeure" RELATED [ChEBI:] synonym: "alpha-methacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CERQOIWHTDAKMF-JSWHHWTPCL" RELATED InChIKey [ChEBI:] synonym: "methacrylic acid" EXACT [ChemIDplus:] synonym: "Methacrylsaeure" RELATED [ChEBI:] synonym: "Methakrylsaeure" RELATED [ChEBI:] synonym: "methylacrylic acid" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1719937 "Beilstein Registry Number" xref: ChemIDplus:79-41-4 "CAS Registry Number" xref: Gmelin:49631 "Gmelin Registry Number" xref: NIST Chemistry WebBook:79-41-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:18308 ! acrylic acid relationship: is_conjugate_acid_of CHEBI:25218 ! methacrylate [Term] id: CHEBI:25222 name: methanediols is_a: CHEBI:23824 ! diol [Term] id: CHEBI:25223 name: methanesulfonate ester is_a: CHEBI:22318 ! alkanesulfonate is_a: CHEBI:48544 ! methanesulfonates [Term] id: CHEBI:25224 name: methanesulfonate def: "An alkanesulfonate that has formula CH3O3S." [] synonym: "CH3O3S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1/fCH3O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFVFQIVMOAPDHO-CTQSLGRTCC" RELATED InChIKey [ChEBI:] synonym: "methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylsulfonate" RELATED [UM-BBD:] xref: UM-BBD:c0347 "UM-BBD compID" is_a: CHEBI:22318 ! alkanesulfonate relationship: is_conjugate_base_of CHEBI:27376 ! methanesulfonic acid [Term] id: CHEBI:2523 name: ajaconine synonym: "7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C" RELATED SMILES [ChEBI:] synonym: "Ajaconine" EXACT [KEGG COMPOUND:] synonym: "C22H33NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19+,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLXRCZIALRMBJR-QSRLNDOYBK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:545-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C08656 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35919 ! atidane [Term] id: CHEBI:25230 name: methionine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:25231 name: methionino group synonym: "[1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "methionino" RELATED [JCBN:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:16811 ! methionine [Term] id: CHEBI:25234 name: 1-methoxy-N-nitrosodiethylamine alt_id: CHEBI:374863 def: "A nitroso compound that has formula C5H12N2O2." [] synonym: "C5H12N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN(N=O)C(C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DCUKVUVLSDGDEZ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N-ethyl-1-methoxy-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:4368978 "Beilstein Registry Number" xref: ChemIDplus:61738-03-2 "CAS Registry Number" is_a: CHEBI:35800 ! nitroso compound relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:25235 name: monomethoxybenzene def: "Compounds containing a benzene skeleton substituted with one methoxy group." [] synonym: "monomethoxybenzenes" RELATED [ChEBI:] is_a: CHEBI:22712 ! benzenes is_a: CHEBI:51683 ! methoxybenzene [Term] id: CHEBI:25236 name: methoxybenzoate synonym: "methoxybenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:25238 name: methoxybenzoic acid synonym: "methoxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:25240 name: methoxyflavanone synonym: "methoxyflavanones" RELATED [ChEBI:] is_a: CHEBI:28863 ! flavanones [Term] id: CHEBI:25241 name: methoxyflavone synonym: "methoxyflavones" RELATED [ChEBI:] is_a: CHEBI:24043 ! flavones [Term] id: CHEBI:25242 name: methyl (+)-7-isojasmonate def: "A jasmonate ester that has formula C13H20O3." [] synonym: "(+)-7-isojasmonic acid methyl ester" RELATED [ChEBI:] synonym: "(1R,2S)-Methyl jasmonate" RELATED [ChEBI:] synonym: "(3R,7S)-Methyl jasmonate" RELATED [ChEBI:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEWDNTWNSAZUDX-KWKBKKAHBV" RELATED InChIKey [ChEBI:] synonym: "methyl 7-epi-jasmonate" RELATED [ChEBI:] synonym: "methyl {(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4232547 "Beilstein Registry Number" is_a: CHEBI:52464 ! jasmonate ester [Term] id: CHEBI:25253 name: methyl halides relationship: has_parent_hydride CHEBI:16183 ! methane [Term] id: CHEBI:25254 name: methyl mannoside synonym: "C7H14O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:25169 ! mannoside is_a: CHEBI:25302 ! methyl glycoside [Term] id: CHEBI:25255 name: methyl methanesulfonate alt_id: CHEBI:238027 def: "A methanesulfonate ester that has formula C2H6O3S." [] synonym: "as-Dimethyl sulfite" RELATED [ChemIDplus:] synonym: "C2H6O3S" RELATED FORMULA [ChemIDplus:] synonym: "CB1540" RELATED [ChEBI:] synonym: "COS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O3S/c1-5-6(2,3)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MBABOKRGFJTBAE-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Methanesulfonic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methyl mesylate" RELATED [ChemIDplus:] synonym: "methyl methanesulfonate" EXACT [ChEBI:] synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "MMS" RELATED [ChEBI:] xref: ChemIDplus:66-27-3 "CAS Registry Number" is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:25256 name: methyl phosphate is_a: CHEBI:25381 ! monoalkyl phosphate [Term] id: CHEBI:25260 name: methyl sulfide is_a: CHEBI:22327 ! alkyl sulfide [Term] id: CHEBI:25263 name: methyl D-galactoside synonym: "methyl D-galactoside" EXACT [ChEBI:] synonym: "methyl D-galactosides" RELATED [ChEBI:] is_a: CHEBI:20961 ! D-galactoside is_a: CHEBI:25302 ! methyl glycoside [Term] id: CHEBI:25264 name: methyl-L-alanine is_a: CHEBI:21752 ! N-methyl-L-amino acid is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:25265 name: methyl-L-arginine is_a: CHEBI:22617 ! arginine derivative is_a: CHEBI:25269 ! methyl-amino acid [Term] id: CHEBI:25266 name: methyl-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:25269 ! methyl-amino acid [Term] id: CHEBI:25267 name: methyl-L-glutamine is_a: CHEBI:24317 ! L-glutamine derivative is_a: CHEBI:25269 ! methyl-amino acid [Term] id: CHEBI:25268 name: methyl-L-methionine is_a: CHEBI:25230 ! methionine derivative [Term] id: CHEBI:25269 name: methyl-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:25270 name: methyl myo-inositols synonym: "methyl-myo-inositol" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:25271 name: methylacyl-CoA def: "An acyl-CoA thioester in which the acyl group bears a methyl substituent at any position." [] synonym: "methyl-substituted-acyl-CoA" RELATED [ChEBI:] synonym: "methylacyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:25272 name: methyladenine relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:25273 name: methyladenosine is_a: CHEBI:24909 ! hydrocarbyladenosine [Term] id: CHEBI:25274 name: methylamines is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:25275 name: methylaniline is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:25276 name: methylarsinous acid is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:25280 name: methylbenzoic acid synonym: "methylbenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:25281 name: methylbenzyl alcohol is_a: CHEBI:22743 ! benzyl alcohols [Term] id: CHEBI:25282 name: methylbutanal is_a: CHEBI:22939 ! butanals [Term] id: CHEBI:25286 name: methylbutanoyl-CoA is_a: CHEBI:22954 ! butanoyl-CoA [Term] id: CHEBI:25287 name: methylbutenoyl-CoA is_a: CHEBI:22961 ! butenoyl-CoA [Term] id: CHEBI:25288 name: methylcatechol is_a: CHEBI:25289 ! methylcatechols [Term] id: CHEBI:25289 name: methylcatechols is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:25293 name: methylcrotonoyl-CoA is_a: CHEBI:25287 ! methylbutenoyl-CoA [Term] id: CHEBI:25294 name: methylcytidine is_a: CHEBI:23524 ! cytidines [Term] id: CHEBI:25296 name: methylenedinitramine def: "A nitramine that has formula CH4N4O4." [] synonym: "CH4N4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMJRIUFXFAZSY-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "MEDINA" RELATED [ChemIDplus:] synonym: "methylene dinitramine" RELATED [ChemIDplus:] synonym: "N,N'-dinitromethanediamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O=N(=O)NCNN(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:14168-44-6 "CAS Registry Number" xref: ChemIDplus:1812518 "Beilstein Registry Number" xref: UM-BBD:c0643 "UM-BBD compID" is_a: CHEBI:25543 ! nitramine [Term] id: CHEBI:25297 name: methylenetetrahydrofolate synonym: "methylenetetrahydrofolate" EXACT [ChEBI:] synonym: "methylenetetrahydrofolates" RELATED [ChEBI:] is_a: CHEBI:26907 ! tetrahydrofolate [Term] id: CHEBI:25299 name: methyl glucoside synonym: "C7H14O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24278 ! glucoside is_a: CHEBI:25302 ! methyl glycoside [Term] id: CHEBI:252995 name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione alt_id: CHEBI:42432 is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46733 ! oxabicycloalkane [Term] id: CHEBI:25302 name: methyl glycoside synonym: "methyl glycoside" EXACT [ChEBI:] synonym: "methyl glycosides" RELATED [ChEBI:] synonym: "methylglycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:25305 name: methylguanine relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:25307 name: methylguanosine synonym: "methylguanosines" RELATED [ChEBI:] is_a: CHEBI:24458 ! guanosines [Term] id: CHEBI:25308 name: methylhistidine is_a: CHEBI:24599 ! histidine derivative is_a: CHEBI:25269 ! methyl-amino acid [Term] id: CHEBI:25311 name: methylisocitric acid relationship: has_functional_parent CHEBI:30887 ! isocitric acid [Term] id: CHEBI:25312 name: 3-methylmalic acid def: "A dicarboxylic acid that has formula C5H8O5." [] synonym: "2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-methylsuccinic acid" RELATED [ChEBI:] synonym: "beta-methylmalate" RELATED [ChemIDplus:] synonym: "C5H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-AUDIXQRPCR" RELATED InChIKey [ChEBI:] xref: Beilstein:1773280 "Beilstein Registry Number" xref: ChemIDplus:608-41-3 "CAS Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:25320 name: methylmalonyl-CoAs is_a: CHEBI:25136 ! malonyl-CoAs [Term] id: CHEBI:25322 name: methylmercury compound is_a: CHEBI:33255 ! alkylmercury compound [Term] id: CHEBI:25324 name: methylnaphthalenes is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:2533 name: alachlor def: "A monocarboxylic acid amide that has formula C14H20ClNO2." [] synonym: "2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Alachlor" EXACT [KEGG COMPOUND:] synonym: "Alachlore" RELATED [ChemIDplus:] synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1cccc(CC)c1N(COC)C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "Chloressigsaeure-N-(methoxymethyl)-2,6-diaethylanilid" RELATED [ChemIDplus:] synonym: "InChI=1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XCSGPAVHZFQHGE-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2944476 "Beilstein Registry Number" xref: ChemIDplus:15972-60-8 "CAS Registry Number" xref: KEGG COMPOUND:15972-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C10928 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:28884 ! N-phenylacetamide relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:25333 name: pretetramide synonym: "pretetramides" RELATED [ChEBI:] is_a: CHEBI:26895 ! tetracyclines is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:253342 name: alosetron def: "A pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position." [] synonym: "2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one" RELATED [ChemIDplus:] synonym: "5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alosetron" RELATED INN [KEGG DRUG:] synonym: "C17H18N4O" RELATED FORMULA [ChEBI:] synonym: "Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSWZEAMFRNKZNL-GPQMBLKYCC" RELATED InChIKey [ChEBI:] xref: Beilstein:7140558 "Beilstein Registry Number" xref: ChemIDplus:122852-42-0 "CAS Registry Number" xref: DrugBank:122852-42-0 "CAS Registry Number" xref: DrugBank:DB00969 "DrugBank" xref: KEGG DRUG:122852-42-0 "CAS Registry Number" xref: KEGG DRUG:D07129 "KEGG DRUG" xref: Patent:EP306323 "Patent" xref: Patent:US5360800 "Patent" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:48888 ! pyridoindole relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:25336 name: methylpropanoyl-CoA is_a: CHEBI:26296 ! propanoyl-CoA [Term] id: CHEBI:25339 name: methylpseudouridine is_a: CHEBI:26366 ! pseudouridines [Term] id: CHEBI:2534 name: alamarine def: "An isoquinolinonaphthyridine that has formula C19H18N2O4." [] synonym: "2-hydroxy-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Alamarine" EXACT [KEGG COMPOUND:] synonym: "C19H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDIPTJUHEOGXQC-SNVBAGLBBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:77156-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C09326 "KEGG COMPOUND" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:49316 ! isoquinolinonaphthyridine is_a: CHEBI:49317 ! benzopyridoquinolizidine alkaloid [Term] id: CHEBI:25340 name: methylpyridines is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:25342 name: methylsilanetriol def: "An organosilanetriol that has formula CH6O3Si." [] synonym: "C[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "CH6O3Si" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH6O3Si/c1-5(2,3)4/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJBHFQKJEBGFNL-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "methylsilanetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "methyltrihydroxysilane" RELATED [ChemIDplus:] synonym: "trihydroxymethylsilane" RELATED [ChemIDplus:] xref: Beilstein:1732789 "Beilstein Registry Number" xref: ChemIDplus:2445-53-6 "CAS Registry Number" xref: Gmelin:404734 "Gmelin Registry Number" xref: UM-BBD:c0574 "UM-BBD compID" is_a: CHEBI:26674 ! organosilanetriol [Term] id: CHEBI:25345 name: methyltetrahydrofolate def: "A group of heterocyclic compounds based on the N-methylated 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "methyltetrahydrofolates" RELATED [ChEBI:] is_a: CHEBI:26907 ! tetrahydrofolate [Term] id: CHEBI:25347 name: methyluridine synonym: "methyluridines" RELATED [ChEBI:] is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:25348 name: methylxanthine synonym: "methylxanthines" RELATED [ChEBI:] is_a: CHEBI:26385 ! purine alkaloid relationship: has_functional_parent CHEBI:15318 ! xanthine [Term] id: CHEBI:2535 name: alangicine def: "An isoquinoline alkaloid that has formula C28H36N2O5." [] synonym: "(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "Alangicine" EXACT [KEGG COMPOUND:] synonym: "C28H36N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVJBPTBCDSPZDC-CEXJFXJFBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:16531-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C09327 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:25350 name: mevalonate synonym: "3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/fC6H11O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-JBSBWQKWCU" RELATED InChIKey [ChEBI:] xref: Beilstein:4383181 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:25351 ! mevalonic acid [Term] id: CHEBI:25351 name: mevalonic acid def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." [] synonym: "3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-FZOZFQFYCK" RELATED InChIKey [ChEBI:] xref: Beilstein:1760672 "Beilstein Registry Number" xref: ChemIDplus:150-97-0 "CAS Registry Number" is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:25350 ! mevalonate [Term] id: CHEBI:25353 name: mevalonoyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:25354 name: mineralocorticoid def: "Mineralocorticoids are a class of steroid hormones that regulate water and electrolyte metabolism." [] synonym: "mineralocorticoids" RELATED [ChEBI:] is_a: CHEBI:36699 ! corticosteroid hormone [Term] id: CHEBI:25355 name: mitochondrial respiratory-chain inhibitor synonym: "mitochondrial electron transport chain inhibitors" RELATED [ChEBI:] synonym: "mitochondrial electron-transport chain inhibitor" RELATED [ChEBI:] synonym: "mitochondrial respiratory chain inhibitors" RELATED [ChEBI:] is_a: CHEBI:38497 ! respiratory-chain inhibitor [Term] id: CHEBI:25357 name: mitomycin synonym: "mitomycins" RELATED [ChEBI:] is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:36141 ! quinone is_a: CHEBI:38303 ! azirinopyrroloindole relationship: has_role CHEBI:24853 ! intercalator [Term] id: CHEBI:25359 name: modified amino acid is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:2536 name: alangimarckine def: "An isoquinoline alkaloid that has formula C29H37N3O3." [] synonym: "(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "Alangimarckine" EXACT [KEGG COMPOUND:] synonym: "C29H37N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BZIKDLPHKDIUHH-PCYHDRSOBP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:13849-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C09328 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:25362 name: homoatomic molecule def: "A homoatomic molecule is a molecule consisting of atoms of the same element." [] synonym: "homoatomic molecule" EXACT [ChEBI:] synonym: "homoatomic molecules" RELATED [ChEBI:] is_a: CHEBI:25367 ! molecule is_a: CHEBI:33259 ! homoatomic molecular entity [Term] id: CHEBI:25364 name: molecular ion def: "In mass spectrometry, a molecular ion is an ion formed by the removal from (positive ions) or addition to (negative ions) a molecule of one or more electrons without fragmentation of the molecular structure." [] synonym: "molecular ion" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular ions" RELATED [ChEBI:] is_a: CHEBI:36358 ! polyatomic ion [Term] id: CHEBI:25367 name: molecule def: "An electrically neutral entity consisting of more than one atom." [] synonym: "molecula" RELATED [IUPAC:] synonym: "molecule" EXACT [IUPAC:] synonym: "molecule" EXACT IUPAC_NAME [IUPAC:] synonym: "molecules" RELATED [IUPAC:] synonym: "Molekuel" RELATED [ChEBI:] synonym: "neutral molecular compounds" RELATED [IUPAC:] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:2537 name: alangimarine def: "An isoquinolinonaphthyridine that has formula C19H16N2O3." [] synonym: "12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Alangimarine" EXACT [KEGG COMPOUND:] synonym: "C19H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JWOCTFIJQXTYOK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:4552958 "Beilstein Registry Number" xref: KEGG COMPOUND:77156-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C09329 "KEGG COMPOUND" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:49316 ! isoquinolinonaphthyridine is_a: CHEBI:49317 ! benzopyridoquinolizidine alkaloid [Term] id: CHEBI:25370 name: molybdenum molecular entity synonym: "molybdenum compounds" RELATED [ChEBI:] synonym: "molybdenum molecular entities" RELATED [ChEBI:] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:28685 ! molybdenum atom [Term] id: CHEBI:25371 name: molybdic acid def: "A molybdenum oxoacid that has formula H2MoO4." [] synonym: "[H]O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[MoO2(OH)2]" RELATED [ChEBI:] synonym: "dihydroxidodioxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MoO4" RELATED [ChEBI:] synonym: "H2MoO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Mo.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/fMo.2HO.2O/h;2*1h;;/qm;2*-1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VLAPMBHFAWRUQP-WOWFYWFFCI" RELATED InChIKey [ChEBI:] synonym: "molybdic acid" EXACT [NIST Chemistry WebBook:] synonym: "molybdic(VI) acid" RELATED [ChemIDplus:] xref: ChemIDplus:7782-91-4 "CAS Registry Number" xref: Gmelin:26071 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-91-4 "CAS Registry Number" is_a: CHEBI:36267 ! molybdenum oxoacid relationship: is_conjugate_acid_of CHEBI:36263 ! hydrogenmolybdate [Term] id: CHEBI:25372 name: molybdopterin cofactor synonym: "molybdopterin cofactors" RELATED [ChEBI:] xref: COMe:MOL000127 "COMe" is_a: CHEBI:26348 ! prosthetic group [Term] id: CHEBI:25375 name: monoamine molecular messenger def: "A group of neurotransmitters and neuromodulators that contain one amino group that is connected to an aromatic ring by ethylene group (-CH2-CH2-). Monoamines are derived from the aromatic amino acids phenylalanine, tyrosine, histidine and tryptophan." [] synonym: "monamines" RELATED [ChEBI:] synonym: "monoamine" RELATED [UniProt:] synonym: "monoamines" RELATED [ChEBI:] is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:2538 name: alangiside def: "An isoquinoline alkaloid that has formula C25H31NO10." [] synonym: "(11S,12aR,13aR)-12-ethenyl-11-(beta-D-glucopyranosyloxy)-2-hydroxy-3-methoxy-5,6,12,12a,13,13a-hexahydro-11H-pyrano[4',3':4,5]pyrido[2,1-a]isoquinolin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C=C" RELATED SMILES [ChEBI:] synonym: "Alangiside" EXACT [KEGG COMPOUND:] synonym: "C25H31NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12?,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCYNGTTVQNJTCV-KFWOGKQRBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34482-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C09330 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:25380 name: acetylenic fatty acid def: "Any fatty acid containing at least one triple bond in the carbon chain framework." [] synonym: "acetylenic fatty acids" RELATED [ChEBI:] is_a: CHEBI:22339 ! alkyne is_a: CHEBI:27208 ! unsaturated fatty acid [Term] id: CHEBI:25381 name: monoalkyl phosphate synonym: "monoalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:22324 ! alkyl phosphate [Term] id: CHEBI:25384 name: monocarboxylic acid def: "An oxoacid containing a single carboxy group." [] synonym: "monocarboxylic acid" EXACT [UniProt:] synonym: "monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:253868 name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide alt_id: CHEBI:47474 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:25387 name: monohydroxyacetophenone is_a: CHEBI:24668 ! hydroxyacetophenone [Term] id: CHEBI:25388 name: monohydroxybenzoate synonym: "monohydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:24675 ! hydroxybenzoate [Term] id: CHEBI:25389 name: monohydroxybenzoic acid synonym: "monohydroxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:24676 ! hydroxybenzoic acids [Term] id: CHEBI:25392 name: naphthols is_a: CHEBI:24727 ! hydroxynaphthalene [Term] id: CHEBI:25399 name: cresol synonym: "acide cresylique" RELATED [ChEBI:] synonym: "C7H8O" RELATED FORMULA [ChEBI:] synonym: "cresol" EXACT [ChEBI:] synonym: "cresols" RELATED [ChemIDplus:] synonym: "cresylic acid" RELATED [ChemIDplus:] synonym: "hydroxymethylbenzene" RELATED [ChemIDplus:] synonym: "hydroxytoluene" RELATED [ChEBI:] synonym: "Hydroxytoluole" RELATED [ChemIDplus:] synonym: "Kresol" RELATED [ChEBI:] synonym: "Kresole" RELATED [ChemIDplus:] synonym: "methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "mixed cresols" RELATED [ChemIDplus:] xref: ChemIDplus:1319-77-3 "CAS Registry Number" is_a: CHEBI:24751 ! hydroxytoluene relationship: has_functional_parent CHEBI:15882 ! phenol [Term] id: CHEBI:2540 name: alantolactone alt_id: CHEBI:325907 def: "A naphthofuran that has formula C15H20O2." [] synonym: "(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:] synonym: "Alantolactone" EXACT [KEGG COMPOUND:] synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOYOCNNSUAQNS-AGNJHWRGBJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:546-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C09289 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone is_a: CHEBI:39270 ! naphthofuran [Term] id: CHEBI:25400 name: monoiodotyrosine is_a: CHEBI:24865 ! iodotyrosine [Term] id: CHEBI:25401 name: monomethoxyflavone synonym: "monomethoxyflavone" EXACT [ChEBI:] synonym: "monomethoxyflavones" RELATED [ChEBI:] is_a: CHEBI:25241 ! methoxyflavone [Term] id: CHEBI:25403 name: mononitroglycerol is_a: CHEBI:25560 ! nitroglycerol [Term] id: CHEBI:25405 name: monophosphoglyceric acid synonym: "monophosphoglyceric acid" EXACT [ChEBI:] synonym: "monophosphoglyceric acids" RELATED [ChEBI:] is_a: CHEBI:24346 ! glyceric acid phosphate [Term] id: CHEBI:25408 name: monoterpene ketone is_a: CHEBI:26872 ! terpene ketone [Term] id: CHEBI:25409 name: monoterpenoid def: "A terpenoid having a C10 skeleton." [] synonym: "monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:25411 name: monoterpenols is_a: CHEBI:26874 ! terpenol [Term] id: CHEBI:25412 name: monoterpenyl phosphate synonym: "monoterpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26875 ! terpenyl phosphate [Term] id: CHEBI:25413 name: monounsaturated fatty acid def: "Any fatty acid with a single double bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment." [] synonym: "monounsaturated fatty acids" RELATED [ChEBI:] synonym: "MUFA" RELATED [ChEBI:] synonym: "MUFAs" RELATED [ChEBI:] xref: CiteXplore:10584045 "PubMed citation" xref: CiteXplore:12936956 "PubMed citation" is_a: CHEBI:27208 ! unsaturated fatty acid [Term] id: CHEBI:25414 name: monoatomic monocation synonym: "[*+]" RELATED SMILES [ChEBI:] synonym: "monoatomic monocations" RELATED [ChEBI:] synonym: "monovalent cation" RELATED [UniProt:] synonym: "monovalent inorganic cations" RELATED [ChEBI:] is_a: CHEBI:23906 ! monoatomic cation [Term] id: CHEBI:25415 name: monovinyl protochlorophyllide a is_a: CHEBI:26354 ! protochlorophyllides [Term] id: CHEBI:25416 name: monovinyl protochlorophyllide b is_a: CHEBI:26354 ! protochlorophyllides [Term] id: CHEBI:25417 name: montanoyl group synonym: "C28H55O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]26-CO-" RELATED [IUPAC:] synonym: "Mon" RELATED [CBN:] synonym: "montanoyl" RELATED [CBN:] synonym: "octacosanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:25418 name: morphinane alkaloid is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:2542 name: alatolide alt_id: CHEBI:592484 def: "A sesquiterpene that has formula C19H26O6." [] synonym: "(1E,4Z)-14,15-dihydroxy-8alpha-(2-methylpropanoyloxy)germacra-1(10),4,11(13)-trieno-12,6alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\\C(CO)=C\\CC\\C(CO)=C\\2)OC(=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "Alatolide" EXACT [KEGG COMPOUND:] synonym: "C19H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKJNLGPQQXWAV-YINPGZOOBZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:41929-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C09290 "KEGG COMPOUND" is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:25422 name: muconate semialdehyde is_a: CHEBI:26643 ! semialdehyde [Term] id: CHEBI:25426 name: mugineic acid def: "A member of the mugineic acids that has formula C12H20N2O8." [] synonym: "4-[(2S)-2-carboxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1/f/h17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJRGEVKCJPPZIT-QKCMVPICDC" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5884020 "Beilstein Registry Number" xref: NIST Chemistry WebBook:69199-37-7 "CAS Registry Number" is_a: CHEBI:25427 ! mugineic acids relationship: is_conjugate_acid_of CHEBI:58505 ! mugineate(2-) [Term] id: CHEBI:25427 name: mugineic acids synonym: "MAs" RELATED [ChEBI:] synonym: "mugineic acid family phytosiderophores" RELATED [UniProt:] is_a: CHEBI:27093 ! tricarboxylic acid is_a: CHEBI:46891 ! azetidinecarboxylic acid relationship: has_role CHEBI:38155 ! phytosiderophore [Term] id: CHEBI:2543 name: albafuran A is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:25430 name: monoatomic polycation synonym: "monoatomic polycations" RELATED [ChEBI:] synonym: "multivalent inorganic cations" RELATED [ChEBI:] is_a: CHEBI:23906 ! monoatomic cation [Term] id: CHEBI:25432 name: muramic acids is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:33720 ! carbohydrate acid [Term] id: CHEBI:25433 name: muramyl group synonym: "(2R)-2-(2-amino-2-deoxy-D-glucos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO6" RELATED FORMULA [ChEBI:] synonym: "muramyl" RELATED [ChEBI:] synonym: "muramyl group" EXACT [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:25434 name: bis(2-chloroethyl) sulfide alt_id: CHEBI:554448 def: "An ethyl sulfide that has formula C4H8Cl2S." [] synonym: "1,1'-thiobis(2-chloroethane)" RELATED [NIST Chemistry WebBook:] synonym: "1-chloro-2-[(2-chloroethyl)sulfanyl]ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1-chloro-2-[(2-chloroethyl)thio]ethane" RELATED [IUPAC:] synonym: "bis(2-chloroethyl) sulfide" EXACT [ChemIDplus:] synonym: "bis(2-chloroethyl) sulphide" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-chloroethyl)sulfane" RELATED [IUPAC:] synonym: "C4H8Cl2S" RELATED FORMULA [ChEBI:] synonym: "ClCCSCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QKSKPIVNLNLAAV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Lost" RELATED [NIST Chemistry WebBook:] synonym: "mustard gas" RELATED [ChemIDplus:] synonym: "Senfgas" RELATED [NIST Chemistry WebBook:] synonym: "sulfur mustard" RELATED [ChemIDplus:] synonym: "Yperite" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1733595 "Beilstein Registry Number" xref: ChemIDplus:505-60-2 "CAS Registry Number" xref: Gmelin:324535 "Gmelin Registry Number" xref: NIST Chemistry WebBook:505-60-2 "CAS Registry Number" is_a: CHEBI:23996 ! ethyl sulfide is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:25435 name: mutagen def: "An agent that increases the frequency of spontanenous mutation, usually by interacting directly with DNA and causing it damage, including base substitution." [] synonym: "mutagene" RELATED [ChEBI:] synonym: "mutagenes" RELATED [ChEBI:] synonym: "mutagenic agent" RELATED [ChEBI:] synonym: "mutageno" RELATED [ChEBI:] synonym: "mutagenos" RELATED [ChEBI:] synonym: "mutagens" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:25436 name: mycolate is_a: CHEBI:25437 ! mycolates [Term] id: CHEBI:25437 name: mycolates is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:25438 name: mycolic acid def: "Mycolic acids are long fatty acids found in the cell walls of the mycolata taxon, a group of bacteria that includes Mycobacterium tuberculosis, the causative agent of the disease tuberculosis." [] synonym: "mycolic acids" RELATED [ChEBI:] is_a: CHEBI:35819 ! branched-chain fatty acid [Term] id: CHEBI:25439 name: mycolyl group is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:2544 name: albanol A is_a: CHEBI:38164 ! organic heteropentacyclic compound is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:25441 name: mycothiols is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:25442 name: mycotoxin def: "Poisonous substance produced by fungi." [] synonym: "fungal toxins" RELATED [ChEBI:] synonym: "mycotoxins" RELATED [ChEBI:] is_a: CHEBI:27026 ! toxin [Term] id: CHEBI:25443 name: myo-inositol bisphosphate synonym: "myo-inositol bisphosphates" RELATED [ChEBI:] is_a: CHEBI:18087 ! myo-inositol polyphosphate [Term] id: CHEBI:25444 name: myo-inositol cyclic phosphate synonym: "myo-inositol cyclic phosphates" RELATED [ChEBI:] is_a: CHEBI:25448 ! myo-inositol phosphate [Term] id: CHEBI:25445 name: myo-inositol hexakisphosphates is_a: CHEBI:18087 ! myo-inositol polyphosphate [Term] id: CHEBI:25446 name: myo-inositol monophosphate synonym: "myo-inositol monophosphates" RELATED [ChEBI:] is_a: CHEBI:25448 ! myo-inositol phosphate [Term] id: CHEBI:25447 name: myo-inositol pentakisphosphate synonym: "myo-inositol pentakisphosphates" RELATED [ChEBI:] is_a: CHEBI:18087 ! myo-inositol polyphosphate [Term] id: CHEBI:25448 name: myo-inositol phosphate synonym: "myo-inositol phosphates" RELATED [ChEBI:] is_a: CHEBI:24846 ! inositol phosphate [Term] id: CHEBI:25449 name: myo-inositol tetrakisphosphate synonym: "myo-inositol tetrakisphosphates" RELATED [ChEBI:] is_a: CHEBI:18087 ! myo-inositol polyphosphate [Term] id: CHEBI:254496 name: 7,12-dimethyltetraphene alt_id: CHEBI:59032 def: "A tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke." [] synonym: "1,4-Dimethyl-2,3-benzphenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "6,7-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethyl-1:2-benz(a)anthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethylbenz(a)anthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethylbenzanthracene" RELATED [ChemIDplus:] synonym: "7,12-Dimethylbenzanthrancene" RELATED [ChemIDplus:] synonym: "7,12-dimethylbenzo[a]anthracene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,12-dimethylbenzo[a]anthracene" RELATED [ChEBI:] synonym: "7,12-DMBA" RELATED [NIST Chemistry WebBook:] synonym: "9,10-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus:] synonym: "9,10-Dimethyl-1,2-benzanthrazen" RELATED [ChemIDplus:] synonym: "9,10-Dimethylbenz(a)anthracene" RELATED [NIST Chemistry WebBook:] synonym: "C20H16" RELATED FORMULA [ChEBI:] synonym: "Cc1c2ccccc2c(C)c2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "DMBA" RELATED [ChEBI:] synonym: "InChI=1/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ARSRBNBHOADGJU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:1912135 "Beilstein Registry Number" xref: ChemIDplus:57-97-6 "CAS Registry Number" xref: CiteXplore:7561049 "PubMed citation" xref: Gmelin:263937 "Gmelin Registry Number" xref: NIST Chemistry WebBook:57-97-6 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:51067 ! tetraphenes relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:25450 name: myo-inositol trisphosphate synonym: "myo-inositol trisphosphates" RELATED [ChEBI:] is_a: CHEBI:18087 ! myo-inositol polyphosphate [Term] id: CHEBI:25453 name: myricyl group synonym: "C30H61" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]29-" RELATED [IUPAC:] synonym: "melissyl" RELATED [ChEBI:] synonym: "myricyl" RELATED [ChEBI:] synonym: "triacontyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:31006 ! triacontane [Term] id: CHEBI:25455 name: myristoyl amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:25456 name: myristoyl group synonym: "C14H27O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]12-CO-" RELATED [IUPAC:] synonym: "Myr" RELATED [CBN:] synonym: "myristoyl" RELATED [CBN:] synonym: "tetradecanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:28875 ! myristic acid [Term] id: CHEBI:25457 name: myristyl group synonym: "C14H29" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]13-" RELATED [IUPAC:] synonym: "myristyl" RELATED [ChEBI:] synonym: "tetradecyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:41253 ! tetradecane [Term] id: CHEBI:25461 name: myxothiazol def: "A 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase." [] synonym: "(+)-myxothiazol" RELATED [ChEBI:] synonym: "(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-2,4'-bi-1,3-thiazol-4-yl}hepta-2,6-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H33N3O3S2" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H](\\C=C\\c1csc(n1)-c1csc(n1)C(C)\\C=C\\C=C\\C(C)C)[C@@H](C)C(\\OC)=C/C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1/f/h26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XKTFQMCPGMTBMD-WAZGDBOIDY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:76706-55-3 "CAS Registry Number" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:25468 name: naphthaldehydes is_a: CHEBI:33855 ! arenecarbaldehyde [Term] id: CHEBI:25470 name: naphthalenedisulfonate is_a: CHEBI:25478 ! naphthalenesulfonate [Term] id: CHEBI:25471 name: naphthalenemonosulfonate is_a: CHEBI:25478 ! naphthalenesulfonate [Term] id: CHEBI:25472 name: naphthalene-1,6-disulfonate(2-) def: "A naphthalenedisulfonate that has formula C10H6O6S2." [] synonym: "1,6-naphthalenedisulfonate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2/fC10H6O6S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HEWDOWUUTBCVJP-GLTNTTGICZ" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,6-disulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3912756 "Beilstein Registry Number" xref: ChEBI:c0317 "UM-BBD compID" xref: Gmelin:437609 "Gmelin Registry Number" is_a: CHEBI:25470 ! naphthalenedisulfonate [Term] id: CHEBI:25474 name: naphthalene-1-sulfonate alt_id: CHEBI:156149 def: "A naphthalenemonosulfonate that has formula C10H7O3S." [] synonym: "1-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "alpha-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "C10H7O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1/fC10H7O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSZYNBSKGUBXEH-TYJARXJDCQ" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1-sulfonate(1-)" RELATED [ChEBI:] xref: Beilstein:3611363 "Beilstein Registry Number" xref: ChEBI:c0320 "UM-BBD compID" xref: Gmelin:331957 "Gmelin Registry Number" is_a: CHEBI:25471 ! naphthalenemonosulfonate [Term] id: CHEBI:25475 name: naphthalene-2,6-disulfonate(2-) def: "A naphthalenedisulfonate that has formula C10H6O6S2." [] synonym: "2,6-naphthalenedisulfonate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2/fC10H6O6S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FITZJYAVATZPMJ-GLTNTTGICP" RELATED InChIKey [ChEBI:] synonym: "naphthalene-2,6-disulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3625329 "Beilstein Registry Number" xref: ChEBI:c0319 "UM-BBD compID" xref: Gmelin:334485 "Gmelin Registry Number" is_a: CHEBI:25470 ! naphthalenedisulfonate [Term] id: CHEBI:25476 name: naphthalene-2-sulfonate def: "A naphthalenemonosulfonate that has formula C10H7O3S." [] synonym: "2-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "beta-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "C10H7O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1/fC10H7O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVBGVZZKJNLNJU-TYJARXJDCT" RELATED InChIKey [ChEBI:] synonym: "naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-2-sulfonate(1-)" RELATED [ChEBI:] xref: Beilstein:3547946 "Beilstein Registry Number" xref: ChEBI:c0321 "UM-BBD compID" xref: Gmelin:331946 "Gmelin Registry Number" is_a: CHEBI:25471 ! naphthalenemonosulfonate [Term] id: CHEBI:25477 name: naphthalenes is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:25478 name: naphthalenesulfonate is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:25479 name: naphthalenone is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:25480 name: naphthohydroquinone antibiotic is_a: CHEBI:49319 ! carbocyclic antibiotic is_a: CHEBI:51475 ! naphthohydroquinone [Term] id: CHEBI:25481 name: naphthoquinone is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25482 name: naphthoate synonym: "C11H7O2" RELATED FORMULA [ChEBI:] synonym: "naphthalenecarboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:25483 name: naphthoic acid synonym: "C11H8O2" RELATED FORMULA [ChEBI:] synonym: "naphthalenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:2549 name: albuterol alt_id: CHEBI:134094 def: "A phenylethanolamine that has formula C13H21NO3." [] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Albuterol" EXACT [KEGG DRUG:] synonym: "C13H21NO3" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDAUXUAQIAJITI-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Proventil" RELATED [KEGG DRUG:] synonym: "Salbutamol" RELATED [ChemIDplus:] xref: ChemIDplus:18559-94-9 "CAS Registry Number" xref: KEGG DRUG:18559-94-9 "CAS Registry Number" xref: KEGG DRUG:D02147 "KEGG DRUG" is_a: CHEBI:25990 ! phenylethanolamines is_a: CHEBI:32863 ! secondary amine relationship: has_role CHEBI:35523 ! bronchodilator agent [Term] id: CHEBI:25491 name: nematicide def: "A substance used to destroy pests of the phylum Nematoda (roundworms)." [] synonym: "nematicides" RELATED [ChEBI:] synonym: "nematocide" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:25492 name: neo-inositol def: "An inositol that has formula C6H12O6." [] synonym: "(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3/4,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-DCLYFUHFBU" RELATED InChIKey [ChEBI:] synonym: "neo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24848 ! inositol [Term] id: CHEBI:25495 name: neohesperidoside synonym: "neohesperidoside" EXACT [ChEBI:] synonym: "neohesperidosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:25496 name: neolignane is_a: CHEBI:25497 ! neolignan [Term] id: CHEBI:25497 name: neolignan is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:25498 name: neonicotinamides is_a: CHEBI:25540 ! nicotinoid insectides [Term] id: CHEBI:2550 name: albuterol sulfate is_a: CHEBI:38016 ! ethanolamine sulfate salt relationship: has_functional_parent CHEBI:2549 ! albuterol [Term] id: CHEBI:25500 name: neopterins is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:25501 name: neoxanthin is_a: CHEBI:35307 ! epoxycarotenol [Term] id: CHEBI:25503 name: nervonoyl group synonym: "(15Z)-tetracos-15-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-tetracos-15-enoyl" RELATED [ChEBI:] synonym: "C24H45O" RELATED FORMULA [ChEBI:] synonym: "cis-15-tetracosenoyl" RELATED [CBN:] synonym: "Ner" RELATED [CBN:] synonym: "nervonoyl" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:25505 name: neuraminate def: "A member of the neuraminates that has formula C9H16NO8." [] synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C(=O)C([O-])=O)[C@]([H])(O)[C@@]([H])(N)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C9H16NO8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p-1/t3-,5+,6+,7+,8+/m0/s1/fC9H16NO8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQINXKOTJQCISL-RFHVGGGDDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:25506 ! neuraminates relationship: is_conjugate_base_of CHEBI:27851 ! keto-neuraminic acid [Term] id: CHEBI:25506 name: neuraminates is_a: CHEBI:24961 ! ketoaldonate relationship: is_conjugate_base_of CHEBI:25508 ! neuraminic acids [Term] id: CHEBI:25508 name: neuraminic acids is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:28963 ! amino sugar relationship: is_conjugate_acid_of CHEBI:25506 ! neuraminates [Term] id: CHEBI:25509 name: neuraminosyl group is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:25510 name: neuraminoyl group synonym: "(2R,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carbonyl" RELATED [IUPAC:] synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO7" RELATED FORMULA [ChEBI:] synonym: "neuraminoyl" RELATED [ChEBI:] is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:25512 name: neurotransmitter def: "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell." [] synonym: "neurotransmitters" RELATED [ChEBI:] is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:25513 name: neutral glycosphingolipid alt_id: CHEBI:7543 is_a: CHEBI:24402 ! glycosphingolipid [Term] id: CHEBI:25516 name: nickel cation synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "nickel cation" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel cations" RELATED [ChEBI:] is_a: CHEBI:33515 ! transition element cation [Term] id: CHEBI:25519 name: nickel tetrapyrrole synonym: "nickel-tetrapyrrole coenzymes" RELATED [ChEBI:] synonym: "nickel-tetrapyrroles" RELATED [ChEBI:] is_a: CHEBI:33909 ! metallotetrapyrrole [Term] id: CHEBI:25520 name: nicotianamine def: "A mugineic acid that has formula C12H21N3O6." [] synonym: "1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-HHCUJAEKCT" RELATED InChIKey [ChEBI:] synonym: "N-(N-(3-amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:34441-14-0 "CAS Registry Number" is_a: CHEBI:25427 ! mugineic acids [Term] id: CHEBI:25523 name: NADP def: "Abbreviation for nicotinamide-adenine dinucleotide phosphate when its oxidation state is unknown or unspecified." [] synonym: "nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] is_a: CHEBI:25524 ! NAD(P) [Term] id: CHEBI:25524 name: NAD(P) def: "A coenzyme that may be NAD or NADP." [] is_a: CHEBI:37007 ! nicotinamide dinucleotide relationship: has_role CHEBI:23354 ! coenzyme [Term] id: CHEBI:25526 name: N-glycosylnicotinamide synonym: "N-glycosylnicotinamides" RELATED [ChEBI:] is_a: CHEBI:36979 ! N-glycosylpyridine relationship: has_functional_parent CHEBI:17154 ! nicotinamide [Term] id: CHEBI:25527 name: nicotinamide nucleotide synonym: "nicotinamide nucleotides" RELATED [ChEBI:] is_a: CHEBI:36980 ! pyridine nucleotide [Term] id: CHEBI:25529 name: pyridinecarboxamide synonym: "pyridinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:25533 name: N-glycosylnicotinate is_a: CHEBI:36979 ! N-glycosylpyridine relationship: has_functional_parent CHEBI:32544 ! nicotinate [Term] id: CHEBI:25534 name: nicotinic acid nucleotide synonym: "nicotinic acid nucleotides" RELATED [ChEBI:] is_a: CHEBI:36980 ! pyridine nucleotide [Term] id: CHEBI:25540 name: nicotinoid insectides is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:25541 name: nigerans is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:25543 name: nitramine def: "Amines substituted at N with a nitro group (a contracted form of N-nitroamines); they are thus amides of nitric acid, and the class is composed of nitramide, O2NNH2, and its derivatives formed by substitution." [] synonym: "N-nitroamines" RELATED [IUPAC:] synonym: "nitramines" RELATED [ChEBI:] synonym: "nitramines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38780 ! N-nitro compound [Term] id: CHEBI:25548 name: nitrilotriacetate(3-) def: "A NTA that has formula C6H6NO6." [] synonym: "2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/fC6H6NO6/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-GGTPVMASCW" RELATED InChIKey [ChEBI:] synonym: "nitrilotriacetate" RELATED [UM-BBD:] synonym: "nitrilotriacetic acid ion(3-)" RELATED [ChemIDplus:] synonym: "nta(3-)" RELATED [IUPAC:] xref: Beilstein:3550639 "Beilstein Registry Number" xref: ChemIDplus:28528-44-1 "CAS Registry Number" xref: Gmelin:50722 "Gmelin Registry Number" xref: UM-BBD:c0557 "UM-BBD compID" is_a: CHEBI:39054 ! NTA relationship: is_conjugate_base_of CHEBI:39056 ! nitrilotriacetate(2-) [Term] id: CHEBI:25549 name: nitrites is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_functional_parent CHEBI:25567 ! nitrous acid [Term] id: CHEBI:2555 name: aldicarb alt_id: CHEBI:245458 def: "A carbamate ester that has formula C7H14N2O2S." [] synonym: "(1E)-2-Methyl-1-(([(methylamino)carbonyl]oxy)imino)-2-(methylsulfanyl)propane" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "Aldicarb" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)O\\N=C\\C(C)(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QGLZXHRNAYXIBU-RVKZGWQMDN" RELATED InChIKey [ChEBI:] xref: Beilstein:2046931 "Beilstein Registry Number" xref: ChemIDplus:116-06-3 "CAS Registry Number" xref: KEGG COMPOUND:116-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C11015 "KEGG COMPOUND" xref: NIST Chemistry WebBook:116-06-3 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:25550 name: nitroaniline is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:25552 name: nitrobenzoate synonym: "nitrobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:25553 name: nitrobenzoic acid synonym: "nitrobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:25555 name: nitrogen atom synonym: "7N" RELATED [IUPAC:] synonym: "azote" RELATED [IUPAC:] synonym: "N" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "nitrogen" RELATED [ChEBI:] synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogeno" RELATED [ChEBI:] synonym: "Stickstoff" RELATED [ChEBI:] xref: WebElements:N "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:25558 name: organonitrogen heterocyclic antibiotic synonym: "organonitrogen heterocyclic antibiotics" RELATED [ChEBI:] is_a: CHEBI:24531 ! heterocyclic antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:25560 name: nitroglycerol is_a: CHEBI:28787 ! nitroglycerin [Term] id: CHEBI:25562 name: nitrophenol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:25566 name: nitrotoluene is_a: CHEBI:27024 ! toluenes [Term] id: CHEBI:25567 name: nitrous acid def: "A nitrogen oxoacid that has formula HNO2." [] synonym: "[H]ON=O" RELATED SMILES [ChEBI:] synonym: "[NO(OH)]" RELATED [IUPAC:] synonym: "dioxonitric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO2" RELATED [IUPAC:] synonym: "HNO2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "hydrogen dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HNO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=IOVCWXUNBOPUCH-QEZKKOIZCP" RELATED InChIKey [ChEBI:] synonym: "nitrosyl hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "nitrous acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7782-77-6 "CAS Registry Number" xref: Gmelin:983 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-77-6 "CAS Registry Number" is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:16301 ! nitrite [Term] id: CHEBI:25569 name: nocardic acid is_a: CHEBI:25438 ! mycolic acid [Term] id: CHEBI:25572 name: nocardicin synonym: "nocardicins" RELATED [ChEBI:] is_a: CHEBI:24983 ! ketoxime is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:35627 ! beta-lactam is_a: CHEBI:38777 ! azetidines [Term] id: CHEBI:25573 name: nodulation factor def: "A role played by signal molecules produced by the symbiotic bacteria that trigger nodule formation (typically on the host plant roots)." [] synonym: "NF" RELATED [ChEBI:] synonym: "nod factor" RELATED [ChEBI:] synonym: "nodulation factors" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:25575 name: nonadienedioate synonym: "nonadienedioates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:25576 name: nonadienedioic acid synonym: "nonadienedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:25579 name: nonanone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:25580 name: nonanoyl group synonym: "C9H17O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]7-CO-" RELATED [IUPAC:] synonym: "Nno" RELATED [CBN:] synonym: "nonanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonoyl" RELATED [ChEBI:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:29019 ! nonanoic acid [Term] id: CHEBI:25582 name: nonaprenol is_a: CHEBI:26199 ! polyprenol [Term] id: CHEBI:25585 name: nonmetal atom synonym: "Nichtmetall" RELATED [ChEBI:] synonym: "Nichtmetalle" RELATED [ChEBI:] synonym: "no metal" RELATED [ChEBI:] synonym: "no metales" RELATED [ChEBI:] synonym: "non-metal" RELATED [ChEBI:] synonym: "non-metaux" RELATED [ChEBI:] synonym: "nonmetal" RELATED [ChEBI:] synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC:] synonym: "nonmetals" RELATED [ChEBI:] is_a: CHEBI:33250 ! atom [Term] id: CHEBI:255850 name: 2-isopropyl-3-methoxypyrazine alt_id: CHEBI:43452 is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:25588 name: nonpolar amino acid is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:25589 name: nonyl group synonym: "C9H19" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]8-" RELATED [IUPAC:] synonym: "Nn" RELATED [CBN:] synonym: "nonan-1-yl" RELATED [ChEBI:] synonym: "nonyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32892 ! nonane [Term] id: CHEBI:2559 name: aldohexose 6-phosphate synonym: "Aldohexose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03251 "KEGG COMPOUND" is_a: CHEBI:47877 ! hexose 6-phosphate [Term] id: CHEBI:25590 name: norbornane monoterpenoid synonym: "norbornane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:22912 ! bornane monoterpenoid [Term] id: CHEBI:255900 name: 2-isobutyl-3-methoxypyrazine alt_id: CHEBI:45113 is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:25591 name: norcoclaurine is_a: CHEBI:22750 ! benzylisoquinoline alkaloid is_a: CHEBI:24923 ! isoquinolinol is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline [Term] id: CHEBI:25604 name: nucleotide-(amino alcohol)s is_a: CHEBI:22478 ! amino alcohol is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:25605 name: nucleoside antibiotic is_a: CHEBI:22582 ! antibiotic [Term] id: CHEBI:25608 name: nucleoside phosphate synonym: "nucleoside phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester relationship: has_functional_parent CHEBI:33838 ! nucleoside [Term] id: CHEBI:25609 name: nucleotide-sugar synonym: "nucleotide-sugar" EXACT [ChEBI:] synonym: "nucleotide-sugars" RELATED [ChEBI:] is_a: CHEBI:35241 ! nucleotide-carbohydrate is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:25613 name: nucleotidyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:25614 name: nylons is_a: CHEBI:35703 ! xenobiotic [Term] id: CHEBI:25615 name: nystanin is_a: CHEBI:26177 ! polyene antibiotic [Term] id: CHEBI:25618 name: o-hydroxyaminobenzoate is_a: CHEBI:22494 ! aminobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate [Term] id: CHEBI:25619 name: 2-nitrobenzoate def: "A nitrobenzoate that has formula C7H4NO4." [] synonym: "2-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1/fC7H4NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLAMLWHELXOEJZ-WFAFYVQOCP" RELATED InChIKey [ChEBI:] synonym: "o-Nitrobenzoate" RELATED [UM-BBD:] xref: Beilstein:1877429 "Beilstein Registry Number" xref: ChEBI:c0771 "UM-BBD compID" is_a: CHEBI:25552 ! nitrobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:25620 ! 2-nitrobenzoic acid [Term] id: CHEBI:25620 name: 2-nitrobenzoic acid alt_id: CHEBI:288146 def: "A nitrobenzoic acid that has formula C7H5NO4." [] synonym: "2-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLAMLWHELXOEJZ-BGGKNDAXCM" RELATED InChIKey [ChEBI:] synonym: "o-Carboxynitrobenzene" RELATED [ChemIDplus:] synonym: "o-Nitrobenzoic acid" RELATED [ChemIDplus:] synonym: "OC(=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:552-16-9 "CAS Registry Number" xref: NIST Chemistry WebBook:552-16-9 "CAS Registry Number" is_a: CHEBI:25553 ! nitrobenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:25619 ! 2-nitrobenzoate [Term] id: CHEBI:25622 name: o-quinone is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25626 name: octadecadienoate synonym: "octadecadienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:57560 ! long-chain fatty acid anion [Term] id: CHEBI:25627 name: octadecadienoic acid synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "octadecadienoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:26764-25-0 "CAS Registry Number" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:25629 name: stearate alt_id: CHEBI:231588 def: "A long-chain fatty acid anion that has formula C18H35O2." [] synonym: "C18H35O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]16-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1/fC18H35O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIQXTHQIDYTFRH-CSNDEJRFCK" RELATED InChIKey [ChEBI:] synonym: "octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Stearate" EXACT [KEGG COMPOUND:] synonym: "stearate" EXACT [ChemIDplus:] synonym: "stearic acid, ion(1-)" RELATED [ChemIDplus:] xref: Beilstein:3590530 "Beilstein Registry Number" xref: ChemIDplus:646-29-7 "CAS Registry Number" xref: Gmelin:344065 "Gmelin Registry Number" xref: KEGG COMPOUND:C01530 "KEGG COMPOUND" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:28842 ! stearic acid [Term] id: CHEBI:25633 name: octadecatrienoic acid synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "octadecatrienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:25634 name: octadecenoic acid synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "octadecenoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:26764-26-1 "CAS Registry Number" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:25635 name: octadecenynoic acid synonym: "octadecenynoic acids" RELATED [ChEBI:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25380 ! acetylenic fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:25636 name: octadienediol synonym: "octadienediols" RELATED [ChEBI:] is_a: CHEBI:23824 ! diol [Term] id: CHEBI:25637 name: octadienoate is_a: CHEBI:2580 ! unsaturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion [Term] id: CHEBI:25638 name: octadienoic acid is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid [Term] id: CHEBI:25639 name: octadienol is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:25640 name: octamethylcyclotetrasiloxane def: "A cyclosiloxane that has formula C8H24O4Si4." [] synonym: "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane" RELATED [IUPAC:] synonym: "C8H24O4Si4" RELATED FORMULA [ChEBI:] synonym: "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1" RELATED SMILES [ChEBI:] synonym: "cyclic dimethylsiloxane tetramer" RELATED [ChemIDplus:] synonym: "InChI=1/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMMGMWAXVFQUOA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Octamethylcyclotetrasiloxane" EXACT [ChemIDplus:] synonym: "Oktamethylzyklotetrasiloxan" RELATED [ChEBI:] xref: ChemIDplus:1787074 "Beilstein Registry Number" xref: ChemIDplus:556-67-2 "CAS Registry Number" xref: Gmelin:408865 "Gmelin Registry Number" xref: NIST Chemistry WebBook:556-67-2 "CAS Registry Number" xref: UM-BBD:c0578 "UM-BBD compID" is_a: CHEBI:25713 ! organosilicon compound is_a: CHEBI:48144 ! cyclosiloxane relationship: has_parent_hydride CHEBI:48145 ! cyclotetrasiloxane [Term] id: CHEBI:25644 name: octyl hydroperoxide def: "A peroxol that has formula C8H18O2." [] synonym: "1-octyl hydroperoxide" RELATED [UM-BBD:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCOO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BESWQAXCVAOXFV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "n-octyl hydroperoxide" RELATED [UM-BBD:] synonym: "octane hydroperoxide" RELATED [UM-BBD:] synonym: "octaneperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "octyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1698104 "Beilstein Registry Number" xref: UM-BBD:7530-07-6 "CAS Registry Number" xref: UM-BBD:c0608 "UM-BBD compID" is_a: CHEBI:35924 ! peroxol [Term] id: CHEBI:25646 name: octanoate alt_id: CHEBI:125842 def: "A medium-chain fatty acid anion that has formula C8H15O2." [] synonym: "C8H15O2" RELATED FORMULA [ChEBI:] synonym: "caprylate" RELATED [ChemIDplus:] synonym: "CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]6-COO(-)" RELATED [ChEBI:] synonym: "InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1/fC8H15O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWZKQHOCKIZLMA-BIDOXBKACN" RELATED InChIKey [ChEBI:] synonym: "octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "octanoic acid, ion(1-)" RELATED [ChemIDplus:] xref: Beilstein:3588079 "Beilstein Registry Number" xref: ChEBI:c0047 "UM-BBD compID" xref: ChemIDplus:74-81-7 "CAS Registry Number" xref: Gmelin:329219 "Gmelin Registry Number" is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:28837 ! octanoic acid [Term] id: CHEBI:25650 name: octanoyl group synonym: "C8H15O" RELATED FORMULA [ChEBI:] synonym: "capryloyl" RELATED [ChEBI:] synonym: "caprylyl" RELATED [ChEBI:] synonym: "CH3-[CH2]6-CO-" RELATED [ChEBI:] synonym: "Oco" RELATED [CBN:] synonym: "octanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:28837 ! octanoic acid [Term] id: CHEBI:25653 name: octatrienoate is_a: CHEBI:2580 ! unsaturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion [Term] id: CHEBI:25654 name: octatrienoic acid is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid [Term] id: CHEBI:25656 name: octose def: "An eight-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldooctose) or a ketone group at position 2 (ketooctose)." [] synonym: "octose" EXACT [ChEBI:] synonym: "octoses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:25657 name: octyl group synonym: "C8H17" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]7-" RELATED [IUPAC:] synonym: "Oc" RELATED [CBN:] synonym: "octan-1-yl" RELATED [ChEBI:] synonym: "octyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:17590 ! octane [Term] id: CHEBI:2566 name: alendronate sodium def: "An organic sodium salt that has formula C4H12NO7P2.3H2O.Na." [] synonym: "Adronat" RELATED BRAND_NAME [DrugBank:] synonym: "Alendros" RELATED BRAND_NAME [DrugBank:] synonym: "Arendal" RELATED BRAND_NAME [DrugBank:] synonym: "C4H12NO7P2.3H2O.Na" RELATED FORMULA [KEGG DRUG:] synonym: "C4H18NNaO10P2" RELATED FORMULA [ChEBI:] synonym: "Fosamax" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1/fC4H12NO7P2.Na.3H2O/h7-8,10H;;;;/q-1;m;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSBSVSZJRSITC-CBOPLROHCH" RELATED InChIKey [ChEBI:] synonym: "Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate" RELATED [ChemIDplus:] synonym: "O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6947932 "Beilstein Registry Number" xref: ChemIDplus:121268-17-5 "CAS Registry Number" xref: DrugBank:DB00630 "DrugBank" xref: KEGG DRUG:D00939 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:2567 ! alendronic acid [Term] id: CHEBI:25661 name: oleandomycins is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:25667 name: oleoyl group synonym: "(9Z)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-octadec-9-enoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "cis-9-octadecenoyl" RELATED [CBN:] synonym: "Ole" RELATED [CBN:] synonym: "oleoyl" RELATED [ChEBI:] is_a: CHEBI:50500 ! octadec-9-enoyl group relationship: is_substituent_group_from CHEBI:16196 ! oleic acid [Term] id: CHEBI:2567 name: alendronic acid alt_id: CHEBI:128699 alt_id: CHEBI:170674 alt_id: CHEBI:420867 alt_id: CHEBI:567255 synonym: "(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-Amino-1-hydroxybutylidene)bisphosphonic acid" RELATED [KEGG COMPOUND:] synonym: "acide alendronique" RELATED INN [ChemIDplus:] synonym: "acido alendronico" RELATED INN [ChemIDplus:] synonym: "acidum alendronicum" RELATED INN [ChemIDplus:] synonym: "Alendronate" RELATED [KEGG COMPOUND:] synonym: "Alendronic acid" EXACT [KEGG COMPOUND:] synonym: "alendronic acid" RELATED INN [ChemIDplus:] synonym: "InChI=1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/f/h7-8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGSPWJRAVKPPFI-WMXLOSIUCK" RELATED InChIKey [ChEBI:] synonym: "NCCCC(O)(P(O)(O)=O)P(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2275403 "Beilstein Registry Number" xref: ChemIDplus:66376-36-1 "CAS Registry Number" xref: DrugBank:DB00630 "DrugBank" xref: KEGG COMPOUND:C07752 "KEGG COMPOUND" xref: Patent:BE903519 "Patent" xref: Patent:US4705651 "Patent" is_a: CHEBI:26069 ! phosphonic acids relationship: has_functional_parent CHEBI:44976 ! phosphonic acid relationship: has_role CHEBI:50643 ! farnesyl pyrophosphate synthetase inhibitor relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: is_conjugate_acid_of CHEBI:50647 ! alendronate(1-) [Term] id: CHEBI:25670 name: oleyl group synonym: "(9Z)-octadec-9-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H35" RELATED FORMULA [ChEBI:] synonym: "Z-octadec-9-enyl group" RELATED [ChEBI:] is_a: CHEBI:37614 ! alkenyl group relationship: is_substituent_group_from CHEBI:37604 ! cis-octadec-9-ene [Term] id: CHEBI:25671 name: oligoglycosylglucoses is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:25673 name: oligomeric flavanone synonym: "oligomeric flavanones" RELATED [ChEBI:] is_a: CHEBI:28863 ! flavanones [Term] id: CHEBI:25675 name: oligomycin is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:20854 ! ATP synthase inhibitors [Term] id: CHEBI:25676 name: oligopeptide def: "Any molecule that contains a small number (usually 2 to 10) amino-acid residues connected by peptide linkages." [] synonym: "Oligopeptid" RELATED [ChEBI:] synonym: "oligopeptides" EXACT IUPAC_NAME [IUPAC:] synonym: "oligopeptido" RELATED [ChEBI:] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:25681 name: omega-3 fatty acid def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-3 position, i.e., the third bond from the methyl end of the fatty acid." [] synonym: "omega-3 fatty acid" EXACT [ChEBI:] synonym: "omega-3 fatty acids" RELATED [ChEBI:] xref: CiteXplore:15555528 "PubMed citation" xref: CiteXplore:16741195 "PubMed citation" is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:25682 name: N(omega),N'(omega)-dimethyl-L-arginine def: "A methyl-L-arginine that has formula C8H18N4O2." [] synonym: "(2S)-2-amino-5-(N',N''-dimethylcarbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "(S)-2-amino-5-(N',N''-dimethylguanidino)pentanoic acid" RELATED [ChEBI:] synonym: "C8H18N4O2" RELATED FORMULA [ChEBI:] synonym: "CN\\C(NCCC[C@H](N)C(O)=O)=N/C" RELATED SMILES [ChEBI:] synonym: "Guanidino-N(1),N(2)-dimethylarginine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1/f/h10,12-13H/b11-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=HVPFXCBJHIIJGS-KJFUFYEZDF" RELATED InChIKey [ChEBI:] synonym: "N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(G1),N(G2)-Dimethylarginine" RELATED [ChemIDplus:] synonym: "N,N'-Dimethylarginine" RELATED [ChemIDplus:] synonym: "omega-N,omega-N'-dimethyl-L-arginine" RELATED [ChEBI:] synonym: "symmetric dimethylarginine" RELATED [ChEBI:] xref: Beilstein:7973080 "Beilstein Registry Number" xref: ChemIDplus:30344-00-4 "CAS Registry Number" is_a: CHEBI:25265 ! methyl-L-arginine [Term] id: CHEBI:2569 name: alfentanil def: "A piperidine compound having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position." [] synonym: "alfentanil" RELATED INN [KEGG DRUG:] synonym: "alfentanilum" RELATED INN [DrugBank:] synonym: "Alfentanyl" RELATED [DrugBank:] synonym: "C21H32N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBPHNDTYPBSNI-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide" RELATED [ChemIDplus:] synonym: "N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1188293 "Beilstein Registry Number" xref: ChemIDplus:71195-58-9 "CAS Registry Number" xref: DrugBank:DB00802 "DrugBank" xref: KEGG COMPOUND:71195-58-9 "CAS Registry Number" xref: KEGG COMPOUND:C08005 "KEGG COMPOUND" xref: KEGG DRUG:71195-58-9 "CAS Registry Number" xref: KEGG DRUG:D07122 "KEGG DRUG" xref: Patent:DE2819873 "Patent" xref: Patent:US4167574 "Patent" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:38877 ! intravenous anaesthetic relationship: has_role CHEBI:49110 ! peripheral nervous system drug relationship: has_role CHEBI:50136 ! mu-opioid agonist [Term] id: CHEBI:25690 name: ommatin is_a: CHEBI:25692 ! ommochrome [Term] id: CHEBI:25691 name: ommin is_a: CHEBI:25692 ! ommochrome [Term] id: CHEBI:25692 name: ommochrome is_a: CHEBI:25970 ! phenoxazine relationship: has_role CHEBI:26130 ! biological pigment [Term] id: CHEBI:25693 name: organic heteromonocyclic compound synonym: "organic heteromonocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33670 ! heteromonocyclic compound [Term] id: CHEBI:25696 name: organic anion synonym: "organic anions" RELATED [ChEBI:] is_a: CHEBI:22563 ! anion is_a: CHEBI:25699 ! organic ion [Term] id: CHEBI:25697 name: organic cation synonym: "organic cations" RELATED [ChEBI:] is_a: CHEBI:25699 ! organic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:25698 name: ether def: "A compound ROR (where R is not H)." [] synonym: "[*]O[*]" RELATED SMILES [ChEBI:] synonym: "ether" EXACT IUPAC_NAME [IUPAC:] synonym: "ethers" EXACT IUPAC_NAME [IUPAC:] synonym: "ethers" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:25699 name: organic ion synonym: "organic ions" RELATED [ChEBI:] is_a: CHEBI:24870 ! ion is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:25701 name: organic oxide is_a: CHEBI:25741 ! oxide [Term] id: CHEBI:25702 name: organic peroxide def: "Compounds of structure ROOR' in which R and R' are organic groups." [] synonym: "O2R2" RELATED FORMULA [ChEBI:] synonym: "organic peroxides" RELATED [ChEBI:] synonym: "peroxides" RELATED [IUPAC:] is_a: CHEBI:25701 ! organic oxide is_a: CHEBI:25940 ! peroxides [Term] id: CHEBI:25703 name: organic phosphate synonym: "organic phosphate" EXACT [ChEBI:] synonym: "organic phosphates" RELATED [ChEBI:] is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26079 ! phosphoric acid derivative relationship: has_part CHEBI:26020 ! phosphate [Term] id: CHEBI:25704 name: organic sulfate def: "Compounds of the general formula SO3HOR where R is an organyl group" [] synonym: "organic sulfates" RELATED [ChEBI:] is_a: CHEBI:26820 ! sulfates is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:37826 ! sulfuric acid derivative relationship: is_conjugate_acid_of CHEBI:58958 ! organosulfate oxoanion [Term] id: CHEBI:25705 name: organochlorine insecticide synonym: "chlororganische Insektizide" RELATED [ChEBI:] synonym: "organochlorine insecticides" RELATED [ChEBI:] synonym: "Organochlorinsektizid" RELATED [ChEBI:] is_a: CHEBI:38656 ! organochlorine pesticide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:25706 name: organomercury compound def: "A compound containing at least one carbon-mercury bond." [] synonym: "organomercury compounds" RELATED [ChEBI:] is_a: CHEBI:25196 ! mercury molecular entity is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:25707 name: organometallic compound def: "A compound having bonds between one or more metal atoms and one or more carbon atoms of an organyl group." [] synonym: "metalloorganic compounds" RELATED [ChEBI:] synonym: "metalloorganics" RELATED [ChEBI:] synonym: "metalorganic compounds" RELATED [ChEBI:] synonym: "organometallic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "organometallics" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:25708 name: organophosphate insecticide synonym: "organophosphate insecticides" RELATED [ChEBI:] is_a: CHEBI:25711 ! organophosphorus insecticide [Term] id: CHEBI:2571 name: aliphatic alcohol is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:25710 name: organophosphorus compound def: "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters." [] synonym: "organophosphorus compound" EXACT [ChEBI:] synonym: "organophosphorus compounds" RELATED [ChEBI:] is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:33285 ! heteroorganic entity [Term] id: CHEBI:25711 name: organophosphorus insecticide synonym: "organophosphorus insecticides" RELATED [ChEBI:] is_a: CHEBI:39093 ! organophosphorus pesticide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:25712 name: organoselenium compound def: "An organoselenium compound is a compound containing at least one carbon-selenium bond." [] synonym: "organoselenium compound" EXACT [ChEBI:] synonym: "organoselenium compounds" RELATED [ChEBI:] is_a: CHEBI:26628 ! selenium molecular entity is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:25713 name: organosilicon compound def: "An organosilicon compound is a compound containing at least one carbon-silicon bond." [] synonym: "organosilicon compound" EXACT [ChEBI:] synonym: "organosilicon compounds" RELATED [ChEBI:] synonym: "silicoorganic compounds" RELATED [ChEBI:] is_a: CHEBI:26677 ! silicon molecular entity [Term] id: CHEBI:25715 name: organothiophosphate insecticide synonym: "organophosphorothioate insecticide" RELATED [ChEBI:] synonym: "organothiophosphate insecticides" RELATED [ChEBI:] is_a: CHEBI:25711 ! organophosphorus insecticide [Term] id: CHEBI:257152 name: 2-morpholin-4-yl-7-phenyl-4H-chromen-4-one alt_id: CHEBI:43783 is_a: CHEBI:23238 ! chromone is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:25716 name: organothiophosphorus compound def: "An organothiophosphorus compound is an organophosphorus compound which contains a phosphorus-sulfur bond." [] synonym: "organothiophosphorus compounds" RELATED [ChEBI:] is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:25717 name: organotin compound synonym: "organotin compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound is_a: CHEBI:27008 ! tin molecular entity [Term] id: CHEBI:25718 name: ornithines is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:25722 name: orotidine is_a: CHEBI:26447 ! pyrimidinemonocarboxylic acid is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:25728 name: osmolyte def: "A solute used by a cell under water stress to maintain cell volume." [] synonym: "osmolytes" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:25736 name: oxalurate is_a: CHEBI:16582 ! oxaluric acid [Term] id: CHEBI:25741 name: oxide def: "An oxide is a chemical compound of oxygen with other chemical elements." [] synonym: "oxide" EXACT [ChEBI:] synonym: "oxides" RELATED [ChEBI:] is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:25747 name: oxidized luciferins is_a: CHEBI:25078 ! luciferin [Term] id: CHEBI:25750 name: oxime def: "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes." [] synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI:] synonym: "oxime" EXACT [IUPAC:] synonym: "oximes" EXACT IUPAC_NAME [IUPAC:] synonym: "oximes" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:25751 name: oxindole-3-acetic acid is_a: CHEBI:24803 ! indole-3-acetic acids is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:25752 name: oxo-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:25753 name: oxo-5beta-cholanic acid synonym: "oxo-5beta-cholanic acid" EXACT [ChEBI:] synonym: "oxo-5beta-cholanic acids" RELATED [ChEBI:] is_a: CHEBI:36248 ! 5beta-cholanic acids relationship: has_functional_parent CHEBI:36238 ! 5beta-cholanic acid [Term] id: CHEBI:25754 name: oxo carboxylic acid def: "Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule." [] synonym: "oxo acids" RELATED [IUPAC:] synonym: "oxo carboxylic acids" RELATED [ChEBI:] synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:25781 name: hex-2-enedioate is_a: CHEBI:36191 ! hexenedioate relationship: is_conjugate_base_of CHEBI:36192 ! hex-2-enedioic acid [Term] id: CHEBI:25789 name: hexenedioic acid synonym: "hexenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:25798 name: oxopentanoate synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "oxopentanoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate [Term] id: CHEBI:25799 name: oxopentanoic acid synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:2580 name: unsaturated fatty acid anion is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:25801 name: oxoproline synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "oxoproline" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:26271 ! proline [Term] id: CHEBI:25805 name: oxygen atom def: "A chalcogen that has formula O." [] synonym: "8O" RELATED [IUPAC:] synonym: "[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxigeno" RELATED [ChEBI:] synonym: "oxygen" RELATED [ChEBI:] synonym: "oxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygene" RELATED [ChEBI:] synonym: "Sauerstoff" RELATED [ChEBI:] xref: ChEBI:C00007 "KEGG COMPOUND" xref: WebElements:O "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:25806 name: oxygen molecular entity synonym: "oxygen molecular entities" RELATED [ChEBI:] synonym: "oxygen molecular entity" EXACT [ChEBI:] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:25805 ! oxygen atom [Term] id: CHEBI:25807 name: organooxygen heterocyclic antibiotic is_a: CHEBI:24531 ! heterocyclic antibiotic [Term] id: CHEBI:25808 name: oxyneolignane is_a: CHEBI:25496 ! neolignane [Term] id: CHEBI:25810 name: oxopurine synonym: "oxopurines" RELATED [ChEBI:] is_a: CHEBI:26401 ! purines [Term] id: CHEBI:25812 name: ozone def: "A triatomic oxygen that has formula O3." [] synonym: "[O-][O+]=O" RELATED SMILES [ChEBI:] synonym: "[OO2]" RELATED [MolBase:] synonym: "InChI=1/O3/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CBENFWSGALASAD-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O3" RELATED [ChEBI:] synonym: "O3" RELATED [IUPAC:] synonym: "O3" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "Ozon" RELATED [ChEBI:] synonym: "ozone" EXACT IUPAC_NAME [IUPAC:] synonym: "ozone" EXACT [ChEBI:] synonym: "ozono" RELATED [ChEBI:] synonym: "trioxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxygene" RELATED [ChEBI:] synonym: "Trisauerstoff" RELATED [ChEBI:] xref: ChemIDplus:10028-15-6 "CAS Registry Number" xref: Gmelin:1101 "Gmelin Registry Number" xref: MolBase:931 "MolBase" xref: NIST Chemistry WebBook:10028-15-6 "CAS Registry Number" is_a: CHEBI:25362 ! homoatomic molecule is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33265 ! triatomic oxygen [Term] id: CHEBI:25813 name: p-N,N-bis(2-chloroethyl)aminophenylvaleric acid is_a: CHEBI:33856 ! aromatic amino acid is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:25814 name: p-N,N-bis(2-chloroethyl)amino-D-phenylalanine is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:25816 name: p-N,N-bis(2-chloroethyl)amino-L-phenylalanine is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:25818 name: 4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline def: "An organochlorine compound that has formula C12H18Cl2N2." [] synonym: "4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(bis(2-chloroethyl)amino)benzeneethanamine" RELATED [ChemIDplus:] synonym: "C12H18Cl2N2" RELATED FORMULA [ChEBI:] synonym: "CB 3034" RELATED [ChemIDplus:] synonym: "InChI=1/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PJKCNYLAFQAJDD-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "NCCc1ccc(cc1)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "p-(bis(2-chloroethyl)amino)phenethylamine" RELATED [ChemIDplus:] synonym: "p-N,N-di-(2-chloroethyl)aminophenylethylamine" RELATED [ChemIDplus:] xref: ChemIDplus:3292665 "Beilstein Registry Number" xref: ChemIDplus:58880-18-5 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:25822 name: p-cumate def: "A cumate that has formula C10H11O2." [] synonym: "4-(1-methylethyl)benzoate" RELATED [ChEBI:] synonym: "4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropylbenzoate" RELATED [ChEBI:] synonym: "C10H11O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1/fC10H11O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKMXAIVXVKGGFM-ZOUKSSJFCD" RELATED InChIKey [ChEBI:] synonym: "p-Cumate" EXACT [KEGG COMPOUND:] xref: Beilstein:3904935 "Beilstein Registry Number" xref: KEGG COMPOUND:C06578 "KEGG COMPOUND" xref: UM-BBD:c0378 "UM-BBD compID" is_a: CHEBI:23410 ! cumate relationship: is_conjugate_base_of CHEBI:28122 ! p-cumic acid [Term] id: CHEBI:25826 name: p-menthane def: "A monoterpene that has formula C10H20." [] synonym: "1-isopropyl-4-methylcyclohexane" RELATED [ChemIDplus:] synonym: "1-methyl-4-(1-methylethyl)-cyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(propan-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(CC1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFJYNSNXFXLKNS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "p-Menthan" RELATED [ChEBI:] synonym: "p-menthane" EXACT IUPAC_NAME [IUPAC:] synonym: "para-menthane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1900617 "Beilstein Registry Number" xref: ChemIDplus:99-82-1 "CAS Registry Number" xref: LIPID MAPS:LMPR0102090000 "LIPID MAPS instance" xref: NIST Chemistry WebBook:99-82-1 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:25828 name: p-methylbenzyl alcohol is_a: CHEBI:25281 ! methylbenzyl alcohol [Term] id: CHEBI:25829 name: p-p'-N,N-di(2-chloroethyl)aminophenoxyphenylalanine is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:25830 name: p-quinone is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25835 name: palmitate ester is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:15756 ! palmitic acid [Term] id: CHEBI:258353 name: 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)uracil alt_id: CHEBI:42702 relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:25837 name: palmitoleoyl group synonym: "(9Z)-hexadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H29O" RELATED FORMULA [ChEBI:] synonym: "DeltaPam" RELATED [CBN:] synonym: "palmitoleoyl" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:25838 name: palmitoyl amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:25840 name: palmitoyl-L-cysteine is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:25838 ! palmitoyl amino acid [Term] id: CHEBI:25841 name: 2-acyl-1-palmitoyl-sn-glycero-3-phosphocholine is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine is_a: CHEBI:49183 ! phosphatidylcholine [Term] id: CHEBI:25842 name: palmityl group synonym: "C16H33" RELATED FORMULA [ChEBI:] synonym: "cetyl group" RELATED [ChEBI:] synonym: "CH3-[CH2]15-" RELATED [ChEBI:] synonym: "hexadecyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:45296 ! hexadecane [Term] id: CHEBI:25845 name: pantetheines is_a: CHEBI:25848 ! pantothenic acids [Term] id: CHEBI:25847 name: pantothenates is_a: CHEBI:25848 ! pantothenic acids [Term] id: CHEBI:25848 name: pantothenic acids def: "A class of amides formed from pantoic acid and beta-alanine and its derivatives." [] is_a: CHEBI:22823 ! beta-alanine derivative relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:27314 ! water-soluble vitamin [Term] id: CHEBI:25850 name: pantothenyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:25851 name: pantoyl group synonym: "2,4-dihydroxy-3,3-dimethylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "pantoyl" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:14737 ! pantoic acid [Term] id: CHEBI:25858 name: paraxanthine alt_id: CHEBI:286692 def: "A dimethylxanthine that has formula C7H8N4O2." [] synonym: "1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-dimethylxanthine" RELATED [ChEBI:] synonym: "C7H8N4O2" RELATED FORMULA [ChemIDplus:] synonym: "Cn1cnc2[nH]c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUNWUDVFRNGTCO-BGGKNDAXCO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:611-59-6 "CAS Registry Number" is_a: CHEBI:23818 ! dimethylxanthine [Term] id: CHEBI:25860 name: polygalacturonates synonym: "pectates" RELATED [ChEBI:] is_a: CHEBI:24174 ! galacturonan [Term] id: CHEBI:25863 name: pelargonidin def: "An anthocyanidin cation that has formula C15H11O5." [] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1/fC15H11O5/h16-19H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVFMGWDSJLBXDZ-UTKPBXAYCX" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" RELATED SMILES [ChEBI:] synonym: "pelargonidin" EXACT [ChemIDplus:] xref: Beilstein:1688614 "Beilstein Registry Number" xref: ChemIDplus:7690-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C05904 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12010003 "LIPID MAPS instance" is_a: CHEBI:16366 ! anthocyanidin cation [Term] id: CHEBI:25865 name: penicillanic acids is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:35992 ! penams [Term] id: CHEBI:25872 name: pentacyclic triterpenoid synonym: "pentacyclic triterpenoids" RELATED [ChEBI:] is_a: CHEBI:36615 ! triterpenoid [Term] id: CHEBI:25876 name: pentadienoic acid synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "pentadienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:26666 ! short-chain fatty acid [Term] id: CHEBI:25877 name: pentaerythritol dinitrate is_a: CHEBI:25878 ! pentaerythritol nitrate [Term] id: CHEBI:25878 name: pentaerythritol nitrate is_a: CHEBI:51080 ! nitrate ester [Term] id: CHEBI:25879 name: pentaerythritol tetranitrate is_a: CHEBI:25878 ! pentaerythritol nitrate [Term] id: CHEBI:25880 name: pentaerythritol trinitrate is_a: CHEBI:25878 ! pentaerythritol nitrate [Term] id: CHEBI:25881 name: pentahydroxycyclohexanone is_a: CHEBI:24693 ! hydroxycyclohexanone [Term] id: CHEBI:25882 name: dihydrotricetin def: "A pentahydroxyflavanone that has formula C15H12O7." [] synonym: "5,7,3',4',5'-pentahydroxyflavanone" RELATED [UniProt:] synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=USQXPEWRYWRRJD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:42327 "Beilstein Registry Number" xref: LIPID MAPS:LMPK12140455 "LIPID MAPS instance" is_a: CHEBI:38745 ! pentahydroxyflavanone is_a: CHEBI:48025 ! 3',5'-dihydroxyflavanone [Term] id: CHEBI:25883 name: pentahydroxyflavone synonym: "pentahydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:25884 name: pentakis-L-cysteinyl L-histidino nickel tetrairon pentasulfide is_a: CHEBI:21140 ! Fe4S5 iron-sulfur cluster [Term] id: CHEBI:25892 name: pentanone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:25894 name: pentanoyl-CoAs is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:25895 name: pentaric acid anion synonym: "pentarate" RELATED [ChEBI:] synonym: "pentarates" RELATED [ChEBI:] synonym: "pentaric acid anions" RELATED [ChEBI:] is_a: CHEBI:22289 ! aldaric acid anion [Term] id: CHEBI:25896 name: pentaric acid synonym: "pentaric acid" EXACT [ChEBI:] synonym: "pentaric acids" RELATED [ChEBI:] is_a: CHEBI:22290 ! aldaric acid [Term] id: CHEBI:25897 name: pentenoic acid synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "pentenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:26666 ! short-chain fatty acid [Term] id: CHEBI:25898 name: pentitol phosphate synonym: "pentitol phosphate" EXACT [ChEBI:] synonym: "pentitol phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:25899 name: pentitol synonym: "pentitol" EXACT [ChEBI:] synonym: "pentitols" RELATED [ChEBI:] is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:25900 name: aldopentose phosphate synonym: "aldopentose phosphate" EXACT [ChEBI:] synonym: "aldopentose phosphates" RELATED [ChEBI:] is_a: CHEBI:35131 ! aldose phosphate [Term] id: CHEBI:25901 name: pentose def: "A five-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldopentose) or a ketone group at position 2 (ketopentose)." [] synonym: "pentose" EXACT [ChEBI:] synonym: "pentoses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:25902 name: pentyl group synonym: "C5H11" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]4-" RELATED [IUPAC:] synonym: "Pe" RELATED [CBN:] synonym: "pentan-1-yl" RELATED [ChEBI:] synonym: "pentyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:37830 ! pentane [Term] id: CHEBI:25903 name: peptide antibiotic is_a: CHEBI:16670 ! peptide relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:25904 name: peptide ergot alkaloid is_a: CHEBI:23943 ! ergot alkaloid [Term] id: CHEBI:25905 name: peptide hormone def: "Any peptide with hormonal activity in animals, whether endocrine, neuroendocrine, or paracrine." [] synonym: "peptide hormones" RELATED [ChEBI:] synonym: "polypeptide hormone" RELATED [ChEBI:] is_a: CHEBI:16670 ! peptide relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:25907 name: peptidyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:25909 name: peptidyl-1-thioglycine is_a: CHEBI:25921 ! peptidyl-glycine is_a: CHEBI:26965 ! thioglycines [Term] id: CHEBI:25912 name: peptidyl-L-glutamyl 5-glycerophosphoethanolamine is_a: CHEBI:25919 ! peptidyl-glutamine relationship: has_functional_parent CHEBI:21311 ! L-glutamyl 5-glycerophosphoethanolamine [Term] id: CHEBI:25914 name: peptidyl-amino acid is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:25915 name: peptidyl-asparagine is_a: CHEBI:22654 ! asparagine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25916 name: peptidyl-aspartate is_a: CHEBI:22661 ! aspartic acid derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25917 name: peptidyl-cysteine is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25918 name: peptidyl-glutamate is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25919 name: peptidyl-glutamine is_a: CHEBI:24317 ! L-glutamine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25920 name: peptidyl-glycine cholesteryl ester is_a: CHEBI:24372 ! glycine cholesterol esters is_a: CHEBI:25921 ! peptidyl-glycine [Term] id: CHEBI:25921 name: peptidyl-glycine is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25922 name: peptidyl-histidine is_a: CHEBI:24599 ! histidine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25923 name: peptidyl-isoleucine is_a: CHEBI:24899 ! isoleucine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25924 name: peptidyl-leucine is_a: CHEBI:25018 ! L-leucine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25925 name: peptidyl-methionine is_a: CHEBI:25230 ! methionine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:25926 name: peptidyl-phenylalanine is_a: CHEBI:25914 ! peptidyl-amino acid is_a: CHEBI:25985 ! phenylalanine derivative [Term] id: CHEBI:25929 name: peptidyl-proline is_a: CHEBI:25914 ! peptidyl-amino acid is_a: CHEBI:26273 ! proline derivative [Term] id: CHEBI:25930 name: peptidyl-serine is_a: CHEBI:25914 ! peptidyl-amino acid is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:25931 name: peptidyl-threonine is_a: CHEBI:25914 ! peptidyl-amino acid is_a: CHEBI:26987 ! threonine derivative [Term] id: CHEBI:25932 name: peptidyl-tryptophan is_a: CHEBI:25914 ! peptidyl-amino acid is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:25933 name: peptidyl-tyrosine is_a: CHEBI:25914 ! peptidyl-amino acid is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:25934 name: peptidyl-valine is_a: CHEBI:25914 ! peptidyl-amino acid is_a: CHEBI:27267 ! valine derivative [Term] id: CHEBI:25935 name: hydroperoxyl def: "A reactive oxygen specy that has formula HO2." [] synonym: "(HO2)(.)" RELATED [ChEBI:] synonym: "[H]O[O]" RELATED SMILES [ChEBI:] synonym: "dioxidanyl" RELATED [IUPAC:] synonym: "HO2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "HO2(.)" RELATED [IUPAC:] synonym: "hydridodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen dioxide" RELATED [IUPAC:] synonym: "hydroperoxo" RELATED [NIST Chemistry WebBook:] synonym: "hydroperoxy radical" RELATED [NIST Chemistry WebBook:] synonym: "hydroperoxyl" EXACT [IUPAC:] synonym: "InChI=1/HO2/c1-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUUQCZGPVNCOIJ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "perhydroxyl radical" RELATED [ChemIDplus:] synonym: "peroxyl radical" RELATED [ChemIDplus:] xref: ChemIDplus:3170-83-0 "CAS Registry Number" xref: Gmelin:506 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3170-83-0 "CAS Registry Number" is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:25939 name: permanganate def: "A manganese oxoanion that has formula MnO4." [] synonym: "[MnO4](-)" RELATED [MolBase:] synonym: "[O-][Mn](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.4O/q;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDODHDPVPPRDJ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Manganat(VII)" RELATED [ChEBI:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "MnO4(-)" RELATED [IUPAC:] synonym: "Permanganat" RELATED [ChEBI:] synonym: "permanganate" EXACT IUPAC_NAME [IUPAC:] synonym: "permanganate ion" RELATED [ChEBI:] synonym: "tetraoxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(1-)" RELATED [IUPAC:] synonym: "tetraoxomanganate(VII)" RELATED [IUPAC:] xref: ChemIDplus:14333-13-2 "CAS Registry Number" xref: Gmelin:2044 "Gmelin Registry Number" xref: MolBase:20 "MolBase" is_a: CHEBI:35118 ! manganese oxoanion relationship: is_conjugate_base_of CHEBI:35124 ! permanganic acid [Term] id: CHEBI:25940 name: peroxides def: "Compounds of structure ROOR'." [] is_a: CHEBI:25741 ! oxide relationship: has_part CHEBI:29369 ! peroxy group [Term] id: CHEBI:25941 name: peroxynitrite def: "A nitrogen oxoanion that has formula NO3." [] synonym: "[NO(OO)](-)" RELATED [IUPAC:] synonym: "[O-]ON=O" RELATED SMILES [ChEBI:] synonym: "azoperoxoite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HNO3/c2-1-4-3/h3H/p-1/fNO3/h3h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMFNMSMUKZHDEY-JZASYTJQCI" RELATED InChIKey [ChEBI:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "oxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxynitrite" EXACT [IUPAC:] xref: ChemIDplus:19059-14-4 "CAS Registry Number" xref: Gmelin:674445 "Gmelin Registry Number" is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33458 ! nitrogen oxoanion relationship: is_conjugate_base_of CHEBI:25942 ! peroxynitrous acid [Term] id: CHEBI:25942 name: peroxynitrous acid def: "A nitrogen oxoacid that has formula HNO3." [] synonym: "(dioxidanido)oxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]OON=O" RELATED SMILES [ChEBI:] synonym: "[NO(OOH)]" RELATED [IUPAC:] synonym: "azoperoxous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidanidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO(O2)" RELATED [IUPAC:] synonym: "HNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/HNO3/c2-1-4-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMFNMSMUKZHDEY-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "peroxynitrous acid" EXACT [IUPAC:] synonym: "peroxynitrous acid" EXACT [ChEBI:] xref: ChemIDplus:14691-52-2 "CAS Registry Number" xref: Gmelin:49207 "Gmelin Registry Number" is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:25941 ! peroxynitrite [Term] id: CHEBI:25943 name: pesticide synergist def: "A substance that increases the efficacy of a pesticide." [] synonym: "pesticide synergists" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:25944 name: pesticide def: "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests." [] synonym: "pesticide" EXACT IUPAC_NAME [IUPAC:] synonym: "pesticides" RELATED [ChEBI:] synonym: "Pestizid" RELATED [ChEBI:] synonym: "Pestizide" RELATED [ChEBI:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:25953 name: 3,4-phenanthrenediyl bissulfate def: "A phenanthrenediyl bissulfate that has formula C14H8O8S2." [] synonym: "3,4-phenanthryl-disulfate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/fC14H8O8S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GSZDNVOCMMHYTL-JVHZBXFJCQ" RELATED InChIKey [ChEBI:] synonym: "phenanthrene-3,4-dihydrodiolsulfate conjugate" RELATED [UM-BBD:] synonym: "phenanthrene-3,4-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:] xref: UM-BBD:c0528 "UM-BBD compID" is_a: CHEBI:25958 ! phenanthrenediyl bissulfate relationship: has_functional_parent CHEBI:16760 ! phenanthrene-3,4-diol [Term] id: CHEBI:25955 name: 3,4-epoxy-3,4-dihydrophenanthrene def: "A phenanthrene oxide that has formula C14H10O." [] synonym: "1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHJAOFFXDWCMOC-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O1C2C=Cc3ccc4ccccc4c3C12" RELATED SMILES [ChEBI:] synonym: "phenanthrene 3,4-oxide" RELATED [ChEBI:] synonym: "phenanthrene-3,4-oxide" RELATED [UM-BBD:] xref: Beilstein:1344514 "Beilstein Registry Number" xref: ChemIDplus:39834-45-2 "CAS Registry Number" xref: UM-BBD:c0492 "UM-BBD compID" is_a: CHEBI:25959 ! phenanthrene oxide [Term] id: CHEBI:25956 name: 9,10-phenanthrenediyl bissulfate def: "A phenanthrenediyl bissulfate that has formula C14H8O8S2." [] synonym: "9,10-phenanthryl-disulfate" RELATED [UM-BBD:] synonym: "[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O8S2/c15-23(16,17)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/fC14H8O8S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIHMYOACRETPQ-JVHZBXFJCM" RELATED InChIKey [ChEBI:] synonym: "phenanthrene-9,10-dihydrodiolsulfate conjugate" RELATED [UM-BBD:] synonym: "phenanthrene-9,10-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:] xref: UM-BBD:c0530 "UM-BBD compID" is_a: CHEBI:25958 ! phenanthrenediyl bissulfate relationship: has_functional_parent CHEBI:20814 ! phenanthrene-9,10-diol [Term] id: CHEBI:25957 name: 9,10-epoxy-9,10-dihydrophenanthrene alt_id: CHEBI:172926 def: "A phenanthrene oxide that has formula C14H10O." [] synonym: "1a,9b-dihydro-1-oxa-cyclopropaphenanthrene" RELATED [UM-BBD:] synonym: "1a,9b-dihydrophenanthro[9,10-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dihydro-9,10-epoxyphenanthrene" RELATED [ChemIDplus:] synonym: "9,10-epoxy-9,10-dihydro-phenanthrene" RELATED [UM-BBD:] synonym: "9,10-epoxy-9,10-dihydrophenanthrene" EXACT [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXPGRGGVENWVBD-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O1C2C1c1ccccc1-c1ccccc21" RELATED SMILES [ChEBI:] synonym: "phenanthrene 9,10-oxide" RELATED [ChemIDplus:] synonym: "phenanthrene-9,10-epoxide" RELATED [NIST Chemistry WebBook:] synonym: "phenanthrene-9,10-oxide" RELATED [UM-BBD:] xref: Beilstein:1344138 "Beilstein Registry Number" xref: ChemIDplus:585-08-0 "CAS Registry Number" xref: NIST Chemistry WebBook:585-08-0 "CAS Registry Number" xref: UM-BBD:c0452 "UM-BBD compID" is_a: CHEBI:25959 ! phenanthrene oxide [Term] id: CHEBI:25958 name: phenanthrenediyl bissulfate is_a: CHEBI:25961 ! phenanthrenes is_a: CHEBI:37919 ! aryl sulfate [Term] id: CHEBI:25959 name: phenanthrene oxide synonym: "C14H10O" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 ! phenanthrenes is_a: CHEBI:37410 ! arene epoxide [Term] id: CHEBI:25961 name: phenanthrenes is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:25962 name: phenanthrol synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "phenanthrenol" RELATED [ChemIDplus:] synonym: "phenanthrols" RELATED [ChEBI:] xref: ChemIDplus:30774-95-9 "CAS Registry Number" is_a: CHEBI:25961 ! phenanthrenes is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:25963 name: phenanthryl beta-D-glucopyranoside synonym: "phenanthryl beta-D-glucopyranoside" EXACT [ChEBI:] synonym: "phenanthryl beta-D-glucopyranosides" RELATED [ChEBI:] is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:25961 ! phenanthrenes [Term] id: CHEBI:25964 name: phenanthryl monosulfate synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "phenanthryl monosulfates" RELATED [ChEBI:] synonym: "phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25961 ! phenanthrenes is_a: CHEBI:37919 ! aryl sulfate [Term] id: CHEBI:25970 name: phenoxazine synonym: "phenoxazines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:25973 name: phenylacetaldehydes is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:25979 name: phenylacetonitrile synonym: "(cyanomethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylacetonitrile" RELATED [UM-BBD:] synonym: "alpha-cyanotoluene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-tolunitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzyl cyanide" RELATED [ChemIDplus:] synonym: "benzyl nitrile" RELATED [NIST Chemistry WebBook:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SUSQOBVLVYHIEX-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "N#CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:385941 "Beilstein Registry Number" xref: ChemIDplus:140-29-4 "CAS Registry Number" xref: Gmelin:68893 "Gmelin Registry Number" xref: NIST Chemistry WebBook:140-29-4 "CAS Registry Number" xref: UM-BBD:c0647 "UM-BBD compID" relationship: has_functional_parent CHEBI:38472 ! acetonitrile [Term] id: CHEBI:25981 name: phenylacetyl-CoAs is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:25982 name: phenylacetylglutamine is_a: CHEBI:24317 ! L-glutamine derivative [Term] id: CHEBI:25985 name: phenylalanine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:25986 name: phenylalanino group synonym: "(1-carboxy-2-phenylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "phenylalanino" RELATED [JCBN:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:28044 ! phenylalanine [Term] id: CHEBI:25987 name: phenylalanyl group synonym: "2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] synonym: "phenylalanyl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:28044 ! phenylalanine [Term] id: CHEBI:25990 name: phenylethanolamines def: "An ethanolamine compound having a phenyl (substituted or unsubstituted) group on the carbon bearing the hydroxy substituent." [] is_a: CHEBI:23981 ! ethanolamines [Term] id: CHEBI:25996 name: phenylhydrazines is_a: CHEBI:24631 ! hydrazines [Term] id: CHEBI:25998 name: 3-phenyllactic acid synonym: "2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-WXRBYKJCCI" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:8100 ! 3-phenyllactate [Term] id: CHEBI:26 name: (+)-iridodial lactol def: "A lactol that has formula C10H16O2." [] synonym: "(+)-Iridodial" RELATED [KEGG COMPOUND:] synonym: "(1R,4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C" RELATED SMILES [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJGPEAXUHQRLNC-JZKKDOLYBT" RELATED InChIKey [ChEBI:] xref: Beilstein:1239016 "Beilstein Registry Number" xref: KEGG COMPOUND:550-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C09804 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102070017 "LIPID MAPS instance" is_a: CHEBI:38131 ! lactol [Term] id: CHEBI:26004 name: phenylpropanoid def: "Any of secondary metabolites with structures based on a phenylpropane skeleton. The class includes phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules. Phenylpropanoids are also precursors of lignin." [] synonym: "phenylpropanoids" RELATED [ChEBI:] is_a: CHEBI:33243 ! natural product relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:26013 name: pheromone def: "Substance used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour." [] synonym: "ectohormone" RELATED [IUPAC:] synonym: "feromone" RELATED [IUPAC:] synonym: "pheromone" EXACT IUPAC_NAME [IUPAC:] synonym: "pheromones" RELATED [ChEBI:] is_a: CHEBI:26645 ! semiochemical [Term] id: CHEBI:26020 name: phosphate def: "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom." [] synonym: "phosphates" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphates" RELATED [ChEBI:] is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:26025 name: phosphatidyl group def: "An acyl group derived from a phosphatidic acid." [] synonym: "1,2-diacyl-sn-glycero(3)phospho" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphatidyl" RELATED [ChEBI:] synonym: "Ptd" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16337 ! phosphatidic acid [Term] id: CHEBI:26034 name: phosphatidylinositol 3-phosphate synonym: "phosphatidylinositol 3-phosphates" RELATED [ChEBI:] is_a: CHEBI:26036 ! phosphatidylinositol monophosphate [Term] id: CHEBI:26036 name: phosphatidylinositol monophosphate synonym: "phosphatidylinositol monophosphates" RELATED [ChEBI:] is_a: CHEBI:28765 ! phosphatidylinositol phosphate [Term] id: CHEBI:26043 name: phosphinic ester is_a: CHEBI:35701 ! ester [Term] id: CHEBI:26044 name: phosphinic acids is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives [Term] id: CHEBI:26045 name: phosphite ion is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:26048 name: phospho-L-histidine synonym: "phospho-L-histidines" RELATED [ChEBI:] is_a: CHEBI:24599 ! histidine derivative is_a: CHEBI:26051 ! phosphoamino acid [Term] id: CHEBI:26051 name: phosphoamino acid synonym: "phosphoamino acids" RELATED [ChEBI:] is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:26057 name: phosphoglycosphingolipid is_a: CHEBI:24397 ! glycophospholipid is_a: CHEBI:35786 ! phosphosphingolipid is_a: CHEBI:36526 ! acidic glycosphingolipid [Term] id: CHEBI:26066 name: phosphonate synonym: "phosphonates" RELATED [ChEBI:] is_a: CHEBI:37588 ! phosphonic acid derivative [Term] id: CHEBI:26069 name: phosphonic acids def: "HP(=O)(OH)2 (phosphonic acid) and its P-substituted derivatives." [] synonym: "phosphonic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives [Term] id: CHEBI:26073 name: phosphopantetheine synonym: "phosphopantetheines" RELATED [ChEBI:] is_a: CHEBI:25845 ! pantetheines is_a: CHEBI:37481 ! amidoalkyl phosphate [Term] id: CHEBI:26078 name: phosphoric acid alt_id: CHEBI:299357 def: "A phosphorus oxoacid that has formula H3O4P." [] synonym: "[H]OP(=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[PO(OH)3]" RELATED [IUPAC:] synonym: "H3O4P" RELATED FORMULA [ChEBI:] synonym: "H3PO4" RELATED [IUPAC:] synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/f/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-UGMYVIKVCK" RELATED InChIKey [ChEBI:] synonym: "orthophosphoric acid" RELATED [NIST Chemistry WebBook:] synonym: "phosphoric acid" EXACT [IUPAC:] synonym: "Phosphorsaeure" RELATED [ChEBI:] synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1921286 "Beilstein Registry Number" xref: ChemIDplus:7664-38-2 "CAS Registry Number" xref: Gmelin:2000 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7664-38-2 "CAS Registry Number" is_a: CHEBI:33457 ! phosphorus oxoacid relationship: is_conjugate_acid_of CHEBI:39745 ! dihydrogenphosphate [Term] id: CHEBI:26079 name: phosphoric acid derivative is_a: CHEBI:36359 ! phosphorus oxoacid derivative relationship: has_functional_parent CHEBI:26078 ! phosphoric acid [Term] id: CHEBI:26082 name: phosphorus molecular entity synonym: "phosphorus molecular entities" RELATED [ChEBI:] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:28659 ! phosphorus atom [Term] id: CHEBI:26083 name: phosphorus containing antibiotics is_a: CHEBI:22311 ! aliphatic antibiotics [Term] id: CHEBI:26087 name: photosynthetic electron-transport chain inhibitor is_a: CHEBI:24527 ! herbicide is_a: CHEBI:38496 ! electron-transport chain inhibitor [Term] id: CHEBI:26088 name: photosystem-I inhibitor is_a: CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:26089 name: photosystem-II inhibitor is_a: CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:26092 name: phthalate synonym: "phthalates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:26094 name: benzenedicarboxylic acid synonym: "benzenedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:26095 name: phthaloyl group def: "A divalent carboacyl group formed by removal of an OH from each carboxyl group of phthalic acid." [] synonym: "-Pht-" RELATED [JCBN:] synonym: "benzene-1,2-dicarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O2" RELATED FORMULA [ChEBI:] synonym: "Pht<" RELATED [JCBN:] synonym: "phthaloyl" RELATED [JCBN:] xref: CiteXplore:7400667 "PubMed citation" is_a: CHEBI:23855 ! divalent carboacyl group [Term] id: CHEBI:26096 name: phthalyl group def: "A univalent carboacyl group formed by removal of an OH from one of the carboxyl groups of phthalic acid." [] synonym: "2-carboxybenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] synonym: "Pht-" RELATED [JCBN:] synonym: "phthalyl" RELATED [JCBN:] xref: CiteXplore:7400667 "PubMed citation" is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:26102 name: phycourobilin-bis-L-cysteine relationship: has_functional_parent CHEBI:45097 ! phycourobilin [Term] id: CHEBI:26104 name: phyllochromenol is_a: CHEBI:39436 ! chromenol [Term] id: CHEBI:26106 name: phylloquinones is_a: CHEBI:26127 ! phytylnaphthoquinone [Term] id: CHEBI:2611 name: alprazolam alt_id: CHEBI:127648 def: "A triazolobenzodiazepine that has formula C17H13ClN4." [] synonym: "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:] synonym: "Alprazolam" EXACT [KEGG COMPOUND:] synonym: "C17H13ClN4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VREFGVBLTWBCJP-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Xanax" RELATED [ChemIDplus:] xref: ChemIDplus:28981-97-7 "CAS Registry Number" xref: KEGG COMPOUND:28981-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C06817 "KEGG COMPOUND" xref: KEGG DRUG:D00225 "KEGG DRUG" xref: NIST Chemistry WebBook:28981-97-7 "CAS Registry Number" is_a: CHEBI:35501 ! triazolobenzodiazepine is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35474 ! anxiolytic drug [Term] id: CHEBI:26114 name: phytanoyl-CoAs is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:26115 name: phytoalexin def: "A toxin made by a plant that acts against an organism attacking it." [] synonym: "phytoalexins" RELATED [ChEBI:] is_a: CHEBI:38231 ! phytotoxin [Term] id: CHEBI:26116 name: phytochromobilin is_a: CHEBI:22869 ! bilins [Term] id: CHEBI:26117 name: phytodienoic acid synonym: "phytodienoic acids" RELATED [ChEBI:] is_a: CHEBI:23497 ! cyclopentenyl fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:26118 name: phytoecdysteroid synonym: "phytoecdysteroids" RELATED [ChEBI:] is_a: CHEBI:26124 ! phytosteroid [Term] id: CHEBI:26119 name: phytoene def: "An acyclic carotene that has formula C40H64." [] synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H64" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YVLPJIGOMTXXLP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35162 ! acyclic carotene [Term] id: CHEBI:26120 name: phytofluene def: "An acyclic carotene that has formula C40H62." [] synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H62" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSVTCFNLSGAMM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:1730153 "Beilstein Registry Number" is_a: CHEBI:35162 ! acyclic carotene [Term] id: CHEBI:26124 name: phytosteroid synonym: "phytosteroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:26125 name: phytosterols is_a: CHEBI:15889 ! sterol is_a: CHEBI:26124 ! phytosteroid [Term] id: CHEBI:26126 name: phytyl group synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-(7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl group" RELATED [ChEBI:] synonym: "C20H39" RELATED FORMULA [ChEBI:] is_a: CHEBI:37614 ! alkenyl group [Term] id: CHEBI:26127 name: phytylnaphthoquinone is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:26130 name: biological pigment def: "An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light." [] synonym: "pigments" RELATED [ChEBI:] is_a: CHEBI:52208 ! biophysical role [Term] id: CHEBI:26132 name: pimeloyl-CoAs is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:26133 name: pinane monoterpenoid synonym: "pinane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 ! monoterpenoid relationship: has_parent_hydride CHEBI:35710 ! pinane [Term] id: CHEBI:26137 name: pinocarveol def: "A pinane monoterpenoid that has formula C10H16O." [] synonym: "10-Pinen-3-ol" RELATED [ChemIDplus:] synonym: "2(10)-Pinen-3-ol" RELATED [ChemIDplus:] synonym: "3-Hydroxy-6,6-dimethyl-2-methylenebicyclo(3.1.1)heptane" RELATED [ChemIDplus:] synonym: "6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol" RELATED [ChemIDplus:] synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [UM-BBD:] synonym: "CC1(C)C2CC(O)C(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LCYXQUJDODZYIJ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: ChEBI:c0629 "UM-BBD compID" xref: ChemIDplus:5947-36-4 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120025 "LIPID MAPS instance" xref: NIST Chemistry WebBook:5947-36-4 "CAS Registry Number" xref: UM-BBD:5947-36-4 "CAS Registry Number" is_a: CHEBI:26133 ! pinane monoterpenoid [Term] id: CHEBI:26144 name: piperazines is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26145 name: piperideine synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26921 ! tetrahydropyridine [Term] id: CHEBI:26147 name: piperidine alkaloid synonym: "piperidine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:26148 name: piperidinemonocarboxylic acid synonym: "piperidinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:26151 name: piperidines is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26153 name: p-menthadien-3-one is_a: CHEBI:25186 ! p-menthane monoterpenoid is_a: CHEBI:51689 ! enone relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:26155 name: plant growth regulator def: "A chemical, natural or artificial, that can affect the rate of growth of a plant." [] synonym: "plant growth regulators" RELATED [ChEBI:] is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:26157 name: plant growth stimulator synonym: "plant growth stimulators" RELATED [ChEBI:] is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:26158 name: phytohormone is_a: CHEBI:24621 ! hormone [Term] id: CHEBI:26159 name: plastochromanol is_a: CHEBI:23229 ! chromanol [Term] id: CHEBI:26163 name: plastoquinones is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:261649 name: bismuth subsalicylate alt_id: CHEBI:3126 synonym: "InChI=1/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3/fC7H4O3.Bi.HO/h8h;;1h/q-2;m;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZREIPSZUJIFJNP-JJDLIRGRCM" RELATED InChIKey [ChEBI:] synonym: "O[Bi]1OC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] is_a: CHEBI:37384 ! bismuth coordination entity [Term] id: CHEBI:26167 name: polar amino acid is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:2617 name: amabiline def: "A butanoate ester that has formula C15H25NO4." [] synonym: "(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "Amabiline" EXACT [KEGG COMPOUND:] synonym: "Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester" RELATED [KEGG COMPOUND:] synonym: "C15H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRVWTOSBCBKXOR-WHOFXGATBI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:17958-43-9 "CAS Registry Number" xref: KEGG COMPOUND:C10263 "KEGG COMPOUND" is_a: CHEBI:38522 ! pyrrolizines is_a: CHEBI:50477 ! butanoate ester [Term] id: CHEBI:26172 name: poly(ribitol phosphate)s is_a: CHEBI:26554 ! ribitol phosphate [Term] id: CHEBI:26173 name: poly-L-glutamic acid is_a: CHEBI:16670 ! peptide is_a: CHEBI:24317 ! L-glutamine derivative [Term] id: CHEBI:26174 name: poly(N-acetyllactosamine) def: "An aminoglycan composed of a backbone of N-acetyllactosamine repeating units that are joined to each other via beta-(1->3)-linkages." [] synonym: "(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc]n" RELATED [ChEBI:] synonym: "(C14H23NO11)n" RELATED FORMULA [ChEBI:] synonym: "i-Antigen" RELATED [ChEBI:] xref: CiteXplore:10992504 "PubMed citation" is_a: CHEBI:22506 ! aminoglycan [Term] id: CHEBI:26177 name: polyene antibiotic def: "An olefin that contains more than one carbon-carbon double bond and which exhibits antibiotic activity." [] synonym: "polyene antibiotics" RELATED [ChEBI:] is_a: CHEBI:48121 ! polyene relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:26178 name: polyester def: "A polymer composed of units connected by carboxylic ester (-O-CO-) linkages." [] synonym: "polyesters" RELATED [ChEBI:] xref: Beilstein:8192505 "Beilstein Registry Number" is_a: CHEBI:35701 ! ester [Term] id: CHEBI:26179 name: polyether antibiotic is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic [Term] id: CHEBI:2618 name: amantadine alt_id: CHEBI:122250 alt_id: CHEBI:127647 alt_id: CHEBI:618746 synonym: "1-adamantanamine" RELATED [NIST Chemistry WebBook:] synonym: "1-adamantylamine" RELATED [ChEBI:] synonym: "1-aminoadamantane" RELATED [ChEBI:] synonym: "adamantan-1-ylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "amantadina" RELATED INN [ChemIDplus:] synonym: "Amantadine" EXACT [KEGG COMPOUND:] synonym: "amantadine" RELATED INN [ChemIDplus:] synonym: "amantadinum" RELATED INN [ChemIDplus:] synonym: "Amantidine" RELATED [DrugBank:] synonym: "Aminoadamantane" RELATED [DrugBank:] synonym: "InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DKNWSYNQZKUICI-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "NC12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "tricyclo[3.3.1.1(3,7)]decan-1-amine" RELATED [NIST Chemistry WebBook:] synonym: "tricyclo[3.3.1.1(3,7)]decan-1-ylamine" RELATED [IUPAC:] synonym: "tricyclo[3.3.1.1(3,7)]decane-1-amine" RELATED [NIST Chemistry WebBook:] synonym: "Viregyt" RELATED BRAND_NAME [ChemIDplus:] synonym: "Virosol" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:2204333 "Beilstein Registry Number" xref: ChemIDplus:768-94-5 "CAS Registry Number" xref: DrugBank:DB00915 "DrugBank" xref: Gmelin:27066 "Gmelin Registry Number" xref: KEGG COMPOUND:768-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C06818 "KEGG COMPOUND" xref: KEGG DRUG:D07441 "KEGG DRUG" xref: NIST Chemistry WebBook:768-94-5 "CAS Registry Number" is_a: CHEBI:17062 ! primary aliphatic amine is_a: CHEBI:51339 ! adamantanes relationship: has_parent_hydride CHEBI:40519 ! adamantane relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:36044 ! antiviral drug relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48560 ! dopaminergic agent relationship: is_conjugate_base_of CHEBI:48320 ! adamantan-1-aminium [Term] id: CHEBI:26185 name: polyprenyl glycosyl phosphate synonym: "polyprenyl glycosyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26187 ! polyprenyl phospho carbohydrate [Term] id: CHEBI:26186 name: polyprenyl phospho oligosaccharide synonym: "polyprenyl phospho oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:16916 ! oligosaccharide phosphate is_a: CHEBI:26187 ! polyprenyl phospho carbohydrate [Term] id: CHEBI:26187 name: polyprenyl phospho carbohydrate synonym: "polyprenyl phospho carbohydrates" RELATED [ChEBI:] is_a: CHEBI:16460 ! polyprenol phosphate is_a: CHEBI:24397 ! glycophospholipid is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:26188 name: polyketide def: "Natural compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides." [] synonym: "polyketide" EXACT [ChEBI:] synonym: "polyketides" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:26189 name: polyketone is_a: CHEBI:17087 ! ketone relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:2619 name: amantadine hydrochloride def: "A hydrochloride that has formula C10H18ClN." [] synonym: "1-Adamantanamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-Adamantylamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-Aminoadamantane hydrochloride" RELATED [ChemIDplus:] synonym: "1-Aminoadamantene hydrochlorid" RELATED [ChemIDplus:] synonym: "[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "adamantan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Amantadine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C10H17N.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H18ClN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H/fC10H18N.Cl/h11H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOLHOYHSEKDWQH-WOTVNQNZCX" RELATED InChIKey [ChEBI:] synonym: "Symmetrel" RELATED BRAND_NAME [DrugBank:] synonym: "tricyclo[3.3.1.1(3,7)]decan-1-aminium chloride" RELATED [IUPAC:] xref: Beilstein:4198854 "Beilstein Registry Number" xref: ChemIDplus:665-66-7 "CAS Registry Number" xref: DrugBank:DB00915 "DrugBank" xref: Gmelin:838463 "Gmelin Registry Number" xref: KEGG COMPOUND:665-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C07939 "KEGG COMPOUND" xref: KEGG DRUG:D00777 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:48320 ! adamantan-1-aminium [Term] id: CHEBI:26191 name: polyol def: "A compound that contains three or more hydroxyl groups." [] synonym: "polyols" RELATED [ChEBI:] is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:26192 name: polyoxin A is_a: CHEBI:26194 ! polyoxins [Term] id: CHEBI:26194 name: polyoxins relationship: has_functional_parent CHEBI:17748 ! thymidine relationship: has_role CHEBI:25605 ! nucleoside antibiotic [Term] id: CHEBI:26195 name: polyphenol def: "Any of the group of vegetable chemical substances, characterized by the presence of more than one phenolic group." [] synonym: "polyphenols" RELATED [ChEBI:] is_a: CHEBI:33243 ! natural product [Term] id: CHEBI:26196 name: polyphenylpropanoid is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:26197 name: polyphosphates is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:26199 name: polyprenol is_a: CHEBI:26244 ! prenols [Term] id: CHEBI:2620 name: amaralin def: "An azulenofuran that has formula C15H20O4." [] synonym: "(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](C)[C@]3([H])[C@H]4O[C@H]4[C@H](O)[C@@]3(C)C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:] synonym: "Amaralin" EXACT [KEGG COMPOUND:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPNBRTWIMIGGMT-MIPSWGQUBI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:6831-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C09291 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone is_a: CHEBI:39433 ! azulenofuran [Term] id: CHEBI:26201 name: polyprenyl group is_a: CHEBI:26249 ! prenyl groups [Term] id: CHEBI:26203 name: polyprenol triphosphate synonym: "polyprenol triphosphates" RELATED [ChEBI:] is_a: CHEBI:16460 ! polyprenol phosphate [Term] id: CHEBI:26206 name: polysialic acid def: "Polymers of sialic acid and derivatives. The degree of polymerization is 8 to 200 Sia residues." [] synonym: "polysialic acids" RELATED [ChEBI:] is_a: CHEBI:22506 ! aminoglycan [Term] id: CHEBI:26207 name: polyterpenoid def: "A polymeric terpenoid having a C5n skeleton, where n is greater than 8." [] synonym: "politerpenoides" RELATED [ChEBI:] synonym: "polyterpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26208 name: polyunsaturated fatty acid def: "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome." [] synonym: "polyunsaturated fatty acids" RELATED [ChEBI:] synonym: "PUFA" RELATED [ChEBI:] synonym: "PUFAs" RELATED [ChEBI:] xref: CiteXplore:14977874 "PubMed citation" xref: CiteXplore:16380690 "PubMed citation" xref: CiteXplore:17891522 "PubMed citation" is_a: CHEBI:27208 ! unsaturated fatty acid [Term] id: CHEBI:2621 name: amaranthin def: "A O-glycosylglycoside that has formula C30H34N2O19." [] synonym: "(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-[(beta-D-glucopyranosyluronic acid)-(1->2)-beta-D-glucopyranosyloxy]-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CN1[C@@H](Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C(O)[C@H](O)C3O)C(O)=O)c(O)cc12)C(O)=O)C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Amaranthin" EXACT [KEGG COMPOUND:] synonym: "Amaranthin betacyanin" RELATED [ChemIDplus:] synonym: "Amarantin" RELATED [ChemIDplus:] synonym: "C30H34N2O19" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t12-,14-,17+,18+,19-,20-,21?,22?,23-,24+,29-,30+/m0/s1/f/h40,42,44,46H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNGVOGUQLNOBKK-SUOMWDRYDU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15167-84-7 "CAS Registry Number" xref: KEGG COMPOUND:15167-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C08537 "KEGG COMPOUND" is_a: CHEBI:35319 ! O-glycosylglycoside relationship: has_functional_parent CHEBI:3079 ! betanidin [Term] id: CHEBI:26211 name: poriferastane def: "A steroid fundamental parent that has formula C29H52." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-UNOJTMJMBE" RELATED InChIKey [ChEBI:] synonym: "poriferastane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:26213 name: porphyrinogen def: "A calixpyrrole that has formula C20H20N4." [] synonym: "5,10,15,20,22,24-hexahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "C20H20N4" RELATED FORMULA [ChEBI:] synonym: "calix[4]pyrrole" RELATED [ChEBI:] synonym: "InChI=1/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8,21-24H,9-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VCRBUDCZLSQJPZ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "porphyrinogen" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7545460 "Beilstein Registry Number" is_a: CHEBI:35794 ! tetrapyrrole fundamental parent is_a: CHEBI:36321 ! porphyrinogens is_a: CHEBI:51388 ! calixpyrrole [Term] id: CHEBI:26214 name: porphyrins def: "Natural pigments containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure." [] synonym: "porphyrins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36309 ! cyclic tetrapyrrole [Term] id: CHEBI:26216 name: potassium atom def: "An alkali metal atom that has formula K." [] synonym: "19K" RELATED [IUPAC:] synonym: "[KH]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K.H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTTOTNSKUYCDAV-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "K" RELATED [IUPAC:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "kalium" RELATED [IUPAC:] synonym: "Kalium" RELATED [ChemIDplus:] synonym: "potasio" RELATED [ChEBI:] synonym: "potassium" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium" RELATED [ChEBI:] xref: ChEBI:C00238 "KEGG COMPOUND" xref: ChemIDplus:7440-09-7 "CAS Registry Number" xref: WebElements:K "WebElements" is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:26217 name: potassium molecular entity synonym: "potassium molecular entities" RELATED [ChEBI:] synonym: "potassium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26216 ! potassium atom [Term] id: CHEBI:26218 name: potassium salt synonym: "Kaliumsalz" RELATED [ChEBI:] synonym: "Kaliumsalze" RELATED [ChEBI:] synonym: "potassium salts" RELATED [ChEBI:] is_a: CHEBI:26217 ! potassium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29103 ! potassium(1+) [Term] id: CHEBI:2622 name: amarogentin alt_id: CHEBI:604298 def: "A secoiridoid glycoside that has formula C29H30O13." [] synonym: "(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C" RELATED SMILES [ChEBI:] synonym: "Amarogentin" EXACT [KEGG COMPOUND:] synonym: "C29H30O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBOVHQOUSDWAPQ-WTONXPSSBG" RELATED InChIKey [ChEBI:] xref: Beilstein:74677 "Beilstein Registry Number" xref: ChemIDplus:21018-84-8 "CAS Registry Number" xref: KEGG COMPOUND:21018-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C09767 "KEGG COMPOUND" is_a: CHEBI:50274 ! secoiridoid glycoside relationship: has_role CHEBI:50276 ! topoisomerase I inhibitor [Term] id: CHEBI:26220 name: precocenes is_a: CHEBI:24941 ! juvenile hormone antagonists [Term] id: CHEBI:26228 name: precorrin def: "Any of the intermediates in the biosynthesis of vitamin B12 from uroporphyrinogen III that lie on the pathway before the formation of the first corrin macrocycle. The figure after 'precorrin' corresponds to the number of C-methyl groups introduced into the tetrapyrrole framework." [] synonym: "precorrins" RELATED [ChEBI:] is_a: CHEBI:33913 ! corrinoid [Term] id: CHEBI:2623 name: amaryllisine def: "An isoquinoline alkaloid that has formula C18H23NO4." [] synonym: "(3R,4aS,5R,10bR)-3,7,8-trimethoxy-3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Amaryllisine" EXACT [KEGG COMPOUND:] synonym: "C18H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1C[C@@H]2[N@]3CC[C@]2(C=C1)c1cc(O)c(OC)c(OC)c1C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FADGQBPUPGSTJB-GEWABHDNBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1551062 "Beilstein Registry Number" xref: KEGG COMPOUND:6874-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C08516 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:2624 name: amastatin alt_id: CHEBI:140562 def: "A tetrapeptide that has formula C21H38N4O8." [] synonym: "Amastatin" EXACT [KEGG COMPOUND:] synonym: "C21H38N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1/f/h23-26,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=QFAADIRHLBXJJS-MCADYVSUDL" RELATED InChIKey [ChEBI:] synonym: "Leu[1psi,CHOHCONH]ValValAsp" RELATED [IUBMB:] synonym: "N-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:67655-94-1 "CAS Registry Number" xref: KEGG COMPOUND:69400-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C01552 "KEGG COMPOUND" is_a: CHEBI:48030 ! tetrapeptide relationship: has_role CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:26244 name: prenols def: "Alcohols possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of one or more isoprene units (biogenetic precursors of the isoprenoids)." [] synonym: "prenols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24913 ! isoprenoid is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:262444 name: (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol alt_id: CHEBI:41282 is_a: CHEBI:25392 ! naphthols is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:26248 name: prenyl group synonym: "3-methyl-2-butenyl group" RELATED [ChEBI:] synonym: "3-methylbut-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:26249 ! prenyl groups is_a: CHEBI:37614 ! alkenyl group [Term] id: CHEBI:26249 name: prenyl groups is_a: CHEBI:33248 ! hydrocarbyl group [Term] id: CHEBI:2625 name: amataine def: "An indole alkaloid that has formula C43H48N4O6." [] synonym: "[H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H]" RELATED SMILES [ChEBI:] synonym: "Amataine" EXACT [KEGG COMPOUND:] synonym: "C43H48N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZBFPDQKWUWUCK-SFUBKHQQBZ" RELATED InChIKey [ChEBI:] synonym: "methyl ent-6beta,21;8beta,2';6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:31148-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C08433 "KEGG COMPOUND" is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:26250 name: prenol phosphate synonym: "prenol phosphates" RELATED [ChEBI:] is_a: CHEBI:37841 ! isoprenoid phosphate relationship: has_functional_parent CHEBI:26244 ! prenols [Term] id: CHEBI:26253 name: polyprenylhydroquinone def: "A hydroquinone compound having a polyprenyl substituent in an unspecified position." [] is_a: CHEBI:24646 ! hydroquinones [Term] id: CHEBI:26254 name: prenylnaphthoquinone is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:26255 name: polyprenylquinone def: "A quinone compound having a polyprenyl substituent attached at an undefined position of the quinone ring." [] synonym: "polyprenylquinones" RELATED [ChEBI:] is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:26267 name: proanthocyanidin synonym: "proanthocyanidins" RELATED [ChEBI:] is_a: CHEBI:26848 ! tannin is_a: CHEBI:38673 ! isoflavanoid [Term] id: CHEBI:26271 name: proline alt_id: CHEBI:216885 def: "A pyrrolidine that has formula C5H9NO2." [] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "Hpro" RELATED [IUPAC:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-QDQILVOLCK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCCN1" RELATED SMILES [ChEBI:] synonym: "Prolin" RELATED [ChEBI:] synonym: "prolina" RELATED [ChEBI:] synonym: "proline" EXACT IUPAC_NAME [IUPAC:] synonym: "proline" EXACT [ChEBI:] synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] xref: Beilstein:80809 "Beilstein Registry Number" xref: ChemIDplus:609-36-9 "CAS Registry Number" xref: Gmelin:26927 "Gmelin Registry Number" xref: NIST Chemistry WebBook:609-36-9 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:38260 ! pyrrolidines relationship: is_conjugate_acid_of CHEBI:32871 ! prolinate relationship: is_conjugate_base_of CHEBI:32872 ! prolinium [Term] id: CHEBI:26273 name: proline derivative def: "A modified proline having either D- or L-configuration." [] synonym: "proline derivatives" RELATED [ChEBI:] is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:26274 name: prolyl group synonym: "C5H8NO" RELATED FORMULA [ChEBI:] synonym: "prolyl" RELATED [ChEBI:] synonym: "pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:26271 ! proline [Term] id: CHEBI:26276 name: prometryn def: "A methylthio-1,3,5-triazine herbicide that has formula C10H19N5S." [] synonym: "2-(methylthio)-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-(methylsulfanyl)-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(NC(C)C)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAEVYOVXGOFMJO-WYCIUFAECN" RELATED InChIKey [ChEBI:] synonym: "N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "Prometryn" EXACT [UM-BBD:] synonym: "Prometryne" RELATED [ChemIDplus:] xref: Beilstein:613575 "Beilstein Registry Number" xref: ChemIDplus:7287-19-6 "CAS Registry Number" xref: Gmelin:1044597 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7287-19-6 "CAS Registry Number" xref: UM-BBD:c0255 "UM-BBD compID" is_a: CHEBI:38061 ! methylthio-1,3,5-triazine herbicide is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:26279 name: propan-1-ols is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:2628 name: ambenonium chloride def: "A symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens." [] synonym: "(Oxalylbis(iminoethylene))bis((o-chlorobenzyl)diethylammonium) dichloride" RELATED [ChemIDplus:] synonym: "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "ambenonii chloridum" RELATED INN [ChemIDplus:] synonym: "ambenonium chloride" RELATED INN [KEGG DRUG:] synonym: "Ambenonium dichloride" RELATED [ChemIDplus:] synonym: "Ambestigmin chloride" RELATED [ChemIDplus:] synonym: "C28H42Cl2N4O2.2Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C28H42Cl4N4O2" RELATED FORMULA [ChEBI:] synonym: "Chlorure d'ambenonium" RELATED INN [ChemIDplus:] synonym: "Cloruro de ambenonio" RELATED INN [ChemIDplus:] synonym: "InChI=1/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H/fC28H42Cl2N4O2.2Cl/h31-32H;2*1h/q+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXUUXWKFVDVHIK-ZVSBXUMXCY" RELATED InChIKey [ChEBI:] synonym: "N,N'-Bis(2-diethylaminoethyl)oxamide bis(2-chlorobenzyl chloride)" RELATED [ChemIDplus:] xref: Beilstein:7563564 "Beilstein Registry Number" xref: ChemIDplus:115-79-7 "CAS Registry Number" xref: DrugBank:DB01122 "DrugBank" xref: KEGG DRUG:D01001 "KEGG DRUG" xref: Patent:DE1024517 "Patent" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:36094 ! organic chloride salt relationship: has_role CHEBI:35942 ! neurotransmitter agent relationship: has_role CHEBI:37733 ! cholinesterase inhibitor [Term] id: CHEBI:26282 name: propanals is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:26284 name: propane-1,2-diols is_a: CHEBI:26288 ! propanediol [Term] id: CHEBI:262867 name: 5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide alt_id: CHEBI:47315 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46921 ! indolecarboxamide is_a: CHEBI:48590 ! hydroxypiperidine is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:26287 name: propane-1,3-diols is_a: CHEBI:26288 ! propanediol [Term] id: CHEBI:26288 name: propanediol is_a: CHEBI:23824 ! diol [Term] id: CHEBI:262912 name: 5-[(4-morpholin-4-ylphenyl)thio]quinazoline-2,4-diamine alt_id: CHEBI:46101 is_a: CHEBI:38530 ! quinazolines is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:26292 name: propanone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:26294 name: propionyl group synonym: "C3H5O" RELATED FORMULA [ChEBI:] synonym: "CH3-CH2-CO-" RELATED [IUPAC:] synonym: "Pp" RELATED [CBN:] synonym: "propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "propionyl" RELATED [CBN:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:30768 ! propionic acid [Term] id: CHEBI:26296 name: propanoyl-CoA is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:2630 name: hydramethylnon def: "A hydrazone that has formula C25H24F6N4." [] synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one (3-[4-(trifluoromethyl)phenyl]-1-{2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene)hydrazone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Amdro" RELATED [KEGG COMPOUND:] synonym: "C25H24F6N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Combat" RELATED [ChemIDplus:] synonym: "Hydramethylnon" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/f/h32-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQVNEKKDSLOHHK-MJHPXVFFCC" RELATED InChIKey [ChEBI:] synonym: "Maxforce" RELATED [ChEBI:] synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (1,5-bis(alpha,alpha,alpha-trifluoro-p-tolyl)-1,4-pentadien-3-one)hydrazone" RELATED [ChemIDplus:] synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (3-(4-(trifluoromethyl)phenyl)-1-(2-(4-(trifluoromethyl)phenyl)ethenyl)-2-propenylidene)hydrazone" RELATED [ChemIDplus:] xref: ChemIDplus:6015162 "Beilstein Registry Number" xref: ChemIDplus:67485-29-4 "CAS Registry Number" xref: KEGG COMPOUND:67485-29-4 "CAS Registry Number" xref: KEGG COMPOUND:C10994 "KEGG COMPOUND" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38532 ! hydrazone is_a: CHEBI:39447 ! pyrimidines relationship: has_role CHEBI:38499 ! mitochondrial cytochrome-bc1 complex inhibitor [Term] id: CHEBI:26300 name: propenol is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:26302 name: propenoyl-CoA is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:26307 name: propionitrile is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:26308 name: propyl group synonym: "-[CH2]2-CH3" RELATED [ChEBI:] synonym: "C3H7" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]2-" RELATED [IUPAC:] synonym: "n-propyl" RELATED [ChEBI:] synonym: "Pr" RELATED [CBN:] synonym: "propan-1-yl" RELATED [ChEBI:] synonym: "propyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32879 ! propane [Term] id: CHEBI:26313 name: propynol is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:26333 name: prostaglandin def: "Naturally occurring compounds derived from the parent C20 acid, prostanoic acid." [] synonym: "prostaglandin" EXACT [ChEBI:] synonym: "prostaglandins" EXACT IUPAC_NAME [IUPAC:] synonym: "prostaglandins" RELATED [ChEBI:] xref: ChemIDplus:11000-26-3 "CAS Registry Number" xref: LIPID MAPS:LMFA0301 "LIPID MAPS class" is_a: CHEBI:26347 ! prostanoid relationship: has_functional_parent CHEBI:8504 ! prostanoic acid [Term] id: CHEBI:26334 name: prostaglandins A synonym: "[*][C@@H]1[C@@H]([*])C=CC1=O" RELATED SMILES [ChEBI:] synonym: "PGA" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26335 name: prostaglandins B synonym: "[*]C1=C([*])CCC1=O" RELATED SMILES [ChEBI:] synonym: "PGB" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26336 name: prostaglandins C synonym: "[*][C@H]1C(=O)CC=C1[*]" RELATED SMILES [ChEBI:] synonym: "PGC" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26337 name: prostaglandins D synonym: "O[C@H]1CC(=O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] synonym: "PGD" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26338 name: prostaglandins E synonym: "O[C@@H]1CC(=O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] synonym: "PGE" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:2634 name: amidine def: "Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine." [] synonym: "amidine" EXACT [IUPAC:] synonym: "Amidines" RELATED [KEGG COMPOUND:] synonym: "amidines" EXACT IUPAC_NAME [IUPAC:] synonym: "amidines" RELATED [ChEBI:] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:26340 name: prostaglandins F synonym: "OC1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] synonym: "PGF" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26343 name: prostaglandins G synonym: "[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*]" RELATED SMILES [ChEBI:] synonym: "PGG" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26344 name: prostaglandins H synonym: "[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*]" RELATED SMILES [ChEBI:] synonym: "PGH" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26345 name: prostaglandins I synonym: "[H][C@]12C[C@@H](O)[C@H]([*])[C@@]1([H])CC([*])O2" RELATED SMILES [ChEBI:] synonym: "PGI" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26346 name: prostaglandins J synonym: "[*][C@H]1C=CC(=O)[C@@H]1[*]" RELATED SMILES [ChEBI:] synonym: "PGJ" RELATED [ChEBI:] is_a: CHEBI:26333 ! prostaglandin [Term] id: CHEBI:26347 name: prostanoid def: "The family of natural prostaglandins and prostaglandin-like compounds." [] synonym: "prostanoid" EXACT [ChEBI:] synonym: "prostanoids" EXACT IUPAC_NAME [IUPAC:] synonym: "prostanoids" RELATED [ChEBI:] is_a: CHEBI:23899 ! icosanoid [Term] id: CHEBI:26348 name: prosthetic group def: "A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity." [] synonym: "groupe prosthetique" RELATED [IUPAC:] synonym: "prosthetic group" EXACT IUPAC_NAME [IUPAC:] synonym: "prosthetic groups" RELATED [ChEBI:] is_a: CHEBI:23357 ! cofactor [Term] id: CHEBI:26349 name: proteochondroitin sulfate is_a: CHEBI:37396 ! proteoglycan [Term] id: CHEBI:26354 name: protochlorophyllides is_a: CHEBI:38206 ! chlorophyllide [Term] id: CHEBI:26355 name: heme b def: "An iron--protoporphyrin coordination complex." [] synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)iron" RELATED [IUPAC:] synonym: "(protoporphyrinato)iron" EXACT IUPAC_NAME [IUPAC:] synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron" RELATED [IUPAC:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] synonym: "haem b" RELATED [COMe:] synonym: "heme" RELATED [ChEBI:] synonym: "heme b" EXACT [IUPAC:] synonym: "protoheme" RELATED [ChEBI:] synonym: "protoheme IX" RELATED [UniProt:] synonym: "PROTOPORPHYRIN IX CONTAINING FE" RELATED [PDBeChem:] xref: COMe:MOL000013 "COMe" xref: PDBeChem:HEM "PDBeChem" is_a: CHEBI:30413 ! heme is_a: CHEBI:36158 ! metalloprotoporphyrin [Term] id: CHEBI:2636 name: amifostine alt_id: CHEBI:212480 def: "A thiophosphate that has formula C5H15N2O3PS." [] synonym: "amifostina" RELATED INN [ChEBI:] synonym: "amifostine" RELATED INN [ChemIDplus:] synonym: "Amifostine" EXACT [KEGG COMPOUND:] synonym: "amifostinum" RELATED INN [ChEBI:] synonym: "C5H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethyol" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKOQGQFVAUAYPM-DEPUQRHOCN" RELATED InChIKey [ChEBI:] synonym: "NCCCNCCSP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "WR-1065" RELATED [DrugBank:] xref: Beilstein:2088122 "Beilstein Registry Number" xref: ChemIDplus:20537-88-6 "CAS Registry Number" xref: DrugBank:DB01143 "DrugBank" xref: KEGG COMPOUND:C06819 "KEGG COMPOUND" xref: Patent:US3892824 "Patent" is_a: CHEBI:37511 ! thiophosphate relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50267 ! protective agent [Term] id: CHEBI:26361 name: protoporphyrins is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:26362 name: pseudonigeran is_a: CHEBI:25541 ! nigerans [Term] id: CHEBI:26366 name: pseudouridines is_a: CHEBI:36991 ! C-glycosyl pyrimidine [Term] id: CHEBI:26369 name: psoralens is_a: CHEBI:24128 ! furanocoumarin [Term] id: CHEBI:2637 name: amikacin alt_id: CHEBI:433157 def: "An alpha-D-glucoside that has formula C22H43N5O13." [] synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-N-(L(-)-gamma-amino-alpha-hydroxybutyryl)kanamycin A" RELATED [ChemIDplus:] synonym: "amikacin" RELATED INN [ChemIDplus:] synonym: "Amikacin" EXACT [KEGG COMPOUND:] synonym: "amikacina" RELATED INN [ChemIDplus:] synonym: "amikacine" RELATED INN [ChemIDplus:] synonym: "amikacinum" RELATED INN [ChemIDplus:] synonym: "C22H43N5O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKCWBDHBTVXHDL-VLZSSAFWDT" RELATED InChIKey [ChEBI:] synonym: "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine" RELATED [ChemIDplus:] xref: Beilstein:5915117 "Beilstein Registry Number" xref: ChemIDplus:37517-28-5 "CAS Registry Number" xref: DrugBank:DB00479 "DrugBank" xref: KEGG COMPOUND:37517-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C06820 "KEGG COMPOUND" xref: KEGG DRUG:D02543 "KEGG DRUG" xref: Patent:DE2234315 "Patent" xref: Patent:US3781268 "Patent" is_a: CHEBI:22390 ! alpha-D-glucoside relationship: has_functional_parent CHEBI:17630 ! kanamycin A relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:26373 name: pteridines is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26374 name: pterin synonym: "4-oxopterin" RELATED [ChemIDplus:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] synonym: "pteridoxamine" RELATED [ChemIDplus:] synonym: "pterin" EXACT [ChemIDplus:] xref: ChEBI:C00715 "KEGG COMPOUND" xref: ChemIDplus:2236-60-4 "CAS Registry Number" is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:26375 name: pterins is_a: CHEBI:26373 ! pteridines [Term] id: CHEBI:26376 name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate def: "A pteroate that has formula C14H11N6O3." [] synonym: "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1/fC14H11N6O3/h21H,15H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-HOQKMNIVCT" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C([O-])=O)cnc2n1" RELATED SMILES [ChEBI:] xref: Beilstein:8512174 "Beilstein Registry Number" is_a: CHEBI:38793 ! pteroate is_a: CHEBI:38796 ! pteroates relationship: is_conjugate_base_of CHEBI:27623 ! 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid relationship: is_tautomer_of CHEBI:37078 ! 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate [Term] id: CHEBI:26377 name: pterocarpan is_a: CHEBI:50753 ! isoflavonoid relationship: has_role CHEBI:26115 ! phytoalexin [Term] id: CHEBI:26379 name: pteroyl group synonym: "4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:2638 name: amikacin disulfate def: "An aminoglycoside sulfate salt that has formula C22H43N5O13.H2O4S." [] synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[H+].[H+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "amikacin bis(sulphate)" RELATED [ChemIDplus:] synonym: "amikacin disulfate" EXACT [ChemIDplus:] synonym: "amikacin disulphate" RELATED [ChEBI:] synonym: "Amikacin sulfate" RELATED [KEGG COMPOUND:] synonym: "Amikan" RELATED BRAND_NAME [ChEBI:] synonym: "Amikin" RELATED BRAND_NAME [DrugBank:] synonym: "C22H43N5O13.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C22H47N5O21S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1/fC22H43N5O13.2O4S.4H/h27H;;;;;;/q;2*-2;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXKSEJFHKVNEFI-SCGOUGGUDE" RELATED InChIKey [ChEBI:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)" RELATED [ChemIDplus:] synonym: "Pierami" RELATED [ChemIDplus:] xref: Beilstein:6172633 "Beilstein Registry Number" xref: ChemIDplus:39831-55-5 "CAS Registry Number" xref: DrugBank:DB00479 "DrugBank" xref: KEGG COMPOUND:39831-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C08045 "KEGG COMPOUND" xref: KEGG DRUG:D00865 "KEGG DRUG" is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_part CHEBI:2637 ! amikacin [Term] id: CHEBI:26380 name: pteroylglutamyl group synonym: "C19H18N7O6" RELATED FORMULA [ChEBI:] synonym: "folyl group" RELATED [ChEBI:] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-gamma-L-glutamyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22487 ! alpha-aminoacyl group [Term] id: CHEBI:26381 name: p-menth-4(8)-en-3-one def: "An enone that has formula C10H16O." [] synonym: "(+-)-Pulegone" RELATED [ChemIDplus:] synonym: "1-Isopropylidene-4-methyl-2-cyclohexanone" RELATED [ChemIDplus:] synonym: "1-Methyl-4-isopropylidene-3-cyclohexanone" RELATED [ChemIDplus:] synonym: "4(8)-p-Menthen-3-one" RELATED [ChemIDplus:] synonym: "5-Methyl-2-(1-methylethylidene)cyclohexanone" RELATED [ChemIDplus:] synonym: "5-methyl-2-(propan-2-ylidene)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyl-2-isopropylidenecyclohexanone" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(C(=O)C1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NZGWDASTMWDZIW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Pulegone" RELATED [ChemIDplus:] xref: ChemIDplus:15932-80-6 "CAS Registry Number" is_a: CHEBI:25186 ! p-menthane monoterpenoid is_a: CHEBI:51689 ! enone relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:26383 name: pullulanpyrazole is_a: CHEBI:26384 ! pullulans [Term] id: CHEBI:26384 name: pullulans is_a: CHEBI:24384 ! glycogens [Term] id: CHEBI:26385 name: purine alkaloid synonym: "purine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26401 ! purines [Term] id: CHEBI:26386 name: purine nucleobase synonym: "purine bases" RELATED [ChEBI:] synonym: "purine nucleobase" EXACT [ChEBI:] synonym: "purine nucleobases" RELATED [ChEBI:] xref: KEGG COMPOUND:C15587 "KEGG COMPOUND" is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:26401 ! purines [Term] id: CHEBI:26387 name: purine 2'-deoxyribonucleoside diphosphate synonym: "purine 2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:17955 ! 2'-deoxyribonucleoside diphosphate is_a: CHEBI:26391 ! purine nucleoside diphosphate [Term] id: CHEBI:26388 name: purine 2'-deoxyribonucleoside monophosphate synonym: "purine 2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26392 ! purine nucleoside monophosphate [Term] id: CHEBI:26389 name: purine deoxyribonucleoside triphosphate synonym: "purine deoxyribonucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:16516 ! 2'-deoxyribonucleoside triphosphate is_a: CHEBI:26393 ! purine nucleoside triphosphate [Term] id: CHEBI:2639 name: amiloride alt_id: CHEBI:189526 def: "A carboxamide that has formula C6H8ClN7O." [] synonym: "3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "amilorida" RELATED INN [ChemIDplus:] synonym: "amiloride" RELATED INN [ChEBI:] synonym: "Amiloride" EXACT [KEGG COMPOUND:] synonym: "amiloridum" RELATED INN [ChemIDplus:] synonym: "C6H8ClN7O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/f/h10,14H,8-9,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSDQTOBWRPYKKA-BCNHUQFLCC" RELATED InChIKey [ChEBI:] synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide" RELATED [ChemIDplus:] synonym: "NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" RELATED SMILES [ChEBI:] xref: Beilstein:616612 "Beilstein Registry Number" xref: ChemIDplus:2609-46-3 "CAS Registry Number" xref: DrugBank:DB00594 "DrugBank" xref: KEGG COMPOUND:2609-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C06821 "KEGG COMPOUND" xref: KEGG DRUG:D07447 "KEGG DRUG" xref: Patent:BE639386 "Patent" xref: Patent:US3313813 "Patent" is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:38314 ! pyrazines relationship: has_role CHEBI:38633 ! sodium channel blocker [Term] id: CHEBI:26390 name: purine 2'-deoxyribonucleotide synonym: "purine 2'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:19260 ! 2'-deoxyribonucleotide is_a: CHEBI:26395 ! purine nucleotide [Term] id: CHEBI:26391 name: purine nucleoside diphosphate synonym: "purine nucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:16862 ! nucleoside diphosphate [Term] id: CHEBI:26392 name: purine nucleoside monophosphate synonym: "purine nucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:17188 ! nucleoside monophosphate [Term] id: CHEBI:26393 name: purine nucleoside triphosphate synonym: "purine nucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:26394 name: purine nucleoside synonym: "purine nucleoside" EXACT [ChEBI:] synonym: "purine nucleosides" RELATED [ChEBI:] is_a: CHEBI:26401 ! purines is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:26395 name: purine nucleotide synonym: "purine nucleotides" RELATED [ChEBI:] is_a: CHEBI:26401 ! purines is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26396 name: purine ribonucleoside diphosphate synonym: "purine ribonucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:17668 ! ribonucleoside diphosphate is_a: CHEBI:26391 ! purine nucleoside diphosphate [Term] id: CHEBI:26397 name: purine ribonucleoside monophosphate synonym: "purine ribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26392 ! purine nucleoside monophosphate is_a: CHEBI:26558 ! ribonucleoside monophosphate [Term] id: CHEBI:26398 name: purine ribonucleoside triphosphate synonym: "purine ribonucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:17972 ! ribonucleoside triphosphate is_a: CHEBI:26393 ! purine nucleoside triphosphate [Term] id: CHEBI:26399 name: purine ribonucleoside synonym: "purine ribonucleosides" RELATED [ChEBI:] is_a: CHEBI:18254 ! ribonucleoside is_a: CHEBI:26394 ! purine nucleoside [Term] id: CHEBI:2640 name: amiloride hydrochloride def: "A hydrochloride that has formula C6H8ClN7O.2H2O.HCl." [] synonym: "[H+].O.O.[Cl-].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" RELATED SMILES [ChEBI:] synonym: "Amilorid hydrochlorid-2-wasser" RELATED [ChemIDplus:] synonym: "C6H8ClN7O.2H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2/fC6H8ClN7O.Cl.2H2O.H/h10,14H,8-9,11H2;1h;;;/q;-1;;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTKVFMLMEYCWMK-DHZQEMEQCF" RELATED InChIKey [ChEBI:] synonym: "Modamide" RELATED INN [ChemIDplus:] synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4038903 "Beilstein Registry Number" xref: ChemIDplus:17440-83-4 "CAS Registry Number" xref: DrugBank:DB00594 "DrugBank" xref: KEGG DRUG:D00649 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:2639 ! amiloride [Term] id: CHEBI:26400 name: purine ribonucleotide synonym: "purine ribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26395 ! purine nucleotide is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:26401 name: purines is_a: CHEBI:35875 ! imidazopyrimidine [Term] id: CHEBI:26403 name: puromycin 5'-phosphate synonym: "puromycin 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:36976 ! nucleotide relationship: has_functional_parent CHEBI:17939 ! puromycin [Term] id: CHEBI:26404 name: puromycins is_a: CHEBI:22260 ! adenosines relationship: has_role CHEBI:25605 ! nucleoside antibiotic [Term] id: CHEBI:26406 name: N-substituted putrescine synonym: "N-substituted putrescines" RELATED [ChEBI:] synonym: "putrescines" RELATED [ChEBI:] is_a: CHEBI:50441 ! N-substituted diamine relationship: has_functional_parent CHEBI:17148 ! putrescine [Term] id: CHEBI:26407 name: pyrans is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:26409 name: pyrazole insecticide synonym: "pyrazole insecticides" RELATED [ChEBI:] is_a: CHEBI:38601 ! pyrazole pesticide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:26410 name: pyrazoles is_a: CHEBI:23677 ! diazole [Term] id: CHEBI:26413 name: pyrethroid insecticide synonym: "pyrethroid insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 ! insecticide is_a: CHEBI:39000 ! sodium channel modulator [Term] id: CHEBI:26414 name: pyridazinone synonym: "pyridazinones" RELATED [ChEBI:] is_a: CHEBI:37921 ! pyridazines [Term] id: CHEBI:26416 name: pyridine alkaloid synonym: "pyridine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:26420 name: pyridinemonocarboxylic acid synonym: "pyridinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:26421 name: pyridines is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26432 name: pyrimidine nucleobase synonym: "pyrimidine bases" RELATED [ChEBI:] synonym: "pyrimidine nucleobase" EXACT [ChEBI:] synonym: "pyrimidine nucleobases" RELATED [ChEBI:] is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26433 name: pyrimidine 2'-deoxyribonucleoside diphosphate synonym: "pyrimidine 2'-deoxyribonucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:17955 ! 2'-deoxyribonucleoside diphosphate is_a: CHEBI:26437 ! pyrimidine nucleoside diphosphate [Term] id: CHEBI:26434 name: pyrimidine 2'-deoxyribonucleoside monophosphate synonym: "pyrimidine 2'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26438 ! pyrimidine nucleoside monophosphate [Term] id: CHEBI:26435 name: pyrimidine deoxyribonucleoside triphosphate synonym: "pyrimidine deoxyribonucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:16516 ! 2'-deoxyribonucleoside triphosphate is_a: CHEBI:26439 ! pyrimidine nucleoside triphosphate [Term] id: CHEBI:26436 name: pyrimidine 2'-deoxyribonucleotide synonym: "pyrimidine 2'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:19260 ! 2'-deoxyribonucleotide is_a: CHEBI:26441 ! pyrimidine nucleotide [Term] id: CHEBI:26437 name: pyrimidine nucleoside diphosphate synonym: "pyrimidine nucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:16862 ! nucleoside diphosphate [Term] id: CHEBI:26438 name: pyrimidine nucleoside monophosphate synonym: "pyrimidine nucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:17188 ! nucleoside monophosphate [Term] id: CHEBI:26439 name: pyrimidine nucleoside triphosphate synonym: "pyrimidine nucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:26440 name: pyrimidine nucleoside synonym: "pyrimidine nucleosides" RELATED [ChEBI:] is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26441 name: pyrimidine nucleotide synonym: "pyrimidine nucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 ! nucleotide is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26442 name: pyrimidine ribonucleoside diphosphate synonym: "pyrimidine ribonucleoside diphosphates" RELATED [ChEBI:] is_a: CHEBI:17668 ! ribonucleoside diphosphate is_a: CHEBI:26437 ! pyrimidine nucleoside diphosphate [Term] id: CHEBI:26443 name: pyrimidine ribonucleoside monophosphate synonym: "pyrimidine ribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26438 ! pyrimidine nucleoside monophosphate is_a: CHEBI:26558 ! ribonucleoside monophosphate [Term] id: CHEBI:26444 name: pyrimidine ribonucleoside triphosphate synonym: "pyrimidine ribonucleoside triphosphates" RELATED [ChEBI:] is_a: CHEBI:17972 ! ribonucleoside triphosphate is_a: CHEBI:26439 ! pyrimidine nucleoside triphosphate [Term] id: CHEBI:26446 name: pyrimidine ribonucleotide synonym: "pyrimidine ribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:26447 name: pyrimidinemonocarboxylic acid synonym: "pyrimidinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26452 name: pyrrolecarboxylate synonym: "pyrrolecarboxylates" RELATED [ChEBI:] is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:26454 name: pyrrolecarboxylic acid def: "A carboxylic acid having somewhere in its structure a pyrrole ring." [] synonym: "pyrrolecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26455 ! pyrroles [Term] id: CHEBI:26455 name: pyrroles is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26456 name: pyrrolidine alkaloid synonym: "pyrrolidine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:26457 name: 1-pyrrolinecarboxylate synonym: "1-pyrrolinecarboxylates" RELATED [ChEBI:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23763 ! pyrroline is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:26461 name: pyrroloquinoline cofactor xref: COMe:MOL000075 "COMe" is_a: CHEBI:50918 ! pyrroloquinoline relationship: has_role CHEBI:23357 ! cofactor [Term] id: CHEBI:26469 name: quaternary nitrogen compound is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:26481 name: quercetin bissulfate synonym: "quercetin bissulfate" EXACT [ChEBI:] synonym: "quercetin bissulfates" RELATED [ChEBI:] is_a: CHEBI:26482 ! quercetin sulfate [Term] id: CHEBI:26482 name: quercetin sulfate synonym: "quercetin sulfate" EXACT [ChEBI:] synonym: "quercetin sulfates" RELATED [ChEBI:] is_a: CHEBI:37840 ! hydroxyflavone sulfate relationship: has_functional_parent CHEBI:16243 ! quercetin [Term] id: CHEBI:26483 name: quercetin trissulfate synonym: "quercetin trissulfate" EXACT [ChEBI:] synonym: "quercetin trissulfates" RELATED [ChEBI:] is_a: CHEBI:26482 ! quercetin sulfate [Term] id: CHEBI:26490 name: quinate def: "A cyclitol carboxylate." [] is_a: CHEBI:36125 ! cyclitol carboxylic acid anion relationship: is_conjugate_base_of CHEBI:26493 ! quinic acid [Term] id: CHEBI:26491 name: quinhydrone def: "An addition compound that has formula C12H10O4." [] synonym: "C12H10O4" RELATED FORMULA [ChEBI:] synonym: "Chinhydron" RELATED [ChemIDplus:] synonym: "cyclohexa-2,5-diene-1,4-dione--benzene-1,4-diol (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "green hydroquinone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=BDJXVNRFAQSMAA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(O)cc1.O=C2C=CC(=O)C=C2" RELATED SMILES [ChEBI:] synonym: "p-benzoquinhydrone" RELATED [ChemIDplus:] synonym: "p-benzoquinone--hydroquinone compound (1:1)" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3919222 "Beilstein Registry Number" xref: ChemIDplus:106-34-3 "CAS Registry Number" xref: Gmelin:253527 "Gmelin Registry Number" xref: NIST Chemistry WebBook:106-34-3 "CAS Registry Number" is_a: CHEBI:35504 ! addition compound [Term] id: CHEBI:26493 name: quinic acid def: "A cyclitol carboxylic acid." [] is_a: CHEBI:36123 ! cyclitol carboxylic acid relationship: is_conjugate_acid_of CHEBI:26490 ! quinate [Term] id: CHEBI:26507 name: dihydroxyquinoline is_a: CHEBI:38774 ! hydroxyquinoline [Term] id: CHEBI:26508 name: quinoline N-oxide synonym: "quinoline N-oxides" RELATED [ChEBI:] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35580 ! N-oxide [Term] id: CHEBI:26509 name: quinoline alkaloid synonym: "quinoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:2651 name: alpha-aminoacyl-tRNA synonym: "Aminoacyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "C12H19NO11PR3(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05156 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17843 ! transfer RNA [Term] id: CHEBI:26512 name: quinolinemonocarboxylic acid synonym: "quinolinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:26513 name: quinolines def: "A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring." [] is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:26515 name: quinolizidine alkaloid synonym: "quinolizidine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26516 ! quinolizidines [Term] id: CHEBI:26516 name: quinolizidines is_a: CHEBI:38063 ! quinolizines [Term] id: CHEBI:26518 name: quinuclidines is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:26519 name: radical def: "A molecular entity possessing an unpaired electron." [] synonym: "free radical" RELATED [ChEBI:] synonym: "freies Radikal" RELATED [ChEBI:] synonym: "radical" EXACT IUPAC_NAME [IUPAC:] synonym: "radical libre" RELATED [ChEBI:] synonym: "radicales libres" RELATED [ChEBI:] synonym: "radicals" RELATED [IUPAC:] synonym: "Radikal" RELATED [ChEBI:] synonym: "Radikale" RELATED [ChEBI:] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:26523 name: reactive oxygen species def: "Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers." [] synonym: "ROS" RELATED [ChEBI:] is_a: CHEBI:25806 ! oxygen molecular entity [Term] id: CHEBI:2653 name: aminocarb def: "A carbamate ester that has formula C11H16N2O2." [] synonym: "4-(Dimethylamino)-3-cresyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "4-(Dimethylamino)-3-methylphenol methyl carbamate" RELATED [NIST Chemistry WebBook:] synonym: "4-(dimethylamino)-3-methylphenyl N-methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Dimethylamino)-m-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "Aminocarb" EXACT [KEGG COMPOUND:] synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccc(N(C)C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMIDOCRTMDIQIJ-XWKXFZRBCG" RELATED InChIKey [ChEBI:] synonym: "Matacil" RELATED [KEGG COMPOUND:] xref: Beilstein:2808681 "Beilstein Registry Number" xref: ChemIDplus:2032-59-9 "CAS Registry Number" xref: KEGG COMPOUND:2032-59-9 "CAS Registry Number" xref: KEGG COMPOUND:C11071 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2032-59-9 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33904 ! molluscicide relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:26533 name: reticuline alt_id: CHEBI:562578 def: "An isoquinolinol that has formula C19H23NO4." [] synonym: "1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLYRWXGMIUIHG-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:338033 "Beilstein Registry Number" xref: Beilstein:6004801 "Beilstein Registry Number" xref: Beilstein:95672 "Beilstein Registry Number" is_a: CHEBI:22750 ! benzylisoquinoline alkaloid is_a: CHEBI:24923 ! isoquinolinol is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline [Term] id: CHEBI:26534 name: retinals is_a: CHEBI:26537 ! retinoid [Term] id: CHEBI:26536 name: retinoic acid def: "A retinoid that has formula C20H28O2." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-PKSOQXRJCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26537 ! retinoid relationship: is_conjugate_acid_of CHEBI:15036 ! retinoate [Term] id: CHEBI:26537 name: retinoid def: "Oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof." [] synonym: "retinoid" EXACT [ChEBI:] synonym: "retinoids" EXACT IUPAC_NAME [IUPAC:] synonym: "retinoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid [Term] id: CHEBI:26539 name: retinoyl group synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20C27O" RELATED FORMULA [ChEBI:] synonym: "retinoyl" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:2654 name: aminoglutethimide alt_id: CHEBI:106317 def: "A six-membered cyclic dicarboximide compound having ethyl and 4-aminophenyl substituents at the 3-position." [] synonym: "2-(p-Aminophenyl)-2-ethylglutarimide" RELATED [ChemIDplus:] synonym: "3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethyl-3-(p-aminophenyl)-2,6-dioxopiperidine" RELATED [ChemIDplus:] synonym: "alpha-(p-Aminophenyl)-alpha-ethylglutarimide" RELATED [NIST Chemistry WebBook:] synonym: "aminoglutethimide" RELATED INN [KEGG DRUG:] synonym: "aminoglutethimidum" RELATED INN [ChemIDplus:] synonym: "aminoglutetimida" RELATED INN [ChemIDplus:] synonym: "C13H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "DL-Aminoglutethimide" RELATED [DrugBank:] synonym: "InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBVIMPUHSLWNV-YAQRNVERCR" RELATED InChIKey [ChEBI:] synonym: "p-Aminoglutethimide" RELATED [ChemIDplus:] synonym: "P-Aminoglutethimide" RELATED [DrugBank:] xref: Beilstein:210656 "Beilstein Registry Number" xref: ChemIDplus:125-84-8 "CAS Registry Number" xref: DrugBank:125-84-8 "CAS Registry Number" xref: DrugBank:DB00357 "DrugBank" xref: KEGG COMPOUND:125-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C07617 "KEGG COMPOUND" xref: KEGG DRUG:125-84-8 "CAS Registry Number" xref: KEGG DRUG:D00574 "KEGG DRUG" xref: NIST Chemistry WebBook:125-84-8 "CAS Registry Number" xref: Patent:US2848455 "Patent" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:48589 ! piperidone relationship: has_functional_parent CHEBI:5435 ! piperidine-2,6-dione relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:37962 ! adrenergic agent relationship: has_role CHEBI:50790 ! aromatase inhibitor [Term] id: CHEBI:26541 name: retinyl group synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29" RELATED FORMULA [ChEBI:] synonym: "retinyl" RELATED [ChEBI:] is_a: CHEBI:26249 ! prenyl groups [Term] id: CHEBI:26543 name: rhamnogalacturonan is_a: CHEBI:24174 ! galacturonan [Term] id: CHEBI:26544 name: rhamnonate synonym: "C6H11O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33865 ! rhamnonates relationship: is_conjugate_base_of CHEBI:21376 ! rhamnonic acid [Term] id: CHEBI:26545 name: rhamnonolactone synonym: "rhamnonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:26546 name: rhamnose synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33983 ! deoxymannose [Term] id: CHEBI:26547 name: rhamnoside synonym: "rhamnoside" EXACT [ChEBI:] synonym: "rhamnosides" RELATED [ChEBI:] is_a: CHEBI:35315 ! deoxy hexoside [Term] id: CHEBI:26548 name: rhamnosylglucoside synonym: "rhamnosylglucoside" EXACT [ChEBI:] synonym: "rhamnosylglucosides" RELATED [ChEBI:] is_a: CHEBI:35319 ! O-glycosylglycoside [Term] id: CHEBI:26551 name: ribaric acid is_a: CHEBI:25896 ! pentaric acid relationship: is_conjugate_acid_of CHEBI:35394 ! ribarate(1-) [Term] id: CHEBI:26554 name: ribitol phosphate synonym: "ribitol phosphate" EXACT [UniProt:] synonym: "ribitol phosphate" EXACT [ChEBI:] synonym: "ribitol phosphates" RELATED [ChEBI:] is_a: CHEBI:25898 ! pentitol phosphate [Term] id: CHEBI:26556 name: 1-ribosylimidazolecarboxamide synonym: "1-ribosylimidazolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37293 ! 1-ribosylimidazole [Term] id: CHEBI:26558 name: ribonucleoside monophosphate synonym: "ribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:17188 ! nucleoside monophosphate [Term] id: CHEBI:26561 name: ribonucleotide synonym: "ribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26562 ! ribose phosphate is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26562 name: ribose phosphate synonym: "ribose phosphate" EXACT [ChEBI:] synonym: "ribose phosphates" RELATED [ChEBI:] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:26563 name: ribose triphosphate synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] synonym: "ribose triphosphate" EXACT [ChEBI:] synonym: "ribose triphosphates" RELATED [ChEBI:] is_a: CHEBI:26562 ! ribose phosphate [Term] id: CHEBI:26565 name: ribosyl group synonym: "C5H9O4" RELATED FORMULA [ChEBI:] synonym: "ribofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ribosyl" RELATED [ChEBI:] is_a: CHEBI:26566 ! ribosyl groups [Term] id: CHEBI:26566 name: ribosyl groups is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:26567 name: N-ribosyl-N(6)-isopentenyladenine is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:38643 ! 6-isopentenylaminopurine relationship: has_role CHEBI:23530 ! cytokinins [Term] id: CHEBI:26568 name: ribosylamine is_a: CHEBI:21731 ! N-glycosyl compound [Term] id: CHEBI:26569 name: 5'-ribothymidylyl group synonym: "5-methyl-5'-uridylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "ribothymidylyl group" RELATED [ChEBI:] is_a: CHEBI:25613 ! nucleotidyl group [Term] id: CHEBI:26571 name: ribulose 1-phosphate is_a: CHEBI:26573 ! ribulose phosphate relationship: has_functional_parent CHEBI:28721 ! ribulose [Term] id: CHEBI:26573 name: ribulose phosphate synonym: "ribulose phosphate" EXACT [ChEBI:] synonym: "ribulose phosphates" RELATED [ChEBI:] is_a: CHEBI:24976 ! ketopentose phosphate [Term] id: CHEBI:26576 name: ricinoleate ester is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:28592 ! ricinoleic acid [Term] id: CHEBI:26580 name: rifamycin is_a: CHEBI:22565 ! ansamycin is_a: CHEBI:39270 ! naphthofuran [Term] id: CHEBI:26587 name: rutinoside synonym: "rutinoside" EXACT [ChEBI:] synonym: "rutinosides" RELATED [ChEBI:] is_a: CHEBI:26548 ! rhamnosylglucoside [Term] id: CHEBI:26588 name: 1,3,5-triazines def: "Any compound with a 1,3,5-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 3 and 5 of the core benzene ring structure." [] synonym: "s-triazines" RELATED [ChEBI:] is_a: CHEBI:38102 ! triazines [Term] id: CHEBI:26590 name: sabinol def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "(3R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C12CC1(C[C@@H](O)C2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8?,9-,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFQXBNVOAKNAY-HWOCKDDLBF" RELATED InChIKey [ChEBI:] is_a: CHEBI:25186 ! p-menthane monoterpenoid [Term] id: CHEBI:26600 name: salutaridinol def: "A morphinane alkaloid that has formula C19H23NO4." [] synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14?,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSADFZHWMEBHH-QWYDSHIEBR" RELATED InChIKey [ChEBI:] xref: Beilstein:1552911 "Beilstein Registry Number" is_a: CHEBI:25418 ! morphinane alkaloid relationship: has_parent_hydride CHEBI:35649 ! morphinan [Term] id: CHEBI:266039 name: 4-methoxyphenylethylamine def: "A primary amine consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position." [] synonym: "2-(4-Methoxyphenyl)ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-methoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-Methoxyphenyl)ethylamine" RELATED [ChemIDplus:] synonym: "2-(p-Methoxyphenyl)ethylamine" RELATED [ChemIDplus:] synonym: "4-Methoxy-2-phenethylamine" RELATED [ChemIDplus:] synonym: "4-Methoxy-beta-phenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "4-Methoxybenzeneethanamine" RELATED [ChemIDplus:] synonym: "4-Methoxyphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "4-Methoxyphenethylamine" RELATED [ChemIDplus:] synonym: "C9H13NO" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCN)cc1" RELATED SMILES [ChEBI:] synonym: "Homoanisylamine" RELATED [ChEBI:] synonym: "InChI=1/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LTPVSOCPYWDIFU-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O-Methyltyramine" RELATED [ChemIDplus:] synonym: "p-Methoxyphenethylamine" RELATED [ChemIDplus:] synonym: "p-Methoxyphenylethylamine" RELATED [ChemIDplus:] xref: Beilstein:508967 "Beilstein Registry Number" xref: ChemIDplus:55-81-2 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: Gmelin:2093996 "Gmelin Registry Number" xref: NIST Chemistry WebBook:55-81-2 "CAS Registry Number" is_a: CHEBI:32877 ! primary amine relationship: has_parent_hydride CHEBI:18397 ! 2-phenylethylamine [Term] id: CHEBI:26604 name: santonin synonym: "santonin" EXACT [ChEBI:] synonym: "santonins" RELATED [ChEBI:] is_a: CHEBI:39270 ! naphthofuran relationship: has_role CHEBI:25491 ! nematicide [Term] id: CHEBI:26605 name: sapogenin glycoside synonym: "sapogenin glycoside" EXACT [ChEBI:] synonym: "sapogenin glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside relationship: has_functional_parent CHEBI:26606 ! sapogenin [Term] id: CHEBI:26606 name: sapogenin def: "Any of the aglycon moieties of saponins; they may be steroids or triterpenes." [] synonym: "sapogenin" EXACT [ChEBI:] synonym: "sapogenins" RELATED [ChEBI:] is_a: CHEBI:20675 ! 5beta-spirostan [Term] id: CHEBI:26607 name: saturated fatty acid def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." [] synonym: "saturated fatty acid" EXACT [ChEBI:] synonym: "saturated fatty acids" RELATED [ChEBI:] synonym: "SFA" RELATED [ChEBI:] synonym: "SFAs" RELATED [ChEBI:] xref: CiteXplore:16492686 "PubMed citation" xref: CiteXplore:19763019 "PubMed citation" xref: CiteXplore:20237329 "PubMed citation" is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:26613 name: scyllo-inositol phosphate synonym: "scyllo-inositol phosphates" RELATED [ChEBI:] is_a: CHEBI:24846 ! inositol phosphate [Term] id: CHEBI:26616 name: seco-androstane synonym: "seco-androstanes" RELATED [ChEBI:] is_a: CHEBI:35788 ! seco-steroid [Term] id: CHEBI:26619 name: secondary metabolite def: "A metabolite that is not directly involved in the normal growth, development or reproduction of an organism." [] synonym: "secondary metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:26623 name: selenates is_a: CHEBI:18170 ! selenic acid [Term] id: CHEBI:26625 name: selenides is_a: CHEBI:26628 ! selenium molecular entity [Term] id: CHEBI:26626 name: selenites def: "Salts and esters of selenous acid." [] relationship: has_functional_parent CHEBI:26642 ! selenous acid [Term] id: CHEBI:26628 name: selenium molecular entity synonym: "selenium molecular entities" RELATED [ChEBI:] synonym: "selenium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:27568 ! selenium atom [Term] id: CHEBI:26629 name: selenoamino acid is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:25712 ! organoselenium compound [Term] id: CHEBI:2663 name: amiodarone alt_id: CHEBI:127185 def: "An organoiodine compound that has formula C25H29I2NO3." [] synonym: "(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran" RELATED [ChemIDplus:] synonym: "2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone" RELATED [ChemIDplus:] synonym: "2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran" RELATED [ChemIDplus:] synonym: "Amiodarone" EXACT [KEGG COMPOUND:] synonym: "C25H29I2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:1271711 "Beilstein Registry Number" xref: ChemIDplus:1951-25-3 "CAS Registry Number" xref: KEGG COMPOUND:1951-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C06823 "KEGG COMPOUND" is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:26630 name: selenocystathionine is_a: CHEBI:23505 ! cystathionines is_a: CHEBI:26636 ! selenohomocysteine [Term] id: CHEBI:26632 name: selenocysteines is_a: CHEBI:26629 ! selenoamino acid [Term] id: CHEBI:26634 name: selenodiglutathione is_a: CHEBI:26635 ! selenoglutathione [Term] id: CHEBI:26635 name: selenoglutathione is_a: CHEBI:26628 ! selenium molecular entity is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:26636 name: selenohomocysteine is_a: CHEBI:24610 ! homocysteines is_a: CHEBI:26629 ! selenoamino acid [Term] id: CHEBI:26640 name: selenomethionines is_a: CHEBI:25230 ! methionine derivative is_a: CHEBI:26628 ! selenium molecular entity [Term] id: CHEBI:26641 name: selenophosphates is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:26642 name: selenous acid def: "A selenium oxoacid that has formula H2O3Se." [] synonym: "[SeO(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3Se" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCAHWIHFGHIESP-KRMADWITCN" RELATED InChIKey [ChEBI:] synonym: "O[Se](O)=O" RELATED SMILES [ChEBI:] synonym: "selenige Saeure" RELATED [ChEBI:] synonym: "selenious acid" RELATED [ChemIDplus:] synonym: "selenous acid" EXACT [ChEBI:] synonym: "selenous acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-00-8 "CAS Registry Number" xref: Gmelin:25856 "Gmelin Registry Number" is_a: CHEBI:33489 ! selenium oxoacid relationship: is_conjugate_acid_of CHEBI:29924 ! hydrogenselenite [Term] id: CHEBI:26643 name: semialdehyde def: "Class of organic compounds containing one carboxy group and one aldehyde group." [] synonym: "Semialdehyd" RELATED [ChEBI:] synonym: "semialdehyde" EXACT [ChEBI:] synonym: "semialdehydes" RELATED [ChEBI:] is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:26645 name: semiochemical is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:26649 name: serine derivative def: "A modified serine having either D- or L-configuration." [] synonym: "serine derivatives" RELATED [ChEBI:] is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:2665 name: amitraz def: "A formamidine insecticide that has formula C19H23N3." [] synonym: "1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene" RELATED [ChemIDplus:] synonym: "[H]C(=Nc1ccc(C)cc1C)N(C)C([H])=Nc1ccc(C)cc1C" RELATED SMILES [ChEBI:] synonym: "Amitraz" EXACT [KEGG COMPOUND:] synonym: "C19H23N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QXAITBQSYVNQDR-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Mitac" RELATED [KEGG COMPOUND:] synonym: "N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-(methyliminodimethylidyne)bis-2,4-xylidine" RELATED [ChemIDplus:] xref: Beilstein:2946590 "Beilstein Registry Number" xref: ChemIDplus:33089-61-1 "CAS Registry Number" xref: KEGG COMPOUND:33089-61-1 "CAS Registry Number" xref: KEGG COMPOUND:C10995 "KEGG COMPOUND" is_a: CHEBI:38488 ! formamidine insecticide [Term] id: CHEBI:26656 name: sesquineolignane is_a: CHEBI:25496 ! neolignane [Term] id: CHEBI:26657 name: sesquiterpene alkaloid synonym: "sesquiterpene alkaloids" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid is_a: CHEBI:26871 ! terpene alkaloid [Term] id: CHEBI:26658 name: sesquiterpenoid def: "A terpenoid having a C15 skeleton." [] synonym: "sesquiterpenoides" RELATED [ChEBI:] synonym: "sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26659 name: sesterneolignane is_a: CHEBI:25496 ! neolignane [Term] id: CHEBI:2666 name: amitriptyline alt_id: CHEBI:127072 def: "A tricyclic antidepressant that has formula C20H23N." [] synonym: "10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine" RELATED [ChEBI:] synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene" RELATED [NIST Chemistry WebBook:] synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene" RELATED [NIST Chemistry WebBook:] synonym: "Amitriptylin" RELATED [ChemIDplus:] synonym: "Amitriptyline" EXACT [KEGG COMPOUND:] synonym: "C20H23N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCC=C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRMDCWKBEZIMAB-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:2217885 "Beilstein Registry Number" xref: ChemIDplus:50-48-6 "CAS Registry Number" xref: KEGG COMPOUND:50-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C06824 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-48-6 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_parent_hydride CHEBI:35642 ! dibenzo[a,d][7]annulene relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor [Term] id: CHEBI:26660 name: sesterterpenoid def: "A terpenoid having a C25 skeleton. Sometimes sesterterpenoids are erroneously referred to as sesterpenoids." [] synonym: "sesterpenoids" RELATED [ChEBI:] synonym: "sesterterpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26661 name: shidasterone def: "A 14alpha-hydroxy steroid that has formula C27H42O6." [] synonym: "22,25-Oxido-5beta-cholest-7-en-6-one-2beta,3beta,14alpha,20-tetrol" RELATED [ChemIDplus:] synonym: "2beta,3beta,14,20-tetrahydroxy-22,25-epoxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)C1CCC(C)(C)O1" RELATED SMILES [ChEBI:] synonym: "C27H42O6" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWXMXJQGIRXWDG-SASGHFKCBF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26361-67-1 "CAS Registry Number" is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid [Term] id: CHEBI:26666 name: short-chain fatty acid def: "An aliphatic monocarboxylic acid with a chain length of less than C6." [] synonym: "SCFA" RELATED [ChEBI:] synonym: "SCFAs" RELATED [ChEBI:] synonym: "short-chain fatty acids" RELATED [ChEBI:] xref: CiteXplore:16633129 "PubMed citation" xref: CiteXplore:16870803 "PubMed citation" xref: CiteXplore:18203540 "PubMed citation" xref: CiteXplore:20148677 "PubMed citation" is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:26667 name: sialic acid def: "Any of the N-acylneuraminic acids and their esters and other derivatives of the alcoholic hydroxy groups." [] synonym: "sialic acids" RELATED [ChEBI:] is_a: CHEBI:25508 ! neuraminic acids [Term] id: CHEBI:26668 name: sialosyl group def: "A glycosyl group derived by removal of the exomeric hydroxy group from any of the sialic acids." [] is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:26670 name: sialoyl group def: "The acyl group derived from any of the sialic acids by removal of the hydroxy group from its carboxy group." [] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:26671 name: sideramine is_a: CHEBI:26672 ! siderophore [Term] id: CHEBI:26672 name: siderophore def: "Any of low-molecular-mass iron(III)-chelating compounds produced by microorganisms for the purpose of the transport and sequestration of iron." [] synonym: "ironophore" RELATED [ChEBI:] synonym: "siderochrome" RELATED [ChEBI:] synonym: "siderochromes" RELATED [ChEBI:] synonym: "siderophore" EXACT IUPAC_NAME [IUPAC:] synonym: "siderophores" RELATED [ChEBI:] is_a: CHEBI:24028 ! iron(3+) chelator is_a: CHEBI:24874 ! iron ionophore [Term] id: CHEBI:26673 name: organosilanediol is_a: CHEBI:25713 ! organosilicon compound is_a: CHEBI:46890 ! silicon hydroxide [Term] id: CHEBI:26674 name: organosilanetriol is_a: CHEBI:25713 ! organosilicon compound is_a: CHEBI:46890 ! silicon hydroxide [Term] id: CHEBI:26675 name: silicic acid def: "A silicon oxoacid that has formula H4O4Si." [] synonym: "[Si(OH)4]" RELATED [IUPAC:] synonym: "H4O4Si" RELATED FORMULA [ChEBI:] synonym: "H4SiO4" RELATED [IUPAC:] synonym: "InChI=1/H4O4Si/c1-5(2,3)4/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMAQACBXLXPBSY-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Kieselsaeure" RELATED [ChEBI:] synonym: "monosilicic acid" RELATED [ChemIDplus:] synonym: "O[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "Orthokieselsaeure" RELATED [ChEBI:] synonym: "orthosilicic acid" RELATED [ChemIDplus:] synonym: "silanetetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "silicic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon tetrahydroxide" RELATED [ChemIDplus:] synonym: "tetrahydroxidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxysilane" RELATED [ChemIDplus:] xref: ChemIDplus:10193-36-9 "CAS Registry Number" xref: Gmelin:2009 "Gmelin Registry Number" xref: UM-BBD:c0577 "UM-BBD compID" is_a: CHEBI:33328 ! silicon oxoacid relationship: is_conjugate_acid_of CHEBI:48125 ! trihydrogensilicate(1-) [Term] id: CHEBI:26677 name: silicon molecular entity synonym: "silicon compounds" RELATED [ChEBI:] synonym: "silicon molecular entities" RELATED [ChEBI:] synonym: "silicon molecular entity" EXACT [ChEBI:] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:27573 ! silicon atom [Term] id: CHEBI:2668 name: amlodipine alt_id: CHEBI:135414 alt_id: CHEBI:411927 alt_id: CHEBI:518414 def: "A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina." [] synonym: "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:] synonym: "amlodipine" RELATED INN [KEGG DRUG:] synonym: "Amlodipine Free Base" RELATED [DrugBank:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HTIQEAQVCYTUBX-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:3570229 "Beilstein Registry Number" xref: ChemIDplus:88150-42-9 "CAS Registry Number" xref: DrugBank:88150-42-9 "CAS Registry Number" xref: DrugBank:DB00381 "DrugBank" xref: KEGG COMPOUND:88150-42-9 "CAS Registry Number" xref: KEGG COMPOUND:C06825 "KEGG COMPOUND" xref: KEGG DRUG:88150-42-9 "CAS Registry Number" xref: KEGG DRUG:D07450 "KEGG DRUG" xref: Patent:EP89167 "Patent" xref: Patent:US4572909 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:50075 ! dihydropyridine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:26689 name: singlet dioxygen def: "A dioxygen that has formula O2." [] synonym: "(1)O2" RELATED [ChEBI:] synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O=O" RELATED SMILES [ChEBI:] synonym: "singlet molecular oxygen" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:491 "Gmelin Registry Number" is_a: CHEBI:15379 ! dioxygen is_a: CHEBI:26523 ! reactive oxygen species [Term] id: CHEBI:2669 name: amlodipine benzenesulfonate def: "The benzenesulfonate salt of amlodipine." [] synonym: "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "amlodipine" RELATED INN [ChEBI:] synonym: "Amlodipine besilate" RELATED [KEGG DRUG:] synonym: "Amlodipine besylate" RELATED [KEGG DRUG:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "C20H25ClN2O5.C6H6O3S" RELATED FORMULA [KEGG DRUG:] synonym: "C26H31ClN2O8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)/f/h;7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPBWCRDSRKPIDG-AERNHHNLCF" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] xref: Beilstein:8378713 "Beilstein Registry Number" xref: ChemIDplus:111470-99-6 "CAS Registry Number" xref: DrugBank:DB00381 "DrugBank" xref: KEGG DRUG:111470-99-6 "CAS Registry Number" xref: KEGG DRUG:D00615 "KEGG DRUG" is_a: CHEBI:53348 ! benzenesulfonate relationship: has_part CHEBI:2668 ! amlodipine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:2670 name: ammodendrine alt_id: CHEBI:603204 def: "A monocarboxylic hidden amide that has formula C12H20N2O." [] synonym: "1-acetyl-5-[(2R)-piperidin-2-yl]-1,2,3,4-tetrahydropyridine" RELATED [IUPAC:] synonym: "1-{1,2,3,4-tetrahydro-5-[(2R)-piperidin-2-yl]pyridin-1-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "Ammodendrine" EXACT [KEGG COMPOUND:] synonym: "C12H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APKLQIQRPUDADG-GFCCVEGCBQ" RELATED InChIKey [ChEBI:] synonym: "Spherocarpine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:27542-15-0 "CAS Registry Number" xref: KEGG COMPOUND:494-15-5 "CAS Registry Number" xref: KEGG COMPOUND:C10125 "KEGG COMPOUND" is_a: CHEBI:26147 ! piperidine alkaloid is_a: CHEBI:36590 ! monocarboxylic hidden amide [Term] id: CHEBI:267045 name: beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide alt_id: CHEBI:47058 is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:26706 name: sn-glycerol 3-phosphates is_a: CHEBI:26707 ! glycerol phosphate [Term] id: CHEBI:26707 name: glycerol phosphate is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:26708 name: sodium atom def: "An alkali metal atom that has formula Na." [] synonym: "11Na" RELATED [IUPAC:] synonym: "[NaH]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na.H" RELATED InChI [ChEBI:] synonym: "InChIKey=MPMYQQHEHYDOCL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Na" RELATED [IUPAC:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "Natrium" RELATED [ChemIDplus:] synonym: "natrium" RELATED [IUPAC:] synonym: "potassium" RELATED [ChEBI:] synonym: "sodio" RELATED [ChemIDplus:] synonym: "sodium" RELATED [ChEBI:] synonym: "sodium" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:C01330 "KEGG COMPOUND" xref: ChemIDplus:7440-23-5 "CAS Registry Number" xref: Gmelin:16221 "Gmelin Registry Number" xref: WebElements:Na "WebElements" is_a: CHEBI:22314 ! alkali metal atom [Term] id: CHEBI:26709 name: sodium hydrogensulfite def: "A sulfite salt that has formula HNaO3S." [] synonym: "[Na+].OS([O-])=O" RELATED SMILES [ChEBI:] synonym: "HNaO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1/fNa.HO3S/h;1H/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAQJAXMDSEUJJ-SILMDUCGCZ" RELATED InChIKey [ChEBI:] synonym: "NaHSO3" RELATED [IUPAC:] synonym: "Natriumbisulfit" RELATED [ChEBI:] synonym: "Natriumhydrogensulfit" RELATED [ChEBI:] synonym: "primaeres Natriumsulfit" RELATED [ChEBI:] synonym: "saures Natriumsulfit" RELATED [ChEBI:] synonym: "sodium bisulfite" RELATED [ChemIDplus:] synonym: "sodium bisulphite" RELATED [ChemIDplus:] synonym: "sodium hydrogen sulfite" RELATED [ChemIDplus:] synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7631-90-5 "CAS Registry Number" xref: Gmelin:22395 "Gmelin Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt is_a: CHEBI:48857 ! sulfite salt relationship: has_part CHEBI:17137 ! hydrogensulfite relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:26710 name: sodium chloride def: "A metal chloride salt with a Na(+) counterion." [] synonym: "[Na+].[Cl-]" RELATED SMILES [ChEBI:] synonym: "chlorure de sodium" RELATED [ChEBI:] synonym: "ClNa" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "cloruro sodico" RELATED [ChEBI:] synonym: "common salt" RELATED [ChemIDplus:] synonym: "halite" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/ClH.Na/h1H;/q;+1/p-1/fCl.Na/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FAPWRFPIFSIZLT-ZKGBBZBBCO" RELATED InChIKey [ChEBI:] synonym: "Kochsalz" RELATED [ChEBI:] synonym: "NaCl" RELATED [IUPAC:] synonym: "natrii chloridum" RELATED [ChEBI:] synonym: "Natriumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "rock salt" RELATED [ChemIDplus:] synonym: "salt" RELATED [ChemIDplus:] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium chloride" EXACT [ChEBI:] synonym: "table salt" RELATED [ChemIDplus:] xref: Beilstein:3534976 "Beilstein Registry Number" xref: ChemIDplus:7647-14-5 "CAS Registry Number" xref: Gmelin:13673 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7647-14-5 "CAS Registry Number" is_a: CHEBI:36093 ! inorganic chloride salt is_a: CHEBI:38702 ! inorganic sodium salt [Term] id: CHEBI:26711 name: sodium cholate def: "A cholate salt that has formula C24H39NaO5." [] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C24H39NaO5" RELATED FORMULA [ChEBI:] synonym: "cholic acid, monosodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1/fC24H39O5.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NRHMKIHPTBHXPF-SCUBABJUDU" RELATED InChIKey [ChEBI:] synonym: "sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium cholate" EXACT [ChemIDplus:] xref: Beilstein:4289807 "Beilstein Registry Number" xref: ChemIDplus:361-09-1 "CAS Registry Number" is_a: CHEBI:23169 ! cholate salt is_a: CHEBI:36277 ! bile acid salt is_a: CHEBI:38700 ! organic sodium salt [Term] id: CHEBI:26712 name: sodium molecular entity synonym: "sodium compounds" RELATED [ChEBI:] synonym: "sodium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26708 ! sodium atom [Term] id: CHEBI:26714 name: sodium salt synonym: "Natriumsalz" RELATED [ChEBI:] synonym: "Natriumsalze" RELATED [ChEBI:] synonym: "sodium salts" RELATED [ChEBI:] is_a: CHEBI:26712 ! sodium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29101 ! sodium(1+) [Term] id: CHEBI:26718 name: solanesol is_a: CHEBI:25582 ! nonaprenol [Term] id: CHEBI:26723 name: 13-sophorosyloxydocosanoic acid def: "A sophorolipid that has formula C34H64O13." [] synonym: "13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H64O13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1/f/h37H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKLJPBSRRDONB-FNFODACXDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:51075 ! sophorolipid [Term] id: CHEBI:26725 name: glucitol phosphate synonym: "glucitol phosphates" RELATED [ChEBI:] synonym: "sorbitol phosphate" RELATED [ChEBI:] is_a: CHEBI:24582 ! hexitol phosphate [Term] id: CHEBI:2673 name: amobarbital alt_id: CHEBI:102366 def: "A barbiturate that has formula C11H18N2O3." [] synonym: "5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(3-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-ethyl-5-isoamylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-isopentylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Amobarbital" EXACT [KEGG COMPOUND:] synonym: "amylobarbitone" RELATED [ChemIDplus:] synonym: "amytal" RELATED [ChemIDplus:] synonym: "barbamil" RELATED [ChemIDplus:] synonym: "barbamyl" RELATED [NIST Chemistry WebBook:] synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(CCC(C)C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIROVYVQCGLCII-BAINRFMOCW" RELATED InChIKey [ChEBI:] xref: Beilstein:211172 "Beilstein Registry Number" xref: ChemIDplus:57-43-2 "CAS Registry Number" xref: Gmelin:281708 "Gmelin Registry Number" xref: KEGG COMPOUND:57-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C07536 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-43-2 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:26735 name: substituted spermine is_a: CHEBI:51349 ! polyamine relationship: has_functional_parent CHEBI:15746 ! spermine [Term] id: CHEBI:267371 name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide alt_id: CHEBI:47057 is_a: CHEBI:35689 ! tetrazoles is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38189 ! pyridine N-oxides is_a: CHEBI:38314 ! pyrazines relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:26738 name: sphingenine synonym: "(2S,3R)-2-aminooctadecene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "sphingenines" RELATED [ChEBI:] is_a: CHEBI:46963 ! 2-aminooctadecene-1,3-diol [Term] id: CHEBI:26739 name: sphingolipid synonym: "sphingolipids" RELATED [ChEBI:] is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:2674 name: amodiaquine alt_id: CHEBI:129097 def: "A quinoline that has formula C20H22ClN3O." [] synonym: "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "amodiaquina" RELATED INN [ChemIDplus:] synonym: "amodiaquine" RELATED INN [ChEBI:] synonym: "Amodiaquine" EXACT [KEGG COMPOUND:] synonym: "amodiaquinum" RELATED INN [ChemIDplus:] synonym: "C20H22ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVCDSSHSILBFBN-MPIMZMORCM" RELATED InChIKey [ChEBI:] xref: Beilstein:300962 "Beilstein Registry Number" xref: ChemIDplus:86-42-0 "CAS Registry Number" xref: DrugBank:DB00613 "DrugBank" xref: KEGG COMPOUND:C07626 "KEGG COMPOUND" xref: KEGG DRUG:D02922 "KEGG DRUG" xref: Patent:US2474821 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:267413 name: balsalazide def: "5-Aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It is a prodrug, releasing the anti-inflammatory mesalazine in the large intestine. Generally administered as its disodium salt, it is used in the treatment of ulcerative colitis." [] synonym: "(E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid" RELATED [ChEBI:] synonym: "3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid" RELATED [IUPAC:] synonym: "5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid" RELATED [ChEBI:] synonym: "balsalazida" RELATED INN [ChemIDplus:] synonym: "balsalazide" RELATED INN [ChemIDplus:] synonym: "balsalazido" RELATED [ChemIDplus:] synonym: "balsalazidum" RELATED INN [ChemIDplus:] synonym: "C17H15N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+/f/h18,22,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=IPOKCKJONYRRHP-RIXHJZRRDE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCNC(=O)c1ccc(cc1)\\N=N\\c1ccc(O)c(c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8081576 "Beilstein Registry Number" xref: ChemIDplus:80573-04-2 "CAS Registry Number" xref: DrugBank:DB01014 "DrugBank" xref: KEGG DRUG:D07488 "KEGG DRUG" xref: Patent:GB2080796 "Patent" xref: Patent:US4412992 "Patent" is_a: CHEBI:50778 ! hydroxybenzoic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:55324 ! gastrointestinal drug relationship: is_conjugate_acid_of CHEBI:59165 ! balsalazide(2-) [Term] id: CHEBI:26743 name: sphing-4-enine def: "A sphingenine that has formula C18H37NO2." [] synonym: "(2S,3R)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-ZWKOTPCHBO" RELATED InChIKey [ChEBI:] synonym: "sphing-4-enine" EXACT [IUPAC:] xref: Beilstein:7794904 "Beilstein Registry Number" is_a: CHEBI:26738 ! sphingenine is_a: CHEBI:46964 ! 2-aminooctadec-4-ene-1,3-diol relationship: is_enantiomer_of CHEBI:46965 ! (2R,3S)-2-aminooctadec-4-ene-1,3-diol [Term] id: CHEBI:26745 name: spirostan def: "A steroid fundamental parent that has formula C27H44O2." [] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CCC(C)CO1)O2" RELATED SMILES [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-LHVCHFHMBL" RELATED InChIKey [ChEBI:] synonym: "spirostan" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:26747 name: squalene triterpenoid synonym: "squalene triterpenoids" RELATED [ChEBI:] is_a: CHEBI:36615 ! triterpenoid [Term] id: CHEBI:2675 name: amoxapine alt_id: CHEBI:255045 alt_id: CHEBI:275989 def: "A dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position." [] synonym: "2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "amoxapina" RELATED INN [ChemIDplus:] synonym: "amoxapine" RELATED INN [KEGG DRUG:] synonym: "amoxapinum" RELATED INN [ChemIDplus:] synonym: "C17H16ClN3O" RELATED FORMULA [KEGG DRUG:] synonym: "Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1" RELATED SMILES [ChEBI:] synonym: "Desmethylloxapin" RELATED [ChemIDplus:] synonym: "InChI=1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWGDMFLQWFTERH-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:832057 "Beilstein Registry Number" xref: ChemIDplus:14028-44-5 "CAS Registry Number" xref: DrugBank:14028-44-5 "CAS Registry Number" xref: DrugBank:DB00543 "DrugBank" xref: KEGG DRUG:14028-44-5 "CAS Registry Number" xref: KEGG DRUG:D00228 "KEGG DRUG" xref: NIST Chemistry WebBook:14028-44-5 "CAS Registry Number" xref: Patent:FR1508536 "Patent" xref: Patent:US3663696 "Patent" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:53802 ! dibenzooxazepine relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor [Term] id: CHEBI:26753 name: stearoyl group synonym: "C18H35O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]16-CO-" RELATED [IUPAC:] synonym: "octadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ste" RELATED [CBN:] synonym: "stearoyl" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:26755 name: stearyl group synonym: "C18H37" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]17-" RELATED [IUPAC:] synonym: "octadecan-1-yl" RELATED [ChEBI:] synonym: "octadecyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32926 ! octadecane [Term] id: CHEBI:26756 name: stercobilin def: "A bilene that has formula C33H46N4O6." [] synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,3,17,18-tetrahydro-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "[H]C(=C1N=C(CC2NC(=O)C(CC)C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)C2CC)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C33H46N4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEEUSUJLZQQESV-XUJUVXEQCU" RELATED InChIKey [ChEBI:] synonym: "stercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "stercobilin IXalpha" RELATED [JCBN:] xref: Beilstein:635511 "Beilstein Registry Number" is_a: CHEBI:36736 ! bilenes relationship: has_parent_hydride CHEBI:36732 ! bilene-b [Term] id: CHEBI:26757 name: sterculynic acid def: "A cyclopropenyl fatty acid that has formula C19H30O2." [] synonym: "7-(2-non-8-yn-1-ylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,9-methyleneoctadec-8-en-17-ynoic acid" RELATED [ChEBI:] synonym: "C19H30O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUWBJXSLCSBCIA-UYBDAZJACO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1" RELATED SMILES [ChEBI:] xref: Beilstein:5338945 "Beilstein Registry Number" is_a: CHEBI:23501 ! cyclopropenyl fatty acid [Term] id: CHEBI:26759 name: sterigmatocystins is_a: CHEBI:47790 ! furofuran relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:2676 name: amoxicillin alt_id: CHEBI:133770 alt_id: CHEBI:243284 alt_id: CHEBI:473935 def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "alpha-amino-p-hydroxybenzylpenicillin" RELATED [ChemIDplus:] synonym: "Amolin" RELATED BRAND_NAME [DrugBank:] synonym: "Amopenixin" RELATED BRAND_NAME [DrugBank:] synonym: "amoxicilina" RELATED INN [ChemIDplus:] synonym: "amoxicillin" RELATED INN [KEGG DRUG:] synonym: "Amoxicillin" EXACT [KEGG COMPOUND:] synonym: "Amoxicillin anhydrous" RELATED [KEGG COMPOUND:] synonym: "amoxicilline" RELATED INN [ChemIDplus:] synonym: "amoxicillinum" RELATED INN [ChemIDplus:] synonym: "amoxycillin" RELATED [ChemIDplus:] synonym: "AMPC" RELATED BRAND_NAME [DrugBank:] synonym: "AX" RELATED [ChEBI:] synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI:] synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1/f/h18,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=LSQZJLSUYDQPKJ-VLWBPTPADT" RELATED InChIKey [ChEBI:] synonym: "Moxal" RELATED BRAND_NAME [DrugBank:] synonym: "p-hydroxyampicillin" RELATED [ChemIDplus:] xref: Beilstein:4274654 "Beilstein Registry Number" xref: ChemIDplus:26787-78-0 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:11906332 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:12850488 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: DrugBank:DB01060 "DrugBank" xref: KEGG COMPOUND:26787-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C06827 "KEGG COMPOUND" xref: KEGG DRUG:D07452 "KEGG DRUG" xref: Patent:DE1942693 "Patent" xref: Patent:GB1241844 "Patent" xref: Patent:GB978178 "Patent" xref: Patent:US3192198 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51256 ! amoxicillin(1-) [Term] id: CHEBI:26761 name: steroid antibiotic is_a: CHEBI:35341 ! steroid is_a: CHEBI:49319 ! carbocyclic antibiotic [Term] id: CHEBI:26763 name: steroid glucosiduronic acid synonym: "steroid glucosiduronic acid" EXACT [ChEBI:] synonym: "steroid glucosiduronic acids" RELATED [ChEBI:] is_a: CHEBI:24302 ! glucosiduronic acid [Term] id: CHEBI:26764 name: steroid hormone def: "Any steroid that act as hormone." [] synonym: "hormona esteroide" RELATED [ChEBI:] synonym: "hormonas esteroideas" RELATED [ChEBI:] synonym: "hormone steroide" RELATED [ChEBI:] synonym: "hormones steroides" RELATED [ChEBI:] synonym: "steroid hormones" RELATED [ChEBI:] synonym: "Steroidhormon" RELATED [ChEBI:] synonym: "Steroidhormone" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:26766 name: steroid lactone synonym: "steroid lactones" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:26767 name: steroid alkaloid synonym: "steroidal alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:26773 name: stigmastane def: "A steroid fundamental parent that has formula C29H52." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKBHKNPLNHLYHT-LWQAOISPBG" RELATED InChIKey [ChEBI:] synonym: "stigmastane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8170826 "Beilstein Registry Number" xref: LIPID MAPS:LMST01040000 "LIPID MAPS instance" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:26775 name: stilbene def: "A stilbenoid that has formula C14H12." [] synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus:] synonym: "1,1'-(1,2-ethenediyl)dibenzene" RELATED [ChemIDplus:] synonym: "1,1'-(ethene-1,2-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-ethene-1,2-diyldibenzene" RELATED [ChEBI:] synonym: "1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(=C([H])c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "alpha,beta-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJANXHGTPQOBST-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "stilbene" EXACT [ChemIDplus:] xref: ChemIDplus:1904445 "Beilstein Registry Number" xref: ChemIDplus:588-59-0 "CAS Registry Number" xref: Gmelin:67845 "Gmelin Registry Number" xref: NIST Chemistry WebBook:588-59-0 "CAS Registry Number" is_a: CHEBI:26776 ! stilbenoid [Term] id: CHEBI:26776 name: stilbenoid synonym: "stilbenoids" RELATED [ChEBI:] is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:26787 name: streptomycin phosphate synonym: "streptomycin phosphate" EXACT [ChEBI:] synonym: "streptomycin phosphates" RELATED [ChEBI:] is_a: CHEBI:26788 ! streptomycins is_a: CHEBI:36974 ! aminoglycoside phosphate [Term] id: CHEBI:26788 name: streptomycins is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:26789 name: streptothricin is_a: CHEBI:21731 ! N-glycosyl compound relationship: has_role CHEBI:21730 ! N-glycosyl antibiotic [Term] id: CHEBI:2679 name: amphetamine alt_id: CHEBI:100543 def: "A member of the amphetamines that has formula C9H13N." [] synonym: "1-phenyl-2-aminopropane" RELATED [NIST Chemistry WebBook:] synonym: "1-Phenylpropan-2-amin" RELATED [ChEBI:] synonym: "1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-methylbenzeneethaneamine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylphenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "Amfetamine" RELATED [ChemIDplus:] synonym: "amfetaminum" RELATED [ChemIDplus:] synonym: "Amphetamin" RELATED [ChEBI:] synonym: "Amphetamine" EXACT [KEGG COMPOUND:] synonym: "amphetamine" EXACT [ChEBI:] synonym: "beta-aminopropylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "beta-aminopropylbenzene" RELATED [ChemIDplus:] synonym: "beta-Phenylisopropylamin" RELATED [ChemIDplus:] synonym: "beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:] synonym: "C9H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "desoxynorephedrine" RELATED [ChemIDplus:] synonym: "InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWTSXDURSIMDCE-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:507867 "Beilstein Registry Number" xref: ChemIDplus:300-62-9 "CAS Registry Number" xref: DrugBank:DB00182 "DrugBank" xref: Gmelin:406210 "Gmelin Registry Number" xref: KEGG COMPOUND:300-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C07514 "KEGG COMPOUND" xref: KEGG DRUG:D07445 "KEGG DRUG" xref: NIST Chemistry WebBook:300-62-9 "CAS Registry Number" xref: NIST Chemistry WebBook:60-15-1 "CAS Registry Number" is_a: CHEBI:35338 ! amphetamines [Term] id: CHEBI:26790 name: streptovaricin is_a: CHEBI:22565 ! ansamycin [Term] id: CHEBI:26797 name: (1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A cis-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." [] synonym: "(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-SFYZADRCBG" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C(C=C)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "styrene cis-glycol" RELATED [UM-BBD:] xref: UM-BBD:c0224 "UM-BBD compID" is_a: CHEBI:28980 ! cis-3-ethenylcyclohexa-3,5-diene-1,2-diol relationship: is_enantiomer_of CHEBI:51008 ! (1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:26799 name: styrenes is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:267995 name: 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea alt_id: CHEBI:40953 is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:26800 name: styrylquinoline is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:26801 name: styrylpyrone is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:26805 name: succinate semialdehyde is_a: CHEBI:26643 ! semialdehyde [Term] id: CHEBI:26810 name: 3-carboxypropanoyl group synonym: "3-carboxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxypropionyl group" RELATED [ChEBI:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "succinyl" RELATED [ChEBI:] synonym: "succinyl group" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:15741 ! succinic acid [Term] id: CHEBI:26815 name: sugar antibiotic is_a: CHEBI:23007 ! carbohydrate-containing antibiotic [Term] id: CHEBI:26816 name: carbohydrate phosphate synonym: "carbohydrate phosphates" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:26819 name: sulfuric ester is_a: CHEBI:35701 ! ester is_a: CHEBI:37826 ! sulfuric acid derivative [Term] id: CHEBI:2682 name: amphotericin B alt_id: CHEBI:106303 alt_id: CHEBI:108873 alt_id: CHEBI:135127 alt_id: CHEBI:394331 alt_id: CHEBI:416276 alt_id: CHEBI:419069 alt_id: CHEBI:433163 alt_id: CHEBI:440781 alt_id: CHEBI:452318 alt_id: CHEBI:468173 alt_id: CHEBI:469651 alt_id: CHEBI:471569 alt_id: CHEBI:472346 alt_id: CHEBI:478830 alt_id: CHEBI:506160 alt_id: CHEBI:524997 alt_id: CHEBI:528829 alt_id: CHEBI:566395 def: "A macrolide antibiotic used to treat potentially life-threatening fungal infections." [] synonym: "(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "amfotericina B" RELATED INN [ChemIDplus:] synonym: "AMPH-B" RELATED [DrugBank:] synonym: "amphotericin B" RELATED INN [KEGG DRUG:] synonym: "amphotericine B" RELATED INN [ChemIDplus:] synonym: "Amphotericine B" RELATED [DrugBank:] synonym: "amphotericinum B" RELATED INN [ChemIDplus:] synonym: "InChI=1/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1/f/h59H" RELATED InChI [ChEBI:] synonym: "InChIKey=APKFDSVGJQXUKY-YQFBPWLTDP" RELATED InChIKey [ChEBI:] synonym: "Liposomal Amphotericin B" RELATED [DrugBank:] xref: Beilstein:4645978 "Beilstein Registry Number" xref: ChEBI:LMPK06000002 "LIPID MAPS instance" xref: ChEMBL:1732516 "PubMed citation" xref: ChEMBL:17507115 "PubMed citation" xref: ChemIDplus:1397-89-3 "CAS Registry Number" xref: DrugBank:1397-89-3 "CAS Registry Number" xref: DrugBank:DB00681 "DrugBank" xref: KEGG COMPOUND:1397-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C06573 "KEGG COMPOUND" xref: KEGG DRUG:1397-89-3 "CAS Registry Number" xref: KEGG DRUG:D00203 "KEGG DRUG" xref: Patent:US2908611 "Patent" is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:26820 name: sulfates def: "Salts and esters of sulfuric acid" [] synonym: "sulfates" EXACT [ChEBI:] synonym: "sulfuric acid derivative" RELATED [ChEBI:] synonym: "sulphates" RELATED [ChEBI:] is_a: CHEBI:37826 ! sulfuric acid derivative [Term] id: CHEBI:26822 name: sulfide is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26823 name: sulfites is_a: CHEBI:48854 ! sulfurous acid [Term] id: CHEBI:26825 name: sulfobenzoic acid synonym: "sulfobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:26826 name: dihydroxybenzenesulfonic acid is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:26828 name: sulfolipid I is_a: CHEBI:26829 ! sulfoglycolipid [Term] id: CHEBI:26829 name: sulfoglycolipid def: "A sulfate ester of a glycolipid." [] synonym: "sulfoglycolipids" RELATED [ChEBI:] synonym: "sulfolipid" RELATED [ChEBI:] synonym: "sulfolipids" RELATED [ChEBI:] is_a: CHEBI:33563 ! glycolipid is_a: CHEBI:35724 ! carbohydrate sulfate [Term] id: CHEBI:26830 name: sulfonium compound is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26831 name: N,N''-sulfonyldiurea def: "A sulfuric amide that has formula C2H6N4O4S." [] synonym: "C2H6N4O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)/f/h5-6H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NRCPVGIMMWPWGT-AZLRSVLECY" RELATED InChIKey [ChEBI:] synonym: "N,N''-Sulfonylbisurea" RELATED [ChemIDplus:] synonym: "N,N''-sulfonyldiurea" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)NS(=O)(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "sulfonylurea" RELATED [ChEBI:] synonym: "Sulfonylurea" RELATED [ChemIDplus:] xref: ChemIDplus:35507-37-0 "CAS Registry Number" is_a: CHEBI:38038 ! sulfuric amide is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:22180 ! acetohydroxyacid synthase inhibitor [Term] id: CHEBI:26833 name: sulfur atom def: "A chalcogen that has formula S." [] synonym: "16S" RELATED [IUPAC:] synonym: "[S]" RELATED SMILES [ChEBI:] synonym: "azufre" RELATED [ChEBI:] synonym: "InChI=1/S" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "S" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "Schwefel" RELATED [ChEBI:] synonym: "soufre" RELATED [ChEBI:] synonym: "sulfur" RELATED [ChEBI:] synonym: "sulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur" RELATED [ChEBI:] synonym: "theion" RELATED [IUPAC:] xref: ChEBI:C00087 "KEGG COMPOUND" xref: ChemIDplus:7704-34-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7704-34-9 "CAS Registry Number" xref: WebElements:S "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:26834 name: sulfur-containing amino acid synonym: "sulfur-containing amino acids" RELATED [ChEBI:] is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:26835 name: sulfur molecular entity synonym: "sulfur molecular entities" RELATED [ChEBI:] synonym: "sulfur molecular entity" EXACT [ChEBI:] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:26833 ! sulfur atom [Term] id: CHEBI:26836 name: sulfuric acid def: "A sulfur oxoacid that has formula H2O4S." [] synonym: "[H]OS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[S(OH)2O2]" RELATED [MolBase:] synonym: "[SO2(OH)2]" RELATED [IUPAC:] synonym: "dihydrogen tetraoxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4S" RELATED FORMULA [ChEBI:] synonym: "H2SO4" RELATED [IUPAC:] synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOWNCQODCNURD-KRMADWITCT" RELATED InChIKey [ChEBI:] synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuric acid" EXACT [ChEBI:] synonym: "sulphuric acid" RELATED [MolBase:] synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2122 "Gmelin Registry Number" xref: MolBase:4 "MolBase" xref: NIST Chemistry WebBook:7664-93-9 "CAS Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:45696 ! hydrogensulfate [Term] id: CHEBI:26841 name: synthetic auxin is_a: CHEBI:22676 ! auxin is_a: CHEBI:35703 ! xenobiotic [Term] id: CHEBI:26842 name: systemic acquired resistance inducing compounds is_a: CHEBI:35703 ! xenobiotic [Term] id: CHEBI:26845 name: tagaturonic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33899 ! tagaturonic acids [Term] id: CHEBI:26847 name: altraric acid synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "talaric acid" RELATED [ChEBI:] is_a: CHEBI:33875 ! altraric acids relationship: is_conjugate_acid_of CHEBI:35389 ! altrarate(1-) [Term] id: CHEBI:268471 name: N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide alt_id: CHEBI:43192 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:46908 ! imidazopyridine is_a: CHEBI:48536 ! amidopyrimidine [Term] id: CHEBI:26848 name: tannin def: "Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol." [] is_a: CHEBI:26195 ! polyphenol [Term] id: CHEBI:26849 name: tartaric acid synonym: "(2R,3R)-rel-2,3-dihydroxybutanedioic acid," RELATED [ChemIDplus:] synonym: "(2RS,3RS)-tartaric acid" RELATED [ChemIDplus:] synonym: "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(R*,R*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "acide tartrique" RELATED [ChEBI:] synonym: "acido tartarico" RELATED [ChEBI:] synonym: "C4H6O6" RELATED FORMULA [ChEBI:] synonym: "DL-tartaric acid" RELATED [ChemIDplus:] synonym: "dl-tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "para-Weinsaeure" RELATED [ChEBI:] synonym: "paratartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "racemic acid" RELATED [ChemIDplus:] synonym: "racemic tartaric acid" RELATED [ChemIDplus:] synonym: "racemische Weinsaeure" RELATED [ChEBI:] synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "resolvable tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "Traubensaeure" RELATED [ChemIDplus:] synonym: "uvic acid" RELATED [ChemIDplus:] synonym: "Vogesensaeure" RELATED [ChEBI:] xref: Beilstein:1725148 "Beilstein Registry Number" xref: Beilstein:6270431 "Beilstein Registry Number" xref: ChemIDplus:133-37-9 "CAS Registry Number" xref: Gmelin:82691 "Gmelin Registry Number" xref: NIST Chemistry WebBook:133-37-9 "CAS Registry Number" is_a: CHEBI:15674 ! 2,3-dihydroxybutanedioic acid is_a: CHEBI:26933 ! tetraric acid relationship: is_conjugate_acid_of CHEBI:35397 ! tartrate(1-) [Term] id: CHEBI:26861 name: tauryl group synonym: "(2-aminoethyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO2S" RELATED FORMULA [ChEBI:] synonym: "tauryl" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15891 ! taurine [Term] id: CHEBI:26863 name: teasterone def: "A phytosteroid that has formula C28H50O4." [] synonym: "(22R,23R)-3beta,22,23-trihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R,23R,24S)-3beta,22,23-trihydroxy-5alpha-ergostan-6-one" RELATED [IUPAC:] synonym: "6-oxo-campestan-3beta,22R,23R-triol" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBSXXCCMIWEPEE-GZKYLSGOBE" RELATED InChIKey [ChEBI:] xref: Beilstein:5305497 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030121 "LIPID MAPS instance" is_a: CHEBI:26124 ! phytosteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36866 ! 23-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid [Term] id: CHEBI:26864 name: technetium dioxide def: "A technetium molecular entity that has formula O2Tc." [] synonym: "InChI=1/2O.Tc" RELATED InChI [ChEBI:] synonym: "InChIKey=CVKJXWOUXWRRJT-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O2Tc" RELATED FORMULA [ChEBI:] synonym: "O=[Tc]=O" RELATED SMILES [ChEBI:] synonym: "TcO2" RELATED [ChEBI:] synonym: "technetium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "technetium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0787 "UM-BBD compID" xref: Gmelin:873611 "Gmelin Registry Number" xref: UM-BBD:12036-16-7 "CAS Registry Number" is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:26865 ! technetium molecular entity [Term] id: CHEBI:26865 name: technetium molecular entity synonym: "technetium compounds" RELATED [ChEBI:] synonym: "technetium molecular entities" RELATED [ChEBI:] synonym: "technetium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33743 ! manganese group molecular entity relationship: has_part CHEBI:33353 ! technetium atom [Term] id: CHEBI:2687 name: amsacrine alt_id: CHEBI:102580 def: "An acridine that has formula C21H19N3O3S." [] synonym: "4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide" RELATED [KEGG COMPOUND:] synonym: "4'-(9-Acridinylamino)methanesulfon-m-anisidide" RELATED [ChemIDplus:] synonym: "4'-(9-Acridinylamino)methanesulfon-meta-anisidide" RELATED [ChemIDplus:] synonym: "4'-(9-Acridinylamino)methanesulphon-m-anisidide" RELATED [ChemIDplus:] synonym: "Amsacrine" EXACT [KEGG COMPOUND:] synonym: "C21H19N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=XCPGHVQEEXUHNC-MPIMZMORCD" RELATED InChIKey [ChEBI:] synonym: "mAMSA" RELATED [KEGG COMPOUND:] synonym: "N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:500176 "Beilstein Registry Number" xref: ChemIDplus:51264-14-3 "CAS Registry Number" xref: KEGG COMPOUND:51264-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C01553 "KEGG COMPOUND" is_a: CHEBI:22213 ! acridines is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:26871 name: terpene alkaloid synonym: "terpene alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26872 name: terpene ketone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:26873 name: terpenoid def: "Any natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the same manner as are terpenes. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." [] synonym: "Terpenoid" EXACT [ChEBI:] synonym: "terpenoide" RELATED [IUPAC:] synonym: "terpenoides" RELATED [IUPAC:] synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24913 ! isoprenoid relationship: has_parent_hydride CHEBI:35186 ! terpene [Term] id: CHEBI:26874 name: terpenol is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:26875 name: terpenyl phosphate synonym: "terpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26873 ! terpenoid is_a: CHEBI:37841 ! isoprenoid phosphate [Term] id: CHEBI:26876 name: terpineol is_a: CHEBI:25411 ! monoterpenols [Term] id: CHEBI:26878 name: tertiary alcohol def: "A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it." [] synonym: "OC(C[*])(C[*])C[*]" RELATED SMILES [ChEBI:] synonym: "tertiary alcohol" EXACT [ChEBI:] synonym: "tertiary alcohols" RELATED [ChEBI:] is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:26887 name: tetrachloro-cis,cis-muconic acid def: "A tetrachloromuconic acid that has formula C6H2Cl4O4." [] synonym: "(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-ANENZKJTDT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1713760 "Beilstein Registry Number" is_a: CHEBI:38437 ! tetrachloromuconic acid relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid relationship: is_conjugate_acid_of CHEBI:38441 ! tetrachloro-cis,cis-muconate(2-) [Term] id: CHEBI:26888 name: tetrachlorobenzene synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Tetrachlorbenzol" RELATED [ChEBI:] synonym: "tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:12408-10-5 "CAS Registry Number" is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:26889 name: tetrachlorocatechol def: "A chlorocatechol that has formula C6H2Cl4O2." [] synonym: "3,4,5,6-tetrachlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5,6-tetrachlorocatechol" RELATED [ChemIDplus:] synonym: "C6H2Cl4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRBMVWQICIXSEO-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "tetrachloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "tetrachlorocatechol" EXACT [UM-BBD:] synonym: "tetrachloropyrocatechol" RELATED [ChemIDplus:] xref: Beilstein:1876366 "Beilstein Registry Number" xref: ChEBI:c0735 "UM-BBD compID" xref: ChemIDplus:1198-55-6 "CAS Registry Number" xref: Gmelin:3937 "Gmelin Registry Number" is_a: CHEBI:23138 ! chlorocatechol relationship: has_functional_parent CHEBI:18855 ! 1,2,3,4-tetrachlorobenzene [Term] id: CHEBI:26893 name: tetracyclic triterpenoid synonym: "tetracyclic triterpenoids" RELATED [ChEBI:] is_a: CHEBI:36615 ! triterpenoid [Term] id: CHEBI:26895 name: tetracyclines def: "A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups." [] is_a: CHEBI:25480 ! naphthohydroquinone antibiotic is_a: CHEBI:26188 ! polyketide relationship: has_parent_hydride CHEBI:32600 ! tetracene [Term] id: CHEBI:26899 name: tetradecanoyls-CoA is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:26900 name: tetradecenoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:26901 name: benzyltetrahydroisoquinoline is_a: CHEBI:24922 ! isoquinolines [Term] id: CHEBI:26904 name: tetrahydrocorphin is_a: CHEBI:36311 ! corphinoid [Term] id: CHEBI:26907 name: tetrahydrofolate def: "A group of heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "tetrahydrofolates" RELATED [ChEBI:] is_a: CHEBI:37445 ! folate [Term] id: CHEBI:26908 name: tetrahydrofolyl glutamate is_a: CHEBI:24317 ! L-glutamine derivative is_a: CHEBI:37445 ! folate [Term] id: CHEBI:2691 name: isoamyl nitrite def: "A nitrite ester having isopentyl as the alkyl group." [] synonym: "3-methylbutanol nitrite" RELATED [NIST Chemistry WebBook:] synonym: "3-methylbutyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbutyl nitrite" RELATED [DrugBank:] synonym: "Amilnitrite" RELATED [DrugBank:] synonym: "Amyl nitrite I" RELATED [DrugBank:] synonym: "Amyl nitrosum" RELATED [DrugBank:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWFXIOWLTKNBAP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "IPN" RELATED [DrugBank:] synonym: "Isoamyl nitrite" EXACT [KEGG COMPOUND:] synonym: "isopentyl nitrite" RELATED [NIST Chemistry WebBook:] synonym: "Nitramyl" RELATED [ChemIDplus:] synonym: "nitrous acid, 3-methylbutyl ester" RELATED [ChemIDplus:] synonym: "nitrous acid, isopentyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Pentyl nitrite" RELATED [DrugBank:] xref: Beilstein:969510 "Beilstein Registry Number" xref: ChemIDplus:110-46-3 "CAS Registry Number" xref: DrugBank:110-46-3 "CAS Registry Number" xref: DrugBank:DB01612 "DrugBank" xref: Gmelin:164559 "Gmelin Registry Number" xref: KEGG COMPOUND:110-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C07457 "KEGG COMPOUND" xref: KEGG DRUG:110-46-3 "CAS Registry Number" xref: KEGG DRUG:D00517 "KEGG DRUG" xref: NIST Chemistry WebBook:110-46-3 "CAS Registry Number" is_a: CHEBI:46649 ! nitrite esters relationship: has_functional_parent CHEBI:15837 ! isoamylol relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:26911 name: oxolane alt_id: CHEBI:116909 def: "A member of the oxolanes that has formula C4H8O." [] synonym: "1,4-epoxybutane" RELATED [ChemIDplus:] synonym: "butane alpha,delta-oxide" RELATED [NIST Chemistry WebBook:] synonym: "butylene oxide" RELATED [UM-BBD:] synonym: "C1CCOC1" RELATED SMILES [ChEBI:] synonym: "C4H8O" RELATED FORMULA [ChEBI:] synonym: "furanidine" RELATED [UM-BBD:] synonym: "InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYURNTSHIVDZCO-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "oxolane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydrofuran" RELATED [IUPAC:] synonym: "tetramethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "THF" RELATED [ChemIDplus:] xref: Beilstein:102391 "Beilstein Registry Number" xref: ChemIDplus:109-99-9 "CAS Registry Number" xref: Gmelin:1767 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-99-9 "CAS Registry Number" xref: UM-BBD:c0019 "UM-BBD compID" is_a: CHEBI:26912 ! oxolanes is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent [Term] id: CHEBI:26912 name: oxolanes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:26914 name: tetrahydromethanopterin is_a: CHEBI:37669 ! methanopterins [Term] id: CHEBI:26915 name: tetrahydronicotinamide adenine dinucleotide phosphate synonym: "tetrahydronicotinamide adenine dinucleotide phosphates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:25523 ! NADP [Term] id: CHEBI:26916 name: tetrahydronicotinamide adenine dinucleotide synonym: "tetrahydronicotinamide adenine dinucleotides" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:13389 ! NAD [Term] id: CHEBI:26920 name: tetrahydropteroyltri-L-glutamate is_a: CHEBI:24315 ! glutamic acid derivative relationship: has_functional_parent CHEBI:38794 ! pteroic acid [Term] id: CHEBI:26921 name: tetrahydropyridine synonym: "tetrahydropyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:26925 name: naphthalenetetrol is_a: CHEBI:24727 ! hydroxynaphthalene [Term] id: CHEBI:26928 name: tetrakis-L-cysteinyl diiron disulfide is_a: CHEBI:49601 ! di-mu-sulfido-diiron [Term] id: CHEBI:26929 name: tetrakis-L-cysteinyl iron is_a: CHEBI:21144 ! FeS iron-sulfur cluster [Term] id: CHEBI:26930 name: tetrakis-L-cysteinyl tetrairon tetrasulfide is_a: CHEBI:49883 ! tetra-mu3-sulfido-tetrairon [Term] id: CHEBI:26932 name: tetrapyrrole def: "A natural pigment containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next." [] synonym: "tetrapyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:26933 name: tetraric acid synonym: "tetraric acids" RELATED [ChEBI:] is_a: CHEBI:22290 ! aldaric acid [Term] id: CHEBI:26935 name: tetraterpenoid def: "A terpenoid having a C40 skeleton." [] synonym: "C40 isoprenoids" RELATED [LIPID MAPS:] synonym: "tetraterpenoides" RELATED [ChEBI:] synonym: "tetraterpenoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMPR0107 "LIPID MAPS class" is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26936 name: tetrathionate ion is_a: CHEBI:33482 ! sulfur oxoanion [Term] id: CHEBI:26937 name: monoatomic tetracation synonym: "[*+4]" RELATED SMILES [ChEBI:] synonym: "monoatomic tetracations" RELATED [ChEBI:] synonym: "tetravalent inorganic cations" RELATED [ChEBI:] is_a: CHEBI:25430 ! monoatomic polycation [Term] id: CHEBI:26938 name: tetrose synonym: "tetrose" EXACT [ChEBI:] synonym: "tetroses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:26945 name: thiamine phosphate synonym: "thiamine phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester relationship: has_functional_parent CHEBI:18385 ! thiamine(1+) [Term] id: CHEBI:26948 name: thiamine synonym: "thiamines" RELATED [ChEBI:] is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:26952 name: thioacetic acid synonym: "ethanethioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioessigsaeure" RELATED [ChEBI:] xref: KEGG COMPOUND:C01857 "KEGG COMPOUND" is_a: CHEBI:35737 ! monothiocarboxylic acid relationship: is_conjugate_acid_of CHEBI:30320 ! thioacetate [Term] id: CHEBI:26953 name: thioadenosine is_a: CHEBI:22260 ! adenosines [Term] id: CHEBI:26955 name: thiocyanates def: "Salts and esters of thiocyanic acid, HSC#N." [] synonym: "thiocyanates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:35352 ! organonitrogen compound relationship: has_functional_parent CHEBI:29200 ! thiocyanic acid [Term] id: CHEBI:26959 name: thiocarboxylic ester def: "A compound in which one or both oxygens of an ester group have been replaced by divalent sulfur." [] synonym: "thiocarboxylic esters" RELATED [ChEBI:] is_a: CHEBI:35701 ! ester [Term] id: CHEBI:26961 name: thiophenes is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:26963 name: thioglycerate is_a: CHEBI:26964 ! thioglycerates [Term] id: CHEBI:26964 name: thioglycerates is_a: CHEBI:24347 ! glycerates [Term] id: CHEBI:26965 name: thioglycines is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:26971 name: thionucleotide synonym: "thionucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26975 name: thioribose phosphate synonym: "thioribose phosphate" EXACT [ChEBI:] synonym: "thioribose phosphates" RELATED [ChEBI:] is_a: CHEBI:26562 ! ribose phosphate is_a: CHEBI:26976 ! thioribose [Term] id: CHEBI:26976 name: thioribose synonym: "thioriboses" RELATED [ChEBI:] is_a: CHEBI:33916 ! aldopentose [Term] id: CHEBI:26977 name: thiosulfate is_a: CHEBI:37827 ! thiosulfuric acid derivative [Term] id: CHEBI:26978 name: thiouridine synonym: "thiouridines" RELATED [ChEBI:] is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:26979 name: organic heterotricyclic compound synonym: "heterotricyclic compounds" RELATED [ChEBI:] synonym: "organic heterotricyclic compounds" RELATED [ChEBI:] is_a: CHEBI:36688 ! heterotricyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound is_a: CHEBI:51959 ! organic tricyclic compound [Term] id: CHEBI:26980 name: tetritol phosphate synonym: "tetritol phosphate" EXACT [ChEBI:] synonym: "tetritol phosphates" RELATED [ChEBI:] is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:26981 name: threitol synonym: "(R*,R*)-1,2,3,4-butanetetrol" RELATED [ChemIDplus:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-tetritol" RELATED [IUPAC:] xref: ChemIDplus:7493-90-5 "CAS Registry Number" xref: Gmelin:82500 "Gmelin Registry Number" is_a: CHEBI:48299 ! butane-1,2,3,4-tetrol [Term] id: CHEBI:26982 name: threo-3-methylmalic acid synonym: "C5H8O5" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5731960 "Beilstein Registry Number" is_a: CHEBI:25312 ! 3-methylmalic acid [Term] id: CHEBI:26984 name: threonic acid synonym: "(R*,S*)-2,3,4-trihydroxybutanoic acid" RELATED [ChemIDplus:] synonym: "2,3,4-trihydroxy-(threo)-butanoic acid" RELATED [ChemIDplus:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "threonic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1722842 "Beilstein Registry Number" xref: Beilstein:8036290 "Beilstein Registry Number" xref: ChemIDplus:3909-12-4 "CAS Registry Number" is_a: CHEBI:49060 ! 2,3,4-trihydroxybutanoic acid [Term] id: CHEBI:26985 name: threonin-O(3)-yl group synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "rel-[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "threonin-O(3)-yl" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:26986 ! threonine [Term] id: CHEBI:26986 name: threonine synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "Threonin" RELATED [ChEBI:] synonym: "threonine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8204750 "Beilstein Registry Number" xref: ChemIDplus:80-68-2 "CAS Registry Number" xref: NIST Chemistry WebBook:80-68-2 "CAS Registry Number" is_a: CHEBI:38263 ! 2-amino-3-hydroxybutanoic acid relationship: has_part CHEBI:50341 ! 1-hydroxyethyl group relationship: is_conjugate_acid_of CHEBI:32832 ! threoninate relationship: is_conjugate_base_of CHEBI:32833 ! threoninium [Term] id: CHEBI:26987 name: threonine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:26988 name: threonino group synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "rel-[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "threonino" RELATED [JCBN:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:26986 ! threonine [Term] id: CHEBI:26991 name: threose phosphate synonym: "threose phosphate" EXACT [ChEBI:] synonym: "threose phosphates" RELATED [ChEBI:] is_a: CHEBI:35138 ! aldotetrose phosphate [Term] id: CHEBI:26992 name: threoses is_a: CHEBI:33915 ! aldotetrose [Term] id: CHEBI:26995 name: thromboxane def: "A class of oxygenated oxane derivatives, originally derived from prostaglandin precursors in platelets, that stimulate aggregation of platelets and constriction of blood vessels." [] synonym: "thromboxane" EXACT [ChEBI:] synonym: "thromboxanes" RELATED [ChEBI:] xref: LIPID MAPS:LMFA0303 "LIPID MAPS class" is_a: CHEBI:26347 ! prostanoid [Term] id: CHEBI:26996 name: thromboxanes B synonym: "OC1C[C@H](O)[C@H]([*])[C@@H]([*])O1" RELATED SMILES [ChEBI:] synonym: "TXB" RELATED [ChEBI:] is_a: CHEBI:26995 ! thromboxane [Term] id: CHEBI:26999 name: dTMP(2-) alt_id: CHEBI:247142 def: "A thymidine 5'-monophosphate that has formula C10H13N2O8P." [] synonym: "5'-O-phosphonatothymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N2O8P" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1/fC10H13N2O8P/h11H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GYOZYWVXFNDGLU-FVUANIRGDF" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-monophosphate" RELATED [ChEBI:] synonym: "thymidine 5'-phosphate" RELATED [CBN:] synonym: "thymidine 5'-phosphate(2-)" RELATED [ChEBI:] xref: Beilstein:3916216 "Beilstein Registry Number" is_a: CHEBI:15245 ! thymidine 5'-monophosphate relationship: is_conjugate_base_of CHEBI:46960 ! dTMP(-) [Term] id: CHEBI:2700 name: anandamide alt_id: CHEBI:116217 def: "A N-(long-chain-acyl)ethanolamine that has formula C22H37NO2." [] synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" RELATED [ChemIDplus:] synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" RELATED [ChemIDplus:] synonym: "Anandamide" EXACT [KEGG COMPOUND:] synonym: "arachidonoyl ethanolamide" RELATED [ChemIDplus:] synonym: "Arachidonylethanolamide" RELATED [KEGG COMPOUND:] synonym: "C22H37NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=LGEQQWMQCRIYKG-YBOJJYLWDG" RELATED InChIKey [ChEBI:] synonym: "N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide" RELATED [KEGG COMPOUND:] synonym: "N-arachidonoyl-2-hydroxyethylamide" RELATED [ChemIDplus:] xref: Beilstein:7079463 "Beilstein Registry Number" xref: ChemIDplus:94421-68-8 "CAS Registry Number" xref: KEGG COMPOUND:94421-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C11695 "KEGG COMPOUND" xref: LIPID MAPS:LMFA08040001 "LIPID MAPS instance" is_a: CHEBI:15897 ! N-(long-chain-acyl)ethanolamine is_a: CHEBI:52640 ! N-acylethanolamine relationship: has_functional_parent CHEBI:15843 ! arachidonic acid [Term] id: CHEBI:27001 name: thymidine phosphate synonym: "thymidine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_functional_parent CHEBI:17748 ! thymidine [Term] id: CHEBI:27002 name: thymidyl group def: "A thymidyl group is a group formed by loss of a 3'- or 5'-hydroxy group from the deoxyribose moiety of thymidine." [] synonym: "C10H13N2O4" RELATED FORMULA [ChEBI:] synonym: "thymidyl" RELATED [ChEBI:] synonym: "thymidyl groups" RELATED [ChEBI:] is_a: CHEBI:33494 ! nucleosidyl group [Term] id: CHEBI:27003 name: 5'-thymidylyl group synonym: "5'-thymidylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "thymidylyl group" RELATED [ChEBI:] is_a: CHEBI:25613 ! nucleotidyl group [Term] id: CHEBI:27007 name: tin atom def: "A carbon group element atom that has formula Sn." [] synonym: "50Sn" RELATED [IUPAC:] synonym: "[Sn]" RELATED SMILES [ChEBI:] synonym: "estano" RELATED [ChEBI:] synonym: "etain" RELATED [ChEBI:] synonym: "InChI=1/Sn" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "stannum" RELATED [IUPAC:] synonym: "tin" RELATED [ChEBI:] synonym: "tin" EXACT IUPAC_NAME [IUPAC:] synonym: "Zinn" RELATED [ChemIDplus:] xref: ChEBI:c0585 "UM-BBD compID" xref: ChemIDplus:7440-31-5 "CAS Registry Number" xref: WebElements:Sn "WebElements" is_a: CHEBI:33306 ! carbon group element atom is_a: CHEBI:33521 ! metal atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27008 name: tin molecular entity synonym: "tin compounds" RELATED [ChEBI:] synonym: "tin molecular entities" RELATED [ChEBI:] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:27007 ! tin atom [Term] id: CHEBI:27009 name: tinapoyl-CoA is_a: CHEBI:15346 ! coenzyme A [Term] id: CHEBI:27012 name: tocopherolquinone is_a: CHEBI:26127 ! phytylnaphthoquinone [Term] id: CHEBI:27013 name: tocopherol def: "A collective name for a group of closely related lipids that contain substitutions on the 3,4-dihydro-2H-chromen-6-ol nucleus and a hydrocarbon chain consisting of three isoprenoid units." [] synonym: "Methyltocols" RELATED [ChemIDplus:] synonym: "tocoferol" RELATED [ChEBI:] synonym: "tocoferoles" RELATED [ChEBI:] synonym: "Tocopherol" EXACT [ChemIDplus:] synonym: "tocopherol" EXACT [ChEBI:] synonym: "Tocopherols" RELATED [ChemIDplus:] synonym: "tocopherols" RELATED [ChEBI:] xref: ChemIDplus:1406-66-2 "CAS Registry Number" is_a: CHEBI:39437 ! tocol [Term] id: CHEBI:27014 name: tocoquinone-10 is_a: CHEBI:27015 ! tocoquinone [Term] id: CHEBI:27015 name: tocoquinone is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:27016 name: tocotrienolquinone is_a: CHEBI:26127 ! phytylnaphthoquinone [Term] id: CHEBI:27017 name: desmethyl tocotrienol alt_id: CHEBI:298385 def: "A tocotrienol that has formula C26H38O2." [] synonym: "(2R)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-methyl-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol" RELATED [ChEBI:] synonym: "C26H38O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)ccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJJVAFUKOBZPCB-HQLRYZJNBY" RELATED InChIKey [ChEBI:] xref: Beilstein:8729806 "Beilstein Registry Number" is_a: CHEBI:33235 ! tocotrienol [Term] id: CHEBI:27020 name: tolualdehyde def: "A benzaldehyde compound having a methyl group in an unspecified position." [] synonym: "tolualdehydes" RELATED [ChEBI:] is_a: CHEBI:22698 ! benzaldehydes [Term] id: CHEBI:27021 name: toluate synonym: "toluates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:27023 name: toluene-4-sulfonate def: "A toluene that has formula C7H7O3S." [] synonym: "4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylbenzenesulfonic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "4-toluene sulfonate" RELATED [ChemIDplus:] synonym: "4-toluenesulfonate" RELATED [UM-BBD:] synonym: "C7H7O3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1/fC7H7O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOXIMZWYDAKGHI-FDYDUMIUCR" RELATED InChIKey [ChEBI:] synonym: "p-toluene sulfonate" RELATED [ChemIDplus:] synonym: "p-toluenesulfonate" RELATED [UM-BBD:] synonym: "toluene-4-sulfonate" EXACT [UM-BBD:] synonym: "tosylate" RELATED [ChEBI:] xref: Beilstein:1569490 "Beilstein Registry Number" xref: ChemIDplus:16722-51-3 "CAS Registry Number" xref: Gmelin:327129 "Gmelin Registry Number" xref: UM-BBD:c0301 "UM-BBD compID" is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:27024 ! toluenes relationship: is_conjugate_base_of CHEBI:27849 ! toluene-4-sulfonic acid [Term] id: CHEBI:27024 name: toluenes is_a: CHEBI:22712 ! benzenes [Term] id: CHEBI:27026 name: toxin def: "Poisonous substance produced by a biological organism such as a microbe, animal or plant." [] synonym: "toxin" EXACT IUPAC_NAME [IUPAC:] synonym: "toxins" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:27027 name: micronutrient is_a: CHEBI:33284 ! nutrient [Term] id: CHEBI:27031 name: cis,trans-muconate def: "A muconate that has formula C6H4O4." [] synonym: "(2Z,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z)-muconate" RELATED [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "cis,trans-1,3-butadiene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2+/fC6H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-IJKNZDTMDK" RELATED InChIKey [ChEBI:] synonym: "trans,cis-muconate" RELATED [ChEBI:] is_a: CHEBI:36157 ! muconate [Term] id: CHEBI:27035 name: trans,trans-muconate def: "A muconate that has formula C6H4O4." [] synonym: "(2E,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-muconate" RELATED [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1+,4-2+/fC6H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-RAZSQLBQDD" RELATED InChIKey [ChEBI:] synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "trans,trans-Buta-1,3-diene-1,4-dicarboxylate" RELATED [ChEBI:] is_a: CHEBI:36157 ! muconate relationship: is_conjugate_base_of CHEBI:36502 ! (2E,4E)-5-carboxypenta-2,4-dienoate [Term] id: CHEBI:27036 name: trans,trans-muconic acid def: "A muconic acid that has formula C6H6O4." [] synonym: "(2E,4E)-2,4-hexadienedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E,4E)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(E,E)-muconic acid" RELATED [ChemIDplus:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-ZVCMAXSMDQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans,trans-1,3-butadiene-1,4-dicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "trans,trans-buta-1,3-diene-1,4-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "trans,trans-muconic acid" EXACT [NIST Chemistry WebBook:] xref: Beilstein:8133661 "Beilstein Registry Number" xref: ChemIDplus:3588-17-8 "CAS Registry Number" xref: Gmelin:1722699 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3588-17-8 "CAS Registry Number" is_a: CHEBI:38407 ! muconic acid relationship: is_conjugate_acid_of CHEBI:36502 ! (2E,4E)-5-carboxypenta-2,4-dienoate [Term] id: CHEBI:27038 name: trans-1,2-dihydrophenanthrene-1,2-diol synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "phenanthrene-trans-1,2-dihydrodiol" RELATED [UM-BBD:] synonym: "rel-(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydro-1,2-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "trans-1,2-dihydrodiolphenanthrene" RELATED [UM-BBD:] synonym: "trans-1,2-dihydroxy-1,2-dihydrophenanthrene" RELATED [UM-BBD:] xref: Beilstein:3950919 "Beilstein Registry Number" xref: UM-BBD:c0497 "UM-BBD compID" is_a: CHEBI:37475 ! 1,2-dihydrophenanthrene-1,2-diol [Term] id: CHEBI:27039 name: trans-1,2-dihydronaphthalene-1,2-diol synonym: "(1R,2R)-rel-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] xref: Beilstein:3197796 "Beilstein Registry Number" xref: ChemIDplus:771-16-4 "CAS Registry Number" is_a: CHEBI:28516 ! 1,2-dihydronaphthalene-1,2-diol [Term] id: CHEBI:2704 name: anastrozole def: "A 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position." [] synonym: "2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile" RELATED [ChemIDplus:] synonym: "Anastrozol" RELATED [DrugBank:] synonym: "anastrozole" RELATED INN [KEGG DRUG:] synonym: "C17H19N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YBBLVLTVTVSKRW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:8005958 "Beilstein Registry Number" xref: ChemIDplus:120511-73-1 "CAS Registry Number" xref: DrugBank:120511-73-1 "CAS Registry Number" xref: DrugBank:DB01217 "DrugBank" xref: KEGG COMPOUND:120511-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C08159 "KEGG COMPOUND" xref: KEGG DRUG:120511-73-1 "CAS Registry Number" xref: KEGG DRUG:D00960 "KEGG DRUG" xref: Patent:EP296749 "Patent" xref: Patent:US4935437 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:35727 ! triazoles relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50790 ! aromatase inhibitor [Term] id: CHEBI:27040 name: trans-2-carboxybenzylidenepyruvate relationship: has_functional_parent CHEBI:15361 ! pyruvate [Term] id: CHEBI:27041 name: (2S,3S)-3,4-dihydroxy-L-proline def: "A dihydroxyproline that has formula C5H9NO4." [] synonym: "(2S,3S)-3,4-dihydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S)-3,4-dihydroxypyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "C5H9NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HWNGLKPRXKKTPK-WKZYHKGYDS" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:387726 "Beilstein Registry Number" is_a: CHEBI:23791 ! dihydroxyproline is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46776 ! dihydroxypyrrolidine relationship: has_functional_parent CHEBI:17203 ! L-proline [Term] id: CHEBI:27049 name: trans-2-methyl-5-isopropylhexa-2,5-dienal is_a: CHEBI:24551 ! hexadienal [Term] id: CHEBI:27050 name: trans-2,6-dimethyl-5-methylenehept-2-enoic acid is_a: CHEBI:36153 ! 2,6-dimethyl-5-methylenehept-2-enoic acid [Term] id: CHEBI:27051 name: trans-3,4-dihydrophenanthrene-3,4-diol synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "phenanthrene-trans-3,4-dihydrodiol" RELATED [UM-BBD:] synonym: "rel-(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-3,4-dihydro-3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "trans-3,4-dihydrodiolphenanthrene" RELATED [UM-BBD:] synonym: "trans-3,4-dihydroxy-3,4-dihydrophenanthrene" RELATED [UM-BBD:] xref: UM-BBD:c0495 "UM-BBD compID" is_a: CHEBI:37464 ! 3,4-dihydrophenanthrene-3,4-diol [Term] id: CHEBI:27056 name: trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate is_a: CHEBI:35904 ! 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate [Term] id: CHEBI:27057 name: trans-4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36155 ! 4-amino-2-oxohepta-3,5-dienedioate [Term] id: CHEBI:27066 name: (9R,10R)-9,10-dihydrophenanthrene-9,10-diol def: "A trans-9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." [] synonym: "(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFXNBQWUTDDOKE-ZIAGYGMSBC" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "trans-9R,10R-dihydrodiolphenanthrene" RELATED [UM-BBD:] xref: Beilstein:2053335 "Beilstein Registry Number" xref: Beilstein:5743772 "Beilstein Registry Number" xref: UM-BBD:c0534 "UM-BBD compID" is_a: CHEBI:37470 ! trans-9,10-dihydrophenanthrene-9,10-diol relationship: is_enantiomer_of CHEBI:28951 ! (9S,10S)-9,10-dihydrophenanthrene-9,10-diol [Term] id: CHEBI:27068 name: trans-abscisic alcohol is_a: CHEBI:22145 ! abscisic alcohol [Term] id: CHEBI:27080 name: trans-vaccenoyl group synonym: "(11E)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-octadec-11-enoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "trans-vaccenoyl" RELATED [ChEBI:] is_a: CHEBI:27261 ! vaccenoyl group relationship: is_substituent_group_from CHEBI:28727 ! trans-vaccenic acid [Term] id: CHEBI:27081 name: transition element atom def: "An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." [] synonym: "metal de transicion" RELATED [ChEBI:] synonym: "metal de transition" RELATED [ChEBI:] synonym: "metales de transicion" RELATED [ChEBI:] synonym: "metaux de transition" RELATED [ChEBI:] synonym: "transition element" EXACT IUPAC_NAME [IUPAC:] synonym: "transition element" RELATED [ChEBI:] synonym: "transition elements" RELATED [ChEBI:] synonym: "transition metal" RELATED [ChEBI:] synonym: "transition metals" RELATED [ChEBI:] synonym: "Uebergangselement" RELATED [ChEBI:] synonym: "Uebergangsmetalle" RELATED [ChEBI:] is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:27082 name: trehalose is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:27083 name: trehalose mycolate is_a: CHEBI:25437 ! mycolates [Term] id: CHEBI:27084 name: trehalose phosphate synonym: "trehalose phosphates" RELATED [ChEBI:] is_a: CHEBI:23843 ! disaccharide phosphate [Term] id: CHEBI:27086 name: tributylstannane def: "An organotin compound that has formula C12H28Sn." [] synonym: "[H][Sn](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "[Sn(Bu)3H]" RELATED [ChEBI:] synonym: "C12H28Sn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DBGVGMSCBYYSLD-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "SnBu3H" RELATED [IUPAC:] synonym: "TBT" RELATED [UM-BBD:] synonym: "Tri-n-butyltin" RELATED [UM-BBD:] synonym: "Tri-n-butyltin hydride" RELATED [NIST Chemistry WebBook:] synonym: "tributylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "Tributyltin" RELATED [ChemIDplus:] xref: Beilstein:3587329 "Beilstein Registry Number" xref: ChEBI:c0579 "UM-BBD compID" xref: ChemIDplus:688-73-3 "CAS Registry Number" xref: Gmelin:4258 "Gmelin Registry Number" xref: NIST Chemistry WebBook:688-73-3 "CAS Registry Number" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:27090 name: triaziquone is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:27091 name: triazolopyrimidine is_a: CHEBI:48435 ! triazolopyrimidines relationship: has_role CHEBI:22180 ! acetohydroxyacid synthase inhibitor [Term] id: CHEBI:27092 name: tricarboxylate synonym: "tricarboxylate" EXACT [ChEBI:] synonym: "tricarboxylates" RELATED [ChEBI:] is_a: CHEBI:35753 ! tricarboxylic acid anion is_a: CHEBI:38717 ! carboxylic acid trianion [Term] id: CHEBI:27093 name: tricarboxylic acid def: "An oxoacid containing three carboxy groups." [] synonym: "C3H3O6R" RELATED FORMULA [ChEBI:] synonym: "Tricarbonsaeure" RELATED [ChEBI:] synonym: "tricarboxylic acids" RELATED [ChEBI:] synonym: "Trikarbonsaeure" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:27096 name: trichlorobenzene synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:] synonym: "Trichlorbenzol" RELATED [ChEBI:] synonym: "trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:27097 name: trichlorocatechol is_a: CHEBI:23138 ! chlorocatechol [Term] id: CHEBI:2710 name: androst-5-ene-3beta,17beta-diol alt_id: CHEBI:142644 alt_id: CHEBI:206184 alt_id: CHEBI:280617 alt_id: CHEBI:428096 def: "An androst-5-ene-based steroid with hydroxy substituents at the 3beta- and 17beta-positions." [] synonym: "(3beta,17beta)-androst-5-ene-3,17-diol" RELATED [ChemIDplus:] synonym: "3beta,17beta-Dihydroxy-5-androstene" RELATED [KEGG COMPOUND:] synonym: "3beta,17beta-Dihydroxyandrost-5-ene" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "Androst-5-ene-3beta,17beta-diol" EXACT [KEGG COMPOUND:] synonym: "androst-5-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "androst-5-enediol" RELATED [ChemIDplus:] synonym: "Androstenediol" RELATED [KEGG COMPOUND:] synonym: "hermaphrodiol" RELATED [ChemIDplus:] synonym: "InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QADHLRWLCPCEKT-LOVVWNRFBV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:521-17-5 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: KEGG COMPOUND:521-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C04295 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020005 "LIPID MAPS instance" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:50113 ! androgen relationship: has_parent_hydride CHEBI:35509 ! androstane [Term] id: CHEBI:27101 name: trichlorohydroquinone is_a: CHEBI:23147 ! chlorohydroquinones [Term] id: CHEBI:27102 name: trichlorophenols is_a: CHEBI:23150 ! chlorophenol [Term] id: CHEBI:27105 name: tridecadienoic acid synonym: "tridecadienoic acids" RELATED [ChEBI:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:27107 name: trienoyl group is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:27110 name: trifluoroacetate synonym: "[O-]C(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "C2F3O2" RELATED FORMULA [ChEBI:] synonym: "CF3CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "CF3COO(-)" RELATED [ChEBI:] synonym: "InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2F3O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTQVDTLACAAQTR-DUIOPAGECF" RELATED InChIKey [ChEBI:] synonym: "tfa" RELATED [IUPAC:] synonym: "trifluoroacetate" EXACT [ChEBI:] synonym: "trifluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroacetic acid, ion(1-)" RELATED [ChemIDplus:] xref: ChemIDplus:14477-72-6 "CAS Registry Number" xref: Gmelin:82342 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14477-72-6 "CAS Registry Number" xref: UM-BBD:c0799 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:45892 ! trifluoroacetic acid [Term] id: CHEBI:27114 name: trihydroxy-5beta-cholanic acid synonym: "C24H40O5" RELATED FORMULA [ChEBI:] synonym: "trihydroxy-5beta-cholanic acids" RELATED [ChEBI:] is_a: CHEBI:24663 ! hydroxy-5beta-cholanic acid [Term] id: CHEBI:27115 name: trihydroxybenzoic acid synonym: "trihydroxybenzoic acids" RELATED [ChEBI:] is_a: CHEBI:24676 ! hydroxybenzoic acids [Term] id: CHEBI:27116 name: trihydroxyflavone synonym: "trihydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:27118 name: naphthalenetriol is_a: CHEBI:24727 ! hydroxynaphthalene [Term] id: CHEBI:27119 name: trihydroxytoluene is_a: CHEBI:24751 ! hydroxytoluene [Term] id: CHEBI:27120 name: triihydroxypyridine synonym: "triihydroxypyridines" RELATED [ChEBI:] is_a: CHEBI:24745 ! hydroxypyridine [Term] id: CHEBI:27122 name: trimetaphosphate is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:271228 name: 4-\{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide alt_id: CHEBI:45702 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48503 ! nitrosopyrimidine [Term] id: CHEBI:27124 name: trimethoxyflavone synonym: "trimethoxyflavones" RELATED [ChEBI:] is_a: CHEBI:25241 ! methoxyflavone [Term] id: CHEBI:27130 name: trimethylarsine def: "An arsine that has formula C3H9As." [] synonym: "(CH3)3As" RELATED [NIST Chemistry WebBook:] synonym: "AsMe3" RELATED [ChEBI:] synonym: "C3H9As" RELATED FORMULA [ChEBI:] synonym: "C[As](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9As/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HTDIUWINAKAPER-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "trimethylarsane" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylarsine" EXACT [UM-BBD:] xref: ChEBI:c0755 "UM-BBD compID" xref: ChemIDplus:1730780 "Beilstein Registry Number" xref: ChemIDplus:593-88-4 "CAS Registry Number" xref: Gmelin:141657 "Gmelin Registry Number" xref: NIST Chemistry WebBook:593-88-4 "CAS Registry Number" is_a: CHEBI:22637 ! arsine relationship: has_parent_hydride CHEBI:47217 ! arsane [Term] id: CHEBI:27131 name: trimethylarsine oxide def: "An arsine oxide that has formula C3H9AsO." [] synonym: "(CH3)3As=O" RELATED [IUPAC:] synonym: "C3H9AsO" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9AsO/c1-4(2,3)5/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JWOWJQPAYGEFFK-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "trimethylarsane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylarsine oxide" EXACT [UM-BBD:] xref: Beilstein:1734788 "Beilstein Registry Number" xref: ChEBI:c0754 "UM-BBD compID" xref: ChemIDplus:4964-14-1 "CAS Registry Number" xref: Gmelin:164299 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4964-14-1 "CAS Registry Number" is_a: CHEBI:35843 ! arsine oxides [Term] id: CHEBI:27134 name: trimethylxanthine synonym: "trimethylxanthines" RELATED [ChEBI:] is_a: CHEBI:25348 ! methylxanthine [Term] id: CHEBI:27135 name: trinitrotoluene is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:27136 name: triol def: "A chemical compound containing three hydroxyl groups." [] synonym: "triols" RELATED [ChEBI:] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:27137 name: triose synonym: "triose" EXACT [ChEBI:] synonym: "trioses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:27139 name: triphenyltin(1+) def: "An organotin compound that has formula C18H15Sn." [] synonym: "[SnPh3](+)" RELATED [ChEBI:] synonym: "C18H15Sn" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Fentin" RELATED [ChemIDplus:] synonym: "InChI=1/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRCDWHXULVEFB-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "SnPh3(+)" RELATED [ChEBI:] synonym: "triphenylstannylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Triphenyltin" RELATED [UM-BBD:] synonym: "triphenyltin(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3907538 "Beilstein Registry Number" xref: ChEBI:c0696 "UM-BBD compID" xref: ChemIDplus:668-34-8 "CAS Registry Number" xref: Gmelin:336769 "Gmelin Registry Number" is_a: CHEBI:25717 ! organotin compound relationship: has_role CHEBI:22583 ! antifeedant [Term] id: CHEBI:27140 name: triplet dioxygen def: "A dioxygen that has formula O2." [] synonym: "(O2)(..)" RELATED [ChEBI:] synonym: "(O2)(2.)" RELATED [IUPAC:] synonym: "[O][O]" RELATED SMILES [ChEBI:] synonym: "dioxidanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxygen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O2(2.)" RELATED [IUPAC:] synonym: "triplet molecular oxygen" RELATED [IUPAC:] xref: Gmelin:492 "Gmelin Registry Number" is_a: CHEBI:15379 ! dioxygen [Term] id: CHEBI:27141 name: tris-L-cysteinyl L-N1'-histidino tetrairon tetrasulfide is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:27142 name: tris-L-cysteinyl L-N3'-histidino tetrairon tetrasulfide is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:27143 name: tris-L-cysteinyl L-aspartato tetrairon tetrasulfide is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:271436 name: N,N-dimethylethanolamine def: "An ethanolamine compound having two N-methyl substituents." [] synonym: "(2-Hydroxyethyl)dimethylamine" RELATED [ChemIDplus:] synonym: "2-(Dimethylamino)-1-ethanol" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(N,N-Dimethylamino)ethanol" RELATED [ChemIDplus:] synonym: "2-Dimethylaminoethanol" RELATED [ChemIDplus:] synonym: "beta-Dimethylaminoethyl alcohol" RELATED [ChemIDplus:] synonym: "beta-Hydroxyethyldimethylamine" RELATED [ChemIDplus:] synonym: "C4H11NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO" RELATED SMILES [ChEBI:] synonym: "Deanol" RELATED [ChemIDplus:] synonym: "Dimethyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "Dimethyl(hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "Dimethylaethanolamin" RELATED [ChemIDplus:] synonym: "Dimethylaminoaethanol" RELATED [ChemIDplus:] synonym: "Dimethylethanolamine" RELATED [ChemIDplus:] synonym: "Dimethylmonoethanolamine" RELATED [ChemIDplus:] synonym: "DMAE" RELATED [ChemIDplus:] synonym: "DMEA" RELATED [ChEBI:] synonym: "InChI=1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UEEJHVSXFDXPFK-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-2-aminoethanol" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-2-hydroxyethylamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-N-(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-N-(beta-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "N,N-Dimethylaminoethanol" RELATED [ChemIDplus:] synonym: "N,N-dimethylethanolamine" EXACT [ChEBI:] synonym: "N,N-Dimethylethanolamine" EXACT [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)dimethylamine" RELATED [ChemIDplus:] synonym: "N-Dimethylaminoethanol" RELATED [ChemIDplus:] synonym: "Norcholine" RELATED [ChemIDplus:] synonym: "Propamine A" RELATED [ChemIDplus:] xref: Beilstein:1209235 "Beilstein Registry Number" xref: ChemIDplus:108-01-0 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:27144 name: tris-L-cysteinyl L-cysteine persulfido L-glutamato L-histidino L-serinyl nickel triiron disulfide trioxide is_a: CHEBI:21135 ! Fe3S2 iron-sulfur cluster [Term] id: CHEBI:27145 name: tris-L-cysteinyl L-cysteine persulfido bis-L-glutamato L-histidino nickel triiron disulfide trioxide is_a: CHEBI:21135 ! Fe3S2 iron-sulfur cluster [Term] id: CHEBI:27146 name: tris-L-cysteinyl L-cysteine persulfido bis-L-glutamato L-histidino tetrairon disulfide trioxide is_a: CHEBI:21138 ! Fe4S2 iron-sulfur cluster [Term] id: CHEBI:27147 name: tris-L-cysteinyl L-serinyl tetrairon tetrasulfide is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:27148 name: tris-L-cysteinyl triiron tetrasulfide is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:27149 name: tris-L-cysteinyl triiron trisulfide is_a: CHEBI:21136 ! Fe3S3 iron-sulfur cluster [Term] id: CHEBI:27150 name: trisaccharide synonym: "trisaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:27153 name: monoatomic trication synonym: "[*+3]" RELATED SMILES [ChEBI:] synonym: "monoatomic trications" RELATED [ChEBI:] synonym: "trivalent inorganic cations" RELATED [ChEBI:] is_a: CHEBI:25430 ! monoatomic polycation [Term] id: CHEBI:27162 name: tryptamines def: "Tryptamine and its substitution derivatives." [] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:27164 name: tryptophan derivative def: "A modified tryptophan having either D- or L-configuration." [] synonym: "tryptophan derivatives" RELATED [ChEBI:] is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:27165 name: tryptophano group synonym: "[1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "tryptophano" RELATED [JCBN:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:27897 ! tryptophan [Term] id: CHEBI:271685 name: ethyltrimethylammonium def: "A quarternary ammonium cation having one ethyl and three methyl substituents around the central nitrogen." [] synonym: "C5H14N" RELATED FORMULA [ChEBI:] synonym: "CC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "ethyltrimethylammonium" EXACT [ChEBI:] synonym: "Ethyltrimethylammonium" EXACT [ChemIDplus:] synonym: "ethyltrimethylammonium cation" RELATED [ChEBI:] synonym: "ethyltrimethylammonium ion" RELATED [ChEBI:] synonym: "InChI=1/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOMFVLRTMZWACQ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "TMEA" RELATED [ChEBI:] synonym: "Trimethylethylammonium" RELATED [ChemIDplus:] xref: Beilstein:1733271 "Beilstein Registry Number" xref: ChEMBL:15149650 "PubMed citation" xref: ChemIDplus:15302-88-2 "CAS Registry Number" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:27171 name: organic heterobicyclic compound synonym: "heterobicyclic compounds" RELATED [ChEBI:] synonym: "organic heterobicyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33672 ! heterobicyclic compound [Term] id: CHEBI:27173 name: typhasterol is_a: CHEBI:26125 ! phytosterols [Term] id: CHEBI:27175 name: tyramines is_a: CHEBI:18000 ! aralkylamine is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:27177 name: L-tyrosine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:27178 name: tyrosino group synonym: "[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "tyrosino" RELATED [ChEBI:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:18186 ! tyrosine [Term] id: CHEBI:27181 name: ubichromenol is_a: CHEBI:39436 ! chromenol [Term] id: CHEBI:27189 name: unclassifieds is_obsolete: true [Term] id: CHEBI:2719 name: Ile(5)-angiotensin II alt_id: CHEBI:529156 def: "An angiotensin II that has formula C50H71N13O12." [] synonym: "5-isoleucine-angiotensin II" RELATED [ChemIDplus:] synonym: "5-L-isoleucineangiotensin II" RELATED [ChemIDplus:] synonym: "Angiotensin II" RELATED [KEGG COMPOUND:] synonym: "angiotensin II" RELATED INN [ChemIDplus:] synonym: "angiotensin II (human)" RELATED [ChemIDplus:] synonym: "angiotensin II (mouse)" RELATED [ChemIDplus:] synonym: "Asp-Arg-Val-Tyr-Ile-His-Pro-Phe" RELATED [JCBN:] synonym: "C50H71N13O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "human angiotensin II" RELATED [ChemIDplus:] synonym: "InChI=1/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1/f/h52,55-62,65,74H,53H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CZGUSIXMZVURDU-XLFBJRKODO" RELATED InChIKey [ChEBI:] synonym: "isoleucine(5)-angiotensin II" RELATED [ChemIDplus:] synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine" RELATED [ChemIDplus:] xref: Beilstein:4289487 "Beilstein Registry Number" xref: ChemIDplus:4474-91-3 "CAS Registry Number" xref: KEGG COMPOUND:11128-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C02135 "KEGG COMPOUND" xref: PDB:1N9V "PDB" is_a: CHEBI:48432 ! angiotensin II relationship: is_tautomer_of CHEBI:58506 ! Ile(5)-angiotensin II dizwitterion [Term] id: CHEBI:27190 name: undecanoyl group synonym: "C11H21O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]9-CO-" RELATED [IUPAC:] synonym: "Udo" RELATED [CBN:] synonym: "undecanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:32368 ! undecanoic acid [Term] id: CHEBI:27191 name: undecaprenols is_a: CHEBI:26199 ! polyprenol [Term] id: CHEBI:27193 name: undecaprenyl phosphate synonym: "undecaprenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:27194 name: undecaprenyldiphospho-N-acetylmuramoyl peptide synonym: "undecaprenyldiphospho-N-acetylmuramoyl peptides" RELATED [ChEBI:] is_a: CHEBI:24396 ! glycopeptide is_a: CHEBI:26186 ! polyprenyl phospho oligosaccharide [Term] id: CHEBI:27207 name: univalent carboacyl group def: "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid." [] synonym: "univalent acyl group" RELATED [ChEBI:] synonym: "univalent carboacyl groups" RELATED [ChEBI:] synonym: "univalent carboxylic acyl groups" RELATED [ChEBI:] is_a: CHEBI:37838 ! carboacyl group [Term] id: CHEBI:27208 name: unsaturated fatty acid def: "Any fatty acid containing at least one C-C unsaturated bond." [] synonym: "alkene acid" RELATED [ChEBI:] synonym: "olefinic acid" RELATED [ChEBI:] synonym: "unsaturated fatty acids" RELATED [LIPID MAPS:] synonym: "unsaturated fatty acids" RELATED [ChEBI:] xref: CiteXplore:5322381 "PubMed citation" xref: LIPID MAPS:LMFA0103 "LIPID MAPS class" is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:27214 name: uranium atom def: "An actinoid atom that has formula U." [] synonym: "92U" RELATED [IUPAC:] synonym: "[U]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U" RELATED InChI [ChEBI:] synonym: "InChIKey=JFALSRSLKYAFGM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "U" RELATED [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "Uran" RELATED [ChEBI:] synonym: "uranio" RELATED [ChEBI:] synonym: "uranium" RELATED [ChEBI:] synonym: "uranium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-61-1 "CAS Registry Number" xref: WebElements:U "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:27216 name: urate(2-) synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] synonym: "urate dianion" RELATED [ChEBI:] is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:46818 ! urate anion relationship: is_conjugate_base_of CHEBI:30848 ! urate(1-) [Term] id: CHEBI:27226 name: uric acid synonym: "2,6,8-trihydroxypurine" RELATED [ChemIDplus:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Harnsaeure" RELATED [ChEBI:] synonym: "lithic acid" RELATED [ChemIDplus:] xref: ChemIDplus:69-93-2 "CAS Registry Number" is_a: CHEBI:25810 ! oxopurine relationship: is_conjugate_acid_of CHEBI:30848 ! urate(1-) [Term] id: CHEBI:27232 name: uridine 5'-phosphate synonym: "uridine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:27237 ! uridine phosphate [Term] id: CHEBI:27237 name: uridine phosphate synonym: "uridine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:27240 name: uridin-5-yloxyacetic acid is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:27241 name: methyl uridin-5-yloxyacetate is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:27242 name: uridines is_a: CHEBI:39446 ! pyrimidine ribonucleosides relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:27243 name: uridyl group def: "A uridyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of uridine." [] synonym: "C9H11N2O5" RELATED FORMULA [ChEBI:] synonym: "uridyl" RELATED [ChEBI:] synonym: "uridyl group" EXACT [ChEBI:] synonym: "uridyl groups" RELATED [ChEBI:] is_a: CHEBI:33494 ! nucleosidyl group [Term] id: CHEBI:27244 name: 5'-uridylyl group synonym: "5'-uridylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N2O8P" RELATED FORMULA [ChEBI:] synonym: "uridylyl group" RELATED [ChEBI:] is_a: CHEBI:25613 ! nucleotidyl group [Term] id: CHEBI:27247 name: urocanate def: "An imidazolyl carboxylic acid anion that has formula C6H5N2O2." [] synonym: "3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5N2O2/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-JETZQEQZCZ" RELATED InChIKey [ChEBI:] xref: ChEBI:C00785 "KEGG COMPOUND" is_a: CHEBI:38466 ! imidazolyl carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27248 ! urocanic acid [Term] id: CHEBI:27248 name: urocanic acid def: "An imidazolyl carboxylic acid that has formula C6H6N2O2." [] synonym: "3-(1H-imidazol-4-yl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-imidazol-4-ylacrylic acid" RELATED [ChemIDplus:] synonym: "[H]C(=C([H])c1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H6N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LOIYMIARKYCTBW-AUDIXQRPCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:8128219 "Beilstein Registry Number" xref: ChemIDplus:104-98-3 "CAS Registry Number" is_a: CHEBI:38307 ! imidazolyl carboxylic acid relationship: is_conjugate_acid_of CHEBI:27247 ! urocanate [Term] id: CHEBI:27252 name: uronic acid def: "Uronic acids are monocarboxylic acids formally derived by oxidation to a carboxy group of the terminal -CH2OH group of aldoses." [] synonym: "uronic acid" EXACT [ChEBI:] synonym: "uronic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:27253 name: uronoglycosphingolipid is_a: CHEBI:36526 ! acidic glycosphingolipid [Term] id: CHEBI:27258 name: uroporphyrinogen synonym: "C40H44N4O16" RELATED FORMULA [ChEBI:] synonym: "uroporphyrinogens" RELATED [ChEBI:] is_a: CHEBI:36321 ! porphyrinogens is_a: CHEBI:51705 ! octacarboxylic acid [Term] id: CHEBI:27259 name: uroporphyrin is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:27261 name: vaccenoyl group synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50499 ! octadecenoyl group relationship: is_substituent_group_from CHEBI:36023 ! vaccenic acid [Term] id: CHEBI:27262 name: valeraldehyde is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:27265 name: valeryl group synonym: "C5H9O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]3-CO-" RELATED [IUPAC:] synonym: "pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "valeryl" RELATED [CBN:] synonym: "Vl" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:17418 ! valeric acid [Term] id: CHEBI:27266 name: valine alt_id: CHEBI:109269 def: "A branched chain amino acid that has formula C5H11NO2." [] synonym: "2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Hval" RELATED [IUPAC:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-QDQILVOLCH" RELATED InChIKey [ChEBI:] synonym: "Valin" RELATED [ChEBI:] synonym: "valina" RELATED [ChEBI:] synonym: "valine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:506689 "Beilstein Registry Number" xref: ChemIDplus:516-06-3 "CAS Registry Number" xref: Gmelin:49877 "Gmelin Registry Number" xref: NIST Chemistry WebBook:516-06-3 "CAS Registry Number" is_a: CHEBI:22918 ! branched chain amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:30353 ! isopropyl group relationship: is_conjugate_acid_of CHEBI:32859 ! valinate relationship: is_conjugate_base_of CHEBI:32860 ! valinium [Term] id: CHEBI:27267 name: valine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:27268 name: valino group synonym: "(1-carboxy-2-methylpropyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "valino" RELATED [ChEBI:] is_a: CHEBI:22332 ! alkylamino group relationship: is_substituent_group_from CHEBI:27266 ! valine [Term] id: CHEBI:27273 name: vanadic acid alt_id: CHEBI:179731 def: "A transition element oxoacid that has formula H3O4V." [] synonym: "[H]O[V](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[VO(OH)3]" RELATED [IUPAC:] synonym: "H3O4V" RELATED FORMULA [ChEBI:] synonym: "H3VO4" RELATED [IUPAC:] synonym: "InChI=1/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3/f3HO.O.V/h3*1h;;/q3*-1;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WQEVDHBJGNOKKO-CNBRFSQHCE" RELATED InChIKey [ChEBI:] synonym: "trihydrogen(tetraoxidovanadate)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidovanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "Vanadiumsaeure" RELATED [ChEBI:] xref: Gmelin:82029 "Gmelin Registry Number" is_a: CHEBI:35166 ! vanadium coordination entity is_a: CHEBI:36265 ! transition element oxoacid relationship: is_conjugate_acid_of CHEBI:35169 ! dihydrogenvanadate [Term] id: CHEBI:27275 name: vanadium molecular entity synonym: "vanadium compounds" RELATED [ChEBI:] synonym: "vanadium molecular entities" RELATED [ChEBI:] synonym: "vanadium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33746 ! vanadium group molecular entity relationship: has_part CHEBI:27698 ! vanadium atom [Term] id: CHEBI:27283 name: very long-chain fatty acid def: "Any aliphatic monocarboxylic acid with a chain length greater than C18." [] synonym: "higher fatty acid" RELATED [ChEBI:] synonym: "very long-chain fatty acids" RELATED [ChEBI:] synonym: "VLCFA" RELATED [ChEBI:] synonym: "VLCFAs" RELATED [ChEBI:] xref: LIPID MAPS:LMFA01010025 "LIPID MAPS instance" is_a: CHEBI:15904 ! long-chain fatty acid [Term] id: CHEBI:27288 name: vinca alkaloid def: "A group of indole-indoline dimers which are alkaloids obtained from the Vinca genus of plants." [] synonym: "vinca alkaloid" EXACT [ChEBI:] synonym: "vinca alkaloids" RELATED [ChEBI:] synonym: "vincaleukoblastines" RELATED [ChEBI:] is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:27292 name: vinyl carbamate def: "A carbamate ester that has formula C3H5NO2." [] synonym: "C3H5NO2" RELATED FORMULA [ChEBI:] synonym: "carbamic acid, vinyl ester" RELATED [ChemIDplus:] synonym: "ethenyl carbamate" RELATED [ChemIDplus:] synonym: "InChI=1/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVLANIHJQRZTPY-LGEMBHMGCE" RELATED InChIKey [ChEBI:] synonym: "NC(=O)OC=C" RELATED SMILES [ChEBI:] synonym: "vinyl carbamate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15805-73-9 "CAS Registry Number" xref: ChemIDplus:1921122 "Beilstein Registry Number" is_a: CHEBI:23003 ! carbamate ester [Term] id: CHEBI:27295 name: violaxanthin is_a: CHEBI:35307 ! epoxycarotenol [Term] id: CHEBI:27300 name: vitamin D def: "Vitamin D is a group of fat-soluble prohormones, which can be obtained from sun exposure, food and supplements. Vitamin D is biologically inactive and converted to the biologically active calcicitriol via double hydroxilation in the body." [] is_a: CHEBI:36853 ! hydroxy seco-steroid relationship: has_role CHEBI:33229 ! vitamin [Term] id: CHEBI:27306 name: vitamin B6 synonym: "vitamin B-6" RELATED [JCBN:] synonym: "Vitamin B6" EXACT [ChEBI:] synonym: "vitamina B6" RELATED [ChEBI:] synonym: "vitamine B6" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines relationship: has_role CHEBI:27314 ! water-soluble vitamin [Term] id: CHEBI:27311 name: volatile oils is_a: CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:27314 name: water-soluble vitamin synonym: "wasserloesliche Vitamine" RELATED [ChEBI:] synonym: "water-soluble vitamins" RELATED [ChEBI:] is_a: CHEBI:33229 ! vitamin [Term] id: CHEBI:27323 name: xanthommatins is_a: CHEBI:25690 ! ommatin is_a: CHEBI:39252 ! pyridophenoxazine [Term] id: CHEBI:27325 name: xanthophyll def: "A subclass of carotenoids consisting of the oxygenated carotenes." [] synonym: "xanthophylls" EXACT IUPAC_NAME [IUPAC:] synonym: "xanthophylls" RELATED [ChEBI:] is_a: CHEBI:23044 ! carotenoid [Term] id: CHEBI:27329 name: xanthosine phosphate synonym: "xanthosine phosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:27334 name: xenobiotic organic ethers is_a: CHEBI:35703 ! xenobiotic [Term] id: CHEBI:27337 name: xylaric acid is_a: CHEBI:25896 ! pentaric acid relationship: is_conjugate_acid_of CHEBI:35395 ! xylarate(1-) [Term] id: CHEBI:27338 name: xylene synonym: "C8H10" RELATED FORMULA [ChEBI:] synonym: "dimethylbenzene" RELATED [IUPAC:] synonym: "Dimethylbenzol" RELATED [ChEBI:] synonym: "methyl toluene" RELATED [ChemIDplus:] synonym: "methyltoluene" RELATED [ChemIDplus:] synonym: "xileno" RELATED [ChEBI:] synonym: "xilenos" RELATED [ChEBI:] synonym: "xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "xylene" EXACT [ChEBI:] synonym: "xylenes" RELATED [ChemIDplus:] synonym: "Xylol" RELATED [ChemIDplus:] synonym: "Xylole" RELATED [ChemIDplus:] xref: ChemIDplus:1330-20-7 "CAS Registry Number" is_a: CHEBI:38975 ! methylbenzene [Term] id: CHEBI:27341 name: xylitol phosphate synonym: "xylitol phosphate" EXACT [ChEBI:] synonym: "xylitol phosphates" RELATED [ChEBI:] is_a: CHEBI:25898 ! pentitol phosphate [Term] id: CHEBI:27343 name: xylogalacturonan is_a: CHEBI:24174 ! galacturonan [Term] id: CHEBI:27344 name: xyloglucans is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:27345 name: xylonate synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "xylonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27346 ! xylonates relationship: is_conjugate_base_of CHEBI:33828 ! xylonic acid [Term] id: CHEBI:27346 name: xylonates is_a: CHEBI:33761 ! pentonate [Term] id: CHEBI:27347 name: xylonolactone synonym: "xylonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:27349 name: xylose phosphate synonym: "xylose phosphate" EXACT [ChEBI:] synonym: "xylose phosphates" RELATED [ChEBI:] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:27350 name: xyloside synonym: "xyloside" EXACT [ChEBI:] synonym: "xylosides" RELATED [ChEBI:] is_a: CHEBI:35312 ! pentoside [Term] id: CHEBI:27351 name: xylosylgalactoside synonym: "xylosylgalactoside" EXACT [ChEBI:] synonym: "xylosylgalactosides" RELATED [ChEBI:] is_a: CHEBI:19946 ! xylosylglycoside [Term] id: CHEBI:27352 name: xylosylglucoside synonym: "xylosylglucoside" EXACT [ChEBI:] synonym: "xylosylglucosides" RELATED [ChEBI:] is_a: CHEBI:19946 ! xylosylglycoside [Term] id: CHEBI:27353 name: xylulose synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33957 ! xyluloses [Term] id: CHEBI:27354 name: xylulose 5-phosphate synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27355 ! xylulose phosphate relationship: has_functional_parent CHEBI:27353 ! xylulose [Term] id: CHEBI:27355 name: xylulose phosphate synonym: "xylulose phosphate" EXACT [ChEBI:] synonym: "xylulose phosphates" RELATED [ChEBI:] is_a: CHEBI:24976 ! ketopentose phosphate [Term] id: CHEBI:273574 name: O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester alt_id: CHEBI:45902 def: "The O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester." [] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C" RELATED SMILES [ChEBI:] synonym: "C16H22NO5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJTKWTJTOSZMKO-QDJCKNIUDF" RELATED InChIKey [ChEBI:] synonym: "methyl (1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7443069 "Beilstein Registry Number" xref: CiteXplore:16472740 "PubMed citation" xref: PDB:2AJX "PDB" is_a: CHEBI:37332 ! tropane alkaloid relationship: has_functional_parent CHEBI:31529 ! ecgonine methyl ester relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:27358 name: yohimban alkaloid is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:27362 name: zeta-carotene def: "An acyclic carotene that has formula C40H60." [] synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: ChEBI:C05430 "KEGG COMPOUND" is_a: CHEBI:35162 ! acyclic carotene [Term] id: CHEBI:27363 name: zinc atom def: "A zinc group element atom that has formula Zn." [] synonym: "30Zn" RELATED [IUPAC:] synonym: "[Zn]" RELATED SMILES [ChEBI:] synonym: "cinc" RELATED [ChEBI:] synonym: "InChI=1/Zn" RELATED InChI [ChEBI:] synonym: "InChIKey=HCHKCACWOHOZIP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc" RELATED [ChEBI:] synonym: "zincum" RELATED [ChEBI:] synonym: "Zink" RELATED [ChEBI:] synonym: "Zn" RELATED [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] xref: ChEBI:C00038 "KEGG COMPOUND" xref: ChemIDplus:7440-66-6 "CAS Registry Number" xref: Gmelin:16321 "Gmelin Registry Number" xref: WebElements:Zn "WebElements" is_a: CHEBI:33340 ! zinc group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27364 name: zinc molecular entity synonym: "zinc compounds" RELATED [ChEBI:] synonym: "zinc molecular entities" RELATED [ChEBI:] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:27363 ! zinc atom [Term] id: CHEBI:27365 name: zinc ion synonym: "zinc ion" EXACT [ChEBI:] synonym: "zinc ions" RELATED [ChEBI:] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:37253 ! elemental zinc [Term] id: CHEBI:27369 name: zwitterion def: "A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer)." [] synonym: "compose zwitterionique" RELATED [IUPAC:] synonym: "compuestos zwitterionicos" RELATED [IUPAC:] synonym: "zwitterion" EXACT IUPAC_NAME [IUPAC:] synonym: "zwitteriones" RELATED [IUPAC:] synonym: "zwitterionic compounds" RELATED [IUPAC:] synonym: "zwitterions" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51151 ! dipolar compound [Term] id: CHEBI:27371 name: (+)-quercitol alt_id: CHEBI:18454 alt_id: CHEBI:45 def: "A cyclitol that has formula C6H12O5." [] synonym: "(+)-Quercitol" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-1,3,4/2,5-cyclohexanepentol" RELATED [CBN:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-chiro-Inositol, 2-deoxy-" RELATED [ChemIDplus:] synonym: "d-Quercitol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMPKVMRTXBRHRB-MBMOQRBOBL" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Quercitol" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:488-73-3 "CAS Registry Number" xref: KEGG COMPOUND:488-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C08258 "KEGG COMPOUND" xref: NIST Chemistry WebBook:488-73-3 "CAS Registry Number" is_a: CHEBI:23451 ! cyclitol [Term] id: CHEBI:27372 name: 1D-chiro-inositol alt_id: CHEBI:19183 alt_id: CHEBI:4200 alt_id: CHEBI:52772 def: "Belonging to the inositol family of compounds, D-chiro-inositol (DCI) is an isomer of glucose. It is an important secondary messenger in insulin signal transduction." [] synonym: "(+)-Inositol" RELATED [KEGG COMPOUND:] synonym: "(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "1D-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "cis-1,2,4-trans-3,5,6-Cyclohexanehexol" RELATED [SUBMITTER:] synonym: "D-Inositol" RELATED [KEGG COMPOUND:] synonym: "DCI" RELATED [SUBMITTER:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-LKPKBOIGBG" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06150 "KEGG COMPOUND" is_a: CHEBI:23098 ! chiro-inositol relationship: is_enantiomer_of CHEBI:27374 ! 1L-chiro-inositol [Term] id: CHEBI:27373 name: pantothenol alt_id: CHEBI:25849 alt_id: CHEBI:7917 def: "An amino alcohol that has formula C9H19NO4." [] synonym: "(+)-Panthenol" RELATED [KEGG COMPOUND:] synonym: "(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" RELATED [KEGG COMPOUND:] synonym: "2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" RELATED [KEGG COMPOUND:] synonym: "Bepanthen" RELATED [KEGG COMPOUND:] synonym: "Bepanthene" RELATED [KEGG COMPOUND:] synonym: "Bepantol" RELATED [KEGG COMPOUND:] synonym: "C9H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCCO" RELATED SMILES [ChEBI:] synonym: "Cozyme" RELATED [KEGG COMPOUND:] synonym: "D(+)-Panthenol" RELATED [KEGG COMPOUND:] synonym: "D(+)-Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide" RELATED [KEGG COMPOUND:] synonym: "D-P-A Injection" RELATED [KEGG COMPOUND:] synonym: "D-Panthenol" RELATED [KEGG COMPOUND:] synonym: "d-Pantothenol" RELATED [KEGG COMPOUND:] synonym: "d-Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "dexpanthenol" RELATED INN [ChemIDplus:] synonym: "Dexpanthenol" RELATED [KEGG COMPOUND:] synonym: "Ilopan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Ilopan" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPLKNRPJHDVJA-OXBADOFXDO" RELATED InChIKey [ChEBI:] synonym: "Motilyn" RELATED [KEGG COMPOUND:] synonym: "N-Pantoyl-propanolamine" RELATED [KEGG COMPOUND:] synonym: "Panadon" RELATED [KEGG COMPOUND:] synonym: "Panthenol" RELATED [KEGG COMPOUND:] synonym: "Panthoderm" RELATED [KEGG COMPOUND:] synonym: "Pantol" RELATED [KEGG COMPOUND:] synonym: "Pantothenol" EXACT [KEGG COMPOUND:] synonym: "Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Provitamin B" RELATED [KEGG COMPOUND:] synonym: "Synapan" RELATED [KEGG COMPOUND:] synonym: "Thenalton" RELATED [KEGG COMPOUND:] synonym: "Zentinic" RELATED [KEGG COMPOUND:] xref: Beilstein:1724947 "Beilstein Registry Number" xref: KEGG COMPOUND:81-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C05944 "KEGG COMPOUND" xref: KEGG DRUG:D00193 "KEGG DRUG" xref: Patent:CH227706 "Patent" xref: Patent:GB582156 "Patent" xref: Patent:US2413077 "Patent" is_a: CHEBI:22478 ! amino alcohol is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_role CHEBI:38323 ! cholinergic drug relationship: has_role CHEBI:50188 ! provitamin [Term] id: CHEBI:27374 name: 1L-chiro-inositol alt_id: CHEBI:19206 alt_id: CHEBI:6254 def: "A chiro-inositol that has formula C6H12O6." [] synonym: "(-)-Inositol" RELATED [KEGG COMPOUND:] synonym: "(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "1L-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-SHFUYGGZBM" RELATED InChIKey [ChEBI:] synonym: "L-Inositol" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:551-72-4 "CAS Registry Number" xref: KEGG COMPOUND:551-72-4 "CAS Registry Number" xref: KEGG COMPOUND:C06151 "KEGG COMPOUND" is_a: CHEBI:23098 ! chiro-inositol relationship: is_enantiomer_of CHEBI:27372 ! 1D-chiro-inositol [Term] id: CHEBI:27375 name: vincaleukoblastine alt_id: CHEBI:128853 alt_id: CHEBI:27287 alt_id: CHEBI:46447 alt_id: CHEBI:9983 def: "A vinca alkaloid that has formula C46H58N4O9." [] synonym: "(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE" RELATED [PDBeChem:] synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C46H58N4O9" RELATED FORMULA [ChEBI:] synonym: "C46H58N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXLYSJRDGCGARV-XQKSVPLYBI" RELATED InChIKey [ChEBI:] synonym: "Vinblastine" RELATED [KEGG COMPOUND:] synonym: "vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "VLB" RELATED [ChemIDplus:] xref: Beilstein:4779207 "Beilstein Registry Number" xref: ChemIDplus:865-21-4 "CAS Registry Number" xref: KEGG COMPOUND:865-21-4 "CAS Registry Number" xref: KEGG COMPOUND:C07201 "KEGG COMPOUND" xref: PDBeChem:VLB "PDBeChem" is_a: CHEBI:27288 ! vinca alkaloid is_a: CHEBI:38482 ! indole alkaloid fundamental parent [Term] id: CHEBI:27376 name: methanesulfonic acid alt_id: CHEBI:6813 def: "An alkanesulfonic acid that has formula CH4O3S." [] synonym: "CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFVFQIVMOAPDHO-QEZKKOIZCK" RELATED InChIKey [ChEBI:] synonym: "methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Methanesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "Methansulfonsaeure" RELATED [ChEBI:] synonym: "methylsulfonic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1446024 "Beilstein Registry Number" xref: ChemIDplus:75-75-2 "CAS Registry Number" xref: Gmelin:1681 "Gmelin Registry Number" xref: KEGG COMPOUND:75-75-2 "CAS Registry Number" xref: KEGG COMPOUND:C11145 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-75-2 "CAS Registry Number" is_a: CHEBI:47901 ! alkanesulfonic acid relationship: is_conjugate_acid_of CHEBI:25224 ! methanesulfonate [Term] id: CHEBI:27377 name: Unsym-bis(4'-chlorophenyl)ethylene alt_id: CHEBI:27209 alt_id: CHEBI:9880 is_a: CHEBI:23155 ! chlorophenylethylene [Term] id: CHEBI:27379 name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:1693 alt_id: CHEBI:20214 def: "A cholestanoyl-CoA that has formula C48H78N7O21P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H78N7O21P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,65-66,68,70H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AWLXQJGPNLCTLM-PAUFFGQEDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05467 "KEGG COMPOUND" is_a: CHEBI:23197 ! cholestanoyl-CoA relationship: is_conjugate_acid_of CHEBI:58507 ! 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) [Term] id: CHEBI:27380 name: (1->6)-beta-D-glucan alt_id: CHEBI:18950 alt_id: CHEBI:560 def: "A beta-D-glucan that has formula C18H32O16." [] synonym: "(1->6)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-beta-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBJQEBRMDXPWNX-CFCQXFMMBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02493 "KEGG COMPOUND" is_a: CHEBI:28793 ! beta-D-glucan [Term] id: CHEBI:27381 name: 2,2',3-trihydroxydiphenyl ether alt_id: CHEBI:19277 alt_id: CHEBI:853 def: "Diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups." [] synonym: "2,2',3-Trihydroxydiphenylether" RELATED [KEGG COMPOUND:] synonym: "2,3,2'-trihydroxydiphenyl ether" RELATED [ChEBI:] synonym: "3-(2-hydroxyphenoxy)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-hydroxyphenoxy)catechol" RELATED [ChEBI:] synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEAZDMSYJLCYDK-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1Oc1cccc(O)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:11058912 "Beilstein Registry Number" xref: ChEBI:c0429 "UM-BBD compID" xref: ChemIDplus:128292-53-5 "CAS Registry Number" xref: KEGG COMPOUND:C07733 "KEGG COMPOUND" is_a: CHEBI:33566 ! catechols is_a: CHEBI:33853 ! phenols is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:27382 name: 2-thienylacetonitrile alt_id: CHEBI:26950 alt_id: CHEBI:9541 relationship: has_functional_parent CHEBI:38472 ! acetonitrile [Term] id: CHEBI:27383 name: beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21175 alt_id: CHEBI:5244 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36640 ! glycoheptaosylceramide [Term] id: CHEBI:27384 name: 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid alt_id: CHEBI:11730 alt_id: CHEBI:1886 alt_id: CHEBI:20430 alt_id: CHEBI:20431 def: "An imidazol-4-one having a 2-carboxyethyl substituent at the 5-position." [] synonym: "3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoic acid" RELATED [UniProt:] synonym: "4,5-Dihydro-4-oxo-5-imidazolepropanoate" RELATED [KEGG COMPOUND:] synonym: "4,5-Dihydro-5-oxo-1H-imidazole-4-propanoic acid" RELATED [ChemIDplus:] synonym: "4-Imidazolone-5-propanoate" RELATED [KEGG COMPOUND:] synonym: "4-Imidazolone-5-propionic acid" RELATED [KEGG COMPOUND:] synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imidazol-4-one-5-propionic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEXMLHKQVUFYME-AUDIXQRPCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC1NC=NC1=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:17340-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C03680 "KEGG COMPOUND" is_a: CHEBI:20432 ! imidazolone is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:57255 ! 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide [Term] id: CHEBI:27385 name: tetrachloromethane alt_id: CHEBI:167811 alt_id: CHEBI:23015 alt_id: CHEBI:3400 def: "A chloromethane that has formula CCl4." [] synonym: "Carbon tetrachloride" RELATED [KEGG COMPOUND:] synonym: "CCl4" RELATED [IUPAC:] synonym: "CCl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=VZGDMQKNWNREIO-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Kohlenstofftetrachlorid" RELATED [ChEBI:] synonym: "Tetra" RELATED [ChEBI:] synonym: "tetrachloridocarbon" RELATED [IUPAC:] synonym: "Tetrachlorkohlenstoff" RELATED [ChEBI:] synonym: "Tetrachlormethan" RELATED [NIST Chemistry WebBook:] synonym: "tetrachloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrachloromethane" EXACT [KEGG COMPOUND:] xref: Beilstein:1098295 "Beilstein Registry Number" xref: ChemIDplus:56-23-5 "CAS Registry Number" xref: Gmelin:2347 "Gmelin Registry Number" xref: KEGG COMPOUND:56-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C07561 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-23-5 "CAS Registry Number" xref: UM-BBD:c0486 "UM-BBD compID" is_a: CHEBI:23148 ! chloromethanes is_a: CHEBI:39226 ! chlorocarbon [Term] id: CHEBI:27386 name: cinnamic acid alt_id: CHEBI:23250 alt_id: CHEBI:3710 def: "A styrene that has formula C9H8O2." [] synonym: "3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "benzenepropenoic acid" RELATED [ChemIDplus:] synonym: "benzylideneacetic acid" RELATED [ChemIDplus:] synonym: "beta-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cinnamic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-KZFATGLACE" RELATED InChIKey [ChEBI:] synonym: "phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Zimtsaeure" RELATED [ChEBI:] xref: Beilstein:507757 "Beilstein Registry Number" xref: ChemIDplus:621-82-9 "CAS Registry Number" xref: Gmelin:328659 "Gmelin Registry Number" xref: KEGG COMPOUND:621-82-9 "CAS Registry Number" xref: KEGG COMPOUND:C10438 "KEGG COMPOUND" xref: NIST Chemistry WebBook:621-82-9 "CAS Registry Number" is_a: CHEBI:23252 ! cinnamic acids is_a: CHEBI:26799 ! styrenes relationship: is_conjugate_acid_of CHEBI:23248 ! cinnamate [Term] id: CHEBI:27387 name: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-D-glucose alt_id: CHEBI:20942 alt_id: CHEBI:4129 is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:27388 name: benzoylacetyl-CoA alt_id: CHEBI:22732 alt_id: CHEBI:3037 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoyl acetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Benzoyl acetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Benzoyl acetyl-CoenzymeA" RELATED [UM-BBD:] synonym: "C30H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NHDPIYICCBKNNJ-NWTFFERCDT" RELATED InChIKey [ChEBI:] xref: ChEBI:c0268 "UM-BBD compID" xref: KEGG COMPOUND:C07118 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:27389 name: 3-aminoisobutyric acid alt_id: CHEBI:18712 alt_id: CHEBI:19959 alt_id: CHEBI:359 synonym: "2-(aminomethyl)propionic acid" RELATED [ChemIDplus:] synonym: "3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminoisobutyric acid" EXACT [ChemIDplus:] synonym: "BAIB" RELATED [ChEBI:] synonym: "beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC(CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-BRMMOCHJCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1720958 "Beilstein Registry Number" xref: Beilstein:1745458 "Beilstein Registry Number" xref: ChemIDplus:10569-72-9 "CAS Registry Number" xref: ChemIDplus:144-90-1 "CAS Registry Number" xref: Gmelin:1520758 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:16135 ! isobutyric acid relationship: is_conjugate_acid_of CHEBI:49096 ! 3-aminoisobutyrate [Term] id: CHEBI:2739 name: anisotropine methylbromide def: "An azabicycloalkane that has formula C17H32NO2.Br." [] synonym: "8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Methyl-3-(2-propylpentanoyloxy)tropinium bromide" RELATED [ChemIDplus:] synonym: "8-Methyltropinium bromide 2-propylpentanoate" RELATED [ChemIDplus:] synonym: "8-Methyltropinium bromide 2-propylvalerate" RELATED [ChemIDplus:] synonym: "[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C" RELATED SMILES [ChEBI:] synonym: "Anisotropine methobromide" RELATED [ChemIDplus:] synonym: "Anisotropine methylbromide" EXACT [KEGG COMPOUND:] synonym: "C17H32NO2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "endo-8,8-Dimethyl-3-((1-oxo-2-propylpentyl)oxy)-8-azoniabicyclo(3.2.1)octane bromide" RELATED [ChEBI:] synonym: "InChI=1/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/fC17H32NO2.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSFKGMJOKUZAJM-XMWWQHADCG" RELATED InChIKey [ChEBI:] synonym: "methylbromure d'octatropine" RELATED INN [WHO MedNet:] synonym: "Methyloctatropine bromide" RELATED [KEGG COMPOUND:] synonym: "metilbromuro de octatropina" RELATED INN [WHO MedNet:] synonym: "octatropine methylbromide" RELATED INN [WHO MedNet:] synonym: "octatropini methylbromidum" RELATED INN [WHO MedNet:] xref: Beilstein:4059741 "Beilstein Registry Number" xref: ChemIDplus:80-50-2 "CAS Registry Number" xref: DrugBank:DB00517 "DrugBank" xref: KEGG COMPOUND:C06830 "KEGG COMPOUND" xref: KEGG DRUG:D00232 "KEGG DRUG" xref: Patent:US2962499 "Patent" is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:48369 ! organic bromide salt relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:27390 name: omega-Aminoaldehyde alt_id: CHEBI:10612 alt_id: CHEBI:25687 is_a: CHEBI:22492 ! amino aldehyde [Term] id: CHEBI:27391 name: 1-pyrroline-3-hydroxy-5-carboxylic acid alt_id: CHEBI:21186 def: "A 1-pyrrolinecarboxylic acid that has formula C5H7NO3." [] synonym: "4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-FZOZFQFYCA" RELATED InChIKey [ChEBI:] synonym: "OC1CC(N=C1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:121071 "Beilstein Registry Number" xref: ChEBI:C04281 "KEGG COMPOUND" is_a: CHEBI:19098 ! 1-pyrrolinecarboxylic acid relationship: is_conjugate_acid_of CHEBI:58509 ! 1-pyrroline-3-hydroxy-5-carboxylate [Term] id: CHEBI:27392 name: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine alt_id: CHEBI:22095 alt_id: CHEBI:9807 synonym: "C29H51N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1/f/h31,41,43H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFPNNOXCEDQJQS-IRVJGUHNDH" RELATED InChIKey [ChEBI:] synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-{3-[2-amino-2-deoxy-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06022 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 ! UDP-D-glucosamine [Term] id: CHEBI:27393 name: 3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA alt_id: CHEBI:1705 alt_id: CHEBI:20230 def: "A cholestenoyl-CoA that has formula C48H78N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H78N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,63-64,66,68H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SEBZZAWTQNNGPK-DIJYDOLCDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05447 "KEGG COMPOUND" is_a: CHEBI:23203 ! cholestenoyl-CoA [Term] id: CHEBI:27394 name: D-erythro-3-methylmalic acid alt_id: CHEBI:20924 alt_id: CHEBI:4271 alt_id: CHEBI:478557 def: "An erythro-3-methylmalic acid that has formula C5H8O5." [] synonym: "(2R,3S)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-3-methylmalic acid" RELATED [UniProt:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-erythro-3-Methylmalate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-YQQCOYHSDF" RELATED InChIKey [ChEBI:] xref: Beilstein:2413502 "Beilstein Registry Number" xref: KEGG COMPOUND:C06032 "KEGG COMPOUND" is_a: CHEBI:23948 ! erythro-3-methylmalic acid relationship: is_conjugate_acid_of CHEBI:58511 ! D-erythro-3-methylmalate(2-) relationship: is_enantiomer_of CHEBI:50787 ! L-erythro-3-methylmalic acid [Term] id: CHEBI:27395 name: 1,2,6-tris-O-galloyl-beta-D-glucose alt_id: CHEBI:18976 alt_id: CHEBI:562871 alt_id: CHEBI:565715 alt_id: CHEBI:584791 alt_id: CHEBI:610487 alt_id: CHEBI:649 def: "A galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions." [] synonym: "1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O,2-O,6-O-Trigalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C27H24O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLENXGNWVNSBQG-VFTFQOQOBG" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4228809 "Beilstein Registry Number" xref: KEGG COMPOUND:79886-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C04360 "KEGG COMPOUND" is_a: CHEBI:24183 ! galloyl beta-D-glucose relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose relationship: has_functional_parent CHEBI:30778 ! gallic acid [Term] id: CHEBI:27396 name: 3-Acetyl-6-methoxybenzaldehyde alt_id: CHEBI:1443 alt_id: CHEBI:19953 is_a: CHEBI:22698 ! benzaldehydes [Term] id: CHEBI:27397 name: cis-3-Chloroacrylic acid alt_id: CHEBI:10474 alt_id: CHEBI:23290 is_a: CHEBI:19982 ! 3-chloroacrylic acid [Term] id: CHEBI:27398 name: imidazole-4-acetaldehyde alt_id: CHEBI:24775 alt_id: CHEBI:5874 def: "An imidazolylacetaldehyde that has formula C5H6N2O." [] synonym: "1H-imidazol-4-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Imidazole-4-acetaldehyde" RELATED [ChemIDplus:] synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imidazole acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Imidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MQSRGWNVEZRLDK-BRMMOCHJCA" RELATED InChIKey [ChEBI:] synonym: "O=CCc1c[nH]cn1" RELATED SMILES [ChEBI:] xref: ChemIDplus:645-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C05130 "KEGG COMPOUND" is_a: CHEBI:24779 ! imidazolylacetaldehyde [Term] id: CHEBI:27399 name: deisopropylatrazine alt_id: CHEBI:23597 alt_id: CHEBI:4374 def: "A chloro-1,3,5-triazine that has formula C5H8ClN5." [] synonym: "2-amino-4-chloro-6-(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "2-amino-4-chloro-6-ethylamino-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4-amino-6-ethylamino-s-triazine" RELATED [ChemIDplus:] synonym: "6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deisopropylatrazine" RELATED [ChemIDplus:] synonym: "amino-2-chloro-6-ethylamino-s-triazine" RELATED [UM-BBD:] synonym: "C5H8ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "Deisopropylatrazine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)/f/h8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVENSCMCQBJAKW-XLKFYZMLCU" RELATED InChIKey [ChEBI:] xref: Beilstein:8150 "Beilstein Registry Number" xref: ChemIDplus:1007-28-9 "CAS Registry Number" xref: KEGG COMPOUND:1007-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C06556 "KEGG COMPOUND" xref: UM-BBD:c0166 "UM-BBD compID" is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine relationship: has_functional_parent CHEBI:27726 ! 6-chloro-1,3,5-triazine-2,4-diamine [Term] id: CHEBI:27400 name: glycyphyllin alt_id: CHEBI:24414 alt_id: CHEBI:5506 def: "An alpha-L-rhamnoside that has formula C21H24O9." [] synonym: "1-(2,4-dihydroxy-6-alpha-L-rhamnopyranosyloxyphenyl)-3-(4-hydroxyphenyl)propan-1-one" RELATED [ChEBI:] synonym: "3,5-dihydroxy-2-[3-(4-methylphenyl)propanoyl]phenyl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Glycyphyllin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLLUYNRFPAMGQR-PPNXFBDMBU" RELATED InChIKey [ChEBI:] synonym: "Phloretin 2'-O-rhamnoside" RELATED [KEGG COMPOUND:] xref: Beilstein:99674 "Beilstein Registry Number" xref: KEGG COMPOUND:19253-17-9 "CAS Registry Number" xref: KEGG COMPOUND:C09754 "KEGG COMPOUND" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:17276 ! phloretin [Term] id: CHEBI:27401 name: 3-oxopentanoic acid alt_id: CHEBI:1648 def: "An oxopentanoic acid that has formula C5H8O3." [] synonym: "3-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "3-oxovaleric acid" RELATED [ChEBI:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHSUFDYFOHSYHI-QDQILVOLCI" RELATED InChIKey [ChEBI:] xref: Beilstein:1748703 "Beilstein Registry Number" xref: KEGG COMPOUND:C02233 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060005 "LIPID MAPS instance" is_a: CHEBI:25799 ! oxopentanoic acid is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:20177 ! 3-oxopentanoate [Term] id: CHEBI:27402 name: (S)-3-hydroxypalmitoyl-CoA alt_id: CHEBI:18752 alt_id: CHEBI:397 synonym: "(S)-3-Hydroxyhexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-hydroxyhexadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxypalmitoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H66N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32-,36+/m0/s1/f/h39-40,51-52,54,56H,38H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DEHLMTDDPWDRDR-SBKQXRHFDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05258 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15525 ! palmitoyl-CoA relationship: has_functional_parent CHEBI:37250 ! (S)-3-hydroxypalmitic acid [Term] id: CHEBI:27403 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:1701 alt_id: CHEBI:20225 def: "A cholestanoyl-CoA that has formula C48H80N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H80N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SZBMUAIJWNJARR-NDGGYZCKDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05448 "KEGG COMPOUND" is_a: CHEBI:23197 ! cholestanoyl-CoA relationship: has_functional_parent CHEBI:48736 ! 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid [Term] id: CHEBI:27404 name: 5,6-dihydroxyindole alt_id: CHEBI:2002 alt_id: CHEBI:20514 alt_id: CHEBI:248466 alt_id: CHEBI:39961 def: "A dihydroxyindole that has formula C8H7NO2." [] synonym: "1H-indole-5,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dihydroxyindole" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DHI" RELATED [KEGG COMPOUND:] synonym: "Dopamine lutine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNZYJXNUURYCH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2cc[nH]c2cc1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:3131-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C05578 "KEGG COMPOUND" is_a: CHEBI:23781 ! dihydroxyindole [Term] id: CHEBI:27405 name: streptidine alt_id: CHEBI:26781 alt_id: CHEBI:9280 synonym: "1,1'-(2,4,5,6-Tetrahydroxy-1,3-cyclohexylene)diguanidine" RELATED [ChemIDplus:] synonym: "1,1'-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diguanidino-2,4,5,6-cyclohexanetetrol" RELATED [ChEBI:] synonym: "C8H18N6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-/f/h9,11,13-14H,10,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MSXMXWJPFIDEMT-XKRAKYITDO" RELATED InChIKey [ChEBI:] synonym: "N,N'''-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-diamidinostreptamine" RELATED [ChEBI:] synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Streptamine, N,N'-bis(aminoiminomethyl)-" RELATED [ChemIDplus:] synonym: "Streptidine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:85-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00837 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:27406 name: indole-5,6-quinone alt_id: CHEBI:24819 alt_id: CHEBI:5912 def: "An indoledione that has formula C8H5NO2." [] synonym: "1H-indole-5,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGVVGHJSQSLFO-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Indole-5,6-quinone" EXACT [KEGG COMPOUND:] synonym: "O=C1C=c2cc[nH]c2=CC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05579 "KEGG COMPOUND" is_a: CHEBI:24793 ! indoledione is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:27407 name: kinetin alt_id: CHEBI:10584 alt_id: CHEBI:24987 is_a: CHEBI:20706 ! 6-aminopurine is_a: CHEBI:24129 ! furans [Term] id: CHEBI:27408 name: avenacin A-1 alt_id: CHEBI:22677 alt_id: CHEBI:2935 def: "A sapogenin glycoside that has formula C55H83NO21." [] synonym: "3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO" RELATED SMILES [ChEBI:] synonym: "Avenacin A-1" EXACT [KEGG COMPOUND:] synonym: "C55H83NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYXUBXTYGFJFEH-PFTGTSLFBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:90547-90-3 "CAS Registry Number" xref: KEGG COMPOUND:C08926 "KEGG COMPOUND" is_a: CHEBI:26605 ! sapogenin glycoside relationship: has_parent_hydride CHEBI:36481 ! oleanane [Term] id: CHEBI:27409 name: manniflavanone alt_id: CHEBI:25162 alt_id: CHEBI:6685 is_a: CHEBI:25673 ! oligomeric flavanone [Term] id: CHEBI:27410 name: 1,6-dihydro-1-methyl-6-oxopyridine-3-carboxamide alt_id: CHEBI:21800 alt_id: CHEBI:7358 is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:38183 ! pyridone [Term] id: CHEBI:27411 name: 2-deoxy-D-galactose alt_id: CHEBI:1076 alt_id: CHEBI:19552 synonym: "2-Deoxy-D-galactose" EXACT [KEGG COMPOUND:] synonym: "2-deoxy-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRYALKFFQXWPIH-HSUXUTPPBD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1949-89-9 "CAS Registry Number" xref: KEGG COMPOUND:1949-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C02781 "KEGG COMPOUND" is_a: CHEBI:23622 ! deoxygalactose relationship: has_functional_parent CHEBI:12936 ! D-galactose relationship: has_functional_parent CHEBI:17118 ! aldehydo-D-galactose [Term] id: CHEBI:27412 name: gentamycin C1 alt_id: CHEBI:24209 alt_id: CHEBI:5309 def: "A gentamycin C that has formula C21H43N5O7." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-beta-L-lyxo-heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H43N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Gentamicin C1" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10+,11-,12+,13-,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEAZRRDELHUEMR-FAKARADJBL" RELATED InChIKey [ChEBI:] synonym: "O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-ribo-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] xref: ChemIDplus:25876-10-2 "CAS Registry Number" xref: KEGG COMPOUND:25876-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C07656 "KEGG COMPOUND" is_a: CHEBI:28417 ! gentamycin C [Term] id: CHEBI:27413 name: beta-aminopropionitrile alt_id: CHEBI:10351 alt_id: CHEBI:22831 def: "An aminopropionitrile that has formula C3H6N2." [] synonym: "2-cyanoethylamine" RELATED [ChemIDplus:] synonym: "3-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminopropionitrile" RELATED [NIST Chemistry WebBook:] synonym: "3-Aminopropiononitrile" RELATED [KEGG COMPOUND:] synonym: "aminopropionitrile" RELATED [ChemIDplus:] synonym: "BAPN" RELATED [ChemIDplus:] synonym: "beta-alaninenitrile" RELATED [NIST Chemistry WebBook:] synonym: "beta-aminoethyl cyanide" RELATED [EBI Industry Programme:] synonym: "beta-Aminopropionitrile" EXACT [KEGG COMPOUND:] synonym: "beta-cyanoethylamine" RELATED [ChemIDplus:] synonym: "C3H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2NCH2CH2CN" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H6N2/c4-2-1-3-5/h1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGSPXMVUFBBBMO-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "NCCC#N" RELATED SMILES [ChEBI:] xref: ChemIDplus:151-18-8 "CAS Registry Number" xref: ChemIDplus:1698848 "Beilstein Registry Number" xref: Gmelin:600476 "Gmelin Registry Number" xref: KEGG COMPOUND:151-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C05670 "KEGG COMPOUND" xref: NIST Chemistry WebBook:151-18-8 "CAS Registry Number" is_a: CHEBI:22525 ! aminopropionitrile [Term] id: CHEBI:27414 name: GlcMan9(GlcNAc)2 alt_id: CHEBI:21181 alt_id: CHEBI:5378 is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:25174 ! mannooligosaccharide [Term] id: CHEBI:27415 name: (+-)-2-(4'-isobutylphenyl)propionitrile alt_id: CHEBI:18461 alt_id: CHEBI:66 def: "A propionitrile that has formula C13H17N." [] synonym: "(+/-)-2-(4'-Isobutylphenyl)propionitrile" RELATED [KEGG COMPOUND:] synonym: "2-(4-isobutylphenyl)propanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-Isobutylphenyl)propiononitrile" RELATED [ChemIDplus:] synonym: "2-(p-isobutylphenyl)propiononitrile" RELATED [ChEBI:] synonym: "C13H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Cc1ccc(cc1)C(C)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PKQKHWNHCKNYSW-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2443826 "Beilstein Registry Number" xref: ChemIDplus:58609-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C04469 "KEGG COMPOUND" is_a: CHEBI:26307 ! propionitrile [Term] id: CHEBI:27416 name: nicotinamide hypoxanthine dinucleotide alt_id: CHEBI:25525 alt_id: CHEBI:7558 is_a: CHEBI:37007 ! nicotinamide dinucleotide [Term] id: CHEBI:27417 name: p-xylene alt_id: CHEBI:10633 alt_id: CHEBI:142880 alt_id: CHEBI:25832 alt_id: CHEBI:45248 def: "A xylene that has formula C8H10." [] synonym: "1,4-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "1,4-Dimethylbenzol" RELATED [ChEBI:] synonym: "1,4-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "4-xylene" RELATED [ChemIDplus:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=URLKBWYHVLBVBO-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "p-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "p-Methyltoluene" RELATED [KEGG COMPOUND:] synonym: "p-Xylene" EXACT [KEGG COMPOUND:] synonym: "p-Xylol" RELATED [NIST Chemistry WebBook:] synonym: "para-xylene" RELATED [NIST Chemistry WebBook:] synonym: "PARA-XYLENE" RELATED [PDBeChem:] xref: Beilstein:1901563 "Beilstein Registry Number" xref: ChemIDplus:106-42-3 "CAS Registry Number" xref: Gmelin:2697 "Gmelin Registry Number" xref: KEGG COMPOUND:106-42-3 "CAS Registry Number" xref: KEGG COMPOUND:C06756 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-42-3 "CAS Registry Number" xref: PDBeChem:PXY "PDBeChem" xref: UM-BBD:c0083 "UM-BBD compID" is_a: CHEBI:27338 ! xylene [Term] id: CHEBI:27418 name: 1,4-naphthoquinone alt_id: CHEBI:183866 alt_id: CHEBI:18938 alt_id: CHEBI:542 def: "A naphthoquinone that has formula C10H6O2." [] synonym: "1,4-dihydro-1,4-diketonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Naphthalenedione" RELATED [KEGG COMPOUND:] synonym: "1,4-Naphthoquinone" EXACT [KEGG COMPOUND:] synonym: "alpha-naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "C10H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FRASJONUBLZVQX-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "O=C1C=CC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "p-naphthoquinone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:878524 "Beilstein Registry Number" xref: ChemIDplus:130-15-4 "CAS Registry Number" xref: Gmelin:240850 "Gmelin Registry Number" xref: KEGG COMPOUND:130-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C02617 "KEGG COMPOUND" xref: NIST Chemistry WebBook:130-15-4 "CAS Registry Number" is_a: CHEBI:25481 ! naphthoquinone relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:27419 name: dehydrodeoxycoformycin alt_id: CHEBI:20812 alt_id: CHEBI:2325 is_a: CHEBI:39304 ! coformycins [Term] id: CHEBI:27420 name: Diferulic acid alt_id: CHEBI:23714 alt_id: CHEBI:4535 is_a: CHEBI:17620 ! ferulic acid [Term] id: CHEBI:27421 name: 3-Hydroxykynurenamine alt_id: CHEBI:1546 alt_id: CHEBI:20074 is_a: CHEBI:24705 ! hydroxykynurenamines [Term] id: CHEBI:27422 name: lauroyl-KDO2-lipid IV(A) alt_id: CHEBI:25015 alt_id: CHEBI:6393 is_a: CHEBI:25051 ! lipid As [Term] id: CHEBI:27423 name: D-glucosylsphinganine alt_id: CHEBI:21011 alt_id: CHEBI:4175 is_a: CHEBI:36527 ! glycosylsphingoid relationship: has_functional_parent CHEBI:16566 ! sphinganine [Term] id: CHEBI:27424 name: Peptidyl-L-lysine alt_id: CHEBI:25913 alt_id: CHEBI:8011 is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:27425 name: N-acetyl-alpha-D-glucosaminide alt_id: CHEBI:21574 alt_id: CHEBI:7164 synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*]" RELATED SMILES [ChEBI:] synonym: "N-Acetyl-alpha-D-glucosaminide" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-alpha-D-glucosaminides" RELATED [ChEBI:] xref: KEGG COMPOUND:C04019 "KEGG COMPOUND" is_a: CHEBI:28401 ! N-acetyl-D-glucosaminide [Term] id: CHEBI:27426 name: beta-L-rhamnoside alt_id: CHEBI:10425 alt_id: CHEBI:22820 synonym: "6-deoxy-beta-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Rhamnoside" EXACT [KEGG COMPOUND:] synonym: "beta-L-rhamnosides" RELATED [ChEBI:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02605 "KEGG COMPOUND" is_a: CHEBI:26547 ! rhamnoside [Term] id: CHEBI:27427 name: 5'-dehydroinosine alt_id: CHEBI:1969 alt_id: CHEBI:20495 def: "An inosine that has formula C10H10N4O5." [] synonym: "5'-Dehydroinosine" EXACT [KEGG COMPOUND:] synonym: "5'-deoxy-5'-oxoinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Oxoinosine" RELATED [KEGG COMPOUND:] synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-ol" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] synonym: "C10H10N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXDAQDIRNNXQHZ-DFVFHUBODB" RELATED InChIKey [ChEBI:] xref: Beilstein:6873403 "Beilstein Registry Number" xref: KEGG COMPOUND:C01993 "KEGG COMPOUND" is_a: CHEBI:24844 ! inosines [Term] id: CHEBI:27428 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al alt_id: CHEBI:1706 alt_id: CHEBI:20231 def: "A 26-oxo steroid that has formula C27H46O3." [] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-al" EXACT [ChEBI:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWGOKHMOJTZGBN-UGMUFZQEBW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05445 "KEGG COMPOUND" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36884 ! 26-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:27429 name: (+)-gamma-hydroxy-L-homoarginine alt_id: CHEBI:18449 alt_id: CHEBI:58 def: "A homoarginine that has formula C7H16N4O3." [] synonym: "(+)-gamma-Hydroxy-L-homoarginine" EXACT [KEGG COMPOUND:] synonym: "(2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid" RELATED [ChEBI:] synonym: "(4R)-N(6)-carbamimidoyl-4-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1/f/h9,11,13H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFBPWFODSIJGPL-HHFALHBVDH" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C[C@H](O)CCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:1616-99-5 "CAS Registry Number" xref: KEGG COMPOUND:C08286 "KEGG COMPOUND" is_a: CHEBI:24606 ! homoarginine [Term] id: CHEBI:27430 name: 7-O-methylluteone alt_id: CHEBI:12249 alt_id: CHEBI:20781 alt_id: CHEBI:2280 def: "A methoxyisoflavone that has formula C21H20O6." [] synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,2',4'-trihydroxy-7-methoxy-6-(3-methylbut-2-enyl)isoflavone" RELATED [ChEBI:] synonym: "7-O-Methylluteone" EXACT [KEGG COMPOUND:] synonym: "7-O-methylluteone" EXACT [ChEBI:] synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AZPLXDBZIQMMMT-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:122290-50-0 "CAS Registry Number" xref: Beilstein:4334565 "Beilstein Registry Number" xref: KEGG COMPOUND:C07290 "KEGG COMPOUND" is_a: CHEBI:38756 ! methoxyisoflavone relationship: has_functional_parent CHEBI:27917 ! luteone [Term] id: CHEBI:27431 name: 5-deoxykaempferol alt_id: CHEBI:2053 alt_id: CHEBI:20567 is_a: CHEBI:27116 ! trihydroxyflavone [Term] id: CHEBI:27432 name: alpha-linolenic acid alt_id: CHEBI:10298 alt_id: CHEBI:104370 alt_id: CHEBI:22462 alt_id: CHEBI:43891 def: "A linolenic acid that has formula C18H30O2." [] synonym: "(9,12,15)-linolenic acid" RELATED [CBN:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,12Z,15Z)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z,Z,Z)-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "9,12,15-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "9-cis,12-cis,15-cis-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "ALA" RELATED [ChEBI:] synonym: "all-cis-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-linolenic acid" EXACT [NIST Chemistry WebBook:] synonym: "ALPHA-LINOLENIC ACID" EXACT [PDBeChem:] synonym: "alpha-Linolenic acid" EXACT [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis,cis,cis-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(9,12,15)-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=DTOSIQBPPRVQHS-PDMBBZMKDZ" RELATED InChIKey [ChEBI:] synonym: "linolenic acid" RELATED [ChEBI:] xref: Beilstein:1727693 "Beilstein Registry Number" xref: ChemIDplus:463-40-1 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: Gmelin:57558 "Gmelin Registry Number" xref: KEGG COMPOUND:463-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C06427 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030152 "LIPID MAPS instance" xref: NIST Chemistry WebBook:463-40-1 "CAS Registry Number" xref: PDBeChem:LNL "PDBeChem" is_a: CHEBI:25048 ! linolenic acid is_a: CHEBI:25681 ! omega-3 fatty acid relationship: is_conjugate_acid_of CHEBI:32387 ! alpha-linolenate [Term] id: CHEBI:27433 name: gibberellin A53 alt_id: CHEBI:24247 alt_id: CHEBI:5349 def: "A C20-gibberellin that has formula C20H28O5." [] synonym: "(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA53" RELATED [ChEBI:] synonym: "gibberellin 53" RELATED [ChEBI:] synonym: "Gibberellin A53" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZEMYYICWZPENF-KMYCBEHMDH" RELATED InChIKey [ChEBI:] xref: Beilstein:5303959 "Beilstein Registry Number" xref: KEGG COMPOUND:51576-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C06094 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170007 "LIPID MAPS instance" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:27434 name: o-tolualdehyde alt_id: CHEBI:1197 alt_id: CHEBI:19689 def: "A tolualdehyde compound with the methyl substituent at the 4-position." [] synonym: "2-Formyltoluene" RELATED [KEGG COMPOUND:] synonym: "2-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylbenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-Tolualdehyde" RELATED [NIST Chemistry WebBook:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTFQKIATRPGRBS-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "o-Methylbenazldehyde" RELATED [ChemIDplus:] synonym: "o-Tolualdehyde" EXACT [KEGG COMPOUND:] synonym: "o-Toluic aldehyde" RELATED [KEGG COMPOUND:] synonym: "o-Toluylaldehyde" RELATED [ChemIDplus:] synonym: "o-Tolylaldehyde" RELATED [ChemIDplus:] xref: Beilstein:605841 "Beilstein Registry Number" xref: ChemIDplus:529-20-4 "CAS Registry Number" xref: Gmelin:3304 "Gmelin Registry Number" xref: KEGG COMPOUND:529-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C07214 "KEGG COMPOUND" xref: NIST Chemistry WebBook:529-20-4 "CAS Registry Number" is_a: CHEBI:27020 ! tolualdehyde [Term] id: CHEBI:27435 name: 1-methylpyrrolinium alt_id: CHEBI:19069 alt_id: CHEBI:647 synonym: "1-methyl-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-Delta(1)-pyrrolinium" RELATED [ChemIDplus:] synonym: "1-Methylpyrrolinium" EXACT [KEGG COMPOUND:] synonym: "C5H10N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1=CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDWZAOGDOVQOLD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N-methylpyrrolinium" RELATED [ChemIDplus:] xref: Beilstein:1634266 "Beilstein Registry Number" xref: ChemIDplus:16032-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C06178 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36781 ! 1-pyrrolinium [Term] id: CHEBI:27436 name: methyltestosterone alt_id: CHEBI:25344 alt_id: CHEBI:6892 relationship: has_functional_parent CHEBI:17347 ! testosterone [Term] id: CHEBI:27438 name: N-acetylneuraminic acid 9-phosphate alt_id: CHEBI:21618 alt_id: CHEBI:7215 def: "An amino sugar phosphate that has formula C11H20NO12P." [] synonym: "5-acetamido-3,5-dideoxy-9-phosphono-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-9-phosphono-D-glycero-D-galacto-2-nonulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H20NO12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1/f/h12,17,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQMNIXJSBCSNCI-UTDRIHGIDZ" RELATED InChIKey [ChEBI:] synonym: "N-Acetylneuraminate 9-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06241 "KEGG COMPOUND" is_a: CHEBI:22529 ! amino sugar phosphate relationship: has_functional_parent CHEBI:35418 ! N-acetylneuraminate [Term] id: CHEBI:27439 name: 3-deoxy-D-manno-octulosonyl-lipid IV(A) alt_id: CHEBI:1496 alt_id: CHEBI:20009 is_a: CHEBI:25051 ! lipid As [Term] id: CHEBI:27440 name: 3-methoxyanthranilic acid alt_id: CHEBI:1578 synonym: "2-amino-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(C(O)=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXOPCLUOUFQBJV-KZFATGLACG" RELATED InChIKey [ChEBI:] xref: Beilstein:1450812 "Beilstein Registry Number" xref: KEGG COMPOUND:C05831 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:20109 ! 3-methoxyanthranilate [Term] id: CHEBI:27441 name: D-prephenyl lactate alt_id: CHEBI:21069 alt_id: CHEBI:4225 def: "A carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component." [] synonym: "C13H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-1-(2-carboxy-2-oxoethyl)-4-{[(2R)-2-hydroxypropanoyl]oxy}cyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Prephenyllactate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8-,13+/m1/s1/f/h16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LNGMWZFHTXFDNM-LOUMVANYDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00994 "KEGG COMPOUND" is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:36145 ! oxo dicarboxylic acid [Term] id: CHEBI:27442 name: beta-D-fucose alt_id: CHEBI:10376 alt_id: CHEBI:22769 alt_id: CHEBI:42380 def: "A D-fucopyranose that has formula C6H12O5." [] synonym: "6-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fuc" RELATED [JCBN:] synonym: "beta-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-FUCOSE" EXACT [PDBeChem:] synonym: "beta-D-Fucose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-FPRJBGLDBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1617037 "Beilstein Registry Number" xref: KEGG COMPOUND:C02095 "KEGG COMPOUND" xref: PDBeChem:FCB "PDBeChem" is_a: CHEBI:2179 ! D-fucopyranose relationship: is_enantiomer_of CHEBI:42589 ! beta-L-fucose [Term] id: CHEBI:27443 name: 4-amino-1,2-dihydropyrimidine alt_id: CHEBI:23620 alt_id: CHEBI:4408 is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:27444 name: but-3-yn-1-ol alt_id: CHEBI:1460 alt_id: CHEBI:19969 def: "But-1-yne with one of the methyl hydrogens substituted by hydroxy." [] synonym: "1-butyn-4-ol" RELATED [NIST Chemistry WebBook:] synonym: "3-Butyn-1-ol" RELATED [KEGG COMPOUND:] synonym: "3-butynol" RELATED [NIST Chemistry WebBook:] synonym: "3-butynyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-1-butyne" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-but-1-yne" RELATED [ChEBI:] synonym: "but-3-yn-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "homopropargyl alcohol" RELATED [ChEBI:] synonym: "InChI=1/C4H6O/c1-2-3-4-5/h1,5H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTJZCIYGRUNXTP-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "OCCC#C" RELATED SMILES [ChEBI:] xref: Beilstein:773710 "Beilstein Registry Number" xref: ChemIDplus:927-74-2 "CAS Registry Number" xref: KEGG COMPOUND:927-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C06146 "KEGG COMPOUND" xref: NIST Chemistry WebBook:927-74-2 "CAS Registry Number" is_a: CHEBI:22967 ! butyn-1-ols [Term] id: CHEBI:27445 name: maltohexaose alt_id: CHEBI:25141 alt_id: CHEBI:6667 is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:27446 name: phenoxymethylpenicillin alt_id: CHEBI:124806 alt_id: CHEBI:25868 alt_id: CHEBI:417583 alt_id: CHEBI:44947 alt_id: CHEBI:7966 def: "A penicillin compound having a 6beta-(phenoxyacetyl)amino side chain." [] synonym: "(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [PDBeChem:] synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethyl-6beta-[(phenoxyacetyl)amino]penam-2alpha-carboxylic acid (PIN)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-phenoxyacetamidopenicillanic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H18N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fenospen" RELATED BRAND_NAME [ChemIDplus:] synonym: "fenoximetilpenicilina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1/f/h17,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPLBGHOLXOTWMN-JGBPDRTNDY" RELATED InChIKey [ChEBI:] synonym: "Oracillin" RELATED [ChemIDplus:] synonym: "penicillin phenoxymethyl" RELATED [ChemIDplus:] synonym: "Penicillin V" RELATED [KEGG COMPOUND:] synonym: "phenoxomethylpenicillin" RELATED [ChEBI:] synonym: "phenoxymethylenepenicillinic acid" RELATED [ChemIDplus:] synonym: "phenoxymethylpenicillin" RELATED INN [KEGG DRUG:] synonym: "phenoxymethylpenicilline" RELATED INN [ChemIDplus:] synonym: "phenoxymethylpenicillinum" RELATED INN [ChemIDplus:] synonym: "PV" RELATED [ChEBI:] synonym: "V-Cillin" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:96259 "Beilstein Registry Number" xref: ChemIDplus:87-08-1 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:14687482 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:8566082 "PubMed citation" xref: KEGG COMPOUND:87-08-1 "CAS Registry Number" xref: KEGG COMPOUND:C08126 "KEGG COMPOUND" xref: KEGG DRUG:D05411 "KEGG DRUG" xref: PDBeChem:PNV "PDBeChem" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51355 ! phenoxymethylpenicillin(1-) [Term] id: CHEBI:27447 name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester alt_id: CHEBI:18765 alt_id: CHEBI:432 is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:27448 name: lutein 5,6-epoxide alt_id: CHEBI:25085 alt_id: CHEBI:6577 def: "An epoxycarotenol that has formula C40H56O3." [] synonym: "(3R,5R,6S,3'R,6'R)-5,6-epoxy-5,6-dihydro-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLBD" RELATED InChIKey [ChEBI:] synonym: "Lutein 5,6-epoxide" EXACT [KEGG COMPOUND:] xref: Beilstein:101209 "Beilstein Registry Number" xref: KEGG COMPOUND:28368-08-3 "CAS Registry Number" xref: KEGG COMPOUND:C08602 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070275 "LIPID MAPS instance" is_a: CHEBI:35307 ! epoxycarotenol relationship: has_functional_parent CHEBI:28838 ! lutein [Term] id: CHEBI:27449 name: N-propanoylimidazole alt_id: CHEBI:21783 alt_id: CHEBI:7335 def: "An N-acylimidazole compound having propanoyl as the acyl group." [] synonym: "1-(1-Oxopropyl)-1H-imidazole" RELATED [ChemIDplus:] synonym: "1-(1H-imidazol-1-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)n1ccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GDBUORNHWAZSNU-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N-Propanoylimidazole" EXACT [KEGG COMPOUND:] synonym: "N-Propionylimidazole" RELATED [ChemIDplus:] synonym: "N-Propionylimidazole" RELATED [KEGG COMPOUND:] synonym: "Propionylimidazolide" RELATED [ChemIDplus:] xref: Beilstein:112458 "Beilstein Registry Number" xref: ChemIDplus:4122-52-5 "CAS Registry Number" xref: KEGG COMPOUND:4122-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C03007 "KEGG COMPOUND" xref: NIST Chemistry WebBook:4122-52-5 "CAS Registry Number" is_a: CHEBI:38308 ! N-acylimidazole [Term] id: CHEBI:27450 name: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid alt_id: CHEBI:1767 alt_id: CHEBI:1769 alt_id: CHEBI:20289 alt_id: CHEBI:20290 alt_id: CHEBI:28551 def: "A 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid that has formula C12H16O12." [] synonym: "4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-DVEACHNEDQ" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06118 "KEGG COMPOUND" is_a: CHEBI:35333 ! 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid [Term] id: CHEBI:27451 name: N-3,5-dichloro-4-hydroxyphenyl-1,4-benzoquinone imine alt_id: CHEBI:19396 alt_id: CHEBI:429449 alt_id: CHEBI:947 def: "1,4-benzoquinone imine having a 3,5-dichloro-4-hydroxyphenyl substituent attached to the nitrogen atom." [] synonym: "4-[(3,5-dichloro-4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWADIKARMIWNM-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] xref: Beilstein:2217210 "Beilstein Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:50193 ! quinone imine relationship: has_functional_parent CHEBI:50192 ! 1,4-benzoquinone imine relationship: has_functional_parent CHEBI:50428 ! indophenol [Term] id: CHEBI:27452 name: styrene alt_id: CHEBI:142653 alt_id: CHEBI:26796 alt_id: CHEBI:9296 def: "A vinylarene that has formula C8H8." [] synonym: "C8H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "ethenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PPBRXRYQALVLMV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "phenylethene" RELATED [NIST Chemistry WebBook:] synonym: "Phenylethylene" RELATED [KEGG COMPOUND:] synonym: "Styren" RELATED [NIST Chemistry WebBook:] synonym: "styrene" EXACT IUPAC_NAME [IUPAC:] synonym: "Styrene" EXACT [KEGG COMPOUND:] synonym: "Styrol" RELATED [NIST Chemistry WebBook:] synonym: "vinylbenzene" RELATED [ChEBI:] xref: Beilstein:1071236 "Beilstein Registry Number" xref: ChEBI:c0115 "UM-BBD compID" xref: ChemIDplus:100-42-5 "CAS Registry Number" xref: Gmelin:2991 "Gmelin Registry Number" xref: KEGG COMPOUND:100-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C07083 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-42-5 "CAS Registry Number" is_a: CHEBI:26799 ! styrenes is_a: CHEBI:51324 ! vinylarene [Term] id: CHEBI:27453 name: 3-keto-beta-D-galactose alt_id: CHEBI:1566 alt_id: CHEBI:20095 def: "A ketohexose that has formula C6H10O6." [] synonym: "3-Keto-beta-D-galactose" EXACT [KEGG COMPOUND:] synonym: "beta-D-xylo-hexopyranos-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APIQNBNBIICCON-FKMSRSAHBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05394 "KEGG COMPOUND" is_a: CHEBI:24973 ! ketohexose [Term] id: CHEBI:27454 name: 1-chloro-2,2-bis(4'-chlorophenyl)ethylene alt_id: CHEBI:19035 alt_id: CHEBI:619 def: "A chlorophenylethylene that has formula C14H9Cl3." [] synonym: "1,1-bis(4-chlorophenyl)-2-chloroethylene" RELATED [ChEBI:] synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethene" RELATED [ChemIDplus:] synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethylene" RELATED [ChemIDplus:] synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [KEGG COMPOUND:] synonym: "1-Chloro-2,2-bis(p-chlorophenyl)ethylene" RELATED [ChemIDplus:] synonym: "2,2-Bis(4-chlorophenyl)-1-chloroethylene" RELATED [ChemIDplus:] synonym: "2,2-Bis(p-chlorophenyl)-1-chloroethylene" RELATED [ChemIDplus:] synonym: "4,4'-DDMU" RELATED [ChEBI:] synonym: "C14H9Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "DDMU" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LNKQQZFLNUVWQQ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1461623 "Beilstein Registry Number" xref: ChEBI:c0430 "UM-BBD compID" xref: ChemIDplus:1022-22-6 "CAS Registry Number" xref: KEGG COMPOUND:1022-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C06637 "KEGG COMPOUND" is_a: CHEBI:23155 ! chlorophenylethylene [Term] id: CHEBI:27455 name: trichloroacetate alt_id: CHEBI:27094 synonym: "[O-]C(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "C2Cl3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2Cl3O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNJBWRMUSHSURL-SDRREYKSCP" RELATED InChIKey [ChEBI:] synonym: "trichloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroacetate(1-)" RELATED [ChemIDplus:] synonym: "trichloroacetic acid, ion(1-)" RELATED [ChemIDplus:] xref: Beilstein:3588433 "Beilstein Registry Number" xref: ChEBI:c0016 "UM-BBD compID" xref: ChemIDplus:14357-05-2 "CAS Registry Number" xref: Gmelin:200855 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:30956 ! trichloroacetic acid [Term] id: CHEBI:27457 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27201 alt_id: CHEBI:9871 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:27458 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:1691 alt_id: CHEBI:20213 def: "A cholestanoyl-CoA that has formula C48H80N7O21P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H80N7O21P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,65-66,68,70H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PXHZOQNODUPJKC-FJQPZRSADP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05450 "KEGG COMPOUND" is_a: CHEBI:23197 ! cholestanoyl-CoA relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:27459 name: N-glycoloyl-D-glucosamine alt_id: CHEBI:21721 alt_id: CHEBI:7287 def: "A N-glycoloylglucosamine that has formula C8H15NO7." [] synonym: "2-deoxy-2-glycoloylamino-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-glycoloylamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8?/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSWRTSFNOKOHBE-MOPAXOOZDB" RELATED InChIKey [ChEBI:] synonym: "N-Glycolyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03146 "KEGG COMPOUND" is_a: CHEBI:21725 ! N-glycoloylglucosamine [Term] id: CHEBI:27460 name: (S)-6-O-methylnorlaudanosoline alt_id: CHEBI:18762 alt_id: CHEBI:410 def: "An aromatic ether that has formula C17H19NO4." [] synonym: "(S)-6-O-Methylnorlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMGJTZOFARRHB-ZDUSSCGKBG" RELATED InChIKey [ChEBI:] xref: Beilstein:4910287 "Beilstein Registry Number" xref: KEGG COMPOUND:C06517 "KEGG COMPOUND" is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:28651 ! (S)-norlaudanosoline [Term] id: CHEBI:27461 name: Selenohomocystine alt_id: CHEBI:26637 alt_id: CHEBI:9097 is_a: CHEBI:24612 ! homocystines is_a: CHEBI:26629 ! selenoamino acid [Term] id: CHEBI:27462 name: S(8)-(3-methylbutanoyl)dihydrolipoamide alt_id: CHEBI:22014 alt_id: CHEBI:8931 def: "A S-(methylbutanoyl)dihydrolipoamide that has formula C13H25NO2S2." [] synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/f/h14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUSXGCRMMQDBP-YGPBECBDCK" RELATED InChIKey [ChEBI:] synonym: "S-(3-Methylbutanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 3-methylbutanethioate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C05119 "KEGG COMPOUND" is_a: CHEBI:22058 ! S-(methylbutanoyl)dihydrolipoamide [Term] id: CHEBI:27464 name: N-desulfoheparin alt_id: CHEBI:21699 alt_id: CHEBI:7264 is_a: CHEBI:24505 ! heparins [Term] id: CHEBI:27465 name: N-acetyl-D-glucosamine 1,6-bisphosphate alt_id: CHEBI:21518 alt_id: CHEBI:7124 def: "A N-acyl-D-glucosamine 1,6-bisphosphate that has formula C8H17NO12P2." [] synonym: "2-acetamido-2-deoxy-D-glucopyranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8?/m1/s1/f/h9,13-14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYIPZVSBSKNQR-OUARJNMHDD" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-glucosamine 1,6-bisphosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04461 "KEGG COMPOUND" is_a: CHEBI:21634 ! N-acyl-D-glucosamine 1,6-bisphosphate relationship: has_functional_parent CHEBI:17315 ! D-glucosamine [Term] id: CHEBI:27466 name: (S)-3-hydroxytetradecanoyl-CoA alt_id: CHEBI:18754 alt_id: CHEBI:400 def: "A (S)-3-hydroxyacyl-CoA that has formula C35H62N7O18P3S." [] synonym: "(S)-3-Hydroxytetradecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H62N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30-,34+/m0/s1/f/h37-38,49-50,52,54H,36H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OXBHKMHNDGRDCZ-YDQKSAENDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05260 "KEGG COMPOUND" is_a: CHEBI:15455 ! (S)-3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15532 ! myristoyl-CoA relationship: has_functional_parent CHEBI:37374 ! (S)-3-hydroxytetradecanoic acid [Term] id: CHEBI:27467 name: 4-oxoglutaramate alt_id: CHEBI:20466 def: "A 4-oxo monocarboxylic acid anion that has formula C5H6NO4." [] synonym: "4-ketoglutaramate" RELATED [ChEBI:] synonym: "5-amino-4,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1/fC5H6NO4/h6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGKYJAWJZICPEX-WMJKMTKHCR" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C05572 "KEGG COMPOUND" is_a: CHEBI:35974 ! 4-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:35908 ! glutaramate relationship: is_conjugate_base_of CHEBI:30883 ! 4-oxoglutaramic acid [Term] id: CHEBI:27468 name: 5,6-dihydrothymine alt_id: CHEBI:1998 alt_id: CHEBI:20510 synonym: "5,6-Dihydro-5-methyluracil" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydrothymine" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dihydrothymine" EXACT [KEGG COMPOUND:] synonym: "5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "Dihydrothymine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBAKTGXDIBVZOO-ZDKSUBDRCE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:696-04-8 "CAS Registry Number" xref: KEGG COMPOUND:696-04-8 "CAS Registry Number" xref: KEGG COMPOUND:C00906 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:27469 name: 2-dehydro-D-gluconic acid alt_id: CHEBI:1180 alt_id: CHEBI:19669 def: "A ketoaldonic acid that has formula C6H10O7." [] synonym: "2-Keto-D-gluconic acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxogluconic acid" RELATED [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-RMJPZMECDI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:669-90-9 "CAS Registry Number" xref: KEGG COMPOUND:669-90-9 "CAS Registry Number" xref: KEGG COMPOUND:C06473 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid relationship: is_conjugate_acid_of CHEBI:16808 ! 2-dehydro-D-gluconate [Term] id: CHEBI:2747 name: anthemis glycoside A def: "An anthemis glycoside that has formula C39H49NO21." [] synonym: "Anthemis glycoside A" EXACT [KEGG COMPOUND:] synonym: "C39H49NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21?,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVPIOFYEBVTHHT-VVAAGVRGBJ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\\C=C\\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](OC(C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "phenyl[6-O-(4-O-{(2E)-3-[4-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy]acetonitrile" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:89354-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C08326 "KEGG COMPOUND" is_a: CHEBI:50021 ! anthemis glycoside [Term] id: CHEBI:27470 name: folic acid alt_id: CHEBI:24075 alt_id: CHEBI:42610 alt_id: CHEBI:5140 alt_id: CHEBI:569217 def: "Folic acid is a form of the water-soluble vitamine B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation." [] synonym: "C19H19N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Folate" RELATED [KEGG COMPOUND:] synonym: "Folic acid" EXACT [KEGG COMPOUND:] synonym: "FOLIC ACID" EXACT [PDBeChem:] synonym: "Folsaeure" RELATED [ChEBI:] synonym: "InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1/f/h24,26-27,31H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OVBPIULPVIDEAO-SDUCKQNDDW" RELATED InChIKey [ChEBI:] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" RELATED [PDBeChem:] synonym: "N-pteroyl-L-glutamic acid" RELATED [ChEBI:] synonym: "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "PGA" RELATED [NIST Chemistry WebBook:] synonym: "PteGlu" RELATED [NIST Chemistry WebBook:] synonym: "pteroyl-L-glutamic acid" RELATED [ChemIDplus:] synonym: "pteroyl-L-monoglutamic acid" RELATED [ChemIDplus:] synonym: "Pteroylglutamic acid" RELATED [KEGG COMPOUND:] synonym: "vitamin Bc" RELATED [ChemIDplus:] synonym: "vitamin M" RELATED [ChemIDplus:] xref: Beilstein:100781 "Beilstein Registry Number" xref: ChEMBL:18788725 "PubMed citation" xref: ChemIDplus:59-30-3 "CAS Registry Number" xref: CiteXplore:17784727 "PubMed citation" xref: KEGG COMPOUND:59-30-3 "CAS Registry Number" xref: KEGG COMPOUND:C00504 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-30-3 "CAS Registry Number" xref: PDBeChem:FOL "PDBeChem" is_a: CHEBI:37445 ! folate is_a: CHEBI:51569 ! N-acylamino acid relationship: has_functional_parent CHEBI:38794 ! pteroic acid relationship: has_role CHEBI:33229 ! vitamin [Term] id: CHEBI:27471 name: glycodeoxycholic acid alt_id: CHEBI:1686 alt_id: CHEBI:20208 alt_id: CHEBI:542285 alt_id: CHEBI:5465 def: "A bile acid glycine conjugate that has formula C26H43NO5." [] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C26H43NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "deoxycholic acid glycine conjugate" RELATED [ChemIDplus:] synonym: "deoxycholylglycine" RELATED [ChemIDplus:] synonym: "Glycodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "glycodeoxycholic acid" EXACT [ChemIDplus:] synonym: "glycodesoxycholic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=WVULKSPCQVQLCU-UZSHMJPJDW" RELATED InChIKey [ChEBI:] synonym: "N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2954947 "Beilstein Registry Number" xref: ChemIDplus:360-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C05464 "KEGG COMPOUND" is_a: CHEBI:36255 ! bile acid glycine conjugate relationship: has_functional_parent CHEBI:28834 ! deoxycholic acid [Term] id: CHEBI:27472 name: 3-tert-Butyl-5-methylcatechol alt_id: CHEBI:1682 alt_id: CHEBI:20203 is_a: CHEBI:25289 ! methylcatechols [Term] id: CHEBI:27473 name: 3,4-Dihydroxy-3,4-dihydro-9-fluorenone alt_id: CHEBI:1375 alt_id: CHEBI:19875 is_a: CHEBI:24657 ! hydroxy-9-fluorenones [Term] id: CHEBI:27474 name: pyrethrin II alt_id: CHEBI:26412 alt_id: CHEBI:8660 def: "A pyrethrin that has formula C22H28O5." [] synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJFUPGQZSXIULQ-XIGJTORUBJ" RELATED InChIKey [ChEBI:] synonym: "Pyrethrin II" EXACT [KEGG COMPOUND:] xref: Beilstein:2179753 "Beilstein Registry Number" xref: ChemIDplus:121-29-9 "CAS Registry Number" xref: KEGG COMPOUND:121-29-9 "CAS Registry Number" xref: KEGG COMPOUND:C09894 "KEGG COMPOUND" is_a: CHEBI:39098 ! pyrethrins relationship: has_functional_parent CHEBI:27815 ! pyrethrin I [Term] id: CHEBI:27475 name: cyanidin 3-O-beta-D-galactoside alt_id: CHEBI:23428 alt_id: CHEBI:3973 def: "A beta-D-galactoside that has formula C21H21O11." [] synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanidin 3-O-galactoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWHWFONKJEUEF-WPNLFAQYDW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3920159 "Beilstein Registry Number" xref: KEGG COMPOUND:C08647 "KEGG COMPOUND" is_a: CHEBI:28034 ! beta-D-galactoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) [Term] id: CHEBI:27476 name: beta-D-ribopyranose alt_id: CHEBI:10410 alt_id: CHEBI:22812 alt_id: CHEBI:45396 def: "A D-ribopyranose that has formula C5H10O5." [] synonym: "beta-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Ribopyranose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-TXICZTDVBD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Ribose" RELATED [KEGG COMPOUND:] synonym: "RIBOSE(PYRANOSE FORM)" RELATED [PDBeChem:] xref: Beilstein:1722186 "Beilstein Registry Number" xref: Gmelin:746556 "Gmelin Registry Number" xref: KEGG COMPOUND:C08353 "KEGG COMPOUND" xref: PDBeChem:RIP "PDBeChem" is_a: CHEBI:47006 ! D-ribopyranose relationship: is_enantiomer_of CHEBI:47012 ! beta-L-ribopyranose [Term] id: CHEBI:27477 name: D-valine alt_id: CHEBI:21112 alt_id: CHEBI:4261 def: "A valine that has formula C5H11NO2." [] synonym: "(2R)-2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "(R)-2-Amino-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "(R)-valine" RELATED [NIST Chemistry WebBook:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-Valin" RELATED [ChEBI:] synonym: "D-Valine" EXACT [KEGG COMPOUND:] synonym: "D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-HWFVJUDGDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1721135 "Beilstein Registry Number" xref: ChemIDplus:640-68-6 "CAS Registry Number" xref: Gmelin:82413 "Gmelin Registry Number" xref: KEGG COMPOUND:C06417 "KEGG COMPOUND" xref: NIST Chemistry WebBook:640-68-6 "CAS Registry Number" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:27266 ! valine relationship: is_conjugate_acid_of CHEBI:32855 ! D-valinate relationship: is_conjugate_base_of CHEBI:32856 ! D-valinium relationship: is_enantiomer_of CHEBI:16414 ! L-valine [Term] id: CHEBI:27478 name: deserpidine alt_id: CHEBI:23645 alt_id: CHEBI:4444 def: "A yohimban alkaloid that has formula C32H38N2O8." [] synonym: "(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "11-demethoxyreserpine" RELATED [ChemIDplus:] synonym: "11-desmethoxyreserpine" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "C32H38N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "canescine" RELATED [ChemIDplus:] synonym: "Deserpidine" EXACT [KEGG COMPOUND:] synonym: "Harmonyl" RELATED [ChemIDplus:] synonym: "InChI=1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVBMAZKKCSYWQR-WCGOZPBSBL" RELATED InChIKey [ChEBI:] synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Raunormine" RELATED [ChemIDplus:] synonym: "recanescine" RELATED [ChemIDplus:] xref: Beilstein:101820 "Beilstein Registry Number" xref: ChemIDplus:131-01-1 "CAS Registry Number" xref: KEGG COMPOUND:131-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C06541 "KEGG COMPOUND" xref: NIST Chemistry WebBook:131-01-1 "CAS Registry Number" is_a: CHEBI:27358 ! yohimban alkaloid is_a: CHEBI:38481 ! alkaloid ester relationship: has_parent_hydride CHEBI:35631 ! yohimban [Term] id: CHEBI:27479 name: 2'-hydroxydaidzein alt_id: CHEBI:101565 alt_id: CHEBI:11399 alt_id: CHEBI:19266 alt_id: CHEBI:841 def: "A hydroxyisoflavone that has formula C15H10O5." [] synonym: "2'-Hydroxydaidzein" EXACT [KEGG COMPOUND:] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-" RELATED [ChemIDplus:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:1256280 "Beilstein Registry Number" xref: ChemIDplus:7678-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C02495 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone relationship: has_functional_parent CHEBI:28197 ! daidzein [Term] id: CHEBI:2748 name: anthemis glycoside B def: "An anthemis glycoside that has formula C34H41NO17." [] synonym: "[6-O-(4-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthemis glycoside B" EXACT [KEGG COMPOUND:] synonym: "C34H41NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19?,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIRMPNNQGZEXOM-PKPAZREKBF" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](OC(C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:89354-49-4 "CAS Registry Number" xref: KEGG COMPOUND:89354-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C08327 "KEGG COMPOUND" is_a: CHEBI:50021 ! anthemis glycoside [Term] id: CHEBI:27480 name: phenylacetylglycine alt_id: CHEBI:25983 alt_id: CHEBI:613592 alt_id: CHEBI:8088 def: "Glycine substituted on nitrogen with a phenylacetyl group." [] synonym: "C10H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTYVDVLMYQPLQB-KZZMUEETCM" RELATED InChIKey [ChEBI:] synonym: "N-(phenylacetyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Phenacetylglycine" RELATED [ChemIDplus:] synonym: "N-Phenylacetylglycine" RELATED [ChemIDplus:] synonym: "OC(=O)CNC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenaceturic acid" RELATED [ChEMBL:] synonym: "Phenacetylglycine" RELATED [ChEBI:] synonym: "Phenylacetylglycine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:500-98-1 "CAS Registry Number" xref: KEGG COMPOUND:C05598 "KEGG COMPOUND" is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:27481 name: rhodexin A alt_id: CHEBI:26549 alt_id: CHEBI:8831 def: "An alpha-L-rhamnoside that has formula C29H44O9." [] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C29H44O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3/t15-,17+,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSPSSDCJLOQASC-FXRXPBCOBN" RELATED InChIKey [ChEBI:] synonym: "Rhodexin A" EXACT [KEGG COMPOUND:] synonym: "Sarmentogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)" RELATED [ChemIDplus:] xref: ChemIDplus:545-49-3 "CAS Registry Number" xref: KEGG COMPOUND:545-49-3 "CAS Registry Number" xref: KEGG COMPOUND:C08877 "KEGG COMPOUND" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:37665 ! sarmentogenin [Term] id: CHEBI:27482 name: (R)-coclaurine alt_id: CHEBI:18682 alt_id: CHEBI:338 alt_id: CHEBI:534375 def: "A coclaurine that has formula C17H19NO3." [] synonym: "(+)-Coclaurine" RELATED [ChemIDplus:] synonym: "(1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(R)-Coclaurine" EXACT [KEGG COMPOUND:] synonym: "6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN[C@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "d-Coclaurine" RELATED [ChemIDplus:] synonym: "InChI=1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-OAHLLOKOBS" RELATED InChIKey [ChEBI:] synonym: "Machiline" RELATED [KEGG COMPOUND:] xref: Beilstein:1546873 "Beilstein Registry Number" xref: ChemIDplus:2196-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C06349 "KEGG COMPOUND" is_a: CHEBI:23347 ! coclaurine relationship: is_enantiomer_of CHEBI:15950 ! (S)-coclaurine [Term] id: CHEBI:27483 name: betalamic acid alt_id: CHEBI:22862 alt_id: CHEBI:3076 def: "A betalain that has formula C9H9NO5." [] synonym: "(2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S-(E))-1,2,3,4-tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid" RELATED [ChemIDplus:] synonym: "Betalamic acid" EXACT [KEGG COMPOUND:] synonym: "C9H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YQDKULBMDMPFLH-MFVJXGBDDM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H]1CC(=C/C=O)\\C=C(N1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:480821 "Beilstein Registry Number" xref: ChemIDplus:18766-66-0 "CAS Registry Number" xref: KEGG COMPOUND:18766-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C08538 "KEGG COMPOUND" is_a: CHEBI:22861 ! betalain is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:27484 name: uroporphyrin I alt_id: CHEBI:27254 alt_id: CHEBI:9902 def: "An uroporphyrin that has formula C40H38N4O16." [] synonym: "2,7,12,17-porphinetetrapropionic acid" RELATED [ChEBI:] synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "C40H38N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-/f/h45,47,49,51,53,55,57,59H" RELATED InChI [ChEBI:] synonym: "InChIKey=DAFUFNRZWDWXJP-JCUBMANYDP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Uroporphyrin I" EXACT [KEGG COMPOUND:] xref: ChemIDplus:607-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C05767 "KEGG COMPOUND" is_a: CHEBI:27259 ! uroporphyrin [Term] id: CHEBI:27485 name: prostaglandin J2 alt_id: CHEBI:26332 alt_id: CHEBI:8521 def: "A prostaglandins J that has formula C20H30O4." [] synonym: "(5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Deoxy-delta-9-pgd2" RELATED [ChemIDplus:] synonym: "9-Deoxy-delta-9-prostaglandin D2" RELATED [ChemIDplus:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQOQENZZLBSFKO-GCBZVIIJDC" RELATED InChIKey [ChEBI:] synonym: "PGJ2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin J2" EXACT [KEGG COMPOUND:] xref: ChemIDplus:60203-57-8 "CAS Registry Number" xref: KEGG COMPOUND:C05957 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010019 "LIPID MAPS instance" is_a: CHEBI:26346 ! prostaglandins J relationship: has_functional_parent CHEBI:15555 ! prostaglandin D2 [Term] id: CHEBI:27486 name: 16,17-didehydropregnenolone alt_id: CHEBI:19156 alt_id: CHEBI:762 synonym: "(3beta)-3-hydroxypregna-5,16-dien-20-one" RELATED [NIST Chemistry WebBook:] synonym: "16,17-Didehydropregnenolone" EXACT [KEGG COMPOUND:] synonym: "16-dehydropregnenolone" RELATED [ChemIDplus:] synonym: "3beta-hydroxypregna-5,16-dien-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,16-pregnadien-3beta-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Delta(16)-pregnenolone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLFRRPUBVUAHSR-RRPFGEQOBR" RELATED InChIKey [ChEBI:] xref: Beilstein:1009330 "Beilstein Registry Number" xref: ChemIDplus:1162-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C06392 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1162-53-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:27487 name: 3-(imidazol-5-yl)lactic acid alt_id: CHEBI:1119 alt_id: CHEBI:24774 alt_id: CHEBI:5873 synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-[4-imidazolyl]-propanoate" RELATED [KEGG COMPOUND:] synonym: "alpha-hydroxy-1H-imidazolepropanoic acid" RELATED [ChemIDplus:] synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:] synonym: "Imidazole lactic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZFBYCNAVEFLC-PSPNOWEWCJ" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1cnc[nH]1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7795 "Beilstein Registry Number" xref: ChemIDplus:30581-88-5 "CAS Registry Number" xref: Gmelin:464711 "Gmelin Registry Number" xref: KEGG COMPOUND:C05132 "KEGG COMPOUND" xref: KEGG COMPOUND:C05568 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:24773 ! 3-(imidazol-5-yl)lactate [Term] id: CHEBI:27488 name: 3'-amino-3'-deoxy-AMP alt_id: CHEBI:1334 alt_id: CHEBI:19840 is_a: CHEBI:19843 ! 3'-deoxyadenosine phosphate [Term] id: CHEBI:27490 name: 2-fluorobenzoyl-CoA alt_id: CHEBI:1097 alt_id: CHEBI:19578 synonym: "2-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJZDBMQDENLSBH-XTWKSDLPDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02784 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:19577 ! 2-fluorobenzoic acid [Term] id: CHEBI:27491 name: leukotriene F4 alt_id: CHEBI:25028 alt_id: CHEBI:6425 def: "A leukotriene that has formula C28H44N2O8S." [] synonym: "5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "C28H44N2O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22+,23+,24-/m1/s1/f/h30,33,35,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYSODLWHFWCFLV-BKBZZKLXDY" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Leukotriene F-4" RELATED [ChemIDplus:] synonym: "Leukotriene F4" EXACT [KEGG COMPOUND:] synonym: "LTF4" RELATED [KEGG COMPOUND:] xref: ChemIDplus:83851-42-7 "CAS Registry Number" xref: KEGG COMPOUND:C06462 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020009 "LIPID MAPS instance" is_a: CHEBI:25029 ! leukotriene relationship: has_functional_parent CHEBI:36038 ! icosa-7,9,11,14-tetraenoic acid [Term] id: CHEBI:27493 name: juvenile hormone III alt_id: CHEBI:24940 alt_id: CHEBI:6096 is_a: CHEBI:24943 ! juvenile hormone [Term] id: CHEBI:274939 name: (2R,4S)-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide alt_id: CHEBI:42770 is_a: CHEBI:48881 ! thiazolidinecarboxamide [Term] id: CHEBI:27494 name: sophoraisoflavanone A alt_id: CHEBI:26722 alt_id: CHEBI:9197 is_a: CHEBI:38741 ! isoflavanones [Term] id: CHEBI:27495 name: inokosterone alt_id: CHEBI:24831 alt_id: CHEBI:5925 def: "A 14alpha-hydroxy steroid that has formula C27H44O7." [] synonym: "(22R,25R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CC[C@@H](C)CO" RELATED SMILES [ChEBI:] synonym: "C27H44O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQNVCUBPURTQPQ-GYVHUXHABU" RELATED InChIKey [ChEBI:] synonym: "Inokosterone" EXACT [KEGG COMPOUND:] xref: Beilstein:7753493 "Beilstein Registry Number" xref: ChemIDplus:15130-85-5 "CAS Registry Number" xref: KEGG COMPOUND:15130-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C08819 "KEGG COMPOUND" is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid [Term] id: CHEBI:27496 name: simazine alt_id: CHEBI:26679 alt_id: CHEBI:9146 def: "A chloro-1,3,5-triazine herbicide that has formula C7H12ClN5." [] synonym: "2,4-bis(ethylamino)-6-chloro-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-bis(ethylamino)-6-chloro-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "6-chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "C7H12ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NCC)n1" RELATED SMILES [ChEBI:] synonym: "Gesatop" RELATED [ChemIDplus:] synonym: "InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODCWYMIRDDJXKW-XMBMESGPCW" RELATED InChIKey [ChEBI:] synonym: "Princep" RELATED [ChemIDplus:] synonym: "Simanex" RELATED [ChemIDplus:] synonym: "Simazine" EXACT [KEGG COMPOUND:] xref: Beilstein:10895 "Beilstein Registry Number" xref: ChemIDplus:122-34-9 "CAS Registry Number" xref: KEGG COMPOUND:122-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C11172 "KEGG COMPOUND" xref: NIST Chemistry WebBook:122-34-9 "CAS Registry Number" xref: UM-BBD:c0254 "UM-BBD compID" is_a: CHEBI:38065 ! chloro-1,3,5-triazine herbicide is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:27498 name: dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose alt_id: CHEBI:10515 alt_id: CHEBI:23546 synonym: "C17H26N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1/f/h18,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOZTVKXGCLUNKC-VLDFLMOWDG" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8741239 "Beilstein Registry Number" xref: KEGG COMPOUND:C06623 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35249 ! dTDP-L-glucose [Term] id: CHEBI:274986 name: N-[(4-\{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid alt_id: CHEBI:44035 is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:46910 ! furopyrimidine [Term] id: CHEBI:27499 name: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosylceramide alt_id: CHEBI:21625 alt_id: CHEBI:7218 is_a: CHEBI:36546 ! sialomonoglycosylceramide [Term] id: CHEBI:27500 name: 4-aminobenzenesulfonic acid alt_id: CHEBI:1782 def: "Aniline sulfonated at the para-position." [] synonym: "4-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "aniline-p-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "aniline-p-sulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVBSAKJJOYLTQU-FZOZFQFYCJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "p-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "p-aminophenylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Sulfanilic acid" RELATED [KEGG COMPOUND:] synonym: "Sulfanilsaeure" RELATED [ChEBI:] synonym: "sulphanilic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:908765 "Beilstein Registry Number" xref: ChemIDplus:121-57-3 "CAS Registry Number" xref: CiteXplore:2434548 "PubMed citation" xref: Gmelin:101735 "Gmelin Registry Number" xref: KEGG COMPOUND:121-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C06335 "KEGG COMPOUND" xref: NIST Chemistry WebBook:121-57-3 "CAS Registry Number" is_a: CHEBI:33557 ! aminobenzenesulfonic acid relationship: is_conjugate_acid_of CHEBI:20313 ! 4-aminobenzenesulfonate [Term] id: CHEBI:27501 name: 3-(imidazol-1-yl)pyruvic acid alt_id: CHEBI:1557 alt_id: CHEBI:20085 is_a: CHEBI:38307 ! imidazolyl carboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:27502 name: quinidine D-gluconate alt_id: CHEBI:26495 alt_id: CHEBI:8720 def: "A D-gluconate adduct that has formula C26H36N2O9." [] synonym: "(9S)-6'-methoxycinchonan-9-ol--D-gluconic acid (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C20H24N2O2.C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C26H36N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H24N2O2.C6H12O6/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1,3-6,8-12H,2H2/t13-,14-,19+,20-;3-,4+,5+,6+/m00/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGCWIESYFWELEJ-URYGJEBKBE" RELATED InChIKey [ChEBI:] synonym: "Quinidine gluconate" RELATED [KEGG COMPOUND:] xref: Beilstein:6113959 "Beilstein Registry Number" xref: ChemIDplus:7054-25-3 "CAS Registry Number" xref: KEGG COMPOUND:7054-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C07746 "KEGG COMPOUND" is_a: CHEBI:20984 ! D-gluconate adduct relationship: has_functional_parent CHEBI:28593 ! quinidine [Term] id: CHEBI:27503 name: D-mannosamine alt_id: CHEBI:21055 alt_id: CHEBI:4207 def: "A mannosamine that has formula C6H13NO5." [] synonym: "2-amino-2-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](N)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ManN" RELATED [JCBN:] synonym: "D-Mannosamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZHXIRIBWMQPQF-KVTDHHQDBY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:14307-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C03570 "KEGG COMPOUND" is_a: CHEBI:25166 ! mannosamine [Term] id: CHEBI:27504 name: mitomycin C alt_id: CHEBI:113590 alt_id: CHEBI:120512 alt_id: CHEBI:126610 alt_id: CHEBI:149602 alt_id: CHEBI:157108 alt_id: CHEBI:159495 alt_id: CHEBI:25356 alt_id: CHEBI:263818 alt_id: CHEBI:386363 alt_id: CHEBI:549083 alt_id: CHEBI:557487 alt_id: CHEBI:6953 def: "A mitomycin that has formula C15H18N4O5." [] synonym: "7-Amino-9alpha-methoxymitosane" RELATED [ChemIDplus:] synonym: "[(1aS,8S,8aR,8bS)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O" RELATED SMILES [ChEBI:] synonym: "Ametycine" RELATED [ChemIDplus:] synonym: "C15H18N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1/f/h17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NWIBSHFKIJFRCO-XPNHIKBZDF" RELATED InChIKey [ChEBI:] synonym: "Mitocin-C" RELATED [ChemIDplus:] synonym: "Mitomycin" RELATED [KEGG COMPOUND:] synonym: "Mitomycin C" EXACT [KEGG COMPOUND:] synonym: "MMC" RELATED [ChemIDplus:] synonym: "Mutamycin" RELATED [ChemIDplus:] xref: Beilstein:3570056 "Beilstein Registry Number" xref: ChemIDplus:50-07-7 "CAS Registry Number" xref: KEGG COMPOUND:50-07-7 "CAS Registry Number" xref: KEGG COMPOUND:C06681 "KEGG COMPOUND" is_a: CHEBI:25357 ! mitomycin [Term] id: CHEBI:27505 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA alt_id: CHEBI:1695 alt_id: CHEBI:20217 def: "A cholestenoyl-CoA that has formula C48H78N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H78N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDPWQVOSKJUES-YRVOSWGFDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05460 "KEGG COMPOUND" is_a: CHEBI:23203 ! cholestenoyl-CoA relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:27506 name: neoglucobrassicin alt_id: CHEBI:25494 alt_id: CHEBI:7503 synonym: "1-Methoxy-3-indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "1-Methoxy-3-indolylmethylglucosinolate" RELATED [KEGG COMPOUND:] synonym: "1-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O10S2" RELATED FORMULA [ChEBI:] synonym: "COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PKKMITFKYRCCOL-GSBNGXSWDI" RELATED InChIKey [ChEBI:] synonym: "MIMG" RELATED [ChemIDplus:] synonym: "Neoglucobrassicin" EXACT [KEGG COMPOUND:] xref: Beilstein:504892 "Beilstein Registry Number" xref: ChemIDplus:5187-84-8 "CAS Registry Number" xref: KEGG COMPOUND:5187-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C08424 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 ! glucobrassicin [Term] id: CHEBI:27507 name: beta-D-mannoside alt_id: CHEBI:10407 alt_id: CHEBI:22808 synonym: "beta-D-Mannoside" EXACT [KEGG COMPOUND:] synonym: "beta-D-mannosides" RELATED [ChEBI:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02478 "KEGG COMPOUND" is_a: CHEBI:25169 ! mannoside [Term] id: CHEBI:27508 name: D-threose 4-phosphate alt_id: CHEBI:21109 alt_id: CHEBI:4256 def: "A threose phosphate that has formula C4H9O7P." [] synonym: "(2R,3S)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-threose" RELATED [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-threose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Threose 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m1/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHMDNPXVRFFGS-AIHMAQQFDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03109 "KEGG COMPOUND" is_a: CHEBI:26991 ! threose phosphate relationship: has_functional_parent CHEBI:28587 ! D-threose [Term] id: CHEBI:27509 name: cinchonine alt_id: CHEBI:23241 alt_id: CHEBI:3704 alt_id: CHEBI:622763 def: "Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis." [] synonym: "(+)-cinchonine" RELATED [ChEBI:] synonym: "(8R,9S)-cinchonine" RELATED [ChemIDplus:] synonym: "(9S)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEBI:] synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cinchonine" EXACT [ChEMBL:] synonym: "Cinchonine" EXACT [KEGG COMPOUND:] synonym: "D-cinchonine" RELATED [ChemIDplus:] synonym: "InChI=1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMPWYEUPVWOPIM-QAMTZSDWBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:89689 "Beilstein Registry Number" xref: ChemIDplus:118-10-5 "CAS Registry Number" xref: KEGG COMPOUND:118-10-5 "CAS Registry Number" xref: KEGG COMPOUND:C06528 "KEGG COMPOUND" xref: KEGG DRUG:D07153 "KEGG DRUG" xref: NIST Chemistry WebBook:118-10-5 "CAS Registry Number" is_a: CHEBI:115155 ! (8xi)-cinchonan-9-ol is_a: CHEBI:50942 ! heterocyclic natural product is_a: CHEBI:51323 ! cinchona alkaloid relationship: has_parent_hydride CHEBI:35933 ! cinchonan [Term] id: CHEBI:27510 name: umbelliferone alt_id: CHEBI:178197 alt_id: CHEBI:27187 alt_id: CHEBI:27188 alt_id: CHEBI:9858 def: "A hydroxycoumarin that has formula C9H6O3." [] synonym: "7-hydroxy-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "7-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxycoumarin" RELATED [KEGG COMPOUND:] synonym: "beta-umbelliferone" RELATED [NIST Chemistry WebBook:] synonym: "C9H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydrangin" RELATED [ChemIDplus:] synonym: "InChI=1/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ORHBXUUXSCNDEV-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "skimmetin" RELATED [ChemIDplus:] synonym: "Umbelliferone" EXACT [KEGG COMPOUND:] xref: Beilstein:127683 "Beilstein Registry Number" xref: ChemIDplus:93-35-6 "CAS Registry Number" xref: Gmelin:1220112 "Gmelin Registry Number" xref: KEGG COMPOUND:93-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C09315 "KEGG COMPOUND" xref: NIST Chemistry WebBook:93-35-6 "CAS Registry Number" is_a: CHEBI:37912 ! hydroxycoumarin relationship: has_role CHEBI:39442 ! fluorescent probe [Term] id: CHEBI:27511 name: thevetin B alt_id: CHEBI:23076 alt_id: CHEBI:3554 def: "A gentiobiosylthevetoside that has formula C42H66O18." [] synonym: "3beta-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C42H66O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZVMBXDQUQRICT-RCGIHWJFBX" RELATED InChIKey [ChEBI:] synonym: "Thevetin B" EXACT [KEGG COMPOUND:] xref: ChemIDplus:27127-79-3 "CAS Registry Number" xref: KEGG COMPOUND:27127-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C08856 "KEGG COMPOUND" is_a: CHEBI:24216 ! gentiobiosylthevetoside relationship: has_functional_parent CHEBI:42219 ! digitoxigenin [Term] id: CHEBI:27512 name: (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid alt_id: CHEBI:18646 alt_id: CHEBI:306 def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." [] synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxy-3-methylvaleric acid" RELATED [ChEBI:] synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](C)(O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PDGXJDXVGMHUIR-SLBKZAMWDO" RELATED InChIKey [ChEBI:] xref: Beilstein:1704353 "Beilstein Registry Number" xref: KEGG COMPOUND:C06007 "KEGG COMPOUND" is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:49258 ! (2R,3R)-2,3-dihydroxy-3-methylpentanoate [Term] id: CHEBI:27513 name: precorrin-6X alt_id: CHEBI:14875 alt_id: CHEBI:26225 alt_id: CHEBI:8375 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H54N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4\\N[C@@](C)(C5=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N5)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1/f/h49,51,53,55,57,59,61,63H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOHWQLUTRKYCGZ-ZADKFXGADB" RELATED InChIKey [ChEBI:] synonym: "Precorrin 6A" RELATED [KEGG COMPOUND:] synonym: "Precorrin 6X" RELATED [KEGG COMPOUND:] xref: Beilstein:4901842 "Beilstein Registry Number" xref: KEGG COMPOUND:C06320 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin relationship: is_conjugate_acid_of CHEBI:58513 ! precorrin-6X(8-) [Term] id: CHEBI:27514 name: genistein 7-O-beta-D-glucoside alt_id: CHEBI:24205 alt_id: CHEBI:5303 alt_id: CHEBI:545834 alt_id: CHEBI:584885 def: "A beta-D-glucoside that has formula C21H20O10." [] synonym: "4',5,7-trihydroxyisoflavone 7-D-glucoside" RELATED [ChemIDplus:] synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Genistein 7-glucoside" RELATED [ChEBI:] synonym: "Genistein 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Genisteol 7-monoglucoside" RELATED [ChemIDplus:] synonym: "Genistin" RELATED [KEGG COMPOUND:] synonym: "Genistine" RELATED [ChemIDplus:] synonym: "Genistoside" RELATED [ChemIDplus:] synonym: "InChI=1/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCOLJUOHXJRHDI-CMWLGVBABE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:529-59-9 "CAS Registry Number" xref: KEGG COMPOUND:529-59-9 "CAS Registry Number" xref: KEGG COMPOUND:C09126 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:28088 ! genistein [Term] id: CHEBI:27515 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:21170 alt_id: CHEBI:5229 def: "A sialotetraosylceramide consisting of a branched octasaccharide made up from four sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)4(Cer)1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C89H147N6O55R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ganglioside GQ1b" RELATED [ChEBI:] synonym: "GQ1" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06139 "KEGG COMPOUND" xref: KEGG GLYCAN:G00117 "KEGG GLYCAN" xref: LIPID MAPS:LMSP0601AV00 "LIPID MAPS instance" is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:27516 name: alpha-D-glucosyllipopolysaccharide alt_id: CHEBI:10251 alt_id: CHEBI:22394 is_a: CHEBI:27606 ! D-glucosyllipopolysaccharide [Term] id: CHEBI:27517 name: (1->2)-beta-D-glucan alt_id: CHEBI:18865 alt_id: CHEBI:510 def: "A beta-D-glucan that has formula C18H32O16." [] synonym: "(1->2)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-beta-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQBIAGWOJDEOMN-OBEKGFCVBL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02490 "KEGG COMPOUND" is_a: CHEBI:28793 ! beta-D-glucan [Term] id: CHEBI:27518 name: acetylene alt_id: CHEBI:22199 alt_id: CHEBI:2419 alt_id: CHEBI:291331 alt_id: CHEBI:42285 def: "An alkyne that has formula C2H2." [] synonym: "[CH(CH)]" RELATED [MolBase:] synonym: "Acetylen" RELATED [ChemIDplus:] synonym: "acetylene" EXACT [IUPAC:] synonym: "acetylene" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylene" EXACT [KEGG COMPOUND:] synonym: "Azetylen" RELATED [ChEBI:] synonym: "C#C" RELATED SMILES [ChEBI:] synonym: "C2H2" RELATED [NIST Chemistry WebBook:] synonym: "C2H2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CH#CH" RELATED [IUPAC:] synonym: "Ethin" RELATED [ChEBI:] synonym: "ethyne" RELATED [ChEBI:] synonym: "ethyne" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyne" RELATED [KEGG COMPOUND:] synonym: "HC#CH" RELATED [ChEBI:] synonym: "HCCH" RELATED [ChEBI:] synonym: "InChI=1/C2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSFWRNGVRCDJHI-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Narcylen" RELATED [ChemIDplus:] synonym: "vinylene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:906677 "Beilstein Registry Number" xref: ChEBI:c0526 "UM-BBD compID" xref: ChemIDplus:74-86-2 "CAS Registry Number" xref: Gmelin:210 "Gmelin Registry Number" xref: KEGG COMPOUND:74-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C01548 "KEGG COMPOUND" xref: MolBase:936 "MolBase" xref: NIST Chemistry WebBook:74-86-2 "CAS Registry Number" is_a: CHEBI:22339 ! alkyne [Term] id: CHEBI:27519 name: 4,4'-Dichlorobenzophenone alt_id: CHEBI:1739 alt_id: CHEBI:20261 is_a: CHEBI:23135 ! chlorobenzophenone [Term] id: CHEBI:27520 name: beta-D-sedoheptulopyranose alt_id: CHEBI:10411 alt_id: CHEBI:22813 def: "A sedoheptulose that has formula C7H14O7." [] synonym: "beta-D-altro-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Sedoheptulopyranose" EXACT [KEGG COMPOUND:] synonym: "beta-D-Sedoheptulose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAIWUXASLYEWLM-BNWJMWRWBC" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:3019-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C08355 "KEGG COMPOUND" is_a: CHEBI:16802 ! sedoheptulose [Term] id: CHEBI:27522 name: rutinose alt_id: CHEBI:26586 alt_id: CHEBI:8924 def: "A glycosylglucose that has formula C12H22O10." [] synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucose" RELATED [IUPAC:] synonym: "6-O-alpha-L-rhamnopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "[H][C@@](O)(CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPYCUQCIDSHOHI-IFLAJBTPBO" RELATED InChIKey [ChEBI:] synonym: "Rutinose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:90-74-4 "CAS Registry Number" xref: KEGG COMPOUND:C08247 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:27523 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27195 alt_id: CHEBI:9865 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:27524 name: 3-(6-hydroxyindol-3-yl)lactate alt_id: CHEBI:20728 alt_id: CHEBI:2192 synonym: "6-hydroxyindole-3-lactate" RELATED [ChEBI:] synonym: "6-Hydroxyindolelactate" RELATED [KEGG COMPOUND:] synonym: "C11H10NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1/fC11H10NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXYTCLWWRPFPW-YIICPRIICV" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 ! lactate relationship: is_conjugate_base_of CHEBI:36665 ! 3-(6-hydroxyindol-3-yl)lactic acid [Term] id: CHEBI:27525 name: alpha-D-fucoside alt_id: CHEBI:10230 alt_id: CHEBI:22372 synonym: "alpha-D-Fucoside" EXACT [KEGG COMPOUND:] synonym: "alpha-D-fucosides" RELATED [ChEBI:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02472 "KEGG COMPOUND" is_a: CHEBI:24119 ! fucoside [Term] id: CHEBI:27526 name: 2-fluoroaniline alt_id: CHEBI:1095 alt_id: CHEBI:19575 alt_id: CHEBI:39639 alt_id: CHEBI:422230 def: "A derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate" [] synonym: "1-amino-2-fluorobenzene" RELATED [ChemIDplus:] synonym: "2-Fluoro-phenylamine" RELATED [ChEMBL:] synonym: "2-fluoroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Fluoroaniline" EXACT [KEGG COMPOUND:] synonym: "2-FLUOROANILINE" EXACT [PDBeChem:] synonym: "2-fluoroaniline" EXACT [PDBeChem:] synonym: "2-fluorobenzenamine" RELATED [ChemIDplus:] synonym: "C6H6FN" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTZQXOJYPFINKJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1F" RELATED SMILES [ChEBI:] synonym: "o-aminofluorobenzene" RELATED [ChEBI:] synonym: "o-fluoroaniline" RELATED [ChemIDplus:] xref: Beilstein:1524219 "Beilstein Registry Number" xref: ChemIDplus:348-54-9 "CAS Registry Number" xref: DrugBank:DB02403 "DrugBank" xref: KEGG COMPOUND:348-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C11010 "KEGG COMPOUND" xref: NIST Chemistry WebBook:348-54-9 "CAS Registry Number" xref: PDBeChem:1AN "PDBeChem" is_a: CHEBI:24069 ! fluoroaniline is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:27527 name: melibiitol alt_id: CHEBI:25181 alt_id: CHEBI:6732 def: "An alditol that has formula C12H24O11." [] synonym: "6-O-(1-deoxy-D-glucitol-1-yl)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-(D-gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "6-O-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "C12H24O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYZZIILDSAJNLZ-QZNPSGCDBN" RELATED InChIKey [ChEBI:] synonym: "Melibiitol" EXACT [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05399 "KEGG COMPOUND" is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:27528 name: 1-phenanthrol alt_id: CHEBI:19081 alt_id: CHEBI:667 def: "A phenanthrol that has formula C14H10O." [] synonym: "1-hydroxyphenanthrene" RELATED [ChemIDplus:] synonym: "1-phenanthrenol" RELATED [ChemIDplus:] synonym: "1-Phenanthrol" EXACT [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTBXZWADMKOZQJ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "phenanthren-1-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1869717 "Beilstein Registry Number" xref: ChEBI:c0450 "UM-BBD compID" xref: ChemIDplus:2433-56-9 "CAS Registry Number" xref: KEGG COMPOUND:2433-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C11432 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2433-56-9 "CAS Registry Number" is_a: CHEBI:25962 ! phenanthrol [Term] id: CHEBI:27529 name: P(1),P(2)-bis(5'-adenosyl) triphosphate alt_id: CHEBI:21996 alt_id: CHEBI:7873 def: "A purine ribonucleoside 5'-triphosphate compond having 5'adenosyl residues at the P(1)- and P(2)-positions." [] synonym: "C20H27N10O16P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(38,39)46-49(40,45-47(35,36)37)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/t7-,8-,11-,12-,13-,14-,19-,20-,49?/m1/s1/f/h35-36,38H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARWCWVFBZSAGRB-FMJNBIIWDN" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(=O)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "P(1),P(2)-bis(5'-adenosyl) trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "P1,P2-Bis(5'-adenosyl) triphosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04307 "KEGG COMPOUND" is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate [Term] id: CHEBI:27530 name: 4-hydroxy-2-oxohexanoic acid alt_id: CHEBI:1839 alt_id: CHEBI:20376 def: "Hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively." [] synonym: "4-hydroxy-2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-2-oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ALFQPWXBAWHVDP-BGGKNDAXCK" RELATED InChIKey [ChEBI:] xref: ChEBI:LMFA01050343 "LIPID MAPS instance" xref: KEGG COMPOUND:C06762 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:35970 ! 4-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:53800 ! 4-hydroxy-2-oxohexanoate [Term] id: CHEBI:27531 name: gibberellin A44 diacid alt_id: CHEBI:24246 alt_id: CHEBI:5348 def: "A C20-gibberellin that has formula C20H28O6." [] synonym: "(1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gibberellin A44 diacid" EXACT [KEGG COMPOUND:] synonym: "Gibberellin A44 open lactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=AXEUUXHMKSPQAI-UVCXDHKGDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:88373-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C06095 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170008 "LIPID MAPS instance" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:27532 name: Cysteine thioether alt_id: CHEBI:23510 alt_id: CHEBI:4051 is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:23509 ! cysteine derivative [Term] id: CHEBI:27533 name: beta-zeacarotene alt_id: CHEBI:10449 alt_id: CHEBI:22856 def: "A cyclic carotene that has formula C40H58." [] synonym: "7',8'-dihydro-beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Zeacarotene" EXACT [KEGG COMPOUND:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=MICBIPJWKDDGNL-FILYMEKXBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2571810 "Beilstein Registry Number" xref: KEGG COMPOUND:C05434 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070259 "LIPID MAPS instance" is_a: CHEBI:35163 ! cyclic carotene [Term] id: CHEBI:27534 name: 2-formylindan-1-one alt_id: CHEBI:1099 alt_id: CHEBI:19580 def: "A formylindanone that has formula C10H8O2." [] synonym: "1-oxo-2,3-dihydro-1H-indene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1-oxoindane-2-carbaldehyde" RELATED [IUPAC:] synonym: "2-Formyl-1-indanone" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)C1Cc2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NWROWRUAPHQSLF-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:1865293 "Beilstein Registry Number" xref: KEGG COMPOUND:56794-24-2 "CAS Registry Number" xref: KEGG COMPOUND:C07719 "KEGG COMPOUND" xref: UM-BBD:c0394 "UM-BBD compID" is_a: CHEBI:24094 ! formylindanone relationship: has_functional_parent CHEBI:17404 ! indan-1-one [Term] id: CHEBI:27535 name: alpha-D-mannoside alt_id: CHEBI:10262 alt_id: CHEBI:22405 synonym: "alpha-D-Mannoside" EXACT [KEGG COMPOUND:] synonym: "alpha-D-mannosides" RELATED [ChEBI:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02603 "KEGG COMPOUND" is_a: CHEBI:25169 ! mannoside [Term] id: CHEBI:27536 name: undecaprenyldiphospho-N-acetyl-(N-acetyl-D-glucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:13871 alt_id: CHEBI:22688 alt_id: CHEBI:27198 alt_id: CHEBI:9868 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:27537 name: trans-oct-2-enoyl-CoA alt_id: CHEBI:10732 alt_id: CHEBI:27078 synonym: "(2E)-Octenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CPSDNAXXKWVYIY-BERZTVQQDX" RELATED InChIKey [ChEBI:] synonym: "trans-2-octenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-Oct-2-enoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05276 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:27538 name: 4-chloroacetophenone alt_id: CHEBI:1801 alt_id: CHEBI:20330 is_a: CHEBI:22187 ! acetophenones is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:27539 name: isatin alt_id: CHEBI:24879 alt_id: CHEBI:294889 alt_id: CHEBI:43625 alt_id: CHEBI:5978 def: "The 2,3-diketo derivative of indole." [] synonym: "1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXDYKVIHCLTXOP-BGGKNDAXCO" RELATED InChIKey [ChEBI:] synonym: "indole-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "ISATIN" EXACT [PDBeChem:] synonym: "Isatin" EXACT [KEGG COMPOUND:] synonym: "O=C1Nc2ccccc2C1=O" RELATED SMILES [ChEBI:] xref: Beilstein:383659 "Beilstein Registry Number" xref: ChemIDplus:91-56-5 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:19834914 "PubMed citation" xref: Gmelin:165206 "Gmelin Registry Number" xref: KEGG COMPOUND:91-56-5 "CAS Registry Number" xref: KEGG COMPOUND:C11129 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-56-5 "CAS Registry Number" xref: PDBeChem:ISN "PDBeChem" is_a: CHEBI:24793 ! indoledione is_a: CHEBI:24829 ! indolones [Term] id: CHEBI:27540 name: hexanoyl-CoA alt_id: CHEBI:24575 alt_id: CHEBI:43306 alt_id: CHEBI:5703 def: "An acyl-CoA that has formula C27H46N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-hexanoate" RELATED [ChemIDplus:] synonym: "Hexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "hexanoyl-CoA" EXACT [ChEBI:] synonym: "Hexanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "InChI=1/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,40-41,43,45H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OEXFMSFODMQEPE-NIAXVYOBDX" RELATED InChIKey [ChEBI:] xref: Beilstein:78347 "Beilstein Registry Number" xref: ChemIDplus:5060-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C05270 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:27541 name: 3',5'-cyclic IMP alt_id: CHEBI:1328 alt_id: CHEBI:19830 def: "A 3',5'-cyclic purine nucleotide that has formula C10H11N4O7P." [] synonym: "3',5'-Cyclic IMP" EXACT [KEGG COMPOUND:] synonym: "C10H11N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclic IMP" RELATED [ChemIDplus:] synonym: "InChI=1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1/f/h16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMJWGQPYNRPLGA-UWUBZZMDDX" RELATED InChIKey [ChEBI:] synonym: "inosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Inosine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:] synonym: "inosine cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] xref: Beilstein:629329 "Beilstein Registry Number" xref: ChemIDplus:3545-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C00943 "KEGG COMPOUND" is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide [Term] id: CHEBI:27542 name: methyl oleate alt_id: CHEBI:25666 alt_id: CHEBI:7742 is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:16196 ! oleic acid [Term] id: CHEBI:27543 name: 9H-carbazole alt_id: CHEBI:23006 alt_id: CHEBI:40336 alt_id: CHEBI:491133 def: "A carbazole that has formula C12H9N." [] synonym: "9-azafluorene" RELATED [ChemIDplus:] synonym: "9H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "9H-CARBAZOLE" EXACT [PDBeChem:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)[nH]c1ccccc21" RELATED SMILES [ChEBI:] synonym: "carbazole" RELATED [ChemIDplus:] synonym: "dibenzo[b,d]pyrrole" RELATED [NIST Chemistry WebBook:] synonym: "dibenzopyrrole" RELATED [ChemIDplus:] synonym: "diphenylenimide" RELATED [ChemIDplus:] synonym: "diphenylenimine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJOBWOGCFQCDNV-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:3956 "Beilstein Registry Number" xref: ChemIDplus:86-74-8 "CAS Registry Number" xref: Gmelin:102490 "Gmelin Registry Number" xref: NIST Chemistry WebBook:86-74-8 "CAS Registry Number" xref: Patent:US2459135 "Patent" xref: Patent:US2464811 "Patent" xref: Patent:US2508791 "Patent" xref: Patent:US2891965 "Patent" xref: Patent:US2913397 "Patent" xref: Patent:US2921942 "Patent" xref: Patent:US3041349 "Patent" xref: Patent:US3085095 "Patent" xref: PDBeChem:9CA "PDBeChem" xref: UM-BBD:c0444 "UM-BBD compID" is_a: CHEBI:3391 ! carbazole relationship: is_tautomer_of CHEBI:36422 ! 3H-carbazole relationship: is_tautomer_of CHEBI:36423 ! 1H-carbazole relationship: is_tautomer_of CHEBI:36424 ! 4aH-carbazole relationship: is_tautomer_of CHEBI:36425 ! 8aH-carbazole [Term] id: CHEBI:27544 name: 3,5-dibromo-4-hydroxybenzoate alt_id: CHEBI:11705 alt_id: CHEBI:19897 def: "A monohydroxybenzoate that has formula C7H3Br2O3." [] synonym: "3,5-dibromo-4-hydroxy-benzoate" RELATED [UniProt:] synonym: "3,5-dibromo-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Br2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1/fC7H3Br2O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWAJJWKNLWZGJ-FSENOAHTCL" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Br)cc(cc1Br)C([O-])=O" RELATED SMILES [ChEBI:] xref: UM-BBD:3337-62-0 "CAS Registry Number" xref: UM-BBD:c0509 "UM-BBD compID" is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: has_functional_parent CHEBI:19391 ! 2,6-dibromophenol relationship: is_conjugate_base_of CHEBI:1395 ! 3,5-dibromo-4-hydroxybenzoic acid [Term] id: CHEBI:27545 name: 2,5-Dichlorohydroquinone alt_id: CHEBI:19376 alt_id: CHEBI:932 is_a: CHEBI:23700 ! dichlorohydroquinone [Term] id: CHEBI:27547 name: zeaxanthin alt_id: CHEBI:10108 alt_id: CHEBI:27361 def: "A carotenol that has formula C40H56O2." [] synonym: "(3R,3'R)-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKQXZKUSFCKOGQ-QAYBQHTQBL" RELATED InChIKey [ChEBI:] synonym: "Zeaxanthin" EXACT [KEGG COMPOUND:] xref: Beilstein:2068416 "Beilstein Registry Number" xref: ChemIDplus:144-68-3 "CAS Registry Number" xref: KEGG COMPOUND:C06098 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070261 "LIPID MAPS instance" is_a: CHEBI:23045 ! carotenol relationship: has_parent_hydride CHEBI:17579 ! beta-carotene relationship: has_role CHEBI:22586 ! antioxidant [Term] id: CHEBI:27548 name: D-galacturono-1,4-lactone alt_id: CHEBI:20979 alt_id: CHEBI:4154 is_a: CHEBI:37423 ! galacturonolactone relationship: has_functional_parent CHEBI:18024 ! D-galacturonic acid [Term] id: CHEBI:27549 name: O(6)-methyl-2'-deoxyguanosine alt_id: CHEBI:21995 alt_id: CHEBI:7711 is_a: CHEBI:17172 ! 2'-deoxyguanosine [Term] id: CHEBI:2755 name: anthragallol alt_id: CHEBI:421003 def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,2,3-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,3-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,3-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "anthragallic acid" RELATED [ChemIDplus:] synonym: "Anthragallol" EXACT [KEGG COMPOUND:] synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHKDJQYHVWSRLT-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2058042 "Beilstein Registry Number" xref: ChemIDplus:602-64-2 "CAS Registry Number" xref: Gmelin:1675819 "Gmelin Registry Number" xref: KEGG COMPOUND:602-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C10297 "KEGG COMPOUND" is_a: CHEBI:37488 ! trihydroxyanthraquinone [Term] id: CHEBI:27550 name: 3,6-anhydro-D-glucose alt_id: CHEBI:1412 alt_id: CHEBI:19913 def: "An anhydrohexose that has formula C6H10O5." [] synonym: "3,6-Anhydro-D-glucose" EXACT [ChEBI:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZYRMLAWNVOIEX-SLPGGIOYBI" RELATED InChIKey [ChEBI:] xref: Beilstein:82265 "Beilstein Registry Number" xref: ChemIDplus:7625-23-2 "CAS Registry Number" xref: KEGG COMPOUND:7625-23-2 "CAS Registry Number" xref: KEGG COMPOUND:C06478 "KEGG COMPOUND" is_a: CHEBI:22557 ! anhydrohexose relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:27551 name: 5-methylcytosine alt_id: CHEBI:20608 alt_id: CHEBI:2094 def: "A cytosine derivative having a methyl group at the 5-position." [] synonym: "4-amino-5-methyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "4-Amino-5-methyl-2-pyrimidinol" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-5-methylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methylcytosine" EXACT [KEGG COMPOUND:] synonym: "C5H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c[nH]c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/f/h7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LRSASMSXMSNRBT-KOOMONESCX" RELATED InChIKey [ChEBI:] xref: Beilstein:120387 "Beilstein Registry Number" xref: ChemIDplus:554-01-8 "CAS Registry Number" xref: KEGG COMPOUND:554-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C02376 "KEGG COMPOUND" xref: NIST Chemistry WebBook:554-01-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:27552 name: 4'-methoxy-5,7-dihydroxyflavonone alt_id: CHEBI:1733 alt_id: CHEBI:20258 is_a: CHEBI:38738 ! monomethoxyflavanone is_a: CHEBI:38749 ! dihydroxyflavanone relationship: has_functional_parent CHEBI:50202 ! naringenin [Term] id: CHEBI:27553 name: 3'-deoxydihydrostreptomycin 3'alpha,6-bisphosphate alt_id: CHEBI:1340 alt_id: CHEBI:19845 def: "A 3'-deoxydihydrostreptomycin that has formula C21H43N7O18P2." [] synonym: "(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-[(phosphonooxy)methyl]-alpha-L-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-deoxydihydrostreptomycin 3'alpha,6-bis(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1/f/h22,24,27-28,34-35,37-38H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GAODGIPKEKRVEC-QHIVDWKEDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04709 "KEGG COMPOUND" is_a: CHEBI:19848 ! 3'-deoxydihydrostreptomycin is_a: CHEBI:26787 ! streptomycin phosphate [Term] id: CHEBI:27554 name: alpha-D-glucosyl-(1->3)-beta-D-mannose alt_id: CHEBI:10247 alt_id: CHEBI:22391 def: "The beta-anomer of alpha-D-glucosyl-(1->3)-D-mannopyranose" [] synonym: "3-O-alpha-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucosyl-(1,3)-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-WPMDEUETBF" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04147 "KEGG COMPOUND" is_a: CHEBI:52996 ! alpha-D-glucosyl-(1->3)-D-mannopyranose [Term] id: CHEBI:27555 name: prostaglandin C2 alt_id: CHEBI:26319 alt_id: CHEBI:8508 def: "A prostaglandins C that has formula C20H30O4." [] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMBOTAQMTNMTBD-KKVRAGGJDO" RELATED InChIKey [ChEBI:] synonym: "PGC2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin C2" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05955 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010133 "LIPID MAPS instance" is_a: CHEBI:26336 ! prostaglandins C [Term] id: CHEBI:27556 name: 5alpha-cholestane-5,6beta-diol alt_id: CHEBI:20649 alt_id: CHEBI:2142 is_a: CHEBI:36851 ! 6beta-hydroxy steroid is_a: CHEBI:38194 ! 5alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:27557 name: 2''-nucleotidylkanamycin alt_id: CHEBI:19211 alt_id: CHEBI:820 is_a: CHEBI:24951 ! kanamycins is_a: CHEBI:36974 ! aminoglycoside phosphate [Term] id: CHEBI:27559 name: polyoxin B alt_id: CHEBI:26193 alt_id: CHEBI:8313 is_a: CHEBI:26194 ! polyoxins [Term] id: CHEBI:2756 name: anthracene-1,8,9-triol def: "An anthracenetriol that has formula C14H10O3." [] synonym: "1,8,9-anthratriol" RELATED [ChemIDplus:] synonym: "1,8,9-trihydroxyanthracene" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-9-anthranol" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxyanthranol" RELATED [NIST Chemistry WebBook:] synonym: "anthracene-1,8,9-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthralin" RELATED [KEGG COMPOUND:] synonym: "C14H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUTJCNNFTOIOGT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2cc3cccc(O)c3c(O)c12" RELATED SMILES [ChEBI:] xref: ChemIDplus:1976792 "Beilstein Registry Number" xref: ChemIDplus:480-22-8 "CAS Registry Number" xref: KEGG COMPOUND:480-22-8 "CAS Registry Number" xref: KEGG COMPOUND:C06831 "KEGG COMPOUND" xref: NIST Chemistry WebBook:480-22-8 "CAS Registry Number" is_a: CHEBI:37505 ! anthracenetriol relationship: is_tautomer_of CHEBI:37510 ! anthralin [Term] id: CHEBI:27560 name: boron atom alt_id: CHEBI:22915 alt_id: CHEBI:3152 def: "A boron group element atom that has formula B." [] synonym: "5B" RELATED [IUPAC:] synonym: "[B]" RELATED SMILES [ChEBI:] synonym: "B" RELATED [KEGG COMPOUND:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "Bor" RELATED [ChEBI:] synonym: "boracium" RELATED [ChEBI:] synonym: "bore" RELATED [ChEBI:] synonym: "boro" RELATED [ChEBI:] synonym: "boron" RELATED [ChEBI:] synonym: "boron" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron" RELATED [KEGG COMPOUND:] synonym: "InChI=1/B" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOXJGFHDIHLPTG-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-42-8 "CAS Registry Number" xref: KEGG COMPOUND:7440-42-8 "CAS Registry Number" xref: KEGG COMPOUND:C06266 "KEGG COMPOUND" xref: WebElements:B "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33317 ! boron group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27561 name: oxirane alt_id: CHEBI:24001 alt_id: CHEBI:4900 def: "A three-membered heterocycle of two carbon atoms and one oxygen atom." [] synonym: "1,2-Epoxyaethan" RELATED [ChemIDplus:] synonym: "1,2-epoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "Aethylenoxid" RELATED [ChemIDplus:] synonym: "Amprolene" RELATED [ChemIDplus:] synonym: "Anprolene" RELATED [NIST Chemistry WebBook:] synonym: "Anproline" RELATED [ChemIDplus:] synonym: "C1CO1" RELATED SMILES [ChEBI:] synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrooxirene" RELATED [ChemIDplus:] synonym: "Dimethylene oxide" RELATED [ChemIDplus:] synonym: "epoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "ethene oxide" RELATED [NIST Chemistry WebBook:] synonym: "Ethylene oxide" RELATED [KEGG COMPOUND:] synonym: "ETO" RELATED [ChemIDplus:] synonym: "InChI=1/C2H4O/c1-2-3-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IAYPIBMASNFSPL-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oxacyclopropane" RELATED [ChemIDplus:] synonym: "Oxane" RELATED [ChemIDplus:] synonym: "Oxidoethane" RELATED [ChemIDplus:] synonym: "oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "oxyde d'ethylene" RELATED [ChemIDplus:] synonym: "Oxyfume" RELATED [ChEBI:] xref: Beilstein:102378 "Beilstein Registry Number" xref: ChEBI:c0527 "UM-BBD compID" xref: ChemIDplus:75-21-8 "CAS Registry Number" xref: CiteXplore:3932500 "PubMed citation" xref: Gmelin:676 "Gmelin Registry Number" xref: KEGG COMPOUND:75-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C06548 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-21-8 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:27562 name: 20-hydroxy-20-oxo-leukotriene B4 alt_id: CHEBI:1289 alt_id: CHEBI:19794 def: "An icosatetraenedioic acid that has formula C20H30O6." [] synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Carboxy-leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "20-carboxy-LTB4" RELATED [LIPID MAPS:] synonym: "20-COOH-Leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "20-COOH-LTB4" RELATED [KEGG COMPOUND:] synonym: "5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid" RELATED [KEGG COMPOUND:] synonym: "C20H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXWGPVJGNOLNHT-WRASGOMVDV" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CCCC(O)=O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:80434-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C05950 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020016 "LIPID MAPS instance" is_a: CHEBI:36046 ! icosatetraenedioic acid relationship: has_functional_parent CHEBI:15647 ! leukotriene B4 [Term] id: CHEBI:27563 name: arsenic atom alt_id: CHEBI:22630 alt_id: CHEBI:2845 def: "A pnictogen that has formula As." [] synonym: "33As" RELATED [IUPAC:] synonym: "[As]" RELATED SMILES [ChEBI:] synonym: "Arsen" RELATED [ChemIDplus:] synonym: "arsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic" RELATED [ChEBI:] synonym: "Arsenic" RELATED [KEGG COMPOUND:] synonym: "arsenico" RELATED [ChEBI:] synonym: "arsenicum" RELATED [ChEBI:] synonym: "As" RELATED [KEGG COMPOUND:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "InChI=1/As" RELATED InChI [ChEBI:] synonym: "InChIKey=RQNWIZPPADIBDY-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-38-2 "CAS Registry Number" xref: KEGG COMPOUND:7440-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C06269 "KEGG COMPOUND" xref: WebElements:As "WebElements" is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27564 name: 2-amino-3-methyl-3,7-dihydro-6H-purin-6-one alt_id: CHEBI:20133 def: "A 3-methylguanine that has formula C6H7N5O." [] synonym: "2-amino-3-methyl-3,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c(N)nc(=O)c2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHBSBNYEHDQRCP-XLKFYZMLCZ" RELATED InChIKey [ChEBI:] synonym: "N(3)-methylguanine" RELATED [ChemIDplus:] xref: Beilstein:981316 "Beilstein Registry Number" xref: ChemIDplus:2958-98-7 "CAS Registry Number" is_a: CHEBI:1604 ! 3-methylguanine relationship: is_tautomer_of CHEBI:46892 ! 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one relationship: is_tautomer_of CHEBI:46893 ! 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one [Term] id: CHEBI:27565 name: 4-aminosalicylic acid alt_id: CHEBI:1789 alt_id: CHEBI:20320 alt_id: CHEBI:290484 alt_id: CHEBI:41152 def: "The 4-amino derivative of salicylic acid." [] synonym: "2-HYDROXY-4-AMINOBENZOIC ACID" RELATED [PDBeChem:] synonym: "4-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminosalicylate" RELATED [KEGG COMPOUND:] synonym: "4-Aminosalicylic acid" EXACT [KEGG COMPOUND:] synonym: "Aminosalicylic acid" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WUBBRNOQWQTFEX-KZFATGLACO" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "p-aminosalicylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Para-amino salicylic acid" RELATED [ChemIDplus:] synonym: "PAS" RELATED [ChemIDplus:] synonym: "Paser" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:473071 "Beilstein Registry Number" xref: ChemIDplus:65-49-6 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00233 "DrugBank" xref: Gmelin:306153 "Gmelin Registry Number" xref: KEGG COMPOUND:65-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C02518 "KEGG COMPOUND" xref: KEGG DRUG:D00162 "KEGG DRUG" xref: NIST Chemistry WebBook:65-49-6 "CAS Registry Number" xref: Patent:DE50835 "Patent" xref: Patent:US2844625 "Patent" xref: Patent:US427564 "Patent" xref: PDBeChem:BHA "PDBeChem" is_a: CHEBI:22495 ! aminobenzoic acid relationship: has_functional_parent CHEBI:16914 ! salicylic acid relationship: has_role CHEBI:33231 ! antitubercular drug [Term] id: CHEBI:27566 name: 6-prenylnaringenin alt_id: CHEBI:20756 alt_id: CHEBI:2234 relationship: has_functional_parent CHEBI:17846 ! (S)-naringenin [Term] id: CHEBI:27567 name: (R)-2-propylmalic acid alt_id: CHEBI:18647 alt_id: CHEBI:307 def: "A 2-propylmalic acid that has formula C7H12O5." [] synonym: "(2R)-2-hydroxy-2-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-(n-Propyl)-malate" RELATED [KEGG COMPOUND:] synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLURIVUFKOVPER-APRHAJLHDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03328 "KEGG COMPOUND" is_a: CHEBI:28652 ! 2-propylmalic acid [Term] id: CHEBI:27568 name: selenium atom alt_id: CHEBI:26627 alt_id: CHEBI:9091 def: "A chalcogen that has formula Se." [] synonym: "34Se" RELATED [IUPAC:] synonym: "[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se" RELATED InChI [ChEBI:] synonym: "InChIKey=BUGBHKTXTAQXES-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Se" RELATED [IUPAC:] synonym: "Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "Selen" RELATED [ChemIDplus:] synonym: "selenio" RELATED [ChEBI:] synonym: "selenium" RELATED [ChEBI:] synonym: "selenium" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenium" RELATED [KEGG COMPOUND:] xref: ChemIDplus:7782-49-2 "CAS Registry Number" xref: KEGG COMPOUND:7782-49-2 "CAS Registry Number" xref: KEGG COMPOUND:C01529 "KEGG COMPOUND" xref: WebElements:Se "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27569 name: arabinogalactan alt_id: CHEBI:22594 alt_id: CHEBI:2796 def: "A polysaccharide composed of repeating units of arabinosylgalactose." [] synonym: "AG" RELATED [ChEBI:] synonym: "Arabinogalactan" EXACT [KEGG COMPOUND:] synonym: "Arabinogalactoglycan" RELATED [KEGG COMPOUND:] synonym: "D-Galacto-L-arabinan" RELATED [ChEBI:] synonym: "Galactoarabinan" RELATED [ChEBI:] xref: ChemIDplus:9036-66-2 "CAS Registry Number" xref: CiteXplore:12368438 "PubMed citation" xref: KEGG COMPOUND:C00569 "KEGG COMPOUND" is_a: CHEBI:37165 ! galactan [Term] id: CHEBI:27570 name: histidine alt_id: CHEBI:24598 alt_id: CHEBI:252894 alt_id: CHEBI:5733 def: "An imidazole that has formula C6H9N3O2." [] synonym: "2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Histidin" RELATED [ChEBI:] synonym: "histidina" RELATED [ChEBI:] synonym: "histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Histidine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-PSPNOWEWCN" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:84087 "Beilstein Registry Number" xref: ChemIDplus:4998-57-6 "CAS Registry Number" xref: Gmelin:3656 "Gmelin Registry Number" xref: KEGG COMPOUND:C00768 "KEGG COMPOUND" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50338 ! 1H-imidazol-4-ylmethyl group relationship: is_conjugate_acid_of CHEBI:32529 ! histidinate(1-) relationship: is_conjugate_base_of CHEBI:32531 ! histidinium(1+) [Term] id: CHEBI:27571 name: 3-ketolactose alt_id: CHEBI:1567 alt_id: CHEBI:20097 is_a: CHEBI:24957 ! keto-disaccharide [Term] id: CHEBI:27572 name: (3-Arylcarbonyl)-alanine alt_id: CHEBI:18556 alt_id: CHEBI:193 is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:27573 name: silicon atom alt_id: CHEBI:26676 alt_id: CHEBI:9140 def: "A carbon group element atom that has formula Si." [] synonym: "14Si" RELATED [IUPAC:] synonym: "[Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED [IUPAC:] synonym: "Si" RELATED [KEGG COMPOUND:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "silicio" RELATED [ChEBI:] synonym: "silicium" RELATED [ChEBI:] synonym: "silicon" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon" RELATED [ChEBI:] synonym: "Silicon" RELATED [KEGG COMPOUND:] synonym: "Silizium" RELATED [ChEBI:] xref: ChemIDplus:7440-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C06263 "KEGG COMPOUND" xref: WebElements:Si "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33306 ! carbon group element atom [Term] id: CHEBI:27574 name: N(2)-succinyl-L-ornithine alt_id: CHEBI:21822 alt_id: CHEBI:45896 alt_id: CHEBI:7375 def: "A N2-acyl-L-ornithine that has formula C9H16N2O5." [] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1/f/h11,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWXQFHJBQHTHMK-BLHYSENYDX" RELATED InChIKey [ChEBI:] synonym: "N(2)-(3-carboxypropanoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Succinyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03415 "KEGG COMPOUND" xref: PDBeChem:SUO "PDBeChem" is_a: CHEBI:21815 ! N2-acyl-L-ornithine relationship: is_conjugate_acid_of CHEBI:58514 ! N(2)-succinyl-L-ornithinate(1-) [Term] id: CHEBI:27575 name: adenosine 5'-[gamma-thio]triphosphate alt_id: CHEBI:22243 alt_id: CHEBI:2476 alt_id: CHEBI:34527 alt_id: CHEBI:40663 alt_id: CHEBI:40964 def: "A nucleoside triphosphate analogue that has formula C10H16N5O12P3S." [] synonym: "(gamma-S)ATP" RELATED [ChemIDplus:] synonym: "5'-O-(hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-(3-thio)triphosphate" RELATED [ChemIDplus:] synonym: "Adenosine 5'-(gamma-thio)triphosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5'-O-(3-thiotriphosphate)" RELATED [ChemIDplus:] synonym: "Adenosine 5-O-(3-thiotriphophate)" RELATED [KEGG COMPOUND:] synonym: "ATP-gamma-S" RELATED [KEGG COMPOUND:] synonym: "ATP-gammaS" RELATED [ChEBI:] synonym: "C10H16N5O12P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-Thio-ATP" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1/f/h18,20,22-23H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLTUCYMLOPLUHL-YTXNILBYDX" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER" RELATED [PDBeChem:] xref: ChemIDplus:35094-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C04380 "KEGG COMPOUND" xref: PDBeChem:AGS "PDBeChem" xref: PDBeChem:ATG "PDBeChem" is_a: CHEBI:37413 ! nucleoside triphosphate analogue relationship: has_functional_parent CHEBI:15422 ! ATP [Term] id: CHEBI:27576 name: 19-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:19178 alt_id: CHEBI:796 def: "A 19-hydroxy steroid that has formula C19H26O3." [] synonym: "19-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "19-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "19-Hydroxyandrostenedione" RELATED [KEGG COMPOUND:] synonym: "19-hydroxyandrostenedione" RELATED [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGUHPTGEXRHMQQ-BGJMDTOEBJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:510-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C05290 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020067 "LIPID MAPS instance" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:36842 ! 19-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:27577 name: phosphoramidate ester alt_id: CHEBI:26050 alt_id: CHEBI:37718 alt_id: CHEBI:8144 synonym: "Phosphoamide" RELATED [KEGG COMPOUND:] synonym: "phosphoramidate esters" RELATED [ChEBI:] xref: KEGG COMPOUND:C01976 "KEGG COMPOUND" is_a: CHEBI:17102 ! phosphoramide is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:27578 name: alpha-amino-gamma-cyanobutanoic acid alt_id: CHEBI:10210 alt_id: CHEBI:22443 is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:27580 name: 5-ureidoimidazole-4-carboxylic acid alt_id: CHEBI:20631 alt_id: CHEBI:2126 def: "An imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position." [] synonym: "4-Ureido-5-imidazolecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "5-(carbamoylamino)-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Ureido-4-imidazole carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)/f/h8-10H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PQSKWIHIUOGLHX-MXYBQJLYCQ" RELATED InChIKey [ChEBI:] synonym: "NC(=O)Nc1[nH]cnc1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10653 "Beilstein Registry Number" xref: KEGG COMPOUND:C05515 "KEGG COMPOUND" is_a: CHEBI:38306 ! imidazole-4-carboxylic acid is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:27581 name: 7-hydroxy-6-methyl-8-D-ribityllumazine alt_id: CHEBI:20790 alt_id: CHEBI:2265 def: "A D-ribityl derivative of lumazine." [] synonym: "1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxy-6-methyl-8-ribityl lumazine" RELATED [KEGG COMPOUND:] synonym: "C12H16N4O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H18N4O7" RELATED FORMULA [ChEBI:] synonym: "CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2nc(O)nc(O)c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,13,17-20,22H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UYGDOCVXLOFAEN-OHSFPJMMDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05995 "KEGG COMPOUND" is_a: CHEBI:26373 ! pteridines relationship: has_functional_parent CHEBI:16489 ! lumazine [Term] id: CHEBI:27582 name: 16alpha-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:19162 alt_id: CHEBI:774 def: "A 16alpha-hydroxy steroid that has formula C19H26O3." [] synonym: "16alpha-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "16alpha-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "4-Androsten-16alpha-ol-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "4-androsten-16alpha-ol-3,17-dione" RELATED [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSBCZTXGVMMZOT-NBBHSKLNBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:63-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C05140 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020065 "LIPID MAPS instance" is_a: CHEBI:16799 ! 16alpha-hydroxy steroid is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:27583 name: 2-dehydro-D-glucono-1,5-lactone alt_id: CHEBI:1067 alt_id: CHEBI:19540 is_a: CHEBI:37427 ! ketoaldonolactone relationship: has_functional_parent CHEBI:27469 ! 2-dehydro-D-gluconic acid [Term] id: CHEBI:27584 name: aldosterone alt_id: CHEBI:111212 alt_id: CHEBI:113518 alt_id: CHEBI:118053 alt_id: CHEBI:22306 alt_id: CHEBI:2563 alt_id: CHEBI:40919 alt_id: CHEBI:448559 def: "A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney." [] synonym: "(+)-aldosterone" RELATED [NIST Chemistry WebBook:] synonym: "(11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al" RELATED [NIST Chemistry WebBook:] synonym: "11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al" RELATED [KEGG COMPOUND:] synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "ALDOSTERONE" EXACT [PDBeChem:] synonym: "Aldosterone" EXACT [KEGG COMPOUND:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PQSUYGKTWSAVDQ-ZVIOFETBBV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3224996 "Beilstein Registry Number" xref: ChemIDplus:52-39-1 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: KEGG COMPOUND:52-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C01780 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030026 "LIPID MAPS instance" xref: NIST Chemistry WebBook:52-39-1 "CAS Registry Number" xref: PDBeChem:AS4 "PDBeChem" is_a: CHEBI:25354 ! mineralocorticoid is_a: CHEBI:26764 ! steroid hormone is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:36887 ! 18-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:27585 name: selenomethionine alt_id: CHEBI:26638 alt_id: CHEBI:9098 def: "A member of the selenomethionines that has formula C5H11NO2Se." [] synonym: "2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanoic acid, 2-amino-4-(methylseleno)-" RELATED [NIST Chemistry WebBook:] synonym: "C5H11NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Se]CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFAYQIBOAGBLC-QDQILVOLCL" RELATED InChIKey [ChEBI:] synonym: "Selenomethionine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1464-42-2 "CAS Registry Number" xref: KEGG COMPOUND:C05335 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1464-42-2 "CAS Registry Number" is_a: CHEBI:26629 ! selenoamino acid is_a: CHEBI:26640 ! selenomethionines [Term] id: CHEBI:27586 name: beta-L-rhamnose alt_id: CHEBI:10424 alt_id: CHEBI:22819 def: "A L-rhamnose that has formula C6H12O5." [] synonym: "6-deoxy-beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "beta-L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Rhamnose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-YJRYQGEOBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02338 "KEGG COMPOUND" is_a: CHEBI:16055 ! L-rhamnose [Term] id: CHEBI:27587 name: garbanzol alt_id: CHEBI:24200 alt_id: CHEBI:5275 is_a: CHEBI:38739 ! trihydroxyflavanone [Term] id: CHEBI:27588 name: 4-hydroxycinnamyl alcohol 4-beta-D-glucoside alt_id: CHEBI:1862 alt_id: CHEBI:20406 def: "A cinnamyl alcohol beta-D-glucoside that has formula C15H20O7." [] synonym: "4-(3-hydroxyprop-1-en-1-yl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxycinnamyl alcohol 4-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C15H20O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/t11-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRVXJSNSTGEXDX-UXXRCYHCBP" RELATED InChIKey [ChEBI:] synonym: "OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05855 "KEGG COMPOUND" is_a: CHEBI:20346 ! cinnamyl alcohol beta-D-glucoside relationship: has_functional_parent CHEBI:28386 ! 4-hydroxycinnamyl alcohol [Term] id: CHEBI:27589 name: procyanidin B4 alt_id: CHEBI:26268 alt_id: CHEBI:8447 is_a: CHEBI:23053 ! catechin [Term] id: CHEBI:27590 name: 7-hydroxyflavanone 7-O-beta-D-glucoside alt_id: CHEBI:24037 alt_id: CHEBI:5071 def: "A flavanone 7-O-beta-D-glucoside that has formula C21H22O8." [] synonym: "4-oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Flavanone 7-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "Flavanone 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMCYOSTTZQBAP-UZQFATADBH" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:62375 "Beilstein Registry Number" xref: KEGG COMPOUND:C04007 "KEGG COMPOUND" is_a: CHEBI:13637 ! flavanone 7-O-beta-D-glucoside [Term] id: CHEBI:27592 name: ectoine alt_id: CHEBI:23898 alt_id: CHEBI:4756 alt_id: CHEBI:49406 def: "A pyrimidinemonocarboxylic acid that has formula C6H10N2O2." [] synonym: "(+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=N[C@@H](CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Ectoine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXNXVUDBPYKBA-VFDKKNNSDV" RELATED InChIKey [ChEBI:] xref: Beilstein:7288977 "Beilstein Registry Number" xref: ChemIDplus:96702-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C06231 "KEGG COMPOUND" is_a: CHEBI:26447 ! pyrimidinemonocarboxylic acid relationship: is_tautomer_of CHEBI:58515 ! ectoine zwitterion [Term] id: CHEBI:27593 name: 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:1762 alt_id: CHEBI:20284 is_a: CHEBI:35951 ! dioxo monocarboxylic acids relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:27594 name: carbon atom alt_id: CHEBI:23009 alt_id: CHEBI:3399 def: "A carbon group element atom that has formula C." [] synonym: "6C" RELATED [IUPAC:] synonym: "[C]" RELATED SMILES [ChEBI:] synonym: "C" RELATED [IUPAC:] synonym: "C" RELATED [KEGG COMPOUND:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon" RELATED [ChEBI:] synonym: "carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbon" RELATED [KEGG COMPOUND:] synonym: "carbone" RELATED [ChEBI:] synonym: "carbonium" RELATED [ChEBI:] synonym: "carbono" RELATED [ChEBI:] synonym: "InChI=1/C" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Kohlenstoff" RELATED [ChEBI:] xref: ChemIDplus:7440-44-0 "CAS Registry Number" xref: KEGG COMPOUND:7440-44-0 "CAS Registry Number" xref: KEGG COMPOUND:C06265 "KEGG COMPOUND" xref: WebElements:C "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33306 ! carbon group element atom relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:27595 name: 11-epi-prostaglandin F2alpha alt_id: CHEBI:19125 alt_id: CHEBI:730 synonym: "(5Z,13E,15S)-9alpha,11beta,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-epi-PGF2a" RELATED [KEGG COMPOUND:] synonym: "11-epi-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "11-epi-Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "11-epi-Prostaglandin F2alpha" EXACT [KEGG COMPOUND:] synonym: "11beta-PGF2alpha" RELATED [LIPID MAPS:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-NUZLDBIKDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05959 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010036 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15553 ! prostaglandin F2alpha [Term] id: CHEBI:27596 name: N(pros)-methyl-L-histidine alt_id: CHEBI:19854 alt_id: CHEBI:21445 alt_id: CHEBI:7067 def: "A methyl-L-histidine that has formula C7H11N3O2." [] synonym: "(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid" RELATED [IUPAC:] synonym: "1-Methylhistidine" RELATED [KEGG COMPOUND:] synonym: "3-methylhistidine" RELATED [ChemIDplus:] synonym: "C7H11N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cncc1C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JDHILDINMRGULE-LBISWHJPDF" RELATED InChIKey [ChEBI:] synonym: "N(pai)-Methyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "N(pros)-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:83651 "Beilstein Registry Number" xref: ChemIDplus:368-16-1 "CAS Registry Number" xref: Gmelin:1568650 "Gmelin Registry Number" xref: KEGG COMPOUND:C01152 "KEGG COMPOUND" is_a: CHEBI:50598 ! methyl-L-histidine [Term] id: CHEBI:27597 name: 3-(5-hydroxyindol-3-yl)pyruvic acid alt_id: CHEBI:20587 alt_id: CHEBI:2073 is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:27598 name: physcion 8-gentiobioside alt_id: CHEBI:26107 alt_id: CHEBI:8184 def: "A gentiobioside that has formula C28H32O15." [] synonym: "8-hydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H32O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMXXCMGLMRYEQD-BFTLVBKUBH" RELATED InChIKey [ChEBI:] synonym: "Physcion 8-gentiobioside" EXACT [KEGG COMPOUND:] synonym: "Physcion 8-O-beta-D-gentiobioside" RELATED [KEGG COMPOUND:] synonym: "Physcion diglucoside" RELATED [KEGG COMPOUND:] xref: Beilstein:5692919 "Beilstein Registry Number" xref: ChemIDplus:84268-38-2 "CAS Registry Number" xref: KEGG COMPOUND:84268-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C10382 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13040012 "LIPID MAPS instance" is_a: CHEBI:24215 ! gentiobioside relationship: has_functional_parent CHEBI:38167 ! physcion [Term] id: CHEBI:27599 name: 3'-deoxydihydrostreptomycin 3''-phosphate alt_id: CHEBI:1339 alt_id: CHEBI:19844 def: "A 3'-deoxydihydrostreptomycin that has formula C21H42N7O14P." [] synonym: "3'-Deoxydihydrostreptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O14P" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1/f/h22,24,27-28,35-36H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IVYIIYNMXYWZJH-RRUQHFMSDY" RELATED InChIKey [ChEBI:] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{3,5-dideoxy-2-O-(2-deoxy-2-methylamino-3-O-phosphono-alpha-L-glucopyranosyl)-3-hydroxymethyl-alpha-L-arabinofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04526 "KEGG COMPOUND" is_a: CHEBI:19848 ! 3'-deoxydihydrostreptomycin is_a: CHEBI:26787 ! streptomycin phosphate [Term] id: CHEBI:2760 name: 3,4,5-trimethoxyphenol def: "A phenol that has formula C9H12O4." [] synonym: "3,4,5-Trimethoxyphenol" EXACT [KEGG COMPOUND:] synonym: "3,4,5-trimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Antiarol" RELATED [KEGG COMPOUND:] synonym: "C9H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTCDZPUMZAZMSB-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:642-71-7 "CAS Registry Number" xref: KEGG COMPOUND:642-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C10765 "KEGG COMPOUND" xref: NIST Chemistry WebBook:642-71-7 "CAS Registry Number" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:27600 name: 4-hydroxyphthalic acid alt_id: CHEBI:1882 alt_id: CHEBI:20427 relationship: has_functional_parent CHEBI:29069 ! phthalic acid [Term] id: CHEBI:27601 name: pteridine alt_id: CHEBI:26372 alt_id: CHEBI:8626 def: "An ortho-fused heteroarene that has formula C6H4N4." [] synonym: "1,3,5,8-tetraazanaphthalene" RELATED [ChemIDplus:] synonym: "azinepurine" RELATED [ChemIDplus:] synonym: "c1cnc2ncncc2n1" RELATED SMILES [ChEBI:] synonym: "C6H4N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPNGPNLZQNNVQM-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "pteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pteridine" EXACT [KEGG COMPOUND:] xref: Beilstein:115341 "Beilstein Registry Number" xref: ChemIDplus:91-18-9 "CAS Registry Number" xref: Gmelin:364077 "Gmelin Registry Number" xref: KEGG COMPOUND:91-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C07581 "KEGG COMPOUND" is_a: CHEBI:26373 ! pteridines is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:27602 name: O-alpha-D-glucosyl poly(glycerol phosphate) alt_id: CHEBI:10252 alt_id: CHEBI:12324 alt_id: CHEBI:22395 def: "A poly(glycerol phosphate) compound having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units." [] synonym: "alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly{oxy[2-(beta-D-glucopyranosyloxy)propane-1,3-diyl]oxy(hydroxyphosphoryl)}" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucosylpoly(glycerol phosphate)" RELATED [KEGG COMPOUND:] synonym: "C9H19O11P(C3H7O5P)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/t6?,7?,8-,9-,10+,11-,12+/m1/s1/f/h19-20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVGGAOGCVJSXBB-GYEWDPSJDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04508 "KEGG COMPOUND" is_a: CHEBI:15943 ! poly(glycerol phosphate) is_a: CHEBI:53590 ! glycopolymer [Term] id: CHEBI:27603 name: 1(F)-alpha-D-galactosylraffinose alt_id: CHEBI:11370 alt_id: CHEBI:19201 alt_id: CHEBI:815 def: "A tetrasaccharide that has formula C24H42O21." [] synonym: "1F-alpha-D-galactosylraffinose" RELATED [ChEBI:] synonym: "1F-alpha-D-Galactosylraffinose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGKIRQHUZIZMIP-XNSRJBNMBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03971 "KEGG COMPOUND" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:27604 name: Peptidyl-L-alanine alt_id: CHEBI:25910 alt_id: CHEBI:8009 is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:27605 name: D-psicose alt_id: CHEBI:21071 alt_id: CHEBI:4227 def: "A psicose that has formula C6H12O6." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Allulose" RELATED [KEGG COMPOUND:] synonym: "D-Altrulose" RELATED [KEGG COMPOUND:] synonym: "D-erythro-Hexulose" RELATED [KEGG COMPOUND:] synonym: "D-Pseudofructose" RELATED [KEGG COMPOUND:] synonym: "D-Psi" RELATED [JCBN:] synonym: "D-Psicose" EXACT [ChemIDplus:] synonym: "D-psicose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Psicose" EXACT [KEGG COMPOUND:] synonym: "D-ribo-2-Hexulose" RELATED [KEGG COMPOUND:] synonym: "D-ribo-2-Ketohexulose" RELATED [KEGG COMPOUND:] synonym: "D-ribo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-PUFIMZNGBH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:551-68-8 "CAS Registry Number" xref: KEGG COMPOUND:551-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C06468 "KEGG COMPOUND" is_a: CHEBI:33951 ! psicose [Term] id: CHEBI:27606 name: D-glucosyllipopolysaccharide alt_id: CHEBI:21012 alt_id: CHEBI:4176 is_a: CHEBI:24290 ! glucosyllipopolysaccharide [Term] id: CHEBI:27607 name: thymol alt_id: CHEBI:138579 alt_id: CHEBI:27006 alt_id: CHEBI:43365 alt_id: CHEBI:9581 synonym: "1-hydroxy-5-methyl-2-isopropylbenzene" RELATED [ChemIDplus:] synonym: "2-isopropyl-5-methylphenol" RELATED [ChemIDplus:] synonym: "3-p-cymenol" RELATED [ChemIDplus:] synonym: "5-METHYL-2-(1-METHYLETHYL)PHENOL" RELATED [PDBeChem:] synonym: "5-methyl-2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-2-isopropylphenol" RELATED [NIST Chemistry WebBook:] synonym: "6-isopropyl-3-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "6-isopropyl-m-cresol" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MGSRCZKZVOBKFT-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Thymol" EXACT [KEGG COMPOUND:] xref: ChemIDplus:89-83-8 "CAS Registry Number" xref: KEGG COMPOUND:89-83-8 "CAS Registry Number" xref: KEGG COMPOUND:C09908 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090029 "LIPID MAPS instance" xref: NIST Chemistry WebBook:89-83-8 "CAS Registry Number" xref: PDBeChem:IPB "PDBeChem" relationship: has_parent_hydride CHEBI:28768 ! p-cymene relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:27608 name: beta-Aminopropion aldehyde alt_id: CHEBI:10350 alt_id: CHEBI:22830 is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:27609 name: coproporphyrin III alt_id: CHEBI:23384 alt_id: CHEBI:3877 def: "A coproporphyrin that has formula C36H38N4O8." [] synonym: "3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid" RELATED [JCBN:] synonym: "C36H38N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Coproporphyrin III" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h41,43,45,47H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFCYWSMNRLXLX-WIDXWHOHDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05770 "KEGG COMPOUND" is_a: CHEBI:23388 ! coproporphyrin [Term] id: CHEBI:2761 name: dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate def: "An antimony coordination entity that has formula C8H10K2O15Sb2." [] synonym: "[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O" RELATED SMILES [ChEBI:] synonym: "Antimony potassium tartrate" RELATED [KEGG COMPOUND:] synonym: "C8H10K2O15Sb2" RELATED FORMULA [ChEBI:] synonym: "C8H4O12Sb2.3H2O.2K" RELATED FORMULA [KEGG COMPOUND:] synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-) trihydrate" RELATED [IUPAC:] synonym: "InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=WBTCZEPSIIFINA-KDLZERHZCZ" RELATED InChIKey [ChEBI:] synonym: "tartar emetic" RELATED [ChemIDplus:] synonym: "Tartox" RELATED [ChemIDplus:] synonym: "tartrated antimony" RELATED [ChemIDplus:] xref: ChemIDplus:28300-74-5 "CAS Registry Number" xref: Gmelin:1332600 "Gmelin Registry Number" xref: KEGG COMPOUND:28300-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C11340 "KEGG COMPOUND" xref: KEGG DRUG:D02959 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:50007 ! antimony coordination entity relationship: has_role CHEBI:38941 ! schistosomicide drug [Term] id: CHEBI:27610 name: cyclohexa-2,5-diene-1-carbonyl-CoA alt_id: CHEBI:23462 alt_id: CHEBI:4006 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-2,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1" RELATED SMILES [ChEBI:] synonym: "Cyclohex-2,5-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-2,5-diene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Cyclohex-2,5-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-2,5-dienecarboxyl-CoA" RELATED [UM-BBD:] synonym: "InChI=1/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHVYLQATKJQWLV-RVXHXRGRDU" RELATED InChIKey [ChEBI:] xref: ChEBI:c0213 "UM-BBD compID" xref: KEGG COMPOUND:C09809 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:27611 name: D-gulose alt_id: CHEBI:21033 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-Gul" RELATED [JCBN:] synonym: "D-gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-gulose" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:4205-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:4205-23-6 "CAS Registry Number" is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:37691 ! gulose [Term] id: CHEBI:27612 name: hydantoin alt_id: CHEBI:24625 alt_id: CHEBI:304451 alt_id: CHEBI:5773 def: "An imidazolidine-2,4-dione that has formula C3H4N2O2." [] synonym: "2,4(3H,5H)-imidazoledione" RELATED [NIST Chemistry WebBook:] synonym: "2,4-imidazolidinedione" RELATED [NIST Chemistry WebBook:] synonym: "C3H4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycolylurea" RELATED [KEGG COMPOUND:] synonym: "Hydantoin" EXACT [KEGG COMPOUND:] synonym: "imidazole-2,4(3H,5H)-dione" RELATED [ChemIDplus:] synonym: "imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJRBRSLFGCUECM-NUMVZRSTCU" RELATED InChIKey [ChEBI:] synonym: "O=C1CNC(=O)N1" RELATED SMILES [ChEBI:] xref: Beilstein:110598 "Beilstein Registry Number" xref: ChemIDplus:461-72-3 "CAS Registry Number" xref: Gmelin:101266 "Gmelin Registry Number" xref: KEGG COMPOUND:461-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C05146 "KEGG COMPOUND" xref: NIST Chemistry WebBook:461-72-3 "CAS Registry Number" is_a: CHEBI:24628 ! imidazolidine-2,4-dione [Term] id: CHEBI:27613 name: amygdalin alt_id: CHEBI:22537 alt_id: CHEBI:2690 alt_id: CHEBI:552612 def: "A gentiobioside that has formula C20H27NO11." [] synonym: "[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Amygdalin" EXACT [KEGG COMPOUND:] synonym: "amygdaloside" RELATED [ChemIDplus:] synonym: "C20H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUCIJNAGGSZNQT-SWRVSKMJBD" RELATED InChIKey [ChEBI:] synonym: "mandelonitrile-beta-gentiobioside" RELATED [ChemIDplus:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:29883-15-6 "CAS Registry Number" xref: KEGG COMPOUND:29883-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C08325 "KEGG COMPOUND" is_a: CHEBI:24215 ! gentiobioside relationship: has_functional_parent CHEBI:25150 ! prunasin [Term] id: CHEBI:27614 name: diginatin alt_id: CHEBI:23724 alt_id: CHEBI:4545 def: "A cardenolide glycoside that has formula C41H64O15." [] synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "C41H64O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diginatigenin 3-O-tridigitoxoside" RELATED [KEGG COMPOUND:] synonym: "Diginatin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AASCKLXRKILUGL-KDVLELMDBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52589-12-5 "CAS Registry Number" xref: KEGG COMPOUND:52589-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C08861 "KEGG COMPOUND" is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_functional_parent CHEBI:38095 ! diginatigenin [Term] id: CHEBI:27615 name: (2-naphthyl)methanol alt_id: CHEBI:173 alt_id: CHEBI:18528 alt_id: CHEBI:19650 alt_id: CHEBI:353240 def: "A naphthylmethanol that has formula C11H10O." [] synonym: "(2-Naphthyl)methanol" EXACT [KEGG COMPOUND:] synonym: "(naphthalen-2-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymethylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "2-Naphthalenemethanol" RELATED [KEGG COMPOUND:] synonym: "2-naphthylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MFGWMAAZYZSWMY-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "naphthalen-2-yl-methanol" RELATED [UM-BBD:] synonym: "OCc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1592-38-7 "CAS Registry Number" xref: KEGG COMPOUND:1592-38-7 "CAS Registry Number" xref: KEGG COMPOUND:C02909 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1592-38-7 "CAS Registry Number" xref: UM-BBD:c0700 "UM-BBD compID" is_a: CHEBI:38138 ! naphthylmethanol [Term] id: CHEBI:27616 name: psoralen alt_id: CHEBI:26368 alt_id: CHEBI:378534 alt_id: CHEBI:8615 def: "A member of the psoralens that has formula C11H6O3." [] synonym: "3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "6,7-furanocoumarin" RELATED [NIST Chemistry WebBook:] synonym: "6-hydroxy-5-benzofuranacrylic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ficusin" RELATED [KEGG COMPOUND:] synonym: "furo[2',3':7,6]coumarin" RELATED [NIST Chemistry WebBook:] synonym: "furo[4',5':6,7]coumarin" RELATED [NIST Chemistry WebBook:] synonym: "furocoumarin" RELATED [ChemIDplus:] synonym: "InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O=c1ccc2cc3ccoc3cc2o1" RELATED SMILES [ChEBI:] synonym: "Psoralen" EXACT [KEGG COMPOUND:] synonym: "psoralene" RELATED [ChEBI:] xref: Beilstein:152784 "Beilstein Registry Number" xref: ChemIDplus:66-97-7 "CAS Registry Number" xref: KEGG COMPOUND:66-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C09305 "KEGG COMPOUND" xref: NIST Chemistry WebBook:66-97-7 "CAS Registry Number" is_a: CHEBI:26369 ! psoralens [Term] id: CHEBI:27617 name: Monensin alt_id: CHEBI:25376 alt_id: CHEBI:6973 is_a: CHEBI:26179 ! polyether antibiotic [Term] id: CHEBI:27618 name: chalcone alt_id: CHEBI:23085 alt_id: CHEBI:3571 def: "A styrene that has formula C15H12O." [] synonym: "1,3-Diphenyl-2-propen-1-one" RELATED [KEGG COMPOUND:] synonym: "1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1ccccc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "alpha-benzylideneacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "Benzylideneacetophenone" RELATED [KEGG COMPOUND:] synonym: "beta-benzoylstyrene" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenylacrylophenone" RELATED [NIST Chemistry WebBook:] synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chalcone" EXACT [KEGG COMPOUND:] synonym: "Chalkon" RELATED [ChEBI:] synonym: "InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQFBYFPFKXHELB-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "styryl phenyl ketone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:509985 "Beilstein Registry Number" xref: ChemIDplus:94-41-7 "CAS Registry Number" xref: Gmelin:29124 "Gmelin Registry Number" xref: KEGG COMPOUND:94-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C01484 "KEGG COMPOUND" xref: NIST Chemistry WebBook:94-41-7 "CAS Registry Number" is_a: CHEBI:23086 ! chalcones is_a: CHEBI:26799 ! styrenes [Term] id: CHEBI:27619 name: heparin glucosamine alt_id: CHEBI:24503 alt_id: CHEBI:5665 is_a: CHEBI:24505 ! heparins [Term] id: CHEBI:27620 name: makisterone B alt_id: CHEBI:25113 alt_id: CHEBI:6648 def: "A 14alpha-hydroxy steroid that has formula C28H46O7." [] synonym: "(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO" RELATED SMILES [ChEBI:] synonym: "C28H46O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJISPMMPECVLMY-CSUDGKPCBS" RELATED InChIKey [ChEBI:] synonym: "Makisterone B" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:20512-31-6 "CAS Registry Number" xref: KEGG COMPOUND:C08829 "KEGG COMPOUND" is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid [Term] id: CHEBI:27621 name: L-Arginine ester alt_id: CHEBI:21237 alt_id: CHEBI:6186 is_a: CHEBI:46874 ! alpha-amino acid ester [Term] id: CHEBI:27622 name: vanillylmandelate alt_id: CHEBI:1573 alt_id: CHEBI:20105 def: "The conjugate base of vanillylmandelic acid." [] synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methoxy-4-hydroxymandelate" RELATED [KEGG COMPOUND:] synonym: "C9H9O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1/fC9H9O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGQCWMIAEPEHNQ-GGMDSJJACR" RELATED InChIKey [ChEBI:] synonym: "vanilmandelate" RELATED [ChEBI:] xref: KEGG COMPOUND:C05584 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:25147 ! mandelate [Term] id: CHEBI:27623 name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid alt_id: CHEBI:334584 alt_id: CHEBI:45142 alt_id: CHEBI:8628 def: "A pteroic acid that has formula C14H12N6O3." [] synonym: "4-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h21-22H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-HMBCAMDGCH" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1" RELATED SMILES [ChEBI:] synonym: "p-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "Pteroic acid" RELATED [KEGG COMPOUND:] synonym: "PTEROIC ACID" RELATED [PDBeChem:] xref: Beilstein:568723 "Beilstein Registry Number" xref: ChemIDplus:119-24-4 "CAS Registry Number" xref: KEGG COMPOUND:119-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C07582 "KEGG COMPOUND" xref: PDBeChem:PT1 "PDBeChem" is_a: CHEBI:38794 ! pteroic acid relationship: has_functional_parent CHEBI:18265 ! 2-aminopteridin-4-ol relationship: is_conjugate_acid_of CHEBI:26376 ! 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate relationship: is_conjugate_base_of CHEBI:40856 ! 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium relationship: is_tautomer_of CHEBI:37055 ! 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid relationship: is_tautomer_of CHEBI:37066 ! 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid [Term] id: CHEBI:27624 name: prostaglandin B1 alt_id: CHEBI:26316 alt_id: CHEBI:8506 def: "A prostaglandins B that has formula C20H32O4." [] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-8(12),13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=C(CCCCCCC(O)=O)C(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBHMPNRDOVPQIN-MGZSWRILDQ" RELATED InChIKey [ChEBI:] synonym: "PGB1" RELATED [ChemIDplus:] synonym: "Prostaglandin B1" EXACT [KEGG COMPOUND:] xref: ChemIDplus:13345-51-2 "CAS Registry Number" xref: KEGG COMPOUND:13345-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C00959 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010131 "LIPID MAPS instance" is_a: CHEBI:26335 ! prostaglandins B [Term] id: CHEBI:27625 name: alpha-D-glucosamine 1-phosphate alt_id: CHEBI:12316 alt_id: CHEBI:20994 alt_id: CHEBI:4163 alt_id: CHEBI:42868 def: "A glucosamine phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "GLUCOSAMINE 1-PHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YMJBYRVFGYXULK-FSINZILFDC" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:22947 "Beilstein Registry Number" xref: KEGG COMPOUND:C06156 "KEGG COMPOUND" xref: PDBeChem:GP1 "PDBeChem" is_a: CHEBI:24269 ! glucosamine phosphate relationship: has_functional_parent CHEBI:44678 ! alpha-D-glucosamine relationship: is_conjugate_acid_of CHEBI:58516 ! alpha-D-glucosamine 1-phosphate(1-) [Term] id: CHEBI:27626 name: 3,4-dehydrothiomorpholine-3-carboxylic acid alt_id: CHEBI:11687 alt_id: CHEBI:1370 alt_id: CHEBI:19871 def: "A 1,4-thiazine that has formula C5H7NO2S." [] synonym: "3,4-dehydro-1,4-thiomorpholine-3-carboxylate" RELATED [ChEBI:] synonym: "3,4-Dehydrothiomorpholine-3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3,4-dehydrothiomorpholine-3-carboxylate" RELATED [ChEBI:] synonym: "5,6-dihydro-2H-1,4-thiazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2S" RELATED FORMULA [ChEBI:] synonym: "C5H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXJCQXGAHSUJC-QDQILVOLCK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1=NCCSC1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04445 "KEGG COMPOUND" is_a: CHEBI:36223 ! thiomorpholinemonocarboxylic acid is_a: CHEBI:46976 ! 1,4-thiazine relationship: is_conjugate_acid_of CHEBI:58517 ! 3,4-dehydrothiomorpholine-3-carboxylate [Term] id: CHEBI:27628 name: p-Cumic alcohol alt_id: CHEBI:10622 alt_id: CHEBI:25823 is_a: CHEBI:22743 ! benzyl alcohols [Term] id: CHEBI:27629 name: 2-acyl-1-linoleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:25050 alt_id: CHEBI:6481 is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:27630 name: precorrin-5 alt_id: CHEBI:14874 alt_id: CHEBI:26224 alt_id: CHEBI:8374 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction." [] synonym: "3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H54N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1/f/h51,53,55,57,59,61,63,65H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUPXZNRNMLYOGK-NUOHCIERDA" RELATED InChIKey [ChEBI:] synonym: "Precorrin 5" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06416 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin relationship: is_conjugate_acid_of CHEBI:58518 ! precorrin-5(8-) [Term] id: CHEBI:27631 name: 5-Hydroxyindoleacetylglycine alt_id: CHEBI:20586 alt_id: CHEBI:2072 is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:27632 name: acetophenone alt_id: CHEBI:116741 alt_id: CHEBI:22186 alt_id: CHEBI:2403 alt_id: CHEBI:40490 def: "A methyl ketone that has formula C8H8O." [] synonym: "1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phenylethanone" RELATED [ChEBI:] synonym: "1-Phenylethanone" RELATED [KEGG COMPOUND:] synonym: "Acetophenone" EXACT [KEGG COMPOUND:] synonym: "Acetylbenzene" RELATED [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWOLFJPFCHCOCG-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Methyl phenyl ketone" RELATED [KEGG COMPOUND:] synonym: "Phenyl methyl ketone" RELATED [KEGG COMPOUND:] xref: ChEBI:c0117 "UM-BBD compID" xref: KEGG COMPOUND:98-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C07113 "KEGG COMPOUND" is_a: CHEBI:22187 ! acetophenones is_a: CHEBI:51867 ! methyl ketone relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:27633 name: 2,6-Dichlorohydroquinone alt_id: CHEBI:19394 alt_id: CHEBI:944 is_a: CHEBI:23700 ! dichlorohydroquinone [Term] id: CHEBI:27634 name: 5,6beta-epoxy-5alpha-cholestane alt_id: CHEBI:2004 alt_id: CHEBI:20517 relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:27635 name: 11-cis-dehydroretinal alt_id: CHEBI:19118 alt_id: CHEBI:726 is_a: CHEBI:26534 ! retinals [Term] id: CHEBI:27636 name: L-glycol alt_id: CHEBI:13798 alt_id: CHEBI:6234 synonym: "C2H5O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-Glycol" EXACT [KEGG COMPOUND:] synonym: "L-glycols" RELATED [ChEBI:] synonym: "OC[C@H](O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01506 "KEGG COMPOUND" is_a: CHEBI:13643 ! glycol [Term] id: CHEBI:27637 name: 3,4-dihydroxymandelic acid alt_id: CHEBI:1383 alt_id: CHEBI:19884 def: "The 3,4-dihydroxy derivative of mandelic acid, a metabolite of L-dopa." [] synonym: "(3,4-dihydroxyphenyl)(hydroxy)acetic acid" RELATED [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxymandelate" RELATED [KEGG COMPOUND:] synonym: "C8H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHMISIYKIHAJW-XWKXFZRBCT" RELATED InChIKey [ChEBI:] synonym: "OC(C(O)=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2104039 "Beilstein Registry Number" xref: ChemIDplus:775-01-9 "CAS Registry Number" xref: KEGG COMPOUND:C05580 "KEGG COMPOUND" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:35825 ! mandelic acid relationship: is_conjugate_acid_of CHEBI:53326 ! 3,4-dihydroxymandelate [Term] id: CHEBI:27638 name: cobalt atom alt_id: CHEBI:23335 alt_id: CHEBI:3788 def: "A cobalt group element atom that has formula Co." [] synonym: "27Co" RELATED [IUPAC:] synonym: "[Co]" RELATED SMILES [ChEBI:] synonym: "Co" RELATED [IUPAC:] synonym: "Co" RELATED FORMULA [KEGG COMPOUND:] synonym: "cobalt" RELATED [ChEBI:] synonym: "cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt" RELATED [KEGG COMPOUND:] synonym: "cobalto" RELATED [ChEBI:] synonym: "cobaltum" RELATED [ChEBI:] synonym: "InChI=1/Co" RELATED InChI [ChEBI:] synonym: "InChIKey=GUTLYIVDDKVIGB-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Kobalt" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7440-48-4 "CAS Registry Number" xref: KEGG COMPOUND:7440-48-4 "CAS Registry Number" xref: KEGG COMPOUND:C00175 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7440-48-4 "CAS Registry Number" xref: WebElements:Co "WebElements" is_a: CHEBI:33358 ! cobalt group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27639 name: (E)-2-benzylidenesuccinyl-CoA alt_id: CHEBI:10948 alt_id: CHEBI:21124 alt_id: CHEBI:4731 def: "An acyl-CoA that has formula C32H44N7O19P3S." [] synonym: "(E)-2-Benzylidenesuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-2-(carboxymethyl)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC(O)=O)=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "E-Phenylitaconyl-CoA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1/f/h34-35,41,47-48,50,52H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CIZCKPNGZPENDV-SYCIMZHJDJ" RELATED InChIKey [ChEBI:] xref: ChEBI:c0342 "UM-BBD compID" xref: KEGG COMPOUND:C09818 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:58519 ! (E)-2-benzylidenesuccinyl-CoA(5-) [Term] id: CHEBI:27640 name: hentriacontan-1-ol alt_id: CHEBI:24494 alt_id: CHEBI:5657 def: "A primary alcohol that has formula C31H64O." [] synonym: "1-Hentriacontanol" RELATED [KEGG COMPOUND:] synonym: "C31H64O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "hentriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hentriacontan-1-ol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROOBHHSRWJOKSH-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Melissylalkohol" RELATED [ChEBI:] synonym: "Myricylalkohol" RELATED [ChEBI:] synonym: "Myrizylalkohol" RELATED [ChEBI:] synonym: "n-hentriacontanol" RELATED [ChemIDplus:] xref: Beilstein:1793055 "Beilstein Registry Number" xref: ChemIDplus:544-86-5 "CAS Registry Number" xref: Gmelin:416298 "Gmelin Registry Number" xref: KEGG COMPOUND:544-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C08378 "KEGG COMPOUND" is_a: CHEBI:15734 ! primary alcohol relationship: has_parent_hydride CHEBI:5659 ! hentriacontane [Term] id: CHEBI:27641 name: cycloheximide alt_id: CHEBI:23484 alt_id: CHEBI:298677 alt_id: CHEBI:4015 def: "A piperidine antibiotic that has formula C15H23NO4." [] synonym: "3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide" RELATED [ChemIDplus:] synonym: "4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "C15H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cicloheximida" RELATED INN [ChemIDplus:] synonym: "cicloheximidum" RELATED INN [ChemIDplus:] synonym: "Cycloheximid" RELATED [ChEBI:] synonym: "Cycloheximide" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPHMISFOHDHNIV-RFQUBMFVDL" RELATED InChIKey [ChEBI:] synonym: "Zykloheximid" RELATED [ChEBI:] xref: Beilstein:88868 "Beilstein Registry Number" xref: ChemIDplus:66-81-9 "CAS Registry Number" xref: KEGG COMPOUND:66-81-9 "CAS Registry Number" xref: KEGG COMPOUND:C06685 "KEGG COMPOUND" xref: KEGG DRUG:D03625 "KEGG DRUG" is_a: CHEBI:48589 ! piperidone is_a: CHEBI:49318 ! piperidine antibiotic relationship: has_functional_parent CHEBI:5435 ! piperidine-2,6-dione [Term] id: CHEBI:27642 name: methyl tert-butyl ether alt_id: CHEBI:25261 alt_id: CHEBI:59027 alt_id: CHEBI:6860 def: "An ether compound having methyl and tert-butyl as the two alkyl components." [] synonym: "2-Methoxy-2-methylpropane" RELATED [ChemIDplus:] synonym: "2-Methyl-2-methoxypropane" RELATED [ChemIDplus:] synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZLVMXJERCGZMT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Methyl 1,1-dimethylethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Methyl t-butyl ether" RELATED [ChemIDplus:] synonym: "Methyl tert-butyl ether" EXACT [KEGG COMPOUND:] synonym: "Methyl tertiary-butyl ether" RELATED [ChemIDplus:] synonym: "MTBE" RELATED [ChEBI:] synonym: "t-Butyl methyl ether" RELATED [ChemIDplus:] synonym: "tert-butyl methyl ether" EXACT IUPAC_NAME [IUPAC:] synonym: "tert-Butyl methyl ether" RELATED [KEGG COMPOUND:] synonym: "tert-C4H9OCH3" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1730942 "Beilstein Registry Number" xref: ChemIDplus:1634-04-4 "CAS Registry Number" xref: CiteXplore:9472332 "PubMed citation" xref: Gmelin:773738 "Gmelin Registry Number" xref: KEGG COMPOUND:C11344 "KEGG COMPOUND" is_a: CHEBI:25698 ! ether relationship: has_role CHEBI:48355 ! non-polar solvent [Term] id: CHEBI:27643 name: N,N-Diethylphenylacetamide alt_id: CHEBI:21449 alt_id: CHEBI:7072 is_a: CHEBI:22160 ! acetamides [Term] id: CHEBI:27644 name: Chlortetracycline alt_id: CHEBI:23164 alt_id: CHEBI:3653 is_a: CHEBI:26895 ! tetracyclines [Term] id: CHEBI:27645 name: dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose alt_id: CHEBI:10503 synonym: "C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1/f/h17,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZMOCWAVIGQAOB-MMYMVQFTDN" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:18075 ! dTDP [Term] id: CHEBI:27646 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21913 alt_id: CHEBI:7531 is_a: CHEBI:36545 ! sialohexaosylceramide [Term] id: CHEBI:27647 name: prostaglandin G2 alt_id: CHEBI:26329 alt_id: CHEBI:44869 alt_id: CHEBI:8519 def: "A prostaglandins G that has formula C20H32O6." [] synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGUKUZOVHSFKPH-YXOZJSHRDN" RELATED InChIKey [ChEBI:] synonym: "PGG2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin G2" EXACT [KEGG COMPOUND:] xref: ChemIDplus:51982-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C05956 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010009 "LIPID MAPS instance" is_a: CHEBI:26343 ! prostaglandins G [Term] id: CHEBI:27648 name: 3-oxohexanoyl-CoA alt_id: CHEBI:1641 alt_id: CHEBI:20172 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ketohexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Ketohexanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "3-Oxohexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(3-oxohexanoate)" RELATED [ChemIDplus:] synonym: "InChI=1/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NFOYYXQAVVYWKV-LQXCZCGCDD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19774-86-8 "CAS Registry Number" xref: KEGG COMPOUND:19774-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C05269 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27540 ! hexanoyl-CoA relationship: has_functional_parent CHEBI:28422 ! 3-oxohexanoic acid [Term] id: CHEBI:27649 name: isomaltotriose alt_id: CHEBI:24902 alt_id: CHEBI:6027 def: "A maltotriose that has formula C18H32O16." [] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWBNHMXJMCXLU-BLAUPYHCBZ" RELATED InChIKey [ChEBI:] synonym: "Isomaltosaccharide" RELATED [KEGG COMPOUND:] synonym: "Isomaltotri-itol" RELATED [KEGG COMPOUND:] synonym: "Isomaltotriose" EXACT [KEGG COMPOUND:] synonym: "O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucose" RELATED [ChemIDplus:] xref: KEGG COMPOUND:3371-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C02160 "KEGG COMPOUND" is_a: CHEBI:27931 ! maltotriose [Term] id: CHEBI:27650 name: 5,6,7,8-tetrahydrofolyl-L-glutamic acid alt_id: CHEBI:26909 alt_id: CHEBI:9483 def: "A tetrahydrofolyl glutamate that has formula C24H30N8O9." [] synonym: "C24H30N8O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/t13?,14-,15-/m0/s1/f/h27,29-30,32,34,38,40H,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAOGJXDWOQXFBW-PQUSTLOYDU" RELATED InChIKey [ChEBI:] synonym: "N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Tetrahydrofolyl-[Glu](2)" RELATED [KEGG COMPOUND:] synonym: "THF-L-glutamate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C09332 "KEGG COMPOUND" is_a: CHEBI:26908 ! tetrahydrofolyl glutamate [Term] id: CHEBI:27651 name: 2,6-Dimethoxybenzoquinone alt_id: CHEBI:19403 alt_id: CHEBI:954 is_a: CHEBI:22729 ! benzoquinones [Term] id: CHEBI:27652 name: 2',3'-cyclic CMP alt_id: CHEBI:19213 alt_id: CHEBI:824 is_a: CHEBI:19218 ! 2',3'-cyclic pyrimidine nucleotide [Term] id: CHEBI:27655 name: Davidigenin alt_id: CHEBI:23562 alt_id: CHEBI:4332 is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:27656 name: camptothecin alt_id: CHEBI:105105 alt_id: CHEBI:211786 alt_id: CHEBI:22997 alt_id: CHEBI:3343 alt_id: CHEBI:419759 alt_id: CHEBI:477922 alt_id: CHEBI:496529 alt_id: CHEBI:509630 alt_id: CHEBI:547452 alt_id: CHEBI:581345 synonym: "(+)-camptothecin" RELATED [DrugBank:] synonym: "(+)-camptothecine" RELATED [DrugBank:] synonym: "(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-camptothecin" RELATED [DrugBank:] synonym: "20(S)-camptothecine" RELATED [ChemIDplus:] synonym: "21,22-Secocamptothecin-21-oic acid lactone" RELATED [ChemIDplus:] synonym: "Camptothecin" EXACT [KEGG COMPOUND:] synonym: "Camptothecine" RELATED [ChemIDplus:] synonym: "CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O" RELATED SMILES [ChEBI:] synonym: "CPT" RELATED [DrugBank:] synonym: "D-camptothecin" RELATED [DrugBank:] synonym: "InChI=1/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSJKWCGYPAHWDS-FQEVSTJZBY" RELATED InChIKey [ChEBI:] xref: Beilstein:6075662 "Beilstein Registry Number" xref: ChemIDplus:7689-03-4 "CAS Registry Number" xref: DrugBank:DB04690 "DrugBank" xref: KEGG COMPOUND:C01897 "KEGG COMPOUND" is_a: CHEBI:26509 ! quinoline alkaloid is_a: CHEBI:48626 ! pyranoindolizinoquinoline relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50276 ! topoisomerase I inhibitor [Term] id: CHEBI:27657 name: N-succinyl-L-glutamic 5-semialdehyde alt_id: CHEBI:21820 alt_id: CHEBI:7374 def: "A glutamic semialdehyde that has formula C9H13NO6." [] synonym: "(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-[(3-carboxypropanoyl)amino]-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1/f/h10,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XTOKIEIBKARFSZ-UGJBYWLCDZ" RELATED InChIKey [ChEBI:] synonym: "N-(3-carboxypropanoyl)-5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "N-Succinyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05932 "KEGG COMPOUND" is_a: CHEBI:24313 ! glutamic semialdehyde relationship: is_conjugate_acid_of CHEBI:58520 ! N-succinyl-L-glutamic 5-semialdehyde(2-) [Term] id: CHEBI:27659 name: 2-oxo aldehyde alt_id: CHEBI:1248 alt_id: CHEBI:13595 alt_id: CHEBI:19739 synonym: "2-oxo aldehydes" RELATED [ChEBI:] synonym: "2-oxoaldehyde" RELATED [UniProt:] synonym: "2-Oxoaldehyde" RELATED [KEGG COMPOUND:] synonym: "C2HO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00538 "KEGG COMPOUND" is_a: CHEBI:24960 ! ketoaldehyde [Term] id: CHEBI:27660 name: pyrrole-2-carboxylate alt_id: CHEBI:26451 alt_id: CHEBI:45388 def: "A pyrrolecarboxylate that has formula C5H4NO2." [] synonym: "1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "C5H4NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1/fC5H4NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHZVMBBRYBTKZ-CNRKROFYCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3663073 "Beilstein Registry Number" xref: Gmelin:1006285 "Gmelin Registry Number" is_a: CHEBI:26452 ! pyrrolecarboxylate relationship: is_conjugate_base_of CHEBI:36751 ! pyrrole-2-carboxylic acid [Term] id: CHEBI:27661 name: N-((beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:21465 alt_id: CHEBI:7083 is_a: CHEBI:21836 ! N(4)-glycosyl-L-asparagine [Term] id: CHEBI:27662 name: benzquinamide alt_id: CHEBI:22738 alt_id: CHEBI:3046 def: "A monocarboxylic acid amide that has formula C22H32N2O5." [] synonym: "2-(acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" RELATED [ChEBI:] synonym: "2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" RELATED [NIST Chemistry WebBook:] synonym: "3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzchinamid" RELATED [ChEBI:] synonym: "benzochinamide" RELATED [ChemIDplus:] synonym: "benzquinamida" RELATED INN [ChEBI:] synonym: "benzquinamide" EXACT [NIST Chemistry WebBook:] synonym: "benzquinamide" RELATED INN [ChEBI:] synonym: "benzquinamidum" RELATED INN [ChEBI:] synonym: "BZQ" RELATED [NIST Chemistry WebBook:] synonym: "C22H32N2O5" RELATED FORMULA [KEGG DRUG:] synonym: "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "Emete-Con" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JSZILQVIPPROJI-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:502385 "Beilstein Registry Number" xref: ChemIDplus:63-12-7 "CAS Registry Number" xref: DrugBank:DB00767 "DrugBank" xref: KEGG DRUG:D00243 "KEGG DRUG" xref: NIST Chemistry WebBook:63-12-7 "CAS Registry Number" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:27663 name: convallatoxin alt_id: CHEBI:23374 alt_id: CHEBI:3866 alt_id: CHEBI:521386 def: "An alpha-L-rhamnoside that has formula C29H42O10." [] synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "C29H42O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Convallatoxin" EXACT [KEGG COMPOUND:] synonym: "Convallotoxin" RELATED [ChemIDplus:] synonym: "Corglycone" RELATED [ChemIDplus:] synonym: "InChI=1/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HULMNSIAKWANQO-JQKSAQOKBT" RELATED InChIKey [ChEBI:] synonym: "Strophanthidin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside)" RELATED [ChemIDplus:] xref: Beilstein:101532 "Beilstein Registry Number" xref: ChemIDplus:508-75-8 "CAS Registry Number" xref: KEGG COMPOUND:508-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C08858 "KEGG COMPOUND" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:38178 ! strophanthidin relationship: has_role CHEBI:35620 ! vasodilator agent [Term] id: CHEBI:27664 name: 2-oxocyclohexane-1-carbonyl-CoA alt_id: CHEBI:1181 alt_id: CHEBI:19670 synonym: "2-Ketocyclohexane-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "2-Ketocyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-ketocyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-ketocyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "2-Oxocyclohexane-1-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-oxocyclohexane-1-carboxyl-CoA" RELATED [UM-BBD:] synonym: "2-oxocyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-oxocyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLNPJARTQOCKR-YRXPDTFUDO" RELATED InChIKey [ChEBI:] xref: ChEBI:c0217 "UM-BBD compID" xref: KEGG COMPOUND:C09813 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 ! cyclohexane-1-carbonyl-CoA relationship: has_functional_parent CHEBI:37375 ! 2-oxocyclohexanecarboxylic acid [Term] id: CHEBI:27665 name: 4-Hydroxy-9-fluorenone alt_id: CHEBI:1850 alt_id: CHEBI:20387 is_a: CHEBI:24657 ! hydroxy-9-fluorenones [Term] id: CHEBI:27666 name: actinomycin D alt_id: CHEBI:22218 alt_id: CHEBI:2446 alt_id: CHEBI:542943 alt_id: CHEBI:544792 alt_id: CHEBI:545727 alt_id: CHEBI:545793 alt_id: CHEBI:546296 alt_id: CHEBI:546718 alt_id: CHEBI:562049 alt_id: CHEBI:562782 alt_id: CHEBI:562863 alt_id: CHEBI:563690 alt_id: CHEBI:563882 alt_id: CHEBI:565401 alt_id: CHEBI:581522 alt_id: CHEBI:581694 alt_id: CHEBI:582212 alt_id: CHEBI:582354 alt_id: CHEBI:582420 alt_id: CHEBI:584181 alt_id: CHEBI:584374 alt_id: CHEBI:584866 alt_id: CHEBI:584976 alt_id: CHEBI:602084 alt_id: CHEBI:602384 alt_id: CHEBI:602752 alt_id: CHEBI:603011 alt_id: CHEBI:604274 def: "An actinomycin that has formula C62H86N12O16." [] synonym: "2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-N,N'-bis(hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-i)(1,4,7,10,13)oxatetra-azacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "ActD" RELATED [ChEBI:] synonym: "actinomycin C1" RELATED [ChEBI:] synonym: "Actinomycin D" EXACT [KEGG COMPOUND:] synonym: "actinomycin IV" RELATED [ChemIDplus:] synonym: "C62H86N12O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dactinomycin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H" RELATED InChI [ChEBI:] synonym: "InChIKey=RJURFGZVJUQBHK-HQANWYOLDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4173766 "Beilstein Registry Number" xref: ChemIDplus:50-76-0 "CAS Registry Number" xref: KEGG COMPOUND:50-76-0 "CAS Registry Number" xref: KEGG COMPOUND:C06770 "KEGG COMPOUND" is_a: CHEBI:15369 ! actinomycin relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:27667 name: beta-D-galactose alt_id: CHEBI:10383 alt_id: CHEBI:177095 alt_id: CHEBI:22774 alt_id: CHEBI:42776 alt_id: CHEBI:42889 def: "A D-galactopyranose that has formula C6H12O6." [] synonym: "beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-GALACTOSE" EXACT [PDBeChem:] synonym: "beta-D-Galactose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-FPRJBGLDBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680744 "Beilstein Registry Number" xref: Gmelin:648639 "Gmelin Registry Number" xref: KEGG COMPOUND:C00962 "KEGG COMPOUND" xref: PDBeChem:GLB "PDBeChem" is_a: CHEBI:4139 ! D-galactopyranose relationship: is_enantiomer_of CHEBI:37620 ! beta-L-galactose [Term] id: CHEBI:27668 name: (S)-3-hydroxylauroyl-CoA alt_id: CHEBI:18751 alt_id: CHEBI:396 synonym: "(S)-3-Hydroxydodecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-hydroxydodecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H58N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28-,32+/m0/s1/f/h35-36,47-48,50,52H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IJFLXRCJWPKGKJ-OWLYTLTKDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05262 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15521 ! lauroyl-CoA relationship: has_functional_parent CHEBI:36210 ! (S)-3-hydroxylauric acid [Term] id: CHEBI:27669 name: neoastilbin alt_id: CHEBI:25493 alt_id: CHEBI:7499 def: "An alpha-L-rhamnoside that has formula C21H22O11." [] synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-Taxifolin 3-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZROGCCBNZBKLEL-MFSALPCABR" RELATED InChIKey [ChEBI:] synonym: "Neoastilbin" EXACT [KEGG COMPOUND:] xref: Beilstein:100565 "Beilstein Registry Number" xref: ChemIDplus:29838-67-3 "CAS Registry Number" xref: KEGG COMPOUND:29838-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C09803 "KEGG COMPOUND" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:41963 ! (-)-taxifolin relationship: is_enantiomer_of CHEBI:38200 ! astilbin [Term] id: CHEBI:27670 name: 1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol alt_id: CHEBI:11141 alt_id: CHEBI:18867 alt_id: CHEBI:485 def: "A propane-1,3-diol that has formula C19H24O6." [] synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [KEGG COMPOUND:] synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MLKIARXZUAHWAV-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04597 "KEGG COMPOUND" is_a: CHEBI:26287 ! propane-1,3-diols [Term] id: CHEBI:27671 name: cis,trans-muconic acid alt_id: CHEBI:10453 alt_id: CHEBI:23262 alt_id: CHEBI:27033 def: "A muconic acid that has formula C6H6O4." [] synonym: "(2Z,4E)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-PIQCRDAKDU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722247 "Beilstein Registry Number" xref: KEGG COMPOUND:C03647 "KEGG COMPOUND" is_a: CHEBI:38407 ! muconic acid [Term] id: CHEBI:27672 name: beta-D-apiose alt_id: CHEBI:10367 alt_id: CHEBI:22761 def: "A D-apiose that has formula C5H10O5." [] synonym: "3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Apiose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASNHGEVAWNWCRQ-VPENINKCBF" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)CO[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:639-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C08346 "KEGG COMPOUND" is_a: CHEBI:16689 ! D-apiose [Term] id: CHEBI:27673 name: 8-hydroxykaempferol alt_id: CHEBI:20809 alt_id: CHEBI:2322 is_a: CHEBI:25883 ! pentahydroxyflavone relationship: has_functional_parent CHEBI:28499 ! kaempferol [Term] id: CHEBI:27674 name: alpha-erythroidine alt_id: CHEBI:10277 alt_id: CHEBI:22451 is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:27675 name: chlorohydroquinone alt_id: CHEBI:23146 alt_id: CHEBI:3626 def: "A member of the chlorohydroquinones that has formula C6H5ClO2." [] synonym: "1,4-dihydroxyl-2-chlorobenzene" RELATED [UM-BBD:] synonym: "1,4-Dihydroxyl-2-chlorobenzene" RELATED [KEGG COMPOUND:] synonym: "2,5-Dihydroxychlorobenzene" RELATED [ChemIDplus:] synonym: "2-chloro-1,4-benzenediol" RELATED [UM-BBD:] synonym: "2-Chloro-1,4-hydroxyquinone" RELATED [ChemIDplus:] synonym: "2-chlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chlorohydroquinone" RELATED [ChemIDplus:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorohydroquinone" EXACT [KEGG COMPOUND:] synonym: "Chloroquinol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPXTSMULZANCB-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Monochlorohydroquinone" RELATED [ChemIDplus:] synonym: "Oc1ccc(O)c(Cl)c1" RELATED SMILES [ChEBI:] xref: ChEBI:c0544 "UM-BBD compID" xref: ChemIDplus:615-67-8 "CAS Registry Number" xref: KEGG COMPOUND:615-67-8 "CAS Registry Number" xref: KEGG COMPOUND:C06601 "KEGG COMPOUND" xref: NIST Chemistry WebBook:615-67-8 "CAS Registry Number" is_a: CHEBI:23147 ! chlorohydroquinones [Term] id: CHEBI:27676 name: L-Histidinal alt_id: CHEBI:21323 alt_id: CHEBI:6239 is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:27677 name: 4-fluorobenzoyl-CoA alt_id: CHEBI:1829 alt_id: CHEBI:20365 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ORILDBXADZMSHG-XTWKSDLPDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02802 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:20364 ! 4-fluorobenzoic acid [Term] id: CHEBI:27678 name: dTDP-3-dehydro-6-deoxy-alpha-D-glucose alt_id: CHEBI:10504 alt_id: CHEBI:23537 synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "dTDP-3-oxo-6-deoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,13-,15-/m1/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTUIYEAZCHHLMA-TZKZQTGJDA" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranosyl-3-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06617 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 ! dTDP-D-glucose [Term] id: CHEBI:27679 name: betagarin alt_id: CHEBI:22857 alt_id: CHEBI:3072 is_a: CHEBI:38743 ! dimethoxyflavanone [Term] id: CHEBI:276796 name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol alt_id: CHEBI:45999 is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:48890 ! 1,3-thiazolecarboxamide [Term] id: CHEBI:27680 name: galactomannan alt_id: CHEBI:24146 alt_id: CHEBI:5255 is_a: CHEBI:28808 ! mannan [Term] id: CHEBI:27681 name: (S)-2-acetyl-2-hydroxybutanoic acid alt_id: CHEBI:18730 alt_id: CHEBI:373 def: "A 3-oxo monocarboxylic acid that has formula C6H10O4." [] synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-acetyl-2-hydroxybutyric acid" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@](O)(C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VUQLHQFKACOHNZ-YPNLENDSDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06006 "KEGG COMPOUND" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:49256 ! (S)-2-acetyl-2-hydroxybutanoate [Term] id: CHEBI:27682 name: 3',5'-cyclic dGMP alt_id: CHEBI:1330 alt_id: CHEBI:19832 is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide [Term] id: CHEBI:27683 name: 2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid alt_id: CHEBI:1118 alt_id: CHEBI:19599 synonym: "InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQYBCIHRWMPOOF-AJNZTRBZDM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:18308 ! acrylic acid [Term] id: CHEBI:27684 name: phenylmercury acetate alt_id: CHEBI:26000 alt_id: CHEBI:8101 def: "An arylmercury compound that has formula C8H8HgO2." [] synonym: "acetato(phenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8HgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[Hg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1/fC6H5.C2H3O2.Hg/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XEBWQGVWTUSTLN-YDGHRLQMCI" RELATED InChIKey [ChEBI:] synonym: "phenyl mercuric acetate" RELATED [ChemIDplus:] synonym: "phenylmercuric acetate" RELATED [ChemIDplus:] synonym: "Phenylmercury acetate" EXACT [KEGG COMPOUND:] synonym: "phenylmercury(II) acetate" RELATED [ChemIDplus:] xref: Beilstein:3662930 "Beilstein Registry Number" xref: ChEBI:c0093 "UM-BBD compID" xref: ChemIDplus:62-38-4 "CAS Registry Number" xref: Gmelin:83357 "Gmelin Registry Number" xref: KEGG COMPOUND:62-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C11151 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-38-4 "CAS Registry Number" is_a: CHEBI:22648 ! arylmercury compound [Term] id: CHEBI:27686 name: 3-deoxyleucocyanidin alt_id: CHEBI:1497 alt_id: CHEBI:20010 is_a: CHEBI:24036 ! flavanol [Term] id: CHEBI:27687 name: flavonol 3-O-D-xylosyl-D-glucoside alt_id: CHEBI:24048 alt_id: CHEBI:5082 def: "A xylosylglucoside that has formula C26H28O12." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Flavonol 3-O-D-xylosylglucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25?,26?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUWNMMELNULIT-VVBIFFPEBC" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04068 "KEGG COMPOUND" is_a: CHEBI:27352 ! xylosylglucoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:27688 name: 5-hydroxy-6-methoxy-3-methyl-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:1231 alt_id: CHEBI:19728 def: "A polyprenylbenzoquinone that has formula C48H72O4." [] synonym: "2-hydroxy-6-methyl-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C48H72O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+" RELATED InChI [ChEBI:] synonym: "InChIKey=JCTZZCUQMAEFJG-WDXILIIOBD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05815 "KEGG COMPOUND" is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:27689 name: decanoate alt_id: CHEBI:125804 alt_id: CHEBI:23570 def: "A long-chain fatty acid anion that has formula C10H19O2." [] synonym: "C10H19O2" RELATED FORMULA [ChEBI:] synonym: "caprate" RELATED [ChEBI:] synonym: "caprinate" RELATED [ChEBI:] synonym: "CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]8-COO(-)" RELATED [IUPAC:] synonym: "decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1/fC10H19O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHVNFZFCNZKVNT-OPLNUGIACD" RELATED InChIKey [ChEBI:] synonym: "nC9H19CO2 anion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3538146 "Beilstein Registry Number" xref: ChEBI:C01571 "KEGG COMPOUND" xref: Gmelin:330643 "Gmelin Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:30813 ! decanoic acid [Term] id: CHEBI:27690 name: acetazolamide alt_id: CHEBI:101125 alt_id: CHEBI:22167 alt_id: CHEBI:22168 alt_id: CHEBI:2388 alt_id: CHEBI:41007 alt_id: CHEBI:598727 alt_id: CHEBI:621995 def: "A thiadiazole that has formula C4H6N4O3S2." [] synonym: "2-acetylamino-1,3,4-thiadiazole-5-sulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE" RELATED [PDBeChem:] synonym: "5-acetylamino-1,3,4-thiadiazole-2-sulfonamide" RELATED [ChEBI:] synonym: "acetazolamida" RELATED INN [ChemIDplus:] synonym: "acetazolamide" RELATED INN [ChEBI:] synonym: "Acetazolamide" EXACT [KEGG COMPOUND:] synonym: "acetazolamidum" RELATED INN [ChemIDplus:] synonym: "C4H6N4O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1nnc(s1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Defiltran" RELATED BRAND_NAME [DrugBank:] synonym: "Diacarb" RELATED BRAND_NAME [DrugBank:] synonym: "Diamox" RELATED [ChemIDplus:] synonym: "Diluran" RELATED BRAND_NAME [DrugBank:] synonym: "Glaupax" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)/f/h6H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZKPWHYZMXOIDC-WQDBGGICCO" RELATED InChIKey [ChEBI:] synonym: "N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide" RELATED [NIST Chemistry WebBook:] synonym: "N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide" RELATED [ChEBI:] xref: Beilstein:212994 "Beilstein Registry Number" xref: ChemIDplus:59-66-5 "CAS Registry Number" xref: DrugBank:DB00819 "DrugBank" xref: Gmelin:365421 "Gmelin Registry Number" xref: KEGG COMPOUND:59-66-5 "CAS Registry Number" xref: KEGG COMPOUND:C06805 "KEGG COMPOUND" xref: KEGG DRUG:D00218 "KEGG DRUG" xref: NIST Chemistry WebBook:59-66-5 "CAS Registry Number" xref: Patent:US2554816 "Patent" xref: PDBeChem:AZM "PDBeChem" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38099 ! thiadiazoles relationship: has_parent_hydride CHEBI:39472 ! 1,3,4-thiadiazole relationship: has_role CHEBI:23018 ! carbonic anhydrase inhibitor relationship: is_conjugate_acid_of CHEBI:50634 ! acetazolamide(1-) [Term] id: CHEBI:27691 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:21171 alt_id: CHEBI:5231 def: "A sialotetraosylceramide consisting of a branched heptasaccharide made up from three sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-(acylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)3(Cer)1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C78H130N5O47R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ganglioside GT1a" RELATED [ChEBI:] synonym: "GT1a" RELATED [KEGG GLYCAN:] synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:] xref: CiteXplore:17130419 "PubMed citation" xref: KEGG COMPOUND:C06138 "KEGG COMPOUND" xref: KEGG GLYCAN:G00112 "KEGG GLYCAN" xref: LIPID MAPS:LMSP0601AW00 "LIPID MAPS instance" is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:27692 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13343 alt_id: CHEBI:27203 alt_id: CHEBI:9873 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:27693 name: sitosterol alt_id: CHEBI:26692 alt_id: CHEBI:468122 alt_id: CHEBI:9170 def: "A phytosterol that has formula C29H50O." [] synonym: "(-)-beta-Sitosterol" RELATED [ChemIDplus:] synonym: "(24R)-Ethylcholest-5-en-3beta-ol" RELATED [ChemIDplus:] synonym: "(24R)-Stigmast-5-en-3beta-ol" RELATED [ChemIDplus:] synonym: "(3beta)-Stigmast-5-en-3-ol" RELATED [ChemIDplus:] synonym: "22,23-Dihydrostigmasterol" RELATED [ChemIDplus:] synonym: "24alpha-Ethylcholesterol" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-Dihydrofucosterol" RELATED [ChemIDplus:] synonym: "Azuprostat" RELATED [ChemIDplus:] synonym: "beta-Sitosterin" RELATED [ChemIDplus:] synonym: "beta-Sitosterol" RELATED [KEGG COMPOUND:] synonym: "C29H50O" RELATED FORMULA [ChEBI:] synonym: "Cupreol" RELATED [ChemIDplus:] synonym: "InChI=1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZJWDPNRJALLNS-VJSFXXLFBZ" RELATED InChIKey [ChEBI:] synonym: "Nimbosterol" RELATED [ChemIDplus:] synonym: "Sitosterol" EXACT [KEGG COMPOUND:] synonym: "stigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Triastonal" RELATED [ChemIDplus:] xref: Beilstein:1916156 "Beilstein Registry Number" xref: ChemIDplus:83-46-5 "CAS Registry Number" xref: KEGG COMPOUND:C01753 "KEGG COMPOUND" xref: KEGG DRUG:D08518 "KEGG DRUG" xref: LIPID MAPS:LMST01040129 "LIPID MAPS instance" xref: NIST Chemistry WebBook:83-46-5 "CAS Registry Number" is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:26773 ! stigmastane relationship: has_role CHEBI:35821 ! anticholesteremic drug relationship: has_role CHEBI:52303 ! sterol methyltransferase inhibitor [Term] id: CHEBI:27694 name: 5-Glutamyl-taurine alt_id: CHEBI:20571 alt_id: CHEBI:2059 is_a: CHEBI:46761 ! dipeptide relationship: has_functional_parent CHEBI:15891 ! taurine [Term] id: CHEBI:27695 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:19181 alt_id: CHEBI:805 def: "A scyllo-inositol phosphate that has formula C7H17N4O7P." [] synonym: "(1R,2S,3S,4R,5S,6R)-2-amino-4-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1/f/h9,11,15-16H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RCHWKUFHKPKXKQ-OLMUUZDSDF" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04812 "KEGG COMPOUND" is_a: CHEBI:26613 ! scyllo-inositol phosphate relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:27696 name: prostaglandin D1 alt_id: CHEBI:26320 alt_id: CHEBI:8510 def: "A prostaglandins D that has formula C20H34O5." [] synonym: "(13E,15S)-9alpha,15-dihydroxy-11-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-2-(3-hydroxy-1-octenyl)-3-oxocyclopentaneheptanoic acid" RELATED [ChemIDplus:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=CIMMACURCPXICP-ILERUZEADN" RELATED InChIKey [ChEBI:] synonym: "PGD1" RELATED [ChemIDplus:] synonym: "Prostaglandin D1" EXACT [KEGG COMPOUND:] xref: ChemIDplus:17968-82-0 "CAS Registry Number" xref: KEGG COMPOUND:17968-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C06438 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010049 "LIPID MAPS instance" is_a: CHEBI:26337 ! prostaglandins D [Term] id: CHEBI:27698 name: vanadium atom alt_id: CHEBI:27274 alt_id: CHEBI:9930 def: "A vanadium group element atom that has formula V." [] synonym: "23V" RELATED [IUPAC:] synonym: "[V]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V" RELATED InChI [ChEBI:] synonym: "InChIKey=LEONUFNNVUYDNQ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "V" RELATED [IUPAC:] synonym: "V" RELATED [KEGG COMPOUND:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "vanadio" RELATED [ChEBI:] synonym: "vanadium" RELATED [ChEBI:] synonym: "vanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "Vanadium" RELATED [KEGG COMPOUND:] xref: ChemIDplus:7440-62-2 "CAS Registry Number" xref: KEGG COMPOUND:7440-62-2 "CAS Registry Number" xref: KEGG COMPOUND:C06267 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7440-62-2 "CAS Registry Number" xref: WebElements:V "WebElements" is_a: CHEBI:33347 ! vanadium group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27699 name: polygalacturonide alt_id: CHEBI:26183 alt_id: CHEBI:8304 synonym: "(C6H8O7)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Polygalacturonide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02579 "KEGG COMPOUND" is_a: CHEBI:24177 ! galactosiduronic acid [Term] id: CHEBI:27700 name: trans-3-enoyl-CoA alt_id: CHEBI:10712 alt_id: CHEBI:27054 def: "A 3-enoyl-CoA in which the beta C=C double bond has trans stereochemistry." [] synonym: "C25H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]" RELATED SMILES [ChEBI:] synonym: "trans-3-Enoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05067 "KEGG COMPOUND" is_a: CHEBI:20012 ! 3-enoyl-CoA relationship: is_conjugate_acid_of CHEBI:58521 ! trans-3-enoyl-CoA(4-) [Term] id: CHEBI:27701 name: oxytetracycline alt_id: CHEBI:25811 alt_id: CHEBI:355965 alt_id: CHEBI:521157 alt_id: CHEBI:553527 alt_id: CHEBI:596903 alt_id: CHEBI:7871 def: "A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae." [] synonym: "(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxytetracycline" RELATED [ChemIDplus:] synonym: "[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "C22H24N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1/f/h23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IWVCMVBTMGNXQD-NLJUHOEFDA" RELATED InChIKey [ChEBI:] synonym: "oxitetraciclina" RELATED INN [ChemIDplus:] synonym: "Oxyterracin" RELATED [ChemIDplus:] synonym: "Oxyterracine" RELATED [ChemIDplus:] synonym: "Oxytetracyclin" RELATED [ChemIDplus:] synonym: "Oxytetracycline (anhydrous)" RELATED [ChemIDplus:] synonym: "Oxytetracycline amphoteric" RELATED [ChemIDplus:] synonym: "oxytetracyclinum" RELATED INN [ChemIDplus:] xref: Beilstein:2686362 "Beilstein Registry Number" xref: Beilstein:2714587 "Beilstein Registry Number" xref: ChEBI:LMPK07000005 "LIPID MAPS instance" xref: ChEMBL:17638695 "PubMed citation" xref: ChEMBL:17870541 "PubMed citation" xref: ChemIDplus:79-57-2 "CAS Registry Number" xref: DrugBank:DB00595 "DrugBank" xref: Gmelin:623487 "Gmelin Registry Number" xref: KEGG COMPOUND:79-57-2 "CAS Registry Number" xref: KEGG COMPOUND:C06624 "KEGG COMPOUND" is_a: CHEBI:26895 ! tetracyclines relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:27702 name: (R)-norlaudanosoline alt_id: CHEBI:18693 alt_id: CHEBI:348 alt_id: CHEBI:363781 def: "A norlaudanosoline that has formula C16H17NO4." [] synonym: "(1R)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Norlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "(R)-Tetrahydropapaveroline" RELATED [KEGG COMPOUND:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABXZOXDTHTTZJW-GFCCVEGCBJ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] xref: Beilstein:4710747 "Beilstein Registry Number" xref: KEGG COMPOUND:C06351 "KEGG COMPOUND" is_a: CHEBI:28770 ! norlaudanosoline relationship: is_enantiomer_of CHEBI:28651 ! (S)-norlaudanosoline [Term] id: CHEBI:27703 name: beta-GalNAc-(1->4)-[alpha-NeuGc-(2->8)-NeuGc-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21179 alt_id: CHEBI:5248 is_a: CHEBI:36541 ! sialotriaosylceramide [Term] id: CHEBI:27704 name: S-hexylglutathione alt_id: CHEBI:22051 alt_id: CHEBI:352241 alt_id: CHEBI:43014 alt_id: CHEBI:8960 def: "A glutathione derivative that has formula C16H29N3O6S." [] synonym: "C16H29N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Hexylglutathione" RELATED [ChemIDplus:] synonym: "InChI=1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1/f/h18-19,21,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXJDWCWJDCOHDG-GPRFTWKHDX" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-hexyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Hexyl-glutathione" RELATED [KEGG COMPOUND:] synonym: "S-Hexyl-L-glutathione" RELATED [KEGG COMPOUND:] xref: Beilstein:5629635 "Beilstein Registry Number" xref: ChemIDplus:24425-56-7 "CAS Registry Number" xref: KEGG COMPOUND:24425-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C02886 "KEGG COMPOUND" xref: PDB:1PN9 "PDB" xref: PDBeChem:GTX "PDBeChem" is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:27705 name: delta-carotene alt_id: CHEBI:10538 alt_id: CHEBI:23606 def: "A cyclic carotene that has formula C40H56." [] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "epsilon,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=WGIYGODPCLMGQH-BXOLYSJBBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1896231 "Beilstein Registry Number" xref: ChemIDplus:472-92-4 "CAS Registry Number" xref: KEGG COMPOUND:472-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C08586 "KEGG COMPOUND" is_a: CHEBI:35163 ! cyclic carotene [Term] id: CHEBI:27706 name: (+)-vernolic acid alt_id: CHEBI:27282 alt_id: CHEBI:9964 def: "A vernolic acid that has formula C18H32O3." [] synonym: "(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H]1O[C@H]1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-12,13-Epoxy-cis-9-octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "cis-12-Epoxyoctadeca-cis-9-enoic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCPPLLJZDQAOHD-JBCISVIYDA" RELATED InChIKey [ChEBI:] synonym: "Vernolic acid" RELATED [KEGG COMPOUND:] synonym: "Vernolic acid (+)-form" RELATED [ChemIDplus:] xref: Beilstein:86880 "Beilstein Registry Number" xref: ChemIDplus:503-07-1 "CAS Registry Number" xref: KEGG COMPOUND:503-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C08368 "KEGG COMPOUND" is_a: CHEBI:38299 ! vernolic acid relationship: is_enantiomer_of CHEBI:38300 ! (-)-vernolic acid [Term] id: CHEBI:27707 name: beta-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine alt_id: CHEBI:10378 alt_id: CHEBI:12349 alt_id: CHEBI:12353 alt_id: CHEBI:22758 alt_id: CHEBI:59076 def: "A disaccharide consisting of beta-D-galactose linked via a 13 glycosidic bond to N-acetyl-D-glucosamine." [] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-Gal-(1->3)-D-GlcNAc" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc" RELATED [JCBN:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-FCZCJFSNDB" RELATED InChIKey [ChEBI:] synonym: "Lacto-N-biose" RELATED [KEGG COMPOUND:] xref: Beilstein:1356092 "Beilstein Registry Number" xref: CiteXplore:2432147 "PubMed citation" xref: KEGG COMPOUND:C06372 "KEGG COMPOUND" xref: KEGG GLYCAN:G00284 "KEGG GLYCAN" is_a: CHEBI:22480 ! amino disaccharide is_a: CHEBI:22485 ! glucosamine oligosaccharide [Term] id: CHEBI:27708 name: diethyl hydrogen phosphate alt_id: CHEBI:23712 alt_id: CHEBI:4529 alt_id: CHEBI:49570 is_a: CHEBI:16648 ! dialkyl phosphate [Term] id: CHEBI:27709 name: poststerone alt_id: CHEBI:26215 alt_id: CHEBI:8344 def: "A 14alpha-hydroxy steroid that has formula C21H30O5." [] synonym: "2beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNLQNGYIXVTQRR-NQPIQAHSBC" RELATED InChIKey [ChEBI:] synonym: "Poststerone" EXACT [KEGG COMPOUND:] xref: ChemIDplus:10162-99-9 "CAS Registry Number" xref: KEGG COMPOUND:10162-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C08837 "KEGG COMPOUND" is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid is_a: CHEBI:36885 ! 20-oxo steroid [Term] id: CHEBI:27710 name: diethyl sulfide alt_id: CHEBI:23710 alt_id: CHEBI:291580 alt_id: CHEBI:4526 def: "An ethyl sulfide compound having two ethyl groups attached to a sulfur atom." [] synonym: "(C2H5)2S" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-sulfanediyldiethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Thiobisethane" RELATED [ChemIDplus:] synonym: "1-(Ethylsulfanyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "3-Thiapentane" RELATED [ChemIDplus:] synonym: "C4H10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCSCC" RELATED SMILES [ChEBI:] synonym: "Diethyl sulfide" EXACT [KEGG COMPOUND:] synonym: "Diethyl sulphide" RELATED [ChemIDplus:] synonym: "Diethyl thioether" RELATED [KEGG COMPOUND:] synonym: "Diethylthioether" RELATED [ChemIDplus:] synonym: "Ethyl monosulfide" RELATED [ChemIDplus:] synonym: "Ethyl sulfide" RELATED [KEGG COMPOUND:] synonym: "Ethyl thioether" RELATED [KEGG COMPOUND:] synonym: "Ethylthioethane" RELATED [ChemIDplus:] synonym: "InChI=1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LJSQFQKUNVCTIA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Thioethyl ether" RELATED [ChemIDplus:] xref: Beilstein:1696909 "Beilstein Registry Number" xref: ChemIDplus:352-93-2 "CAS Registry Number" xref: Gmelin:1915 "Gmelin Registry Number" xref: KEGG COMPOUND:352-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C02272 "KEGG COMPOUND" xref: NIST Chemistry WebBook:352-93-2 "CAS Registry Number" is_a: CHEBI:23996 ! ethyl sulfide [Term] id: CHEBI:27711 name: precorrin-3B alt_id: CHEBI:14872 alt_id: CHEBI:26222 alt_id: CHEBI:8372 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring." [] synonym: "3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxyethyl)-3,8,17-tris(carboxymethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H50N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\\C1=N\\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1/f/h48,50,52,54,56,58,60H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJHZYYJBHKAUHS-NITOSCAKDR" RELATED InChIKey [ChEBI:] synonym: "Precorrin 3B" RELATED [KEGG COMPOUND:] xref: Beilstein:6365776 "Beilstein Registry Number" xref: KEGG COMPOUND:C06406 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin relationship: is_conjugate_acid_of CHEBI:58522 ! precorrin-3B(7-) [Term] id: CHEBI:27712 name: 2-(15-carboxypentadecylamino)-2-deoxy-1-S-hexadecyl-1-thio-sn-glycero-3-phosphocholine alt_id: CHEBI:19046 alt_id: CHEBI:629 is_a: CHEBI:36701 ! 1-thio-sn-glycero-3-phosphocholine [Term] id: CHEBI:27713 name: (5S)-5-amino-3-oxohexanoic acid alt_id: CHEBI:11054 alt_id: CHEBI:18761 alt_id: CHEBI:408 def: "A delta-amino acid that has formula C6H11NO3." [] synonym: "(5S)-5-amino-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-5-amino-3-oxo-hexanoic acid" RELATED [UniProt:] synonym: "(S)-5-amino-3-oxohexanoate" RELATED [ChEBI:] synonym: "(S)-5-Amino-3-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAASBXNEOGMQHS-KTSMJGPSDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03656 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060173 "LIPID MAPS instance" is_a: CHEBI:35931 ! delta-amino acid is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_tautomer_of CHEBI:58523 ! (5S)-5-amino-3-oxohexanoic acid zwitterion [Term] id: CHEBI:27714 name: 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one alt_id: CHEBI:26449 alt_id: CHEBI:8679 is_a: CHEBI:39306 ! pyrimidodiazepine [Term] id: CHEBI:27715 name: 3-chlorocatechol alt_id: CHEBI:1474 alt_id: CHEBI:19986 def: "A chlorocatechol that has formula C6H5ClO2." [] synonym: "3-chlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chlorocatechol" EXACT [KEGG COMPOUND:] synonym: "3-chloropyrocatechol" RELATED [ChemIDplus:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQKDZDYQXPOXEM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(Cl)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:1936442 "Beilstein Registry Number" xref: ChEBI:c0144 "UM-BBD compID" xref: ChemIDplus:4018-65-9 "CAS Registry Number" xref: Gmelin:601665 "Gmelin Registry Number" xref: KEGG COMPOUND:4018-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C05618 "KEGG COMPOUND" is_a: CHEBI:23138 ! chlorocatechol [Term] id: CHEBI:27716 name: beta-D-galactopyranosyl-(1->3)-N-acetyl-D-galactosamine alt_id: CHEBI:10382 alt_id: CHEBI:22773 is_a: CHEBI:22782 ! beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine [Term] id: CHEBI:27717 name: gibberellin A1 alt_id: CHEBI:14304 alt_id: CHEBI:24235 alt_id: CHEBI:5341 def: "A C19-gibberellin that has formula C19H24O6." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA1" RELATED [ChEBI:] synonym: "Gibberellin 1" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A1" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLJLRLWOEMWYQK-UTKWDUDXDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00859 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170001 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58524 ! gibberellin A1(1-) [Term] id: CHEBI:27718 name: alpha-Fuc-(1->2)-beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22090 alt_id: CHEBI:9797 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36644 ! glycooctaosylceramide [Term] id: CHEBI:27719 name: GDP-4-dehydro-6-deoxy-L-mannose alt_id: CHEBI:21154 alt_id: CHEBI:5215 synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "GDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "GDP-4-oxo-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-oxo-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11+,14+,15?/m0/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNHLMHWWFOPQLK-ULHXFGGRDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05344 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21164 ! GDP-L-mannose [Term] id: CHEBI:27720 name: tris(phosphoglyceryl)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18838 alt_id: CHEBI:294 is_a: CHEBI:26186 ! polyprenyl phospho oligosaccharide [Term] id: CHEBI:277208 name: (3-\{(1R)-3-(3,4-dimethoxyphenyl)-1-[(\{(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid alt_id: CHEBI:40833 is_a: CHEBI:48591 ! N-acylpiperidine relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:27721 name: trans-tetradec-2-enoyl-CoA alt_id: CHEBI:10734 alt_id: CHEBI:27079 def: "A tetradecenoyl-CoA that has formula C35H60N7O17P3S." [] synonym: "(2E)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-tetradec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,48-49,51,53H,36H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBCVYCOKMMMWLX-ZDLTWDEWDR" RELATED InChIKey [ChEBI:] synonym: "trans-Tetradec-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "trans-tetradec-2-enoyl-coenzyme A" RELATED [ChEBI:] xref: KEGG COMPOUND:C05273 "KEGG COMPOUND" is_a: CHEBI:26900 ! tetradecenoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37271 ! trans-tetradec-2-enoic acid [Term] id: CHEBI:27722 name: 24-epi-brassinolide alt_id: CHEBI:1308 alt_id: CHEBI:19808 def: "A 2alpha-hydroxy steroid that has formula C28H48O6." [] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "24-epi-Brassinolide" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXVMHGVQKLDRKH-QHBHMFGVBJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11049 "KEGG COMPOUND" is_a: CHEBI:22921 ! brassinosteroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36858 ! 2alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36866 ! 23-hydroxy steroid [Term] id: CHEBI:27723 name: beta-cadinene alt_id: CHEBI:10354 alt_id: CHEBI:22833 def: "A cadinene that has formula C15H24." [] synonym: "(-)-beta-cadinene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "beta-Cadinene" EXACT [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "cadina-3,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USDOQCCMRDNVAH-KKUMJFAQBI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:523-47-7 "CAS Registry Number" xref: KEGG COMPOUND:523-47-7 "CAS Registry Number" xref: KEGG COMPOUND:C09625 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103330003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:523-47-7 "CAS Registry Number" is_a: CHEBI:22976 ! cadinene is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:27724 name: 2-Methylbenzyl alcohol alt_id: CHEBI:1198 alt_id: CHEBI:19690 is_a: CHEBI:25281 ! methylbenzyl alcohol [Term] id: CHEBI:27725 name: butin alt_id: CHEBI:22962 alt_id: CHEBI:3239 is_a: CHEBI:38739 ! trihydroxyflavanone [Term] id: CHEBI:27726 name: 6-chloro-1,3,5-triazine-2,4-diamine alt_id: CHEBI:23598 alt_id: CHEBI:4375 def: "A chloro-1,3,5-triazine that has formula C3H4ClN5." [] synonym: "2,4-diamino-6-chloro-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-diamino-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4,6-diaminotriazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deisopropyldeethylatrazine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)/f/h5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FVFVNNKYKYZTJU-QIWMFFDDCK" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] xref: Beilstein:124340 "Beilstein Registry Number" xref: ChemIDplus:3397-62-4 "CAS Registry Number" xref: KEGG COMPOUND:3397-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C06560 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3397-62-4 "CAS Registry Number" xref: UM-BBD:c0170 "UM-BBD compID" is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine relationship: has_functional_parent CHEBI:38071 ! 1,3,5-triazine-2,4-diamine relationship: has_functional_parent CHEBI:38074 ! 2-chloro-1,3,5-triazine [Term] id: CHEBI:27727 name: androstane-3,17-diol alt_id: CHEBI:22544 alt_id: CHEBI:250056 alt_id: CHEBI:2713 def: "A 17-hydroxy steroid that has formula C19H32O2." [] synonym: "[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "androstane-3,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Androstane-3,17-diol" EXACT [KEGG COMPOUND:] synonym: "Androstanediol" RELATED [KEGG COMPOUND:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-CAHXEBCQBF" RELATED InChIKey [ChEBI:] xref: Beilstein:9220448 "Beilstein Registry Number" xref: ChemIDplus:25126-76-5 "CAS Registry Number" xref: KEGG COMPOUND:25126-76-5 "CAS Registry Number" xref: KEGG COMPOUND:C07632 "KEGG COMPOUND" is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:36838 ! 17-hydroxy steroid is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:27729 name: digitonin alt_id: CHEBI:23727 alt_id: CHEBI:4548 alt_id: CHEBI:565359 def: "A spirostanyl glycoside that has formula C56H92O29." [] synonym: "(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C56H92O29" RELATED FORMULA [KEGG COMPOUND:] synonym: "Digitin" RELATED [ChemIDplus:] synonym: "Digitonin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVYVLBIGDKGWPX-XJVHMSFUBE" RELATED InChIKey [ChEBI:] xref: Beilstein:78654 "Beilstein Registry Number" xref: ChemIDplus:11024-24-1 "CAS Registry Number" xref: KEGG COMPOUND:11024-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C00765 "KEGG COMPOUND" is_a: CHEBI:38091 ! spirostanyl glycoside relationship: has_functional_parent CHEBI:28431 ! digitogenin [Term] id: CHEBI:27730 name: D-isoleucine alt_id: CHEBI:21044 alt_id: CHEBI:4201 alt_id: CHEBI:42091 def: "An isoleucine that has formula C6H13NO2." [] synonym: "(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "(R)-2-Amino-(S)-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ISOLEUCINE" EXACT [PDBeChem:] synonym: "D-Isoleucine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-FVIFFNQFDB" RELATED InChIKey [ChEBI:] xref: Beilstein:1721793 "Beilstein Registry Number" xref: ChemIDplus:319-78-8 "CAS Registry Number" xref: Gmelin:278733 "Gmelin Registry Number" xref: KEGG COMPOUND:C06418 "KEGG COMPOUND" xref: PDBeChem:DIL "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:24898 ! isoleucine relationship: is_conjugate_acid_of CHEBI:32608 ! D-isoleucinate relationship: is_conjugate_base_of CHEBI:32609 ! D-isoleucinium relationship: is_enantiomer_of CHEBI:17191 ! L-isoleucine [Term] id: CHEBI:27731 name: N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:21149 alt_id: CHEBI:5208 is_a: CHEBI:18313 ! D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramide [Term] id: CHEBI:27732 name: caffeine alt_id: CHEBI:116485 alt_id: CHEBI:22982 alt_id: CHEBI:3295 alt_id: CHEBI:41472 def: "A trimethylxanthine that has formula C8H10N4O2." [] synonym: "1,3,7-trimethyl-2,6-dioxopurine" RELATED [ChemIDplus:] synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,7-trimethylpurine-2,6-dione" RELATED [IUPHAR:] synonym: "1,3,7-trimethylxanthine" RELATED [NIST Chemistry WebBook:] synonym: "1-methyltheobromine" RELATED [ChemIDplus:] synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion" RELATED [NIST Chemistry WebBook:] synonym: "7-methyltheophylline" RELATED [NIST Chemistry WebBook:] synonym: "anhydrous caffeine" RELATED [KEGG DRUG:] synonym: "C8H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cafeina" RELATED [ChemIDplus:] synonym: "cafeine" RELATED [ChEBI:] synonym: "Caffeine" EXACT [KEGG COMPOUND:] synonym: "CAFFEINE" EXACT [PDBeChem:] synonym: "Cn1cnc2n(C)c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "Coffein" RELATED [ChemIDplus:] synonym: "guaranine" RELATED [IUPHAR:] synonym: "InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Koffein" RELATED [ChemIDplus:] synonym: "mateina" RELATED [ChemIDplus:] synonym: "methyltheobromine" RELATED [IUPHAR:] synonym: "teina" RELATED [ChEBI:] synonym: "Thein" RELATED [ChemIDplus:] synonym: "theine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:17705 "Beilstein Registry Number" xref: ChemIDplus:58-08-2 "CAS Registry Number" xref: DrugBank:DB00201 "DrugBank" xref: Gmelin:103040 "Gmelin Registry Number" xref: KEGG COMPOUND:58-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C07481 "KEGG COMPOUND" xref: KEGG DRUG:D00528 "KEGG DRUG" xref: NIST Chemistry WebBook:58-08-2 "CAS Registry Number" xref: PDBeChem:CFF "PDBeChem" is_a: CHEBI:27134 ! trimethylxanthine relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:35337 ! central nervous system stimulant relationship: has_role CHEBI:38809 ! ryanodine receptor modulator [Term] id: CHEBI:27733 name: (2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal alt_id: CHEBI:6460 def: "A lilac aldehyde that has formula C10H16O2." [] synonym: "(2R)-2-[(2S,5S)-5-ethenyl-5-methyltetrahydrofuran-2-yl]propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal" EXACT [IUPAC:] synonym: "[H]C(=O)[C@H](C)[C@]1([H])CC[C@](C)(O1)C=C" RELATED SMILES [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZQHCLBLRWNMJ-LPEHRKFABE" RELATED InChIKey [ChEBI:] synonym: "Lilac aldehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:81967-88-6 "CAS Registry Number" xref: KEGG COMPOUND:C08498 "KEGG COMPOUND" is_a: CHEBI:25038 ! lilac aldehyde [Term] id: CHEBI:27734 name: alpha-D-galactosyl-(1->3)-lipopolysaccharide alt_id: CHEBI:18908 alt_id: CHEBI:522 is_a: CHEBI:24169 ! galactosyllipopolysaccharide [Term] id: CHEBI:27735 name: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:12100 alt_id: CHEBI:21471 alt_id: CHEBI:39698 alt_id: CHEBI:7090 def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C15H25N5O15P2." [] synonym: "5-[(5-O-phosphono-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-O-phosphono-D-ribosyl)imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "[H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C15H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1/f/h18,27-28,30-31H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BLKFNHOCHNCLII-GPWALFNXDH" RELATED InChIKey [ChEBI:] synonym: "N(1)-(5'-phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotide" RELATED [ChEBI:] synonym: "N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "Phosphoribulosyl-formimino-AICAR-phosphate" RELATED [KEGG COMPOUND:] synonym: "PRFAR" RELATED [ChEBI:] xref: CiteXplore:12795595 "PubMed citation" xref: KEGG COMPOUND:C04916 "KEGG COMPOUND" is_a: CHEBI:37290 ! 1-(phosphoribosyl)imidazolecarboxamide relationship: is_conjugate_acid_of CHEBI:58525 ! 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(4-) [Term] id: CHEBI:27736 name: D-threo-3-methylmalic acid alt_id: CHEBI:21104 alt_id: CHEBI:4281 def: "A threo-3-methylmalic acid that has formula C5H8O5." [] synonym: "(2R,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-threo-3-Methylmalate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-XTFAJWMIDO" RELATED InChIKey [ChEBI:] xref: Beilstein:5249624 "Beilstein Registry Number" xref: KEGG COMPOUND:C06031 "KEGG COMPOUND" is_a: CHEBI:26982 ! threo-3-methylmalic acid relationship: is_enantiomer_of CHEBI:28456 ! L-threo-3-methylmalic acid [Term] id: CHEBI:27738 name: tris(phosphoglyceryl)n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18839 alt_id: CHEBI:295 is_a: CHEBI:26186 ! polyprenyl phospho oligosaccharide [Term] id: CHEBI:27739 name: 3-Vinylcatechol alt_id: CHEBI:1672 alt_id: CHEBI:20206 is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:27740 name: gamma-carotene alt_id: CHEBI:10560 alt_id: CHEBI:24189 def: "A cyclic carotene that has formula C40H56." [] synonym: "beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "gamma-Carotene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=HRQKOYFGHJYEFS-BXOLYSJBBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2066713 "Beilstein Registry Number" xref: ChemIDplus:472-93-5 "CAS Registry Number" xref: KEGG COMPOUND:C05435 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070260 "LIPID MAPS instance" is_a: CHEBI:35163 ! cyclic carotene [Term] id: CHEBI:27741 name: 3'-hydroxyflavonoid alt_id: CHEBI:1346 alt_id: CHEBI:13597 alt_id: CHEBI:19851 synonym: "3'-hydroxyflavonoid" EXACT [UniProt:] synonym: "3'-Hydroxyflavonoid" EXACT [KEGG COMPOUND:] synonym: "3'-hydroxyflavonoids" RELATED [ChEBI:] xref: KEGG COMPOUND:C02790 "KEGG COMPOUND" is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:27742 name: gibberellin A20 alt_id: CHEBI:14307 alt_id: CHEBI:24239 alt_id: CHEBI:5345 def: "A C19-gibberellin that has formula C19H24O5." [] synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)CCC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA20" RELATED [ChEBI:] synonym: "Gibberellin 20" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A20" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXFPYCSNYOFUCH-WCCILQKXDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02035 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170004 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58526 ! gibberellin A20(1-) [Term] id: CHEBI:27743 name: (+)-2,3-dienoyl fatty acyl thioester alt_id: CHEBI:18434 alt_id: CHEBI:6 synonym: "(+)-2,3-dienoyl fatty acyl thioesters" RELATED [ChEBI:] synonym: "(+)-2,3-Dienoyl fatty acyl thioesters" RELATED [KEGG COMPOUND:] synonym: "[*]SC(=O)C=C=C" RELATED SMILES [ChEBI:] synonym: "C4H3OSR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04347 "KEGG COMPOUND" is_a: CHEBI:51277 ! thioester [Term] id: CHEBI:27744 name: glyphosate alt_id: CHEBI:24423 alt_id: CHEBI:258327 alt_id: CHEBI:43013 alt_id: CHEBI:5510 def: "A phosphonic acid that has formula C3H8NO5P." [] synonym: "C3H8NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glyphosate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDDAORKBJWWYJS-JYGMYEITCW" RELATED InChIKey [ChEBI:] synonym: "N-(phosphonomethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CNCP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2045054 "Beilstein Registry Number" xref: ChEBI:c0134 "UM-BBD compID" xref: ChemIDplus:1071-83-6 "CAS Registry Number" xref: Gmelin:279222 "Gmelin Registry Number" xref: KEGG COMPOUND:1071-83-6 "CAS Registry Number" xref: KEGG COMPOUND:C01705 "KEGG COMPOUND" xref: PDBeChem:GPJ "PDBeChem" is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:44976 ! phosphonic acid relationship: has_role CHEBI:20569 ! 5-enolpyruvylshikimate-3-phosphate synthase inhibitor relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:27745 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27199 alt_id: CHEBI:9869 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:27746 name: m(7)G(5')pppAn alt_id: CHEBI:10592 alt_id: CHEBI:25102 is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate [Term] id: CHEBI:27747 name: L-HOMOARGININE alt_id: CHEBI:24605 alt_id: CHEBI:43266 alt_id: CHEBI:5749 synonym: "InChI=1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1/f/h9,11-12H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QUOGESRFPZDMMT-VJHLFLNGDL" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24606 ! homoarginine [Term] id: CHEBI:27748 name: D-ribosylnicotinic acid alt_id: CHEBI:25531 alt_id: CHEBI:500002 alt_id: CHEBI:7560 def: "A nicotinic acid derivative having a beta-D-ribosyl moiety attached to the ring nitrogen." [] synonym: "3-carboxy-1-(D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1/fC11H14NO6/h16H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUEDDPCUCPRQNY-QCAPGJLUDA" RELATED InChIKey [ChEBI:] synonym: "Nicotinate D-ribonucleoside" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(c2)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7043166 "Beilstein Registry Number" xref: KEGG COMPOUND:C05841 "KEGG COMPOUND" is_a: CHEBI:47896 ! pyridine nucleoside relationship: has_functional_parent CHEBI:15940 ! nicotinic acid relationship: is_conjugate_acid_of CHEBI:58527 ! D-ribosylnicotinate [Term] id: CHEBI:27749 name: beta-alanyl-L-lysine alt_id: CHEBI:10348 alt_id: CHEBI:22827 def: "A dipeptide that has formula C9H19N3O3." [] synonym: "beta-alanyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanyl-L-lysine" EXACT [KEGG COMPOUND:] synonym: "betaAla-Lys" RELATED [JCBN:] synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:] synonym: "C9H19N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PLDCWKCPEXNWJH-QINOMAKDDO" RELATED InChIKey [ChEBI:] synonym: "NCCCC[C@H](NC(=O)CCN)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6291173 "Beilstein Registry Number" xref: KEGG COMPOUND:C05341 "KEGG COMPOUND" is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:27750 name: ethyl acetate alt_id: CHEBI:113351 alt_id: CHEBI:2389 alt_id: CHEBI:23989 alt_id: CHEBI:42244 def: "The ethyl ester of acetic acid." [] synonym: "1-acetoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid ethyl ester" RELATED [ChemIDplus:] synonym: "acetic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "acetic ester" RELATED [NIST Chemistry WebBook:] synonym: "acetoxyethane" RELATED [ChemIDplus:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "CH3-CO-O-CH3" RELATED [IUPAC:] synonym: "Essigester" RELATED [NIST Chemistry WebBook:] synonym: "Essigsaeureethylester" RELATED [ChEBI:] synonym: "ETHYL ACETATE" EXACT [PDBeChem:] synonym: "ethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl acetate" EXACT [KEGG COMPOUND:] synonym: "ethyl acetic ester" RELATED [NIST Chemistry WebBook:] synonym: "ethyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "Ethylacetat" RELATED [ChEBI:] synonym: "Ethylazetat" RELATED [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XEKOWRVHYACXOJ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "vinegar naphtha" RELATED [UM-BBD:] xref: Beilstein:506104 "Beilstein Registry Number" xref: ChemIDplus:141-78-6 "CAS Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: Gmelin:26306 "Gmelin Registry Number" xref: KEGG COMPOUND:141-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C00849 "KEGG COMPOUND" xref: NIST Chemistry WebBook:141-78-6 "CAS Registry Number" xref: PDBeChem:EEE "PDBeChem" xref: UM-BBD:c0036 "UM-BBD compID" is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:48358 ! polar aprotic solvent [Term] id: CHEBI:27751 name: (R)-norcoclaurine alt_id: CHEBI:18692 alt_id: CHEBI:347 alt_id: CHEBI:547605 def: "A norcoclaurine that has formula C16H17NO3." [] synonym: "(+)-Demethylcoclaurine" RELATED [KEGG COMPOUND:] synonym: "(+)-demethylcoclaurine" RELATED [ChEBI:] synonym: "(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Norcoclaurine" EXACT [KEGG COMPOUND:] synonym: "(R)-norcoclaurine" EXACT [ChEBI:] synonym: "6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "6,7-dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [ChEBI:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-CQSZACIVBS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:106032-53-5 "CAS Registry Number" xref: KEGG COMPOUND:C06347 "KEGG COMPOUND" is_a: CHEBI:25591 ! norcoclaurine [Term] id: CHEBI:27752 name: 2-hexaprenyl-6-methoxy-1,4-benzoquinone alt_id: CHEBI:1108 alt_id: CHEBI:19590 def: "A polyprenylbenzoquinone that has formula C37H54O3." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxy-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hexaprenyl-6-methoxy-1,4-benzoquinone" EXACT [KEGG COMPOUND:] synonym: "C37H54O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:] synonym: "InChIKey=SCPRZSDIZDIQOW-FRICUITQBZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05803 "KEGG COMPOUND" is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:27753 name: 1-methoxyphenanthrene alt_id: CHEBI:19058 alt_id: CHEBI:638 def: "A phenanthrene that has formula C15H12O." [] synonym: "1-methoxyphenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methoxyphenanthrene" EXACT [KEGG COMPOUND:] synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ONMKCYMMGBIVPT-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "methyl 1-phenanthryl ether" RELATED [IUPAC:] xref: Beilstein:1956592 "Beilstein Registry Number" xref: KEGG COMPOUND:834-99-1 "CAS Registry Number" xref: KEGG COMPOUND:C11433 "KEGG COMPOUND" xref: UM-BBD:c0451 "UM-BBD compID" is_a: CHEBI:25961 ! phenanthrenes [Term] id: CHEBI:27754 name: methacrylyl-CoA alt_id: CHEBI:1208 alt_id: CHEBI:19706 synonym: "2-Methylprop-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(2-methyl-2-propenoate)" RELATED [ChemIDplus:] synonym: "InChI=1/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPALUEYCDZWBOV-GQJYTBCYDC" RELATED InChIKey [ChEBI:] synonym: "Methacrylyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Methacrylyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Methylacrylyl-CoA" RELATED [KEGG COMPOUND:] xref: ChemIDplus:6008-91-9 "CAS Registry Number" xref: KEGG COMPOUND:C03460 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:25219 ! methacrylic acid [Term] id: CHEBI:27756 name: N-acetyl-D-galactosaminyl undecaprenyl diphosphate alt_id: CHEBI:21515 alt_id: CHEBI:7121 is_a: CHEBI:24154 ! galactosamine phosphate is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate [Term] id: CHEBI:27757 name: 4-chlorobiphenyl alt_id: CHEBI:113540 alt_id: CHEBI:1805 alt_id: CHEBI:20336 def: "A monochlorobiphenyl that has formula C12H9Cl." [] synonym: "1-Chloro-4-phenyl benzene" RELATED [KEGG COMPOUND:] synonym: "4-Chlorbiphenyl" RELATED [ChEBI:] synonym: "4-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "4-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "4-Monochloro-biphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWNLURCHDRMHC-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "p-chlorobiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "p-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] xref: Beilstein:774966 "Beilstein Registry Number" xref: ChEBI:c0177 "UM-BBD compID" xref: ChemIDplus:2051-62-9 "CAS Registry Number" xref: Gmelin:131583 "Gmelin Registry Number" xref: KEGG COMPOUND:2051-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C06584 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2051-62-9 "CAS Registry Number" is_a: CHEBI:36717 ! monochlorobiphenyl [Term] id: CHEBI:27758 name: 3,4-dihydroxybenzenesulfonic acid alt_id: CHEBI:1938 def: "A dihydroxybenzenesulfonic acid that has formula C6H6O5S." [] synonym: "3,4-dihydroxybenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfocatechol" RELATED [KEGG COMPOUND:] synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LTPDITOEDOAWRU-BGGKNDAXCW" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2099722 "Beilstein Registry Number" xref: ChemIDplus:7134-09-0 "CAS Registry Number" xref: KEGG COMPOUND:7134-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C06674 "KEGG COMPOUND" is_a: CHEBI:26826 ! dihydroxybenzenesulfonic acid relationship: is_conjugate_acid_of CHEBI:20478 ! 3,4-dihydroxybenzenesulfonate [Term] id: CHEBI:27759 name: poly[(1->4)-alpha-L-guluronate] alt_id: CHEBI:26169 alt_id: CHEBI:8291 is_a: CHEBI:24463 ! guluronates [Term] id: CHEBI:27760 name: L-Selenocystathionine alt_id: CHEBI:21384 alt_id: CHEBI:6297 is_a: CHEBI:26630 ! selenocystathionine [Term] id: CHEBI:27761 name: (S)-prunasin alt_id: CHEBI:18788 alt_id: CHEBI:426 def: "A prunasin that has formula C14H17NO6." [] synonym: "(2S)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "(S)-Mandelonitrile beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKSZEJFBGODIJW-YOVYLDAJBT" RELATED InChIKey [ChEBI:] synonym: "L-prunasin" RELATED [ChemIDplus:] synonym: "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:91508 "Beilstein Registry Number" xref: ChemIDplus:99-19-4 "CAS Registry Number" xref: KEGG COMPOUND:C04273 "KEGG COMPOUND" is_a: CHEBI:25150 ! prunasin [Term] id: CHEBI:27762 name: 3-hydroxypropanoyl-CoA alt_id: CHEBI:1554 alt_id: CHEBI:20080 def: "A 3-hydroxyacyl-CoA that has formula C24H40N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropanoyl coenzymeA" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxypropionyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1/f/h26-27,38-39,41,43H,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BERBFZCUSMQABM-SOUWGQIADK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05668 "KEGG COMPOUND" is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15539 ! propionyl-CoA relationship: has_functional_parent CHEBI:33404 ! 3-hydroxypropionic acid relationship: is_conjugate_acid_of CHEBI:58528 ! 3-hydroxypropanoyl-CoA(4-) [Term] id: CHEBI:27763 name: polymannuronate alt_id: CHEBI:26190 alt_id: CHEBI:8308 is_a: CHEBI:25175 ! mannuronates [Term] id: CHEBI:27764 name: 3-aminobenzenesulfonic acid alt_id: CHEBI:1452 def: "An aminobenzenesulfonic acid that has formula C6H7NO3S." [] synonym: "1-aminobenzene-3-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "aniline-m-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAJAQTYSTDTMCU-FZOZFQFYCS" RELATED InChIKey [ChEBI:] synonym: "m-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "m-anilinesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-sulfanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "Metanilic acid" RELATED [KEGG COMPOUND:] synonym: "Nc1cccc(c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:473264 "Beilstein Registry Number" xref: ChemIDplus:121-47-1 "CAS Registry Number" xref: Gmelin:407267 "Gmelin Registry Number" xref: KEGG COMPOUND:121-47-1 "CAS Registry Number" xref: KEGG COMPOUND:C06334 "KEGG COMPOUND" xref: NIST Chemistry WebBook:121-47-1 "CAS Registry Number" is_a: CHEBI:33557 ! aminobenzenesulfonic acid relationship: is_conjugate_acid_of CHEBI:19963 ! 3-aminobenzenesulfonate [Term] id: CHEBI:27765 name: (S)-3-hydroxy-3-methyl-2-oxopentanoate alt_id: CHEBI:18736 alt_id: CHEBI:379 def: "The S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate." [] synonym: "(3S)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxy-3-methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "(S)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@](C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1/fC6H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-HTGSDEMPDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06005 "KEGG COMPOUND" is_a: CHEBI:53338 ! 3-hydroxy-3-methyl-2-oxopentanoate relationship: is_conjugate_base_of CHEBI:53335 ! (S)-3-hydroxy-3-methyl-2-oxopentanoic acid relationship: is_enantiomer_of CHEBI:49257 ! (R)-3-hydroxy-3-methyl-2-oxopentanoate [Term] id: CHEBI:27767 name: 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone alt_id: CHEBI:11668 alt_id: CHEBI:1318 alt_id: CHEBI:19821 alt_id: CHEBI:583907 alt_id: CHEBI:589716 def: "A dimethoxyflavone that has formula C17H14O8." [] synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone" EXACT [ChEBI:] synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WGWGXVOAFMLMJZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04581 "KEGG COMPOUND" is_a: CHEBI:23798 ! dimethoxyflavone is_a: CHEBI:38684 ! tetrahydroxyflavone [Term] id: CHEBI:27768 name: 7alpha-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:20799 alt_id: CHEBI:2291 def: "A 17-oxo steroid that has formula C19H26O3." [] synonym: "7alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "7alpha-Hydroxyandrostenedione" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFWLQMQUJQUZBD-TYHLISGHBT" RELATED InChIKey [ChEBI:] xref: Beilstein:3121416 "Beilstein Registry Number" xref: KEGG COMPOUND:C05296 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020071 "LIPID MAPS instance" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:27769 name: 2',6'-Dimethoxy-4'-hydroxyacetophenone alt_id: CHEBI:19224 alt_id: CHEBI:833 is_a: CHEBI:25387 ! monohydroxyacetophenone [Term] id: CHEBI:27770 name: nonanoyl-CoA alt_id: CHEBI:25581 alt_id: CHEBI:7617 def: "An acyl-CoA that has formula C30H52N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(nonanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-nonanoate" RELATED [ChEBI:] synonym: "InChI=1/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,43-44,46,48H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLDUTYVSAGSKIV-MHHWRGARDJ" RELATED InChIKey [ChEBI:] synonym: "Nonanoyl-coa" EXACT [ChemIDplus:] synonym: "Nonanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Nonanoyl-coenzyme A" RELATED [ChemIDplus:] xref: ChemIDplus:17331-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C01942 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:29019 ! nonanoic acid [Term] id: CHEBI:27771 name: 16alpha-hydroxydehydroepiandrosterone alt_id: CHEBI:19163 alt_id: CHEBI:775 def: "A 16alpha-hydroxy steroid that has formula C19H28O3." [] synonym: "16alpha-Hydroxydehydroepiandrosterone" EXACT [KEGG COMPOUND:] synonym: "16alpha-Hydroxydehydroisoandrosterone" RELATED [ChemIDplus:] synonym: "3beta,16alpha-dihydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Androstene-3beta,16alpha-diol-17-one" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C19H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQIVKFZWLZJXJT-DNKQKWOHBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2625823 "Beilstein Registry Number" xref: ChemIDplus:1232-73-1 "CAS Registry Number" xref: KEGG COMPOUND:1232-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C05139 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020064 "LIPID MAPS instance" is_a: CHEBI:16799 ! 16alpha-hydroxy steroid is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:27772 name: 4-chlorocatechol alt_id: CHEBI:1806 alt_id: CHEBI:20338 def: "A chlorocatechol that has formula C6H5ClO2." [] synonym: "4-chloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "4-chlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chlorocatechol" EXACT [KEGG COMPOUND:] synonym: "4-chloropyrocatechol" RELATED [ChemIDplus:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WWOBYPKUYODHDG-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Cl)cc1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907691 "Beilstein Registry Number" xref: ChEBI:c0296 "UM-BBD compID" xref: ChemIDplus:2138-22-9 "CAS Registry Number" xref: Gmelin:602391 "Gmelin Registry Number" xref: KEGG COMPOUND:2138-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C02375 "KEGG COMPOUND" is_a: CHEBI:23138 ! chlorocatechol [Term] id: CHEBI:27773 name: cis-3-enoyl-CoA alt_id: CHEBI:10475 alt_id: CHEBI:23291 def: "A 3-enoyl-CoA in which the beta C=C double bond has cis stereochemistry." [] synonym: "C25H39N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/[*]" RELATED SMILES [ChEBI:] synonym: "cis-3-Enoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05057 "KEGG COMPOUND" is_a: CHEBI:20012 ! 3-enoyl-CoA [Term] id: CHEBI:27774 name: lubimin alt_id: CHEBI:25077 alt_id: CHEBI:6551 synonym: "C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVNHRPKRNTGKO-ZSAUSMIDBK" RELATED InChIKey [ChEBI:] is_a: CHEBI:36755 ! vetispirane sesquiterpenoid relationship: has_role CHEBI:26619 ! secondary metabolite relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:27775 name: P(1),P(3)-bis(5'-adenosyl) triphosphate alt_id: CHEBI:12728 alt_id: CHEBI:21997 alt_id: CHEBI:439757 alt_id: CHEBI:7874 def: "A purine ribonucleoside 5'-triphosphate that has formula C20H27N10O16P3." [] synonym: "A(5')p3(5')A" RELATED [CBN:] synonym: "Adenosine(3)triphosphate adenosine" RELATED [ChemIDplus:] synonym: "adenosine(5')triphospho(5')adenosine" RELATED [CBN:] synonym: "Ap3A" RELATED [ChemIDplus:] synonym: "ApppA" RELATED [KEGG COMPOUND:] synonym: "C20H27N10O16P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diadenosine triphosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37,39H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCICUPZZLIQAPA-MXSAYJJQDI" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "P(1),P(3)-bis(5'-adenosyl) trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "P1,P3-Bis(5'-adenosyl) triphosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:603878 "Beilstein Registry Number" xref: ChemIDplus:56432-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C06197 "KEGG COMPOUND" is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: is_conjugate_acid_of CHEBI:58529 ! P(1),P(3)-bis(5'-adenosyl) triphosphate(4-) [Term] id: CHEBI:27776 name: geissospermine alt_id: CHEBI:24203 alt_id: CHEBI:5284 relationship: has_parent_hydride CHEBI:33637 ! ortho-fused compound relationship: has_parent_hydride CHEBI:35653 ! corynan [Term] id: CHEBI:27777 name: acetohydroxamic acid alt_id: CHEBI:137820 alt_id: CHEBI:22176 alt_id: CHEBI:2396 alt_id: CHEBI:43006 def: "A member of the acetohydroxamic acids that has formula C2H5NO2." [] synonym: "Acethydroxamsaeure" RELATED [ChemIDplus:] synonym: "Acethydroxamsaure" RELATED [DrugBank:] synonym: "Acetic acid, oxime" RELATED [ChemIDplus:] synonym: "Acetohydroxamic acid" EXACT [KEGG COMPOUND:] synonym: "ACETOHYDROXAMIC ACID" EXACT [PDBeChem:] synonym: "acetohydroximic acid" RELATED INN [ChemIDplus:] synonym: "Acetylhydroxamic acid" RELATED [DrugBank:] synonym: "acide acetohydroxamique" RELATED INN [ChEBI:] synonym: "acido acetohidroxamico" RELATED INN [ChEBI:] synonym: "acidum acetohydroxamicum" RELATED INN [ChEBI:] synonym: "AHA" RELATED [ChemIDplus:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NO" RELATED SMILES [ChEBI:] synonym: "Cetohyroxamic acid" RELATED [DrugBank:] synonym: "InChI=1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRUDCFGSUDOHDG-TULZNQERCP" RELATED InChIKey [ChEBI:] synonym: "Lithostat" RELATED BRAND_NAME [DrugBank:] synonym: "Methylhydroxamic acid" RELATED [ChemIDplus:] synonym: "N-Acetyl hydroxyacetamide" RELATED [ChemIDplus:] synonym: "N-Acetylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-Hydroxyacetamide" RELATED [ChEBI:] synonym: "N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1739019 "Beilstein Registry Number" xref: ChemIDplus:546-88-3 "CAS Registry Number" xref: DrugBank:DB00551 "DrugBank" xref: KEGG COMPOUND:546-88-3 "CAS Registry Number" xref: KEGG COMPOUND:C06808 "KEGG COMPOUND" xref: KEGG DRUG:D00220 "KEGG DRUG" xref: NIST Chemistry WebBook:546-88-3 "CAS Registry Number" xref: PDBeChem:HAE "PDBeChem" is_a: CHEBI:22177 ! acetohydroxamic acids relationship: has_role CHEBI:50635 ! urease inhibitor relationship: is_tautomer_of CHEBI:49029 ! N-hydroxyacetimidic acid [Term] id: CHEBI:27778 name: abequose alt_id: CHEBI:22141 alt_id: CHEBI:2362 def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "3,6-deoxy-D-galactose" RELATED [ChEBI:] synonym: "3,6-Deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "3,6-deoxy-D-xylo-hexose" RELATED [ChEBI:] synonym: "3,6-Deoxy-D-xylo-hexose" RELATED [KEGG COMPOUND:] synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [ChEBI:] synonym: "3,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [JCBN:] synonym: "3-deoxy-D-fucose" RELATED [ChEBI:] synonym: "3-Deoxy-D-fucose" RELATED [KEGG COMPOUND:] synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "Abe" RELATED [JCBN:] synonym: "Abequose" EXACT [KEGG COMPOUND:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTQICZXQYZQNE-HSUXUTPPBP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:56816-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C06471 "KEGG COMPOUND" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:27779 name: griseofulvin alt_id: CHEBI:116303 alt_id: CHEBI:24429 alt_id: CHEBI:5546 def: "Antibiotic produced by Penicillium griseofulvum." [] synonym: "(+)-griseofulvin" RELATED [NIST Chemistry WebBook:] synonym: "(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "amudane" RELATED [NIST Chemistry WebBook:] synonym: "C17H17ClO6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC" RELATED SMILES [ChEBI:] synonym: "Curling factor" RELATED BRAND_NAME [DrugBank:] synonym: "Fulcin" RELATED BRAND_NAME [DrugBank:] synonym: "Fulvicin" RELATED BRAND_NAME [DrugBank:] synonym: "Grifulvin" RELATED BRAND_NAME [DrugBank:] synonym: "Grisactin" RELATED BRAND_NAME [DrugBank:] synonym: "griseofulvin" RELATED INN [KEGG DRUG:] synonym: "Griseofulvin" EXACT [KEGG COMPOUND:] synonym: "griseofulvina" RELATED INN [ChemIDplus:] synonym: "griseofulvine" RELATED INN [ChemIDplus:] synonym: "griseofulvinum" RELATED INN [ChemIDplus:] synonym: "Grisovin" RELATED BRAND_NAME [DrugBank:] synonym: "Grysio" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDUHZTYCFQRHIY-RBHXEPJQBE" RELATED InChIKey [ChEBI:] synonym: "Lamoryl" RELATED BRAND_NAME [DrugBank:] synonym: "Likuden" RELATED BRAND_NAME [DrugBank:] synonym: "Poncyl" RELATED BRAND_NAME [DrugBank:] synonym: "Spirofulvin" RELATED BRAND_NAME [DrugBank:] synonym: "Sporostatin" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:95226 "Beilstein Registry Number" xref: ChemIDplus:126-07-8 "CAS Registry Number" xref: DrugBank:DB00400 "DrugBank" xref: KEGG COMPOUND:126-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C06686 "KEGG COMPOUND" xref: KEGG DRUG:D00209 "KEGG DRUG" xref: LIPID MAPS:LMPK13060001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:126-07-8 "CAS Registry Number" xref: Patent:US3069328 "Patent" xref: Patent:US3069329 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:27780 name: detergent alt_id: CHEBI:23648 alt_id: CHEBI:4456 def: "A surfactant (or a mixture containing one or more surfactants) having cleaning properties in dilute solutions." [] synonym: "detergent" EXACT IUPAC_NAME [IUPAC:] synonym: "Detergents" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01689 "KEGG COMPOUND" is_a: CHEBI:33232 ! application is_a: CHEBI:35195 ! surfactant [Term] id: CHEBI:27781 name: myristoleic acid alt_id: CHEBI:25454 alt_id: CHEBI:603602 alt_id: CHEBI:7058 def: "A tetradecenoic acid that has formula C14H26O2." [] synonym: "(9Z)-tetradec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-Tetradecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-Tetradec-9-enoic acid" RELATED [KEGG COMPOUND:] synonym: "9-Tetradecenoic acid" RELATED [KEGG COMPOUND:] synonym: "C14H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-Delta(9)-tetradecenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YWWVWXASSLXJHU-ZADOYLSODN" RELATED InChIKey [ChEBI:] synonym: "Myristoleic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:1724311 "Beilstein Registry Number" xref: ChemIDplus:544-64-9 "CAS Registry Number" xref: KEGG COMPOUND:544-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C08322 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030051 "LIPID MAPS instance" is_a: CHEBI:36004 ! tetradecenoic acid relationship: is_conjugate_acid_of CHEBI:32370 ! myristoleate [Term] id: CHEBI:27782 name: 3'-dehydro-ATP alt_id: CHEBI:1350 alt_id: CHEBI:19853 relationship: has_functional_parent CHEBI:15422 ! ATP [Term] id: CHEBI:27783 name: 11beta,17alpha,21-trihydroxypregnenolone alt_id: CHEBI:19130 alt_id: CHEBI:733 def: "A 21-hydroxy steroid that has formula C21H32O5." [] synonym: "11beta,17alpha,21-Trihydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "3beta,11beta,17,21-tetrahydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAFVWTUQBYRPOB-HCMGWXKDBF" RELATED InChIKey [ChEBI:] xref: Beilstein:2629658 "Beilstein Registry Number" xref: KEGG COMPOUND:C05489 "KEGG COMPOUND" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:27784 name: gentamycin C1a alt_id: CHEBI:14295 alt_id: CHEBI:24210 alt_id: CHEBI:425034 alt_id: CHEBI:43706 alt_id: CHEBI:5310 def: "A gentamycin C that has formula C19H39N5O7." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H39N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Gentamicin C1a" RELATED [KEGG COMPOUND:] synonym: "Gentamycin C12" RELATED [ChemIDplus:] synonym: "InChI=1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGXETMJINRLTH-BOZYPMBZBY" RELATED InChIKey [ChEBI:] synonym: "O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] xref: ChemIDplus:26098-04-4 "CAS Registry Number" xref: KEGG COMPOUND:26098-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C00908 "KEGG COMPOUND" is_a: CHEBI:28417 ! gentamycin C relationship: is_conjugate_base_of CHEBI:58530 ! gentamycin C1a(5+) [Term] id: CHEBI:277842 name: amphotericin B methyl ester def: "The methyl ester of amphotericin B." [] synonym: "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2" RELATED SMILES [ChEBI:] synonym: "AME" RELATED [ChEBI:] synonym: "Amphotericin B Me Ester" RELATED [ChEMBL:] synonym: "C48H75NO17" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-47-45(59)42(49)44(58)31(4)64-47)25-39-41(46(60)62-5)38(55)27-48(61,66-39)26-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-40(56)63-30(3)29(2)43(28)57/h6-19,28-39,41-45,47,50-55,57-59,61H,20-27,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAZIZEMIKKIBCA-TYVGYKFWBW" RELATED InChIKey [ChEBI:] synonym: "methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylamphotericin B" RELATED [ChemIDplus:] xref: Beilstein:6264916 "Beilstein Registry Number" xref: ChemIDplus:36148-89-7 "CAS Registry Number" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:2682 ! amphotericin B relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:27785 name: 1,2,3,4-tetrachlorodibenzodioxine alt_id: CHEBI:18856 alt_id: CHEBI:326858 alt_id: CHEBI:478 def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." [] synonym: "1,2,3,4-TCDD" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-Tetrachlorodibenzo-para-dioxin" RELATED [ChemIDplus:] synonym: "1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHHDLMTUOLVHY-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:30746-58-8 "CAS Registry Number" xref: KEGG COMPOUND:30746-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C11058 "KEGG COMPOUND" xref: NIST Chemistry WebBook:30746-58-8 "CAS Registry Number" is_a: CHEBI:36682 ! polychlorinated dibenzodioxine [Term] id: CHEBI:27786 name: hydroxocobalamin alt_id: CHEBI:24652 alt_id: CHEBI:5795 alt_id: CHEBI:5803 def: "A cobalamin that has formula C62H89CoN13O15P." [] synonym: "[H]O[Co+]1234N5C6=C(C)C7=[N]1C(=CC8=[N]2C(=C(C)C9=[N]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)[N@@H]%11C=[N]4c%12cc(C)c(C)cc%11%12)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C62H89CoN13O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxocobalamin" EXACT [CBN:] synonym: "Hydroxocobalamin" EXACT [KEGG COMPOUND:] synonym: "Hydroxycobalamin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.Co.HO/h69H,63-68H2;;1h/q-2;m;-1/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YOZNUFWCRFCGIH-LZVVIQDPDO" RELATED InChIKey [ChEBI:] synonym: "OH-Cbl" RELATED [CBN:] synonym: "vitamin B-12b" RELATED [CBN:] xref: ChemIDplus:13422-51-0 "CAS Registry Number" xref: Gmelin:5723 "Gmelin Registry Number" xref: KEGG COMPOUND:13422-51-0 "CAS Registry Number" xref: KEGG COMPOUND:C08230 "KEGG COMPOUND" is_a: CHEBI:23334 ! cobalamins relationship: is_conjugate_base_of CHEBI:15852 ! aquacob(III)alamin [Term] id: CHEBI:27787 name: 15-cis-phytoene alt_id: CHEBI:10486 alt_id: CHEBI:23312 def: "A phytoene that has formula C40H64." [] synonym: "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC:] synonym: "15-cis-7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "cis-phytoene" RELATED [LIPID MAPS:] synonym: "InChI=1/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=YVLPJIGOMTXXLP-BHLJUDRVBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1717506 "Beilstein Registry Number" xref: KEGG COMPOUND:C05421 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070255 "LIPID MAPS instance" is_a: CHEBI:26119 ! phytoene [Term] id: CHEBI:27788 name: N-glycoloyl-D-mannosamine 6-phosphate alt_id: CHEBI:21723 alt_id: CHEBI:7289 def: "A N-acyl-D-mannosamine 6-phosphate that has formula C8H16NO10P." [] synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-6-O-phosphono-D-mannopyranose" RELATED [IUPAC:] synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8?/m1/s1/f/h9,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKPOEZPMXKUZBS-ZZOKTXBNDV" RELATED InChIKey [ChEBI:] synonym: "N-Glycolyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04336 "KEGG COMPOUND" is_a: CHEBI:16173 ! N-acyl-D-mannosamine 6-phosphate relationship: has_functional_parent CHEBI:27503 ! D-mannosamine [Term] id: CHEBI:27789 name: 1,2-dichloroethane alt_id: CHEBI:117017 alt_id: CHEBI:18881 alt_id: CHEBI:49557 alt_id: CHEBI:497 def: "A chloroethane that has formula C2H4Cl2." [] synonym: "1,2-DCE" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dichloraethan" RELATED [ChEBI:] synonym: "1,2-dichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dichloroethane" EXACT [KEGG COMPOUND:] synonym: "1,2-DICHLOROETHANE" EXACT [PDBeChem:] synonym: "Aethylenchlorid" RELATED [ChEBI:] synonym: "Aethylendichlorid" RELATED [ChEBI:] synonym: "alpha,beta-dichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCCl" RELATED SMILES [ChEBI:] synonym: "DCE" RELATED [ChemIDplus:] synonym: "Dutch liquid" RELATED [KEGG COMPOUND:] synonym: "EDC" RELATED [ChemIDplus:] synonym: "ethane dichloride" RELATED [ChemIDplus:] synonym: "ethylene chloride" RELATED [ChemIDplus:] synonym: "Ethylene dichloride" RELATED [KEGG COMPOUND:] synonym: "Glycol dichloride" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WSLDOOZREJYCGB-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:605264 "Beilstein Registry Number" xref: ChemIDplus:107-06-2 "CAS Registry Number" xref: Gmelin:49272 "Gmelin Registry Number" xref: KEGG COMPOUND:107-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C06752 "KEGG COMPOUND" xref: NIST Chemistry WebBook:107-06-2 "CAS Registry Number" xref: PDBeChem:DCE "PDBeChem" xref: UM-BBD:c0001 "UM-BBD compID" is_a: CHEBI:36016 ! chloroethanes relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:48355 ! non-polar solvent [Term] id: CHEBI:27790 name: Se-Propenylselenocysteine se-oxide alt_id: CHEBI:22079 alt_id: CHEBI:9070 is_a: CHEBI:26632 ! selenocysteines [Term] id: CHEBI:27791 name: P(1),P(4)-bis(uridin-5'-yl) tetraphosphate alt_id: CHEBI:22000 alt_id: CHEBI:470168 alt_id: CHEBI:7877 def: "A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions." [] synonym: "C18H26N4O23P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diquafosol" RELATED INN [ChemIDplus:] synonym: "InChI=1/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1/f/h19-20,31,33,35,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMLMACJWHPHKGR-ZUIONAGFDW" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate" RELATED [ChemIDplus:] xref: Beilstein:10232670 "Beilstein Registry Number" xref: ChemIDplus:59985-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C06198 "KEGG COMPOUND" is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:37068 ! pyrimidine ribonucleoside 5'-tetraphosphate relationship: has_role CHEBI:53142 ! P2Y2 receptor agonist [Term] id: CHEBI:27792 name: DL-Cycloserine alt_id: CHEBI:21122 alt_id: CHEBI:4288 is_a: CHEBI:23503 ! cycloserines [Term] id: CHEBI:27793 name: beta-carotene 5,6-epoxide alt_id: CHEBI:10356 alt_id: CHEBI:22835 def: "An epoxycarotenoid that has formula C40H56O." [] synonym: "5,6-epoxy-5,6-dihydro-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-epoxy-beta,beta-carotene" RELATED [ChemIDplus:] synonym: "beta-Carotene 5,6-epoxide" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCRIPILOFSMFG-WWSVUWEKBE" RELATED InChIKey [ChEBI:] xref: Beilstein:65717 "Beilstein Registry Number" xref: ChemIDplus:1923-89-3 "CAS Registry Number" xref: KEGG COMPOUND:1923-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C08587 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070267 "LIPID MAPS instance" is_a: CHEBI:23043 ! epoxycarotenoid [Term] id: CHEBI:27794 name: isoferulic acid alt_id: CHEBI:24888 alt_id: CHEBI:6010 is_a: CHEBI:24031 ! ferulic acids [Term] id: CHEBI:27795 name: beta-erythroidine alt_id: CHEBI:10416 alt_id: CHEBI:22839 is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:27796 name: trimethobenzamide alt_id: CHEBI:27123 alt_id: CHEBI:9730 def: "The amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans." [] synonym: "C21H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=FEZBIKUBAYAZIU-QWOVJGMICI" RELATED InChIKey [ChEBI:] synonym: "N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide" RELATED [DrugBank:] synonym: "N-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethobenzamide" RELATED INN [ChemIDplus:] synonym: "trimethobenzamidum" RELATED INN [ChemIDplus:] synonym: "trimetobenzamida" RELATED INN [ChemIDplus:] xref: Beilstein:2186451 "Beilstein Registry Number" xref: ChemIDplus:138-56-7 "CAS Registry Number" xref: DrugBank:DB00662 "DrugBank" xref: KEGG COMPOUND:138-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C07178 "KEGG COMPOUND" xref: KEGG DRUG:D08643 "KEGG DRUG" is_a: CHEBI:22702 ! benzamides is_a: CHEBI:33256 ! primary amide is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:27797 name: 4-amino-6-chloro-1,3,5-triazin-2-ol alt_id: CHEBI:1041 alt_id: CHEBI:19501 def: "A monoamino-1,3,5-triazine that has formula C3H3ClN4O." [] synonym: "2-Chloro-4-hydroxy-6-amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "4-amino-6-chloro-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3ClN4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)/f/h9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCVXTFBVDVFGE-LJRFYTFTCO" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(O)nc(Cl)n1" RELATED SMILES [ChEBI:] xref: Beilstein:510163 "Beilstein Registry Number" xref: ChemIDplus:38862-29-2 "CAS Registry Number" xref: KEGG COMPOUND:38862-29-2 "CAS Registry Number" xref: KEGG COMPOUND:C08735 "KEGG COMPOUND" xref: UM-BBD:c0173 "UM-BBD compID" is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38169 ! monoamino-1,3,5-triazine is_a: CHEBI:38172 ! monohydroxy-1,3,5-triazine [Term] id: CHEBI:27798 name: nitrobenzene alt_id: CHEBI:116696 alt_id: CHEBI:25551 alt_id: CHEBI:44199 alt_id: CHEBI:7588 def: "A nitro- derivative of benzene, carrying a single nitro substituent on the benzene ring." [] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=LQNUZADURLCDLV-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "NITROBENZENE" EXACT [PDBeChem:] synonym: "Nitrobenzene" EXACT [KEGG COMPOUND:] synonym: "Nitrobenzol" RELATED [KEGG COMPOUND:] synonym: "O=N(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "oil of mirbane" RELATED [ChEBI:] xref: Beilstein:507540 "Beilstein Registry Number" xref: ChEBI:c0313 "UM-BBD compID" xref: ChemIDplus:98-95-3 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: Gmelin:50357 "Gmelin Registry Number" xref: KEGG COMPOUND:98-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C06813 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-95-3 "CAS Registry Number" xref: PDBeChem:NBZ "PDBeChem" is_a: CHEBI:48109 ! nitrobenzenes is_a: CHEBI:51132 ! nitroarene [Term] id: CHEBI:27799 name: lokundjoside alt_id: CHEBI:25070 alt_id: CHEBI:6515 def: "An alpha-L-rhamnoside that has formula C29H44O10." [] synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "Bipindogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C29H44O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cuspidoside" RELATED [ChemIDplus:] synonym: "InChI=1/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WRORFDCUNLGVJF-WGLBOFLQBX" RELATED InChIKey [ChEBI:] synonym: "Locundioside" RELATED [ChemIDplus:] synonym: "Lokundjoside" EXACT [KEGG COMPOUND:] xref: Beilstein:101282 "Beilstein Registry Number" xref: ChemIDplus:6869-51-8 "CAS Registry Number" xref: KEGG COMPOUND:6869-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C08874 "KEGG COMPOUND" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:38243 ! bipindogenin [Term] id: CHEBI:27801 name: dTDP-L-mycarose alt_id: CHEBI:23554 alt_id: CHEBI:29731 def: "A dTDP-sugar that has formula C17H28N2O14P2." [] synonym: "C17H28N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-2,6-dideoxy-3-C-methyl-L-ribo-hexose" RELATED [ChEBI:] synonym: "dTDP-L-mycarose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13?,14-,17+/m0/s1/f/h18,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=WILFWCJMOXHLEQ-GXROMBLQDE" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-L-ribo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C11916 "KEGG COMPOUND" is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:27802 name: 2,3-dihydroxybenzenesulfonic acid alt_id: CHEBI:1666 def: "A dihydroxybenzenesulfonic acid that has formula C6H6O5S." [] synonym: "2,3-dihydroxybenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Sulfocatechol" RELATED [KEGG COMPOUND:] synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZYDKJOUEPFKMW-BGGKNDAXCB" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1O)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3271483 "Beilstein Registry Number" xref: KEGG COMPOUND:C06336 "KEGG COMPOUND" is_a: CHEBI:26826 ! dihydroxybenzenesulfonic acid relationship: is_conjugate_acid_of CHEBI:33565 ! 2,3-dihydroxybenzenesulfonate [Term] id: CHEBI:27803 name: cis-2-enoyl-CoA alt_id: CHEBI:10468 alt_id: CHEBI:23283 is_a: CHEBI:19573 ! 2-enoyl-CoA [Term] id: CHEBI:27804 name: cyclohexanecarboxylate alt_id: CHEBI:23475 alt_id: CHEBI:23476 alt_id: CHEBI:36083 def: "A monocarboxylic acid anion that has formula C7H11O2." [] synonym: "[O-]C(=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "C7H11O2" RELATED FORMULA [ChEBI:] synonym: "cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexanecarboxylic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1/fC7H11O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZNMSOFKMUBTKW-YPUBQRJDCI" RELATED InChIKey [ChEBI:] xref: Beilstein:3904573 "Beilstein Registry Number" xref: ChemIDplus:3198-23-0 "CAS Registry Number" xref: Gmelin:325917 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:36096 ! cyclohexanecarboxylic acid [Term] id: CHEBI:27805 name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22084 alt_id: CHEBI:9791 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36642 ! glycohexaosylceramide [Term] id: CHEBI:27806 name: 2-deoxy-alpha-D-ribopyranose alt_id: CHEBI:1086 alt_id: CHEBI:19563 def: "A 2-deoxy-D-ribose that has formula C5H10O4." [] synonym: "2-deoxy-alpha-D-erythro-pentopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-alpha-D-ribopyranose" EXACT [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2-Deoxyribose" RELATED [ChemIDplus:] synonym: "InChI=1/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVQAVWAHRUNNPG-LMVFSUKVBI" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@H](O)[C@H](O)CO1" RELATED SMILES [ChEBI:] synonym: "Thyminose" RELATED [ChemIDplus:] xref: ChemIDplus:533-67-5 "CAS Registry Number" xref: KEGG COMPOUND:533-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C08347 "KEGG COMPOUND" is_a: CHEBI:28816 ! 2-deoxy-D-ribose [Term] id: CHEBI:27807 name: N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl)-L-asparagine alt_id: CHEBI:21459 alt_id: CHEBI:7079 is_a: CHEBI:21836 ! N(4)-glycosyl-L-asparagine [Term] id: CHEBI:27808 name: heroin alt_id: CHEBI:24528 alt_id: CHEBI:5680 alt_id: CHEBI:572505 synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)" RELATED [NIST Chemistry WebBook:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Diacetylmorphine" RELATED [ChemIDplus:] synonym: "7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate" RELATED [ChemIDplus:] synonym: "[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "C21H23NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diacetylmorphine" RELATED [ChemIDplus:] synonym: "Heroin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGLGOZIDCSQPN-PVHGPHFFBL" RELATED InChIKey [ChEBI:] synonym: "O,O'-Diacetylmorphine" RELATED [ChemIDplus:] xref: ChemIDplus:561-27-3 "CAS Registry Number" xref: KEGG COMPOUND:561-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C06534 "KEGG COMPOUND" xref: NIST Chemistry WebBook:561-27-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17303 ! morphine [Term] id: CHEBI:27809 name: L-4-hydroxyglutamic semialdehyde alt_id: CHEBI:21213 alt_id: CHEBI:6169 def: "A glutamic semialdehyde that has formula C5H9NO4." [] synonym: "(2S,4R)-2-amino-4-hydroxy-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-hydroxy-5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "4-amino-3,4-dideoxy-D-erythro-penturonic acid" RELATED [ChEBI:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XCXUZPXOFFRGGP-GPEDANMJDJ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C[C@@H](O)C=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1706756 "Beilstein Registry Number" xref: KEGG COMPOUND:C05938 "KEGG COMPOUND" is_a: CHEBI:24313 ! glutamic semialdehyde [Term] id: CHEBI:2781 name: apocynin alt_id: CHEBI:364242 def: "An acetophenone that has formula C9H10O3." [] synonym: "1-(4-hydroxy-3-methoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-hydroxy-3'-methoxyacetophenone" RELATED [ChemIDplus:] synonym: "4-Acetyl-2-methoxyphenol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-methoxyphenyl methyl ketone" RELATED [ChemIDplus:] synonym: "Acetoguaiacone" RELATED [ChemIDplus:] synonym: "Acetovanillone" RELATED [KEGG COMPOUND:] synonym: "Apocynin" EXACT [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DFYRUELUNQRZTB-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:637373 "Beilstein Registry Number" xref: ChemIDplus:498-02-2 "CAS Registry Number" xref: KEGG COMPOUND:498-02-2 "CAS Registry Number" xref: KEGG COMPOUND:C11380 "KEGG COMPOUND" xref: NIST Chemistry WebBook:498-02-2 "CAS Registry Number" is_a: CHEBI:22187 ! acetophenones is_a: CHEBI:51867 ! methyl ketone relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:49110 ! peripheral nervous system drug relationship: has_role CHEBI:50423 ! NADPH oxidase inhibitor [Term] id: CHEBI:27810 name: resorcinol alt_id: CHEBI:132978 alt_id: CHEBI:26532 alt_id: CHEBI:45349 alt_id: CHEBI:8812 def: "Benzene dihydroxylated at positions 1 and 2." [] synonym: "1,3-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxybenzol" RELATED [ChEBI:] synonym: "benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHMLBKRAJCXXBS-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "m-Hydroquinone" RELATED [KEGG COMPOUND:] synonym: "m-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "Oc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "Resorcin" RELATED [KEGG COMPOUND:] synonym: "RESORCINOL" EXACT [PDBeChem:] synonym: "Resorcinol" EXACT [KEGG COMPOUND:] synonym: "Resorzin" RELATED [ChEBI:] xref: Beilstein:906905 "Beilstein Registry Number" xref: ChemIDplus:108-46-3 "CAS Registry Number" xref: CiteXplore:3263257 "PubMed citation" xref: Gmelin:26734 "Gmelin Registry Number" xref: KEGG COMPOUND:108-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C01751 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-46-3 "CAS Registry Number" xref: PDBeChem:RCO "PDBeChem" xref: UM-BBD:c0265 "UM-BBD compID" is_a: CHEBI:17701 ! benzenediol is_a: CHEBI:33572 ! resorcinols [Term] id: CHEBI:27811 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27202 alt_id: CHEBI:9872 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:27812 name: Se-methyl-L-selenocysteine alt_id: CHEBI:198058 alt_id: CHEBI:22076 alt_id: CHEBI:9067 def: "An L-alpha-amino acid compound having methylselanylmethyl as the side-chain." [] synonym: "(2R)-2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Se]C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-KIBXGKIZDC" RELATED InChIKey [ChEBI:] synonym: "Methylselenocysteine" RELATED [ChemIDplus:] synonym: "Se-Methyl-L-selenocysteine" EXACT [KEGG COMPOUND:] synonym: "Se-methyl-seleno-L-cysteine" RELATED [ChemIDplus:] synonym: "Se-Methyl-selenocysteine" RELATED [ChemIDplus:] synonym: "Se-methylselenocysteine" RELATED [ChemIDplus:] synonym: "Selenium methyl cysteine" RELATED [ChemIDplus:] synonym: "Selenium-methylselenocystine" RELATED [ChemIDplus:] synonym: "Selenohomocysteine" RELATED [ChemIDplus:] synonym: "Selenomethylselenocysteine" RELATED [ChemIDplus:] xref: Beilstein:2636762 "Beilstein Registry Number" xref: ChemIDplus:2574-71-2 "CAS Registry Number" xref: ChemIDplus:26046-90-2 "CAS Registry Number" xref: KEGG COMPOUND:2574-71-2 "CAS Registry Number" xref: KEGG COMPOUND:C08293 "KEGG COMPOUND" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:9068 ! Se-methylselenocysteine relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: is_conjugate_acid_of CHEBI:53126 ! Se-methyl-L-selenocysteinate relationship: is_conjugate_base_of CHEBI:53130 ! Se-methyl-L-selenocysteinium relationship: is_enantiomer_of CHEBI:53125 ! Se-methyl-D-selenocysteine relationship: is_tautomer_of CHEBI:58531 ! Se-methyl-L-selenocysteine zwitterion [Term] id: CHEBI:27813 name: N-Aminoacyl-L-histidine alt_id: CHEBI:21673 alt_id: CHEBI:7247 is_a: CHEBI:21674 ! N-aminoacyl-amino acid is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:27814 name: 12-dehydro-leukotriene B4 alt_id: CHEBI:19140 alt_id: CHEBI:742 def: "An oxo monocarboxylic acid that has formula C20H30O4." [] synonym: "(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Keto-leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "12-Keto-LTB4" RELATED [KEGG COMPOUND:] synonym: "12-oxo-LTB4" RELATED [LIPID MAPS:] synonym: "12-Oxo-ltb4" RELATED [ChemIDplus:] synonym: "12-Oxoleukotriene B4" RELATED [ChemIDplus:] synonym: "5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid" RELATED [KEGG COMPOUND:] synonym: "5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=SJVWVCVZWMJXOK-AMBUWQSZDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:136696-10-1 "CAS Registry Number" xref: KEGG COMPOUND:C05949 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020024 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_functional_parent CHEBI:15647 ! leukotriene B4 relationship: has_functional_parent CHEBI:36045 ! icosa-6,8,10,14-tetraenoic acid [Term] id: CHEBI:27815 name: pyrethrin I alt_id: CHEBI:26411 alt_id: CHEBI:8659 def: "A pyrethrin that has formula C21H28O3." [] synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "chrysanthemum monocarboxylic acid pyrethrolone ester" RELATED [ChemIDplus:] synonym: "InChI=1/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROVGZAWFACYCSP-VUMXUWRFBV" RELATED InChIKey [ChEBI:] synonym: "Pyrethrin I" EXACT [KEGG COMPOUND:] xref: ChemIDplus:121-21-1 "CAS Registry Number" xref: ChemIDplus:2004306 "Beilstein Registry Number" xref: KEGG COMPOUND:121-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C07594 "KEGG COMPOUND" is_a: CHEBI:39098 ! pyrethrins relationship: has_functional_parent CHEBI:39111 ! (Z,S)-pyrethrolone [Term] id: CHEBI:27816 name: 2-deoxy-L-arabinose alt_id: CHEBI:1084 alt_id: CHEBI:19561 def: "A deoxypentose that has formula C5H10O4." [] synonym: "2-Deoxy-L-arabinose" EXACT [KEGG COMPOUND:] synonym: "2-deoxy-L-erythro-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](O)(CO)[C@]([H])(O)CC=O" RELATED SMILES [ChEBI:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASJSAQIRZKANQN-UHNVWZDZBB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02783 "KEGG COMPOUND" is_a: CHEBI:23635 ! deoxypentose relationship: has_functional_parent CHEBI:30849 ! L-arabinose [Term] id: CHEBI:27817 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21912 alt_id: CHEBI:7530 is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:27818 name: alpha-D-glucose 3-phosphate alt_id: CHEBI:10244 def: "A D-glucopyranose 3-phosphate that has formula C6H13O9P." [] synonym: "3-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZWRCHGIQIXEPB-GENFFKNCDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03811 "KEGG COMPOUND" is_a: CHEBI:22388 ! D-glucopyranose 3-phosphate relationship: has_functional_parent CHEBI:17925 ! alpha-D-glucose [Term] id: CHEBI:27819 name: Clavulanate-9-aldehyde alt_id: CHEBI:23327 alt_id: CHEBI:3735 is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:27820 name: prostaglandin A2 alt_id: CHEBI:26315 alt_id: CHEBI:8505 def: "A prostaglandins A that has formula C20H30O4." [] synonym: "(+)-Prostaglandin A(sup 2)" RELATED [ChemIDplus:] synonym: "(15S)-PGA2" RELATED [ChemIDplus:] synonym: "(15S)-Prostaglandin A2" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-cis-PGA2" RELATED [ChemIDplus:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHXHCUNDDAEOZ-VULITISFDD" RELATED InChIKey [ChEBI:] synonym: "Medullin" RELATED [KEGG COMPOUND:] synonym: "PGA2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin A2" EXACT [KEGG COMPOUND:] xref: ChemIDplus:13345-50-1 "CAS Registry Number" xref: KEGG COMPOUND:C05953 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010035 "LIPID MAPS instance" is_a: CHEBI:26334 ! prostaglandins A [Term] id: CHEBI:27821 name: (S)-methylmalonaldehydic acid alt_id: CHEBI:18789 alt_id: CHEBI:427 def: "A 2-methyl-3-oxopropanoic acid that has formula C4H6O3." [] synonym: "(2S)-2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Methylmalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VOKUMXABRRXHAR-KIBXGKIZDV" RELATED InChIKey [ChEBI:] xref: Beilstein:4364493 "Beilstein Registry Number" xref: KEGG COMPOUND:C06002 "KEGG COMPOUND" is_a: CHEBI:16256 ! 2-methyl-3-oxopropanoic acid is_a: CHEBI:26643 ! semialdehyde relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:27822 name: 2-aminobenzimidazole alt_id: CHEBI:1016 alt_id: CHEBI:19467 alt_id: CHEBI:212256 def: "A benzimidazolamine pesticide that has formula C7H7N3." [] synonym: "1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminobenzimidazole" EXACT [KEGG COMPOUND:] synonym: "2-Iminobenzimidazoline" RELATED [ChemIDplus:] synonym: "Benzimidazol-2-ylamine" RELATED [ChemIDplus:] synonym: "C7H7N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/f/h9H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JWYUFVNJZUSCSM-ZLUQDFOACF" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:116525 "Beilstein Registry Number" xref: ChemIDplus:934-32-7 "CAS Registry Number" xref: KEGG COMPOUND:934-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C10901 "KEGG COMPOUND" xref: NIST Chemistry WebBook:934-32-7 "CAS Registry Number" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:46984 ! benzimidazolamine pesticide [Term] id: CHEBI:27823 name: (5-hydroxyindol-3-yl)acetic acid alt_id: CHEBI:20585 alt_id: CHEBI:2071 alt_id: CHEBI:492159 def: "An indole-3-acetic acid that has formula C10H9NO3." [] synonym: "(5-hydroxy-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-1H-indole-3-acetic acid" RELATED [ChemIDplus:] synonym: "5-Hydroxyindol-3-ylacetic acid" RELATED [ChemIDplus:] synonym: "5-Hydroxyindole-3-acetic acid" RELATED [ChemIDplus:] synonym: "5-Hydroxyindoleacetate" RELATED [KEGG COMPOUND:] synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUUGKQCEGZLZNO-NDKGDYFDCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] xref: Beilstein:168797 "Beilstein Registry Number" xref: ChemIDplus:54-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C05635 "KEGG COMPOUND" is_a: CHEBI:24803 ! indole-3-acetic acids [Term] id: CHEBI:27824 name: thiamine(1+) aldehyde alt_id: CHEBI:26947 alt_id: CHEBI:9535 def: "A heteroarenecarbaldehyde that has formula C12H15N4OS." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-oxoethyl)-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C" RELATED SMILES [ChEBI:] synonym: "C12H15N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YLTKXCQXTWMOIT-DLGLGFIGCV" RELATED InChIKey [ChEBI:] synonym: "Thiamine aldehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05856 "KEGG COMPOUND" is_a: CHEBI:26948 ! thiamine is_a: CHEBI:49104 ! heteroarenecarbaldehyde [Term] id: CHEBI:27825 name: 3',5-dihydroxy-3,4',7-trimethoxyflavone alt_id: CHEBI:11676 alt_id: CHEBI:1332 alt_id: CHEBI:19836 alt_id: CHEBI:222220 def: "A trimethoxyflavone that has formula C18H16O7." [] synonym: "3',5-Dihydroxy-3,4',7-trimethoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3,7,4'-Tri-O-methylquercetin" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPCRYSMUMBNTCK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04444 "KEGG COMPOUND" is_a: CHEBI:27124 ! trimethoxyflavone is_a: CHEBI:38686 ! dihydroxyflavone relationship: has_functional_parent CHEBI:16243 ! quercetin [Term] id: CHEBI:27826 name: (S)-4-hydroxymandelonitrile beta-D-glucoside alt_id: CHEBI:11051 alt_id: CHEBI:18760 alt_id: CHEBI:407 alt_id: CHEBI:4475 def: "A cyanogenic glucoside from the fruit of young Sorghum vulgare." [] synonym: "(2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "(S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" RELATED [ChemIDplus:] synonym: "(S)-4-Hydroxymandelonitrile beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C14H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dhurrin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NVLTYOJHPBMILU-YOVYLDAJBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:92611 "Beilstein Registry Number" xref: ChemIDplus:499-20-7 "CAS Registry Number" xref: KEGG COMPOUND:499-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C05143 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27761 ! (S)-prunasin [Term] id: CHEBI:27827 name: paraoxon alt_id: CHEBI:130435 alt_id: CHEBI:25855 alt_id: CHEBI:7924 def: "An aryl dialkyl phosphate that has formula C10H14NO6P." [] synonym: "C10H14NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=O)(OCC)Oc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "diethyl 4-nitrophenyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "diethyl p-nitrophenyl phosphate" RELATED [ChemIDplus:] synonym: "diethyl paraoxon" RELATED [UM-BBD:] synonym: "ethyl paraoxon" RELATED [ChemIDplus:] synonym: "InChI=1/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WYMSBXTXOHUIGT-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O,O-diethyl O-p-nitrophenyl phosphate" RELATED [ChemIDplus:] synonym: "p-nitrophenyl diethyl phosphate" RELATED [ChemIDplus:] synonym: "Paraoxon" EXACT [KEGG COMPOUND:] synonym: "phosphacol" RELATED [ChemIDplus:] synonym: "phosphoric acid diethyl 4-nitrophenyl ester" RELATED [ChemIDplus:] xref: Beilstein:1915526 "Beilstein Registry Number" xref: ChEBI:c0088 "UM-BBD compID" xref: ChemIDplus:311-45-5 "CAS Registry Number" xref: Gmelin:51821 "Gmelin Registry Number" xref: KEGG COMPOUND:311-45-5 "CAS Registry Number" xref: KEGG COMPOUND:C06606 "KEGG COMPOUND" is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:37558 ! aryl dialkyl phosphate [Term] id: CHEBI:27828 name: N-glycoloyl-D-mannosaminolactone alt_id: CHEBI:21724 alt_id: CHEBI:7290 def: "A N-acyl-D-mannosaminolactone that has formula C8H13NO7." [] synonym: "2-deoxy-2-glycoloylamino-D-mannono-1,5-lactone" RELATED [IUPAC:] synonym: "C8H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycolyl-D-mannosaminolactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGKMWYVYIMDKCV-PXONAHRLDM" RELATED InChIKey [ChEBI:] synonym: "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]-2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glycolyl-D-mannosaminolactone" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03948 "KEGG COMPOUND" is_a: CHEBI:17970 ! N-acyl-D-mannosaminolactone relationship: has_functional_parent CHEBI:21056 ! 2-amino-2-deoxy-D-mannonic acid [Term] id: CHEBI:278289 name: (3R,4r,5S)-piperidine-3,4,5-triol alt_id: CHEBI:46389 is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:27829 name: alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21920 alt_id: CHEBI:7538 is_a: CHEBI:36544 ! sialodiosylceramide [Term] id: CHEBI:27830 name: N(6),N(6),O-tridemethylpuromycin 5'-phosphate alt_id: CHEBI:21854 alt_id: CHEBI:7403 def: "A puromycin 5'-phosphate compound lacking three methyl substituents (two from the exocyclic amino function of the adenine moiety and one from the phenolic function)." [] synonym: "3'-deoxy-3'-(L-tyrosylamino)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N7O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/t11-,12+,13+,15+,19+/m0/s1/f/h25,30-31H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KFKVKJLSMMCPPC-NBLKHASHDF" RELATED InChIKey [ChEBI:] synonym: "N6,N6,O-Tridemethylpuromycin-5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C07027 "KEGG COMPOUND" is_a: CHEBI:26403 ! puromycin 5'-phosphate [Term] id: CHEBI:27831 name: scillaren A alt_id: CHEBI:26608 alt_id: CHEBI:9051 def: "A O-glycosylglycoside that has formula C36H52O13." [] synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-14-hydroxybufa-4,20,22-trienolide" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "C36H52O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glucoproscillaridin A" RELATED [ChEBI:] synonym: "InChI=1/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXJOCELNFPGKIV-ARHXXGKOBG" RELATED InChIKey [ChEBI:] synonym: "Scillaren A" EXACT [KEGG COMPOUND:] synonym: "Scillarenin 3-O-glucosylrhamnoside" RELATED [KEGG COMPOUND:] synonym: "Transvaalin" RELATED [ChemIDplus:] xref: ChemIDplus:124-99-2 "CAS Registry Number" xref: KEGG COMPOUND:C08879 "KEGG COMPOUND" is_a: CHEBI:35319 ! O-glycosylglycoside relationship: has_functional_parent CHEBI:38248 ! scillarenin [Term] id: CHEBI:27832 name: 17alpha,21-dihydroxypregnenolone alt_id: CHEBI:19170 alt_id: CHEBI:786 def: "A 21-hydroxy steroid that has formula C21H32O4." [] synonym: "17alpha,21-Dihydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "3beta,17,21-trihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNHJGXQUDOYJAK-IYRCEVNGBU" RELATED InChIKey [ChEBI:] xref: Beilstein:3218570 "Beilstein Registry Number" xref: ChemIDplus:1167-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C05487 "KEGG COMPOUND" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:27833 name: Methylcorrinoid alt_id: CHEBI:25292 alt_id: CHEBI:6870 is_a: CHEBI:33913 ! corrinoid [Term] id: CHEBI:27834 name: deoxycoformycin alt_id: CHEBI:23617 alt_id: CHEBI:4406 is_a: CHEBI:39304 ! coformycins [Term] id: CHEBI:27835 name: UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2 alt_id: CHEBI:22121 alt_id: CHEBI:9828 is_a: CHEBI:35257 ! UDP-glycopeptide [Term] id: CHEBI:27836 name: Dodecylaldehyde alt_id: CHEBI:23873 alt_id: CHEBI:4679 is_a: CHEBI:35746 ! fatty aldehyde [Term] id: CHEBI:27837 name: 2-cyanopyridine alt_id: CHEBI:1048 alt_id: CHEBI:19518 def: "A cyanopyridine that has formula C6H4N2." [] synonym: "2-Cyanopyridine" EXACT [KEGG COMPOUND:] synonym: "2-Pyridinecarbonitrile" RELATED [ChemIDplus:] synonym: "2-Pyridinecarboxylic acid, nitrile" RELATED [ChemIDplus:] synonym: "2-Pyridyl nitrile" RELATED [ChemIDplus:] synonym: "C6H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFNVQNRYTPFDDP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "N#Cc1ccccn1" RELATED SMILES [ChEBI:] synonym: "Picolinic acid nitrile" RELATED [ChemIDplus:] synonym: "Picolinonitrile" RELATED [ChemIDplus:] synonym: "pyridine-2-carbonitrile" RELATED [ChEBI:] xref: Beilstein:107710 "Beilstein Registry Number" xref: ChemIDplus:100-70-9 "CAS Registry Number" xref: KEGG COMPOUND:100-70-9 "CAS Registry Number" xref: KEGG COMPOUND:C02221 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-70-9 "CAS Registry Number" is_a: CHEBI:23438 ! cyanopyridine [Term] id: CHEBI:27838 name: 1,4-dihydro-1-methyl-4-oxopyridine-3-carboxamide alt_id: CHEBI:21801 alt_id: CHEBI:7359 is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:38183 ! pyridone [Term] id: CHEBI:27839 name: 2-fluorobenzoate alt_id: CHEBI:1096 alt_id: CHEBI:19576 def: "A fluorobenzoate that has formula C7H4FO2." [] synonym: "2-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "[O-]C(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "C7H4FO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSTREUWFTAOOKS-GQPQMSJLCR" RELATED InChIKey [ChEBI:] xref: Beilstein:4132822 "Beilstein Registry Number" xref: KEGG COMPOUND:C02359 "KEGG COMPOUND" is_a: CHEBI:24070 ! fluorobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:19577 ! 2-fluorobenzoic acid [Term] id: CHEBI:2784 name: Apoferritin is_a: CHEBI:13850 ! apoprotein [Term] id: CHEBI:27840 name: 2,4-dimethylaniline alt_id: CHEBI:19359 alt_id: CHEBI:917 def: "Aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals." [] synonym: "1-amino-2,4-dimethylbenzene" RELATED [ChemIDplus:] synonym: "2,4-dimethyl-phenylamine" RELATED [ChEBI:] synonym: "2,4-dimethylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dimethylaniline" EXACT [KEGG COMPOUND:] synonym: "2,4-dimethylbenzenamine" RELATED [ChemIDplus:] synonym: "2,4-dimethylbenzene-1-amine" RELATED [ChEBI:] synonym: "2,4-dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dimethylphenylamine" RELATED [ChemIDplus:] synonym: "2,4-DMA" RELATED [KEGG COMPOUND:] synonym: "2,4-xylidine" RELATED [ChemIDplus:] synonym: "2,4-xylylamine" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-p-toluidine" RELATED [ChemIDplus:] synonym: "4-amino-1,3-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-1,3-xylene" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-3-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "4-methyl-o-toluidine" RELATED [NIST Chemistry WebBook:] synonym: "asym-m-xylidene" RELATED [ChEBI:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(N)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZZZABOKJQXEBO-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "m-4-xylidine" RELATED [ChemIDplus:] synonym: "m-xylidine" RELATED [ChemIDplus:] xref: Beilstein:636243 "Beilstein Registry Number" xref: ChemIDplus:95-68-1 "CAS Registry Number" xref: KEGG COMPOUND:95-68-1 "CAS Registry Number" xref: KEGG COMPOUND:C11003 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-68-1 "CAS Registry Number" is_a: CHEBI:23806 ! dimethylaniline is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:27841 name: DDD alt_id: CHEBI:18850 alt_id: CHEBI:427978 alt_id: CHEBI:473 def: "A chlorophenylethane that has formula C14H10Cl4." [] synonym: "1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD:] synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "1,1-dichloro-2,2-bis(p-chlorophenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "C14H10Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "DDD" EXACT [KEGG COMPOUND:] synonym: "Dichlorodiphenyldichloroethane" RELATED [KEGG COMPOUND:] synonym: "Dilene" RELATED [ChemIDplus:] synonym: "InChI=1/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHJKRLASYNVKDZ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "p,p'-DDD" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-TDE" RELATED [NIST Chemistry WebBook:] synonym: "Rhothane" RELATED [ChemIDplus:] synonym: "TDE" RELATED [ChemIDplus:] synonym: "tetrachlorodiphenylethane" RELATED [NIST Chemistry WebBook:] xref: ChEBI:c0505 "UM-BBD compID" xref: ChemIDplus:1914072 "Beilstein Registry Number" xref: ChemIDplus:72-54-8 "CAS Registry Number" xref: Gmelin:509095 "Gmelin Registry Number" xref: KEGG COMPOUND:72-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C06636 "KEGG COMPOUND" xref: NIST Chemistry WebBook:72-54-8 "CAS Registry Number" is_a: CHEBI:23154 ! chlorophenylethane is_a: CHEBI:25705 ! organochlorine insecticide [Term] id: CHEBI:27842 name: sulfoglucobrassicin alt_id: CHEBI:18639 alt_id: CHEBI:291 synonym: "(N-Sulfoindol-3-yl)methylglucosinolate" RELATED [KEGG COMPOUND:] synonym: "1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O12S3" RELATED FORMULA [ChEBI:] synonym: "glucobrassicin-1-sulfonate" RELATED [ChEBI:] synonym: "InChI=1/C16H20N2O13S3/c19-7-11-13(20)14(21)15(22)16(29-11)32-12(17-30-33(23,24)25)5-8-6-18(31-34(26,27)28)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/t11-,13-,14+,15-,16+/m1/s1/f/h23,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=SENMZATYNLREAD-VDRYBEEODH" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2cn(OS(O)(=O)=O)c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:29702-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C08428 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 ! glucobrassicin [Term] id: CHEBI:27843 name: cyanidin(1+) alt_id: CHEBI:23425 alt_id: CHEBI:3970 alt_id: CHEBI:537497 def: "An anthocyanidin cation that has formula C15H11O6." [] synonym: "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium" RELATED [IUPAC:] synonym: "3,3',4',5,7-pentahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,7,3',4'-Pentahydroxyflavylium" RELATED [ChemIDplus:] synonym: "C15H11O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanidin" RELATED [ChemIDplus:] synonym: "Cyanidin" RELATED [KEGG COMPOUND:] synonym: "Cyanidine" RELATED [KEGG COMPOUND:] synonym: "Cyanidol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1/fC15H11O6/h16-20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVZSMAEJFVWIL-MSBMSSOICP" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1690254 "Beilstein Registry Number" xref: ChemIDplus:13306-05-3 "CAS Registry Number" xref: KEGG COMPOUND:C05905 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12010002 "LIPID MAPS instance" is_a: CHEBI:16366 ! anthocyanidin cation relationship: has_parent_hydride CHEBI:36121 ! flavylium [Term] id: CHEBI:27844 name: 2',3'-cyclic AMP alt_id: CHEBI:19212 alt_id: CHEBI:40469 alt_id: CHEBI:823 def: "A 2',3'-cyclic purine nucleotide that has formula C10H12N5O6P." [] synonym: "(2R,3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide" RELATED [PDBeChem:] synonym: "(3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide" RELATED [PDBeChem:] synonym: "2',3'-Cyclic AMP" EXACT [KEGG COMPOUND:] synonym: "adenosine 2',3'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine cyclic 2',3'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KMYWVDDIPVNLME-BJEHYBLCDA" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12" RELATED SMILES [ChEBI:] xref: Beilstein:55095 "Beilstein Registry Number" xref: ChemIDplus:634-01-5 "CAS Registry Number" xref: KEGG COMPOUND:C02353 "KEGG COMPOUND" xref: PDBeChem:ACK "PDBeChem" is_a: CHEBI:19217 ! 2',3'-cyclic purine nucleotide [Term] id: CHEBI:27845 name: dehydrodolichyl diphosphate alt_id: CHEBI:23593 alt_id: CHEBI:4362 is_a: CHEBI:23875 ! dolichol phosphate [Term] id: CHEBI:27847 name: 3-iodo-L-tyrosine alt_id: CHEBI:1562 alt_id: CHEBI:20089 alt_id: CHEBI:43609 alt_id: CHEBI:567582 def: "A derivative of L-tyrosine carrying an iodo- substituent at position C-3 of the benzyl group." [] synonym: "(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-iodo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Iodo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3-IODO-TYROSINE" RELATED [PDBeChem:] synonym: "C9H10INO3" RELATED FORMULA [ChEBI:] synonym: "C9H10INO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQTZMGFTRHFAAM-ZJHFRXLXDH" RELATED InChIKey [ChEBI:] synonym: "MIT" RELATED [ChemIDplus:] synonym: "N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2941266 "Beilstein Registry Number" xref: ChemIDplus:70-78-0 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: Gmelin:2110934 "Gmelin Registry Number" xref: KEGG COMPOUND:70-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C02515 "KEGG COMPOUND" xref: PDBeChem:IYR "PDBeChem" is_a: CHEBI:25400 ! monoiodotyrosine relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:27848 name: alpha-L-rhamnoside alt_id: CHEBI:10294 alt_id: CHEBI:22426 synonym: "6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rhamnoside" EXACT [KEGG COMPOUND:] synonym: "alpha-L-rhamnosides" RELATED [ChEBI:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02757 "KEGG COMPOUND" is_a: CHEBI:26547 ! rhamnoside [Term] id: CHEBI:27849 name: toluene-4-sulfonic acid alt_id: CHEBI:46028 alt_id: CHEBI:9625 def: "A toluene that has formula C7H8O3S." [] synonym: "4-methylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-toluenesulfonic acid" RELATED [ChemIDplus:] synonym: "C7H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOXIMZWYDAKGHI-FZOZFQFYCL" RELATED InChIKey [ChEBI:] synonym: "p-methylbenzenesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-methylphenylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-toluenesulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-tolylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "PARA-TOLUENE SULFONATE" RELATED [PDBeChem:] synonym: "Toluen-4-sulfonsaeure" RELATED [ChEBI:] synonym: "Toluene-4-sulfonate" RELATED [KEGG COMPOUND:] synonym: "toluene-4-sulfonic acid" EXACT [NIST Chemistry WebBook:] synonym: "tosylic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:472690 "Beilstein Registry Number" xref: ChemIDplus:104-15-4 "CAS Registry Number" xref: Gmelin:3279 "Gmelin Registry Number" xref: KEGG COMPOUND:104-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C06677 "KEGG COMPOUND" xref: NIST Chemistry WebBook:104-15-4 "CAS Registry Number" xref: PDBeChem:TSU "PDBeChem" is_a: CHEBI:27024 ! toluenes is_a: CHEBI:33555 ! arenesulfonic acid relationship: is_conjugate_acid_of CHEBI:27023 ! toluene-4-sulfonate [Term] id: CHEBI:27850 name: 4-oxo-4,5-dihydroimidazole-5-acetic acid alt_id: CHEBI:1885 alt_id: CHEBI:20429 def: "An imidazolone that has formula C5H6N2O3." [] synonym: "(4-oxo-4,5-dihydro-1H-imidazol-5-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-imidazoleacetate" RELATED [ChEBI:] synonym: "4-imidazolone-5-acetate" RELATED [ChEBI:] synonym: "4-Imidazolone-5-acetate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imidazolone acetate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSZJBFGOEAJYFT-HJYFZBQUCK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1NC=NC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05133 "KEGG COMPOUND" is_a: CHEBI:20432 ! imidazolone [Term] id: CHEBI:27851 name: keto-neuraminic acid alt_id: CHEBI:25507 def: "A neuraminic acid that has formula C9H17NO8." [] synonym: "(4S,5R,6R,7S,8R)-5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/t3-,5+,6+,7+,8+/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQINXKOTJQCISL-HEJBAQLADE" RELATED InChIKey [ChEBI:] synonym: "N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1714200 "Beilstein Registry Number" is_a: CHEBI:49018 ! neuraminic acid relationship: is_conjugate_acid_of CHEBI:25505 ! neuraminate [Term] id: CHEBI:27852 name: 3,4-Dihydroxymandelaldehyde alt_id: CHEBI:1382 alt_id: CHEBI:19883 is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:27853 name: diethyl (2S,3R)-2-methyl-3-hydroxysuccinate alt_id: CHEBI:23708 alt_id: CHEBI:4522 is_a: CHEBI:23711 ! diethyl 2-methyl-3-hydroxysuccinate [Term] id: CHEBI:278547 name: sodium azide def: "The sodium salt of hydrogen azide (hydrazoic acid)." [] synonym: "[Na+].[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "Azoture de sodium" RELATED [ChemIDplus:] synonym: "Hydrazoic acid, sodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/N3.Na/c1-3-2;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXIPVTKHYLBLMZ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N3Na" RELATED FORMULA [ChEBI:] synonym: "Natriumazid" RELATED [ChemIDplus:] xref: ChemIDplus:26628-22-8 "CAS Registry Number" is_a: CHEBI:22680 ! azides is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:27855 name: L-erythro-3-methylmalyl-CoA alt_id: CHEBI:21284 alt_id: CHEBI:6330 synonym: "C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13+,16+,17+,18+,19-,23+/m0/s1/f/h28-29,39,42-43,45,47H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTENCPQKSBPYCM-CLMCJBFCDF" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:27856 name: acetamide alt_id: CHEBI:116736 alt_id: CHEBI:22159 alt_id: CHEBI:2385 alt_id: CHEBI:40563 def: "A member of the acetamides that has formula C2H5NO." [] synonym: "Acetamid" RELATED [ChEBI:] synonym: "acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetamide" EXACT [KEGG COMPOUND:] synonym: "ACETAMIDE" EXACT [PDBeChem:] synonym: "acetic acid amide" RELATED [ChemIDplus:] synonym: "Azetamid" RELATED [ChEBI:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)=O" RELATED SMILES [ChEBI:] synonym: "CH3CONH2" RELATED [NIST Chemistry WebBook:] synonym: "Essigsaeureamid" RELATED [ChEBI:] synonym: "Ethanamid" RELATED [ChEBI:] synonym: "ethanamide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLFVBJFMPXGRIB-ZZOWFUDICC" RELATED InChIKey [ChEBI:] synonym: "methanecarboxamide" RELATED [ChemIDplus:] xref: ChemIDplus:1071207 "Beilstein Registry Number" xref: ChemIDplus:60-35-5 "CAS Registry Number" xref: Gmelin:1500 "Gmelin Registry Number" xref: KEGG COMPOUND:60-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C06244 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-35-5 "CAS Registry Number" xref: PDBeChem:ACM "PDBeChem" xref: UM-BBD:c0658 "UM-BBD compID" is_a: CHEBI:22160 ! acetamides relationship: is_tautomer_of CHEBI:49028 ! acetimidic acid [Term] id: CHEBI:27857 name: (1->4)-beta-D-mannan alt_id: CHEBI:18928 alt_id: CHEBI:546 is_a: CHEBI:28808 ! mannan [Term] id: CHEBI:27858 name: precorrin-6Y alt_id: CHEBI:14876 alt_id: CHEBI:26226 alt_id: CHEBI:8376 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12N=C(\\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C44H56N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1/f/h49,51,53,55,57,59,61,63H" RELATED InChI [ChEBI:] synonym: "InChIKey=NWRSYSRVTYBWJV-BEAKAZFBDE" RELATED InChIKey [ChEBI:] synonym: "Precorrin 6B" RELATED [KEGG COMPOUND:] synonym: "Precorrin 6Y" RELATED [KEGG COMPOUND:] xref: Beilstein:4901795 "Beilstein Registry Number" xref: ChemIDplus:139663-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C06319 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin relationship: is_conjugate_acid_of CHEBI:58532 ! precorrin-6Y(6-) [Term] id: CHEBI:27859 name: S-methyl-5-thio-alpha-D-ribose 1-phosphate alt_id: CHEBI:12767 alt_id: CHEBI:12769 alt_id: CHEBI:12770 alt_id: CHEBI:20614 alt_id: CHEBI:20616 alt_id: CHEBI:2102 alt_id: CHEBI:30309 alt_id: CHEBI:30310 def: "A thioribose phosphate that has formula C6H13O7PS." [] synonym: "5-S-methyl-1-O-phosphono-5-thio-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "5-S-methyl-5-thio-alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTFITTQBRJDSTL-HFMPFMTNDH" RELATED InChIKey [ChEBI:] synonym: "S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "S-Methyl-5-thio-alpha-D-ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "S-Methyl-5-thio-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04188 "KEGG COMPOUND" is_a: CHEBI:26975 ! thioribose phosphate is_a: CHEBI:35159 ! ribose monophosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose relationship: is_conjugate_acid_of CHEBI:58533 ! S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-) [Term] id: CHEBI:2786 name: Apotransferrin is_a: CHEBI:13850 ! apoprotein [Term] id: CHEBI:27860 name: castanospermine alt_id: CHEBI:23050 alt_id: CHEBI:3459 is_a: CHEBI:38511 ! indolizidine alkaloid [Term] id: CHEBI:27861 name: 3,6-anhydro-D-galactose alt_id: CHEBI:1413 alt_id: CHEBI:19914 def: "An anhydrohexose that has formula C6H10O5." [] synonym: "3,6-Anhydro-D-galactose" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZYRMLAWNVOIEX-BGPJRJDNBB" RELATED InChIKey [ChEBI:] xref: Beilstein:82267 "Beilstein Registry Number" xref: KEGG COMPOUND:14122-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C06474 "KEGG COMPOUND" is_a: CHEBI:22557 ! anhydrohexose relationship: has_functional_parent CHEBI:12936 ! D-galactose [Term] id: CHEBI:27862 name: 10-formyltetrahydrofolyl-L-glutamate alt_id: CHEBI:19110 alt_id: CHEBI:699 is_a: CHEBI:19111 ! 10-formyltetrahydrofolyl glutamate [Term] id: CHEBI:27863 name: poly(2-beta-D-glucosylribitol phosphate) alt_id: CHEBI:10403 alt_id: CHEBI:12377 alt_id: CHEBI:22802 def: "A polymer composed of repeating 2-beta-D-glucosylribitol-1-phosphate units." [] synonym: "(C11H21O12P)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "beta-D-Glucosylpoly(ribitol phosphate)" RELATED [KEGG COMPOUND:] synonym: "poly{[(2R,3S,4S)-2-(beta-D-glucopyranosyloxy)-3,4-dihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04429 "KEGG COMPOUND" is_a: CHEBI:26172 ! poly(ribitol phosphate)s [Term] id: CHEBI:27864 name: 2,6-dichloro-4-nitroaniline alt_id: CHEBI:19392 alt_id: CHEBI:941 is_a: CHEBI:25550 ! nitroaniline is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:27865 name: fucosterol alt_id: CHEBI:24120 alt_id: CHEBI:5184 alt_id: CHEBI:585234 def: "A phytosterol that has formula C29H48O." [] synonym: "(24E)-24-n-Propylidenecholesterol" RELATED [ChemIDplus:] synonym: "(24E)-stigmasta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(3beta,24E)-stigmasta-5,24(28)-dien-ol" RELATED [ChEBI:] synonym: "(E)-Stigmasta-5,24(28)-dien-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "24E-ethylidene-cholest-5-en-3beta-ol" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(C(C)C)=C/C" RELATED SMILES [ChEBI:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fucosterin" RELATED [NIST Chemistry WebBook:] synonym: "Fucosterol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSELKOCHBMDKEJ-JUGJNGJRBM" RELATED InChIKey [ChEBI:] synonym: "trans-24-Ethylidenecholesterol" RELATED [NIST Chemistry WebBook:] xref: KEGG COMPOUND:17605-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C08817 "KEGG COMPOUND" xref: LIPID MAPS:LMST01040146 "LIPID MAPS instance" xref: NIST Chemistry WebBook:17605-67-3 "CAS Registry Number" is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:26773 ! stigmastane [Term] id: CHEBI:27866 name: (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA alt_id: CHEBI:1245 alt_id: CHEBI:19734 synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QRPFCCJPSQOMPY-FPPZTLDDDK" RELATED InChIKey [ChEBI:] xref: ChEBI:c0411 "UM-BBD compID" xref: KEGG COMPOUND:C07160 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:28045 ! (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid [Term] id: CHEBI:27867 name: antheraxanthin alt_id: CHEBI:22566 alt_id: CHEBI:2749 synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFNSUWBAQRCHAV-OYQUVCAXBE" RELATED InChIKey [ChEBI:] is_a: CHEBI:35307 ! epoxycarotenol [Term] id: CHEBI:27868 name: 3-oxolauroyl-CoA alt_id: CHEBI:1636 alt_id: CHEBI:20169 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxododecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-oxododecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C33H56N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,47-48,50,52H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HQANBZHVWIDNQZ-QKKNSZDXDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05263 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15521 ! lauroyl-CoA relationship: has_functional_parent CHEBI:18037 ! 3-oxolauric acid [Term] id: CHEBI:27869 name: chloroacetic acid alt_id: CHEBI:113353 alt_id: CHEBI:23125 alt_id: CHEBI:3622 synonym: "C2H3ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "chloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "chloroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroacetic acid" EXACT [KEGG COMPOUND:] synonym: "Chloroethanoic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FOCAUTSVDIKZOP-JLSKMEETCI" RELATED InChIKey [ChEBI:] synonym: "monochloroacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "monochloroethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)CCl" RELATED SMILES [ChEBI:] xref: ChemIDplus:79-11-8 "CAS Registry Number" xref: KEGG COMPOUND:79-11-8 "CAS Registry Number" xref: KEGG COMPOUND:C06755 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-11-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:23123 ! chloroacetate [Term] id: CHEBI:27870 name: N6-D-Biotinyl-L-lysine alt_id: CHEBI:21872 alt_id: CHEBI:7415 is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:27871 name: chloroacetaldehyde alt_id: CHEBI:23122 alt_id: CHEBI:3621 def: "Acetaldehyde substituted at C-2 by chlorine." [] synonym: "2-Chloro-1-ethanal" RELATED [ChemIDplus:] synonym: "2-Chloroethanal" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "C2H3ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "chloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "Chloroaldehyde" RELATED [ChEBI:] synonym: "InChI=1/C2H3ClO/c3-1-2-4/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QSKPIOLLBIHNAC-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Monochloroacetaldehyde" RELATED [ChemIDplus:] xref: Beilstein:1071226 "Beilstein Registry Number" xref: ChEBI:c0003 "UM-BBD compID" xref: ChemIDplus:107-20-0 "CAS Registry Number" xref: KEGG COMPOUND:107-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C06754 "KEGG COMPOUND" xref: NIST Chemistry WebBook:107-20-0 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:15343 ! acetaldehyde [Term] id: CHEBI:27872 name: D-Glucose oxime alt_id: CHEBI:21007 alt_id: CHEBI:4172 is_a: CHEBI:25750 ! oxime [Term] id: CHEBI:27873 name: 3-fluoroaniline alt_id: CHEBI:1503 alt_id: CHEBI:190253 alt_id: CHEBI:20019 def: "A derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate." [] synonym: "1-amino-3-fluorobenzene" RELATED [ChEBI:] synonym: "3-fluoranilin" RELATED [ChemIDplus:] synonym: "3-Fluoro-phenylamine" RELATED [ChEMBL:] synonym: "3-fluoroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluoroaniline" EXACT [KEGG COMPOUND:] synonym: "3-fluorobenzenamine" RELATED [ChEBI:] synonym: "C6H6FN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZVQQUVWFIZUBQ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "m-aminofluorobenzene" RELATED [ChEBI:] synonym: "m-fluoroaniline" RELATED [ChEBI:] synonym: "m-fluorophenylamine" RELATED [ChEBI:] synonym: "Nc1cccc(F)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1305471 "Beilstein Registry Number" xref: KEGG COMPOUND:372-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C11013 "KEGG COMPOUND" xref: NIST Chemistry WebBook:372-19-0 "CAS Registry Number" is_a: CHEBI:24069 ! fluoroaniline is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:27874 name: 3-hydroxy-3-methylbutyl-CoA alt_id: CHEBI:1544 alt_id: CHEBI:20072 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methylbutyl coenzyme A" RELATED [ChEBI:] synonym: "3-Hydroxyisopentyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyisopentyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WARAAVQLBVQAKL-ZPUOUCSUDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05997 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:27876 name: O-Oxalylhomoserine alt_id: CHEBI:21961 alt_id: CHEBI:7688 is_a: CHEBI:24619 ! homoserine derivative [Term] id: CHEBI:27877 name: N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine alt_id: CHEBI:21531 alt_id: CHEBI:7134 is_a: CHEBI:21595 ! N-acetyl-beta-D-glycosaminyl glycopeptide [Term] id: CHEBI:27878 name: 2-naphthylamine alt_id: CHEBI:1223 alt_id: CHEBI:128609 alt_id: CHEBI:19723 def: "A naphthylamine that has formula C10H9N." [] synonym: "2-Aminonaphthalene" RELATED [KEGG COMPOUND:] synonym: "2-naftilamina" RELATED [ChEBI:] synonym: "2-Naphthalenamine" RELATED [KEGG COMPOUND:] synonym: "2-Naphthylamin" RELATED [ChemIDplus:] synonym: "2-Naphthylamine" EXACT [KEGG COMPOUND:] synonym: "6-naphthylamine" RELATED [ChemIDplus:] synonym: "beta-naftilamina" RELATED [NIST Chemistry WebBook:] synonym: "beta-Naphthylamin" RELATED [NIST Chemistry WebBook:] synonym: "beta-naphthylamine" RELATED [NIST Chemistry WebBook:] synonym: "BNA" RELATED [ChemIDplus:] synonym: "C10H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBIJLHTVPXGSAM-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "naphthalen-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:606264 "Beilstein Registry Number" xref: ChemIDplus:91-59-8 "CAS Registry Number" xref: Gmelin:165176 "Gmelin Registry Number" xref: KEGG COMPOUND:91-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C02227 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-59-8 "CAS Registry Number" is_a: CHEBI:50448 ! naphthylamine [Term] id: CHEBI:27879 name: 6-methylpretetramide alt_id: CHEBI:20742 alt_id: CHEBI:2217 is_a: CHEBI:25333 ! pretetramide [Term] id: CHEBI:2788 name: apraclonidine def: "An imidazoline compound having a 4-amino-2,6-dichloroanilino group at the 2-position." [] synonym: "2,6-dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminoclonidine" RELATED [ChemIDplus:] synonym: "apraclonidina" RELATED INN [DrugBank:] synonym: "apraclonidine" RELATED INN [KEGG DRUG:] synonym: "apraclonidinum" RELATED INN [DrugBank:] synonym: "C9H10Cl2N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=IEJXVRYNEISIKR-YENFCIRVCF" RELATED InChIKey [ChEBI:] synonym: "Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1" RELATED SMILES [ChEBI:] xref: Beilstein:5436106 "Beilstein Registry Number" xref: ChemIDplus:66711-21-5 "CAS Registry Number" xref: DrugBank:66711-21-5 "CAS Registry Number" xref: DrugBank:DB00964 "DrugBank" xref: KEGG COMPOUND:66711-21-5 "CAS Registry Number" xref: KEGG COMPOUND:C07668 "KEGG COMPOUND" xref: KEGG DRUG:66711-21-5 "CAS Registry Number" xref: KEGG DRUG:D07461 "KEGG DRUG" xref: Patent:US4517199 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:53095 ! imidazolines relationship: has_role CHEBI:35569 ! alpha-adrenergic agonist relationship: has_role CHEBI:39456 ! antiglaucoma drug [Term] id: CHEBI:27880 name: 2,6-Diethylaniline alt_id: CHEBI:19397 alt_id: CHEBI:950 is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:27881 name: resveratrol alt_id: CHEBI:11685 alt_id: CHEBI:1366 alt_id: CHEBI:19867 def: "A stilbenol that has formula C14H12O3." [] synonym: "3,4',5-Trihydroxystilbene" RELATED [KEGG COMPOUND:] synonym: "5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=LUKBXSAWLPMMSZ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Resveratrol" EXACT [KEGG COMPOUND:] xref: Beilstein:1912433 "Beilstein Registry Number" xref: KEGG COMPOUND:501-36-0 "CAS Registry Number" xref: KEGG COMPOUND:C03582 "KEGG COMPOUND" is_a: CHEBI:36027 ! stilbenol [Term] id: CHEBI:27882 name: (S)-colchicine alt_id: CHEBI:114440 alt_id: CHEBI:3811 def: "A colchicine that has formula C22H25NO6." [] synonym: "(S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide" RELATED [NIST Chemistry WebBook:] synonym: "7alphaH-colchicine" RELATED [NIST Chemistry WebBook:] synonym: "C22H25NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "Colchicin" RELATED [ChemIDplus:] synonym: "colchicina" RELATED [DrugBank:] synonym: "Colchicine" RELATED [KEGG COMPOUND:] synonym: "colchicinum" RELATED [DrugBank:] synonym: "InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKHMKGGTNLKSZ-IKNPWOKSDD" RELATED InChIKey [ChEBI:] synonym: "N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2228813 "Beilstein Registry Number" xref: ChemIDplus:64-86-8 "CAS Registry Number" xref: DrugBank:DB01394 "DrugBank" xref: KEGG COMPOUND:64-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C07592 "KEGG COMPOUND" xref: KEGG DRUG:D00570 "KEGG DRUG" xref: NIST Chemistry WebBook:64-86-8 "CAS Registry Number" is_a: CHEBI:23359 ! colchicine relationship: has_role CHEBI:25435 ! mutagen relationship: is_enantiomer_of CHEBI:51074 ! (R)-colchicine [Term] id: CHEBI:27883 name: N-acetyl-O-demethylpuromycin 5'-phosphate alt_id: CHEBI:21571 alt_id: CHEBI:7160 is_a: CHEBI:26403 ! puromycin 5'-phosphate [Term] id: CHEBI:27884 name: D-fructofuranose 2-phosphate alt_id: CHEBI:20934 alt_id: CHEBI:4123 def: "A ketohexose monophosphate that has formula C6H13O9P." [] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-Fructose 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTUDJVZIGZBIX-OKPKYMIODW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1650826 "Beilstein Registry Number" is_a: CHEBI:24971 ! ketohexose monophosphate relationship: has_functional_parent CHEBI:37721 ! D-fructofuranose [Term] id: CHEBI:27885 name: paragloboside (beta1->4) alt_id: CHEBI:21176 alt_id: CHEBI:22789 alt_id: CHEBI:5245 def: "A lacto-N-neotetraosyl ceramide, being a biosynthetic precursor of the ABH and P1 blood group glycosphingolipids and of one class of gangliosides." [] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1<->1')-ceramide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" RELATED [ChEBI:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "C45H79N2O23R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Galbeta1-4GalNAcbeta1-3Galbeta1-4Glcbeta-Cer" RELATED [LIPID MAPS:] synonym: "paragloboside" RELATED [LIPID MAPS:] xref: ChEBI:C04922 "KEGG COMPOUND" xref: CiteXplore:2432147 "PubMed citation" xref: CiteXplore:850070 "PubMed citation" xref: KEGG COMPOUND:C06273 "KEGG COMPOUND" is_a: CHEBI:20964 ! D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide [Term] id: CHEBI:27886 name: GDP-6-deoxy-L-mannose alt_id: CHEBI:21158 alt_id: CHEBI:5219 synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "GDP-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "GDP-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-PNIARAKXDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05386 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21164 ! GDP-L-mannose [Term] id: CHEBI:27887 name: 6-phospho-beta-D-galactoside alt_id: CHEBI:13617 alt_id: CHEBI:20754 alt_id: CHEBI:2232 synonym: "6-Phospho-beta-D-galactoside" EXACT [KEGG COMPOUND:] synonym: "6-phospho-beta-D-galactosides" RELATED [ChEBI:] synonym: "C6H12O9PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[*])[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03847 "KEGG COMPOUND" is_a: CHEBI:28034 ! beta-D-galactoside is_a: CHEBI:37549 ! glycoside phosphate relationship: is_conjugate_acid_of CHEBI:58534 ! 6-phospho-beta-D-galactoside(2-) [Term] id: CHEBI:27888 name: chlorophyll b alt_id: CHEBI:23158 alt_id: CHEBI:3632 alt_id: CHEBI:48802 def: "A chlorophyll that has formula C55H70MgN4O6." [] synonym: "(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium" RELATED [ChemIDplus:] synonym: "[H]C(=O)C1=C(CC)C2=N\\C\\1=C/c1c(C=C)c(C)c3\\C=C4/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C4=c5c(C(=O)[C@@H]4C(=O)OC)c(C)c(=C2)n5[Mg]n13" RELATED SMILES [ChEBI:] synonym: "C55H70MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorophyll b" EXACT [JCBN:] synonym: "Chlorophyll b" EXACT [KEGG COMPOUND:] synonym: "CHLOROPHYLL B" EXACT [PDBeChem:] synonym: "InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1/fC55H70N4O6.Mg/q-2;m/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;" RELATED InChI [ChEBI:] synonym: "InChIKey=NSMUHPMZFPKNMZ-FKPREFLXDE" RELATED InChIKey [ChEBI:] xref: Beilstein:1208909 "Beilstein Registry Number" xref: Beilstein:4651995 "Beilstein Registry Number" xref: ChemIDplus:519-62-0 "CAS Registry Number" xref: COMe:MOL000004 "COMe" xref: Gmelin:632951 "Gmelin Registry Number" xref: KEGG COMPOUND:519-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C05307 "KEGG COMPOUND" xref: PDBeChem:CHL "PDBeChem" is_a: CHEBI:28966 ! chlorophyll relationship: has_functional_parent CHEBI:38209 ! chlorophyllide b [Term] id: CHEBI:27889 name: lead(0) alt_id: CHEBI:6397 def: "An elemental lead that has formula Pb." [] synonym: "[Pb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb" RELATED InChI [ChEBI:] synonym: "InChIKey=WABPQHHGFIMREM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "lead" EXACT IUPAC_NAME [IUPAC:] synonym: "Lead" RELATED [KEGG COMPOUND:] synonym: "lead metal" RELATED [ChemIDplus:] synonym: "lead(0)" EXACT [IUPAC:] synonym: "Pb" RELATED [KEGG COMPOUND:] synonym: "Pb" RELATED FORMULA [KEGG COMPOUND:] synonym: "Pb(0)" RELATED [ChEBI:] synonym: "Pbn" RELATED [IUPAC:] xref: ChemIDplus:7439-92-1 "CAS Registry Number" xref: KEGG COMPOUND:7439-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C06696 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7439-92-1 "CAS Registry Number" is_a: CHEBI:37193 ! elemental lead [Term] id: CHEBI:2789 name: apraclonidine hydrochloride def: "The hydrochloride salt of apraclonidine." [] synonym: "2,6-Dichloro-N(1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride" RELATED [ChemIDplus:] synonym: "2,6-Dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride" RELATED [ChemIDplus:] synonym: "2-((4-Amino-2,6-dichlorophenyl)imino)imidazolidine monohydrochloride" RELATED [ChemIDplus:] synonym: "2-(4-Amino-2,6-dichlorophenylimino)imidazolidine hydrochloride" RELATED [ChemIDplus:] synonym: "3,5-Dichloro-4-(2-imidazolidinylidenimino)aniline hydrochloride" RELATED [ChemIDplus:] synonym: "apraclonidina" RELATED INN [DrugBank:] synonym: "apraclonidine" RELATED INN [ChEBI:] synonym: "Apraclonidine HCl" RELATED [ChemIDplus:] synonym: "apraclonidinum" RELATED INN [DrugBank:] synonym: "C9H10Cl2N4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C9H11Cl3N4" RELATED FORMULA [ChEBI:] synonym: "Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H/f/h13,15H;" RELATED InChI [ChEBI:] synonym: "InChIKey=OTQYGBJVDRBCHC-FCPVJJALCT" RELATED InChIKey [ChEBI:] synonym: "p-Aminoclonidine Hydrochloride" RELATED [DrugBank:] xref: Beilstein:8802997 "Beilstein Registry Number" xref: ChemIDplus:73218-79-8 "CAS Registry Number" xref: DrugBank:DB00964 "DrugBank" xref: KEGG DRUG:73218-79-8 "CAS Registry Number" xref: KEGG DRUG:D01008 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:2788 ! apraclonidine relationship: has_role CHEBI:35569 ! alpha-adrenergic agonist relationship: has_role CHEBI:39456 ! antiglaucoma drug [Term] id: CHEBI:27890 name: L-iduronic acid 2-sulfate alt_id: CHEBI:21339 alt_id: CHEBI:6251 def: "A monosaccharide sulfate that has formula C6H10O10S." [] synonym: "2-O-sulfo-L-iduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@]([H])(OS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Iduronate 2-sulfate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=PURMPUDWXOWORS-BMEMDDIDDY" RELATED InChIKey [ChEBI:] synonym: "L-Iduronate 2-sulfate" RELATED [KEGG COMPOUND:] synonym: "L-Iduronic acid, 2-(hydrogen sulfate)" RELATED [ChemIDplus:] xref: KEGG COMPOUND:C03126 "KEGG COMPOUND" is_a: CHEBI:24589 ! monosaccharide sulfate relationship: has_functional_parent CHEBI:28481 ! L-iduronic acid [Term] id: CHEBI:27891 name: S-sulfo-L-cysteine alt_id: CHEBI:22075 alt_id: CHEBI:8974 is_a: CHEBI:37996 ! organic thiosulfate is_a: CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:27893 name: 4-fluorobenzoate alt_id: CHEBI:1828 alt_id: CHEBI:20363 def: "A fluorobenzoate that has formula C7H4FO2." [] synonym: "4-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "[O-]C(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBYDXOIZLAWGSL-GQPQMSJLCN" RELATED InChIKey [ChEBI:] synonym: "p-fluorobenzoate" RELATED [UM-BBD:] xref: Beilstein:3904779 "Beilstein Registry Number" xref: KEGG COMPOUND:C02371 "KEGG COMPOUND" xref: UM-BBD:c1039 "UM-BBD compID" is_a: CHEBI:24070 ! fluorobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:20364 ! 4-fluorobenzoic acid [Term] id: CHEBI:27894 name: glycerone sulfate alt_id: CHEBI:24357 alt_id: CHEBI:5455 def: "A carbohydrate sulfate that has formula C3H6O6S." [] synonym: "3-hydroxy-2-oxopropyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydroxyacetone monosulfate" RELATED [ChEBI:] synonym: "Dihydroxyacetone sulfate" RELATED [KEGG COMPOUND:] synonym: "Glycerone sulfate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHFQGMZFDJMJMH-BRMMOCHJCY" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)COS(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4390269 "Beilstein Registry Number" xref: KEGG COMPOUND:C02543 "KEGG COMPOUND" is_a: CHEBI:35724 ! carbohydrate sulfate relationship: has_functional_parent CHEBI:16016 ! glycerone [Term] id: CHEBI:27895 name: 2-chloro-cis,cis-muconic acid alt_id: CHEBI:1042 def: "A 2-chloromuconic acid that has formula C6H5ClO4." [] synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZNNVVBQWHRHHH-LMSBKQNADC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724076 "Beilstein Registry Number" xref: KEGG COMPOUND:C03572 "KEGG COMPOUND" is_a: CHEBI:38434 ! 2-chloromuconic acid relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid relationship: is_conjugate_acid_of CHEBI:19504 ! 2-chloro-cis,cis-muconate(2-) [Term] id: CHEBI:27896 name: alpha-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:10266 alt_id: CHEBI:22409 is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:27897 name: tryptophan alt_id: CHEBI:27163 alt_id: CHEBI:9769 def: "An aminoalkylindole that has formula C11H12N2O2." [] synonym: "2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-amino-beta-3-indolepropionic acid" RELATED [ChEBI:] synonym: "beta-3-indolylalanine" RELATED [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Htrp" RELATED [IUPAC:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-YHMJCDSICS" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "triptofano" RELATED [ChEBI:] synonym: "tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "Tryptophan" EXACT [KEGG COMPOUND:] synonym: "tryptophane" RELATED [ChEBI:] xref: Beilstein:86196 "Beilstein Registry Number" xref: ChemIDplus:54-12-6 "CAS Registry Number" xref: Gmelin:4532 "Gmelin Registry Number" xref: KEGG COMPOUND:C00806 "KEGG COMPOUND" xref: NIST Chemistry WebBook:54-12-6 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid is_a: CHEBI:38631 ! aminoalkylindole relationship: has_part CHEBI:50337 ! 1H-indol-3-ylmethyl group relationship: is_conjugate_acid_of CHEBI:32727 ! tryptophanate relationship: is_conjugate_base_of CHEBI:32728 ! tryptophanium [Term] id: CHEBI:27898 name: cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) alt_id: CHEBI:23427 alt_id: CHEBI:3972 def: "A xylosylgalactoside that has formula C32H39O20." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H39O20" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1/fC32H39O20/h34-37H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAHCBDLMLRVOBZ-GYBRUNLEDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:60029-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C08612 "KEGG COMPOUND" is_a: CHEBI:27351 ! xylosylgalactoside relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) [Term] id: CHEBI:27899 name: cisplatin alt_id: CHEBI:23314 alt_id: CHEBI:3722 alt_id: CHEBI:428069 def: "A platinum-containing anticancer drug that interacts with, and forms cross-links between, DNA and proteins. It is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary." [] synonym: "(SP-4-2)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "(SP-4-2)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "Briplatin" RELATED BRAND_NAME [ChemIDplus:] synonym: "cis-[PtCl2(NH3)2]" RELATED [MolBase:] synonym: "cis-DDP" RELATED [ChemIDplus:] synonym: "cis-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-diamminedichloroplatinum" RELATED [ChemIDplus:] synonym: "cis-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-diammineplatinum(II) dichloride" RELATED [ChemIDplus:] synonym: "cis-dichlorodiammineplatinum(II)" RELATED [ChemIDplus:] synonym: "Cismaplat" RELATED BRAND_NAME [DrugBank:] synonym: "cisplatin" RELATED INN [ChemIDplus:] synonym: "Cisplatin" EXACT [KEGG COMPOUND:] synonym: "cisplatine" RELATED INN [ChemIDplus:] synonym: "cisplatino" RELATED INN [ChemIDplus:] synonym: "cisplatinum" RELATED INN [ChemIDplus:] synonym: "Cl2H6N2Pt" RELATED FORMULA [ChEBI:] synonym: "H6Cl2N2Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2/f2Cl.2H3N.Pt/h2*1h;;;/q2*-1;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=LXZZYRPGZAFOLE-WMUYXLCICY" RELATED InChIKey [ChEBI:] synonym: "Lederplatin" RELATED BRAND_NAME [DrugBank:] synonym: "Neoplatin" RELATED BRAND_NAME [DrugBank:] synonym: "Peyrone's chloride" RELATED [ChemIDplus:] synonym: "Peyrone's salt" RELATED [ChEBI:] synonym: "Platamine" RELATED [DrugBank:] synonym: "Platinex" RELATED BRAND_NAME [DrugBank:] synonym: "Platinol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Randa" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:15663-27-1 "CAS Registry Number" xref: DrugBank:DB00515 "DrugBank" xref: Gmelin:2519 "Gmelin Registry Number" xref: KEGG COMPOUND:15663-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C06911 "KEGG COMPOUND" xref: KEGG DRUG:D00275 "KEGG DRUG" xref: MolBase:25 "MolBase" xref: Patent:DE2318020 "Patent" xref: Patent:DE2329485 "Patent" is_a: CHEBI:51214 ! diamminedichloroplatinum relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:27900 name: N-ethylammelide alt_id: CHEBI:19352 alt_id: CHEBI:911 def: "A dihydroxy-1,3,5-triazine that has formula C5H8N4O2." [] synonym: "2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "6-(ethylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)/f/h6,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILHRXTGGTUPFJR-QMXMOWLQCJ" RELATED InChIKey [ChEBI:] synonym: "N-ethylammelide" EXACT [ChemIDplus:] xref: Beilstein:514972 "Beilstein Registry Number" xref: ChemIDplus:2630-10-6 "CAS Registry Number" xref: KEGG COMPOUND:2630-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C06558 "KEGG COMPOUND" xref: UM-BBD:c0168 "UM-BBD compID" is_a: CHEBI:38169 ! monoamino-1,3,5-triazine is_a: CHEBI:38173 ! dihydroxy-1,3,5-triazine relationship: has_functional_parent CHEBI:28134 ! ammelide [Term] id: CHEBI:27901 name: podorhizol beta-D-glucoside alt_id: CHEBI:26166 alt_id: CHEBI:8282 def: "A beta-D-glucoside that has formula C28H34O13." [] synonym: "(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxotetrahydrofuran-3-yl](3,4,5-trimethoxyphenyl)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(OC)c(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C28H34O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IETDTZKBVWFSKR-XYEVPOBGBY" RELATED InChIKey [ChEBI:] synonym: "Podorhizol beta-D-glucoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:17187-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C10876 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:37394 ! podorhizol [Term] id: CHEBI:27902 name: tetracycline alt_id: CHEBI:139334 alt_id: CHEBI:149299 alt_id: CHEBI:26894 alt_id: CHEBI:412039 alt_id: CHEBI:439540 alt_id: CHEBI:45729 alt_id: CHEBI:466248 alt_id: CHEBI:467034 alt_id: CHEBI:472779 alt_id: CHEBI:473985 alt_id: CHEBI:491456 alt_id: CHEBI:574600 alt_id: CHEBI:608850 alt_id: CHEBI:9474 def: "A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria." [] synonym: "(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus:] synonym: "(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "Abramycin" RELATED [ChemIDplus:] synonym: "Anhydrotetracycline" RELATED [DrugBank:] synonym: "C22H24N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deschlorobiomycin" RELATED [ChemIDplus:] synonym: "InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1/f/h23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OFVLGDICTFRJMM-PZOPXDMEDB" RELATED InChIKey [ChEBI:] synonym: "Liquamycin" RELATED [ChemIDplus:] synonym: "Tetracyclin" RELATED [ChEBI:] synonym: "tetracycline" EXACT [ChEBI:] synonym: "tetracycline" RELATED INN [ChemIDplus:] synonym: "TETRACYCLINE" EXACT [PDBeChem:] synonym: "Tetracycline" EXACT [KEGG COMPOUND:] synonym: "tetracyclinum" RELATED INN [ChemIDplus:] synonym: "Tetrazyklin" RELATED [ChEBI:] synonym: "Tsiklomitsin" RELATED [ChemIDplus:] xref: Beilstein:2230417 "Beilstein Registry Number" xref: ChemIDplus:60-54-8 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00759 "DrugBank" xref: Gmelin:1103368 "Gmelin Registry Number" xref: KEGG COMPOUND:60-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C06570 "KEGG COMPOUND" xref: KEGG DRUG:D00201 "KEGG DRUG" xref: Patent:US2699054 "Patent" xref: Patent:US2712517 "Patent" xref: Patent:US2886595 "Patent" xref: Patent:US3005023 "Patent" xref: Patent:US3019173 "Patent" xref: Patent:US3301899 "Patent" xref: PDBeChem:TAC "PDBeChem" is_a: CHEBI:26895 ! tetracyclines relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor [Term] id: CHEBI:27903 name: (2,4,5-trichlorophenoxy)acetic acid alt_id: CHEBI:428210 alt_id: CHEBI:897 def: "A chlorophenoxyacetic acid that has formula C8H5Cl3O3." [] synonym: "(2,4,5-trichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2,4,5-Trichlorphenoxy)essigsaeure" RELATED [ChEBI:] synonym: "2,4,5-T" RELATED [ChemIDplus:] synonym: "2,4,5-Trichlorophenoxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "2,4,5-Trichlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "C8H5Cl3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Esteron 245" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMYMJHWAQXWPDB-XWKXFZRBCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "Trioxone" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:2055620 "Beilstein Registry Number" xref: ChemIDplus:93-76-5 "CAS Registry Number" xref: Gmelin:434052 "Gmelin Registry Number" xref: KEGG COMPOUND:93-76-5 "CAS Registry Number" xref: KEGG COMPOUND:C07100 "KEGG COMPOUND" xref: NIST Chemistry WebBook:93-76-5 "CAS Registry Number" is_a: CHEBI:23152 ! chlorophenoxyacetic acid relationship: has_role CHEBI:23582 ! defoliant relationship: has_role CHEBI:26841 ! synthetic auxin relationship: is_conjugate_acid_of CHEBI:19331 ! (2,4,5-trichlorophenoxy)acetate [Term] id: CHEBI:27904 name: D-erythrose alt_id: CHEBI:20926 alt_id: CHEBI:4113 def: "The D-enantiomer of erythrose." [] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-erythro-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythrose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBSYETUWUMLBZ-IUYQGCFVBI" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] xref: Beilstein:5805561 "Beilstein Registry Number" xref: ChemIDplus:583-50-6 "CAS Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: KEGG COMPOUND:583-50-6 "CAS Registry Number" xref: KEGG COMPOUND:C01796 "KEGG COMPOUND" is_a: CHEBI:33946 ! erythrose [Term] id: CHEBI:27905 name: phenyl hydrogen sulfate alt_id: CHEBI:25967 alt_id: CHEBI:8072 def: "An aryl sulfate that has formula C6H6O4S." [] synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYRPMDGLDAWRQ-QDQILVOLCU" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenol sulfate" RELATED [KEGG COMPOUND:] synonym: "phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylsulfate" RELATED [ChemIDplus:] xref: Beilstein:2047161 "Beilstein Registry Number" xref: ChemIDplus:937-34-8 "CAS Registry Number" xref: KEGG COMPOUND:937-34-8 "CAS Registry Number" xref: KEGG COMPOUND:C02180 "KEGG COMPOUND" is_a: CHEBI:37919 ! aryl sulfate relationship: has_functional_parent CHEBI:15882 ! phenol [Term] id: CHEBI:27906 name: ubiquinone-0 alt_id: CHEBI:27184 alt_id: CHEBI:9853 def: "A derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds." [] synonym: "2,3-dimethoxy-5-methyl-1,4-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dimethoxy-5-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methylbenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dimethoxy-5-methylbenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-4,5-dimethoxy-p-quinone" RELATED [ChemIDplus:] synonym: "2-methyl-5,6-dimethoxybenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "coenzyme Q0" RELATED [ChemIDplus:] synonym: "CoQ0" RELATED [ChemIDplus:] synonym: "InChI=1/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UIXPTCZPFCVOQF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Q0" RELATED [ChemIDplus:] synonym: "ubiquinone 0" RELATED [ChemIDplus:] synonym: "Ubiquinone-0" EXACT [KEGG COMPOUND:] xref: Beilstein:1640422 "Beilstein Registry Number" xref: ChemIDplus:605-94-7 "CAS Registry Number" xref: CiteXplore:11748217 "PubMed citation" xref: CiteXplore:18830129 "PubMed citation" xref: CiteXplore:9413934 "PubMed citation" xref: Gmelin:281282 "Gmelin Registry Number" xref: KEGG COMPOUND:C05251 "KEGG COMPOUND" xref: NIST Chemistry WebBook:605-94-7 "CAS Registry Number" is_a: CHEBI:16389 ! ubiquinones [Term] id: CHEBI:27907 name: alpha-L-rhamnose alt_id: CHEBI:10293 alt_id: CHEBI:22425 alt_id: CHEBI:45196 alt_id: CHEBI:45460 def: "A L-rhamnose that has formula C6H12O5." [] synonym: "6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Rha" RELATED [JCBN:] synonym: "alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rhamnose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-HGVZOGFYBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02476 "KEGG COMPOUND" is_a: CHEBI:16055 ! L-rhamnose [Term] id: CHEBI:27908 name: 4,5-dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one alt_id: CHEBI:1745 alt_id: CHEBI:20268 is_a: CHEBI:22950 ! butan-4-olide [Term] id: CHEBI:27909 name: paraldehyde alt_id: CHEBI:25854 alt_id: CHEBI:7920 def: "A trioxane that has formula C6H12O3." [] synonym: "1,3,5-trimethyl-2,4,6-trioxane" RELATED [ChemIDplus:] synonym: "2,4,6-trimethyl-1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-trimethyl-s-trioxane" RELATED [ChemIDplus:] synonym: "acetaldehyde trimer" RELATED [NIST Chemistry WebBook:] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1OC(C)OC(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SQYNKIJPMDEDEG-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "paraacetaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "paracetaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Paral" RELATED [NIST Chemistry WebBook:] synonym: "Paraldehyd" RELATED [ChemIDplus:] synonym: "Paraldehyde" EXACT [KEGG COMPOUND:] xref: Beilstein:80142 "Beilstein Registry Number" xref: ChemIDplus:123-63-7 "CAS Registry Number" xref: Gmelin:26743 "Gmelin Registry Number" xref: KEGG COMPOUND:123-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C07834 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-63-7 "CAS Registry Number" is_a: CHEBI:38044 ! trioxane [Term] id: CHEBI:2791 name: aprobarbital alt_id: CHEBI:102407 def: "A barbiturate that has formula C10H14N2O3." [] synonym: "5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-allyl-5-isopropylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "5-isopropyl-5-allylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Allypropymal" RELATED [ChemIDplus:] synonym: "Alurate" RELATED [ChEBI:] synonym: "Aprobarbital" EXACT [KEGG COMPOUND:] synonym: "C10H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UORJNBVJVRLXMQ-WYCIUFAECI" RELATED InChIKey [ChEBI:] xref: Beilstein:180858 "Beilstein Registry Number" xref: ChemIDplus:77-02-1 "CAS Registry Number" xref: Gmelin:281329 "Gmelin Registry Number" xref: KEGG COMPOUND:77-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C07826 "KEGG COMPOUND" xref: NIST Chemistry WebBook:77-02-1 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:27910 name: 7-dehydrodesmosterol alt_id: CHEBI:20788 alt_id: CHEBI:2257 synonym: "(3beta)-cholesta-5,7,24-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "24-dehydroprovitamin D3" RELATED [ChemIDplus:] synonym: "7-Dehydrodesmosterol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholesta-5,7,24-trien-3beta-ol" RELATED [ChemIDplus:] synonym: "InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUSSPKPUXDSHNC-DDPQNLDTBA" RELATED InChIKey [ChEBI:] xref: Beilstein:2569831 "Beilstein Registry Number" xref: ChemIDplus:1715-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C05107 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010121 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:17737 ! desmosterol [Term] id: CHEBI:27911 name: N(8)-acetylspermidine alt_id: CHEBI:21900 alt_id: CHEBI:227353 alt_id: CHEBI:7420 def: "An acetylspermidine that has formula C9H21N3O." [] synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FONIWJIDLJEJTL-XWKXFZRBCG" RELATED InChIKey [ChEBI:] synonym: "N(8)-monoacetylspermidine" RELATED [ChemIDplus:] synonym: "N-{4-[(3-aminopropyl)amino]butyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N8-Acetylspermidine" RELATED [KEGG COMPOUND:] xref: Beilstein:1769094 "Beilstein Registry Number" xref: ChemIDplus:13431-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C01029 "KEGG COMPOUND" is_a: CHEBI:22204 ! acetylspermidine relationship: is_conjugate_base_of CHEBI:58535 ! N(8)-acetylspermidinium(2+) [Term] id: CHEBI:27912 name: (1->6)-mannan alt_id: CHEBI:18955 alt_id: CHEBI:556 is_a: CHEBI:28808 ! mannan [Term] id: CHEBI:27913 name: L-erythrulose alt_id: CHEBI:21289 alt_id: CHEBI:6214 def: "An erythrulose that has formula C4H8O4." [] synonym: "(3S)-1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQPHVQVXLPRNCX-VKHMYHEABZ" RELATED InChIKey [ChEBI:] synonym: "L-erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Erythrulose" EXACT [KEGG COMPOUND:] synonym: "L-glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glycero-Tetrulose" RELATED [KEGG COMPOUND:] synonym: "OC[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721314 "Beilstein Registry Number" xref: Gmelin:278483 "Gmelin Registry Number" xref: KEGG COMPOUND:533-50-6 "CAS Registry Number" xref: KEGG COMPOUND:C02045 "KEGG COMPOUND" is_a: CHEBI:23958 ! erythrulose relationship: is_enantiomer_of CHEBI:16023 ! D-erythrulose [Term] id: CHEBI:27914 name: hydrogenobyrinic acid a,c-diamide alt_id: CHEBI:24642 alt_id: CHEBI:5789 def: "A precorrin that has formula C45H62N6O12." [] synonym: "[H][C@]12N=C(\\C(C)=C3/N=C(/C=C4\\N=C(\\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H62N6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydrogenobyrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinic acid a,c diamide" RELATED [KEGG COMPOUND:] synonym: "hydrogenobyrinic acid a,c-diamide" EXACT [UniProt:] synonym: "InChI=1/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1/f/h54,56,58,60,62H,46-47H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMDOVLPFPOLFZ-KMSQWZDGDP" RELATED InChIKey [ChEBI:] xref: Beilstein:5227717 "Beilstein Registry Number" xref: KEGG COMPOUND:C06503 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin relationship: has_functional_parent CHEBI:17926 ! hydrogenobyrinic acid relationship: is_conjugate_acid_of CHEBI:58536 ! hydrogenobyrinic acid a,c-diamide(4-) [Term] id: CHEBI:27915 name: melamine alt_id: CHEBI:25178 alt_id: CHEBI:6724 def: "A triamino-1,3,5-triazine that has formula C3H6N6." [] synonym: "1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-triazine-2,4,6-triamine" RELATED [ChEBI:] synonym: "2,4,6-Triamino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C3H6N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/f/h4-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDSHMPZPIAZGSV-SANQDLDUCX" RELATED InChIKey [ChEBI:] synonym: "Melamine" EXACT [KEGG COMPOUND:] synonym: "Nc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:] xref: Beilstein:124341 "Beilstein Registry Number" xref: ChEBI:c0258 "UM-BBD compID" xref: ChemIDplus:108-78-1 "CAS Registry Number" xref: Gmelin:101433 "Gmelin Registry Number" xref: KEGG COMPOUND:108-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C08737 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-78-1 "CAS Registry Number" is_a: CHEBI:38175 ! triamino-1,3,5-triazine [Term] id: CHEBI:27916 name: 2'-Hydroxychalcone alt_id: CHEBI:19265 alt_id: CHEBI:840 is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:27917 name: luteone alt_id: CHEBI:25092 alt_id: CHEBI:6585 def: "A hydroxyisoflavone that has formula C20H18O6." [] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB:] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMPVAPMCVABQPS-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Luteone" EXACT [KEGG COMPOUND:] xref: ChemIDplus:41743-56-0 "CAS Registry Number" xref: KEGG COMPOUND:41743-56-0 "CAS Registry Number" xref: KEGG COMPOUND:C10498 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone [Term] id: CHEBI:27918 name: dihydrostreptomycin 3''-phosphate alt_id: CHEBI:23768 alt_id: CHEBI:4586 def: "A streptomycin phosphate that has formula C21H42N7O15P." [] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "Dihydrostreptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,36-37H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ISHZQVDNXXXTHD-QUPIVKIRDE" RELATED InChIKey [ChEBI:] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04191 "KEGG COMPOUND" is_a: CHEBI:26787 ! streptomycin phosphate relationship: has_functional_parent CHEBI:38291 ! dihydrostreptomycin [Term] id: CHEBI:27919 name: tretamine alt_id: CHEBI:27109 alt_id: CHEBI:552241 alt_id: CHEBI:9708 def: "A 1,3,5-triazine that has formula C9H12N6." [] synonym: "2,4,6-tri(1-aziridinyl)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-tri(aziridin-1-yl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-tris(1-aziridinyl)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-tris(1-aziridinyl)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-tris(aziridin-1-yl)-1,3,5-triazine" RELATED [ChEBI:] synonym: "C1CN1c1nc(nc(n1)N1CC1)N1CC1" RELATED SMILES [ChEBI:] synonym: "C9H12N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCJMVBFZDHPDX-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "TEM" RELATED [ChEBI:] synonym: "tretamine" EXACT [ChemIDplus:] synonym: "Triethylenemelamine" RELATED [KEGG COMPOUND:] synonym: "Trisaziridinyltriazine" RELATED [KEGG COMPOUND:] xref: Beilstein:242245 "Beilstein Registry Number" xref: ChemIDplus:51-18-3 "CAS Registry Number" xref: KEGG COMPOUND:51-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C07642 "KEGG COMPOUND" xref: NIST Chemistry WebBook:51-18-3 "CAS Registry Number" is_a: CHEBI:26588 ! 1,3,5-triazines relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:27920 name: cuscohygrine alt_id: CHEBI:23415 alt_id: CHEBI:3963 def: "A pyrrolidine alkaloid that has formula C13H24N2O." [] synonym: "(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone" RELATED [ChemIDplus:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@H]1CC(=O)C[C@H]1CCCN1C" RELATED SMILES [ChEBI:] synonym: "Cuscohygrine" EXACT [KEGG COMPOUND:] synonym: "Cuskhygrine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEBIACKKLGVLFZ-TXEJJXNPBI" RELATED InChIKey [ChEBI:] synonym: "meso-Cuscohygrine" RELATED [ChemIDplus:] xref: Beilstein:10142 "Beilstein Registry Number" xref: ChemIDplus:454-14-8 "CAS Registry Number" xref: KEGG COMPOUND:454-14-8 "CAS Registry Number" xref: KEGG COMPOUND:C06521 "KEGG COMPOUND" xref: NIST Chemistry WebBook:454-14-8 "CAS Registry Number" is_a: CHEBI:26456 ! pyrrolidine alkaloid is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:27922 name: sorbose alt_id: CHEBI:26727 alt_id: CHEBI:9203 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Sorbose" EXACT [KEGG COMPOUND:] synonym: "xylo-Hexulose" RELATED [KEGG COMPOUND:] xref: ChEBI:C08356 "KEGG COMPOUND" xref: KEGG COMPOUND:C01452 "KEGG COMPOUND" is_a: CHEBI:33952 ! sorboses [Term] id: CHEBI:27923 name: 2-acyl-sn-glycero-3-phosphoglycerol alt_id: CHEBI:19439 alt_id: CHEBI:985 is_a: CHEBI:24360 ! glycerophosphoglycerols [Term] id: CHEBI:27924 name: phenylhydrazine alt_id: CHEBI:25995 alt_id: CHEBI:44985 alt_id: CHEBI:553533 alt_id: CHEBI:8099 def: "A member of the phenylhydrazines that has formula C6H8N2." [] synonym: "1-PHENYLHYDRAZINE" RELATED [PDBeChem:] synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydrazinobenzene" RELATED [KEGG COMPOUND:] synonym: "hydrazobenzene" RELATED [ChemIDplus:] synonym: "InChI=1/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HKOOXMFOFWEVGF-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "monophenylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "NNc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenyldiazane" RELATED [KEGG COMPOUND:] synonym: "Phenylhydrazin" RELATED [NIST Chemistry WebBook:] synonym: "phenylhydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylhydrazine" EXACT [KEGG COMPOUND:] xref: Beilstein:606080 "Beilstein Registry Number" xref: ChemIDplus:100-63-0 "CAS Registry Number" xref: Gmelin:26849 "Gmelin Registry Number" xref: KEGG COMPOUND:100-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C02304 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-63-0 "CAS Registry Number" xref: PDBeChem:PHZ "PDBeChem" is_a: CHEBI:25996 ! phenylhydrazines [Term] id: CHEBI:27925 name: alpha-Fuc-(1->4)-\{alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)}-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:20852 alt_id: CHEBI:2354 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36640 ! glycoheptaosylceramide [Term] id: CHEBI:27926 name: beta-D-xyloside alt_id: CHEBI:10413 alt_id: CHEBI:22815 synonym: "beta-D-xyloside" EXACT [ChEBI:] synonym: "beta-D-Xyloside" EXACT [KEGG COMPOUND:] synonym: "beta-D-xylosides" RELATED [ChEBI:] synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02337 "KEGG COMPOUND" is_a: CHEBI:27350 ! xyloside [Term] id: CHEBI:27927 name: glycogen (amylose chain)-(1->6)-alpha-D-glucose alt_id: CHEBI:24383 alt_id: CHEBI:5470 is_a: CHEBI:24384 ! glycogens [Term] id: CHEBI:27928 name: parathion alt_id: CHEBI:25857 alt_id: CHEBI:364521 alt_id: CHEBI:7927 def: "An organothiophosphate insecticide that has formula C10H14NO5PS." [] synonym: "C10H14NO5PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "diethyl p-nitrophenyl thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "diethyl parathion" RELATED [NIST Chemistry WebBook:] synonym: "DNTP" RELATED [KEGG COMPOUND:] synonym: "ethyl parathion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LCCNCVORNKJIRZ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "O,O-diethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(4-nitrophenyl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-(p-nitrophenyl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "O,O-Diethyl O-p-nitrophenyl phosphorothioate" RELATED [KEGG COMPOUND:] synonym: "Parathion" EXACT [KEGG COMPOUND:] synonym: "phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "Thiophos" RELATED [KEGG COMPOUND:] xref: Beilstein:2059093 "Beilstein Registry Number" xref: ChEBI:c0084 "UM-BBD compID" xref: ChemIDplus:56-38-2 "CAS Registry Number" xref: KEGG COMPOUND:56-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C06604 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-38-2 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:16836 ! 4-nitrophenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:27929 name: 2,5-dichlorophenol alt_id: CHEBI:19377 alt_id: CHEBI:933 def: "A dichlorophenol that has formula C6H4Cl2O." [] synonym: "2,5-DCP" RELATED [KEGG COMPOUND:] synonym: "2,5-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RANCECPPZPIPNO-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] xref: ChEBI:c0545 "UM-BBD compID" xref: ChemIDplus:583-78-8 "CAS Registry Number" xref: KEGG COMPOUND:583-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C06602 "KEGG COMPOUND" xref: NIST Chemistry WebBook:583-78-8 "CAS Registry Number" is_a: CHEBI:23702 ! dichlorophenol [Term] id: CHEBI:27930 name: indan-2-one alt_id: CHEBI:1173 alt_id: CHEBI:19664 alt_id: CHEBI:422672 def: "An indanone that has formula C9H8O." [] synonym: "1,3-dihydro-2H-inden-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Indanone" RELATED [KEGG COMPOUND:] synonym: "beta-hydrindone" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMJJFEIKYGFCAT-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O=C1Cc2ccccc2C1" RELATED SMILES [ChEBI:] xref: Beilstein:636550 "Beilstein Registry Number" xref: ChemIDplus:615-13-4 "CAS Registry Number" xref: Gmelin:464655 "Gmelin Registry Number" xref: KEGG COMPOUND:615-13-4 "CAS Registry Number" xref: KEGG COMPOUND:C07727 "KEGG COMPOUND" xref: NIST Chemistry WebBook:615-13-4 "CAS Registry Number" xref: UM-BBD:c0402 "UM-BBD compID" is_a: CHEBI:38132 ! indanone [Term] id: CHEBI:27931 name: maltotriose alt_id: CHEBI:25146 alt_id: CHEBI:43937 alt_id: CHEBI:6672 def: "A trisaccharide that has formula C18H32O16." [] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Amylotriose" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-PXXRMHSHBO" RELATED InChIKey [ChEBI:] synonym: "MALTOTRIOSE" EXACT [PDBeChem:] synonym: "Maltotriose" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1275025 "Beilstein Registry Number" xref: ChemIDplus:1109-28-0 "CAS Registry Number" xref: KEGG COMPOUND:1109-28-0 "CAS Registry Number" xref: KEGG COMPOUND:C01835 "KEGG COMPOUND" xref: PDBeChem:MLR "PDBeChem" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:27932 name: 3-Methoxy-4-hydroxyphenylglycolaldehyde alt_id: CHEBI:1577 alt_id: CHEBI:20108 is_a: CHEBI:24387 ! glycolaldehydes [Term] id: CHEBI:27933 name: beta-lactam antibiotic alt_id: CHEBI:10427 alt_id: CHEBI:22844 is_a: CHEBI:25558 ! organonitrogen heterocyclic antibiotic is_a: CHEBI:35627 ! beta-lactam [Term] id: CHEBI:27934 name: (+)-neomenthyl beta-D-glucoside alt_id: CHEBI:18453 alt_id: CHEBI:35 def: "A beta-D-glucoside that has formula C16H30O6." [] synonym: "(+)-Neomenthyl O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZSDZJZIZBGBON-YRDUFCKGBI" RELATED InChIKey [ChEBI:] xref: Beilstein:85787 "Beilstein Registry Number" xref: KEGG COMPOUND:C04165 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:15402 ! (+)-neomenthol [Term] id: CHEBI:27936 name: 1,3,6,8-tetrachlorodibenzodioxine alt_id: CHEBI:18906 alt_id: CHEBI:516 def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." [] synonym: "1,3,6,8-TCDD" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-tetrachlorodibenzo-para-dioxin" RELATED [ChemIDplus:] synonym: "1,3,6,8-tetrachlorodibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "1,3,6,8-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTQFXRBLGNEOGH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33423-92-6 "CAS Registry Number" xref: KEGG COMPOUND:33423-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C11059 "KEGG COMPOUND" xref: NIST Chemistry WebBook:33423-92-6 "CAS Registry Number" is_a: CHEBI:36682 ! polychlorinated dibenzodioxine [Term] id: CHEBI:27937 name: cob(II)yrinic acid a,c diamide alt_id: CHEBI:23331 alt_id: CHEBI:3787 def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." [] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H61CoN6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cob(II)yrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(II)yrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(II)yrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=IADMSJRJSGLGJI-NOFGWXLODK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06504 "KEGG COMPOUND" is_a: CHEBI:48033 ! cobyrinic acid a,c diamide relationship: is_conjugate_acid_of CHEBI:58537 ! cob(II)yrinic acid a,c diamide(4-) [Term] id: CHEBI:27938 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer alt_id: CHEBI:21148 alt_id: CHEBI:5207 def: "D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide containing beta-linkages exclusively." [] synonym: "(Gal)2(GalNAc)1(Glc)1(Cer)1" RELATED [KEGG GLYCAN:] synonym: "Asialo-GM1 ganglioside" RELATED [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C45H79N2O23R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "Ganglioside GA1" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:11854201 "PubMed citation" xref: CiteXplore:2430018 "PubMed citation" xref: KEGG GLYCAN:G00124 "KEGG GLYCAN" xref: LIPID MAPS:LMSP0503AB00 "LIPID MAPS instance" is_a: CHEBI:36507 ! D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide [Term] id: CHEBI:27939 name: chaulmoogric acid alt_id: CHEBI:23088 alt_id: CHEBI:3582 synonym: "InChI=1/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVQWNRDPAAMJB-LILDFLRNCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCCCCCCCC1CCC=C1" RELATED SMILES [ChEBI:] is_a: CHEBI:23497 ! cyclopentenyl fatty acid [Term] id: CHEBI:27940 name: 2,5-dihydrophenyl-L-alanine alt_id: CHEBI:19380 alt_id: CHEBI:935 def: "A phenylalanine derivative that has formula C9H13NO2." [] synonym: "(2S)-2-amino-3-(cyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Amino-1,4-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "2,5-Dihydrophenylalanine" RELATED [KEGG COMPOUND:] synonym: "3-(cyclohexa-1,4-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSZMHEMPLAVBQZ-KMJKUPBBDU" RELATED InChIKey [ChEBI:] synonym: "L-2,5-Dihydrophenylalanine" RELATED [ChemIDplus:] synonym: "L-3-(2,5-Cyclohexadienyl)alanine" RELATED [ChemIDplus:] synonym: "N[C@@H](CC1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:16055-12-2 "CAS Registry Number" xref: KEGG COMPOUND:29821-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C08273 "KEGG COMPOUND" is_a: CHEBI:25985 ! phenylalanine derivative [Term] id: CHEBI:27941 name: pullulan alt_id: CHEBI:26382 alt_id: CHEBI:8636 is_a: CHEBI:26384 ! pullulans [Term] id: CHEBI:27942 name: 3-sulfomuconic acid alt_id: CHEBI:1668 alt_id: CHEBI:20202 is_a: CHEBI:38031 ! carboxyalkanesulfonic acid relationship: has_functional_parent CHEBI:38407 ! muconic acid [Term] id: CHEBI:27943 name: harmalol alt_id: CHEBI:24476 alt_id: CHEBI:5622 relationship: has_parent_hydride CHEBI:5623 ! harman [Term] id: CHEBI:27944 name: 3'-deoxydihydrostreptomycin 3'',6-bisphosphate alt_id: CHEBI:1341 alt_id: CHEBI:19846 def: "A 3'-deoxydihydrostreptomycin that has formula C21H43N7O17P2." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H43N7O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m0/s1/f/h22,24,27-28,34-35,37-38H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PVNBAUCASRIGKP-VBUFOFFODB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04660 "KEGG COMPOUND" is_a: CHEBI:19848 ! 3'-deoxydihydrostreptomycin is_a: CHEBI:26787 ! streptomycin phosphate [Term] id: CHEBI:27945 name: isoflavanone alt_id: CHEBI:24890 alt_id: CHEBI:6012 def: "Isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond." [] synonym: "2,3-dihydro-3-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "3-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenylchroman-4-one" RELATED [ChEBI:] synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTRZOHKLISMNRD-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Isoflavanone" EXACT [KEGG COMPOUND:] synonym: "O=C1C(COc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1621056 "Beilstein Registry Number" xref: ChemIDplus:4737-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C01927 "KEGG COMPOUND" is_a: CHEBI:38741 ! isoflavanones [Term] id: CHEBI:27946 name: poly(D-galactosamine) alt_id: CHEBI:26168 alt_id: CHEBI:8289 is_a: CHEBI:22506 ! aminoglycan [Term] id: CHEBI:27947 name: D-histidine alt_id: CHEBI:21039 alt_id: CHEBI:267623 alt_id: CHEBI:4197 alt_id: CHEBI:42063 def: "A histidine that has formula C6H9N3O2." [] synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Histidin" RELATED [ChEBI:] synonym: "D-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Histidine" EXACT [KEGG COMPOUND:] synonym: "D-HISTIDINE" EXACT [PDBeChem:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-QZDMVKEYDS" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:84089 "Beilstein Registry Number" xref: ChemIDplus:351-50-8 "CAS Registry Number" xref: Gmelin:83043 "Gmelin Registry Number" xref: KEGG COMPOUND:351-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C06419 "KEGG COMPOUND" xref: PDBeChem:DHI "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:27570 ! histidine relationship: is_conjugate_acid_of CHEBI:32523 ! D-histidinate(1-) relationship: is_conjugate_base_of CHEBI:32526 ! D-histidinium(1+) relationship: is_enantiomer_of CHEBI:15971 ! L-histidine [Term] id: CHEBI:27948 name: dTDP-D-desosamine alt_id: CHEBI:23549 alt_id: CHEBI:29727 def: "A dTDP-sugar that has formula C18H31N3O13P2." [] synonym: "C18H31N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1C[C@@H]([C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "dTDP-3-dimethylamino-3,4,6-trideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "dTDP-D-desosamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13-,14-,15-,17?/m1/s1/f/h19,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFPCARSBUVGIOB-HBUKRZLQDS" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(3,4,6-trideoxy-3-dimethylamino-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C11911 "KEGG COMPOUND" is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:27949 name: sinapoyl aldehyde alt_id: CHEBI:26684 alt_id: CHEBI:475097 alt_id: CHEBI:9153 def: "An enal that has formula C11H12O4." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal" RELATED [ChemIDplus:] synonym: "[H]C(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDICDSOGTRCHMG-ONEGZZNKBH" RELATED InChIKey [ChEBI:] synonym: "Sinapaldehyde" RELATED [KEGG COMPOUND:] synonym: "Sinapoyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "sinapyl aldehyde" RELATED [ChemIDplus:] xref: Beilstein:2215799 "Beilstein Registry Number" xref: ChemIDplus:4206-58-0 "CAS Registry Number" xref: KEGG COMPOUND:4206-58-0 "CAS Registry Number" xref: KEGG COMPOUND:C05610 "KEGG COMPOUND" is_a: CHEBI:51688 ! enal [Term] id: CHEBI:27950 name: (9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene alt_id: CHEBI:8054 def: "A 9,10-epoxy-9,10-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aR,9bS)-1a,9b-dihydrophenanthro[9,10-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+" RELATED InChI [ChEBI:] synonym: "InChIKey=PXPGRGGVENWVBD-OKILXGFUBA" RELATED InChIKey [ChEBI:] synonym: "O1[C@H]2[C@@H]1c1ccccc1-c1ccccc21" RELATED SMILES [ChEBI:] synonym: "Phenanthrene-9,10-oxide" RELATED [KEGG COMPOUND:] xref: Beilstein:1425993 "Beilstein Registry Number" xref: KEGG COMPOUND:585-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C11429 "KEGG COMPOUND" is_a: CHEBI:25957 ! 9,10-epoxy-9,10-dihydrophenanthrene [Term] id: CHEBI:27951 name: (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid alt_id: CHEBI:1240 alt_id: CHEBI:19731 def: "A hydroxyalkyl phosphate that has formula C4H7O8P." [] synonym: "(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-3-hydroxy-4-phosphobutanoate" RELATED [KEGG COMPOUND:] synonym: "alpha-Keto-3-hydroxy-4-phosphobutyrate" RELATED [KEGG COMPOUND:] synonym: "C4H7O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZJFVXDTNBHTKZ-APFVGMHHDN" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06054 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid is_a: CHEBI:36948 ! oxoalkyl phosphate is_a: CHEBI:36949 ! hydroxyalkyl phosphate is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:58538 ! (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate [Term] id: CHEBI:27952 name: p-Methoxycinnamaldehyde alt_id: CHEBI:10629 alt_id: CHEBI:25827 is_a: CHEBI:23245 ! cinnamaldehydes [Term] id: CHEBI:27953 name: physostigmine alt_id: CHEBI:109277 alt_id: CHEBI:219564 alt_id: CHEBI:26108 alt_id: CHEBI:443410 alt_id: CHEBI:8187 def: "An indole alkaloid that has formula C15H21N3O2." [] synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C" RELATED SMILES [ChEBI:] synonym: "Antilirium" RELATED [ChemIDplus:] synonym: "C15H21N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Eserine" RELATED [KEGG DRUG:] synonym: "InChI=1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PIJVFDBKTWXHHD-GFWSYVERDM" RELATED InChIKey [ChEBI:] synonym: "Physostigmine" EXACT [KEGG COMPOUND:] synonym: "Physostol" RELATED [ChemIDplus:] xref: Beilstein:91230 "Beilstein Registry Number" xref: ChemIDplus:57-64-7 "CAS Registry Number" xref: DrugBank:DB00981 "DrugBank" xref: KEGG COMPOUND:57-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C06535 "KEGG COMPOUND" xref: KEGG DRUG:D00196 "KEGG DRUG" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:27954 name: 5-chloro-1,2,4-trihydroxybenzene alt_id: CHEBI:2041 alt_id: CHEBI:20557 is_a: CHEBI:22707 ! benzenetriol is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:27955 name: streptamine alt_id: CHEBI:26779 alt_id: CHEBI:9277 synonym: "(1R,2r,3S,4R,5s,6S)-4,6-diaminocyclohexane-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diamino-1,3-dideoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=ANLMVXSIPASBFL-FAEUDGQSBW" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Streptamine" EXACT [KEGG COMPOUND:] xref: Beilstein:26714 "Beilstein Registry Number" xref: KEGG COMPOUND:488-52-8 "CAS Registry Number" xref: KEGG COMPOUND:C01854 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:27956 name: L-dehydroascorbic acid alt_id: CHEBI:21279 alt_id: CHEBI:21280 alt_id: CHEBI:6210 def: "A dehydroascorbic acid that has formula C6H6O6." [] synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "dehydro-L-ascorbic acid" RELATED [ChemIDplus:] synonym: "dehydroascorbic acid" RELATED [ChemIDplus:] synonym: "DHAA" RELATED [ChemIDplus:] synonym: "InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBJKKFFYIZUCET-JLAZNSOCBE" RELATED InChIKey [ChEBI:] synonym: "L-Dehydroascorbate" RELATED [KEGG COMPOUND:] synonym: "L-Dehydroascorbic acid" EXACT [KEGG COMPOUND:] synonym: "L-threo-2,3-hexodiulosonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "L-threo-hexo-2,3-diulosono-1,4-lactone" RELATED [ChemIDplus:] synonym: "oxidized ascorbic acid" RELATED [ChemIDplus:] synonym: "oxidized vitamin C" RELATED [ChemIDplus:] xref: Beilstein:84277 "Beilstein Registry Number" xref: ChemIDplus:490-83-5 "CAS Registry Number" xref: Gmelin:51038 "Gmelin Registry Number" xref: KEGG COMPOUND:C05422 "KEGG COMPOUND" is_a: CHEBI:17242 ! dehydroascorbic acid relationship: has_functional_parent CHEBI:29073 ! L-ascorbic acid relationship: has_role CHEBI:21241 ! vitamin C relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_acid_of CHEBI:58539 ! L-dehydroascorbic acid(1-) [Term] id: CHEBI:27957 name: hydroxyacetone alt_id: CHEBI:24666 alt_id: CHEBI:5796 def: "A propanone that has formula C3H6O2." [] synonym: "1-hydroxy-2-propanone" RELATED [ChEBI:] synonym: "1-Hydroxy-2-propanone" RELATED [KEGG COMPOUND:] synonym: "1-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ketopropyl alcohol" RELATED [ChEBI:] synonym: "2-Ketopropyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Acetol" RELATED [KEGG COMPOUND:] synonym: "Acetone alcohol" RELATED [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CO" RELATED SMILES [ChEBI:] synonym: "Hydroxyacetone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XLSMFKSTNGKWQX-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Methylketol" RELATED [KEGG COMPOUND:] synonym: "Pyruvic alcohol" RELATED [KEGG COMPOUND:] synonym: "Pyruvinalcohol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:116-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C05235 "KEGG COMPOUND" is_a: CHEBI:26292 ! propanone [Term] id: CHEBI:27958 name: cocaine alt_id: CHEBI:106191 alt_id: CHEBI:123049 alt_id: CHEBI:125113 alt_id: CHEBI:142338 alt_id: CHEBI:146076 alt_id: CHEBI:146636 alt_id: CHEBI:162596 alt_id: CHEBI:180098 alt_id: CHEBI:193004 alt_id: CHEBI:195600 alt_id: CHEBI:216068 alt_id: CHEBI:23346 alt_id: CHEBI:338992 alt_id: CHEBI:3801 alt_id: CHEBI:383079 alt_id: CHEBI:392282 alt_id: CHEBI:392694 alt_id: CHEBI:399328 alt_id: CHEBI:41642 alt_id: CHEBI:433370 alt_id: CHEBI:438770 alt_id: CHEBI:465730 alt_id: CHEBI:478629 alt_id: CHEBI:492074 alt_id: CHEBI:546745 alt_id: CHEBI:547955 alt_id: CHEBI:558541 alt_id: CHEBI:560881 alt_id: CHEBI:571310 alt_id: CHEBI:573108 alt_id: CHEBI:585226 alt_id: CHEBI:585228 alt_id: CHEBI:585304 alt_id: CHEBI:586602 alt_id: CHEBI:586771 alt_id: CHEBI:587852 alt_id: CHEBI:587856 alt_id: CHEBI:618132 alt_id: CHEBI:661267 def: "An alkaloid obtained from leaves of the South American shrub Erythroxylon coca." [] synonym: "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)" RELATED [NIST Chemistry WebBook:] synonym: "[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C" RELATED SMILES [ChEBI:] synonym: "Benzoylmethylecgonine" RELATED [ChemIDplus:] synonym: "beta-Cocain" RELATED [KEGG COMPOUND:] synonym: "C17H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cocain" RELATED [DrugBank:] synonym: "Cocaina" RELATED [DrugBank:] synonym: "COCAINE" EXACT [PDBeChem:] synonym: "Cocaine" EXACT [KEGG COMPOUND:] synonym: "cocainum" RELATED [ChEBI:] synonym: "InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPUCINDJVBIVPJ-LJISPDSOBK" RELATED InChIKey [ChEBI:] synonym: "Kokain" RELATED [ChemIDplus:] synonym: "Kokain" RELATED [ChEBI:] synonym: "l-Cocain" RELATED [KEGG COMPOUND:] synonym: "l-cocaine" RELATED [ChemIDplus:] synonym: "methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" RELATED [ChEBI:] synonym: "methyl benzoylecgonine" RELATED [ChemIDplus:] synonym: "Neurocaine" RELATED [ChemIDplus:] xref: Beilstein:3621912 "Beilstein Registry Number" xref: Beilstein:5291037 "Beilstein Registry Number" xref: Beilstein:91034 "Beilstein Registry Number" xref: ChemIDplus:50-36-2 "CAS Registry Number" xref: DrugBank:DB00907 "DrugBank" xref: Gmelin:170209 "Gmelin Registry Number" xref: KEGG COMPOUND:50-36-2 "CAS Registry Number" xref: KEGG COMPOUND:C01416 "KEGG COMPOUND" xref: KEGG DRUG:D00110 "KEGG DRUG" xref: NIST Chemistry WebBook:50-36-2 "CAS Registry Number" xref: PDBeChem:COC "PDBeChem" is_a: CHEBI:37332 ! tropane alkaloid relationship: has_role CHEBI:35337 ! central nervous system stimulant relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:38633 ! sodium channel blocker relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:51039 ! dopamine uptake inhibitors [Term] id: CHEBI:27959 name: alpha-aminopropionitrile alt_id: CHEBI:10212 alt_id: CHEBI:22444 def: "An aminopropionitrile that has formula C3H6N2." [] synonym: "2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Aminopropiononitrile" RELATED [KEGG COMPOUND:] synonym: "C3H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UAMZETBJZRERCQ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:635763 "Beilstein Registry Number" xref: ChemIDplus:2134-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C05714 "KEGG COMPOUND" is_a: CHEBI:22525 ! aminopropionitrile [Term] id: CHEBI:27960 name: Ngamma-Nitro-L-arginine alt_id: CHEBI:21922 alt_id: CHEBI:7548 is_a: CHEBI:22617 ! arginine derivative [Term] id: CHEBI:27961 name: 1,8-cineole alt_id: CHEBI:18956 alt_id: CHEBI:23242 alt_id: CHEBI:35814 alt_id: CHEBI:41535 alt_id: CHEBI:561 def: "A cineole that has formula C10H18O." [] synonym: "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE" RELATED [PDBeChem:] synonym: "1,8-Cineol" RELATED [KEGG COMPOUND:] synonym: "1,8-cineole" EXACT [IUBMB:] synonym: "1,8-Cineole" EXACT [KEGG COMPOUND:] synonym: "1,8-epoxy-p-menthane" RELATED [ChemIDplus:] synonym: "1,8-oxido-p-menthane" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "C[C@@]12CC[C@@H](CC1)C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "cajeputol" RELATED [ChemIDplus:] synonym: "cineole" RELATED [ChemIDplus:] synonym: "eucalyptol" RELATED [ChemIDplus:] synonym: "InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=WEEGYLXZBRQIMU-WAAGHKOSBW" RELATED InChIKey [ChEBI:] synonym: "Zineol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:105109 "Beilstein Registry Number" xref: Beilstein:5239941 "Beilstein Registry Number" xref: ChemIDplus:470-82-6 "CAS Registry Number" xref: Gmelin:131076 "Gmelin Registry Number" xref: KEGG COMPOUND:470-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C09844 "KEGG COMPOUND" xref: PDBeChem:CNL "PDBeChem" is_a: CHEBI:23243 ! cineole relationship: has_role CHEBI:35617 ! flavouring agent [Term] id: CHEBI:27962 name: pent-2-enoyl-CoA alt_id: CHEBI:25870 alt_id: CHEBI:7970 def: "An alk-2-enoyl-CoA that has formula C26H42N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pent-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl}dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSFKOVNQYGUGN-ZMMOAUCADG" RELATED InChIKey [ChEBI:] synonym: "Pent-2-enoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02451 "KEGG COMPOUND" is_a: CHEBI:53024 ! alk-2-enoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:27963 name: Kdo2-lipid A alt_id: CHEBI:23656 alt_id: CHEBI:4476 def: "A lipid As that has formula C110H202N2O39P2." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C110H202N2O39P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Di[3-deoxy-D-manno-octulosonyl]-lipid A" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1/f/h111-112,129,131,133-134,136-137H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIXUKJUHGLIZGU-IORMSCNVDT" RELATED InChIKey [ChEBI:] synonym: "KDO2-lipid (A)" RELATED [KEGG COMPOUND:] xref: Beilstein:8896076 "Beilstein Registry Number" xref: KEGG COMPOUND:C06026 "KEGG COMPOUND" xref: LIPID MAPS:LMSL02000001 "LIPID MAPS instance" is_a: CHEBI:25051 ! lipid As relationship: has_functional_parent CHEBI:47040 ! lipid A relationship: is_conjugate_acid_of CHEBI:58540 ! Kdo2-lipid A(6-) [Term] id: CHEBI:27964 name: 5-methyldeoxycytidine 5'-(trihydrogen diphosphate) alt_id: CHEBI:12144 alt_id: CHEBI:20611 alt_id: CHEBI:2096 def: "A 2'-deoxycytidine phosphate that has formula C10H17N3O10P2." [] synonym: "2'-deoxy-5-methylcytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyldeoxycytidine diphosphate" RELATED [ChEBI:] synonym: "5-Methyldeoxycytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h16-17,19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SHFOWZBOBJJZAP-YJSRKTGEDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04187 "KEGG COMPOUND" is_a: CHEBI:37037 ! pyrimidine 2'-deoxyribonucleoside 5'-diphosphate is_a: CHEBI:37092 ! 2'-deoxycytidine phosphate relationship: is_conjugate_acid_of CHEBI:58541 ! 5-methyldeoxycytidine 5'-diphosphate(3-) [Term] id: CHEBI:27965 name: conessine alt_id: CHEBI:23369 alt_id: CHEBI:3853 alt_id: CHEBI:423303 def: "A steroid alkaloid that has formula C24H40N2." [] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C)N(C)C" RELATED SMILES [ChEBI:] synonym: "C24H40N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Conessine" EXACT [KEGG COMPOUND:] synonym: "Conessinum" RELATED [ChemIDplus:] synonym: "InChI=1/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPLGAQQQNWMVMM-MYAJQUOBBK" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethylcon-5-enin-3beta-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Neriine" RELATED [ChemIDplus:] synonym: "Roquessine" RELATED [ChemIDplus:] xref: Beilstein:4702160 "Beilstein Registry Number" xref: ChemIDplus:546-06-5 "CAS Registry Number" xref: KEGG COMPOUND:546-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C06545 "KEGG COMPOUND" is_a: CHEBI:26767 ! steroid alkaloid relationship: has_functional_parent CHEBI:35655 ! conanine [Term] id: CHEBI:27967 name: 11beta-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:19132 alt_id: CHEBI:736 def: "A 17-oxo steroid that has formula C19H26O3." [] synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "4-Androsten-11beta-ol-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "4-androsten-11beta-ol-3,17-dione" RELATED [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "Androst-4-ene-3,17-dione-11beta-ol" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSCUHXPGYUMQEX-KCZNZURUBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:382-44-5 "CAS Registry Number" xref: KEGG COMPOUND:C05284 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020066 "LIPID MAPS instance" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:27969 name: mesaconyl-CoA alt_id: CHEBI:25201 alt_id: CHEBI:6774 def: "An acyl-CoA that has formula C26H40N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,35,41-42,44,46H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBVWNJPMXCQJE-MWOBTNSUDO" RELATED InChIKey [ChEBI:] synonym: "Mesaconyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06028 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:27970 name: 1-(alpha-D-glucos-6-yl)-(1->4)-alpha-D-glucan alt_id: CHEBI:20695 alt_id: CHEBI:2237 is_a: CHEBI:22385 ! alpha-D-glucan [Term] id: CHEBI:27971 name: 2-aminoisobutyric acid alt_id: CHEBI:19446 alt_id: CHEBI:993 def: "A 2,2-dialkylglycine that has formula C4H9NO2." [] synonym: "2,2-dimethylglycine" RELATED [ChEBI:] synonym: "2-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-Aminoisobutyric acid" EXACT [KEGG COMPOUND:] synonym: "2-methylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "AIB" RELATED [ChemIDplus:] synonym: "alpha,alpha-dimethylglycine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-aminoisobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-aminoisobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylalanine" RELATED [NIST Chemistry WebBook:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUOOLUPWFVMBKG-BRMMOCHJCP" RELATED InChIKey [ChEBI:] xref: Beilstein:506496 "Beilstein Registry Number" xref: ChemIDplus:62-57-7 "CAS Registry Number" xref: DrugBank:DB02952 "DrugBank" xref: Gmelin:217765 "Gmelin Registry Number" xref: KEGG COMPOUND:62-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C03665 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-57-7 "CAS Registry Number" is_a: CHEBI:16228 ! 2,2-dialkylglycine is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:16135 ! isobutyric acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:27972 name: 2-deoxy-D-gluc-5-ulosonic acid alt_id: CHEBI:1074 alt_id: CHEBI:19550 def: "A ketoaldonic acid that has formula C6H10O6." [] synonym: "2-deoxy-5-keto-D-gluconic acid" RELATED [UniProt:] synonym: "2-Deoxy-5-keto-D-gluconic acid" RELATED [KEGG COMPOUND:] synonym: "2-deoxy-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydro-2-deoxy-D-gluconic acid" RELATED [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "DKH" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=UCYNJPYWOSFBAT-ONALFMEUDZ" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06892 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid [Term] id: CHEBI:27973 name: D-arabino-hex-3-ulose 6-phosphate alt_id: CHEBI:1644 alt_id: CHEBI:20174 def: "A ketohexose monophosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-D-arabino-hex-3-ulose" RELATED [IUPAC:] synonym: "[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "A-3-H-6-P" RELATED [ChemIDplus:] synonym: "Arabino-3-hexulose-6-phosphate" RELATED [ChemIDplus:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-arabino-3-Hexulose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-Arabino-3-hexulose, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-arabino-6-Phospho-hex-3-ulose" RELATED [KEGG COMPOUND:] synonym: "D-arabino-hex-3-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/t3-,4-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZYFNQCWJLIAKE-UXFCYEJVDP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53010-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C06019 "KEGG COMPOUND" is_a: CHEBI:24971 ! ketohexose monophosphate relationship: is_conjugate_acid_of CHEBI:58542 ! D-arabino-hex-3-ulose 6-phosphate(2-) [Term] id: CHEBI:27974 name: estriol alt_id: CHEBI:141767 alt_id: CHEBI:206384 alt_id: CHEBI:221764 alt_id: CHEBI:23969 alt_id: CHEBI:42467 alt_id: CHEBI:428137 alt_id: CHEBI:4869 def: "A 16alpha-hydroxy steroid that has formula C18H24O3." [] synonym: "(16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5(10)-Estratriene-3,16-alpha,17beta-triol" RELATED [KEGG COMPOUND:] synonym: "16alpha-hydroxyestradiol" RELATED [NIST Chemistry WebBook:] synonym: "3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "estra-1,3,5(10)-triene-3,16alpha,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Estriel" RELATED BRAND_NAME [DrugBank:] synonym: "Estriol" EXACT [KEGG COMPOUND:] synonym: "ESTRIOL" EXACT [PDBeChem:] synonym: "InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PROQIPRRNZUXQM-ZXXIGWHRBN" RELATED InChIKey [ChEBI:] synonym: "Oestriol" RELATED [ChEBI:] synonym: "oestriol" RELATED [NIST Chemistry WebBook:] synonym: "trihydroxyestrin" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2508172 "Beilstein Registry Number" xref: ChemIDplus:50-27-1 "CAS Registry Number" xref: DrugBank:DB04573 "DrugBank" xref: KEGG COMPOUND:50-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C05141 "KEGG COMPOUND" xref: KEGG DRUG:D00185 "KEGG DRUG" xref: LIPID MAPS:LMST02010003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:50-27-1 "CAS Registry Number" xref: PDBeChem:ESL "PDBeChem" is_a: CHEBI:16799 ! 16alpha-hydroxy steroid is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:50114 ! estrogen relationship: has_parent_hydride CHEBI:23966 ! estrane [Term] id: CHEBI:27975 name: L-glyceraldehyde alt_id: CHEBI:21316 alt_id: CHEBI:6233 def: "A glyceraldehyde that has formula C3H6O3." [] synonym: "(2S)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydroxypropanal" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQZXJOMYWMBOU-GSVOUGTGBZ" RELATED InChIKey [ChEBI:] synonym: "L-(-)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "L-2,3-Dihydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Dihydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "L-Aldotriose" RELATED [KEGG COMPOUND:] synonym: "L-Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "L-Glycerose" RELATED [KEGG COMPOUND:] xref: Beilstein:1720475 "Beilstein Registry Number" xref: ChemIDplus:497-09-6 "CAS Registry Number" xref: KEGG COMPOUND:497-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C02426 "KEGG COMPOUND" xref: NIST Chemistry WebBook:497-09-6 "CAS Registry Number" is_a: CHEBI:5445 ! glyceraldehyde relationship: is_enantiomer_of CHEBI:17378 ! D-glyceraldehyde [Term] id: CHEBI:27976 name: prop-2-ynal alt_id: CHEBI:1271 alt_id: CHEBI:135983 alt_id: CHEBI:19772 synonym: "2-Propyn-1-al" RELATED [KEGG COMPOUND:] synonym: "Formylacetylene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H2O/c1-2-3-4/h1,3H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJNJLGFTSIAHEA-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=CC#C" RELATED SMILES [ChEBI:] synonym: "prop-2-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "Propargylaldehyde" RELATED [ChemIDplus:] synonym: "Propioaldehyde" RELATED [ChemIDplus:] synonym: "Propiolaldehyde" RELATED [ChemIDplus:] xref: Beilstein:1098318 "Beilstein Registry Number" xref: ChemIDplus:624-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C05985 "KEGG COMPOUND" xref: NIST Chemistry WebBook:624-67-9 "CAS Registry Number" is_a: CHEBI:51720 ! ynal [Term] id: CHEBI:27977 name: erythronolide B alt_id: CHEBI:23954 alt_id: CHEBI:4847 def: "An erythronolide that has formula C21H38O7." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "12-deoxyerythronolide A" RELATED [ChemIDplus:] synonym: "C21H38O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "Erythronolid B" RELATED [ChEBI:] synonym: "Erythronolide B" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFBRGCCVTUPRFQ-HWRKYNCUBO" RELATED InChIKey [ChEBI:] xref: Beilstein:1354077 "Beilstein Registry Number" xref: ChemIDplus:3225-82-9 "CAS Registry Number" xref: KEGG COMPOUND:C06635 "KEGG COMPOUND" is_a: CHEBI:23955 ! erythronolide [Term] id: CHEBI:27978 name: 3,4-Dihydroxyphenylacetaldehyde alt_id: CHEBI:1385 alt_id: CHEBI:19888 is_a: CHEBI:25973 ! phenylacetaldehydes [Term] id: CHEBI:27979 name: all-cis-icosa-8,11,14-trienoyl-CoA alt_id: CHEBI:20806 alt_id: CHEBI:2300 synonym: "(8Z,11Z,14Z)-Icosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "8,11,14-Eicosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "8,11,14-Icosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C41H68N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1/f/h43-44,54-55,57,59H,42H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FJWJALRUNNZIBB-KXOHLZCADQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03595 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:27980 name: diacylglycerol 2-trimethylaminoethylphosphonate alt_id: CHEBI:23662 alt_id: CHEBI:4483 synonym: "diacylglycerol 2-trimethylaminoethylphosphonates" RELATED [ChEBI:] is_a: CHEBI:36567 ! glycerophosphonolipid [Term] id: CHEBI:27981 name: 3,5-dinitro-4-hydroxyphenylpyruvic acid alt_id: CHEBI:1407 alt_id: CHEBI:19910 relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:27982 name: (2-methylphenyl)acetonitrile alt_id: CHEBI:27025 alt_id: CHEBI:9628 synonym: "(2-methylphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbenzyl cyanide" RELATED [NIST Chemistry WebBook:] synonym: "2-Methylbezeneacetonitrile" RELATED [KEGG COMPOUND:] synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WMGVPDQNPUQRND-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "o-Methylbenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "o-methylphenylacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "o-Tolylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "Tolylacetonitrile" RELATED [KEGG COMPOUND:] xref: Beilstein:907182 "Beilstein Registry Number" xref: ChemIDplus:22364-68-7 "CAS Registry Number" xref: KEGG COMPOUND:22364-68-7 "CAS Registry Number" xref: KEGG COMPOUND:C02596 "KEGG COMPOUND" xref: NIST Chemistry WebBook:22364-68-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:38472 ! acetonitrile [Term] id: CHEBI:27983 name: 4,6-diamino-5-formamidopyrimidine alt_id: CHEBI:1754 alt_id: CHEBI:20278 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38339 ! formamidopyrimidine [Term] id: CHEBI:27984 name: ajugalactone alt_id: CHEBI:22276 alt_id: CHEBI:2526 def: "A 12-oxo steroid that has formula C29H40O8." [] synonym: "(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "Ajugalactone" EXACT [KEGG COMPOUND:] synonym: "C29H40O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLPOMLNTBDOEOC-LYUHEGIFBF" RELATED InChIKey [ChEBI:] xref: Beilstein:7400413 "Beilstein Registry Number" xref: ChemIDplus:42975-12-2 "CAS Registry Number" xref: KEGG COMPOUND:42975-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C08810 "KEGG COMPOUND" is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid is_a: CHEBI:48070 ! 12-oxo steroid [Term] id: CHEBI:27985 name: formamidopyrimidine nucleoside triphosphate alt_id: CHEBI:24080 alt_id: CHEBI:5144 is_a: CHEBI:37044 ! pyrimidine ribonucleoside 5'-triphosphate [Term] id: CHEBI:27986 name: nitrosobenzene alt_id: CHEBI:25564 alt_id: CHEBI:261449 alt_id: CHEBI:44191 alt_id: CHEBI:7597 def: "The nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene." [] synonym: "C6H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=NLRKCXQQSUWLCH-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "nitrosobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "NITROSOBENZENE" EXACT [PDBeChem:] synonym: "Nitrosobenzene" EXACT [KEGG COMPOUND:] synonym: "NOB" RELATED [ChEBI:] synonym: "O=Nc1ccccc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:586-96-9 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" xref: KEGG COMPOUND:586-96-9 "CAS Registry Number" xref: KEGG COMPOUND:C06876 "KEGG COMPOUND" xref: NIST Chemistry WebBook:586-96-9 "CAS Registry Number" xref: PDBeChem:NBE "PDBeChem" xref: UM-BBD:c0314 "UM-BBD compID" is_a: CHEBI:22712 ! benzenes relationship: has_functional_parent CHEBI:16716 ! benzene [Term] id: CHEBI:27987 name: muco-inositol alt_id: CHEBI:10600 alt_id: CHEBI:123691 alt_id: CHEBI:25421 def: "An inositol that has formula C6H12O6." [] synonym: "(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,4,5/3,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAISMWEOUEBRE-GNIYUCBRBM" RELATED InChIKey [ChEBI:] synonym: "muco-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "muco-Inositol" EXACT [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:488-55-1 "CAS Registry Number" xref: KEGG COMPOUND:488-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C06152 "KEGG COMPOUND" is_a: CHEBI:24848 ! inositol [Term] id: CHEBI:27988 name: UDP-2-deoxyglucose alt_id: CHEBI:22094 alt_id: CHEBI:9806 synonym: "C15H24N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/t6-,7-,8-,10?,11+,12-,13-,14-/m1/s1/f/h16,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=MEJLHDUXDMCALH-SKISJZPZDE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "UDP-2-deoxy-D-glucose" RELATED [ChEBI:] synonym: "UDP-2-deoxyglucose" EXACT [ChEBI:] synonym: "uridine 5'-[3-(2-deoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01009 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18066 ! UDP-D-glucose [Term] id: CHEBI:27989 name: cis-dodec-3-enoyl-CoA alt_id: CHEBI:11752 alt_id: CHEBI:1680 alt_id: CHEBI:19987 def: "A dehydroacyl-CoA that has formula C33H56N7O17P3S." [] synonym: "(3Z)-Dodec-3-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(3Z)-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-cis-Dodecenoyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-cis-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H56N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XEMIVMKTVGRFTD-LAXICWEQDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02944 "KEGG COMPOUND" is_a: CHEBI:51006 ! dehydroacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37207 ! cis-dodec-3-enoic acid relationship: is_conjugate_acid_of CHEBI:58543 ! cis-dodec-3-enoyl-CoA(4-) [Term] id: CHEBI:27990 name: 3-ethoxybenzoic acid alt_id: CHEBI:127731 alt_id: CHEBI:1499 alt_id: CHEBI:20014 def: "An ethoxybenzoic acid that has formula C9H10O3." [] synonym: "3-Ethoxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3-ethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethoxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DTFQMPQJMDEWKJ-KZFATGLACC" RELATED InChIKey [ChEBI:] xref: Beilstein:509159 "Beilstein Registry Number" xref: ChemIDplus:621-51-2 "CAS Registry Number" xref: KEGG COMPOUND:621-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C02363 "KEGG COMPOUND" is_a: CHEBI:23984 ! ethoxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:36648 ! 3-ethoxybenzoate [Term] id: CHEBI:27991 name: benzonitrile alt_id: CHEBI:116707 alt_id: CHEBI:22725 alt_id: CHEBI:3033 def: "A nitrile that has formula C7H5N." [] synonym: "benzenenitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzonitrile" EXACT [KEGG COMPOUND:] synonym: "C6H5-CN" RELATED [IUPAC:] synonym: "C7H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanobenzene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JFDZBHWFFUWGJE-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "N#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenyl cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenyl cyanide" RELATED [KEGG COMPOUND:] xref: Beilstein:506893 "Beilstein Registry Number" xref: ChEBI:c0367 "UM-BBD compID" xref: ChemIDplus:100-47-0 "CAS Registry Number" xref: Gmelin:2653 "Gmelin Registry Number" xref: KEGG COMPOUND:100-47-0 "CAS Registry Number" xref: KEGG COMPOUND:C09814 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-47-0 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:27992 name: trans-4-hydroxy-D-proline alt_id: CHEBI:10713 alt_id: CHEBI:27059 is_a: CHEBI:20392 ! 4-hydroxyproline [Term] id: CHEBI:27993 name: 1,2-di-O-sinapoyl-beta-D-glucose alt_id: CHEBI:11142 alt_id: CHEBI:18870 alt_id: CHEBI:487 synonym: "1,2-Bis-O-sinapoyl-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "1,2-bis-O-sinapoyl-beta-D-glucoside" RELATED [ChEBI:] synonym: "1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQDOTXAUJBODDM-STUNQXDBBU" RELATED InChIKey [ChEBI:] synonym: "sinapoyl 2-O-sinapoyl-beta-D-glucoside" RELATED [ChEBI:] xref: KEGG COMPOUND:C04275 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:27994 name: luteolin 7-O-beta-D-glucoside alt_id: CHEBI:12251 alt_id: CHEBI:20779 alt_id: CHEBI:25089 alt_id: CHEBI:29061 alt_id: CHEBI:493082 alt_id: CHEBI:6582 def: "A beta-D-glucoside that has formula C21H20O11." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Glucoluteolin" RELATED [ChemIDplus:] synonym: "7-Glucosylluteolin" RELATED [ChemIDplus:] synonym: "7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cinaroside" RELATED [ChemIDplus:] synonym: "Cynaroside" RELATED [ChemIDplus:] synonym: "InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEFNSGRTCBGNAN-QNDFHXLGBE" RELATED InChIKey [ChEBI:] synonym: "Luteolin 7-glucoside" RELATED [ChemIDplus:] synonym: "Luteolin 7-monoglucoside" RELATED [ChemIDplus:] synonym: "Luteolin 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Luteolin 7-O-glucopyranoside" RELATED [ChemIDplus:] synonym: "Luteolin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Luteolin-7-glucoside" RELATED [ChemIDplus:] synonym: "Luteoloside" RELATED [ChemIDplus:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:5373-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C03951 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:27995 name: 3-Methylbenzyl alcohol alt_id: CHEBI:1593 alt_id: CHEBI:20123 is_a: CHEBI:25281 ! methylbenzyl alcohol [Term] id: CHEBI:27996 name: (R)-4-hydroxymandelate alt_id: CHEBI:18671 def: "A 4-hydroxymandelate that has formula C8H7O4." [] synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-SPORPDPJDK" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: ChEBI:C05343 "KEGG COMPOUND" is_a: CHEBI:32804 ! 4-hydroxymandelate relationship: is_conjugate_base_of CHEBI:32803 ! (R)-4-hydroxymandelic acid relationship: is_enantiomer_of CHEBI:17210 ! (S)-4-hydroxymandelate [Term] id: CHEBI:27997 name: elaidic acid alt_id: CHEBI:10546 alt_id: CHEBI:23903 alt_id: CHEBI:42209 alt_id: CHEBI:565443 def: "An octadec-9-enoic acid that has formula C18H34O2." [] synonym: "(9E)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(E)-Oleic acid" RELATED [KEGG COMPOUND:] synonym: "9-OCTADECENOIC ACID" RELATED [PDBeChem:] synonym: "9-Octadecenoic acid, (E)-" RELATED [KEGG COMPOUND:] synonym: "9-trans-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Acide elaidique" RELATED [KEGG COMPOUND:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "D9-trans-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Elaidic acid" EXACT [KEGG COMPOUND:] synonym: "Elaidinsaeure" RELATED [ChEBI:] synonym: "Elaidinsaure" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPPMHVWECSIRJ-YWYLINRZDP" RELATED InChIKey [ChEBI:] synonym: "trans-9-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "trans-D9-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Delta(9)-octadecenoic acid" RELATED [ChemIDplus:] synonym: "trans-Elaidic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Oleic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:1726543 "Beilstein Registry Number" xref: ChemIDplus:112-79-8 "CAS Registry Number" xref: Gmelin:171874 "Gmelin Registry Number" xref: KEGG COMPOUND:112-79-8 "CAS Registry Number" xref: KEGG COMPOUND:C01712 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030073 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-79-8 "CAS Registry Number" xref: PDBeChem:ELA "PDBeChem" is_a: CHEBI:36021 ! octadec-9-enoic acid relationship: has_parent_hydride CHEBI:37607 ! trans-octadec-9-ene relationship: is_conjugate_acid_of CHEBI:30825 ! elaidate [Term] id: CHEBI:27998 name: tungsten atom alt_id: CHEBI:27170 alt_id: CHEBI:9779 def: "A chromium group element atom that has formula W." [] synonym: "74W" RELATED [IUPAC:] synonym: "[W]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W" RELATED InChI [ChEBI:] synonym: "InChIKey=WFKWXMTUELFFGS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "tungsten" RELATED [ChEBI:] synonym: "tungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "Tungsten" RELATED [KEGG COMPOUND:] synonym: "tungstene" RELATED [ChEBI:] synonym: "tungsteno" RELATED [ChEBI:] synonym: "volframio" RELATED [ChEBI:] synonym: "W" RELATED [IUPAC:] synonym: "W" RELATED FORMULA [KEGG COMPOUND:] synonym: "Wolfram" RELATED [NIST Chemistry WebBook:] synonym: "wolfram" EXACT IUPAC_NAME [IUPAC:] synonym: "wolframio" RELATED [ChEBI:] synonym: "wolframium" RELATED [ChEBI:] xref: ChemIDplus:7440-33-7 "CAS Registry Number" xref: Gmelin:16317 "Gmelin Registry Number" xref: KEGG COMPOUND:7440-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C00753 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7440-33-7 "CAS Registry Number" xref: WebElements:W "WebElements" is_a: CHEBI:33350 ! chromium group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27999 name: tolbutamide alt_id: CHEBI:146726 alt_id: CHEBI:27019 alt_id: CHEBI:9616 def: "An urea that has formula C12H18N2O3S." [] synonym: "1-Butyl-3-(p-methylphenylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "1-Butyl-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "1-Butyl-3-tosylurea" RELATED [ChemIDplus:] synonym: "C12H18N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLRGJRBPOGGCBT-KGCNKATMCC" RELATED InChIKey [ChEBI:] synonym: "N-(4-Methylphenylsulfonyl)-N'-butylurea" RELATED [ChemIDplus:] synonym: "N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Butyl-N'-(4-methylphenylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "N-Butyl-N'-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "N-n-Butyl-N'-tosylurea" RELATED [ChemIDplus:] synonym: "Orinase (TN)" RELATED [KEGG DRUG:] synonym: "Tolbutamide" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:64-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C07148 "KEGG COMPOUND" xref: KEGG DRUG:D00380 "KEGG DRUG" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:28 name: (R)-linalool alt_id: CHEBI:498941 def: "A linalool that has formula C10H18O." [] synonym: "(-)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(-)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(3R)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(3R)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(R)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC[C@@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOSHBSSFJOMGT-JTQLQIEIBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1721487 "Beilstein Registry Number" xref: Beilstein:4290982 "Beilstein Registry Number" xref: ChemIDplus:126-91-0 "CAS Registry Number" xref: KEGG COMPOUND:126-91-0 "CAS Registry Number" xref: KEGG COMPOUND:C11388 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010013 "LIPID MAPS instance" is_a: CHEBI:17580 ! linalool relationship: is_enantiomer_of CHEBI:98 ! (S)-linalool [Term] id: CHEBI:28000 name: N-acetyl-D-hexosaminide alt_id: CHEBI:21596 alt_id: CHEBI:7183 synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC1C(O)C(O)C(CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:] synonym: "N-Acetyl-beta-D-hexosaminide" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-D-hexosaminides" RELATED [ChEBI:] xref: KEGG COMPOUND:C03879 "KEGG COMPOUND" is_a: CHEBI:24587 ! hexosaminide [Term] id: CHEBI:28001 name: vancomycin alt_id: CHEBI:170140 alt_id: CHEBI:27276 alt_id: CHEBI:607714 alt_id: CHEBI:9931 def: "A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile." [] synonym: "(1S,2R,18R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid" RELATED [ChEBI:] synonym: "(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):C(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]" RELATED [JCBN:] synonym: "(3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H75Cl2N9O24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1/f/h72-77,94H,69H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYPYJXKWCTUITO-GOYUGWFFDN" RELATED InChIKey [ChEBI:] synonym: "Vancocin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "vancomicina" RELATED INN [ChemIDplus:] synonym: "vancomycin" RELATED INN [ChemIDplus:] synonym: "Vancomycin" EXACT [KEGG COMPOUND:] synonym: "vancomycine" RELATED INN [ChemIDplus:] synonym: "vancomycinum" RELATED INN [ChemIDplus:] xref: Beilstein:3132 "Beilstein Registry Number" xref: ChemIDplus:1404-90-6 "CAS Registry Number" xref: DrugBank:DB00512 "DrugBank" xref: KEGG COMPOUND:1404-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C06689 "KEGG COMPOUND" xref: KEGG DRUG:D00212 "KEGG DRUG" xref: Patent:US3067099 "Patent" is_a: CHEBI:24395 ! glycopeptide antibiotic [Term] id: CHEBI:28002 name: cis,cis-dodeca-3,6-dienoyl-CoA alt_id: CHEBI:10450 alt_id: CHEBI:23257 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "cis,cis-3,6-Dodecadienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "cis,cis-3,6-dodecadienoyl-coenzyme A" RELATED [ChEBI:] synonym: "InChI=1/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KEPSPLQXVPROMK-CMPGPBBLDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05280 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37210 ! cis,cis-dodeca-3,6-dienoic acid [Term] id: CHEBI:28003 name: 2,5-diamino-6-(5-triphosphoryl-3,4-trihydroxy-2-oxopentyl)amino-4-oxopyrimidine alt_id: CHEBI:19367 alt_id: CHEBI:926 is_a: CHEBI:24976 ! ketopentose phosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:28004 name: linatine alt_id: CHEBI:25044 alt_id: CHEBI:6471 def: "A pyrrolidinemonocarboxylic acid that has formula C10H17N3O5." [] synonym: "C10H17N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1/f/h12,15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=KWWHDNLMGLRNRN-FJDDSXKHDZ" RELATED InChIKey [ChEBI:] synonym: "Linatine" EXACT [KEGG COMPOUND:] synonym: "N(5)-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(D-2-Carboxy-1-pyrrolidinyl)-L-glutamine" RELATED [ChemIDplus:] synonym: "N-(gamma-L-Glutamyl)amino-D-proline" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:10139-06-7 "CAS Registry Number" xref: KEGG COMPOUND:10139-06-7 "CAS Registry Number" xref: KEGG COMPOUND:C05939 "KEGG COMPOUND" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:35363 ! carbohydrazide is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid [Term] id: CHEBI:28005 name: cyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:23461 alt_id: CHEBI:4005 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1" RELATED SMILES [ChEBI:] synonym: "Cyclohex-1-ene-1-carbonyl-CoA" EXACT [UM-BBD:] synonym: "Cyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Cyclohex-1-enecarbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1-enecarboxyl-CoA" RELATED [UM-BBD:] synonym: "InChI=1/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTTZSBMCHSFQSJ-RVXHXRGRDC" RELATED InChIKey [ChEBI:] xref: ChEBI:c0215 "UM-BBD compID" xref: KEGG COMPOUND:C09811 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28006 name: O,O-diethyl hydrogen thiophosphate alt_id: CHEBI:23713 alt_id: CHEBI:4533 is_a: CHEBI:37512 ! organic thiophosphate [Term] id: CHEBI:28007 name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21177 alt_id: CHEBI:5246 is_a: CHEBI:36542 ! sialopentaosylceramide [Term] id: CHEBI:28009 name: N-acetyl-beta-D-glucosamine alt_id: CHEBI:21579 alt_id: CHEBI:44166 alt_id: CHEBI:546813 alt_id: CHEBI:7169 def: "The beta-anomer of N-acetyl-D-glucosamine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "2-Acetylamino-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "Acetylglucosamine" RELATED [ChemIDplus:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-HEEJIFACDV" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-beta-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosamine" RELATED [ChemIDplus:] synonym: "N-acetylglucosamine" RELATED [ChemIDplus:] xref: Beilstein:1247660 "Beilstein Registry Number" xref: ChemIDplus:7512-17-6 "CAS Registry Number" xref: CiteXplore:16537470 "PubMed citation" xref: CiteXplore:18295796 "PubMed citation" xref: Gmelin:721281 "Gmelin Registry Number" xref: KEGG COMPOUND:C03878 "KEGG COMPOUND" xref: PDB:2FIK "PDB" xref: PDB:2Q86 "PDB" is_a: CHEBI:506227 ! N-acetyl-D-glucosamine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:28010 name: 10-formyltetrahydrofolylpolyglutamate alt_id: CHEBI:19112 alt_id: CHEBI:700 is_a: CHEBI:19111 ! 10-formyltetrahydrofolyl glutamate [Term] id: CHEBI:28011 name: 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA alt_id: CHEBI:20746 alt_id: CHEBI:2227 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "6-Oxo-2-hydroxycyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "6-Oxo-2-hydroxycyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "C28H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1/f/h30-31,43-44,46,48H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJOIUADEGVEIA-DMKKBCTIDH" RELATED InChIKey [ChEBI:] xref: ChEBI:c0232 "UM-BBD compID" xref: KEGG COMPOUND:C09825 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 ! cyclohexane-1-carbonyl-CoA [Term] id: CHEBI:28012 name: lupinine alt_id: CHEBI:25084 alt_id: CHEBI:545433 alt_id: CHEBI:6573 def: "A quinolizidine alkaloid that has formula C10H19NO." [] synonym: "(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1S-cis-octahydro-2H-quinolizine-1-methanol" RELATED [ChEBI:] synonym: "[H][C@]12CCCCN1CCC[C@H]2CO" RELATED SMILES [ChEBI:] synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDVAWXXJVMJBAR-VHSXEESVBK" RELATED InChIKey [ChEBI:] synonym: "Lupinine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:486-70-4 "CAS Registry Number" xref: KEGG COMPOUND:C10773 "KEGG COMPOUND" is_a: CHEBI:26515 ! quinolizidine alkaloid [Term] id: CHEBI:28013 name: beta-D-fructofuranose 1,6-bisphosphate alt_id: CHEBI:10374 alt_id: CHEBI:22767 alt_id: CHEBI:262530 alt_id: CHEBI:41014 alt_id: CHEBI:42553 def: "A D-fructofuranose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "1,6-di-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "BETA FRUCTOSE 1,6-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fructose 1,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-NMAWDRIHDB" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1690982 "Beilstein Registry Number" xref: KEGG COMPOUND:C05378 "KEGG COMPOUND" xref: PDBeChem:BFP "PDBeChem" is_a: CHEBI:37736 ! D-fructofuranose 1,6-bisphosphate relationship: has_functional_parent CHEBI:28645 ! beta-D-fructofuranose relationship: is_conjugate_acid_of CHEBI:32966 ! beta-D-fructofuranose 1,6-bisphosphate(4-) [Term] id: CHEBI:28014 name: D-idose alt_id: CHEBI:21043 alt_id: CHEBI:4199 def: "An idose that has formula C6H12O6." [] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Ido" RELATED [JCBN:] synonym: "D-ido-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ido-Hexose" RELATED [KEGG COMPOUND:] synonym: "D-idose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Idose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-ZXXMMSQZBN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:5978-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C06466 "KEGG COMPOUND" is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:37709 ! idose [Term] id: CHEBI:28016 name: 3,5-dichloro-L-tyrosine alt_id: CHEBI:1400 alt_id: CHEBI:19903 def: "A derivative of L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group." [] synonym: "3,5-Dichloro-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3,5-dichlorotyrosine" RELATED [ChEBI:] synonym: "C9H9Cl2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DiClY" RELATED [ChEBI:] synonym: "InChI=1/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MPHURJQUHZHALJ-AQCWBKAUDQ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:15589368 "PubMed citation" xref: KEGG COMPOUND:C03347 "KEGG COMPOUND" is_a: CHEBI:23129 ! chloroamino acid is_a: CHEBI:53680 ! dihalogenated L-tyrosine relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:28017 name: starch alt_id: CHEBI:26750 alt_id: CHEBI:26751 alt_id: CHEBI:9251 def: "The most important reserve polysaccharide found in plants. It is a glucan consisting of amylose and amylopectin." [] synonym: "amidon" RELATED [ChEBI:] synonym: "amylum" RELATED [ChEBI:] synonym: "Staerke" RELATED [ChEBI:] synonym: "Starch" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9005-25-8 "CAS Registry Number" xref: KEGG COMPOUND:9005-25-8 "CAS Registry Number" xref: KEGG COMPOUND:C00369 "KEGG COMPOUND" is_a: CHEBI:37163 ! glucan relationship: has_part CHEBI:28057 ! amylopectin relationship: has_part CHEBI:28102 ! amylose [Term] id: CHEBI:28018 name: 3,3',4',5,7-pentahydroxy-8-methoxyflavone alt_id: CHEBI:11683 alt_id: CHEBI:1363 alt_id: CHEBI:19861 def: "A pentahydroxyflavone that has formula C16H12O8." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7-Pentahydroxy-8-methoxyflavone" EXACT [KEGG COMPOUND:] synonym: "3,3',4',5,7-pentahydroxy-8-methoxyflavone" EXACT [ChEBI:] synonym: "C16H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZASFHSAGASJGRN-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04527 "KEGG COMPOUND" is_a: CHEBI:25401 ! monomethoxyflavone is_a: CHEBI:25883 ! pentahydroxyflavone relationship: has_functional_parent CHEBI:16400 ! gossypetin relationship: is_conjugate_acid_of CHEBI:58544 ! 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate [Term] id: CHEBI:28020 name: 4-cyanopyridine alt_id: CHEBI:1817 alt_id: CHEBI:20353 is_a: CHEBI:23438 ! cyanopyridine [Term] id: CHEBI:28021 name: N-guanylhistamine alt_id: CHEBI:21733 alt_id: CHEBI:7293 is_a: CHEBI:24436 ! guanidines relationship: has_functional_parent CHEBI:18295 ! histamine [Term] id: CHEBI:28022 name: 3-Deoxy-D-manno-octulosono-lipid(A) alt_id: CHEBI:1495 alt_id: CHEBI:20008 is_a: CHEBI:18380 ! 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate [Term] id: CHEBI:28023 name: 2-dehydro-D-galactonate alt_id: CHEBI:1065 alt_id: CHEBI:19538 def: "A galactonate that has formula C6H9O7." [] synonym: "2-Dehydro-D-galactonate" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-lyxo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatosonate" RELATED [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4+/m1/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-HYWLVVNADZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03342 "KEGG COMPOUND" is_a: CHEBI:24961 ! ketoaldonate is_a: CHEBI:33778 ! galactonates relationship: has_functional_parent CHEBI:24148 ! galactonate [Term] id: CHEBI:28024 name: cyanic acid alt_id: CHEBI:23422 alt_id: CHEBI:3968 def: "A pseudohalogen oxoacid that has formula CHNO." [] synonym: "[C(N)OH]" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanic acid" EXACT [KEGG COMPOUND:] synonym: "Cyansaeure" RELATED [ChEBI:] synonym: "HOCN" RELATED [IUPAC:] synonym: "hydrogen nitridooxocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidonitridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHNO/c2-1-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLJMAIOERFSOGZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "nitridooxocarbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC#N" RELATED SMILES [ChEBI:] synonym: "Zyansaeure" RELATED [ChEBI:] xref: Beilstein:1732479 "Beilstein Registry Number" xref: ChemIDplus:420-05-3 "CAS Registry Number" xref: Gmelin:839 "Gmelin Registry Number" xref: KEGG COMPOUND:420-05-3 "CAS Registry Number" xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number" xref: KEGG COMPOUND:C01417 "KEGG COMPOUND" xref: NIST Chemistry WebBook:420-05-3 "CAS Registry Number" is_a: CHEBI:23423 ! pseudohalogen oxoacid relationship: is_conjugate_acid_of CHEBI:29195 ! cyanate relationship: is_tautomer_of CHEBI:29202 ! isocyanic acid [Term] id: CHEBI:28025 name: 3,5-dichloro-4-hydroxyphenylpyruvic acid alt_id: CHEBI:1399 alt_id: CHEBI:19902 is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:28026 name: plastoquinal-9 alt_id: CHEBI:26160 alt_id: CHEBI:8260 is_a: CHEBI:22730 ! benzosemiquinones [Term] id: CHEBI:28027 name: 2-hydroxy-5-methyl-cis,cis-muconic semialdehyde alt_id: CHEBI:1131 alt_id: CHEBI:19614 def: "A muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position." [] synonym: "(2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "(2E,4Z)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde" EXACT [KEGG COMPOUND:] synonym: "[H]C(=O)C(\\C)=C/C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADNFTGVUUFRKSK-WSPPSBGWDQ" RELATED InChIKey [ChEBI:] xref: ChEBI:C06760 "KEGG COMPOUND" is_a: CHEBI:38436 ! muconic semialdehyde [Term] id: CHEBI:28028 name: 6-hydroxy-2-oxohexanoic acid alt_id: CHEBI:20721 alt_id: CHEBI:2187 def: "A hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position." [] synonym: "C6H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KIKUKXLMZJYPTL-BGGKNDAXCQ" RELATED InChIKey [ChEBI:] synonym: "OCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1756645 "Beilstein Registry Number" xref: KEGG COMPOUND:C05242 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:35971 ! 6-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:28029 name: D-rhamnose alt_id: CHEBI:21073 alt_id: CHEBI:4229 def: "A rhamnose that has formula C6H12O5." [] synonym: "6-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "D-Rha" RELATED [JCBN:] synonym: "D-rhamnose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Rhamnose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-KVTDHHQDBL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:634-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C01684 "KEGG COMPOUND" is_a: CHEBI:26546 ! rhamnose [Term] id: CHEBI:28030 name: L-2-amino-4-(hydroxymethylphosphinoyl)butanoic acid alt_id: CHEBI:21196 alt_id: CHEBI:6157 is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:24319 ! glutamine synthetase inhibitor [Term] id: CHEBI:28031 name: prostaglandin E3 alt_id: CHEBI:26324 alt_id: CHEBI:8513 def: "A prostaglandins E that has formula C20H30O5." [] synonym: "(5Z,11alpha,13E,15S,17Z)-11,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S,17Z)-11alpha,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid" RELATED [LIPID MAPS:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBOMORHDRONZRN-GYTCPZBADN" RELATED InChIKey [ChEBI:] synonym: "PGE3" RELATED [ChemIDplus:] synonym: "Prostaglandin E3" EXACT [KEGG COMPOUND:] xref: Beilstein:2899956 "Beilstein Registry Number" xref: ChemIDplus:802-31-3 "CAS Registry Number" xref: KEGG COMPOUND:C06439 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010135 "LIPID MAPS instance" is_a: CHEBI:26338 ! prostaglandins E [Term] id: CHEBI:28032 name: 4'-hydroxyacetophenone alt_id: CHEBI:1732 alt_id: CHEBI:20257 alt_id: CHEBI:437801 def: "A monohydroxyacetophenone that has formula C8H8O2." [] synonym: "(4-hydroxyphenyl)ethan-1-one" RELATED [ChEBI:] synonym: "1-(4-hydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Hydroxyacetophenone" EXACT [KEGG COMPOUND:] synonym: "4-Acetylphenol" RELATED [ChemIDplus:] synonym: "4-Hydroxyacetophenone" RELATED [ChemIDplus:] synonym: "C8H8O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TXFPEBPIARQUIG-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Methyl p-hydroxyphenyl ketone" RELATED [ChemIDplus:] synonym: "p-Hydroxyacetophenone" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenyl methyl ketone" RELATED [ChemIDplus:] synonym: "para-Hydroxyacetophenone" RELATED [NIST Chemistry WebBook:] xref: ChEBI:c0694 "UM-BBD compID" xref: ChemIDplus:99-93-4 "CAS Registry Number" xref: KEGG COMPOUND:99-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C10700 "KEGG COMPOUND" xref: NIST Chemistry WebBook:99-93-4 "CAS Registry Number" is_a: CHEBI:25387 ! monohydroxyacetophenone [Term] id: CHEBI:28033 name: 5,6beta-epoxy-5beta-cholestane alt_id: CHEBI:2005 alt_id: CHEBI:20518 relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:28034 name: beta-D-galactoside alt_id: CHEBI:10384 alt_id: CHEBI:22775 alt_id: CHEBI:22776 synonym: "beta-D-Galactoside" EXACT [KEGG COMPOUND:] synonym: "beta-D-galactosides" RELATED [ChEBI:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00602 "KEGG COMPOUND" is_a: CHEBI:20961 ! D-galactoside [Term] id: CHEBI:28036 name: N-4-hydroxyphenylacetylglutamic acid alt_id: CHEBI:1877 alt_id: CHEBI:20422 def: "A glutamic acid derivative that has formula C13H15NO6." [] synonym: "4-Hydroxyphenylacetylglutamic acid" RELATED [KEGG COMPOUND:] synonym: "C13H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/f/h14,17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYRKYXZJUIBBJX-SUQPFBMJCR" RELATED InChIKey [ChEBI:] synonym: "N-[(4-hydroxyphenyl)acetyl]glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-Hydroxyphenylacetylglutamic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05595 "KEGG COMPOUND" is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:28037 name: N-acetyl-D-galactosamine alt_id: CHEBI:21502 alt_id: CHEBI:546804 alt_id: CHEBI:7110 def: "The D-enantiomer of N-acetylgalactosamine." [] synonym: "2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2-deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-OMPASYQADP" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-chondrosamine" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-galactosamine" EXACT [KEGG COMPOUND:] xref: Beilstein:1429037 "Beilstein Registry Number" xref: ChemIDplus:14215-68-0 "CAS Registry Number" xref: ChemIDplus:1811-31-0 "CAS Registry Number" xref: CiteXplore:15267227 "PubMed citation" xref: KEGG COMPOUND:14215-68-0 "CAS Registry Number" xref: KEGG COMPOUND:1811-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C01132 "KEGG COMPOUND" is_a: CHEBI:28800 ! N-acetylgalactosamine [Term] id: CHEBI:28038 name: 2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate alt_id: CHEBI:1192 alt_id: CHEBI:19679 is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38187 ! pyridinecarbaldehyde relationship: has_functional_parent CHEBI:38186 ! isonicotinate [Term] id: CHEBI:28039 name: 4-hydroxy-3-iodophenylpyruvic acid alt_id: CHEBI:1561 alt_id: CHEBI:20088 def: "A phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4." [] synonym: "3-(4-hydroxy-3-iodophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Iodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C9H7IO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAHFUWPMGXLON-NDKGDYFDCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1ccc(O)c(I)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2111675 "Beilstein Registry Number" xref: KEGG COMPOUND:C03987 "KEGG COMPOUND" is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:52989 ! 4-hydroxy-3-iodophenylpyruvate [Term] id: CHEBI:28040 name: gibberellin A29 alt_id: CHEBI:24242 alt_id: CHEBI:5346 def: "A C19-gibberellin that has formula C19H24O6." [] synonym: "(1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)C[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA29" RELATED [ChEBI:] synonym: "Gibberellin A29" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKBYHSYZKIAJDA-CZUFXQBEDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06096 "KEGG COMPOUND" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:28042 name: 3-fluorobenzoyl-CoA alt_id: CHEBI:1505 alt_id: CHEBI:20022 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SHBNFVMHAFFMNY-XTWKSDLPDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02792 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:20021 ! 3-fluorobenzoic acid [Term] id: CHEBI:28043 name: 21-hydroxypregnenolone alt_id: CHEBI:1299 alt_id: CHEBI:19802 def: "A hydroxypregnenolone that has formula C21H32O3." [] synonym: "(3beta)-3,21-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "21-Hydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "3beta,21-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOIQRAOBRXUWGN-WPWXJNKXBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2627411 "Beilstein Registry Number" xref: ChemIDplus:1164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:1164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C05485 "KEGG COMPOUND" is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:36730 ! hydroxypregnenolone is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:28044 name: phenylalanine alt_id: CHEBI:132990 alt_id: CHEBI:25984 alt_id: CHEBI:8089 def: "An aromatic amino acid that has formula C9H11NO2." [] synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "fenilalanina" RELATED [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-WXRBYKJCCL" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Phenylalanin" RELATED [ChEBI:] synonym: "phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanine" EXACT [ChEBI:] synonym: "Phenylalanine" EXACT [KEGG COMPOUND:] xref: Beilstein:1910407 "Beilstein Registry Number" xref: ChemIDplus:150-30-1 "CAS Registry Number" xref: Gmelin:50836 "Gmelin Registry Number" xref: KEGG COMPOUND:C02057 "KEGG COMPOUND" xref: NIST Chemistry WebBook:150-30-1 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid relationship: has_part CHEBI:22744 ! benzyl group relationship: is_conjugate_acid_of CHEBI:32504 ! phenylalaninate relationship: is_conjugate_base_of CHEBI:32505 ! phenylalaninium [Term] id: CHEBI:28045 name: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid alt_id: CHEBI:1244 alt_id: CHEBI:37436 synonym: "(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetic acid" RELATED [ChemIDplus:] synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C(CC(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJJNLVMCZZZXFW-XWKXFZRBCR" RELATED InChIKey [ChEBI:] synonym: "Otmcpa" RELATED [ChemIDplus:] xref: Beilstein:3263762 "Beilstein Registry Number" xref: ChemIDplus:1130-49-0 "CAS Registry Number" xref: KEGG COMPOUND:1130-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C07159 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:19733 ! (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate [Term] id: CHEBI:28047 name: 5beta-cholestane-3alpha,7alpha-diol alt_id: CHEBI:1708 alt_id: CHEBI:20233 def: "A 3alpha-hydroxy steroid that has formula C27H48O2." [] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha-diol" EXACT [ChEBI:] synonym: "5beta-Cholestane-3alpha,7alpha-diol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroxycoprostane" RELATED [ChemIDplus:] synonym: "InChI=1/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APYVEUGLZHAHDJ-TVRYRFOIBV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3862-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C05452 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030109 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:28048 name: O-phosphonohydroxylamine alt_id: CHEBI:21970 alt_id: CHEBI:7698 synonym: "InChI=1/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZTPOMIFAFKKSK-IBIRENAJCF" RELATED InChIKey [ChEBI:] synonym: "NOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "O-phosphonohydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Phosphorylhydroxylamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03629 "KEGG COMPOUND" is_a: CHEBI:26079 ! phosphoric acid derivative relationship: has_functional_parent CHEBI:15429 ! hydroxylamine [Term] id: CHEBI:28049 name: (alpha-D-mannosyl)2-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18826 alt_id: CHEBI:460 is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:28050 name: Homocarnosine alt_id: CHEBI:24607 alt_id: CHEBI:5750 is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:28051 name: veratridine alt_id: CHEBI:27281 alt_id: CHEBI:472804 alt_id: CHEBI:9952 def: "A steroid alkaloid that has formula C36H51NO11." [] synonym: "4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C36H51NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVECELJHCSPHKY-YFUMOZOIBJ" RELATED InChIKey [ChEBI:] synonym: "veratridin" RELATED [ChEBI:] synonym: "Veratridine" EXACT [KEGG COMPOUND:] synonym: "Veratrine" RELATED [ChemIDplus:] xref: Beilstein:78875 "Beilstein Registry Number" xref: ChemIDplus:71-62-5 "CAS Registry Number" xref: KEGG COMPOUND:71-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C06544 "KEGG COMPOUND" is_a: CHEBI:26767 ! steroid alkaloid relationship: has_functional_parent CHEBI:35651 ! cevane relationship: has_role CHEBI:39000 ! sodium channel modulator [Term] id: CHEBI:28052 name: acetohexamide alt_id: CHEBI:22175 alt_id: CHEBI:2395 alt_id: CHEBI:554070 alt_id: CHEBI:615240 def: "An urea that has formula C15H20N2O4S." [] synonym: "1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetohexamide" EXACT [KEGG COMPOUND:] synonym: "C15H20N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "Dymelor" RELATED [ChemIDplus:] synonym: "InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGZSUPCWNCWDAN-XQMQJMAZCC" RELATED InChIKey [ChEBI:] synonym: "N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea" RELATED [ChemIDplus:] xref: Beilstein:2225115 "Beilstein Registry Number" xref: ChemIDplus:968-81-0 "CAS Registry Number" xref: KEGG COMPOUND:968-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C06806 "KEGG COMPOUND" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:28053 name: melibiose alt_id: CHEBI:20943 alt_id: CHEBI:25182 alt_id: CHEBI:6733 def: "A disaccharide formed by an alpha linkage between D-galactose and D-glucose." [] synonym: "6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "6-O-alpha-D-galactopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->6)-D-Glu" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Melibiose" RELATED [ChemIDplus:] synonym: "InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYRXSINWFIIFAE-GFRRCQKTBL" RELATED InChIKey [ChEBI:] synonym: "Melibiose" EXACT [KEGG COMPOUND:] xref: CiteXplore:3290105 "PubMed citation" xref: KEGG COMPOUND:585-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C05402 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:28054 name: o-cresol alt_id: CHEBI:10609 alt_id: CHEBI:166997 alt_id: CHEBI:25617 def: "A cresol that has formula C7H8O." [] synonym: "1-hydroxy-2-methylbenzene" RELATED [ChemIDplus:] synonym: "2-cresol" RELATED [ChemIDplus:] synonym: "2-hydroxy-1-methylbenzene" RELATED [ChemIDplus:] synonym: "2-hydroxytoluene" RELATED [ChemIDplus:] synonym: "2-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "2-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWVGKYWNOKOFNN-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "o-Cresol" EXACT [KEGG COMPOUND:] synonym: "o-cresylic acid" RELATED [ChemIDplus:] synonym: "o-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "o-Methylphenol" RELATED [KEGG COMPOUND:] synonym: "ortho-cresol" RELATED [ChemIDplus:] synonym: "orthocresol" RELATED [ChemIDplus:] xref: Beilstein:506917 "Beilstein Registry Number" xref: ChemIDplus:95-48-7 "CAS Registry Number" xref: Gmelin:101619 "Gmelin Registry Number" xref: KEGG COMPOUND:95-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C01542 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-48-7 "CAS Registry Number" xref: UM-BBD:c0281 "UM-BBD compID" is_a: CHEBI:25399 ! cresol [Term] id: CHEBI:28055 name: Aminoparathion alt_id: CHEBI:22518 alt_id: CHEBI:2657 is_a: CHEBI:25715 ! organothiophosphate insecticide [Term] id: CHEBI:28057 name: amylopectin alt_id: CHEBI:22538 alt_id: CHEBI:2693 def: "A polydisperse highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues." [] synonym: "Amylopectin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9037-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C00317 "KEGG COMPOUND" is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:28058 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:21172 alt_id: CHEBI:5232 def: "A sialotetraosylceramide consisting of a branched heptasaccharide made up from three sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)3(Cer)1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C78H130N5O47R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ganglioside GT1b" RELATED [ChEBI:] synonym: "GT1b" RELATED [KEGG GLYCAN:] synonym: "Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:] xref: CiteXplore:7553668 "PubMed citation" xref: CiteXplore:7654064 "PubMed citation" xref: KEGG COMPOUND:C06140 "KEGG COMPOUND" xref: KEGG GLYCAN:G00116 "KEGG GLYCAN" xref: LIPID MAPS:LMSP0601AT00 "LIPID MAPS instance" is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:28059 name: cis-1,2-dithiane-4,5-diol alt_id: CHEBI:11922 alt_id: CHEBI:1750 alt_id: CHEBI:20267 alt_id: CHEBI:4663 def: "The cyclic form of dithioerythritol." [] synonym: "(4R,5S)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-cis-Dihydroxy-1,2-dithiacyclohexane" RELATED [KEGG COMPOUND:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGMOWHXEQDBBV-ZXZARUISBN" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CSSC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Oxidized dithioerythritol" RELATED [KEGG COMPOUND:] xref: Beilstein:1280352 "Beilstein Registry Number" xref: KEGG COMPOUND:C06484 "KEGG COMPOUND" is_a: CHEBI:35489 ! organic disulfide is_a: CHEBI:51652 ! dithianes relationship: has_parent_hydride CHEBI:47844 ! 1,2-dithiane [Term] id: CHEBI:28060 name: N-acetyl-N(6),O-didemethylpuromycin 5'-phosphate alt_id: CHEBI:21567 alt_id: CHEBI:7158 is_a: CHEBI:26403 ! puromycin 5'-phosphate [Term] id: CHEBI:28061 name: alpha-D-galactose alt_id: CHEBI:10231 alt_id: CHEBI:22373 alt_id: CHEBI:42741 def: "A D-galactopyranose that has formula C6H12O6." [] synonym: "ALPHA D-GALACTOSE" RELATED [PDBeChem:] synonym: "alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-PHYPRBDBBU" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1281609 "Beilstein Registry Number" xref: ChemIDplus:3646-73-9 "CAS Registry Number" xref: Gmelin:648638 "Gmelin Registry Number" xref: KEGG COMPOUND:59-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00984 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3646-73-9 "CAS Registry Number" xref: PDBeChem:GLA "PDBeChem" is_a: CHEBI:4139 ! D-galactopyranose relationship: is_enantiomer_of CHEBI:42905 ! alpha-L-galactose [Term] id: CHEBI:28062 name: 2-deoxy-2,3-dehydro-N-acetylneuraminic acid alt_id: CHEBI:1073 alt_id: CHEBI:19548 alt_id: CHEBI:253113 def: "A N-acetylneuraminic acid that has formula C11H17NO8." [] synonym: "2-Deoxy-2,3-dehydro-N-acetylneuraminic acid" EXACT [KEGG COMPOUND:] synonym: "5-acetamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C11H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=JINJZWSZQKHCIP-CFKAJXSADO" RELATED InChIKey [ChEBI:] xref: Beilstein:1324941 "Beilstein Registry Number" xref: KEGG COMPOUND:C04580 "KEGG COMPOUND" is_a: CHEBI:21622 ! N-acetylneuraminic acids [Term] id: CHEBI:28063 name: o-xylene alt_id: CHEBI:10611 alt_id: CHEBI:167213 alt_id: CHEBI:25623 alt_id: CHEBI:44697 def: "A xylene that has formula C8H10." [] synonym: "1,2-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dimethylbenzol" RELATED [ChEBI:] synonym: "1,2-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-xylene" RELATED [ChemIDplus:] synonym: "3,4-xylene" RELATED [NIST Chemistry WebBook:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CTQNGGLPUBDAKN-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "o-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "o-Methyltoluene" RELATED [KEGG COMPOUND:] synonym: "o-Xylene" EXACT [KEGG COMPOUND:] synonym: "o-Xylol" RELATED [ChemIDplus:] synonym: "ORTHO-XYLENE" RELATED [PDBeChem:] xref: Beilstein:1815558 "Beilstein Registry Number" xref: ChemIDplus:95-47-6 "CAS Registry Number" xref: Gmelin:67796 "Gmelin Registry Number" xref: KEGG COMPOUND:95-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C07212 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-47-6 "CAS Registry Number" xref: PDBeChem:OXE "PDBeChem" xref: UM-BBD:c0248 "UM-BBD compID" is_a: CHEBI:27338 ! xylene [Term] id: CHEBI:28064 name: cyanidin 3-O-rutinoside alt_id: CHEBI:23430 alt_id: CHEBI:3975 alt_id: CHEBI:585203 def: "A rutinoside that has formula C27H31O15." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H31O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Cyanidin 3-O-rhamnosylglucoside" RELATED [KEGG COMPOUND:] synonym: "Cyanidin 3-O-rutinoside" EXACT [KEGG COMPOUND:] synonym: "Cyanidin 3-rhamnoglucoside" RELATED [ChEBI:] synonym: "InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=USNPULRDBDVJAO-CJFNAIFSDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3891512 "Beilstein Registry Number" xref: KEGG COMPOUND:C08620 "KEGG COMPOUND" is_a: CHEBI:26587 ! rutinoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) relationship: is_conjugate_acid_of CHEBI:58546 ! cyanidin 3-O-rutinoside betaine [Term] id: CHEBI:28065 name: 3-Fluoro-D-alanine alt_id: CHEBI:1502 alt_id: CHEBI:20018 is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:24068 ! fluoroamino acid [Term] id: CHEBI:28066 name: gentiobiose alt_id: CHEBI:24214 alt_id: CHEBI:5318 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "6-O-beta-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "beta-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gentiobiose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11u,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-XPGIIWREBD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:554-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C08240 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:28067 name: alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:10265 alt_id: CHEBI:22408 def: "A diacetylchitobiosyldiphosphodolichol that has formula C53H92N2O27P2." [] synonym: "alpha-1,3-D-Mannosyl-beta-1,4-D-mannosylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Mannosyl-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "C38H68N2O27P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C53H92N2O27P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,53+/m1/s1/f/h54-55,69,71H" RELATED InChI [ChEBI:] synonym: "InChIKey=LXNPFZYOWOXRQK-XGPIKESODK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05861 "KEGG COMPOUND" xref: KEGG GLYCAN:G00004 "KEGG GLYCAN" is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:28068 name: all-trans-zeta-carotene alt_id: CHEBI:10737 def: "A zeta-carotene that has formula C40H60." [] synonym: "(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-WTXAYMOSBK" RELATED InChIKey [ChEBI:] synonym: "zeta-Carotene" RELATED [KEGG COMPOUND:] xref: Beilstein:1717390 "Beilstein Registry Number" xref: KEGG COMPOUND:C05430 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070256 "LIPID MAPS instance" is_a: CHEBI:27362 ! zeta-carotene [Term] id: CHEBI:2807 name: arbutin 6-phosphate def: "A beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position." [] synonym: "4-hydroxyphenyl 6-O-phosphono-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Arbutin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "Arbutin-6P" RELATED [KEGG COMPOUND:] synonym: "C12H17O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBHYCDOVYMVLEN-JUXNPGMDDL" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)Oc1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06187 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:14314 ! D-glucose 6-phosphate relationship: has_functional_parent CHEBI:18305 ! hydroquinone O-beta-D-glucopyranoside relationship: has_functional_parent CHEBI:4170 ! D-glucopyranose 6-phosphate [Term] id: CHEBI:28070 name: uridine 2'-phosphate alt_id: CHEBI:27228 alt_id: CHEBI:46247 alt_id: CHEBI:9894 def: "A pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase" [] synonym: "2'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HQIDPEYTETUCNF-UUVCVCPKDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Uridine 2'-monophosphate" RELATED [ChemIDplus:] synonym: "Uridine 2'-phosphate" EXACT [KEGG COMPOUND:] xref: Beilstein:50670 "Beilstein Registry Number" xref: ChemIDplus:131-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C03031 "KEGG COMPOUND" xref: PDBeChem:U2P "PDBeChem" is_a: CHEBI:27237 ! uridine phosphate is_a: CHEBI:37651 ! pyrimidine ribonucleoside 2'-monophosphate [Term] id: CHEBI:28071 name: (indol-3-ylacetyl)-myo-inositol 3-L-arabinoside alt_id: CHEBI:14441 alt_id: CHEBI:14442 alt_id: CHEBI:19426 alt_id: CHEBI:24818 alt_id: CHEBI:5911 def: "An arabinoside that has formula C21H27NO11." [] synonym: "(1S,2S,3R,4S,5S,6S)-4-(beta-L-arabinopyranosyloxy)-2,3,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15-,16-,17+,18+,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBVNENAKUTUHCM-JLJUYRCPBU" RELATED InChIKey [ChEBI:] synonym: "Indole-3-ylacetyl-myo-inositol L-arabinoside" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04611 "KEGG COMPOUND" is_a: CHEBI:22601 ! arabinoside is_a: CHEBI:24821 ! indolyl carbohydrate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:28072 name: guanosine 3'-monophosphate alt_id: CHEBI:24447 alt_id: CHEBI:39948 alt_id: CHEBI:42888 alt_id: CHEBI:5567 def: "A guanosine 3'-phosphate compound with a monophosphate group at the 3'-position." [] synonym: "3'-GMP" RELATED [KEGG COMPOUND:] synonym: "3'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Guanylic acid" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gp" RELATED [KEGG COMPOUND:] synonym: "Guanosine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "GUANOSINE-3'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "Guo-3'-P" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19-20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDPUTNZENXVHJC-RRSMAADQDC" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:59480 "Beilstein Registry Number" xref: ChemIDplus:117-68-0 "CAS Registry Number" xref: Gmelin:909702 "Gmelin Registry Number" xref: KEGG COMPOUND:C06193 "KEGG COMPOUND" xref: PDBeChem:3GP "PDBeChem" is_a: CHEBI:37020 ! purine ribonucleoside 3'-monophosphate is_a: CHEBI:37120 ! guanosine 3'-phosphate [Term] id: CHEBI:28073 name: chromium atom alt_id: CHEBI:23235 alt_id: CHEBI:3678 def: "A chromium group element atom that has formula Cr." [] synonym: "24Cr" RELATED [IUPAC:] synonym: "[Cr]" RELATED SMILES [ChEBI:] synonym: "Chrom" RELATED [ChemIDplus:] synonym: "chrome" RELATED [ChEBI:] synonym: "chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium" RELATED [ChEBI:] synonym: "Chromium" RELATED [KEGG COMPOUND:] synonym: "Cr" RELATED [IUPAC:] synonym: "Cr" RELATED [KEGG COMPOUND:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "cromo" RELATED [ChEBI:] synonym: "InChI=1/Cr" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAMTAEIAYCRO-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-47-3 "CAS Registry Number" xref: KEGG COMPOUND:7440-47-3 "CAS Registry Number" xref: KEGG COMPOUND:C06268 "KEGG COMPOUND" xref: WebElements:Cr "WebElements" is_a: CHEBI:33350 ! chromium group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:28074 name: 3',5'-cyclic dAMP alt_id: CHEBI:1329 alt_id: CHEBI:19831 def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O5P." [] synonym: "2'-deoxy cyclic AMP" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyadenosine cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "3',5'-Cyclic dAMP" EXACT [KEGG COMPOUND:] synonym: "3',5'-cyclic deoxyadenylic acid" RELATED [ChemIDplus:] synonym: "3',5'-cyclic-2'-dAMP" RELATED [ChemIDplus:] synonym: "C10H12N5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1/f/h16H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MKMZAENVDZADSW-KCAXCPBODL" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1" RELATED SMILES [ChEBI:] xref: Beilstein:627988 "Beilstein Registry Number" xref: ChemIDplus:1157-33-1 "CAS Registry Number" xref: KEGG COMPOUND:C00968 "KEGG COMPOUND" is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide [Term] id: CHEBI:28075 name: 2-amino-2-methylbutanoic acid alt_id: CHEBI:19445 alt_id: CHEBI:992 is_a: CHEBI:22918 ! branched chain amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:28077 name: rifampicin alt_id: CHEBI:26577 alt_id: CHEBI:45308 alt_id: CHEBI:465189 alt_id: CHEBI:8858 def: "A N-iminopiperazine that has formula C43H58N4O12." [] synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV" RELATED [ChemIDplus:] synonym: "C43H58N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(C)CC1)c(O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=JQXXHWHPUNPDRT-SUOBQDSDDO" RELATED InChIKey [ChEBI:] synonym: "RFP" RELATED [DrugBank:] synonym: "rifampicin" RELATED INN [KEGG DRUG:] synonym: "Rifampicin" EXACT [KEGG COMPOUND:] synonym: "rifampicina" RELATED INN [DrugBank:] synonym: "rifampicinum" RELATED INN [DrugBank:] synonym: "Rifampin" RELATED [KEGG COMPOUND:] xref: Beilstein:5723476 "Beilstein Registry Number" xref: ChemIDplus:13292-46-1 "CAS Registry Number" xref: DrugBank:DB01045 "DrugBank" xref: KEGG COMPOUND:13292-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C06688 "KEGG COMPOUND" xref: KEGG DRUG:D00211 "KEGG DRUG" xref: Patent:NL6509961 "Patent" xref: Patent:US3342810 "Patent" xref: PDBeChem:RFP "PDBeChem" is_a: CHEBI:26580 ! rifamycin is_a: CHEBI:46847 ! N-iminopiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:37416 ! RNA polymerase inhibitor [Term] id: CHEBI:28078 name: 4-chlorophenol alt_id: CHEBI:1807 alt_id: CHEBI:190216 alt_id: CHEBI:20340 def: "Phenol substituted at the pare position by a chlorine atom." [] synonym: "4-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "p-chlorophenol" RELATED [ChEBI:] synonym: "p-Chlorophenol" RELATED [KEGG COMPOUND:] synonym: "Parachlorophenol" RELATED [KEGG COMPOUND:] xref: Beilstein:507004 "Beilstein Registry Number" xref: ChemIDplus:106-48-9 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: Gmelin:2902 "Gmelin Registry Number" xref: KEGG COMPOUND:106-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C02124 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-48-9 "CAS Registry Number" xref: UM-BBD:c0295 "UM-BBD compID" is_a: CHEBI:38857 ! monochlorophenol [Term] id: CHEBI:28079 name: beta-L-arabinoside alt_id: CHEBI:10422 alt_id: CHEBI:22818 synonym: "beta-L-Arabinoside" EXACT [KEGG COMPOUND:] synonym: "beta-L-arabinosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C02761 "KEGG COMPOUND" is_a: CHEBI:22601 ! arabinoside [Term] id: CHEBI:28080 name: (2Z,4E)-2-hydroxymuconate(2-) alt_id: CHEBI:1167 alt_id: CHEBI:19652 def: "A hexadienedioate compound having a 2-hydroxy substituent." [] synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymuconate" RELATED [KEGG COMPOUND:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-/fC6H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEBGTMCZIGUTK-OXNXHVNLDL" RELATED InChIKey [ChEBI:] synonym: "O\\C(=C/C=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4310322 "Beilstein Registry Number" xref: KEGG COMPOUND:133191-11-4 "CAS Registry Number" xref: KEGG COMPOUND:C02501 "KEGG COMPOUND" is_a: CHEBI:24552 ! hexadienedioate relationship: has_functional_parent CHEBI:36157 ! muconate relationship: is_conjugate_base_of CHEBI:53146 ! (2Z,4E)-2-hydroxymuconic acid [Term] id: CHEBI:28081 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine alt_id: CHEBI:22127 alt_id: CHEBI:9834 is_a: CHEBI:35257 ! UDP-glycopeptide [Term] id: CHEBI:28082 name: 5alpha-cholestane-3beta,5,6beta-triol alt_id: CHEBI:1717 alt_id: CHEBI:20241 def: "A 5alpha-hydroxy steroid that has formula C27H48O3." [] synonym: "3beta,5alpha,6beta-Cholestanetriol" RELATED [KEGG COMPOUND:] synonym: "3beta,5alpha,6beta-Trihydroxycholestane" RELATED [ChemIDplus:] synonym: "5alpha-cholestane-3beta,5,6beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholestane-3-beta,5-alpha,6-beta-triol" RELATED [ChemIDplus:] synonym: "Cholestane-3beta-5alpha,6beta-triol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMMFNKXZULYSOQ-RUXQDQFYBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2221527 "Beilstein Registry Number" xref: ChemIDplus:1253-84-5 "CAS Registry Number" xref: KEGG COMPOUND:1253-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C05425 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010052 "LIPID MAPS instance" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36851 ! 6beta-hydroxy steroid is_a: CHEBI:38194 ! 5alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:28084 name: 3-(carbamoyloxymethyl)cephalosporin alt_id: CHEBI:1462 alt_id: CHEBI:19970 synonym: "3-(carbamoyloxymethyl)cephalosporins" RELATED [ChEBI:] synonym: "3-Carbamoyloxymethylcephem" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03674 "KEGG COMPOUND" is_a: CHEBI:23066 ! cephalosporin [Term] id: CHEBI:28085 name: beta-mannobiose alt_id: CHEBI:43994 alt_id: CHEBI:6687 def: "A mannobiose that has formula C12H22O11." [] synonym: "4-O-beta-D-mannopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-PZPXDAEZBS" RELATED InChIKey [ChEBI:] synonym: "MANNOBIOSE" RELATED [PDBeChem:] synonym: "Mannobiose" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:90836 "Beilstein Registry Number" xref: KEGG COMPOUND:C01728 "KEGG COMPOUND" xref: PDBeChem:MAB "PDBeChem" is_a: CHEBI:25164 ! mannobiose [Term] id: CHEBI:28086 name: gossypetin 8-rhamnoside alt_id: CHEBI:24425 alt_id: CHEBI:5524 def: "A rhamnoside that has formula C21H20O12." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](Oc2c(O)ccc3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Gossypetin 8-rhamnoside" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H20O11/c1-7-13(25)15(27)17(29)21(30-7)32-20-11(23)5-3-9-14(26)16(28)18(31-19(9)20)8-2-4-10(22)12(24)6-8/h2-7,13,15,17,21-25,27-29H,1H3/t7-,13-,15+,17+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWSUQNDJEIHNSG-LCAKQTEZBK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:94516-28-6 "CAS Registry Number" xref: KEGG COMPOUND:C10050 "KEGG COMPOUND" is_a: CHEBI:26547 ! rhamnoside relationship: has_functional_parent CHEBI:16400 ! gossypetin [Term] id: CHEBI:28087 name: glycogen alt_id: CHEBI:24379 alt_id: CHEBI:5466 def: "A polydisperse, highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage, joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some cumulative alpha(1->6) links also may occur. The branches in glycogen typically contain 8 to 12 glucose residues." [] synonym: "animal starch" RELATED [ChemIDplus:] synonym: "Glycogen" EXACT [KEGG COMPOUND:] synonym: "liver starch" RELATED [ChemIDplus:] xref: ChemIDplus:9005-79-2 "CAS Registry Number" xref: KEGG COMPOUND:9005-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C00182 "KEGG COMPOUND" is_a: CHEBI:24384 ! glycogens [Term] id: CHEBI:28088 name: genistein alt_id: CHEBI:102658 alt_id: CHEBI:24204 alt_id: CHEBI:42763 alt_id: CHEBI:5302 def: "A phytoestrogenic isoflavone with antioxidant properties." [] synonym: "4',5,7-trihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "5,7,4'-Trihydroxyisoflavone" RELATED [KEGG COMPOUND:] synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GENISTEIN" EXACT [PDBeChem:] synonym: "Genistein" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZBJGXHYKVUXJN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "Prunetol" RELATED BRAND_NAME [DrugBank:] synonym: "Sophoricol" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:263823 "Beilstein Registry Number" xref: ChemIDplus:446-72-0 "CAS Registry Number" xref: CiteXplore:10741415 "PubMed citation" xref: DrugBank:DB01645 "DrugBank" xref: KEGG COMPOUND:446-72-0 "CAS Registry Number" xref: KEGG COMPOUND:C06563 "KEGG COMPOUND" xref: PDBeChem:GEN "PDBeChem" is_a: CHEBI:38755 ! hydroxyisoflavone relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor relationship: has_role CHEBI:50750 ! topoisomerase II inhibitor [Term] id: CHEBI:28089 name: N-hydroxy-L-tyrosine alt_id: CHEBI:12512 alt_id: CHEBI:12602 alt_id: CHEBI:21737 alt_id: CHEBI:7297 def: "A N-hydroxy amino acid that has formula C9H11NO4." [] synonym: "(2S)-2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNIUEVQJABPUIJ-QAXLLPJCDT" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Hydroxy-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "ON[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:64448-49-3 "CAS Registry Number" xref: KEGG COMPOUND:C03004 "KEGG COMPOUND" is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:50760 ! N-hydroxy amino acid relationship: is_conjugate_acid_of CHEBI:58547 ! N-hydroxy-L-tyrosinate [Term] id: CHEBI:28090 name: 6-hydroxycyanidin alt_id: CHEBI:20723 alt_id: CHEBI:2188 is_a: CHEBI:16366 ! anthocyanidin cation relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) [Term] id: CHEBI:28091 name: 1-Hydroxy-2-naphthaldehyde alt_id: CHEBI:19048 alt_id: CHEBI:633 is_a: CHEBI:25468 ! naphthaldehydes [Term] id: CHEBI:28092 name: gamma-Glutamyl-beta-aminopropiononitrile alt_id: CHEBI:10564 alt_id: CHEBI:24192 relationship: has_functional_parent CHEBI:27413 ! beta-aminopropionitrile [Term] id: CHEBI:28093 name: borneol alt_id: CHEBI:22913 alt_id: CHEBI:3150 def: "A bornane monoterpenoid that has formula C10H18O." [] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Borneo camphor" RELATED [NIST Chemistry WebBook:] synonym: "Borneol" EXACT [KEGG COMPOUND:] synonym: "bornyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)C(O)C2" RELATED SMILES [ChEBI:] synonym: "endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "endo-2-bornanol" RELATED [NIST Chemistry WebBook:] synonym: "endo-2-camphanol" RELATED [NIST Chemistry WebBook:] synonym: "endo-2-hydroxycamphane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGKSKDOIYIVQL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Sumatra camphor" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1903042 "Beilstein Registry Number" xref: ChemIDplus:507-70-0 "CAS Registry Number" xref: Gmelin:185292 "Gmelin Registry Number" xref: KEGG COMPOUND:507-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C01411 "KEGG COMPOUND" xref: NIST Chemistry WebBook:507-70-0 "CAS Registry Number" is_a: CHEBI:22912 ! bornane monoterpenoid relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:28094 name: 2,2,2-trichloroethanol alt_id: CHEBI:27098 alt_id: CHEBI:291229 alt_id: CHEBI:9685 def: "A chloroethanol that has formula C2H3Cl3O." [] synonym: "2,2,2-trichloro-1-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,2-Trichloroethanol" EXACT [KEGG COMPOUND:] synonym: "C2H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KPWDGTGXUYRARH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "OCC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "Trichloroethanol" RELATED [KEGG COMPOUND:] xref: Beilstein:1697495 "Beilstein Registry Number" xref: ChEBI:c0015 "UM-BBD compID" xref: ChemIDplus:115-20-8 "CAS Registry Number" xref: Gmelin:2407 "Gmelin Registry Number" xref: KEGG COMPOUND:115-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C07490 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-20-8 "CAS Registry Number" is_a: CHEBI:23141 ! chloroethanol [Term] id: CHEBI:28095 name: 2-amino-3-oxoadipic acid alt_id: CHEBI:19449 alt_id: CHEBI:997 def: "A 1,6-dicarboxylic acid compound having an amino substituent at the 2-position and an oxo substituent at the 3-position." [] synonym: "2-amino-3-oxo-hexanedioic acid" RELATED [LIPID MAPS:] synonym: "2-Amino-3-oxoadipate" RELATED [KEGG COMPOUND:] synonym: "2-amino-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-oxohexanedioic acid" RELATED [KEGG COMPOUND:] synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXWZRYKURKEOSO-FLKJISBTCN" RELATED InChIKey [ChEBI:] synonym: "NC(C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05520 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01100036 "LIPID MAPS instance" is_a: CHEBI:36145 ! oxo dicarboxylic acid is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:30832 ! adipic acid [Term] id: CHEBI:28096 name: S-methyl-5-thio-D-ribulose 1-phosphate alt_id: CHEBI:12768 alt_id: CHEBI:20615 alt_id: CHEBI:2100 alt_id: CHEBI:44141 def: "A deoxyribulose phosphate that has formula C6H13O7PS." [] synonym: "5-S-methyl-1-O-phosphono-5-thio-D-ribulose" RELATED [IUPAC:] synonym: "5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE" RELATED [PDBeChem:] synonym: "5-S-methyl-5-thio-D-erythro-pent-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-S-methyl-5-thio-D-ribulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNSJRYUMVMWNMC-YMGWQDIMDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04582 "KEGG COMPOUND" xref: PDBeChem:MRU "PDBeChem" is_a: CHEBI:23638 ! deoxyribulose phosphate relationship: has_functional_parent CHEBI:17173 ! D-ribulose relationship: is_conjugate_acid_of CHEBI:58548 ! S-methyl-5-thio-D-ribulose 1-phosphate(2-) [Term] id: CHEBI:28097 name: chlorobenzene alt_id: CHEBI:116606 alt_id: CHEBI:23131 alt_id: CHEBI:3623 def: "A member of the chlorobenzenes that has formula C6H5Cl." [] synonym: "Benzene chloride" RELATED [KEGG COMPOUND:] synonym: "C6H5Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorobenzene" EXACT [KEGG COMPOUND:] synonym: "Clc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVPPADPHJFYWMZ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Monochlorobenzene" RELATED [KEGG COMPOUND:] synonym: "PhCl" RELATED [ChEBI:] synonym: "Phenyl chloride" RELATED [KEGG COMPOUND:] xref: Beilstein:605632 "Beilstein Registry Number" xref: ChEBI:c0105 "UM-BBD compID" xref: ChemIDplus:108-90-7 "CAS Registry Number" xref: Gmelin:26704 "Gmelin Registry Number" xref: KEGG COMPOUND:108-90-7 "CAS Registry Number" xref: KEGG COMPOUND:C06990 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-90-7 "CAS Registry Number" is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:28098 name: kanamycin B alt_id: CHEBI:124081 alt_id: CHEBI:14489 alt_id: CHEBI:148925 alt_id: CHEBI:214140 alt_id: CHEBI:24948 alt_id: CHEBI:24949 alt_id: CHEBI:406536 alt_id: CHEBI:415167 alt_id: CHEBI:425238 alt_id: CHEBI:464263 alt_id: CHEBI:608681 alt_id: CHEBI:6107 def: "A kanamycin that has formula C18H37N5O10." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-amino-2'-deoxykanamycin" RELATED [ChemIDplus:] synonym: "Bekanamycin" RELATED [KEGG COMPOUND:] synonym: "C18H37N5O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKKLOUVUUNMCJE-FQSMHNGLBM" RELATED InChIKey [ChEBI:] synonym: "Kanamycin B" EXACT [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Nebramycin factor 5" RELATED [KEGG COMPOUND:] synonym: "Nebramycin V" RELATED [ChemIDplus:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] xref: Beilstein:61646 "Beilstein Registry Number" xref: ChemIDplus:4696-76-8 "CAS Registry Number" xref: KEGG COMPOUND:4696-76-8 "CAS Registry Number" xref: KEGG COMPOUND:C00825 "KEGG COMPOUND" is_a: CHEBI:24951 ! kanamycins relationship: is_conjugate_base_of CHEBI:58549 ! kanamycin B(5+) [Term] id: CHEBI:28099 name: prostaglandin B2 alt_id: CHEBI:26317 alt_id: CHEBI:8507 def: "A prostaglandins B that has formula C20H30O4." [] synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=C(C\\C=C/CCCC(O)=O)C(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRFXRIUZNKLRHM-OEBAXYBJDK" RELATED InChIKey [ChEBI:] synonym: "PGB2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin B2" EXACT [KEGG COMPOUND:] xref: ChemIDplus:13367-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C05954 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010018 "LIPID MAPS instance" is_a: CHEBI:26335 ! prostaglandins B [Term] id: CHEBI:28100 name: (1->3)-alpha-D-glucan alt_id: CHEBI:18909 alt_id: CHEBI:523 is_a: CHEBI:22385 ! alpha-D-glucan [Term] id: CHEBI:28101 name: N(1),N(12)-diacetylspermine alt_id: CHEBI:21796 alt_id: CHEBI:7353 def: "An acetylspermine that has formula C14H30N4O2." [] synonym: "C14H30N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCNCCCCNCCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "DASpm" RELATED [ChEBI:] synonym: "InChI=1/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDTUDWGJMBVEP-JLGFQASFCO" RELATED InChIKey [ChEBI:] synonym: "N,N'-[butane-1,4-diylbis(iminopropane-3,1-diyl)]diacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N1,N12-Diacetylspermine" RELATED [KEGG COMPOUND:] xref: Beilstein:11213521 "Beilstein Registry Number" xref: KEGG COMPOUND:C03413 "KEGG COMPOUND" is_a: CHEBI:22205 ! acetylspermine relationship: is_conjugate_base_of CHEBI:58550 ! N(1),N(12)-diacetylsperminium(2+) [Term] id: CHEBI:28102 name: amylose alt_id: CHEBI:22539 alt_id: CHEBI:2694 def: "A glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage." [] synonym: "(1->4)-alpha-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Amylose" EXACT [KEGG COMPOUND:] synonym: "Amylose chain" RELATED [KEGG COMPOUND:] xref: ChemIDplus:9005-82-7 "CAS Registry Number" xref: KEGG COMPOUND:9005-82-7 "CAS Registry Number" xref: KEGG COMPOUND:C00718 "KEGG COMPOUND" is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:28103 name: pinobanksin alt_id: CHEBI:26136 alt_id: CHEBI:8219 is_a: CHEBI:38739 ! trihydroxyflavanone [Term] id: CHEBI:28104 name: 1-methylimidazole-4-acetaldehyde alt_id: CHEBI:1605 alt_id: CHEBI:19063 alt_id: CHEBI:20135 alt_id: CHEBI:644 def: "An imidazolylacetaldehyde that has formula C6H8N2O." [] synonym: "(1-methyl-1H-imidazol-4-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylimidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc(CC=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GCQHUBANENYTLB-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Methylimidazole acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Methylimidazoleacetaldehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:19639-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C05827 "KEGG COMPOUND" is_a: CHEBI:24779 ! imidazolylacetaldehyde [Term] id: CHEBI:28105 name: 4-chlorobenzaldehyde alt_id: CHEBI:1802 alt_id: CHEBI:20332 is_a: CHEBI:22698 ! benzaldehydes is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:281056 name: loracarbef anion def: "The conjugate base of loracarbef." [] synonym: "(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15ClN3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1/fC16H15ClN3O4/h19H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAPHQRWPEGVNBT-OTHQJLCODT" RELATED InChIKey [ChEBI:] synonym: "loracarbef" RELATED [ChEBI:] synonym: "N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:55504 ! carbacephem relationship: is_conjugate_base_of CHEBI:47544 ! loracarbef [Term] id: CHEBI:28106 name: Isobavachalcone alt_id: CHEBI:24881 alt_id: CHEBI:5984 is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:28107 name: 2-hydroxy-2-isopropylbutanedioate alt_id: CHEBI:1115 alt_id: CHEBI:19595 relationship: has_functional_parent CHEBI:30031 ! succinate(2-) [Term] id: CHEBI:28109 name: proline 2-naphthylamide alt_id: CHEBI:26275 alt_id: CHEBI:8457 is_a: CHEBI:22475 ! amino acid amide [Term] id: CHEBI:28110 name: N-acetyl-D-mannosaminolactone alt_id: CHEBI:21540 alt_id: CHEBI:7143 def: "A N-acyl-D-mannosaminolactone that has formula C8H13NO6." [] synonym: "2-acetamido-2-deoxy-D-mannono-1,5-lactone" RELATED [IUPAC:] synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NELQYZRSPDCGRQ-ASRPAWPPDZ" RELATED InChIKey [ChEBI:] synonym: "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-mannosaminolactone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03776 "KEGG COMPOUND" is_a: CHEBI:17970 ! N-acyl-D-mannosaminolactone relationship: has_functional_parent CHEBI:21056 ! 2-amino-2-deoxy-D-mannonic acid [Term] id: CHEBI:28111 name: (4-hydroxy-3-methoxyphenyl)acetaldehyde alt_id: CHEBI:1574 alt_id: CHEBI:20107 def: "A phenylacetaldehyde that has formula C9H10O3." [] synonym: "(4-hydroxy-3-methoxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methoxy-4-hydroxyphenylacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-methoxybenzeneacetaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)Cc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "HMPAL" RELATED [ChemIDplus:] synonym: "homovanillin" RELATED [ChemIDplus:] synonym: "InChI=1/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GOQGGGANVKPMNH-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1950767 "Beilstein Registry Number" xref: ChemIDplus:5703-24-2 "CAS Registry Number" xref: KEGG COMPOUND:C05581 "KEGG COMPOUND" xref: NIST Chemistry WebBook:5703-24-2 "CAS Registry Number" is_a: CHEBI:25973 ! phenylacetaldehydes [Term] id: CHEBI:28112 name: nickel alt_id: CHEBI:25515 alt_id: CHEBI:7552 def: "Chemical element with relative atomic number 28." [] synonym: "28Ni" RELATED [IUPAC:] synonym: "[Ni]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni" RELATED InChI [ChEBI:] synonym: "InChIKey=PXHVJJICTQNCMI-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Ni" RELATED [IUPAC:] synonym: "Ni" RELATED FORMULA [KEGG COMPOUND:] synonym: "nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel" EXACT [KEGG COMPOUND:] synonym: "niquel" RELATED [ChEBI:] synonym: "Raney alloy" RELATED [ChemIDplus:] xref: ChemIDplus:7440-02-0 "CAS Registry Number" xref: CiteXplore:12756270 "PubMed citation" xref: CiteXplore:14634084 "PubMed citation" xref: CiteXplore:14734778 "PubMed citation" xref: CiteXplore:9886425 "PubMed citation" xref: Gmelin:16229 "Gmelin Registry Number" xref: KEGG COMPOUND:7440-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C00291 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7440-02-0 "CAS Registry Number" xref: WebElements:Ni "WebElements" is_a: CHEBI:33362 ! nickel group element atom relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:28113 name: 24,25-dihydrolanosterol alt_id: CHEBI:1303 alt_id: CHEBI:19807 synonym: "24,25-Dihydrolanosterol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZYKEVPFYHDOH-BQNIITSRBC" RELATED InChIKey [ChEBI:] synonym: "lanost-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2224904 "Beilstein Registry Number" xref: KEGG COMPOUND:C05109 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010087 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:16521 ! lanosterol [Term] id: CHEBI:28115 name: methylcobalamin alt_id: CHEBI:25291 alt_id: CHEBI:48831 alt_id: CHEBI:6869 def: "A cobalamin that has formula C63H91CoN13O14P." [] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]457(C)[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C63H91CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "CO-METHYLCOBALAMIN" RELATED [PDBeChem:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.CH3.Co/h69H,63-68H2;;/q-2;;m/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAOQJHGJIMJQJ-SFHKGODFDL" RELATED InChIKey [ChEBI:] synonym: "MeCbl" RELATED [CBN:] synonym: "mecobalamin" RELATED [ChEBI:] synonym: "methylcobalamin" EXACT [CBN:] synonym: "Methylcobalamin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:13422-55-4 "CAS Registry Number" xref: COMe:MOL000085 "COMe" xref: Gmelin:124528 "Gmelin Registry Number" xref: KEGG COMPOUND:C06453 "KEGG COMPOUND" xref: PDBeChem:COB "PDBeChem" is_a: CHEBI:23334 ! cobalamins [Term] id: CHEBI:28116 name: 5-guanidino-2-oxopentanoic acid alt_id: CHEBI:1249 alt_id: CHEBI:19740 alt_id: CHEBI:2060 def: "2-Oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group." [] synonym: "2-Oxo-5-guanidino-pentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-guanidinopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-5-guanidinovaleric acid" RELATED [ChemIDplus:] synonym: "5-((aminoiminomethyl)amino)-2-oxopentanoic acid" RELATED [ChemIDplus:] synonym: "5-carbamimidamido-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Guanidino-2-oxo-pentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Guanidino-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "alpha-keto-delta-guanidinovaleric acid" RELATED [ChemIDplus:] synonym: "C6H11N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h7,9,11H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHXJXXVVHMET-MKMUOXLBCJ" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1778170 "Beilstein Registry Number" xref: ChemIDplus:3715-10-4 "CAS Registry Number" xref: KEGG COMPOUND:C03771 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:18253 ! 5-guanidino-2-oxopentanoate relationship: is_tautomer_of CHEBI:58489 ! 5-guanidino-2-oxopentanoic acid zwitterion [Term] id: CHEBI:28117 name: (+)-catechin 7-O-beta-D-xyloside alt_id: CHEBI:23052 alt_id: CHEBI:3466 def: "A beta-D-xyloside that has formula C20H22O10." [] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Catechin 7-O-beta-D-xyloside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQKKDJWFQBNZBJ-MLYGIHNMBB" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:65597-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C09617 "KEGG COMPOUND" is_a: CHEBI:27926 ! beta-D-xyloside relationship: has_functional_parent CHEBI:15600 ! (+)-catechin [Term] id: CHEBI:28118 name: muramic acid alt_id: CHEBI:25431 synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucose" RELATED [JCBN:] synonym: "2-amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" RELATED [ChEBI:] synonym: "3-O-alpha-carboxyethyl-D-glucosamine" RELATED [ChEBI:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "Mur" RELATED [JCBN:] synonym: "muramic acid" EXACT [JCBN:] synonym: "Muraminsaeure" RELATED [ChEBI:] is_a: CHEBI:25432 ! muramic acids relationship: has_functional_parent CHEBI:17315 ! D-glucosamine relationship: is_conjugate_acid_of CHEBI:33986 ! muramate [Term] id: CHEBI:28119 name: 2,3,7,8-tetrachlorodibenzodioxine alt_id: CHEBI:143756 alt_id: CHEBI:19302 alt_id: CHEBI:869 def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." [] synonym: "2,3,7,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "2,3,7,8-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "2,3,7,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl" RELATED SMILES [ChEBI:] synonym: "Dioxin" RELATED [ChemIDplus:] synonym: "dioxine" RELATED [ChemIDplus:] synonym: "InChI=1/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGUFODBRKLSHSI-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "TCDD" RELATED [KEGG COMPOUND:] synonym: "Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "tetradioxin" RELATED [NIST Chemistry WebBook:] xref: Beilstein:271116 "Beilstein Registry Number" xref: ChemIDplus:1746-01-6 "CAS Registry Number" xref: Gmelin:366537 "Gmelin Registry Number" xref: KEGG COMPOUND:1746-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C07557 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1746-01-6 "CAS Registry Number" is_a: CHEBI:36682 ! polychlorinated dibenzodioxine [Term] id: CHEBI:28120 name: L-fructose alt_id: CHEBI:21290 alt_id: CHEBI:6216 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-arabino-hexulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "L-Fru" RELATED [JCBN:] synonym: "L-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fructose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:7776-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C01719 "KEGG COMPOUND" is_a: CHEBI:28757 ! fructose [Term] id: CHEBI:28121 name: harmine alt_id: CHEBI:24477 alt_id: CHEBI:5624 relationship: has_parent_hydride CHEBI:5623 ! harman [Term] id: CHEBI:28122 name: p-cumic acid alt_id: CHEBI:10621 alt_id: CHEBI:23411 alt_id: CHEBI:287572 def: "A cumic acid that has formula C10H12O2." [] synonym: "4-(1-Methylethyl)benzoic acid" RELATED [ChemIDplus:] synonym: "4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Isopropylbenzoic acid" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Cumic acid" RELATED [ChemIDplus:] synonym: "Cuminic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKMXAIVXVKGGFM-WXRBYKJCCY" RELATED InChIKey [ChEBI:] synonym: "p-Isopropylbenzoic acid" RELATED [ChemIDplus:] xref: Beilstein:1907514 "Beilstein Registry Number" xref: ChemIDplus:536-66-3 "CAS Registry Number" xref: KEGG COMPOUND:536-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C06578 "KEGG COMPOUND" xref: NIST Chemistry WebBook:536-66-3 "CAS Registry Number" is_a: CHEBI:23412 ! cumic acid relationship: is_conjugate_acid_of CHEBI:25822 ! p-cumate [Term] id: CHEBI:28123 name: diethanolamine alt_id: CHEBI:23706 alt_id: CHEBI:295479 alt_id: CHEBI:4519 def: "An ethanolamine that has formula C4H11NO2." [] synonym: "2,2'-iminodiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "diethanolamine" EXACT [IUPAC:] synonym: "Diethanolamine" EXACT [KEGG COMPOUND:] synonym: "H2dea" RELATED [IUPAC:] synonym: "InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBCBWPMODOFKDW-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "OCCNCCO" RELATED SMILES [ChEBI:] xref: ChEBI:c0589 "UM-BBD compID" xref: KEGG COMPOUND:111-42-2 "CAS Registry Number" xref: KEGG COMPOUND:C06772 "KEGG COMPOUND" is_a: CHEBI:23981 ! ethanolamines [Term] id: CHEBI:28124 name: 4,4'-Methylene-bis-(2-chloroaniline) alt_id: CHEBI:1741 alt_id: CHEBI:20264 is_a: CHEBI:23130 ! chloroaniline [Term] id: CHEBI:28125 name: all-cis-docosa-4,7,10,13,16,19-hexaenoic acid alt_id: CHEBI:23857 alt_id: CHEBI:402932 alt_id: CHEBI:43162 alt_id: CHEBI:4673 def: "A docosahexaenoic acid that has formula C22H32O2." [] synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid" RELATED [KEGG COMPOUND:] synonym: "4,7,10,13,16,19-Docosahexaenoic acid" RELATED [KEGG COMPOUND:] synonym: "4,7,10,13,16,19-docosahexaenoic acid" RELATED [ChEBI:] synonym: "C22H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Doconexent" RELATED [ChemIDplus:] synonym: "DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID" RELATED [PDBeChem:] synonym: "Docosahexaenoic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBMBGCFOFBJSGT-YALXRAKKDU" RELATED InChIKey [ChEBI:] xref: Beilstein:1715505 "Beilstein Registry Number" xref: ChemIDplus:6217-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C06429 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030185 "LIPID MAPS instance" xref: PDBeChem:HXA "PDBeChem" is_a: CHEBI:25681 ! omega-3 fatty acid is_a: CHEBI:36005 ! docosahexaenoic acid [Term] id: CHEBI:28126 name: 5,6,7-trimethoxycoumarin alt_id: CHEBI:1993 alt_id: CHEBI:20508 is_a: CHEBI:23403 ! coumarins [Term] id: CHEBI:28128 name: 3,5-dibromo-4-hydroxyphenylpyruvic acid alt_id: CHEBI:1397 alt_id: CHEBI:19899 synonym: "3,5-Dibromo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(3,5-dibromo-4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJXFZTOQSMPMRY-YHMJCDSICC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2654920 "Beilstein Registry Number" xref: KEGG COMPOUND:C04285 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:19391 ! 2,6-dibromophenol relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:28129 name: all-trans-phytofluene alt_id: CHEBI:8192 def: "A phytofluene that has formula C40H62." [] synonym: "(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:] synonym: "7,7',8,8',11,12-hexahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "7,8,11,12,7',8'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H62" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSVTCFNLSGAMM-OUOOUFEBBK" RELATED InChIKey [ChEBI:] synonym: "Phytofluene" RELATED [KEGG COMPOUND:] xref: Beilstein:1730155 "Beilstein Registry Number" xref: ChemIDplus:540-05-6 "CAS Registry Number" xref: KEGG COMPOUND:C05414 "KEGG COMPOUND" is_a: CHEBI:26120 ! phytofluene [Term] id: CHEBI:28130 name: 13,14-dihydro-Delta(12)-prostaglandin J2 alt_id: CHEBI:10537 alt_id: CHEBI:23604 alt_id: CHEBI:607728 synonym: "(5Z,12E,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin D2" RELATED [ChemIDplus:] synonym: "9-Deoxy-delta(9), delta(12)-13,14-dihydroprostaglandin D2" RELATED [ChemIDplus:] synonym: "9-Deoxy-delta(9,12)-13,14-dihydro PGD2" RELATED [ChemIDplus:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)C\\C=C1/[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "Dddd-PGD2" RELATED [ChemIDplus:] synonym: "delta(12)-PGJ2" RELATED [ChemIDplus:] synonym: "delta-12-PGJ2" RELATED [LIPID MAPS:] synonym: "delta-12-PGJ2" RELATED [KEGG COMPOUND:] synonym: "delta-12-Prostaglandin J2" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXFWOHFPFBNEJ-VVBKFOBYDV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:87893-54-7 "CAS Registry Number" xref: KEGG COMPOUND:87893-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C05958 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010020 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:27485 ! prostaglandin J2 relationship: has_role CHEBI:22587 ! antiviral agent relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:28131 name: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine alt_id: CHEBI:22096 alt_id: CHEBI:9808 def: "A UDP-amino sugar that has formula C31H53N3O19P2." [] synonym: "C31H53N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1/f/h32-33,44,46H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZSJGZGYQDNRRX-PTFBKIAXDM" RELATED InChIKey [ChEBI:] synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04738 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:13497 ! UDP-glucosamine relationship: is_conjugate_acid_of CHEBI:58551 ! UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine(2-) [Term] id: CHEBI:28132 name: N-acetyl-D-glucosamine 6-sulfate alt_id: CHEBI:21522 alt_id: CHEBI:7128 is_a: CHEBI:37878 ! glucosamine sulfate relationship: has_functional_parent CHEBI:506227 ! N-acetyl-D-glucosamine [Term] id: CHEBI:28133 name: S-alkyl-L-cysteine S-oxide alt_id: CHEBI:13242 alt_id: CHEBI:22037 alt_id: CHEBI:8950 synonym: "C3H6NO3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "S-alkyl-L-cysteine S-oxide" EXACT [UniProt:] synonym: "S-Alkyl-L-cysteine S-oxide" EXACT [KEGG COMPOUND:] synonym: "S-alkyl-L-cysteine S-oxides" RELATED [ChEBI:] xref: KEGG COMPOUND:C03726 "KEGG COMPOUND" is_a: CHEBI:22063 ! S-oxide relationship: has_functional_parent CHEBI:47915 ! S-alkyl-L-cysteine [Term] id: CHEBI:28134 name: ammelide alt_id: CHEBI:19353 alt_id: CHEBI:912 def: "A dihydroxy-1,3,5-triazine that has formula C3H4N4O2." [] synonym: "2,4-Dihydroxy-6-amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "6-amino-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammelide" EXACT [KEGG COMPOUND:] synonym: "C3H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)/f/h8-9H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YSKUZVBSHIWEFK-DYUMPDCECB" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:607754 "Beilstein Registry Number" xref: ChemIDplus:645-93-2 "CAS Registry Number" xref: Gmelin:164827 "Gmelin Registry Number" xref: KEGG COMPOUND:645-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C08734 "KEGG COMPOUND" xref: NIST Chemistry WebBook:645-93-2 "CAS Registry Number" xref: UM-BBD:c0172 "UM-BBD compID" is_a: CHEBI:38169 ! monoamino-1,3,5-triazine is_a: CHEBI:38173 ! dihydroxy-1,3,5-triazine [Term] id: CHEBI:28135 name: ponasterone A alt_id: CHEBI:26210 alt_id: CHEBI:8331 def: "A 14alpha-hydroxy steroid that has formula C27H44O6." [] synonym: "(22R)-2beta,3beta,14,20,22-pentahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "25-Deoxycedysterone" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJYYBCXMCWDUAZ-JJJZTNILBL" RELATED InChIKey [ChEBI:] synonym: "Ponasterone A" EXACT [KEGG COMPOUND:] xref: Beilstein:2422988 "Beilstein Registry Number" xref: KEGG COMPOUND:13408-56-5 "CAS Registry Number" xref: KEGG COMPOUND:C08835 "KEGG COMPOUND" is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid [Term] id: CHEBI:28136 name: N-methyltryptamine alt_id: CHEBI:21774 alt_id: CHEBI:367852 alt_id: CHEBI:7326 def: "A tryptamine alkaloid that has formula C11H14N2." [] synonym: "2-(1H-indol-3-yl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-methylaminoethyl)indole" RELATED [ChemIDplus:] synonym: "C11H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NCIKQJBVUNUXLW-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N(omega)-methyltryptamine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "N-Methyltryptamine" EXACT [KEGG COMPOUND:] synonym: "N-monomethyltryptamine" RELATED [ChemIDplus:] xref: Beilstein:134134 "Beilstein Registry Number" xref: ChemIDplus:61-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C06213 "KEGG COMPOUND" xref: NIST Chemistry WebBook:61-49-4 "CAS Registry Number" is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:48274 ! tryptamine alkaloid relationship: has_functional_parent CHEBI:16765 ! tryptamine [Term] id: CHEBI:28137 name: D-glycero-D-manno-heptose 1-phosphate alt_id: CHEBI:21031 alt_id: CHEBI:4189 def: "An aldoheptose phosphate that has formula C7H15O10P." [] synonym: "1-O-phosphono-D-glycero-Dmanno-heptopyranose" RELATED [IUPAC:] synonym: "[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glycero-D-manno-Heptose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-glycero-Dmanno-heptopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=KMEJCSKJXSBBAN-OAWUAAHBDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07838 "KEGG COMPOUND" is_a: CHEBI:35157 ! aldoheptose phosphate [Term] id: CHEBI:28138 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:27200 alt_id: CHEBI:9870 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:28139 name: bis(4-chlorophenyl)acetate alt_id: CHEBI:22891 alt_id: CHEBI:3118 relationship: has_functional_parent CHEBI:30089 ! acetate [Term] id: CHEBI:28140 name: D-quinovose alt_id: CHEBI:20713 alt_id: CHEBI:2180 def: "A quinovose that has formula C6H12O5." [] synonym: "6-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Chinovose" RELATED [KEGG COMPOUND:] synonym: "D-Epifucose" RELATED [KEGG COMPOUND:] synonym: "D-Glucomethylose" RELATED [KEGG COMPOUND:] synonym: "D-Qui" RELATED [JCBN:] synonym: "D-Quinovose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-JGWLITMVBR" RELATED InChIKey [ChEBI:] synonym: "Isorhamnose" RELATED [KEGG COMPOUND:] synonym: "Isorhodeose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:7658-08-4 "CAS Registry Number" xref: KEGG COMPOUND:C02522 "KEGG COMPOUND" is_a: CHEBI:33980 ! quinovose [Term] id: CHEBI:28141 name: glycogen (amylose chain)n alt_id: CHEBI:24381 alt_id: CHEBI:5468 is_a: CHEBI:24384 ! glycogens [Term] id: CHEBI:28142 name: 2,2,2-trichloroethane-1,1-diol alt_id: CHEBI:23105 alt_id: CHEBI:3600 alt_id: CHEBI:553652 def: "An ethanediol that has formula C2H3Cl3O2." [] synonym: "1,1,1-trichloro-2,2-dihydroxyethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloro-1,1-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloroethane-1,1-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chloral hydrate" RELATED [KEGG COMPOUND:] synonym: "Chloralhydrat" RELATED [ChEBI:] synonym: "InChI=1/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNFNDJAIBTYOQL-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Noctec" RELATED [ChemIDplus:] synonym: "OC(O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "trichloroacetaldehyde hydrate" RELATED [ChemIDplus:] xref: ChemIDplus:1698497 "Beilstein Registry Number" xref: ChemIDplus:302-17-0 "CAS Registry Number" xref: Gmelin:101369 "Gmelin Registry Number" xref: KEGG COMPOUND:302-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C06899 "KEGG COMPOUND" xref: NIST Chemistry WebBook:302-17-0 "CAS Registry Number" xref: UM-BBD:c0011 "UM-BBD compID" is_a: CHEBI:23976 ! ethanediol is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:28143 name: digitalin alt_id: CHEBI:23725 alt_id: CHEBI:4546 alt_id: CHEBI:565357 synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Digitalin" EXACT [KEGG COMPOUND:] synonym: "Gitoxigenin 3-O-glucosyldigitaloside" RELATED [KEGG COMPOUND:] synonym: "Glucostrospeside" RELATED [ChemIDplus:] synonym: "InChI=1/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKNOLMVLQUPVMU-YMMLYESFBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:752-61-4 "CAS Registry Number" xref: KEGG COMPOUND:752-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C08862 "KEGG COMPOUND" is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_functional_parent CHEBI:38105 ! gitoxigenin [Term] id: CHEBI:28144 name: [alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)]-(1->4)-alpha-D-glucooligosaccharide alt_id: CHEBI:18948 alt_id: CHEBI:557 is_a: CHEBI:17593 ! (1->4)-alpha-D-glucooligosaccharide [Term] id: CHEBI:28145 name: dibenzofuran alt_id: CHEBI:116545 alt_id: CHEBI:23680 alt_id: CHEBI:4499 def: "A member of the dibenzofurans that has formula C12H8O." [] synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)oc1ccccc21" RELATED SMILES [ChEBI:] synonym: "DBF" RELATED [UM-BBD:] synonym: "dibenzo[b,d]furan" EXACT IUPAC_NAME [IUPAC:] synonym: "Dibenzofuran" EXACT [KEGG COMPOUND:] synonym: "Diphenylene oxide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXCDCPKCNAJMEE-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:121100 "Beilstein Registry Number" xref: ChemIDplus:132-64-9 "CAS Registry Number" xref: Gmelin:67825 "Gmelin Registry Number" xref: KEGG COMPOUND:132-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C07729 "KEGG COMPOUND" xref: NIST Chemistry WebBook:132-64-9 "CAS Registry Number" xref: UM-BBD:c0039 "UM-BBD compID" is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:28146 name: L-xylonate alt_id: CHEBI:21420 alt_id: CHEBI:33827 def: "A xylonate that has formula C5H9O6." [] synonym: "(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1/fC5H9O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-NJPSUGDQDX" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27345 ! xylonate relationship: is_conjugate_base_of CHEBI:48092 ! L-xylonic acid relationship: is_enantiomer_of CHEBI:17746 ! D-xylonate [Term] id: CHEBI:28147 name: N(2')-acetylgentamycin C1a alt_id: CHEBI:12627 alt_id: CHEBI:21804 alt_id: CHEBI:7360 def: "A N(2')-acetylgentamycin that has formula C21H41N5O8." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H41N5O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGSXXMFPPOROB-YSTWWQGKDK" RELATED InChIKey [ChEBI:] synonym: "N(2')-acetylgentamycin C1a" EXACT [ChEBI:] synonym: "N2'-Acetylgentamicin C1a" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03524 "KEGG COMPOUND" is_a: CHEBI:21805 ! N(2')-acetylgentamycin relationship: is_conjugate_base_of CHEBI:58552 ! N(2')-acetylgentamycin C1a(4+) [Term] id: CHEBI:28148 name: sodium stibogluconate alt_id: CHEBI:26716 alt_id: CHEBI:9181 def: "A D-gluconate adduct that has formula C12H35Na3H26Sb2." [] synonym: "Antimony (V) derivative of sodium gluconate" RELATED [ChemIDplus:] synonym: "Antimony sodium gluconate" RELATED [ChemIDplus:] synonym: "C12H17O17Sb2.9H2O.3Na" RELATED FORMULA [KEGG DRUG:] synonym: "C12H35Na3H26Sb2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/f2C6H8O7.3Na.9H2O.HO.2O.2Sb/h;;;;;;;;;;;;;;1h;;;;/q2*-4;3m;;;;;;;;;;-1;;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=YQDGWZZYGYKDLR-SUYVPPDHCU" RELATED InChIKey [ChEBI:] synonym: "Myostibin" RELATED [ChemIDplus:] synonym: "O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].OCC(O)C1O[Sb]2(O)(OC1C(O2)C([O-])=O)O[Sb]12([O-])OC(C(O)CO)C(O1)C(O2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Pentostam (TN)" RELATED [KEGG DRUG:] synonym: "Sodium stibogluconate" EXACT [KEGG DRUG:] synonym: "Stibanate" RELATED [ChemIDplus:] synonym: "Stibanose" RELATED [ChemIDplus:] synonym: "Stibatin" RELATED [ChemIDplus:] synonym: "Stibinol" RELATED [ChemIDplus:] synonym: "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate" RELATED [IUPAC:] synonym: "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate--water (1/9)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:16037-91-5 "CAS Registry Number" xref: KEGG DRUG:16037-91-5 "CAS Registry Number" xref: KEGG DRUG:D00582 "KEGG DRUG" is_a: CHEBI:20984 ! D-gluconate adduct [Term] id: CHEBI:28150 name: 2',4',6'-Trihydroxy-3'-formyldihydrochalcone alt_id: CHEBI:19220 alt_id: CHEBI:829 is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:28151 name: 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate alt_id: CHEBI:12813 alt_id: CHEBI:3873 def: "A copalyl diphosphate that has formula C20H36O7P2." [] synonym: "(-)-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate" RELATED [JCBN:] synonym: "5beta,9beta,10alpha-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ent-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-SSQKAWBQDB" RELATED InChIKey [ChEBI:] xref: Beilstein:8594375 "Beilstein Registry Number" xref: KEGG COMPOUND:C06089 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104030001 "LIPID MAPS instance" is_a: CHEBI:23375 ! copalyl diphosphate relationship: is_conjugate_acid_of CHEBI:58553 ! 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(2-) relationship: is_enantiomer_of CHEBI:30939 ! 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate [Term] id: CHEBI:28152 name: 3-hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid alt_id: CHEBI:1528 alt_id: CHEBI:20050 def: "A stilbenoid that has formula C21H22O4." [] synonym: "3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid" EXACT [KEGG COMPOUND:] synonym: "6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylvinyl]benzoic acid" RELATED [ChEBI:] synonym: "C21H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c(C(O)=O)c(\\C=C\\c2ccccc2)c1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=DFMCTODOEICLEB-IGXDSZSYDT" RELATED InChIKey [ChEBI:] xref: Beilstein:6739908 "Beilstein Registry Number" xref: KEGG COMPOUND:87402-83-3 "CAS Registry Number" xref: KEGG COMPOUND:C10264 "KEGG COMPOUND" is_a: CHEBI:26776 ! stilbenoid [Term] id: CHEBI:28153 name: gibberellin A2 O-beta-D-glucoside alt_id: CHEBI:14306 alt_id: CHEBI:24238 alt_id: CHEBI:5344 def: "A beta-D-glucoside that has formula C25H36O11." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-(beta-D-glucopyranosyloxy)-8alpha-hydroxy-1beta,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C25H34O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C25H36O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTKQZMGIUAMURO-WGHPSOOWDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:36774 ! gibberellin A2 [Term] id: CHEBI:28154 name: alpha-NeuGc-(2->8)-alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21919 alt_id: CHEBI:7537 is_a: CHEBI:36544 ! sialodiosylceramide [Term] id: CHEBI:28155 name: 6-(erythro-1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydropterin alt_id: CHEBI:1004 alt_id: CHEBI:19458 is_a: CHEBI:25500 ! neopterins is_a: CHEBI:30436 ! tetrahydropterin [Term] id: CHEBI:28157 name: pinocembrin alt_id: CHEBI:26139 alt_id: CHEBI:8221 is_a: CHEBI:38749 ! dihydroxyflavanone [Term] id: CHEBI:28158 name: 6-oxo-prostaglandin F1alpha alt_id: CHEBI:20736 alt_id: CHEBI:2205 synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-6-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Keto-PGF1a" RELATED [KEGG COMPOUND:] synonym: "6-Keto-PGF1alpha" RELATED [KEGG COMPOUND:] synonym: "6-Keto-prostaglandin F1a" RELATED [KEGG COMPOUND:] synonym: "6-Keto-prostaglandin F1alpha" RELATED [KEGG COMPOUND:] synonym: "6-Ketoprostaglandin F1alpha" RELATED [ChemIDplus:] synonym: "6-Oxo-PGF1alpha" RELATED [ChemIDplus:] synonym: "6-Oxoprostaglandin F1alpha" RELATED [ChemIDplus:] synonym: "C20H34O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=KFGOFTHODYBSGM-JOEXRNGODA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58962-34-8 "CAS Registry Number" xref: KEGG COMPOUND:C05961 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010001 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28852 ! prostaglandin F1alpha [Term] id: CHEBI:28159 name: D-asparagine alt_id: CHEBI:20918 alt_id: CHEBI:4107 def: "An asparagine that has formula C4H8N2O3." [] synonym: "(2R)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "(2R)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "(R)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2-aminosuccinamic acid" RELATED [ChEBI:] synonym: "D-Asparagin" RELATED [ChEBI:] synonym: "D-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Asparagine" EXACT [KEGG COMPOUND:] synonym: "D-aspartic acid beta-amide" RELATED [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1/f/h8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-PKYFNBNYDB" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723526 "Beilstein Registry Number" xref: ChemIDplus:2058-58-4 "CAS Registry Number" xref: Gmelin:101784 "Gmelin Registry Number" xref: KEGG COMPOUND:2058-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C01905 "KEGG COMPOUND" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:22653 ! asparagine relationship: is_conjugate_acid_of CHEBI:32656 ! D-asparaginate relationship: is_conjugate_base_of CHEBI:32657 ! D-asparaginium relationship: is_enantiomer_of CHEBI:17196 ! L-asparagine [Term] id: CHEBI:28160 name: 2-chloro-1,4-naphthoquinone alt_id: CHEBI:1038 alt_id: CHEBI:19498 alt_id: CHEBI:370770 def: "A naphthoquinone that has formula C10H5ClO2." [] synonym: "2-Chloro-1,4-naphthoquinone" EXACT [KEGG COMPOUND:] synonym: "2-chloronaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloronaphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "C10H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCTJHVLTAJTPBV-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1010-60-2 "CAS Registry Number" xref: ChemIDplus:1867045 "Beilstein Registry Number" xref: KEGG COMPOUND:1010-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C03753 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1010-60-2 "CAS Registry Number" is_a: CHEBI:25481 ! naphthoquinone is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:28161 name: beta-D-xylose alt_id: CHEBI:10412 alt_id: CHEBI:22814 alt_id: CHEBI:46538 alt_id: CHEBI:574848 def: "A D-xylopyranose that has formula C5H10O5." [] synonym: "beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Xylose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-KKQCNMDGBB" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02096 "KEGG COMPOUND" is_a: CHEBI:53455 ! D-xylopyranose [Term] id: CHEBI:28162 name: 3-(indol-3-yl)propyl phosphate alt_id: CHEBI:18975 alt_id: CHEBI:219007 alt_id: CHEBI:43440 alt_id: CHEBI:579 def: "An monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent." [] synonym: "1-(Indol-3-yl)propanol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=NKEZSFZOUIIZFL-KGCNKATMCC" RELATED InChIKey [ChEBI:] synonym: "Indole propanol phosphate" RELATED [KEGG COMPOUND:] synonym: "INDOLE-3-PROPANOL PHOSPHATE" RELATED [PDBeChem:] synonym: "Indolepropanol phosphate" RELATED [ChemIDplus:] synonym: "OP(O)(=O)OCCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1475591 "Beilstein Registry Number" xref: ChemIDplus:40716-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C04229 "KEGG COMPOUND" xref: PDBeChem:IPL "PDBeChem" is_a: CHEBI:24828 ! indoles is_a: CHEBI:25381 ! monoalkyl phosphate [Term] id: CHEBI:28163 name: iron(III) hydroxamate alt_id: CHEBI:21131 alt_id: CHEBI:4992 def: "A complex between iron(III) and three molecules of the same or different hydroxamic acids, used for iron transport." [] synonym: "[*]C1=[O][Fe]234(ON1)ONC([*])=[O]2.[*]C(NO3)=[O]4" RELATED SMILES [ChEBI:] synonym: "Fe(III) hydroxamate" RELATED [ChEBI:] synonym: "Fe(III) hydroxamates" RELATED [ChEBI:] synonym: "Fe(III)hydroxamate" RELATED [KEGG COMPOUND:] synonym: "Fe(III)hydroxamic acid" RELATED [KEGG COMPOUND:] synonym: "iron(III) hydroxamates" RELATED [ChEBI:] xref: KEGG COMPOUND:C06227 "KEGG COMPOUND" is_a: CHEBI:24648 ! hydroxamate is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:28164 name: 5,6beta-epoxy-5beta-cholestan-3beta-ol alt_id: CHEBI:23207 alt_id: CHEBI:3662 alt_id: CHEBI:601264 def: "An oxysterol that has formula C27H46O2." [] synonym: "(3-beta,5-beta,6-beta)-5,6-Epoxycholestan-3-ol" RELATED [ChemIDplus:] synonym: "5,6beta-epoxy-5beta-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6beta-epoxy-cholesterol" RELATED [LIPID MAPS:] synonym: "5beta,6beta-Epoxycholestan-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholesterol-5beta,6beta-epoxide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRYIJAGAEJZDBO-DTLXENBRBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:89509 "Beilstein Registry Number" xref: ChemIDplus:4025-59-6 "CAS Registry Number" xref: KEGG COMPOUND:4025-59-6 "CAS Registry Number" xref: KEGG COMPOUND:C05418 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010010 "LIPID MAPS instance" is_a: CHEBI:32955 ! epoxide is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:28166 name: m(7)G(5')pppGn alt_id: CHEBI:10593 alt_id: CHEBI:25103 is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate [Term] id: CHEBI:28167 name: quercetin 3,4',7-trissulfate alt_id: CHEBI:26475 alt_id: CHEBI:8699 def: "A quercetin trissulfate that has formula C15H10O16S3." [] synonym: "5-hydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O16S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/f/h19,22,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHGDJKUWKHBWFH-OUPXVBTDCY" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(ccc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Quercetin 3,4',7-trissulfate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03898 "KEGG COMPOUND" is_a: CHEBI:26483 ! quercetin trissulfate [Term] id: CHEBI:28168 name: 6-oxocyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:20737 alt_id: CHEBI:2206 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(6-oxocyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Ketoxycyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QFOMSXVUILWRSA-FZLCGISXDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09821 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28169 name: 2-hydroxycyclohexane-1-carbonyl-CoA alt_id: CHEBI:1153 alt_id: CHEBI:19635 synonym: "2-Hydroxycyclohexane-1-carbonyl-CoA" EXACT [UM-BBD:] synonym: "2-Hydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxycyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-Hydroxycyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16?,17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIFANTIHESWSAR-SIFOAMKQDW" RELATED InChIKey [ChEBI:] xref: ChEBI:c0216 "UM-BBD compID" xref: KEGG COMPOUND:C09812 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 ! cyclohexane-1-carbonyl-CoA relationship: has_functional_parent CHEBI:37377 ! 2-hydroxycyclohexanecarboxylic acid [Term] id: CHEBI:28171 name: 5-hydroxytryptophan alt_id: CHEBI:20595 alt_id: CHEBI:2081 alt_id: CHEBI:370951 def: "A hydroxy-amino acid that has formula C11H12N2O3." [] synonym: "(+-)-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-HTP" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-DL-tryptophan" RELATED [ChemIDplus:] synonym: "5-hydroxytryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxytryptophan" EXACT [KEGG COMPOUND:] synonym: "5-hydroxytryptophan DL-form" RELATED [ChemIDplus:] synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DL-5-HTP" RELATED [ChemIDplus:] synonym: "DL-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCYZAJDBXYCGN-YAQRNVERCD" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:88199 "Beilstein Registry Number" xref: ChemIDplus:114-03-4 "CAS Registry Number" xref: ChemIDplus:56-69-9 "CAS Registry Number" xref: KEGG COMPOUND:56-69-9 "CAS Registry Number" xref: KEGG COMPOUND:C01017 "KEGG COMPOUND" is_a: CHEBI:24662 ! hydroxy-amino acid is_a: CHEBI:27164 ! tryptophan derivative relationship: has_role CHEBI:25512 ! neurotransmitter [Term] id: CHEBI:28172 name: harmaline alt_id: CHEBI:24475 alt_id: CHEBI:5621 relationship: has_parent_hydride CHEBI:5623 ! harman [Term] id: CHEBI:28173 name: sorbose 1-phosphate alt_id: CHEBI:26728 alt_id: CHEBI:9204 synonym: "1-O-phosphonosorbose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] is_a: CHEBI:24971 ! ketohexose monophosphate relationship: has_functional_parent CHEBI:27922 ! sorbose [Term] id: CHEBI:28174 name: 6-(1,2,3-trihydroxypropyl)-7,8-dihydroxy-5,6,7,8-tetrahydropterin alt_id: CHEBI:1005 alt_id: CHEBI:19459 is_a: CHEBI:20772 ! dihydroxypterin is_a: CHEBI:25500 ! neopterins is_a: CHEBI:30436 ! tetrahydropterin [Term] id: CHEBI:28175 name: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:21150 alt_id: CHEBI:5209 def: "A sialotetraosylceramide consisting of a branched hexasaccharide made up from two sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)2(Cer)1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C67H113N4O39R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" RELATED [KEGG COMPOUND:] synonym: "Ganglioside GD1b" RELATED [ChEBI:] xref: CiteXplore:10949532 "PubMed citation" xref: KEGG COMPOUND:C06141 "KEGG COMPOUND" xref: KEGG GLYCAN:G00115 "KEGG GLYCAN" xref: LIPID MAPS:LMSP0601AQ00 "LIPID MAPS instance" is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:28176 name: dTDP-4-dehydro-2,6-dideoxy-beta-L-glucose alt_id: CHEBI:10514 alt_id: CHEBI:23545 synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-4-oxo-2,6-dideoxy-L-glucose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10+,11+,12+,13+/m0/s1/f/h17,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=AONILRCSLAIOQE-PHZMFBMYDF" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(2,6-dideoxy-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06622 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35249 ! dTDP-L-glucose [Term] id: CHEBI:28177 name: theophylline alt_id: CHEBI:26940 alt_id: CHEBI:45950 alt_id: CHEBI:481693 alt_id: CHEBI:9523 def: "A dimethylxanthine that has formula C7H8N4O2." [] synonym: "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dimethyl-7H-purine-2,6-dione" RELATED [IUPHAR:] synonym: "1,3-Dimethylxanthine" RELATED [KEGG COMPOUND:] synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1c2nc[nH]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "Elixophyllin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFXYFBGIUFBOJW-FZOZFQFYCY" RELATED InChIKey [ChEBI:] synonym: "Respbid" RELATED BRAND_NAME [ChemIDplus:] synonym: "Theo-Dur" RELATED BRAND_NAME [ChemIDplus:] synonym: "Theolair" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Theophyllin" RELATED [ChemIDplus:] synonym: "theophylline" EXACT [ChEBI:] synonym: "THEOPHYLLINE" EXACT [PDBeChem:] synonym: "Theophylline" EXACT [KEGG COMPOUND:] synonym: "theophylline anhydrous" RELATED [ChemIDplus:] synonym: "Uniphyl" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:13463 "Beilstein Registry Number" xref: ChemIDplus:58-55-9 "CAS Registry Number" xref: DrugBank:DB00277 "DrugBank" xref: Gmelin:51226 "Gmelin Registry Number" xref: KEGG COMPOUND:58-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C07130 "KEGG COMPOUND" xref: KEGG DRUG:D00371 "KEGG DRUG" xref: NIST Chemistry WebBook:58-55-9 "CAS Registry Number" xref: PDBeChem:TEP "PDBeChem" is_a: CHEBI:23818 ! dimethylxanthine [Term] id: CHEBI:28179 name: benzamide alt_id: CHEBI:101371 alt_id: CHEBI:22701 alt_id: CHEBI:3021 alt_id: CHEBI:46351 def: "A member of the benzamides that has formula C7H7NO." [] synonym: "benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzamide" EXACT [KEGG COMPOUND:] synonym: "Benzenecarboxamide" RELATED [ChemIDplus:] synonym: "Benzoic acid amide" RELATED [ChemIDplus:] synonym: "Benzoylamide" RELATED [ChemIDplus:] synonym: "C7H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KXDAEFPNCMNJSK-FSHFIPFOCL" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenylcarboxamide" RELATED [ChemIDplus:] synonym: "Phenylcarboxyamide" RELATED [ChemIDplus:] xref: Beilstein:385876 "Beilstein Registry Number" xref: ChEBI:c0368 "UM-BBD compID" xref: ChemIDplus:55-21-0 "CAS Registry Number" xref: KEGG COMPOUND:55-21-0 "CAS Registry Number" xref: KEGG COMPOUND:C09815 "KEGG COMPOUND" xref: NIST Chemistry WebBook:55-21-0 "CAS Registry Number" is_a: CHEBI:22702 ! benzamides [Term] id: CHEBI:28180 name: 3-Butyn-1-al alt_id: CHEBI:1459 alt_id: CHEBI:19968 is_a: CHEBI:22968 ! butynal [Term] id: CHEBI:28181 name: 2',3'-cyclic GMP alt_id: CHEBI:19214 alt_id: CHEBI:825 is_a: CHEBI:19217 ! 2',3'-cyclic purine nucleotide [Term] id: CHEBI:28182 name: imidazole-4-methanol alt_id: CHEBI:24778 alt_id: CHEBI:5876 synonym: "1H-imidazol-4-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Imidazole-4-methanol" RELATED [ChemIDplus:] synonym: "4-(Hydroxymethyl)imidazole" RELATED [ChemIDplus:] synonym: "Imidazole-4-methanol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QDYTUZCWBJRHKK-JSWHHWTPCX" RELATED InChIKey [ChEBI:] synonym: "OCc1c[nH]cn1" RELATED SMILES [ChEBI:] xref: ChemIDplus:822-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C05562 "KEGG COMPOUND" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:28183 name: fustin 3-O-beta-D-galactoside alt_id: CHEBI:24045 alt_id: CHEBI:5079 def: "A beta-D-galactoside that has formula C21H22O11." [] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-15(26)10-3-2-9(23)6-13(10)30-19(20)8-1-4-11(24)12(25)5-8/h1-6,14,16-25,27-29H,7H2/t14-,16+,17+,18-,19-,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSWUCBJNTODEKO-PKOGLCCJBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03502 "KEGG COMPOUND" is_a: CHEBI:28034 ! beta-D-galactoside relationship: has_functional_parent CHEBI:5202 ! fustin [Term] id: CHEBI:28184 name: 7-ethoxycoumarin alt_id: CHEBI:20789 alt_id: CHEBI:2263 alt_id: CHEBI:415767 def: "A coumarin that has formula C11H10O3." [] synonym: "7-ethoxy-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "7-Ethoxycoumarin" EXACT [KEGG COMPOUND:] synonym: "C11H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "Ethylumbelliferone" RELATED [NIST Chemistry WebBook:] synonym: "herniarin" RELATED [ChEBI:] synonym: "InChI=1/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LIFAQMGORKPVDH-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31005-02-4 "CAS Registry Number" xref: KEGG COMPOUND:31005-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C11052 "KEGG COMPOUND" xref: NIST Chemistry WebBook:31005-02-4 "CAS Registry Number" is_a: CHEBI:23403 ! coumarins [Term] id: CHEBI:28185 name: kanamycin C alt_id: CHEBI:24950 alt_id: CHEBI:6108 def: "A kanamycin that has formula C18H36N4O11." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36N4O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZDRWYJKESFZMB-FQSMHNGLBR" RELATED InChIKey [ChEBI:] synonym: "Kanamycin C" EXACT [KEGG COMPOUND:] synonym: "N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N" RELATED SMILES [ChEBI:] xref: Beilstein:61645 "Beilstein Registry Number" xref: ChemIDplus:2280-32-2 "CAS Registry Number" xref: KEGG COMPOUND:2280-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C01823 "KEGG COMPOUND" is_a: CHEBI:24951 ! kanamycins [Term] id: CHEBI:28186 name: 4-carboxy-4-hydroxy-2-oxoadipic acid alt_id: CHEBI:1797 alt_id: CHEBI:20327 is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:28187 name: 2-Hydroxymethylserine alt_id: CHEBI:1166 alt_id: CHEBI:19651 is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:28188 name: 3-methylbut-3-enoyl-CoA alt_id: CHEBI:1589 alt_id: CHEBI:20120 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-vinylacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBMJJWIKMZYESJ-ZMMOAUCADJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03466 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28189 name: isomaltose alt_id: CHEBI:24901 alt_id: CHEBI:6026 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "6-O-alpha-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Brachiose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYRXSINWFIIFAE-YJOKQAJEBT" RELATED InChIKey [ChEBI:] synonym: "Isomaltose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:499-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C00252 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:28190 name: 3-Methylamino-L-alanine alt_id: CHEBI:1591 alt_id: CHEBI:20121 is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:28191 name: 6-alpha-maltosylglucose alt_id: CHEBI:20696 alt_id: CHEBI:2238 is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:28192 name: 2-demethylmenaquinone alt_id: CHEBI:1072 alt_id: CHEBI:19547 def: "A quinone that has formula C15H14O2." [] synonym: "2-Demethylmenaquinone" EXACT [KEGG COMPOUND:] synonym: "2-demethylmenaquinones" RELATED [ChEBI:] synonym: "C15H14O2" RELATED FORMULA [ChEBI:] synonym: "C15H14O2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSDFYZPKJKRCRR-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05818 "KEGG COMPOUND" is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:28193 name: lupanine alt_id: CHEBI:25081 alt_id: CHEBI:545432 alt_id: CHEBI:6569 def: "The lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids." [] synonym: "(+)-2-oxosparteine" RELATED [ChEBI:] synonym: "(+)-Lupanine" RELATED [KEGG COMPOUND:] synonym: "(7alpha,7aalpha,14alpha,14abeta)-dodecahydro-7,14-methano-2H,11H-dipyridol[1,2-a:1',2'-e][1,5]diazocin-11-one" RELATED [ChEBI:] synonym: "2-oxosparteine" RELATED [ChemIDplus:] synonym: "[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2" RELATED SMILES [ChEBI:] synonym: "C15H24N2O" RELATED FORMULA [ChEBI:] synonym: "d-lupanine" RELATED [ChEBI:] synonym: "InChI=1/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYIJIIVLEOETIQ-XDQVBPFNBI" RELATED InChIKey [ChEBI:] synonym: "Lupanine" EXACT [KEGG COMPOUND:] synonym: "lupanine" EXACT [ChEMBL:] synonym: "spartein-2-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:86318 "Beilstein Registry Number" xref: ChemIDplus:550-90-3 "CAS Registry Number" xref: KEGG COMPOUND:550-90-3 "CAS Registry Number" xref: KEGG COMPOUND:C10772 "KEGG COMPOUND" xref: NIST Chemistry WebBook:550-90-3 "CAS Registry Number" is_a: CHEBI:26515 ! quinolizidine alkaloid is_a: CHEBI:32876 ! tertiary amine relationship: has_parent_hydride CHEBI:28827 ! sparteine relationship: has_part CHEBI:52910 ! delta-lactam ring [Term] id: CHEBI:28194 name: petroselinic acid alt_id: CHEBI:25945 alt_id: CHEBI:8032 def: "An octadec-6-enoic acid that has formula C18H34O2." [] synonym: "(6Z)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6Z)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-6-octadecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-6-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "cis-Delta(6)-octadecenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNVZJPUDSLNTQU-XRJQJSGLDI" RELATED InChIKey [ChEBI:] synonym: "Petroselinic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:1726527 "Beilstein Registry Number" xref: ChemIDplus:593-39-5 "CAS Registry Number" xref: KEGG COMPOUND:593-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C08363 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030066 "LIPID MAPS instance" xref: NIST Chemistry WebBook:593-39-5 "CAS Registry Number" is_a: CHEBI:36022 ! octadec-6-enoic acid relationship: is_conjugate_acid_of CHEBI:32375 ! petroselinate [Term] id: CHEBI:28195 name: 3alpha-hydroxy-5beta-androstan-17-one alt_id: CHEBI:11904 alt_id: CHEBI:1710 alt_id: CHEBI:20236 alt_id: CHEBI:237712 alt_id: CHEBI:40622 def: "A 17-oxo steroid that has formula C19H30O2." [] synonym: "(3alpha,5beta)-3-hydroxyandrostan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-etiocholanolone" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxy-5beta-androstan-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-Hydroxy-5beta-androstan-17-one" EXACT [KEGG COMPOUND:] synonym: "3alpha-Hydroxyetiocholan-17-one" RELATED [KEGG COMPOUND:] synonym: "5-isoandrosterone" RELATED [ChemIDplus:] synonym: "5beta-androstan-3alpha-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "5beta-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "AETIOCHOLANOLONE" RELATED [PDBeChem:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Etiocholan-3alpha-ol-17-one" RELATED [KEGG COMPOUND:] synonym: "Etiocholanolone" RELATED [ChemIDplus:] synonym: "InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGXBDMJGAMFCBF-BNSUEQOYBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2217625 "Beilstein Registry Number" xref: ChemIDplus:53-42-9 "CAS Registry Number" xref: KEGG COMPOUND:53-42-9 "CAS Registry Number" xref: KEGG COMPOUND:C04373 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020001 "LIPID MAPS instance" xref: LIPID MAPS:LMST02020059 "LIPID MAPS instance" xref: NIST Chemistry WebBook:53-42-9 "CAS Registry Number" xref: PDBeChem:AE2 "PDBeChem" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:20659 ! 5beta-androstane [Term] id: CHEBI:28196 name: erythromycin B alt_id: CHEBI:23949 alt_id: CHEBI:4842 def: "An erythromycin that has formula C37H67NO12." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "12-deoxyerythromycin" RELATED [ChemIDplus:] synonym: "beritromicina" RELATED INN [ChemIDplus:] synonym: "berythromycin" RELATED INN [ChemIDplus:] synonym: "berythromycine" RELATED INN [ChemIDplus:] synonym: "berythromycinum" RELATED INN [ChemIDplus:] synonym: "C37H67NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "Erythromycin B" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDRYSCOQVVUBIJ-PPGFLMPOBH" RELATED InChIKey [ChEBI:] xref: Beilstein:74652 "Beilstein Registry Number" xref: ChemIDplus:5206722 "Beilstein Registry Number" xref: ChemIDplus:527-75-3 "CAS Registry Number" xref: KEGG COMPOUND:C06653 "KEGG COMPOUND" xref: KEGG DRUG:D03098 "KEGG DRUG" xref: LIPID MAPS:LMPK04000012 "LIPID MAPS instance" is_a: CHEBI:48923 ! erythromycin relationship: has_functional_parent CHEBI:27977 ! erythronolide B [Term] id: CHEBI:28197 name: daidzein alt_id: CHEBI:103281 alt_id: CHEBI:23558 alt_id: CHEBI:4306 def: "A hydroxyisoflavone that has formula C15H10O4." [] synonym: "4',7-dihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "7,4'-dihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Daidzein" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:231523 "Beilstein Registry Number" xref: ChemIDplus:486-66-8 "CAS Registry Number" xref: KEGG COMPOUND:486-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C10208 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone [Term] id: CHEBI:28199 name: ferrienterobactin(3-) alt_id: CHEBI:21133 alt_id: CHEBI:4993 def: "An iron coordination entity that has formula C30H21FeN3O15." [] synonym: "[Fe(ent)](3-)" RELATED [ChEBI:] synonym: "[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)N2)c7O5)(Oc2cccc(C(=O)N3)c2O6)Oc14" RELATED SMILES [ChEBI:] synonym: "C30H21FeN3O15" RELATED FORMULA [ChEBI:] synonym: "Fe-enterobactin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1/fC30H21N3O15.Fe/h34-39h,31-33H;/q-6;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NGILTSZTOFYVBF-HHWGSGAPDA" RELATED InChIKey [ChEBI:] synonym: "{N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato]}ferrate(3-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2494246 "Gmelin Registry Number" xref: Gmelin:885856 "Gmelin Registry Number" xref: KEGG COMPOUND:C06230 "KEGG COMPOUND" is_a: CHEBI:33892 ! iron coordination entity relationship: has_part CHEBI:38150 ! enterobactin(6-) relationship: is_conjugate_base_of CHEBI:38151 ! ferrienterobactin [Term] id: CHEBI:28200 name: 2-chloroethanol alt_id: CHEBI:1044 alt_id: CHEBI:19507 alt_id: CHEBI:587725 def: "A chloroethanol that has formula C2H5ClO." [] synonym: "2-chloroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloroethanol" EXACT [KEGG COMPOUND:] synonym: "2-chloroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-chloroethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-chloroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C2H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethylene chlorohydrin" RELATED [KEGG COMPOUND:] synonym: "Glycol chlorohydrin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H5ClO/c3-1-2-4/h4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SZIFAVKTNFCBPC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "OCCCl" RELATED SMILES [ChEBI:] xref: Beilstein:878139 "Beilstein Registry Number" xref: ChEBI:c0005 "UM-BBD compID" xref: ChemIDplus:107-07-3 "CAS Registry Number" xref: Gmelin:25389 "Gmelin Registry Number" xref: KEGG COMPOUND:107-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C06753 "KEGG COMPOUND" xref: NIST Chemistry WebBook:107-07-3 "CAS Registry Number" is_a: CHEBI:23141 ! chloroethanol [Term] id: CHEBI:28201 name: rotenone alt_id: CHEBI:102812 alt_id: CHEBI:26583 alt_id: CHEBI:8897 def: "A chromenone that has formula C23H22O6." [] synonym: "(-)-cis-rotenone" RELATED [ChemIDplus:] synonym: "(-)-rotenone" RELATED [ChemIDplus:] synonym: "(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5'beta-rotenone" RELATED [NIST Chemistry WebBook:] synonym: "[2R-(2alpha,6aalpha,12aalpha)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]1(Cc2c(O1)ccc1C(=O)[C@@]3([H])c4cc(OC)c(OC)cc4OC[C@@]3([H])Oc21)C(C)=C" RELATED SMILES [ChEBI:] synonym: "Barbasco" RELATED [ChemIDplus:] synonym: "C23H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Canex" RELATED [ChemIDplus:] synonym: "InChI=1/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUVIOZPCNVVQFO-HBGVWJBIBF" RELATED InChIKey [ChEBI:] synonym: "Noxfire" RELATED [ChemIDplus:] synonym: "Rotenone" EXACT [KEGG COMPOUND:] xref: Beilstein:99070 "Beilstein Registry Number" xref: ChemIDplus:83-79-4 "CAS Registry Number" xref: KEGG COMPOUND:83-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C07593 "KEGG COMPOUND" xref: NIST Chemistry WebBook:83-79-4 "CAS Registry Number" is_a: CHEBI:38445 ! chromenone relationship: has_role CHEBI:22917 ! phytogenic insecticide relationship: has_role CHEBI:38498 ! mitochondrial NADH:ubiquinone reductase inhibitor [Term] id: CHEBI:28202 name: [hydroxy(phenyl)methyl]succinyl-CoA alt_id: CHEBI:18835 alt_id: CHEBI:285 synonym: "(Hydroxymethylphenyl)succinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26+,30-/m1/s1/f/h34-35,41,48-49,51,53H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DVSQFPLMOLPRDU-DBDXPNIJDU" RELATED InChIKey [ChEBI:] xref: ChEBI:c0343 "UM-BBD compID" xref: KEGG COMPOUND:C09819 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28203 name: N-acetyl-D-phenylalanine alt_id: CHEBI:21542 alt_id: CHEBI:387709 alt_id: CHEBI:7145 def: "A N-acetyl-D-amino acid that has formula C11H13NO3." [] synonym: "C11H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBQJSKKFNMDLON-KVXWAFRJDQ" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-D-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-phenylalanine" EXACT [KEGG COMPOUND:] xref: Beilstein:2213852 "Beilstein Registry Number" xref: KEGG COMPOUND:10172-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C05620 "KEGG COMPOUND" is_a: CHEBI:21501 ! N-acetyl-D-amino acid is_a: CHEBI:21626 ! N-acetylphenylalanine relationship: is_enantiomer_of CHEBI:16259 ! N-acetyl-L-phenylalanine [Term] id: CHEBI:28204 name: 4-hydroxy-4-methyl-2-oxoadipic acid alt_id: CHEBI:1846 alt_id: CHEBI:20382 is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: has_functional_parent CHEBI:30832 ! adipic acid [Term] id: CHEBI:28205 name: phaseic acid alt_id: CHEBI:25946 alt_id: CHEBI:8042 def: "An apo carotenoid sesquiterpenoid that has formula C15H20O5." [] synonym: "(-)-Phaseic acid" RELATED [JCBN:] synonym: "(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZGYIFFQBZWOLJ-WDNZJSTGDI" RELATED InChIKey [ChEBI:] synonym: "Phaseic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:24394-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C09707 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid [Term] id: CHEBI:28206 name: 2'-hydroxyisoflavone alt_id: CHEBI:19269 alt_id: CHEBI:844 is_a: CHEBI:38755 ! hydroxyisoflavone [Term] id: CHEBI:28207 name: D-galactosamine 1-phosphate alt_id: CHEBI:20952 alt_id: CHEBI:4136 def: "A galactosamine phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-1-O-phosphono-D-galactopyranose" RELATED [IUPAC:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Galactosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "Galn-1-P" RELATED [ChemIDplus:] synonym: "InChI=1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YMJBYRVFGYXULK-GJYIKKEDDF" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:26401-96-7 "CAS Registry Number" xref: KEGG COMPOUND:C03783 "KEGG COMPOUND" is_a: CHEBI:24154 ! galactosamine phosphate relationship: has_functional_parent CHEBI:28328 ! D-galactosamine [Term] id: CHEBI:28208 name: 1-(5-phosphoribosyl)-4-succinamido-5-aminoimidazole alt_id: CHEBI:18971 alt_id: CHEBI:576 is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole [Term] id: CHEBI:28209 name: 5(S)-HETE alt_id: CHEBI:20581 alt_id: CHEBI:2068 alt_id: CHEBI:374972 def: "A HETE that has formula C20H32O3." [] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "5-HETE" RELATED [ChemIDplus:] synonym: "5-HETE" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxyeicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "5S-HETE" RELATED [LIPID MAPS:] synonym: "6,8,11,14-Eicosatetraenoic acid, 5-hydroxy-, (S-(E,Z,Z,Z))-" RELATED [ChemIDplus:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=KGIJOOYOSFUGPC-DGJPXKOGDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:4691533 "Beilstein Registry Number" xref: ChemIDplus:70608-72-9 "CAS Registry Number" xref: KEGG COMPOUND:70608-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C04805 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060002 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:36040 ! icosa-6,8,11,14-tetraenoic acid relationship: is_tautomer_of CHEBI:52449 ! 5-oxo-ETE [Term] id: CHEBI:28210 name: 2-amino-4-oxo-6-(erythro-1,2,3-trihydroxypropyl)-7,8-dihydroxypteridine triphosphate alt_id: CHEBI:1007 alt_id: CHEBI:19461 is_a: CHEBI:20772 ! dihydroxypterin is_a: CHEBI:25500 ! neopterins is_a: CHEBI:36942 ! pterin phosphate is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:28211 name: gibberellin A44 alt_id: CHEBI:14308 alt_id: CHEBI:24245 alt_id: CHEBI:31651 alt_id: CHEBI:5347 def: "A C20-gibberellin that has formula C20H26O5." [] synonym: "(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O" RELATED SMILES [ChEBI:] synonym: "C20H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA44" RELATED [ChEBI:] synonym: "Gibberellin 44" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A44" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSBJAONOPKRVRR-HVDUTYJADL" RELATED InChIKey [ChEBI:] xref: Beilstein:6689821 "Beilstein Registry Number" xref: KEGG COMPOUND:C12308 "KEGG COMPOUND" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58554 ! gibberellin A44(1-) [Term] id: CHEBI:28212 name: deethylatrazine alt_id: CHEBI:23581 alt_id: CHEBI:4355 def: "A chloro-1,3,5-triazine that has formula C6H10ClN5." [] synonym: "2-amino-4-chloro-6-(isopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4-amino-6-(isopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "4-deethylatrazine" RELATED [ChemIDplus:] synonym: "6-chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "6-chloro-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "C6H10ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "Deethylatrazin" RELATED [ChemIDplus:] synonym: "Deethylatrazine" EXACT [KEGG COMPOUND:] synonym: "desethyl atrazine" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)/f/h9H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFWFIQKMSFGDCQ-ZLUQDFOACS" RELATED InChIKey [ChEBI:] xref: Beilstein:610488 "Beilstein Registry Number" xref: ChemIDplus:6190-65-4 "CAS Registry Number" xref: KEGG COMPOUND:6190-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C06559 "KEGG COMPOUND" xref: UM-BBD:c0169 "UM-BBD compID" is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine relationship: has_functional_parent CHEBI:27726 ! 6-chloro-1,3,5-triazine-2,4-diamine [Term] id: CHEBI:28214 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:27205 alt_id: CHEBI:9875 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:28215 name: cyanidin 3,3',5-tri-O-glucoside alt_id: CHEBI:23426 alt_id: CHEBI:3971 def: "An anthocyanin cation that has formula C33H41O21." [] synonym: "5-[3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H41O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanidin 3,5,3'-tri-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1/fC33H41O21/h37-38H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOEXTKFPTHFWDY-RTMQWETBDN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:88110-66-1 "CAS Registry Number" xref: KEGG COMPOUND:C08629 "KEGG COMPOUND" is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) [Term] id: CHEBI:28216 name: methylmercury chloride alt_id: CHEBI:25321 alt_id: CHEBI:6883 def: "A chlorine molecular entity that has formula CH3ClHg." [] synonym: "[HgClMe]" RELATED [ChEBI:] synonym: "C[Hg]Cl" RELATED SMILES [ChEBI:] synonym: "CH3ClHg" RELATED FORMULA [KEGG COMPOUND:] synonym: "CH3HgCl" RELATED [NIST Chemistry WebBook:] synonym: "chloro(methyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "chloromethylmercury" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1/fCH3.Cl.Hg/h;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BABMCXWQNSQAOC-IMOFHULNCR" RELATED InChIKey [ChEBI:] synonym: "MeHgCl" RELATED [ChEBI:] synonym: "mercury methyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "methylmercuric chloride" RELATED [ChemIDplus:] synonym: "Methylmercury chloride" EXACT [KEGG COMPOUND:] synonym: "monomethylmercury chloride" RELATED [NIST Chemistry WebBook:] xref: ChEBI:c0092 "UM-BBD compID" xref: ChemIDplus:115-09-3 "CAS Registry Number" xref: ChemIDplus:3600218 "Beilstein Registry Number" xref: Gmelin:1932 "Gmelin Registry Number" xref: KEGG COMPOUND:115-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C11146 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-09-3 "CAS Registry Number" is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:36561 ! mercury coordination entity relationship: has_functional_parent CHEBI:30785 ! methylmercury(.) [Term] id: CHEBI:28217 name: acrylonitrile alt_id: CHEBI:181433 alt_id: CHEBI:22217 alt_id: CHEBI:2442 def: "A nitrile that has formula C3H3N." [] synonym: "2-propenenitrile" RELATED [NIST Chemistry WebBook:] synonym: "Acrylnitril" RELATED [ChemIDplus:] synonym: "acrylonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrylonitrile" EXACT [KEGG COMPOUND:] synonym: "Acrylsaeurenitril" RELATED [ChEBI:] synonym: "C3H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CC#N" RELATED SMILES [ChEBI:] synonym: "cyanure de vinyle" RELATED [ChemIDplus:] synonym: "InChI=1/C3H3N/c1-2-3-4/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLHHRLWOUZZQLW-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "nitrile acrylique" RELATED [ChemIDplus:] synonym: "Propenenitrile" RELATED [KEGG COMPOUND:] synonym: "Vinyl cyanide" RELATED [KEGG COMPOUND:] xref: Beilstein:605310 "Beilstein Registry Number" xref: ChemIDplus:107-13-1 "CAS Registry Number" xref: KEGG COMPOUND:107-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C01998 "KEGG COMPOUND" xref: NIST Chemistry WebBook:107-13-1 "CAS Registry Number" xref: UM-BBD:c0148 "UM-BBD compID" is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:28219 name: N-furfurylformamide alt_id: CHEBI:21719 alt_id: CHEBI:7284 is_a: CHEBI:24079 ! formamides is_a: CHEBI:24129 ! furans relationship: has_functional_parent CHEBI:16397 ! formamide [Term] id: CHEBI:28220 name: 2,6-dihydroxypseudooxynicotine alt_id: CHEBI:19401 def: "A dihydroxypyridine that has formula C10H14N2O3." [] synonym: "1-(2,6-dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O3" RELATED FORMULA [UM-BBD:] synonym: "CNCCCC(=O)c1ccc(O)nc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/f/h14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=JJJLAXLRPLCXNT-VPQZEOPVCO" RELATED InChIKey [ChEBI:] xref: UM-BBD:c0469 "UM-BBD compID" is_a: CHEBI:23793 ! dihydroxypyridine relationship: has_functional_parent CHEBI:37753 ! pseudooxynicotine [Term] id: CHEBI:28221 name: beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21174 alt_id: CHEBI:5243 is_a: CHEBI:23073 ! glycopentaosylceramide is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide [Term] id: CHEBI:28222 name: 1,2,4-trichlorobenzene alt_id: CHEBI:167277 alt_id: CHEBI:18861 alt_id: CHEBI:483 def: "A trichlorobenzene that has formula C6H3Cl3." [] synonym: "1,2,4-Trichlorbenzol" RELATED [ChEBI:] synonym: "1,2,4-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-Trichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "1,2,5-trichlorobenzene" RELATED [UM-BBD:] synonym: "as-trichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKONEOXTCPAFI-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Trichlorobenzene A" RELATED [KEGG COMPOUND:] synonym: "unsym-trichlorobenzene" RELATED [ChemIDplus:] xref: Beilstein:956819 "Beilstein Registry Number" xref: ChemIDplus:120-82-1 "CAS Registry Number" xref: Gmelin:261300 "Gmelin Registry Number" xref: KEGG COMPOUND:120-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C06594 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-82-1 "CAS Registry Number" xref: UM-BBD:c0465 "UM-BBD compID" is_a: CHEBI:27096 ! trichlorobenzene [Term] id: CHEBI:28223 name: adenosine 2'-phosphate alt_id: CHEBI:189225 alt_id: CHEBI:22239 alt_id: CHEBI:2474 alt_id: CHEBI:39714 def: "A purine ribonucleoside 2'-monophosphate that has formula C10H14N5O7P." [] synonym: "2'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "adenosine 2'-monophosphate" RELATED [ChemIDplus:] synonym: "Adenosine 2'-phosphate" EXACT [KEGG COMPOUND:] synonym: "ADENOSINE-2'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "Adenosine-2'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QDFHPFSBQFLLSW-WLZLVAIBDW" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:58366 "Beilstein Registry Number" xref: ChemIDplus:130-49-4 "CAS Registry Number" xref: Gmelin:1056056 "Gmelin Registry Number" xref: KEGG COMPOUND:130-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C00946 "KEGG COMPOUND" xref: PDBeChem:2AM "PDBeChem" is_a: CHEBI:37649 ! purine ribonucleoside 2'-monophosphate [Term] id: CHEBI:282234 name: dihydrodigitoxin def: "The 20,22-dihydro derivative of digitoxin." [] synonym: "(3beta,5beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "20,22-Dihydrodigitoxin" RELATED [ChemIDplus:] synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "C41H66O13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H66O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h20-31,33-38,42-44,46-47H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWCGMGNIMDOEGK-XWQQVMAMBI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3786-76-3 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid is_a: CHEBI:59029 ! cardanolide glycoside [Term] id: CHEBI:28224 name: Peptidyl-L-arginine alt_id: CHEBI:25911 alt_id: CHEBI:8010 is_a: CHEBI:22617 ! arginine derivative is_a: CHEBI:25914 ! peptidyl-amino acid [Term] id: CHEBI:28225 name: D-leucine alt_id: CHEBI:21045 alt_id: CHEBI:41908 alt_id: CHEBI:4202 def: "A leucine that has formula C6H13NO2." [] synonym: "(2R)-2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "(R)-(-)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "(R)-leucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Leucin" RELATED [ChEBI:] synonym: "D-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-LEUCINE" EXACT [PDBeChem:] synonym: "D-Leucine" EXACT [KEGG COMPOUND:] synonym: "D-Leuzin" RELATED [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-SCXRMYBXDF" RELATED InChIKey [ChEBI:] xref: Beilstein:1721721 "Beilstein Registry Number" xref: ChemIDplus:328-38-1 "CAS Registry Number" xref: Gmelin:82675 "Gmelin Registry Number" xref: KEGG COMPOUND:328-38-1 "CAS Registry Number" xref: KEGG COMPOUND:C01570 "KEGG COMPOUND" xref: NIST Chemistry WebBook:328-38-1 "CAS Registry Number" xref: PDBeChem:DLE "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:25017 ! leucine relationship: is_conjugate_acid_of CHEBI:32623 ! D-leucinate relationship: is_conjugate_base_of CHEBI:32624 ! D-leucinium relationship: is_enantiomer_of CHEBI:15603 ! L-leucine [Term] id: CHEBI:28226 name: alpha-L-arabinose 1-phosphate alt_id: CHEBI:10289 alt_id: CHEBI:22420 def: "A L-arabinose 1-phosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-alpha-L-arabinopyranose" RELATED [IUPAC:] synonym: "alpha-L-arabinopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-LOMPZZGKDD" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CO[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06239 "KEGG COMPOUND" is_a: CHEBI:35423 ! L-arabinose 1-phosphate [Term] id: CHEBI:28227 name: (2S,5S)-methionine sulfoximine alt_id: CHEBI:1314 alt_id: CHEBI:19818 def: "A L-methionine sulfoximine that has formula C5H12N2O3S." [] synonym: "(2S,5S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2S,5S-Methionine sulfoximine" RELATED [KEGG COMPOUND:] synonym: "C5H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTAYKAGBXMACB-NVXWTYNNDV" RELATED InChIKey [ChEBI:] xref: Beilstein:4132528 "Beilstein Registry Number" xref: KEGG COMPOUND:C03829 "KEGG COMPOUND" is_a: CHEBI:28490 ! L-methionine sulfoximine [Term] id: CHEBI:28228 name: S-acetylphosphopantotheine alt_id: CHEBI:12739 alt_id: CHEBI:22030 alt_id: CHEBI:8941 def: "A phosphopantetheine that has formula C13H25N2O8PS." [] synonym: "C13H25N2O8PS" RELATED FORMULA [ChEBI:] synonym: "C13H25N2O8PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/f/h14-15,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJFWMDFTVVFMHY-LFAWQCDNCG" RELATED InChIKey [ChEBI:] synonym: "S-[2-({N-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Acetylphosphopantetheine" RELATED [KEGG COMPOUND:] xref: Beilstein:6784226 "Beilstein Registry Number" xref: KEGG COMPOUND:C03725 "KEGG COMPOUND" is_a: CHEBI:26073 ! phosphopantetheine relationship: is_conjugate_acid_of CHEBI:58555 ! S-acetylphosphopantotheine(2-) [Term] id: CHEBI:28229 name: N(omega)-methyl-L-arginine alt_id: CHEBI:21921 alt_id: CHEBI:25685 alt_id: CHEBI:7547 def: "A methyl-L-arginine that has formula C7H16N4O2." [] synonym: "(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-{[imino(methylamino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide (2S)-2-amino-5-(3-methylguanidino)pentanoique" RELATED [ChEBI:] synonym: "C7H16N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=N)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1/f/h9-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTNWOCRCBQPEKQ-NDUNLHQODT" RELATED InChIKey [ChEBI:] synonym: "L-monomethylarginine" RELATED [ChemIDplus:] synonym: "L-NMMA" RELATED [ChemIDplus:] synonym: "N(5)-(methylamidino)-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-(metilamidino)-L-ornitina" RELATED [ChEBI:] synonym: "N(5)-(N-methylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[imino(methylamino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(G)-monomethyl-L-arginine" RELATED [ChemIDplus:] synonym: "N-monomethyl-L-arginine" RELATED [ChemIDplus:] synonym: "Ngamma-Monomethyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "omega-N-methylarginine" RELATED [ChemIDplus:] synonym: "omega-N-monomethylarginine" RELATED [ChemIDplus:] synonym: "targinina" RELATED [ChEBI:] synonym: "targinine" RELATED [ChemIDplus:] synonym: "targininum" RELATED [ChEBI:] synonym: "tilarginina" RELATED INN [ChEBI:] synonym: "tilarginine" RELATED INN [ChemIDplus:] synonym: "tilargininum" RELATED INN [ChEBI:] xref: Beilstein:2262067 "Beilstein Registry Number" xref: ChemIDplus:17035-90-4 "CAS Registry Number" xref: KEGG COMPOUND:C03884 "KEGG COMPOUND" is_a: CHEBI:25265 ! methyl-L-arginine [Term] id: CHEBI:28230 name: hesperetin alt_id: CHEBI:24529 alt_id: CHEBI:521346 alt_id: CHEBI:5681 def: "A monomethoxyflavanone that has formula C16H14O6." [] synonym: "(-)-hesperetin" RELATED [ChEBI:] synonym: "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "3',5,7-Trihydroxy-4'-methoxyflavanone" RELATED [KEGG COMPOUND:] synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] synonym: "Hesperetin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIONOLUJZLIMTK-AWEZNQCLBH" RELATED InChIKey [ChEBI:] xref: Beilstein:92705 "Beilstein Registry Number" xref: ChemIDplus:520-33-2 "CAS Registry Number" xref: KEGG COMPOUND:520-33-2 "CAS Registry Number" xref: KEGG COMPOUND:C01709 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12140003 "LIPID MAPS instance" is_a: CHEBI:38738 ! monomethoxyflavanone is_a: CHEBI:38739 ! trihydroxyflavanone [Term] id: CHEBI:28231 name: L-Citrulline ester alt_id: CHEBI:21258 alt_id: CHEBI:6204 is_a: CHEBI:46874 ! alpha-amino acid ester [Term] id: CHEBI:28232 name: D-ribose 5-triphosphate alt_id: CHEBI:21084 alt_id: CHEBI:4239 synonym: "[H][C@@](O)(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "D-ribose 5-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-triphosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H13O14P3/c6-1-3(7)5(9)4(8)2-17-21(13,14)19-22(15,16)18-20(10,11)12/h1,3-5,7-9H,2H2,(H,13,14)(H,15,16)(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBGQTWSTXIMEHK-QNTDQIMYDO" RELATED InChIKey [ChEBI:] xref: Beilstein:1717685 "Beilstein Registry Number" xref: ChemIDplus:62746-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C02884 "KEGG COMPOUND" is_a: CHEBI:18159 ! ribose 5-triphosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:28233 name: 2,4,6-Trihydroxybenzophenone alt_id: CHEBI:19335 alt_id: CHEBI:899 is_a: CHEBI:24677 ! hydroxybenzophenone [Term] id: CHEBI:28234 name: (+)-(3S,4R)-3,4-dihydroxy-3,4-dihydrofluorene alt_id: CHEBI:18432 alt_id: CHEBI:4 synonym: "InChI=1/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BEUONYFZDLXHIB-AAEUAGOBBU" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2" RELATED SMILES [ChEBI:] is_a: CHEBI:24059 ! fluorenes [Term] id: CHEBI:28235 name: p-Anisaldehyde alt_id: CHEBI:10619 alt_id: CHEBI:25819 is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:28238 name: indole-3-carbaldehyde alt_id: CHEBI:24807 alt_id: CHEBI:5909 is_a: CHEBI:24828 ! indoles is_a: CHEBI:49104 ! heteroarenecarbaldehyde [Term] id: CHEBI:28239 name: erythromycin E alt_id: CHEBI:23952 alt_id: CHEBI:4845 def: "An erythromycin that has formula C37H65NO14." [] synonym: "(2S,4'R,4aR,5'S,6'S,7R,8S,9R,10R,12R,14R,15R,16S,16aS)-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-15-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]hexadecahydro-5H,11H-spiro[1,3-dioxino[5,4-c]oxacyclotetradecine-2,2'-pyran]-5,11-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1'',16-epoxyerythromycin" RELATED [ChemIDplus:] synonym: "C37H65NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "Erythromycin E" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRUSTPADOGZAML-LMXGZOGMBY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41451-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C06634 "KEGG COMPOUND" is_a: CHEBI:48923 ! erythromycin relationship: has_functional_parent CHEBI:42355 ! erythromycin A [Term] id: CHEBI:28240 name: dichloroacetate alt_id: CHEBI:212872 alt_id: CHEBI:23694 synonym: "[O-]C(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "C2HCl2O2" RELATED FORMULA [ChemIDplus:] synonym: "dichloracetate" RELATED [ChemIDplus:] synonym: "dichloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloroacetate ion" RELATED [ChemIDplus:] synonym: "dichloroacetic acid ion(1-)" RELATED [ChemIDplus:] synonym: "InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1/fC2HCl2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTHNDFMNIQAHM-LUGZKVCACF" RELATED InChIKey [ChEBI:] xref: ChEBI:c0012 "UM-BBD compID" xref: ChemIDplus:13425-80-4 "CAS Registry Number" xref: ChemIDplus:3903873 "Beilstein Registry Number" xref: Gmelin:200685 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:36386 ! dichloroacetic acid [Term] id: CHEBI:28241 name: papaverine alt_id: CHEBI:25852 alt_id: CHEBI:7918 is_a: CHEBI:22750 ! benzylisoquinoline alkaloid [Term] id: CHEBI:28242 name: 4'-Hydroxy-3'-prenylacetophenone alt_id: CHEBI:1731 alt_id: CHEBI:20255 is_a: CHEBI:22187 ! acetophenones [Term] id: CHEBI:28243 name: octacosan-1-ol alt_id: CHEBI:25625 alt_id: CHEBI:7721 def: "A fatty alcohol that has formula C28H58O." [] synonym: "1-Octacosanol" RELATED [KEGG COMPOUND:] synonym: "C28H58O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CNNRPFQICPFDPO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "montanyl alcohol" RELATED [ChemIDplus:] synonym: "n-octacosanol" RELATED [ChEBI:] synonym: "octacosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Octacosan-1-ol" EXACT [KEGG COMPOUND:] synonym: "Octacosanol" RELATED [KEGG COMPOUND:] synonym: "octacosyl alcohol" RELATED [ChemIDplus:] xref: Beilstein:1786879 "Beilstein Registry Number" xref: ChemIDplus:557-61-9 "CAS Registry Number" xref: KEGG COMPOUND:557-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C08387 "KEGG COMPOUND" xref: LIPID MAPS:LMFA05000003 "LIPID MAPS instance" is_a: CHEBI:24026 ! fatty alcohol [Term] id: CHEBI:28244 name: 6-(1,2-dihydroxy-1-methyl-3-triphosphooxypropyl)-7-methyl-7,8-dihydropterin alt_id: CHEBI:20683 alt_id: CHEBI:2159 is_a: CHEBI:28670 ! neopterin is_a: CHEBI:36942 ! pterin phosphate is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:28245 name: (S)-2-amino-6-oxopimelic acid alt_id: CHEBI:13050 alt_id: CHEBI:21193 alt_id: CHEBI:21199 alt_id: CHEBI:39757 alt_id: CHEBI:6159 def: "An oxo dicarboxylic acid that has formula C7H11NO5." [] synonym: "(2S)-2-amino-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-6-oxoheptanedioic acid" RELATED [ChemIDplus:] synonym: "2-AMINO-6-OXOPIMELIC ACID" RELATED [PDBeChem:] synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKCSFKLWNHUBDY-OKQVBZQWDX" RELATED InChIKey [ChEBI:] synonym: "L-2-Amino-6-oxoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "L-2-Amino-6-oxopimelate" RELATED [KEGG COMPOUND:] synonym: "L-alpha-amino-epsilon-keto-pimelic acid" RELATED [ChemIDplus:] synonym: "N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:75650-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C03871 "KEGG COMPOUND" xref: PDBeChem:26P "PDBeChem" is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: has_functional_parent CHEBI:30531 ! pimelic acid relationship: is_conjugate_acid_of CHEBI:58556 ! (S)-2-amino-6-oxopimelate [Term] id: CHEBI:28246 name: alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21431 alt_id: CHEBI:6396 is_a: CHEBI:23073 ! glycopentaosylceramide is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide [Term] id: CHEBI:28247 name: 11beta-hydroxyprogesterone alt_id: CHEBI:19133 alt_id: CHEBI:737 def: "A 11beta-hydroxy steroid that has formula C21H30O3." [] synonym: "(11beta)-11-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11beta-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "21-deoxycorticosterone" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFZHCUBIASXHPK-ATWVFEABBY" RELATED InChIKey [ChEBI:] xref: Beilstein:2062114 "Beilstein Registry Number" xref: ChemIDplus:600-57-7 "CAS Registry Number" xref: KEGG COMPOUND:600-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C05498 "KEGG COMPOUND" is_a: CHEBI:35346 ! 11beta-hydroxy steroid relationship: has_functional_parent CHEBI:17026 ! progesterone [Term] id: CHEBI:28248 name: 2-deoxystreptidine alt_id: CHEBI:1091 alt_id: CHEBI:19571 synonym: "1,1'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxystreptidine" EXACT [KEGG COMPOUND:] synonym: "C8H18N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/t2-,3+,4+,5-,6-/f/h9,11,13-14H,10,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PYSUDYHJSLFULD-CVXMCSBZDW" RELATED InChIKey [ChEBI:] synonym: "N,N'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=N)N[C@@H]1C[C@H](NC(N)=N)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02628 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27405 ! streptidine [Term] id: CHEBI:28249 name: 2-hydroxy-5-methyl-cis,cis-muconic acid alt_id: CHEBI:1130 alt_id: CHEBI:19613 relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid [Term] id: CHEBI:28250 name: 6-O-acetyl-beta-D-galactoside alt_id: CHEBI:13616 alt_id: CHEBI:20694 alt_id: CHEBI:2167 synonym: "6-Acetyl-beta-D-galactoside" RELATED [KEGG COMPOUND:] synonym: "6-O-acetyl-beta-D-galactosides" RELATED [ChEBI:] synonym: "C8H13O7R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03773 "KEGG COMPOUND" is_a: CHEBI:28034 ! beta-D-galactoside [Term] id: CHEBI:28251 name: 3-carboxymethylmuconic acid alt_id: CHEBI:1469 alt_id: CHEBI:19977 def: "Muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group." [] synonym: "3-(carboxymethyl)hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxymethylmuconate" RELATED [KEGG COMPOUND:] synonym: "[H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YISIGATXJQLDCC-KPFGWCCYCI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05592 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_functional_parent CHEBI:38407 ! muconic acid [Term] id: CHEBI:28253 name: N-Acetyl-L-phenylalanyl-L-diiodotyrosine alt_id: CHEBI:21559 alt_id: CHEBI:7156 is_a: CHEBI:23796 ! diiodotyrosine is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:28254 name: 3-hydroxy-3-methyloxindole alt_id: CHEBI:1600 alt_id: CHEBI:20130 def: "A methylindole that has formula C9H9NO2." [] synonym: "1,3-dihydro-3-hydroxy-3-methyl-2H-indol-2-one" RELATED [ChemIDplus:] synonym: "3-hydroxy-3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methyloxindole" EXACT [ChemIDplus:] synonym: "3-Methyldioxyindole" RELATED [KEGG COMPOUND:] synonym: "C9H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(O)C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XCHBYBKNFIOSBB-KZFATGLACH" RELATED InChIKey [ChEBI:] xref: Beilstein:133676 "Beilstein Registry Number" xref: ChemIDplus:3040-34-4 "CAS Registry Number" xref: KEGG COMPOUND:C05834 "KEGG COMPOUND" is_a: CHEBI:24702 ! hydroxyindole is_a: CHEBI:38459 ! oxindole is_a: CHEBI:38460 ! methylindole [Term] id: CHEBI:28255 name: N-glycolyl-D-mannosamine alt_id: CHEBI:21722 alt_id: CHEBI:7288 def: "A N-glycoloylmannosamine that has formula C8H15NO7." [] synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(=O)CO)C=O" RELATED SMILES [ChEBI:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycolyl-D-mannosamine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/t4-,5-,7-,8-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISMNOIMBJZMCCK-BITMZWNEDG" RELATED InChIKey [ChEBI:] synonym: "N-Glycolyl-D-mannosamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03521 "KEGG COMPOUND" is_a: CHEBI:21727 ! N-glycoloylmannosamine [Term] id: CHEBI:28257 name: N-acetyl-alpha-D-galactosaminide alt_id: CHEBI:21572 alt_id: CHEBI:7162 synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*]" RELATED SMILES [ChEBI:] synonym: "N-Acetyl-alpha-D-galactosaminide" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-alpha-D-galactosaminides" RELATED [ChEBI:] xref: KEGG COMPOUND:C04134 "KEGG COMPOUND" is_a: CHEBI:28761 ! N-acetyl-D-galactosaminide [Term] id: CHEBI:28258 name: vomifoliol alt_id: CHEBI:11087 alt_id: CHEBI:18464 alt_id: CHEBI:69 def: "A fenchane monoterpenoid that has formula C13H20O3." [] synonym: "(+/-)-6-hydroxy-3-oxo-alpha-ionol" RELATED [ChEBI:] synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionol" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-AATRIKPKBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2331902 "Beilstein Registry Number" xref: KEGG COMPOUND:C04166 "KEGG COMPOUND" is_a: CHEBI:36739 ! fenchane monoterpenoid [Term] id: CHEBI:28259 name: (S)-3-hydroxyisobutyryl-CoA alt_id: CHEBI:18753 alt_id: CHEBI:399 synonym: "(S)-3-Hydroxyisobutyryl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-3-hydroxyisobutyryl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WWEOGFZEFHPUAM-ZSOQUINVDA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06000 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15479 ! isobutyryl-CoA relationship: has_functional_parent CHEBI:37373 ! (S)-3-hydroxy-2-methylpropanoic acid [Term] id: CHEBI:28260 name: galactose alt_id: CHEBI:24162 alt_id: CHEBI:33933 alt_id: CHEBI:5256 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gal" RELATED [JCBN:] synonym: "galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galactose" EXACT [KEGG COMPOUND:] synonym: "Galaktose" RELATED [ChEBI:] xref: ChemIDplus:26566-61-0 "CAS Registry Number" xref: KEGG COMPOUND:C01582 "KEGG COMPOUND" xref: NIST Chemistry WebBook:26566-61-0 "CAS Registry Number" is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:28261 name: (+)-alpha-pinene alt_id: CHEBI:18437 alt_id: CHEBI:46034 alt_id: CHEBI:52 def: "An alpha-pinene that has formula C10H16." [] synonym: "(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE" RELATED [PDBeChem:] synonym: "(+)-alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" RELATED [KEGG COMPOUND:] synonym: "(1R,5R)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Pinene(dextro)" RELATED [NIST Chemistry WebBook:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@@H]2C[C@H]1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWFGVWFFZKLTI-RKDXNWHRBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7785-70-8 "CAS Registry Number" xref: KEGG COMPOUND:7785-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C06306 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102120012 "LIPID MAPS instance" xref: NIST Chemistry WebBook:7785-70-8 "CAS Registry Number" xref: PDBeChem:TMH "PDBeChem" is_a: CHEBI:36740 ! alpha-pinene relationship: is_enantiomer_of CHEBI:28660 ! (-)-alpha-pinene [Term] id: CHEBI:28262 name: dimethyl sulfoxide alt_id: CHEBI:110009 alt_id: CHEBI:23801 alt_id: CHEBI:42138 alt_id: CHEBI:4612 def: "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents." [] synonym: "(CH3)2SO" RELATED [NIST Chemistry WebBook:] synonym: "(methanesulfinyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(C)=O" RELATED SMILES [ChEBI:] synonym: "dimethyl sulfoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl sulfoxide" RELATED INN [ChemIDplus:] synonym: "Dimethyl sulfoxide" EXACT [KEGG COMPOUND:] synonym: "DIMETHYL SULFOXIDE" EXACT [PDBeChem:] synonym: "dimethyl sulfur oxide" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl sulphoxide" RELATED [ChemIDplus:] synonym: "dimethyli sulfoxidum" RELATED INN [ChemIDplus:] synonym: "Dimethylsulfoxid" RELATED [ChEBI:] synonym: "dimethylsulfoxyde" RELATED INN [ChemIDplus:] synonym: "dimetil sulfoxido" RELATED INN [ChemIDplus:] synonym: "dmso" RELATED [IUPAC:] synonym: "DMSO" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H6OS/c1-4(2)3/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "methylsulfinylmethane" RELATED [ChemIDplus:] synonym: "S(O)Me2" RELATED [ChEBI:] synonym: "sulfinylbis(methane)" RELATED [ChemIDplus:] xref: Beilstein:506008 "Beilstein Registry Number" xref: ChemIDplus:67-68-5 "CAS Registry Number" xref: CiteXplore:11350866 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" xref: DrugBank:DB01093 "DrugBank" xref: Gmelin:1556 "Gmelin Registry Number" xref: KEGG COMPOUND:67-68-5 "CAS Registry Number" xref: KEGG COMPOUND:C11143 "KEGG COMPOUND" xref: KEGG DRUG:D01043 "KEGG DRUG" xref: NIST Chemistry WebBook:67-68-5 "CAS Registry Number" xref: PDBeChem:DMS "PDBeChem" xref: UM-BBD:c0236 "UM-BBD compID" is_a: CHEBI:35813 ! sulfoxide relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:48358 ! polar aprotic solvent [Term] id: CHEBI:28263 name: 2,3,6-Trichlorohydroquinone alt_id: CHEBI:19300 alt_id: CHEBI:867 is_a: CHEBI:27101 ! trichlorohydroquinone [Term] id: CHEBI:28264 name: 3-oxooctanoyl-CoA alt_id: CHEBI:1645 alt_id: CHEBI:20175 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxooctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-oxooctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C29H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WPIVBCGRGVNDDT-LYAJHCIPDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05267 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 ! octanoyl-CoA relationship: has_functional_parent CHEBI:44680 ! 3-oxooctanoic acid [Term] id: CHEBI:28265 name: coenzyme F430 alt_id: CHEBI:23352 alt_id: CHEBI:3808 alt_id: CHEBI:49592 def: "A nickel tetrapyrrole that has formula C42H51N6NiO13." [] synonym: "[H][C@@]12CC3=N[C@@]([H])(C[C@]45NC(=O)C[C@@]4(C)[C@H](CCC(O)=O)C(\\C=C4\\[C@@H](CC(O)=O)[C@H](CCC(O)=O)\\C(N4[Ni])=C4C(=O)CC[C@@]([H])([C@@H]1CC(O)=O)C/4=N2)=N5)[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "C42H51N6NiO13" RELATED FORMULA [ChEBI:] synonym: "coenzyme F430" EXACT [UniProt:] synonym: "Coenzyme F430" EXACT [KEGG COMPOUND:] synonym: "FACTOR 430" RELATED [PDBeChem:] synonym: "Factor F430" RELATED [ChemIDplus:] synonym: "InChI=1/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+1/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1/fC42H51N6O13.Ni/h48,52,54,56,58,60H,43H2;/q-1;m/b24-13-,39-37-;" RELATED InChI [ChEBI:] synonym: "InChIKey=CSIZETLYBMWYQA-PIPXAHKPDP" RELATED InChIKey [ChEBI:] xref: Beilstein:9610411 "Beilstein Registry Number" xref: ChemIDplus:73145-13-8 "CAS Registry Number" xref: COMe:MOL000059 "COMe" xref: Gmelin:20949 "Gmelin Registry Number" xref: KEGG COMPOUND:C05777 "KEGG COMPOUND" xref: PDBeChem:F43 "PDBeChem" is_a: CHEBI:25519 ! nickel tetrapyrrole relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:28266 name: fluorene alt_id: CHEBI:116788 alt_id: CHEBI:24058 alt_id: CHEBI:5112 def: "An ortho-fused tricyclic hydrocarbon that has formula C13H10." [] synonym: "2,2'-Methylenebiphenyl" RELATED [KEGG COMPOUND:] synonym: "9H-fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "Diphenylenemethane" RELATED [KEGG COMPOUND:] synonym: "Fluoren" RELATED [ChEBI:] synonym: "fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NIHNNTQXNPWCJQ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "o-biphenylenemethane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1363491 "Beilstein Registry Number" xref: ChEBI:c0388 "UM-BBD compID" xref: ChemIDplus:86-73-7 "CAS Registry Number" xref: Gmelin:28451 "Gmelin Registry Number" xref: KEGG COMPOUND:86-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C07715 "KEGG COMPOUND" xref: NIST Chemistry WebBook:86-73-7 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:37089 ! ortho-fused tricyclic hydrocarbon [Term] id: CHEBI:282662 name: dodecyltrimethylammonium bromide def: "A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen." [] synonym: "[Br-].CCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "C15H34BrN" RELATED FORMULA [ChEBI:] synonym: "Dctab" RELATED [ChemIDplus:] synonym: "DTAB" RELATED [ChemIDplus:] synonym: "InChI=1/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1/fC15H34N.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJWSAJYUBXQQDR-RMINAUJGCF" RELATED InChIKey [ChEBI:] synonym: "Laurtrimonium bromide" RELATED [ChemIDplus:] synonym: "Lauryltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "LTAB" RELATED [ChemIDplus:] synonym: "Morpan D" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethyl-1-dodecanaminiuim bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyldodecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-Trimethyldodecan-1-ammonium bromide" RELATED [ChemIDplus:] synonym: "N-Lauryl-N,N,N-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethyldodecylammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethyllaurylammonium bromide" RELATED [ChemIDplus:] xref: Beilstein:3597463 "Beilstein Registry Number" xref: ChemIDplus:1119-94-4 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:22925 ! bromide salt is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:41378 ! dodecyltrimethylammonium ion [Term] id: CHEBI:28267 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27196 alt_id: CHEBI:9866 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:28268 name: aurantio-obtusin beta-D-glucoside alt_id: CHEBI:22675 alt_id: CHEBI:2924 alt_id: CHEBI:564868 def: "A beta-D-glucoside that has formula C23H24O12." [] synonym: "4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Aurantio-obtusin beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C23H24O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQYQYAJWKXDTHR-PHVGODQEBB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:129025-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C10303 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:37386 ! aurantio-obtusin [Term] id: CHEBI:28269 name: 6-oxo-prostaglandin E1 alt_id: CHEBI:20735 alt_id: CHEBI:2204 alt_id: CHEBI:331207 synonym: "(13E,15S)-11alpha,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Keto-PGE1" RELATED [KEGG COMPOUND:] synonym: "6-Keto-prostaglandin E1" RELATED [KEGG COMPOUND:] synonym: "6-Ketoprostaglandin E1" RELATED [ChemIDplus:] synonym: "6-Oxo-PGE1" RELATED [ChemIDplus:] synonym: "6-Oxoprostaglandin E1" RELATED [ChemIDplus:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROUDCKODIMKLNO-QZJKVXLTDV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67786-53-2 "CAS Registry Number" xref: KEGG COMPOUND:C05962 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010012 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15544 ! prostaglandin E1 [Term] id: CHEBI:28270 name: 10-hydroxydihydrochelirubine alt_id: CHEBI:19114 alt_id: CHEBI:703 relationship: has_functional_parent CHEBI:17031 ! chelirubine [Term] id: CHEBI:28271 name: hellebrin alt_id: CHEBI:24478 alt_id: CHEBI:5645 def: "A rhamnoside that has formula C36H52O15." [] synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "C36H52O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hellebrigenin 3-O-glucosylrhamnoside" RELATED [KEGG COMPOUND:] synonym: "Hellebrin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSLTSSPIJWEJN-UVOXVOIDBL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13289-18-4 "CAS Registry Number" xref: KEGG COMPOUND:13289-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C08868 "KEGG COMPOUND" is_a: CHEBI:26547 ! rhamnoside is_a: CHEBI:35319 ! O-glycosylglycoside relationship: has_functional_parent CHEBI:38344 ! hellebrigenin [Term] id: CHEBI:28272 name: beta-L-arabinofuranose alt_id: CHEBI:22816 def: "A L-arabinofuranose that has formula C5H10O5." [] synonym: "beta-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-KLVWXMOXBD" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5242094 "Beilstein Registry Number" is_a: CHEBI:6178 ! L-arabinofuranose [Term] id: CHEBI:28273 name: N-acetyl-D-mannosamine 6-phosphate alt_id: CHEBI:21539 alt_id: CHEBI:7142 def: "A N-acyl-D-mannosamine 6-phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1/f/h9,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QDSLHWJDSQGPEE-RHJAUYITDO" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-mannosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-Acetylmannosamine 6-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04257 "KEGG COMPOUND" is_a: CHEBI:16173 ! N-acyl-D-mannosamine 6-phosphate relationship: has_functional_parent CHEBI:27503 ! D-mannosamine relationship: is_conjugate_acid_of CHEBI:58557 ! N-acetyl-D-mannosamine 6-phosphate(2-) [Term] id: CHEBI:28274 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:21616 alt_id: CHEBI:27204 alt_id: CHEBI:9874 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:28275 name: 3,5-dinitro-L-tyrosine alt_id: CHEBI:1408 alt_id: CHEBI:19911 def: "A L-tyrosine derivative that has formula C9H9N3O7." [] synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3,5-dinitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dinitro-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "C9H9N3O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SAZOSDSFLRXREA-GEGGYDGMDY" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3221783 "Beilstein Registry Number" xref: ChemIDplus:18386-16-8 "CAS Registry Number" xref: KEGG COMPOUND:17360-11-1 "CAS Registry Number" xref: KEGG COMPOUND:C03225 "KEGG COMPOUND" is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:28276 name: (S)-3-hydroxyhexanoyl-CoA alt_id: CHEBI:18780 alt_id: CHEBI:419 synonym: "(S)-3-Hydroxyhexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-Hydroxyhexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyhexanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C27H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VAAHKRMGOFIORX-PUDFCYNVDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05268 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37049 ! (S)-3-hydroxyhexanoic acid [Term] id: CHEBI:28277 name: brassinolide alt_id: CHEBI:22920 alt_id: CHEBI:3169 def: "A 2alpha-hydroxy steroid that has formula C28H48O6." [] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone" RELATED [IUPAC:] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "Brassinolide" EXACT [KEGG COMPOUND:] synonym: "C28H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXVMHGVQKLDRKH-KNBKMWSGBW" RELATED InChIKey [ChEBI:] xref: Beilstein:3633298 "Beilstein Registry Number" xref: ChemIDplus:72962-43-7 "CAS Registry Number" xref: KEGG COMPOUND:72962-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C08814 "KEGG COMPOUND" xref: LIPID MAPS:LMST01140001 "LIPID MAPS instance" is_a: CHEBI:22921 ! brassinosteroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36858 ! 2alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36866 ! 23-hydroxy steroid relationship: has_role CHEBI:26157 ! plant growth stimulator relationship: has_role CHEBI:26158 ! phytohormone [Term] id: CHEBI:28278 name: alpha-Neu5Ac-(2->6)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21914 alt_id: CHEBI:7532 is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:28279 name: 6-methylthiopurine alt_id: CHEBI:26973 alt_id: CHEBI:9564 def: "A thiopurine that has formula C6H6N4S." [] synonym: "6-(methylsulfanyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methylmercaptopurine" RELATED [ChemIDplus:] synonym: "6-Methylthiopurine" EXACT [KEGG COMPOUND:] synonym: "6-methylthiopurine" EXACT [ChEBI:] synonym: "C6H6N4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIJIQXGRFSPYQW-FZOZFQFYCX" RELATED InChIKey [ChEBI:] synonym: "Thiopurine S-methylether" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:50-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C03542 "KEGG COMPOUND" is_a: CHEBI:35666 ! thiopurine [Term] id: CHEBI:28280 name: 5-aminoimidazole-4-carboxylic acid alt_id: CHEBI:2029 alt_id: CHEBI:20545 def: "An imidazole-4-carboxylic acid compound having an amino substituent at the 5-position." [] synonym: "4-Amino-5-imidazolecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "5-amino-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-4-imidazole carboxylate" RELATED [KEGG COMPOUND:] synonym: "C4H5N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWCLNQLPYQVWAB-ZKXRSSAFCI" RELATED InChIKey [ChEBI:] synonym: "Nc1[nH]cnc1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:775713 "Beilstein Registry Number" xref: KEGG COMPOUND:C05516 "KEGG COMPOUND" is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:38306 ! imidazole-4-carboxylic acid [Term] id: CHEBI:28281 name: 5-methoxyindole-3-acetic acid alt_id: CHEBI:20600 alt_id: CHEBI:2088 is_a: CHEBI:24803 ! indole-3-acetic acids [Term] id: CHEBI:28282 name: N-benzyloxycarbonyl-L-leucine alt_id: CHEBI:12677 alt_id: CHEBI:21441 alt_id: CHEBI:7064 def: "A L-leucine derivative that has formula C14H19NO4." [] synonym: "C14H19NO4" RELATED FORMULA [ChEBI:] synonym: "C14H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbobenzoxy-L-leucine" RELATED [ChemIDplus:] synonym: "Carbobenzyloxy-L-leucine" RELATED [ChemIDplus:] synonym: "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=USPFMEKVPDBMCG-VYSIWCKPDS" RELATED InChIKey [ChEBI:] synonym: "N(alpha)-Benzyloxycarbonyl-L-leucine" RELATED [KEGG COMPOUND:] synonym: "N-((Phenylmethoxy)carbonyl)-L-leucine" RELATED [ChemIDplus:] synonym: "N-benzyloxycarbonyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2018-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C04335 "KEGG COMPOUND" is_a: CHEBI:25018 ! L-leucine derivative relationship: is_conjugate_acid_of CHEBI:58558 ! N-benzyloxycarbonyl-L-leucinate [Term] id: CHEBI:28283 name: capsidiol alt_id: CHEBI:23001 alt_id: CHEBI:3377 def: "An eremophilane sesquiterpenoid that has formula C15H24O2." [] synonym: "(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3R,4S,4aR,6R)-6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" RELATED [IUPAC:] synonym: "1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "Capsidiol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXXSHQYDJWZXPB-OKNSCYNVBL" RELATED InChIKey [ChEBI:] xref: Beilstein:2331764 "Beilstein Registry Number" xref: ChemIDplus:37208-05-2 "CAS Registry Number" xref: KEGG COMPOUND:37208-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C09627 "KEGG COMPOUND" is_a: CHEBI:36753 ! eremophilane sesquiterpenoid relationship: has_functional_parent CHEBI:23925 ! (+)-5-epi-aristolochene relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:28284 name: N(6),N(6)-dimethyladenosine alt_id: CHEBI:21856 alt_id: CHEBI:7404 def: "A methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase." [] synonym: "6-(Dimethylamino)purine ribonucleoside" RELATED [NIST Chemistry WebBook:] synonym: "6-(Dimethylamino)purine riboside" RELATED [NIST Chemistry WebBook:] synonym: "6-Dimethyladenosine" RELATED [NIST Chemistry WebBook:] synonym: "6-Dimethylaminopurine D-riboside" RELATED [NIST Chemistry WebBook:] synonym: "6-N-Dimethyladenosine" RELATED [NIST Chemistry WebBook:] synonym: "C12H17N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVGPGNPCZPYCLK-WOUKDFQIBV" RELATED InChIKey [ChEBI:] synonym: "N(6),N(6)-Dimethyladenosine" EXACT [ChemIDplus:] synonym: "N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Dimethyladenosine" RELATED [ChemIDplus:] synonym: "N6,N6-Dimethyladenosine" RELATED [KEGG COMPOUND:] synonym: "N6-Dimethyladenosine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:93906 "Beilstein Registry Number" xref: ChemIDplus:2620-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C03416 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2620-62-4 "CAS Registry Number" is_a: CHEBI:25273 ! methyladenosine relationship: has_functional_parent CHEBI:16335 ! adenosine [Term] id: CHEBI:28285 name: Oligomycin A alt_id: CHEBI:25674 alt_id: CHEBI:7750 is_a: CHEBI:25675 ! oligomycin [Term] id: CHEBI:28286 name: cyclohexane-1,4-dione alt_id: CHEBI:18929 alt_id: CHEBI:535 def: "A cyclohexanedione that has formula C6H8O2." [] synonym: "1,4-Cyclohexanedione" RELATED [KEGG COMPOUND:] synonym: "1,4-dioxocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclohexane-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DCZFGQYXRKMVFG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "tetrahydroquinone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:774152 "Beilstein Registry Number" xref: ChEBI:c0554 "UM-BBD compID" xref: ChemIDplus:637-88-7 "CAS Registry Number" xref: Gmelin:101292 "Gmelin Registry Number" xref: KEGG COMPOUND:637-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C08063 "KEGG COMPOUND" xref: NIST Chemistry WebBook:637-88-7 "CAS Registry Number" is_a: CHEBI:23478 ! cyclohexanedione [Term] id: CHEBI:28287 name: alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22085 alt_id: CHEBI:9792 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36642 ! glycohexaosylceramide [Term] id: CHEBI:28288 name: 5-chloro-3-methylcatechol alt_id: CHEBI:2044 alt_id: CHEBI:20559 def: "A methylcatechol that has formula C7H7ClO2." [] synonym: "5-chloro-3-methyl-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "5-chloro-3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Chloro-3-methylcatechol" EXACT [KEGG COMPOUND:] synonym: "C7H7ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(Cl)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DEMKYMVOIBWYAM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:2327399 "Beilstein Registry Number" xref: ChemIDplus:31934-88-0 "CAS Registry Number" xref: KEGG COMPOUND:C03591 "KEGG COMPOUND" is_a: CHEBI:23138 ! chlorocatechol is_a: CHEBI:25289 ! methylcatechols [Term] id: CHEBI:28289 name: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine alt_id: CHEBI:13464 alt_id: CHEBI:13484 alt_id: CHEBI:22130 def: "A UDP-glycopeptide that has formula C34H55N7O24P2." [] synonym: "C34H55N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1/f/h36-40,45,53,56,58H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLNOPSGEZLGFAH-GYUHYOSMDR" RELATED InChIKey [ChEBI:] xref: ChEBI:C04700 "KEGG COMPOUND" is_a: CHEBI:35257 ! UDP-glycopeptide relationship: has_functional_parent CHEBI:16970 ! UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid relationship: is_conjugate_acid_of CHEBI:58559 ! UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-) [Term] id: CHEBI:28291 name: 3-hydroxyisovaleryl-CoA alt_id: CHEBI:1545 alt_id: CHEBI:20073 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methylbutanoyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutyryl-CoA" RELATED [ChEBI:] synonym: "3-Hydroxyisovaleryl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyisovaleryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEVZKILCBDEOBT-OKWBOVOGDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05998 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: has_functional_parent CHEBI:37084 ! 3-hydroxyisovaleric acid [Term] id: CHEBI:28292 name: gentamycin C2 alt_id: CHEBI:24211 alt_id: CHEBI:5311 def: "A gentamycin C that has formula C20H41N5O7." [] synonym: "(1R,2S,3R,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(N)[C@]1([H])CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1" RELATED SMILES [ChEBI:] synonym: "C20H41N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gentamicin C2" RELATED [KEGG COMPOUND:] synonym: "Gentamycin C2" EXACT [ChemIDplus:] synonym: "InChI=1/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUFIWSHGXVLULG-JYDJLPLMBR" RELATED InChIKey [ChEBI:] synonym: "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] xref: ChemIDplus:25876-11-3 "CAS Registry Number" xref: KEGG COMPOUND:25876-11-3 "CAS Registry Number" xref: KEGG COMPOUND:C02033 "KEGG COMPOUND" is_a: CHEBI:28417 ! gentamycin C [Term] id: CHEBI:28293 name: (S)-1-aminopropan-2-yl phosphate alt_id: CHEBI:21185 alt_id: CHEBI:6150 def: "A 1-aminopropan-2-yl phosphate that has formula C3H10NO4P." [] synonym: "(1S)-2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "(2S)-1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBOLZUJJGUZUDC-KYQVMWTHDY" RELATED InChIKey [ChEBI:] synonym: "L-1-Aminopropan-2-ol O-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04126 "KEGG COMPOUND" is_a: CHEBI:19029 ! 1-aminopropan-2-yl phosphate relationship: is_enantiomer_of CHEBI:28390 ! (R)-1-aminopropan-2-yl phosphate [Term] id: CHEBI:28294 name: dTDP-4-acetamido-4,6-dideoxy-D-glucose alt_id: CHEBI:10505 alt_id: CHEBI:23538 synonym: "C18H29N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1/f/h19-20,28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXQWYBLXUELDA-NIULPROXDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06018 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 ! dTDP-D-glucose [Term] id: CHEBI:28295 name: 2-deoxystreptamine alt_id: CHEBI:1087 alt_id: CHEBI:19570 alt_id: CHEBI:311348 alt_id: CHEBI:41702 synonym: "(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxystreptamine" EXACT [KEGG COMPOUND:] synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=DTFAJAKTSMLKAT-JDCCYXBGBX" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2802188 "Beilstein Registry Number" xref: ChemIDplus:2037-48-1 "CAS Registry Number" xref: KEGG COMPOUND:2037-48-1 "CAS Registry Number" xref: KEGG COMPOUND:C02627 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27955 ! streptamine [Term] id: CHEBI:28296 name: L-alpha-glutamyl phosphate alt_id: CHEBI:12335 alt_id: CHEBI:21310 alt_id: CHEBI:6229 def: "An alpha-glutamyl phosphate that has formula C5H10NO7P." [] synonym: "(4S)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m0/s1/f/h7,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHMNHCAJNORJNE-NFNHBJDJDO" RELATED InChIKey [ChEBI:] synonym: "L-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "L-Glutamyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05765 "KEGG COMPOUND" is_a: CHEBI:50163 ! alpha-glutamyl phosphate relationship: is_conjugate_acid_of CHEBI:58560 ! L-alpha-glutamyl phosphate(2-) relationship: is_enantiomer_of CHEBI:28459 ! D-alpha-glutamyl phosphate [Term] id: CHEBI:28297 name: hydantoin-5-propionic acid alt_id: CHEBI:24626 alt_id: CHEBI:5774 is_a: CHEBI:24628 ! imidazolidine-2,4-dione relationship: has_functional_parent CHEBI:27612 ! hydantoin relationship: is_conjugate_acid_of CHEBI:24627 ! hydantoin-5-propionate [Term] id: CHEBI:28298 name: 2,2',4,4',5-pentachlorodiphenyl ether alt_id: CHEBI:19278 alt_id: CHEBI:854 is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:28299 name: quercetin 3-O-beta-D-glucoside alt_id: CHEBI:26478 alt_id: CHEBI:8702 def: "A beta-D-glucoside that has formula C21H20O12." [] synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside" RELATED [ChemIDplus:] synonym: "[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C21H20O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPJZLUXFQFQYAI-GNPVFZCLBD" RELATED InChIKey [ChEBI:] synonym: "Isoquercitrin" RELATED [KEGG COMPOUND:] synonym: "Isoquercitroside" RELATED [ChemIDplus:] synonym: "Isotrifoliin" RELATED [KEGG COMPOUND:] synonym: "Quercetin 3-O-glucoside" RELATED [KEGG COMPOUND:] xref: ChemIDplus:21637-25-2 "CAS Registry Number" xref: KEGG COMPOUND:21637-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C05623 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:16243 ! quercetin [Term] id: CHEBI:28300 name: glutamine alt_id: CHEBI:24316 alt_id: CHEBI:374346 alt_id: CHEBI:5432 def: "An alpha-amino acid that has formula C5H10N2O3." [] synonym: "2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "glutamic acid gamma-amide" RELATED [ChEBI:] synonym: "Glutamin" RELATED [ChEBI:] synonym: "glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutamine" EXACT [KEGG COMPOUND:] synonym: "Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "Hgln" RELATED [IUPAC:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-HDAMEQSMCZ" RELATED InChIKey [ChEBI:] synonym: "NC(CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723795 "Beilstein Registry Number" xref: ChemIDplus:585-21-7 "CAS Registry Number" xref: ChemIDplus:6899-04-3 "CAS Registry Number" xref: Gmelin:27318 "Gmelin Registry Number" xref: KEGG COMPOUND:C00303 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50331 ! 3-amino-3-oxopropyl group relationship: is_conjugate_acid_of CHEBI:32678 ! glutaminate relationship: is_conjugate_base_of CHEBI:32679 ! glutaminium [Term] id: CHEBI:28301 name: o-Benzosemiquinone alt_id: CHEBI:10608 alt_id: CHEBI:25616 is_a: CHEBI:22730 ! benzosemiquinones [Term] id: CHEBI:28302 name: glucuronoarabinoxylan alt_id: CHEBI:24299 alt_id: CHEBI:5426 is_a: CHEBI:22603 ! arabinoxylans [Term] id: CHEBI:28303 name: 2-chlorobenzoate alt_id: CHEBI:11540 alt_id: CHEBI:19505 def: "A chlorobenzoate that has formula C7H4ClO2." [] synonym: "2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4ClO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKCLCGXPQILATA-UCTCPSKUCS" RELATED InChIKey [ChEBI:] synonym: "o-chlorobenzoate" RELATED [ChEBI:] synonym: "oCl-benzoate anion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1869218 "Beilstein Registry Number" xref: ChEBI:C02357 "KEGG COMPOUND" xref: ChEBI:c0355 "UM-BBD compID" xref: Gmelin:131215 "Gmelin Registry Number" is_a: CHEBI:23133 ! chlorobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:30793 ! 2-chlorobenzoic acid [Term] id: CHEBI:28304 name: heparin alt_id: CHEBI:24501 alt_id: CHEBI:5664 synonym: "(C26H40N2O36S5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Bemiparin" RELATED [ChemIDplus:] synonym: "Certoparin" RELATED [ChemIDplus:] synonym: "Cy 222" RELATED [ChemIDplus:] synonym: "Enoxaparin" RELATED [KEGG COMPOUND:] synonym: "Fluxum" RELATED [ChemIDplus:] synonym: "Heparin" EXACT [KEGG COMPOUND:] synonym: "Heparinic acid" RELATED [ChemIDplus:] synonym: "Parnaparin" RELATED [ChemIDplus:] synonym: "Reviparin" RELATED [ChemIDplus:] synonym: "Sandoparin" RELATED [ChemIDplus:] xref: ChemIDplus:9005-49-6 "CAS Registry Number" xref: DrugBank:DB01109 "DrugBank" xref: KEGG COMPOUND:9005-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C00374 "KEGG COMPOUND" is_a: CHEBI:24505 ! heparins [Term] id: CHEBI:28305 name: 2-Oxoacid oxime alt_id: CHEBI:1246 alt_id: CHEBI:19735 is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:28306 name: semicarbazide alt_id: CHEBI:178715 alt_id: CHEBI:26644 alt_id: CHEBI:9102 def: "A hydrazine that has formula CH5N3O." [] synonym: "Aminoharnstoff" RELATED [ChEBI:] synonym: "Aminourea" RELATED [KEGG COMPOUND:] synonym: "Carbamidsaeurehydrazid" RELATED [ChEBI:] synonym: "Carbamoylhydrazine" RELATED [KEGG COMPOUND:] synonym: "carbamylhydrazine" RELATED [ChemIDplus:] synonym: "carbazamide" RELATED [ChemIDplus:] synonym: "CH5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrazinecarboxamide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/f/h4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DUIOPKIIICUYRZ-QNIGSVHNCR" RELATED InChIKey [ChEBI:] synonym: "NNC(N)=O" RELATED SMILES [ChEBI:] synonym: "Semicarbazide" EXACT [KEGG COMPOUND:] synonym: "Semikarbazid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:506319 "Beilstein Registry Number" xref: ChemIDplus:57-56-7 "CAS Registry Number" xref: Gmelin:100758 "Gmelin Registry Number" xref: KEGG COMPOUND:57-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C02077 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-56-7 "CAS Registry Number" is_a: CHEBI:24631 ! hydrazines is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:28307 name: precorrin-3A alt_id: CHEBI:14871 alt_id: CHEBI:26221 alt_id: CHEBI:8371 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework." [] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H50N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C2\\N\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1/f/h48,50,52,54,56,58,60,62H" RELATED InChI [ChEBI:] synonym: "InChIKey=AILJETHLKULYHE-VUGHAZHGDB" RELATED InChIKey [ChEBI:] synonym: "Precorrin 3A" RELATED [KEGG COMPOUND:] xref: Beilstein:7070339 "Beilstein Registry Number" xref: KEGG COMPOUND:C05772 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin relationship: is_conjugate_acid_of CHEBI:58561 ! precorrin-3A(7-) [Term] id: CHEBI:28308 name: 2-dimethylamino-5,6-dimethylpyrimidin-4-ol alt_id: CHEBI:1092 alt_id: CHEBI:19572 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:28309 name: xylobiose alt_id: CHEBI:10080 alt_id: CHEBI:27342 is_a: CHEBI:35380 ! glycosylxylose [Term] id: CHEBI:28310 name: 1D-3-O-methyl-myo-inositol alt_id: CHEBI:11348 alt_id: CHEBI:1614 alt_id: CHEBI:19949 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-3-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-3-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "3-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-ABXOWTNVBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03660 "KEGG COMPOUND" is_a: CHEBI:25270 ! methyl myo-inositols [Term] id: CHEBI:28311 name: indol-3-ylacetaldoxime alt_id: CHEBI:24799 alt_id: CHEBI:5903 def: "An aldoxime that has formula C10H10N2O." [] synonym: "1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(Cc1c[nH]c2ccccc12)=NO" RELATED SMILES [ChEBI:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLIGRGHTISHYNH-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "indole-3-acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "Indole-3-acetaldoxime" RELATED [KEGG COMPOUND:] xref: Beilstein:1528281 "Beilstein Registry Number" xref: ChemIDplus:2776-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C05836 "KEGG COMPOUND" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:28312 name: chlorhexidine gluconate alt_id: CHEBI:23112 alt_id: CHEBI:3615 def: "A D-gluconate adduct that has formula C34H54Cl2N10O14." [] synonym: "1,1'-hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate" RELATED [ChemIDplus:] synonym: "C22H30Cl2N10.2C6H12O7" RELATED FORMULA [ChEBI:] synonym: "C34H54Cl2N10O14" RELATED FORMULA [ChEBI:] synonym: "chlorhexidine D-digluconate" RELATED [ChemIDplus:] synonym: "chlorhexidine di-D-gluconate" RELATED [ChemIDplus:] synonym: "chlorhexidine digluconate" RELATED [KEGG DRUG:] synonym: "chlorhexidine gluconate" EXACT [KEGG DRUG:] synonym: "Hibiclens" RELATED [KEGG DRUG:] synonym: "InChI=1/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1/f/h25-34H;2*12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZIYKJHYYHPJIB-ZGMPVOHFDW" RELATED InChIKey [ChEBI:] synonym: "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]--D-gluconic acid (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "Peridex" RELATED [KEGG DRUG:] xref: Beilstein:4348068 "Beilstein Registry Number" xref: KEGG DRUG:18472-51-0 "CAS Registry Number" xref: KEGG DRUG:D00858 "KEGG DRUG" is_a: CHEBI:20984 ! D-gluconate adduct is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:3614 ! chlorhexidine relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:28313 name: nornicotine alt_id: CHEBI:100116 alt_id: CHEBI:25594 alt_id: CHEBI:7634 synonym: "(S)-1'-demethylnicotine" RELATED [NIST Chemistry WebBook:] synonym: "1'-demethyl nicotine" RELATED [ChemIDplus:] synonym: "3-[(2S)-pyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CN[C@@H](C1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "C9H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYKUKUCHPMASKF-VIFPVBQEBM" RELATED InChIKey [ChEBI:] synonym: "l-nor-nicotine" RELATED [ChemIDplus:] synonym: "Nornicotine" EXACT [KEGG COMPOUND:] synonym: "S-(-)-nornicotine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:81966 "Beilstein Registry Number" xref: ChemIDplus:494-97-3 "CAS Registry Number" xref: KEGG COMPOUND:494-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C06524 "KEGG COMPOUND" xref: NIST Chemistry WebBook:494-97-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:18723 ! nicotine [Term] id: CHEBI:28314 name: 6-methoxyluteolin 7-alpha-L-rhamnoside alt_id: CHEBI:20739 alt_id: CHEBI:2211 def: "An alpha-L-rhamnoside that has formula C22H22O11." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxyluteolin 7-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C22H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXCXDWDJBSJZOU-CKPDRDNLBE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:35682-55-4 "CAS Registry Number" xref: KEGG COMPOUND:C10104 "KEGG COMPOUND" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:28315 name: alloxanthine alt_id: CHEBI:22360 alt_id: CHEBI:2603 def: "A pyrazolopyrimidine that has formula C5H4N4O2." [] synonym: "1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Alloxanthine" EXACT [KEGG COMPOUND:] synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXNFUBHNUDHIGC-XRCGAZDNCP" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]c2[nH]ncc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Oxipurinol" RELATED [KEGG COMPOUND:] synonym: "Oxoallopurinol" RELATED [ChemIDplus:] synonym: "Oxypurinol" RELATED [KEGG COMPOUND:] xref: Beilstein:139956 "Beilstein Registry Number" xref: ChemIDplus:2465-59-0 "CAS Registry Number" xref: KEGG COMPOUND:2465-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C07599 "KEGG COMPOUND" xref: KEGG DRUG:D02365 "KEGG DRUG" is_a: CHEBI:38669 ! pyrazolopyrimidine relationship: has_role CHEBI:35634 ! xanthine oxidase inhibitor [Term] id: CHEBI:283155 name: 6-(2,6-dichlorophenyl)-2-\{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one alt_id: CHEBI:47601 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:28316 name: (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide 2'-phosphate alt_id: CHEBI:18610 alt_id: CHEBI:257 is_a: CHEBI:26915 ! tetrahydronicotinamide adenine dinucleotide phosphate [Term] id: CHEBI:28317 name: 3-aminobutanoyl-CoA alt_id: CHEBI:1453 alt_id: CHEBI:19964 def: "An acyl-CoA that has formula C25H43N8O17P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminobutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CCSDHAPTHIKZLY-YVQFDZQGDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05117 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: has_functional_parent CHEBI:37081 ! 3-aminobutanoic acid [Term] id: CHEBI:28318 name: 3,6-dichlorocatechol alt_id: CHEBI:1415 alt_id: CHEBI:19916 def: "A dichlorocatechol that has formula C6H4Cl2O2." [] synonym: "3,6-dichloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3,6-dichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Dichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "3,6-dichloropyrocatechol" RELATED [UM-BBD:] synonym: "C6H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLCABUKQCUOXNU-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)ccc(Cl)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:1867514 "Beilstein Registry Number" xref: ChEBI:c0590 "UM-BBD compID" xref: ChemIDplus:3938-16-7 "CAS Registry Number" xref: KEGG COMPOUND:3938-16-7 "CAS Registry Number" xref: KEGG COMPOUND:C07094 "KEGG COMPOUND" is_a: CHEBI:23699 ! dichlorocatechol [Term] id: CHEBI:28319 name: L-fucopyranose 1-phosphate alt_id: CHEBI:12212 alt_id: CHEBI:21294 alt_id: CHEBI:6218 def: "A deoxyaldohexose phosphate that has formula C6H13O8P." [] synonym: "6-deoxy-1-O-phosphono-L-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-L-galactose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6?/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTVXQARCLQPGIR-TYINMKRGDF" RELATED InChIKey [ChEBI:] synonym: "L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fucose 1-phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:4255068 "Beilstein Registry Number" xref: KEGG COMPOUND:C02985 "KEGG COMPOUND" is_a: CHEBI:23627 ! deoxyaldohexose phosphate relationship: has_functional_parent CHEBI:2181 ! L-fucopyranose [Term] id: CHEBI:28320 name: tetrahydrocortisol alt_id: CHEBI:27249 alt_id: CHEBI:9900 def: "A 21-hydroxy steroid that has formula C21H34O5." [] synonym: "3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,5beta-Tetrahydrocortisol" RELATED [ChemIDplus:] synonym: "5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one" RELATED [KEGG COMPOUND:] synonym: "5beta-Tetrahydrocortisol" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C21H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AODPIQQILQLWGS-GXBDJPPSBG" RELATED InChIKey [ChEBI:] synonym: "Tetrahydrohydrocortisone" RELATED [ChEBI:] synonym: "Urocortisol" RELATED [KEGG COMPOUND:] xref: Beilstein:2628640 "Beilstein Registry Number" xref: ChemIDplus:53-02-1 "CAS Registry Number" xref: KEGG COMPOUND:53-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C05472 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030099 "LIPID MAPS instance" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid relationship: has_parent_hydride CHEBI:20674 ! 5beta-pregnane [Term] id: CHEBI:28321 name: flavonol 3-O-D-xylosyl-D-galactoside alt_id: CHEBI:24047 alt_id: CHEBI:5081 def: "A xylosylgalactoside that has formula C26H28O12." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Flavonol 3-O-D-xylosylgalactoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25?,26?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBUWNMMELNULIT-OFIMPLMVBU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04193 "KEGG COMPOUND" is_a: CHEBI:27351 ! xylosylgalactoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:28322 name: (+)-coniine alt_id: CHEBI:23373 alt_id: CHEBI:3860 def: "A piperidine alkaloid that has formula C8H17N." [] synonym: "(+)-Coniine" EXACT [KEGG COMPOUND:] synonym: "(2S)-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-Coniine" RELATED [ChemIDplus:] synonym: "(S)-beta-Propylpiperidine" RELATED [ChemIDplus:] synonym: "C8H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H]1CCCCN1" RELATED SMILES [ChEBI:] synonym: "Cicutine" RELATED [ChemIDplus:] synonym: "Coniine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDNUANOUGZGEPO-QMMMGPOBBO" RELATED InChIKey [ChEBI:] xref: Beilstein:79906 "Beilstein Registry Number" xref: KEGG COMPOUND:458-88-8 "CAS Registry Number" xref: KEGG COMPOUND:C06523 "KEGG COMPOUND" is_a: CHEBI:26147 ! piperidine alkaloid [Term] id: CHEBI:28323 name: Caffeic aldehyde alt_id: CHEBI:22981 alt_id: CHEBI:3294 is_a: CHEBI:23245 ! cinnamaldehydes [Term] id: CHEBI:28324 name: 11-deoxycortisol alt_id: CHEBI:113322 alt_id: CHEBI:19124 alt_id: CHEBI:206494 alt_id: CHEBI:519443 alt_id: CHEBI:714 def: "A deoxycortisol that has formula C21H30O4." [] synonym: "11-Deoxycortisol" EXACT [KEGG COMPOUND:] synonym: "11-desoxy-17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "17,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cortodoxone" RELATED [ChemIDplus:] synonym: "InChI=1/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBHBVVOGNECLV-OBQKJFGGBG" RELATED InChIKey [ChEBI:] xref: Beilstein:2511358 "Beilstein Registry Number" xref: ChemIDplus:152-58-9 "CAS Registry Number" xref: KEGG COMPOUND:152-58-9 "CAS Registry Number" xref: KEGG COMPOUND:C05488 "KEGG COMPOUND" xref: KEGG DRUG:D03595 "KEGG DRUG" xref: LIPID MAPS:LMST02030086 "LIPID MAPS instance" is_a: CHEBI:23618 ! deoxycortisol [Term] id: CHEBI:28325 name: (S)-3-hydroxydecanoyl-CoA alt_id: CHEBI:18779 alt_id: CHEBI:418 def: "An acyl-CoA that has formula C31H54N7O18P3S." [] synonym: "(S)-3-Hydroxydecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-Hydroxydecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxydecanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "C31H54N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HIVSMYZAMUNFKZ-XYZYANJTDP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79171-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C05264 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:30813 ! decanoic acid relationship: has_functional_parent CHEBI:37371 ! (S)-3-hydroxydecanoic acid [Term] id: CHEBI:28326 name: 2-dehydro-D-xylonate alt_id: CHEBI:1069 alt_id: CHEBI:19542 def: "A xylonate that has formula C5H7O6." [] synonym: "2-Dehydro-D-xylonate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H7O6" RELATED FORMULA [ChEBI:] synonym: "D-threo-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/t2-,3+/m1/s1/fC5H7O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKOHBIIOWAKHMF-JTLALGEUDP" RELATED InChIKey [ChEBI:] xref: Beilstein:6633130 "Beilstein Registry Number" xref: KEGG COMPOUND:C02928 "KEGG COMPOUND" is_a: CHEBI:24961 ! ketoaldonate is_a: CHEBI:27346 ! xylonates relationship: has_functional_parent CHEBI:17746 ! D-xylonate [Term] id: CHEBI:28327 name: naringenin 7-O-beta-D-glucoside alt_id: CHEBI:25485 alt_id: CHEBI:545798 alt_id: CHEBI:565046 alt_id: CHEBI:581155 alt_id: CHEBI:7484 def: "A flavanone 7-O-beta-D-glucoside that has formula C21H22O10." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C21H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLIKSSGEMUFQOK-SFTVRKLSBO" RELATED InChIKey [ChEBI:] synonym: "Naringenin 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Prunin" RELATED [KEGG COMPOUND:] xref: Beilstein:66743 "Beilstein Registry Number" xref: ChemIDplus:529-55-5 "CAS Registry Number" xref: KEGG COMPOUND:529-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C09099 "KEGG COMPOUND" is_a: CHEBI:13637 ! flavanone 7-O-beta-D-glucoside relationship: has_functional_parent CHEBI:17846 ! (S)-naringenin [Term] id: CHEBI:28328 name: D-galactosamine alt_id: CHEBI:20951 alt_id: CHEBI:4135 alt_id: CHEBI:447526 def: "The D-stereoisomer of galactosamine." [] synonym: "2-amino-2-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-2-deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "[H][C@](N)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2-Amino-2-deoxygalactose" RELATED [ChemIDplus:] synonym: "D-Chondrosamine" RELATED [KEGG COMPOUND:] synonym: "D-Galactosamine" EXACT [KEGG COMPOUND:] synonym: "D-GalN" RELATED [JCBN:] synonym: "Galactosamine" RELATED [ChemIDplus:] synonym: "InChI=1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZHXIRIBWMQPQF-KCDKBNATBY" RELATED InChIKey [ChEBI:] xref: ChEMBL:16530410 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:7535-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C02262 "KEGG COMPOUND" is_a: CHEBI:24156 ! galactosamine [Term] id: CHEBI:28329 name: trioxsalen alt_id: CHEBI:1758 alt_id: CHEBI:20282 alt_id: CHEBI:502531 def: "A psoralen that has formula C14H12O3." [] synonym: "2',4,8-Trimethylpsoralen" RELATED [NIST Chemistry WebBook:] synonym: "2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5',8-Trimethylpsoralen" RELATED [ChemIDplus:] synonym: "4,8,5'-Trimethylpsoralen" RELATED [KEGG COMPOUND:] synonym: "6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FMHHVULEAZTJMA-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Trimethylpsoralen" RELATED [ChemIDplus:] synonym: "Trioxsalen" EXACT [KEGG COMPOUND:] synonym: "Trioxysalen" RELATED [KEGG COMPOUND:] xref: Beilstein:221723 "Beilstein Registry Number" xref: ChemIDplus:3902-71-4 "CAS Registry Number" xref: KEGG COMPOUND:3902-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C09314 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3902-71-4 "CAS Registry Number" is_a: CHEBI:26369 ! psoralens relationship: has_role CHEBI:47868 ! photosensitizing agent [Term] id: CHEBI:28330 name: 4-hydroxy-L-threonine alt_id: CHEBI:1853 alt_id: CHEBI:20393 def: "A hydroxy-amino acid that has formula C4H9NO4." [] synonym: "(2S,3S)-2-amino-3,4-dihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-L-threonine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxythreonine" RELATED [ChemIDplus:] synonym: "InChI=1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBNUARFQOCGDRK-MHATVNLVDT" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722829 "Beilstein Registry Number" xref: ChemIDplus:21768-45-6 "CAS Registry Number" xref: KEGG COMPOUND:C06056 "KEGG COMPOUND" is_a: CHEBI:24662 ! hydroxy-amino acid is_a: CHEBI:26987 ! threonine derivative [Term] id: CHEBI:28331 name: erythromycin D alt_id: CHEBI:23951 alt_id: CHEBI:4844 def: "An erythromycin that has formula C36H65NO12." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H65NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "Erythromycin D" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLQUUOKNEOQBSW-KEGKUKQHBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:8466359 "Beilstein Registry Number" xref: KEGG COMPOUND:C06633 "KEGG COMPOUND" is_a: CHEBI:48923 ! erythromycin relationship: has_functional_parent CHEBI:27977 ! erythronolide B [Term] id: CHEBI:28332 name: scilliroside alt_id: CHEBI:26609 alt_id: CHEBI:9052 def: "A beta-D-glucoside that has formula C32H44O12." [] synonym: "6beta-acetoxy-3beta-(beta-D-glucopyranosyloxy)-8alpha,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3[C@@H](C[C@@]21C)OC(C)=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "C32H44O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C33H46O11/c1-17(35)42-22-14-32(4)24(9-11-31(3)20(8-12-33(31,32)40)18-5-6-25(36)41-16-18)30(2)10-7-19(13-21(22)30)43-29-28(39)27(38)26(37)23(15-34)44-29/h5-6,13,16,19-20,22-24,26-29,34,37-40H,7-12,14-15H2,1-4H3/t19-,20+,22+,23+,24+,26+,27-,28+,29+,30-,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAXLKOUOBYJMHS-QNBHOGDNBJ" RELATED InChIKey [ChEBI:] synonym: "Scilliroside" EXACT [KEGG COMPOUND:] synonym: "Scillirosidin 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] xref: ChemIDplus:507-60-8 "CAS Registry Number" xref: KEGG COMPOUND:507-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C08880 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:37417 ! scillirosidin relationship: has_role CHEBI:33288 ! rodenticide [Term] id: CHEBI:28333 name: dihydrostreptomycin 3'',6-bisphosphate alt_id: CHEBI:23771 alt_id: CHEBI:4589 def: "A streptomycin phosphate that has formula C21H43N7O18P2." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "Dihydrostreptomycin 6,3''-bis-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,35-36,38-39H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWOLTUKRSULKST-UDQMTDMRDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04458 "KEGG COMPOUND" is_a: CHEBI:26787 ! streptomycin phosphate relationship: has_functional_parent CHEBI:38291 ! dihydrostreptomycin [Term] id: CHEBI:28334 name: malonamoyl-CoA alt_id: CHEBI:25129 alt_id: CHEBI:6659 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-amino-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H39N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1/f/h27-28,39-40,42,44H,25-26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRWKKOAUSKOTIG-ZYWZSQPZDG" RELATED InChIKey [ChEBI:] synonym: "Malonamoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06625 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28335 name: 3,5-dibromo-L-tyrosine alt_id: CHEBI:1398 alt_id: CHEBI:19900 alt_id: CHEBI:49561 def: "A derivative of L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group." [] synonym: "(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3,5 DIBROMOTYROSINE" RELATED [PDBeChem:] synonym: "3,5-dibromo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dibromo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3,5-dibromotyrosine" RELATED [ChEBI:] synonym: "C9H9Br2NO3" RELATED FORMULA [ChEBI:] synonym: "C9H9Br2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DiBrY" RELATED [ChEBI:] synonym: "InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=COESHZUDRKCEPA-AQCWBKAUDG" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2944471 "Beilstein Registry Number" xref: ChemIDplus:300-38-9 "CAS Registry Number" xref: CiteXplore:15589368 "PubMed citation" xref: Gmelin:1128683 "Gmelin Registry Number" xref: KEGG COMPOUND:300-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C03224 "KEGG COMPOUND" xref: PDBeChem:DBY "PDBeChem" is_a: CHEBI:22930 ! bromoamino acid is_a: CHEBI:53680 ! dihalogenated L-tyrosine [Term] id: CHEBI:28337 name: N-acetyl-N(6),N(6),O-tridemethylpuromycin 5'-phosphate alt_id: CHEBI:21566 alt_id: CHEBI:7157 is_a: CHEBI:26403 ! puromycin 5'-phosphate [Term] id: CHEBI:28338 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21916 alt_id: CHEBI:7534 is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:28339 name: lactose 6-phosphate alt_id: CHEBI:25003 alt_id: CHEBI:6354 is_a: CHEBI:25004 ! lactose phosphate relationship: has_functional_parent CHEBI:17716 ! lactose [Term] id: CHEBI:28340 name: L-2-aminobutyrate alt_id: CHEBI:18733 def: "An alpha-amino-acid anion that has formula C4H8NO2." [] synonym: "(2S)-2-aminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-IQNNMBCRDL" RELATED InChIKey [ChEBI:] xref: Beilstein:4958536 "Beilstein Registry Number" xref: Gmelin:958982 "Gmelin Registry Number" xref: KEGG COMPOUND:C02356 "KEGG COMPOUND" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:35619 ! L-alpha-aminobutyric acid [Term] id: CHEBI:28341 name: 2-Hydroxyacetophenone alt_id: CHEBI:1144 alt_id: CHEBI:19625 is_a: CHEBI:25387 ! monohydroxyacetophenone [Term] id: CHEBI:28343 name: 3-O-alpha-mycarosylerythronolide B alt_id: CHEBI:1616 alt_id: CHEBI:19951 def: "An erythronolide that has formula C28H50O10." [] synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-Mycarosylerythronolide B" RELATED [KEGG COMPOUND:] synonym: "4-(4,5-dihydroxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione" RELATED [ChemIDplus:] synonym: "Antibiotic A-31438" RELATED [ChemIDplus:] synonym: "C28H50O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWWXDCNRNMZGEN-UPOWUTDQBO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34698-88-9 "CAS Registry Number" xref: KEGG COMPOUND:C06630 "KEGG COMPOUND" is_a: CHEBI:23955 ! erythronolide [Term] id: CHEBI:28344 name: 5,6beta-epoxy-5alpha-cholestan-3beta-ol alt_id: CHEBI:23206 alt_id: CHEBI:3661 synonym: "5,6beta-epoxy-5alpha-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,6beta-Epoxycholestan-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "Cholesterol-5alpha,6beta-epoxide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRYIJAGAEJZDBO-RUXQDQFYBT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:114246-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C05419 "KEGG COMPOUND" is_a: CHEBI:32955 ! epoxide is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:28345 name: pyridine-3-carbaldehyde alt_id: CHEBI:26419 alt_id: CHEBI:8664 is_a: CHEBI:38187 ! pyridinecarbaldehyde [Term] id: CHEBI:28346 name: mescaline alt_id: CHEBI:137555 alt_id: CHEBI:25202 alt_id: CHEBI:6776 def: "A phenethylamine alkaloid that has formula C11H17NO3." [] synonym: "1-amino-2-(3,4,5-trimethoxyphenyl)ethane" RELATED [ChemIDplus:] synonym: "2-(3,4,5-trimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5-trimethoxybenzeneethanamine" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5-trimethoxyphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5-trimethoxyphenylethylamine" RELATED [ChemIDplus:] synonym: "C11H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CCN)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHCSKNNOAZULRK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Mescalin" RELATED [ChemIDplus:] synonym: "mescalina" RELATED [ChEBI:] synonym: "Mescaline" EXACT [KEGG COMPOUND:] synonym: "Meskalin" RELATED [ChEBI:] synonym: "mezcalina" RELATED [ChEBI:] synonym: "TMPEA" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1374088 "Beilstein Registry Number" xref: ChemIDplus:54-04-6 "CAS Registry Number" xref: KEGG COMPOUND:54-04-6 "CAS Registry Number" xref: KEGG COMPOUND:C06546 "KEGG COMPOUND" xref: NIST Chemistry WebBook:54-04-6 "CAS Registry Number" is_a: CHEBI:38605 ! phenethylamine alkaloid relationship: has_role CHEBI:35499 ! hallucinogen [Term] id: CHEBI:28347 name: alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetylglucosaminyl glycopeptide alt_id: CHEBI:10235 alt_id: CHEBI:22378 is_a: CHEBI:21595 ! N-acetyl-beta-D-glycosaminyl glycopeptide [Term] id: CHEBI:28348 name: alpha-D-galactosyl-N-acetyllactosamine alt_id: CHEBI:10238 alt_id: CHEBI:22380 is_a: CHEBI:25002 ! lactosamines [Term] id: CHEBI:28349 name: alpha-L-fucoside alt_id: CHEBI:10291 alt_id: CHEBI:13778 alt_id: CHEBI:22422 synonym: "alpha-L-Fucoside" EXACT [KEGG COMPOUND:] synonym: "alpha-L-fucosides" RELATED [ChEBI:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02475 "KEGG COMPOUND" is_a: CHEBI:24119 ! fucoside [Term] id: CHEBI:28350 name: 4-(2-amino-5-hydroxyphenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:1763 alt_id: CHEBI:20285 is_a: CHEBI:35951 ! dioxo monocarboxylic acids relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:28351 name: alpha-L-arabinan alt_id: CHEBI:10286 alt_id: CHEBI:22417 is_a: CHEBI:22590 ! arabinan [Term] id: CHEBI:28353 name: 4-Hydroxycinnamyl aldehyde alt_id: CHEBI:1863 alt_id: CHEBI:20407 is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:28354 name: 1-deoxy-D-xylulose alt_id: CHEBI:19038 alt_id: CHEBI:621 def: "A deoxypentose that has formula C5H10O4." [] synonym: "1-deoxy-D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Deoxy-D-xylulose" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGUZJYCAXLYZEE-RFZPGFLSBX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06257 "KEGG COMPOUND" is_a: CHEBI:23635 ! deoxypentose relationship: has_functional_parent CHEBI:17140 ! D-xylulose [Term] id: CHEBI:28355 name: adenosine 2',5'-bisphosphate alt_id: CHEBI:22238 alt_id: CHEBI:2473 is_a: CHEBI:22251 ! adenosine bisphosphate [Term] id: CHEBI:28356 name: beta-santonin alt_id: CHEBI:10442 alt_id: CHEBI:22854 def: "A santonin that has formula C15H18O3." [] synonym: "(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "beta-Santonin" EXACT [KEGG COMPOUND:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHDMGJURBVLLE-OMSPQPPYBP" RELATED InChIKey [ChEBI:] xref: Beilstein:89490 "Beilstein Registry Number" xref: ChemIDplus:481-07-2 "CAS Registry Number" xref: KEGG COMPOUND:481-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C09545 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103190004 "LIPID MAPS instance" is_a: CHEBI:26604 ! santonin [Term] id: CHEBI:28358 name: lactic acid alt_id: CHEBI:24998 alt_id: CHEBI:6351 def: "A 2-hydroxy monocarboxylic acid that has formula C3H6O3." [] synonym: "2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-JSWHHWTPCE" RELATED InChIKey [ChEBI:] synonym: "Lactic acid" EXACT [KEGG COMPOUND:] synonym: "Milchsaeure" RELATED [ChEBI:] xref: Beilstein:1209341 "Beilstein Registry Number" xref: ChemIDplus:50-21-5 "CAS Registry Number" xref: KEGG COMPOUND:50-21-5 "CAS Registry Number" xref: KEGG COMPOUND:C01432 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:50-21-5 "CAS Registry Number" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:24996 ! lactate [Term] id: CHEBI:28359 name: (-)-beta-pinene alt_id: CHEBI:130 alt_id: CHEBI:18476 def: "A beta-pinene that has formula C10H16." [] synonym: "(-)-beta-Pinene" EXACT [KEGG COMPOUND:] synonym: "(-)-nopinene" RELATED [ChemIDplus:] synonym: "(-)-pin-2(10)-ene" RELATED [ChemIDplus:] synonym: "(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [KEGG COMPOUND:] synonym: "(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CCC(=C)[C@@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTARULDDTDQWMU-IUCAKERBBX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18172-67-3 "CAS Registry Number" xref: KEGG COMPOUND:18172-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C06307 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020044 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102120013 "LIPID MAPS instance" is_a: CHEBI:50025 ! beta-pinene relationship: is_enantiomer_of CHEBI:50026 ! (+)-beta-pinene [Term] id: CHEBI:28360 name: UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala alt_id: CHEBI:22122 alt_id: CHEBI:9829 is_a: CHEBI:35257 ! UDP-glycopeptide [Term] id: CHEBI:28362 name: 2-heptyl-4-hydroxyquinoline N-oxide alt_id: CHEBI:1103 alt_id: CHEBI:19587 alt_id: CHEBI:43264 alt_id: CHEBI:43309 def: "An inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559." [] synonym: "2-(n-heptyl)-4-hydroxyquinoline N-oxide" RELATED [ChemIDplus:] synonym: "2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE" RELATED [PDBeChem:] synonym: "2-heptyl-4-hydroxyquinoline N-oxide" EXACT [ChemIDplus:] synonym: "2-Heptyl-4-hydroxyquinoline-N-oxide" RELATED [KEGG COMPOUND:] synonym: "2-heptyl-4-quinolinol 1-oxide" RELATED [ChemIDplus:] synonym: "2-heptylquinolin-4-ol 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]" RELATED SMILES [ChEBI:] synonym: "HOQNO" RELATED [ChEBI:] synonym: "HQNO" RELATED [ChemIDplus:] synonym: "InChI=1/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NZPACTGCRWDXCJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1466419 "Beilstein Registry Number" xref: ChemIDplus:341-88-8 "CAS Registry Number" xref: KEGG COMPOUND:341-88-8 "CAS Registry Number" xref: KEGG COMPOUND:C04284 "KEGG COMPOUND" xref: PDBeChem:HQO "PDBeChem" is_a: CHEBI:26508 ! quinoline N-oxide is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:28363 name: 4-amino-6-(ethylamino)-1,3,5-triazin-2-ol alt_id: CHEBI:23599 alt_id: CHEBI:4376 def: "A monohydroxy-1,3,5-triazine that has formula C5H9N5O." [] synonym: "4-amino-6-(ethylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-6-(ethylamino)-s-triazin-2-ol" RELATED [ChemIDplus:] synonym: "C5H9N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(N)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "Deisopropylhydroxyatrazine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)/f/h7,11H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XRVCXZWINJOORX-IQCGNDTDCY" RELATED InChIKey [ChEBI:] xref: Beilstein:514971 "Beilstein Registry Number" xref: ChemIDplus:7313-54-4 "CAS Registry Number" xref: KEGG COMPOUND:7313-54-4 "CAS Registry Number" xref: KEGG COMPOUND:C06557 "KEGG COMPOUND" xref: UM-BBD:c0167 "UM-BBD compID" is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38172 ! monohydroxy-1,3,5-triazine [Term] id: CHEBI:28364 name: all-cis-icosa-5,8,11,14,17-pentaenoic acid alt_id: CHEBI:23901 alt_id: CHEBI:42328 alt_id: CHEBI:4764 alt_id: CHEBI:546432 alt_id: CHEBI:595883 alt_id: CHEBI:602478 alt_id: CHEBI:603651 alt_id: CHEBI:607672 def: "An icosapentaenoic acid that has formula C20H30O2." [] synonym: "(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(all-Z)-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "5,8,11,14,17-EICOSAPENTAENOIC ACID" RELATED [PDBeChem:] synonym: "5,8,11,14,17-Icosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "cis-Delta(5,8,11,14,17)-eicosapentaenoic acid" RELATED [ChEBI:] synonym: "Eicosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "EPA" RELATED [DrugBank:] synonym: "icosapent" RELATED INN [ChemIDplus:] synonym: "icosapento" RELATED INN [ChemIDplus:] synonym: "icosapentum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=JAZBEHYOTPTENJ-IQFRBLEYDZ" RELATED InChIKey [ChEBI:] synonym: "Timnodonic acid" RELATED [DrugBank:] xref: Beilstein:1714433 "Beilstein Registry Number" xref: ChemIDplus:10417-94-4 "CAS Registry Number" xref: DrugBank:DB00159 "DrugBank" xref: KEGG COMPOUND:10417-94-4 "CAS Registry Number" xref: KEGG COMPOUND:C06428 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030759 "LIPID MAPS instance" xref: PDBeChem:EPA "PDBeChem" is_a: CHEBI:25681 ! omega-3 fatty acid is_a: CHEBI:36006 ! icosapentaenoic acid relationship: is_conjugate_acid_of CHEBI:58562 ! all-cis-icosa-5,8,11,14,17-pentaenoate [Term] id: CHEBI:28365 name: 2,3-dihydro-5,6-dihydroxyindole-2-carboxylic acid alt_id: CHEBI:1032 alt_id: CHEBI:19490 is_a: CHEBI:23781 ! dihydroxyindole is_a: CHEBI:38610 ! indolecarboxylic acid [Term] id: CHEBI:28366 name: phorbol 13-decanoate 12-tiglate alt_id: CHEBI:26016 alt_id: CHEBI:8118 def: "A phorbol ester that has formula C35H52O8." [] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\\C)=C\\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "C35H52O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWYNFKKVBDGBLL-KFWZAFQTBA" RELATED InChIKey [ChEBI:] synonym: "Phorbol 12-tiglate 13-decanoate" RELATED [KEGG COMPOUND:] synonym: "phorbol caprate, tiglate" RELATED [ChemIDplus:] xref: ChemIDplus:59086-92-9 "CAS Registry Number" xref: KEGG COMPOUND:59086-92-9 "CAS Registry Number" xref: KEGG COMPOUND:C09157 "KEGG COMPOUND" is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:28367 name: 4,5-leukotriene A4 alt_id: CHEBI:1748 alt_id: CHEBI:20275 synonym: "3-{(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Leukotriene A4" EXACT [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ANXVUHHMAOYZPG-OAIBULMYDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02645 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15651 ! leukotriene A4 [Term] id: CHEBI:28368 name: novobiocin alt_id: CHEBI:25597 alt_id: CHEBI:7644 is_a: CHEBI:23403 ! coumarins is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35313 ! hexoside relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:28369 name: (5-L-Glutamyl)-L-glutamine alt_id: CHEBI:18586 alt_id: CHEBI:239 is_a: CHEBI:18584 ! (5-L-glutamyl)-L-amino acids [Term] id: CHEBI:28370 name: 6-pyruvoyl-7,8-dihydropterin alt_id: CHEBI:1006 alt_id: CHEBI:19460 def: "A 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position." [] synonym: "1-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-oxo-6-(1',2'-dioxopropyl)-7,8-dihydropteridine" RELATED [ChEBI:] synonym: "C9H9N5O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WAIMTWRHMGIREN-JFOIYUNLCM" RELATED InChIKey [ChEBI:] is_a: CHEBI:38797 ! dihydropterin [Term] id: CHEBI:28371 name: vitamin K epoxide alt_id: CHEBI:10010 alt_id: CHEBI:27302 def: "A phytylnaphthoquinone that has formula C31H46O3." [] synonym: "(2,3-Epoxyphytyl)menaquinone" RELATED [KEGG COMPOUND:] synonym: "1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone" RELATED [KEGG COMPOUND:] synonym: "1a-methyl-7a-(-3,7,11,15-tetramethylhexadec-2-en-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "2,3-Epoxyphylloquinone" RELATED [KEGG COMPOUND:] synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUTXFBIHPWIDJQ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-Phylloquinone oxide" RELATED [KEGG COMPOUND:] synonym: "Phylloquinone, epoxide" RELATED [KEGG COMPOUND:] synonym: "Phylloquinone-2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K epoxide" EXACT [KEGG COMPOUND:] synonym: "Vitamin K1 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1 oxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1, epoxide" RELATED [KEGG COMPOUND:] xref: ChemIDplus:25486-55-9 "CAS Registry Number" xref: KEGG COMPOUND:25486-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C05849 "KEGG COMPOUND" is_a: CHEBI:26127 ! phytylnaphthoquinone is_a: CHEBI:32955 ! epoxide [Term] id: CHEBI:28372 name: N-((alpha-N-acetylneuraminyl)2-(beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:21464 alt_id: CHEBI:7082 is_a: CHEBI:21836 ! N(4)-glycosyl-L-asparagine [Term] id: CHEBI:28373 name: antioside alt_id: CHEBI:22585 alt_id: CHEBI:2763 def: "An alpha-L-rhamnoside that has formula C29H44O10." [] synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "Antiogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Antioside" EXACT [KEGG COMPOUND:] synonym: "C29H44O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRDSLDHRGHMDAC-KDCJLTIJBS" RELATED InChIKey [ChEBI:] xref: Beilstein:71168 "Beilstein Registry Number" xref: KEGG COMPOUND:3981-16-6 "CAS Registry Number" xref: KEGG COMPOUND:C08848 "KEGG COMPOUND" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:38405 ! antiogenin [Term] id: CHEBI:28374 name: solanidine alt_id: CHEBI:26720 alt_id: CHEBI:9187 def: "A steroid alkaloid fundamental parent that has formula C27H43NO." [] synonym: "(3beta)-solanid-5-en-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "C27H43NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVKYZPBMZPJNAJ-OQFNDJACBI" RELATED InChIKey [ChEBI:] synonym: "solanid-5-en-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "Solanidine" EXACT [KEGG COMPOUND:] xref: Beilstein:45370 "Beilstein Registry Number" xref: ChemIDplus:80-78-4 "CAS Registry Number" xref: KEGG COMPOUND:80-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C06543 "KEGG COMPOUND" xref: LIPID MAPS:LMST01150007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:80-78-4 "CAS Registry Number" is_a: CHEBI:26767 ! steroid alkaloid is_a: CHEBI:38516 ! steroid alkaloid fundamental parent [Term] id: CHEBI:28375 name: dTDP-3-amino-3,4,6-trideoxy-D-glucose alt_id: CHEBI:23535 alt_id: CHEBI:29718 synonym: "C16H27N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-3-amino-3,4,6-trideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15?/m1/s1/f/h18,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOBHOLDACULIR-ZBYWQBRWDV" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C11910 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 ! dTDP-D-glucose [Term] id: CHEBI:28376 name: 6-acetamido-2-oxohexanoic acid alt_id: CHEBI:20690 alt_id: CHEBI:2163 is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:28377 name: Plastoquinone-9 alt_id: CHEBI:26162 alt_id: CHEBI:8263 is_a: CHEBI:26163 ! plastoquinones [Term] id: CHEBI:28378 name: L-guluronic acid alt_id: CHEBI:21322 alt_id: CHEBI:6238 def: "A guluronic acid that has formula C6H10O7." [] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-IBOZAKBIDO" RELATED InChIKey [ChEBI:] synonym: "L-guluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Guluronic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1986-15-8 "CAS Registry Number" xref: KEGG COMPOUND:C06477 "KEGG COMPOUND" is_a: CHEBI:24464 ! guluronic acid relationship: is_conjugate_acid_of CHEBI:33817 ! L-guluronate [Term] id: CHEBI:28379 name: (R)-3-methyl-2-oxopentanoic acid alt_id: CHEBI:18656 alt_id: CHEBI:316 def: "A 3-methyl-2-oxopentanoic acid that has formula C6H10O3." [] synonym: "(3R)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Oxo-3-methylpentanoate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Oxo-3-methylpentanoic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-SGLXVXOJDS" RELATED InChIKey [ChEBI:] xref: Beilstein:1722135 "Beilstein Registry Number" xref: KEGG COMPOUND:C06008 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020280 "LIPID MAPS instance" is_a: CHEBI:35932 ! 3-methyl-2-oxopentanoic acid relationship: is_enantiomer_of CHEBI:15614 ! (S)-3-methyl-2-oxopentanoic acid [Term] id: CHEBI:28380 name: 1-methylimidazol-4-ylacetic acid alt_id: CHEBI:19064 alt_id: CHEBI:20134 alt_id: CHEBI:645 is_a: CHEBI:38307 ! imidazolyl carboxylic acid [Term] id: CHEBI:28381 name: D-fucono-1,4-lactone alt_id: CHEBI:20940 alt_id: CHEBI:4128 is_a: CHEBI:24117 ! fuconolactone relationship: has_functional_parent CHEBI:16824 ! D-fuconic acid [Term] id: CHEBI:28382 name: Man5(GlcNAc)3 alt_id: CHEBI:21433 alt_id: CHEBI:6677 is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:25174 ! mannooligosaccharide [Term] id: CHEBI:28383 name: alpha,omega-dicarboxylic acid alt_id: CHEBI:10197 alt_id: CHEBI:13780 alt_id: CHEBI:22361 synonym: "alpha(omega)-Dicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "alpha,omega-Dicarboxylic acid" EXACT [KEGG COMPOUND:] synonym: "alpha,omega-dicarboxylic acids" RELATED [ChEBI:] synonym: "alphaomega-dicarboxylic acid" RELATED [UniProt:] xref: KEGG COMPOUND:C04025 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:28384 name: vitamin K alt_id: CHEBI:10009 alt_id: CHEBI:27301 alt_id: CHEBI:27307 def: "A fat-soluble vitamin required for the synthesis of prothrombin and certain other blood coagulation factors." [] synonym: "C11H7O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Vitamin K" EXACT [KEGG COMPOUND:] synonym: "vitamine K" RELATED [ChEBI:] xref: ChemIDplus:12001-79-5 "CAS Registry Number" xref: KEGG COMPOUND:12001-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C01628 "KEGG COMPOUND" is_a: CHEBI:25481 ! naphthoquinone relationship: has_part CHEBI:16374 ! menaquinone relationship: has_part CHEBI:18067 ! phylloquinone relationship: has_part CHEBI:28869 ! menadione relationship: has_role CHEBI:24020 ! fat-soluble vitamin [Term] id: CHEBI:28385 name: D-altrose alt_id: CHEBI:20905 alt_id: CHEBI:4096 def: "An altrose that has formula C6H12O6." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Alt" RELATED [JCBN:] synonym: "D-altro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altro-Hexose" RELATED [KEGG COMPOUND:] synonym: "D-altrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Altrose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-ARQDHWQXBZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1990-29-0 "CAS Registry Number" xref: KEGG COMPOUND:C06464 "KEGG COMPOUND" is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:37708 ! altrose [Term] id: CHEBI:28386 name: 4-hydroxycinnamyl alcohol alt_id: CHEBI:1815 alt_id: CHEBI:20351 synonym: "4-(3-hydroxyprop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Coumaryl alcohol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxycinnamyl alcohol" EXACT [KEGG COMPOUND:] synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTNLHDGQWUGONS-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "OCC=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Coumaryl alcohol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:3690-05-9 "CAS Registry Number" xref: KEGG COMPOUND:3690-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C02646 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17177 ! cinnamyl alcohol [Term] id: CHEBI:28387 name: (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA alt_id: CHEBI:10697 alt_id: CHEBI:27030 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,6Z)-dodeca-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BNPQDIKRZDRREL-WIVZBBCSDE" RELATED InChIKey [ChEBI:] synonym: "trans,cis-2,6-laurodienoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans,cis-Lauro-2,6-dienoyl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05279 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37212 ! (2-trans,6-cis)-dodeca-2,6-dienoic acid [Term] id: CHEBI:28388 name: 2-amino-3-phosphonopropanoic acid alt_id: CHEBI:19451 alt_id: CHEBI:999 is_a: CHEBI:22278 ! alanine derivative relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:28389 name: [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine alt_id: CHEBI:18766 alt_id: CHEBI:434 def: "A dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage." [] synonym: "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine" RELATED [KEGG COMPOUND:] synonym: "4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1/f/h16,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFPDMYFQTNXKKD-KXVBFBJODS" RELATED InChIKey [ChEBI:] synonym: "ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01313 "KEGG COMPOUND" is_a: CHEBI:46761 ! dipeptide relationship: has_part CHEBI:46738 ! glycino group [Term] id: CHEBI:28390 name: (R)-1-aminopropan-2-yl phosphate alt_id: CHEBI:20886 alt_id: CHEBI:4076 def: "A 1-aminopropan-2-yl phosphate that has formula C3H10NO4P." [] synonym: "(1R)-2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "(2R)-1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "D-1-Aminopropan-2-ol O-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBOLZUJJGUZUDC-SNDWBLFFDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04122 "KEGG COMPOUND" is_a: CHEBI:19029 ! 1-aminopropan-2-yl phosphate relationship: is_conjugate_acid_of CHEBI:58563 ! (R)-1-ammoniopropan-2-yl phosphate(1-) relationship: is_enantiomer_of CHEBI:28293 ! (S)-1-aminopropan-2-yl phosphate [Term] id: CHEBI:28391 name: S(8)-glutaryldihydrolipoamide alt_id: CHEBI:22047 alt_id: CHEBI:8958 def: "A S-substituted dihydrolipoamide that has formula C13H23NO4S2." [] synonym: "5-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H23NO4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)/f/h16H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWTIHZUSTBSVGF-CDZRGBSPCO" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "S-Glutaryldihydrolipoamide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06157 "KEGG COMPOUND" is_a: CHEBI:23750 ! S-substituted dihydrolipoamide [Term] id: CHEBI:28392 name: 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline alt_id: CHEBI:1819 alt_id: CHEBI:20355 is_a: CHEBI:26895 ! tetracyclines [Term] id: CHEBI:28393 name: beta-D-glucosamine alt_id: CHEBI:10396 alt_id: CHEBI:22794 alt_id: CHEBI:42813 alt_id: CHEBI:496697 def: "A 2-amino-2-deoxy-D-glucopyranose that has formula C6H13NO5." [] synonym: "2-amino-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucosamine" EXACT [IUPAC:] synonym: "beta-D-Glucosamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-GLUCOSAMINE" RELATED [PDBeChem:] synonym: "InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-QZABAPFNBG" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1723616 "Beilstein Registry Number" xref: Gmelin:720725 "Gmelin Registry Number" xref: KEGG COMPOUND:3416-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C08349 "KEGG COMPOUND" xref: PDBeChem:GCS "PDBeChem" is_a: CHEBI:47977 ! 2-amino-2-deoxy-D-glucopyranose relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:28394 name: enol-oxaloacetic acid alt_id: CHEBI:10547 alt_id: CHEBI:1158 alt_id: CHEBI:19638 alt_id: CHEBI:23911 synonym: "(2Z)-2-hydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybut-2-enedioic acid" RELATED [KEGG COMPOUND:] synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "enol-Oxaloacetic acid" EXACT [KEGG COMPOUND:] synonym: "hydroxyfumaric acid" RELATED [ChEBI:] synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYVPFMHMJIBHE-WYDTYTMODM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3661871 "Beilstein Registry Number" xref: KEGG COMPOUND:C03981 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170061 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:22958 ! butenedioic acid relationship: is_conjugate_base_of CHEBI:17479 ! enol-oxaloacetate [Term] id: CHEBI:28395 name: (+-)-trans-acenaphthene-1,2-diol alt_id: CHEBI:11089 alt_id: CHEBI:18467 alt_id: CHEBI:71 def: "An acenaphthene that has formula C12H10O2." [] synonym: "(+/-)-trans-Acenaphthene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "(+/-)-trans-acenaphthene-1,2-diol" RELATED [ChEBI:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARGFAPRYULRPAN-VXGBXAGGBK" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)c2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "rel-(1R,2R)-1,2-dihydroacenaphthylene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydro-1,2-acenaphthylenediol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2617350 "Beilstein Registry Number" xref: Beilstein:2617351 "Beilstein Registry Number" xref: ChemIDplus:2963-87-3 "CAS Registry Number" xref: KEGG COMPOUND:C04167 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2963-87-3 "CAS Registry Number" is_a: CHEBI:22156 ! acenaphthenes [Term] id: CHEBI:28396 name: 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol alt_id: CHEBI:23719 alt_id: CHEBI:4539 synonym: "C17H26O15R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DGDG" RELATED [KEGG COMPOUND:] synonym: "Digalactosyl-diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06037 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17815 ! 1,2-diacyl-sn-glycerol [Term] id: CHEBI:28397 name: cis-4-hydroxy-L-proline alt_id: CHEBI:10480 alt_id: CHEBI:23301 def: "L-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration)." [] synonym: "(2S,4S)-4-hydroxy-2-pyrrolidinecarboxylic acid" RELATED [ChEBI:] synonym: "(4S)-4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cis-L-hydroxyproline" RELATED [ChEBI:] synonym: "allo-4-hydroxy-L-proline" RELATED [ChemIDplus:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-HMRSIXOEDY" RELATED InChIKey [ChEBI:] synonym: "L-allo-hydroxyproline" RELATED [ChemIDplus:] synonym: "L-cis-4-hydroxyproline" RELATED [ChEBI:] synonym: "O[C@@H]1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:81440 "Beilstein Registry Number" xref: ChemIDplus:618-27-9 "CAS Registry Number" xref: KEGG COMPOUND:618-27-9 "CAS Registry Number" xref: KEGG COMPOUND:C03441 "KEGG COMPOUND" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:20392 ! 4-hydroxyproline [Term] id: CHEBI:28398 name: butan-2-one alt_id: CHEBI:116742 alt_id: CHEBI:25249 alt_id: CHEBI:6858 def: "A four-carbon ketone carrying a single keto- group at position C-2." [] synonym: "2-Butanon" RELATED [ChEBI:] synonym: "2-Butanone" RELATED [KEGG COMPOUND:] synonym: "3-butanone" RELATED [ChemIDplus:] synonym: "Aethylmethylketon" RELATED [ChemIDplus:] synonym: "butan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "butanone" RELATED [NIST Chemistry WebBook:] synonym: "butanone 2" RELATED [NIST Chemistry WebBook:] synonym: "C2H5COCH3" RELATED [NIST Chemistry WebBook:] synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)=O" RELATED SMILES [ChEBI:] synonym: "ethyl methyl cetone" RELATED [ChemIDplus:] synonym: "Ethyl methyl ketone" RELATED [KEGG COMPOUND:] synonym: "ethyl(methyl) ketone" RELATED [ChEBI:] synonym: "ethylmethyl ketone" RELATED [ChEBI:] synonym: "Ethylmethylketon" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "meetco" RELATED [UM-BBD:] synonym: "MEK" RELATED [KEGG COMPOUND:] synonym: "methyl acetone" RELATED [ChemIDplus:] synonym: "methyl ethyl cetone" RELATED [ChEBI:] synonym: "Methyl ethyl ketone" RELATED [KEGG COMPOUND:] synonym: "methyl(ethyl) ketone" RELATED [ChEBI:] synonym: "methylacetone" RELATED [NIST Chemistry WebBook:] synonym: "methylethyl ketone" RELATED [ChemIDplus:] synonym: "Methylethylketon" RELATED [ChEBI:] synonym: "oxobutane" RELATED [UM-BBD:] xref: Beilstein:741880 "Beilstein Registry Number" xref: ChemIDplus:78-93-3 "CAS Registry Number" xref: Gmelin:25656 "Gmelin Registry Number" xref: KEGG COMPOUND:78-93-3 "CAS Registry Number" xref: KEGG COMPOUND:C02845 "KEGG COMPOUND" xref: NIST Chemistry WebBook:78-93-3 "CAS Registry Number" xref: UM-BBD:c0020 "UM-BBD compID" is_a: CHEBI:18044 ! dialkyl ketone is_a: CHEBI:51867 ! methyl ketone relationship: has_role CHEBI:48358 ! polar aprotic solvent [Term] id: CHEBI:28399 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate alt_id: CHEBI:19182 alt_id: CHEBI:806 def: "A scyllo-inositol phosphate that has formula C7H17N4O7P." [] synonym: "(1S,2R,3S,4S,5R,6S)-4-amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1/f/h9,11,15-16H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFFQDNQRUIYSNO-IGGGGESHDF" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04813 "KEGG COMPOUND" is_a: CHEBI:26613 ! scyllo-inositol phosphate relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:28400 name: P(1),P(4)-bis(5'-xanthosyl) tetraphosphate alt_id: CHEBI:22001 alt_id: CHEBI:7878 def: "A purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions." [] synonym: "C20H26N8O23P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/f/h23-26,37,39,41,43H" RELATED InChI [ChEBI:] synonym: "InChIKey=PNTZPNDMKHCLNV-FJKJTSFJDL" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "P1,P4-Bis(5'-xanthosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "xanthosine(5')tetraphospho(5')xanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "XppppX" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04392 "KEGG COMPOUND" is_a: CHEBI:37067 ! purine ribonucleoside 5'-tetraphosphate is_a: CHEBI:53012 ! xanthosine 5'-phosphate [Term] id: CHEBI:28401 name: N-acetyl-D-glucosaminide alt_id: CHEBI:21523 alt_id: CHEBI:7129 synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1OC(O[*])[C@H](NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "N-Acetyl-D-glucosaminide" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-D-glucosaminides" RELATED [ChEBI:] xref: KEGG COMPOUND:C03518 "KEGG COMPOUND" is_a: CHEBI:28000 ! N-acetyl-D-hexosaminide is_a: CHEBI:35373 ! D-glucosaminide [Term] id: CHEBI:28402 name: quercetin 3-(2G-xylosylrutinoside) alt_id: CHEBI:26477 alt_id: CHEBI:8701 is_a: CHEBI:26587 ! rutinoside [Term] id: CHEBI:28403 name: 2-hydroxy-3-(4-hydroxyphenyl)propanoate alt_id: CHEBI:1117 alt_id: CHEBI:19598 is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:19600 ! 2-hydroxy-3-(4-hydroxyphenyl)propionic acid [Term] id: CHEBI:28404 name: trans-3-Chloroacrylic acid alt_id: CHEBI:10711 alt_id: CHEBI:27053 is_a: CHEBI:19982 ! 3-chloroacrylic acid [Term] id: CHEBI:28405 name: Man9(GlcNAc)2 alt_id: CHEBI:21434 alt_id: CHEBI:6678 is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:25174 ! mannooligosaccharide [Term] id: CHEBI:28406 name: N-acetyl-D-glucosamine 4-sulfate alt_id: CHEBI:21520 alt_id: CHEBI:7126 is_a: CHEBI:28448 ! N-acetylglucosamine 4-sulfate relationship: has_functional_parent CHEBI:506227 ! N-acetyl-D-glucosamine [Term] id: CHEBI:28407 name: (N-acetyl-D-glucosaminyl-N-acetyl-3-O-pentapeptidylmuramoyl)ndiphosphoundecaprenol alt_id: CHEBI:18636 alt_id: CHEBI:287 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:28408 name: 4-Dedimethylamino-4-oxo-anhydrotetracycline alt_id: CHEBI:1820 alt_id: CHEBI:20356 is_a: CHEBI:26895 ! tetracyclines [Term] id: CHEBI:28409 name: triacontan-1-ol alt_id: CHEBI:27089 alt_id: CHEBI:9663 def: "A fatty alcohol that has formula C30H62O." [] synonym: "1-Triacontanol" RELATED [KEGG COMPOUND:] synonym: "C30H62O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=REZQBEBOWJAQKS-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "melissyl alcohol" RELATED [ChemIDplus:] synonym: "Myricyl alcohol" RELATED [KEGG COMPOUND:] synonym: "n-triacontanol" RELATED [ChEBI:] synonym: "triacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Triacontan-1-ol" EXACT [KEGG COMPOUND:] synonym: "triacontyl alcohol" RELATED [ChemIDplus:] xref: Beilstein:1711965 "Beilstein Registry Number" xref: ChemIDplus:593-50-0 "CAS Registry Number" xref: KEGG COMPOUND:593-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C08392 "KEGG COMPOUND" xref: LIPID MAPS:LMFA05000006 "LIPID MAPS instance" is_a: CHEBI:24026 ! fatty alcohol [Term] id: CHEBI:28410 name: 2,2-bis(4-chlorophenyl)ethanol alt_id: CHEBI:19285 alt_id: CHEBI:858 def: "A chlorohydrocarbon that has formula C14H12Cl2O." [] synonym: "2,2-Bis(4'-chlorophenyl)ethanol" RELATED [KEGG COMPOUND:] synonym: "2,2-bis(4-chlorophenyl)ethanol" EXACT [ChEBI:] synonym: "C14H12Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "DDOH" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVIDYKRNLNAXFT-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: ChEBI:c0500 "UM-BBD compID" xref: KEGG COMPOUND:2642-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C06639 "KEGG COMPOUND" is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:28411 name: allicin alt_id: CHEBI:22356 alt_id: CHEBI:2595 alt_id: CHEBI:409764 def: "A sulfoxide that has formula C6H10OS2." [] synonym: "2-Propene-1-sulfinothioic acid S-2-propenyl ester" RELATED [KEGG COMPOUND:] synonym: "Allicin" EXACT [KEGG COMPOUND:] synonym: "C6H10OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CCSS(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDLKFOPOAOFWQN-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "S-allyl prop-2-ene-1-sulfinothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "thio-2-propene-1-sulfinic acid S-allyl ester" RELATED [ChEBI:] xref: ChemIDplus:1752823 "Beilstein Registry Number" xref: ChemIDplus:539-86-6 "CAS Registry Number" xref: KEGG COMPOUND:539-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C07600 "KEGG COMPOUND" is_a: CHEBI:35813 ! sulfoxide relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:28412 name: eriodictyol alt_id: CHEBI:105235 alt_id: CHEBI:23945 alt_id: CHEBI:4832 alt_id: CHEBI:49606 def: "A 3'-hydroxyflavonoid that has formula C15H12O6." [] synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Eriodictiol" RELATED [ChemIDplus:] synonym: "Eriodictyol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBHXYTNGIZCORC-ZDUSSCGKBZ" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:92358 "Beilstein Registry Number" xref: ChemIDplus:552-58-9 "CAS Registry Number" xref: KEGG COMPOUND:552-58-9 "CAS Registry Number" xref: KEGG COMPOUND:C05631 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12140002 "LIPID MAPS instance" xref: LIPID MAPS:LMPK12140432 "LIPID MAPS instance" is_a: CHEBI:27741 ! 3'-hydroxyflavonoid is_a: CHEBI:38742 ! tetrahydroxyflavanone [Term] id: CHEBI:28413 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid alt_id: CHEBI:12103 alt_id: CHEBI:18968 alt_id: CHEBI:575 def: "An imidazole-4-carboxylic acid that has formula C9H14N3O9P." [] synonym: "1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-4-carboxy-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid" EXACT [UniProt:] synonym: "C9H14N3O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1/f/h15,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFVULMDJZXYMSG-RYJYMSKXDD" RELATED InChIKey [ChEBI:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04751 "KEGG COMPOUND" is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole is_a: CHEBI:38306 ! imidazole-4-carboxylic acid relationship: is_conjugate_acid_of CHEBI:58564 ! 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate [Term] id: CHEBI:28415 name: hexacosan-1-ol alt_id: CHEBI:24537 alt_id: CHEBI:5694 def: "A fatty alcohol that has formula C26H54O." [] synonym: "1-Hexacosanol" RELATED [KEGG COMPOUND:] synonym: "C26H54O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "ceryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "cerylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "hexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacosan-1-ol" EXACT [KEGG COMPOUND:] synonym: "hexacosyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IRHTZOCLLONTOC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "n-hexacosanol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1783162 "Beilstein Registry Number" xref: ChemIDplus:506-52-5 "CAS Registry Number" xref: KEGG COMPOUND:506-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C08381 "KEGG COMPOUND" xref: LIPID MAPS:LMFA05000002 "LIPID MAPS instance" xref: NIST Chemistry WebBook:506-52-5 "CAS Registry Number" is_a: CHEBI:24026 ! fatty alcohol [Term] id: CHEBI:28416 name: 5-hydroxyimidazole-4-acetic acid alt_id: CHEBI:12131 alt_id: CHEBI:18587 alt_id: CHEBI:236 def: "An imidazole-4-carboxylic acid that has formula C5H6N2O3." [] synonym: "(5-hydroxy-1H-imidazol-4-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5-Hydroxyimidazole)-4-acetate" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxy-4-imidazoleacetate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHUKSLQXRSAEOH-ZKXRSSAFCS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1nc[nH]c1O" RELATED SMILES [ChEBI:] is_a: CHEBI:38306 ! imidazole-4-carboxylic acid relationship: is_conjugate_acid_of CHEBI:58565 ! 5-hydroxyimidazole-4-acetate [Term] id: CHEBI:28417 name: gentamycin C alt_id: CHEBI:14294 alt_id: CHEBI:24208 alt_id: CHEBI:5308 synonym: "C19H37N5O7R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "gentamicin C" RELATED [UniProt:] synonym: "Gentamicin C" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:11097-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C01918 "KEGG COMPOUND" is_a: CHEBI:17833 ! gentamycin [Term] id: CHEBI:28418 name: gentamycin A alt_id: CHEBI:24207 alt_id: CHEBI:5307 def: "A gentamycin that has formula C18H36N4O10." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-3-(methylamino)-alpha-L-xylopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Gentamicin A" RELATED [KEGG COMPOUND:] synonym: "Gentamycin A" EXACT [ChemIDplus:] synonym: "InChI=1/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKKVGKXCMYHKSL-LLZRLKDCBZ" RELATED InChIKey [ChEBI:] synonym: "O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-alpha-D-xylopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] xref: KEGG COMPOUND:13291-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C01917 "KEGG COMPOUND" is_a: CHEBI:17833 ! gentamycin [Term] id: CHEBI:28419 name: beta-D-fucoside alt_id: CHEBI:10377 alt_id: CHEBI:22770 synonym: "beta-D-Fucoside" EXACT [KEGG COMPOUND:] synonym: "beta-D-fucosides" RELATED [ChEBI:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00574 "KEGG COMPOUND" is_a: CHEBI:24119 ! fucoside [Term] id: CHEBI:28420 name: p-chloromercuribenzoic acid alt_id: CHEBI:10620 alt_id: CHEBI:25821 def: "A mercuribenzoic acid that has formula C7H5ClHgO2." [] synonym: "(4-carboxyphenyl)chloromercury" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-carboxyphenyl)chloromercury" RELATED [ChemIDplus:] synonym: "4-carboxyphenylmercuric chloride" RELATED [ChemIDplus:] synonym: "4-chloromercuribenzoic acid" RELATED [ChemIDplus:] synonym: "4-chloromercuriobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H5ClHgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1/fC7H5O2.Cl.Hg/h8H;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=YFZOUMNUDGGHIW-CPDMJLRKCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "p-(chloromercuri)benzoic acid" RELATED [ChemIDplus:] synonym: "p-Chloromercuribenzoate" RELATED [KEGG COMPOUND:] synonym: "p-Chloromercuribenzoic acid" EXACT [KEGG COMPOUND:] synonym: "PCMB" RELATED [ChemIDplus:] xref: Beilstein:3662892 "Beilstein Registry Number" xref: ChemIDplus:59-85-8 "CAS Registry Number" xref: Gmelin:261316 "Gmelin Registry Number" xref: KEGG COMPOUND:59-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C03444 "KEGG COMPOUND" is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:25194 ! mercuribenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:28421 name: coproporphyrin I alt_id: CHEBI:23383 alt_id: CHEBI:3876 def: "A coproporphyrin that has formula C36H38N4O8." [] synonym: "3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid" RELATED [JCBN:] synonym: "C36H38N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C" RELATED SMILES [ChEBI:] synonym: "Coproporphyrin I" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-/f/h41,43,45,47H" RELATED InChI [ChEBI:] synonym: "InChIKey=VORBHEGMEBOMMB-KXQAHYSXDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05769 "KEGG COMPOUND" is_a: CHEBI:23388 ! coproporphyrin [Term] id: CHEBI:28422 name: 3-oxohexanoic acid alt_id: CHEBI:1640 alt_id: CHEBI:20171 def: "A 3-oxo monocarboxylic acid that has formula C6H10O3." [] synonym: "3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BDCLDNALSPBWPQ-FZOZFQFYCZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02122 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060008 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:28423 name: 6-methoxy-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:1234 alt_id: CHEBI:19730 def: "A derivative of 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones." [] synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C47H70O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+" RELATED InChI [ChEBI:] synonym: "InChIKey=AFTBILPWMUSGIN-MYCGWMCTBD" RELATED InChIKey [ChEBI:] xref: CiteXplore:4572721 "PubMed citation" xref: KEGG COMPOUND:C05813 "KEGG COMPOUND" is_a: CHEBI:22729 ! benzoquinones is_a: CHEBI:35795 ! polyprenylbenzoquinone relationship: has_functional_parent CHEBI:16509 ! 1,4-benzoquinone [Term] id: CHEBI:28424 name: alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide alt_id: CHEBI:21151 alt_id: CHEBI:21918 alt_id: CHEBI:27558 alt_id: CHEBI:5211 alt_id: CHEBI:7536 def: "A sialodiosylceramide consisting of the tetrasaccharide alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1(Glc)1(Neu5Ac)2(Cer)1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramides" RELATED [ChEBI:] synonym: "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide" RELATED [KEGG COMPOUND:] synonym: "alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [ChEBI:] synonym: "alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C53H90N3O29R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CD60a" RELATED [KEGG GLYCAN:] synonym: "Ganglioside GD3" RELATED [ChEBI:] synonym: "GD3" RELATED [KEGG COMPOUND:] synonym: "NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "NeuAc-alpha2->8NeuAc2->3LacCer" RELATED [KEGG COMPOUND:] xref: KEGG GLYCAN:G00113 "KEGG GLYCAN" is_a: CHEBI:36544 ! sialodiosylceramide [Term] id: CHEBI:28425 name: alpha-carotene alt_id: CHEBI:10215 alt_id: CHEBI:22447 def: "A cyclic carotene that has formula C40H56." [] synonym: "all-trans-alpha-carotene" RELATED [ChemIDplus:] synonym: "alpha-Carotene" EXACT [KEGG COMPOUND:] synonym: "beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=ANVAOWXLWRTKGA-JLTXGRSLBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2067408 "Beilstein Registry Number" xref: Beilstein:3227599 "Beilstein Registry Number" xref: ChemIDplus:432-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C05433 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070258 "LIPID MAPS instance" is_a: CHEBI:35163 ! cyclic carotene [Term] id: CHEBI:28426 name: cyanidin 3-O-beta-D-glucoside alt_id: CHEBI:23429 alt_id: CHEBI:3974 alt_id: CHEBI:537494 def: "An anthocyanin cation that has formula C21H21O11." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanidin 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Cyanidin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWHWFONKJEUEF-OLBRABKSDE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:7084-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C08604 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) [Term] id: CHEBI:28427 name: arabinoxylan alt_id: CHEBI:22602 alt_id: CHEBI:2797 is_a: CHEBI:22603 ! arabinoxylans [Term] id: CHEBI:28428 name: beta-hexachlorocyclohexane alt_id: CHEBI:22757 alt_id: CHEBI:3071 alt_id: CHEBI:481513 def: "A hexachlorocyclohexane that has formula C6H6Cl6." [] synonym: "(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "beta-1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG COMPOUND:] synonym: "beta-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "beta-BHC" RELATED [NIST Chemistry WebBook:] synonym: "beta-BHC" RELATED [KEGG COMPOUND:] synonym: "beta-HCH" RELATED [NIST Chemistry WebBook:] synonym: "beta-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:] synonym: "beta-lindane" RELATED [NIST Chemistry WebBook:] synonym: "beta-Lindane" RELATED [KEGG COMPOUND:] synonym: "C6H6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-CDRYSYESBR" RELATED InChIKey [ChEBI:] synonym: "trans-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1907338 "Beilstein Registry Number" xref: ChemIDplus:319-85-7 "CAS Registry Number" xref: KEGG COMPOUND:319-85-7 "CAS Registry Number" xref: KEGG COMPOUND:C06988 "KEGG COMPOUND" xref: NIST Chemistry WebBook:319-85-7 "CAS Registry Number" xref: UM-BBD:c0139 "UM-BBD compID" is_a: CHEBI:24536 ! hexachlorocyclohexane [Term] id: CHEBI:28429 name: (+)-dihydromyricetin alt_id: CHEBI:18447 alt_id: CHEBI:21 def: "A dihydromyricetin that has formula C15H12O8." [] synonym: "(+)-Ampelopsin" RELATED [KEGG COMPOUND:] synonym: "(+)-Dihydromyricetin" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:] synonym: "(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Ampelopsin" RELATED [KEGG COMPOUND:] synonym: "Ampeloptin" RELATED [ChemIDplus:] synonym: "C15H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydromyricetin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXSIXMJHKAJOD-LSDHHAIUBD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:4331256 "Beilstein Registry Number" xref: Beilstein:5303758 "Beilstein Registry Number" xref: ChemIDplus:27200-12-0 "CAS Registry Number" xref: KEGG COMPOUND:27200-12-0 "CAS Registry Number" xref: KEGG COMPOUND:C02906 "KEGG COMPOUND" is_a: CHEBI:28917 ! dihydromyricetin relationship: has_functional_parent CHEBI:18152 ! myricetin relationship: is_enantiomer_of CHEBI:48027 ! (-)-dihydromyricetin [Term] id: CHEBI:28430 name: aspulvinone G alt_id: CHEBI:22667 alt_id: CHEBI:2892 is_a: CHEBI:22669 ! aspulvinone [Term] id: CHEBI:28431 name: digitogenin alt_id: CHEBI:23726 alt_id: CHEBI:4547 def: "A 15beta-hydroxy steroid that has formula C27H44O5." [] synonym: "(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H44O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Digitogenin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=COVOPPXLDJVUSC-JPYPKGSXBY" RELATED InChIKey [ChEBI:] xref: Beilstein:94573 "Beilstein Registry Number" xref: KEGG COMPOUND:511-34-2 "CAS Registry Number" xref: KEGG COMPOUND:C08896 "KEGG COMPOUND" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36858 ! 2alpha-hydroxy steroid is_a: CHEBI:38090 ! 15beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35539 ! (25R)-5alpha-spirostan [Term] id: CHEBI:28432 name: 4alpha-methylcholest-8-en-3beta-ol alt_id: CHEBI:1948 alt_id: CHEBI:20488 def: "A cholestanoid that has formula C28H48O." [] synonym: "4alpha-methylcholest-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methylcholesta-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCEZIHJVTBQOLS-GDNVEGMJBX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05110 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:28433 name: phyllohydroquinone alt_id: CHEBI:10011 alt_id: CHEBI:27303 def: "A polyprenylhydroquinone that has formula C31H48O2." [] synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUFJIHPUGZHTHL-NKFFZRIABP" RELATED InChIKey [ChEBI:] synonym: "Phytonadiol" RELATED [ChemIDplus:] synonym: "Vitamin K hydroquinone" RELATED [KEGG COMPOUND:] synonym: "vitamin K1 hydroquinone" RELATED [ChemIDplus:] xref: Beilstein:3168075 "Beilstein Registry Number" xref: ChemIDplus:572-96-3 "CAS Registry Number" xref: KEGG COMPOUND:572-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C03313 "KEGG COMPOUND" is_a: CHEBI:26253 ! polyprenylhydroquinone [Term] id: CHEBI:28434 name: Selenomethionine se-oxide alt_id: CHEBI:26639 alt_id: CHEBI:9099 is_a: CHEBI:22078 ! Se-oxide is_a: CHEBI:26640 ! selenomethionines [Term] id: CHEBI:28435 name: 2,6-dichlorobenzamide alt_id: CHEBI:19393 alt_id: CHEBI:942 def: "A benzamide that has formula C7H5Cl2NO." [] synonym: "2,6-BAM" RELATED [ChemIDplus:] synonym: "2,6-dichlorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dichlorobenzamide" EXACT [KEGG COMPOUND:] synonym: "2,6-dichlorobenzoic acid amide" RELATED [ChEBI:] synonym: "BAM" RELATED [ChemIDplus:] synonym: "C7H5Cl2NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "DCB" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/f/h10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JHSPCUHPSIUQRB-GIMVELNWCN" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:1869103 "Beilstein Registry Number" xref: ChemIDplus:2008-58-4 "CAS Registry Number" xref: KEGG COMPOUND:2008-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C10934 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2008-58-4 "CAS Registry Number" is_a: CHEBI:22702 ! benzamides is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:28436 name: delphinidin alt_id: CHEBI:23600 alt_id: CHEBI:4382 def: "An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position." [] synonym: "3,3',4',5,5',7-Hexahydroxyflavylium" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1/fC15H11O7/h16-21H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKHRCGUTYDNCLE-YGHPVFBPCK" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1691007 "Beilstein Registry Number" xref: ChEBI:LMPK12010001 "LIPID MAPS instance" xref: ChemIDplus:13270-61-6 "CAS Registry Number" xref: KEGG COMPOUND:C05908 "KEGG COMPOUND" is_a: CHEBI:16366 ! anthocyanidin cation [Term] id: CHEBI:28437 name: 2-(2-aminoethyl)indole alt_id: CHEBI:19407 alt_id: CHEBI:962 is_a: CHEBI:38631 ! aminoalkylindole [Term] id: CHEBI:28438 name: 3-Hydroxy-1-indanone alt_id: CHEBI:1513 alt_id: CHEBI:20032 is_a: CHEBI:24789 ! indanones [Term] id: CHEBI:28439 name: GDP-3,6-dideoxy-D-galactose alt_id: CHEBI:21152 alt_id: CHEBI:5213 synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "guanosine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8-,10-,11-,14-,15?/m1/s1/f/h20,27,29H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GRUFZTGABLSDFG-IYVWQMSBDQ" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:35246 ! GDP-D-galactose [Term] id: CHEBI:28440 name: (2,6-dihydroxyphenyl)acetate alt_id: CHEBI:19400 synonym: "(2,6-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dihydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CROCAQYJJNCZQH-UICIYXCWCO" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(O)c1CC([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C06207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:952 ! (2,6-dihydroxyphenyl)acetic acid [Term] id: CHEBI:28441 name: alpha-Fuc-(1->4)-[alpha-Fuc-(1->2)-beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21432 alt_id: CHEBI:6400 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36642 ! glycohexaosylceramide [Term] id: CHEBI:28442 name: 15-oxo-prostaglandin F2alpha alt_id: CHEBI:19154 alt_id: CHEBI:760 synonym: "(5Z,13E)-9alpha,11alpha-dihydroxy-15-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Keto-PGF2a" RELATED [KEGG COMPOUND:] synonym: "15-Keto-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "15-Keto-prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "15-Keto-prostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "15-Ketoprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=LOLJEILMPWPILA-FJQKWVOCDG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35850-13-6 "CAS Registry Number" xref: KEGG COMPOUND:C05960 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010026 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15553 ! prostaglandin F2alpha [Term] id: CHEBI:28443 name: cyclohexa-1,4-diene-1-carbonyl-CoA alt_id: CHEBI:23459 alt_id: CHEBI:4004 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1" RELATED SMILES [ChEBI:] synonym: "Cyclohex-1,4-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1,4-diene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Cyclohex-1,4-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "InChI=1/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBFPJXYSCWCOLU-RVXHXRGRDD" RELATED InChIKey [ChEBI:] xref: ChEBI:c0214 "UM-BBD compID" xref: KEGG COMPOUND:C09810 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28444 name: methyl 2-diazo-2-acetamidohexanoate alt_id: CHEBI:25245 alt_id: CHEBI:6850 is_a: CHEBI:35748 ! fatty acid ester [Term] id: CHEBI:28445 name: vincristine alt_id: CHEBI:242808 alt_id: CHEBI:27289 alt_id: CHEBI:658018 alt_id: CHEBI:682167 alt_id: CHEBI:9987 def: "A vinca alkaloid that has formula C46H56N4O10." [] synonym: "22-oxovincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "22-Oxovincaleukoblastine" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C46H56N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGWKCGZFUXNPDA-XQKSVPLYBW" RELATED InChIKey [ChEBI:] synonym: "leurocristine" RELATED [ChemIDplus:] synonym: "Vincristine" EXACT [KEGG COMPOUND:] xref: Beilstein:4779289 "Beilstein Registry Number" xref: ChemIDplus:57-22-7 "CAS Registry Number" xref: KEGG COMPOUND:57-22-7 "CAS Registry Number" xref: KEGG COMPOUND:C07204 "KEGG COMPOUND" is_a: CHEBI:27288 ! vinca alkaloid relationship: has_parent_hydride CHEBI:27375 ! vincaleukoblastine [Term] id: CHEBI:28446 name: 3D-3,5/4-trihydroxycyclohexane-1,2-dione alt_id: CHEBI:20887 def: "A 3,5/4-trihydroxycyclohexane-1,2-dione that has formula C6H8O5." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHFQRUVRUBHHRE-CJPQEGFPBZ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3199845 "Beilstein Registry Number" is_a: CHEBI:16145 ! 3,5/4-trihydroxycyclohexane-1,2-dione relationship: is_tautomer_of CHEBI:4077 ! (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one [Term] id: CHEBI:28447 name: N-acetyl-D-galactosamine 6-sulfate alt_id: CHEBI:21504 alt_id: CHEBI:7112 is_a: CHEBI:24155 ! galactosamine sulfate relationship: has_functional_parent CHEBI:28037 ! N-acetyl-D-galactosamine [Term] id: CHEBI:28448 name: N-acetylglucosamine 4-sulfate alt_id: CHEBI:21608 alt_id: CHEBI:7202 is_a: CHEBI:37878 ! glucosamine sulfate [Term] id: CHEBI:28449 name: alpha-(Methylenecyclopropyl)glycine alt_id: CHEBI:10205 alt_id: CHEBI:22367 is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:28450 name: 3'-phosphoadenylyl selenate alt_id: CHEBI:1354 alt_id: CHEBI:19856 is_a: CHEBI:26628 ! selenium molecular entity relationship: has_functional_parent CHEBI:17985 ! adenosine 3',5'-bismonophosphate [Term] id: CHEBI:28451 name: N-acetyl-beta-D-galactosaminide alt_id: CHEBI:21577 alt_id: CHEBI:7167 synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Acetyl-beta-D-galactosaminide" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-beta-D-galactosaminides" RELATED [ChEBI:] xref: KEGG COMPOUND:C01224 "KEGG COMPOUND" is_a: CHEBI:28761 ! N-acetyl-D-galactosaminide [Term] id: CHEBI:28452 name: 3-chloroacrylaldehyde alt_id: CHEBI:1473 alt_id: CHEBI:19983 is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:28453 name: (20S)-20-hydroxypregn-4-en-3-one alt_id: CHEBI:1295 alt_id: CHEBI:19800 alt_id: CHEBI:387 def: "A 20-hydroxypregn-4-en-3-one that has formula C21H32O2." [] synonym: "(20S)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-20-Hydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "20alpha-dihydroprogesterone" RELATED [ChEBI:] synonym: "20alpha-Hydroxy-4-pregnen-3-one" RELATED [KEGG COMPOUND:] synonym: "20alpha-Hydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "20alpha-Hydroxyprogesterone" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydroprogesterone" RELATED [ChemIDplus:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWBRUCCWZPSBFC-RXRZZTMXBM" RELATED InChIKey [ChEBI:] xref: Beilstein:2220567 "Beilstein Registry Number" xref: Beilstein:5754299 "Beilstein Registry Number" xref: ChemIDplus:145-14-2 "CAS Registry Number" xref: KEGG COMPOUND:145-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C03965 "KEGG COMPOUND" xref: KEGG COMPOUND:C04042 "KEGG COMPOUND" is_a: CHEBI:36728 ! 20-hydroxypregn-4-en-3-one [Term] id: CHEBI:28454 name: Selenocysteine selenate alt_id: CHEBI:26631 alt_id: CHEBI:9094 is_a: CHEBI:26632 ! selenocysteines [Term] id: CHEBI:28455 name: D-arabinitol 1-phosphate alt_id: CHEBI:21227 alt_id: CHEBI:51798 alt_id: CHEBI:6176 def: "An arabinitol phosphate that has formula C5H13O8P." [] synonym: "1-O-phosphono-D-arabinitol" RELATED [IUPAC:] synonym: "5-O-phosphono-L-arabinitol" RELATED [ChEBI:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-arabinitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-JNXKFHCMDJ" RELATED InChIKey [ChEBI:] synonym: "L-Arabinitol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03509 "KEGG COMPOUND" is_a: CHEBI:22295 ! alditol 5-phosphate is_a: CHEBI:22593 ! arabinitol phosphate relationship: has_functional_parent CHEBI:18333 ! D-arabinitol relationship: has_functional_parent CHEBI:18403 ! L-arabinitol relationship: is_conjugate_acid_of CHEBI:58566 ! D-arabinitol 1-phosphate(2-) [Term] id: CHEBI:28456 name: L-threo-3-methylmalic acid alt_id: CHEBI:21400 alt_id: CHEBI:6335 synonym: "C[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-VWLPWOFADC" RELATED InChIKey [ChEBI:] is_a: CHEBI:26982 ! threo-3-methylmalic acid relationship: is_enantiomer_of CHEBI:27736 ! D-threo-3-methylmalic acid [Term] id: CHEBI:28457 name: 2,6-dichlorophenol alt_id: CHEBI:135372 alt_id: CHEBI:19395 alt_id: CHEBI:946 def: "A dichlorophenol that has formula C6H4Cl2O." [] synonym: "2,6-DCP" RELATED [ChEBI:] synonym: "2,6-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "2,6-dichlorophenol" EXACT [ChEBI:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: ChEBI:c0329 "UM-BBD compID" xref: ChemIDplus:87-65-0 "CAS Registry Number" xref: KEGG COMPOUND:87-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C07096 "KEGG COMPOUND" is_a: CHEBI:23702 ! dichlorophenol [Term] id: CHEBI:28458 name: D-talose alt_id: CHEBI:21102 alt_id: CHEBI:4253 def: "A talose that has formula C6H12O6." [] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-talo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-talo-Hexose" RELATED [KEGG COMPOUND:] synonym: "D-talose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Talose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-KAZBKCHUBG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2595-98-4 "CAS Registry Number" xref: KEGG COMPOUND:C06467 "KEGG COMPOUND" is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:37710 ! talose [Term] id: CHEBI:28459 name: D-alpha-glutamyl phosphate alt_id: CHEBI:10254 alt_id: CHEBI:22397 def: "An alpha-glutamyl phosphate that has formula C5H10NO7P." [] synonym: "(4R)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "alpha-D-Glutamyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "InChI=1/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m1/s1/f/h7,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHMNHCAJNORJNE-NPUBAABZDD" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03734 "KEGG COMPOUND" is_a: CHEBI:50163 ! alpha-glutamyl phosphate relationship: is_enantiomer_of CHEBI:28296 ! L-alpha-glutamyl phosphate [Term] id: CHEBI:28460 name: maltotetraose alt_id: CHEBI:25145 alt_id: CHEBI:6671 is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:28461 name: 4-Dedimethyl-6-dehydro-anhydrotetracycline alt_id: CHEBI:1818 alt_id: CHEBI:20354 is_a: CHEBI:26895 ! tetracyclines [Term] id: CHEBI:28462 name: ajmaline alt_id: CHEBI:22275 alt_id: CHEBI:2525 alt_id: CHEBI:40717 alt_id: CHEBI:622990 def: "An ajmalan derivative having hydroxy substituents at the 17- and 21-positions." [] synonym: "(+)-Ajmaline" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "ajmalan-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ajmaline" EXACT [KEGG COMPOUND:] synonym: "C20H26N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDRUOGAGYHKKD-RQBLFBSQBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4360-12-7 "CAS Registry Number" xref: KEGG COMPOUND:4360-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C06542 "KEGG COMPOUND" is_a: CHEBI:38958 ! indole alkaloid relationship: has_parent_hydride CHEBI:37673 ! ajmalan relationship: is_conjugate_base_of CHEBI:58567 ! ajmalinium [Term] id: CHEBI:28463 name: aspidospermine alt_id: CHEBI:22665 alt_id: CHEBI:2889 relationship: has_parent_hydride CHEBI:38486 ! aspidospermidine [Term] id: CHEBI:28464 name: 4-hydroxy-6-methylpretetramide alt_id: CHEBI:1849 alt_id: CHEBI:20385 is_a: CHEBI:25333 ! pretetramide [Term] id: CHEBI:28465 name: acetaldehyde oxime alt_id: CHEBI:22157 alt_id: CHEBI:2384 def: "An aldoxime that has formula C2H5NO." [] synonym: "[H]C(C)=NO" RELATED SMILES [ChEBI:] synonym: "acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetaldehyde oxime" EXACT [KEGG COMPOUND:] synonym: "Acetaldoxime" RELATED [KEGG COMPOUND:] synonym: "Aldoxime" RELATED [KEGG COMPOUND:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "ethanal oxime" RELATED [IUPAC:] synonym: "ethylidenehydroxylamine" RELATED [ChemIDplus:] synonym: "InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZENGILVLUJGJX-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:107-29-9 "CAS Registry Number" xref: ChemIDplus:1209252 "Beilstein Registry Number" xref: Gmelin:217292 "Gmelin Registry Number" xref: KEGG COMPOUND:107-29-9 "CAS Registry Number" xref: KEGG COMPOUND:C02658 "KEGG COMPOUND" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:28467 name: tris[glycosyl(phosphoglyceryl)]n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18840 alt_id: CHEBI:296 is_a: CHEBI:26186 ! polyprenyl phospho oligosaccharide [Term] id: CHEBI:28468 name: 1-O-palmitoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:19080 alt_id: CHEBI:665 def: "An sn-glycero-3-phosphocholine compounds compound having a palmitoyl substituent at the 1-hydroxy position" [] synonym: "(7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Palmitoyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Palmitoylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "C24H51NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1/fC24H51NO7P/h28H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASWBNKHCZGQVJV-FJFZNJNHDH" RELATED InChIKey [ChEBI:] xref: Beilstein:10046330 "Beilstein Registry Number" xref: Beilstein:3573387 "Beilstein Registry Number" xref: KEGG COMPOUND:C04102 "KEGG COMPOUND" is_a: CHEBI:17504 ! 1-O-acyl-sn-glycero-3-phosphocholine relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:28469 name: 4-(hydroxyamino)quinoline N-oxide alt_id: CHEBI:11943 alt_id: CHEBI:1855 alt_id: CHEBI:20394 alt_id: CHEBI:232929 def: "A quinoline N-oxide that has formula C9H8N2O2." [] synonym: "4-(hydroxyamino)quinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxyaminoquinoline N-oxide" RELATED [ChEBI:] synonym: "4-Hydroxyaminoquinoline N-oxide" RELATED [KEGG COMPOUND:] synonym: "C9H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGXCMUKDRZHNCO-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "ONc1cc[n+]([O-])c2ccccc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:4637-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C04050 "KEGG COMPOUND" is_a: CHEBI:26508 ! quinoline N-oxide is_a: CHEBI:36709 ! aminoquinoline [Term] id: CHEBI:28470 name: 3,5-dihydro-4H-imidazol-4-one alt_id: CHEBI:1884 alt_id: CHEBI:20428 alt_id: CHEBI:2083 def: "An imidazolinone that has formula C3H4N2O." [] synonym: "3,5-dihydro-4H-imidazol-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Imidazolone" RELATED [KEGG COMPOUND:] synonym: "C3H4N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imidazolone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CAAMSDWKXXPUJR-JSWHHWTPCC" RELATED InChIKey [ChEBI:] synonym: "O=C1CN=CN1" RELATED SMILES [ChEBI:] xref: Beilstein:105893 "Beilstein Registry Number" xref: KEGG COMPOUND:C06195 "KEGG COMPOUND" is_a: CHEBI:24781 ! imidazolinone [Term] id: CHEBI:28471 name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22087 alt_id: CHEBI:9794 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36642 ! glycohexaosylceramide [Term] id: CHEBI:28472 name: proanthocyanidin A2 alt_id: CHEBI:26266 alt_id: CHEBI:8425 is_a: CHEBI:26267 ! proanthocyanidin [Term] id: CHEBI:28473 name: Dimethylallyltryptophan alt_id: CHEBI:23804 alt_id: CHEBI:4617 is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:28474 name: gamma-amino-gamma-cyanobutanoic acid alt_id: CHEBI:10558 alt_id: CHEBI:24187 def: "A gamma-amino acid that has formula C5H8N2O2." [] synonym: "4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-4-cyanobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "4-amino-4-cyanobutyric acid" RELATED [ChemIDplus:] synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-Amino-gamma-cyanobutanoate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXWQLTOXWVWMOH-FZOZFQFYCL" RELATED InChIKey [ChEBI:] synonym: "NC(CCC(O)=O)C#N" RELATED SMILES [ChEBI:] xref: Beilstein:2960649 "Beilstein Registry Number" xref: ChemIDplus:14046-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C05715 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01100037 "LIPID MAPS instance" is_a: CHEBI:33707 ! gamma-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:28475 name: phosphoglycolohydroxamic acid alt_id: CHEBI:26056 alt_id: CHEBI:26072 alt_id: CHEBI:426103 alt_id: CHEBI:44852 alt_id: CHEBI:8148 alt_id: CHEBI:8157 def: "The hydroxamate of phosphoglycolic acid." [] synonym: "2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO6P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAXHHWZKQZIJID-UXQYJXSCCI" RELATED InChIKey [ChEBI:] synonym: "ONC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Phosphoglycolohydroxamate" RELATED [KEGG COMPOUND:] synonym: "Phosphoglycolohydroxamic Acid" EXACT [DrugBank:] xref: Beilstein:1870128 "Beilstein Registry Number" xref: ChemIDplus:51528-59-7 "CAS Registry Number" xref: DrugBank:DB03026 "DrugBank" xref: KEGG COMPOUND:C05348 "KEGG COMPOUND" is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:37481 ! amidoalkyl phosphate relationship: has_functional_parent CHEBI:17497 ! glycolic acid [Term] id: CHEBI:28476 name: m-tolualdehyde alt_id: CHEBI:1592 alt_id: CHEBI:20122 def: "A tolualdehyde compound with the methyl substituent at the 3-position." [] synonym: "3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "3-Tolylaldehyde" RELATED [ChemIDplus:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OVWYEQOVUDKZNU-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "m-Methylbenzaldehyde" RELATED [ChemIDplus:] synonym: "m-Tolualdehyde" EXACT [KEGG COMPOUND:] synonym: "m-Toluylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "m-Tolyl aldehyde" RELATED [ChemIDplus:] xref: Beilstein:741964 "Beilstein Registry Number" xref: ChemIDplus:620-23-5 "CAS Registry Number" xref: Gmelin:482069 "Gmelin Registry Number" xref: KEGG COMPOUND:620-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C07209 "KEGG COMPOUND" xref: NIST Chemistry WebBook:620-23-5 "CAS Registry Number" is_a: CHEBI:27020 ! tolualdehyde [Term] id: CHEBI:28477 name: 7alpha,12alpha-dihydroxycholest-4-en-3-one alt_id: CHEBI:20797 alt_id: CHEBI:2289 synonym: "4-cholesten-7alpha,12alpha-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha,12alpha-Dihydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQPYXHJTHPHOMM-NIBOIBLTBF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05457 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030114 "LIPID MAPS instance" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:28478 name: 2-hydroxyphenylacetic acid alt_id: CHEBI:1169 alt_id: CHEBI:19655 relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:28479 name: D-tyrosine alt_id: CHEBI:21111 alt_id: CHEBI:42299 alt_id: CHEBI:4258 def: "A tyrosine that has formula C9H11NO3." [] synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Tyrosin" RELATED [ChEBI:] synonym: "D-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tyrosine" EXACT [KEGG COMPOUND:] synonym: "D-TYROSINE" EXACT [PDBeChem:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-SQFIXDETDH" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2212157 "Beilstein Registry Number" xref: ChemIDplus:556-02-5 "CAS Registry Number" xref: Gmelin:603524 "Gmelin Registry Number" xref: KEGG COMPOUND:556-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C06420 "KEGG COMPOUND" xref: PDBeChem:DTY "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:18186 ! tyrosine relationship: is_conjugate_acid_of CHEBI:32773 ! D-tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32775 ! D-tyrosinium relationship: is_enantiomer_of CHEBI:17895 ! L-tyrosine relationship: is_tautomer_of CHEBI:58570 ! D-tyrosine zwitterion [Term] id: CHEBI:2848 name: artabsin def: "A tricyclic sesquiterpene lactone found in wormwood." [] synonym: "(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC[C@](C)(O)C3=CCC(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "Artabsin" EXACT [KEGG COMPOUND:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXBCLQRTBGRRDB-MJVIGCOGBB" RELATED InChIKey [ChEBI:] xref: Beilstein:22189 "Beilstein Registry Number" xref: ChemIDplus:24399-20-0 "CAS Registry Number" xref: KEGG COMPOUND:24399-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C09301 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:28480 name: L-lyxose alt_id: CHEBI:21357 alt_id: CHEBI:6269 def: "A lyxose that has formula C5H10O5." [] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-YUPRTTJUBE" RELATED InChIKey [ChEBI:] synonym: "L-Lyx" RELATED [JCBN:] synonym: "L-lyxo-furanose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Lyxose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1949-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C01508 "KEGG COMPOUND" is_a: CHEBI:25097 ! lyxose relationship: is_enantiomer_of CHEBI:16789 ! D-lyxose [Term] id: CHEBI:28481 name: L-iduronic acid alt_id: CHEBI:21341 alt_id: CHEBI:6252 def: "An iduronic acid that has formula C6H10O7." [] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ido-hexuronic acid" RELATED [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-WAWNUFGVDC" RELATED InChIKey [ChEBI:] synonym: "L-iduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Iduronic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:2073-35-0 "CAS Registry Number" xref: KEGG COMPOUND:C06472 "KEGG COMPOUND" is_a: CHEBI:24769 ! iduronic acid relationship: is_conjugate_acid_of CHEBI:21338 ! L-iduronate [Term] id: CHEBI:28482 name: quinidine sulfate alt_id: CHEBI:26497 alt_id: CHEBI:8722 is_a: CHEBI:38013 ! alkaloid sulfate salt relationship: has_functional_parent CHEBI:28593 ! quinidine [Term] id: CHEBI:28483 name: N-acetylhistamine alt_id: CHEBI:1775 alt_id: CHEBI:20295 alt_id: CHEBI:40586 synonym: "4-(2-acetamidoethyl)imidazole" RELATED [ChEBI:] synonym: "4-(2-acetylaminoethyl)imidazole" RELATED [ChEBI:] synonym: "4-(beta-Acetylaminoethyl)imidazole" RELATED [KEGG COMPOUND:] synonym: "C7H11N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XJWPISBUKWZALE-DEPUQRHOCR" RELATED InChIKey [ChEBI:] synonym: "N-[2-(1H-imidazol-4-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE" RELATED [PDBeChem:] xref: Beilstein:6330 "Beilstein Registry Number" xref: ChemIDplus:673-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C05135 "KEGG COMPOUND" xref: PDBeChem:AHN "PDBeChem" relationship: has_functional_parent CHEBI:18295 ! histamine [Term] id: CHEBI:28484 name: isovaleric acid alt_id: CHEBI:24930 alt_id: CHEBI:43426 alt_id: CHEBI:6069 def: "A methylbutyric acid that has formula C5H10O2." [] synonym: "3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbutanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-Methylbuttersaeure" RELATED [ChEBI:] synonym: "3-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWYFCOCPABKNJV-BRMMOCHJCH" RELATED InChIKey [ChEBI:] synonym: "isobutylformic acid" RELATED [ChemIDplus:] synonym: "isopropylacetic acid" RELATED [ChemIDplus:] synonym: "Isovaleriansaeure" RELATED [ChEBI:] synonym: "Isovaleric acid" EXACT [KEGG COMPOUND:] synonym: "ISOVALERIC ACID" EXACT [PDBeChem:] xref: ChemIDplus:1098522 "Beilstein Registry Number" xref: ChemIDplus:503-74-2 "CAS Registry Number" xref: Gmelin:101117 "Gmelin Registry Number" xref: KEGG COMPOUND:503-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C08262 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020181 "LIPID MAPS instance" xref: NIST Chemistry WebBook:503-74-2 "CAS Registry Number" xref: PDBeChem:IVA "PDBeChem" is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:38653 ! methylbutyric acid is_a: CHEBI:39417 ! branched-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:48942 ! isovalerate [Term] id: CHEBI:28485 name: polypodine B alt_id: CHEBI:26198 alt_id: CHEBI:623057 alt_id: CHEBI:8316 def: "A 5beta-hydroxy steroid that has formula C27H44O8." [] synonym: "(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta,5beta,14,20,22R,25-heptahydroxycholest-7-en-6-one" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMFLGNRCCFYOKL-ACCCYTKYBN" RELATED InChIKey [ChEBI:] synonym: "Polypodine B" EXACT [KEGG COMPOUND:] xref: Beilstein:4770654 "Beilstein Registry Number" xref: ChemIDplus:18069-14-2 "CAS Registry Number" xref: KEGG COMPOUND:18069-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C08834 "KEGG COMPOUND" is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid is_a: CHEBI:38195 ! 5beta-hydroxy steroid [Term] id: CHEBI:28486 name: hyoscyamine sulfate dihydrate alt_id: CHEBI:24755 alt_id: CHEBI:5830 is_a: CHEBI:38013 ! alkaloid sulfate salt relationship: has_functional_parent CHEBI:16684 ! atropine [Term] id: CHEBI:28487 name: reserpine alt_id: CHEBI:143952 alt_id: CHEBI:26531 alt_id: CHEBI:8808 def: "An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria." [] synonym: "(-)-reserpine" RELATED [ChemIDplus:] synonym: "(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5-trimethoxybenzoyl methyl reserpate" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:] synonym: "Apoplon" RELATED [ChemIDplus:] synonym: "C33H40N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEVHRUUCFGRFIF-MDEJGZGSBW" RELATED InChIKey [ChEBI:] synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Reserpin" RELATED [NIST Chemistry WebBook:] synonym: "Reserpine" EXACT [KEGG COMPOUND:] synonym: "Serpalan" RELATED [NIST Chemistry WebBook:] xref: Beilstein:102014 "Beilstein Registry Number" xref: Beilstein:5326088 "Beilstein Registry Number" xref: ChemIDplus:50-55-5 "CAS Registry Number" xref: KEGG COMPOUND:50-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C06539 "KEGG COMPOUND" xref: KEGG DRUG:D00197 "KEGG DRUG" xref: NIST Chemistry WebBook:50-55-5 "CAS Registry Number" is_a: CHEBI:27358 ! yohimban alkaloid is_a: CHEBI:38481 ! alkaloid ester relationship: has_functional_parent CHEBI:46690 ! reserpic acid relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:28488 name: m-xylene alt_id: CHEBI:10590 alt_id: CHEBI:135131 alt_id: CHEBI:25100 def: "A xylene that has formula C8H10." [] synonym: "1,3-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "1,3-Dimethylbenzol" RELATED [ChEBI:] synonym: "1,3-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Xylene" RELATED [KEGG COMPOUND:] synonym: "3-xylene" RELATED [ChemIDplus:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IVSZLXZYQVIEFR-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "m-dimethylbenzene" RELATED [UM-BBD:] synonym: "m-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "m-Xylene" EXACT [KEGG COMPOUND:] synonym: "m-Xylol" RELATED [UM-BBD:] synonym: "meta-xylene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:605441 "Beilstein Registry Number" xref: ChemIDplus:108-38-3 "CAS Registry Number" xref: Gmelin:101390 "Gmelin Registry Number" xref: KEGG COMPOUND:108-38-3 "CAS Registry Number" xref: KEGG COMPOUND:C07208 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-38-3 "CAS Registry Number" xref: UM-BBD:c0240 "UM-BBD compID" is_a: CHEBI:27338 ! xylene [Term] id: CHEBI:28489 name: 2-chloro(maleyl)acetic acid alt_id: CHEBI:1045 alt_id: CHEBI:19509 is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:36192 ! hex-2-enedioic acid [Term] id: CHEBI:28490 name: L-methionine sulfoximine alt_id: CHEBI:21364 alt_id: CHEBI:339930 alt_id: CHEBI:6273 def: "A methionine sulfoximine that has formula C5H12N2O3S." [] synonym: "(2S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTAYKAGBXMACB-JEHJCJDWDU" RELATED InChIKey [ChEBI:] synonym: "L-Methionine sulfoximine" EXACT [KEGG COMPOUND:] xref: Beilstein:6175446 "Beilstein Registry Number" xref: ChemIDplus:15985-39-4 "CAS Registry Number" xref: KEGG COMPOUND:15985-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C03510 "KEGG COMPOUND" is_a: CHEBI:47833 ! methionine sulfoximine relationship: has_role CHEBI:24319 ! glutamine synthetase inhibitor [Term] id: CHEBI:28491 name: heparin glucosamine 3-O-sulfate alt_id: CHEBI:24504 alt_id: CHEBI:5666 relationship: has_functional_parent CHEBI:27619 ! heparin glucosamine [Term] id: CHEBI:28492 name: 5-methylbarbituric acid alt_id: CHEBI:20606 alt_id: CHEBI:2093 def: "A barbiturate that has formula C5H6N2O3." [] synonym: "5-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "5-Methylbarbiturate" RELATED [KEGG COMPOUND:] synonym: "5-methylbarbituric acid" EXACT [ChemIDplus:] synonym: "5-methylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOMAEJQBTWAPAN-ZDKSUBDRCX" RELATED InChIKey [ChEBI:] xref: Beilstein:127336 "Beilstein Registry Number" xref: ChemIDplus:2417-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C05281 "KEGG COMPOUND" is_a: CHEBI:22693 ! barbiturates relationship: is_conjugate_acid_of CHEBI:58571 ! 5-methylbarbituride [Term] id: CHEBI:28493 name: decanoyl-CoA alt_id: CHEBI:23575 alt_id: CHEBI:4348 def: "A 3-hydroxybenzoyl-CoA that has formula C31H54N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-decanoate" RELATED [ChemIDplus:] synonym: "Decanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Decanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "InChI=1/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CNKJPHSEFDPYDB-SMJVOMJGDY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1264-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C05274 "KEGG COMPOUND" is_a: CHEBI:15484 ! 3-hydroxybenzoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:30813 ! decanoic acid [Term] id: CHEBI:28494 name: cardiolipin alt_id: CHEBI:23037 alt_id: CHEBI:3411 alt_id: CHEBI:41403 def: "A phospholipid composed of two molecules of phosphatidic acid covalently linked to a molecule of glycerol. Cardiolipins have four acyl chains which are usually unsaturated, though the specific fatty acids vary depending on the organisms." [] synonym: "1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "C13H18O17P2R4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cardiolipin" EXACT [KEGG COMPOUND:] synonym: "CARDIOLIPIN" EXACT [PDBeChem:] synonym: "cardiolipins" RELATED [ChEBI:] synonym: "Diphosphatidylglycerol" RELATED [KEGG COMPOUND:] synonym: "OC(COP(O)(=O)OCC(COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3196084 "PubMed citation" xref: KEGG COMPOUND:C05980 "KEGG COMPOUND" xref: LIPID MAPS:LMGP12010000 "LIPID MAPS instance" xref: PDBeChem:CDN "PDBeChem" is_a: CHEBI:17517 ! phosphatidylglycerol [Term] id: CHEBI:28495 name: D-galactosyl-N-acetyl-alpha-D-galactosaminide alt_id: CHEBI:20972 alt_id: CHEBI:4150 is_a: CHEBI:28257 ! N-acetyl-alpha-D-galactosaminide is_a: CHEBI:35319 ! O-glycosylglycoside [Term] id: CHEBI:28496 name: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine alt_id: CHEBI:10536 alt_id: CHEBI:12538 alt_id: CHEBI:12540 alt_id: CHEBI:212879 alt_id: CHEBI:23603 alt_id: CHEBI:40570 def: "A tripeptoid arising from cleavage of both rings of a penicillin derivative." [] synonym: "(alpha-Aminoadipyl)-cys-val" RELATED [ChemIDplus:] synonym: "5-(2-Aminoad)-cys-val" RELATED [ChemIDplus:] synonym: "AADCV" RELATED [ChemIDplus:] synonym: "ACV" RELATED [KEGG COMPOUND:] synonym: "C14H25N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] synonym: "delta(L-2-aminoadipyl)-L-cysteinyl-D-valine" RELATED [ChEBI:] synonym: "InChI=1/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1/f/h16-17,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYEIJZFKOAXBBV-RMCHSPLRDD" RELATED InChIKey [ChEBI:] synonym: "L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE" RELATED [ChEBI:] synonym: "L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] synonym: "N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:21566-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C05556 "KEGG COMPOUND" xref: PDBeChem:ACV "PDBeChem" is_a: CHEBI:27267 ! valine derivative relationship: is_conjugate_acid_of CHEBI:58572 ! N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate [Term] id: CHEBI:28497 name: N-acetyl-beta-D-galactosamine alt_id: CHEBI:156835 alt_id: CHEBI:21576 alt_id: CHEBI:44496 alt_id: CHEBI:7166 def: "A N-acetyl-D-galactosamine that has formula C8H15NO6." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-MTVNJSMADQ" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-beta-D-galactosamine" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-beta-D-galactosamine" EXACT [ChEBI:] xref: ChemIDplus:1811-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C05021 "KEGG COMPOUND" is_a: CHEBI:28037 ! N-acetyl-D-galactosamine [Term] id: CHEBI:28498 name: 5-amino-1-ribofuranosylimidazole-4-carboxamide alt_id: CHEBI:2025 alt_id: CHEBI:20539 is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:26556 ! 1-ribosylimidazolecarboxamide [Term] id: CHEBI:28499 name: kaempferol alt_id: CHEBI:146884 alt_id: CHEBI:24944 alt_id: CHEBI:43598 alt_id: CHEBI:6100 def: "A flavonol that has formula C15H10O6." [] synonym: "3,4',5,7-Tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol" RELATED [KEGG COMPOUND:] synonym: "5,7,4'-trihydroxyflavonol" RELATED [ChemIDplus:] synonym: "C.I. 75640" RELATED [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "campherol" RELATED [ChemIDplus:] synonym: "InChI=1/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYRMWMYZSQPJKC-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Indigo yellow" RELATED [KEGG COMPOUND:] synonym: "Kaempferol" EXACT [ChEBI:] synonym: "Kaempferol" EXACT [KEGG COMPOUND:] synonym: "Kaempherol" RELATED [KEGG COMPOUND:] synonym: "Kempferol" RELATED [KEGG COMPOUND:] synonym: "Nimbecetin" RELATED [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "Pelargidenolon" RELATED [KEGG COMPOUND:] synonym: "Populnetin" RELATED [KEGG COMPOUND:] synonym: "Rhamnolutein" RELATED [KEGG COMPOUND:] synonym: "Rhamnolutin" RELATED [KEGG COMPOUND:] synonym: "Robigenin" RELATED [KEGG COMPOUND:] synonym: "Swartziol" RELATED [KEGG COMPOUND:] synonym: "Trifolitin" RELATED [KEGG COMPOUND:] xref: Beilstein:304401 "Beilstein Registry Number" xref: ChemIDplus:520-18-3 "CAS Registry Number" xref: KEGG COMPOUND:520-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C05903 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12110003 "LIPID MAPS instance" xref: PDBeChem:KMP "PDBeChem" is_a: CHEBI:28802 ! flavonols is_a: CHEBI:38684 ! tetrahydroxyflavone relationship: is_conjugate_acid_of CHEBI:58573 ! kaempferol oxoanion [Term] id: CHEBI:28500 name: N(3'')-acetylkanamycin alt_id: CHEBI:21827 alt_id: CHEBI:7380 synonym: "N(3'')-acetylkanamycins" RELATED [ChEBI:] synonym: "N3'-Acetylkanamycin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02857 "KEGG COMPOUND" is_a: CHEBI:22201 ! acetylkanamycin [Term] id: CHEBI:28501 name: N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:21460 alt_id: CHEBI:7080 is_a: CHEBI:21836 ! N(4)-glycosyl-L-asparagine [Term] id: CHEBI:28502 name: tolazoline alt_id: CHEBI:143448 alt_id: CHEBI:27018 alt_id: CHEBI:9614 def: "An imidazole that has formula C10H12N2." [] synonym: "2-Benzyl-2-imidazoline" RELATED [ChemIDplus:] synonym: "2-benzyl-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Benzyl-4,5-imidazoline" RELATED [ChemIDplus:] synonym: "2-Benzylimidazoline" RELATED [ChemIDplus:] synonym: "4,5-Dihydro-2-(phenylmethyl)-1H-imidazole" RELATED [KEGG COMPOUND:] synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN=C(Cc2ccccc2)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVZKJJQOZQXQB-WXRBYKJCCZ" RELATED InChIKey [ChEBI:] synonym: "Tolazoline" EXACT [KEGG COMPOUND:] xref: Beilstein:128757 "Beilstein Registry Number" xref: ChemIDplus:59-98-3 "CAS Registry Number" xref: KEGG COMPOUND:59-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C07147 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-98-3 "CAS Registry Number" is_a: CHEBI:24780 ! imidazoles relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist [Term] id: CHEBI:28503 name: gitoxin alt_id: CHEBI:24251 alt_id: CHEBI:282419 alt_id: CHEBI:5365 def: "A cardenolide glycoside that has formula C41H64O14." [] synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "C41H64O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gitoxigenin 3-O-tridigitoxoside" RELATED [KEGG COMPOUND:] synonym: "Gitoxin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKRDZKPBAOKJBT-CNPIRKNPBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:4562-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C08866 "KEGG COMPOUND" is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_functional_parent CHEBI:38105 ! gitoxigenin [Term] id: CHEBI:28504 name: dTDP-D-glucuronate alt_id: CHEBI:10523 alt_id: CHEBI:23552 def: "A glucuronate that has formula C16H24N2O17P2." [] synonym: "C16H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10-,11+,12-,15?/m0/s1/fC16H21N2O17P2/h17H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WNUWWHMCMPDGLG-VKLZTJGWDQ" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(D-glucopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06017 "KEGG COMPOUND" is_a: CHEBI:23557 ! dTDP-sugar is_a: CHEBI:33903 ! glucuronates relationship: has_functional_parent CHEBI:15748 ! D-glucuronate [Term] id: CHEBI:28505 name: inosine 5'-tetraphosphate alt_id: CHEBI:24842 alt_id: CHEBI:5928 is_a: CHEBI:24843 ! inosine phosphate is_a: CHEBI:37067 ! purine ribonucleoside 5'-tetraphosphate [Term] id: CHEBI:28506 name: arsonoacetic acid alt_id: CHEBI:22639 alt_id: CHEBI:2847 def: "An organoarsonic acid that has formula C2H5AsO5." [] synonym: "(carboxymethyl)arsonic acid" RELATED [ChemIDplus:] synonym: "Arsonoacetate" RELATED [KEGG COMPOUND:] synonym: "arsonoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5AsO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIYRQHPXBLWQRE-HPEAKAIJCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[As](O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1764356 "Beilstein Registry Number" xref: ChEBI:c0524 "UM-BBD compID" xref: ChemIDplus:107-38-0 "CAS Registry Number" xref: KEGG COMPOUND:107-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C06550 "KEGG COMPOUND" is_a: CHEBI:22638 ! organoarsonic acid [Term] id: CHEBI:28507 name: cytidine 2'-phosphate alt_id: CHEBI:23516 alt_id: CHEBI:4054 def: "A cytidine phosphate compound having the phosphate group at the 2'-position." [] synonym: "2'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Cytidylic acid" RELATED [KEGG COMPOUND:] synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cytidine 2'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine 2'-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YQUAKORMLHPSLZ-KWRCWRNTDQ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:50828 "Beilstein Registry Number" xref: ChemIDplus:85-94-9 "CAS Registry Number" xref: KEGG COMPOUND:85-94-9 "CAS Registry Number" xref: KEGG COMPOUND:C03104 "KEGG COMPOUND" is_a: CHEBI:23523 ! cytidine phosphate is_a: CHEBI:37651 ! pyrimidine ribonucleoside 2'-monophosphate [Term] id: CHEBI:28508 name: 2,5-dihydroxybenzaldehyde alt_id: CHEBI:24217 alt_id: CHEBI:491523 alt_id: CHEBI:50203 alt_id: CHEBI:5322 def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "2,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "gentisaldehyde" RELATED [ChemIDplus:] synonym: "Gentisate aldehyde" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CLFRCXCBWIQVRN-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:1363961 "Beilstein Registry Number" xref: ChemIDplus:1194-98-5 "CAS Registry Number" xref: Gmelin:218296 "Gmelin Registry Number" xref: KEGG COMPOUND:C05585 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1194-98-5 "CAS Registry Number" is_a: CHEBI:50196 ! dihydroxybenzaldehyde [Term] id: CHEBI:28509 name: chloroethene alt_id: CHEBI:27293 alt_id: CHEBI:9990 def: "A monohaloethene that has formula C2H3Cl." [] synonym: "C2H3Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "chloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroethylene" RELATED [KEGG COMPOUND:] synonym: "chlorure de vinyle" RELATED [ChemIDplus:] synonym: "ClC=C" RELATED SMILES [ChEBI:] synonym: "cloroetileno" RELATED [ChEBI:] synonym: "cloruro de vinilo" RELATED [ChEBI:] synonym: "ethylene monochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C2H3Cl/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZHJMEDXRYGGRV-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "monochloroethene" RELATED [ChemIDplus:] synonym: "monochloroethylene" RELATED [ChemIDplus:] synonym: "monovinyl chloride" RELATED [ChemIDplus:] synonym: "VC" RELATED [UM-BBD:] synonym: "Vinyl chloride" RELATED [KEGG COMPOUND:] synonym: "Vinylchlorid" RELATED [ChemIDplus:] xref: Beilstein:1731576 "Beilstein Registry Number" xref: ChemIDplus:75-01-4 "CAS Registry Number" xref: Gmelin:100541 "Gmelin Registry Number" xref: KEGG COMPOUND:75-01-4 "CAS Registry Number" xref: KEGG COMPOUND:C06793 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-01-4 "CAS Registry Number" xref: UM-BBD:c0358 "UM-BBD compID" is_a: CHEBI:23142 ! chloroethenes is_a: CHEBI:51313 ! monohaloethene [Term] id: CHEBI:28510 name: pelargonidin chloride alt_id: CHEBI:7950 def: "An anthocyanidin chloride that has formula C15H11ClO5." [] synonym: "3,4',5,7-Tetrahydroxyflavylium chloride" RELATED [KEGG COMPOUND:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride" RELATED [KEGG COMPOUND:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" RELATED SMILES [ChEBI:] synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H/fC15H11O5.Cl/h16-19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPVZJXMTXCOTJN-NIMFPBRMCE" RELATED InChIKey [ChEBI:] synonym: "Pelargonidin" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin chloride" EXACT [KEGG COMPOUND:] synonym: "Pelargonidol chloride" RELATED [KEGG COMPOUND:] xref: Beilstein:3922945 "Beilstein Registry Number" xref: ChemIDplus:134-04-3 "CAS Registry Number" xref: KEGG COMPOUND:134-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C05904 "KEGG COMPOUND" is_a: CHEBI:38696 ! anthocyanidin chloride relationship: has_part CHEBI:25863 ! pelargonidin [Term] id: CHEBI:28511 name: dTDP-3,4-didehydro-2,6-dideoxy-D-glucose alt_id: CHEBI:10501 alt_id: CHEBI:23534 synonym: "C16H22N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "dTDP-3,4-dioxo-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13?/m1/s1/f/h17,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHKRUUVTZNTHKJ-XJTMXNKMDP" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(2-deoxy-D-hexo-3,4-diulopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-{3-[(6R)-6-(hydroxymethyl)-4,5-dioxotetrahydro-2H-pyran-2-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06620 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 ! dTDP-D-glucose [Term] id: CHEBI:28512 name: N-Acyl-L-citrulline alt_id: CHEBI:21648 alt_id: CHEBI:7235 is_a: CHEBI:21644 ! N-acyl-L-amino acid is_a: CHEBI:23324 ! citrullines [Term] id: CHEBI:28513 name: Se-Methylselenomethionine alt_id: CHEBI:22077 alt_id: CHEBI:9069 is_a: CHEBI:26640 ! selenomethionines [Term] id: CHEBI:28514 name: N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine alt_id: CHEBI:21530 alt_id: CHEBI:7133 is_a: CHEBI:21595 ! N-acetyl-beta-D-glycosaminyl glycopeptide [Term] id: CHEBI:28515 name: acetoacetamide alt_id: CHEBI:22171 alt_id: CHEBI:2390 def: "A monocarboxylic acid amide that has formula C4H7NO2." [] synonym: "3-oxobutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AAA" RELATED [KEGG COMPOUND:] synonym: "Acetoacetamide" EXACT [KEGG COMPOUND:] synonym: "acetoacetic acid amide" RELATED [ChemIDplus:] synonym: "acetylacetamide" RELATED [ChemIDplus:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)/f/h5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GCPWJFKTWGFEHH-GLFQYTTQCY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5977-14-0 "CAS Registry Number" xref: KEGG COMPOUND:5977-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C11106 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:28516 name: 1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:18888 alt_id: CHEBI:501 def: "A naphthalenediol that has formula C10H10O2." [] synonym: "1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "1,2-Dihydroxy-1,2-dihydronaphthalene" RELATED [ChemIDplus:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "OC1C=Cc2ccccc2C1O" RELATED SMILES [ChEBI:] xref: Beilstein:2045863 "Beilstein Registry Number" xref: ChemIDplus:7234-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C06205 "KEGG COMPOUND" is_a: CHEBI:23783 ! naphthalenediols relationship: has_functional_parent CHEBI:17435 ! naphthalene-1,2-diol relationship: has_parent_hydride CHEBI:38142 ! 1,2-dihydronaphthalene [Term] id: CHEBI:28517 name: biphenyl-2,2',3-triol alt_id: CHEBI:19276 alt_id: CHEBI:852 def: "A hydroxybiphenyl that has formula C12H10O3." [] synonym: "2,2',3-biphenyltriol" RELATED [ChemIDplus:] synonym: "2,2',3-Trihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "3-(2-hydroxyphenyl)catechol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-2,2',3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=USBNIYMZDQVDSO-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1O)-c1ccccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:2581185 "Beilstein Registry Number" xref: ChEBI:c0040 "UM-BBD compID" xref: ChemIDplus:91368-55-7 "CAS Registry Number" xref: KEGG COMPOUND:C03569 "KEGG COMPOUND" is_a: CHEBI:24681 ! hydroxybiphenyls [Term] id: CHEBI:28518 name: alpha-D-xylose alt_id: CHEBI:10272 alt_id: CHEBI:22415 alt_id: CHEBI:46595 def: "A D-xylopyranose that has formula C5H10O5." [] synonym: "alpha-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Xylose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-LECHCGJUBI" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02205 "KEGG COMPOUND" is_a: CHEBI:53455 ! D-xylopyranose [Term] id: CHEBI:28519 name: (5-L-Glutamyl)-L-glutamate alt_id: CHEBI:18585 alt_id: CHEBI:238 is_a: CHEBI:18584 ! (5-L-glutamyl)-L-amino acids [Term] id: CHEBI:28520 name: 2,4,5-trichlorophenol alt_id: CHEBI:19330 alt_id: CHEBI:278713 alt_id: CHEBI:49904 alt_id: CHEBI:896 def: "A trichlorophenol that has formula C6H3Cl3O." [] synonym: "2,4,5-TCP" RELATED [ChemIDplus:] synonym: "2,4,5-trichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-Trichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:607569 "Beilstein Registry Number" xref: ChEBI:c0362 "UM-BBD compID" xref: ChemIDplus:95-95-4 "CAS Registry Number" xref: Gmelin:102425 "Gmelin Registry Number" xref: KEGG COMPOUND:95-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C07101 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-95-4 "CAS Registry Number" is_a: CHEBI:27102 ! trichlorophenols [Term] id: CHEBI:28521 name: kolaflavanone alt_id: CHEBI:24988 alt_id: CHEBI:6143 is_a: CHEBI:25673 ! oligomeric flavanone [Term] id: CHEBI:28522 name: 4-hydroxybutyryl-CoA alt_id: CHEBI:1861 alt_id: CHEBI:20403 def: "An acyl-CoA that has formula C25H42N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybutyryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BAMBWCGEVIAQBF-OPXWKKDTDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11062 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: is_conjugate_acid_of CHEBI:58574 ! 4-hydroxybutyryl-CoA(4-) [Term] id: CHEBI:28523 name: 2',6'-Dihydroxy-4'-methoxydihydrochalcone alt_id: CHEBI:19223 alt_id: CHEBI:832 is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:28525 name: D-galactose 6-sulfate alt_id: CHEBI:20959 alt_id: CHEBI:4142 is_a: CHEBI:24589 ! monosaccharide sulfate relationship: has_functional_parent CHEBI:12936 ! D-galactose [Term] id: CHEBI:28526 name: di(3-deoxy-D-manno-octulosonyl)-lipid IV(A) alt_id: CHEBI:23657 alt_id: CHEBI:4477 is_a: CHEBI:25051 ! lipid As [Term] id: CHEBI:28527 name: rutin alt_id: CHEBI:26585 alt_id: CHEBI:45398 alt_id: CHEBI:478065 alt_id: CHEBI:8923 def: "A rutinoside that has formula C27H30O16." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "3-Rhamnoglucosylquercetin" RELATED [ChemIDplus:] synonym: "3-Rutinosyl quercetin" RELATED [ChemIDplus:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKGXIBQEEMLURG-NVPNHPEKBW" RELATED InChIKey [ChEBI:] synonym: "Phytomelin" RELATED [KEGG COMPOUND:] synonym: "Quercetin-3-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Rutin" EXACT [KEGG COMPOUND:] synonym: "Rutoside" RELATED [KEGG COMPOUND:] xref: Beilstein:75455 "Beilstein Registry Number" xref: KEGG COMPOUND:153-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C05625 "KEGG COMPOUND" xref: KEGG DRUG:D00190 "KEGG DRUG" is_a: CHEBI:26587 ! rutinoside relationship: has_functional_parent CHEBI:16243 ! quercetin [Term] id: CHEBI:28528 name: 3-oxodecanoyl-CoA alt_id: CHEBI:1633 alt_id: CHEBI:20166 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxodecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-oxodecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C31H52N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVXMAPLHSIKY-KVKSMCBZDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05265 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28493 ! decanoyl-CoA relationship: has_functional_parent CHEBI:37157 ! 3-oxodecanoic acid [Term] id: CHEBI:28529 name: quercetin 7-O-beta-D-glucoside alt_id: CHEBI:26480 alt_id: CHEBI:517126 alt_id: CHEBI:8704 def: "A beta-D-glucoside that has formula C21H22O12." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C21H22O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBFYUPYFXSSMNV-HMGRVEAOBZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Quercetin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Quercimeritrin" RELATED [ChEBI:] synonym: "Quercimeritroside" RELATED [ChemIDplus:] xref: ChemIDplus:491-50-9 "CAS Registry Number" xref: KEGG COMPOUND:491-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C03430 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:16243 ! quercetin [Term] id: CHEBI:2853 name: artemorin def: "A sesquiterpene lactone of the germacranolide group." [] synonym: "(7R,10E)-7-hydroxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Artemorin" EXACT [KEGG COMPOUND:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNHKVMWTQCZYHK-CVZWCJCVBD" RELATED InChIKey [ChEBI:] xref: Beilstein:1623173 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: KEGG COMPOUND:64845-92-7 "CAS Registry Number" xref: KEGG COMPOUND:C09345 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:28530 name: GDP-4-dehydro-L-fucose alt_id: CHEBI:21155 alt_id: CHEBI:5216 def: "A GDP-hexose compound having 6-deoxy-L-xylo-hexopyranosyl-4-ulose as the hexose fragment." [] synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "GDP-4-oxo-L-fucose" RELATED [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(6-deoxy-L-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNHLMHWWFOPQLK-DUEZTHRSDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05389 "KEGG COMPOUND" is_a: CHEBI:21167 ! GDP-hexose relationship: has_functional_parent CHEBI:17009 ! GDP-L-fucose [Term] id: CHEBI:28531 name: cob(I)yrinic acid a,c diamide alt_id: CHEBI:23329 alt_id: CHEBI:3785 def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." [] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H61CoN6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cob(I)yrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(I)yrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(I)yrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=NKLHEMWEQJCPPF-NOFGWXLODN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06505 "KEGG COMPOUND" is_a: CHEBI:48033 ! cobyrinic acid a,c diamide relationship: is_conjugate_acid_of CHEBI:58575 ! cob(I)yrinate a,c diamide(5-) [Term] id: CHEBI:28533 name: 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:1704 alt_id: CHEBI:20229 def: "A cholestanoyl-CoA that has formula C48H78N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H78N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWTJBRPOHKIMDT-VZZPKDRJDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05449 "KEGG COMPOUND" is_a: CHEBI:23197 ! cholestanoyl-CoA [Term] id: CHEBI:28534 name: 1,2-dibromoethane alt_id: CHEBI:18880 alt_id: CHEBI:496 alt_id: CHEBI:587722 def: "A bromoalkane that has formula C2H4Br2." [] synonym: "1,2-dibromoethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dibromoethane" EXACT [KEGG COMPOUND:] synonym: "alpha,beta-dibromoethane" RELATED [NIST Chemistry WebBook:] synonym: "alpha,omega-dibromoethane" RELATED [ChemIDplus:] synonym: "BrCCBr" RELATED SMILES [ChEBI:] synonym: "C2H4Br2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DBE" RELATED [NIST Chemistry WebBook:] synonym: "EDB" RELATED [NIST Chemistry WebBook:] synonym: "ethylene bromide" RELATED [NIST Chemistry WebBook:] synonym: "Ethylene dibromide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H4Br2/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PAAZPARNPHGIKF-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "sym-Dibromoethane" RELATED [ChemIDplus:] xref: Beilstein:605266 "Beilstein Registry Number" xref: ChemIDplus:106-93-4 "CAS Registry Number" xref: Gmelin:1913 "Gmelin Registry Number" xref: KEGG COMPOUND:106-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C11088 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-93-4 "CAS Registry Number" is_a: CHEBI:22929 ! bromoalkane relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:28535 name: (2->5)-arabinan alt_id: CHEBI:19366 alt_id: CHEBI:925 is_a: CHEBI:22590 ! arabinan [Term] id: CHEBI:28536 name: 3-hydroxyindolin-2-one alt_id: CHEBI:18919 alt_id: CHEBI:521 def: "A hydroxyindole that has formula C8H7NO2." [] synonym: "1,3-Dihydro-3-hydroxy-2H-indol-2-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-indolinone" RELATED [ChemIDplus:] synonym: "3-Hydroxy-indolin-2-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyoxindole" RELATED [ChemIDplus:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dioxindole" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGZFJWQQBHYNNF-BGGKNDAXCH" RELATED InChIKey [ChEBI:] synonym: "OC1C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:131835 "Beilstein Registry Number" xref: Beilstein:82628 "Beilstein Registry Number" xref: ChemIDplus:61-71-2 "CAS Registry Number" xref: KEGG COMPOUND:61-71-2 "CAS Registry Number" xref: KEGG COMPOUND:C11130 "KEGG COMPOUND" is_a: CHEBI:24702 ! hydroxyindole is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:28537 name: all-trans-dehydroretinal alt_id: CHEBI:10190 alt_id: CHEBI:22341 is_a: CHEBI:26534 ! retinals [Term] id: CHEBI:28538 name: N(omega)-hydroxy-L-arginine alt_id: CHEBI:21486 synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N(G)-hydroxy-L-arginine" RELATED [ChemIDplus:] synonym: "N(omega)-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:53054-07-2 "CAS Registry Number" is_a: CHEBI:24658 ! hydroxy-L-arginine [Term] id: CHEBI:28539 name: alpha-D-lyxoside alt_id: CHEBI:10258 alt_id: CHEBI:22401 synonym: "alpha-D-Lyxoside" EXACT [KEGG COMPOUND:] synonym: "alpha-D-lyxosides" RELATED [ChEBI:] synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02473 "KEGG COMPOUND" is_a: CHEBI:25098 ! lyxoside [Term] id: CHEBI:28540 name: 5beta-cholestane-3alpha,7alpha,26-triol alt_id: CHEBI:1702 alt_id: CHEBI:20226 def: "A 26-hydroxy steroid that has formula C27H48O3." [] synonym: "3alpha,7alpha,26-Trihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,26-trihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "5beta-cholestan-3alpha,7alpha,26-triol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Cholestane-3alpha,7alpha,26-triol" EXACT [KEGG COMPOUND:] synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholestane-3,7,26-triol" RELATED [ChemIDplus:] synonym: "InChI=1/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIJRBFRXGIHMI-UGMUFZQEBD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15313-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C05444 "KEGG COMPOUND" xref: LIPID MAPS:LMST04030020 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:28541 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21917 alt_id: CHEBI:7535 is_a: CHEBI:36544 ! sialodiosylceramide [Term] id: CHEBI:28542 name: 2-deoxy-D-ribofuranose 1-phosphate alt_id: CHEBI:1081 alt_id: CHEBI:19558 def: "A 2-deoxyribose 1-phosphate that has formula C5H11O7P." [] synonym: "2-deoxy-1-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-1-O-phosphono-D-ribofuranose" RELATED [ChEBI:] synonym: "2-deoxy-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-JOPBQDFYDV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1285902 "Beilstein Registry Number" xref: KEGG COMPOUND:C00672 "KEGG COMPOUND" is_a: CHEBI:19564 ! 2-deoxyribose 1-phosphate relationship: has_functional_parent CHEBI:47013 ! D-ribofuranose relationship: is_conjugate_acid_of CHEBI:58576 ! 2-deoxy-D-ribofuranose 1-phosphate(2-) [Term] id: CHEBI:28543 name: alpha-D-lyxose alt_id: CHEBI:10257 alt_id: CHEBI:22400 def: "A D-lyxose that has formula C5H10O5." [] synonym: "alpha-D-Lyx" RELATED [JCBN:] synonym: "alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Lyxose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-STGXQOJABA" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02204 "KEGG COMPOUND" is_a: CHEBI:16789 ! D-lyxose [Term] id: CHEBI:28544 name: digitoxin alt_id: CHEBI:124652 alt_id: CHEBI:23728 alt_id: CHEBI:282100 alt_id: CHEBI:326878 alt_id: CHEBI:4549 alt_id: CHEBI:519508 alt_id: CHEBI:562626 def: "A cardenolide glycoside that has formula C41H64O13." [] synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "C41H64O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "Crystodigin (TN)" RELATED [KEGG DRUG:] synonym: "Digitoxin" EXACT [KEGG COMPOUND:] synonym: "Digitoxoside" RELATED [ChemIDplus:] synonym: "InChI=1/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WDJUZGPOPHTGOT-XUDUSOBPBI" RELATED InChIKey [ChEBI:] xref: Beilstein:76678 "Beilstein Registry Number" xref: ChemIDplus:71-63-6 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: KEGG COMPOUND:71-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C06955 "KEGG COMPOUND" xref: KEGG DRUG:D00297 "KEGG DRUG" is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_functional_parent CHEBI:42219 ! digitoxigenin [Term] id: CHEBI:28545 name: Valinomycin alt_id: CHEBI:27269 alt_id: CHEBI:9924 is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:35213 ! cyclodepsipeptide [Term] id: CHEBI:28546 name: 4-fluoroaniline alt_id: CHEBI:142402 alt_id: CHEBI:1827 alt_id: CHEBI:20362 def: "A derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators." [] synonym: "1-amino-4-fluorobenzene" RELATED [ChemIDplus:] synonym: "4-Fluoro-phenylamine" RELATED [ChEMBL:] synonym: "4-fluoroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Fluoroaniline" EXACT [KEGG COMPOUND:] synonym: "4-fluoroaniline" EXACT [ChEMBL:] synonym: "4-fluorobenzenamine" RELATED [ChemIDplus:] synonym: "C6H6FN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRZCOLNOCZKSDF-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "p-aminofluorobenzene" RELATED [ChEBI:] synonym: "p-fluoroaniline" RELATED [ChemIDplus:] xref: Beilstein:742030 "Beilstein Registry Number" xref: ChemIDplus:371-40-4 "CAS Registry Number" xref: KEGG COMPOUND:371-40-4 "CAS Registry Number" xref: KEGG COMPOUND:C11014 "KEGG COMPOUND" xref: NIST Chemistry WebBook:371-40-4 "CAS Registry Number" is_a: CHEBI:24069 ! fluoroaniline is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:28547 name: D-glucuronate 1-phosphate alt_id: CHEBI:21014 alt_id: CHEBI:4179 synonym: "1-O-phosphono-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucuronate 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-1/t1-,2-,3+,4-,6?/m0/s1/fC6H10O10P/h12-13H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-XQWGMSOJDQ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C([O-])=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05385 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15748 ! D-glucuronate relationship: is_conjugate_base_of CHEBI:35145 ! D-glucuronic acid 1-phosphate [Term] id: CHEBI:28548 name: D-pinitol alt_id: CHEBI:12182 alt_id: CHEBI:26135 alt_id: CHEBI:577648 alt_id: CHEBI:616517 alt_id: CHEBI:8218 def: "A pinitol that has formula C7H14O6." [] synonym: "(+)-pinitol" RELATED [ChemIDplus:] synonym: "(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-3-O-Methyl-chiro-inositol" RELATED [KEGG COMPOUND:] synonym: "5D-5-O-Methyl-chiro-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "D-(+)-pinitol" RELATED [ChemIDplus:] synonym: "D-Pinitol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-KLJZZCKABB" RELATED InChIKey [ChEBI:] synonym: "Pinit" RELATED [ChemIDplus:] xref: Beilstein:2043789 "Beilstein Registry Number" xref: Beilstein:4291950 "Beilstein Registry Number" xref: ChemIDplus:10284-63-6 "CAS Registry Number" xref: KEGG COMPOUND:10284-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C03844 "KEGG COMPOUND" is_a: CHEBI:37208 ! pinitol relationship: has_functional_parent CHEBI:27372 ! 1D-chiro-inositol relationship: has_role CHEBI:23366 ! compatible osmolytes relationship: is_enantiomer_of CHEBI:37209 ! L-pinitol [Term] id: CHEBI:28549 name: 3-(indol-3-yl)-2-oxobutyric acid alt_id: CHEBI:1607 alt_id: CHEBI:20136 def: "An indol-3-yl carboxylic acid that has formula C12H11NO3." [] synonym: "3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylindolepyruvate" RELATED [KEGG COMPOUND:] synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(=O)C(O)=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSANSNPZLCXLRK-YAQRNVERCA" RELATED InChIKey [ChEBI:] xref: Beilstein:477498 "Beilstein Registry Number" xref: KEGG COMPOUND:C05644 "KEGG COMPOUND" is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:28550 name: D-alanyllipoteichoic acid alt_id: CHEBI:20896 alt_id: CHEBI:4090 is_a: CHEBI:28640 ! lipoteichoic acid [Term] id: CHEBI:28552 name: alpha-D-ribulose alt_id: CHEBI:10271 alt_id: CHEBI:22414 def: "A D-ribulose that has formula C5H10O5." [] synonym: "alpha-D-erythro-pent-2-ulofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Ribulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQXVFWRQNMEDEE-WDCZJNDABM" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:131064-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C08354 "KEGG COMPOUND" is_a: CHEBI:17173 ! D-ribulose [Term] id: CHEBI:28553 name: selenocystine alt_id: CHEBI:26633 alt_id: CHEBI:9095 def: "A diselenide that has formula C6H12N2O4Se2." [] synonym: "3,3'-diselane-1,2-diylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-Diselenobisalanine" RELATED [ChemIDplus:] synonym: "3,3'-Diselenodialanine" RELATED [ChemIDplus:] synonym: "C6H12N2O4Se2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JULROCUWKLNBSN-FLKJISBTCT" RELATED InChIKey [ChEBI:] synonym: "NC(C[Se][Se]CC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Selenocystine" EXACT [KEGG COMPOUND:] xref: Beilstein:1969559 "Beilstein Registry Number" xref: ChemIDplus:1464-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C05704 "KEGG COMPOUND" is_a: CHEBI:26629 ! selenoamino acid is_a: CHEBI:47026 ! diselenide relationship: has_functional_parent CHEBI:9093 ! selenocysteine [Term] id: CHEBI:28554 name: alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-glucosyl beta-fructoside alt_id: CHEBI:10281 alt_id: CHEBI:22452 is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:28555 name: 1-chloro-2,2-bis(4-chlorophenyl)ethane alt_id: CHEBI:19034 alt_id: CHEBI:618 def: "A chlorophenylethane that has formula C14H11Cl3." [] synonym: "1,1'-(2-chloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(2-chloroethylidene)bis(4-chloro)benzene" RELATED [ChemIDplus:] synonym: "1,1-bis(p-chlorophenyl)-2-chloroethane" RELATED [ChemIDplus:] synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene" RELATED [NIST Chemistry WebBook:] synonym: "C14H11Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "DDM" RELATED [NIST Chemistry WebBook:] synonym: "DDMS" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHBOSHOWERDCMH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "p,p'-DDMS" RELATED [ChemIDplus:] xref: ChemIDplus:1979260 "Beilstein Registry Number" xref: ChemIDplus:2642-80-0 "CAS Registry Number" xref: KEGG COMPOUND:2642-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C06638 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2642-80-0 "CAS Registry Number" xref: UM-BBD:c0499 "UM-BBD compID" is_a: CHEBI:23154 ! chlorophenylethane [Term] id: CHEBI:28556 name: biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) alt_id: CHEBI:20677 alt_id: CHEBI:2152 alt_id: CHEBI:31287 def: "A beta-D-glucoside that has formula C25H24O13." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)" EXACT [IUBMB:] synonym: "Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "Biochanin A 7-O-beta-D-glucoside 6''-O-malonate" RELATED [KEGG COMPOUND:] synonym: "C25H24O13" RELATED FORMULA [ChEBI:] synonym: "C25H24O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRCBYTZZZFFKEN-GVZUUFSYDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:34232-17-2 "CAS Registry Number" xref: KEGG COMPOUND:C12625 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:17574 ! biochanin A relationship: is_conjugate_acid_of CHEBI:58577 ! biochanin A 7-O-beta-D-glucoside 6''-O-malonate [Term] id: CHEBI:28557 name: cyclohexane-1-carbonyl-CoA alt_id: CHEBI:23474 alt_id: CHEBI:4011 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-cyclohexanecarboxylate" RELATED [ChemIDplus:] synonym: "Cyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Cyclohexanecarboxyl-coa" RELATED [ChemIDplus:] synonym: "Cyclohexanecarboxyl-coenzyme A" RELATED [ChemIDplus:] synonym: "InChI=1/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QRSKGVRHSLILFG-RVXHXRGRDE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5960-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C09823 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid [Term] id: CHEBI:28558 name: 2,5-dichloro-cis,cis-muconic acid alt_id: CHEBI:931 def: "A 2,5-dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "(2E,4E)-2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1+,4-2+/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-MSLKSIRGDO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\Cl)=C/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C07095 "KEGG COMPOUND" is_a: CHEBI:38421 ! 2,5-dichloromuconic acid relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid [Term] id: CHEBI:28560 name: beta-limit dextrin alt_id: CHEBI:10430 alt_id: CHEBI:22847 def: "beta-Limit dextrin is the remaining polymer produced by enzymatic hydrolyse of amylopectine with beta amylase which cannot hydrolyse the alpha-1,6 bonds at branch points." [] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "beta-Limit dextrin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02762 "KEGG COMPOUND" is_a: CHEBI:28912 ! limit dextrin [Term] id: CHEBI:28562 name: farnesoyl-CoA alt_id: CHEBI:24015 alt_id: CHEBI:4979 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3,7,10-trimethyldodeca-2,6,10-trienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C36H58N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Farnesoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1/f/h38-39,49-50,52,54H,37H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJFLTPJLELNRAZ-QVXOFCLQDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02030 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:36969 ! farnesoic acid [Term] id: CHEBI:28563 name: beta-D-mannose alt_id: CHEBI:10406 alt_id: CHEBI:22807 alt_id: CHEBI:41167 def: "A D-mannopyranose that has formula C6H12O6." [] synonym: "beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-MANNOSE" EXACT [PDBeChem:] synonym: "beta-D-Mannose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-RWOPYEJCBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680742 "Beilstein Registry Number" xref: ChemIDplus:7322-31-8 "CAS Registry Number" xref: Gmelin:648640 "Gmelin Registry Number" xref: KEGG COMPOUND:C02209 "KEGG COMPOUND" xref: PDBeChem:BMA "PDBeChem" is_a: CHEBI:4208 ! D-mannopyranose relationship: is_enantiomer_of CHEBI:37679 ! beta-L-mannose [Term] id: CHEBI:28564 name: 1,2-didecanoyl-sn-phosphatidylinositol alt_id: CHEBI:18883 alt_id: CHEBI:498 is_a: CHEBI:28874 ! phosphatidylinositols [Term] id: CHEBI:28565 name: 1,2-dihydroxyfluorene alt_id: CHEBI:18894 alt_id: CHEBI:506 def: "A hydroxyfluorene that has formula C13H10O2." [] synonym: "1,2-Dihydroxyfluorene" EXACT [KEGG COMPOUND:] synonym: "9H-fluorene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQLOWXRDVDYRGA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc-2c(Cc3ccccc-23)c1O" RELATED SMILES [ChEBI:] xref: ChEBI:c0399 "UM-BBD compID" xref: KEGG COMPOUND:42523-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C07724 "KEGG COMPOUND" is_a: CHEBI:24699 ! hydroxyfluorenes [Term] id: CHEBI:28566 name: L-xylulose 1-phosphate alt_id: CHEBI:21426 alt_id: CHEBI:6327 def: "A xylulose phosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-L-xylulose" RELATED [IUPAC:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBOCCPQHBPGYCX-ANRWTBIZDE" RELATED InChIKey [ChEBI:] synonym: "L-xylulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylulose 1-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06441 "KEGG COMPOUND" is_a: CHEBI:27355 ! xylulose phosphate relationship: has_functional_parent CHEBI:17399 ! L-xylulose [Term] id: CHEBI:28568 name: piperazine alt_id: CHEBI:26143 alt_id: CHEBI:452917 alt_id: CHEBI:8235 def: "An azacycloalkane that has formula C4H10N2." [] synonym: "C1CNCCN1" RELATED SMILES [ChEBI:] synonym: "C4H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diethylenediamine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GLUUGHFHXGJENI-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperazine" EXACT [KEGG COMPOUND:] synonym: "Vermizine (TN)" RELATED [KEGG DRUG:] xref: Beilstein:102555 "Beilstein Registry Number" xref: ChemIDplus:110-85-0 "CAS Registry Number" xref: Gmelin:25695 "Gmelin Registry Number" xref: KEGG COMPOUND:110-85-0 "CAS Registry Number" xref: KEGG COMPOUND:C07973 "KEGG COMPOUND" xref: KEGG DRUG:D00807 "KEGG DRUG" xref: NIST Chemistry WebBook:110-85-0 "CAS Registry Number" is_a: CHEBI:26144 ! piperazines is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane [Term] id: CHEBI:28569 name: quinidine polygalacturonate alt_id: CHEBI:26496 alt_id: CHEBI:8721 is_a: CHEBI:25860 ! polygalacturonates [Term] id: CHEBI:28570 name: N-sulfoheparitin alt_id: CHEBI:21795 alt_id: CHEBI:7344 is_a: CHEBI:24508 ! heparitins [Term] id: CHEBI:28571 name: 4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene alt_id: CHEBI:1740 alt_id: CHEBI:20262 is_a: CHEBI:26776 ! stilbenoid [Term] id: CHEBI:28572 name: rescinnamine alt_id: CHEBI:26530 alt_id: CHEBI:603213 alt_id: CHEBI:8807 def: "An indole alkaloid that has formula C35H42N2O9." [] synonym: "3,4,5-Trimethoxycinnamoyl methyl reserpate" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@H](OC(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:] synonym: "C35H42N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZLZWPPUNLXJEA-QEGASFHIBN" RELATED InChIKey [ChEBI:] synonym: "methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Rescinnamine" EXACT [KEGG COMPOUND:] synonym: "Trimethoxy cinnamoyl reserpate de methyl" RELATED [ChemIDplus:] synonym: "Tsuruselpi S" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:75328 "Beilstein Registry Number" xref: DrugBank:DB01180 "DrugBank" xref: KEGG COMPOUND:24815-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C06540 "KEGG COMPOUND" xref: KEGG DRUG:D00198 "KEGG DRUG" is_a: CHEBI:38958 ! indole alkaloid relationship: has_parent_hydride CHEBI:35631 ! yohimban [Term] id: CHEBI:28573 name: (R)-3-hydroxyoctanoyl-CoA alt_id: CHEBI:18668 alt_id: CHEBI:324 synonym: "(R)-3-Hydroxycapryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H50N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18-,22-,23-,24+,28-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATVGTMKWKDUCMS-BWKNBXPTDS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05278 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 ! octanoyl-CoA relationship: has_functional_parent CHEBI:37099 ! (R)-3-hydroxyoctanoic acid [Term] id: CHEBI:28574 name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22089 alt_id: CHEBI:9796 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36643 ! glycononaosylceramide [Term] id: CHEBI:28575 name: L-Glutamate methylester alt_id: CHEBI:21303 alt_id: CHEBI:6226 is_a: CHEBI:21313 ! L-glutamyl ester [Term] id: CHEBI:28576 name: 2,6-dihydroxycyclohexane-1-carbonyl-CoA alt_id: CHEBI:19399 alt_id: CHEBI:951 synonym: "2,6-Dihydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,6-dihydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1/f/h30-31,43-44,46,48H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IDVOAQDDLQQSLO-ROAOYUFGDY" RELATED InChIKey [ChEBI:] xref: ChEBI:c0231 "UM-BBD compID" xref: KEGG COMPOUND:C09824 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 ! cyclohexane-1-carbonyl-CoA [Term] id: CHEBI:28578 name: 2-hydroxyglutaryl-CoA alt_id: CHEBI:1161 alt_id: CHEBI:19639 synonym: "2-Hydroxyglutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-2-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,18-,19-,20+,24-/m1/s1/f/h28-29,36,42-43,45,47H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ITRSBJZNLOYNNR-IKAGLZFGDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03058 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15524 ! glutaryl-CoA relationship: has_functional_parent CHEBI:17084 ! 2-hydroxyglutaric acid [Term] id: CHEBI:28579 name: epsilon-caprolactam alt_id: CHEBI:10555 alt_id: CHEBI:109969 alt_id: CHEBI:23936 def: "A caprolactam that has formula C6H11NO." [] synonym: "2-ketohexamethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "2-oxohexamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "6-caprolactam" RELATED [NIST Chemistry WebBook:] synonym: "aminocaproic lactam" RELATED [NIST Chemistry WebBook:] synonym: "azepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "caprolactam" RELATED [NIST Chemistry WebBook:] synonym: "epsilon-caprolactam" EXACT [NIST Chemistry WebBook:] synonym: "epsilon-Caprolactam" EXACT [KEGG COMPOUND:] synonym: "hexahydro-2H-azepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBKVHLHDHHXQEQ-QDQILVOLCX" RELATED InChIKey [ChEBI:] synonym: "Kaprolaktam" RELATED [ChEBI:] synonym: "O=C1CCCCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:106934 "Beilstein Registry Number" xref: ChEBI:c0432 "UM-BBD compID" xref: ChemIDplus:105-60-2 "CAS Registry Number" xref: Gmelin:101802 "Gmelin Registry Number" xref: KEGG COMPOUND:105-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C06593 "KEGG COMPOUND" xref: NIST Chemistry WebBook:105-60-2 "CAS Registry Number" is_a: CHEBI:23000 ! caprolactam [Term] id: CHEBI:28580 name: 3-mercaptolactate alt_id: CHEBI:1572 alt_id: CHEBI:20102 relationship: has_functional_parent CHEBI:24996 ! lactate [Term] id: CHEBI:28581 name: UDP-N-acetyl-D-mannosaminouronic acid alt_id: CHEBI:22117 alt_id: CHEBI:9825 def: "A UDP-N-acetylmannosaminouronic acid that has formula C17H25N3O18P2." [] synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1/f/h18-19,27,30,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-LAVRXNGTDY" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-mannosaminouronate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-mannosaminuronic acid" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06240 "KEGG COMPOUND" is_a: CHEBI:22119 ! UDP-N-acetylmannosaminouronic acid relationship: is_conjugate_acid_of CHEBI:58578 ! UDP-N-acetyl-D-mannosaminouronate(3-) [Term] id: CHEBI:28582 name: cupreine alt_id: CHEBI:23413 alt_id: CHEBI:3959 def: "A cinchona alkaloid that has formula C19H22N2O2." [] synonym: "(9R)-cinchonan-6',9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6'-Hydroxycinchonidine" RELATED [ChemIDplus:] synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "C19H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cupreine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJFMSYZSFUWQPZ-MBZVMHRFBF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:524-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C06530 "KEGG COMPOUND" is_a: CHEBI:51323 ! cinchona alkaloid relationship: has_parent_hydride CHEBI:35933 ! cinchonan [Term] id: CHEBI:28584 name: gossypol alt_id: CHEBI:24427 alt_id: CHEBI:5526 is_a: CHEBI:26195 ! polyphenol relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:28585 name: 4-carboxy-4'-sulfoazobenzene alt_id: CHEBI:1796 alt_id: CHEBI:20326 is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:26825 ! sulfobenzoic acid [Term] id: CHEBI:28586 name: beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside alt_id: CHEBI:10371 alt_id: CHEBI:22764 is_a: CHEBI:35369 ! pentasaccharide [Term] id: CHEBI:28587 name: D-threose alt_id: CHEBI:21108 alt_id: CHEBI:4255 def: "A threose that has formula C4H8O4." [] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(-)-Threose" RELATED [ChemIDplus:] synonym: "D-threo-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-Tetrose" RELATED [KEGG COMPOUND:] synonym: "D-threose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Threose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBSYETUWUMLBZ-QWWZWVQMBY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95-43-2 "CAS Registry Number" xref: KEGG COMPOUND:95-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C06463 "KEGG COMPOUND" is_a: CHEBI:33947 ! threose [Term] id: CHEBI:28588 name: N-acetylpuromycin alt_id: CHEBI:21628 alt_id: CHEBI:7221 is_a: CHEBI:26404 ! puromycins [Term] id: CHEBI:28590 name: 3'-deoxydihydrostreptomycin 6-phosphate alt_id: CHEBI:1342 alt_id: CHEBI:19847 def: "A 3'-deoxydihydrostreptomycin that has formula C21H42N7O14P." [] synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxydihydrostreptomycin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1/f/h22,24,27-28,35-36H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LJIOWVLIRDRGSB-LGOSFIFEDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01266 "KEGG COMPOUND" is_a: CHEBI:19848 ! 3'-deoxydihydrostreptomycin is_a: CHEBI:26787 ! streptomycin phosphate [Term] id: CHEBI:28591 name: guaiacol alt_id: CHEBI:113476 alt_id: CHEBI:24434 alt_id: CHEBI:5549 def: "A compound made up of a phenol base with a methoxy substituent ortho to the hydroxy group." [] synonym: "1-Hydroxy-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "2-Hydroxyanisole" RELATED [ChemIDplus:] synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Catechol monomethyl ether" RELATED [KEGG COMPOUND:] synonym: "COc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "Guaiacol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LHGVFZTZFXWLCP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "o-Methoxyphenol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:90-05-1 "CAS Registry Number" xref: KEGG COMPOUND:90-05-1 "CAS Registry Number" xref: KEGG COMPOUND:C01502 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:28592 name: ricinoleic acid alt_id: CHEBI:26575 alt_id: CHEBI:8854 def: "A hydroxy fatty acid that has formula C18H34O3." [] synonym: "(9Z)-(12S)-Hydroxyoctadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Hydroxy-9-octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Hydroxy-cis-9-octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-hydroxyoleic acid" RELATED [ChemIDplus:] synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBHHMMIMDMUBKC-BFDJRDCQDT" RELATED InChIKey [ChEBI:] synonym: "Ricinoleic acid" EXACT [KEGG COMPOUND:] synonym: "ricinolic acid" RELATED [ChemIDplus:] xref: Beilstein:1727811 "Beilstein Registry Number" xref: ChemIDplus:141-22-0 "CAS Registry Number" xref: KEGG COMPOUND:141-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C08365 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050233 "LIPID MAPS instance" is_a: CHEBI:24654 ! hydroxy fatty acid relationship: has_functional_parent CHEBI:16196 ! oleic acid [Term] id: CHEBI:28593 name: quinidine alt_id: CHEBI:127150 alt_id: CHEBI:26494 alt_id: CHEBI:355477 alt_id: CHEBI:466009 alt_id: CHEBI:529982 alt_id: CHEBI:544707 alt_id: CHEBI:569148 alt_id: CHEBI:595841 alt_id: CHEBI:595842 alt_id: CHEBI:597286 alt_id: CHEBI:604323 alt_id: CHEBI:8719 def: "Cinchonine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. Occurring in the bark of Cinchona species, it is the (8R,9S)-diastereoisomer of quinine and is a class I anti-arrhythmic agent. It is also frequently used for directing chirality in asymmetric synthesis." [] synonym: "(+)-quinidine" RELATED [ChemIDplus:] synonym: "(8R,9S)-quinidine" RELATED [ChemIDplus:] synonym: "(9S)-6'-methoxycinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol" RELATED [ChEMBL:] synonym: "(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" RELATED [ChEMBL:] synonym: "(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol" RELATED [ChEMBL:] synonym: "6-methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "alpha-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-quinine" RELATED [NIST Chemistry WebBook:] synonym: "C20H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chinidin" RELATED [ChemIDplus:] synonym: "chinidinum" RELATED [ChEBI:] synonym: "CIN-QUIN" RELATED [ChEMBL:] synonym: "Conchinin" RELATED [ChemIDplus:] synonym: "conquinine" RELATED [ChemIDplus:] synonym: "InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LOUPRKONTZGTKE-LHHVKLHABX" RELATED InChIKey [ChEBI:] synonym: "Kinidin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "pitayine" RELATED [ChemIDplus:] synonym: "quinidina" RELATED [ChEBI:] synonym: "quinidine" EXACT [ChEMBL:] synonym: "Quinidine" EXACT [KEGG COMPOUND:] xref: Beilstein:91866 "Beilstein Registry Number" xref: ChEMBL:12477351 "PubMed citation" xref: ChEMBL:12699389 "PubMed citation" xref: ChEMBL:14971904 "PubMed citation" xref: ChEMBL:15225721 "PubMed citation" xref: ChEMBL:15270556 "PubMed citation" xref: ChEMBL:16570918 "PubMed citation" xref: ChEMBL:17132069 "PubMed citation" xref: ChEMBL:17228875 "PubMed citation" xref: ChEMBL:17870541 "PubMed citation" xref: ChEMBL:18324762 "PubMed citation" xref: ChEMBL:18395298 "PubMed citation" xref: ChEMBL:18788725 "PubMed citation" xref: ChemIDplus:56-54-2 "CAS Registry Number" xref: CiteXplore:17249648 "PubMed citation" xref: DrugBank:DB00908 "DrugBank" xref: KEGG COMPOUND:56-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C06527 "KEGG COMPOUND" xref: KEGG DRUG:D08458 "KEGG DRUG" xref: NIST Chemistry WebBook:56-54-2 "CAS Registry Number" is_a: CHEBI:51323 ! cinchona alkaloid relationship: has_parent_hydride CHEBI:35933 ! cinchonan relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:38068 ! antimalarial relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:38633 ! sodium channel blocker [Term] id: CHEBI:28594 name: (S)-nororientaline alt_id: CHEBI:18794 alt_id: CHEBI:437 def: "A nororientaline that has formula C18H21NO4." [] synonym: "(1S)-1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Nororientaline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQTCGADWPORGNB-AWEZNQCLBJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06518 "KEGG COMPOUND" is_a: CHEBI:17048 ! nororientaline relationship: has_functional_parent CHEBI:28651 ! (S)-norlaudanosoline [Term] id: CHEBI:28595 name: 4-hydroxyphenylacetylglycine alt_id: CHEBI:1878 alt_id: CHEBI:20423 def: "Phenylacetylglycine hydroxylated at the phenyl C-4 position." [] synonym: "4-Hydroxyphenylacetylglycine" EXACT [KEGG COMPOUND:] synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)/f/h11,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPPDWYIPKSSNNM-YWZGMMCPCF" RELATED InChIKey [ChEBI:] synonym: "N-[(4-hydroxyphenyl)acetyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CNC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Hydroxyphenylacetylglycine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05596 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:27480 ! phenylacetylglycine [Term] id: CHEBI:28596 name: isoorientin 2''-O-rhamnoside alt_id: CHEBI:24906 alt_id: CHEBI:6035 def: "A rhamnoside that has formula C27H30O16." [] synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IUYFTHKQEWZTHY-LQQQXCKLBJ" RELATED InChIKey [ChEBI:] synonym: "Isoorientin 2''-O-rhamnoside" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03870 "KEGG COMPOUND" is_a: CHEBI:26547 ! rhamnoside relationship: has_functional_parent CHEBI:17965 ! isoorientin [Term] id: CHEBI:28598 name: (-)-(2R,3R)-2,3-dihydroxybutanamide alt_id: CHEBI:132 alt_id: CHEBI:18485 def: "A butanamide that has formula C4H9NO3." [] synonym: "(-)-erythro-(2R,3R)-dihydroxybutylamide" RELATED [KEGG COMPOUND:] synonym: "(2R,3R)-2,3-dihydroxybutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "DBA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/t2-,3-/m1/s1/f/h5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTMJJNPVAMLQGV-PMSLAOABDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11108 "KEGG COMPOUND" is_a: CHEBI:22965 ! butanamides [Term] id: CHEBI:28599 name: siroheme alt_id: CHEBI:26690 alt_id: CHEBI:9166 def: "A heme that has formula C42H44FeN4O16." [] synonym: "[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H44FeN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4C(=Cc5c(CC(O)=O)c(CCC(O)=O)c6C=C7C(CCC(O)=O)=C(CC(O)=O)C8=[N]7[Fe]4(N2C1=C8)n56)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1/fC42H44N4O16.Fe/h47,49,51,53,55,57,59,61H;/q-2;m/b26-13-,29-14-,30-16-,31-15-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DLKSSIHHLYNIKN-IJEYXEHGDK" RELATED InChIKey [ChEBI:] synonym: "sirohaem" RELATED [COMe:] synonym: "SIROHEME" EXACT [PDBeChem:] synonym: "Siroheme" EXACT [KEGG COMPOUND:] xref: ChemIDplus:52553-42-1 "CAS Registry Number" xref: COMe:MOL000015 "COMe" xref: KEGG COMPOUND:C00748 "KEGG COMPOUND" xref: PDBeChem:SRM "PDBeChem" is_a: CHEBI:30413 ! heme [Term] id: CHEBI:28600 name: farnesol alt_id: CHEBI:24013 alt_id: CHEBI:24014 alt_id: CHEBI:4978 def: "A prenol that has formula C15H26O." [] synonym: "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyl-2,6,10-dodecatrienol" RELATED [NIST Chemistry WebBook:] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Farnesol" EXACT [KEGG COMPOUND:] synonym: "farnesyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:1763926 "Beilstein Registry Number" xref: ChemIDplus:4602-84-0 "CAS Registry Number" xref: KEGG COMPOUND:4602-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C01493 "KEGG COMPOUND" xref: NIST Chemistry WebBook:4602-84-0 "CAS Registry Number" is_a: CHEBI:26244 ! prenols is_a: CHEBI:36757 ! farnesane sesquiterpenoid [Term] id: CHEBI:28602 name: beta-D-fructofuranose 2,6-bisphosphate alt_id: CHEBI:12351 alt_id: CHEBI:20933 alt_id: CHEBI:4122 alt_id: CHEBI:42586 def: "A ketohexose bisphosphate that has formula C6H14O12P2." [] synonym: "2,6-di-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 2,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Fructose 2,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "FRUCTOSE-2,6-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXWOAJXNVLXPMU-KSYIAXGFDA" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00665 "KEGG COMPOUND" xref: PDBeChem:FDP "PDBeChem" is_a: CHEBI:24970 ! ketohexose bisphosphate relationship: has_functional_parent CHEBI:28645 ! beta-D-fructofuranose relationship: is_conjugate_acid_of CHEBI:58579 ! beta-D-fructofuranose 2,6-bisphosphate(4-) [Term] id: CHEBI:28603 name: (+)-syringaresinol beta-D-glucoside alt_id: CHEBI:18456 alt_id: CHEBI:48 def: "A beta-D-glucoside that has formula C28H36O13." [] synonym: "(+)-Syringaresinol O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(7alpha,7'alpha,8alpha,8'alpha)-4'-(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "Acanthoside B" RELATED [KEGG COMPOUND:] synonym: "C28H36O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEKCEGQSIIQPAQ-IRBNZIFYBM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:7374-79-0 "CAS Registry Number" xref: KEGG COMPOUND:C10890 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:47 ! (+)-syringaresinol [Term] id: CHEBI:28604 name: isofucosterol alt_id: CHEBI:24895 alt_id: CHEBI:6016 is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:26773 ! stigmastane [Term] id: CHEBI:28606 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21915 alt_id: CHEBI:7533 is_a: CHEBI:36543 ! sialotetraosylceramide [Term] id: CHEBI:28607 name: coproporphyrinogen I alt_id: CHEBI:23385 alt_id: CHEBI:3879 alt_id: CHEBI:39643 def: "A coproporphyrinogen that has formula C36H44N4O8." [] synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "C36H44N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "COPROPORPHYRIN I" RELATED [PDBeChem:] synonym: "Coproporphyrinogen I" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/f/h41,43,45,47H" RELATED InChI [ChEBI:] synonym: "InChIKey=WIUGGJKHYQIGNH-ADPVAKDMCR" RELATED InChIKey [ChEBI:] xref: Beilstein:1208396 "Beilstein Registry Number" xref: KEGG COMPOUND:C05768 "KEGG COMPOUND" xref: PDBeChem:1CP "PDBeChem" is_a: CHEBI:15438 ! coproporphyrinogen [Term] id: CHEBI:28608 name: S-(N-Hydroxy-N-methylcarbamoyl)glutathione alt_id: CHEBI:22022 alt_id: CHEBI:8936 is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:28609 name: N-benzoyl-4-methoxyanthranilic acid alt_id: CHEBI:7248 synonym: "2-(benzoylamino)-4-methoxybenzoic acid" RELATED [ChEBI:] synonym: "2-benzamido-4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C(O)=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/f/h16,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=NZSBJWOTLHVBNU-CUNFQGHECG" RELATED InChIKey [ChEBI:] synonym: "N-Benzoyl-4-O-methoxyanthranilate" RELATED [KEGG COMPOUND:] xref: Beilstein:6518079 "Beilstein Registry Number" xref: KEGG COMPOUND:C04208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:36564 ! N-benzoyl-4-methoxyanthranilate [Term] id: CHEBI:28611 name: (S)-norreticuline alt_id: CHEBI:18795 alt_id: CHEBI:363807 alt_id: CHEBI:438 def: "A norreticuline that has formula C18H21NO4." [] synonym: "(-)-norreticuline" RELATED [ChEBI:] synonym: "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Norreticuline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVEMXQCEJGGXJB-AWEZNQCLBA" RELATED InChIKey [ChEBI:] xref: Beilstein:1550530 "Beilstein Registry Number" xref: KEGG COMPOUND:C06520 "KEGG COMPOUND" is_a: CHEBI:46816 ! norreticuline relationship: is_enantiomer_of CHEBI:28658 ! (R)-norreticuline [Term] id: CHEBI:28612 name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide alt_id: CHEBI:1219 alt_id: CHEBI:19424 is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:28613 name: Formyl-N-acetyl-5-methoxykynurenamine alt_id: CHEBI:24093 alt_id: CHEBI:5152 is_a: CHEBI:24990 ! kynurenamines [Term] id: CHEBI:28614 name: fructopyranose alt_id: CHEBI:24107 alt_id: CHEBI:5176 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose(pyranose)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05003 "KEGG COMPOUND" is_a: CHEBI:28757 ! fructose [Term] id: CHEBI:28615 name: geranylbenzoquinone alt_id: CHEBI:24225 alt_id: CHEBI:5333 is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:28616 name: carbamic acid alt_id: CHEBI:22504 alt_id: CHEBI:23002 alt_id: CHEBI:305744 alt_id: CHEBI:3386 alt_id: CHEBI:44573 def: "An amino acid that has formula CH3NO2." [] synonym: "Aminoameisensaeure" RELATED [ChEBI:] synonym: "Aminoformic acid" RELATED [KEGG COMPOUND:] synonym: "Carbamate" RELATED [KEGG COMPOUND:] synonym: "carbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBAMIC ACID" EXACT [PDBeChem:] synonym: "Carbamic acid" EXACT [KEGG COMPOUND:] synonym: "Carbamidsaeure" RELATED [ChEBI:] synonym: "CH3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXDHJXZQYSOELW-TULZNQERCV" RELATED InChIKey [ChEBI:] synonym: "NC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1734754 "Beilstein Registry Number" xref: ChemIDplus:463-77-4 "CAS Registry Number" xref: Gmelin:130345 "Gmelin Registry Number" xref: KEGG COMPOUND:463-77-4 "CAS Registry Number" xref: KEGG COMPOUND:C01563 "KEGG COMPOUND" xref: PDBeChem:OUT "PDBeChem" is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:13941 ! carbamate [Term] id: CHEBI:28617 name: p-tolualdehyde alt_id: CHEBI:10632 alt_id: CHEBI:25831 alt_id: CHEBI:423566 def: "A tolualdehyde compound with the methyl substituent at the 4-position." [] synonym: "4-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylbenzaldehyde" RELATED [ChemIDplus:] synonym: "4-Tolualdehyde" RELATED [ChemIDplus:] synonym: "4-Toluylaldehyde" RELATED [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXLOVSHXALFLKQ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "p-Formyltoluene" RELATED [KEGG COMPOUND:] synonym: "p-Methylbenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "p-Tolualdehyde" EXACT [KEGG COMPOUND:] synonym: "p-Toluylaldehyde" RELATED [ChemIDplus:] synonym: "p-Tolylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "para-Methylbenzaldehyde" RELATED [ChemIDplus:] synonym: "para-Tolualdehyde" RELATED [ChemIDplus:] synonym: "para-Toluyl aldehyde" RELATED [ChemIDplus:] synonym: "Paratolualdehyde" RELATED [NIST Chemistry WebBook:] synonym: "PTAL" RELATED [NIST Chemistry WebBook:] xref: Beilstein:385772 "Beilstein Registry Number" xref: ChemIDplus:104-87-0 "CAS Registry Number" xref: Gmelin:27123 "Gmelin Registry Number" xref: KEGG COMPOUND:104-87-0 "CAS Registry Number" xref: KEGG COMPOUND:C06758 "KEGG COMPOUND" xref: NIST Chemistry WebBook:104-87-0 "CAS Registry Number" is_a: CHEBI:27020 ! tolualdehyde [Term] id: CHEBI:28618 name: 1,4-dichlorobenzene alt_id: CHEBI:18930 alt_id: CHEBI:423234 alt_id: CHEBI:536 def: "A dichlorobenzene that has formula C6H4Cl2." [] synonym: "1,4-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OCJBOOLMMGQPQU-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "p-chlorophenyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "p-Dichlorbenzol" RELATED [ChemIDplus:] synonym: "p-Dichlorobenzene" RELATED [KEGG COMPOUND:] synonym: "PARA" RELATED [UM-BBD:] synonym: "Paradichlorbenzol" RELATED [NIST Chemistry WebBook:] synonym: "paradichlorobenzene" RELATED [ChemIDplus:] synonym: "PDCB" RELATED [UM-BBD:] xref: Beilstein:1680023 "Beilstein Registry Number" xref: ChemIDplus:106-46-7 "CAS Registry Number" xref: Gmelin:49722 "Gmelin Registry Number" xref: KEGG COMPOUND:106-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C07092 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-46-7 "CAS Registry Number" xref: UM-BBD:c0593 "UM-BBD compID" is_a: CHEBI:23697 ! dichlorobenzene [Term] id: CHEBI:28619 name: acrylamide alt_id: CHEBI:22215 alt_id: CHEBI:2441 alt_id: CHEBI:361512 def: "A member of the acrylamides that has formula C3H5NO." [] synonym: "2-Propenamide" RELATED [KEGG COMPOUND:] synonym: "Acrylamide" EXACT [KEGG COMPOUND:] synonym: "Akrylamid" RELATED [NIST Chemistry WebBook:] synonym: "C3H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "ethylenecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HRPVXLWXLXDGHG-LGEMBHMGCJ" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:605349 "Beilstein Registry Number" xref: ChemIDplus:79-06-1 "CAS Registry Number" xref: Gmelin:81842 "Gmelin Registry Number" xref: KEGG COMPOUND:79-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C01659 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-06-1 "CAS Registry Number" xref: UM-BBD:c0149 "UM-BBD compID" is_a: CHEBI:22216 ! acrylamides relationship: has_functional_parent CHEBI:18308 ! acrylic acid [Term] id: CHEBI:28620 name: licoisoflavone A alt_id: CHEBI:25034 alt_id: CHEBI:6455 is_a: CHEBI:38755 ! hydroxyisoflavone [Term] id: CHEBI:28621 name: triethanolamine alt_id: CHEBI:27108 alt_id: CHEBI:39717 alt_id: CHEBI:560417 alt_id: CHEBI:576221 alt_id: CHEBI:9707 def: "An amino alcohol that has formula C6H15NO3." [] synonym: "2,2',2''-nitrilotriethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',2''-NITRILOTRIETHANOL" RELATED [PDBeChem:] synonym: "2,2',2''-nitrilotris(ethanol)" RELATED [ChemIDplus:] synonym: "C6H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "H3tea" RELATED [IUPAC:] synonym: "InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GSEJCLTVZPLZKY-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N(CH2CH2OH)3" RELATED [NIST Chemistry WebBook:] synonym: "nitrilo-2,2',2''-triethanol" RELATED [NIST Chemistry WebBook:] synonym: "nitrilotriethanol" RELATED [ChemIDplus:] synonym: "OCCN(CCO)CCO" RELATED SMILES [ChEBI:] synonym: "TEA" RELATED [ChemIDplus:] synonym: "triethanolamine" EXACT [IUPAC:] synonym: "Triethanolamine" EXACT [KEGG COMPOUND:] synonym: "tris(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "tris(beta-hydroxyethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "Trolamine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:102-71-6 "CAS Registry Number" xref: KEGG COMPOUND:102-71-6 "CAS Registry Number" xref: KEGG COMPOUND:C06771 "KEGG COMPOUND" xref: NIST Chemistry WebBook:102-71-6 "CAS Registry Number" xref: PDBeChem:211 "PDBeChem" xref: UM-BBD:c0491 "UM-BBD compID" is_a: CHEBI:22478 ! amino alcohol relationship: has_functional_parent CHEBI:35026 ! triethylamine [Term] id: CHEBI:28623 name: campesterol alt_id: CHEBI:22994 alt_id: CHEBI:3342 alt_id: CHEBI:543924 def: "A phytosterol that has formula C28H48O." [] synonym: "(24R)ergost-5-en-3beta-ol" RELATED [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "campest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Campesterol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNBVLSWZMBQTH-PODYLUTMBW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:474-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C01789 "KEGG COMPOUND" xref: LIPID MAPS:LMST01030097 "LIPID MAPS instance" is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:35518 ! campestane [Term] id: CHEBI:28624 name: tetrahydrofolyl-(Glu)n alt_id: CHEBI:26910 alt_id: CHEBI:9484 def: "A tetrahydrofolyl glutamate that has formula C24H30N8O9." [] synonym: "C24H30N8O9" RELATED FORMULA [ChEBI:] synonym: "C24H30N8O9(C5H7NO3)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/f/h27,29-30,32,34,38,40H,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAOGJXDWOQXFBW-CBHZOIHECS" RELATED InChIKey [ChEBI:] synonym: "N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]poly(gamma-glutamyl)glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydrofolyl-[Glu](n)" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrofolyl-[Glu](n+1)" RELATED [KEGG COMPOUND:] synonym: "THF-polyglutamate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03541 "KEGG COMPOUND" is_a: CHEBI:26908 ! tetrahydrofolyl glutamate relationship: is_conjugate_acid_of CHEBI:58580 ! tetrahydrofolyl-poly(glutamate) [Term] id: CHEBI:28626 name: 1H-indol-3-amine alt_id: CHEBI:24824 alt_id: CHEBI:5913 def: "An indolamine that has formula C8H8N2." [] synonym: "1H-indol-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXQAZWIBPGKHOX-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Indoleamine" RELATED [KEGG COMPOUND:] synonym: "Nc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:114969 "Beilstein Registry Number" xref: KEGG COMPOUND:C01819 "KEGG COMPOUND" is_a: CHEBI:50395 ! indolamine [Term] id: CHEBI:28627 name: (3Z,6Z,9Z)-dodecatrienol alt_id: CHEBI:18821 alt_id: CHEBI:457 def: "A primary alcohol that has formula C12H20O." [] synonym: "(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-3,6,9-Dodecatrien-1-ol" RELATED [KEGG COMPOUND:] synonym: "C12H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=OFAUAWIRDOCHFP-PDBXOOCHBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:4367787 "Beilstein Registry Number" xref: KEGG COMPOUND:81345-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C08375 "KEGG COMPOUND" is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:28629 name: precorrin-8X alt_id: CHEBI:14877 alt_id: CHEBI:26227 alt_id: CHEBI:8377 def: "The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation." [] synonym: "(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-Corrintetrapropanoic acid" RELATED [ChemIDplus:] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H60N4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1/f/h50,52,54,56,58,60,62H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZFSMEIXUSJY-RGABFNTHDY" RELATED InChIKey [ChEBI:] synonym: "Precorrin 8" RELATED [KEGG COMPOUND:] synonym: "Precorrin 8X" RELATED [KEGG COMPOUND:] xref: ChemIDplus:139663-56-2 "CAS Registry Number" xref: KEGG COMPOUND:C06408 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin relationship: is_conjugate_acid_of CHEBI:58581 ! precorrin-8X(7-) [Term] id: CHEBI:28630 name: 3-hydroxypyridin-4(1H)-one alt_id: CHEBI:11818 alt_id: CHEBI:1511 alt_id: CHEBI:20031 alt_id: CHEBI:20048 def: "A 4H-pyrid-4-one that has formula C5H5NO2." [] synonym: "3-hydroxy-4(1H)-pyridinone" RELATED [ChemIDplus:] synonym: "3-Hydroxy-4(1H)-pyridinone" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-4-pyridone" RELATED [ChemIDplus:] synonym: "3-Hydroxy-4H-pyrid-4-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxypyridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypyridin-4(1H)-one" EXACT [KEGG COMPOUND:] synonym: "3-hydroxypyridine-4-one" RELATED [ChemIDplus:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCUUVWCJGRQCMZ-BRMMOCHJCQ" RELATED InChIKey [ChEBI:] synonym: "Oc1c[nH]ccc1=O" RELATED SMILES [ChEBI:] xref: Beilstein:1524343 "Beilstein Registry Number" xref: ChemIDplus:1121-23-9 "CAS Registry Number" xref: KEGG COMPOUND:1121-23-9 "CAS Registry Number" xref: KEGG COMPOUND:C03927 "KEGG COMPOUND" is_a: CHEBI:20485 ! 4H-pyrid-4-one [Term] id: CHEBI:28631 name: 3-phenylpropionic acid alt_id: CHEBI:26002 alt_id: CHEBI:26005 alt_id: CHEBI:43112 alt_id: CHEBI:8103 def: "A monocarboxylic acid that has formula C9H10O2." [] synonym: "3-Phenyl-propionic acid" RELATED [KEGG COMPOUND:] synonym: "3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phenylpropanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-phenylpropionic acid" EXACT [ChemIDplus:] synonym: "3-Phenylpropionsaeure" RELATED [ChEBI:] synonym: "3PP" RELATED [DrugBank:] synonym: "benzenepropanoic acid" RELATED [ChemIDplus:] synonym: "benzenepropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzylacetic acid" RELATED [ChemIDplus:] synonym: "beta-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydrocinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "HYDROCINNAMIC ACID" RELATED [PDBeChem:] synonym: "Hydrozimtsaeure" RELATED [ChEBI:] synonym: "InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMIIGOLPHOKFCH-KZFATGLACR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenylpropanoate" RELATED [KEGG COMPOUND:] xref: Beilstein:907515 "Beilstein Registry Number" xref: ChemIDplus:501-52-0 "CAS Registry Number" xref: DrugBank:DB02024 "DrugBank" xref: Gmelin:102198 "Gmelin Registry Number" xref: KEGG COMPOUND:501-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C05629 "KEGG COMPOUND" xref: NIST Chemistry WebBook:501-52-0 "CAS Registry Number" xref: PDBeChem:HCI "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:51057 ! 3-phenylpropionate [Term] id: CHEBI:28632 name: (S)-3-hydroxyoctanoyl-CoA alt_id: CHEBI:18750 alt_id: CHEBI:18781 alt_id: CHEBI:395 alt_id: CHEBI:420 synonym: "(S)-3-Hydroxycapryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Hydroxyoctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-3-hydroxyoctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-Hydroxyoctanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATVGTMKWKDUCMS-VJKOUTEMDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05266 "KEGG COMPOUND" xref: KEGG COMPOUND:C05277 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 ! octanoyl-CoA relationship: has_functional_parent CHEBI:37100 ! (S)-3-hydroxyoctanoic acid [Term] id: CHEBI:28633 name: 2-acyl-1-oleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:25669 alt_id: CHEBI:7746 is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:28634 name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine alt_id: CHEBI:1218 alt_id: CHEBI:19423 is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:28635 name: 2-isopropylmalic acid alt_id: CHEBI:11580 alt_id: CHEBI:11763 alt_id: CHEBI:19667 synonym: "2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-PSPNOWEWCL" RELATED InChIKey [ChEBI:] xref: ChEBI:C02504 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:35129 ! 2-isopropylmalate(2-) [Term] id: CHEBI:28636 name: 3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:1232 alt_id: CHEBI:19729 def: "A polyprenylbenzoquinone that has formula C48H72O3." [] synonym: "2-methyl-5-methoxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C48H72O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+" RELATED InChI [ChEBI:] synonym: "InChIKey=FLYBTLROCQBHMR-KFSSTAEEBP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05814 "KEGG COMPOUND" is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:28637 name: 2',3'-cyclic UMP alt_id: CHEBI:19215 alt_id: CHEBI:826 is_a: CHEBI:19218 ! 2',3'-cyclic pyrimidine nucleotide [Term] id: CHEBI:28638 name: Isobutyronitrile alt_id: CHEBI:24882 alt_id: CHEBI:5991 is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:28639 name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid alt_id: CHEBI:13460 alt_id: CHEBI:13463 alt_id: CHEBI:13481 alt_id: CHEBI:22124 alt_id: CHEBI:9831 def: "A UDP-glycopeptide that has formula C35H55N7O26P2." [] synonym: "C35H55N7O26P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14+,16-,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,34?/m0/s1/f/h37-41,52,54,56,59,61H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHLBZKCGUXHGP-JDBFDVTADI" RELATED InChIKey [ChEBI:] synonym: "UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm" RELATED [IUBMB:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-oxo-1-{[(2S)-1-{[(1R)-4-{[(2S,6R)-6-aminoheptan-2-yl]amino}-1-carboxy-4-oxobutyl]amino}-1-oxopropan-2-yl]amino}propan-2-yl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04877 "KEGG COMPOUND" is_a: CHEBI:35257 ! UDP-glycopeptide relationship: is_conjugate_acid_of CHEBI:58582 ! UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-) [Term] id: CHEBI:28640 name: lipoteichoic acid alt_id: CHEBI:25063 alt_id: CHEBI:6496 is_a: CHEBI:30049 ! teichoic acid [Term] id: CHEBI:28641 name: bleomycin B2 alt_id: CHEBI:22906 alt_id: CHEBI:3140 is_a: CHEBI:22907 ! bleomycin [Term] id: CHEBI:28642 name: 5-chloro-2-hydroxymuconic semialdehyde alt_id: CHEBI:2042 alt_id: CHEBI:20558 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38436 ! muconic semialdehyde [Term] id: CHEBI:28643 name: 2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine alt_id: CHEBI:19388 alt_id: CHEBI:940 def: "A pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position." [] synonym: "2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)N(C)c1c(N)nc(N)nc1O" RELATED SMILES [ChEBI:] synonym: "C6H9N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)/f/h13H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CGWDNAFNQOBSCK-MRDNKZBJCY" RELATED InChIKey [ChEBI:] synonym: "N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:654995 "Beilstein Registry Number" xref: ChEBI:77440-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C04744 "KEGG COMPOUND" is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38339 ! formamidopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:28644 name: 2-oxopentanoate alt_id: CHEBI:1257 alt_id: CHEBI:19753 alt_id: CHEBI:613701 def: "An oxopentanoate that has formula C5H7O3." [] synonym: "2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "2-oxovalerate" RELATED [ChEBI:] synonym: "alpha-ketovalerate" RELATED [ChEBI:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDVFRMMRZOCFLS-SLYSZZATCN" RELATED InChIKey [ChEBI:] xref: Beilstein:3903935 "Beilstein Registry Number" xref: Gmelin:533175 "Gmelin Registry Number" is_a: CHEBI:25798 ! oxopentanoate relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:33033 ! 2-oxopentanoic acid [Term] id: CHEBI:28645 name: beta-D-fructofuranose alt_id: CHEBI:10373 alt_id: CHEBI:22766 alt_id: CHEBI:42560 def: "A D-fructofuranose that has formula C6H12O6." [] synonym: "beta-D-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fructose" RELATED [KEGG COMPOUND:] synonym: "beta-Fruit sugar" RELATED [KEGG COMPOUND:] synonym: "beta-Levulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "FRUCTOSE" RELATED [PDBeChem:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-ARQDHWQXBD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680732 "Beilstein Registry Number" xref: KEGG COMPOUND:C02336 "KEGG COMPOUND" xref: PDBeChem:FRU "PDBeChem" is_a: CHEBI:37721 ! D-fructofuranose relationship: is_enantiomer_of CHEBI:43703 ! beta-L-fructofuranose [Term] id: CHEBI:28646 name: ammeline alt_id: CHEBI:1125 alt_id: CHEBI:19607 def: "A monohydroxy-1,3,5-triazine that has formula C3H5N5O." [] synonym: "2-Hydroxy-4,6-diamino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "4,6-diamino-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammeline" EXACT [KEGG COMPOUND:] synonym: "C3H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/f/h9H,4-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MASBWURJQFFLOO-FLBNDARTCK" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(N)nc(O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:607753 "Beilstein Registry Number" xref: ChemIDplus:645-92-1 "CAS Registry Number" xref: Gmelin:240503 "Gmelin Registry Number" xref: KEGG COMPOUND:645-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C08733 "KEGG COMPOUND" xref: UM-BBD:c0171 "UM-BBD compID" is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38172 ! monohydroxy-1,3,5-triazine [Term] id: CHEBI:28647 name: 3-O-methylgallic acid alt_id: CHEBI:1615 synonym: "3,4-dihydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydroxy-m-anisic acid" RELATED [ChemIDplus:] synonym: "C8H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KWCCUYSXAYTNKA-WXRBYKJCCA" RELATED InChIKey [ChEBI:] xref: Beilstein:2695762 "Beilstein Registry Number" xref: ChemIDplus:3934-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C05616 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30778 ! gallic acid relationship: is_conjugate_acid_of CHEBI:19950 ! 3-O-methylgallate [Term] id: CHEBI:28648 name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer alt_id: CHEBI:21178 alt_id: CHEBI:5210 alt_id: CHEBI:5247 def: "A sialotriaosylceramide consisting of the pentasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)1(GalNAc)1(Glc)1(Neu5Ac)2(Cer)1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C61H103N4O34R" RELATED FORMULA [KEGG COMPOUND:] synonym: "GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer" RELATED [KEGG COMPOUND:] synonym: "GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer" RELATED [KEGG COMPOUND:] synonym: "Ganglioside GD2" RELATED [ChEBI:] synonym: "GD2" RELATED [KEGG COMPOUND:] xref: CiteXplore:9317004 "PubMed citation" xref: KEGG COMPOUND:C06134 "KEGG COMPOUND" xref: KEGG GLYCAN:G00114 "KEGG GLYCAN" xref: LIPID MAPS:LMSP0601AN00 "LIPID MAPS instance" is_a: CHEBI:36541 ! sialotriaosylceramide [Term] id: CHEBI:28649 name: 2-(hydroxymethyl)anthraquinone alt_id: CHEBI:1164 alt_id: CHEBI:126517 alt_id: CHEBI:19647 def: "An anthraquinone that has formula C15H10O3." [] synonym: "2-(hydroxymethyl)-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2-(hydroxymethyl)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymethylanthraquinone" RELATED [KEGG COMPOUND:] synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JYKHAJGLEVKEAA-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "OCc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:2120452 "Beilstein Registry Number" xref: KEGG COMPOUND:17241-59-7 "CAS Registry Number" xref: KEGG COMPOUND:C10354 "KEGG COMPOUND" is_a: CHEBI:22580 ! anthraquinone [Term] id: CHEBI:28650 name: S-[(E)-Prop-1-enyl]-L-cysteine S-oxide alt_id: CHEBI:22027 alt_id: CHEBI:8975 is_a: CHEBI:28133 ! S-alkyl-L-cysteine S-oxide [Term] id: CHEBI:28651 name: (S)-norlaudanosoline alt_id: CHEBI:18793 alt_id: CHEBI:363345 alt_id: CHEBI:436 def: "A norlaudanosoline that has formula C16H17NO4." [] synonym: "(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Norlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "(S)-Tetrahydropapaveroline" RELATED [KEGG COMPOUND:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABXZOXDTHTTZJW-LBPRGKRZBZ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] xref: Beilstein:4710748 "Beilstein Registry Number" xref: KEGG COMPOUND:C02916 "KEGG COMPOUND" is_a: CHEBI:28770 ! norlaudanosoline relationship: is_enantiomer_of CHEBI:27702 ! (R)-norlaudanosoline [Term] id: CHEBI:28652 name: 2-propylmalic acid alt_id: CHEBI:1270 alt_id: CHEBI:19770 alt_id: CHEBI:19771 synonym: "2-hydroxy-2-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Propylmalate" RELATED [KEGG COMPOUND:] synonym: "2-Propylmalic acid" EXACT [KEGG COMPOUND:] synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLURIVUFKOVPER-PSPNOWEWCD" RELATED InChIKey [ChEBI:] synonym: "Malic acid, 2-propyl-" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05994 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:28653 name: robinobiose alt_id: CHEBI:26581 alt_id: CHEBI:8879 is_a: CHEBI:35379 ! glycosylpentose [Term] id: CHEBI:28654 name: 3-methyl-2-oxopentanoate alt_id: CHEBI:1585 alt_id: CHEBI:20116 def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O3." [] synonym: "2-Oxo-3-methylvalerate" RELATED [KEGG COMPOUND:] synonym: "3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-keto-beta-methyl-n-valerate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-NXDDVFAVCX" RELATED InChIKey [ChEBI:] xref: Beilstein:3904281 "Beilstein Registry Number" xref: KEGG COMPOUND:C03465 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate [Term] id: CHEBI:28655 name: N-acetyl-D-galactosaminate alt_id: CHEBI:21607 alt_id: CHEBI:7200 def: "A galactonate that has formula C8H12NO7." [] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H12NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6+,7-/m1/s1/fC8H14NO7/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-BRFJLQPCDV" RELATED InChIKey [ChEBI:] synonym: "N-Acetylgalactosaminate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03408 "KEGG COMPOUND" is_a: CHEBI:33778 ! galactonates relationship: has_functional_parent CHEBI:12931 ! D-galactonate relationship: is_conjugate_base_of CHEBI:38440 ! N-acetyl-D-galactosaminic acid [Term] id: CHEBI:28656 name: 3-phosphoglycerol-glutathione alt_id: CHEBI:1660 alt_id: CHEBI:20190 is_a: CHEBI:16975 ! 1-acyl-sn-glycerol 3-phosphate is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:28657 name: alpha-D-manno-heptulopyranose alt_id: CHEBI:10259 alt_id: CHEBI:22402 def: "A ketoheptose that has formula C7H14O7." [] synonym: "alpha-D-manno-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Mannoheptulopyranose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAIWUXASLYEWLM-VEIUFWFVBS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1943488 "Beilstein Registry Number" xref: KEGG COMPOUND:C08236 "KEGG COMPOUND" is_a: CHEBI:33949 ! ketoheptose [Term] id: CHEBI:28658 name: (R)-norreticuline alt_id: CHEBI:18694 alt_id: CHEBI:349 alt_id: CHEBI:363802 def: "A norreticuline that has formula C18H21NO4." [] synonym: "(+)-norreticuline" RELATED [ChEBI:] synonym: "(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Norreticuline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVEMXQCEJGGXJB-CQSZACIVBL" RELATED InChIKey [ChEBI:] xref: Beilstein:4711682 "Beilstein Registry Number" xref: KEGG COMPOUND:C06516 "KEGG COMPOUND" is_a: CHEBI:46816 ! norreticuline relationship: is_enantiomer_of CHEBI:28611 ! (S)-norreticuline [Term] id: CHEBI:28659 name: phosphorus atom alt_id: CHEBI:26080 alt_id: CHEBI:8168 def: "A pnictogen that has formula P." [] synonym: "15P" RELATED [IUPAC:] synonym: "[P]" RELATED SMILES [ChEBI:] synonym: "fosforo" RELATED [ChEBI:] synonym: "InChI=1/P" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "P" RELATED [IUPAC:] synonym: "P" RELATED [KEGG COMPOUND:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "Phosphor" RELATED [ChEBI:] synonym: "phosphore" RELATED [ChEBI:] synonym: "phosphorus" RELATED [ChEBI:] synonym: "phosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorus" RELATED [KEGG COMPOUND:] xref: ChemIDplus:7723-14-0 "CAS Registry Number" xref: Gmelin:16235 "Gmelin Registry Number" xref: KEGG COMPOUND:7723-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C06262 "KEGG COMPOUND" xref: WebElements:P "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:2866 name: ascaridole alt_id: CHEBI:564555 alt_id: CHEBI:605201 def: "A p-menthane monoterpenoid that has formula C10H16O2." [] synonym: "1,4-epidioxy-p-menth-2-ene" RELATED [ChemIDplus:] synonym: "1,4-peroxido-p-menthene-2" RELATED [ChemIDplus:] synonym: "1,4-peroxy-p-menth-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" RELATED [NIST Chemistry WebBook:] synonym: "4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ascaridole" EXACT [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C12CCC(C)(OO1)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MGYMHQJELJYRQS-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:121382 "Beilstein Registry Number" xref: ChemIDplus:512-85-6 "CAS Registry Number" xref: KEGG COMPOUND:512-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C09836 "KEGG COMPOUND" xref: NIST Chemistry WebBook:512-85-6 "CAS Registry Number" is_a: CHEBI:25186 ! p-menthane monoterpenoid relationship: has_role CHEBI:35444 ! antinematodal drug [Term] id: CHEBI:28660 name: (-)-alpha-pinene alt_id: CHEBI:127 alt_id: CHEBI:18475 def: "An alpha-pinene that has formula C10H16." [] synonym: "(-)-alpha-pinene" EXACT [ChEBI:] synonym: "(-)-alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "(1S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" RELATED [KEGG COMPOUND:] synonym: "(1S,5S)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@H]2C[C@@H]1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWFGVWFFZKLTI-IUCAKERBBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7785-26-4 "CAS Registry Number" xref: KEGG COMPOUND:7785-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C06308 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7785-26-4 "CAS Registry Number" is_a: CHEBI:36740 ! alpha-pinene relationship: is_enantiomer_of CHEBI:28261 ! (+)-alpha-pinene [Term] id: CHEBI:28661 name: gamma-linolenic acid alt_id: CHEBI:10573 alt_id: CHEBI:24197 alt_id: CHEBI:603630 def: "An omega-6 fatty acid that has formula C18H30O2." [] synonym: "(6,9,12)-linolenic acid" RELATED [CBN:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6Z,9Z,12Z)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z,Z,Z)-6,9,12-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "6,9,12-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "all-cis-6,9,12-octadecatrienoic acid" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-Delta(6,9,12)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "gamma-Linolenic acid" EXACT [KEGG COMPOUND:] synonym: "gamolenic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCCETWTMQHEPK-CSUAHUNFDP" RELATED InChIKey [ChEBI:] xref: Beilstein:1712253 "Beilstein Registry Number" xref: KEGG COMPOUND:506-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C06426 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030141 "LIPID MAPS instance" xref: NIST Chemistry WebBook:506-26-3 "CAS Registry Number" is_a: CHEBI:25048 ! linolenic acid is_a: CHEBI:36009 ! omega-6 fatty acid relationship: is_conjugate_acid_of CHEBI:32391 ! gamma-linolenate [Term] id: CHEBI:28662 name: D-ribose 5-diphosphate alt_id: CHEBI:21082 alt_id: CHEBI:4237 def: "A ribose diphosphate that has formula C5H12O11P2." [] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ribose 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-diphosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUQMUVMFEODVAE-CHNDJICRDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01095 "KEGG COMPOUND" is_a: CHEBI:21080 ! ribose diphosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:28663 name: galactitol 1-phosphate alt_id: CHEBI:14287 alt_id: CHEBI:24140 alt_id: CHEBI:5252 def: "An alditol 1-phosphate that has formula C6H15O9P." [] synonym: "1-O-phosphono-D-galactitol" RELATED [IUPAC:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-galactitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactitol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Galactitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GACTWZZMVMUKNG-RGXRRWQXDK" RELATED InChIKey [ChEBI:] synonym: "L-Galactitol 6-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:15664-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C06311 "KEGG COMPOUND" is_a: CHEBI:22292 ! alditol 1-phosphate is_a: CHEBI:24582 ! hexitol phosphate relationship: has_functional_parent CHEBI:16813 ! galactitol [Term] id: CHEBI:28664 name: 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one alt_id: CHEBI:20793 def: "A 7-methylguanine that has formula C6H7N5O." [] synonym: "2-amino-1,7-dihydro-7-methyl-6H-purin-6-one" RELATED [ChemIDplus:] synonym: "2-amino-7-methyl-1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-7-methylhypoxanthine" RELATED [ChemIDplus:] synonym: "7-methylguanine" RELATED [ChemIDplus:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h10H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWGECJQACGGTI-HYFQGNCWCY" RELATED InChIKey [ChEBI:] synonym: "N(7)-methylguanine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:174245 "Beilstein Registry Number" xref: ChemIDplus:578-76-7 "CAS Registry Number" xref: Gmelin:201577 "Gmelin Registry Number" xref: NIST Chemistry WebBook:578-76-7 "CAS Registry Number" is_a: CHEBI:2274 ! 7-methylguanine relationship: is_tautomer_of CHEBI:46894 ! 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one relationship: is_tautomer_of CHEBI:46897 ! 2-amino-7-methyl-7H-purin-6-ol [Term] id: CHEBI:28665 name: 3-fluorobenzoate alt_id: CHEBI:1504 alt_id: CHEBI:20020 def: "A fluorobenzoate that has formula C7H4FO2." [] synonym: "3-fluorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluorobenzoate" EXACT [UM-BBD:] synonym: "3-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "[O-]C(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXNBDFWNYRNIBH-GQPQMSJLCK" RELATED InChIKey [ChEBI:] synonym: "m-fluorobenzoate" RELATED [ChEBI:] xref: Beilstein:3663558 "Beilstein Registry Number" xref: KEGG COMPOUND:C02364 "KEGG COMPOUND" xref: UM-BBD:c1072 "UM-BBD compID" is_a: CHEBI:24070 ! fluorobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:20021 ! 3-fluorobenzoic acid [Term] id: CHEBI:28666 name: leukotriene D4 alt_id: CHEBI:154759 alt_id: CHEBI:25026 alt_id: CHEBI:6423 def: "A leukotriene that has formula C25H40N2O6S." [] synonym: "(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "C25H40N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1/f/h27,29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEESKJGWJFYOOK-MBFKQSLNDJ" RELATED InChIKey [ChEBI:] synonym: "Leukotriene D4" EXACT [KEGG COMPOUND:] synonym: "LTD4" RELATED [KEGG COMPOUND:] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:73836-78-9 "CAS Registry Number" xref: LIPID MAPS:LMFA03020006 "LIPID MAPS instance" is_a: CHEBI:25029 ! leukotriene relationship: has_functional_parent CHEBI:36038 ! icosa-7,9,11,14-tetraenoic acid [Term] id: CHEBI:28667 name: 11-dehydro-thromboxane B2 alt_id: CHEBI:19122 alt_id: CHEBI:710 synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxothromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-Dehydro-thromboxane B2" EXACT [KEGG COMPOUND:] synonym: "11-dehydro-TXB2" RELATED [ChEBI:] synonym: "11-dehydro-TXB2" RELATED [LIPID MAPS:] synonym: "11-Dehydro-txb2" RELATED [ChemIDplus:] synonym: "11-Dehydrothromboxane B2" RELATED [ChemIDplus:] synonym: "11-Keto-thromboxane B2" RELATED [ChemIDplus:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJYIVXDPWBUJBQ-UIWOMMRJDA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67910-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C05964 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03030004 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28728 ! thromboxane B2 [Term] id: CHEBI:28668 name: 1,2-epoxy-1,2-dihydrophenanthrene alt_id: CHEBI:25952 alt_id: CHEBI:8052 def: "A phenanthrene oxide that has formula C14H10O." [] synonym: "1,2-epoxy-1,2-dihydro-phenanthrene" RELATED [UM-BBD:] synonym: "1a,9a-dihydro-1-oxa-cyclopropaphenanthrene" RELATED [UM-BBD:] synonym: "1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ALTXUIJFJAHUPS-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O1C2C=Cc3c(ccc4ccccc34)C12" RELATED SMILES [ChEBI:] synonym: "phenanthrene 1,2-oxide" RELATED [ChEBI:] synonym: "Phenanthrene-1,2-oxide" RELATED [KEGG COMPOUND:] xref: Beilstein:1344519 "Beilstein Registry Number" xref: ChemIDplus:39834-44-1 "CAS Registry Number" xref: KEGG COMPOUND:66226-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C11431 "KEGG COMPOUND" xref: UM-BBD:c0449 "UM-BBD compID" is_a: CHEBI:25959 ! phenanthrene oxide [Term] id: CHEBI:28669 name: bacitracin alt_id: CHEBI:22684 alt_id: CHEBI:2970 def: "A cyclic antibiotic polypeptide complex produced by Bacillus subtilis and B. licheniformis, being a mixture of at least nine bacitracins of which bacitracin A is the major component." [] synonym: "Bacitracin" EXACT [KEGG COMPOUND:] synonym: "bacitracins" RELATED [ChEBI:] xref: ChemIDplus:1405-87-4 "CAS Registry Number" xref: KEGG COMPOUND:1405-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C01667 "KEGG COMPOUND" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:35213 ! cyclodepsipeptide relationship: has_part CHEBI:35862 ! bacitracin A [Term] id: CHEBI:28670 name: neopterin alt_id: CHEBI:25499 alt_id: CHEBI:7511 is_a: CHEBI:25500 ! neopterins [Term] id: CHEBI:28673 name: 3-Oxopropionyl-CoA alt_id: CHEBI:1652 alt_id: CHEBI:20181 is_a: CHEBI:26296 ! propanoyl-CoA [Term] id: CHEBI:28674 name: tetrahydrozoline alt_id: CHEBI:26927 alt_id: CHEBI:345084 alt_id: CHEBI:9491 def: "An imidazoline that has formula C13H16N2." [] synonym: "2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline" RELATED [NIST Chemistry WebBook:] synonym: "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Tetralin-1-yl-4,5-dihydro-1H-imidazole" RELATED [KEGG COMPOUND:] synonym: "4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole" RELATED [NIST Chemistry WebBook:] synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CC(C2=NCCN2)c2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYJAVTDNIXVSPW-YHMJCDSICZ" RELATED InChIKey [ChEBI:] synonym: "Tetrahydrozoline" EXACT [KEGG COMPOUND:] synonym: "Tetryzoline" RELATED [KEGG COMPOUND:] xref: Beilstein:11442 "Beilstein Registry Number" xref: ChemIDplus:84-22-0 "CAS Registry Number" xref: KEGG COMPOUND:84-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C07912 "KEGG COMPOUND" xref: NIST Chemistry WebBook:84-22-0 "CAS Registry Number" is_a: CHEBI:53095 ! imidazolines relationship: has_role CHEBI:35524 ! sympathomimetic agent [Term] id: CHEBI:28675 name: dextrin alt_id: CHEBI:23651 alt_id: CHEBI:4468 is_a: CHEBI:23652 ! dextrins [Term] id: CHEBI:28676 name: alpha-cellobiose alt_id: CHEBI:10218 alt_id: CHEBI:22448 synonym: "1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-Cellobiose" EXACT [KEGG COMPOUND:] synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-MFRLZQSSBC" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292751 "Beilstein Registry Number" xref: KEGG COMPOUND:C06421 "KEGG COMPOUND" is_a: CHEBI:17057 ! cellobiose [Term] id: CHEBI:28677 name: 1,4-dihydroxy-2-methylanthraquinone alt_id: CHEBI:18932 alt_id: CHEBI:538 def: "A hydroxyanthraquinone that has formula C15H10O4." [] synonym: "1,4-dihydroxy-2-methyl-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4-dihydroxy-2-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dihydroxy-2-methylanthraquinone" EXACT [KEGG COMPOUND:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXHLSZPLSSDYCF-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2056998 "Beilstein Registry Number" xref: ChemIDplus:2589-39-1 "CAS Registry Number" xref: KEGG COMPOUND:2589-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C10329 "KEGG COMPOUND" is_a: CHEBI:37485 ! hydroxyanthraquinones [Term] id: CHEBI:28678 name: 7-methoxy-9,10-dihydrophenanthrene-2,5-diol alt_id: CHEBI:1756 alt_id: CHEBI:20279 alt_id: CHEBI:520524 def: "A dihydrophenanthrene that has formula C15H14O3." [] synonym: "4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene" RELATED [KEGG COMPOUND:] synonym: "7-methoxy-9,10-dihydrophenanthrene-2,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c-2c(CCc3cc(O)ccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDKDIPDDUFMMMT-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:3550936 "Beilstein Registry Number" xref: KEGG COMPOUND:87530-30-1 "CAS Registry Number" xref: KEGG COMPOUND:C10257 "KEGG COMPOUND" is_a: CHEBI:23759 ! dihydrophenanthrene [Term] id: CHEBI:28680 name: cytarabine alt_id: CHEBI:151182 alt_id: CHEBI:177287 alt_id: CHEBI:23532 alt_id: CHEBI:4074 alt_id: CHEBI:40824 def: "A pyrimidine nucleoside that has formula C9H13N3O5." [] synonym: "1-beta-D-Arabinofuranosylcytosine" RELATED [ChemIDplus:] synonym: "4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cytarabine" EXACT [KEGG COMPOUND:] synonym: "Cytosine arabinoside" RELATED [KEGG COMPOUND:] synonym: "Cytosine-1-beta-D-arabinofuranoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1/f/h10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHDGCWIWMRVCDJ-JEMZYTBMDI" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:89175 "Beilstein Registry Number" xref: ChemIDplus:147-94-4 "CAS Registry Number" xref: KEGG COMPOUND:147-94-4 "CAS Registry Number" xref: KEGG COMPOUND:C02961 "KEGG COMPOUND" is_a: CHEBI:26440 ! pyrimidine nucleoside is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:16040 ! cytosine relationship: has_role CHEBI:22587 ! antiviral agent relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent [Term] id: CHEBI:28681 name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine alt_id: CHEBI:3597 def: "A N,N'-diacetylchitobiose that has formula C16H28N2O11." [] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Chitobiose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-SQMUSTSKDD" RELATED InChIKey [ChEBI:] xref: Beilstein:1443239 "Beilstein Registry Number" xref: KEGG COMPOUND:C01674 "KEGG COMPOUND" is_a: CHEBI:23101 ! N,N'-diacetylchitobiose relationship: has_functional_parent CHEBI:50675 ! beta-D-glucosaminyl-(1->4)-D-glucosamine [Term] id: CHEBI:28682 name: N-acetyl-O-demethylpuromycin alt_id: CHEBI:21570 alt_id: CHEBI:7159 is_a: CHEBI:26404 ! puromycins [Term] id: CHEBI:28683 name: kynurenine alt_id: CHEBI:24992 alt_id: CHEBI:6148 def: "A modified amino acid that has formula C10H12N2O3." [] synonym: "2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-aminobenzoyl)-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGPSJZOEDVAXAB-YHMJCDSICP" RELATED InChIKey [ChEBI:] synonym: "Kynurenine" EXACT [KEGG COMPOUND:] synonym: "NC(CC(=O)c1ccccc1N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:3039-10-9 "CAS Registry Number" xref: KEGG COMPOUND:C01718 "KEGG COMPOUND" is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:28684 name: 4-acetamidobutanoyl-CoA alt_id: CHEBI:11952 alt_id: CHEBI:1778 alt_id: CHEBI:20304 def: "An acyl-CoA that has formula C27H45N8O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetamidobutanoyl-CoA" EXACT [ChEBI:] synonym: "4-Acetamidobutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H45N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/t16-,20-,21-,22+,26-/m1/s1/f/h29-31,42-43,45,47H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UEKGDRAHBCQADD-KKCAQHFNDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03357 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: is_conjugate_acid_of CHEBI:58583 ! 4-acetamidobutanoyl-CoA(4-) [Term] id: CHEBI:28685 name: molybdenum atom alt_id: CHEBI:25369 alt_id: CHEBI:49750 alt_id: CHEBI:6968 def: "A chromium group element atom that has formula Mo." [] synonym: "42Mo" RELATED [IUPAC:] synonym: "[Mo]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOKXTWBITQBERF-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Mo" RELATED [IUPAC:] synonym: "Mo" RELATED FORMULA [KEGG COMPOUND:] synonym: "molibdeno" RELATED [ChEBI:] synonym: "Molybdaen" RELATED [ChEBI:] synonym: "molybdene" RELATED [ChEBI:] synonym: "molybdenum" RELATED [ChEBI:] synonym: "molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdenum" RELATED [KEGG COMPOUND:] xref: ChemIDplus:7439-98-7 "CAS Registry Number" xref: Gmelin:16205 "Gmelin Registry Number" xref: KEGG COMPOUND:7439-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C00150 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7439-98-7 "CAS Registry Number" xref: WebElements:Mo "WebElements" is_a: CHEBI:33350 ! chromium group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:28687 name: 2,4-dioxotetrahydropyrimidine D-ribonucleotide alt_id: CHEBI:19361 alt_id: CHEBI:922 is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:28688 name: podecdysone B alt_id: CHEBI:26165 alt_id: CHEBI:8276 synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEFMTBQZWMUASH-IILZZRPCBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid [Term] id: CHEBI:28689 name: 3beta-hydroxyandrost-5-en-17-one alt_id: CHEBI:11911 alt_id: CHEBI:142589 alt_id: CHEBI:1723 alt_id: CHEBI:20246 alt_id: CHEBI:206843 alt_id: CHEBI:249457 alt_id: CHEBI:336677 alt_id: CHEBI:40738 def: "An androgen that has formula C19H28O2." [] synonym: "3-BETA-HYDROXY-5-ANDROSTEN-17-ONE" RELATED [PDBeChem:] synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-Hydroxyandrost-5-en-17-one" EXACT [KEGG COMPOUND:] synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT [ChEBI:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dehydroepiandrosterone" RELATED [KEGG COMPOUND:] synonym: "Dehydroisoandrosterone" RELATED [KEGG COMPOUND:] synonym: "DHA" RELATED [KEGG COMPOUND:] synonym: "DHEA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMGSKLZLMKYGDP-USOAJAOKBL" RELATED InChIKey [ChEBI:] synonym: "Prasterone" RELATED [ChemIDplus:] xref: ChemIDplus:53-43-0 "CAS Registry Number" xref: KEGG COMPOUND:53-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C01227 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020021 "LIPID MAPS instance" xref: PDBeChem:AND "PDBeChem" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:50113 ! androgen is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:2869 name: ascorbic acid 2-sulfate is_a: CHEBI:24589 ! monosaccharide sulfate relationship: has_functional_parent CHEBI:22652 ! ascorbic acid [Term] id: CHEBI:28690 name: beta-D-glucosyl undecaprenyl phosphate alt_id: CHEBI:10402 alt_id: CHEBI:22800 is_a: CHEBI:17223 ! polyprenyl glucosyl phosphate [Term] id: CHEBI:28691 name: alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22088 alt_id: CHEBI:9795 is_a: CHEBI:23073 ! glycopentaosylceramide is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide [Term] id: CHEBI:28692 name: S(8)-(2-methylbutanoyl)dihydrolipoamide alt_id: CHEBI:22012 alt_id: CHEBI:8929 def: "A S-(methylbutanoyl)dihydrolipoamide that has formula C13H25NO2S2." [] synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/f/h14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFNCWFSSEGPJNL-YGPBECBDCQ" RELATED InChIKey [ChEBI:] synonym: "S-(2-Methylbutanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylbutanethioate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C05118 "KEGG COMPOUND" is_a: CHEBI:22058 ! S-(methylbutanoyl)dihydrolipoamide [Term] id: CHEBI:28694 name: copper atom alt_id: CHEBI:23376 alt_id: CHEBI:3874 def: "A copper group element atom that has formula Cu." [] synonym: "29Cu" RELATED [IUPAC:] synonym: "[Cu]" RELATED SMILES [ChEBI:] synonym: "cobre" RELATED [ChEBI:] synonym: "copper" RELATED [ChEBI:] synonym: "copper" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper" RELATED [KEGG COMPOUND:] synonym: "Cu" RELATED [IUPAC:] synonym: "Cu" RELATED [ChEBI:] synonym: "Cu" RELATED FORMULA [KEGG COMPOUND:] synonym: "cuivre" RELATED [ChEBI:] synonym: "cuprum" RELATED [IUPAC:] synonym: "InChI=1/Cu" RELATED InChI [ChEBI:] synonym: "InChIKey=RYGMFSIKBFXOCR-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Kupfer" RELATED [ChEBI:] xref: ChemIDplus:7440-50-8 "CAS Registry Number" xref: Gmelin:16269 "Gmelin Registry Number" xref: KEGG COMPOUND:7440-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C00070 "KEGG COMPOUND" xref: WebElements:Cu "WebElements" is_a: CHEBI:33366 ! copper group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:28695 name: N-acetyl-2,7-anhydro-alpha-neuraminic acid alt_id: CHEBI:19406 alt_id: CHEBI:45584 alt_id: CHEBI:960 def: "A N-acetylneuraminic acid that has formula C11H17NO8." [] synonym: "(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" RELATED [IUPAC:] synonym: "2,7-Anhydro-alpha-N-acetylneuraminic acid" RELATED [KEGG COMPOUND:] synonym: "5-acetamido-2,7-anhydro-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C11H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1/f/h12,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMJSVDTRDLWJE-KBNRWCSKDO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95574-95-1 "CAS Registry Number" xref: KEGG COMPOUND:C04521 "KEGG COMPOUND" is_a: CHEBI:21622 ! N-acetylneuraminic acids is_a: CHEBI:22558 ! anhydro sugar [Term] id: CHEBI:28697 name: 21-deoxycortisol alt_id: CHEBI:1297 alt_id: CHEBI:19801 is_a: CHEBI:23618 ! deoxycortisol [Term] id: CHEBI:28698 name: heparitin alt_id: CHEBI:24506 alt_id: CHEBI:5667 is_a: CHEBI:24508 ! heparitins [Term] id: CHEBI:28699 name: cyclic 2,3-bisphospho-D-glyceric acid alt_id: CHEBI:23442 alt_id: CHEBI:3989 def: "A bisphosphoglyceric acid that has formula C3H6O9P2." [] synonym: "(6R)-2,4-dihydroxy-1,3,5,2,4-trioxadiphosphepane-6-carboxylic acid 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Cpp" RELATED [ChemIDplus:] synonym: "2,3-Cyclopyrophosphoglycerate" RELATED [ChemIDplus:] synonym: "C3H6O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cDPG" RELATED [KEGG COMPOUND:] synonym: "Cycl dpg" RELATED [ChemIDplus:] synonym: "Cyclic 2,3-bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "Cyclic 2,3-diphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "Cyclic glycerate-2,3P2" RELATED [KEGG COMPOUND:] synonym: "Cyclic-2,3-diphosphoglycerate" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1/f/h4,6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PZJOIILIPTVGFU-ZINMYAJJDG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1" RELATED SMILES [ChEBI:] xref: ChemIDplus:88280-54-0 "CAS Registry Number" is_a: CHEBI:22902 ! bisphosphoglyceric acid relationship: has_functional_parent CHEBI:32398 ! D-glyceric acid [Term] id: CHEBI:28700 name: 20-hydroxy-leukotriene E4 alt_id: CHEBI:11660 alt_id: CHEBI:1291 alt_id: CHEBI:19798 def: "A cysteine derivative that has formula C23H37NO6S." [] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Hydroxy-leukotriene E4" EXACT [KEGG COMPOUND:] synonym: "20-hydroxy-leukotriene E4" EXACT [ChEBI:] synonym: "20-OH-Leukotriene E4" RELATED [KEGG COMPOUND:] synonym: "20-OH-LTE4" RELATED [KEGG COMPOUND:] synonym: "C23H37NO6S" RELATED FORMULA [ChEBI:] synonym: "C23H37NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1/f/h27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJRMBXPQAMDCMG-SBEXMQLIDC" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-15-hydroxypentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:111844-33-8 "CAS Registry Number" xref: KEGG COMPOUND:C03577 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03020025 "LIPID MAPS instance" is_a: CHEBI:23509 ! cysteine derivative relationship: has_functional_parent CHEBI:15650 ! leukotriene E4 relationship: is_conjugate_acid_of CHEBI:58584 ! 20-hydroxy-leukotriene E4(1-) [Term] id: CHEBI:28701 name: chenodeoxycholoyl-CoA alt_id: CHEBI:23095 alt_id: CHEBI:3589 def: "A choloyl-CoA that has formula C45H74N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C45H74N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chenodeoxycholoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1/f/h47-48,60-61,63,65H,46H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IIWDDMINEZBCTG-MYJRUCRNDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05337 "KEGG COMPOUND" is_a: CHEBI:23218 ! choloyl-CoAs is_a: CHEBI:52135 ! steroidal acyl-CoA relationship: has_functional_parent CHEBI:16755 ! chenodeoxycholic acid [Term] id: CHEBI:28702 name: N(alpha)-t-Butoxycarbonyl-L-leucine alt_id: CHEBI:21443 alt_id: CHEBI:7065 is_a: CHEBI:25018 ! L-leucine derivative [Term] id: CHEBI:28703 name: dihydrostreptomycin 3'alpha-phosphate alt_id: CHEBI:23770 alt_id: CHEBI:4588 def: "A streptomycin phosphate that has formula C21H42N7O15P." [] synonym: "(1R,2S,3R,4R,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "Dihydrostreptomycin 3'alpha-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1/f/h22,24,27-28,35-36H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYLJNXXMQIXPAD-OUZCDWMGDM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04382 "KEGG COMPOUND" is_a: CHEBI:26787 ! streptomycin phosphate relationship: has_functional_parent CHEBI:38291 ! dihydrostreptomycin [Term] id: CHEBI:28704 name: glycogen (amylose chain)n-[(1->6)-amylose chain]4 alt_id: CHEBI:24382 alt_id: CHEBI:5469 is_a: CHEBI:24384 ! glycogens [Term] id: CHEBI:28705 name: narirutin alt_id: CHEBI:25489 alt_id: CHEBI:542831 alt_id: CHEBI:604289 alt_id: CHEBI:7486 def: "A rutinoside that has formula C27H32O14." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXTFHSYLYXVTHC-AJHDJQPGBL" RELATED InChIKey [ChEBI:] synonym: "Isonaringenin" RELATED [ChemIDplus:] synonym: "Isonaringin" RELATED [ChemIDplus:] synonym: "Naringenin 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Narirutin" EXACT [KEGG COMPOUND:] xref: Beilstein:1361182 "Beilstein Registry Number" xref: ChemIDplus:14259-46-2 "CAS Registry Number" xref: KEGG COMPOUND:14259-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C09793 "KEGG COMPOUND" is_a: CHEBI:26587 ! rutinoside relationship: has_functional_parent CHEBI:17846 ! (S)-naringenin [Term] id: CHEBI:28706 name: trans-hex-2-enoyl-CoA alt_id: CHEBI:10726 alt_id: CHEBI:27076 synonym: "(2E)-Hexenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hex-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,40-41,43,45H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OINXHIBNZUUIMR-HHWCNFJEDS" RELATED InChIKey [ChEBI:] synonym: "trans-2-hexenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-Hex-2-enoyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05271 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28707 name: ethyl (R)-3-hydroxybutanoate alt_id: CHEBI:23985 alt_id: CHEBI:4889 def: "A fatty acid ester that has formula C6H12O3." [] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "ethyl (3R)-3-hydroxybutanoate" RELATED [ChEBI:] synonym: "Ethyl (R)-3-hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMSUIQOIVADKIM-RXMQYKEDBL" RELATED InChIKey [ChEBI:] xref: Beilstein:1721368 "Beilstein Registry Number" xref: KEGG COMPOUND:C03499 "KEGG COMPOUND" is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:17066 ! (R)-3-hydroxybutyric acid [Term] id: CHEBI:28708 name: 3-Isopropylcatechol alt_id: CHEBI:1564 alt_id: CHEBI:20093 is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:28709 name: eriocitrin alt_id: CHEBI:23944 alt_id: CHEBI:4831 def: "A rutinoside that has formula C27H32O15." [] synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H32O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Eriocitrin" EXACT [KEGG COMPOUND:] synonym: "Eriodictioside" RELATED [ChemIDplus:] synonym: "Eriodictyol 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMQADRGFMLGFJF-MNPJBKLOBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1304401 "Beilstein Registry Number" xref: ChemIDplus:13463-28-0 "CAS Registry Number" xref: KEGG COMPOUND:13463-28-0 "CAS Registry Number" xref: KEGG COMPOUND:C09732 "KEGG COMPOUND" is_a: CHEBI:26587 ! rutinoside relationship: has_functional_parent CHEBI:28412 ! eriodictyol [Term] id: CHEBI:28710 name: 3-hydroxy-3-methyl-2-oxopentanoic acid alt_id: CHEBI:1523 alt_id: CHEBI:20041 def: "Valeric acid substituted with hydroxy, methyl and oxo groups at the 3, 3 and 2 positions respectively." [] synonym: "3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-methyl-2-oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-FZOZFQFYCH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04237 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020278 "LIPID MAPS instance" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:53338 ! 3-hydroxy-3-methyl-2-oxopentanoate [Term] id: CHEBI:28711 name: 2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone alt_id: CHEBI:1106 alt_id: CHEBI:19589 def: "A polyprenylbenzoquinone that has formula C38H56O3." [] synonym: "2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+" RELATED InChI [ChEBI:] synonym: "InChIKey=RLVSEUWSBSQQOE-NSUIJKAQBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2493053 "Beilstein Registry Number" xref: KEGG COMPOUND:C05804 "KEGG COMPOUND" is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:28712 name: beta-alanyl-L-arginine alt_id: CHEBI:10347 alt_id: CHEBI:22826 def: "A dipeptide that has formula C9H19N5O3." [] synonym: "(2S)-5-{[amino(imino)methyl]amino}-2-[(3-aminopropanoyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "beta-alanyl-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanyl-L-arginine" EXACT [KEGG COMPOUND:] synonym: "betaAla-Arg" RELATED [JCBN:] synonym: "C9H19N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1/f/h11,13-14,16H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRGFJGVZXSSTP-LVGKWUOLDR" RELATED InChIKey [ChEBI:] synonym: "NCCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05340 "KEGG COMPOUND" is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:28713 name: 6-hydroxykaempferol alt_id: CHEBI:20729 alt_id: CHEBI:2193 is_a: CHEBI:25883 ! pentahydroxyflavone relationship: has_functional_parent CHEBI:28499 ! kaempferol [Term] id: CHEBI:28714 name: S-butyl-DL-homocysteine (S,R)-sulfoximine alt_id: CHEBI:22039 alt_id: CHEBI:8953 def: "The sulfoximine derivative of an analogue of methionine in which the S-methyl group is replaced by S-butyl. A synthetic amino acid, it is an inhibitor of glutamate--cysteine ligase (gamma-glutamylcysteine synthetase, EC 6.3.2.2) and is used as a radiation-protective and radiation-sensitising agent." [] synonym: "2-amino-4-(S-butylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-(S-butylsulfonimidoyl)butanoic acid" RELATED [ChEBI:] synonym: "2-amino-4-(S-butylsulfonimidoyl)butyric acid" RELATED [ChEBI:] synonym: "buthionine sulfoximine" RELATED [ChemIDplus:] synonym: "Buthionine sulfoximine" RELATED [KEGG COMPOUND:] synonym: "C8H18N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCS(=N)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "DL-butathionine-(S,R)-sulfoximine" RELATED [ChEBI:] synonym: "InChI=1/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJQFBVYMGADDTQ-WXRBYKJCCW" RELATED InChIKey [ChEBI:] synonym: "S-Butyl-DL-homocysteine-[S,R]-sulfoximine" RELATED [KEGG COMPOUND:] xref: Beilstein:236716 "Beilstein Registry Number" xref: ChemIDplus:5072-26-4 "CAS Registry Number" xref: KEGG COMPOUND:5072-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C04543 "KEGG COMPOUND" is_a: CHEBI:24610 ! homocysteines is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:38084 ! sulfoximide relationship: has_role CHEBI:59105 ! acid--amino-acid ligase inhibitor [Term] id: CHEBI:28715 name: 5-Hydroxykynurenamine alt_id: CHEBI:20589 alt_id: CHEBI:2075 is_a: CHEBI:27421 ! 3-Hydroxykynurenamine [Term] id: CHEBI:28716 name: palmitoleic acid alt_id: CHEBI:25836 alt_id: CHEBI:44696 alt_id: CHEBI:603603 alt_id: CHEBI:605124 alt_id: CHEBI:7897 def: "A straight-chain, monounsaturated, 16-carbon carboxylic acid with a cis-double bond at position C-9. A non-essential fatty acid found in various animal, vegetable and marine oils, and a common constituent of glycerides in human adipose tissue." [] synonym: "(9Z)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-Hexadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-9-hexadecenoic acid" RELATED [ChEBI:] synonym: "(Z)-hexadec-9-enoic acid" RELATED [ChemIDplus:] synonym: "16:1Delta9" RELATED [ChEBI:] synonym: "9-cis-hexadecenoic acid" RELATED [ChEBI:] synonym: "C16H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-9-Hexadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "cis-Delta(9)-hexadecenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=SECPZKHBENQXJG-YWNDSYMMDX" RELATED InChIKey [ChEBI:] synonym: "PALMITOLEIC ACID" EXACT [PDBeChem:] synonym: "Palmitoleic acid" EXACT [KEGG COMPOUND:] synonym: "palmitolinoleic acid" RELATED [NIST Chemistry WebBook:] synonym: "zoomaric acid" RELATED [EuroFIR:] xref: Beilstein:1725389 "Beilstein Registry Number" xref: ChemIDplus:373-49-9 "CAS Registry Number" xref: KEGG COMPOUND:373-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C08362 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030056 "LIPID MAPS instance" xref: NIST Chemistry WebBook:373-49-9 "CAS Registry Number" xref: PDBeChem:PAM "PDBeChem" is_a: CHEBI:24548 ! hexadecenoic acid is_a: CHEBI:25413 ! monounsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:32372 ! palmitoleate [Term] id: CHEBI:28717 name: O-Decanoyl-L-carnitine alt_id: CHEBI:21951 alt_id: CHEBI:7681 is_a: CHEBI:17387 ! O-acylcarnitine [Term] id: CHEBI:28718 name: L-allothreonine alt_id: CHEBI:185304 alt_id: CHEBI:190853 alt_id: CHEBI:21221 alt_id: CHEBI:40698 alt_id: CHEBI:6174 def: "An allothreonine that has formula C4H9NO3." [] synonym: "(2S,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "allo-L-threonine" RELATED [ChemIDplus:] synonym: "ALLO-THREONINE" RELATED [PDBeChem:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-QPQCACJXDU" RELATED InChIKey [ChEBI:] synonym: "L-allo-Threonine" RELATED [KEGG COMPOUND:] synonym: "L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Allothreonine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1721645 "Beilstein Registry Number" xref: ChemIDplus:28954-12-3 "CAS Registry Number" xref: KEGG COMPOUND:28954-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C05519 "KEGG COMPOUND" xref: PDBeChem:ALO "PDBeChem" is_a: CHEBI:38262 ! allothreonine relationship: is_enantiomer_of CHEBI:32826 ! D-allothreonine relationship: is_tautomer_of CHEBI:58585 ! L-allothreonine zwitterion [Term] id: CHEBI:28719 name: 4-hydroxyphenylglyoxylic acid alt_id: CHEBI:12000 alt_id: CHEBI:1880 alt_id: CHEBI:20424 def: "A phenol that has formula C8H6O4." [] synonym: "(4-hydroxyphenyl)(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybenzoylformate" RELATED [ChEBI:] synonym: "4-Hydroxybenzoylformate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxyphenylglyoxylate" RELATED [ChEBI:] synonym: "4-Hydroxyphenylglyoxylate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylglyoxylic acid" EXACT [ChemIDplus:] synonym: "C8H6O4" RELATED FORMULA [ChEBI:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXFJZKUFXHWWAJ-WXRBYKJCCV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Pisolithin A" RELATED [ChemIDplus:] xref: ChemIDplus:15573-67-8 "CAS Registry Number" xref: KEGG COMPOUND:C03590 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:16891 ! glyoxylic acid relationship: is_conjugate_acid_of CHEBI:58586 ! 4-hydroxyphenylglyoxylate [Term] id: CHEBI:28720 name: glycogen (amylopectin chain)n alt_id: CHEBI:24380 alt_id: CHEBI:5467 is_a: CHEBI:24384 ! glycogens [Term] id: CHEBI:28721 name: ribulose alt_id: CHEBI:26570 alt_id: CHEBI:8850 synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribulose" EXACT [KEGG COMPOUND:] xref: ChemIDplus:5556-48-9 "CAS Registry Number" xref: KEGG COMPOUND:488-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C05052 "KEGG COMPOUND" is_a: CHEBI:33956 ! ribuloses [Term] id: CHEBI:28722 name: 3'-dehydro-AMP alt_id: CHEBI:1349 alt_id: CHEBI:19852 relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:28723 name: D-glycero-D-manno-heptose 7-phosphate alt_id: CHEBI:21032 alt_id: CHEBI:4190 alt_id: CHEBI:574707 def: "An aldoheptose phosphate that has formula C7H15O10P." [] synonym: "7-O-phosphono-D-glycero-D-manno-heptose" RELATED [IUPAC:] synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glycero-D-manno-heptose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-D-manno-Heptose 7-phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDADNVAZGVDAIM-OAWUAAHBDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C07836 "KEGG COMPOUND" is_a: CHEBI:35157 ! aldoheptose phosphate [Term] id: CHEBI:28724 name: 9,10-dihydroxystearic acid alt_id: CHEBI:20815 alt_id: CHEBI:2329 is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:28842 ! stearic acid relationship: is_conjugate_acid_of CHEBI:20816 ! 9,10-dihydroxystearate [Term] id: CHEBI:28725 name: N(6')-acetylkanamycin alt_id: CHEBI:21850 alt_id: CHEBI:21852 alt_id: CHEBI:7400 synonym: "N(6')-acetylkanamycin" EXACT [ChEBI:] synonym: "N(6')-acetylkanamycins" RELATED [ChEBI:] is_a: CHEBI:22201 ! acetylkanamycin [Term] id: CHEBI:28726 name: 3-oxotetradecanoyl-CoA alt_id: CHEBI:1654 alt_id: CHEBI:20183 def: "A 3-oxoacyl-CoA that has formula C35H60N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxomyristoyl-CoA" RELATED [ChEBI:] synonym: "3-Oxotetradecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C35H60N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,49-50,52,54H,36H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IQNFBGHLIVBNOU-ADWPYFMLDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05261 "KEGG COMPOUND" is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:15532 ! myristoyl-CoA relationship: has_functional_parent CHEBI:37270 ! 3-oxotetradecanoic acid [Term] id: CHEBI:28727 name: trans-vaccenic acid alt_id: CHEBI:27260 alt_id: CHEBI:9918 def: "A vaccenic acid that has formula C18H34O2." [] synonym: "(11E)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(11E)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(E)-11-octadecenoic acid" RELATED [ChemIDplus:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C\\CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-NQSIIUBLDG" RELATED InChIKey [ChEBI:] synonym: "trans-11-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Vaccenic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:1726566 "Beilstein Registry Number" xref: ChemIDplus:693-72-1 "CAS Registry Number" xref: KEGG COMPOUND:693-72-1 "CAS Registry Number" xref: KEGG COMPOUND:C08367 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030077 "LIPID MAPS instance" xref: NIST Chemistry WebBook:693-72-1 "CAS Registry Number" is_a: CHEBI:36023 ! vaccenic acid relationship: is_conjugate_acid_of CHEBI:30828 ! trans-vaccenate [Term] id: CHEBI:28728 name: thromboxane B2 alt_id: CHEBI:26994 alt_id: CHEBI:9576 def: "A thromboxanes B that has formula C20H34O6." [] synonym: "(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=XNRNNGPBEPRNAR-IKFBQYEXDA" RELATED InChIKey [ChEBI:] synonym: "Thromboxane B2" EXACT [KEGG COMPOUND:] synonym: "TXB2" RELATED [ChEBI:] synonym: "TXB2" RELATED [LIPID MAPS:] xref: ChemIDplus:54397-85-2 "CAS Registry Number" xref: KEGG COMPOUND:C05963 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03030002 "LIPID MAPS instance" is_a: CHEBI:26996 ! thromboxanes B [Term] id: CHEBI:28729 name: alpha-D-mannose alt_id: CHEBI:10260 alt_id: CHEBI:22403 alt_id: CHEBI:426541 alt_id: CHEBI:43805 def: "The alpha-anomer of D-mannopyranose" [] synonym: "alpha-D-Man" RELATED [JCBN:] synonym: "alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-D-MANNOSE" EXACT [PDBeChem:] synonym: "alpha-D-Mannose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-PQMKYFCFBC" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1281606 "Beilstein Registry Number" xref: ChemIDplus:7296-15-3 "CAS Registry Number" xref: Gmelin:185283 "Gmelin Registry Number" xref: KEGG COMPOUND:3458-28-4 "CAS Registry Number" xref: KEGG COMPOUND:C00936 "KEGG COMPOUND" xref: PDB:1OP3 "PDB" xref: PDB:1OP5 "PDB" xref: PDBeChem:MAN "PDBeChem" is_a: CHEBI:4208 ! D-mannopyranose relationship: has_role CHEBI:53000 ! epitope relationship: is_enantiomer_of CHEBI:37680 ! alpha-L-mannose [Term] id: CHEBI:28731 name: gibberellin A19 alt_id: CHEBI:14305 alt_id: CHEBI:24237 alt_id: CHEBI:5343 def: "A C20-gibberellin that has formula C20H26O6." [] synonym: "(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA19" RELATED [ChEBI:] synonym: "Gibberellin 19" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A19" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=VNCQCPQAMDQEBY-UVCXDHKGDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02034 "KEGG COMPOUND" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:35692 ! dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:58587 ! gibberellin A19(2-) [Term] id: CHEBI:28732 name: Carvone oxide alt_id: CHEBI:23047 alt_id: CHEBI:3442 is_a: CHEBI:23048 ! carvones [Term] id: CHEBI:28733 name: 1-linoleoylglycerophosphocholine alt_id: CHEBI:19057 alt_id: CHEBI:637 is_a: CHEBI:11230 ! 1-O-acylglycerophosphocholine [Term] id: CHEBI:28734 name: oxaloacetamide alt_id: CHEBI:10559 alt_id: CHEBI:24188 is_a: CHEBI:23690 ! dicarboxylic acid amide [Term] id: CHEBI:28735 name: 4-Nitroacetophenone alt_id: CHEBI:1908 alt_id: CHEBI:20454 is_a: CHEBI:22187 ! acetophenones [Term] id: CHEBI:28736 name: Formyl-5-hydroxykynurenamine alt_id: CHEBI:24091 alt_id: CHEBI:5149 is_a: CHEBI:28715 ! 5-Hydroxykynurenamine [Term] id: CHEBI:28737 name: digalacturonate alt_id: CHEBI:23720 alt_id: CHEBI:4542 is_a: CHEBI:33812 ! galacturonates relationship: is_conjugate_base_of CHEBI:33809 ! digalacturonic acid [Term] id: CHEBI:287372 name: N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(2)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide alt_id: CHEBI:41143 is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:38269 ! boronic acids is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:28738 name: 2,6-dimethylaniline alt_id: CHEBI:19404 alt_id: CHEBI:956 def: "Aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anaesthetics and other chemicals." [] synonym: "1-amino-2,6-dimethylbenzene" RELATED [ChemIDplus:] synonym: "2,6-dimethylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dimethylaniline" EXACT [KEGG COMPOUND:] synonym: "2,6-dimethylbenzenamine" RELATED [ChemIDplus:] synonym: "2,6-dimethylphenylamine" RELATED [ChemIDplus:] synonym: "2,6-DMA" RELATED [KEGG COMPOUND:] synonym: "2,6-xylidine" RELATED [ChemIDplus:] synonym: "2,6-xylylamine" RELATED [ChemIDplus:] synonym: "2-amino-1,3-dimethylbenzene" RELATED [ChemIDplus:] synonym: "2-amino-1,3-xylene" RELATED [ChemIDplus:] synonym: "2-amino-m-xylene" RELATED [ChemIDplus:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFBMTHBGFGIHF-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "o-xylidine" RELATED [ChemIDplus:] synonym: "vic-m-xylidine" RELATED [ChEBI:] xref: Beilstein:636332 "Beilstein Registry Number" xref: ChemIDplus:87-62-7 "CAS Registry Number" xref: KEGG COMPOUND:87-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C11004 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-62-7 "CAS Registry Number" is_a: CHEBI:23806 ! dimethylaniline is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:28739 name: (4-chlorophenoxy)acetate alt_id: CHEBI:20341 def: "A chlorophenoxyacetate ion that has formula C8H6ClO3." [] synonym: "(4-chlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chlorophenoxyacetate" RELATED [UM-BBD:] synonym: "[O-]C(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "C8H6ClO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SODPIMGUZLOIPE-DIOIQTSRCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3953518 "Beilstein Registry Number" xref: Gmelin:397081 "Gmelin Registry Number" xref: UM-BBD:c0294 "UM-BBD compID" is_a: CHEBI:23151 ! chlorophenoxyacetate ion relationship: is_conjugate_base_of CHEBI:1808 ! (4-chlorophenoxy)acetic acid [Term] id: CHEBI:28740 name: 3,4-Dihydroxymandelonitrile alt_id: CHEBI:1384 alt_id: CHEBI:19886 is_a: CHEBI:23437 ! cyanohydrin [Term] id: CHEBI:28741 name: sodium fluoride alt_id: CHEBI:26713 alt_id: CHEBI:526045 alt_id: CHEBI:9178 def: "A metal fluoride salt with a Na(+) counterion." [] synonym: "[F-].[Na+]" RELATED SMILES [ChEBI:] synonym: "FNa" RELATED FORMULA [ChEBI:] synonym: "InChI=1/FH.Na/h1H;/q;+1/p-1/fF.Na/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=PUZPDOWCWNUUKD-LMRIFGCZCH" RELATED InChIKey [ChEBI:] synonym: "Na.F" RELATED FORMULA [KEGG COMPOUND:] synonym: "NaF" RELATED [IUPAC:] synonym: "sodium fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium fluoride" EXACT [KEGG COMPOUND:] xref: ChemIDplus:7681-49-4 "CAS Registry Number" xref: KEGG COMPOUND:7681-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C08142 "KEGG COMPOUND" is_a: CHEBI:24060 ! fluoride salt relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:28743 name: alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22086 alt_id: CHEBI:9793 is_a: CHEBI:23073 ! glycopentaosylceramide is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide [Term] id: CHEBI:28744 name: 2-hydroxy-17beta-estradiol alt_id: CHEBI:1155 alt_id: CHEBI:19637 alt_id: CHEBI:42267 alt_id: CHEBI:588841 def: "A 2-hydroxy steroid that has formula C18H24O3." [] synonym: "(17beta)-estra-1,3,5(10)-triene-2,3,17-triol" RELATED [ChemIDplus:] synonym: "2-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "2-OH-E2" RELATED [ChemIDplus:] synonym: "2-OH-estradiol" RELATED [ChemIDplus:] synonym: "2-OH-Estradiol" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21" RELATED SMILES [ChEBI:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "estra-1,3,5(10)-triene-2,3,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DILDHNKDVHLEQB-XSSYPUMDBX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2219367 "Beilstein Registry Number" xref: ChemIDplus:362-05-0 "CAS Registry Number" xref: KEGG COMPOUND:362-05-0 "CAS Registry Number" xref: KEGG COMPOUND:C05301 "KEGG COMPOUND" xref: LIPID MAPS:LMST02010027 "LIPID MAPS instance" is_a: CHEBI:36857 ! 2-hydroxy steroid relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:28745 name: L-xylo-hex-3-ulonolactone alt_id: CHEBI:13068 alt_id: CHEBI:21419 alt_id: CHEBI:6337 def: "A ketoaldonolactone that has formula C6H8O6." [] synonym: "[H][C@@]1(OC(=O)[C@@H](O)C1=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJBQWWHYTVYMLO-MDZRLIFHBR" RELATED InChIKey [ChEBI:] synonym: "L-xylo-hex-3-ulono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylo-Hex-3-ulono-1,4-lactone" RELATED [KEGG COMPOUND:] synonym: "L-xylo-Hexulonolactone" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03289 "KEGG COMPOUND" is_a: CHEBI:37427 ! ketoaldonolactone [Term] id: CHEBI:28747 name: picolinic acid alt_id: CHEBI:216107 alt_id: CHEBI:26128 alt_id: CHEBI:47159 alt_id: CHEBI:8201 def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." [] synonym: "2-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "2-Pyridinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-picolinic acid" RELATED [ChEBI:] synonym: "alpha-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIOXPEMLGUPBBT-FZOZFQFYCH" RELATED InChIKey [ChEBI:] synonym: "o-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "Picolinic acid" EXACT [KEGG COMPOUND:] synonym: "pyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PYRIDINE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] xref: Beilstein:109595 "Beilstein Registry Number" xref: ChemIDplus:98-98-6 "CAS Registry Number" xref: Gmelin:3318 "Gmelin Registry Number" xref: KEGG COMPOUND:98-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C10164 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-98-6 "CAS Registry Number" xref: PDBeChem:6PC "PDBeChem" is_a: CHEBI:26420 ! pyridinemonocarboxylic acid relationship: is_conjugate_acid_of CHEBI:38184 ! picolinate [Term] id: CHEBI:28748 name: doxorubicin alt_id: CHEBI:178759 alt_id: CHEBI:22270 alt_id: CHEBI:2496 alt_id: CHEBI:42031 def: "A deoxy hexoside that has formula C27H29NO11." [] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI:] synonym: "(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione" RELATED [ChemIDplus:] synonym: "14-hydroxydaunomycin" RELATED [ChemIDplus:] synonym: "14-hydroxydaunorubicine" RELATED [ChemIDplus:] synonym: "Adriamycin" RELATED [KEGG COMPOUND:] synonym: "C27H29NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "doxorubicin" RELATED INN [ChemIDplus:] synonym: "Doxorubicin" EXACT [KEGG COMPOUND:] synonym: "DOXORUBICIN" EXACT [PDBeChem:] synonym: "doxorubicine" RELATED INN [ChemIDplus:] synonym: "doxorubicinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOJJSUZBOXZQNB-TZSSRYMLBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23214-92-8 "CAS Registry Number" xref: KEGG COMPOUND:23214-92-8 "CAS Registry Number" xref: KEGG COMPOUND:C01661 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13050001 "LIPID MAPS instance" xref: PDBeChem:DM2 "PDBeChem" is_a: CHEBI:35315 ! deoxy hexoside is_a: CHEBI:36141 ! quinone is_a: CHEBI:48120 ! anthracycline relationship: has_parent_hydride CHEBI:32600 ! tetracene [Term] id: CHEBI:28749 name: aryl beta-D-glucoside alt_id: CHEBI:13824 alt_id: CHEBI:22641 alt_id: CHEBI:2858 synonym: "an aryl beta-D-glucoside" RELATED [UniProt:] synonym: "aryl beta-D-glucoside" EXACT [ChEBI:] synonym: "Aryl beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "aryl beta-D-glucosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C03097 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:33658 ! arene [Term] id: CHEBI:28750 name: 17alpha-hydroxypregnenolone alt_id: CHEBI:19172 alt_id: CHEBI:529096 alt_id: CHEBI:789 def: "A hydroxypregnenolone that has formula C21H32O3." [] synonym: "(3beta)-3,17-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "17-hydroxypregnenolone" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "3beta,17-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pregnen-3beta,17alpha-diol-20-one" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JERGUCIJOXJXHF-TVWVXWENBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2337329 "Beilstein Registry Number" xref: ChemIDplus:387-79-1 "CAS Registry Number" xref: KEGG COMPOUND:387-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C05138 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030089 "LIPID MAPS instance" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:36730 ! hydroxypregnenolone is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:28751 name: biochanin A 7-O-beta-D-glucoside alt_id: CHEBI:22877 alt_id: CHEBI:3106 def: "A beta-D-glucoside that has formula C22H22O10." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "biochanin A 7-O-beta-D-glucoside" EXACT [IUBMB:] synonym: "Biochanin A-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C22H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFEUICHQZGNOHD-RECXWPGBBV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05376 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:17574 ! biochanin A [Term] id: CHEBI:28752 name: 3,4-Dihydroxyfluorene alt_id: CHEBI:1381 alt_id: CHEBI:19882 is_a: CHEBI:24699 ! hydroxyfluorenes [Term] id: CHEBI:28753 name: 2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone alt_id: CHEBI:1105 alt_id: CHEBI:19588 def: "A polyprenylbenzoquinone that has formula C38H56O4." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C38H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+" RELATED InChI [ChEBI:] synonym: "InChIKey=YPBJTTYNKXYYKL-HGJBZHBGBO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05805 "KEGG COMPOUND" is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:28754 name: alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-beta-D-fructosyl alpha-D-glucoside alt_id: CHEBI:10234 alt_id: CHEBI:22377 is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:28755 name: 2,4,6-trichlorophenol alt_id: CHEBI:19334 alt_id: CHEBI:225458 alt_id: CHEBI:898 def: "A trichlorophenol that has formula C6H3Cl3O." [] synonym: "1,3,5-Trichloro-2-hydroxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-TCP" RELATED [UM-BBD:] synonym: "2,4,6-trichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-Trichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LINPIYWFGCPVIE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:776729 "Beilstein Registry Number" xref: ChEBI:c0330 "UM-BBD compID" xref: ChemIDplus:88-06-2 "CAS Registry Number" xref: Gmelin:3766 "Gmelin Registry Number" xref: KEGG COMPOUND:88-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C07098 "KEGG COMPOUND" xref: NIST Chemistry WebBook:88-06-2 "CAS Registry Number" is_a: CHEBI:27102 ! trichlorophenols [Term] id: CHEBI:28756 name: Eutypine alt_id: CHEBI:24010 alt_id: CHEBI:4945 is_a: CHEBI:22698 ! benzaldehydes [Term] id: CHEBI:28757 name: fructose alt_id: CHEBI:24104 alt_id: CHEBI:24110 alt_id: CHEBI:5172 synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "Fru" RELATED [JCBN:] synonym: "Fruchtzucker" RELATED [ChEBI:] synonym: "fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose" EXACT [KEGG COMPOUND:] synonym: "Fruktose" RELATED [ChEBI:] xref: ChemIDplus:30237-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C01496 "KEGG COMPOUND" is_a: CHEBI:24973 ! ketohexose [Term] id: CHEBI:28758 name: 2',6'-Dihydroxy-4'-methoxyacetophenone alt_id: CHEBI:19222 alt_id: CHEBI:831 is_a: CHEBI:22187 ! acetophenones [Term] id: CHEBI:28759 name: 3-oxo-3-phenylpropionic acid alt_id: CHEBI:3036 def: "A 3-oxo monocarboxylic acid that has formula C9H8O3." [] synonym: "3-keto-3-phenylpropionic acid" RELATED [ChemIDplus:] synonym: "3-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoylacetic acid" RELATED [ChEBI:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXUIDZOMTRMIOE-WXRBYKJCCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2207336 "Beilstein Registry Number" xref: ChemIDplus:614-20-0 "CAS Registry Number" xref: Gmelin:2058740 "Gmelin Registry Number" xref: KEGG COMPOUND:C07114 "KEGG COMPOUND" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:22731 ! 3-oxo-3-phenylpropionate [Term] id: CHEBI:28760 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2-amino-6-(glycyl)5aminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:27197 alt_id: CHEBI:9867 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:28761 name: N-acetyl-D-galactosaminide alt_id: CHEBI:21505 alt_id: CHEBI:7113 synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:] synonym: "N-Acetyl-D-galactosaminide" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-D-galactosaminides" RELATED [ChEBI:] xref: KEGG COMPOUND:C02848 "KEGG COMPOUND" is_a: CHEBI:20954 ! D-galactosaminide is_a: CHEBI:28000 ! N-acetyl-D-hexosaminide [Term] id: CHEBI:28762 name: 1D-6-O-methyl-myo-inositol alt_id: CHEBI:20688 alt_id: CHEBI:2221 def: "A methyl myo-inositol that has formula C7H14O6." [] synonym: "(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-6-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "6-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-HYBKHIPXBQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06353 "KEGG COMPOUND" is_a: CHEBI:25270 ! methyl myo-inositols [Term] id: CHEBI:28763 name: 4,4'-dichlorodiphenylmethane alt_id: CHEBI:22892 alt_id: CHEBI:3119 def: "A chlorophenylmethane that has formula C13H10Cl2." [] synonym: "1,1'-methylenebis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-chloro-4-(4-chlorobenzyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-dichlorodiphenylmethane" EXACT [ChemIDplus:] synonym: "Bis(4'-chlorophenyl)methane" RELATED [KEGG COMPOUND:] synonym: "bis(4-chlorophenyl)methane" RELATED [ChemIDplus:] synonym: "bis(p-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "bis-(4-chlorophenyl)-methane" RELATED [NIST Chemistry WebBook:] synonym: "C13H10Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "DDM" RELATED [KEGG COMPOUND:] synonym: "di(4-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "di(p-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQGSWLJZAKVBJH-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "p,p'-dichlorodiphenylmethane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:101-76-8 "CAS Registry Number" xref: ChemIDplus:1873121 "Beilstein Registry Number" xref: Gmelin:1851655 "Gmelin Registry Number" xref: KEGG COMPOUND:101-76-8 "CAS Registry Number" xref: KEGG COMPOUND:C06641 "KEGG COMPOUND" xref: NIST Chemistry WebBook:101-76-8 "CAS Registry Number" xref: UM-BBD:c0503 "UM-BBD compID" is_a: CHEBI:23156 ! chlorophenylmethane is_a: CHEBI:36683 ! organochlorine compound relationship: has_parent_hydride CHEBI:38884 ! diphenylmethane [Term] id: CHEBI:28764 name: alpha-D-ribose 1-diphosphate alt_id: CHEBI:10268 alt_id: CHEBI:22411 def: "A D-ribose 1-diphosphate that has formula C5H12O11P2." [] synonym: "1-O-[hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "alpha-D-Ribose 1-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFCVBEAOTXDWNE-SYNPGFNYDX" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05511 "KEGG COMPOUND" is_a: CHEBI:4235 ! D-ribose 1-diphosphate relationship: has_functional_parent CHEBI:45506 ! alpha-D-ribose [Term] id: CHEBI:28765 name: phosphatidylinositol phosphate alt_id: CHEBI:26037 alt_id: CHEBI:26038 alt_id: CHEBI:8135 synonym: "phosphatidylinositol phosphates" RELATED [ChEBI:] is_a: CHEBI:28874 ! phosphatidylinositols [Term] id: CHEBI:28766 name: uroporphyrinogen I alt_id: CHEBI:27256 alt_id: CHEBI:9904 def: "An uroporphyrinogen that has formula C40H44N4O16." [] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "C40H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/f/h45,47,49,51,53,55,57,59H" RELATED InChI [ChEBI:] synonym: "InChIKey=QTTNOSKSLATGQB-XTYOSKMZCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "uro'gen I" RELATED [ChEBI:] synonym: "Uroporphyrinogen I" EXACT [KEGG COMPOUND:] xref: Beilstein:605191 "Beilstein Registry Number" xref: KEGG COMPOUND:1867-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C05766 "KEGG COMPOUND" is_a: CHEBI:27258 ! uroporphyrinogen [Term] id: CHEBI:28767 name: 2-deoxy-D-ribose 1,5-bisphosphate alt_id: CHEBI:1080 alt_id: CHEBI:19557 def: "A 2-deoxyribose bisphosphate that has formula C5H12O10P2." [] synonym: "2-deoxy-1,5-di-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-ribose 1,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-,4+,5?/m0/s1/f/h7-8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXLSZYXQQKEER-KFFUHTLFDA" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04175 "KEGG COMPOUND" is_a: CHEBI:19568 ! 2-deoxyribose bisphosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:28768 name: p-cymene alt_id: CHEBI:10624 alt_id: CHEBI:25825 alt_id: CHEBI:546335 def: "An alkylbenzene that has formula C10H14." [] synonym: "1-isopropyl-4-methylbenzene" RELATED [IUPAC:] synonym: "1-methyl-4-(1-methylethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-isopropylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-cymene" RELATED [ChemIDplus:] synonym: "4-methyl-1-(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HFPZCAJZSCWRBC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "p-cimene" RELATED [NIST Chemistry WebBook:] synonym: "p-Cymene" EXACT [KEGG COMPOUND:] synonym: "p-cymol" RELATED [NIST Chemistry WebBook:] synonym: "p-isopropyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "p-methylcumene" RELATED [NIST Chemistry WebBook:] synonym: "p-methylisopropylbenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1903377 "Beilstein Registry Number" xref: ChEBI:c0375 "UM-BBD compID" xref: ChemIDplus:99-87-6 "CAS Registry Number" xref: Gmelin:305912 "Gmelin Registry Number" xref: KEGG COMPOUND:99-87-6 "CAS Registry Number" xref: KEGG COMPOUND:C06575 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090014 "LIPID MAPS instance" xref: NIST Chemistry WebBook:99-87-6 "CAS Registry Number" is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:28769 name: benzyl (2S,3S)-2-methyl-3-hydroxybutanoate alt_id: CHEBI:22740 alt_id: CHEBI:3051 is_a: CHEBI:22748 ! benzyl 2-methyl-3-hydroxybutanoate [Term] id: CHEBI:2877 name: aspartame alt_id: CHEBI:385694 def: "A dipeptide that has formula C14H18N2O5." [] synonym: "1-methyl N-L-alpha-aspartyl-L-phenylalanate" RELATED [ChemIDplus:] synonym: "3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester" RELATED [ChemIDplus:] synonym: "3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid" RELATED [ChemIDplus:] synonym: "Asp-phe-ome" RELATED [ChemIDplus:] synonym: "aspartam" RELATED INN [WHO MedNet:] synonym: "Aspartame" EXACT [KEGG COMPOUND:] synonym: "aspartame" RELATED INN [UniProt:] synonym: "aspartamo" RELATED INN [WHO MedNet:] synonym: "aspartamum" RELATED INN [WHO MedNet:] synonym: "Aspartylphenylalanine methyl ester" RELATED [ChemIDplus:] synonym: "C14H18N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1/f/h16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAOZJIPTCAWIRG-VFIKCTIADG" RELATED InChIKey [ChEBI:] synonym: "L-Aspartyl-L-phenylalanine methyl ester" RELATED [ChemIDplus:] synonym: "methyl L-alpha-aspartyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2223850 "Beilstein Registry Number" xref: ChemIDplus:22839-47-0 "CAS Registry Number" xref: DrugBank:DB00168 "DrugBank" xref: KEGG COMPOUND:C11045 "KEGG COMPOUND" xref: KEGG DRUG:D02381 "KEGG DRUG" is_a: CHEBI:46761 ! dipeptide relationship: has_role CHEBI:50505 ! sweetening agent [Term] id: CHEBI:28770 name: norlaudanosoline alt_id: CHEBI:123157 alt_id: CHEBI:18715 alt_id: CHEBI:362 def: "An isoquinolinol that has formula C16H17NO4." [] synonym: "(R,S)-Norlaudanosoline" RELATED [KEGG COMPOUND:] synonym: "1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABXZOXDTHTTZJW-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Norlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "Tetrahydropapaveroline" RELATED [KEGG COMPOUND:] xref: Beilstein:313061 "Beilstein Registry Number" xref: ChemIDplus:4747-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C06350 "KEGG COMPOUND" is_a: CHEBI:22750 ! benzylisoquinoline alkaloid is_a: CHEBI:24923 ! isoquinolinol is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline [Term] id: CHEBI:28771 name: alpha-licanic acid alt_id: CHEBI:10297 alt_id: CHEBI:22461 def: "A 4-oxo monocarboxylic acid that has formula C18H28O3." [] synonym: "(9Z,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "4-Oxo-9,11,13-octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Licanic acid" EXACT [KEGG COMPOUND:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C\\C=C\\C=C/CCCCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=DTRGDWOPRCXRET-LIGXHIDLDC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:623-99-4 "CAS Registry Number" xref: KEGG COMPOUND:623-99-4 "CAS Registry Number" xref: KEGG COMPOUND:C08319 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060175 "LIPID MAPS instance" is_a: CHEBI:35950 ! 4-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:10275 ! alpha-eleostearic acid [Term] id: CHEBI:28772 name: alpha-L-arabinofuranose alt_id: CHEBI:10288 alt_id: CHEBI:22419 alt_id: CHEBI:40628 def: "A L-arabinofuranose that has formula C5H10O5." [] synonym: "alpha-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-L-ARABINOFURANOSE" EXACT [PDBeChem:] synonym: "alpha-L-Arabinose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-QMKXCQHVBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1904883 "Beilstein Registry Number" xref: KEGG COMPOUND:C02604 "KEGG COMPOUND" xref: PDBeChem:AHR "PDBeChem" is_a: CHEBI:6178 ! L-arabinofuranose [Term] id: CHEBI:28773 name: 4-hydroxyphenylacetyl-CoA alt_id: CHEBI:1876 alt_id: CHEBI:20421 def: "A phenylacetyl-CoA that has formula C29H42N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GPCAQTOAAYEBGJ-LYAJHCIPDA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05338 "KEGG COMPOUND" is_a: CHEBI:25981 ! phenylacetyl-CoAs relationship: has_functional_parent CHEBI:15537 ! phenylacetyl-CoA relationship: has_functional_parent CHEBI:18101 ! 4-hydroxyphenylacetic acid [Term] id: CHEBI:28774 name: 3,3',5'-triiodothyronine alt_id: CHEBI:1365 alt_id: CHEBI:19863 alt_id: CHEBI:363783 def: "An iodothyronine that has formula C15H12I3NO4." [] synonym: "3,3',5'-triiodothyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',5'-Triiodothyronine" EXACT [KEGG COMPOUND:] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine" RELATED [IUPAC:] synonym: "C15H12I3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=HZCBWYNLGPIQRK-PKSOQXRJCA" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine" RELATED [IUPAC:] synonym: "Reverse triiodothyronine" RELATED [ChemIDplus:] synonym: "Triiodothyronine, reverse" RELATED [KEGG COMPOUND:] xref: Beilstein:2823534 "Beilstein Registry Number" xref: ChemIDplus:5817-39-0 "CAS Registry Number" xref: KEGG COMPOUND:5817-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C07639 "KEGG COMPOUND" is_a: CHEBI:24864 ! iodothyronine [Term] id: CHEBI:28775 name: hesperidin alt_id: CHEBI:24530 alt_id: CHEBI:542830 alt_id: CHEBI:545775 alt_id: CHEBI:552971 alt_id: CHEBI:562620 alt_id: CHEBI:5682 alt_id: CHEBI:588735 def: "A rutinoside that has formula C28H34O15." [] synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(--)-hesperidin" RELATED [ChemIDplus:] synonym: "C28H34O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cirantin" RELATED [ChemIDplus:] synonym: "Ciratin" RELATED [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:] synonym: "Hesperetin 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Hesperidin" EXACT [KEGG COMPOUND:] synonym: "Hesperidoside" RELATED [ChemIDplus:] synonym: "InChI=1/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QUQPHWDTPGMPEX-QJBIFVCTBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:75140 "Beilstein Registry Number" xref: ChemIDplus:520-26-3 "CAS Registry Number" xref: KEGG COMPOUND:520-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C09755 "KEGG COMPOUND" is_a: CHEBI:26587 ! rutinoside relationship: has_functional_parent CHEBI:28230 ! hesperetin relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:28776 name: gamma-Glutamyl-Se-methylselenocysteine alt_id: CHEBI:10563 alt_id: CHEBI:24191 is_a: CHEBI:24323 ! glutamyl-L-amino acid [Term] id: CHEBI:28777 name: liquiritigenin alt_id: CHEBI:25065 alt_id: CHEBI:6501 def: "A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions." [] synonym: "(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4',7-Dihydroxyflavanone" RELATED [ChemIDplus:] synonym: "7,4'-Dihydroxyflavanone" RELATED [KEGG COMPOUND:] synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FURUXTVZLHCCNA-AWEZNQCLBC" RELATED InChIKey [ChEBI:] synonym: "Liquiritigenin" EXACT [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1" RELATED SMILES [ChEBI:] xref: Beilstein:3593780 "Beilstein Registry Number" xref: ChEBI:LMPK12140061 "LIPID MAPS instance" xref: ChemIDplus:578-86-9 "CAS Registry Number" xref: KEGG COMPOUND:578-86-9 "CAS Registry Number" xref: KEGG COMPOUND:C09762 "KEGG COMPOUND" is_a: CHEBI:38749 ! dihydroxyflavanone [Term] id: CHEBI:28778 name: alpha-D-glucosyl \{alpha-D-glucosyl-(1->4)}n-alpha-D-glucopyranoside alt_id: CHEBI:19020 alt_id: CHEBI:690 is_a: CHEBI:22385 ! alpha-D-glucan [Term] id: CHEBI:28779 name: 1-formylindan-2-one alt_id: CHEBI:19041 alt_id: CHEBI:624 def: "A formylindanone that has formula C10H8O2." [] synonym: "1-Formyl-2-indanone" RELATED [KEGG COMPOUND:] synonym: "2-oxo-2,3-dihydro-1H-indene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxoindane-1-carbaldehyde" RELATED [IUPAC:] synonym: "[H]C(=O)C1C(=O)Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TTZVRMUMCHLXAS-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:6135946 "Beilstein Registry Number" xref: KEGG COMPOUND:C07726 "KEGG COMPOUND" xref: UM-BBD:c0401 "UM-BBD compID" is_a: CHEBI:24094 ! formylindanone relationship: has_functional_parent CHEBI:27930 ! indan-2-one [Term] id: CHEBI:28780 name: atherospermidine alt_id: CHEBI:22670 alt_id: CHEBI:2907 def: "An isoquinoline alkaloid that has formula C18H11NO4." [] synonym: "4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-one" RELATED [ChemIDplus:] synonym: "4-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methoxy-8H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one" RELATED [ChemIDplus:] synonym: "Atherospermidine" EXACT [KEGG COMPOUND:] synonym: "C18H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2OCOc2c2-c3ccccc3C(=O)c3nccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFFNDBAEOHIDY-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:318697 "Beilstein Registry Number" xref: ChemIDplus:3912-57-0 "CAS Registry Number" xref: KEGG COMPOUND:3912-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C09347 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:28781 name: 1-S-hexadecyl-2-O-[hexadecyl(hydroxy)phosphoryl]-1-thio-sn-glycero-3-phosphocholine alt_id: CHEBI:19045 alt_id: CHEBI:628 def: "A 1-thio-sn-glycero-3-phosphocholine compound having 1-S-hexadecyl- and 2-O-hexadecylphosphono substituents." [] synonym: "(7S)-7-[(hexadecylsulfanyl)methyl]-4,9-dihydroxy-N,N,N-trimethyl-3,5,8-trioxa-4,9-diphosphapentacosan-1-aminium 4,9-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C40H86NO7P2S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p+1/t40-/m0/s1/fC40H86NO7P2S/h42,44H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCQVOLQSLKQHW-PSPDAWBUDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04862 "KEGG COMPOUND" is_a: CHEBI:36701 ! 1-thio-sn-glycero-3-phosphocholine [Term] id: CHEBI:28782 name: gentianose alt_id: CHEBI:10372 alt_id: CHEBI:22765 def: "A trisaccharide that has formula C18H32O16." [] synonym: "beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "beta-D-Glcp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gentianose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUPFEKGTMRGPLJ-WSCXOGSTBP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:25954-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C08239 "KEGG COMPOUND" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:28783 name: zinc protoporphyrin alt_id: CHEBI:10114 alt_id: CHEBI:27366 def: "A metalloprotoporphyrin that has formula C34H32N4O4Zn." [] synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)zinc(II)" RELATED [JCBN:] synonym: "(protoporphyrinato)zinc(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Zn(ppIX)]" RELATED [IUPAC:] synonym: "C34H32N4O4Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Zn]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Zn/h39,41H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FUTVBRXUIKZACV-MBRZPYNKDJ" RELATED InChIKey [ChEBI:] synonym: "PROTOPORPHYRIN IX CONTAINING ZN" RELATED [PDBeChem:] synonym: "Zinc protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "Zinc protoporphyrin-9" RELATED [KEGG COMPOUND:] synonym: "Zn(ppIX)" RELATED [ChEBI:] xref: Beilstein:4932319 "Beilstein Registry Number" xref: Beilstein:8184206 "Beilstein Registry Number" xref: ChemIDplus:15442-64-5 "CAS Registry Number" xref: Gmelin:403138 "Gmelin Registry Number" xref: KEGG COMPOUND:15442-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C03184 "KEGG COMPOUND" xref: PDBeChem:ZNH "PDBeChem" is_a: CHEBI:36158 ! metalloprotoporphyrin is_a: CHEBI:51216 ! zinc porphyrin [Term] id: CHEBI:28784 name: primeverose alt_id: CHEBI:20687 alt_id: CHEBI:2224 def: "A glycosylglucose that has formula C11H20O10." [] synonym: "6-O-beta-D-xylopyranosyl-D-glucose" RELATED [JCBN:] synonym: "6-O-beta-D-Xylopyranosyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "beta-D-xylopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Xylp-(1->6)-D-Glc" RELATED [JCBN:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOPPYWGGTZVUFP-DLWPFLMGBV" RELATED InChIKey [ChEBI:] synonym: "Primeverose" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:26531-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C08245 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:28785 name: (+)-ureidoglycolic acid alt_id: CHEBI:18457 alt_id: CHEBI:50 def: "An ureidoglycolic acid that has formula C3H6N2O4." [] synonym: "(+)-ureidoglycolate" RELATED [ChEBI:] synonym: "(+)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "(2R)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m1/s1/f/h5,7H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-UJMVRLGPDE" RELATED InChIKey [ChEBI:] synonym: "NC(=O)N[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:103192-53-6 "CAS Registry Number" xref: KEGG COMPOUND:C02766 "KEGG COMPOUND" is_a: CHEBI:49050 ! ureidoglycolic acid relationship: is_enantiomer_of CHEBI:15412 ! (-)-ureidoglycolic acid [Term] id: CHEBI:28786 name: paraquat dichloride alt_id: CHEBI:25856 alt_id: CHEBI:596901 alt_id: CHEBI:6861 def: "An organic chloride salt that has formula C12H14N2.2Cl." [] synonym: "1,1'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [KEGG COMPOUND:] synonym: "1,1'-Dimethyl-4,4'-dipyridylium dichloride" RELATED [ChemIDplus:] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dimethyldipyridyl dichloride" RELATED [ChemIDplus:] synonym: "[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "C12H14N2.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2/fC12H14N2.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIKAKWIAUPDISJ-KJCQWQQDCP" RELATED InChIKey [ChEBI:] synonym: "Methyl viologen" RELATED [KEGG COMPOUND:] synonym: "Methyl viologen dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Dimethyl-4,4'-bipyridylium dichloride" RELATED [ChEBI:] synonym: "Paraquat dichloride" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1910-42-5 "CAS Registry Number" xref: KEGG COMPOUND:1910-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C00225 "KEGG COMPOUND" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:34905 ! paraquat relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:26088 ! photosystem-I inhibitor [Term] id: CHEBI:28787 name: nitroglycerin alt_id: CHEBI:137493 alt_id: CHEBI:25559 alt_id: CHEBI:7595 def: "A nitrate ester that has formula C3H5N3O9." [] synonym: "1,2,3-propanetrioltrinitrate" RELATED [UM-BBD:] synonym: "1,2,3-propanetriyl nitrate" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-trinitrooxypropane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5N3O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "glycerin trinitrate" RELATED [NIST Chemistry WebBook:] synonym: "glycerol trinitrate" RELATED [NIST Chemistry WebBook:] synonym: "glycerol, nitric acid triester" RELATED [NIST Chemistry WebBook:] synonym: "Glyceryl trinitrate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SNIOPGDIGTZGOP-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Minitran" RELATED BRAND_NAME [DrugBank:] synonym: "Natispray" RELATED BRAND_NAME [DrugBank:] synonym: "NG" RELATED [NIST Chemistry WebBook:] synonym: "Nitro-Dur" RELATED BRAND_NAME [DrugBank:] synonym: "Nitroglycerin" EXACT [KEGG COMPOUND:] synonym: "nitroglycerine" RELATED [NIST Chemistry WebBook:] synonym: "nitroglycerol" RELATED [NIST Chemistry WebBook:] synonym: "Nitrolingual" RELATED BRAND_NAME [DrugBank:] synonym: "Nitromist" RELATED BRAND_NAME [ChEBI:] synonym: "Nitrostat" RELATED [DrugBank:] synonym: "O=N(=O)OCC(CON(=O)=O)ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "propane-1,2,3-triyl trinitrate" RELATED [IUPAC:] synonym: "Rectogesic" RELATED BRAND_NAME [DrugBank:] synonym: "Transderm Nitro" RELATED BRAND_NAME [DrugBank:] synonym: "trinitroglycerin" RELATED [UM-BBD:] synonym: "trinitroglycerol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1802063 "Beilstein Registry Number" xref: ChEBI:c0061 "UM-BBD compID" xref: ChemIDplus:55-63-0 "CAS Registry Number" xref: DrugBank:DB00727 "DrugBank" xref: Gmelin:165859 "Gmelin Registry Number" xref: KEGG COMPOUND:55-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C07455 "KEGG COMPOUND" xref: KEGG DRUG:D00515 "KEGG DRUG" xref: NIST Chemistry WebBook:55-63-0 "CAS Registry Number" is_a: CHEBI:51080 ! nitrate ester relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50566 ! nitric oxide donor [Term] id: CHEBI:28788 name: quinoline-3,4-diol alt_id: CHEBI:15005 alt_id: CHEBI:26503 alt_id: CHEBI:8728 def: "A dihydroxyquinoline that has formula C9H7NO2." [] synonym: "3,4-Dihydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydroxyquinoline" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTNYVRPYQQOMJ-XWKXFZRBCR" RELATED InChIKey [ChEBI:] synonym: "Oc1cnc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "quinoline-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinoline-3,4-diol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06330 "KEGG COMPOUND" is_a: CHEBI:26507 ! dihydroxyquinoline relationship: is_tautomer_of CHEBI:16569 ! 3-hydroxyquinolin-4(1H)-one [Term] id: CHEBI:28789 name: L-glucitol alt_id: CHEBI:21394 alt_id: CHEBI:6223 def: "A glucitol that has formula C6H14O6." [] synonym: "(2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-gulitol" RELATED [ChEBI:] synonym: "D-Gulitol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-FSIIMWSLBL" RELATED InChIKey [ChEBI:] synonym: "L-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glucitol" EXACT [ChEBI:] synonym: "L-Glucitol" EXACT [KEGG COMPOUND:] synonym: "L-sorbitol" RELATED [ChEBI:] synonym: "L-Sorbitol" RELATED [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721906 "Beilstein Registry Number" xref: ChemIDplus:6706-59-8 "CAS Registry Number" xref: Gmelin:648560 "Gmelin Registry Number" xref: KEGG COMPOUND:6706-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C01722 "KEGG COMPOUND" is_a: CHEBI:30911 ! glucitol relationship: is_enantiomer_of CHEBI:17924 ! D-glucitol [Term] id: CHEBI:28790 name: serotonin alt_id: CHEBI:102214 alt_id: CHEBI:1420 alt_id: CHEBI:26652 alt_id: CHEBI:49894 def: "A primary amine that has formula C10H12N2O." [] synonym: "3-(2-aminoethyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-Aminoethyl)-1H-indol-5-ol" RELATED [KEGG COMPOUND:] synonym: "5-HT" RELATED [IUPHAR:] synonym: "5-Hydroxytryptamine" RELATED [KEGG COMPOUND:] synonym: "C10H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Enteramine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZAYGJVTTNCVMB-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "NCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "Serotonin" EXACT [KEGG COMPOUND:] synonym: "SEROTONIN" EXACT [PDBeChem:] synonym: "serotonine" RELATED [ChEBI:] synonym: "thrombocytin" RELATED [ChemIDplus:] synonym: "thrombotonin" RELATED [ChemIDplus:] xref: Beilstein:143524 "Beilstein Registry Number" xref: ChemIDplus:50-67-9 "CAS Registry Number" xref: Gmelin:1861995 "Gmelin Registry Number" xref: KEGG COMPOUND:50-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C00780 "KEGG COMPOUND" xref: PDBeChem:SRO "PDBeChem" is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:32877 ! primary amine relationship: has_functional_parent CHEBI:16765 ! tryptamine relationship: has_role CHEBI:25512 ! neurotransmitter [Term] id: CHEBI:28791 name: isoglutamic acid alt_id: CHEBI:24896 alt_id: CHEBI:6018 def: "A 1,5-dicarboxylic acid compound having a 3-amino substituent." [] synonym: "3-Aminoglutarate" RELATED [ChemIDplus:] synonym: "3-Aminoglutaric acid" RELATED [ChemIDplus:] synonym: "3-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminopentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Aminoglutaric acid" RELATED [ChemIDplus:] synonym: "beta-Glutamic acid" RELATED [ChemIDplus:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=BBJIPMIXTXKYLZ-AUDIXQRPCA" RELATED InChIKey [ChEBI:] synonym: "Isoglutamate" RELATED [KEGG COMPOUND:] synonym: "Isoglutamic acid" EXACT [KEGG COMPOUND:] synonym: "NC(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1765430 "Beilstein Registry Number" xref: ChemIDplus:1948-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C05574 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:17859 ! glutaric acid [Term] id: CHEBI:28792 name: erucic acid alt_id: CHEBI:23275 alt_id: CHEBI:4836 def: "A docosenoic acid that has formula C22H42O2." [] synonym: "(13Z)-13-docosenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(13Z)-docos-13-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13Z)-Docosenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-13-docosenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-docos-13-enoic acid" RELATED [ChemIDplus:] synonym: "13-cis-docosenoic acid" RELATED [ChemIDplus:] synonym: "C22H42O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-13-Docosenoic acid" RELATED [KEGG COMPOUND:] synonym: "cis-Delta(13)-docosenoic acid" RELATED [ChEBI:] synonym: "Erucasaeure" RELATED [ChEBI:] synonym: "Erucic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=DPUOLQHDNGRHBS-QXGAHKPADI" RELATED InChIKey [ChEBI:] xref: Beilstein:1728049 "Beilstein Registry Number" xref: ChemIDplus:112-86-7 "CAS Registry Number" xref: Gmelin:177365 "Gmelin Registry Number" xref: KEGG COMPOUND:112-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C08316 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030089 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-86-7 "CAS Registry Number" is_a: CHEBI:36031 ! docosenoic acid relationship: is_conjugate_acid_of CHEBI:32393 ! erucate [Term] id: CHEBI:28793 name: beta-D-glucan alt_id: CHEBI:10394 alt_id: CHEBI:22793 synonym: "beta-D-Glucan" EXACT [KEGG COMPOUND:] synonym: "beta-D-glucans" RELATED [ChEBI:] synonym: "beta-Glucan" RELATED [KEGG COMPOUND:] synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9041-22-9 "CAS Registry Number" xref: KEGG COMPOUND:9041-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C00551 "KEGG COMPOUND" is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:28794 name: coumarin alt_id: CHEBI:101256 alt_id: CHEBI:23402 alt_id: CHEBI:3906 alt_id: CHEBI:41552 def: "A member of the coumarins that has formula C9H6O2." [] synonym: "1,2-Benzopyrone" RELATED [KEGG COMPOUND:] synonym: "2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone" RELATED [KEGG COMPOUND:] synonym: "2H-1-Benzopyran-2-one" RELATED [KEGG COMPOUND:] synonym: "2H-benzo[b]pyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Benzo-2-pyrone" RELATED [KEGG COMPOUND:] synonym: "Benzo-a-pyrone" RELATED [KEGG COMPOUND:] synonym: "C9H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-o-Coumarinic acid lactone" RELATED [KEGG COMPOUND:] synonym: "Coumarine" RELATED [KEGG COMPOUND:] synonym: "Coumarinic anhydride" RELATED [KEGG COMPOUND:] synonym: "Cumarin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "o-hydroxycinnamic acid delta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "o-Hydroxycinnamic acid lactone" RELATED [KEGG COMPOUND:] synonym: "O=c1ccc2ccccc2o1" RELATED SMILES [ChEBI:] synonym: "Rattex" RELATED [KEGG COMPOUND:] synonym: "Tonka bean camphor" RELATED [KEGG COMPOUND:] xref: Beilstein:383644 "Beilstein Registry Number" xref: ChemIDplus:91-64-5 "CAS Registry Number" xref: CiteXplore:8735869 "PubMed citation" xref: Gmelin:165222 "Gmelin Registry Number" xref: KEGG COMPOUND:91-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C05851 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-64-5 "CAS Registry Number" is_a: CHEBI:23403 ! coumarins [Term] id: CHEBI:28795 name: m-toluate alt_id: CHEBI:20204 alt_id: CHEBI:20205 def: "A toluate that has formula C8H7O2." [] synonym: "3-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-toluate" RELATED [ChEBI:] synonym: "beta-bethylbenzoate" RELATED [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPSDUZXPYCFOSQ-CAGLWTAICJ" RELATED InChIKey [ChEBI:] synonym: "m-Methylbenzoate" RELATED [KEGG COMPOUND:] synonym: "m-Methylbenzoate" RELATED [UM-BBD:] xref: Beilstein:3904551 "Beilstein Registry Number" xref: ChEBI:c0243 "UM-BBD compID" xref: ChEBI:C07211 "KEGG COMPOUND" is_a: CHEBI:27021 ! toluate relationship: is_conjugate_base_of CHEBI:10589 ! m-toluic acid [Term] id: CHEBI:28796 name: fructan alt_id: CHEBI:24101 alt_id: CHEBI:6434 def: "Polysaccharides composed of fructose residues." [] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "fructan" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructan" EXACT [KEGG COMPOUND:] synonym: "fructans" RELATED [ChEBI:] synonym: "Levan" RELATED [KEGG COMPOUND:] synonym: "polyfructose" RELATED [ChemIDplus:] xref: ChemIDplus:9013-95-0 "CAS Registry Number" xref: KEGG COMPOUND:9013-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C01355 "KEGG COMPOUND" is_a: CHEBI:37164 ! homopolysaccharide [Term] id: CHEBI:28797 name: D-alpha-aminobutyric acid alt_id: CHEBI:20888 alt_id: CHEBI:40463 alt_id: CHEBI:4079 def: "An alpha-aminobutyric acid that has formula C4H9NO2." [] synonym: "(2R)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "ALPHA-AMINOBUTYRIC ACID" RELATED [PDBeChem:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-(-)-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "D-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminobuttersaeure" RELATED [ChEBI:] synonym: "D-2-Aminobutyrate" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-BOGZQWFHDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1720934 "Beilstein Registry Number" xref: ChemIDplus:2623-91-8 "CAS Registry Number" xref: Gmelin:984641 "Gmelin Registry Number" xref: KEGG COMPOUND:2623-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C02261 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01100043 "LIPID MAPS instance" xref: PDBeChem:ABA_LFOH "PDBeChem" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:35621 ! alpha-aminobutyric acid relationship: is_enantiomer_of CHEBI:35619 ! L-alpha-aminobutyric acid [Term] id: CHEBI:287979 name: 2-iodobenzoic acid def: "An iodobenzoic acid with a single iodo substituent placed at the 2-position." [] synonym: "2-iodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5IO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJNZAXGUTKBIHP-BGGKNDAXCP" RELATED InChIKey [ChEBI:] synonym: "o-Iodobenzoic acid" RELATED [ChemIDplus:] synonym: "OC(=O)c1ccccc1I" RELATED SMILES [ChEBI:] xref: Beilstein:1861406 "Beilstein Registry Number" xref: ChemIDplus:88-67-5 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:165213 "Gmelin Registry Number" xref: NIST Chemistry WebBook:88-67-5 "CAS Registry Number" is_a: CHEBI:59121 ! iodobenzoic acid relationship: is_conjugate_acid_of CHEBI:59122 ! 2-iodobenzoate [Term] id: CHEBI:28798 name: rubber particle alt_id: CHEBI:26584 alt_id: CHEBI:8905 is_a: CHEBI:16460 ! polyprenol phosphate [Term] id: CHEBI:28799 name: quinoline-4,6-diol alt_id: CHEBI:1755 alt_id: CHEBI:26504 def: "Quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine." [] synonym: "4,6-Dihydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "6-hydroxy-1H-quinolin-4-one" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFALURCRIGINGT-XWKXFZRBCU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2nccc(O)c2c1" RELATED SMILES [ChEBI:] synonym: "quinoline-4,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinoline-4,6-diol" EXACT [KEGG COMPOUND:] xref: Beilstein:124068 "Beilstein Registry Number" xref: KEGG COMPOUND:C05639 "KEGG COMPOUND" is_a: CHEBI:26507 ! dihydroxyquinoline is_a: CHEBI:50942 ! heterocyclic natural product [Term] id: CHEBI:28800 name: N-acetylgalactosamine alt_id: CHEBI:21600 alt_id: CHEBI:7201 synonym: "2-acetamido-2-deoxygalactose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2-deoxygalactose" RELATED [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "GalNAc" RELATED [KEGG COMPOUND:] synonym: "N-Acetylchondrosamine" RELATED [KEGG COMPOUND:] synonym: "N-Acetylgalactosamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1811-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C01074 "KEGG COMPOUND" is_a: CHEBI:21601 ! N-acetyl-hexosamine is_a: CHEBI:21655 ! N-acylgalactosamine [Term] id: CHEBI:28801 name: stearolic acid alt_id: CHEBI:20840 alt_id: CHEBI:584074 alt_id: CHEBI:9255 def: "An octadecynoic acid that has formula C18H32O2." [] synonym: "9-octadecynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "9-Stearolic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Delta(9)-octadecynoic acid" RELATED [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGTIBVZDHOMOKC-LILDFLRNCN" RELATED InChIKey [ChEBI:] synonym: "octadec-9-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Stearolic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:1786634 "Beilstein Registry Number" xref: ChemIDplus:506-24-1 "CAS Registry Number" xref: KEGG COMPOUND:506-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C08459 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030455 "LIPID MAPS instance" xref: NIST Chemistry WebBook:506-24-1 "CAS Registry Number" is_a: CHEBI:25380 ! acetylenic fatty acid is_a: CHEBI:36034 ! octadecynoic acid [Term] id: CHEBI:28802 name: flavonols alt_id: CHEBI:13639 alt_id: CHEBI:24052 def: "Flavonol and its substitution derivatives." [] synonym: "C15H5O3R5" RELATED FORMULA [ChEBI:] synonym: "Oc1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1" RELATED SMILES [ChEBI:] is_a: CHEBI:47916 ! flavonoid relationship: is_conjugate_acid_of CHEBI:58588 ! flavonol(1-) [Term] id: CHEBI:28803 name: pyridoxine 5'-phosphate alt_id: CHEBI:26430 alt_id: CHEBI:45202 alt_id: CHEBI:8672 def: "A vitamin B6 phosphate that has formula C8H12NO6P." [] synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(O)=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHOMFKWHIQZTHY-BAINRFMOCX" RELATED InChIKey [ChEBI:] synonym: "pyridoxine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "Pyridoxine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Pyridoxine 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxine phosphate" RELATED [KEGG COMPOUND:] synonym: "PYRIDOXINE-5'-PHOSPHATE" RELATED [PDBeChem:] synonym: "pyridoxol 5-phosphate" RELATED [ChemIDplus:] synonym: "pyridoxyl-5-phosphate" RELATED [ChemIDplus:] xref: Beilstein:233737 "Beilstein Registry Number" xref: KEGG COMPOUND:447-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C00627 "KEGG COMPOUND" xref: PDBeChem:PXP "PDBeChem" is_a: CHEBI:36970 ! vitamin B6 phosphate relationship: has_functional_parent CHEBI:16709 ! pyridoxine relationship: is_conjugate_acid_of CHEBI:58589 ! pyridoxine 5'-phosphate(2-) [Term] id: CHEBI:28804 name: D-2-aminopentanoic acid alt_id: CHEBI:20890 alt_id: CHEBI:4217 def: "A 2-aminopentanoic acid that has formula C5H11NO2." [] synonym: "(2R)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "D-2-Aminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Ape" RELATED [JCBN:] synonym: "D-Norvaline" RELATED [KEGG COMPOUND:] synonym: "D-Nva" RELATED [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNDPXSYFESPGGJ-HWFVJUDGDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2013-12-9 "CAS Registry Number" xref: KEGG COMPOUND:498-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C01799 "KEGG COMPOUND" is_a: CHEBI:19475 ! 2-aminopentanoic acid [Term] id: CHEBI:28805 name: cis-1,2-dichloroethene alt_id: CHEBI:10455 alt_id: CHEBI:18623 def: "A 1,2-dichloroethene that has formula C2H2Cl2." [] synonym: "(Z)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-1,2-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1,2-Dichloroethene" EXACT [KEGG COMPOUND:] synonym: "cis-1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "cis-Acetylene dichloride" RELATED [KEGG COMPOUND:] synonym: "cis-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "Cl\\C=C/Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUSEUYYWQURPO-UPHRSURJBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1071208 "Beilstein Registry Number" xref: ChemIDplus:156-59-2 "CAS Registry Number" xref: Gmelin:122694 "Gmelin Registry Number" xref: KEGG COMPOUND:156-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C06792 "KEGG COMPOUND" xref: NIST Chemistry WebBook:156-59-2 "CAS Registry Number" xref: UM-BBD:c0357 "UM-BBD compID" is_a: CHEBI:18882 ! 1,2-dichloroethene [Term] id: CHEBI:28806 name: 2'-deoxy-5'-inosinic acid alt_id: CHEBI:19250 alt_id: CHEBI:41998 alt_id: CHEBI:44500 alt_id: CHEBI:837 def: "A deoxyinosine phosphate that has formula C10H15N4O7P." [] synonym: "2'-deoxy-5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyinosine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "2'-Deoxyinosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC:] synonym: "[(2R,3S,4R,5R)-3-hydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyinosine monophosphate" RELATED [ChemIDplus:] synonym: "dIMP" RELATED [KEGG COMPOUND:] synonym: "Hypoxanthine deoxyriboside" RELATED [ChemIDplus:] synonym: "InChI=1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h12,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=PHNGFPPXDJJADG-HZZUNUDTDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:3393-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C06196 "KEGG COMPOUND" is_a: CHEBI:23630 ! deoxyinosine phosphate is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate relationship: has_functional_parent CHEBI:17202 ! IMP [Term] id: CHEBI:28807 name: 2'-deoxyinosine-5'-triphosphate alt_id: CHEBI:10499 alt_id: CHEBI:19251 def: "A deoxyinosine phosphate compound having a triphosphate group at the 5'-position." [] synonym: "2'-deoxyinosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyinosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyinosine-5'-triphosphate" EXACT [KEGG COMPOUND:] synonym: "C10H15N4O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "dITP" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h12,17-18,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJPAQSLHAGEBL-DSLMCSEZDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:7401361 "Beilstein Registry Number" xref: KEGG COMPOUND:C01345 "KEGG COMPOUND" is_a: CHEBI:23630 ! deoxyinosine phosphate is_a: CHEBI:37042 ! purine 2'-deoxyribonucleoside 5'-triphosphate [Term] id: CHEBI:28808 name: mannan alt_id: CHEBI:25159 alt_id: CHEBI:6684 synonym: "mannan" EXACT IUPAC_NAME [IUPAC:] synonym: "Mannan" EXACT [KEGG COMPOUND:] synonym: "mannans" RELATED [ChEBI:] synonym: "Mannoglycan" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:52002-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C00464 "KEGG COMPOUND" is_a: CHEBI:37164 ! homopolysaccharide [Term] id: CHEBI:28809 name: (1S,2S)-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:159 def: "A trans-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." [] synonym: "(1S,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S)-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(1S,2S)-1,2-dihydroxy-1,2-dihydronaphthalene" RELATED [ChEBI:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-UWVGGRQHBF" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=Cc2ccccc2[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1909467 "Beilstein Registry Number" xref: KEGG COMPOUND:C04514 "KEGG COMPOUND" is_a: CHEBI:27039 ! trans-1,2-dihydronaphthalene-1,2-diol relationship: is_enantiomer_of CHEBI:38140 ! (1R,2R)-1,2-dihydronaphthalene-1,2-diol [Term] id: CHEBI:28810 name: cholest-5-ene alt_id: CHEBI:2045 alt_id: CHEBI:207278 alt_id: CHEBI:23174 alt_id: CHEBI:23175 def: "A cholestanoid that has formula C27H46." [] synonym: "5-Cholestene" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholest-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholest-5-ene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGDZMYNKLTSKC-HKQCOZBKBI" RELATED InChIKey [ChEBI:] xref: Beilstein:3209687 "Beilstein Registry Number" xref: ChemIDplus:570-74-1 "CAS Registry Number" xref: KEGG COMPOUND:570-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C05416 "KEGG COMPOUND" xref: NIST Chemistry WebBook:570-74-1 "CAS Registry Number" is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:28811 name: digalactosylceramide alt_id: CHEBI:23717 alt_id: CHEBI:4540 is_a: CHEBI:36519 ! diosylceramide [Term] id: CHEBI:28812 name: (aminomethyl)phosphonic acid alt_id: CHEBI:22515 alt_id: CHEBI:2358 def: "A phosphonic acid that has formula CH6NO3P." [] synonym: "(aminomethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Aminomethylphosphonic acid" RELATED [KEGG COMPOUND:] synonym: "AMPA" RELATED [KEGG COMPOUND:] synonym: "CH6NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGRVRXRGTBOSHW-ICLDPWEWCU" RELATED InChIKey [ChEBI:] synonym: "NCP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1701219 "Beilstein Registry Number" xref: ChEBI:c0136 "UM-BBD compID" xref: ChemIDplus:1066-51-9 "CAS Registry Number" xref: Gmelin:793599 "Gmelin Registry Number" xref: KEGG COMPOUND:1066-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C11033 "KEGG COMPOUND" is_a: CHEBI:26069 ! phosphonic acids relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:28813 name: sinapyl alcohol alt_id: CHEBI:26683 alt_id: CHEBI:9158 synonym: "4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C=CCO)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LZFOPEXOUVTGJS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Sinapic alcohol" RELATED [ChemIDplus:] synonym: "Sinapoyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Sinapyl alcohol" EXACT [KEGG COMPOUND:] xref: Beilstein:3084125 "Beilstein Registry Number" xref: ChemIDplus:537-33-7 "CAS Registry Number" xref: KEGG COMPOUND:537-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C02325 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17177 ! cinnamyl alcohol [Term] id: CHEBI:28814 name: piceatannol alt_id: CHEBI:1364 alt_id: CHEBI:19862 alt_id: CHEBI:49817 def: "A stilbenol that has formula C14H12O4." [] synonym: "3,3',4'5-Tetrahydroxystilbene" RELATED [KEGG COMPOUND:] synonym: "3,5,3',4'-tetrahydroxystilbene" RELATED [ChemIDplus:] synonym: "3-hydroxyresveratol" RELATED [ChemIDplus:] synonym: "4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol" RELATED [ChEBI:] synonym: "C14H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=CDRPUGZCRXZLFL-OWOJBTEDBC" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)cc(\\C=C\\c2ccc(O)c(O)c2)c1" RELATED SMILES [ChEBI:] synonym: "Piceatannol" EXACT [KEGG COMPOUND:] xref: Beilstein:1879860 "Beilstein Registry Number" xref: ChemIDplus:10083-24-6 "CAS Registry Number" xref: KEGG COMPOUND:10083-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C05901 "KEGG COMPOUND" is_a: CHEBI:36027 ! stilbenol relationship: has_parent_hydride CHEBI:36007 ! trans-stilbene [Term] id: CHEBI:28815 name: heparan sulfate alt_id: CHEBI:24502 alt_id: CHEBI:24507 alt_id: CHEBI:5661 is_a: CHEBI:35721 ! heparan sulfates [Term] id: CHEBI:28816 name: 2-deoxy-D-ribose alt_id: CHEBI:19556 alt_id: CHEBI:4432 def: "A deoxypentose that has formula C5H10O4." [] synonym: "2-deoxy-D-erythro-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-ribose" EXACT [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-dRib" RELATED [JCBN:] synonym: "Deoxyribose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASJSAQIRZKANQN-CRCLSJGQBK" RELATED InChIKey [ChEBI:] synonym: "Thyminose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:533-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C01801 "KEGG COMPOUND" is_a: CHEBI:23635 ! deoxypentose relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:28817 name: dodecane alt_id: CHEBI:143292 alt_id: CHEBI:25464 alt_id: CHEBI:41713 alt_id: CHEBI:4675 def: "An alkane that has formula C12H26." [] synonym: "C12H26" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]10-CH3" RELATED [IUPAC:] synonym: "dodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "DODECANE" EXACT [PDBeChem:] synonym: "Dodecane" EXACT [KEGG COMPOUND:] synonym: "Dodekan" RELATED [ChEBI:] synonym: "InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SNRUBQQJIBEYMU-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "n-Dodecane" RELATED [KEGG COMPOUND:] xref: ChemIDplus:112-40-3 "CAS Registry Number" xref: ChemIDplus:1697175 "Beilstein Registry Number" xref: Gmelin:201408 "Gmelin Registry Number" xref: KEGG COMPOUND:112-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C08374 "KEGG COMPOUND" xref: LIPID MAPS:LMFA11000004 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-40-3 "CAS Registry Number" xref: PDBeChem:D12 "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:28818 name: (24R)-24,25-dihydroxycalciol alt_id: CHEBI:19806 alt_id: CHEBI:47128 alt_id: CHEBI:9072 def: "A seco-cholestane that has formula C27H44O3." [] synonym: "(24R)-24,25-dihydroxycholecalciferol" RELATED [LIPID MAPS:] synonym: "(24R)-24,25-dihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-3,24,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "24(R),25-Dihydroxyvitamin D3" RELATED [KEGG COMPOUND:] synonym: "24R,25(OH)2D3" RELATED [ChEBI:] synonym: "24R,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "24R,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCKJYANJHNLEEP-XRWYNYHCBQ" RELATED InChIKey [ChEBI:] synonym: "Secalciferol" RELATED [KEGG COMPOUND:] xref: Beilstein:4567039 "Beilstein Registry Number" xref: KEGG COMPOUND:55721-11-4 "CAS Registry Number" xref: KEGG COMPOUND:C07712 "KEGG COMPOUND" xref: LIPID MAPS:LMST03020273 "LIPID MAPS instance" is_a: CHEBI:36818 ! seco-cholestane is_a: CHEBI:36853 ! hydroxy seco-steroid is_a: CHEBI:47042 ! hydroxycalciol [Term] id: CHEBI:28819 name: naringin alt_id: CHEBI:25486 alt_id: CHEBI:542829 alt_id: CHEBI:543445 alt_id: CHEBI:545774 alt_id: CHEBI:562619 alt_id: CHEBI:566122 alt_id: CHEBI:583750 alt_id: CHEBI:608539 alt_id: CHEBI:7485 def: "A neohesperidoside that has formula C27H32O14." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C27H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DFPMSGMNTNDNHN-ZPHOTFPEBI" RELATED InChIKey [ChEBI:] synonym: "Naringenin 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]" RELATED [KEGG COMPOUND:] synonym: "Naringenin 7-O-neohesperidoside" RELATED [KEGG COMPOUND:] synonym: "Naringin" EXACT [KEGG COMPOUND:] synonym: "Naringoside" RELATED [ChemIDplus:] xref: Beilstein:102012 "Beilstein Registry Number" xref: ChemIDplus:10236-47-2 "CAS Registry Number" xref: KEGG COMPOUND:10236-47-2 "CAS Registry Number" xref: KEGG COMPOUND:C09789 "KEGG COMPOUND" is_a: CHEBI:25495 ! neohesperidoside relationship: has_functional_parent CHEBI:17846 ! (S)-naringenin [Term] id: CHEBI:28820 name: 9-phenanthrol alt_id: CHEBI:20829 alt_id: CHEBI:2334 def: "A phenanthrol that has formula C14H10O." [] synonym: "9-Hydroxyphenanthrene" RELATED [KEGG COMPOUND:] synonym: "9-phenanthrenol" RELATED [ChemIDplus:] synonym: "9-Phenanthrol" EXACT [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZKIUEHLEXLYKM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "phenanthren-9-ol" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0454 "UM-BBD compID" xref: ChemIDplus:484-17-3 "CAS Registry Number" xref: KEGG COMPOUND:484-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C11430 "KEGG COMPOUND" xref: NIST Chemistry WebBook:484-17-3 "CAS Registry Number" is_a: CHEBI:25962 ! phenanthrol [Term] id: CHEBI:28821 name: piperine alt_id: CHEBI:12539 alt_id: CHEBI:158424 alt_id: CHEBI:21491 alt_id: CHEBI:7348 def: "A benzodioxole that has formula C17H19NO3." [] synonym: "(E,E)-1-piperoylpiperidine" RELATED [ChemIDplus:] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine" RELATED [ChemIDplus:] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl]piperidine" RELATED [NIST Chemistry WebBook:] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Piperoyl-piperidine" RELATED [KEGG COMPOUND:] synonym: "1-piperoylpiperidine" RELATED [NIST Chemistry WebBook:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=MXXWOMGUGJBKIW-YPCIICBEBY" RELATED InChIKey [ChEBI:] synonym: "N-[(E,E)-Piperoyl]piperidine" RELATED [KEGG COMPOUND:] synonym: "O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "Piperine" EXACT [KEGG COMPOUND:] xref: Beilstein:90741 "Beilstein Registry Number" xref: ChemIDplus:94-62-2 "CAS Registry Number" xref: Gmelin:341351 "Gmelin Registry Number" xref: KEGG COMPOUND:94-62-2 "CAS Registry Number" xref: KEGG COMPOUND:C03882 "KEGG COMPOUND" xref: NIST Chemistry WebBook:94-62-2 "CAS Registry Number" is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:48591 ! N-acylpiperidine relationship: has_functional_parent CHEBI:37316 ! (E,E)-piperic acid [Term] id: CHEBI:28822 name: arachidic acid alt_id: CHEBI:24763 alt_id: CHEBI:2798 def: "A straight-chain saturated fatty acid that has formula C20H40O2." [] synonym: "Arachidic acid" EXACT [KEGG COMPOUND:] synonym: "Arachinsaeure" RELATED [ChEBI:] synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]18-COOH" RELATED [IUPAC:] synonym: "Eicosanoic acid" RELATED [KEGG COMPOUND:] synonym: "eicosoic acid" RELATED [ChEBI:] synonym: "icosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Icosanoic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKOBVWXKNCXXDE-PKSOQXRJCL" RELATED InChIKey [ChEBI:] synonym: "n-eicosanoic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1788211 "Beilstein Registry Number" xref: ChemIDplus:506-30-9 "CAS Registry Number" xref: Gmelin:854866 "Gmelin Registry Number" xref: KEGG COMPOUND:506-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C06425 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010020 "LIPID MAPS instance" xref: NIST Chemistry WebBook:506-30-9 "CAS Registry Number" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:32360 ! arachidate [Term] id: CHEBI:28823 name: 2'-deoxyinosine-5'-diphosphate alt_id: CHEBI:10498 alt_id: CHEBI:19249 def: "A deoxyinosine phosphate compound having a diphosphate group at the 5'-position." [] synonym: "2'-deoxyinosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyinosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyinosine-5'-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C10H14N4O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dIDP" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h12,17-18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKUSIKGSPSFQAC-UFEZKRMEDW" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:7397772 "Beilstein Registry Number" xref: KEGG COMPOUND:C01344 "KEGG COMPOUND" is_a: CHEBI:23630 ! deoxyinosine phosphate is_a: CHEBI:37036 ! purine 2'-deoxyribonucleoside 5'-diphosphate relationship: has_functional_parent CHEBI:17202 ! IMP [Term] id: CHEBI:28824 name: phytosterol alt_id: CHEBI:26774 alt_id: CHEBI:519380 alt_id: CHEBI:8195 def: "A member of the phytosterols that has formula C29H48O." [] synonym: "(22E)-stigmasta-5,22-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCXVJBMSMIARIN-PHZDYDNGBL" RELATED InChIKey [ChEBI:] synonym: "Phytosterol" EXACT [KEGG COMPOUND:] synonym: "Stigmasterol" RELATED [KEGG COMPOUND:] xref: Beilstein:2568182 "Beilstein Registry Number" xref: ChemIDplus:83-48-7 "CAS Registry Number" xref: KEGG COMPOUND:83-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C05442 "KEGG COMPOUND" xref: LIPID MAPS:LMST01040123 "LIPID MAPS instance" xref: NIST Chemistry WebBook:83-48-7 "CAS Registry Number" is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:26773 ! stigmastane [Term] id: CHEBI:28825 name: beta-alanine betaine alt_id: CHEBI:10344 alt_id: CHEBI:22822 def: "An amino-acid betaine that has formula C6H13NO2." [] synonym: "3-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alaninebetaine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZVSMNFVFBOTM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Trimethylalanine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:6458-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C08263 "KEGG COMPOUND" is_a: CHEBI:22823 ! beta-alanine derivative is_a: CHEBI:22860 ! amino-acid betaine [Term] id: CHEBI:28826 name: fluoromethane alt_id: CHEBI:25250 alt_id: CHEBI:290722 alt_id: CHEBI:5117 def: "A member of the fluoromethanes that has formula CH3F." [] synonym: "[H]C([H])([H])F" RELATED SMILES [ChEBI:] synonym: "CH3F" RELATED [IUPAC:] synonym: "CH3F" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fluormethan" RELATED [ChEBI:] synonym: "fluoromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluoromethane" EXACT [KEGG COMPOUND:] synonym: "Freon 41" RELATED [UM-BBD:] synonym: "InChI=1/CH3F/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NBVXSUQYWXRMNV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "MeF" RELATED [IUPAC:] synonym: "Methyl fluoride" RELATED [KEGG COMPOUND:] synonym: "Methylfluorid" RELATED [ChEBI:] synonym: "Monofluormethan" RELATED [ChEBI:] xref: Beilstein:1730725 "Beilstein Registry Number" xref: ChemIDplus:593-53-3 "CAS Registry Number" xref: Gmelin:391 "Gmelin Registry Number" xref: KEGG COMPOUND:593-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C11147 "KEGG COMPOUND" xref: NIST Chemistry WebBook:593-53-3 "CAS Registry Number" xref: UM-BBD:c0354 "UM-BBD compID" is_a: CHEBI:24067 ! fluoroalkane is_a: CHEBI:25253 ! methyl halides is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:39281 ! fluoromethanes [Term] id: CHEBI:28827 name: sparteine alt_id: CHEBI:117 alt_id: CHEBI:26730 def: "A quinolizidine alkaloid fundamental parent that has formula C15H26N2." [] synonym: "(-)-Sparteine" RELATED [KEGG COMPOUND:] synonym: "(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [ChEBI:] synonym: "6beta,7alpha,9alpha,11alpha-pachycarpine" RELATED [NIST Chemistry WebBook:] synonym: "[7S-(7alpha,7aalpha,14alpha,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "C15H26N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLRCCWJSBJZJBV-ZQDZILKHBW" RELATED InChIKey [ChEBI:] synonym: "l-sparteine" RELATED [ChemIDplus:] synonym: "lupinidine" RELATED [ChemIDplus:] synonym: "sparteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Sparteine" EXACT [KEGG COMPOUND:] xref: Beilstein:5253541 "Beilstein Registry Number" xref: Beilstein:7744881 "Beilstein Registry Number" xref: Beilstein:82447 "Beilstein Registry Number" xref: ChemIDplus:90-39-1 "CAS Registry Number" xref: Gmelin:218976 "Gmelin Registry Number" xref: KEGG COMPOUND:90-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C10783 "KEGG COMPOUND" xref: NIST Chemistry WebBook:90-39-1 "CAS Registry Number" is_a: CHEBI:26515 ! quinolizidine alkaloid is_a: CHEBI:38526 ! quinolizidine alkaloid fundamental parent [Term] id: CHEBI:28828 name: ethyl N-acetyl-L-tyrosinate alt_id: CHEBI:21564 alt_id: CHEBI:2370 def: "A L-tyrosine derivative that has formula C13H17NO4." [] synonym: "Ac-Tyr-OEt" RELATED [KEGG COMPOUND:] synonym: "C13H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "ethyl N-acetyl-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKAWDTAMLOJQNK-VNFGCVOADD" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-L-tyrosine ethyl ester" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:840-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C01657 "KEGG COMPOUND" is_a: CHEBI:27177 ! L-tyrosine derivative [Term] id: CHEBI:28829 name: aminophenol alt_id: CHEBI:22521 alt_id: CHEBI:2658 synonym: "aminobenzenol" RELATED [ChEBI:] synonym: "aminophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxyaniline" RELATED [ChEBI:] xref: ChemIDplus:27598-85-2 "CAS Registry Number" is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:28830 name: chlorambucil alt_id: CHEBI:111002 alt_id: CHEBI:25817 alt_id: CHEBI:3601 alt_id: CHEBI:48770 def: "A nitrogen mustard that has formula C14H19Cl2NO2." [] synonym: "4-(p-bis(beta-chloroethyl)aminophenyl)butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ambochlorin" RELATED [NIST Chemistry WebBook:] synonym: "C14H19Cl2NO2" RELATED FORMULA [KEGG DRUG:] synonym: "Chlorambucil" EXACT [KEGG DRUG:] synonym: "CHLORAMBUCIL" EXACT [PDBeChem:] synonym: "chloraminophen" RELATED [ChemIDplus:] synonym: "gamma-[p-di(2-chloroethyl)aminophenyl]butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCKYGMPEJWAADB-GPQMBLKYCN" RELATED InChIKey [ChEBI:] synonym: "Leukeran" RELATED [NIST Chemistry WebBook:] synonym: "N,N-di-2-chloroethyl-gamma-p-aminophenylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "phenylbutyric acid nitrogen mustard" RELATED [ChemIDplus:] xref: Beilstein:999011 "Beilstein Registry Number" xref: ChemIDplus:305-03-3 "CAS Registry Number" xref: KEGG DRUG:D00266 "KEGG DRUG" xref: NIST Chemistry WebBook:305-03-3 "CAS Registry Number" xref: PDBeChem:CBL "PDBeChem" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37598 ! nitrogen mustard relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:28831 name: propan-1-ol alt_id: CHEBI:113616 alt_id: CHEBI:26278 alt_id: CHEBI:44960 alt_id: CHEBI:8472 def: "A propan-1-ols that has formula C3H8O." [] synonym: "1-Hydroxypropane" RELATED [KEGG COMPOUND:] synonym: "1-Propanol" RELATED [KEGG COMPOUND:] synonym: "C3H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCO" RELATED SMILES [ChEBI:] synonym: "ethyl carbinol" RELATED [ChemIDplus:] synonym: "Ethylcarbinol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDERNNFJNOPAEC-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "n-propan-1-ol" RELATED [ChemIDplus:] synonym: "n-Propanol" RELATED [KEGG COMPOUND:] synonym: "N-PROPANOL" RELATED [PDBeChem:] synonym: "n-Propyl alcohol" RELATED [KEGG COMPOUND:] synonym: "n-Propylalkohol" RELATED [ChEBI:] synonym: "Optal" RELATED [KEGG COMPOUND:] synonym: "Osmosol extra" RELATED [KEGG COMPOUND:] synonym: "propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Propan-1-ol" EXACT [KEGG COMPOUND:] synonym: "Propane-1-ol" RELATED [KEGG COMPOUND:] synonym: "Propanol" RELATED [KEGG COMPOUND:] synonym: "propanol-1" RELATED [ChemIDplus:] synonym: "Propyl alcohol" RELATED [KEGG COMPOUND:] synonym: "UN 1274" RELATED [KEGG COMPOUND:] xref: ChemIDplus:1098242 "Beilstein Registry Number" xref: ChemIDplus:71-23-8 "CAS Registry Number" xref: Gmelin:25616 "Gmelin Registry Number" xref: KEGG COMPOUND:71-23-8 "CAS Registry Number" xref: KEGG COMPOUND:C05979 "KEGG COMPOUND" xref: NIST Chemistry WebBook:71-23-8 "CAS Registry Number" xref: PDBeChem:POL "PDBeChem" is_a: CHEBI:26279 ! propan-1-ols [Term] id: CHEBI:28832 name: androsterone 3-glucosiduronic acid alt_id: CHEBI:22556 alt_id: CHEBI:2715 def: "A steroid glucosiduronic acid that has formula C25H38O8." [] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Androsterone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Androsterone glucosiduronate" RELATED [ChemIDplus:] synonym: "Androsterone glucuronide" RELATED [KEGG COMPOUND:] synonym: "androsterone glucuronoside" RELATED [ChEBI:] synonym: "C25H38O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Etiocholanolone glucuronide" RELATED [ChemIDplus:] synonym: "InChI=1/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFUIRAVTUVCQTF-NVRSRTJXDB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1852-43-3 "CAS Registry Number" xref: KEGG COMPOUND:1852-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C11135 "KEGG COMPOUND" xref: LIPID MAPS:LMST05010013 "LIPID MAPS instance" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:16032 ! androsterone [Term] id: CHEBI:28833 name: gibberellin A3 alt_id: CHEBI:24243 alt_id: CHEBI:5340 def: "A C19-gibberellin that has formula C19H22O6." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA3" RELATED [ChEBI:] synonym: "Gibberellic acid" RELATED [KEGG COMPOUND:] synonym: "Gibberellin" RELATED [KEGG COMPOUND:] synonym: "gibberellin 3" RELATED [ChEBI:] synonym: "Gibberellin A3" EXACT [KEGG COMPOUND:] synonym: "Gibberellinsaeure" RELATED [ChEBI:] synonym: "InChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXORZMNAPKEEDV-UTKWDUDXDX" RELATED InChIKey [ChEBI:] xref: Beilstein:54346 "Beilstein Registry Number" xref: ChemIDplus:77-06-5 "CAS Registry Number" xref: KEGG COMPOUND:77-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C01699 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170002 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58590 ! gibberellin A3(1-) [Term] id: CHEBI:28834 name: deoxycholic acid alt_id: CHEBI:1687 alt_id: CHEBI:23616 alt_id: CHEBI:42317 alt_id: CHEBI:542077 def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." [] synonym: "(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID" RELATED [PDBeChem:] synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,12alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "7alpha-deoxycholic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "desoxycholic acid" RELATED [ChemIDplus:] synonym: "Desoxycholsaeure" RELATED [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXGVEGMKQFWNSR-WHIRJYKVDZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3219882 "Beilstein Registry Number" xref: ChemIDplus:83-44-3 "CAS Registry Number" xref: Gmelin:670078 "Gmelin Registry Number" xref: KEGG COMPOUND:83-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C04483 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010040 "LIPID MAPS instance" xref: PDBeChem:DXC "PDBeChem" is_a: CHEBI:23775 ! dihydroxy-5beta-cholanic acid is_a: CHEBI:3098 ! bile acid relationship: is_conjugate_acid_of CHEBI:23614 ! deoxycholate [Term] id: CHEBI:28835 name: testosterone 3-glucosiduronic acid alt_id: CHEBI:26885 alt_id: CHEBI:9465 def: "A steroid glucosiduronic acid that has formula C25H36O8." [] synonym: "3-oxoandrost-4-en-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C25H36O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIKZPECGCSUSBV-ONOSKJGNDW" RELATED InChIKey [ChEBI:] synonym: "Testosterone 17beta-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "Testosterone glucuronide" RELATED [KEGG COMPOUND:] synonym: "testosterone glucuronoside" RELATED [ChEBI:] xref: KEGG COMPOUND:1180-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C11134 "KEGG COMPOUND" xref: LIPID MAPS:LMST05010012 "LIPID MAPS instance" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:17347 ! testosterone [Term] id: CHEBI:28837 name: octanoic acid alt_id: CHEBI:25648 alt_id: CHEBI:278620 alt_id: CHEBI:3373 alt_id: CHEBI:44501 def: "A medium-chain fatty acid that has formula C8H16O2." [] synonym: "C8H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caprylic acid" RELATED [KEGG COMPOUND:] synonym: "CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]6-COOH" RELATED [IUPAC:] synonym: "InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WWZKQHOCKIZLMA-BGGKNDAXCD" RELATED InChIKey [ChEBI:] synonym: "Kaprylsaeure" RELATED [ChEBI:] synonym: "n-octanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Octanoic acid" EXACT [KEGG COMPOUND:] synonym: "OCTANOIC ACID (CAPRYLIC ACID)" RELATED [PDBeChem:] synonym: "Octansaeure" RELATED [ChEBI:] synonym: "octoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Octylic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:1747180 "Beilstein Registry Number" xref: ChemIDplus:124-07-2 "CAS Registry Number" xref: Gmelin:142966 "Gmelin Registry Number" xref: KEGG COMPOUND:124-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C06423 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010008 "LIPID MAPS instance" xref: NIST Chemistry WebBook:124-07-2 "CAS Registry Number" xref: PDBeChem:OCA "PDBeChem" is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: is_conjugate_acid_of CHEBI:25646 ! octanoate [Term] id: CHEBI:28838 name: lutein alt_id: CHEBI:27324 alt_id: CHEBI:388612 alt_id: CHEBI:43817 alt_id: CHEBI:6576 def: "A carotenol that has formula C40H56O2." [] synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem:] synonym: "Bo-Xan" RELATED [ChemIDplus:] synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBPHJBAIARWVSC-RGZFRNHPBY" RELATED InChIKey [ChEBI:] synonym: "Lutein" EXACT [KEGG COMPOUND:] synonym: "Xanthophyll" RELATED [KEGG COMPOUND:] xref: Beilstein:2068550 "Beilstein Registry Number" xref: ChemIDplus:127-40-2 "CAS Registry Number" xref: KEGG COMPOUND:127-40-2 "CAS Registry Number" xref: KEGG COMPOUND:C08601 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070274 "LIPID MAPS instance" xref: PDBeChem:LUT "PDBeChem" is_a: CHEBI:23045 ! carotenol relationship: has_parent_hydride CHEBI:35147 ! (6'R)-beta,epsilon-carotene [Term] id: CHEBI:28839 name: 3-disulfanyl-L-alanine alt_id: CHEBI:21269 alt_id: CHEBI:41711 alt_id: CHEBI:41718 alt_id: CHEBI:9551 def: "A S-substituted L-cysteine that has formula C3H7NO2S2." [] synonym: "(R)-2-amino-3-disulfanylpropanoic acid" RELATED [RESID:] synonym: "2-amino-3-disulfanylpropanoic acid" RELATED [RESID:] synonym: "2-amino-3-hydrodisulfidopropanoic acid" RELATED [RESID:] synonym: "2-amino-3-hydropersulfidopropanoic acid" RELATED [RESID:] synonym: "2-amino-3-persulfhydrylpropanoic acid" RELATED [RESID:] synonym: "3-(thiosulfeno)-alanine" RELATED [RESID:] synonym: "3-disulfanyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cysteine persulfide" RELATED [ChEBI:] synonym: "InChI=1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBKONSCREBSMCS-SNQCPAJUDI" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CSS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-sulfanylcysteine" RELATED [RESID:] synonym: "thiocysteine" RELATED [RESID:] synonym: "Thiocysteine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:5652-32-4 "CAS Registry Number" xref: KEGG COMPOUND:5652-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C01962 "KEGG COMPOUND" xref: RESID:AA0269 "RESID" is_a: CHEBI:47910 ! S-substituted L-cysteine relationship: is_tautomer_of CHEBI:58591 ! 3-disulfanyl-L-alanine zwitterion [Term] id: CHEBI:28841 name: thevetin A alt_id: CHEBI:22999 alt_id: CHEBI:9525 def: "A gentiobiosylthevetoside that has formula C42H64O19." [] synonym: "3beta-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "C42H64O19" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cannogenin 3-O-gentiobiosylthevetoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPNLWBRKPZXVGD-QMFRUYISBY" RELATED InChIKey [ChEBI:] synonym: "Thevetin A" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:37933-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C08882 "KEGG COMPOUND" is_a: CHEBI:24216 ! gentiobiosylthevetoside relationship: has_functional_parent CHEBI:38148 ! cannogenin [Term] id: CHEBI:28842 name: stearic acid alt_id: CHEBI:166234 alt_id: CHEBI:25631 alt_id: CHEBI:45710 def: "A saturated straight-chain, 18-carbon carboxylic acid." [] synonym: "acide octadecanoique" RELATED [ChEBI:] synonym: "acide stearique" RELATED [ChEBI:] synonym: "C18:0" RELATED [ChemIDplus:] synonym: "C18H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]16-COOH" RELATED [IUPAC:] synonym: "InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIQXTHQIDYTFRH-LILDFLRNCC" RELATED InChIKey [ChEBI:] synonym: "n-octadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "octadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Octadecanoic acid" RELATED [KEGG COMPOUND:] synonym: "Octadecansaeure" RELATED [ChemIDplus:] synonym: "octadecoic acid" RELATED [ChEBI:] synonym: "Oktadekansaeure" RELATED [ChEBI:] synonym: "Stearic acid" EXACT [KEGG COMPOUND:] synonym: "STEARIC ACID" EXACT [PDBeChem:] synonym: "Stearinsaeure" RELATED [ChemIDplus:] xref: Beilstein:608585 "Beilstein Registry Number" xref: ChEBI:C01530 "KEGG COMPOUND" xref: ChemIDplus:57-11-4 "CAS Registry Number" xref: CiteXplore:19468063 "PubMed citation" xref: DrugBank:DB03193 "DrugBank" xref: Gmelin:11738 "Gmelin Registry Number" xref: KEGG COMPOUND:57-11-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01010018 "LIPID MAPS instance" xref: NIST Chemistry WebBook:57-11-4 "CAS Registry Number" xref: PDBeChem:STE "PDBeChem" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_parent_hydride CHEBI:32926 ! octadecane relationship: is_conjugate_acid_of CHEBI:25629 ! stearate [Term] id: CHEBI:28843 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole alt_id: CHEBI:12101 alt_id: CHEBI:18969 alt_id: CHEBI:2655 def: "An aminoimidazole that has formula C8H14N3O7P." [] synonym: "1-(5'-phosphoribosyl)-5-aminoimidazole" RELATED [ChEBI:] synonym: "1-(5'-Phosphoribosyl)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5-O-phosphono-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-Phospho-D-ribosyl)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:] synonym: "AIR" RELATED [KEGG COMPOUND:] synonym: "Aminoimidazole ribotide" RELATED [KEGG COMPOUND:] synonym: "C8H14N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8?/m1/s1/f/h14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=PDACUKOKVHBVHJ-XQRWQVHODC" RELATED InChIKey [ChEBI:] synonym: "Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:25635-88-5 "CAS Registry Number" xref: KEGG COMPOUND:C03373 "KEGG COMPOUND" is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole relationship: is_conjugate_acid_of CHEBI:58592 ! 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium [Term] id: CHEBI:28844 name: 2-Hydroxy-vitamin K alt_id: CHEBI:1143 alt_id: CHEBI:20059 is_a: CHEBI:26127 ! phytylnaphthoquinone [Term] id: CHEBI:28845 name: ADP-alpha-D-mannose alt_id: CHEBI:20848 alt_id: CHEBI:2350 def: "A ADP-aldose that has formula C16H25N5O15P2." [] synonym: "adenosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADPmannose" RELATED [KEGG COMPOUND:] synonym: "APD-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1/f/h28,30H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPZSXYXPSUOPY-ILOXFCEYDQ" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1207860 "Beilstein Registry Number" xref: KEGG COMPOUND:C06192 "KEGG COMPOUND" is_a: CHEBI:17193 ! ADP-aldose [Term] id: CHEBI:28846 name: dCDP alt_id: CHEBI:10492 alt_id: CHEBI:19241 alt_id: CHEBI:49966 def: "A 2'-deoxycytidine phosphate that has formula C9H15N3O10P2." [] synonym: "2'-deoxycytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxycytidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxycytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H15N3O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-1beta-Ribofuranosylcytosine diphosphate" RELATED [ChemIDplus:] synonym: "dCDP" EXACT [KEGG COMPOUND:] synonym: "deoxycytidine diphosphate" RELATED [ChEBI:] synonym: "InChI=1/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16,18H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTDHDKPUHBLBTL-FWEDYNSQDP" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] xref: ChemIDplus:800-73-7 "CAS Registry Number" is_a: CHEBI:37037 ! pyrimidine 2'-deoxyribonucleoside 5'-diphosphate is_a: CHEBI:37092 ! 2'-deoxycytidine phosphate relationship: is_conjugate_acid_of CHEBI:58593 ! dCDP(3-) [Term] id: CHEBI:28847 name: D-fucose alt_id: CHEBI:20941 synonym: "6-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "D-Fuc" RELATED [JCBN:] synonym: "D-fucose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33984 ! fucose [Term] id: CHEBI:28848 name: digalactosylceramide sulfate alt_id: CHEBI:23718 alt_id: CHEBI:4541 is_a: CHEBI:28811 ! digalactosylceramide is_a: CHEBI:36477 ! sulfoglycosphingolipid [Term] id: CHEBI:28849 name: Naphthazarin alt_id: CHEBI:20521 alt_id: CHEBI:7474 is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:28850 name: dUDP alt_id: CHEBI:10531 alt_id: CHEBI:19262 def: "A deoxyuridine phosphate that has formula C9H14N2O11P2." [] synonym: "2'-deoxyuridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyuridine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H14N2O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dUDP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5?,6-,8-/m1/s1/f/h10,15-16,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHWZTVCCBMIIKE-YNYPHBNNDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01346 "KEGG COMPOUND" is_a: CHEBI:23641 ! deoxyuridine phosphate is_a: CHEBI:37037 ! pyrimidine 2'-deoxyribonucleoside 5'-diphosphate [Term] id: CHEBI:28851 name: phenanthrene alt_id: CHEBI:167104 alt_id: CHEBI:25951 alt_id: CHEBI:44893 alt_id: CHEBI:8051 def: "A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'" [] synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPNZTXNASCQKK-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Phenanthracene" RELATED [KEGG COMPOUND:] synonym: "Phenanthren" RELATED [ChemIDplus:] synonym: "phenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "PHENANTHRENE" EXACT [PDBeChem:] synonym: "Phenanthrene" EXACT [KEGG COMPOUND:] xref: Beilstein:1905428 "Beilstein Registry Number" xref: ChEBI:c0431 "UM-BBD compID" xref: ChemIDplus:85-01-8 "CAS Registry Number" xref: Gmelin:28699 "Gmelin Registry Number" xref: KEGG COMPOUND:85-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C11422 "KEGG COMPOUND" xref: NIST Chemistry WebBook:85-01-8 "CAS Registry Number" xref: PDBeChem:PEY "PDBeChem" is_a: CHEBI:25961 ! phenanthrenes is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:37089 ! ortho-fused tricyclic hydrocarbon [Term] id: CHEBI:28852 name: prostaglandin F1alpha alt_id: CHEBI:26325 alt_id: CHEBI:8515 synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxyprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZUXGQBLFALXCR-SCKYMHSTDZ" RELATED InChIKey [ChEBI:] synonym: "PGF 1-alpha" RELATED [ChemIDplus:] synonym: "Prostaglandin F1" RELATED [ChemIDplus:] synonym: "Prostaglandin f1-alpha" RELATED [ChemIDplus:] synonym: "Prostaglandin F1alpha" EXACT [KEGG COMPOUND:] xref: ChemIDplus:745-62-0 "CAS Registry Number" xref: KEGG COMPOUND:745-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C06475 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010137 "LIPID MAPS instance" is_a: CHEBI:36066 ! prostaglandins Falpha [Term] id: CHEBI:28853 name: isopimpinellin alt_id: CHEBI:23815 alt_id: CHEBI:333854 alt_id: CHEBI:6040 def: "A psoralen that has formula C13H10O5." [] synonym: "4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,8-Dimethoxypsoralen" RELATED [ChemIDplus:] synonym: "5,8-Dimethoxypsoralene" RELATED [ChemIDplus:] synonym: "C13H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2ccoc2c(OC)c2oc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DFMAXQKDIGCMTL-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Isopimpinellin" EXACT [KEGG COMPOUND:] xref: Beilstein:262337 "Beilstein Registry Number" xref: KEGG COMPOUND:482-27-9 "CAS Registry Number" is_a: CHEBI:26369 ! psoralens [Term] id: CHEBI:28854 name: (2,4-dichlorophenoxy)acetic acid alt_id: CHEBI:391099 alt_id: CHEBI:48791 alt_id: CHEBI:910 def: "A chlorophenoxyacetic acid that has formula C8H6Cl2O3." [] synonym: "(2,4-dichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2,4-Dichlorphenoxy)essigsaeure" RELATED [ChEBI:] synonym: "2,4-D" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichlorophenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichlorophenoxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "C8H6Cl2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hedonal" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSKIKFHRZPJSS-WXRBYKJCCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "Trinoxol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1214242 "Beilstein Registry Number" xref: ChemIDplus:94-75-7 "CAS Registry Number" xref: Gmelin:51306 "Gmelin Registry Number" xref: KEGG COMPOUND:94-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C03664 "KEGG COMPOUND" xref: NIST Chemistry WebBook:94-75-7 "CAS Registry Number" xref: PDBeChem:CFA "PDBeChem" is_a: CHEBI:23152 ! chlorophenoxyacetic acid relationship: has_role CHEBI:23582 ! defoliant relationship: has_role CHEBI:26841 ! synthetic auxin relationship: is_conjugate_acid_of CHEBI:19351 ! (2,4-dichlorophenoxy)acetate [Term] id: CHEBI:28855 name: enterobactin alt_id: CHEBI:23923 alt_id: CHEBI:280585 alt_id: CHEBI:4799 def: "A siderophore produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella." [] synonym: "(3S-(3R*,7R*,11R*))-N,N',N''-(2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-dihydroxybenzamide)" RELATED [ChemIDplus:] synonym: "C30H27N3O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "Enterobactin" EXACT [KEGG COMPOUND:] synonym: "Enterochelin" RELATED [KEGG COMPOUND:] synonym: "H6ent" RELATED [ChEBI:] synonym: "InChI=1/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1/f/h31-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=SERBHKJMVBATSJ-UFRUXDEZDP" RELATED InChIKey [ChEBI:] synonym: "N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O" RELATED SMILES [ChEBI:] synonym: "Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester" RELATED [KEGG COMPOUND:] synonym: "Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester" RELATED [KEGG COMPOUND:] xref: Beilstein:1420020 "Beilstein Registry Number" xref: ChemIDplus:28384-96-5 "CAS Registry Number" xref: Gmelin:781435 "Gmelin Registry Number" xref: KEGG COMPOUND:28384-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C05821 "KEGG COMPOUND" relationship: has_role CHEBI:26672 ! siderophore relationship: is_conjugate_acid_of CHEBI:38150 ! enterobactin(6-) [Term] id: CHEBI:28856 name: p-toluate alt_id: CHEBI:20481 def: "A toluate that has formula C8H7O2." [] synonym: "4-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPNBBFKOUUSUDB-CAGLWTAICL" RELATED InChIKey [ChEBI:] synonym: "p-Toluate" EXACT [KEGG COMPOUND:] synonym: "p-Toluate" EXACT [UM-BBD:] synonym: "Toluate" RELATED [KEGG COMPOUND:] xref: Beilstein:3904552 "Beilstein Registry Number" xref: ChEBI:C01454 "KEGG COMPOUND" xref: ChEBI:c0202 "UM-BBD compID" is_a: CHEBI:27021 ! toluate relationship: is_conjugate_base_of CHEBI:36635 ! p-toluic acid [Term] id: CHEBI:28857 name: (Z)-hex-3-en-1-ol alt_id: CHEBI:20029 alt_id: CHEBI:6398 def: "A primary alcohol that has formula C6H12O." [] synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hexen-1-ol, (Z)-" RELATED [KEGG COMPOUND:] synonym: "Blatteralkohol" RELATED [ChemIDplus:] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLHIIWVXFIJGU-ARJAWSKDBI" RELATED InChIKey [ChEBI:] synonym: "Leaf alcohol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:928-96-1 "CAS Registry Number" xref: KEGG COMPOUND:928-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C08492 "KEGG COMPOUND" xref: LIPID MAPS:LMFA05000059 "LIPID MAPS instance" is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:28858 name: 1D-myo-inositol 3,4-bisphosphate alt_id: CHEBI:19195 alt_id: CHEBI:4277 def: "A myo-inositol bisphosphate that has formula C6H14O12P2." [] synonym: "1D-myo-Inositol 3,4-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "1L-myo-inositol 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCKAJXMRULSUKI-CMEXMKITDA" RELATED InChIKey [ChEBI:] synonym: "Inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04063 "KEGG COMPOUND" is_a: CHEBI:25443 ! myo-inositol bisphosphate [Term] id: CHEBI:28859 name: 5alpha-androstane alt_id: CHEBI:20638 alt_id: CHEBI:2712 def: "An androstane that has formula C19H32." [] synonym: "5alpha-androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Androstane" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "Androstane" RELATED [KEGG COMPOUND:] synonym: "C19H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZLYKIGBANMMBK-UGCZWRCOBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2043119 "Beilstein Registry Number" xref: ChemIDplus:438-22-2 "CAS Registry Number" xref: KEGG COMPOUND:438-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C01554 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020056 "LIPID MAPS instance" is_a: CHEBI:35509 ! androstane [Term] id: CHEBI:28860 name: beta-D-glucuronic acid alt_id: CHEBI:10395 alt_id: CHEBI:21016 alt_id: CHEBI:40973 def: "A D-glucopyranuronic acid that has formula C6H10O7." [] synonym: "beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucopyranuronic acid" RELATED [KEGG COMPOUND:] synonym: "beta-D-Glucuronic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-TYFMVAACDB" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1427744 "Beilstein Registry Number" xref: Gmelin:2497864 "Gmelin Registry Number" xref: KEGG COMPOUND:C08350 "KEGG COMPOUND" xref: PDBeChem:BDP "PDBeChem" is_a: CHEBI:47952 ! D-glucopyranuronic acid [Term] id: CHEBI:288607 name: N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide alt_id: CHEBI:44365 is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48438 ! pyrimidinecarboxamide [Term] id: CHEBI:28861 name: gibberellin A8 alt_id: CHEBI:11666 alt_id: CHEBI:1315 alt_id: CHEBI:19479 def: "A C19-gibberellin that has formula C19H24O7." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-Hydroxygibberellin 1" RELATED [KEGG COMPOUND:] synonym: "3beta-hydroxygibberellin A1" RELATED [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H24O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA8" RELATED [ChEBI:] synonym: "gibberellin 8" RELATED [ChEBI:] synonym: "Gibberellin A8" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRRJZYYGOOHRC-ATRHILQJDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03579 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170005 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58594 ! gibberellin A8(1-) [Term] id: CHEBI:28862 name: dGDP alt_id: CHEBI:10495 alt_id: CHEBI:19245 def: "A purine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H15N5O10P2." [] synonym: "2'-deoxyguanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyguanosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-deoxyguanosine 5'-diphosphate" RELATED [ChEBI:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "deoxyguanosine diphosphate" RELATED [ChEBI:] synonym: "dGDP" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h14,18-19,21H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CIKGWCTVFSRMJU-GEFGQAHPDG" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00361 "KEGG COMPOUND" is_a: CHEBI:23625 ! deoxyguanosine phosphate is_a: CHEBI:37036 ! purine 2'-deoxyribonucleoside 5'-diphosphate relationship: is_conjugate_acid_of CHEBI:58595 ! dGDP(2-) [Term] id: CHEBI:28863 name: flavanones alt_id: CHEBI:13636 alt_id: CHEBI:24038 alt_id: CHEBI:24054 synonym: "2,3-dihydroflavones" RELATED [ChEBI:] synonym: "a flavanone" RELATED [UniProt:] is_a: CHEBI:38672 ! flavanoid is_a: CHEBI:38763 ! chromanone [Term] id: CHEBI:28864 name: tobramycin alt_id: CHEBI:19849 alt_id: CHEBI:426150 alt_id: CHEBI:45933 alt_id: CHEBI:9610 synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxykanamycin B" RELATED [KEGG COMPOUND:] synonym: "C18H37N5O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLVFBUXFDBBNBW-PBSUHMDJBB" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Nebramycin 6" RELATED [ChemIDplus:] synonym: "Nebramycin factir 6" RELATED [KEGG COMPOUND:] synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Tobracin (TN)" RELATED [KEGG DRUG:] synonym: "Tobramycin" EXACT [KEGG COMPOUND:] synonym: "Tobrex (TN)" RELATED [KEGG DRUG:] xref: ChemIDplus:32986-56-4 "CAS Registry Number" xref: KEGG COMPOUND:32986-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C00397 "KEGG COMPOUND" xref: KEGG DRUG:D00063 "KEGG DRUG" relationship: has_functional_parent CHEBI:28098 ! kanamycin B [Term] id: CHEBI:28865 name: taurocholic acid alt_id: CHEBI:26854 alt_id: CHEBI:3672 alt_id: CHEBI:474000 alt_id: CHEBI:9408 def: "A bile acid taurine conjugate that has formula C26H45NO7S." [] synonym: "2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H45NO7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholic acid taurine conjugate" RELATED [ChemIDplus:] synonym: "Choloyl-taurine" RELATED [KEGG COMPOUND:] synonym: "Cholyltaurine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/f/h27,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBWWGRHZICKQGZ-APSRFRMSDN" RELATED InChIKey [ChEBI:] synonym: "N-choloyltaurine" RELATED [ChemIDplus:] synonym: "Taurocholate" RELATED [KEGG COMPOUND:] synonym: "Taurocholic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:2956951 "Beilstein Registry Number" xref: ChemIDplus:81-24-3 "CAS Registry Number" xref: KEGG COMPOUND:81-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C02258 "KEGG COMPOUND" xref: KEGG COMPOUND:C05122 "KEGG COMPOUND" xref: LIPID MAPS:LMST05040001 "LIPID MAPS instance" is_a: CHEBI:23219 ! bile acid taurine conjugate is_a: CHEBI:37793 ! amino sulfonic acid relationship: has_functional_parent CHEBI:16359 ! cholic acid relationship: is_conjugate_acid_of CHEBI:36257 ! taurocholate [Term] id: CHEBI:28866 name: lignoceric acid alt_id: CHEBI:25467 alt_id: CHEBI:6458 def: "A straight-chain saturated fatty acid that has formula C24H48O2." [] synonym: "C24H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]22-COOH" RELATED [IUPAC:] synonym: "InChI=1/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZZGJDVWLFXDLK-LNNLXFCOCB" RELATED InChIKey [ChEBI:] synonym: "Lignoceric acid" EXACT [KEGG COMPOUND:] synonym: "Lignozerinsaeure" RELATED [ChEBI:] synonym: "n-tetracosanoic acid" RELATED [ChEBI:] synonym: "tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracosanoic acid" RELATED [KEGG COMPOUND:] synonym: "tetracosoic acid" RELATED [ChEBI:] xref: Beilstein:1728237 "Beilstein Registry Number" xref: ChemIDplus:557-59-5 "CAS Registry Number" xref: Gmelin:107095 "Gmelin Registry Number" xref: KEGG COMPOUND:557-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C08320 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010024 "LIPID MAPS instance" xref: NIST Chemistry WebBook:557-59-5 "CAS Registry Number" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:31014 ! lignocerate [Term] id: CHEBI:28867 name: O-propanoylcarnitine alt_id: CHEBI:21972 alt_id: CHEBI:7701 def: "An O-acylcarnitine compound having propanoyl as the acyl substituent." [] synonym: "3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus:] synonym: "C10H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O-Propanoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "O-Propionylcarnitine" RELATED [KEGG COMPOUND:] synonym: "Propionyl carnitine" RELATED [ChemIDplus:] synonym: "Propionylcarnitine" RELATED [ChemIDplus:] xref: Beilstein:4137829 "Beilstein Registry Number" xref: ChemIDplus:17298-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C03017 "KEGG COMPOUND" is_a: CHEBI:17387 ! O-acylcarnitine relationship: has_functional_parent CHEBI:17126 ! carnitine relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:28868 name: fatty acid anion alt_id: CHEBI:13634 alt_id: CHEBI:24022 alt_id: CHEBI:4985 def: "The conjugate base of any fatty acid." [] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:] synonym: "Alkanate" RELATED [KEGG COMPOUND:] synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "fatty acid anion" EXACT [UniProt:] synonym: "Fatty acid anion" EXACT [KEGG COMPOUND:] synonym: "fatty acid anions" RELATED [ChEBI:] xref: CiteXplore:18628202 "PubMed citation" xref: KEGG COMPOUND:C02403 "KEGG COMPOUND" is_a: CHEBI:18059 ! lipid is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:28869 name: menadione alt_id: CHEBI:119344 alt_id: CHEBI:27304 alt_id: CHEBI:46306 alt_id: CHEBI:6747 def: "A naphthoquinone having a methyl substituent at the 2-position." [] synonym: "2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-naphthochinon" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MJVAVZPDRWSRRC-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "MENADIONE" EXACT [PDBeChem:] synonym: "Menadione" EXACT [KEGG COMPOUND:] synonym: "Vitamin K3" RELATED [KEGG COMPOUND:] xref: ChemIDplus:58-27-5 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG COMPOUND:58-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C05377 "KEGG COMPOUND" xref: NIST Chemistry WebBook:58-27-5 "CAS Registry Number" xref: PDBeChem:VK3 "PDBeChem" is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:28870 name: 1-O-all-trans-retinoyl-beta-glucuronic acid alt_id: CHEBI:10196 alt_id: CHEBI:22350 def: "A glucuronic acid that has formula C26H36O8." [] synonym: "1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Retinoyl-beta-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C26H36O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTGFYEHKPMOVNE-OEIJKLLJDS" RELATED InChIKey [ChEBI:] synonym: "O(15)-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Retinoyl glucuronide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:401-10-5 "CAS Registry Number" xref: KEGG COMPOUND:C11061 "KEGG COMPOUND" is_a: CHEBI:33886 ! glucuronic acids relationship: has_functional_parent CHEBI:15367 ! all-trans-retinoic acid [Term] id: CHEBI:28871 name: 6-methylaminopurine alt_id: CHEBI:21890 alt_id: CHEBI:2214 def: "A 6-alkylaminopurine that has formula C6H7N5." [] synonym: "6-MAP" RELATED [ChemIDplus:] synonym: "6-Methyladenine" RELATED [ChemIDplus:] synonym: "6-Methylaminopurine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)/f/h7,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKOMXBHMKXXTNW-BVBTXPNWCV" RELATED InChIKey [ChEBI:] synonym: "N-methyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-Methyladenine" RELATED [KEGG COMPOUND:] synonym: "N6-Monomethyladenine" RELATED [ChemIDplus:] xref: Beilstein:610040 "Beilstein Registry Number" xref: ChemIDplus:443-72-1 "CAS Registry Number" xref: KEGG COMPOUND:443-72-1 "CAS Registry Number" xref: KEGG COMPOUND:C08434 "KEGG COMPOUND" is_a: CHEBI:17524 ! 6-alkylaminopurine is_a: CHEBI:25272 ! methyladenine [Term] id: CHEBI:28872 name: o-toluate alt_id: CHEBI:19781 def: "A toluate that has formula C8H7O2." [] synonym: "2-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-toluate" RELATED [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWLPBLYKEWSWPD-CAGLWTAICS" RELATED InChIKey [ChEBI:] synonym: "o-Methylbenzoate" RELATED [UM-BBD:] synonym: "o-Methylbenzoate" RELATED [KEGG COMPOUND:] synonym: "o-Toluate" EXACT [KEGG COMPOUND:] xref: Beilstein:1866622 "Beilstein Registry Number" xref: ChEBI:c0251 "UM-BBD compID" xref: ChEBI:C07215 "KEGG COMPOUND" is_a: CHEBI:27021 ! toluate relationship: is_conjugate_base_of CHEBI:36632 ! o-toluic acid [Term] id: CHEBI:28873 name: cis-2-coumaric acid alt_id: CHEBI:10469 alt_id: CHEBI:23284 def: "A 2-coumaric acid that has formula C9H8O3." [] synonym: "(2Z)-3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Coumarinate" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-2-Hydroxy cinnamate" RELATED [KEGG COMPOUND:] synonym: "cis-2-hydroxycinnamic acid" RELATED [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-AAKFNJLBDW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/c1ccccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:2207353 "Beilstein Registry Number" xref: KEGG COMPOUND:C05838 "KEGG COMPOUND" is_a: CHEBI:18176 ! 2-coumaric acid relationship: is_conjugate_acid_of CHEBI:47921 ! cis-2-coumarate [Term] id: CHEBI:28874 name: phosphatidylinositols alt_id: CHEBI:18877 alt_id: CHEBI:494 def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to one of the hydroxyl groups of inositol." [] synonym: "phosphatidylinositols" EXACT [ChEBI:] is_a: CHEBI:36315 ! glycerophosphoinositol [Term] id: CHEBI:28875 name: myristic acid alt_id: CHEBI:26897 alt_id: CHEBI:278516 alt_id: CHEBI:44232 alt_id: CHEBI:7056 def: "A straight-chain saturated fatty acid containing 14 carbon atoms." [] synonym: "1-tridecanecarboxylic acid" RELATED [ChEBI:] synonym: "14:0" RELATED [ChEBI:] synonym: "acide tetradecanoique" RELATED [ChEBI:] synonym: "C14H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]12-COOH" RELATED [IUPAC:] synonym: "InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=TUNFSRHWOTWDNC-YAQRNVERCX" RELATED InChIKey [ChEBI:] synonym: "myristic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "MYRISTIC ACID" EXACT [PDBeChem:] synonym: "Myristic acid" EXACT [KEGG COMPOUND:] synonym: "Myristinsaeure" RELATED [ChEBI:] synonym: "n-Tetradecan-1-oic acid" RELATED [ChemIDplus:] synonym: "n-tetradecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-Tetradecoic acid" RELATED [ChemIDplus:] synonym: "Tetradecanoic acid" RELATED [KEGG COMPOUND:] synonym: "tetradecoic acid" RELATED [ChEBI:] xref: Beilstein:508624 "Beilstein Registry Number" xref: ChEMBL:15149689 "PubMed citation" xref: ChEMBL:16509590 "PubMed citation" xref: ChEMBL:16554156 "PubMed citation" xref: ChEMBL:6802973 "PubMed citation" xref: ChemIDplus:544-63-8 "CAS Registry Number" xref: Gmelin:242115 "Gmelin Registry Number" xref: KEGG COMPOUND:544-63-8 "CAS Registry Number" xref: KEGG COMPOUND:C06424 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010014 "LIPID MAPS instance" xref: NIST Chemistry WebBook:544-63-8 "CAS Registry Number" xref: PDBeChem:MYR "PDBeChem" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:30807 ! myristate [Term] id: CHEBI:28876 name: p-N,N-bis(2-chloroethyl)amino-DL-phenylalanine alt_id: CHEBI:25815 alt_id: CHEBI:6742 is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:28877 name: 1-hydroxyanthraquinone alt_id: CHEBI:19053 alt_id: CHEBI:548359 alt_id: CHEBI:5799 alt_id: CHEBI:585029 def: "A hydroxyanthraquinone that has formula C14H8O3." [] synonym: "1-hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1-hydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1-Hydroxyanthraquinone" EXACT [KEGG COMPOUND:] synonym: "alpha-hydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "C14H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTLXPCBPYBNQNR-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2C(=O)c3ccccc3C(=O)c12" RELATED SMILES [ChEBI:] xref: ChemIDplus:129-43-1 "CAS Registry Number" xref: ChemIDplus:1912751 "Beilstein Registry Number" xref: Gmelin:32183 "Gmelin Registry Number" xref: KEGG COMPOUND:129-43-1 "CAS Registry Number" xref: KEGG COMPOUND:C02980 "KEGG COMPOUND" xref: NIST Chemistry WebBook:129-43-1 "CAS Registry Number" is_a: CHEBI:37483 ! hydroxyanthraquinone [Term] id: CHEBI:28878 name: dodecan-1-ol alt_id: CHEBI:132781 alt_id: CHEBI:23861 alt_id: CHEBI:39605 alt_id: CHEBI:4678 def: "A fatty alcohol that has formula C12H26O." [] synonym: "1-Dodecanol" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxydodecane" RELATED [ChemIDplus:] synonym: "C12H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "dodecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dodecyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Dodecylalcohol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQZZUXJYWNFBMV-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Lauroyl alcohol" RELATED [ChemIDplus:] synonym: "Lauryl alcohol" RELATED [KEGG COMPOUND:] synonym: "n-Dodecan-1-ol" RELATED [ChemIDplus:] synonym: "n-Lauryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Undecyl carbinol" RELATED [ChemIDplus:] xref: ChemIDplus:112-53-8 "CAS Registry Number" xref: KEGG COMPOUND:112-53-8 "CAS Registry Number" xref: KEGG COMPOUND:C02277 "KEGG COMPOUND" xref: LIPID MAPS:LMFA05000001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-53-8 "CAS Registry Number" is_a: CHEBI:24026 ! fatty alcohol relationship: has_parent_hydride CHEBI:28817 ! dodecane [Term] id: CHEBI:28879 name: 9-O-acetylneuraminic acid alt_id: CHEBI:21939 alt_id: CHEBI:7672 synonym: "9-O-acetyl-5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "C11H19NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJOZNDRNJJZHPZ-KNDAIGSPDE" RELATED InChIKey [ChEBI:] synonym: "O-Acetylated sialic acid" RELATED [KEGG COMPOUND:] synonym: "O-Acetylneuraminic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03525 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27851 ! keto-neuraminic acid relationship: has_functional_parent CHEBI:7539 ! 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid [Term] id: CHEBI:28880 name: (S)-mevalonic acid alt_id: CHEBI:18791 alt_id: CHEBI:428 def: "A mevalonic acid that has formula C6H12O4." [] synonym: "(3S)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,5-Dihydroxy-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-Mevalonic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-YPNLENDSDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02104 "KEGG COMPOUND" is_a: CHEBI:25351 ! mevalonic acid relationship: is_conjugate_acid_of CHEBI:18790 ! (S)-mevalonate relationship: is_enantiomer_of CHEBI:17710 ! (R)-mevalonic acid [Term] id: CHEBI:28881 name: 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose alt_id: CHEBI:7212 def: "A N-acetylmuramate that has formula C11H18NO8." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1/fC11H18NO8/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-YXIUEQBYDO" RELATED InChIKey [ChEBI:] synonym: "N-Acetylmuramate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02713 "KEGG COMPOUND" is_a: CHEBI:47978 ! N-acetylmuramate relationship: is_conjugate_base_of CHEBI:21615 ! 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose [Term] id: CHEBI:28882 name: 2-benzoylsuccinyl-CoA alt_id: CHEBI:22734 alt_id: CHEBI:3042 synonym: "2-Benzoylsuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-oxo-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoylsuccinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,24-,25-,26+,30-/m1/s1/f/h34-35,41,48-49,51,53H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SGNPJINSCKFITG-QQBBVFPSDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C09820 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28883 name: quinoline-4,8-diol alt_id: CHEBI:1759 alt_id: CHEBI:26505 def: "A dihydroxyquinoline that has formula C9H7NO2." [] synonym: "4,8-Dihydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYELIMVFIITPER-WXRBYKJCCO" RELATED InChIKey [ChEBI:] synonym: "Oc1ccnc2c(O)cccc12" RELATED SMILES [ChEBI:] synonym: "quinoline-4,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinoline-4,8-diol" EXACT [KEGG COMPOUND:] xref: Beilstein:129547 "Beilstein Registry Number" xref: KEGG COMPOUND:C05637 "KEGG COMPOUND" is_a: CHEBI:26507 ! dihydroxyquinoline [Term] id: CHEBI:28884 name: N-phenylacetamide alt_id: CHEBI:109953 alt_id: CHEBI:22164 alt_id: CHEBI:7331 def: "An acetamide that has formula C8H9NO." [] synonym: "acetamidobenzene" RELATED [ChemIDplus:] synonym: "Acetanilid" RELATED [ChemIDplus:] synonym: "Acetanilide" RELATED [KEGG COMPOUND:] synonym: "acetic acid anilide" RELATED [ChemIDplus:] synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZERHIULMFGESH-BGGKNDAXCW" RELATED InChIKey [ChEBI:] synonym: "N-acetylaminobenzene" RELATED [NIST Chemistry WebBook:] synonym: "N-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Phenylacetamide" EXACT [KEGG COMPOUND:] xref: Beilstein:606468 "Beilstein Registry Number" xref: ChemIDplus:103-84-4 "CAS Registry Number" xref: Gmelin:82833 "Gmelin Registry Number" xref: KEGG COMPOUND:103-84-4 "CAS Registry Number" xref: KEGG COMPOUND:C07565 "KEGG COMPOUND" xref: NIST Chemistry WebBook:103-84-4 "CAS Registry Number" xref: UM-BBD:c0657 "UM-BBD compID" is_a: CHEBI:22160 ! acetamides [Term] id: CHEBI:28885 name: butan-1-ol alt_id: CHEBI:113440 alt_id: CHEBI:22936 alt_id: CHEBI:39632 alt_id: CHEBI:612 def: "An alkyl alcohol that has formula C4H10O." [] synonym: "1-BUTANOL" RELATED [PDBeChem:] synonym: "1-Butanol" RELATED [KEGG COMPOUND:] synonym: "1-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxybutane" RELATED [NIST Chemistry WebBook:] synonym: "BuOH" RELATED [IUPAC:] synonym: "butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LRHPLDYGYMQRHN-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "n-butan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "n-Butanol" RELATED [KEGG COMPOUND:] synonym: "n-butyl alcohol" RELATED [ChemIDplus:] synonym: "n-Butylalkohol" RELATED [ChEBI:] synonym: "propyl carbinol" RELATED [ChemIDplus:] xref: Beilstein:969148 "Beilstein Registry Number" xref: ChemIDplus:71-36-3 "CAS Registry Number" xref: Gmelin:25753 "Gmelin Registry Number" xref: KEGG COMPOUND:C06142 "KEGG COMPOUND" xref: NIST Chemistry WebBook:71-36-3 "CAS Registry Number" xref: PDBeChem:1BO "PDBeChem" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol [Term] id: CHEBI:28886 name: p-mercuribenzoic acid alt_id: CHEBI:10628 alt_id: CHEBI:20436 alt_id: CHEBI:49729 def: "A mercuribenzoic acid that has formula C7H5HgO2." [] synonym: "(4-carboxyphenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "4-mercuribenzoic acid" RELATED [ChEBI:] synonym: "C7H5HgO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/f/h8H;" RELATED InChI [ChEBI:] synonym: "InChIKey=FVFZSVRSDNUCGG-LUXJPWOACB" RELATED InChIKey [ChEBI:] synonym: "MERCURIBENZOIC ACID" RELATED [PDBeChem:] synonym: "OC(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] xref: PDBeChem:MBO "PDBeChem" is_a: CHEBI:25194 ! mercuribenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:20435 ! p-mercuribenzoate [Term] id: CHEBI:28887 name: dimethyl ether alt_id: CHEBI:23799 alt_id: CHEBI:291623 alt_id: CHEBI:6844 def: "An ether that has formula C2H6O." [] synonym: "(CH3)2O" RELATED [NIST Chemistry WebBook:] synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CH3-O-CH3" RELATED [IUPAC:] synonym: "COC" RELATED SMILES [ChEBI:] synonym: "Dimethyl ether" EXACT [KEGG COMPOUND:] synonym: "dimethyl oxide" RELATED [ChemIDplus:] synonym: "InChI=1/C2H6O/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LCGLNKUTAGEVQW-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "methoxymethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Methoxymethane" RELATED [KEGG COMPOUND:] synonym: "methyl ether" RELATED [ChemIDplus:] synonym: "oxybismethane" RELATED [ChemIDplus:] xref: ChemIDplus:115-10-6 "CAS Registry Number" xref: KEGG COMPOUND:115-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C11144 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-10-6 "CAS Registry Number" xref: UM-BBD:c0147 "UM-BBD compID" is_a: CHEBI:25698 ! ether [Term] id: CHEBI:28888 name: trichloroepoxyethane alt_id: CHEBI:27100 alt_id: CHEBI:9382 def: "An epoxide that has formula C2HCl3O." [] synonym: "1,1,2-trichloroepoxyethane" RELATED [ChemIDplus:] synonym: "2,2,3-trichlorooxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1OC1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "epoxy-1,1,2-trichloroethane" RELATED [ChemIDplus:] synonym: "InChI=1/C2HCl3O/c3-1-2(4,5)6-1/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMMXCVYESRODNH-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "TCE epoxide" RELATED [KEGG COMPOUND:] synonym: "trichloro-oxirane" RELATED [ChemIDplus:] synonym: "trichloroepoxyethane" EXACT [ChemIDplus:] synonym: "Trichloroethylene epoxide" RELATED [KEGG COMPOUND:] xref: Beilstein:1340627 "Beilstein Registry Number" xref: ChEBI:c0010 "UM-BBD compID" xref: ChemIDplus:16967-79-6 "CAS Registry Number" xref: KEGG COMPOUND:16967-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C11148 "KEGG COMPOUND" is_a: CHEBI:32955 ! epoxide [Term] id: CHEBI:28889 name: 5,6,7,8-tetrahydropteridine alt_id: CHEBI:12077 alt_id: CHEBI:20507 alt_id: CHEBI:9487 def: "A pteridine that has formula C6H8N4." [] synonym: "5,6,7,8-tetrahydropteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8-Tetrahydropteridine" EXACT [KEGG COMPOUND:] synonym: "C1CNc2ncncc2N1" RELATED SMILES [ChEBI:] synonym: "C6H8N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IDAICLIJTRXNER-BGGKNDAXCR" RELATED InChIKey [ChEBI:] synonym: "Tetrahydropteridine" RELATED [KEGG COMPOUND:] xref: Beilstein:134888 "Beilstein Registry Number" xref: ChemIDplus:10593-78-9 "CAS Registry Number" xref: KEGG COMPOUND:C05650 "KEGG COMPOUND" is_a: CHEBI:26373 ! pteridines relationship: has_role CHEBI:23357 ! cofactor [Term] id: CHEBI:28890 name: coenzyme B alt_id: CHEBI:12434 alt_id: CHEBI:12534 alt_id: CHEBI:14009 alt_id: CHEBI:21474 alt_id: CHEBI:23350 alt_id: CHEBI:46031 alt_id: CHEBI:7093 def: "A threonine derivative that has formula C11H22NO7PS." [] synonym: "(2S,3R)-2-[(7-mercaptoheptanoyl)amino]-3-(phosphonooxy)butanoic acid" RELATED [ChEBI:] synonym: "(2S,3R)-3-phosphonooxy-2-[(7-sulfanylheptanoyl)amino]butanoic acid" RELATED [IUPAC:] synonym: "7-mercaptoheptanoyl-O-phospho-L-threonine" RELATED [ChemIDplus:] synonym: "7-mercaptoheptanoylthreonine phosphate" RELATED [ChemIDplus:] synonym: "7-thioheptanoyl-threonine O-phosphate" RELATED [ChemIDplus:] synonym: "C11H22NO7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "CoB" RELATED [UniProt:] synonym: "Coenzyme B" EXACT [KEGG COMPOUND:] synonym: "HTP" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1/f/h12,14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJSVEVEEGOEBZ-BCZDRALKDK" RELATED InChIKey [ChEBI:] synonym: "MHTP" RELATED [ChemIDplus:] synonym: "N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate" RELATED [IUBMB:] synonym: "N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-(7-Mercaptoheptanoyl)threonine O3-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine" RELATED [IUBMB:] synonym: "N-(7-sulfanylheptanoyl)-3-phospho-L-threonine" RELATED [IUBMB:] synonym: "N-(7-sulfanylheptanoyl)-L-threonine 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:104302-77-4 "CAS Registry Number" xref: KEGG COMPOUND:C04628 "KEGG COMPOUND" xref: PDBeChem:TP7 "PDBeChem" is_a: CHEBI:26987 ! threonine derivative relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_acid_of CHEBI:58596 ! coenzyme B(3-) [Term] id: CHEBI:28891 name: oxanthrene alt_id: CHEBI:23678 alt_id: CHEBI:4497 def: "A heteranthrene that has formula C12H8O2." [] synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "dibenzo[1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo[1,4]dioxine" RELATED [IUPAC:] synonym: "dibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo[b,e][1,4]dioxine" RELATED [IUPAC:] synonym: "dibenzodioxin" RELATED [ChemIDplus:] synonym: "diphenylene dioxide" RELATED [ChemIDplus:] synonym: "InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFBOHOGPQUYFRF-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O1c2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:] synonym: "oxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenodioxin" RELATED [NIST Chemistry WebBook:] xref: Beilstein:143227 "Beilstein Registry Number" xref: ChemIDplus:262-12-4 "CAS Registry Number" xref: Gmelin:280302 "Gmelin Registry Number" xref: KEGG COMPOUND:262-12-4 "CAS Registry Number" xref: KEGG COMPOUND:C07732 "KEGG COMPOUND" xref: NIST Chemistry WebBook:262-12-4 "CAS Registry Number" xref: UM-BBD:c0426 "UM-BBD compID" is_a: CHEBI:23825 ! dibenzodioxine is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:36680 ! heteranthrene is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:28892 name: ganglioside alt_id: CHEBI:26669 alt_id: CHEBI:36525 alt_id: CHEBI:5274 synonym: "Ganglioside" EXACT [KEGG COMPOUND:] synonym: "gangliosides" RELATED [ChEBI:] synonym: "gangliosides" RELATED [LIPID MAPS:] synonym: "sialoglycosphingolipids" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01808 "KEGG COMPOUND" xref: LIPID MAPS:LMSP0601 "LIPID MAPS class" is_a: CHEBI:17761 ! ceramide is_a: CHEBI:36526 ! acidic glycosphingolipid [Term] id: CHEBI:28894 name: 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:19011 alt_id: CHEBI:600 def: "A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine where the 2-O-acyl component is specifed as arachidonoyl." [] synonym: "1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-alkyl-2-arachidonyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] synonym: "1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C28H50NO7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO[*])COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05208 "KEGG COMPOUND" is_a: CHEBI:36702 ! 2-acyl-1-alkyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:28895 name: 3'-UMP alt_id: CHEBI:1361 alt_id: CHEBI:27229 alt_id: CHEBI:46259 alt_id: CHEBI:556513 def: "A pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase." [] synonym: "3'-UMP" EXACT [KEGG COMPOUND:] synonym: "3'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H13N2O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FOGRQMPFHUHIGU-UUVCVCPKDT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Uridine 3'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Uridine 3'-phosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:84-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C01368 "KEGG COMPOUND" is_a: CHEBI:27237 ! uridine phosphate is_a: CHEBI:37018 ! pyrimidine ribonucleoside 3'-monophosphate [Term] id: CHEBI:28897 name: pentadecane alt_id: CHEBI:25466 alt_id: CHEBI:44175 alt_id: CHEBI:7973 def: "An alkane that has formula C15H32." [] synonym: "C15H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]13-CH3" RELATED [IUPAC:] synonym: "InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YCOZIPAWZNQLMR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "n-Pentadecane" RELATED [KEGG COMPOUND:] synonym: "Pentadecane" EXACT [KEGG COMPOUND:] synonym: "PENTADECANE" EXACT [PDBeChem:] synonym: "Pentadekan" RELATED [ChEBI:] xref: ChemIDplus:1698194 "Beilstein Registry Number" xref: ChemIDplus:629-62-9 "CAS Registry Number" xref: KEGG COMPOUND:629-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C08388 "KEGG COMPOUND" xref: LIPID MAPS:LMFA11000006 "LIPID MAPS instance" xref: NIST Chemistry WebBook:629-62-9 "CAS Registry Number" xref: PDBeChem:MYS "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:28898 name: P(1),P(5)-bis(5'-adenosyl) pentaphosphate alt_id: CHEBI:22002 alt_id: CHEBI:3120 alt_id: CHEBI:440717 def: "A nucleoside pentaphosphate compound having 5'-adenosyl residues at the P(1)- and P(5)-positions." [] synonym: "adenosine(5')pentaphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(5'-adenosyl) pentaphosphate" RELATED [KEGG COMPOUND:] synonym: "C20H29N10O22P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37,39,41,43H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIMACDRJUANHTJ-FZNNHDARDQ" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "P(1),P(5)-Di(adenosine-5'-)pentaphosphate" RELATED [ChemIDplus:] synonym: "P1,P5-Bis(5'-adenosyl) pentaphosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:604343 "Beilstein Registry Number" xref: ChemIDplus:50304-44-4 "CAS Registry Number" xref: KEGG COMPOUND:C04058 "KEGG COMPOUND" is_a: CHEBI:37096 ! adenosine 5'-phosphate is_a: CHEBI:37102 ! nucleoside pentaphosphate relationship: has_role CHEBI:50514 ! vasoconstrictor agent [Term] id: CHEBI:28899 name: nigeran alt_id: CHEBI:24254 alt_id: CHEBI:7568 is_a: CHEBI:25541 ! nigerans [Term] id: CHEBI:28900 name: N-alkylphthalic monoamide alt_id: CHEBI:13670 alt_id: CHEBI:26097 alt_id: CHEBI:8175 synonym: "C8H6NO3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-alkylphthalic monoamides" RELATED [ChEBI:] synonym: "Phthalyl (N substituted) amide" RELATED [KEGG COMPOUND:] synonym: "phthalylamide" RELATED [UniProt:] synonym: "Phthalylamide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06374 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29069 ! phthalic acid [Term] id: CHEBI:28901 name: busulfan alt_id: CHEBI:156644 alt_id: CHEBI:18936 alt_id: CHEBI:3225 def: "A methanesulfonate ester that has formula C6H14O6S2." [] synonym: "1,4-Bis(methanesulfonoxy)butane" RELATED [ChemIDplus:] synonym: "1,4-Butanediol dimethanesulfonate" RELATED [ChemIDplus:] synonym: "1,4-Dimesyloxybutane" RELATED [ChemIDplus:] synonym: "1,4-Dimethanesulfonoxybutane" RELATED [ChemIDplus:] synonym: "Busulfan" EXACT [KEGG DRUG:] synonym: "butane-1,4-diyl dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O6S2" RELATED FORMULA [KEGG DRUG:] synonym: "CS(=O)(=O)OCCCCOS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=COVZYZSDYWQREU-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Myleran (TN)" RELATED [KEGG DRUG:] synonym: "Tetramethylene bis(methanesulfonate)" RELATED [ChemIDplus:] xref: Beilstein:1791786 "Beilstein Registry Number" xref: ChemIDplus:55-98-1 "CAS Registry Number" xref: KEGG DRUG:55-98-1 "CAS Registry Number" xref: KEGG DRUG:D00248 "KEGG DRUG" is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:28902 name: N-phenylhydroxylamine alt_id: CHEBI:11112 alt_id: CHEBI:24710 alt_id: CHEBI:274802 alt_id: CHEBI:7299 def: "A derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent." [] synonym: "(Hydroxyamino)benzene" RELATED [KEGG COMPOUND:] synonym: "C6H7NO" RELATED FORMULA [ChEBI:] synonym: "Hydroxylaminobenzene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKRZKMFTZCFYGB-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N-hydroxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "N-hydroxybenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "N-hydroxylaniline" RELATED [ChEBI:] synonym: "N-phenylhydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "ONc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylhydroxylamine" RELATED [ChemIDplus:] xref: Beilstein:507174 "Beilstein Registry Number" xref: ChEBI:c0315 "UM-BBD compID" xref: ChemIDplus:100-65-2 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: Gmelin:101500 "Gmelin Registry Number" xref: KEGG COMPOUND:100-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C02720 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-65-2 "CAS Registry Number" is_a: CHEBI:35323 ! N-substituted amine [Term] id: CHEBI:28903 name: decan-1-ol alt_id: CHEBI:10605 alt_id: CHEBI:133075 alt_id: CHEBI:23569 alt_id: CHEBI:41909 def: "A fatty alcohol that has formula C10H22O." [] synonym: "1-Decanol" RELATED [KEGG COMPOUND:] synonym: "C10H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "capric alcohol" RELATED [NIST Chemistry WebBook:] synonym: "caprinic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "CCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "decan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MWKFXSUHUHTGQN-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "n-decan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "n-Decanol" RELATED [KEGG COMPOUND:] synonym: "n-decyl alcohol" RELATED [ChemIDplus:] synonym: "nonylcarbinol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1735221 "Beilstein Registry Number" xref: ChemIDplus:112-30-1 "CAS Registry Number" xref: Gmelin:218613 "Gmelin Registry Number" xref: KEGG COMPOUND:112-30-1 "CAS Registry Number" xref: KEGG COMPOUND:C01633 "KEGG COMPOUND" xref: LIPID MAPS:LMFA05000062 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-30-1 "CAS Registry Number" is_a: CHEBI:24026 ! fatty alcohol [Term] id: CHEBI:28904 name: N-formylisoglutamic acid alt_id: CHEBI:24095 alt_id: CHEBI:5155 def: "A 1,5-dicarboxylic acid compound having a 3-formamido substituent." [] synonym: "3-formamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO5/c8-3-7-4(1-5(9)10)2-6(11)12/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=QXAHNKVDGAGBNU-CUNNJMNPCD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(CC(O)=O)NC=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24079 ! formamides is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:17859 ! glutaric acid [Term] id: CHEBI:28905 name: prop-2-yn-1-ol alt_id: CHEBI:1272 alt_id: CHEBI:26277 def: "A propynol that has formula C3H4O." [] synonym: "1-Hydroxy-2-propyne" RELATED [KEGG COMPOUND:] synonym: "1-Propyn-3-ol" RELATED [KEGG COMPOUND:] synonym: "1-Propyn-3-yl alcohol" RELATED [KEGG COMPOUND:] synonym: "2-Propyn-1-ol" RELATED [KEGG COMPOUND:] synonym: "2-Propynol" RELATED [KEGG COMPOUND:] synonym: "2-Propynyl alcohol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-1-propyne" RELATED [KEGG COMPOUND:] synonym: "3-Propynol" RELATED [KEGG COMPOUND:] synonym: "Acetylene carbinol" RELATED [ChemIDplus:] synonym: "Acetylenylcarbinol" RELATED [ChemIDplus:] synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethynylcarbinol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H4O/c1-2-3-4/h1,4H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVDSBUOJIPERQY-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Methanol, ethynyl-" RELATED [ChemIDplus:] synonym: "NA 1986" RELATED [KEGG COMPOUND:] synonym: "OCC#C" RELATED SMILES [ChEBI:] synonym: "Prop-2-in-1-ol" RELATED [KEGG COMPOUND:] synonym: "prop-2-yn-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Prop-2-yn-1-ol" EXACT [KEGG COMPOUND:] synonym: "Prop-2-yne-1-ol" RELATED [KEGG COMPOUND:] synonym: "Propargyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Propynyl alcohol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:107-19-7 "CAS Registry Number" xref: KEGG COMPOUND:107-19-7 "CAS Registry Number" xref: KEGG COMPOUND:C05986 "KEGG COMPOUND" is_a: CHEBI:26313 ! propynol [Term] id: CHEBI:28906 name: protoanemonin alt_id: CHEBI:20447 alt_id: CHEBI:8585 def: "A butenolide that has formula C5H4O2." [] synonym: "4-Methylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "5-methylene-2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methylenefuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "cis-4-Methylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RNYZJZKPGHQTJR-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Protoanemonin" EXACT [KEGG COMPOUND:] xref: Beilstein:105670 "Beilstein Registry Number" xref: ChemIDplus:108-28-1 "CAS Registry Number" xref: KEGG COMPOUND:108-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C07090 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-28-1 "CAS Registry Number" xref: UM-BBD:c0298 "UM-BBD compID" is_a: CHEBI:50523 ! butenolide [Term] id: CHEBI:28907 name: 1,3-bisphosphoglyceric acid alt_id: CHEBI:19307 alt_id: CHEBI:19325 alt_id: CHEBI:873 def: "A bisphosphoglyceric acid that has formula C3H8O10P2." [] synonym: "2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQLQCAXBUHEAZ-RWPUQTAPCQ" RELATED InChIKey [ChEBI:] synonym: "OC(COP(O)(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:22902 ! bisphosphoglyceric acid relationship: has_functional_parent CHEBI:33508 ! glyceric acid relationship: is_conjugate_acid_of CHEBI:19324 ! 2,3-bisphosphoglycerate [Term] id: CHEBI:28908 name: bambermycin alt_id: CHEBI:25360 alt_id: CHEBI:5075 def: "A glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage." [] synonym: "(2S,3S,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-({(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-4-(carbamoyloxy)-6-({[(2R)-2-carboxy-2-{[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylenenonadeca-2,6,13,17-tetraen-1-yl]oxy}ethoxy](hydroxy)phosphoryl}oxy)-3-hydroxy-3-methyltetrahydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bambermicina" RELATED INN [ChemIDplus:] synonym: "Bambermycin" EXACT [KEGG COMPOUND:] synonym: "Bambermycine" RELATED INN [ChemIDplus:] synonym: "Bambermycins" RELATED [ChemIDplus:] synonym: "Bambermycins [USAN]" RELATED [ChemIDplus:] synonym: "Bambermycinum" RELATED INN [ChEBI:] synonym: "C69H107N4O35P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\\C=C(/C)CC\\C=C\\C(C)(C)CCC(=C)C\\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "Flavomycin" RELATED [KEGG COMPOUND:] synonym: "Flavophospholipol" RELATED [ChemIDplus:] synonym: "InChI=1/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1/f/h71-73,88,90,94H,70H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PERZMHJGZKHNGU-IYDUGSQKDN" RELATED InChIKey [ChEBI:] synonym: "Moenomycin" RELATED [ChemIDplus:] synonym: "Moenomycin a" RELATED [ChemIDplus:] synonym: "Moenomycin A" RELATED [KEGG COMPOUND:] xref: Beilstein:3548899 "Beilstein Registry Number" xref: Beilstein:5237474 "Beilstein Registry Number" xref: ChemIDplus:11015-37-5 "CAS Registry Number" xref: KEGG COMPOUND:11015-37-5 "CAS Registry Number" xref: KEGG COMPOUND:C06765 "KEGG COMPOUND" xref: KEGG DRUG:D03050 "KEGG DRUG" xref: Patent:US3674866 "Patent" is_a: CHEBI:24397 ! glycophospholipid relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:28909 name: rovrol alt_id: CHEBI:24871 alt_id: CHEBI:8902 synonym: "3-(3,5-dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin" RELATED [NIST Chemistry WebBook:] synonym: "3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)-imidazolidine-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" RELATED [UM-BBD:] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" RELATED [ChemIDplus:] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxoimidazolidine-1-carboxamide" RELATED [IUPAC:] synonym: "3-(3,5-dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide" RELATED [ChemIDplus:] synonym: "3-(3,5-dichlorophenyl)hydantoin-1-carboxylic acid isopropylamide" RELATED [ChemIDplus:] synonym: "CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONUFESLQCSAYKA-WYUMXYHSCC" RELATED InChIKey [ChEBI:] synonym: "Iprodione" RELATED [KEGG COMPOUND:] synonym: "Rovrol" EXACT [KEGG COMPOUND:] xref: Beilstein:895003 "Beilstein Registry Number" xref: ChemIDplus:36734-19-7 "CAS Registry Number" xref: KEGG COMPOUND:36734-19-7 "CAS Registry Number" xref: KEGG COMPOUND:C11208 "KEGG COMPOUND" xref: NIST Chemistry WebBook:36734-19-7 "CAS Registry Number" xref: UM-BBD:c0635 "UM-BBD compID" is_a: CHEBI:24628 ! imidazolidine-2,4-dione [Term] id: CHEBI:28910 name: 1-phosphatidyl-myo-inositol 4,5-bisphosphate alt_id: CHEBI:14796 alt_id: CHEBI:26028 alt_id: CHEBI:8127 synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04637 "KEGG COMPOUND" is_a: CHEBI:37328 ! phosphatidylinositol bisphosphate relationship: is_conjugate_acid_of CHEBI:58597 ! 1-phosphatidyl-myo-inositol 4,5-bisphosphate(4-) [Term] id: CHEBI:28911 name: cob(III)alamin alt_id: CHEBI:10006 alt_id: CHEBI:23332 def: "A cobalamin that has formula C62H88CoN13O14P." [] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N]([Co++]N1\\C3=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)c1cc(C)c(C)cc41" RELATED SMILES [ChEBI:] synonym: "alpha-(5,6-dimethylbenzimidazolyl)cobamide" RELATED [CBN:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "Cbl" RELATED [CBN:] synonym: "cob(III)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "Cob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "Cobalamin (III)" RELATED [KEGG COMPOUND:] synonym: "cobalamin(1+)" RELATED [ChemIDplus:] synonym: "cobalamin(III)" RELATED [ChEBI:] synonym: "InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H88N13O14P.Co/h69H,63-68H2;/q-2;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:] synonym: "InChIKey=NSLAUEAQDBERRV-QFKCERQADT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13408-78-1 "CAS Registry Number" xref: COMe:MOL000035 "COMe" xref: Gmelin:2291945 "Gmelin Registry Number" xref: KEGG COMPOUND:C05776 "KEGG COMPOUND" is_a: CHEBI:30411 ! cobalamin [Term] id: CHEBI:28912 name: limit dextrin alt_id: CHEBI:25039 alt_id: CHEBI:6462 def: "Limit dextrin is the remaining polymer produced by enzymatic hydrolysis of amylopectine with an amylase." [] synonym: "Limit dextrin" EXACT [KEGG COMPOUND:] synonym: "limit dextrins" RELATED [ChEBI:] xref: KEGG COMPOUND:C02049 "KEGG COMPOUND" is_a: CHEBI:23652 ! dextrins [Term] id: CHEBI:28913 name: Leaf aldehyde alt_id: CHEBI:18539 alt_id: CHEBI:6399 is_a: CHEBI:19591 ! 2-hexenal [Term] id: CHEBI:28914 name: 1-acyl-sn-glycero-3-phospho-D-myo-inositol alt_id: CHEBI:18990 alt_id: CHEBI:589 def: "A 1-acylglycerophosphoinositol in which sn-glycerol, acylated at O(1), is linked through a phospho group at O(3) to O(1) of D-myo-inositol." [] synonym: "1-Acyl-sn-glycero-3-phosphoinositol" RELATED [KEGG COMPOUND:] synonym: "1-{[{[(2R)-3-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C10H18O12PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03819 "KEGG COMPOUND" is_a: CHEBI:16617 ! 1-acylglycerophosphoinositol relationship: is_conjugate_acid_of CHEBI:58598 ! 1-acyl-sn-glycero-3-phospho-D-myo-inositol(1-) [Term] id: CHEBI:28915 name: phosphonomycin alt_id: CHEBI:24100 alt_id: CHEBI:8159 is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:44976 ! phosphonic acid relationship: has_role CHEBI:26083 ! phosphorus containing antibiotics [Term] id: CHEBI:28917 name: dihydromyricetin alt_id: CHEBI:23755 alt_id: CHEBI:4576 synonym: "ampelopsin" RELATED [ChEBI:] synonym: "C15H12O8" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:] synonym: "rel-(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4269977 "Beilstein Registry Number" is_a: CHEBI:38744 ! hexahydroxyflavanone is_a: CHEBI:48025 ! 3',5'-dihydroxyflavanone is_a: CHEBI:48039 ! dihydroflavonol [Term] id: CHEBI:28918 name: (R)-adrenaline alt_id: CHEBI:128976 alt_id: CHEBI:1942 alt_id: CHEBI:23928 def: "An adrenaline that has formula C9H13NO3." [] synonym: "(-)-(R)-epinephrine" RELATED [ChemIDplus:] synonym: "(-)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "(-)-adrenaline" RELATED [IUPHAR:] synonym: "(R)-(-)-Adnephrine" RELATED [KEGG COMPOUND:] synonym: "(R)-(-)-adrenaline" RELATED [ChEBI:] synonym: "(R)-(-)-Adrenaline" RELATED [KEGG COMPOUND:] synonym: "(R)-(-)-Epinephrine" RELATED [KEGG COMPOUND:] synonym: "(R)-(-)-Epirenamine" RELATED [KEGG COMPOUND:] synonym: "4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Adrenalin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Adrenalin" RELATED [NIST Chemistry WebBook:] synonym: "adrenaline" RELATED [NIST Chemistry WebBook:] synonym: "adrenaline" RELATED [ChEBI:] synonym: "C9H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "epinefrina" RELATED INN [ChemIDplus:] synonym: "Epinephrin" RELATED [ChEBI:] synonym: "epinephrine" RELATED INN [ChemIDplus:] synonym: "epinephrine" RELATED INN [ChEBI:] synonym: "epinephrinum" RELATED INN [ChemIDplus:] synonym: "Epipen" RELATED BRAND_NAME [DrugBank:] synonym: "Epipen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Epipen JR" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCTWMZQNUQWSLP-VIFPVBQEBW" RELATED InChIKey [ChEBI:] synonym: "L-Adrenaline" RELATED [KEGG COMPOUND:] synonym: "levoepinephrine" RELATED [IUPHAR:] synonym: "Primatene" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:2368277 "Beilstein Registry Number" xref: ChemIDplus:51-43-4 "CAS Registry Number" xref: DrugBank:DB00668 "DrugBank" xref: KEGG COMPOUND:51-43-4 "CAS Registry Number" xref: KEGG COMPOUND:C00788 "KEGG COMPOUND" xref: KEGG DRUG:D00095 "KEGG DRUG" xref: NIST Chemistry WebBook:51-43-4 "CAS Registry Number" is_a: CHEBI:33568 ! adrenaline relationship: has_role CHEBI:24621 ! hormone relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:37886 ! adrenergic agonist relationship: is_enantiomer_of CHEBI:40751 ! (S)-adrenaline [Term] id: CHEBI:28919 name: estrone 3-glucosiduronic acid alt_id: CHEBI:23973 alt_id: CHEBI:42342 alt_id: CHEBI:4872 def: "A steroid glucosiduronic acid that has formula C24H30O8." [] synonym: "17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "C24H30O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Estrone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Estrone glucuronide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJAZVHYPASAQKM-LZIOXDSHDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:2479-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C11133 "KEGG COMPOUND" xref: LIPID MAPS:LMST05010011 "LIPID MAPS instance" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:17263 ! estrone [Term] id: CHEBI:28920 name: N-acetylmuramoyl-L-alanine alt_id: CHEBI:21541 alt_id: CHEBI:7213 def: "A glyco-amino acid compound consisting of an N-acetylmuramoyl group attached to L-alanine via an amide linkage." [] synonym: "2-acetamido-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24N2O9" RELATED FORMULA [ChEBI:] synonym: "C14H24N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1/f/h15-16,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMUIFDBEVJCQA-JOKOXXJYDF" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-muramoyl-L-alanine" RELATED [KEGG COMPOUND:] synonym: "N-Acetylmuramoyl-Ala" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02999 "KEGG COMPOUND" is_a: CHEBI:35258 ! glyco-amino acid [Term] id: CHEBI:28921 name: 7-methyladenine alt_id: CHEBI:21899 alt_id: CHEBI:2273 is_a: CHEBI:25272 ! methyladenine [Term] id: CHEBI:28922 name: prostaglandin F2beta alt_id: CHEBI:26326 alt_id: CHEBI:8517 def: "A prostaglandins Fbeta that has formula C20H34O5." [] synonym: "(5Z,13E,15S)-9beta,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer" RELATED [KEGG COMPOUND:] synonym: "9beta,11alpha-PGF2a" RELATED [KEGG COMPOUND:] synonym: "9beta,11alpha-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-BJGYHLFTDA" RELATED InChIKey [ChEBI:] synonym: "PGF2b" RELATED [KEGG COMPOUND:] synonym: "PGF2beta" RELATED [LIPID MAPS:] synonym: "PGF2beta" RELATED [KEGG COMPOUND:] synonym: "Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2-beta" RELATED [ChemIDplus:] synonym: "Prostaglandin F2b" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2beta" EXACT [KEGG COMPOUND:] xref: ChemIDplus:4510-16-1 "CAS Registry Number" xref: KEGG COMPOUND:4510-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C02314 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010025 "LIPID MAPS instance" is_a: CHEBI:36067 ! prostaglandins Fbeta [Term] id: CHEBI:28924 name: 3-aminophenol alt_id: CHEBI:105425 alt_id: CHEBI:10585 alt_id: CHEBI:19965 def: "The one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group." [] synonym: "3-aminophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminophenol" EXACT [KEGG COMPOUND:] synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWLKGDAVCFYWJK-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "m-Aminophenol" RELATED [KEGG COMPOUND:] synonym: "m-hydroxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "Nc1cccc(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:636059 "Beilstein Registry Number" xref: ChemIDplus:591-27-5 "CAS Registry Number" xref: CiteXplore:1395635 "PubMed citation" xref: Gmelin:2913 "Gmelin Registry Number" xref: KEGG COMPOUND:591-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C05058 "KEGG COMPOUND" xref: NIST Chemistry WebBook:591-27-5 "CAS Registry Number" is_a: CHEBI:28829 ! aminophenol [Term] id: CHEBI:28925 name: mechlorethamine alt_id: CHEBI:101470 alt_id: CHEBI:25557 alt_id: CHEBI:6708 def: "A nitrogen mustard that has formula C5H11Cl2N." [] synonym: "2,2'-dichloro-N-methyldiethylamine" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta,beta'-dichlorodiethyl-N-methylamine" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-chloroethyl)methylamine" RELATED [NIST Chemistry WebBook:] synonym: "bis(beta-chloroethyl)methylamine" RELATED [NIST Chemistry WebBook:] synonym: "C5H11Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlormethine" RELATED [ChemIDplus:] synonym: "CN(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAWPXGHAZFHHAD-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Mechlorethamine" EXACT [KEGG COMPOUND:] synonym: "methylbis(2-chloroethyl)amine" RELATED [ChemIDplus:] synonym: "methylbis(beta-chloroethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-bis(2-chloroethyl)amine" RELATED [ChemIDplus:] synonym: "N-methyl-bis(beta-chloroethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen mustard" RELATED [ChemIDplus:] xref: ChemIDplus:51-75-2 "CAS Registry Number" xref: KEGG COMPOUND:51-75-2 "CAS Registry Number" xref: KEGG COMPOUND:C07115 "KEGG COMPOUND" xref: NIST Chemistry WebBook:51-75-2 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37598 ! nitrogen mustard relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:28927 name: sakuranetin alt_id: CHEBI:25487 alt_id: CHEBI:544868 alt_id: CHEBI:545799 alt_id: CHEBI:583583 alt_id: CHEBI:584545 alt_id: CHEBI:608541 alt_id: CHEBI:8999 def: "A monomethoxyflavanone that has formula C16H14O5." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-4',5-dihydroxy-7-methoxyflavanone" RELATED [ChemIDplus:] synonym: "(S)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "4',5-dihydroxy-7-methoxyflavanone" RELATED [IUPHAR:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one" RELATED [IUPHAR:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLBK" RELATED InChIKey [ChEBI:] synonym: "Naringenin 7-methyl ether" RELATED [KEGG COMPOUND:] synonym: "Sakuranetin" EXACT [KEGG COMPOUND:] xref: Beilstein:92466 "Beilstein Registry Number" xref: ChemIDplus:2957-21-3 "CAS Registry Number" xref: KEGG COMPOUND:2957-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C09833 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12140571 "LIPID MAPS instance" is_a: CHEBI:38738 ! monomethoxyflavanone is_a: CHEBI:38749 ! dihydroxyflavanone relationship: has_functional_parent CHEBI:17846 ! (S)-naringenin [Term] id: CHEBI:28928 name: angelicin alt_id: CHEBI:181551 alt_id: CHEBI:24918 alt_id: CHEBI:2717 def: "A furanocoumarin that has formula C11H6O3." [] synonym: "2H-furo[2,3-h]chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Angelicin" EXACT [KEGG COMPOUND:] synonym: "C11H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDROKJSWHURZGO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Isopsoralen" RELATED [KEGG COMPOUND:] synonym: "O=c1ccc2ccc3occc3c2o1" RELATED SMILES [ChEBI:] xref: Beilstein:153970 "Beilstein Registry Number" xref: ChemIDplus:523-50-2 "CAS Registry Number" xref: KEGG COMPOUND:523-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C09060 "KEGG COMPOUND" is_a: CHEBI:24128 ! furanocoumarin [Term] id: CHEBI:28930 name: adonitoxin alt_id: CHEBI:22269 alt_id: CHEBI:2491 def: "An alpha-L-rhamnoside that has formula C29H42O10." [] synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14,16beta-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "Adonitoxigenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Adonitoxin" EXACT [KEGG COMPOUND:] synonym: "C29H42O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARANEVHRNOGYRH-BBNLJEPRBB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17651-61-5 "CAS Registry Number" xref: KEGG COMPOUND:17651-61-5 "CAS Registry Number" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:46615 ! adonitoxigenin [Term] id: CHEBI:28931 name: adenosine 3'-monophosphate alt_id: CHEBI:1333 alt_id: CHEBI:22241 def: "An adenosine 3'-phosphate that has formula C10H14N5O7P." [] synonym: "3'-Adenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "3'-AMP" RELATED [KEGG COMPOUND:] synonym: "Adenosine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine-3'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "AMP 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LNQVTSROQXJCDD-WLZLVAIBDW" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "synadenylic acid" RELATED [ChemIDplus:] xref: Beilstein:54478 "Beilstein Registry Number" xref: ChemIDplus:84-21-9 "CAS Registry Number" xref: Gmelin:905125 "Gmelin Registry Number" xref: KEGG COMPOUND:84-21-9 "CAS Registry Number" xref: KEGG COMPOUND:C01367 "KEGG COMPOUND" is_a: CHEBI:37020 ! purine ribonucleoside 3'-monophosphate is_a: CHEBI:37097 ! adenosine 3'-phosphate [Term] id: CHEBI:28932 name: laetisaric acid alt_id: CHEBI:20810 alt_id: CHEBI:6361 is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17351 ! linoleic acid [Term] id: CHEBI:28933 name: (25R)-5beta-spirostan-3beta-ol alt_id: CHEBI:18536 alt_id: CHEBI:9174 def: "A sapogenin that has formula C27H44O3." [] synonym: "(25R)-5beta-spirostan-3beta-ol" EXACT [ChEBI:] synonym: "(25R)-5beta-Spirostan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "(25R)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMBQZIIUCVWOCD-UQHLGXRBBZ" RELATED InChIKey [ChEBI:] synonym: "Smilagenin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:126-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C08913 "KEGG COMPOUND" is_a: CHEBI:26606 ! sapogenin [Term] id: CHEBI:28934 name: vitamin D2 alt_id: CHEBI:10007 alt_id: CHEBI:23937 alt_id: CHEBI:530124 def: "A seco-ergostane that has formula C28H44O." [] synonym: "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol" RELATED [LIPID MAPS:] synonym: "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [JCBN:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "activated ergosterol" RELATED [ChemIDplus:] synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "calciferol" RELATED [NIST Chemistry WebBook:] synonym: "ercalciol" RELATED [JCBN:] synonym: "ergocalciferol" RELATED INN [ChEBI:] synonym: "Ergocalciferol" RELATED [KEGG COMPOUND:] synonym: "ergocalciferolum" RELATED INN [ChEBI:] synonym: "InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MECHNRXZTMCUDQ-RKHKHRCZBW" RELATED InChIKey [ChEBI:] synonym: "oleovitamin D2" RELATED [NIST Chemistry WebBook:] synonym: "viosterol" RELATED [ChemIDplus:] synonym: "Vitamin D2" EXACT [KEGG COMPOUND:] synonym: "Vitamina D2" RELATED [ChEBI:] xref: Beilstein:1916682 "Beilstein Registry Number" xref: ChemIDplus:50-14-6 "CAS Registry Number" xref: DrugBank:DB00153 "DrugBank" xref: Gmelin:1310395 "Gmelin Registry Number" xref: KEGG COMPOUND:50-14-6 "CAS Registry Number" xref: KEGG COMPOUND:C05441 "KEGG COMPOUND" xref: KEGG DRUG:D00187 "KEGG DRUG" xref: LIPID MAPS:LMST03010000 "LIPID MAPS instance" xref: LIPID MAPS:LMST03010001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:50-14-6 "CAS Registry Number" xref: Patent:US1680818 "Patent" xref: Patent:US1871136 "Patent" xref: Patent:US1902785 "Patent" xref: Patent:US2030792 "Patent" is_a: CHEBI:27300 ! vitamin D is_a: CHEBI:36819 ! seco-ergostane is_a: CHEBI:36853 ! hydroxy seco-steroid relationship: has_role CHEBI:33288 ! rodenticide relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: has_role CHEBI:50733 ! nutraceutical [Term] id: CHEBI:28935 name: (E)-hexadec-2-enoyl-CoA alt_id: CHEBI:10728 alt_id: CHEBI:27047 def: "A hexadec-2-enoyl-CoA that has formula C37H64N7O17P3S." [] synonym: "(2E)-Hexadecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H64N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1/f/h39-40,50-51,53,55H,38H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUPAQFRKPHPXLD-HKSRFSOMDN" RELATED InChIKey [ChEBI:] synonym: "trans-2-Hexadecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-Hexadec-2-enoyl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05272 "KEGG COMPOUND" is_a: CHEBI:52381 ! hexadec-2-enoyl-CoA relationship: has_functional_parent CHEBI:37252 ! (E)-hexadec-2-enoic acid [Term] id: CHEBI:28936 name: 2-acyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:12702 alt_id: CHEBI:19438 alt_id: CHEBI:21934 alt_id: CHEBI:6165 alt_id: CHEBI:7662 is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:28937 name: (-)-abscisic acid alt_id: CHEBI:18679 alt_id: CHEBI:18769 alt_id: CHEBI:72 def: "The (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally." [] synonym: "(-)-ABA" RELATED [KEGG COMPOUND:] synonym: "(-)-Abscisic acid" EXACT [KEGG COMPOUND:] synonym: "(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [ChEBI:] synonym: "(R)-abscisic acid" RELATED [ChEBI:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-DYPOPXJXDP" RELATED InChIKey [ChEBI:] xref: Beilstein:2698958 "Beilstein Registry Number" xref: KEGG COMPOUND:C11060 "KEGG COMPOUND" is_a: CHEBI:22152 ! abscisic acid relationship: has_role CHEBI:26158 ! phytohormone relationship: is_enantiomer_of CHEBI:2365 ! (+)-abscisic acid [Term] id: CHEBI:28938 name: ammonium alt_id: CHEBI:22534 alt_id: CHEBI:270400 alt_id: CHEBI:49783 alt_id: CHEBI:7435 def: "An onium cation that has formula H4N." [] synonym: "[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[NH4](+)" RELATED [MolBase:] synonym: "ammonium" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium" EXACT [ChEBI:] synonym: "AMMONIUM ION" RELATED [PDBeChem:] synonym: "Ammonium(1+)" RELATED [ChemIDplus:] synonym: "azanium" EXACT IUPAC_NAME [IUPAC:] synonym: "H4N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/H3N/h1H3/p+1/fH4N/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGZKDVFQNNGYKY-YMUWUXIECQ" RELATED InChIKey [ChEBI:] synonym: "NH4(+)" RELATED [IUPAC:] synonym: "NH4+" RELATED [KEGG COMPOUND:] xref: ChemIDplus:14798-03-9 "CAS Registry Number" xref: Gmelin:84 "Gmelin Registry Number" xref: KEGG COMPOUND:C01342 "KEGG COMPOUND" xref: MolBase:929 "MolBase" xref: NIST Chemistry WebBook:14798-03-9 "CAS Registry Number" xref: PDBeChem:NH4 "PDBeChem" is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:35274 ! ammonium ion is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:16134 ! ammonia [Term] id: CHEBI:28939 name: N-acetyl-L-cysteine alt_id: CHEBI:120881 alt_id: CHEBI:21548 alt_id: CHEBI:2418 alt_id: CHEBI:339018 alt_id: CHEBI:45481 alt_id: CHEBI:585428 def: "The N-acetylated derivative of natural amino acid L-cysteine." [] synonym: "(2R)-2-acetylamino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-acetylamino-3-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "(R)-mercapturic acid" RELATED [ChemIDplus:] synonym: "acetilcisteina" RELATED INN [ChemIDplus:] synonym: "Acetylcysteine" RELATED [KEGG COMPOUND:] synonym: "acetylcysteinum" RELATED INN [ChemIDplus:] synonym: "C5H9NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWKSKIMOESPYIA-JVBVHTJODB" RELATED InChIKey [ChEBI:] synonym: "L-acetylcysteine" RELATED [ChemIDplus:] synonym: "L-alpha-acetamido-beta-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "mercapturic acid" RELATED [ChemIDplus:] synonym: "N-acetyl-L-(+)-cysteine" RELATED [NIST Chemistry WebBook:] synonym: "N-ACETYL-L-CYSTEINE" EXACT [PDBeChem:] synonym: "N-acetyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylcysteine" RELATED [ChemIDplus:] xref: Beilstein:1724426 "Beilstein Registry Number" xref: ChemIDplus:616-91-1 "CAS Registry Number" xref: CiteXplore:10651166 "PubMed citation" xref: Gmelin:142554 "Gmelin Registry Number" xref: KEGG COMPOUND:616-91-1 "CAS Registry Number" xref: KEGG COMPOUND:C06809 "KEGG COMPOUND" xref: KEGG DRUG:D00221 "KEGG DRUG" xref: NIST Chemistry WebBook:616-91-1 "CAS Registry Number" xref: PDBeChem:SC2 "PDBeChem" is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:22198 ! acetylcysteine relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:28940 name: calciol alt_id: CHEBI:10008 alt_id: CHEBI:225294 alt_id: CHEBI:23170 alt_id: CHEBI:46283 def: "A vitamin D that has formula C27H44O." [] synonym: "(+)-vitamin D3" RELATED [NIST Chemistry WebBook:] synonym: "(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL" RELATED [PDBeChem:] synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [JCBN:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "activated 7-dehydrocholesterol" RELATED [ChemIDplus:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "calciol" EXACT [JCBN:] synonym: "CC" RELATED [ChemIDplus:] synonym: "Cholecalciferol" RELATED [KEGG COMPOUND:] synonym: "colecalciferol" RELATED [ChemIDplus:] synonym: "InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYSXJUFSXHHAJI-YRZJJWOYBL" RELATED InChIKey [ChEBI:] synonym: "oleovitamin D3" RELATED [NIST Chemistry WebBook:] synonym: "vitamin D3" RELATED [ChEBI:] synonym: "Vitamin D3" RELATED [LIPID MAPS:] synonym: "Vitamin D3" RELATED [KEGG COMPOUND:] xref: Beilstein:2339331 "Beilstein Registry Number" xref: ChemIDplus:67-97-0 "CAS Registry Number" xref: Gmelin:1267613 "Gmelin Registry Number" xref: KEGG COMPOUND:67-97-0 "CAS Registry Number" xref: KEGG COMPOUND:C05443 "KEGG COMPOUND" xref: LIPID MAPS:LMST03020000 "LIPID MAPS instance" xref: LIPID MAPS:LMST03020001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:67-97-0 "CAS Registry Number" xref: PDBeChem:VD3 "PDBeChem" is_a: CHEBI:27300 ! vitamin D is_a: CHEBI:36818 ! seco-cholestane is_a: CHEBI:36853 ! hydroxy seco-steroid [Term] id: CHEBI:28941 name: behenic acid alt_id: CHEBI:25463 alt_id: CHEBI:3003 def: "A straight-chain saturated fatty acid that has formula C22H44O2." [] synonym: "Behenic acid" EXACT [KEGG COMPOUND:] synonym: "Behensaeure" RELATED [ChEBI:] synonym: "C22H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]20-COOH" RELATED [IUPAC:] synonym: "Docosanoate" RELATED [KEGG COMPOUND:] synonym: "docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Docosanoic acid" RELATED [KEGG COMPOUND:] synonym: "Docosansaeure" RELATED [ChEBI:] synonym: "docosoic acid" RELATED [ChEBI:] synonym: "Dokosansaeure" RELATED [ChEBI:] synonym: "InChI=1/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKMSUNONTOPOIO-MPIMZMORCQ" RELATED InChIKey [ChEBI:] synonym: "n-docosanoic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1792887 "Beilstein Registry Number" xref: ChemIDplus:112-85-6 "CAS Registry Number" xref: Gmelin:232293 "Gmelin Registry Number" xref: KEGG COMPOUND:112-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C08281 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010022 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-85-6 "CAS Registry Number" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:23858 ! behenate [Term] id: CHEBI:28942 name: CDP-glucose alt_id: CHEBI:13264 alt_id: CHEBI:20870 alt_id: CHEBI:3271 is_a: CHEBI:20873 ! CDP-sugar [Term] id: CHEBI:28943 name: ceramide phosphoethanolamine alt_id: CHEBI:23070 alt_id: CHEBI:27492 alt_id: CHEBI:3550 is_a: CHEBI:17761 ! ceramide is_a: CHEBI:35786 ! phosphosphingolipid is_a: CHEBI:36711 ! phosphoethanolamine [Term] id: CHEBI:28944 name: N-acetyl-7-O-acetylneuraminate alt_id: CHEBI:21497 alt_id: CHEBI:7107 def: "A N-acetyl-O-acetylneuraminate that has formula C13H20NO10." [] synonym: "5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10+,11+,13-/m0/s1/fC13H20NO10/h14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUOKWMWKFGDUDQ-PQQMEATODO" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-7-O-acetylneuraminate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04016 "KEGG COMPOUND" is_a: CHEBI:29065 ! N-acetyl-O-acetylneuraminate relationship: is_conjugate_base_of CHEBI:21498 ! N-acetyl-7-O-acetylneuraminic acid [Term] id: CHEBI:28945 name: nojirimycin alt_id: CHEBI:25574 alt_id: CHEBI:7608 def: "An amino sugar that has formula C6H13NO5." [] synonym: "(3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "5-Amino-5-deoxy-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "5-amino-5-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6u/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGMYHTUCJVZIRP-SEZHTIIRBW" RELATED InChIKey [ChEBI:] synonym: "Nojirimycin" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:15218-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C06763 "KEGG COMPOUND" is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:48590 ! hydroxypiperidine relationship: has_role CHEBI:26815 ! sugar antibiotic [Term] id: CHEBI:28946 name: theobromine alt_id: CHEBI:255584 alt_id: CHEBI:26939 alt_id: CHEBI:39914 alt_id: CHEBI:9521 def: "A dimethylxanthine that has formula C7H8N4O2." [] synonym: "3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-dimethylpurine-2,6-dione" RELATED [DrugBank:] synonym: "3,7-dimethylxanthine" RELATED [ChEBI:] synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc2n(C)c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YAPQBXQYLJRXSA-BGGKNDAXCS" RELATED InChIKey [ChEBI:] synonym: "Theobromin" RELATED [ChEBI:] synonym: "theobromine" EXACT [ChEBI:] synonym: "THEOBROMINE" EXACT [PDBeChem:] synonym: "Theobromine" EXACT [KEGG COMPOUND:] xref: Beilstein:16464 "Beilstein Registry Number" xref: ChemIDplus:83-67-0 "CAS Registry Number" xref: DrugBank:DB01412 "DrugBank" xref: Gmelin:143367 "Gmelin Registry Number" xref: KEGG COMPOUND:83-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C07480 "KEGG COMPOUND" xref: NIST Chemistry WebBook:83-67-0 "CAS Registry Number" xref: PDBeChem:37T "PDBeChem" is_a: CHEBI:23818 ! dimethylxanthine [Term] id: CHEBI:28947 name: (5-oxo-3-sulfo-2,5-dihydrofuran-2-yl)acetic acid alt_id: CHEBI:1939 synonym: "InChI=1/C6H6O7S/c7-5(8)1-3-4(14(10,11)12)2-6(9)13-3/h2-3H,1H2,(H,7,8)(H,10,11,12)/f/h7,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DRAFSMMGYHQWKC-BVBTXPNWCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1OC(=O)C=C1S(O)(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23730 ! 5-oxo-2-furylacetic acid is_a: CHEBI:33551 ! organosulfonic acid [Term] id: CHEBI:28948 name: gramine alt_id: CHEBI:24428 alt_id: CHEBI:5531 is_a: CHEBI:38631 ! aminoalkylindole is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:28950 name: N-methyl-N-picrylnitramine alt_id: CHEBI:25542 synonym: "CN(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AGUIVNYEYSCPNI-UHFFFAOYAF" RELATED InChIKey [ChEBI:] is_a: CHEBI:25543 ! nitramine [Term] id: CHEBI:28951 name: (9S,10S)-9,10-dihydrophenanthrene-9,10-diol alt_id: CHEBI:10718 alt_id: CHEBI:27065 def: "A trans-9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." [] synonym: "(9S,10S)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFXNBQWUTDDOKE-KBPBESRZBA" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "trans-9(S),10(S)-Dihydrodiolphenanthrene" RELATED [KEGG COMPOUND:] xref: Beilstein:2215123 "Beilstein Registry Number" xref: Beilstein:5743771 "Beilstein Registry Number" xref: KEGG COMPOUND:C11428 "KEGG COMPOUND" xref: UM-BBD:c0453 "UM-BBD compID" is_a: CHEBI:37470 ! trans-9,10-dihydrophenanthrene-9,10-diol relationship: is_enantiomer_of CHEBI:27066 ! (9R,10R)-9,10-dihydrophenanthrene-9,10-diol [Term] id: CHEBI:28952 name: 5alpha-pregnane-3,20-dione alt_id: CHEBI:12175 alt_id: CHEBI:20657 alt_id: CHEBI:2144 alt_id: CHEBI:337828 alt_id: CHEBI:542038 def: "A 20-oxo steroid that has formula C21H32O2." [] synonym: "3,20-allopregnanedione" RELATED [ChemIDplus:] synonym: "3,20-dioxo-5alpha-pregnane" RELATED [ChemIDplus:] synonym: "5-alpha-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "5alpha-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "5alpha-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRPGKVKISIQBV-BJMCWZGWBB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:566-65-4 "CAS Registry Number" xref: KEGG COMPOUND:566-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C03681 "KEGG COMPOUND" is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:20656 ! 5alpha-pregnane [Term] id: CHEBI:28953 name: 2-hydroxy-2H-benzo[h]chromene-2-carboxylic acid alt_id: CHEBI:1116 alt_id: CHEBI:19597 is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38920 ! benzochromene [Term] id: CHEBI:28954 name: fagaronine alt_id: CHEBI:24011 alt_id: CHEBI:300679 alt_id: CHEBI:4968 def: "A benzophenanthridine alkaloid that has formula C21H20NO4." [] synonym: "2-hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O" RELATED SMILES [ChEBI:] synonym: "Fagaronine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1/fC21H20NO4/h23H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOKZVPUCASIEBL-DMRVDWTJCE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:52259-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C09438 "KEGG COMPOUND" is_a: CHEBI:38517 ! benzophenanthridine alkaloid relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:28955 name: 2-methoxy-17beta-estradiol alt_id: CHEBI:1187 alt_id: CHEBI:173421 alt_id: CHEBI:19675 alt_id: CHEBI:42274 synonym: "2-Hydroxyestradol 2-methyl ether" RELATED [ChemIDplus:] synonym: "2-Methoxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQOQDQWUFQDJMK-SSTWWWIQBL" RELATED InChIKey [ChEBI:] synonym: "Panzem" RELATED [ChemIDplus:] xref: ChemIDplus:362-07-2 "CAS Registry Number" xref: KEGG COMPOUND:362-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C05302 "KEGG COMPOUND" xref: LIPID MAPS:LMST02010035 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:28956 name: cobinamide alt_id: CHEBI:23342 alt_id: CHEBI:3798 def: "A cobalt-corrinoid hexaamide that has formula C48H72CoN11O8." [] synonym: "[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C48H72CoN11O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cbi" RELATED [CBN:] synonym: "Cobinamid" RELATED [ChEBI:] synonym: "cobinamide" EXACT [CBN:] synonym: "Cobinamide" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1/fC48H72N11O8.Co/h55H,49-54H2;/q-1;m/b31-19-,41-24-,42-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=FEESAGIUMZGLMF-OILFFMIWDR" RELATED InChIKey [ChEBI:] xref: Beilstein:4122727 "Beilstein Registry Number" xref: ChemIDplus:13497-85-3 "CAS Registry Number" xref: Gmelin:1018261 "Gmelin Registry Number" xref: KEGG COMPOUND:C05774 "KEGG COMPOUND" is_a: CHEBI:23390 ! cobalt-corrinoid hexaamide [Term] id: CHEBI:28957 name: 3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:1414 alt_id: CHEBI:19915 def: "An organochlorine compound that has formula C6H6Cl2O2." [] synonym: "(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol" RELATED [IUPAC:] synonym: "3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [KEGG COMPOUND:] synonym: "C6H6Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=NPONHQROCKGAME-OLQVQODUBO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl" RELATED SMILES [ChEBI:] synonym: "rel-(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C07093 "KEGG COMPOUND" xref: UM-BBD:c0592 "UM-BBD compID" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:16190 ! cis-cyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:28958 name: 3-methyl-cis,cis-muconic acid alt_id: CHEBI:1586 alt_id: CHEBI:20119 relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid [Term] id: CHEBI:28959 name: 1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene alt_id: CHEBI:18852 alt_id: CHEBI:475 def: "A chlorophenylethylene that has formula C14H8Cl4O2." [] synonym: "1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "3-chloro-6-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=FLLUEFJGXSALFO-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: ChEBI:c0414 "UM-BBD compID" xref: KEGG COMPOUND:C06644 "KEGG COMPOUND" is_a: CHEBI:23155 ! chlorophenylethylene [Term] id: CHEBI:2896 name: astemizole alt_id: CHEBI:165605 def: "A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position." [] synonym: "1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole" RELATED [ChemIDplus:] synonym: "1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole" RELATED [ChemIDplus:] synonym: "Astemison" RELATED [ChemIDplus:] synonym: "astemizol" RELATED INN [ChemIDplus:] synonym: "astemizole" RELATED INN [KEGG DRUG:] synonym: "astemizolum" RELATED INN [ChemIDplus:] synonym: "C28H31FN4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXDALQBWZGODGZ-SREBMQDQCD" RELATED InChIKey [ChEBI:] xref: Beilstein:4830190 "Beilstein Registry Number" xref: ChemIDplus:68844-77-9 "CAS Registry Number" xref: DrugBank:68844-77-9 "CAS Registry Number" xref: DrugBank:DB00637 "DrugBank" xref: KEGG COMPOUND:68844-77-9 "CAS Registry Number" xref: KEGG COMPOUND:C06832 "KEGG COMPOUND" xref: KEGG DRUG:68844-77-9 "CAS Registry Number" xref: KEGG DRUG:D00234 "KEGG DRUG" xref: Patent:EP5318 "Patent" xref: Patent:US4219559 "Patent" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:26151 ! piperidines relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:28960 name: trans-3-chloroprop-2-en-1-ol alt_id: CHEBI:10710 alt_id: CHEBI:27052 def: "A 3-chloroprop-2-en-1-ol that has formula C3H5ClO." [] synonym: "(2E)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-chloro-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "(E)-3-chloroallyl alcohol" RELATED [UM-BBD:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=HJGHXDNIPAWLLE-OWOJBTEDBF" RELATED InChIKey [ChEBI:] synonym: "OC\\C=C\\Cl" RELATED SMILES [ChEBI:] synonym: "trans-3-Chloro-2-propene-1-ol" RELATED [KEGG COMPOUND:] synonym: "trans-3-chloroallyl alcohol" RELATED [ChemIDplus:] xref: Beilstein:1719555 "Beilstein Registry Number" xref: ChEBI:c0613 "UM-BBD compID" xref: ChemIDplus:4643-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C06611 "KEGG COMPOUND" is_a: CHEBI:23120 ! 3-chloroprop-2-en-1-ol [Term] id: CHEBI:28961 name: 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate alt_id: CHEBI:1138 alt_id: CHEBI:19620 is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:36061 ! octa-2,4-dienoate [Term] id: CHEBI:28963 name: amino sugar alt_id: CHEBI:22481 alt_id: CHEBI:22530 alt_id: CHEBI:2662 def: "Monosaccharides having one alcoholic hydroxy group (commonly but not necessarily in position 2) replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. (Glycosylamines are excluded.)" [] synonym: "amino sugars" RELATED [ChEBI:] synonym: "Aminosugars" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05383 "KEGG COMPOUND" is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:28964 name: phenoxyacetyl-CoA alt_id: CHEBI:25971 alt_id: CHEBI:8076 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenoxyacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBPBPUFWNOBPMN-WXBBAMDSDX" RELATED InChIKey [ChEBI:] synonym: "Phenoxyacetyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02577 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:28965 name: dicarboxylate alt_id: CHEBI:23688 alt_id: CHEBI:23689 synonym: "dicarboxylate" EXACT [ChEBI:] synonym: "dicarboxylates" RELATED [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion [Term] id: CHEBI:28966 name: chlorophyll alt_id: CHEBI:13973 alt_id: CHEBI:23161 alt_id: CHEBI:3630 alt_id: CHEBI:3635 synonym: "a chlorophyll" RELATED [UniProt:] synonym: "chlorophyll" EXACT [JCBN:] synonym: "Chlorophyll" EXACT [KEGG COMPOUND:] synonym: "chlorophylls" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1406-65-1 "CAS Registry Number" xref: COMe:MOL000012 "COMe" xref: KEGG COMPOUND:1406-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C01793 "KEGG COMPOUND" is_a: CHEBI:38251 ! magnesium tetrapyrrole [Term] id: CHEBI:28967 name: cis-3-chloroprop-2-en-1-ol alt_id: CHEBI:10473 alt_id: CHEBI:23289 def: "A 3-chloroprop-2-en-1-ol that has formula C3H5ClO." [] synonym: "(2Z)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-3-Chloro-2-propene-1-ol" RELATED [KEGG COMPOUND:] synonym: "cis-3-chloroallyl alcohol" RELATED [ChemIDplus:] synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=HJGHXDNIPAWLLE-UPHRSURJBG" RELATED InChIKey [ChEBI:] synonym: "OC\\C=C/Cl" RELATED SMILES [ChEBI:] xref: Beilstein:1719554 "Beilstein Registry Number" xref: ChEBI:c0617 "UM-BBD compID" xref: ChemIDplus:4643-05-4 "CAS Registry Number" xref: KEGG COMPOUND:C06612 "KEGG COMPOUND" is_a: CHEBI:23120 ! 3-chloroprop-2-en-1-ol [Term] id: CHEBI:28968 name: N'-phosphoguanidinoethyl methyl hydrogen phosphate alt_id: CHEBI:12530 alt_id: CHEBI:21439 alt_id: CHEBI:7063 def: "A guanidinoethyl methyl phosphate that has formula C4H13N3O7P2." [] synonym: "(6-hydroxy-6-oxido-5,7-dioxa-2-aza-6-phosphaoctan-1-imidoyl)phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{[imino(phosphonoamino)methyl]amino}ethyl methyl hydrogen phosphate" RELATED [IUPAC:] synonym: "C4H13N3O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(O)(=O)OCCNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/f/h5-9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKVVAASQKFJYKN-AGMSUMHECB" RELATED InChIKey [ChEBI:] synonym: "N'-Phosphoguanidinoethyl methyl phosphate" RELATED [KEGG COMPOUND:] synonym: "N'-phosphoguanidinoethyl methyl phosphate" RELATED [ChEBI:] xref: KEGG COMPOUND:C04503 "KEGG COMPOUND" is_a: CHEBI:24442 ! guanidinoethyl methyl phosphates relationship: is_conjugate_acid_of CHEBI:58599 ! N'-phosphonatoguanidinoethyl methyl phosphate(2-) [Term] id: CHEBI:28969 name: N,N-dimethyltryptamine alt_id: CHEBI:109988 alt_id: CHEBI:21456 alt_id: CHEBI:7078 def: "A tryptamine derivative having two N-methyl substituents on the side-chain." [] synonym: "2-(1H-indol-3-yl)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-indolyl)ethyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(2-dimethylaminoethyl)indole" RELATED [ChemIDplus:] synonym: "3-[2-(dimethylamino)ethyl]indole" RELATED [NIST Chemistry WebBook:] synonym: "C12H16N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "DMT" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DMULVCHRPCFFGV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-1H-indole-3-ethylamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyltryptamine" EXACT [KEGG COMPOUND:] xref: Beilstein:138259 "Beilstein Registry Number" xref: ChemIDplus:61-50-7 "CAS Registry Number" xref: KEGG COMPOUND:61-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C08302 "KEGG COMPOUND" xref: NIST Chemistry WebBook:61-50-7 "CAS Registry Number" is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:48274 ! tryptamine alkaloid relationship: has_functional_parent CHEBI:16765 ! tryptamine [Term] id: CHEBI:28970 name: biphenyl-2,2'-diol alt_id: CHEBI:19282 alt_id: CHEBI:404944 alt_id: CHEBI:856 def: "A hydroxybiphenyl that has formula C12H10O2." [] synonym: "2,2'-biphenol" RELATED [ChemIDplus:] synonym: "2,2'-dihydroxy-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2,2'-dihydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-2,2'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMHDGJOMLMDPJN-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "o,o'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "o,o'-dihydroxybiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "o,o'-diphenol" RELATED [NIST Chemistry WebBook:] synonym: "o-dihydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "Oc1ccccc1-c1ccccc1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1638363 "Beilstein Registry Number" xref: ChemIDplus:1806-29-7 "CAS Registry Number" xref: Gmelin:51261 "Gmelin Registry Number" xref: KEGG COMPOUND:C03209 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1806-29-7 "CAS Registry Number" is_a: CHEBI:24681 ! hydroxybiphenyls [Term] id: CHEBI:28971 name: ampicillin alt_id: CHEBI:103272 alt_id: CHEBI:220657 alt_id: CHEBI:22536 alt_id: CHEBI:2683 alt_id: CHEBI:405519 alt_id: CHEBI:40648 alt_id: CHEBI:417757 alt_id: CHEBI:423475 alt_id: CHEBI:45042 alt_id: CHEBI:469650 alt_id: CHEBI:472760 alt_id: CHEBI:498142 alt_id: CHEBI:659768 def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "ABPC" RELATED [ChEBI:] synonym: "aminobenzylpenicillin" RELATED [DrugBank:] synonym: "AMP" RELATED [ChEBI:] synonym: "ampicilina" RELATED INN [ChemIDplus:] synonym: "ampicillin" RELATED INN [ChemIDplus:] synonym: "Ampicillin" EXACT [KEGG COMPOUND:] synonym: "ampicillin acid" RELATED [DrugBank:] synonym: "ampicillin anhydrous" RELATED [DrugBank:] synonym: "ampicilline" RELATED INN [ChemIDplus:] synonym: "ampicillinum" RELATED INN [ChemIDplus:] synonym: "Anhydrous ampicillin" RELATED [KEGG COMPOUND:] synonym: "AP" RELATED [ChEBI:] synonym: "C16H19N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "D-(-)-ampicillin" RELATED [ChemIDplus:] synonym: "InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1/f/h18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=AVKUERGKIZMTKX-KXDAXDHGDU" RELATED InChIKey [ChEBI:] xref: Beilstein:4300240 "Beilstein Registry Number" xref: ChemIDplus:69-53-4 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: CiteXplore:6176550 "PubMed citation" xref: DrugBank:DB00415 "DrugBank" xref: KEGG COMPOUND:C06574 "KEGG COMPOUND" xref: KEGG DRUG:D00204 "KEGG DRUG" xref: Patent:GB902703 "Patent" xref: Patent:US2985648 "Patent" xref: Patent:US3157640 "Patent" xref: PDB:1H8S "PDB" xref: PDBeChem:AIC "PDBeChem" is_a: CHEBI:17334 ! penicillin is_a: CHEBI:27933 ! beta-lactam antibiotic relationship: is_conjugate_acid_of CHEBI:50658 ! ampicillin(1-) [Term] id: CHEBI:28972 name: (R)-propane-1,2-diol alt_id: CHEBI:18705 alt_id: CHEBI:352 alt_id: CHEBI:44863 def: "A propane-1,2-diol that has formula C3H8O2." [] synonym: "(2R)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "(R)-Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(R)-propane-1,2-diol" EXACT [ChEBI:] synonym: "(R)-Propylene glycol" RELATED [KEGG COMPOUND:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNIAPMSPPWPWGF-GSVOUGTGBJ" RELATED InChIKey [ChEBI:] synonym: "R-1,2-PROPANEDIOL" RELATED [PDBeChem:] xref: KEGG COMPOUND:4254-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C02912 "KEGG COMPOUND" xref: PDBeChem:PGR "PDBeChem" is_a: CHEBI:16997 ! propane-1,2-diol relationship: is_enantiomer_of CHEBI:29002 ! (S)-propane-1,2-diol [Term] id: CHEBI:28973 name: strychnine alt_id: CHEBI:26795 alt_id: CHEBI:477156 alt_id: CHEBI:9293 synonym: "[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]" RELATED SMILES [ChEBI:] synonym: "C21H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMGVPVSNSZLJIA-FVWCLLPLBR" RELATED InChIKey [ChEBI:] synonym: "strychnidin-10-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Strychnin" RELATED [ChemIDplus:] synonym: "Strychnine" EXACT [KEGG COMPOUND:] xref: Beilstein:52979 "Beilstein Registry Number" xref: ChemIDplus:57-24-9 "CAS Registry Number" xref: Gmelin:117894 "Gmelin Registry Number" xref: KEGG COMPOUND:57-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C06522 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-24-9 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36337 ! strychnidine relationship: has_role CHEBI:33289 ! avicide [Term] id: CHEBI:28974 name: (1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10463 alt_id: CHEBI:23278 synonym: "(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTJOUWLKSMLFP-NWDGAFQWBR" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: ChEBI:c0178 "UM-BBD compID" xref: KEGG COMPOUND:C06585 "KEGG COMPOUND" xref: UM-BBD:119386-12-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:28979 ! 4'-chlorobiphenyl-2,3-diol relationship: has_functional_parent CHEBI:32922 ! (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:28975 name: 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol alt_id: CHEBI:19372 alt_id: CHEBI:930 is_a: CHEBI:23469 ! cyclohexadienediol is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:28976 name: carbonic acid alt_id: CHEBI:23017 alt_id: CHEBI:23744 alt_id: CHEBI:3401 def: "A carbon oxoacid that has formula CH2O3." [] synonym: "[CO(OH)2]" RELATED [IUPAC:] synonym: "carbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonic acid" EXACT [UniProt:] synonym: "Carbonic acid" EXACT [KEGG COMPOUND:] synonym: "CH2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrogen carbonate" RELATED [KEGG COMPOUND:] synonym: "dihydroxidooxidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "H2CO3" RELATED [IUPAC:] synonym: "H2CO3" RELATED [KEGG COMPOUND:] synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=BVKZGUZCCUSVTD-IBIRENAJCI" RELATED InChIKey [ChEBI:] synonym: "Koehlensaeure" RELATED [ChEBI:] synonym: "OC(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:463-79-6 "CAS Registry Number" xref: Gmelin:25554 "Gmelin Registry Number" xref: KEGG COMPOUND:463-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C01353 "KEGG COMPOUND" is_a: CHEBI:35605 ! carbon oxoacid is_a: CHEBI:36961 ! chalcocarbonic acid relationship: is_conjugate_acid_of CHEBI:17544 ! hydrogencarbonate [Term] id: CHEBI:28977 name: 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate alt_id: CHEBI:1120 alt_id: CHEBI:19601 is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:36061 ! octa-2,4-dienoate [Term] id: CHEBI:28978 name: 2-hydroxy-6-oxo-6-(4-chlorophenyl)hexa-2,4-dienoic acid alt_id: CHEBI:1136 alt_id: CHEBI:19618 synonym: "InChI=1/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/b2-1-,11-3-/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVFPMUIZMNOHF-YIXVJFMTDT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C\\C=C/C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:35960 ! 6-oxo monocarboxylic acid is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:35962 ! sorbic acid [Term] id: CHEBI:28979 name: 4'-chlorobiphenyl-2,3-diol alt_id: CHEBI:19317 alt_id: CHEBI:883 synonym: "2,3-Dihydroxy-4'-chlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "4'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVSRTUCUOATCJD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(-c2ccc(Cl)cc2)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:8410406 "Beilstein Registry Number" xref: ChEBI:c0179 "UM-BBD compID" xref: KEGG COMPOUND:C06586 "KEGG COMPOUND" xref: UM-BBD:119386-13-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:16205 ! biphenyl-2,3-diol relationship: has_functional_parent CHEBI:27757 ! 4-chlorobiphenyl [Term] id: CHEBI:28980 name: cis-3-ethenylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:51009 alt_id: CHEBI:9297 synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "rel-(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Styrene cis-glycol" RELATED [KEGG COMPOUND:] xref: Beilstein:6798280 "Beilstein Registry Number" xref: KEGG COMPOUND:C07084 "KEGG COMPOUND" is_a: CHEBI:51007 ! 3-ethenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:28981 name: gentianine alt_id: CHEBI:24213 alt_id: CHEBI:5317 def: "A pyranopyridine that has formula C10H9NO2." [] synonym: "4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=Cc1cncc2C(=O)OCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFNZYFAJQPLJFI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:137011 "Beilstein Registry Number" xref: ChemIDplus:439-89-4 "CAS Registry Number" xref: KEGG COMPOUND:439-89-4 "CAS Registry Number" xref: KEGG COMPOUND:C06525 "KEGG COMPOUND" is_a: CHEBI:25000 ! lactone is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:38192 ! pyranopyridine [Term] id: CHEBI:28982 name: (S)-1,2-epoxypropane alt_id: CHEBI:18725 alt_id: CHEBI:369 def: "A 1,2-epoxypropane that has formula C3H6O." [] synonym: "(-)-methyloxirane" RELATED [ChemIDplus:] synonym: "(-)-propylene oxide" RELATED [ChemIDplus:] synonym: "(2S)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "(S)-(-)-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "(S)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:] synonym: "(S)-epoxypropane" RELATED [ChEBI:] synonym: "(S)-methyloxirane" RELATED [NIST Chemistry WebBook:] synonym: "(S)-propylene oxide" RELATED [ChemIDplus:] synonym: "[H][C@]1(C)CO1" RELATED SMILES [ChEBI:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOOHAUXETOMSMM-VKHMYHEABS" RELATED InChIKey [ChEBI:] xref: Beilstein:79765 "Beilstein Registry Number" xref: ChemIDplus:16088-62-3 "CAS Registry Number" xref: Gmelin:122658 "Gmelin Registry Number" xref: KEGG COMPOUND:C11507 "KEGG COMPOUND" xref: NIST Chemistry WebBook:16088-62-3 "CAS Registry Number" xref: UM-BBD:c0783 "UM-BBD compID" is_a: CHEBI:38685 ! 1,2-epoxypropane relationship: is_enantiomer_of CHEBI:28985 ! (R)-1,2-epoxypropane [Term] id: CHEBI:28983 name: 2-(4-chlorophenyl)-3,3-dichloropropenoic acid alt_id: CHEBI:19411 alt_id: CHEBI:967 is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:18308 ! acrylic acid [Term] id: CHEBI:28984 name: aluminium atom alt_id: CHEBI:22471 alt_id: CHEBI:2616 def: "A boron group element atom that has formula Al." [] synonym: "13Al" RELATED [IUPAC:] synonym: "[Al]" RELATED SMILES [ChEBI:] synonym: "Al" RELATED [IUPAC:] synonym: "Al" RELATED [KEGG COMPOUND:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "aluminio" RELATED [ChEBI:] synonym: "aluminium" RELATED [ChEBI:] synonym: "aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminium" RELATED [ChEBI:] synonym: "Aluminium" RELATED [KEGG COMPOUND:] synonym: "aluminum" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Al" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7429-90-5 "CAS Registry Number" xref: Gmelin:16248 "Gmelin Registry Number" xref: KEGG COMPOUND:7429-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C06264 "KEGG COMPOUND" xref: WebElements:Al "WebElements" is_a: CHEBI:33317 ! boron group element atom is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:28985 name: (R)-1,2-epoxypropane alt_id: CHEBI:18641 alt_id: CHEBI:302 def: "A 1,2-epoxypropane that has formula C3H6O." [] synonym: "(+)-methyloxirane" RELATED [ChemIDplus:] synonym: "(+)-propylene oxide" RELATED [ChemIDplus:] synonym: "(2R)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "(R)-(+)-propylene oxide" RELATED [ChemIDplus:] synonym: "(R)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:] synonym: "(R)-epoxypropane" RELATED [ChemIDplus:] synonym: "(R)-methyloxirane" RELATED [ChemIDplus:] synonym: "(R)-propylene oxide" RELATED [ChemIDplus:] synonym: "[H][C@@]1(C)CO1" RELATED SMILES [ChEBI:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOOHAUXETOMSMM-GSVOUGTGBN" RELATED InChIKey [ChEBI:] xref: Beilstein:79764 "Beilstein Registry Number" xref: ChemIDplus:15448-47-2 "CAS Registry Number" xref: Gmelin:1216718 "Gmelin Registry Number" xref: KEGG COMPOUND:C11506 "KEGG COMPOUND" xref: UM-BBD:c0782 "UM-BBD compID" is_a: CHEBI:38685 ! 1,2-epoxypropane relationship: is_enantiomer_of CHEBI:28982 ! (S)-1,2-epoxypropane [Term] id: CHEBI:28986 name: anabasine alt_id: CHEBI:127846 alt_id: CHEBI:22540 alt_id: CHEBI:2695 def: "A piperidine alkaloid that has formula C10H14N2." [] synonym: "(+-)-anabasine" RELATED [ChemIDplus:] synonym: "3-(piperidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Anabasine" EXACT [KEGG COMPOUND:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCC(NC1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MTXSIJUGVMTTMU-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:82639 "Beilstein Registry Number" xref: ChemIDplus:13078-04-1 "CAS Registry Number" xref: KEGG COMPOUND:13078-04-1 "CAS Registry Number" xref: KEGG COMPOUND:C06180 "KEGG COMPOUND" is_a: CHEBI:26147 ! piperidine alkaloid is_a: CHEBI:26416 ! pyridine alkaloid [Term] id: CHEBI:28987 name: abietic acid alt_id: CHEBI:213013 alt_id: CHEBI:22143 alt_id: CHEBI:2363 alt_id: CHEBI:584229 def: "An abietane diterpenoid that has formula C20H30O2." [] synonym: "(1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid" RELATED [ChEBI:] synonym: "13-isopropylpodocarpa-7,13-dien-15-oic acid" RELATED [ChemIDplus:] synonym: "7,13-abietadien-18-oic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-7,13-dien-18-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Abietic acid" EXACT [KEGG COMPOUND:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSWGJHLUYNHPMX-QWCWKQLWDB" RELATED InChIKey [ChEBI:] synonym: "sylvic acid" RELATED [ChemIDplus:] xref: Beilstein:2221451 "Beilstein Registry Number" xref: ChemIDplus:514-10-3 "CAS Registry Number" xref: Gmelin:114879 "Gmelin Registry Number" xref: KEGG COMPOUND:514-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C06087 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104050001 "LIPID MAPS instance" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36762 ! abietane diterpenoid relationship: has_role CHEBI:26619 ! secondary metabolite relationship: is_conjugate_acid_of CHEBI:35680 ! abietate [Term] id: CHEBI:28988 name: Delta-3,4,5,6-tetrachlorocyclohexene alt_id: CHEBI:23605 alt_id: CHEBI:4386 is_a: CHEBI:23139 ! chlorocyclohexene [Term] id: CHEBI:28989 name: 2,4,5-trichlorocyclohexa-2,5-dien-1-ol alt_id: CHEBI:19329 alt_id: CHEBI:895 def: "A cyclohexadienol that has formula C6H5Cl3O." [] synonym: "1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene" RELATED [KEGG COMPOUND:] synonym: "2,4,5-Trichloro-2,5-cyclohexadiene-1-ol" RELATED [KEGG COMPOUND:] synonym: "2,4,5-trichlorocyclohexa-2,5-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRQUJBMPSDPYMT-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "OC1C=C(Cl)C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] xref: ChEBI:c0536 "UM-BBD compID" xref: KEGG COMPOUND:C06598 "KEGG COMPOUND" is_a: CHEBI:23470 ! cyclohexadienol is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:28990 name: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid alt_id: CHEBI:1134 def: "A 6-oxo monocarboxylic acid that has formula C12H10O6." [] synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CULGWEQEASHZHP-FANLRXMVDX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C/C=C\\C(=O)Oc1ccccc1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C07734 "KEGG COMPOUND" is_a: CHEBI:35960 ! 6-oxo monocarboxylic acid is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:35962 ! sorbic acid relationship: is_conjugate_acid_of CHEBI:19327 ! 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate [Term] id: CHEBI:28992 name: 2-hydroxychromene-2-carboxylic acid alt_id: CHEBI:1150 alt_id: CHEBI:19632 alt_id: CHEBI:59351 def: "A chromene compound having carboxy and hydroxy substituents at the 2-position." [] synonym: "2-hydroxy-2H-chromene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LGYIZQLNYONEFJ-WXRBYKJCCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1(O)Oc2ccccc2C=C1" RELATED SMILES [ChEBI:] is_a: CHEBI:39436 ! chromenol is_a: CHEBI:59352 ! chromenemonocarboxylic acid relationship: is_conjugate_acid_of CHEBI:59350 ! 2-hydroxychromene-2-carboxylate [Term] id: CHEBI:28993 name: cis-acetylacrylic acid alt_id: CHEBI:10481 alt_id: CHEBI:23305 relationship: has_functional_parent CHEBI:35939 ! pent-2-enoic acid [Term] id: CHEBI:28994 name: beta-D-hamamelose alt_id: CHEBI:10405 alt_id: CHEBI:22805 def: "A D-hamamelose that has formula C6H12O6." [] synonym: "2-C-(hydroxymethyl)-beta-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Hamamelopyranose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hamamelose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPZIZDWZKIXVRZ-KVTDHHQDBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1724545 "Beilstein Registry Number" xref: KEGG COMPOUND:4573-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C08351 "KEGG COMPOUND" is_a: CHEBI:18004 ! D-hamamelose [Term] id: CHEBI:28995 name: 2,4-dichlorobenzoate alt_id: CHEBI:19348 def: "A chlorobenzoate that has formula C7H3Cl2O2." [] synonym: "2,4-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1/fC7H3Cl2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATCRIUVQKHMXSH-AJRJNXLJCK" RELATED InChIKey [ChEBI:] xref: Beilstein:4135889 "Beilstein Registry Number" xref: ChEBI:c0188 "UM-BBD compID" xref: Gmelin:329290 "Gmelin Registry Number" is_a: CHEBI:23133 ! chlorobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:30748 ! 2,4-dichlorobenzoic acid [Term] id: CHEBI:28996 name: Pinocarvone alt_id: CHEBI:26138 alt_id: CHEBI:8220 is_a: CHEBI:23048 ! carvones [Term] id: CHEBI:28997 name: 2'-deoxyinosine alt_id: CHEBI:19248 alt_id: CHEBI:23629 alt_id: CHEBI:4413 def: "A purine 2'-deoxyribonucleoside that has formula C10H12N4O4." [] synonym: "2'-deoxyinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC:] synonym: "9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyinosine" RELATED [ChemIDplus:] synonym: "Deoxyinosine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGONTNSXDCQUGY-XFCYEQTCDL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:890-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C05512 "KEGG COMPOUND" is_a: CHEBI:19254 ! purine 2'-deoxyribonucleoside [Term] id: CHEBI:28998 name: trans-2-oxohex-4-enoic acid alt_id: CHEBI:1255 def: "A 2-oxohex-4-enoic acid that has formula C6H8O3." [] synonym: "(4E)-2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E)-2-Oxohexenoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxohex-trans-4-enoate" RELATED [KEGG COMPOUND:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-VRVFJHGXDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06761 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060174 "LIPID MAPS instance" is_a: CHEBI:38353 ! 2-oxohex-4-enoic acid relationship: has_functional_parent CHEBI:38356 ! trans-hex-4-enoic acid relationship: is_conjugate_acid_of CHEBI:19751 ! trans-2-oxohex-4-enoate [Term] id: CHEBI:28999 name: N-acetyl-9-O-acetylneuraminate alt_id: CHEBI:21499 alt_id: CHEBI:7108 def: "A N-acetyl-O-acetylneuraminate that has formula C13H20NO10." [] synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-1/t7-,8+,9+,10+,11+,13-/m0/s1/fC13H20NO10/h14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYWZBRWKDRMPAS-BBPWCMSMDA" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-9-O-acetylneuraminate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C04017 "KEGG COMPOUND" is_a: CHEBI:29065 ! N-acetyl-O-acetylneuraminate relationship: is_conjugate_base_of CHEBI:21500 ! N-acetyl-9-O-acetylneuraminic acid [Term] id: CHEBI:29000 name: (2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate alt_id: CHEBI:20744 alt_id: CHEBI:2225 def: "A 6-oxo monocarboxylic acid anion that has formula C14H8Cl5O4." [] synonym: "(2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate" RELATED [KEGG COMPOUND:] synonym: "C14H8Cl5O4" RELATED FORMULA [ChEBI:] synonym: "C14H9Cl5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/p-1/b6-5-,12-9+/fC14H8Cl5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXBWHTRCTIAYBX-DLBAFSIMDZ" RELATED InChIKey [ChEBI:] synonym: "O\\C(C([O-])=O)=C(Cl)/C=C\\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] xref: ChEBI:c0421 "UM-BBD compID" xref: KEGG COMPOUND:C06651 "KEGG COMPOUND" is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:36061 ! octa-2,4-dienoate [Term] id: CHEBI:29001 name: (3R)-3-isopropenyl-6-oxoheptanoate alt_id: CHEBI:18560 alt_id: CHEBI:202 def: "A 6-oxo monocarboxylic acid anion that has formula C10H15O3." [] synonym: "(3R)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:] synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:] synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1/fC10H15O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-PYGDQPDZDG" RELATED InChIKey [ChEBI:] xref: ChEBI:c0676 "UM-BBD compID" xref: KEGG COMPOUND:C11405 "KEGG COMPOUND" is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:32362 ! heptanoate relationship: is_conjugate_base_of CHEBI:37287 ! (3R)-3-isopropenyl-6-oxoheptanoic acid relationship: is_enantiomer_of CHEBI:211 ! (3S)-3-isopropenyl-6-oxoheptanoate [Term] id: CHEBI:29002 name: (S)-propane-1,2-diol alt_id: CHEBI:18799 alt_id: CHEBI:440 alt_id: CHEBI:45065 def: "A propane-1,2-diol that has formula C3H8O2." [] synonym: "(2S)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "(S)-propane-1,2-diol" EXACT [ChEBI:] synonym: "(S)-Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(S)-Propylene glycol" RELATED [KEGG COMPOUND:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNIAPMSPPWPWGF-VKHMYHEABO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02917 "KEGG COMPOUND" xref: PDBeChem:PGO "PDBeChem" is_a: CHEBI:16997 ! propane-1,2-diol relationship: is_enantiomer_of CHEBI:28972 ! (R)-propane-1,2-diol [Term] id: CHEBI:29003 name: L-citramalic acid alt_id: CHEBI:18570 alt_id: CHEBI:18776 alt_id: CHEBI:385 alt_id: CHEBI:415 def: "A citramalic acid that has formula C5H8O5." [] synonym: "(2S)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "(3S)-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "(3S)-Citramalic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxy-2-methylsuccinic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFTRTWQBIOMVPK-PYKBPPSDDP" RELATED InChIKey [ChEBI:] synonym: "L-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "L-Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "S-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "S-Citramalic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:6236-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C02614 "KEGG COMPOUND" xref: KEGG COMPOUND:C08645 "KEGG COMPOUND" is_a: CHEBI:15584 ! citramalic acid relationship: is_conjugate_base_of CHEBI:30936 ! L-citramalate(2-) [Term] id: CHEBI:29004 name: (3R)-3-isopropenyl-6-oxoheptanoyl-CoA alt_id: CHEBI:18561 alt_id: CHEBI:203 synonym: "(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VMTHAXKUEKKCEY-WTKDJRLRDI" RELATED InChIKey [ChEBI:] xref: ChEBI:c0678 "UM-BBD compID" xref: KEGG COMPOUND:C11407 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37283 ! heptanoyl-CoA relationship: has_functional_parent CHEBI:37287 ! (3R)-3-isopropenyl-6-oxoheptanoic acid [Term] id: CHEBI:29005 name: cyclohexane alt_id: CHEBI:116602 alt_id: CHEBI:23472 alt_id: CHEBI:4009 alt_id: CHEBI:41506 synonym: "C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDTMQSROBMDMFD-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:23453 ! cycloalkane relationship: has_role CHEBI:48355 ! non-polar solvent [Term] id: CHEBI:29006 name: N-acetyl-4-O-acetylneuraminate alt_id: CHEBI:12440 alt_id: CHEBI:21495 alt_id: CHEBI:58646 alt_id: CHEBI:59449 def: "Conjugate base of N-acetyl-4-O-acetylneuraminic acid." [] synonym: "5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13+/m1/s1/fC13H20NO10/h14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBIMVQYUKOENY-CDUXVQTBDQ" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-4-O-acetyl-neuraminate" RELATED [UniProt:] is_a: CHEBI:29065 ! N-acetyl-O-acetylneuraminate relationship: is_conjugate_base_of CHEBI:32844 ! N-acetyl-4-O-acetylneuraminic acid [Term] id: CHEBI:29007 name: ceftriaxone alt_id: CHEBI:183724 alt_id: CHEBI:23059 alt_id: CHEBI:3513 alt_id: CHEBI:417547 alt_id: CHEBI:446214 alt_id: CHEBI:472634 alt_id: CHEBI:478170 alt_id: CHEBI:478224 alt_id: CHEBI:547072 alt_id: CHEBI:660035 def: "A cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side groups." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H18N8O7S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ceftriaxona" RELATED INN [ChemIDplus:] synonym: "ceftriaxone" RELATED INN [KEGG DRUG:] synonym: "ceftriaxonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1/f/h21,23,31H,19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VAAUVRVFOQPIGI-MPSLXNHQDN" RELATED InChIKey [ChEBI:] xref: Beilstein:6495519 "Beilstein Registry Number" xref: ChEMBL:16640341 "PubMed citation" xref: ChemIDplus:73384-59-5 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG COMPOUND:73384-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C06683 "KEGG COMPOUND" xref: KEGG DRUG:73384-59-5 "CAS Registry Number" xref: KEGG DRUG:D07659 "KEGG DRUG" xref: Patent:GB2022090 "Patent" xref: Patent:US4327210 "Patent" is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:39410 ! 1,2,4-triazines relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53658 ! ceftriaxone(1-) [Term] id: CHEBI:29009 name: N(tele)-methylhistamine alt_id: CHEBI:110455 alt_id: CHEBI:12679 alt_id: CHEBI:21768 alt_id: CHEBI:7317 def: "An imidazole that has formula C6H11N3." [] synonym: "1-methyl-1H-imidazole-4-ethanamine" RELATED [ChemIDplus:] synonym: "1-Methyl-4-(2-aminoethyl)imidazole" RELATED [KEGG COMPOUND:] synonym: "2-(1-methyl-1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(1-aminoethyl)-1-methyl-1H-imidazole" RELATED [ChemIDplus:] synonym: "C6H11N3" RELATED FORMULA [ChEBI:] synonym: "C6H11N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc(CCN)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FHQDWPCFSJMNCT-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Methylhistamine" RELATED [KEGG COMPOUND:] synonym: "N(1)-methylhistamine" RELATED [ChemIDplus:] synonym: "N-Methylhistamine" RELATED [KEGG COMPOUND:] synonym: "tele-methylhistamine" RELATED [ChemIDplus:] xref: Beilstein:110757 "Beilstein Registry Number" xref: ChemIDplus:501-75-7 "CAS Registry Number" xref: Gmelin:2906 "Gmelin Registry Number" xref: KEGG COMPOUND:C05127 "KEGG COMPOUND" is_a: CHEBI:24780 ! imidazoles relationship: has_functional_parent CHEBI:18295 ! histamine relationship: is_conjugate_base_of CHEBI:58600 ! N(tele)-methylhistaminium [Term] id: CHEBI:29010 name: 2'-aminobiphenyl-2,3-diol alt_id: CHEBI:19233 alt_id: CHEBI:834 def: "An aminobiphenyl that has formula C12H11NO2." [] synonym: "2'-amino-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Aminobiphenyl-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WPDDFIBFWKUENN-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1-c1cccc(O)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:8621165 "Beilstein Registry Number" xref: ChEBI:c0445 "UM-BBD compID" xref: KEGG COMPOUND:C08061 "KEGG COMPOUND" is_a: CHEBI:22496 ! aminobiphenyl relationship: has_functional_parent CHEBI:16205 ! biphenyl-2,3-diol [Term] id: CHEBI:29011 name: cis-4-(1-hydroxy-2-naphthyl)-2-oxobut-3-enoic acid alt_id: CHEBI:10477 alt_id: CHEBI:23296 is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:35897 ! but-3-enoic acid [Term] id: CHEBI:29012 name: cyasterone alt_id: CHEBI:23440 alt_id: CHEBI:3984 alt_id: CHEBI:562098 def: "A steroid lactone that has formula C29H44O8." [] synonym: "(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(C[C@@H](O)[C@](C)(O)[C@@]2([H])CC[C@@]3(O)C4=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]23C)[C@@H](C)OC(=O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "C29H44O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyasteron" RELATED [ChemIDplus:] synonym: "Cyasterone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEFYSBQJYCICOG-YSEUJXISBW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17086-76-9 "CAS Registry Number" xref: KEGG COMPOUND:17086-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C08816 "KEGG COMPOUND" is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid [Term] id: CHEBI:29013 name: fusidic acid alt_id: CHEBI:24133 alt_id: CHEBI:472428 alt_id: CHEBI:5201 synonym: "(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "Fucidin acid" RELATED [ChemIDplus:] synonym: "Fusidic acid" EXACT [KEGG COMPOUND:] synonym: "Fusidine" RELATED [ChemIDplus:] synonym: "InChI=1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1/f/h35H" RELATED InChI [ChEBI:] synonym: "InChIKey=IECPWNUMDGFDKC-YLSUCPHCDU" RELATED InChIKey [ChEBI:] synonym: "Ramycin" RELATED [ChemIDplus:] xref: Beilstein:2197692 "Beilstein Registry Number" xref: Beilstein:5672885 "Beilstein Registry Number" xref: ChemIDplus:6990-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C06694 "KEGG COMPOUND" xref: KEGG DRUG:D04281 "KEGG DRUG" xref: LIPID MAPS:LMPR0106040001 "LIPID MAPS instance" is_a: CHEBI:19129 ! 11alpha-hydroxy steroid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26761 ! steroid antibiotic is_a: CHEBI:35915 ! sterol ester is_a: CHEBI:36835 ! 3alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane relationship: has_role CHEBI:48001 ! protein synthesis inhibitor [Term] id: CHEBI:29014 name: cordycepin alt_id: CHEBI:19841 alt_id: CHEBI:218239 alt_id: CHEBI:334813 alt_id: CHEBI:3881 def: "A 3'-deoxyribonucleoside that has formula C10H13N5O3." [] synonym: "3'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(beta-D-3'-Deoxyribofuranosyl)adenine" RELATED [ChemIDplus:] synonym: "9-Cordyceposidoadenine" RELATED [ChemIDplus:] synonym: "9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-" RELATED [ChemIDplus:] synonym: "C10H13N5O3" RELATED FORMULA [ChEBI:] synonym: "Cordycepin" EXACT [KEGG COMPOUND:] synonym: "Cordycepine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OFEZSBMBBKLLBJ-KOEKMUEFDM" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:0035194 "Beilstein Registry Number" xref: ChemIDplus:73-03-0 "CAS Registry Number" xref: KEGG COMPOUND:C08431 "KEGG COMPOUND" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:36987 ! 3'-deoxyribonucleoside relationship: has_role CHEBI:25605 ! nucleoside antibiotic relationship: has_role CHEBI:35221 ! antimetabolite [Term] id: CHEBI:29015 name: ethyl p-methoxycinnamate alt_id: CHEBI:10630 alt_id: CHEBI:23251 is_a: CHEBI:36087 ! cinnamate ester relationship: has_functional_parent CHEBI:27386 ! cinnamic acid [Term] id: CHEBI:29016 name: arginine alt_id: CHEBI:22616 alt_id: CHEBI:2643 def: "An alpha-amino acid that has formula C6H14N4O2." [] synonym: "2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "Arginin" RELATED [ChEBI:] synonym: "arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "Arginine" EXACT [KEGG COMPOUND:] synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Harg" RELATED [IUPAC:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/f/h8,10-11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-MYOKTFMPCK" RELATED InChIKey [ChEBI:] synonym: "NC(CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725411 "Beilstein Registry Number" xref: ChemIDplus:7004-12-8 "CAS Registry Number" xref: ChemIDplus:7200-25-1 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: KEGG COMPOUND:C02385 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50340 ! 3-carbamimidamidopropyl group relationship: is_conjugate_acid_of CHEBI:32695 ! argininate relationship: is_conjugate_base_of CHEBI:32696 ! argininium(1+) [Term] id: CHEBI:29017 name: 1-acyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:18992 alt_id: CHEBI:588 alt_id: CHEBI:6266 is_a: CHEBI:55493 ! 1-O-acylglycerophosphoethanolamine [Term] id: CHEBI:29018 name: colominic acid (non-reducing N- or O-acylneuraminyl residue) alt_id: CHEBI:23361 alt_id: CHEBI:3824 is_a: CHEBI:23362 ! colominic acid [Term] id: CHEBI:29019 name: nonanoic acid alt_id: CHEBI:25861 alt_id: CHEBI:278619 alt_id: CHEBI:7616 def: "A medium-chain fatty acid that has formula C9H18O2." [] synonym: "C9H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]7-COOH" RELATED [IUPAC:] synonym: "InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBUKVWPVBMHYJY-KZFATGLACF" RELATED InChIKey [ChEBI:] synonym: "n-nonanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonanoic acid" EXACT [KEGG COMPOUND:] synonym: "Nonansaeure" RELATED [ChEBI:] synonym: "nonoic acid" RELATED [NIST Chemistry WebBook:] synonym: "nonylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Pelargonic acid" RELATED [KEGG COMPOUND:] synonym: "Pelargonsaeure" RELATED [ChEBI:] xref: Beilstein:1752351 "Beilstein Registry Number" xref: ChemIDplus:112-05-0 "CAS Registry Number" xref: Gmelin:185341 "Gmelin Registry Number" xref: KEGG COMPOUND:112-05-0 "CAS Registry Number" xref: KEGG COMPOUND:C01601 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010009 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-05-0 "CAS Registry Number" is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_parent_hydride CHEBI:32892 ! nonane relationship: is_conjugate_acid_of CHEBI:32361 ! nonanoate [Term] id: CHEBI:29020 name: neral alt_id: CHEBI:10483 alt_id: CHEBI:25502 def: "A citral that has formula C10H16O." [] synonym: "(2Z)-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C/C=O" RELATED SMILES [ChEBI:] synonym: "cis-citral" RELATED [ChEBI:] synonym: "cis-Citral" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=WTEVQBCEXWBHNA-YFHOEESVBQ" RELATED InChIKey [ChEBI:] synonym: "Neral" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:106-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C09847 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010006 "LIPID MAPS instance" is_a: CHEBI:23317 ! citrals [Term] id: CHEBI:29021 name: hexane alt_id: CHEBI:10606 alt_id: CHEBI:116601 alt_id: CHEBI:24566 alt_id: CHEBI:24568 alt_id: CHEBI:43148 def: "An unbranched alkane containing six carbon atoms." [] synonym: "C6H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]4-CH3" RELATED [IUPAC:] synonym: "Hexan" RELATED [ChEBI:] synonym: "hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "HEXANE" EXACT [PDBeChem:] synonym: "Hexane" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VLKZOEOYAKHREP-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "n-Hexane" RELATED [KEGG COMPOUND:] xref: Beilstein:1730733 "Beilstein Registry Number" xref: ChemIDplus:110-54-3 "CAS Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: Gmelin:1985 "Gmelin Registry Number" xref: KEGG COMPOUND:110-54-3 "CAS Registry Number" xref: KEGG COMPOUND:C11271 "KEGG COMPOUND" xref: LIPID MAPS:LMFA11000007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:110-54-3 "CAS Registry Number" xref: PDBeChem:HEX "PDBeChem" is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:48355 ! non-polar solvent [Term] id: CHEBI:29022 name: N-benzyladenine alt_id: CHEBI:2173 alt_id: CHEBI:21881 alt_id: CHEBI:42414 alt_id: CHEBI:485067 def: "A 6-aminopurine that has formula C12H11N5." [] synonym: "6-(benzylamino)purine" RELATED [NIST Chemistry WebBook:] synonym: "6-[(phenylmethyl)amino]-9H-purine" RELATED [NIST Chemistry WebBook:] synonym: "6-BAP" RELATED [ChemIDplus:] synonym: "6-Benzylaminopurine" RELATED [KEGG COMPOUND:] synonym: "BAP" RELATED [ChemIDplus:] synonym: "benzyladenine" RELATED [ChemIDplus:] synonym: "C(Nc1ncnc2[nH]cnc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C12H11N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cytokinin B" RELATED [ChemIDplus:] synonym: "InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=NWBJYWHLCVSVIJ-YENFCIRVCT" RELATED InChIKey [ChEBI:] synonym: "N(6)-(benzylamino)purine" RELATED [ChemIDplus:] synonym: "N-benzyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-BENZYL-9H-PURIN-6-AMINE" RELATED [PDBeChem:] synonym: "N-Benzyladenine" EXACT [KEGG COMPOUND:] synonym: "N6-Benzyladenine" RELATED [KEGG COMPOUND:] xref: Beilstein:616790 "Beilstein Registry Number" xref: ChemIDplus:1214-39-7 "CAS Registry Number" xref: Gmelin:145502 "Gmelin Registry Number" xref: KEGG COMPOUND:1214-39-7 "CAS Registry Number" xref: KEGG COMPOUND:C11263 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1214-39-7 "CAS Registry Number" xref: PDBeChem:EMU "PDBeChem" is_a: CHEBI:20706 ! 6-aminopurine relationship: has_role CHEBI:23530 ! cytokinins relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:29023 name: (-)-stercobilin alt_id: CHEBI:6319 def: "A stercobilin that has formula C33H46N4O6." [] synonym: "(2R,3R,4S,10Z,16S,17R,18R)-3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "C33H46N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1[C@H](Cc2[nH]c(\\C=C3/N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C/3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEEUSUJLZQQESV-ABEGHZFEDT" RELATED InChIKey [ChEBI:] synonym: "L-Stercobilin" RELATED [KEGG COMPOUND:] synonym: "L-Urobilin" RELATED [KEGG COMPOUND:] synonym: "Stercobilin" RELATED [KEGG COMPOUND:] synonym: "stercobilin IX" RELATED [ChemIDplus:] xref: Beilstein:5326728 "Beilstein Registry Number" xref: ChemIDplus:34217-90-8 "CAS Registry Number" xref: KEGG COMPOUND:34217-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C05793 "KEGG COMPOUND" is_a: CHEBI:26756 ! stercobilin [Term] id: CHEBI:29024 name: 3-oxo-4-methylpentanoic acid alt_id: CHEBI:1621 alt_id: CHEBI:18673 synonym: "CC(C)C(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXLSKTZECNUVIS-FZOZFQFYCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:29025 name: N-glycoloylneuraminate alt_id: CHEBI:21729 alt_id: CHEBI:7286 def: "A N-acylneuraminate that has formula C11H18NO10." [] synonym: "3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C11H18NO10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1/fC11H18NO10/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJKUWYYUZCUJX-UWOFSIBTDD" RELATED InChIKey [ChEBI:] synonym: "N-Glycoloyl-neuraminate" RELATED [KEGG COMPOUND:] synonym: "N-Glycolylneuraminate" RELATED [KEGG COMPOUND:] synonym: "NeuNGc" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03410 "KEGG COMPOUND" is_a: CHEBI:21663 ! N-acylneuraminates [Term] id: CHEBI:29026 name: urobilinogen alt_id: CHEBI:27246 alt_id: CHEBI:5844 def: "A bilane that has formula C33H44N4O6." [] synonym: "2,17-diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,4,5,10,15,16,19,22,23,24-decahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilane-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "C33H44N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "I-Urobilinogen" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=OBHRVMZSZIDDEK-XUJUVXEQCJ" RELATED InChIKey [ChEBI:] synonym: "Mesobilirubinogen" RELATED [KEGG COMPOUND:] synonym: "mesobilirubinogen IXalpha" RELATED [JCBN:] synonym: "Urobilinogen" EXACT [KEGG COMPOUND:] synonym: "urobilinogen IXalpha" RELATED [JCBN:] xref: Beilstein:75461 "Beilstein Registry Number" xref: ChemIDplus:14684-37-8 "CAS Registry Number" xref: KEGG COMPOUND:14684-37-8 "CAS Registry Number" xref: KEGG COMPOUND:C05790 "KEGG COMPOUND" is_a: CHEBI:22866 ! bilanes [Term] id: CHEBI:29027 name: trans-1,2-dichloroethene alt_id: CHEBI:10701 alt_id: CHEBI:18808 alt_id: CHEBI:362232 def: "A 1,2-dichloroethene that has formula C2H2Cl2." [] synonym: "(E)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1,2-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-trans-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl\\C=C\\Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUSEUYYWQURPO-OWOJBTEDBH" RELATED InChIKey [ChEBI:] synonym: "trans-1,2-Dichloroethene" EXACT [KEGG COMPOUND:] synonym: "trans-1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "trans-Acetylene dichloride" RELATED [KEGG COMPOUND:] synonym: "trans-dichloroethylene" RELATED [ChemIDplus:] xref: ChemIDplus:1420761 "Beilstein Registry Number" xref: ChemIDplus:156-60-5 "CAS Registry Number" xref: Gmelin:259701 "Gmelin Registry Number" xref: KEGG COMPOUND:540-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C06791 "KEGG COMPOUND" xref: NIST Chemistry WebBook:156-60-5 "CAS Registry Number" xref: UM-BBD:c0034 "UM-BBD compID" is_a: CHEBI:18882 ! 1,2-dichloroethene [Term] id: CHEBI:29028 name: glucobrassicin alt_id: CHEBI:24815 alt_id: CHEBI:5398 def: "An indolylmethylglucosinolate that has formula C16H20N2O9S2." [] synonym: "1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-IMG" RELATED [ChemIDplus:] synonym: "3-Indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "3-Indolylmethylglucosinolate" RELATED [ChemIDplus:] synonym: "C16H20N2O9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glucobrassicin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=DNDNWOWHUWNBCK-YAFZIVRVDK" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:504069 "Beilstein Registry Number" xref: ChemIDplus:4356-52-9 "CAS Registry Number" xref: KEGG COMPOUND:C05837 "KEGG COMPOUND" is_a: CHEBI:24796 ! indolylmethylglucosinolate is_a: CHEBI:24821 ! indolyl carbohydrate [Term] id: CHEBI:29031 name: phosphinic acid alt_id: CHEBI:26042 alt_id: CHEBI:8138 def: "A member of the phosphinic acids that has formula H3O2P." [] synonym: "[H]OP([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "[PH2(OH)O]" RELATED [MolBase:] synonym: "[PH2O(OH)]" RELATED [IUPAC:] synonym: "dihydridodioxophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H2PO(OH)" RELATED [IUPAC:] synonym: "H3O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "HPH2O2" RELATED [IUPAC:] synonym: "hydrogen dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypophosphorous acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/H3O2P/c1-3-2/h3H2,(H,1,2)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACVYVLVWPXVTIT-OKIMJQNECY" RELATED InChIKey [ChEBI:] synonym: "Phosphinic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:6303-21-5 "CAS Registry Number" xref: Gmelin:25147 "Gmelin Registry Number" xref: KEGG COMPOUND:6303-21-5 "CAS Registry Number" xref: KEGG COMPOUND:C05339 "KEGG COMPOUND" xref: MolBase:594 "MolBase" is_a: CHEBI:26044 ! phosphinic acids is_a: CHEBI:33457 ! phosphorus oxoacid relationship: is_conjugate_acid_of CHEBI:29198 ! phosphinate [Term] id: CHEBI:29032 name: (R)-pantothenate alt_id: CHEBI:11008 alt_id: CHEBI:18700 def: "A pantothenate that has formula C9H16NO5." [] synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)" RELATED [ChemIDplus:] synonym: "(R)-Pantothenate" EXACT [KEGG COMPOUND:] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1/fC9H16NO5/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHOKWGTUZJEAQD-LVTUHKJJDB" RELATED InChIKey [ChEBI:] synonym: "pantothenate" RELATED [ChemIDplus:] xref: ChemIDplus:20938-62-9 "CAS Registry Number" xref: Gmelin:775395 "Gmelin Registry Number" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" is_a: CHEBI:16454 ! pantothenate is_a: CHEBI:25847 ! pantothenates relationship: is_conjugate_base_of CHEBI:46905 ! (R)-pantothenic acid [Term] id: CHEBI:29033 name: iron(2+) alt_id: CHEBI:13319 alt_id: CHEBI:13321 alt_id: CHEBI:21129 alt_id: CHEBI:24876 alt_id: CHEBI:34754 alt_id: CHEBI:49599 def: "An iron cation that has formula Fe." [] synonym: "[Fe++]" RELATED SMILES [ChEBI:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "FE (II) ION" RELATED [PDBeChem:] synonym: "Fe(II)" RELATED [KEGG COMPOUND:] synonym: "Fe2+" RELATED [KEGG COMPOUND:] synonym: "Ferrous ion" RELATED [KEGG COMPOUND:] synonym: "InChI=1/Fe/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWYNVVGOOAEACU-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "iron ion(2+)" RELATED [ChemIDplus:] synonym: "iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Iron(2+)" EXACT [KEGG COMPOUND:] synonym: "iron(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15438-31-0 "CAS Registry Number" xref: Gmelin:6845 "Gmelin Registry Number" xref: KEGG COMPOUND:C14818 "KEGG COMPOUND" xref: PDBeChem:FE2 "PDBeChem" is_a: CHEBI:24875 ! iron cation is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:29034 name: iron(3+) alt_id: CHEBI:13320 alt_id: CHEBI:21130 alt_id: CHEBI:24877 alt_id: CHEBI:34755 alt_id: CHEBI:49595 def: "An iron cation that has formula Fe." [] synonym: "[Fe+3]" RELATED SMILES [ChEBI:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "FE (III) ION" RELATED [PDBeChem:] synonym: "Fe(3+)" RELATED [IUPAC:] synonym: "Fe(III)" RELATED [KEGG COMPOUND:] synonym: "Fe3+" RELATED [KEGG COMPOUND:] synonym: "Ferric ion" RELATED [KEGG COMPOUND:] synonym: "InChI=1/Fe/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLYFUHAOXGGBS-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Iron(3+)" EXACT [KEGG COMPOUND:] synonym: "iron(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "iron, ion (Fe(3+))" RELATED [ChemIDplus:] xref: ChemIDplus:20074-52-6 "CAS Registry Number" xref: Gmelin:15986 "Gmelin Registry Number" xref: KEGG COMPOUND:C14819 "KEGG COMPOUND" xref: PDBeChem:FE "PDBeChem" is_a: CHEBI:24875 ! iron cation is_a: CHEBI:27153 ! monoatomic trication [Term] id: CHEBI:29035 name: manganese(2+) alt_id: CHEBI:21435 alt_id: CHEBI:25156 alt_id: CHEBI:49749 def: "A manganese cation that has formula Mn." [] synonym: "[Mn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=WAEMQWOKJMHJLA-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "MANGANESE (II) ION" RELATED [PDBeChem:] synonym: "manganese(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(II)" RELATED [ChemIDplus:] synonym: "manganese(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese, ion (Mn2+)" RELATED [ChemIDplus:] synonym: "manganous ion" RELATED [ChemIDplus:] synonym: "Mn" RELATED FORMULA [ChEBI:] xref: ChemIDplus:16397-91-4 "CAS Registry Number" xref: Gmelin:6858 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16397-91-4 "CAS Registry Number" xref: PDBeChem:MN "PDBeChem" is_a: CHEBI:25155 ! manganese cation is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:29036 name: copper(2+) alt_id: CHEBI:187251 alt_id: CHEBI:20882 alt_id: CHEBI:23380 alt_id: CHEBI:49550 def: "A copper cation that has formula Cu." [] synonym: "[Cu++]" RELATED SMILES [ChEBI:] synonym: "COPPER (II) ION" RELATED [PDBeChem:] synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) cation" RELATED [ChEBI:] synonym: "copper, ion (Cu2+)" RELATED [ChemIDplus:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "Cu(II)" RELATED [ChEBI:] synonym: "Cu2+" RELATED [ChEBI:] synonym: "cupric ion" RELATED [ChEBI:] synonym: "InChI=1/Cu/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JPVYNHNXODAKFH-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15158-11-9 "CAS Registry Number" xref: Gmelin:6855 "Gmelin Registry Number" xref: PDBeChem:CU "PDBeChem" is_a: CHEBI:23378 ! copper cation is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:29037 name: copper(3+) alt_id: CHEBI:20883 alt_id: CHEBI:23381 def: "A copper cation that has formula Cu." [] synonym: "[Cu+3]" RELATED SMILES [ChEBI:] synonym: "copper(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(III) cation" RELATED [ChEBI:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "Cu(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu(III)" RELATED [ChEBI:] synonym: "Cu3+" RELATED [ChEBI:] synonym: "InChI=1/Cu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XYNZKHQSHVOGHB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] is_a: CHEBI:23378 ! copper cation is_a: CHEBI:27153 ! monoatomic trication [Term] id: CHEBI:29039 name: 3-phosphatidyl-1'-(3'-O-L-lysyl)glycerol alt_id: CHEBI:11878 alt_id: CHEBI:20188 is_a: CHEBI:17517 ! phosphatidylglycerol is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:2904 name: atenolol alt_id: CHEBI:101279 def: "An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent." [] synonym: "1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" RELATED [ChemIDplus:] synonym: "4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" RELATED [ChemIDplus:] synonym: "atenolol" RELATED INN [KEGG DRUG:] synonym: "atenololum" RELATED INN [ChemIDplus:] synonym: "C14H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/f/h15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=METKIMKYRPQLGS-YHSKDTNECH" RELATED InChIKey [ChEBI:] xref: Beilstein:2739235 "Beilstein Registry Number" xref: ChemIDplus:29122-68-7 "CAS Registry Number" xref: DrugBank:29122-68-7 "CAS Registry Number" xref: DrugBank:DB00335 "DrugBank" xref: Gmelin:2179742 "Gmelin Registry Number" xref: KEGG DRUG:29122-68-7 "CAS Registry Number" xref: KEGG DRUG:D00235 "KEGG DRUG" xref: NIST Chemistry WebBook:29122-68-7 "CAS Registry Number" xref: Patent:DE2007751 "Patent" xref: Patent:US3663607 "Patent" xref: Patent:US3836671 "Patent" is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:29041 name: manganese(3+) alt_id: CHEBI:13383 alt_id: CHEBI:21436 alt_id: CHEBI:25157 alt_id: CHEBI:49743 def: "A manganese cation that has formula Mn." [] synonym: "[Mn+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMIPFLVOWGHZQD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "MANGANESE (III) ION" RELATED [PDBeChem:] synonym: "manganese(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(3+), ion" RELATED [ChemIDplus:] synonym: "manganese(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "manganic ion" RELATED [ChEBI:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "Mn(3+)" RELATED [IUPAC:] xref: ChemIDplus:14546-48-6 "CAS Registry Number" xref: Gmelin:15999 "Gmelin Registry Number" xref: PDBeChem:MN3 "PDBeChem" is_a: CHEBI:25155 ! manganese cation is_a: CHEBI:27153 ! monoatomic trication [Term] id: CHEBI:29042 name: alpha-D-glucose 1-phosphate alt_id: CHEBI:10246 alt_id: CHEBI:12320 alt_id: CHEBI:12970 alt_id: CHEBI:21004 alt_id: CHEBI:42623 def: "A D-glucopyranose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "ALPHA-D-GLUCOSE-1-PHOSPHATE" RELATED [PDBeChem:] synonym: "alpha-D-Glucose-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-JVKUBTDQDX" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:87853 "Beilstein Registry Number" xref: ChemIDplus:59-56-3 "CAS Registry Number" xref: KEGG COMPOUND:59-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C11450 "KEGG COMPOUND" xref: PDBeChem:G1P "PDBeChem" is_a: CHEBI:16077 ! D-glucopyranose 1-phosphate relationship: has_functional_parent CHEBI:17925 ! alpha-D-glucose relationship: is_conjugate_acid_of CHEBI:58601 ! alpha-D-glucose 1-phosphate(2-) [Term] id: CHEBI:29043 name: O-beta-D-glucosyl-cis-zeatin alt_id: CHEBI:12704 alt_id: CHEBI:21945 alt_id: CHEBI:21946 def: "A O-beta-D-glucosylzeatin that has formula C16H23N5O6." [] synonym: "(2Z)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUPDCCPAOMDMPT-LXFSBZLZDV" RELATED InChIKey [ChEBI:] xref: Beilstein:6540777 "Beilstein Registry Number" is_a: CHEBI:38646 ! O-beta-D-glucosylzeatin [Term] id: CHEBI:29044 name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate alt_id: CHEBI:11504 alt_id: CHEBI:11505 alt_id: CHEBI:19447 def: "A muconate semialdehyde that has formula C7H5NO5." [] synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H5NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/fC7H5NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-QPNOBPSTCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:25422 ! muconate semialdehyde is_a: CHEBI:36147 ! oxo dicarboxylate relationship: is_conjugate_base_of CHEBI:19448 ! 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid [Term] id: CHEBI:29045 name: maleamic acid alt_id: CHEBI:14558 alt_id: CHEBI:25117 alt_id: CHEBI:6652 def: "A monocarboxylic acid that has formula C4H5NO3." [] synonym: "(2Z)-4-amino-4-oxobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-amino-4-oxo-2-butenoic acid" RELATED [ChEBI:] synonym: "C4H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-/f/h7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FSQQTNAZHBEJLS-JGDIXOQDDE" RELATED InChIKey [ChEBI:] synonym: "Maleamic acid" EXACT [KEGG COMPOUND:] synonym: "NC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:557-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C01596 "KEGG COMPOUND" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:18300 ! maleic acid relationship: is_conjugate_acid_of CHEBI:16146 ! maleamate [Term] id: CHEBI:29051 name: D-mannosyl undecaprenyl phosphate alt_id: CHEBI:13001 alt_id: CHEBI:21061 def: "A mannose phosphate that has formula C61H101O9P." [] synonym: "1-O-{hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yloxy]phosphoryl}-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H101O9P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1/f/h66H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGWCSVFNNDSUBK-DYCNSTIMDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:21060 ! mannose phosphate is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate relationship: is_conjugate_acid_of CHEBI:58602 ! D-mannosyl undecaprenyl phosphate(1-) [Term] id: CHEBI:29052 name: D-glyceraldehyde 3-phosphate alt_id: CHEBI:12983 alt_id: CHEBI:12984 alt_id: CHEBI:181 alt_id: CHEBI:21026 def: "A glyceraldehyde 3-phosphate that has formula C3H7O6P." [] synonym: "(2R)-2-Hydroxy-3-(phosphonooxy)-propanal" RELATED [KEGG COMPOUND:] synonym: "(2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glyceraldehyde 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-glyceraldehyde 3-phosphate" EXACT [UniProt:] synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LXJXRIRHZLFYRP-PRLLIMAUDK" RELATED InChIKey [ChEBI:] xref: Beilstein:1725007 "Beilstein Registry Number" xref: KEGG COMPOUND:591-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C00118 "KEGG COMPOUND" is_a: CHEBI:17138 ! glyceraldehyde 3-phosphate relationship: has_functional_parent CHEBI:17378 ! D-glyceraldehyde relationship: is_enantiomer_of CHEBI:48932 ! L-glyceraldehyde 3-phosphate [Term] id: CHEBI:29053 name: pyridine-3,4-diol alt_id: CHEBI:11700 alt_id: CHEBI:1389 alt_id: CHEBI:19893 alt_id: CHEBI:230082 def: "A dihydroxypyridine that has formula C5H5NO2." [] synonym: "3,4-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCUUVWCJGRQCMZ-QDQILVOLCW" RELATED InChIKey [ChEBI:] synonym: "Oc1ccncc1O" RELATED SMILES [ChEBI:] synonym: "pyridine-3,4-diol" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:10182-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C02932 "KEGG COMPOUND" is_a: CHEBI:23793 ! dihydroxypyridine [Term] id: CHEBI:29055 name: 3,4-dihydroxyphenylpyruvate alt_id: CHEBI:11698 alt_id: CHEBI:19890 synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" RELATED [ChEBI:] synonym: "C9H7O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1/fC9H7O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQQFFJFGLSKYIR-GPEOLBJTCN" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: is_conjugate_base_of CHEBI:19891 ! 3,4-dihydroxyphenylpyruvic acid [Term] id: CHEBI:29056 name: lipid IVa alt_id: CHEBI:11407 alt_id: CHEBI:19292 alt_id: CHEBI:19294 alt_id: CHEBI:863 def: "A lipid As that has formula C68H130N2O23P2." [] synonym: "2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H130N2O23P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1/f/h69-70,81-82,84-85H" RELATED InChI [ChEBI:] synonym: "InChIKey=KVJWZTLXIROHIL-XJNZCOOUDP" RELATED InChIKey [ChEBI:] synonym: "Lipid A disaccharide bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Lipid IV(A)" RELATED [KEGG COMPOUND:] xref: Beilstein:4648798 "Beilstein Registry Number" xref: KEGG COMPOUND:C04919 "KEGG COMPOUND" xref: LIPID MAPS:LMSL01040001 "LIPID MAPS instance" is_a: CHEBI:25051 ! lipid As relationship: is_conjugate_acid_of CHEBI:58603 ! lipid IVa(4-) [Term] id: CHEBI:29057 name: keratan alt_id: CHEBI:14490 alt_id: CHEBI:24954 is_a: CHEBI:18085 ! glycosaminoglycan [Term] id: CHEBI:29060 name: alpha-pinene oxide alt_id: CHEBI:10327 alt_id: CHEBI:12341 alt_id: CHEBI:22466 alt_id: CHEBI:525596 def: "A pinane monoterpenoid that has formula C10H16O." [] synonym: "2,3-epoxypinane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane" RELATED [IUPAC:] synonym: "2-pinene oxide" RELATED [ChemIDplus:] synonym: "alpha-pinene epoxide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Pinene-oxide" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CC3OC3(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NQFUSWIGRKFAHK-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:80360 "Beilstein Registry Number" xref: ChEBI:c0679 "UM-BBD compID" xref: ChemIDplus:1686-14-2 "CAS Registry Number" xref: Gmelin:1773234 "Gmelin Registry Number" xref: KEGG COMPOUND:72936-74-4 "CAS Registry Number" xref: KEGG COMPOUND:C02759 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1686-14-2 "CAS Registry Number" xref: UM-BBD:74525-43-2 "CAS Registry Number" is_a: CHEBI:26133 ! pinane monoterpenoid [Term] id: CHEBI:29062 name: GDP-glucose alt_id: CHEBI:13337 alt_id: CHEBI:21166 synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:21167 ! GDP-hexose [Term] id: CHEBI:29063 name: L-mimosine alt_id: CHEBI:11029 alt_id: CHEBI:18732 alt_id: CHEBI:375 alt_id: CHEBI:507745 def: "A L-alpha-amino acid that has formula C8H10N2O4." [] synonym: "(2S)-2-amino-3-(3-hydroxy-4-oxopyridin-1(4H)-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" RELATED [ChEBI:] synonym: "C8H10N2O4" RELATED FORMULA [ChEBI:] synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WZNJWVWKTVETCG-ZUNUQWMWDH" RELATED InChIKey [ChEBI:] synonym: "L-mimosine" EXACT [UniProt:] synonym: "L-Mimosine" EXACT [KEGG COMPOUND:] synonym: "N[C@@H](Cn1ccc(=O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:500-44-7 "CAS Registry Number" xref: KEGG COMPOUND:C04771 "KEGG COMPOUND" is_a: CHEBI:15705 ! L-alpha-amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:58604 ! L-mimosine(1-) [Term] id: CHEBI:29064 name: 1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one alt_id: CHEBI:11177 alt_id: CHEBI:18947 alt_id: CHEBI:552 def: "A nonanone that has formula C10H16O3." [] synonym: "1,6,6-trimethyl-2,7-dioxabicyclo-[3.2.2]nonan-3-one" RELATED [ChEBI:] synonym: "1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT [KEGG COMPOUND:] synonym: "C10H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)OC2(C)CCC1CC(=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KAUZXNDCPVMFCH-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04718 "KEGG COMPOUND" is_a: CHEBI:25579 ! nonanone [Term] id: CHEBI:29065 name: N-acetyl-O-acetylneuraminate alt_id: CHEBI:12450 alt_id: CHEBI:21568 synonym: "N-acetyl-O-acetylneuraminate" EXACT [UniProt:] synonym: "N-acetyl-O-acetylneuraminates" RELATED [ChEBI:] is_a: CHEBI:21619 ! N-acetylneuraminates [Term] id: CHEBI:29067 name: carboxylic acid anion alt_id: CHEBI:13626 alt_id: CHEBI:13945 alt_id: CHEBI:23026 alt_id: CHEBI:58657 def: "Conjugate base of a carboxylic acid." [] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:] synonym: "carboxylic acid anions" RELATED [ChEBI:] synonym: "carboxylic anions" RELATED [ChEBI:] synonym: "CO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35406 ! oxoanion is_a: CHEBI:36586 ! carbonyl compound relationship: is_conjugate_base_of CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:29069 name: phthalic acid alt_id: CHEBI:14832 alt_id: CHEBI:226915 alt_id: CHEBI:26093 alt_id: CHEBI:44902 alt_id: CHEBI:8174 def: "A benzenedicarboxylic acid that has formula C8H6O4." [] synonym: "1,2-Benzenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "benzene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XNGIFLGASWRNHJ-FLKJISBTCG" RELATED InChIKey [ChEBI:] synonym: "o-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "ortho-phthalic acid" RELATED [ChEBI:] synonym: "PHTHALIC ACID" EXACT [PDBeChem:] synonym: "Phthalic acid" EXACT [KEGG COMPOUND:] synonym: "phthalic acid" EXACT [UniProt:] xref: Beilstein:608199 "Beilstein Registry Number" xref: ChemIDplus:88-99-3 "CAS Registry Number" xref: Gmelin:27343 "Gmelin Registry Number" xref: KEGG COMPOUND:88-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C01606 "KEGG COMPOUND" xref: NIST Chemistry WebBook:88-99-3 "CAS Registry Number" xref: PDBeChem:PHT "PDBeChem" is_a: CHEBI:26094 ! benzenedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:30800 ! phthalate(1-) [Term] id: CHEBI:29071 name: 3-deoxy-D-glycero-hexo-2,5-diulosonate alt_id: CHEBI:10901 alt_id: CHEBI:11790 alt_id: CHEBI:20004 def: "A dioxo monocarboxylic acid anion that has formula C6H7O6." [] synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1/fC6H7O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IBGYNIRCYXIAON-VNUYQDDSDZ" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35979 ! dioxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15623 ! 3-deoxy-D-glycero-hexo-2,5-diulosonic acid [Term] id: CHEBI:29073 name: L-ascorbic acid alt_id: CHEBI:159566 alt_id: CHEBI:21240 alt_id: CHEBI:2868 alt_id: CHEBI:40892 alt_id: CHEBI:542550 alt_id: CHEBI:543348 alt_id: CHEBI:544987 alt_id: CHEBI:545311 alt_id: CHEBI:546354 alt_id: CHEBI:552115 alt_id: CHEBI:561651 alt_id: CHEBI:561656 alt_id: CHEBI:563665 alt_id: CHEBI:564619 alt_id: CHEBI:566701 alt_id: CHEBI:568596 alt_id: CHEBI:576492 alt_id: CHEBI:579922 alt_id: CHEBI:581387 alt_id: CHEBI:581463 alt_id: CHEBI:584269 alt_id: CHEBI:585299 alt_id: CHEBI:585610 alt_id: CHEBI:591428 alt_id: CHEBI:592270 alt_id: CHEBI:592666 alt_id: CHEBI:593074 alt_id: CHEBI:595678 alt_id: CHEBI:597355 alt_id: CHEBI:597485 alt_id: CHEBI:598698 alt_id: CHEBI:604390 alt_id: CHEBI:608018 alt_id: CHEBI:611605 alt_id: CHEBI:613076 alt_id: CHEBI:614134 alt_id: CHEBI:621213 alt_id: CHEBI:623844 def: "An ascorbic acid that has formula C6H8O6." [] synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "acide ascorbique" RELATED INN [ChemIDplus:] synonym: "acido ascorbico" RELATED INN [ChemIDplus:] synonym: "acidum ascorbicum" RELATED INN [ChemIDplus:] synonym: "acidum ascorbinicum" RELATED [ChemIDplus:] synonym: "Ascoltin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ascorbic acid" RELATED INN [KEGG DRUG:] synonym: "ASCORBIC ACID" RELATED [PDBeChem:] synonym: "Ascorbic acid" RELATED [KEGG COMPOUND:] synonym: "Ascorbicap" RELATED [KEGG DRUG:] synonym: "Ascorbinsaeure" RELATED [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCBT" RELATED InChIKey [ChEBI:] synonym: "L-(+)-ascorbic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Ascorbate" RELATED [KEGG COMPOUND:] synonym: "L-Ascorbic acid" EXACT [KEGG COMPOUND:] synonym: "L-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Vitamin C" RELATED [KEGG COMPOUND:] xref: Beilstein:84272 "Beilstein Registry Number" xref: ChemIDplus:50-81-7 "CAS Registry Number" xref: Gmelin:4087 "Gmelin Registry Number" xref: KEGG COMPOUND:50-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C00072 "KEGG COMPOUND" xref: KEGG DRUG:D00018 "KEGG DRUG" xref: NIST Chemistry WebBook:50-81-7 "CAS Registry Number" xref: PDBeChem:ASC "PDBeChem" is_a: CHEBI:22652 ! ascorbic acid relationship: has_role CHEBI:21241 ! vitamin C relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:27314 ! water-soluble vitamin relationship: is_conjugate_acid_of CHEBI:38290 ! L-ascorbate relationship: is_enantiomer_of CHEBI:51384 ! D-ascorbic acid [Term] id: CHEBI:29074 name: dolichyl palmitate alt_id: CHEBI:14199 alt_id: CHEBI:23884 is_a: CHEBI:16030 ! acyldolichol is_a: CHEBI:25835 ! palmitate ester [Term] id: CHEBI:29075 name: mononucleotide alt_id: CHEBI:14616 alt_id: CHEBI:25404 alt_id: CHEBI:6983 synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Mononucleotide" EXACT [KEGG COMPOUND:] synonym: "mononucleotide" EXACT [UniProt:] synonym: "mononucleotides" RELATED [ChEBI:] xref: KEGG COMPOUND:C02171 "KEGG COMPOUND" is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:29076 name: 3''-adenylylstreptomycin alt_id: CHEBI:11667 alt_id: CHEBI:1316 alt_id: CHEBI:19819 def: "A nucleotide-oligosaccharide that has formula C31H51N12O18P." [] synonym: "3''-Adenylylstreptomycin" EXACT [KEGG COMPOUND:] synonym: "[3-(5'-adenylyl)-2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H51N12O18P" RELATED FORMULA [ChEBI:] synonym: "C31H51N12O18P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1/f/h33,35,41-42,53H,32,34,36H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXCKFFAFJMNLBC-BRTAKPAUDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03462 "KEGG COMPOUND" is_a: CHEBI:26787 ! streptomycin phosphate is_a: CHEBI:35244 ! nucleotide-oligosaccharide is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_functional_parent CHEBI:17076 ! streptomycin relationship: is_conjugate_base_of CHEBI:58605 ! 3''-adenylylstreptomycin(2+) [Term] id: CHEBI:29081 name: synephrine alt_id: CHEBI:11190 alt_id: CHEBI:144648 alt_id: CHEBI:18964 alt_id: CHEBI:570 def: "An ethanolamine that has formula C9H13NO2." [] synonym: "1-(4-hydroxyphenyl)-2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-Hydroxyphenyl)-2-(methylamino)ethanol" RELATED [KEGG COMPOUND:] synonym: "1-(4-hydroxyphenyl)-2-methylaminoethanol" RELATED [ChemIDplus:] synonym: "4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNCC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Oxedrine" RELATED [ChemIDplus:] synonym: "p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "Sympatol" RELATED [ChemIDplus:] synonym: "Synephrine" EXACT [ChemIDplus:] xref: Beilstein:1103010 "Beilstein Registry Number" xref: ChemIDplus:94-07-5 "CAS Registry Number" xref: KEGG COMPOUND:C04548 "KEGG COMPOUND" is_a: CHEBI:23981 ! ethanolamines relationship: is_conjugate_base_of CHEBI:58606 ! synephrinium [Term] id: CHEBI:29083 name: N-methyl-L-glutamate(1-) alt_id: CHEBI:12517 alt_id: CHEBI:12605 alt_id: CHEBI:21754 synonym: "(2S)-2-(methylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1/fC6H10NO4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLBVNMSMFQMKEY-YEZAHEBQDJ" RELATED InChIKey [ChEBI:] synonym: "N-methyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-glutamate" RELATED [ChEBI:] synonym: "N-methyl-L-glutamate(1-)" EXACT [JCBN:] relationship: has_functional_parent CHEBI:29985 ! L-glutamate(1-) relationship: is_conjugate_base_of CHEBI:16440 ! N-methyl-L-glutamic acid [Term] id: CHEBI:29084 name: (2->1)-beta-D-fructan alt_id: CHEBI:10844 alt_id: CHEBI:18520 alt_id: CHEBI:19275 is_a: CHEBI:28796 ! fructan [Term] id: CHEBI:29086 name: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid alt_id: CHEBI:11819 alt_id: CHEBI:1512 alt_id: CHEBI:20049 def: "A seco-androstane that has formula C19H24O6." [] synonym: "3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT [UniProt:] synonym: "[H][C@@]1(CCC(=O)C(\\C)=C/C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=HRJXKKSJPNWKCP-XWKKIFRQDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04844 "KEGG COMPOUND" is_a: CHEBI:26616 ! seco-androstane relationship: is_conjugate_acid_of CHEBI:58607 ! 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate [Term] id: CHEBI:29089 name: 1,2-diacyl-sn-glycerol 3-phosphate alt_id: CHEBI:11149 alt_id: CHEBI:18879 def: "An sn-glycerol 3-phosphate compound having unspecified O-acyl groups at the 1- and 2-positions." [] synonym: "1,2-diacyl-sn-glycerol 3-phosphates" RELATED [ChEBI:] synonym: "C5H7O8PR2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16337 ! phosphatidic acid is_a: CHEBI:26706 ! sn-glycerol 3-phosphates relationship: is_conjugate_acid_of CHEBI:58608 ! 1,2-diacyl-sn-glycerol 3-phosphate(2-) [Term] id: CHEBI:2909 name: atisine synonym: "[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@]2(C)CN2CCOC12)C(=C)[C@H]4O" RELATED SMILES [ChEBI:] synonym: "Anthorine" RELATED [ChemIDplus:] synonym: "atisine" EXACT IUPAC_NAME [IUPAC:] synonym: "Atisine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWVIBDAKHDJCNY-PTRUQLRHBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1085811 "Beilstein Registry Number" xref: ChemIDplus:466-43-3 "CAS Registry Number" xref: KEGG COMPOUND:466-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C08660 "KEGG COMPOUND" is_a: CHEBI:23847 ! diterpene alkaloid is_a: CHEBI:38525 ! terpene alkaloid fundamental parent [Term] id: CHEBI:29090 name: D-2-aminohexano-6-lactam alt_id: CHEBI:12885 alt_id: CHEBI:154227 alt_id: CHEBI:20889 alt_id: CHEBI:4078 def: "A 2-aminohexano-6-lactam that has formula C6H12N2O." [] synonym: "(3R)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2-Amino-hexano-6-lactam" RELATED [KEGG COMPOUND:] synonym: "D-alpha-amino-epsilon-caprolactam" RELATED [ChEBI:] synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-SCXRMYBXDW" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:471536 "Beilstein Registry Number" xref: KEGG COMPOUND:C05328 "KEGG COMPOUND" is_a: CHEBI:19471 ! 2-aminohexano-6-lactam relationship: is_conjugate_base_of CHEBI:58609 ! D-2-ammoniohexano-6-lactam relationship: is_enantiomer_of CHEBI:17342 ! L-2-aminohexano-6-lactam [Term] id: CHEBI:29091 name: nocardicin E alt_id: CHEBI:14663 alt_id: CHEBI:25571 def: "A nocardicin that has formula C19H17N3O7." [] synonym: "(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17N3O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1/f/h20,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMMOYDKOFASOBV-YCNXTOOTDF" RELATED InChIKey [ChEBI:] synonym: "O\\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:3598528 "Beilstein Registry Number" xref: ChemIDplus:63555-59-9 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:25572 ! nocardicin relationship: is_conjugate_acid_of CHEBI:58610 ! nocardicin E(1-) [Term] id: CHEBI:29094 name: homoisocitric acid alt_id: CHEBI:11761 alt_id: CHEBI:24618 def: "A tricarboxylic acid that has formula C7H10O7." [] synonym: "1-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2-hydroxyadipic acid" RELATED [ChEBI:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/f/h8,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-BEGVSOPACX" RELATED InChIKey [ChEBI:] synonym: "OC(C(CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1794431 "Beilstein Registry Number" is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:36456 ! homoisocitrate(1-) [Term] id: CHEBI:29096 name: (1->2)-beta-D-fructan alt_id: CHEBI:10797 alt_id: CHEBI:18501 alt_id: CHEBI:18864 is_a: CHEBI:28796 ! fructan [Term] id: CHEBI:29098 name: nucleoside Q alt_id: CHEBI:13421 alt_id: CHEBI:26471 is_a: CHEBI:50660 ! 7-deazaguanine ribonucleoside [Term] id: CHEBI:29101 name: sodium(1+) alt_id: CHEBI:26717 alt_id: CHEBI:49766 alt_id: CHEBI:9175 def: "An elemental sodium that has formula Na." [] synonym: "[Na+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKNQFGJONOIPTF-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Na(+)" RELATED [IUPAC:] synonym: "Na+" RELATED [KEGG COMPOUND:] synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ion" RELATED [UniProt:] synonym: "SODIUM ION" RELATED [PDBeChem:] synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:17341-25-2 "CAS Registry Number" xref: Gmelin:15196 "Gmelin Registry Number" xref: KEGG COMPOUND:C01330 "KEGG COMPOUND" xref: NIST Chemistry WebBook:17341-25-2 "CAS Registry Number" xref: PDBeChem:NA "PDBeChem" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37246 ! elemental sodium [Term] id: CHEBI:29102 name: natride def: "An elemental sodium that has formula Na." [] synonym: "[Na-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGHZEYNQYAORP-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "Na(-)" RELATED [IUPAC:] synonym: "natride" EXACT IUPAC_NAME [IUPAC:] synonym: "natride(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "natride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium anion" RELATED [NIST Chemistry WebBook:] xref: Gmelin:14914 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19181-13-6 "CAS Registry Number" is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:37246 ! elemental sodium [Term] id: CHEBI:29103 name: potassium(1+) alt_id: CHEBI:26219 alt_id: CHEBI:49685 alt_id: CHEBI:8345 def: "An elemental potassium that has formula K." [] synonym: "[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYPAHLBTDXSSS-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "K" RELATED FORMULA [KEGG COMPOUND:] synonym: "K(+)" RELATED [IUPAC:] synonym: "K+" RELATED [KEGG COMPOUND:] synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium ion" RELATED [UniProt:] synonym: "POTASSIUM ION" RELATED [PDBeChem:] synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:15203 "Gmelin Registry Number" xref: KEGG COMPOUND:C00238 "KEGG COMPOUND" xref: NIST Chemistry WebBook:24203-36-9 "CAS Registry Number" xref: PDBeChem:K "PDBeChem" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37247 ! elemental potassium [Term] id: CHEBI:29104 name: kalide def: "An elemental potassium that has formula K." [] synonym: "[K-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWWOIRWVTCLRBA-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "K(-)" RELATED [IUPAC:] synonym: "kalide" EXACT IUPAC_NAME [IUPAC:] synonym: "kalide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "kalide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Potassium anion" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:19128-96-2 "CAS Registry Number" is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:37247 ! elemental potassium [Term] id: CHEBI:29105 name: zinc(2+) alt_id: CHEBI:10113 alt_id: CHEBI:27368 alt_id: CHEBI:49972 alt_id: CHEBI:49982 def: "A zinc ion that has formula Zn." [] synonym: "[Zn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTFCDOFLOPIGGS-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "zinc cation" RELATED [IUPAC:] synonym: "ZINC ION" RELATED [PDBeChem:] synonym: "zinc(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc, ion (Zn2+)" RELATED [ChemIDplus:] synonym: "Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "Zn(2+)" RELATED [IUPAC:] synonym: "Zn(II)" RELATED [KEGG COMPOUND:] synonym: "Zn2+" RELATED [KEGG COMPOUND:] xref: ChemIDplus:23713-49-7 "CAS Registry Number" xref: Gmelin:6869 "Gmelin Registry Number" xref: KEGG COMPOUND:C00038 "KEGG COMPOUND" xref: PDBeChem:ZN "PDBeChem" is_a: CHEBI:25213 ! metal cation is_a: CHEBI:27365 ! zinc ion is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:29107 name: 24-methylidenelophenol alt_id: CHEBI:11664 alt_id: CHEBI:1305 def: "A 3beta-hydroxy steroid that has formula C29H48O." [] synonym: "24-Methylene lophenol" RELATED [KEGG COMPOUND:] synonym: "4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol" RELATED [KEGG COMPOUND:] synonym: "4alpha-methyl-5alpha-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSMKYRDCCSNYFM-AAGDOFLIBA" RELATED InChIKey [ChEBI:] xref: Beilstein:3655840 "Beilstein Registry Number" xref: KEGG COMPOUND:C11522 "KEGG COMPOUND" xref: LIPID MAPS:LMST01030100 "LIPID MAPS instance" is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_parent_hydride CHEBI:26773 ! stigmastane [Term] id: CHEBI:29108 name: calcium(2+) alt_id: CHEBI:22988 alt_id: CHEBI:3308 alt_id: CHEBI:48760 def: "A calcium cation that has formula Ca." [] synonym: "[Ca++]" RELATED SMILES [ChEBI:] synonym: "Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ca(2+)" RELATED [IUPAC:] synonym: "Ca2+" RELATED [KEGG COMPOUND:] synonym: "CALCIUM ION" RELATED [PDBeChem:] synonym: "calcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Ca/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BHPQYMZQTOCNFJ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14127-61-8 "CAS Registry Number" xref: Gmelin:6850 "Gmelin Registry Number" xref: KEGG COMPOUND:C00076 "KEGG COMPOUND" xref: NIST Chemistry WebBook:14127-61-8 "CAS Registry Number" xref: PDBeChem:CA "PDBeChem" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:39123 ! calcium cation [Term] id: CHEBI:29109 name: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol alt_id: CHEBI:11085 alt_id: CHEBI:18462 alt_id: CHEBI:67 def: "A naphthol that has formula C17H27NO3." [] synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" RELATED [KEGG COMPOUND:] synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" RELATED [ChEBI:] synonym: "5-[rac-(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO3" RELATED FORMULA [ChEBI:] synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@@H](O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:] synonym: "Dihydrobunolol" RELATED [ChemIDplus:] synonym: "InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGXDICLRWHYEIS-KEKZHRQWBR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:38947-37-4 "CAS Registry Number" xref: KEGG COMPOUND:C04875 "KEGG COMPOUND" is_a: CHEBI:25392 ! naphthols relationship: is_conjugate_base_of CHEBI:58611 ! (+-)-5-[3-(tert-butylaminium)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+) [Term] id: CHEBI:2911 name: atorvastatin calcium trihydrate def: "A hydrate that has formula (C33H34FN2O5)2.3H2O.Ca." [] synonym: "(C33H34FN2O5)2.3H2O.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "C66H74CaF2N4O13" RELATED FORMULA [ChEBI:] synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cardyl" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1/f2C33H34FN2O5.Ca.3H2O/h2*35H;;;;/q2*-1;m;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZPNDRIDUBNMH-QONLKPDVDB" RELATED InChIKey [ChEBI:] synonym: "O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c3ccccc3)c(-c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c5c(C(=O)Nc6ccccc6)c(-c7ccccc7)c(-c8ccc(F)cc8)n5CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "Sortis" RELATED BRAND_NAME [DrugBank:] synonym: "Torvast" RELATED BRAND_NAME [DrugBank:] synonym: "Totalip" RELATED BRAND_NAME [DrugBank:] xref: DrugBank:DB01076 "DrugBank" xref: KEGG DRUG:344423-98-9 "CAS Registry Number" xref: KEGG DRUG:D02258 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:50686 ! atorvastatin calcium [Term] id: CHEBI:29110 name: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one alt_id: CHEBI:11086 alt_id: CHEBI:18463 alt_id: CHEBI:68 def: "A naphthalenone that has formula C17H25NO3." [] synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" RELATED [KEGG COMPOUND:] synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" RELATED [ChEBI:] synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Bunolol" RELATED [ChemIDplus:] synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXHBTMCLRNMKHZ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1887243 "Beilstein Registry Number" xref: ChemIDplus:27591-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C04883 "KEGG COMPOUND" is_a: CHEBI:25479 ! naphthalenone relationship: is_conjugate_base_of CHEBI:58612 ! (+-)-5-[3-(tert-butylaminium)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+) [Term] id: CHEBI:29111 name: alpha-D-mannosyl-(1->3)-(N-acetyl-alpha-D-glucosaminyl-alpha-D-mannosyl)-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose alt_id: CHEBI:11163 alt_id: CHEBI:18910 alt_id: CHEBI:524 def: "A (1->3)-alpha-D-mannooligosaccharide that has formula C32H55NO26." [] synonym: "1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO26" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO26/c1-8(40)33-15-22(48)18(44)11(4-36)52-29(15)59-28-26(57-30-25(51)23(49)19(45)12(5-37)53-30)21(47)14(7-39)56-32(28)58-27-24(50)20(46)13(6-38)55-31(27)54-10(3-35)17(43)16(42)9(41)2-34/h3,9-32,34,36-39,41-51H,2,4-7H2,1H3,(H,33,40)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29-,30-,31+,32-/m1/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLHPJFBIGRSDJE-IIXBXSASDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04923 "KEGG COMPOUND" is_a: CHEBI:18913 ! (1->3)-alpha-D-mannooligosaccharide is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:29112 name: 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate alt_id: CHEBI:11186 alt_id: CHEBI:18959 alt_id: CHEBI:565 alt_id: CHEBI:566 def: "A deoxyribulose phosphate that has formula C12H16NO9P." [] synonym: "1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-(2-carboxyphenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribulose" RELATED [ChEBI:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CNc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1/f/h17,19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=QKMBYNRMPRKVTO-DPNOGAPZDS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5962-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C01302 "KEGG COMPOUND" xref: KEGG COMPOUND:C10528 "KEGG COMPOUND" is_a: CHEBI:23638 ! deoxyribulose phosphate relationship: has_functional_parent CHEBI:17173 ! D-ribulose relationship: is_conjugate_acid_of CHEBI:58613 ! 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-) [Term] id: CHEBI:29114 name: 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine alt_id: CHEBI:11446 alt_id: CHEBI:19368 alt_id: CHEBI:927 def: "A hydroxypyrimidine that has formula C9H16N5O8P." [] synonym: "1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine" RELATED [KEGG COMPOUND:] synonym: "2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine" RELATED [ChEBI:] synonym: "C9H16N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1/f/h12,17-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLCLRXKNJCOJD-APHKNDMLDX" RELATED InChIKey [ChEBI:] synonym: "N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01304 "KEGG COMPOUND" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine relationship: is_conjugate_acid_of CHEBI:58614 ! 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-) [Term] id: CHEBI:29115 name: 5-hydroxyuracil def: "A hydroxypyrimidine that has formula C4H4N2O3." [] synonym: "5-hydroxypyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N2O3" RELATED FORMULA [ChemIDplus:] synonym: "Dihydropyrimidine-2,4,5(3H)-trione" RELATED [ChemIDplus:] synonym: "InChI=1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFJNVANOCZHTMW-JYEHRPOACB" RELATED InChIKey [ChEBI:] synonym: "Isobarbituric acid" RELATED [ChemIDplus:] synonym: "Oc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:496-76-4 "CAS Registry Number" is_a: CHEBI:38340 ! hydroxypyrimidine relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:29117 name: 6-dehydrotestosterone synonym: "17beta-hydroxyandrosta-4,6-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-didehydrotestosterone" RELATED [ChEBI:] synonym: "6-Dehydrotestosterone" EXACT [ChemIDplus:] synonym: "[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C19H26O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMDCOKNNLDEKJB-DYKIIFRCBQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2484-30-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17347 ! testosterone [Term] id: CHEBI:29118 name: methanophenazine alt_id: CHEBI:11460 alt_id: CHEBI:14589 alt_id: CHEBI:29628 def: "A phenazine that has formula C37H50N2O." [] synonym: "2-(2,3-Dihydro-all-trans-tetraprenyloxy)phenazine" RELATED [KEGG COMPOUND:] synonym: "2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yloxy]phenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H50N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCOc1ccc2nc3ccccc3nc2c1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=VRHMBACMYZITGD-QAAQOENVBT" RELATED InChIKey [ChEBI:] synonym: "Methanophenazine" EXACT [KEGG COMPOUND:] xref: Beilstein:8741237 "Beilstein Registry Number" xref: KEGG COMPOUND:C11903 "KEGG COMPOUND" is_a: CHEBI:39201 ! phenazines [Term] id: CHEBI:29119 name: (2-trans,4-cis)-deca-2,4-dienoyl-CoA synonym: "2-trans-4-cis-decadienoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(2R)-4-({3-[(2-{[(2E,4Z)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FASAKYLWSRDQOH-LFQXNCRBDF" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:29120 name: oxidonitrogen(1+) def: "A nitrogen oxide that has formula NO." [] synonym: "[NO](+)" RELATED [MolBase:] synonym: "InChI=1/NO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KEJOCWOXCDWNID-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N#[O+]" RELATED SMILES [ChEBI:] synonym: "Nitrogen oxide cation" RELATED [NIST Chemistry WebBook:] synonym: "Nitrosyl ion" RELATED [ChemIDplus:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "NO(+)" RELATED [IUPAC:] synonym: "oxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14452-93-8 "CAS Registry Number" xref: Gmelin:456 "Gmelin Registry Number" xref: MolBase:934 "MolBase" xref: NIST Chemistry WebBook:14452-93-8 "CAS Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29121 name: oxidonitrate(1-) def: "A nitrogen oxide that has formula NO." [] synonym: "[N-]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Nitric oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "NO(-)" RELATED [IUPAC:] synonym: "oxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxonitrate(1-) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "oxonitrate(I) anion" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:14967-78-3 "CAS Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29123 name: 2-acetamido-5-oxopentanoate def: "An alpha-amino-acid anion that has formula C7H10NO4." [] synonym: "(2S)-2-acetamido-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-5-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "2-acetamido-5-oxovalerate" RELATED [ChEBI:] synonym: "C7H10NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1/fC7H10NO4/h8H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCPSFKBPHHBDAI-QUJTXSBJDQ" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01250 "KEGG COMPOUND" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:16319 ! 2-acetamido-5-oxopentanoic acid [Term] id: CHEBI:29124 name: dioxouranium(1+) def: "An uranium oxide that has formula O2U." [] synonym: "[UO2](+)" RELATED [ChEBI:] synonym: "dioxidouranium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidouranium(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxouranium(1+)" EXACT [IUPAC:] synonym: "dioxouranium(V)" RELATED [IUPAC:] synonym: "InChI=1/2O.U/q;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXQFOSFQUUEWOE-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O2U" RELATED FORMULA [ChEBI:] synonym: "O=[U+]=O" RELATED SMILES [ChEBI:] synonym: "UO2(+)" RELATED [IUPAC:] synonym: "uranyl(1+)" RELATED [ChEBI:] synonym: "uranyl(1+) ion" RELATED [ChEBI:] synonym: "uranyl(V) cation" RELATED [ChEBI:] xref: Gmelin:1892 "Gmelin Registry Number" is_a: CHEBI:33501 ! uranium oxide [Term] id: CHEBI:29125 name: arsenate(3-) alt_id: CHEBI:13856 alt_id: CHEBI:2844 def: "An arsenate ion that has formula AsO4." [] synonym: "[AsO4](3-)" RELATED [IUPAC:] synonym: "[O-][As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "ARSENATE" RELATED [PDBeChem:] synonym: "Arsenate" RELATED [KEGG COMPOUND:] synonym: "Arsenate ion" RELATED [KEGG COMPOUND:] synonym: "arsorate" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO4" RELATED FORMULA [ChEBI:] synonym: "AsO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "AsO4(3-)" RELATED [IUPAC:] synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3/fAsO4/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-ZZDKPDQECZ" RELATED InChIKey [ChEBI:] synonym: "tetraoxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoarsenate(V)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15584-04-0 "CAS Registry Number" xref: Gmelin:2291 "Gmelin Registry Number" xref: KEGG COMPOUND:15584-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C11215 "KEGG COMPOUND" xref: PDBeChem:ART "PDBeChem" xref: UM-BBD:c0540 "UM-BBD compID" is_a: CHEBI:22629 ! arsenate ion relationship: is_conjugate_base_of CHEBI:48597 ! arsenate(2-) [Term] id: CHEBI:29126 name: trans-dec-3-enoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-dec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-trans-decenoyl-CoA" RELATED [ChEBI:] synonym: "C31H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CQGVNMQHZQJNII-BNUXDPTGDU" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:37809 ! trans-dec-3-enoic acid [Term] id: CHEBI:29127 name: cytosine glycol def: "A hydroxypyrimidine that has formula C4H7N3O3." [] synonym: "4-amino-5,6-dihydroxy-5,6-dihydropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N3O3" RELATED FORMULA [ChemIDplus:] synonym: "cytosine glycol" EXACT [ChemIDplus:] synonym: "InChI=1/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)/f/h7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KJFJEAILAVCIQJ-PTAWIYCUCP" RELATED InChIKey [ChEBI:] synonym: "NC1=NC(=O)NC(O)C1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:13484-98-5 "CAS Registry Number" is_a: CHEBI:38340 ! hydroxypyrimidine relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:29128 name: thymine glycol def: "A hydroxypyrimidine that has formula C5H8N2O4." [] synonym: "5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2O4" RELATED FORMULA [ChemIDplus:] synonym: "CC1(O)C(O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUKSGXOLJNWRLZ-ZDKSUBDRCR" RELATED InChIKey [ChEBI:] synonym: "thymine glycol" EXACT [ChemIDplus:] xref: ChemIDplus:2943-56-8 "CAS Registry Number" is_a: CHEBI:38340 ! hydroxypyrimidine relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:29129 name: 2-chlorooxirane def: "An organochlorine compound that has formula C2H3ClO." [] synonym: "1-Chlorooxirane" RELATED [ChemIDplus:] synonym: "2-Chlorooxirane" EXACT [ChemIDplus:] synonym: "2-chlorooxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3ClO" RELATED FORMULA [ChemIDplus:] synonym: "Chloroepoxyethane" RELATED [ChemIDplus:] synonym: "Chloroethylene oxide" RELATED [ChemIDplus:] synonym: "Chlorooxirane" RELATED [ChemIDplus:] synonym: "ClC1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3ClO/c3-2-1-4-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBNCHVFLFSFIGK-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Monochloroethylene oxide" RELATED [ChemIDplus:] xref: ChemIDplus:7763-77-1 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_parent_hydride CHEBI:27561 ! oxirane [Term] id: CHEBI:29130 name: 2,3-didehydrosparteine synonym: "(7S,7aR,14R,14aS)-1,3,4,7,7a,8,9,13,14,14a-decahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [ChEBI:] synonym: "2,3-didehydrosparteine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydrosparteine" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "C15H24N2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/t12-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWKNRAAXVUYXAH-XQLPTFJDBC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67528-17-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:28827 ! sparteine [Term] id: CHEBI:29132 name: N-acetyl-1,4-benzoquinone imine alt_id: CHEBI:145753 def: "A ketoimine that has formula C8H7NO2." [] synonym: "4-Acetylimino-2,5-cyclohexadien-1-one" RELATED [ChemIDplus:] synonym: "Acetimidoquinone" RELATED [ChemIDplus:] synonym: "C8H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=URNSECGXFRDEDC-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-4-benzoquinoneimine" RELATED [ChemIDplus:] synonym: "N-acetyl-p-benzoquinone imine" RELATED [ChemIDplus:] xref: Beilstein:2435621 "Beilstein Registry Number" xref: ChemIDplus:50700-49-7 "CAS Registry Number" is_a: CHEBI:50193 ! quinone imine is_a: CHEBI:55378 ! ketoimine relationship: has_functional_parent CHEBI:50192 ! 1,4-benzoquinone imine [Term] id: CHEBI:29133 name: dextrorphan def: "A morphinane alkaloid that has formula C17H23NO." [] synonym: "(+)-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus:] synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "C17H23NO" RELATED FORMULA [ChemIDplus:] synonym: "d-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus:] synonym: "dextrorphan" RELATED INN [ChemIDplus:] synonym: "dextrorphane" RELATED INN [ChemIDplus:] synonym: "dextrorphanum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAQUASYNZVUNQP-PVAVHDDUBS" RELATED InChIKey [ChEBI:] xref: Beilstein:88093 "Beilstein Registry Number" xref: ChemIDplus:125-73-5 "CAS Registry Number" is_a: CHEBI:25418 ! morphinane alkaloid [Term] id: CHEBI:29136 name: pyridine N-oxide def: "A member of the pyridine N-oxides that has formula C5H5NO." [] synonym: "[O-][n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "C5H5NO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILVXOBCQQYKLDS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "PY N-oxide" RELATED [ChEBI:] synonym: "pyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine oxide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-1-oxide" RELATED [ChemIDplus:] synonym: "pyridine-N-oxide" RELATED [ChemIDplus:] xref: Beilstein:105257 "Beilstein Registry Number" xref: ChemIDplus:694-59-7 "CAS Registry Number" xref: NIST Chemistry WebBook:694-59-7 "CAS Registry Number" is_a: CHEBI:38189 ! pyridine N-oxides [Term] id: CHEBI:29138 name: trifluoroacetyl chloride def: "An acyl chloride that has formula C2ClF3O." [] synonym: "2,2,2-trifluoroacetyl chloride" RELATED [ChemIDplus:] synonym: "C2ClF3O" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CF3COCl" RELATED [NIST Chemistry WebBook:] synonym: "FC(F)(F)C(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2ClF3O/c3-1(7)2(4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=PNQBEPDZQUOCNY-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "perfluoroacetyl chloride" RELATED [ChemIDplus:] synonym: "trifluoroacetyl chloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1098994 "Beilstein Registry Number" xref: ChemIDplus:354-32-5 "CAS Registry Number" xref: NIST Chemistry WebBook:354-32-5 "CAS Registry Number" is_a: CHEBI:36687 ! acyl chloride relationship: has_functional_parent CHEBI:45892 ! trifluoroacetic acid [Term] id: CHEBI:2914 name: atracurium alt_id: CHEBI:340391 alt_id: CHEBI:406485 def: "A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups." [] synonym: "1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium" RELATED [ChEMBL:] synonym: "2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]" EXACT IUPAC_NAME [IUPAC:] synonym: "Atracurium" EXACT [KEGG COMPOUND:] synonym: "ATRACURIUM" EXACT [ChEMBL:] synonym: "C53H72N2O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YXSLJKQTIDHPOT-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:1523633 "Beilstein Registry Number" xref: ChEMBL:11123992 "PubMed citation" xref: ChEMBL:15225721 "PubMed citation" xref: ChemIDplus:64228-79-1 "CAS Registry Number" xref: DrugBank:64228-79-1 "CAS Registry Number" xref: DrugBank:DB00732 "DrugBank" xref: KEGG COMPOUND:64228-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C07548 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:51307 ! diester relationship: has_role CHEBI:48878 ! nicotinic antagonist relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:29140 name: cis-dec-4-enoyl-CoA def: "An acyl-CoA that has formula C31H52N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[4-({3-[(2-{[(4Z)-dec-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cis-decenoyl-CoA" RELATED [ChEBI:] synonym: "C31H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-9,18-20,24-26,30,41-42H,4-7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QTOYQSMKQWCWOX-PCDVVWHHDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:29141 name: 2-methyl-1-hydroxybutylthiamine diphosphate def: "A thiamine phosphate that has formula C17H29N4O7P2S." [] synonym: "1-hydroxy-2-methylbutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "1-hydroxy-2-methylbutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylbutyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:] synonym: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28N4O7P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(31-17)6-7-29(23,24)28-30(25,26)27/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/fC17H29N4O7P2S/h23,25-26H,18H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOEKSHHMFNQKPI-RIPJBVQCCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:26945 ! thiamine phosphate [Term] id: CHEBI:29143 name: 3-methyl-1-hydroxybutylthiamine diphosphate def: "A thiamine phosphate that has formula C17H29N4O7P2S." [] synonym: "1-hydroxy-3-methylbutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "1-hydroxy-3-methylbutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-3-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:] synonym: "3-methyl-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "3-methyl-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28N4O7P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(31-17)5-6-29(23,24)28-30(25,26)27/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/fC17H29N4O7P2S/h23,25-26H,18H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNWPWAAIDUNOEO-RIPJBVQCCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:26945 ! thiamine phosphate [Term] id: CHEBI:29144 name: 4-carboxy-1-hydroxybutylthiamine diphosphate def: "A thiamine phosphate that has formula C17H27N4O9P2S." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "4-carboxy-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "C17H27N4O9P2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26N4O9P2S/c1-10-14(6-7-31(25,26)30-32(27,28)29)33-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p+1/fC17H27N4O9P2S/h23,25,27-28H,18H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMJMACNCPLOAAZ-XSUBRHHTCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:26945 ! thiamine phosphate [Term] id: CHEBI:29145 name: 2,6-diamino-5-formamido-4-hydroxypyrimidine def: "A formamidopyrimidine that has formula C5H7N5O2." [] synonym: "2,6-Diamino-4-hydroxy-5-formamidopyrimidine" RELATED [ChemIDplus:] synonym: "2,6-Diamino-4-oxo-5-formamidopyrimidine" RELATED [ChemIDplus:] synonym: "[H]N([H])C1=NC(=O)C([H])(N([H])C([H])=O)C(=N1)N([H])[H]" RELATED SMILES [ChEBI:] synonym: "C5H7N5O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)/f/h8H,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GIMRVVLNBSNCLO-ZKALUANQCE" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-diamino-4-oxo-4,5-dihydropyrimidin-5-yl)formamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:133310-38-0 "CAS Registry Number" is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38339 ! formamidopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:29146 name: 1H-imidazo[2,1-i]purine def: "An imidazo[2,1-i]purine that has formula C7H5N5." [] synonym: "1,N(6)-ethenoadenine" RELATED [ChemIDplus:] synonym: "1H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cn2cnc3nc[nH]c3c2n1" RELATED SMILES [ChEBI:] synonym: "C7H5N5" RELATED FORMULA [ChemIDplus:] synonym: "ethenoadenine" RELATED [ChEBI:] synonym: "InChI=1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGVOXGPIHFKUGM-BGGKNDAXCS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13875-63-3 "CAS Registry Number" is_a: CHEBI:36690 ! imidazo[2,1-i]purine relationship: has_functional_parent CHEBI:16708 ! adenine relationship: has_role CHEBI:25435 ! mutagen relationship: is_tautomer_of CHEBI:42173 ! 3H-imidazo[2,1-i]purine [Term] id: CHEBI:29147 name: 3,N(4)-ethenocytosine def: "An organic heterobicyclic compound that has formula C6H5N3O." [] synonym: "3,N(4)-Ethanocytosine" RELATED [ChemIDplus:] synonym: "C6H5N3O" RELATED FORMULA [ChemIDplus:] synonym: "ethenocytosine" RELATED [ChEBI:] synonym: "imidazo[1,2-c]pyrimidin-5(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-5,7H,(H,8,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFYBZSUHXJBDMM-FZOZFQFYCE" RELATED InChIKey [ChEBI:] synonym: "O=C1NC=CC2NC=CN12" RELATED SMILES [ChEBI:] xref: Beilstein:607434 "Beilstein Registry Number" xref: ChemIDplus:55662-66-3 "CAS Registry Number" is_a: CHEBI:27171 ! organic heterobicyclic compound relationship: has_functional_parent CHEBI:16040 ! cytosine relationship: has_parent_hydride CHEBI:35874 ! imidazo[1,2-c]pyrimidine relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:29148 name: benzene-1,2,4-triamine def: "A benzenetriamine that has formula C6H9N3." [] synonym: "1,2,4-triaminobenzene" RELATED [ChemIDplus:] synonym: "1,3,4-benzenetriamine" RELATED [ChemIDplus:] synonym: "1,3,4-triaminobenzene" RELATED [ChemIDplus:] synonym: "benzene-1,2,4-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene-1,2,4-triyltriamine" RELATED [ChemIDplus:] synonym: "C6H9N3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JSYBAZQQYCNZJE-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(N)c(N)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:615-71-4 "CAS Registry Number" xref: ChemIDplus:636836 "Beilstein Registry Number" xref: Gmelin:959244 "Gmelin Registry Number" is_a: CHEBI:38752 ! benzenetriamine [Term] id: CHEBI:29149 name: periodic acid def: "An iodine oxoacid that has formula HIO4." [] synonym: "[H]OI(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "[IO3(OH)]" RELATED [IUPAC:] synonym: "HIO4" RELATED [IUPAC:] synonym: "HIO4" RELATED FORMULA [ChEBI:] synonym: "HOIO3" RELATED [IUPAC:] synonym: "hydrogen tetraoxoiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(7)-iodanetrione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KHIWWQKSHDUIBK-QEZKKOIZCZ" RELATED InChIKey [ChEBI:] synonym: "periodic acid" EXACT [IUPAC:] synonym: "Periodsaeure" RELATED [ChEBI:] synonym: "tetraoxoiodic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ueberiodsaeure" RELATED [ChEBI:] xref: ChemIDplus:13444-71-8 "CAS Registry Number" xref: Gmelin:25967 "Gmelin Registry Number" is_a: CHEBI:33428 ! iodine oxoacid relationship: is_conjugate_acid_of CHEBI:49826 ! periodate [Term] id: CHEBI:2915 name: atracurium besylate def: "The bisbenzenesulfonate salt of atracurium." [] synonym: "2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "atracurii besilas" RELATED INN [ChemIDplus:] synonym: "atracurium besilate" RELATED INN [KEGG DRUG:] synonym: "besilate d'atracurium" RELATED INN [ChemIDplus:] synonym: "besilato de atracurio" RELATED INN [ChemIDplus:] synonym: "C53H72N2O12.(C6H5O3S)2" RELATED FORMULA [KEGG DRUG:] synonym: "C65H82N2O18S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/fC53H72N2O12.2C6H5O3S/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXZSQOVSEBAPGS-MHQNKWFZCN" RELATED InChIKey [ChEBI:] xref: Beilstein:3535417 "Beilstein Registry Number" xref: ChemIDplus:64228-81-5 "CAS Registry Number" xref: DrugBank:DB00732 "DrugBank" xref: KEGG DRUG:64228-81-5 "CAS Registry Number" xref: KEGG DRUG:D00758 "KEGG DRUG" xref: Patent:DE2655883 "Patent" xref: Patent:US4179507 "Patent" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:53348 ! benzenesulfonate relationship: has_part CHEBI:2914 ! atracurium relationship: has_role CHEBI:48878 ! nicotinic antagonist relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:29150 name: orthoperiodic acid def: "An iodine oxoacid that has formula H5IO6." [] synonym: "[IO(OH)5]" RELATED [IUPAC:] synonym: "H5IO6" RELATED [IUPAC:] synonym: "H5IO6" RELATED FORMULA [ChemIDplus:] synonym: "hexaoxoiodic(5-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/f/h2-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-GQWKSPKGCC" RELATED InChIKey [ChEBI:] synonym: "OI(O)(O)(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "orthoperiodic acid" EXACT [IUPAC:] synonym: "pentahydrogen hexaoxoiodate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxy-lambda(7)-iodanone" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10450-60-9 "CAS Registry Number" xref: Gmelin:49740 "Gmelin Registry Number" is_a: CHEBI:33428 ! iodine oxoacid relationship: is_conjugate_acid_of CHEBI:33446 ! orthoperiodate(1-) [Term] id: CHEBI:29151 name: Asp-tRNA(Asn) alt_id: CHEBI:13252 alt_id: CHEBI:6195 synonym: "Asp-tRNA(Asn)" EXACT [CBN:] synonym: "Asp-tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-aspartyl-tRNA(Asn)" RELATED [UniProt:] synonym: "L-aspartyl-tRNA(Asn)" RELATED [ChEBI:] synonym: "L-Aspartyl-tRNA(Asn)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06113 "KEGG COMPOUND" is_a: CHEBI:13253 ! Asp-tRNA(Asx) relationship: has_functional_parent CHEBI:29172 ! tRNA(Asn) [Term] id: CHEBI:29152 name: Cys-tRNA(Cys) alt_id: CHEBI:13096 alt_id: CHEBI:6208 synonym: "C18H26N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cys-tRNA(Cys)" EXACT [CBN:] synonym: "L-cysteinyl-tRNA(Cys)" RELATED [UniProt:] synonym: "L-Cysteinyl-tRNA(Cys)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03125 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29167 ! tRNA(Cys) [Term] id: CHEBI:29153 name: Phe-tRNA(Phe) alt_id: CHEBI:13152 alt_id: CHEBI:6283 synonym: "C19H26NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-phenylalanyl-tRNA(Phe)" RELATED [UniProt:] synonym: "L-Phenylalanyl-tRNA(Phe)" RELATED [KEGG COMPOUND:] synonym: "Phe-tRNA(Phe)" EXACT [CBN:] xref: KEGG COMPOUND:C03511 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29184 ! tRNA(Phe) [Term] id: CHEBI:29154 name: Pro-tRNA(Pro) alt_id: CHEBI:13155 alt_id: CHEBI:6287 synonym: "L-prolyl-tRNA(Pro)" RELATED [UniProt:] synonym: "L-Prolyl-tRNA(Pro)" RELATED [KEGG COMPOUND:] synonym: "Pro-tRNA(Pro)" EXACT [CBN:] synonym: "RC5H8NO" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02702 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29177 ! tRNA(Pro) [Term] id: CHEBI:29155 name: His-tRNA(His) alt_id: CHEBI:13120 alt_id: CHEBI:6243 synonym: "C16H24N3O11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "His-tRNA(His)" EXACT [CBN:] synonym: "L-histidyl-tRNA(His)" RELATED [UniProt:] synonym: "L-Histidyl-tRNA(His)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02988 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29178 ! tRNA(His) [Term] id: CHEBI:29156 name: Gly-tRNA(Gly) alt_id: CHEBI:14363 alt_id: CHEBI:5503 synonym: "C12H20NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gly-tRNA(Gly)" EXACT [CBN:] synonym: "glycyl-tRNA(Gly)" RELATED [UniProt:] synonym: "Glycyl-tRNA(Gly)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02412 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29176 ! tRNA(Gly) [Term] id: CHEBI:29157 name: Glu-tRNA(Glu) alt_id: CHEBI:13114 alt_id: CHEBI:6232 synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glu-tRNA(Glu)" EXACT [CBN:] synonym: "L-glutamyl-tRNA(Glu)" RELATED [UniProt:] synonym: "L-Glutamyl-tRNA(Glu)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02987 "KEGG COMPOUND" is_a: CHEBI:13346 ! Glu-tRNA(Glx) relationship: has_functional_parent CHEBI:29175 ! tRNA(Glu) [Term] id: CHEBI:29158 name: Asp-tRNA(Asp) alt_id: CHEBI:13088 alt_id: CHEBI:6196 synonym: "Asp-tRNA(Asp)" EXACT [CBN:] synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-aspartyl-tRNA(Asp)" RELATED [UniProt:] synonym: "L-Aspartyl-tRNA(Asp)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02984 "KEGG COMPOUND" is_a: CHEBI:13253 ! Asp-tRNA(Asx) relationship: has_functional_parent CHEBI:29186 ! tRNA(Asp) [Term] id: CHEBI:29159 name: Trp-tRNA(Trp) alt_id: CHEBI:13179 alt_id: CHEBI:6312 synonym: "C26H31N7O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-tryptophanyl-tRNA(Trp)" RELATED [UniProt:] synonym: "L-Tryptophanyl-tRNA(Trp)" RELATED [KEGG COMPOUND:] synonym: "L-tryptophyl-tRNA(Trp)" RELATED [UniProt:] synonym: "Trp-tRNA(Trp)" EXACT [CBN:] xref: KEGG COMPOUND:C03512 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29181 ! tRNA(Trp) [Term] id: CHEBI:29160 name: Ile-tRNA(Ile) alt_id: CHEBI:13128 alt_id: CHEBI:6256 synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ile-tRNA(Ile)" EXACT [CBN:] synonym: "L-isoleucyl-tRNA(Ile)" RELATED [UniProt:] synonym: "L-Isoleucyl-tRNA(Ile)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03127 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29174 ! tRNA(Ile) [Term] id: CHEBI:29161 name: Tyr-tRNA(Tyr) alt_id: CHEBI:13185 alt_id: CHEBI:6318 synonym: "L-tyrosyl-tRNA(Tyr)" RELATED [UniProt:] synonym: "L-Tyrosyl-tRNA(Tyr)" RELATED [KEGG COMPOUND:] synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:] synonym: "Tyr-tRNA(Tyr)" EXACT [CBN:] xref: KEGG COMPOUND:C02839 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29182 ! tRNA(Tyr) [Term] id: CHEBI:29162 name: Ser-tRNA(Ser) alt_id: CHEBI:13171 alt_id: CHEBI:6305 synonym: "C13H22NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-seryl-tRNA(Ser)" RELATED [UniProt:] synonym: "L-Seryl-tRNA(Ser)" RELATED [KEGG COMPOUND:] synonym: "Ser-tRNA(Ser)" EXACT [CBN:] xref: KEGG COMPOUND:C02553 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29179 ! tRNA(Ser) [Term] id: CHEBI:29163 name: Thr-tRNA(Thr) alt_id: CHEBI:13176 alt_id: CHEBI:6309 synonym: "C14H24NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-threonyl-tRNA(Thr)" RELATED [UniProt:] synonym: "L-Threonyl-tRNA(Thr)" RELATED [KEGG COMPOUND:] synonym: "Thr-tRNA(Thr)" EXACT [CBN:] xref: KEGG COMPOUND:C02992 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29180 ! tRNA(Thr) [Term] id: CHEBI:29164 name: Val-tRNA(Val) alt_id: CHEBI:13187 alt_id: CHEBI:6322 synonym: "C20H30N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-valyl-tRNA(Val)" RELATED [UniProt:] synonym: "L-Valyl-tRNA(Val)" RELATED [KEGG COMPOUND:] synonym: "Val-tRNA(Val)" EXACT [CBN:] xref: KEGG COMPOUND:C02554 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29183 ! tRNA(Val) [Term] id: CHEBI:29165 name: Glu-tRNA(Gln) alt_id: CHEBI:13345 alt_id: CHEBI:6231 synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glu-tRNA(Gln)" EXACT [CBN:] synonym: "Glu-tRNA(Gln)" EXACT [KEGG COMPOUND:] synonym: "L-glutamyl-tRNA(Gln)" RELATED [UniProt:] synonym: "L-glutamyl-tRNA(Gln)" RELATED [ChEBI:] synonym: "L-Glutamyl-tRNA(Gln)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06112 "KEGG COMPOUND" is_a: CHEBI:13346 ! Glu-tRNA(Glx) relationship: has_functional_parent CHEBI:29168 ! tRNA(Gln) [Term] id: CHEBI:29166 name: Gln-tRNA(Gln) alt_id: CHEBI:13112 alt_id: CHEBI:13344 alt_id: CHEBI:5433 synonym: "C20H29N7O12PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gln-tRNA(Gln)" EXACT [CBN:] synonym: "Gln-tRNA(Gln)" EXACT [KEGG COMPOUND:] synonym: "Gln-tRNA(Gln)" EXACT [UniProt:] synonym: "Glutaminyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Glutaminyl-tRNA(Gln)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02282 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29168 ! tRNA(Gln) [Term] id: CHEBI:29167 name: tRNA(Cys) alt_id: CHEBI:10678 alt_id: CHEBI:15173 synonym: "cysteine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Cys" RELATED [EMBL:] synonym: "tRNA(Cys)" EXACT [UniProt:] synonym: "tRNA(Cys)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01639 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29168 name: tRNA(Gln) alt_id: CHEBI:10679 alt_id: CHEBI:15174 synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "glutamine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Gln" RELATED [EMBL:] synonym: "tRNA(Gln)" EXACT [UniProt:] synonym: "tRNA(Gln)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01640 "KEGG COMPOUND" is_a: CHEBI:15176 ! tRNA(Glx) [Term] id: CHEBI:29169 name: tRNA(Leu) alt_id: CHEBI:10684 alt_id: CHEBI:15180 synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "leucine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Leu" RELATED [EMBL:] synonym: "tRNA(Leu)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Leu)" EXACT [UniProt:] xref: KEGG COMPOUND:C01645 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29170 name: tRNA(Ala) alt_id: CHEBI:10672 alt_id: CHEBI:15166 synonym: "alanine tRNA" RELATED [JCBN:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "transfer RNA-Ala" RELATED [EMBL:] synonym: "tRNA(Ala)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Ala)" EXACT [UniProt:] xref: KEGG COMPOUND:C01635 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29171 name: tRNA(Arg) alt_id: CHEBI:10673 alt_id: CHEBI:15167 synonym: "arginine tRNA" RELATED [CBN:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "transfer RNA-Arg" RELATED [EMBL:] synonym: "tRNA(Arg)" EXACT [UniProt:] synonym: "tRNA(Arg)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01636 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29172 name: tRNA(Asn) alt_id: CHEBI:10674 alt_id: CHEBI:15168 synonym: "asparagine tRNA" RELATED [JCBN:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "transfer RNA-Asn" RELATED [EMBL:] synonym: "tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Asn)" EXACT [UniProt:] xref: KEGG COMPOUND:C01637 "KEGG COMPOUND" is_a: CHEBI:15172 ! tRNA(Asx) [Term] id: CHEBI:29173 name: tRNA(Met) alt_id: CHEBI:10686 alt_id: CHEBI:15182 synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "methionine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Met" RELATED [EMBL:] synonym: "tRNA(Met)" EXACT [UniProt:] synonym: "tRNA(Met)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01647 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29174 name: tRNA(Ile) alt_id: CHEBI:10683 alt_id: CHEBI:15179 synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "isoleucine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Ile" RELATED [EMBL:] synonym: "tRNA(Ile)" EXACT [UniProt:] synonym: "tRNA(Ile)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01644 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29175 name: tRNA(Glu) alt_id: CHEBI:10680 alt_id: CHEBI:15175 synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "glutamic acid tRNA" RELATED [JCBN:] synonym: "transfer RNA-Glu" RELATED [EMBL:] synonym: "tRNA(Glu)" EXACT [UniProt:] synonym: "tRNA(Glu)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01641 "KEGG COMPOUND" is_a: CHEBI:15176 ! tRNA(Glx) [Term] id: CHEBI:29176 name: tRNA(Gly) alt_id: CHEBI:10681 alt_id: CHEBI:15177 synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "glycine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Gly" RELATED [EMBL:] synonym: "tRNA(Gly)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Gly)" EXACT [UniProt:] xref: KEGG COMPOUND:C01642 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29177 name: tRNA(Pro) alt_id: CHEBI:10688 alt_id: CHEBI:15184 synonym: "proline tRNA" RELATED [JCBN:] synonym: "RH" RELATED FORMULA [ChEBI:] synonym: "transfer RNA-Pro" RELATED [EMBL:] synonym: "tRNA(Pro)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Pro)" EXACT [UniProt:] xref: KEGG COMPOUND:C01649 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29178 name: tRNA(His) alt_id: CHEBI:10682 alt_id: CHEBI:15178 synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "histidine tRNA" RELATED [JCBN:] synonym: "transfer RNA-His" RELATED [EMBL:] synonym: "tRNA(His)" EXACT [UniProt:] synonym: "tRNA(His)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01643 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29179 name: tRNA(Ser) alt_id: CHEBI:10689 alt_id: CHEBI:15186 synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "serine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Ser" RELATED [EMBL:] synonym: "tRNA(Ser)" EXACT [UniProt:] synonym: "tRNA(Ser)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01650 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29180 name: tRNA(Thr) alt_id: CHEBI:10690 alt_id: CHEBI:15187 synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "threonine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Thr" RELATED [EMBL:] synonym: "tRNA(Thr)" EXACT [UniProt:] synonym: "tRNA(Thr)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01651 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29181 name: tRNA(Trp) alt_id: CHEBI:10691 alt_id: CHEBI:15188 synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "transfer RNA-Trp" RELATED [EMBL:] synonym: "tRNA(Trp)" EXACT [UniProt:] synonym: "tRNA(Trp)" EXACT [KEGG COMPOUND:] synonym: "tryptophan tRNA" RELATED [EMBL:] xref: KEGG COMPOUND:C01652 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29182 name: tRNA(Tyr) alt_id: CHEBI:10692 alt_id: CHEBI:15189 synonym: "RH" RELATED FORMULA [ChEBI:] synonym: "transfer RNA-Tyr" RELATED [EMBL:] synonym: "tRNA(Tyr)" EXACT [UniProt:] synonym: "tRNA(Tyr)" EXACT [KEGG COMPOUND:] synonym: "tyrosine tRNA" RELATED [JCBN:] xref: KEGG COMPOUND:C00787 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29183 name: tRNA(Val) alt_id: CHEBI:10694 alt_id: CHEBI:15191 synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "transfer RNA-Val" RELATED [EMBL:] synonym: "tRNA(Val)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Val)" EXACT [UniProt:] synonym: "valine tRNA" RELATED [JCBN:] xref: KEGG COMPOUND:C01653 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29184 name: tRNA(Phe) alt_id: CHEBI:10687 alt_id: CHEBI:15183 synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "phenylalanine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Phe" RELATED [EMBL:] synonym: "tRNA(Phe)" EXACT [UniProt:] synonym: "tRNA(Phe)" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01648 "KEGG COMPOUND" xref: PDB:1EHZ "PDB" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29185 name: tRNA(Lys) alt_id: CHEBI:10685 alt_id: CHEBI:15181 synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "lysine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Lys" RELATED [EMBL:] synonym: "tRNA(Lys)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Lys)" EXACT [UniProt:] xref: KEGG COMPOUND:C01646 "KEGG COMPOUND" is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29186 name: tRNA(Asp) alt_id: CHEBI:10675 alt_id: CHEBI:15169 synonym: "aspartic acid tRNA" RELATED [JCBN:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "transfer RNA-Asp" RELATED [EMBL:] synonym: "tRNA(Asp)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Asp)" EXACT [UniProt:] xref: KEGG COMPOUND:C01638 "KEGG COMPOUND" xref: PDB:3TRA "PDB" is_a: CHEBI:15172 ! tRNA(Asx) [Term] id: CHEBI:29191 name: hydroxyl alt_id: CHEBI:24707 alt_id: CHEBI:29190 def: "A reactive oxygen specy that has formula HO." [] synonym: "(OH)(.)" RELATED [IUPAC:] synonym: "[O][H]" RELATED SMILES [ChEBI:] synonym: "HO" RELATED FORMULA [ChEBI:] synonym: "HO(.)" RELATED [IUPAC:] synonym: "hydridooxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyl" EXACT [IUPAC:] synonym: "hydroxyl radical" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/HO/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=TUJKJAMUKRIRHC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:3352-57-6 "CAS Registry Number" xref: Gmelin:105 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3352-57-6 "CAS Registry Number" is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33693 ! oxygen hydride is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29192 name: hydrogenperoxide(1-) def: "An oxygen hydride that has formula HO2." [] synonym: "[H]O[O-]" RELATED SMILES [ChEBI:] synonym: "[HO2](-)" RELATED [ChEBI:] synonym: "dioxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2" RELATED FORMULA [ChEBI:] synonym: "HO2(-)" RELATED [IUPAC:] synonym: "HOO anion" RELATED [NIST Chemistry WebBook:] synonym: "HOO(-)" RELATED [ChEBI:] synonym: "hydrogen(peroxide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogendioxide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenperoxide(1-)" EXACT [IUPAC:] synonym: "InChI=1/H2O2/c1-2/h1-2H/p-1/fHO2/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHAJPDPJQMAIIY-GRAYTTQRCV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14691-59-9 "CAS Registry Number" xref: Gmelin:507 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14691-59-9 "CAS Registry Number" is_a: CHEBI:33693 ! oxygen hydride relationship: is_conjugate_base_of CHEBI:16240 ! hydrogen peroxide [Term] id: CHEBI:29193 name: oxide(.1-) def: "A monoatomic oxygen that has formula O." [] synonym: "[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUNFGZRUFCAYCR-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxide(1-)" RELATED [ChEBI:] synonym: "oxygen anion" RELATED [NIST Chemistry WebBook:] xref: Gmelin:14915 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14337-01-0 "CAS Registry Number" is_a: CHEBI:33264 ! monoatomic oxygen is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29194 name: monooxygen def: "A monoatomic oxygen that has formula O." [] synonym: "[O]" RELATED SMILES [ChEBI:] synonym: "atomic oxygen" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/O" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "monooxygen" EXACT [IUPAC:] synonym: "monooxygen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "O(2.)" RELATED [IUPAC:] synonym: "oxidanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen atom" RELATED [IUPAC:] xref: NIST Chemistry WebBook:17778-80-2 "CAS Registry Number" is_a: CHEBI:33264 ! monoatomic oxygen [Term] id: CHEBI:29195 name: cyanate alt_id: CHEBI:14037 alt_id: CHEBI:23419 alt_id: CHEBI:410018 def: "A pseudohalide anion that has formula CNO." [] synonym: "[C(N)O](-)" RELATED [IUPAC:] synonym: "[O-]C#N" RELATED SMILES [ChEBI:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "Cyanat" RELATED [ChEBI:] synonym: "cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanate ion" RELATED [ChemIDplus:] synonym: "InChI=1/CHNO/c2-1-3/h3H/p-1/fCNO/h3h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLJMAIOERFSOGZ-FOLNCTPUCE" RELATED InChIKey [ChEBI:] synonym: "nitridooxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "OCN(-)" RELATED [IUPAC:] synonym: "Zyanat" RELATED [ChEBI:] xref: ChEBI:C01417 "KEGG COMPOUND" xref: ChemIDplus:71000-82-3 "CAS Registry Number" xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number" xref: UM-BBD:661-20-1 "CAS Registry Number" xref: UM-BBD:c0568 "UM-BBD compID" is_a: CHEBI:36828 ! pseudohalide anion relationship: is_conjugate_base_of CHEBI:28024 ! cyanic acid relationship: is_conjugate_base_of CHEBI:29202 ! isocyanic acid [Term] id: CHEBI:29198 name: phosphinate def: "A phosphorus oxoanion that has formula H2O2P." [] synonym: "[H]P([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[PH2O2](-)" RELATED [IUPAC:] synonym: "dihydridodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1/fH2O2P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACVYVLVWPXVTIT-ZDDMACGKCV" RELATED InChIKey [ChEBI:] synonym: "PH2O2(-)" RELATED [IUPAC:] synonym: "phosphinate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1070 "Gmelin Registry Number" is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_base_of CHEBI:29031 ! phosphinic acid [Term] id: CHEBI:29200 name: thiocyanic acid alt_id: CHEBI:231737 alt_id: CHEBI:26956 alt_id: CHEBI:9550 def: "A hydracid that has formula CHNS." [] synonym: "[C(N)(SH)]" RELATED [IUPAC:] synonym: "[CN(SH)]" RELATED [IUPAC:] synonym: "CHNS" RELATED FORMULA [KEGG COMPOUND:] synonym: "HS-C#N" RELATED [ChEBI:] synonym: "HSCN" RELATED [IUPAC:] synonym: "InChI=1/CHNS/c2-1-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N#C-SH" RELATED [ChEBI:] synonym: "nitridosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "SC#N" RELATED SMILES [ChEBI:] synonym: "thiocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiocyanic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:463-56-9 "CAS Registry Number" xref: Gmelin:25178 "Gmelin Registry Number" xref: KEGG COMPOUND:463-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C01755 "KEGG COMPOUND" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:18022 ! thiocyanate relationship: is_tautomer_of CHEBI:24928 ! isothiocyanic acid [Term] id: CHEBI:29202 name: isocyanic acid def: "A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology." [] synonym: "[C(NH)O]" RELATED [IUPAC:] synonym: "carbimide" RELATED [ChEBI:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "HN=C=O" RELATED [NIST Chemistry WebBook:] synonym: "HNCO" RELATED [IUPAC:] synonym: "hydrogen isocyanate" RELATED [NIST Chemistry WebBook:] synonym: "ICA" RELATED [ChEBI:] synonym: "InChI=1/CHNO/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OWIKHYCFFJSOEH-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "isocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyansaeure" RELATED [ChEBI:] synonym: "isozyansaeure" RELATED [ChEBI:] synonym: "methenamide" RELATED [ChEBI:] synonym: "N=C=O" RELATED SMILES [ChEBI:] synonym: "oxidoazanediidocarbon" RELATED [IUPAC:] xref: Beilstein:1616281 "Beilstein Registry Number" xref: ChemIDplus:75-13-8 "CAS Registry Number" xref: CiteXplore:19494520 "PubMed citation" xref: CiteXplore:977566 "PubMed citation" xref: Gmelin:840 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-13-8 "CAS Registry Number" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:29195 ! cyanate relationship: is_tautomer_of CHEBI:28024 ! cyanic acid [Term] id: CHEBI:29205 name: diphosphonic acid def: "An acyclic phosphorus acid anhydride that has formula H4O5P2." [] synonym: "[(OH)P(H)(O)OP(H)(O)(OH)]" RELATED [IUPAC:] synonym: "[H]P(O)(=O)OP([H])(O)=O" RELATED SMILES [ChEBI:] synonym: "diphosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2P2H2O5" RELATED [IUPAC:] synonym: "H4O5P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/f/h1,3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRLCLUYWUNEEH-VMHSEWHDCX" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(hydridohydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrophosphonic acid" RELATED [ChemIDplus:] xref: ChemIDplus:36465-90-4 "CAS Registry Number" xref: Gmelin:82148 "Gmelin Registry Number" is_a: CHEBI:33457 ! phosphorus oxoacid is_a: CHEBI:37786 ! acyclic phosphorus acid anhydride relationship: is_conjugate_acid_of CHEBI:33463 ! diphosphonate(1-) [Term] id: CHEBI:29208 name: dithionic acid def: "A sulfur oxoacid that has formula H2O6S2." [] synonym: "1,4-dihydrido-2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)(O)2SS(O)2(OH)]" RELATED [IUPAC:] synonym: "[H]OS(=O)(=O)S(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "bis(hydroxidodioxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O6S2" RELATED FORMULA [ChEBI:] synonym: "H2S2O6" RELATED [IUPAC:] synonym: "hypodisulfuric acid" RELATED [IUPAC:] synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGVZKRVHHSUIM-NYUAWSQKCH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14970-71-9 "CAS Registry Number" xref: Gmelin:82514 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33486 ! dithionate(1-) [Term] id: CHEBI:29209 name: dithionate(2-) def: "A sulfur oxide that has formula O6S2." [] synonym: "2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[O3SSO3](2-)" RELATED [IUPAC:] synonym: "[S2O6](2-)" RELATED [IUPAC:] synonym: "bis(trioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGVZKRVHHSUIM-OAHQHDRGCI" RELATED InChIKey [ChEBI:] synonym: "O6S2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14781-81-8 "CAS Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:33486 ! dithionate(1-) [Term] id: CHEBI:29210 name: trithionic acid def: "A sulfur oxoacid that has formula H2O6S3." [] synonym: "1,5-dihydrido-2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)(O)2SSS(O)2(OH)]" RELATED [IUPAC:] synonym: "[H]OS(=O)(=O)SS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "H2O6S3" RELATED FORMULA [ChEBI:] synonym: "H2S3O6" RELATED [IUPAC:] synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRURGYOKPVLRHQ-NYUAWSQKCD" RELATED InChIKey [ChEBI:] synonym: "trithionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Trithionsaeure" RELATED [ChEBI:] xref: ChemIDplus:27621-39-2 "CAS Registry Number" xref: Gmelin:217937 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33483 ! trithionate(1-) [Term] id: CHEBI:29211 name: disulfuric acid def: "A sulfur oxoacid that has formula H2O7S2." [] synonym: "[(HO)S(O)2OS(O)2(OH)]" RELATED [IUPAC:] synonym: "[H]OS(=O)(=O)OS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "disulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "disulphuric acid" RELATED [ChEBI:] synonym: "H2O7S2" RELATED FORMULA [ChEBI:] synonym: "H2S2O7" RELATED [IUPAC:] synonym: "InChI=1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNGKCDDZUSWLR-NYUAWSQKCU" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrosulfuric acid" RELATED [ChemIDplus:] xref: ChemIDplus:7783-05-3 "CAS Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid [Term] id: CHEBI:29213 name: sulfinic acid def: "A sulfur oxoacid that has formula H2O2S." [] synonym: "[H]S(O)=O" RELATED SMILES [ChEBI:] synonym: "[SHO(OH)]" RELATED [IUPAC:] synonym: "H2O2S" RELATED FORMULA [ChEBI:] synonym: "HSHO2" RELATED [IUPAC:] synonym: "hydridohydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S/c1-3-2/h3H,(H,1,2)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BUUPQKDIAURBJP-OKIMJQNECC" RELATED InChIKey [ChEBI:] synonym: "sulfinic acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:404610 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:9341 ! sulfinate [Term] id: CHEBI:29214 name: sulfonic acid def: "A sulfur oxoacid that has formula H2O3S." [] synonym: "[H]S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SHO2(OH)]" RELATED [IUPAC:] synonym: "acide sulfonique" RELATED [ChEBI:] synonym: "H2O3S" RELATED FORMULA [ChEBI:] synonym: "HSHO3" RELATED [IUPAC:] synonym: "hydridohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BDHFUVZGWQCTTF-OKIMJQNECM" RELATED InChIKey [ChEBI:] synonym: "sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfonsaeure" RELATED [ChEBI:] synonym: "sulphonic acid" RELATED [ChEBI:] xref: Gmelin:1404640 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33543 ! sulfonate relationship: is_tautomer_of CHEBI:48854 ! sulfurous acid [Term] id: CHEBI:29215 name: selenide(.1-) def: "An elemental selenium that has formula Se." [] synonym: "[Se-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHKCRJAAHZROE-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "Se(.-)" RELATED [IUPAC:] synonym: "selanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenide(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:36904 ! elemental selenium [Term] id: CHEBI:29216 name: 3-hydroxy-2-methylquinolin-4(1H)-one alt_id: CHEBI:11802 alt_id: CHEBI:1515 def: "A quinolin-4-one having methyl and hydroxy substituents at the 2- and 3-positions respectively." [] synonym: "3-Hydroxy-2-methyl-1H-quinolin-4-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-2-methylquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1[nH]c2ccccc2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCXZVPPDJYLDD-WXRBYKJCCE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11504 "KEGG COMPOUND" is_a: CHEBI:23765 ! quinolone relationship: is_conjugate_acid_of CHEBI:58616 ! 2-methyl-4-oxo-1,4-dihydroquinolin-3-olate [Term] id: CHEBI:29217 name: selenonic acid def: "A selenium oxoacid that has formula H2O3Se." [] synonym: "[H]O[Se]([H])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SeHO2(OH)]" RELATED [IUPAC:] synonym: "H2O3Se" RELATED FORMULA [ChEBI:] synonym: "hydridohydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3Se/c1-4(2)3/h4H,(H,1,2,3)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBRSXICUEVGXAB-OKIMJQNECZ" RELATED InChIKey [ChEBI:] synonym: "selenonic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33489 ! selenium oxoacid [Term] id: CHEBI:29218 name: seleninic acid def: "A selenium oxoacid that has formula H2O2Se." [] synonym: "[H]O[Se]([H])=O" RELATED SMILES [ChEBI:] synonym: "[SeHO(OH)]" RELATED [IUPAC:] synonym: "H2O2Se" RELATED FORMULA [ChEBI:] synonym: "HSeHO2" RELATED [IUPAC:] synonym: "hydridohydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2Se/c1-3-2/h3H,(H,1,2)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FLKWPETUFDRUCE-OKIMJQNECA" RELATED InChIKey [ChEBI:] synonym: "seleninic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33489 ! selenium oxoacid [Term] id: CHEBI:29219 name: chlorous acid alt_id: CHEBI:23163 alt_id: CHEBI:3618 def: "A chlorine oxoacid that has formula ClHO2." [] synonym: "[ClO(OH)]" RELATED [IUPAC:] synonym: "[H]OCl=O" RELATED SMILES [ChEBI:] synonym: "chlorige Saeure" RELATED [ChEBI:] synonym: "chlorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ClHO2" RELATED FORMULA [ChEBI:] synonym: "HClO2" RELATED [IUPAC:] synonym: "HClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "HOClO" RELATED [NIST Chemistry WebBook:] synonym: "hydroxidooxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClHO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBWCMBCROVPCKQ-QEZKKOIZCG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13898-47-0 "CAS Registry Number" xref: Gmelin:1267 "Gmelin Registry Number" xref: KEGG COMPOUND:C01486 "KEGG COMPOUND" xref: NIST Chemistry WebBook:13898-47-0 "CAS Registry Number" is_a: CHEBI:33426 ! chlorine oxoacid relationship: is_conjugate_acid_of CHEBI:17441 ! chlorite [Term] id: CHEBI:2922 name: auranofin def: "An S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold." [] synonym: "(1-Thio-beta-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate" RELATED [ChemIDplus:] synonym: "(2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosato-kappaS(1))(triethylphosphoranylidene)gold" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranosato-S (triethylphosphine)gold" RELATED [ChemIDplus:] synonym: "auranofin" RELATED INN [KEGG DRUG:] synonym: "auranofina" RELATED INN [ChemIDplus:] synonym: "auranofine" RELATED INN [ChemIDplus:] synonym: "auranofinum" RELATED INN [ChemIDplus:] synonym: "C20H34AuO9PS" RELATED FORMULA [KEGG DRUG:] synonym: "CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1/fC14H19O9S.C6H15P.Au/h24h;;/q-1;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AUJRCFUBUPVWSZ-JHEAIDGDDF" RELATED InChIKey [ChEBI:] synonym: "Triethylphosphine gold" RELATED [ChemIDplus:] xref: Beilstein:8187029 "Beilstein Registry Number" xref: ChemIDplus:34031-32-8 "CAS Registry Number" xref: DrugBank:34031-32-8 "CAS Registry Number" xref: DrugBank:DB00995 "DrugBank" xref: Gmelin:112479 "Gmelin Registry Number" xref: Gmelin:294107 "Gmelin Registry Number" xref: KEGG DRUG:34031-32-8 "CAS Registry Number" xref: KEGG DRUG:D00237 "KEGG DRUG" xref: Patent:DE2051495 "Patent" xref: Patent:US3635945 "Patent" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:35275 ! S-glycosyl compound relationship: has_role CHEBI:35842 ! antirheumatic drug [Term] id: CHEBI:29221 name: perchloric acid def: "A chlorine oxoacid that has formula ClHO4." [] synonym: "[ClO3(OH)]" RELATED [IUPAC:] synonym: "[H]OCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "ClHO4" RELATED FORMULA [ChEBI:] synonym: "HClO4" RELATED [IUPAC:] synonym: "hydroxidotrioxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=VLTRZXGMWDSKGL-QEZKKOIZCV" RELATED InChIKey [ChEBI:] synonym: "perchloric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Perchlorsaeure" RELATED [ChEBI:] synonym: "Ueberchlorsaeure" RELATED [ChEBI:] xref: ChemIDplus:7601-90-3 "CAS Registry Number" xref: Gmelin:2137 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7601-90-3 "CAS Registry Number" is_a: CHEBI:33426 ! chlorine oxoacid relationship: is_conjugate_acid_of CHEBI:49706 ! perchlorate [Term] id: CHEBI:29222 name: hypochlorite def: "A chlorine oxoanion that has formula ClO." [] synonym: "[ClO](-)" RELATED [IUPAC:] synonym: "[O-]Cl" RELATED SMILES [ChEBI:] synonym: "ClO" RELATED FORMULA [ChEBI:] synonym: "ClO(-)" RELATED [IUPAC:] synonym: "Hypochlorit" RELATED [ChEBI:] synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQYVRQLZKVEZGA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14380-61-1 "CAS Registry Number" xref: Gmelin:682 "Gmelin Registry Number" is_a: CHEBI:33437 ! chlorine oxoanion is_a: CHEBI:37750 ! chlorine oxide relationship: is_conjugate_base_of CHEBI:24757 ! hypochlorous acid [Term] id: CHEBI:29223 name: bromate alt_id: CHEBI:404326 def: "A bromine oxoanion that has formula BrO3." [] synonym: "[BrO3](-)" RELATED [ChEBI:] synonym: "[O-]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "BrO3(-)" RELATED [IUPAC:] synonym: "Bromat" RELATED [ChEBI:] synonym: "bromate" EXACT [IUPAC:] synonym: "InChI=1/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1/fBrO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDBWCPKPHAZSM-AKQVVQGMCQ" RELATED InChIKey [ChEBI:] synonym: "trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15541-45-4 "CAS Registry Number" xref: Gmelin:1888 "Gmelin Registry Number" is_a: CHEBI:33444 ! bromine oxoanion relationship: is_conjugate_base_of CHEBI:49382 ! bromic acid [Term] id: CHEBI:29224 name: dibromine def: "A diatomic bromine that has formula Br2." [] synonym: "Br2" RELATED [IUPAC:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "BrBr" RELATED SMILES [ChEBI:] synonym: "Brom" RELATED [NIST Chemistry WebBook:] synonym: "bromine" RELATED [NIST Chemistry WebBook:] synonym: "dibromine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Br2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GDTBXPJZTBHREO-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7726-95-6 "CAS Registry Number" xref: Gmelin:1182 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7726-95-6 "CAS Registry Number" is_a: CHEBI:36889 ! diatomic bromine [Term] id: CHEBI:29226 name: iodate alt_id: CHEBI:404327 def: "An iodine oxoanion that has formula IO3." [] synonym: "[IO3](-)" RELATED [IUPAC:] synonym: "[O-]I(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO3/c2-1(3)4/h(H,2,3,4)/p-1/fIO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICIWUVCWSCSTAQ-IOMSVYKACQ" RELATED InChIKey [ChEBI:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "IO3(-)" RELATED [IUPAC:] synonym: "iodate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15454-31-6 "CAS Registry Number" xref: Gmelin:1676 "Gmelin Registry Number" is_a: CHEBI:33445 ! iodine oxoanion relationship: is_conjugate_base_of CHEBI:24857 ! iodic acid [Term] id: CHEBI:29227 name: orthoperiodate(5-) def: "An orthoperiodate ion that has formula IO6." [] synonym: "[IO6](5-)" RELATED [IUPAC:] synonym: "[O-]I([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "hexaoxidoiodate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-5/fIO6/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-RVESSHOXCD" RELATED InChIKey [ChEBI:] synonym: "IO6" RELATED FORMULA [ChEBI:] synonym: "orthoperiodate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:260407 "Gmelin Registry Number" is_a: CHEBI:35775 ! orthoperiodate ion relationship: is_conjugate_base_of CHEBI:33450 ! orthoperiodate(4-) [Term] id: CHEBI:29228 name: hydrogen fluoride def: "A diatomic molecule containing covalently bonded hydrogen and fluorine atoms." [] synonym: "[HF]" RELATED [IUPAC:] synonym: "F[H]" RELATED SMILES [ChEBI:] synonym: "FH" RELATED FORMULA [ChEBI:] synonym: "fluorane" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorure d'hydrogene" RELATED [ChEBI:] synonym: "Fluorwasserstoff" RELATED [ChEBI:] synonym: "HF" RELATED [IUPAC:] synonym: "hydrofluoric acid" RELATED [ChemIDplus:] synonym: "hydrogen fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogenfluorid" RELATED [ChEBI:] synonym: "InChI=1/FH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRHYYFGTRYWZRS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7664-39-3 "CAS Registry Number" xref: Gmelin:166 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7664-39-3 "CAS Registry Number" is_a: CHEBI:37140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:17051 ! fluoride relationship: is_conjugate_base_of CHEBI:50314 ! fluoronium [Term] id: CHEBI:29229 name: iodous acid def: "An iodine oxoacid that has formula HIO2." [] synonym: "[H]OI=O" RELATED SMILES [ChEBI:] synonym: "[IO(OH)]" RELATED [IUPAC:] synonym: "HIO2" RELATED [ChEBI:] synonym: "HIO2" RELATED FORMULA [ChEBI:] synonym: "HOIO" RELATED [IUPAC:] synonym: "hydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(3)-iodanone" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HIO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPSOCQMBCNWFR-QEZKKOIZCP" RELATED InChIKey [ChEBI:] synonym: "iodous acid" EXACT [IUPAC:] xref: Gmelin:239609 "Gmelin Registry Number" is_a: CHEBI:33428 ! iodine oxoacid relationship: is_conjugate_acid_of CHEBI:29230 ! iodite [Term] id: CHEBI:29230 name: iodite def: "An iodine oxoanion that has formula IO2." [] synonym: "[IO2](-)" RELATED [ChEBI:] synonym: "[O-]I=O" RELATED SMILES [ChEBI:] synonym: "dioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HIO2/c2-1-3/h(H,2,3)/p-1/fIO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPSOCQMBCNWFR-FMWQUIRSCX" RELATED InChIKey [ChEBI:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "IO2(-)" RELATED [IUPAC:] synonym: "iodite" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:323177 "Gmelin Registry Number" is_a: CHEBI:33445 ! iodine oxoanion relationship: is_conjugate_base_of CHEBI:29229 ! iodous acid [Term] id: CHEBI:29231 name: hypoiodous acid def: "An iodine oxoacid that has formula HIO." [] synonym: "[IOH]" RELATED [IUPAC:] synonym: "HIO" RELATED FORMULA [ChEBI:] synonym: "HOI" RELATED [IUPAC:] synonym: "hydroxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypoiodige Saeure" RELATED [ChEBI:] synonym: "hypoiodous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HIO/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=GEOVEUCEIQCBKH-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "iodanol" EXACT IUPAC_NAME [IUPAC:] synonym: "OI" RELATED SMILES [ChEBI:] xref: ChemIDplus:14332-21-9 "CAS Registry Number" xref: Gmelin:1173 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14332-21-9 "CAS Registry Number" is_a: CHEBI:33428 ! iodine oxoacid relationship: is_conjugate_acid_of CHEBI:29232 ! hypoiodite [Term] id: CHEBI:29232 name: hypoiodite def: "An iodine oxoanion that has formula IO." [] synonym: "[IO](-)" RELATED [IUPAC:] synonym: "[O-]I" RELATED SMILES [ChEBI:] synonym: "Hypoiodit" RELATED [ChEBI:] synonym: "hypoiodite" EXACT [IUPAC:] synonym: "InChI=1/IO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAUNBWYUJICUKP-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "oxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:25234 "Gmelin Registry Number" is_a: CHEBI:33445 ! iodine oxoanion is_a: CHEBI:37751 ! iodine oxide relationship: is_conjugate_base_of CHEBI:29231 ! hypoiodous acid [Term] id: CHEBI:29233 name: deuteron def: "Nucleus of the (2)H atom." [] synonym: "(2)1H(+)" RELATED [IUPAC:] synonym: "(2)H(+)" RELATED [IUPAC:] synonym: "[2H+]" RELATED SMILES [ChEBI:] synonym: "d" RELATED [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "D(+)" RELATED [IUPAC:] synonym: "d(+)" RELATED [IUPAC:] synonym: "deuterium cation" RELATED [NIST Chemistry WebBook:] synonym: "deuterium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "deuteron" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/p+1/i/hD/fH/q+1/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-DCZOTJABGY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12597-73-8 "CAS Registry Number" xref: Gmelin:12590 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14464-47-2 "CAS Registry Number" is_a: CHEBI:15378 ! hydron [Term] id: CHEBI:29234 name: triton def: "Nucleus of the (3)H atom." [] synonym: "(3)1H(+)" RELATED [IUPAC:] synonym: "(3)H(+)" RELATED [IUPAC:] synonym: "[3H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/p+1/i/hT/fH/q+1/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRLSGONYQIRFK-RKOMDZSAGS" RELATED InChIKey [ChEBI:] synonym: "t" RELATED [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "t(+)" RELATED [IUPAC:] synonym: "T(+)" RELATED [IUPAC:] synonym: "tritium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "triton" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:90855 "Gmelin Registry Number" is_a: CHEBI:15378 ! hydron [Term] id: CHEBI:29235 name: hydrogen(.) def: "A monoatomic hydrogen that has formula H." [] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "H(.)" RELATED [IUPAC:] synonym: "hydrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "monohydrogen" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33251 ! monoatomic hydrogen [Term] id: CHEBI:29236 name: protium atom def: "The stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first)." [] synonym: "(1)1H" RELATED [IUPAC:] synonym: "(1)H" RELATED [IUPAC:] synonym: "[1H]" RELATED SMILES [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "hydrogen-1" RELATED [ChEBI:] synonym: "InChI=1/H2/h1H/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-IGMARMGPEL" RELATED InChIKey [ChEBI:] synonym: "protio" RELATED [ChEBI:] synonym: "protium" EXACT IUPAC_NAME [IUPAC:] synonym: "protium" RELATED [ChEBI:] is_a: CHEBI:49637 ! hydrogen atom relationship: has_part CHEBI:24636 ! proton [Term] id: CHEBI:29237 name: deuterium atom def: "The stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second)." [] synonym: "(2)1H" RELATED [IUPAC:] synonym: "(2)H" RELATED [IUPAC:] synonym: "[2H]" RELATED SMILES [ChEBI:] synonym: "D" RELATED [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "deuterio" RELATED [ChEBI:] synonym: "deuterium" RELATED [ChEBI:] synonym: "deuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "Deuterium" RELATED [ChEBI:] synonym: "heavy hydrogen" RELATED [ChEBI:] synonym: "hidrogeno pesado" RELATED [ChEBI:] synonym: "hydrogen-2" RELATED [ChEBI:] synonym: "InChI=1/H2/h1H/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-OUBTZVSYED" RELATED InChIKey [ChEBI:] synonym: "schwerer Wasserstoff" RELATED [ChEBI:] is_a: CHEBI:49637 ! hydrogen atom relationship: has_part CHEBI:29233 ! deuteron [Term] id: CHEBI:29238 name: tritium atom def: "The radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third)." [] synonym: "(3)1H" RELATED [IUPAC:] synonym: "(3)H" RELATED [IUPAC:] synonym: "[3H]" RELATED SMILES [ChEBI:] synonym: "hydrogen-3" RELATED [ChEBI:] synonym: "InChI=1/H2/h1H/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-NJFSPNSNEB" RELATED InChIKey [ChEBI:] synonym: "T" RELATED [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "tritio" RELATED [ChEBI:] synonym: "tritium" EXACT IUPAC_NAME [IUPAC:] synonym: "tritium" RELATED [ChEBI:] synonym: "ueberschwerer Wasserstoff" RELATED [ChEBI:] is_a: CHEBI:49637 ! hydrogen atom relationship: has_part CHEBI:29234 ! triton [Term] id: CHEBI:29239 name: hydride def: "The general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." [] synonym: "[H-]" RELATED SMILES [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "H(-)" RELATED [IUPAC:] synonym: "hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGZELKXQMTEMM-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12184-88-2 "CAS Registry Number" xref: Gmelin:14911 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12184-88-2 "CAS Registry Number" is_a: CHEBI:33251 ! monoatomic hydrogen [Term] id: CHEBI:29240 name: nitride(3-) def: "A monoatomic nitrogen that has formula N." [] synonym: "[N-3]" RELATED SMILES [ChEBI:] synonym: "azanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=TWXTWZIUMCFMSG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "N(3-)" RELATED [IUPAC:] synonym: "nitride" RELATED [IUPAC:] synonym: "nitride(3-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:16413 "Gmelin Registry Number" is_a: CHEBI:33268 ! monoatomic nitrogen [Term] id: CHEBI:29241 name: silicate(4-) def: "A silicate ion that has formula O4Si." [] synonym: "[O-][Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "[SiO4](4-)" RELATED [IUPAC:] synonym: "InChI=1/O4Si/c1-5(2,3)4/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BPQQTUXANYXVAA-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O4Si" RELATED FORMULA [ChEBI:] synonym: "orthosilicate" RELATED [ChEBI:] synonym: "Orthosilikat" RELATED [ChEBI:] synonym: "silicate" EXACT IUPAC_NAME [IUPAC:] synonym: "Silikat" RELATED [ChEBI:] synonym: "SiO4(4-)" RELATED [IUPAC:] synonym: "tetraoxidosilicate(4-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:17181-37-2 "CAS Registry Number" xref: Gmelin:2005 "Gmelin Registry Number" xref: MolBase:1838 "MolBase" is_a: CHEBI:33327 ! silicon oxide is_a: CHEBI:48123 ! silicate ion relationship: is_conjugate_base_of CHEBI:48122 ! hydrogensilicate(3-) [Term] id: CHEBI:29242 name: arsenite(1-) def: "An arsenite ion that has formula AsH2O3." [] synonym: "[AsO(OH)2](-)" RELATED [IUPAC:] synonym: "AsH2O3" RELATED FORMULA [ChEBI:] synonym: "dihydrogen arsenite" RELATED [IUPAC:] synonym: "dihydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO3(-)" RELATED [ChEBI:] synonym: "InChI=1/AsH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQLMHYSWFMLWBS-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O[As](O)[O-]" RELATED SMILES [ChEBI:] is_a: CHEBI:22633 ! arsenite ion relationship: is_conjugate_acid_of CHEBI:29243 ! arsenite(2-) relationship: is_conjugate_base_of CHEBI:49900 ! arsenous acid [Term] id: CHEBI:29243 name: arsenite(2-) def: "An arsenite ion that has formula AsHO3." [] synonym: "[AsO2(OH)](2-)" RELATED [IUPAC:] synonym: "AsHO3" RELATED FORMULA [ChEBI:] synonym: "HAsO3(2-)" RELATED [ChEBI:] synonym: "hydrogen arsenite" RELATED [IUPAC:] synonym: "hydroxidodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFGWSIMCQVVJS-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O[As]([O-])[O-]" RELATED SMILES [ChEBI:] is_a: CHEBI:22633 ! arsenite ion relationship: is_conjugate_acid_of CHEBI:29866 ! arsenite(3-) relationship: is_conjugate_base_of CHEBI:29242 ! arsenite(1-) [Term] id: CHEBI:29244 name: hypomanganate def: "A manganese oxoanion that has formula MnO4." [] synonym: "[MnO4](3-)" RELATED [MolBase:] synonym: "[O-][Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "Hypomanganat" RELATED [ChEBI:] synonym: "InChI=1/Mn.4O/q;;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFYHRLFROMBLKN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Manganat(V)" RELATED [ChEBI:] synonym: "manganate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "MnO4(3-)" RELATED [IUPAC:] synonym: "tetraoxidomanganate(3-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2042 "Gmelin Registry Number" xref: MolBase:16 "MolBase" is_a: CHEBI:35118 ! manganese oxoanion relationship: is_conjugate_base_of CHEBI:35127 ! hydroxidotrioxidomanganate(2-) [Term] id: CHEBI:29245 name: perbromic acid def: "A bromine oxoacid that has formula BrHO4." [] synonym: "[BrO3(OH)]" RELATED [IUPAC:] synonym: "[H]O[Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "BrHO4" RELATED FORMULA [ChEBI:] synonym: "HBrO4" RELATED [IUPAC:] synonym: "hydroxidotrioxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLYCMZGLHLKPPU-QEZKKOIZCR" RELATED InChIKey [ChEBI:] synonym: "perbromic acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:49524 "Gmelin Registry Number" is_a: CHEBI:33427 ! bromine oxoacid relationship: is_conjugate_acid_of CHEBI:29246 ! perbromate [Term] id: CHEBI:29246 name: perbromate def: "A bromine oxoanion that has formula BrO4." [] synonym: "[BrO4](-)" RELATED [IUPAC:] synonym: "[O-][Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "BrO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fBrO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLYCMZGLHLKPPU-ZFYWBJFSCC" RELATED InChIKey [ChEBI:] synonym: "perbromate" EXACT [IUPAC:] synonym: "tetraoxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2253 "Gmelin Registry Number" is_a: CHEBI:33444 ! bromine oxoanion relationship: is_conjugate_base_of CHEBI:29245 ! perbromic acid [Term] id: CHEBI:29247 name: bromous acid def: "A bromine oxoacid that has formula BrHO2." [] synonym: "[BrO(OH)]" RELATED [IUPAC:] synonym: "[H]OBr=O" RELATED SMILES [ChEBI:] synonym: "BrHO2" RELATED FORMULA [ChEBI:] synonym: "bromous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HBrO2" RELATED [IUPAC:] synonym: "hydroxidooxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrHO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKSMCEUSSQTGBK-QEZKKOIZCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:33427 ! bromine oxoacid relationship: is_conjugate_acid_of CHEBI:29248 ! bromite [Term] id: CHEBI:29248 name: bromite def: "A bromine oxoanion that has formula BrO2." [] synonym: "[BrO2](-)" RELATED [IUPAC:] synonym: "[O-]Br=O" RELATED SMILES [ChEBI:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "bromite" EXACT [IUPAC:] synonym: "dioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrHO2/c2-1-3/h(H,2,3)/p-1/fBrO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKSMCEUSSQTGBK-NALHOPLKCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:33444 ! bromine oxoanion relationship: is_conjugate_base_of CHEBI:29247 ! bromous acid [Term] id: CHEBI:29249 name: hypobromous acid def: "A bromine oxoacid that has formula BrHO." [] synonym: "[BrOH]" RELATED [IUPAC:] synonym: "BrHO" RELATED FORMULA [ChEBI:] synonym: "bromanol" EXACT IUPAC_NAME [IUPAC:] synonym: "HBrO" RELATED [IUPAC:] synonym: "HOBr" RELATED [IUPAC:] synonym: "hydroxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypobromige Saeure" RELATED [ChEBI:] synonym: "hypobromous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrHO/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUILPNURFADTPE-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "OBr" RELATED SMILES [ChEBI:] xref: ChemIDplus:13517-11-8 "CAS Registry Number" xref: Gmelin:1041 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13517-11-8 "CAS Registry Number" is_a: CHEBI:33427 ! bromine oxoacid relationship: is_conjugate_acid_of CHEBI:29250 ! hypobromite [Term] id: CHEBI:29250 name: hypobromite def: "A bromine oxoanion that has formula BrO." [] synonym: "[BrO](-)" RELATED [IUPAC:] synonym: "[O-]Br" RELATED SMILES [ChEBI:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "Hypobromit" RELATED [ChEBI:] synonym: "hypobromite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGJLWPGRMCADHB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "oxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14380-62-2 "CAS Registry Number" xref: Gmelin:1040 "Gmelin Registry Number" is_a: CHEBI:33444 ! bromine oxoanion relationship: is_conjugate_base_of CHEBI:29249 ! hypobromous acid [Term] id: CHEBI:29251 name: disulfite def: "A sulfur oxide that has formula O5S2." [] synonym: "[O(O)2SS(O)O](2-)" RELATED [IUPAC:] synonym: "[O-]S(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[S2O5](2-)" RELATED [IUPAC:] synonym: "disulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2/fO5S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBZKQQHYRPRKNJ-COALPWQRCU" RELATED InChIKey [ChEBI:] synonym: "metabisulfite" RELATED [ChemIDplus:] synonym: "O5S2" RELATED FORMULA [ChEBI:] synonym: "pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:23134-05-6 "CAS Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:29252 name: disulfurous acid def: "A sulfur oxoacid that has formula H2O5S2." [] synonym: "[(HO)(O)2SS(O)OH]" RELATED [IUPAC:] synonym: "[H]OS(=O)S(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "dihydroxido-1kappaO,2kappaO-trioxido-1kappa(2)O,2kappaO-disulfur(S--S)" RELATED [IUPAC:] synonym: "disulfurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O5S2" RELATED FORMULA [ChEBI:] synonym: "H2S2O5" RELATED [IUPAC:] synonym: "InChI=1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/f/h1,3H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBZKQQHYRPRKNJ-VMHSEWHDCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:33402 ! sulfur oxoacid [Term] id: CHEBI:29253 name: dithionous acid def: "A sulfur oxoacid that has formula H2O4S2." [] synonym: "1,4-dihydrido-2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)(O)SS(O)(OH)]" RELATED [IUPAC:] synonym: "bis(hydroxidooxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionige Saeure" RELATED [ChEBI:] synonym: "dithionous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4S2" RELATED FORMULA [ChEBI:] synonym: "H2S2O4" RELATED [IUPAC:] synonym: "hypodisulfurous acid" RELATED [IUPAC:] synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/f/h1,3H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWZHXKQBITJKP-VMHSEWHDCD" RELATED InChIKey [ChEBI:] synonym: "OS(=O)S(O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:217639 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33487 ! dithionite(1-) [Term] id: CHEBI:29254 name: dihydrogenborate def: "A borate ion that has formula BH2O3." [] synonym: "[BO(OH)2](-)" RELATED [IUPAC:] synonym: "[H]OB([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "BH2O3" RELATED FORMULA [ChEBI:] synonym: "dihydrogen(trioxidoborate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogenborate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidooxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2BO3(-)" RELATED [IUPAC:] synonym: "InChI=1/BH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=URSLCTBXQMKCFE-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Gmelin:49252 "Gmelin Registry Number" is_a: CHEBI:22909 ! borate ion relationship: is_conjugate_acid_of CHEBI:29255 ! hydrogenborate relationship: is_conjugate_base_of CHEBI:33118 ! boric acid [Term] id: CHEBI:29255 name: hydrogenborate def: "A borate ion that has formula BHO3." [] synonym: "[BO2(OH)](2-)" RELATED [IUPAC:] synonym: "[H]OB([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "BHO3" RELATED FORMULA [ChEBI:] synonym: "HBO3(2-)" RELATED [IUPAC:] synonym: "hydrogen(trioxidoborate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenborate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidoborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSGFLRDNVXLHY-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Gmelin:674511 "Gmelin Registry Number" is_a: CHEBI:22909 ! borate ion relationship: is_conjugate_acid_of CHEBI:22908 ! borate relationship: is_conjugate_base_of CHEBI:29254 ! dihydrogenborate [Term] id: CHEBI:29256 name: thiol alt_id: CHEBI:13696 alt_id: CHEBI:26969 alt_id: CHEBI:9556 def: "A thiol is a compound having the structure RSH (where R is not H). Thiols are also known by the term 'mercaptans' (abandoned by IUPAC)." [] synonym: "[H]S[*]" RELATED SMILES [ChEBI:] synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:] synonym: "Mercaptan" RELATED [KEGG COMPOUND:] synonym: "mercaptans" RELATED [ChEBI:] synonym: "Merkaptan" RELATED [ChEBI:] synonym: "RSH" RELATED [IUPAC:] synonym: "Thiol" EXACT [KEGG COMPOUND:] synonym: "thiols" EXACT IUPAC_NAME [IUPAC:] synonym: "thiols" RELATED [ChEBI:] xref: KEGG COMPOUND:C00145 "KEGG COMPOUND" is_a: CHEBI:50860 ! organic molecular entity relationship: has_part CHEBI:29917 ! thiol group [Term] id: CHEBI:29257 name: thiosulfite(2-) def: "A sulfur oxide that has formula O2S2." [] synonym: "[O-]S([S-])=O" RELATED SMILES [ChEBI:] synonym: "[SO2S](2-)" RELATED [IUPAC:] synonym: "dioxido-1kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2/fO2S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-REGRBPRQCF" RELATED InChIKey [ChEBI:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "sulfurothioite" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfite" RELATED [IUPAC:] xref: Gmelin:239728 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:35944 ! thiosulfite(1-) [Term] id: CHEBI:29258 name: dihydrogenphosphite def: "A phosphite ion that has formula H2O3P." [] synonym: "[H]OP([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "[PO(OH)2] (-)" RELATED [IUPAC:] synonym: "dihydrogen phosphite" RELATED [ChEBI:] synonym: "dihydrogen(trioxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogenphosphite" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidooxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "H2PO3(-)" RELATED [IUPAC:] synonym: "InChI=1/H2O3P/c1-4(2)3/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLBIZNCSZLTDPW-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Gmelin:558293 "Gmelin Registry Number" is_a: CHEBI:26045 ! phosphite ion relationship: is_conjugate_acid_of CHEBI:29259 ! hydrogenphosphite relationship: is_conjugate_base_of CHEBI:36361 ! phosphorous acid [Term] id: CHEBI:29259 name: hydrogenphosphite def: "A phosphite ion that has formula HO3P." [] synonym: "[H]OP([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "[PO2(OH)](2-)" RELATED [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "HPO3(2-)" RELATED [IUPAC:] synonym: "hydrogen phosphite" RELATED [IUPAC:] synonym: "hydrogen(trioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenphosphite" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO3P/c1-4(2)3/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBHRVZIGDIUCJB-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Gmelin:323302 "Gmelin Registry Number" is_a: CHEBI:26045 ! phosphite ion relationship: is_conjugate_acid_of CHEBI:45064 ! phosphite(3-) relationship: is_conjugate_base_of CHEBI:29258 ! dihydrogenphosphite [Term] id: CHEBI:29260 name: phosphinous acid def: "A phosphorus oxoacid that has formula H3OP." [] synonym: "[H]OP([H])[H]" RELATED SMILES [ChEBI:] synonym: "[PH2(OH)]" RELATED [IUPAC:] synonym: "dihydridohydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3OP" RELATED FORMULA [ChEBI:] synonym: "HPH2O" RELATED [IUPAC:] synonym: "InChI=1/H3OP/c1-2/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RYIOLWQRQXDECZ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "phosphinous acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:48947 "Gmelin Registry Number" is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:29261 name: phosphonous acid def: "A phosphorus oxoacid that has formula H3O2P." [] synonym: "[H]P(O)O" RELATED SMILES [ChEBI:] synonym: "[PH(OH)2]" RELATED [IUPAC:] synonym: "H2PHO2" RELATED [IUPAC:] synonym: "H3O2P" RELATED FORMULA [ChEBI:] synonym: "hydridodihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H3O2P/c1-3-2/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XRBCRPZXSCBRTK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "phosphonous acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:29262 name: diphosphonate(2-) def: "A phosphorus oxoanion that has formula H2O5P2." [] synonym: "[H]P([O-])(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[O2P(H)OP(H)(O)2](2-)" RELATED [IUPAC:] synonym: "diphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O5P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2/fH2O5P2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRLCLUYWUNEEH-QUQVTYOLCA" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(hydridodioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P2H2O5(2-)" RELATED [IUPAC:] xref: Gmelin:184739 "Gmelin Registry Number" is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_base_of CHEBI:33463 ! diphosphonate(1-) [Term] id: CHEBI:29263 name: hypodiphosphoric acid def: "A phosphorus oxoacid that has formula H4O6P2." [] synonym: "[(HO)2P(O)P(O)(OH)2]" RELATED [IUPAC:] synonym: "bis[dihydroxidooxidophosphorus](P--P)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O6P2" RELATED FORMULA [ChEBI:] synonym: "H4P2O6" RELATED [IUPAC:] synonym: "hypodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hypophosphoric acid" RELATED [IUPAC:] synonym: "InChI=1/H4O6P2/c1-7(2,3)8(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVZISJTYELEYPI-DLYQCVMXCW" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Unterdiphosphorsaeure" RELATED [ChEBI:] xref: ChemIDplus:7803-60-3 "CAS Registry Number" xref: Gmelin:130871 "Gmelin Registry Number" is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:29264 name: tRNA(Sec) is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:29265 name: Asn-tRNA(Asn) alt_id: CHEBI:13084 alt_id: CHEBI:13251 alt_id: CHEBI:6192 synonym: "Asn-tRNA(Asn)" EXACT [CBN:] synonym: "Asn-tRNA(Asn)" EXACT [UniProt:] synonym: "Asn-tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "C14H23N2O12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-Asparaginyl-tRNA(Asn)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03402 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29172 ! tRNA(Asn) [Term] id: CHEBI:29266 name: Pyl-tRNA(Pyl) synonym: "L-pyrrolysyl-tRNA(Pyl)" RELATED [UniProt:] synonym: "L-pyrrolysyl-tRNA(Pyl)" RELATED [ChEBI:] synonym: "Pyl-tRNA(Pyl)" EXACT [JCBN:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:15185 ! tRNA(Pyl) [Term] id: CHEBI:29267 name: peroxydisulfate def: "A sulfur oxide that has formula O8S2." [] synonym: "[O-]S(=O)(=O)OOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[O3SOOSO3](2-)" RELATED [IUPAC:] synonym: "[S2O8](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO8S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JRKICGRDRMAZLK-OIIIRPRECR" RELATED InChIKey [ChEBI:] synonym: "mu-peroxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O8S2" RELATED FORMULA [ChEBI:] synonym: "peroxydisulfate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:29268 ! peroxydisulfuric acid [Term] id: CHEBI:29268 name: peroxydisulfuric acid def: "A sulfur oxoacid that has formula H2O8S2." [] synonym: "[(HO)S(O)2OOS(O)2(OH)]" RELATED [IUPAC:] synonym: "H2O8S2" RELATED FORMULA [ChEBI:] synonym: "H2S2O8" RELATED [IUPAC:] synonym: "InChI=1/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRKICGRDRMAZLK-NYUAWSQKCN" RELATED InChIKey [ChEBI:] synonym: "mu-peroxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:] synonym: "OS(=O)(=O)OOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "peroxydisulfuric acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:29267 ! peroxydisulfate [Term] id: CHEBI:29269 name: selenophosphoric acid def: "A phosphoric acid derivative that has formula H3O3PSe." [] synonym: "[P(OH)3Se]" RELATED [IUPAC:] synonym: "H3O3PSe" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-UGMYVIKVCJ" RELATED InChIKey [ChEBI:] synonym: "OP(O)(O)=[Se]" RELATED SMILES [ChEBI:] synonym: "selenophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidoselenidophosphorus" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26079 ! phosphoric acid derivative relationship: is_conjugate_acid_of CHEBI:58618 ! hydrogenselenophosphate [Term] id: CHEBI:29270 name: peroxynitrate def: "A nitrogen oxoanion that has formula NO4." [] synonym: "[NO2(OO)](-)" RELATED [IUPAC:] synonym: "[NO4](-)" RELATED [IUPAC:] synonym: "[O-]ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "azoperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HNO4/c2-1(3)5-4/h4H/p-1/fNO4/h4h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZZMWZGAZGXSF-PBRQSVMTCQ" RELATED InChIKey [ChEBI:] synonym: "NO4" RELATED FORMULA [ChEBI:] synonym: "peroxynitrate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33458 ! nitrogen oxoanion relationship: is_conjugate_base_of CHEBI:29271 ! peroxynitric acid [Term] id: CHEBI:29271 name: peroxynitric acid def: "A nitrogen oxoacid that has formula HNO4." [] synonym: "(dioxidanido)dioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]OON(=O)=O" RELATED SMILES [ChEBI:] synonym: "[NO2(OOH)]" RELATED [IUPAC:] synonym: "azoperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO4" RELATED [IUPAC:] synonym: "HNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/HNO4/c2-1(3)5-4/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZZMWZGAZGXSF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "peroxynitric acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:26404-66-0 "CAS Registry Number" xref: Gmelin:49370 "Gmelin Registry Number" xref: NIST Chemistry WebBook:26404-66-0 "CAS Registry Number" is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:29270 ! peroxynitrate [Term] id: CHEBI:29272 name: oxidonitrate(2.1-) (triplet) def: "A nitrogen oxide that has formula NO." [] synonym: "[N][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "NO((2.)-)" RELATED [IUPAC:] synonym: "oxidonitrate(2.1-) (triplet)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:455 "Gmelin Registry Number" is_a: CHEBI:35196 ! nitrogen oxide is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29273 name: nitramide def: "A nitramine that has formula H2N2O2." [] synonym: "[H]N([H])N(=O)=O" RELATED SMILES [ChEBI:] synonym: "amidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrido-1kappa(2)H-dioxido-2kappa(2)O-dinitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/H2N2O2/c1-2(3)4/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SFDJOSRHYKHMOK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N(NH2)O2" RELATED [IUPAC:] synonym: "nitramide" EXACT [IUPAC:] synonym: "nitric amide" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2NH2" RELATED [IUPAC:] xref: NIST Chemistry WebBook:7782-94-7 "CAS Registry Number" xref: UM-BBD:c0649 "UM-BBD compID" is_a: CHEBI:25543 ! nitramine [Term] id: CHEBI:29275 name: dinitrogen(2+) def: "A diatomic nitrogen that has formula N2." [] synonym: "dinitrogen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N2/c1-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYFKRGCHLWERIB-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "N#[N++]" RELATED SMILES [ChEBI:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "N2(2+)" RELATED [IUPAC:] is_a: CHEBI:33266 ! diatomic nitrogen [Term] id: CHEBI:29276 name: dinitrogen(.1+) def: "A diatomic nitrogen that has formula N2." [] synonym: "(N2)(.+)" RELATED [IUPAC:] synonym: "dinitrogen(.1+)" EXACT [IUPAC:] synonym: "InChI=1/N2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLMUTJUZGFVFC-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N#[N+]" RELATED SMILES [ChEBI:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "N2(.+)" RELATED [IUPAC:] xref: Gmelin:151 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13966-04-6 "CAS Registry Number" is_a: CHEBI:33266 ! diatomic nitrogen is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:29277 name: dinitride(2-) def: "A diatomic nitrogen that has formula N2." [] synonym: "[N-]=[N-]" RELATED SMILES [ChEBI:] synonym: "diazenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "dinitride(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZZJUZUZJRQHLZ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "N2(2-)" RELATED [IUPAC:] xref: Gmelin:1565041 "Gmelin Registry Number" is_a: CHEBI:33266 ! diatomic nitrogen relationship: is_conjugate_base_of CHEBI:30103 ! diazenide [Term] id: CHEBI:29278 name: dinitride(4-) def: "A diatomic nitrogen that has formula N2." [] synonym: "[N--][N--]" RELATED SMILES [ChEBI:] synonym: "diazanetetraide" EXACT IUPAC_NAME [IUPAC:] synonym: "dinitride(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N2/c1-2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UXMOGIXOTMNDOH-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "N2(4-)" RELATED [IUPAC:] is_a: CHEBI:33266 ! diatomic nitrogen relationship: is_conjugate_base_of CHEBI:30104 ! diazanetriide [Term] id: CHEBI:29279 name: sulfurothioic O-acid def: "A thiosulfuric acid that has formula H2O3S2." [] synonym: "[H]OS(=O)(=S)O[H]" RELATED SMILES [ChEBI:] synonym: "[SO(OH)2S]" RELATED [IUPAC:] synonym: "dihydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-KRMADWITCK" RELATED InChIKey [ChEBI:] synonym: "sulfurothioic O-acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:239831 "Gmelin Registry Number" is_a: CHEBI:33540 ! thiosulfuric acid relationship: is_tautomer_of CHEBI:5587 ! sulfurothioic S-acid [Term] id: CHEBI:29281 name: alkyl sulfate alt_id: CHEBI:13810 alt_id: CHEBI:22325 alt_id: CHEBI:2583 synonym: "alkyl sulfate" EXACT [UniProt:] synonym: "alkyl sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester [Term] id: CHEBI:29282 name: peroxyphosphoric acid def: "A phosphorus oxoacid that has formula H3O5P." [] synonym: "(dioxidanido)dihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "[PO(OH)2(OOH)]" RELATED [IUPAC:] synonym: "H3O5P" RELATED FORMULA [ChEBI:] synonym: "H3PO5" RELATED [IUPAC:] synonym: "InChI=1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNNOLHYOHFJKL-IBIRENAJCE" RELATED InChIKey [ChEBI:] synonym: "OOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "peroxyphosphoric acid" EXACT [IUPAC:] synonym: "phosphoroperoxoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:29283 name: peroxyphosphate def: "A phosphorus oxoanion that has formula O5P." [] synonym: "[O-]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[PO3(OO)](3-)" RELATED [IUPAC:] synonym: "[PO5](3-)" RELATED [IUPAC:] synonym: "InChI=1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3/fO5P/h1h/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNNOLHYOHFJKL-HKQKJXGVCS" RELATED InChIKey [ChEBI:] synonym: "O5P" RELATED FORMULA [ChEBI:] synonym: "peroxyphosphate" EXACT [IUPAC:] synonym: "phosphoroperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoperoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:164368 "Gmelin Registry Number" is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:29284 name: peroxydiphosphoric acid def: "A phosphorus oxoacid that has formula H4O8P2." [] synonym: "[(HO)2P(O)OOP(O)(OH)2]" RELATED [IUPAC:] synonym: "H4O8P2" RELATED FORMULA [ChEBI:] synonym: "H4P2O8" RELATED [IUPAC:] synonym: "InChI=1/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=NUGJFLYPGQISPX-DLYQCVMXCM" RELATED InChIKey [ChEBI:] synonym: "mu-peroxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "OP(O)(=O)OOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "peroxydiphosphoric acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:29285 name: peroxydiphosphate def: "A phosphorus oxoanion that has formula O8P2." [] synonym: "[O-]P([O-])(=O)OOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[O3POOPO3](4-)" RELATED [IUPAC:] synonym: "[P2O8](4-)" RELATED [IUPAC:] synonym: "InChI=1/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO8P2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NUGJFLYPGQISPX-VPACQTLQCE" RELATED InChIKey [ChEBI:] synonym: "mu-peroxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O8P2" RELATED FORMULA [ChEBI:] synonym: "peroxydiphosphate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:29286 name: peroxysulfuric acid def: "A sulfur oxoacid that has formula H2O5S." [] synonym: "(dioxidanido)hydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]OOS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[SO2(OH)(OOH)]" RELATED [IUPAC:] synonym: "Caro's acid" RELATED [ChemIDplus:] synonym: "H2O5S" RELATED FORMULA [ChEBI:] synonym: "H2SO5" RELATED [IUPAC:] synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-QEZKKOIZCO" RELATED InChIKey [ChEBI:] synonym: "peroxomonosulphuric acid" RELATED [ChemIDplus:] synonym: "peroxymonosulfuric acid" RELATED [ChemIDplus:] synonym: "peroxysulfuric acid" EXACT [IUPAC:] synonym: "sulfuroperoxoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7722-86-3 "CAS Registry Number" xref: Gmelin:101039 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33523 ! peroxysulfate(1-) [Term] id: CHEBI:29287 name: gold atom def: "A copper group element atom that has formula Au." [] synonym: "79Au" RELATED [IUPAC:] synonym: "[Au]" RELATED SMILES [ChEBI:] synonym: "Au" RELATED [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "aurum" RELATED [IUPAC:] synonym: "gold" RELATED [ChEBI:] synonym: "Gold" RELATED [ChEBI:] synonym: "gold" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHJSUWPFVWCPO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "or" RELATED [ChEBI:] synonym: "oro" RELATED [ChEBI:] xref: ChemIDplus:7440-57-5 "CAS Registry Number" xref: WebElements:Au "WebElements" is_a: CHEBI:33366 ! copper group element atom [Term] id: CHEBI:29288 name: peroxysulfate(2-) def: "A sulfur oxide that has formula O5S." [] synonym: "[O-]OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO3(OO)](2-)" RELATED [IUPAC:] synonym: "[SO5](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2/fO5S/h1h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-ZYDYPVGTCD" RELATED InChIKey [ChEBI:] synonym: "O5S" RELATED FORMULA [ChEBI:] synonym: "peroxymonosulfate" RELATED [ChemIDplus:] synonym: "peroxysulfate" RELATED [IUPAC:] synonym: "sulfuroperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoperoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:22047-43-4 "CAS Registry Number" xref: Gmelin:101038 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:33523 ! peroxysulfate(1-) [Term] id: CHEBI:29289 name: S-alkyl thiosulfate alt_id: CHEBI:13795 alt_id: CHEBI:8948 def: "An organic thiosulfate compound having an S-alkyl substituent." [] synonym: "HO3S2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "S-Alkyl thiosulfate" EXACT [KEGG COMPOUND:] synonym: "S-alkyl thiosulfates" RELATED [ChEBI:] xref: KEGG COMPOUND:C02885 "KEGG COMPOUND" is_a: CHEBI:37996 ! organic thiosulfate relationship: is_conjugate_acid_of CHEBI:58619 ! S-alkyl thiosulfate anion [Term] id: CHEBI:29290 name: thionyl dichloride def: "A sulfinyl halide that has formula Cl2OS." [] synonym: "[SCl2O]" RELATED [IUPAC:] synonym: "Cl2OS" RELATED FORMULA [ChEBI:] synonym: "ClS(Cl)=O" RELATED SMILES [ChEBI:] synonym: "dichloridooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cl2OS/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=FYSNRJHAOHDILO-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "SOCl2" RELATED [IUPAC:] synonym: "Sulfinyl chloride" RELATED [ChemIDplus:] synonym: "Sulfinyl dichloride" RELATED [NIST Chemistry WebBook:] synonym: "Sulfur chloride oxide" RELATED [ChemIDplus:] synonym: "sulfur dichloride oxide" RELATED [IUPAC:] synonym: "Sulfur oxychloride" RELATED [ChemIDplus:] synonym: "sulfurous dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfurous oxychloride" RELATED [ChemIDplus:] synonym: "thionyl dichloride" EXACT [IUPAC:] xref: Beilstein:1209273 "Beilstein Registry Number" xref: ChemIDplus:7719-09-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7719-09-7 "CAS Registry Number" is_a: CHEBI:50096 ! sulfinyl halide [Term] id: CHEBI:29291 name: sulfuryl dichloride def: "A sulfuryl halide that has formula Cl2O2S." [] synonym: "[SCl2O2]" RELATED [IUPAC:] synonym: "chlorosulfuric acid" RELATED [NIST Chemistry WebBook:] synonym: "Cl2O2S" RELATED FORMULA [ChEBI:] synonym: "ClS(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "dichloridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cl2O2S/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=YBBRCQOCSYXUOC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "SCl2O2" RELATED [IUPAC:] synonym: "SO2Cl2" RELATED [NIST Chemistry WebBook:] synonym: "sulfonyl chloride" RELATED [ChemIDplus:] synonym: "sulfonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur dichloride dioxide" RELATED [IUPAC:] synonym: "sulfuric dichloride" RELATED [ChemIDplus:] synonym: "sulfuric oxychloride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl dichloride" EXACT [ChemIDplus:] synonym: "Sulfurylchlorid" RELATED [ChEBI:] synonym: "sulphuryl dichloride" RELATED [ChemIDplus:] xref: ChemIDplus:7791-25-5 "CAS Registry Number" xref: Gmelin:2256 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7791-25-5 "CAS Registry Number" is_a: CHEBI:39443 ! sulfuryl halide [Term] id: CHEBI:29292 name: disilicic acid def: "A silicon oxoacid that has formula H6O7Si2." [] synonym: "[(HO)3SiOSi(OH)3]" RELATED [IUPAC:] synonym: "Dikieselsaeure" RELATED [ChEBI:] synonym: "disilicic acid" EXACT [IUPAC:] synonym: "H6O7Si2" RELATED FORMULA [ChEBI:] synonym: "H6Si2O7" RELATED [IUPAC:] synonym: "InChI=1/H6O7Si2/c1-8(2,3)7-9(4,5)6/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDJOAYSYCXTQGG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(trihydroxidsilicon)" EXACT IUPAC_NAME [IUPAC:] synonym: "O[Si](O)(O)O[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "Pyrokieselsaeure" RELATED [ChEBI:] xref: Gmelin:26937 "Gmelin Registry Number" is_a: CHEBI:33328 ! silicon oxoacid [Term] id: CHEBI:29293 name: dihydrogen(.1+) def: "An elemental hydrogen that has formula H2." [] synonym: "(H2)(.+)" RELATED [IUPAC:] synonym: "[H][H+]" RELATED SMILES [ChEBI:] synonym: "dihydrogen(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen(1+)" RELATED [ChEBI:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "H2+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H2/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIJOQHRUPVPQC-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12184-90-6 "CAS Registry Number" is_a: CHEBI:33260 ! elemental hydrogen is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:29294 name: dideuterium def: "A dihydrogen that has formula D2." [] synonym: "(2)H2" RELATED [IUPAC:] synonym: "[2H][2H]" RELATED SMILES [ChEBI:] synonym: "D2" RELATED [IUPAC:] synonym: "D2" RELATED FORMULA [ChEBI:] synonym: "Deuterium" RELATED [NIST Chemistry WebBook:] synonym: "dideuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2/h1H/i1+1D" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-VVKOMZTBEA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7782-39-0 "CAS Registry Number" xref: Gmelin:18 "Gmelin Registry Number" xref: Gmelin:259248 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-39-0 "CAS Registry Number" is_a: CHEBI:18276 ! dihydrogen [Term] id: CHEBI:29295 name: dideuterium(.1+) def: "A dihydrogen(.1+) that has formula D2." [] synonym: "((2)H2)(.+)" RELATED [IUPAC:] synonym: "[2H][2H+]" RELATED SMILES [ChEBI:] synonym: "D2" RELATED FORMULA [ChEBI:] synonym: "D2(.+)" RELATED [IUPAC:] synonym: "dideuterium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dideuterium(1+)" RELATED [ChEBI:] synonym: "InChI=1/H2/h1H/q+1/i1+1D" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIJOQHRUPVPQC-VVKOMZTBEG" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12184-84-8 "CAS Registry Number" is_a: CHEBI:29293 ! dihydrogen(.1+) [Term] id: CHEBI:29296 name: ditritium(.1+) def: "A dihydrogen(.1+) that has formula T2." [] synonym: "((3)H2)(.+)" RELATED [IUPAC:] synonym: "[3H][3H+]" RELATED SMILES [ChEBI:] synonym: "ditritium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ditritium(1+)" RELATED [ChEBI:] synonym: "InChI=1/H2/h1H/q+1/i1+2T" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIJOQHRUPVPQC-JMRXTUGHEW" RELATED InChIKey [ChEBI:] synonym: "T2" RELATED FORMULA [ChEBI:] synonym: "T2(.+)" RELATED [IUPAC:] is_a: CHEBI:29293 ! dihydrogen(.1+) [Term] id: CHEBI:29297 name: diprotium(.1+) def: "A dihydrogen(.1+) that has formula H2." [] synonym: "((1)H2)(.+)" RELATED [IUPAC:] synonym: "[1H][1H+]" RELATED SMILES [ChEBI:] synonym: "diprotium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "diprotium(1+)" RELATED [ChEBI:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2/h1H/q+1/i1+0H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIJOQHRUPVPQC-HXFQMGJMEJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:29293 ! dihydrogen(.1+) [Term] id: CHEBI:29298 name: ditritium def: "A dihydrogen that has formula T2." [] synonym: "(3)H2" RELATED [IUPAC:] synonym: "[3H][3H]" RELATED SMILES [ChEBI:] synonym: "ditritium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2/h1H/i1+2T" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-JMRXTUGHEQ" RELATED InChIKey [ChEBI:] synonym: "T2" RELATED [IUPAC:] synonym: "T2" RELATED FORMULA [ChEBI:] synonym: "Tritium" RELATED [ChemIDplus:] xref: ChemIDplus:10028-17-8 "CAS Registry Number" xref: Gmelin:16 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10028-17-8 "CAS Registry Number" is_a: CHEBI:18276 ! dihydrogen [Term] id: CHEBI:29299 name: diprotium def: "A dihydrogen that has formula H2." [] synonym: "(1)H2" RELATED [IUPAC:] synonym: "[1H][1H]" RELATED SMILES [ChEBI:] synonym: "diprotium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2/h1H/i1+0H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-HXFQMGJMED" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:1333-74-0 "CAS Registry Number" is_a: CHEBI:18276 ! dihydrogen [Term] id: CHEBI:29300 name: protide def: "A hydride that has formula H." [] synonym: "(1)H(-)" RELATED [IUPAC:] synonym: "[1H-]" RELATED SMILES [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H/q-1/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGZELKXQMTEMM-IGMARMGPEU" RELATED InChIKey [ChEBI:] synonym: "p(+)(e(-))2" RELATED [IUPAC:] synonym: "protide" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:12184-88-2 "CAS Registry Number" is_a: CHEBI:29239 ! hydride [Term] id: CHEBI:29301 name: deuteride def: "A hydride that has formula D." [] synonym: "(2)H(-)" RELATED [IUPAC:] synonym: "[2H-]" RELATED SMILES [ChEBI:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "d(+)(e(-))2" RELATED [IUPAC:] synonym: "D(-)" RELATED [IUPAC:] synonym: "deuteride" EXACT IUPAC_NAME [IUPAC:] synonym: "Deuterium anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H/q-1/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGZELKXQMTEMM-OUBTZVSYEM" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14452-69-8 "CAS Registry Number" is_a: CHEBI:29239 ! hydride [Term] id: CHEBI:29302 name: tritide def: "A hydride that has formula T." [] synonym: "(3)H(-)" RELATED [IUPAC:] synonym: "[3H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/q-1/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLGZELKXQMTEMM-NJFSPNSNEK" RELATED InChIKey [ChEBI:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "t(+)(e(-))2" RELATED [IUPAC:] synonym: "T(-)" RELATED [IUPAC:] synonym: "tritide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:29239 ! hydride [Term] id: CHEBI:29303 name: deuterium(.) def: "A hydrogen(.) that has formula D." [] synonym: "(2)H(.)" RELATED [IUPAC:] synonym: "[2H]" RELATED SMILES [ChEBI:] synonym: "atomic deuterium" RELATED [ChemIDplus:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "d(+)e(-)" RELATED [IUPAC:] synonym: "D(.)" RELATED [IUPAC:] synonym: "deuterium atom" RELATED [NIST Chemistry WebBook:] synonym: "deuterium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-OUBTZVSYEO" RELATED InChIKey [ChEBI:] synonym: "monodeuterium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:16873-17-9 "CAS Registry Number" xref: Gmelin:17567 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16873-17-9 "CAS Registry Number" is_a: CHEBI:29235 ! hydrogen(.) [Term] id: CHEBI:29304 name: tritium(.) def: "A hydrogen(.) that has formula T." [] synonym: "(3)H(.)" RELATED [IUPAC:] synonym: "[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-NJFSPNSNEM" RELATED InChIKey [ChEBI:] synonym: "monotritium" EXACT IUPAC_NAME [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "t(+)e(-)" RELATED [IUPAC:] synonym: "T(.)" RELATED [IUPAC:] synonym: "tritium(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:17568 "Gmelin Registry Number" is_a: CHEBI:29235 ! hydrogen(.) [Term] id: CHEBI:29305 name: protium(.) def: "A hydrogen(.) that has formula H." [] synonym: "(1)H(.)" RELATED [IUPAC:] synonym: "[1H]" RELATED SMILES [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "hydrogen atom" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen radical" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=YZCKVEUIGOORGS-IGMARMGPEW" RELATED InChIKey [ChEBI:] synonym: "monoprotium" EXACT IUPAC_NAME [IUPAC:] synonym: "p(+)e(-)" RELATED [IUPAC:] synonym: "protium(.)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:12385-13-6 "CAS Registry Number" is_a: CHEBI:29235 ! hydrogen(.) [Term] id: CHEBI:29306 name: cyanyl def: "An organic radical that has formula CN." [] synonym: "(CN)(.)" RELATED [IUPAC:] synonym: "[C]#N" RELATED SMILES [ChEBI:] synonym: "CN" RELATED FORMULA [ChEBI:] synonym: "CN(.)" RELATED [IUPAC:] synonym: "cyano radical" RELATED [NIST Chemistry WebBook:] synonym: "cyanogen" RELATED [NIST Chemistry WebBook:] synonym: "cyanyl" EXACT [IUPAC:] synonym: "InChI=1/CN/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JEVCWSUVFOYBFI-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "nitridocarbon(.)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1697323 "Beilstein Registry Number" xref: Gmelin:88 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2074-87-5 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:18407 ! hydrogen cyanide [Term] id: CHEBI:29307 name: nitridocarbon(1+) def: "An organic cation that has formula CN." [] synonym: "[C+]#N" RELATED SMILES [ChEBI:] synonym: "azanylidynemethylium" EXACT IUPAC_NAME [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] synonym: "CN(+)" RELATED [IUPAC:] synonym: "cyanogen cation" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CN/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKCCODPFBDGPRJ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "nitridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4123672 "Beilstein Registry Number" xref: NIST Chemistry WebBook:12539-57-0 "CAS Registry Number" is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:29308 name: oxalonitrile def: "A pseudohalogen that has formula C2N2." [] synonym: "(CN)2" RELATED [ChEBI:] synonym: "bis(nitridocarbon)(C--C)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2" RELATED [IUPAC:] synonym: "C2N2" RELATED FORMULA [ChEBI:] synonym: "carbon nitride" RELATED [ChemIDplus:] synonym: "cyanogen" RELATED [NIST Chemistry WebBook:] synonym: "dicyan" RELATED [NIST Chemistry WebBook:] synonym: "dicyanogen" RELATED [NIST Chemistry WebBook:] synonym: "ethanedinitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2N2/c3-1-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JMANVNJQNLATNU-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N#CC#N" RELATED SMILES [ChEBI:] synonym: "NCCN" RELATED [IUPAC:] synonym: "oxalic nitrile" RELATED [NIST Chemistry WebBook:] synonym: "oxalonitrile" EXACT [IUPAC:] xref: Beilstein:1732464 "Beilstein Registry Number" xref: ChemIDplus:460-19-5 "CAS Registry Number" xref: Gmelin:1090 "Gmelin Registry Number" xref: NIST Chemistry WebBook:460-19-5 "CAS Registry Number" is_a: CHEBI:36867 ! pseudohalogen [Term] id: CHEBI:29309 name: methyl def: "An organic radical that has formula CH3." [] synonym: "(CH3)(.)" RELATED [ChEBI:] synonym: "[H][C]([H])[H]" RELATED SMILES [ChEBI:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "CH3(.)" RELATED [IUPAC:] synonym: "InChI=1/CH3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WCYWZMWISLQXQU-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl radical" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1696831 "Beilstein Registry Number" xref: Gmelin:57 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2229-07-4 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_parent_hydride CHEBI:16183 ! methane [Term] id: CHEBI:29310 name: dichlorine def: "A diatomic chlorine that has formula Cl2." [] synonym: "chlorine" RELATED [ChemIDplus:] synonym: "Cl2" RELATED [IUPAC:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "ClCl" RELATED SMILES [ChEBI:] synonym: "dichlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cl2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KZBUYRJDOAKODT-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "molecular chlorine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3902968 "Beilstein Registry Number" xref: ChemIDplus:7782-50-5 "CAS Registry Number" xref: Gmelin:788 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-50-5 "CAS Registry Number" is_a: CHEBI:33435 ! diatomic chlorine [Term] id: CHEBI:29311 name: chlorine(.) def: "A monoatomic chlorine that has formula Cl." [] synonym: "[Cl]" RELATED SMILES [ChEBI:] synonym: "chlorine radical" RELATED [NIST Chemistry WebBook:] synonym: "chlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "Cl(.)" RELATED [IUPAC:] synonym: "InChI=1/Cl" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAMOUSCENKQFHK-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "monochlorine" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:22537-15-1 "CAS Registry Number" is_a: CHEBI:33432 ! monoatomic chlorine [Term] id: CHEBI:29312 name: sulfanyl def: "A sulfur hydride that has formula HS." [] synonym: "[S][H]" RELATED SMILES [ChEBI:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "HS(.)" RELATED [IUPAC:] synonym: "hydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen monosulfide" RELATED [ChemIDplus:] synonym: "InChI=1/HS/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXQLVRUNWNTZOS-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "mercapto" RELATED [NIST Chemistry WebBook:] synonym: "mercapto radical" RELATED [NIST Chemistry WebBook:] synonym: "SH" RELATED [NIST Chemistry WebBook:] synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13940-21-1 "CAS Registry Number" xref: Gmelin:299 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13940-21-1 "CAS Registry Number" is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29313 name: selanyl def: "A selenium hydride that has formula HSe." [] synonym: "[Se][H]" RELATED SMILES [ChEBI:] synonym: "HSe" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "HSe(.)" RELATED [IUPAC:] synonym: "hydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HSe/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VUGWMQXJZSOYNI-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "selanyl" EXACT [IUPAC:] synonym: "selenium monohydride" RELATED [NIST Chemistry WebBook:] xref: Gmelin:68437 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13940-22-2 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:36903 ! selenium hydride [Term] id: CHEBI:29314 name: oxidochlorine(.) def: "A chlorine oxide that has formula ClO." [] synonym: "[O]Cl" RELATED SMILES [ChEBI:] synonym: "chlorine monooxide" RELATED [IUPAC:] synonym: "chlorine monoxide" RELATED [IUPAC:] synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] synonym: "ClO(.)" RELATED [IUPAC:] synonym: "InChI=1/ClO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NHYCGSASNAIGLD-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "monochlorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "oxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14989-30-1 "CAS Registry Number" xref: Gmelin:681 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14989-30-1 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:29315 name: phosphoryl def: "A phosphorus oxide that has formula OP." [] synonym: "InChI=1/OP/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LFGREXWGYUGZLY-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "O=[P]" RELATED SMILES [ChEBI:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "oxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxophosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus monoxide" RELATED [IUPAC:] synonym: "phosphoryl" EXACT [IUPAC:] synonym: "PO(.)" RELATED [IUPAC:] xref: Gmelin:416 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14452-66-5 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37349 ! phosphorus oxide [Term] id: CHEBI:29316 name: sulfide(.1-) def: "A monoatomic sulfur that has formula S." [] synonym: "[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARNUDCKQSCEIEX-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "S(.-)" RELATED [IUPAC:] synonym: "sulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfur anion" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:14337-03-2 "CAS Registry Number" is_a: CHEBI:33411 ! monoatomic sulfur is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29317 name: selanide def: "A selenium hydride that has formula HSe." [] synonym: "[Se-][H]" RELATED SMILES [ChEBI:] synonym: "HSe" RELATED FORMULA [ChEBI:] synonym: "HSe(-)" RELATED [IUPAC:] synonym: "hydrogen(selenide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2Se/h1H2/p-1/fHSe/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPVXKVOXSXTJOY-OKXJDTNJCZ" RELATED InChIKey [ChEBI:] synonym: "selanide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:773467 "Gmelin Registry Number" is_a: CHEBI:36903 ! selenium hydride relationship: is_conjugate_base_of CHEBI:16503 ! selane [Term] id: CHEBI:29318 name: aminyl def: "A nitrogen hydride that has formula H2N." [] synonym: "[H][N][H]" RELATED SMILES [ChEBI:] synonym: "aminyl" EXACT [IUPAC:] synonym: "azanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2N/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFFNEOEWAXZRQ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "NH2(.)" RELATED [IUPAC:] xref: NIST Chemistry WebBook:13770-40-6 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:29320 name: calcium(0) def: "An elemental calcium that has formula Ca." [] synonym: "[Ca]" RELATED SMILES [ChEBI:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "Ca(0)" RELATED [ChEBI:] synonym: "calcium" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(0)" EXACT [IUPAC:] synonym: "Can" RELATED [IUPAC:] synonym: "InChI=1/Ca.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAQLAUHZSGTTLN-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:4241647 "Beilstein Registry Number" xref: ChemIDplus:7440-70-2 "CAS Registry Number" xref: Gmelin:16277 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-70-2 "CAS Registry Number" is_a: CHEBI:35155 ! elemental calcium [Term] id: CHEBI:29321 name: sodium nitroprusside alt_id: CHEBI:326851 def: "An organic sodium salt that has formula C5FeN6Na2O." [] synonym: "[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C5FeN6Na2O" RELATED FORMULA [ChEBI:] synonym: "disodium pentacyanidonitrosylferrate" RELATED [IUPAC:] synonym: "InChI=1/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWUWQVZUNFZQM-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Na2[Fe(CN)5(NO)]" RELATED [IUPAC:] synonym: "Sodium nitroprusside anhydrous" RELATED [ChemIDplus:] synonym: "sodium pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14402-89-2 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:7596 ! nitroprusside [Term] id: CHEBI:29323 name: methylazoxymethanol alt_id: CHEBI:13273 alt_id: CHEBI:6868 def: "An azoxy compound that has formula C2H6N2O2." [] synonym: "(methyl-ONN-azoxy)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\[N+]([O-])=N\\CO" RELATED SMILES [ChEBI:] synonym: "CH3-N(O)=N-CH2OH" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=BJNBRIBHKLJMAG-ARJAWSKDBY" RELATED InChIKey [ChEBI:] synonym: "Methylazoxymethanol" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:590-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C02390 "KEGG COMPOUND" is_a: CHEBI:37390 ! azoxy compound [Term] id: CHEBI:29324 name: dihydridosulfur(.1+) def: "A sulfur hydride that has formula H2S." [] synonym: "[H][S+][H]" RELATED SMILES [ChEBI:] synonym: "[SH2](.+)" RELATED [ChEBI:] synonym: "dihydridosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S" RELATED FORMULA [ChEBI:] synonym: "H2S(.+)" RELATED [IUPAC:] synonym: "InChI=1/H2S/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZLIRJTVVIBARZ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "sulfaniumyl" RELATED [IUPAC:] xref: Gmelin:304 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:29325 name: oxidooxomethyl def: "A carbon oxide that has formula CO2." [] synonym: "[CO2](.-)" RELATED [ChEBI:] synonym: "[O-][C]=O" RELATED SMILES [ChEBI:] synonym: "carbon dioxide anion" RELATED [NIST Chemistry WebBook:] synonym: "carboxyl radical" RELATED [ChemIDplus:] synonym: "CO2" RELATED FORMULA [ChEBI:] synonym: "CO2(.-)" RELATED [IUPAC:] synonym: "dioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHO2/c2-1-3/h(H,2,3)/p-1/fCO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORTFAQDWJHRMNX-BJWDNFFNCB" RELATED InChIKey [ChEBI:] synonym: "OCO(.-)" RELATED [IUPAC:] synonym: "oxidocarbonyl" RELATED [IUPAC:] synonym: "oxidooxomethyl" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1902717 "Beilstein Registry Number" xref: ChemIDplus:14485-07-5 "CAS Registry Number" xref: Gmelin:990 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14485-07-5 "CAS Registry Number" is_a: CHEBI:23014 ! carbon oxide is_a: CHEBI:36877 ! organic radical anion [Term] id: CHEBI:29326 name: hydroxidooxidocarbon(.) def: "A carbon oxide that has formula CHO2." [] synonym: "[H]O[C]=O" RELATED SMILES [ChEBI:] synonym: "CHO2" RELATED FORMULA [ChEBI:] synonym: "HOCO(.)" RELATED [IUPAC:] synonym: "hydrocarboxyl radical" RELATED [NIST Chemistry WebBook:] synonym: "hydroxidooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxycarbonyl" RELATED [ChEBI:] synonym: "hydroxyoxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ORTFAQDWJHRMNX-QEZKKOIZCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1901013 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2564-86-5 "CAS Registry Number" is_a: CHEBI:23014 ! carbon oxide [Term] id: CHEBI:29327 name: oxomethyl def: "An organic radical that has formula CHO." [] synonym: "[H][C]=O" RELATED SMILES [ChEBI:] synonym: "CHO" RELATED FORMULA [ChEBI:] synonym: "formyl radical" RELATED [NIST Chemistry WebBook:] synonym: "HCO(.)" RELATED [IUPAC:] synonym: "hydridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHO/c1-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CFHIDWOYWUOIHU-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "oxomethyl" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1697322 "Beilstein Registry Number" xref: Gmelin:24824 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2597-44-6 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:16842 ! formaldehyde [Term] id: CHEBI:29329 name: nitrooxidanyl def: "A nitrogen oxide that has formula NO3." [] synonym: "(NO3)(.)" RELATED [IUPAC:] synonym: "[O]N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=YPJKMVATUPSWOH-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "nitrogen trioxide" RELATED [NIST Chemistry WebBook:] synonym: "nitrooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "O2NO(.)" RELATED [IUPAC:] synonym: "trioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1573 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12033-49-7 "CAS Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29330 name: nitrosodioxidanyl def: "An inorganic radical that has formula NO3." [] synonym: "(dioxido)oxidonitrogen(.)" RELATED [IUPAC:] synonym: "[O]ON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO3/c2-1-4-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPGFERQQLIGTRR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "nitrosodioxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "ONOO(.)" RELATED [IUPAC:] synonym: "oxidoperoxidonitrogen(.)" RELATED [IUPAC:] is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29333 name: oxidocarbon(.1+) def: "An organic radical cation that has formula CO." [] synonym: "[C]#[O+]" RELATED SMILES [ChEBI:] synonym: "[CO](.+)" RELATED [ChEBI:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "CO(.+)" RELATED [IUPAC:] synonym: "CO+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOJPITGAFFYFJK-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "oxidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:422 "Gmelin Registry Number" is_a: CHEBI:23014 ! carbon oxide is_a: CHEBI:36881 ! organic radical cation [Term] id: CHEBI:29334 name: oxidocarbon(2+) def: "A carbon oxide that has formula CO." [] synonym: "[C+]#[O+]" RELATED SMILES [ChEBI:] synonym: "[CO](2+)" RELATED [ChEBI:] synonym: "carbon monoxide, ion(2+)" RELATED [ChemIDplus:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "CO(2+)" RELATED [IUPAC:] synonym: "InChI=1/CO/c1-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIWKMQMGNDUSPV-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "oxidocarbon(2+)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15581-40-5 "CAS Registry Number" xref: Gmelin:423 "Gmelin Registry Number" is_a: CHEBI:23014 ! carbon oxide [Term] id: CHEBI:29335 name: oxidocarbonate(.1-) def: "A carbon oxide that has formula CO." [] synonym: "[C-]=O" RELATED SMILES [ChEBI:] synonym: "[CO](.-)" RELATED [ChEBI:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "CO(.-)" RELATED [IUPAC:] synonym: "InChI=1/CO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCMZLVSOPGZIFI-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:130147 "Gmelin Registry Number" is_a: CHEBI:23014 ! carbon oxide is_a: CHEBI:36877 ! organic radical anion [Term] id: CHEBI:29337 name: azanide def: "A nitrogen hydride that has formula H2N." [] synonym: "[H][N-][H]" RELATED SMILES [ChEBI:] synonym: "amide" EXACT IUPAC_NAME [IUPAC:] synonym: "azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2N/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYGWNUKOUCZBND-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "NH2(-)" RELATED [IUPAC:] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_base_of CHEBI:16134 ! ammonia [Term] id: CHEBI:29338 name: azanylium def: "A nitrogen hydride that has formula H2N." [] synonym: "[H][N+][H]" RELATED SMILES [ChEBI:] synonym: "azanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2N/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTLMMXDMXKCANI-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "NH2(+)" RELATED [IUPAC:] is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:29339 name: azanediyl (triplet) def: "A nitrogen hydride that has formula HN." [] synonym: "[N][H]" RELATED SMILES [ChEBI:] synonym: "azanediyl" RELATED [IUPAC:] synonym: "azanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "azanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "hydridonitrogen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "imidogen" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/HN/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PDCKRJPYJMCOFO-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "NH" RELATED [NIST Chemistry WebBook:] synonym: "NH(2.)" RELATED [IUPAC:] synonym: "nitrene" RELATED [IUPAC:] xref: Gmelin:66 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13774-92-0 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:2934 name: avadharidine synonym: "(20-ethyl-7,8-dihydroxy-1alpha,6beta,14alpha,16beta-tetramethoxyaconitan-4-yl)methyl 2-(4-amino-4-oxobutanamido)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-" RELATED [KEGG COMPOUND:] synonym: "Avadharidine" EXACT [KEGG COMPOUND:] synonym: "C36H51N3O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32+,33+,34-,35+,36-/m1/s1/f/h38H,37H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBALYAJAWGGUCX-ITGXCJTMDZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:509-16-0 "CAS Registry Number" xref: KEGG COMPOUND:509-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C08661 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 ! aconitane [Term] id: CHEBI:29340 name: hydridonitrate(2-) def: "A nitrogen hydride that has formula HN." [] synonym: "[N--][H]" RELATED SMILES [ChEBI:] synonym: "azanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "hydridonitrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "imide" RELATED [IUPAC:] synonym: "InChI=1/HN/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZQYTNGKSBCIOE-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "NH(2-)" RELATED [IUPAC:] is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:29341 name: hydridonitrate(.1-) def: "A nitrogen hydride that has formula HN." [] synonym: "[N-][H]" RELATED SMILES [ChEBI:] synonym: "azanidyl" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "hydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HN/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUENPMRHRIHXSZ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "NH(.-)" RELATED [IUPAC:] is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29342 name: imino group synonym: "=NH" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "imino" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16134 ! ammonia [Term] id: CHEBI:29343 name: azanediyl group synonym: ">NH" RELATED [IUPAC:] synonym: "azanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16134 ! ammonia [Term] id: CHEBI:29344 name: hydridonitrogen(1+) def: "A nitrogen hydride that has formula HN." [] synonym: "[N][H+]" RELATED SMILES [ChEBI:] synonym: "azanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "hydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HN/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCELGLLFWPQDDS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "NH(+)" RELATED [IUPAC:] is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:29345 name: hydridonitrogen(2+) synonym: "[N++][H]" RELATED SMILES [ChEBI:] synonym: "azanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "hydridonitrogen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "NH(2+)" RELATED [IUPAC:] is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:29347 name: monocarboxylic acid amide alt_id: CHEBI:13211 alt_id: CHEBI:22207 alt_id: CHEBI:25383 alt_id: CHEBI:6977 synonym: "monocarboxylic acid amide" EXACT [UniProt:] synonym: "monocarboxylic acid amides" RELATED [ChEBI:] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:29348 name: fatty amide alt_id: CHEBI:13247 alt_id: CHEBI:22310 alt_id: CHEBI:22330 alt_id: CHEBI:2572 alt_id: CHEBI:35749 alt_id: CHEBI:38838 def: "An amide derived from a fatty acid." [] synonym: "Aliphatic amide" RELATED [KEGG COMPOUND:] synonym: "an aliphatic amide" RELATED [UniProt:] synonym: "CHNOR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "fatty amide" EXACT [ChEBI:] synonym: "fatty amides" RELATED [LIPID MAPS:] xref: KEGG COMPOUND:C02244 "KEGG COMPOUND" xref: LIPID MAPS:LMFA08 "LIPID MAPS class" is_a: CHEBI:18059 ! lipid is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:29351 name: nitrogen(.) def: "A monoatomic nitrogen that has formula N." [] synonym: "[N]" RELATED SMILES [ChEBI:] synonym: "atomic nitrogen" RELATED [ChemIDplus:] synonym: "InChI=1/N" RELATED InChI [ChEBI:] synonym: "InChIKey=QJGQUHMNIGDVPM-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "mononitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "N(.)" RELATED [IUPAC:] synonym: "nitrogen atom" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen radical" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen(.)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:17778-88-0 "CAS Registry Number" xref: NIST Chemistry WebBook:17778-88-0 "CAS Registry Number" is_a: CHEBI:33268 ! monoatomic nitrogen [Term] id: CHEBI:29352 name: nitrogen(1+) def: "A monoatomic nitrogen that has formula N." [] synonym: "[N+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DELRCXTYJVVNEW-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "N(+)" RELATED [IUPAC:] synonym: "Nitrogen cation" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:14158-23-7 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33268 ! monoatomic nitrogen [Term] id: CHEBI:29354 name: oxy group synonym: "-O-" RELATED [ChEBI:] synonym: ">O" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:29355 name: oxido group synonym: "-O(-)" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxido" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:29356 name: oxide(2-) def: "A monoatomic oxygen that has formula O." [] synonym: "[O--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHKZTVQIVOEVFO-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "O(2-)" RELATED [IUPAC:] synonym: "oxide" RELATED [IUPAC:] synonym: "oxide(2-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33264 ! monoatomic oxygen [Term] id: CHEBI:29357 name: methanediyl synonym: "carbene" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "CH2(2.)" RELATED [IUPAC:] synonym: "dihydridocarbon(2.)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methylene" RELATED [NIST Chemistry WebBook:] synonym: "methylene radical" RELATED [ChemIDplus:] xref: Beilstein:1696832 "Beilstein Registry Number" xref: ChemIDplus:2465-56-7 "CAS Registry Number" xref: Gmelin:56 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2465-56-7 "CAS Registry Number" is_a: CHEBI:51363 ! carbene [Term] id: CHEBI:29358 name: methylidene group synonym: "=CH2" RELATED [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "CH2=" RELATED [IUPAC:] synonym: "methanylidene" RELATED [IUPAC:] synonym: "methylene" RELATED [ChEBI:] synonym: "methylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33333 ! alkylidene group relationship: is_substituent_group_from CHEBI:16183 ! methane [Term] id: CHEBI:29360 name: methanediide def: "A hydrocarbyl anion that has formula CH2." [] synonym: "[CH2](2-)" RELATED [ChEBI:] synonym: "[H][C--][H]" RELATED SMILES [ChEBI:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "CH2(2-)" RELATED [IUPAC:] synonym: "dihydridocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2/h1H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZPOWPOFQLSNJO-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "methanediide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5915711 "Beilstein Registry Number" xref: Gmelin:322698 "Gmelin Registry Number" is_a: CHEBI:38222 ! hydrocarbyl anion relationship: is_conjugate_base_of CHEBI:29438 ! methanide [Term] id: CHEBI:29361 name: methanidyl group synonym: "-CH2(-)" RELATED [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "methanidyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:29438 ! methanide [Term] id: CHEBI:29362 name: ethylene group synonym: "-CH2-CH2-" RELATED [IUPAC:] synonym: "C2H4" RELATED FORMULA [ChEBI:] synonym: "ethane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ethano" RELATED [IUPAC:] synonym: "ethylene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33471 ! hydrocarbylene group relationship: is_substituent_group_from CHEBI:42266 ! ethane [Term] id: CHEBI:29365 name: phosgene synonym: "carbonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CCl2O" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)=O" RELATED SMILES [ChEBI:] synonym: "COCl2" RELATED [IUPAC:] synonym: "InChI=1/CCl2O/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=YGYAWVDWMABLBF-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "phosgene" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:75-44-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16842 ! formaldehyde [Term] id: CHEBI:29366 name: thiophosgene def: "A thiocarbonyl compound that has formula CCl2S." [] synonym: "CCl2S" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)=S" RELATED SMILES [ChEBI:] synonym: "CSCl2" RELATED [IUPAC:] synonym: "InChI=1/CCl2S/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWZVWGITAAIFPS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "thiocarbonic dichloride" RELATED [NIST Chemistry WebBook:] synonym: "thiocarbonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosgene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1633495 "Beilstein Registry Number" xref: Gmelin:100810 "Gmelin Registry Number" xref: NIST Chemistry WebBook:463-71-8 "CAS Registry Number" is_a: CHEBI:50492 ! thiocarbonyl compound [Term] id: CHEBI:29367 name: phenyl isocyanide def: "An isocyanide that has formula C7H5N." [] synonym: "[C-]#[N+]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C6H5-NC" RELATED [IUPAC:] synonym: "C7H5N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCIBIGQXGCBBCT-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "phenyl isocyanide" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:931-54-4 "CAS Registry Number" is_a: CHEBI:35353 ! isocyanide [Term] id: CHEBI:29368 name: sulfamide alt_id: CHEBI:380577 def: "A member of the sulfamides that has formula H4N2O2S." [] synonym: "[S(NH2)2O2]" RELATED [IUPAC:] synonym: "diamidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "Imidosulfamic acid" RELATED [ChemIDplus:] synonym: "InChI=1/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)/f/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NVBFHJWHLNUMCV-YNMQEEQMCW" RELATED InChIKey [ChEBI:] synonym: "NS(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Sulfamamide" RELATED [ChemIDplus:] synonym: "sulfamide" EXACT [IUPAC:] synonym: "Sulfonyl diamide" RELATED [ChemIDplus:] synonym: "sulfuric diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfuryl amide" RELATED [ChemIDplus:] synonym: "Sulfuryl diamide" RELATED [ChemIDplus:] xref: ChemIDplus:7803-58-9 "CAS Registry Number" is_a: CHEBI:51871 ! sulfamides [Term] id: CHEBI:29369 name: peroxy group synonym: "-OO-" RELATED [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "peroxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:29371 name: dioxygen(2+) def: "A diatomic oxygen that has formula O2." [] synonym: "[O+]#[O+]" RELATED SMILES [ChEBI:] synonym: "[O2](2+)" RELATED [ChEBI:] synonym: "dioxidanebis(ylium)" RELATED [IUPAC:] synonym: "dioxygen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/O2/c1-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NIWXMCONPJOXBL-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O2(2+)" RELATED [IUPAC:] xref: Gmelin:48980 "Gmelin Registry Number" is_a: CHEBI:33263 ! diatomic oxygen [Term] id: CHEBI:29372 name: dioxygen(.1+) def: "A diatomic oxygen that has formula O2." [] synonym: "(O2)(+)" RELATED [IUPAC:] synonym: "[O2](.+)" RELATED [ChEBI:] synonym: "dioxidanyliumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxygen(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/O2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMHJKRGRIJONSV-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O2(.+)" RELATED [IUPAC:] synonym: "O=[O+]" RELATED SMILES [ChEBI:] is_a: CHEBI:33263 ! diatomic oxygen is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:29374 name: ditritium oxide def: "A water that has formula O2T." [] synonym: "((3)H2)water" RELATED [IUPAC:] synonym: "[3H]O[3H]" RELATED SMILES [ChEBI:] synonym: "ditritium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O/h1H2/i/hT2/f/i1T2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-ZLUKMTCLGB" RELATED InChIKey [ChEBI:] synonym: "O2T" RELATED FORMULA [ChEBI:] synonym: "superheavy water" RELATED [ChEBI:] synonym: "T2O" RELATED [IUPAC:] synonym: "tritiated water" RELATED [ChemIDplus:] synonym: "tritium oxide" RELATED [ChemIDplus:] synonym: "ueberscheweres Wasser" RELATED [ChEBI:] xref: ChemIDplus:14940-65-9 "CAS Registry Number" is_a: CHEBI:15377 ! water [Term] id: CHEBI:29375 name: diprotium oxide def: "A water that has formula H2O." [] synonym: "((1)H2)water" RELATED [IUPAC:] synonym: "[1H]O[1H]" RELATED SMILES [ChEBI:] synonym: "diprotium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O/h1H2/i/hH2/f/i1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-ZPNZTUNVGW" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7732-18-5 "CAS Registry Number" is_a: CHEBI:15377 ! water [Term] id: CHEBI:29376 name: trioxidocarbonate(.1-) def: "A carbon oxoanion that has formula CO3." [] synonym: "(CO3)(.-)" RELATED [IUPAC:] synonym: "[O]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "carbonate radical" RELATED [ChEBI:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "CO3(.-)" RELATED [IUPAC:] synonym: "InChI=1/CHO3/c2-1(3)4/h(H,2,3)/p-1/fCO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHUXMBYIONRQQX-JVYUHHBVCQ" RELATED InChIKey [ChEBI:] synonym: "trioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8677674 "Beilstein Registry Number" is_a: CHEBI:35604 ! carbon oxoanion relationship: is_conjugate_base_of CHEBI:29789 ! hydroxidodioxidocarbon(.) [Term] id: CHEBI:29377 name: sodium carbonate alt_id: CHEBI:411503 def: "A carbonate salt that has formula CNa2O3." [] synonym: "[Na+].[Na+].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "CNa2O3" RELATED FORMULA [ChEBI:] synonym: "disodium carbonate" RELATED [NIST Chemistry WebBook:] synonym: "disodium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2/fCO3.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=CDBYLPFSWZWCQE-SPBCKLOGCQ" RELATED InChIKey [ChEBI:] synonym: "Na2CO3" RELATED [IUPAC:] synonym: "Natriumkarbonat" RELATED [ChEBI:] synonym: "sodium carbonate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:497-19-8 "CAS Registry Number" xref: NIST Chemistry WebBook:497-19-8 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:46721 ! carbonate salt [Term] id: CHEBI:29379 name: metasilicic acid def: "A silicon oxoacid that has formula H8O10Si3." [] synonym: "(H2SiO3)n" RELATED [IUPAC:] synonym: "-(-Si(OH)2O-)-n" RELATED [IUPAC:] synonym: "catena-poly[dihydroxidosilicon-mu-oxido]" EXACT IUPAC_NAME [IUPAC:] synonym: "H8O10Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H8O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJBIEXVTXANGSJ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "metasilicic acid" EXACT [IUPAC:] xref: ChemIDplus:7699-41-4 "CAS Registry Number" is_a: CHEBI:33328 ! silicon oxoacid [Term] id: CHEBI:29380 name: disilicate(6-) def: "A silicon oxoanion that has formula O7Si2." [] synonym: "[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "[O3SiOSiO3](6-)" RELATED [IUPAC:] synonym: "[Si2O7](6-)" RELATED [IUPAC:] synonym: "disilicate" RELATED [IUPAC:] synonym: "Disilikat" RELATED [ChEBI:] synonym: "InChI=1/O7Si2/c1-8(2,3)7-9(4,5)6/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=KUDCBYUNCUYIDU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(trioxidosilicate)(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O7Si2" RELATED FORMULA [ChEBI:] synonym: "pyrosilicate" RELATED [ChEBI:] xref: Gmelin:326578 "Gmelin Registry Number" is_a: CHEBI:33327 ! silicon oxide is_a: CHEBI:37191 ! silicon oxoanion [Term] id: CHEBI:29381 name: metasilicate def: "A silicon oxoanion that has formula O10Si3." [] synonym: "-(-SiO3-)-n(2n-)" RELATED [IUPAC:] synonym: "catena-poly[dioxidosilicate-mu-oxido(2-)]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/q-8" RELATED InChI [ChEBI:] synonym: "InChIKey=FFQBWYTWHOTQFS-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "metasilicate" EXACT [IUPAC:] synonym: "O10Si3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33327 ! silicon oxide is_a: CHEBI:37191 ! silicon oxoanion [Term] id: CHEBI:29382 name: ozonide def: "A triatomic oxygen that has formula O3." [] synonym: "[O3](.-)" RELATED [ChEBI:] synonym: "[O]O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3/c1-3-2/h1H/p-1/fO3/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WURFKUQACINBSI-DLXYODGECN" RELATED InChIKey [ChEBI:] synonym: "O3" RELATED FORMULA [ChEBI:] synonym: "O3(.-)" RELATED [IUPAC:] synonym: "Ozone anion" RELATED [NIST Chemistry WebBook:] synonym: "ozonide" EXACT [IUPAC:] synonym: "trioxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxide(.1-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:12596-80-4 "CAS Registry Number" xref: Gmelin:25183 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12596-80-4 "CAS Registry Number" is_a: CHEBI:33265 ! triatomic oxygen is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29384 name: sulfur trioxide def: "A sulfur oxide that has formula O3S." [] synonym: "[SO3]" RELATED [MolBase:] synonym: "InChI=1/O3S/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=AKEJUJNQAAGONA-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "O=S(=O)=O" RELATED SMILES [ChEBI:] synonym: "SO3" RELATED [IUPAC:] synonym: "sulfur trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur trioxide" RELATED [ChEBI:] xref: Gmelin:1448 "Gmelin Registry Number" xref: MolBase:44 "MolBase" xref: NIST Chemistry WebBook:7446-11-9 "CAS Registry Number" is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:29385 name: cyclooctasulfur def: "A homomonocyclic compound that has formula S8." [] synonym: "cyclooctasulfur" EXACT [ChemIDplus:] synonym: "InChI=1/S8/c1-2-4-6-8-7-5-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLQNHALFVCURHW-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "octasulfur" RELATED [NIST Chemistry WebBook:] synonym: "octathiocane" EXACT IUPAC_NAME [IUPAC:] synonym: "S1SSSSSSS1" RELATED SMILES [ChEBI:] synonym: "S8" RELATED [IUPAC:] synonym: "S8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:10544-50-0 "CAS Registry Number" xref: Gmelin:2973 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10544-50-0 "CAS Registry Number" is_a: CHEBI:33403 ! elemental sulfur is_a: CHEBI:36913 ! homomonocyclic compound [Term] id: CHEBI:29386 name: cyclopentasulfur def: "A pentaatomic sulfur that has formula S5." [] synonym: "InChI=1/S5/c1-2-4-5-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEVHCWHUQVZNMT-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "pentathiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "s1ssss1" RELATED SMILES [ChEBI:] synonym: "S5" RELATED [IUPAC:] synonym: "S5" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:12597-10-3 "CAS Registry Number" is_a: CHEBI:50496 ! pentaatomic sulfur [Term] id: CHEBI:29387 name: disulfur def: "A diatomic sulfur that has formula S2." [] synonym: "Dischwefel" RELATED [ChEBI:] synonym: "disulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "disulphur" RELATED [ChEBI:] synonym: "InChI=1/S2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAHNFPMIPQKPPI-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "S2" RELATED [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "S=S" RELATED SMILES [ChEBI:] synonym: "sulfur dimer" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:23550-45-0 "CAS Registry Number" xref: Gmelin:753 "Gmelin Registry Number" is_a: CHEBI:33412 ! diatomic sulfur [Term] id: CHEBI:29388 name: trisulfur def: "A triatomic sulfur that has formula S3." [] synonym: "InChI=1/S3/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NVSDADJBGGUCLP-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "S3" RELATED [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "S=S=S" RELATED SMILES [ChEBI:] synonym: "trisulfur" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:12597-03-4 "CAS Registry Number" is_a: CHEBI:33413 ! triatomic sulfur [Term] id: CHEBI:29389 name: silane def: "A member of the silanes that has formula H4Si." [] synonym: "[H][Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SiH4]" RELATED [MolBase:] synonym: "H4Si" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4Si/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=BLRPTPMANUNPDV-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "monosilane" RELATED [NIST Chemistry WebBook:] synonym: "SiH4" RELATED [IUPAC:] synonym: "silane" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridosilicon" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:273 "Gmelin Registry Number" xref: MolBase:1651 "MolBase" xref: NIST Chemistry WebBook:7803-62-5 "CAS Registry Number" is_a: CHEBI:37172 ! silanes is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:29390 name: silicon carbide def: "An organosilicon compound that has formula CSi." [] synonym: "[C-]#[Si+]" RELATED SMILES [ChEBI:] synonym: "[SiC]" RELATED [IUPAC:] synonym: "carbidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "carborundum" RELATED [NIST Chemistry WebBook:] synonym: "CSi" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CSi/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HBMJWWWQQXIZIP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "SiC" RELATED [IUPAC:] synonym: "Siliciumcarbid" RELATED [ChEBI:] synonym: "silicon carbide" EXACT [IUPAC:] synonym: "silicon monocarbide" RELATED [NIST Chemistry WebBook:] synonym: "silicon(IV) carbide" RELATED [NIST Chemistry WebBook:] synonym: "Siliziumkarbid" RELATED [ChEBI:] xref: ChemIDplus:409-21-2 "CAS Registry Number" xref: Gmelin:13642 "Gmelin Registry Number" xref: NIST Chemistry WebBook:409-21-2 "CAS Registry Number" is_a: CHEBI:25713 ! organosilicon compound [Term] id: CHEBI:29391 name: peroxybis(sulfanide) def: "An inorganic peroxide that has formula O2S2." [] synonym: "[S-]OO[S-]" RELATED SMILES [ChEBI:] synonym: "[SOOS](2-)" RELATED [IUPAC:] synonym: "bis(sulfidooxygenate)(O--O)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidanedithiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S2/c3-1-2-4/h3-4H/p-2/fO2S2/h3-4h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DBNJSZYFWVVQBO-DKSCACMMCD" RELATED InChIKey [ChEBI:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "peroxybis(sulfanide)" EXACT [IUPAC:] is_a: CHEBI:24837 ! inorganic peroxide is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:29392 name: disulfanediolate(2-) def: "An organic disulfide that has formula O2S2." [] synonym: "[O-]SS[O-]" RELATED SMILES [ChEBI:] synonym: "[OSSO](2-)" RELATED [ChEBI:] synonym: "bis(oxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfane-1,2-bis(olate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H/p-2/fO2S2/h1-2h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JARODAOQOSWMRF-LNQHMWRPCF" RELATED InChIKey [ChEBI:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "OSSO(2-)" RELATED [IUPAC:] xref: Gmelin:239573 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:35489 ! organic disulfide is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:35922 ! disulfanediolate(1-) [Term] id: CHEBI:29394 name: trioxidosulfidosulfate(.1-) def: "A sulfur oxide that has formula O3S2." [] synonym: "[O]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO3S](.-)" RELATED [ChEBI:] synonym: "InChI=1/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1/fO3S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKHBLLFZYXKDQJ-JYEGKGDNCZ" RELATED InChIKey [ChEBI:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "S2O3(.-)" RELATED [IUPAC:] synonym: "SO3S(.-)" RELATED [IUPAC:] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidosulfidosulfate(.1-)" EXACT [IUPAC:] synonym: "trioxidosulfidosulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:29395 name: disulfide(.1-) def: "A diatomic sulfur that has formula S2." [] synonym: "[S2](.-)" RELATED [ChEBI:] synonym: "[S][S-]" RELATED SMILES [ChEBI:] synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HS2/c1-2/h1H/p-1/fS2/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYPQFOINVKFSJD-BAGGOCBRCC" RELATED InChIKey [ChEBI:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "S2(.-)" RELATED [IUPAC:] is_a: CHEBI:33412 ! diatomic sulfur is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29396 name: disulfide(2-) def: "A diatomic sulfur that has formula S2." [] synonym: "[S-][S-]" RELATED SMILES [ChEBI:] synonym: "[S2](2-)" RELATED [ChEBI:] synonym: "disulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/S2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LWVRJZXYUQBNHW-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "S2(2-)" RELATED [IUPAC:] xref: Gmelin:754 "Gmelin Registry Number" is_a: CHEBI:33412 ! diatomic sulfur relationship: is_conjugate_base_of CHEBI:30604 ! disulfanide [Term] id: CHEBI:29397 name: disulfur(.1+) def: "A diatomic sulfur that has formula S2." [] synonym: "[S2](.+)" RELATED [ChEBI:] synonym: "disulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/S2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUWMVWRPXKPVMW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "S2(.+)" RELATED [IUPAC:] synonym: "S=[S+]" RELATED SMILES [ChEBI:] synonym: "sulfur dimer, positive ion" RELATED [NIST Chemistry WebBook:] xref: Gmelin:100454 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12597-02-3 "CAS Registry Number" is_a: CHEBI:33412 ! diatomic sulfur is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:29398 name: trisulfide(2-) def: "A triatomic sulfur that has formula S3." [] synonym: "[S-]S[S-]" RELATED SMILES [ChEBI:] synonym: "[S3](2-)" RELATED [IUPAC:] synonym: "[SSS](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2S3/c1-3-2/h1-2H/p-2/fS3/h1-2h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KBMBVTRWEAAZEY-GCRQZTNYCV" RELATED InChIKey [ChEBI:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "trisulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "trisulfide(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:184393 "Gmelin Registry Number" is_a: CHEBI:33413 ! triatomic sulfur relationship: is_conjugate_base_of CHEBI:30609 ! trisulfanide [Term] id: CHEBI:29399 name: trisulfide(.1-) def: "A triatomic sulfur that has formula S3." [] synonym: "[S3](.-)" RELATED [IUPAC:] synonym: "[S]S[S-]" RELATED SMILES [ChEBI:] synonym: "[SSS](.-)" RELATED [IUPAC:] synonym: "InChI=1/HS3/c1-3-2/h1H/p-1/fS3/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMXWXNVGXOWZRJ-JTKDRJQECW" RELATED InChIKey [ChEBI:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "trisulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trisulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33413 ! triatomic sulfur is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29400 name: trisulfur(2+) def: "A triatomic sulfur that has formula S3." [] synonym: "[S3](2+)" RELATED [IUPAC:] synonym: "InChI=1/S3/c1-3-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJOYLBCIKCATDB-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "S=[S+]#[S+]" RELATED SMILES [ChEBI:] synonym: "trisulfur(2+)" EXACT [IUPAC:] xref: Gmelin:200409 "Gmelin Registry Number" is_a: CHEBI:33413 ! triatomic sulfur [Term] id: CHEBI:29401 name: tetrasulfur def: "A tetraatomic sulfur that has formula S4." [] synonym: "InChI=1/S4/c1-3-4-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOGPFMMGKCAGU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "S4" RELATED [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "S=S=S=S" RELATED SMILES [ChEBI:] synonym: "tetrasulfur" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:25835 "Gmelin Registry Number" is_a: CHEBI:33414 ! tetraatomic sulfur [Term] id: CHEBI:29402 name: tetrasulfur(2+) def: "A tetraatomic sulfur that has formula S4." [] synonym: "[S4](2+)" RELATED [IUPAC:] synonym: "InChI=1/S4/c1-3-4-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTPMRTYPKXIHPC-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "S4(2+)" RELATED [IUPAC:] synonym: "S=[S+][S+]=S" RELATED SMILES [ChEBI:] synonym: "tetrasulfur(2+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:558418 "Gmelin Registry Number" is_a: CHEBI:33414 ! tetraatomic sulfur [Term] id: CHEBI:29403 name: tetrasulfide(2-) def: "A tetraatomic sulfur that has formula S4." [] synonym: "[S-]SS[S-]" RELATED SMILES [ChEBI:] synonym: "[S4](2-)" RELATED [IUPAC:] synonym: "[SSSS](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2S4/c1-3-4-2/h1-2H/p-2/fS4/h1-2h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IKRMQEUTISXXQP-FZBKBJSXCC" RELATED InChIKey [ChEBI:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "tetrasulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrasulfide(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:25836 "Gmelin Registry Number" is_a: CHEBI:33414 ! tetraatomic sulfur relationship: is_conjugate_base_of CHEBI:30610 ! tetrasulfanide [Term] id: CHEBI:29404 name: tetrathionate(.3-) def: "A tetrathionate ion that has formula O6S4." [] synonym: "[O-]S(=O)(=O)SS[S-]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[O3SSSSO3](.3-)" RELATED [IUPAC:] synonym: "[S4O6](.3-)" RELATED [IUPAC:] synonym: "bis[(trioxidosulfato)sulfate](S--S)(.3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO6S4/c1-9(2,3)7-8-10(4,5)6/h(H-,1,2,3,4,5,6)/q-2/p-1/fO6S4/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QVKDPWHLPBPIJD-NUYJMWBHCX" RELATED InChIKey [ChEBI:] synonym: "O6S4" RELATED FORMULA [ChEBI:] xref: Gmelin:464568 "Gmelin Registry Number" is_a: CHEBI:26936 ! tetrathionate ion is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:29405 name: trioxidosulfate(.1-) def: "A sulfur oxide that has formula O3S." [] synonym: "[O]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "[SO3](.-)" RELATED [IUPAC:] synonym: "InChI=1/HO3S/c1-4(2)3/h(H,1,2)/p-1/fO3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPRXJFAFJFZWTC-XOQFMTRWCC" RELATED InChIKey [ChEBI:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "trioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:29406 name: tetraoxidosulfate(.1-) def: "A sulfur oxide that has formula O4S." [] synonym: "[O]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO4](.-)" RELATED [IUPAC:] synonym: "InChI=1/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1/fO4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIAGBSSWEZDNMT-KYEFCMMGCM" RELATED InChIKey [ChEBI:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "SO4 radical anion" RELATED [NIST Chemistry WebBook:] synonym: "tetraoxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:12143-45-2 "CAS Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:29407 ! hydroxidotrioxidosulfur(.) [Term] id: CHEBI:29407 name: hydroxidotrioxidosulfur(.) def: "A sulfur oxoacid that has formula HO4S." [] synonym: "[H]OS([O])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO3(OH)](.)" RELATED [ChEBI:] synonym: "HO4S" RELATED FORMULA [ChEBI:] synonym: "HOSO3(.)" RELATED [IUPAC:] synonym: "hydroxidotrioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO4S/c1-5(2,3)4/h(H,1,2,3)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIAGBSSWEZDNMT-OKIMJQNECP" RELATED InChIKey [ChEBI:] xref: Gmelin:239875 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:29406 ! tetraoxidosulfate(.1-) [Term] id: CHEBI:29408 name: hydroxidooxidosulfur(.) def: "A sulfur oxoacid that has formula HO2S." [] synonym: "(hydroxythio)oxidanyl" RELATED [IUPAC:] synonym: "[O]SO" RELATED SMILES [ChEBI:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "HOSO(.)" RELATED [IUPAC:] synonym: "hydroxidooxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO2S/c1-3-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUHZFSGSXMPIE-UHFFFAOYAR" RELATED InChIKey [ChEBI:] is_a: CHEBI:33402 ! sulfur oxoacid is_a: CHEBI:36871 ! inorganic radical relationship: is_conjugate_acid_of CHEBI:29820 ! dioxidosulfate(.1-) [Term] id: CHEBI:29409 name: hydridosulfidodioxygen(.) def: "An inorganic radical that has formula HO2S." [] synonym: "[H]OO[S]" RELATED SMILES [ChEBI:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "HOOS(.)" RELATED [IUPAC:] synonym: "hydrido-1kappaH-sulfido-2kappaS-dioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridosulfidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroperoxysulfanyl" RELATED [IUPAC:] synonym: "InChI=1/HO2S/c1-2-3/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKTIJJLUDKRQCI-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Gmelin:1123426 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29410 name: (hydridosulfido)dioxygen(.) def: "An inorganic radical that has formula HO2S." [] synonym: "(hydridosulfido)dioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]SO[O]" RELATED SMILES [ChEBI:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "HSOO(.)" RELATED [IUPAC:] synonym: "InChI=1/HO2S/c1-2-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWUAZNLOWMSNQX-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Gmelin:1123425 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29411 name: trioxidanyl def: "An inorganic radical that has formula HO3." [] synonym: "[H]OO[O]" RELATED SMILES [ChEBI:] synonym: "HO3" RELATED FORMULA [ChEBI:] synonym: "HO3(.)" RELATED [IUPAC:] synonym: "HOOO(.)" RELATED [IUPAC:] synonym: "hydrido-1kappaH-trioxygen(2O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO3/c1-3-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WURFKUQACINBSI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "trioxidanyl" EXACT [IUPAC:] xref: Gmelin:662585 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical relationship: has_functional_parent CHEBI:46736 ! trioxidane [Term] id: CHEBI:29412 name: oxonium def: "An oxygen hydride that has formula H3O." [] synonym: "[H][O+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[OH3](+)" RELATED [MolBase:] synonym: "aquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O" RELATED FORMULA [ChEBI:] synonym: "H3O(+)" RELATED [IUPAC:] synonym: "Hydronium cation" RELATED [NIST Chemistry WebBook:] synonym: "Hydronium ion" RELATED [ChemIDplus:] synonym: "InChI=1/H2O/h1H2/p+1/fH3O/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-QJFNTNGTCV" RELATED InChIKey [ChEBI:] synonym: "oxidanium" EXACT IUPAC_NAME [IUPAC:] synonym: "oxonium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13968-08-6 "CAS Registry Number" xref: Gmelin:141 "Gmelin Registry Number" xref: MolBase:1646 "MolBase" xref: NIST Chemistry WebBook:13968-08-6 "CAS Registry Number" is_a: CHEBI:33693 ! oxygen hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:15377 ! water [Term] id: CHEBI:29413 name: dichloride(.1-) def: "A diatomic chlorine that has formula Cl2." [] synonym: "[Cl2](.-)" RELATED [ChEBI:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "Cl2(.-)" RELATED [IUPAC:] synonym: "Cl[Cl-]" RELATED SMILES [ChEBI:] synonym: "dichloride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cl2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGCDOKHAYHELEG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Gmelin:25001 "Gmelin Registry Number" is_a: CHEBI:33435 ! diatomic chlorine is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29414 name: chloridodioxygen(.) def: "A chlorine dioxide that has formula ClO2." [] synonym: "(ClOO)(.)" RELATED [ChEBI:] synonym: "[O]OCl" RELATED SMILES [ChEBI:] synonym: "chloridodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine peroxide" RELATED [NIST Chemistry WebBook:] synonym: "chlorine superoxide" RELATED [ChEBI:] synonym: "chloroperoxyl" RELATED [NIST Chemistry WebBook:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "ClOO" RELATED [NIST Chemistry WebBook:] synonym: "ClOO(.)" RELATED [IUPAC:] synonym: "InChI=1/ClO2/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASCHNMXUWBEZDM-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Gmelin:130320 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17376-09-9 "CAS Registry Number" is_a: CHEBI:52357 ! chlorine dioxide [Term] id: CHEBI:29415 name: dioxidochlorine(.) def: "A chlorine dioxide that has formula ClO2." [] synonym: "(OClO)(.)" RELATED [ChEBI:] synonym: "[ClO2](.)" RELATED [ChEBI:] synonym: "chlorine dioxide" RELATED [NIST Chemistry WebBook:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "dioxido-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSVXSBDYLRYLIG-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "O2Cl(.)" RELATED [ChEBI:] synonym: "O=[Cl]=O" RELATED SMILES [ChEBI:] xref: Gmelin:1265 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10049-04-4 "CAS Registry Number" is_a: CHEBI:52357 ! chlorine dioxide [Term] id: CHEBI:29416 name: chlorine trioxide def: "A chlorine oxide that has formula ClO3." [] synonym: "(ClO3)(.)" RELATED [ChEBI:] synonym: "[O]Cl(=O)=O" RELATED SMILES [ChEBI:] synonym: "chlorine trioxide" EXACT [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "ClO3(.)" RELATED [IUPAC:] synonym: "InChI=1/ClO3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=TVWHTOUAJSGEKT-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "trioxido-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13932-10-0 "CAS Registry Number" xref: Gmelin:1490 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13932-10-0 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:29417 name: trioxidochlorine(1+) def: "A chlorine oxide that has formula ClO3." [] synonym: "[ClO3](+)" RELATED [ChEBI:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "ClO3(+)" RELATED [IUPAC:] synonym: "InChI=1/ClO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZFDBCKHPKUNCG-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O=[Cl+](=O)=O" RELATED SMILES [ChEBI:] synonym: "trioxidochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:100671 "Gmelin Registry Number" is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:29418 name: dioxidochlorine(1+) def: "A chlorine oxide that has formula ClO2." [] synonym: "[ClO2](+)" RELATED [ChEBI:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "ClO2(+)" RELATED [IUPAC:] synonym: "dioxidochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClO2/c2-1-3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UVQYMEMTCMFUIN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O=[Cl+]=O" RELATED SMILES [ChEBI:] synonym: "OClO+" RELATED [NIST Chemistry WebBook:] xref: Gmelin:100601 "Gmelin Registry Number" xref: NIST Chemistry WebBook:25052-55-5 "CAS Registry Number" is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:29419 name: dichlorine(.1+) def: "A diatomic chlorine that has formula Cl2." [] synonym: "[Cl2](.+)" RELATED [ChEBI:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "Cl2(.+)" RELATED [IUPAC:] synonym: "Cl[Cl+]" RELATED SMILES [ChEBI:] synonym: "dichlorine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cl2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPYDCMMBWLZPDH-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Gmelin:790 "Gmelin Registry Number" is_a: CHEBI:33435 ! diatomic chlorine is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:2942 name: azadirachtin A alt_id: CHEBI:543740 alt_id: CHEBI:582707 alt_id: CHEBI:603201 def: "An azadirachtin that has formula C35H44O16." [] synonym: "[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "Azadirachtin" RELATED [KEGG COMPOUND:] synonym: "Azadirachtin A" EXACT [KEGG COMPOUND:] synonym: "C35H44O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNJWQUOZFUQQJ-NDAWSKJSBM" RELATED InChIKey [ChEBI:] xref: Beilstein:4650697 "Beilstein Registry Number" xref: ChemIDplus:11141-17-6 "CAS Registry Number" xref: KEGG COMPOUND:11141-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C08748 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0106100001 "LIPID MAPS instance" is_a: CHEBI:38473 ! azadirachtin [Term] id: CHEBI:29420 name: chlorine tetraoxide def: "A chlorine oxide that has formula ClO4." [] synonym: "(ClO4)(.)" RELATED [ChEBI:] synonym: "[O]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "chlorine tetraoxide" EXACT [IUPAC:] synonym: "ClO4" RELATED FORMULA [ChEBI:] synonym: "ClO4(.)" RELATED [IUPAC:] synonym: "InChI=1/ClO4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=UXZQWBXGIHHEHG-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "tetraoxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:239881 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:29421 name: trihydridonitrogen(.1+) def: "A nitrogen hydride that has formula H3N." [] synonym: "(NH3)(.+)" RELATED [IUPAC:] synonym: "[H][N+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "ammoniumyl" RELATED [IUPAC:] synonym: "azaniumyl" RELATED [IUPAC:] synonym: "H3N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3N/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXDYOSCCLBVICI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "NH3(+)" RELATED [NIST Chemistry WebBook:] synonym: "trihydridonitrogen(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:80 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19496-55-0 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:29422 name: trihydridonitrate(.1-) def: "A nitrogen hydride that has formula H3N." [] synonym: "(NH3)(.-)" RELATED [IUPAC:] synonym: "[H][N-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "H3N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3N/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZXQEDWSXMUPRS-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "trihydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:322709 "Gmelin Registry Number" is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29423 name: dioxidonitrate(.2-) def: "A nitrogen oxide that has formula NO2." [] synonym: "(NO2)(.2-)" RELATED [IUPAC:] synonym: "[O-][N][O-]" RELATED SMILES [ChEBI:] synonym: "dioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2NO2/c2-1-3/h2-3H/p-2/fNO2/h2-3h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYMZVIYGRISCFN-LQNRKZDFCY" RELATED InChIKey [ChEBI:] synonym: "NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35196 ! nitrogen oxide is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29424 name: dioxidonitrogen(1+) def: "A nitrogen oxide that has formula NO2." [] synonym: "(NO2)(+)" RELATED [IUPAC:] synonym: "dioxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/NO2/c2-1-3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMBRFUXPXNIUCZ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "NO2+" RELATED [NIST Chemistry WebBook:] synonym: "O=[N+]=O" RELATED SMILES [ChEBI:] xref: NIST Chemistry WebBook:14522-82-8 "CAS Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29425 name: nitridosulfidocarbon(.) def: "An organic radical that has formula CNS." [] synonym: "(SCN)(.)" RELATED [IUPAC:] synonym: "[S]C#N" RELATED SMILES [ChEBI:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "cyanosulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CNS/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NYAZXHASVIWIRJ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "nitridosulfidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "SCN(.)" RELATED [IUPAC:] synonym: "thiocyanato radical" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1847730 "Beilstein Registry Number" xref: Gmelin:25174 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15941-77-2 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:29200 ! thiocyanic acid [Term] id: CHEBI:29426 name: thiocyanato group synonym: "-SCN" RELATED [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "thiocyanato" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33456 ! organoheteryl group [Term] id: CHEBI:29427 name: isothiofulminic acid def: "A hydracid that has formula CHNS." [] synonym: "(mercaptonitrilio)methanide" RELATED [ChEBI:] synonym: "(sulfanylnitrilio)methanide" RELATED [ChEBI:] synonym: "[NC(SH)]" RELATED [IUPAC:] synonym: "carbidosulfanidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "HSNC" RELATED [IUPAC:] synonym: "InChI=1/CHNS/c1-2-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKSZCWXNZIXXAY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "lambda(2)-methylidenethiohydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "S[N+]#[C-]" RELATED SMILES [ChEBI:] xref: Beilstein:4125050 "Beilstein Registry Number" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:29447 ! thiofulminate relationship: is_tautomer_of CHEBI:29428 ! thiofulminic acid [Term] id: CHEBI:29428 name: thiofulminic acid def: "A nitrile sulfide that has formula CHNS." [] synonym: "(methylidyneammoniumyl)sulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "[CH(NS)]" RELATED [IUPAC:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "HCNS" RELATED [IUPAC:] synonym: "hydrido(thionitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHNS/c1-2-3/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJGUCJCRKUJYAI-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "methylidyneazane sulfide" RELATED [ChEBI:] synonym: "S=N#C" RELATED SMILES [ChEBI:] xref: Beilstein:1900523 "Beilstein Registry Number" xref: Gmelin:100534 "Gmelin Registry Number" is_a: CHEBI:33405 ! hydracid is_a: CHEBI:47839 ! nitrile sulfide relationship: is_conjugate_acid_of CHEBI:29447 ! thiofulminate relationship: is_tautomer_of CHEBI:29427 ! isothiofulminic acid [Term] id: CHEBI:29429 name: methylidyne group synonym: "#CH" RELATED [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "methylidyne" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33474 ! hydrocarbylidyne group relationship: is_substituent_group_from CHEBI:16183 ! methane [Term] id: CHEBI:29430 name: hydridocarbon(.) def: "A hydridocarbon that has formula CH." [] synonym: "(CH)(.)" RELATED [IUPAC:] synonym: "[C][H]" RELATED SMILES [ChEBI:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "CH(.)" RELATED [IUPAC:] synonym: "hydridocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridocarbon(.) (doublet)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRLIPUYDFBXWCH-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:51382 ! hydridocarbon relationship: has_parent_hydride CHEBI:16183 ! methane [Term] id: CHEBI:29431 name: methanetriyl synonym: "(CH)(3.)" RELATED [ChEBI:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "CH(3.)" RELATED [IUPAC:] synonym: "hydridocarbon(3.)(quartet)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanetriyl" EXACT IUPAC_NAME [IUPAC:] relationship: has_parent_hydride CHEBI:16183 ! methane [Term] id: CHEBI:29432 name: methanylylidene group synonym: "-CH=" RELATED [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "methanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "methene" RELATED [ChEBI:] synonym: "methine" RELATED [IUPAC:] synonym: "methyne" RELATED [JCBN:] synonym: "mu-methanylylidene" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16183 ! methane [Term] id: CHEBI:29433 name: methanetriyl group synonym: "-CH<" RELATED [IUPAC:] synonym: ">CH-" RELATED [ChEBI:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "mu3-methanetriyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16183 ! methane [Term] id: CHEBI:29434 name: carbide(4-) def: "A monoatomic carbon that has formula C." [] synonym: "[C-4]" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "C(4-)" RELATED [IUPAC:] synonym: "carbide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MDUNCNLRRKCJGZ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "methanetetraide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33419 ! monoatomic carbon [Term] id: CHEBI:29435 name: carbide(1-) def: "A monoatomic carbon that has formula C." [] synonym: "[C-]" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "C(-)" RELATED [IUPAC:] synonym: "carbide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RTNCBHBYULLTCL-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:33419 ! monoatomic carbon is_a: CHEBI:33429 ! monoatomic monoanion [Term] id: CHEBI:29436 name: carbon(1+) def: "A monoatomic carbon that has formula C." [] synonym: "[C+]" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "C(+)" RELATED [IUPAC:] synonym: "carbon cation" RELATED [NIST Chemistry WebBook:] synonym: "carbon(1+)" EXACT [IUPAC:] synonym: "InChI=1/C/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKDCRJWYAGBLFY-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14067-05-1 "CAS Registry Number" is_a: CHEBI:33419 ! monoatomic carbon [Term] id: CHEBI:29437 name: methylium def: "An organic cation that has formula CH3." [] synonym: "[CH3](+)" RELATED [ChEBI:] synonym: "[H][C+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "CH3(+)" RELATED [IUPAC:] synonym: "InChI=1/CH3/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUHDUIDUEUEQND-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "methylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1839325 "Beilstein Registry Number" xref: ChemIDplus:14531-53-4 "CAS Registry Number" xref: Gmelin:48893 "Gmelin Registry Number" is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:29438 name: methanide def: "A hydrocarbyl anion that has formula CH3." [] synonym: "[CH3](-)" RELATED [ChEBI:] synonym: "[H][C-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "CH3(-)" RELATED [IUPAC:] synonym: "InChI=1/CH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRLWUINFJPLSH-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "lambda(2)-methanuide" RELATED [IUPAC:] synonym: "methanide" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl anion" RELATED [IUPAC:] synonym: "trihydridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1813938 "Beilstein Registry Number" xref: Gmelin:259263 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15194-58-8 "CAS Registry Number" is_a: CHEBI:38222 ! hydrocarbyl anion relationship: is_conjugate_acid_of CHEBI:29360 ! methanediide relationship: is_conjugate_base_of CHEBI:16183 ! methane [Term] id: CHEBI:29439 name: methaniumyl def: "An organic radical cation that has formula CH4." [] synonym: "[CH4](.+)" RELATED [ChEBI:] synonym: "[H][C+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "CH4" RELATED FORMULA [ChEBI:] synonym: "CH4(.+)" RELATED [IUPAC:] synonym: "InChI=1/CH4/h1H4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEMLYXWOPCFOLG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "methaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4122974 "Beilstein Registry Number" xref: Gmelin:48895 "Gmelin Registry Number" is_a: CHEBI:36881 ! organic radical cation [Term] id: CHEBI:29440 name: methanuidyl def: "An organic radical anion that has formula CH4." [] synonym: "[CH4](.-)" RELATED [IUPAC:] synonym: "[H][C-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "CH4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH4/h1H4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXWJOQJJQMUFSH-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "methanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36877 ! organic radical anion [Term] id: CHEBI:29441 name: isothiocyanato group synonym: "-NCS" RELATED [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "isothiocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isothiocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "SCN-" RELATED [IUPAC:] is_a: CHEBI:36823 ! pseudohalo group relationship: is_substituent_group_from CHEBI:24928 ! isothiocyanic acid [Term] id: CHEBI:29442 name: nitridoselenidocarbon(.) def: "An organic radical that has formula CNSe." [] synonym: "(SeCN)(.)" RELATED [IUPAC:] synonym: "[Se]C#N" RELATED SMILES [ChEBI:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "cyanoselanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CNSe/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DWZQELPAXJTGSD-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "nitridoselenidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "SeCN(.)" RELATED [IUPAC:] xref: Gmelin:217370 "Gmelin Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:29778 ! selenocyanic acid [Term] id: CHEBI:29443 name: selenocyanato group synonym: "-SeCN" RELATED [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "NCSe-" RELATED [IUPAC:] synonym: "selenocyanato" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29778 ! selenocyanic acid [Term] id: CHEBI:29444 name: isoselenocyanato group synonym: "-NCSe" RELATED [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "isoselenocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isoselenocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "SeCN-" RELATED [IUPAC:] is_a: CHEBI:36823 ! pseudohalo group relationship: is_substituent_group_from CHEBI:29779 ! isoselenocyanic acid [Term] id: CHEBI:29445 name: selenocyanate def: "A pseudohalide anion that has formula CNSe." [] synonym: "[Se-]C#N" RELATED SMILES [ChEBI:] synonym: "[SeCN](-)" RELATED [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CHNSe/c2-1-3/h3H/p-1/fCNSe/h3h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDYSYOERSZTHZ-QSUZJBAYCP" RELATED InChIKey [ChEBI:] synonym: "nitridoselenidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "SELENOCYANATE ION" RELATED [PDBeChem:] xref: Beilstein:1848016 "Beilstein Registry Number" xref: Beilstein:3903347 "Beilstein Registry Number" xref: ChemIDplus:5749-48-4 "CAS Registry Number" xref: Gmelin:81789 "Gmelin Registry Number" xref: PDBeChem:SEK "PDBeChem" is_a: CHEBI:36828 ! pseudohalide anion relationship: is_conjugate_base_of CHEBI:29778 ! selenocyanic acid relationship: is_conjugate_base_of CHEBI:29779 ! isoselenocyanic acid [Term] id: CHEBI:29446 name: carbidoselenidonitrate(1-) def: "A pseudohalide anion that has formula CNSe." [] synonym: "[Se-][N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "[SeNC](-)" RELATED [IUPAC:] synonym: "carbidoselenidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CNSe/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDRNRNMABLNGSP-UHFFFAOYAT" RELATED InChIKey [ChEBI:] is_a: CHEBI:36828 ! pseudohalide anion relationship: is_conjugate_base_of CHEBI:29776 ! carbidoselanidonitrogen relationship: is_conjugate_base_of CHEBI:29777 ! (methylidyneammoniumyl)selanide [Term] id: CHEBI:29447 name: thiofulminate def: "A pseudohalide anion that has formula CNS." [] synonym: "[SNC](-)" RELATED [IUPAC:] synonym: "carbidosulfidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CNS/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNWCKEGWRGOUEI-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "S=N#[C-]" RELATED SMILES [ChEBI:] xref: Beilstein:3661080 "Beilstein Registry Number" xref: Gmelin:163971 "Gmelin Registry Number" is_a: CHEBI:36828 ! pseudohalide anion relationship: is_conjugate_base_of CHEBI:29427 ! isothiofulminic acid relationship: is_conjugate_base_of CHEBI:29428 ! thiofulminic acid [Term] id: CHEBI:29448 name: trinitrogen(.) def: "A triatomic nitrogen that has formula N3." [] synonym: "(N3)(.)" RELATED [IUPAC:] synonym: "[N]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "azide radical" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/N3/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAJIKVIRGATIW-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N3" RELATED FORMULA [ChEBI:] synonym: "trinitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "trinitrogen(2N--N)(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:770 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12596-60-0 "CAS Registry Number" is_a: CHEBI:35108 ! triatomic nitrogen is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29449 name: hydrogen azide alt_id: CHEBI:410020 def: "A nitrogen hydride that has formula HN3." [] synonym: "[NNNH]" RELATED [IUPAC:] synonym: "HN3" RELATED FORMULA [ChEBI:] synonym: "hydrazoic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrido-1kappaH-trinitrogen(2N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen azide" EXACT [IUPAC:] synonym: "hydrogen trinitride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HN3/c1-3-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=JUINSXZKUKVTMD-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N3H" RELATED [IUPAC:] synonym: "N=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "triazoic acid" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7782-79-8 "CAS Registry Number" xref: Gmelin:773 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-79-8 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:40910 ! azide [Term] id: CHEBI:29450 name: hexanitride(.1-) def: "A hexaatomic nitrogen that has formula N6." [] synonym: "(N6)(.-)" RELATED [IUPAC:] synonym: "[N]=N\\N=N\\N=[N-]" RELATED SMILES [ChEBI:] synonym: "hexanitride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N6/c1-3-5-6-4-2/q-1/b6-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=XZUYXDVVUGOENK-AATRIKPKBW" RELATED InChIKey [ChEBI:] synonym: "N6" RELATED FORMULA [ChEBI:] is_a: CHEBI:36868 ! hexaatomic nitrogen is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29451 name: sulfidonitrogen(.) def: "An inorganic radical that has formula NS." [] synonym: "(NS)(.)" RELATED [IUPAC:] synonym: "[N]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/NS/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXTCFDCJXWLNAP-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "mononitrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen monosulfide" RELATED [IUPAC:] synonym: "nitrogen sulfide" RELATED [NIST Chemistry WebBook:] synonym: "NS" RELATED FORMULA [ChEBI:] synonym: "NS(.)" RELATED [IUPAC:] synonym: "sulfidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:660 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12033-56-6 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29452 name: nerol alt_id: CHEBI:24220 alt_id: CHEBI:545608 alt_id: CHEBI:548520 alt_id: CHEBI:7523 def: "A 3,7-dimethylocta-2,6-dien-1-ol that has formula C10H18O." [] synonym: "(2Z)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "(Z)-geraniol" RELATED [ChemIDplus:] synonym: "2-cis-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "cis-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "cis-geraniol" RELATED [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=GLZPCOQZEFWAFX-YFHOEESVBO" RELATED InChIKey [ChEBI:] synonym: "Nerol" EXACT [KEGG COMPOUND:] synonym: "neryl alcohol" RELATED [ChemIDplus:] xref: Beilstein:1722454 "Beilstein Registry Number" xref: Beilstein:1722455 "Beilstein Registry Number" xref: ChemIDplus:106-25-2 "CAS Registry Number" xref: KEGG COMPOUND:106-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C09871 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010010 "LIPID MAPS instance" xref: NIST Chemistry WebBook:106-25-2 "CAS Registry Number" is_a: CHEBI:24221 ! 3,7-dimethylocta-2,6-dien-1-ol [Term] id: CHEBI:2946 name: azatadine alt_id: CHEBI:189672 def: "A benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position." [] synonym: "11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine" RELATED [ChemIDplus:] synonym: "azatadina" RELATED INN [DrugBank:] synonym: "azatadine" RELATED INN [KEGG DRUG:] synonym: "azatadinum" RELATED INN [DrugBank:] synonym: "C20H22N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SEBMTIQKRHYNIT-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:889600 "Beilstein Registry Number" xref: ChemIDplus:3964-81-6 "CAS Registry Number" xref: DrugBank:3964-81-6 "CAS Registry Number" xref: DrugBank:DB00719 "DrugBank" xref: KEGG COMPOUND:3964-81-6 "CAS Registry Number" xref: KEGG COMPOUND:C07774 "KEGG COMPOUND" xref: KEGG DRUG:3964-81-6 "CAS Registry Number" xref: KEGG DRUG:D07482 "KEGG DRUG" xref: NIST Chemistry WebBook:3964-81-6 "CAS Registry Number" xref: Patent:BE647043 "Patent" xref: Patent:US3326924 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:48593 ! benzocycloheptapyridine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:29467 name: 2,3-didehydro-gibberellin A9 synonym: "(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-2-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dehydro-gibberellin A9" RELATED [KEGG COMPOUND:] synonym: "2,3-Didehydro-gibberellin A9" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)C=CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJHXRWOUQCGQAV-NNYKXDPQDR" RELATED InChIKey [ChEBI:] xref: Beilstein:1398580 "Beilstein Registry Number" xref: KEGG COMPOUND:2531-21-7 "CAS Registry Number" xref: KEGG COMPOUND:C11866 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170023 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:29605 ! gibberellin A9 [Term] id: CHEBI:2947 name: azatadine maleate def: "The dimaleate salt of azatadine." [] synonym: "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "6,11-Dihydro-11-(1-methyl-4-piperidylidene)5H-benzo(5,6)cyclohepta(1,2-b)pyridine dimaleate" RELATED [ChemIDplus:] synonym: "Azatadine dimaleate" RELATED [ChemIDplus:] synonym: "C20H22N2.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "C28H30N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/f/h;2*5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGHXFFAHXTZRQM-LCYOARCZDU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12" RELATED SMILES [ChEBI:] xref: Beilstein:6465045 "Beilstein Registry Number" xref: ChemIDplus:3978-86-7 "CAS Registry Number" xref: DrugBank:DB00719 "DrugBank" xref: KEGG DRUG:3978-86-7 "CAS Registry Number" xref: KEGG DRUG:D00662 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:2946 ! azatadine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:29473 name: 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA synonym: "2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[2-hydroxy-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MHSFKYBKMYLOCI-DYQAHWKZDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11934 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 ! cyclohexane-1-carbonyl-CoA relationship: has_functional_parent CHEBI:37379 ! 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid [Term] id: CHEBI:29479 name: methyl 3-hydroxypalmitate synonym: "3-Hydroxy-palmitic acid methyl ester" RELATED [KEGG COMPOUND:] synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YBTWUESFQWFDMR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "methyl 3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1873750 "Beilstein Registry Number" xref: ChemIDplus:51883-36-4 "CAS Registry Number" xref: KEGG COMPOUND:51883-36-4 "CAS Registry Number" xref: KEGG COMPOUND:C11849 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37248 ! 3-hydroxypalmitic acid [Term] id: CHEBI:2948 name: azathioprine def: "A thiopurine that has formula C9H7N7O2S." [] synonym: "6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine" RELATED [ChemIDplus:] synonym: "6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine" RELATED [ChemIDplus:] synonym: "6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7N7O2S" RELATED FORMULA [KEGG DRUG:] synonym: "Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Imuran (TN)" RELATED [KEGG DRUG:] synonym: "InChI=1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LMEKQMALGUDUQG-KZFATGLACK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:446-86-6 "CAS Registry Number" xref: KEGG DRUG:446-86-6 "CAS Registry Number" xref: KEGG DRUG:D00238 "KEGG DRUG" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35666 ! thiopurine is_a: CHEBI:35716 ! C-nitro compound relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:29484 name: (S)-4,5-dihydroxypentane-2,3-dione alt_id: CHEBI:424957 def: "Pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4." [] synonym: "(4S)-4,5-dihydroxypentane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYTRITJAZOPLCZ-BYPYZUCNBA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11838 "KEGG COMPOUND" is_a: CHEBI:51869 ! alpha-diketone [Term] id: CHEBI:29489 name: 4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[2-oxo-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTPWRCREAVUAOI-CWTYACEGDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11935 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 ! cyclohexane-1-carbonyl-CoA [Term] id: CHEBI:2950 name: azelastine alt_id: CHEBI:127309 def: "A phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position." [] synonym: "4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone" RELATED [ChemIDplus:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "azelastine" RELATED INN [KEGG DRUG:] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "C22H24ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MBUVEWMHONZEQD-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:900747 "Beilstein Registry Number" xref: ChemIDplus:58581-89-8 "CAS Registry Number" xref: DrugBank:58581-89-8 "CAS Registry Number" xref: DrugBank:DB00972 "DrugBank" xref: KEGG COMPOUND:58581-89-8 "CAS Registry Number" xref: KEGG COMPOUND:C07768 "KEGG COMPOUND" xref: KEGG DRUG:58581-89-8 "CAS Registry Number" xref: KEGG DRUG:D07483 "KEGG DRUG" xref: Patent:BE778269 "Patent" xref: Patent:US3813384 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38768 ! phthalazines relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35856 ! lipoxygenase inhibitor relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:29509 name: abietal def: "An abietane diterpenoid that has formula C20H30O." [] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CCC(=CC3=CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-7,13-dien-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "abietadienal" RELATED [ChEBI:] synonym: "Abietal" EXACT [KEGG COMPOUND:] synonym: "Abietaldehyde" RELATED [KEGG COMPOUND:] synonym: "Abietinal" RELATED [KEGG COMPOUND:] synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOFSYSONRIGEAC-LWYYNNOABP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11887 "KEGG COMPOUND" is_a: CHEBI:36762 ! abietane diterpenoid relationship: has_parent_hydride CHEBI:30232 ! abieta-7,13-diene [Term] id: CHEBI:2951 name: azelastine hydrochloride def: "The hydrochloride salt of azelastine." [] synonym: "4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone monohydrochloride" RELATED [ChemIDplus:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "azelastine" RELATED INN [ChEBI:] synonym: "Azelastine HCl" RELATED [ChemIDplus:] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "C22H24ClN3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H25Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEJAJYAHJQIWNU-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:4834474 "Beilstein Registry Number" xref: ChemIDplus:79307-93-0 "CAS Registry Number" xref: DrugBank:DB00972 "DrugBank" xref: KEGG DRUG:79307-93-0 "CAS Registry Number" xref: KEGG DRUG:D00659 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:2950 ! azelastine relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35856 ! lipoxygenase inhibitor relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:29510 name: abietol alt_id: CHEBI:213015 synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-7,13-dien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "abietadienol" RELATED [ChEBI:] synonym: "Abietinol" RELATED [KEGG COMPOUND:] synonym: "Abietol" EXACT [KEGG COMPOUND:] synonym: "abietyl alcohol" RELATED [ChemIDplus:] synonym: "C20H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQRUHVMVWNKUFW-LWYYNNOABF" RELATED InChIKey [ChEBI:] xref: Beilstein:2129532 "Beilstein Registry Number" xref: ChemIDplus:666-84-2 "CAS Registry Number" xref: KEGG COMPOUND:C11882 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:30232 ! abieta-7,13-diene [Term] id: CHEBI:29519 name: aphidicolan-16beta-ol def: "A tetracyclic diterpenoid that has formula C20H34O." [] synonym: "(4aS,6aS,8S,9R,11aS,11bS)-4,4,9,11b-tetramethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalen-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@]11CC[C@@](C)(O)[C@@H](C2)C1" RELATED SMILES [ChEBI:] synonym: "Aphidicolan-16beta-ol" EXACT [KEGG COMPOUND:] synonym: "C20H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15?,16-,18-,19+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODCPNBCPLWJVQI-XEUIXDHIBS" RELATED InChIKey [ChEBI:] xref: Beilstein:4993974 "Beilstein Registry Number" xref: KEGG COMPOUND:101143-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C11890 "KEGG COMPOUND" is_a: CHEBI:52557 ! tetracyclic diterpenoid [Term] id: CHEBI:2953 name: azinphos-methyl alt_id: CHEBI:552905 def: "An organothiophosphate insecticide that has formula C10H12N3O3PS2." [] synonym: "3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "Azinphos methyl" RELATED [KEGG COMPOUND:] synonym: "Azinphosmethyl" RELATED [ChemIDplus:] synonym: "C10H12N3O3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)SCn1nnc2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "Guthion" RELATED [ChemIDplus:] synonym: "InChI=1/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CJJOSEISRRTUQB-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate" RELATED [IUPAC:] synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus:] xref: Beilstein:280476 "Beilstein Registry Number" xref: ChemIDplus:86-50-0 "CAS Registry Number" xref: KEGG COMPOUND:86-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C11018 "KEGG COMPOUND" xref: NIST Chemistry WebBook:86-50-0 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_parent_hydride CHEBI:38586 ! 1,2,3-benzotriazine relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:29534 name: avermectin B1a def: "An avermectin that has formula C48H72O14." [] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:] synonym: "abamectin component B1a" RELATED [ChemIDplus:] synonym: "Avermectin B1a" EXACT [KEGG COMPOUND:] synonym: "C48H72O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRZXIRBKKLTSOM-XPNPUAGNBB" RELATED InChIKey [ChEBI:] xref: Beilstein:3645625 "Beilstein Registry Number" xref: ChemIDplus:65195-55-3 "CAS Registry Number" xref: KEGG COMPOUND:65195-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C11983 "KEGG COMPOUND" xref: LIPID MAPS:LMPK04000024 "LIPID MAPS instance" is_a: CHEBI:50344 ! avermectin [Term] id: CHEBI:29537 name: avermectin B1b def: "An avermectin that has formula C47H70O14." [] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" RELATED [IUPAC:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:] synonym: "abamectin component B1b" RELATED [ChemIDplus:] synonym: "Avermectin B1b" EXACT [KEGG COMPOUND:] synonym: "C47H70O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFUKERYTFURFGA-PVVXTEPVBG" RELATED InChIKey [ChEBI:] xref: Beilstein:8399072 "Beilstein Registry Number" xref: ChemIDplus:65195-56-4 "CAS Registry Number" xref: KEGG COMPOUND:65195-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C11967 "KEGG COMPOUND" xref: LIPID MAPS:LMPK04000020 "LIPID MAPS instance" is_a: CHEBI:50344 ! avermectin [Term] id: CHEBI:2955 name: azithromycin alt_id: CHEBI:112428 alt_id: CHEBI:127361 alt_id: CHEBI:472242 alt_id: CHEBI:478214 alt_id: CHEBI:533524 alt_id: CHEBI:596824 synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one" RELATED [ChemIDplus:] synonym: "aritromicina" RELATED INN [ChemIDplus:] synonym: "Azenil" RELATED BRAND_NAME [DrugBank:] synonym: "Azifast" RELATED BRAND_NAME [ChEBI:] synonym: "Azigram" RELATED BRAND_NAME [ChEBI:] synonym: "Azimakrol" RELATED BRAND_NAME [ChEBI:] synonym: "azithromycine" RELATED INN [ChemIDplus:] synonym: "azithromycinum" RELATED INN [ChemIDplus:] synonym: "Azitromin" RELATED BRAND_NAME [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "Hemomycin" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQTOSJVFKKJCRP-BICOPXKEBK" RELATED InChIKey [ChEBI:] synonym: "Zithromax" RELATED BRAND_NAME [DrugBank:] synonym: "Zmax" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:5387583 "Beilstein Registry Number" xref: ChemIDplus:83905-01-5 "CAS Registry Number" xref: DrugBank:DB00207 "DrugBank" xref: KEGG COMPOUND:C06838 "KEGG COMPOUND" xref: KEGG DRUG:D07486 "KEGG DRUG" xref: Patent:BE892357 "Patent" xref: Patent:US4517359 "Patent" is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:2956 name: azlocillin alt_id: CHEBI:530506 def: "A penicillin that has formula C20H23N5O6S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N3CCNC3=O)c4ccccc4)C(O)=O" RELATED SMILES [ChEBI:] synonym: "azlocilina" RELATED INN [ChemIDplus:] synonym: "azlocillin" RELATED INN [KEGG DRUG:] synonym: "azlocilline" RELATED INN [ChemIDplus:] synonym: "azlocillinum" RELATED INN [ChemIDplus:] synonym: "C20H23N5O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1/f/h21-23,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTWOMNBEOCYFNV-OGYOHYOEDC" RELATED InChIKey [ChEBI:] xref: Beilstein:5785146 "Beilstein Registry Number" xref: ChemIDplus:37091-66-0 "CAS Registry Number" xref: DrugBank:DB01061 "DrugBank" xref: KEGG COMPOUND:37091-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C06839 "KEGG COMPOUND" xref: KEGG DRUG:D02339 "KEGG DRUG" xref: Patent:FR2100682 "Patent" xref: Patent:US3933795 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51863 ! azlocillin(1-) [Term] id: CHEBI:29567 name: D-alanyl phosphate is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:36951 ! aminoacyl phosphate [Term] id: CHEBI:29568 name: mycinose def: "A deoxyallose that has formula C8H16O5." [] synonym: "6-Deoxy-2,3-di-O-methyl-D-allo-hexose" RELATED [KEGG COMPOUND:] synonym: "6-deoxy-2,3-di-O-methyl-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(OC)C=O" RELATED SMILES [ChEBI:] synonym: "C8H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Mycinose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGQQTJFIYNGSEU-CWKFCGSDBG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11913 "KEGG COMPOUND" is_a: CHEBI:50143 ! deoxyallose [Term] id: CHEBI:29571 name: dehydroabietic acid alt_id: CHEBI:111026 def: "An abietane diterpenoid that has formula C20H28O2." [] synonym: "(-)-Dehydroabietic acid" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "13-Isopropylpodocarpa-8,11,13-trien-15-oic acid" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "Abieta-8,11,13-trien-18-oic acid" RELATED [KEGG COMPOUND:] synonym: "abieta-8,11,13-trien-18-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dehydroabietate" RELATED [KEGG COMPOUND:] synonym: "Dehydroabietic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFWKVWVWBFBAOV-CFCQFPKRDU" RELATED InChIKey [ChEBI:] xref: Beilstein:2059290 "Beilstein Registry Number" xref: ChemIDplus:1740-19-8 "CAS Registry Number" xref: KEGG COMPOUND:1740-19-8 "CAS Registry Number" xref: KEGG COMPOUND:C12078 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104050005 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1740-19-8 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36762 ! abietane diterpenoid is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_functional_parent CHEBI:28987 ! abietic acid relationship: is_conjugate_acid_of CHEBI:58621 ! dehydroabietate [Term] id: CHEBI:295756 name: decyltrimethylammonium bromide def: "A quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion." [] synonym: "[Br-].CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "C13H30BrN" RELATED FORMULA [ChEBI:] synonym: "DTAB" RELATED [ChemIDplus:] synonym: "InChI=1/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1/fC13H30N.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLMFYJJFUUUCRZ-AFZVSERVCO" RELATED InChIKey [ChEBI:] synonym: "N,N,N-Trimethyl-1-decanaminium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyldecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-Trimethyldecylammonium bromide" RELATED [ChemIDplus:] synonym: "n-Decyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethyldecylammonium bromide" RELATED [ChemIDplus:] xref: Beilstein:3915222 "Beilstein Registry Number" xref: ChEMBL:9357523 "PubMed citation" xref: ChemIDplus:2082-84-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:22925 ! bromide salt is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:55325 ! decyltrimethylammonium ion [Term] id: CHEBI:29588 name: gibberellin A14 def: "A C20-gibberellin that has formula C20H28O5." [] synonym: "(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA14" RELATED [ChEBI:] synonym: "gibberellin 14" RELATED [ChEBI:] synonym: "Gibberellin A14" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJEWNTGSXKRWKA-RGJQRSQTDA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:429678-85-3 "CAS Registry Number" xref: KEGG COMPOUND:C11858 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170015 "LIPID MAPS instance" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:29589 name: gibberellin A14 aldehyde synonym: "(1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gibberellin A14 aldehyde" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=YMDYUWHAQBYOMU-MVTJUOJZDO" RELATED InChIKey [ChEBI:] xref: Beilstein:2706728 "Beilstein Registry Number" xref: KEGG COMPOUND:35470-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C11853 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170010 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:29588 ! gibberellin A14 [Term] id: CHEBI:2959 name: azocyclotin def: "An organotin acaricide that has formula C20H35N3Sn." [] synonym: "(1H-1,2,4-triazol-1-yl)tricyclohexylstannane" RELATED [ChemIDplus:] synonym: "(1H-1,2,4-triazolyl)tricyclohexylstannane" RELATED [ChemIDplus:] synonym: "1-(tricyclohexylstannyl)-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Azocyclotin" EXACT [KEGG COMPOUND:] synonym: "C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1" RELATED SMILES [ChEBI:] synonym: "C20H35N3Sn" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONHBDDJJTDTLIR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Peropal" RELATED [ChemIDplus:] synonym: "tri(cyclohexyl)-1H-1,2,4-triazol-1-yltin" RELATED [ChemIDplus:] synonym: "tricyclohexyl(1H-1,2,4-triazol-1-yl)tin" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:621636 "Beilstein Registry Number" xref: ChemIDplus:41083-11-8 "CAS Registry Number" xref: KEGG COMPOUND:41083-11-8 "CAS Registry Number" xref: KEGG COMPOUND:C11092 "KEGG COMPOUND" is_a: CHEBI:35727 ! triazoles is_a: CHEBI:39292 ! organotin acaricide [Term] id: CHEBI:29590 name: gibberellin A15 def: "A C20-gibberellin that has formula C20H28O5." [] synonym: "(1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA15" RELATED [ChEBI:] synonym: "Gibberellin A15 open lactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZGXVFYTKTWKCU-BDNVUJMVDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:88373-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C11860 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170017 "LIPID MAPS instance" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:29593 name: gibberellin A34 def: "A C19-gibberellin that has formula C19H24O6." [] synonym: "(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA34" RELATED [ChEBI:] synonym: "Gibberellin A34" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGZIQAJJXGRAJF-VVIAVPKEDH" RELATED InChIKey [ChEBI:] xref: Beilstein:1440354 "Beilstein Registry Number" xref: Beilstein:1440355 "Beilstein Registry Number" xref: KEGG COMPOUND:32630-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C11868 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170025 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:29595 name: gibberellin A36 def: "A C20-gibberellin that has formula C20H26O6." [] synonym: "(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-2beta-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA36" RELATED [ChEBI:] synonym: "Gibberellin A36" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZBLVVPDEDCVQA-RXHSSAIIDL" RELATED InChIKey [ChEBI:] xref: Beilstein:2955378 "Beilstein Registry Number" xref: KEGG COMPOUND:38076-57-2 "CAS Registry Number" xref: KEGG COMPOUND:C11862 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170019 "LIPID MAPS instance" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:29596 name: gibberellin A37 def: "A C20-gibberellin that has formula C20H26O5." [] synonym: "(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21COC3=O" RELATED SMILES [ChEBI:] synonym: "C20H26O5" RELATED FORMULA [ChEBI:] synonym: "GA37" RELATED [ChEBI:] synonym: "Gibberellin A37 open lactone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYXZQZMPZUEEML-UOQHCHIXDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11859 "KEGG COMPOUND" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:29598 name: gibberellin A5 def: "A C19-gibberellin that has formula C19H22O5." [] synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)C=CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA5" RELATED [ChEBI:] synonym: "Gibberellin A5" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOWHLBOPCIHIHW-WCCILQKXDD" RELATED InChIKey [ChEBI:] xref: Beilstein:1296940 "Beilstein Registry Number" xref: KEGG COMPOUND:561-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C11871 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170028 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:29599 name: gibberellin A51 def: "A C19-gibberellin that has formula C19H24O5." [] synonym: "(1R,2R,5R,8R,9S,10R,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)C[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA51" RELATED [ChEBI:] synonym: "Gibberellin A51" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=HHDWSDSMWJQURA-ATDILTFKDX" RELATED InChIKey [ChEBI:] xref: Beilstein:4551965 "Beilstein Registry Number" xref: KEGG COMPOUND:56978-14-4 "CAS Registry Number" xref: KEGG COMPOUND:C11865 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170022 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:29601 name: gibberellin A53 aldehyde synonym: "(1S,2S,3S,4R,8S,9S,12S)-2-formyl-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-7-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gibberellin A53 aldehyde" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHEPJQQWDJWPJY-MZOODYDLDE" RELATED InChIKey [ChEBI:] xref: Beilstein:5121643 "Beilstein Registry Number" xref: KEGG COMPOUND:85344-33-8 "CAS Registry Number" xref: KEGG COMPOUND:C11905 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170029 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:27433 ! gibberellin A53 [Term] id: CHEBI:29602 name: gibberellin A6 def: "A C19-gibberellin that has formula C19H22O6." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,14S)-5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1(5,8).0(1,10).0(2,8).0(12,14)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta-epoxy-7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA6" RELATED [ChEBI:] synonym: "Gibberellin A6" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=XNBWKKYPKJHUKD-UMEKFFSHDK" RELATED InChIKey [ChEBI:] xref: Beilstein:4335073 "Beilstein Registry Number" xref: KEGG COMPOUND:19147-78-5 "CAS Registry Number" xref: KEGG COMPOUND:C11856 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170013 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:29605 name: gibberellin A9 def: "A C19-gibberellin that has formula C19H24O4." [] synonym: "(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)CCC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA9" RELATED [ChEBI:] synonym: "Gibberellin A9" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHVYWTXXZIFXDT-NNYKXDPQDD" RELATED InChIKey [ChEBI:] xref: Beilstein:4267721 "Beilstein Registry Number" xref: KEGG COMPOUND:427-77-0 "CAS Registry Number" xref: KEGG COMPOUND:C11863 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170020 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:29612 name: cladinose def: "A dideoxyhexose that has formula C8H16O4." [] synonym: "2,6-dideoxy-3-C-methyl-3-O-methyl-L-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C8H16O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cladinose" EXACT [ChemIDplus:] synonym: "InChI=1/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJSDVNKVGFVAQU-BIIVOSGPBG" RELATED InChIKey [ChEBI:] synonym: "L-Cladinose" RELATED [KEGG COMPOUND:] xref: ChemIDplus:470-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C11917 "KEGG COMPOUND" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:29616 name: abieta-8(14),12-diene def: "An abietadiene that has formula C20H32." [] synonym: "[H][C@]12CC=C(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-8(14),12-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASPVQUYRFYUDSC-CMKODMSKBI" RELATED InChIKey [ChEBI:] synonym: "Levopimaradiene" RELATED [KEGG COMPOUND:] xref: Beilstein:3131200 "Beilstein Registry Number" xref: KEGG COMPOUND:122712-77-0 "CAS Registry Number" xref: KEGG COMPOUND:C11879 "KEGG COMPOUND" is_a: CHEBI:50072 ! abietadiene [Term] id: CHEBI:29643 name: N-butyryl-L-homoserine lactone def: "An N-acyl-L-homoserine lactone having butyryl as the acyl substituent." [] synonym: "C8H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFFNZZXXTGXBOG-QMSJHPLEDH" RELATED InChIKey [ChEBI:] synonym: "N-[(3R)-2-oxotetrahydrofuran-3-yl]butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Butyryl-L-homoserine lactone" EXACT [KEGG COMPOUND:] synonym: "N-Butyrylhomoserine lactone" RELATED [LIPID MAPS:] xref: Beilstein:8833344 "Beilstein Registry Number" xref: KEGG COMPOUND:C11837 "KEGG COMPOUND" xref: LIPID MAPS:LMFA08030002 "LIPID MAPS instance" is_a: CHEBI:55474 ! N-acyl-L-homoserine lactone [Term] id: CHEBI:29664 name: phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid is_a: CHEBI:37786 ! acyclic phosphorus acid anhydride [Term] id: CHEBI:29678 name: sodium metaarsenite def: "An arsenic molecular entity that has formula As3Na3O7." [] synonym: "(NaAsO2)n" RELATED [ChEBI:] synonym: "As3Na3O7" RELATED FORMULA [ChEBI:] synonym: "AsNaO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "catena-poly[(oxidoarsenate-mu-oxido)]sodium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/As3O7.3Na/c4-1(5)9-3(8)10-2(6)7;;;/q-5;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMHFAZFKCQGNFO-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Na(+)n-(-As(O(-))O-)-n" RELATED [ChEBI:] synonym: "NaAsO2" RELATED [ChEBI:] synonym: "Sodium arsenite" RELATED [KEGG COMPOUND:] synonym: "Sodium dioxoarsenate" RELATED [KEGG COMPOUND:] synonym: "sodium meta-arsenite" RELATED [ChEBI:] synonym: "sodium metaarsenite" EXACT [ChemIDplus:] xref: ChemIDplus:7784-46-5 "CAS Registry Number" xref: KEGG COMPOUND:7784-46-5 "CAS Registry Number" xref: KEGG COMPOUND:C11906 "KEGG COMPOUND" is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33288 ! rodenticide [Term] id: CHEBI:2968 name: bacampicillin alt_id: CHEBI:553719 def: "A semisynthetic prodrug of ampicillin, being its 1-ethoxycarbonyloxyethyl ester." [] synonym: "1'-ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate" RELATED [ChemIDplus:] synonym: "1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C(=O)OC(C)OC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "bacampicilina" RELATED INN [ChemIDplus:] synonym: "bacampicillin" RELATED INN [KEGG DRUG:] synonym: "bacampicilline" RELATED INN [ChemIDplus:] synonym: "bacampicillinum" RELATED [ChemIDplus:] synonym: "C21H27N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=PFOLLRNADZZWEX-HHLAKLOUDI" RELATED InChIKey [ChEBI:] xref: Beilstein:5784318 "Beilstein Registry Number" xref: ChemIDplus:50972-17-3 "CAS Registry Number" xref: CiteXplore:464583 "PubMed citation" xref: CiteXplore:9131470 "PubMed citation" xref: KEGG COMPOUND:50972-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C08122 "KEGG COMPOUND" xref: KEGG DRUG:D07487 "KEGG DRUG" xref: Patent:DE2144457 "Patent" xref: Patent:US3873521 "Patent" xref: Patent:US3939270 "Patent" is_a: CHEBI:51212 ! penicillanic acid ester relationship: has_functional_parent CHEBI:28971 ! ampicillin relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:296881 name: 3,4-dimethoxybenzoic acid def: "A benzoic acid derivative carrying 3- and 4-methoxy substituents." [] synonym: "3,4-dimethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dimethoxybenzoic acid" EXACT [ChemIDplus:] synonym: "3,4-Dimethylprotocatechuic acid" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Dimethylprotocatechuic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DAUAQNGYDSHRET-KZFATGLACJ" RELATED InChIKey [ChEBI:] synonym: "Veratric acid" RELATED [ChemIDplus:] synonym: "Veratrumenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Veratrylic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:518285 "Beilstein Registry Number" xref: ChemIDplus:93-07-2 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: CiteXplore:8911701 "PubMed citation" xref: Gmelin:1007934 "Gmelin Registry Number" xref: NIST Chemistry WebBook:93-07-2 "CAS Registry Number" is_a: CHEBI:22723 ! benzoic acids relationship: has_parent_hydride CHEBI:30746 ! benzoic acid [Term] id: CHEBI:2969 name: bacampicillin hydrochloride def: "The hydrochloride salt of bacampicillin." [] synonym: "1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C(=O)OC(C)OC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "bacampicillin HCl" RELATED [ChemIDplus:] synonym: "Bacampicillin hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C21H27N3O7S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1/fC21H27N3O7S.Cl.H/h23H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWVTXAGTHUECPN-FJXIYCCBDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:5721919 "Beilstein Registry Number" xref: ChemIDplus:37661-08-8 "CAS Registry Number" xref: CiteXplore:464583 "PubMed citation" xref: KEGG COMPOUND:37661-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C08123 "KEGG COMPOUND" xref: KEGG DRUG:37661-08-8 "CAS Registry Number" xref: KEGG DRUG:D00927 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:2968 ! bacampicillin [Term] id: CHEBI:2971 name: backebergine def: "An isoquinoline alkaloid that has formula C11H11NO2." [] synonym: "6,7-dimethoxyisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Backebergine" EXACT [KEGG COMPOUND:] synonym: "C11H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2ccncc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JAJVYESKUNMYPN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:15248-39-2 "CAS Registry Number" xref: KEGG COMPOUND:C09348 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:2972 name: baclofen alt_id: CHEBI:132869 def: "A primary amine that has formula C10H12ClNO2." [] synonym: "(+-)-Baclofen" RELATED [ChemIDplus:] synonym: "4-amino-3-(4-chlorophenyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-3-(4-chlorophenyl)butyric acid" RELATED [ChemIDplus:] synonym: "baclofen" RELATED INN [WHO MedNet:] synonym: "baclofene" RELATED INN [WHO MedNet:] synonym: "baclofeno" RELATED INN [WHO MedNet:] synonym: "baclofenum" RELATED INN [WHO MedNet:] synonym: "beta-(4-Chlorophenyl)gaba" RELATED [ChemIDplus:] synonym: "beta-(Aminomethyl)-4-chlorobenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "beta-(Aminomethyl)-p-chlorohydrocinnamic acid" RELATED [ChemIDplus:] synonym: "beta-(p-Chlorophenyl)-gamma-aminobutyric acid" RELATED [ChemIDplus:] synonym: "C10H12ClNO2" RELATED FORMULA [KEGG DRUG:] synonym: "DL-4-Amino-3-p-chlorophenylbutanoic acid" RELATED [ChemIDplus:] synonym: "DL-Baclofen" RELATED [ChemIDplus:] synonym: "gamma-Amino-beta-(p-chlorophenyl)butyric acid" RELATED [ChemIDplus:] synonym: "InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPYSYYIEGFHWSV-NDKGDYFDCG" RELATED InChIKey [ChEBI:] synonym: "NCC(CC(O)=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2104494 "Beilstein Registry Number" xref: ChemIDplus:1134-47-0 "CAS Registry Number" xref: DrugBank:DB00181 "DrugBank" xref: KEGG DRUG:D00241 "KEGG DRUG" xref: Patent:NL6407755 "Patent" xref: Patent:US3471548 "Patent" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:32877 ! primary amine relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:51371 ! muscle relaxant relationship: has_role CHEBI:51373 ! GABA agonist [Term] id: CHEBI:29739 name: 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate def: "The 5alpha,9beta,10beta-diastereomer of copalyl diphosphate." [] synonym: "3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9beta,10beta-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20-/m1/s1/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-BDXDJANZDB" RELATED InChIKey [ChEBI:] synonym: "syn-Copalyl diphosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C11902 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104030003 "LIPID MAPS instance" is_a: CHEBI:23375 ! copalyl diphosphate relationship: is_conjugate_acid_of CHEBI:58622 ! 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate(3-) [Term] id: CHEBI:29743 name: 3-oxododecanoate alt_id: CHEBI:11873 alt_id: CHEBI:20167 def: "A 3-oxo monocarboxylic acid anion that has formula C12H21O3." [] synonym: "3-oxododecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxododecanoate" EXACT [KEGG COMPOUND:] synonym: "C12H21O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1/fC12H21O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZHSPYMHDVROSM-MYFVGICKCR" RELATED InChIKey [ChEBI:] xref: ChEBI:C02367 "KEGG COMPOUND" is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:18262 ! laurate relationship: is_conjugate_base_of CHEBI:18037 ! 3-oxolauric acid [Term] id: CHEBI:29744 name: lithocholate alt_id: CHEBI:11905 alt_id: CHEBI:20237 alt_id: CHEBI:25066 def: "A bile acid anion that has formula C24H39O3." [] synonym: "3alpha-hydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C24H39O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/fC24H39O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMEROWZSTRWXGI-PPEBBPHXDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 ! bile acid anion relationship: is_conjugate_base_of CHEBI:16325 ! lithocholic acid [Term] id: CHEBI:29745 name: barbiturate alt_id: CHEBI:13872 alt_id: CHEBI:22690 def: "Conjugate base of barbituric acid." [] synonym: "2,4,6-trioxotetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "barbiturate anion" RELATED [NIST Chemistry WebBook:] synonym: "C4H3N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1/fC4H3N2O3/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNYOPLTXPVRDBG-UBLKHXNECV" RELATED InChIKey [ChEBI:] synonym: "O=C1CC(=O)[N-]C(=O)N1" RELATED SMILES [ChEBI:] xref: ChEBI:C00813 "KEGG COMPOUND" xref: Gmelin:601777 "Gmelin Registry Number" is_a: CHEBI:22691 ! barbiturate anion relationship: is_conjugate_base_of CHEBI:16294 ! barbituric acid [Term] id: CHEBI:29746 name: glycocholate alt_id: CHEBI:14345 alt_id: CHEBI:24377 def: "A bile acid glycine conjugate that has formula C26H42NO6." [] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C26H42NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1/fC26H42NO6/h27H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFDAIACWWDREDC-AKSVKMFCDS" RELATED InChIKey [ChEBI:] synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3739464 "Beilstein Registry Number" xref: ChEBI:C01921 "KEGG COMPOUND" is_a: CHEBI:36255 ! bile acid glycine conjugate relationship: is_conjugate_base_of CHEBI:17687 ! glycocholic acid [Term] id: CHEBI:29747 name: cholate alt_id: CHEBI:11895 alt_id: CHEBI:13978 alt_id: CHEBI:20216 alt_id: CHEBI:23168 def: "A bile acid anion that has formula C24H39O5." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C24H39O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/fC24H39O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-BNIUDGGUDS" RELATED InChIKey [ChEBI:] xref: Beilstein:3915750 "Beilstein Registry Number" is_a: CHEBI:36235 ! bile acid anion relationship: is_conjugate_base_of CHEBI:16359 ! cholic acid [Term] id: CHEBI:29748 name: chorismate(2-) alt_id: CHEBI:13993 alt_id: CHEBI:23225 def: "A dicarboxylate that has formula C10H8O6." [] synonym: "(3R,4R)-3-[(1-carboxylatoethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1/fC10H8O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFXTQVDAKGDEY-LEHXDODPDN" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6278304 "Beilstein Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:17333 ! chorismic acid [Term] id: CHEBI:29749 name: ferulate alt_id: CHEBI:11848 alt_id: CHEBI:14259 alt_id: CHEBI:24029 def: "A ferulic acid that has formula C10H9O4." [] synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methoxy-4-hydroxy-trans-cinnamate" RELATED [ChEBI:] synonym: "C10H9O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C([O-])=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+/fC10H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSEBMYQBYZTDHS-DKIXINAODV" RELATED InChIKey [ChEBI:] is_a: CHEBI:17620 ! ferulic acid [Term] id: CHEBI:29750 name: 3-(indol-3-yl)pyruvic acid alt_id: CHEBI:24817 alt_id: CHEBI:5917 alt_id: CHEBI:620939 def: "An indol-3-yl carboxylic acid that has formula C11H9NO3." [] synonym: "(indol-3-yl)pyruvic acid" RELATED [ChEBI:] synonym: "3-(1H-indol-3-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSTKLPZEZYGQPY-YHMJCDSICL" RELATED InChIKey [ChEBI:] synonym: "indole-3-pyruvic acid" RELATED [ChEBI:] synonym: "Indolepyruvic acid" RELATED [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:35656-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C00331 "KEGG COMPOUND" is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:17640 ! 3-(indol-3-yl)pyruvate [Term] id: CHEBI:29751 name: (-)-quinate alt_id: CHEBI:15000 alt_id: CHEBI:26489 def: "A quinate that has formula C7H11O6." [] synonym: "(-)-quinate" EXACT [IUBMB:] synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1/fC7H11O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAWZDTNXLSGCEK-YMDKEPDEDN" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Quinate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00296 "KEGG COMPOUND" is_a: CHEBI:26490 ! quinate relationship: is_conjugate_base_of CHEBI:17521 ! (-)-quinic acid [Term] id: CHEBI:29752 name: arsenide(3-) def: "A monoatomic arsenic that has formula As." [] synonym: "[As-3]" RELATED SMILES [ChEBI:] synonym: "arsanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenide" RELATED [IUPAC:] synonym: "arsenide(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "As(3-)" RELATED [IUPAC:] synonym: "InChI=1/As/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PVBJMPGOALGYQS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Gmelin:40562 "Gmelin Registry Number" is_a: CHEBI:35827 ! monoatomic arsenic [Term] id: CHEBI:29753 name: arsonite(2-) def: "An arsenic oxoanion that has formula AsHO2." [] synonym: "[AsHO2](2-)" RELATED [IUPAC:] synonym: "[H][As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "arsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "AsHO2" RELATED FORMULA [ChEBI:] synonym: "hydridodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsHO2/c2-1-3/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPBCULOORJNCSW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 ! arsenic oxoanion relationship: is_conjugate_base_of CHEBI:33410 ! arsonite(1-) [Term] id: CHEBI:29754 name: arsonate def: "An arsenic oxoanion that has formula HAsO3." [] synonym: "[AsHO3](2-)" RELATED [IUPAC:] synonym: "[H][As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO3" RELATED FORMULA [ChEBI:] synonym: "hydridotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-2/fAsHO3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUSBFZWLPXDYIC-FQARUWAXCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 ! arsenic oxoanion [Term] id: CHEBI:29755 name: arsanide def: "An arsenic hydride that has formula AsH2." [] synonym: "[AsH2](-)" RELATED [IUPAC:] synonym: "[H][As-][H]" RELATED SMILES [ChEBI:] synonym: "arsanide" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "dihydridoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DRQOYSLXOZXEBV-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Gmelin:217243 "Gmelin Registry Number" is_a: CHEBI:35822 ! arsenic hydride relationship: is_conjugate_base_of CHEBI:47217 ! arsane [Term] id: CHEBI:29757 name: arsanylium def: "An arsenic hydride that has formula AsH2." [] synonym: "[AsH2](+)" RELATED [IUPAC:] synonym: "[H][As+][H]" RELATED SMILES [ChEBI:] synonym: "arsanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "dihydridoarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZSKDKRFCIVHU-UHFFFAOYAC" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:29759 name: arsanyl group synonym: "-AsH2" RELATED [IUPAC:] synonym: "arsanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:47217 ! arsane [Term] id: CHEBI:29760 name: arsanediide def: "An arsenic hydride that has formula HAs." [] synonym: "[As--][H]" RELATED SMILES [ChEBI:] synonym: "[AsH](2-)" RELATED [IUPAC:] synonym: "arsanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] synonym: "hydridoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UOWHSMYNIXWQIN-UHFFFAOYAV" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:29763 name: arsanediyl group synonym: ">AsH" RELATED [IUPAC:] synonym: "arsanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:47217 ! arsane [Term] id: CHEBI:29764 name: arsanylidene group synonym: "=AsH" RELATED [IUPAC:] synonym: "arsanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:47217 ! arsane [Term] id: CHEBI:29765 name: arsanebis(ylium) synonym: "[As++][H]" RELATED SMILES [ChEBI:] synonym: "[AsH](2+)" RELATED [IUPAC:] synonym: "arsanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] synonym: "hydridoarsenic(2+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:29766 name: arsanetriyl group synonym: ">As-" RELATED [IUPAC:] synonym: "arsanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:47217 ! arsane [Term] id: CHEBI:29767 name: aminoxyl def: "The parent compound of the aminoxyl group of radicals." [] synonym: "[H]N([H])[O]" RELATED SMILES [ChEBI:] synonym: "aminooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoxyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridooxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "H2NO(.)" RELATED [IUPAC:] synonym: "InChI=1/H2NO/c1-2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YLFIGGHWWPSIEG-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "nitroxide" RELATED [ChEBI:] synonym: "nitroxyl radical" RELATED [ChEBI:] xref: CiteXplore:7076676 "PubMed citation" xref: Gmelin:475 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29768 name: hydroxyazanyl def: "An inorganic radical that has formula H2NO." [] synonym: "[H][N]O[H]" RELATED SMILES [ChEBI:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "HONH(.)" RELATED [IUPAC:] synonym: "hydridohydroxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2NO/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMZRZHBDYRHGII-UHFFFAOYAL" RELATED InChIKey [ChEBI:] is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:29769 name: hydroxyamino group synonym: "-NH(OH)" RELATED [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "hydroxyamino" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyazanyl" RELATED [IUPAC:] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group relationship: is_substituent_group_from CHEBI:15429 ! hydroxylamine [Term] id: CHEBI:29770 name: aminooxy group synonym: "-O-NH2" RELATED [IUPAC:] synonym: "aminooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoxy" RELATED [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group relationship: is_substituent_group_from CHEBI:15429 ! hydroxylamine [Term] id: CHEBI:29771 name: azinoyl group synonym: "-NH2(O)" RELATED [IUPAC:] synonym: "azinoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(5)-azanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:37766 ! azinic acid [Term] id: CHEBI:29772 name: hydroxyazanide synonym: "[HONH](-)" RELATED [IUPAC:] synonym: "[NH-]O" RELATED SMILES [ChEBI:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "hydridohydroxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2NO/c1-2/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHQRPERTLOUCMP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Gmelin:1241774 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:29337 ! azanide relationship: is_conjugate_base_of CHEBI:15429 ! hydroxylamine [Term] id: CHEBI:29773 name: aminooxidanide def: "A nitrogen oxoanion that has formula H2NO." [] synonym: "[H2NO](-)" RELATED [IUPAC:] synonym: "[H]N([H])[O-]" RELATED SMILES [ChEBI:] synonym: "aminooxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "azanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2NO/c1-2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXKINMCYCKHYFR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] is_a: CHEBI:33458 ! nitrogen oxoanion relationship: is_conjugate_base_of CHEBI:15429 ! hydroxylamine [Term] id: CHEBI:29774 name: selanylium def: "A selenium hydride that has formula HSe." [] synonym: "[Se+][H]" RELATED SMILES [ChEBI:] synonym: "HSe" RELATED FORMULA [ChEBI:] synonym: "HSe(+)" RELATED [IUPAC:] synonym: "hydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HSe/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVYQWKJDVCSMKZ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "selanylium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:277536 "Gmelin Registry Number" is_a: CHEBI:36903 ! selenium hydride [Term] id: CHEBI:29775 name: selenol group synonym: "-SeH" RELATED [IUPAC:] synonym: "HSe" RELATED FORMULA [ChEBI:] synonym: "selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16503 ! selane [Term] id: CHEBI:297751 name: 2-(3-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide alt_id: CHEBI:40722 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:29776 name: carbidoselanidonitrogen def: "A hydracid that has formula CHNSe." [] synonym: "[NC(SeH)]" RELATED [IUPAC:] synonym: "[SeH][N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "carbidoselanidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "HSeNC" RELATED [IUPAC:] synonym: "InChI=1/CHNSe/c1-2-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQFPAPVGYYWOMX-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "lambda(2)-methylideneselenohydroxylamine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:29446 ! carbidoselenidonitrate(1-) relationship: is_tautomer_of CHEBI:29777 ! (methylidyneammoniumyl)selanide [Term] id: CHEBI:29777 name: (methylidyneammoniumyl)selanide def: "A nitrile selenide that has formula CHNSe." [] synonym: "(methylidyneammoniumyl)selanide" EXACT IUPAC_NAME [IUPAC:] synonym: "[CH(NSe)]" RELATED [IUPAC:] synonym: "[Se]=N#C" RELATED SMILES [ChEBI:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "HCNSe" RELATED [IUPAC:] synonym: "hydrido(selanatonitrato-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHNSe/c1-2-3/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NAEXGKUESVJYCL-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "methylidyneazane selenide" RELATED [ChEBI:] xref: Beilstein:7985835 "Beilstein Registry Number" is_a: CHEBI:33405 ! hydracid is_a: CHEBI:47840 ! nitrile selenide relationship: is_conjugate_acid_of CHEBI:29446 ! carbidoselenidonitrate(1-) relationship: is_tautomer_of CHEBI:29776 ! carbidoselanidonitrogen [Term] id: CHEBI:29778 name: selenocyanic acid def: "A hydracid that has formula CHNSe." [] synonym: "[CN(SeH)]" RELATED [IUPAC:] synonym: "[SeH]C#N" RELATED SMILES [ChEBI:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "HSeCN" RELATED [IUPAC:] synonym: "InChI=1/CHNSe/c2-1-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDYSYOERSZTHZ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "nitridoselanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "Selencyansaeure" RELATED [ChEBI:] synonym: "selenocyanic acid" EXACT [IUPAC:] synonym: "Selenzyansaeure" RELATED [ChEBI:] xref: Beilstein:1732481 "Beilstein Registry Number" xref: ChemIDplus:13103-11-2 "CAS Registry Number" xref: Gmelin:164035 "Gmelin Registry Number" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:29445 ! selenocyanate relationship: is_tautomer_of CHEBI:29779 ! isoselenocyanic acid [Term] id: CHEBI:29779 name: isoselenocyanic acid def: "A hydracid that has formula CHNSe." [] synonym: "[C(NH)Se]" RELATED [IUPAC:] synonym: "azanediidoselenidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "HNCSe" RELATED [IUPAC:] synonym: "InChI=1/CHNSe/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=BITXABIVVURDNX-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "isoselenocyanic acid" EXACT [IUPAC:] synonym: "N=C=[Se]" RELATED SMILES [ChEBI:] xref: Beilstein:1900392 "Beilstein Registry Number" xref: Gmelin:239608 "Gmelin Registry Number" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:29445 ! selenocyanate relationship: is_tautomer_of CHEBI:29778 ! selenocyanic acid [Term] id: CHEBI:29780 name: isochorismate(2-) def: "A dicarboxylate that has formula C10H8O6." [] synonym: "(5S,6S)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1/fC10H8O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NTGWPRCCOQCMGE-LHPRKJFRDJ" RELATED InChIKey [ChEBI:] synonym: "Isochorismate" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:8334070 "Beilstein Registry Number" xref: KEGG COMPOUND:C00885 "KEGG COMPOUND" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:17582 ! isochorismic acid [Term] id: CHEBI:29785 name: nitro group synonym: "-NO2" RELATED [IUPAC:] synonym: "nitro" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group [Term] id: CHEBI:29786 name: nitrosooxy group synonym: "-ONO" RELATED [IUPAC:] synonym: "nitrosooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group relationship: is_substituent_group_from CHEBI:25567 ! nitrous acid [Term] id: CHEBI:29788 name: (dioxido)oxidocarbonate(.1-) def: "A carbon oxoanion that has formula CO3." [] synonym: "(dioxido)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]O[C]=O" RELATED SMILES [ChEBI:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CHO3/c2-1-4-3/h3H/p-1/fCO3/h3h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHWFRYSQGPDFR-GRYULQCMCF" RELATED InChIKey [ChEBI:] synonym: "OCOO(.-)" RELATED [IUPAC:] synonym: "oxidoperoxidocarbonate(.1-)" RELATED [IUPAC:] is_a: CHEBI:35604 ! carbon oxoanion is_a: CHEBI:36877 ! organic radical anion relationship: is_conjugate_base_of CHEBI:29790 ! (hydridodioxido)oxidocarbon(.) [Term] id: CHEBI:29789 name: hydroxidodioxidocarbon(.) def: "A carbon oxoacid that has formula CHO3." [] synonym: "(HOCO2)(.)" RELATED [ChEBI:] synonym: "[H]OC([O])=O" RELATED SMILES [ChEBI:] synonym: "CHO3" RELATED FORMULA [ChEBI:] synonym: "HOCO2(.)" RELATED [IUPAC:] synonym: "hydroxidodioxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHO3/c2-1(3)4/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHUXMBYIONRQQX-QEZKKOIZCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:35605 ! carbon oxoacid relationship: is_conjugate_acid_of CHEBI:29376 ! trioxidocarbonate(.1-) [Term] id: CHEBI:2979 name: 5,6,7-trihydroxyflavone alt_id: CHEBI:103665 def: "A trihydroxyflavone that has formula C15H10O5." [] synonym: "5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7-Trihydroxyflavone" EXACT [KEGG COMPOUND:] synonym: "Baicalein" RELATED [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXNFHKRTJBSTCS-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:272683 "Beilstein Registry Number" xref: ChemIDplus:491-67-8 "CAS Registry Number" xref: KEGG COMPOUND:491-67-8 "CAS Registry Number" xref: KEGG COMPOUND:C10023 "KEGG COMPOUND" is_a: CHEBI:27116 ! trihydroxyflavone [Term] id: CHEBI:29790 name: (hydridodioxido)oxidocarbon(.) def: "A carbon oxoacid that has formula CHO3." [] synonym: "(dioxidanido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(hydridodioxido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]OO[C]=O" RELATED SMILES [ChEBI:] synonym: "CHO3" RELATED FORMULA [ChEBI:] synonym: "HOOCO(.)" RELATED [ChEBI:] synonym: "InChI=1/CHO3/c2-1-4-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHWFRYSQGPDFR-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "OCOOH(.)" RELATED [IUPAC:] is_a: CHEBI:35605 ! carbon oxoacid relationship: is_conjugate_acid_of CHEBI:29788 ! (dioxido)oxidocarbonate(.1-) [Term] id: CHEBI:29791 name: trioxidanyl group synonym: "-OOOH" RELATED [IUPAC:] synonym: "HO3" RELATED FORMULA [ChEBI:] synonym: "trioxidanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:46736 ! trioxidane [Term] id: CHEBI:29792 name: hydroperoxy group synonym: "-OOH" RELATED [IUPAC:] synonym: "dioxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2" RELATED FORMULA [ChEBI:] synonym: "hydroperoxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:29793 name: hydridodioxygen(1+) def: "An oxygen hydride that has formula HO2." [] synonym: "[H][O+]=O" RELATED SMILES [ChEBI:] synonym: "[HO2](+)" RELATED [ChEBI:] synonym: "dioxidenium" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2" RELATED FORMULA [ChEBI:] synonym: "HO2(+)" RELATED [IUPAC:] synonym: "HOO(+)" RELATED [ChEBI:] synonym: "hydridodioxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/O2/c1-2/p+1/fHO2/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYMOFIZGZYHOMD-UOHQXBPWCQ" RELATED InChIKey [ChEBI:] xref: Gmelin:508 "Gmelin Registry Number" is_a: CHEBI:33693 ! oxygen hydride relationship: is_conjugate_acid_of CHEBI:15379 ! dioxygen [Term] id: CHEBI:29794 name: nitrooxy group synonym: "-O-NO2" RELATED [IUPAC:] synonym: "-ONO2" RELATED [IUPAC:] synonym: "nitrooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "O2N-O-" RELATED [IUPAC:] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group relationship: is_substituent_group_from CHEBI:48107 ! nitric acid [Term] id: CHEBI:29795 name: trioxidonitrate(.2-) def: "An inorganic radical anion that has formula NO3." [] synonym: "[NO3](.2-)" RELATED [ChEBI:] synonym: "[O]N([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO3/c2-1(3)4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PECLLBJJEJZJSM-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "NO3(.2-)" RELATED [IUPAC:] synonym: "trioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29796 name: oxidodinitrate(.1-) def: "An inorganic radical anion that has formula N2O." [] synonym: "[N-]=[N]=O" RELATED SMILES [ChEBI:] synonym: "[N2O](.-)" RELATED [ChEBI:] synonym: "InChI=1/N2O/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLBWPJGNGYHCQO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N2O" RELATED FORMULA [ChEBI:] synonym: "N2O(.-)" RELATED [IUPAC:] synonym: "oxidodinitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29797 name: dioxohydrazine def: "A nitrogen oxide that has formula N2O2." [] synonym: "bis(oxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxohydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N2O2/c3-1-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=AZLYZRGJCVQKKK-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "O=NN=O" RELATED SMILES [ChEBI:] synonym: "ONNO" RELATED [IUPAC:] xref: Gmelin:1035 "Gmelin Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29798 name: bis(oxidonitrate)(N--N)(.1-) def: "A nitrogen oxide that has formula N2O2." [] synonym: "(NO)2(.-)" RELATED [IUPAC:] synonym: "[O-][N]N=O" RELATED SMILES [ChEBI:] synonym: "bis(oxidonitrate)(N--N)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HN2O2/c3-1-2-4/h(H,1,4)/p-1/fN2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFYHTGJRIKYNIP-RCEFZSIYCL" RELATED InChIKey [ChEBI:] synonym: "N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35196 ! nitrogen oxide is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29799 name: dinitrogen trioxide def: "A nitrogen oxide that has formula N2O3." [] synonym: "Dinitrogen trioxide" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/N2O3/c3-1-2(4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=LZDSILRDTDCIQT-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "O2NNO" RELATED [IUPAC:] synonym: "O=NN(=O)=O" RELATED SMILES [ChEBI:] synonym: "trioxido-1kappa(2)O,2kappaO-dinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:10544-73-7 "CAS Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:2980 name: 5,6,7-trimethoxyflavone alt_id: CHEBI:405257 def: "A trimethoxyflavone that has formula C18H16O5." [] synonym: "5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Baicalein 5,6,7-trimethyl ether" RELATED [KEGG COMPOUND:] synonym: "C18H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJNJAUYFFFOFBW-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:300583 "Beilstein Registry Number" xref: KEGG COMPOUND:973-67-1 "CAS Registry Number" xref: KEGG COMPOUND:C10024 "KEGG COMPOUND" is_a: CHEBI:27124 ! trimethoxyflavone [Term] id: CHEBI:29800 name: mu-oxidobis(oxidonitrogen) def: "A nitrogen oxide that has formula N2O3." [] synonym: "dinitrosooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N2O3/c3-1-5-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SEOYNUHKXVGWFU-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "mu-oxidobis(oxidonitrogen)" EXACT [ChEBI:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "O=N-O-N=O" RELATED [NIST Chemistry WebBook:] synonym: "O=NON=O" RELATED SMILES [ChEBI:] synonym: "ONONO" RELATED [IUPAC:] xref: NIST Chemistry WebBook:122413-35-8 "CAS Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29801 name: trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-) def: "A nitrogen oxide that has formula N2O3." [] synonym: "[O-]N([O-])N=O" RELATED SMILES [ChEBI:] synonym: "[O2NNO](2-)" RELATED [IUPAC:] synonym: "InChI=1/N2O3/c3-1-2(4)5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NDJGQNJPALSQEN-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "N2O3(2-)" RELATED [IUPAC:] synonym: "trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29802 name: dinitrogen pentaoxide def: "A nitrogen oxide that has formula N2O5." [] synonym: "dinitrogen pentaoxide" EXACT [IUPAC:] synonym: "dinitrogen pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "dinitrooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "Distickstoffpentoxid" RELATED [ChEBI:] synonym: "InChI=1/N2O5/c3-1(4)7-2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWWCURLKEXEFQT-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(dioxidonitrogen)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O5" RELATED FORMULA [ChEBI:] synonym: "O2NONO2" RELATED [IUPAC:] synonym: "O=N(=O)ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "Salpetersaeureanhydrid" RELATED [ChEBI:] xref: ChemIDplus:10102-03-1 "CAS Registry Number" xref: Gmelin:2466 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10102-03-1 "CAS Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29803 name: dinitrogen tetraoxide def: "A nitrogen oxide that has formula N2O4." [] synonym: "[N(NO2)O2]" RELATED [MolBase:] synonym: "bis(dioxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "dinitrogen tetroxide" RELATED [NIST Chemistry WebBook:] synonym: "Distickstofftetroxid" RELATED [ChEBI:] synonym: "InChI=1/N2O4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPZPJSADLPSON-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N2O4" RELATED FORMULA [ChEBI:] synonym: "nitrogen tetroxide" RELATED [ChemIDplus:] synonym: "O2NNO2" RELATED [IUPAC:] synonym: "O=N(=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:10544-72-6 "CAS Registry Number" xref: Gmelin:2249 "Gmelin Registry Number" xref: MolBase:940 "MolBase" xref: NIST Chemistry WebBook:10544-72-6 "CAS Registry Number" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29804 name: 1,2-dinitrosodioxidane def: "A nitrogen oxide that has formula N2O4." [] synonym: "1,2-dinitrosodioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diazy-1,3,4,6-tetraoxy[6]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(nitrosyl-kappaN-oxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N2O4/c3-1-5-6-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XTVRPSBYSGATQQ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N2O4" RELATED FORMULA [ChEBI:] synonym: "O=NOON=O" RELATED SMILES [ChEBI:] synonym: "ONOONO" RELATED [IUPAC:] is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:29805 name: glycolate alt_id: CHEBI:14348 alt_id: CHEBI:24388 def: "A hydroxy monocarboxylic acid anion that has formula C2H3O3." [] synonym: "C2H3O3" RELATED FORMULA [ChEBI:] synonym: "hydroxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1/fC2H3O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMRFAOFKBGASW-JQPLSFRQCG" RELATED InChIKey [ChEBI:] synonym: "OCC([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0008 "UM-BBD compID" xref: ChEBI:C00160 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:17497 ! glycolic acid [Term] id: CHEBI:29806 name: fumarate(2-) alt_id: CHEBI:14284 alt_id: CHEBI:24122 alt_id: CHEBI:42511 alt_id: CHEBI:606592 def: "A butenedioate that has formula C4H2O4." [] synonym: "(2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butenedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "[O-]C(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "FUMARATE" RELATED [PDBeChem:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+/fC4H2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-QLOODECJDG" RELATED InChIKey [ChEBI:] xref: Beilstein:1861276 "Beilstein Registry Number" xref: ChEBI:C00122 "KEGG COMPOUND" xref: ChEBI:c0111 "UM-BBD compID" xref: ChemIDplus:142-42-7 "CAS Registry Number" xref: Gmelin:325288 "Gmelin Registry Number" xref: PDBeChem:FMR "PDBeChem" is_a: CHEBI:36180 ! butenedioate relationship: is_conjugate_base_of CHEBI:37154 ! fumarate(1-) [Term] id: CHEBI:298062 name: 1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide alt_id: CHEBI:45540 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:29807 name: glycyrrhizinate(3-) alt_id: CHEBI:14367 alt_id: CHEBI:24419 def: "A tricarboxylate that has formula C42H59O16." [] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C42H59O16" RELATED FORMULA [ChEBI:] synonym: "glycyrrhizin" RELATED [ChEBI:] synonym: "Glycyrrhizinate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1/fC42H59O16/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LPLVUJXQOOQHMX-ZWDHNONUDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02284 "KEGG COMPOUND" is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:15939 ! glycyrrhizinic acid [Term] id: CHEBI:29808 name: nitridooxidocarbon(.) def: "An organic radical that has formula CNO." [] synonym: "[O]C#N" RELATED SMILES [ChEBI:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "cyanato" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CNO/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKKDKUMUWRTAIA-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "isocyanato radical" RELATED [NIST Chemistry WebBook:] synonym: "NCO radical" RELATED [NIST Chemistry WebBook:] synonym: "nitridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "OCN(.)" RELATED [IUPAC:] xref: Beilstein:1698449 "Beilstein Registry Number" xref: Beilstein:1901015 "Beilstein Registry Number" xref: Gmelin:826 "Gmelin Registry Number" xref: NIST Chemistry WebBook:22400-26-6 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical [Term] id: CHEBI:29809 name: cyanato group synonym: "-OCN" RELATED [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "cyanato" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33456 ! organoheteryl group [Term] id: CHEBI:2981 name: baicalin alt_id: CHEBI:544917 alt_id: CHEBI:545830 alt_id: CHEBI:563071 alt_id: CHEBI:563691 alt_id: CHEBI:565405 alt_id: CHEBI:565836 alt_id: CHEBI:586581 alt_id: CHEBI:589115 alt_id: CHEBI:612132 synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-D-glucuronic acid-5,6-dihydroxyflavone" RELATED [ChemIDplus:] synonym: "Baicalein 7-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Baicalin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKIIZLYTISPENI-LAONJVSMDB" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:70480 "Beilstein Registry Number" xref: ChemIDplus:21967-41-9 "CAS Registry Number" xref: KEGG COMPOUND:21967-41-9 "CAS Registry Number" xref: KEGG COMPOUND:C10025 "KEGG COMPOUND" is_a: CHEBI:24302 ! glucosiduronic acid is_a: CHEBI:38686 ! dihydroxyflavone is_a: CHEBI:50018 ! glycosyloxyflavone [Term] id: CHEBI:29810 name: isocyanato group synonym: "-NCO" RELATED [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "isocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "OCN-" RELATED [IUPAC:] is_a: CHEBI:36823 ! pseudohalo group relationship: is_substituent_group_from CHEBI:29202 ! isocyanic acid [Term] id: CHEBI:29811 name: fulminate def: "A pseudohalide anion that has formula CNO." [] synonym: "[N(C)O](-)" RELATED [ChEBI:] synonym: "carbidooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "CNO(-)" RELATED [ChEBI:] synonym: "fulminate" EXACT [IUPAC:] synonym: "InChI=1/CNO/c1-2-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=USXDFAGDIOXNML-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "O=N#[C-]" RELATED SMILES [ChEBI:] synonym: "ONC(-)" RELATED [IUPAC:] xref: Gmelin:239442 "Gmelin Registry Number" is_a: CHEBI:36828 ! pseudohalide anion relationship: is_conjugate_base_of CHEBI:29813 ! fulminic acid relationship: is_conjugate_base_of CHEBI:29814 ! isofulminic acid [Term] id: CHEBI:29812 name: nitridooxidocarbonate(.2-) def: "An organic radical anion that has formula CNO." [] synonym: "[O-][C]=[N-]" RELATED SMILES [ChEBI:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CHNO/c2-1-3/h(H-,2,3)/q-1/p-1/fCNO/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCCOBOKTXPSDN-NUOFUBRWCE" RELATED InChIKey [ChEBI:] synonym: "nitridooxidocarbonate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "OCN(.2-)" RELATED [IUPAC:] is_a: CHEBI:36877 ! organic radical anion relationship: is_conjugate_base_of CHEBI:29818 ! hydroxidonitridocarbonate(.1-) [Term] id: CHEBI:29813 name: fulminic acid alt_id: CHEBI:407999 def: "A nitrile oxide that has formula CHNO." [] synonym: "(methylidyneammoniumyl)oxidanide" RELATED [IUPAC:] synonym: "[C(H)NO]" RELATED [IUPAC:] synonym: "[CH(NO)]" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "formonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "formonitrile-N-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "fulminic acid" EXACT [NIST Chemistry WebBook:] synonym: "H-C#NO" RELATED [IUPAC:] synonym: "HCNO" RELATED [IUPAC:] synonym: "hydrido(nitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrido(oxidonitrato-N)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen cyanide N-oxide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CHNO/c1-2-3/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXKUODQYLDZXDL-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Knallsaeure" RELATED [ChEBI:] synonym: "methylidyne(oxo)-lambda(5)-azane" RELATED [IUPAC:] synonym: "O=N#C" RELATED SMILES [ChEBI:] xref: Beilstein:1071209 "Beilstein Registry Number" xref: Gmelin:772 "Gmelin Registry Number" xref: NIST Chemistry WebBook:506-85-4 "CAS Registry Number" xref: NIST Chemistry WebBook:51060-05-0 "CAS Registry Number" is_a: CHEBI:33405 ! hydracid is_a: CHEBI:47838 ! nitrile oxide relationship: is_conjugate_acid_of CHEBI:29811 ! fulminate [Term] id: CHEBI:298130 name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide alt_id: CHEBI:45603 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:29814 name: isofulminic acid def: "A pseudohalogen oxoacid that has formula CHNO." [] synonym: "[N(C)OH]" RELATED [IUPAC:] synonym: "carbidohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "CNOH" RELATED [ChEBI:] synonym: "HONC" RELATED [IUPAC:] synonym: "InChI=1/CHNO/c1-2-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTXBWGUYZNKPMG-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Isoknallsaeure" RELATED [ChEBI:] synonym: "lambda(2)-methylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O[N+]#[C-]" RELATED SMILES [ChEBI:] xref: Gmelin:49027 "Gmelin Registry Number" is_a: CHEBI:23423 ! pseudohalogen oxoacid relationship: is_conjugate_acid_of CHEBI:29811 ! fulminate [Term] id: CHEBI:29815 name: carbonimidoyl group synonym: ">C=NH" RELATED [IUPAC:] synonym: "carbonimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CHN" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 ! organodiyl group [Term] id: CHEBI:29816 name: iminomethylidene group synonym: "=C=NH" RELATED [IUPAC:] synonym: "carbonimidoylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CHN" RELATED FORMULA [ChEBI:] synonym: "iminomethylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:38220 ! methanimine [Term] id: CHEBI:29817 name: (hydridonitrato)oxidocarbonate(.1-) def: "An organic radical anion that has formula CHNO." [] synonym: "(hydridonitrato)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][C]=N" RELATED SMILES [ChEBI:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "HNCO(.-)" RELATED [IUPAC:] synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/p-1/fCHNO/h2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFDJZZADQONDE-UUYZIUAKCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 ! organic radical anion [Term] id: CHEBI:29818 name: hydroxidonitridocarbonate(.1-) def: "An organic radical anion that has formula CHNO." [] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "HOCN(.-)" RELATED [IUPAC:] synonym: "hydroxidonitridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHNO/c2-1-3/h(H-,2,3)/q-1/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCCOBOKTXPSDN-TULZNQERCZ" RELATED InChIKey [ChEBI:] synonym: "O[C]=[N-]" RELATED SMILES [ChEBI:] is_a: CHEBI:36877 ! organic radical anion relationship: is_conjugate_acid_of CHEBI:29812 ! nitridooxidocarbonate(.2-) [Term] id: CHEBI:29819 name: oxalonitrile(.1-) def: "An organic radical anion that has formula C2N2." [] synonym: "(CN)2(.-)" RELATED [IUPAC:] synonym: "[N-]=[C]C#N" RELATED SMILES [ChEBI:] synonym: "bis(nitridocarbonate)(C--C)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2N2/c3-1-2-4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SELGXVYREWFBRA-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "NCCN(.-)" RELATED [IUPAC:] xref: Beilstein:1852928 "Beilstein Registry Number" is_a: CHEBI:36877 ! organic radical anion [Term] id: CHEBI:29820 name: dioxidosulfate(.1-) def: "A sulfur oxide that has formula O2S." [] synonym: "[O]S[O-]" RELATED SMILES [ChEBI:] synonym: "[SO2](.-)" RELATED [ChEBI:] synonym: "dioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO2S/c1-3-2/h1H/p-1/fO2S/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUHZFSGSXMPIE-CETSPCTDCH" RELATED InChIKey [ChEBI:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "SO2(.-)" RELATED [IUPAC:] xref: Gmelin:25462 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12143-17-8 "CAS Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:29408 ! hydroxidooxidosulfur(.) [Term] id: CHEBI:29821 name: dioxidosulfate(2-) def: "A sulfur oxide that has formula O2S." [] synonym: "[O-]S[O-]" RELATED SMILES [ChEBI:] synonym: "[SO2](2-)" RELATED [ChEBI:] synonym: "dioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S/c1-3-2/h1-2H/p-2/fO2S/h1-2h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HRKQOINLCJTGBK-NNJIJXFACO" RELATED InChIKey [ChEBI:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "SO2(2-)" RELATED [IUPAC:] synonym: "sulfanediolate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:164037 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:33538 ! hydroxidooxidosulfate(1-) [Term] id: CHEBI:29822 name: sulfinyl group synonym: ">SO" RELATED [IUPAC:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thionyl" RELATED [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:29823 name: oxidosulfur(.1+) def: "A sulfur oxide that has formula OS." [] synonym: "InChI=1/OS/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYYOEZLVUNBAAF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "O=[S+]" RELATED SMILES [ChEBI:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "oxidosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO(.+)" RELATED [IUPAC:] xref: Gmelin:667 "Gmelin Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:29824 name: oxidosulfate(.1-) def: "A sulfur oxide that has formula OS." [] synonym: "[O][S-]" RELATED SMILES [ChEBI:] synonym: "[SO](.-)" RELATED [ChEBI:] synonym: "InChI=1/HOS/c1-2/h2H/p-1/fOS/h2h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKIBMZIMKMUBPA-WVZJTQFKCG" RELATED InChIKey [ChEBI:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "oxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "SO(.-)" RELATED [IUPAC:] xref: Gmelin:430198 "Gmelin Registry Number" is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:29825 name: sulfonyl group synonym: ">SO2" RELATED [IUPAC:] synonym: "dioxido-lambda(6)-sulfanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxo-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuryl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51100 ! sulfonyl groups relationship: is_substituent_group_from CHEBI:26836 ! sulfuric acid [Term] id: CHEBI:29826 name: disulfanediyl group synonym: "-SS-" RELATED [IUPAC:] synonym: "disulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dithio" RELATED [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:33114 ! disulfane [Term] id: CHEBI:29827 name: sulfinothioyl group synonym: ">S=S" RELATED [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "sulfanylidene-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinothioyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:50152 ! sulfurothionous O,O-acid [Term] id: CHEBI:29828 name: sulfonothioyl group synonym: ">S(=O)(=S)" RELATED [IUPAC:] synonym: "OS2" RELATED FORMULA [ChEBI:] synonym: "oxosulfanylidene-lambda(6)-sulfanediyl" RELATED [ChEBI:] synonym: "sulfonothioyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29279 ! sulfurothioic O-acid [Term] id: CHEBI:29829 name: sulfinimidoyl group synonym: ">S(=NH)" RELATED [IUPAC:] synonym: "HNS" RELATED FORMULA [ChEBI:] synonym: "imino-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinimidoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:29830 name: sulfanediyl group synonym: "-S-" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfenyl" RELATED [ChEBI:] synonym: "thio" RELATED [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:16136 ! hydrogen sulfide [Term] id: CHEBI:29831 name: sulfido group synonym: "-S(-)" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfido" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29919 ! hydrosulfide [Term] id: CHEBI:29832 name: sulfur(1+) def: "A monoatomic sulfur that has formula S." [] synonym: "[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKARKLBRYYSBBM-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "S(+)" RELATED [IUPAC:] synonym: "Sulfur cation" RELATED [NIST Chemistry WebBook:] synonym: "sulfur(1+)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:14701-12-3 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33411 ! monoatomic sulfur [Term] id: CHEBI:29833 name: thioxo group synonym: "=S" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "thioxo" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16136 ! hydrogen sulfide [Term] id: CHEBI:29834 name: trisulfanediyl group synonym: "-SSS-" RELATED [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "trisulfanediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:50365 ! trisulfane [Term] id: CHEBI:29835 name: sulfonodithioyl group synonym: ">S(=S)2" RELATED [IUPAC:] synonym: "bis(sulfanylidene)-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dithiosulfonyl" RELATED [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "sulfonodithioyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:50494 ! sulfurodithioic O,O-acid [Term] id: CHEBI:29836 name: tetrasulfanediyl group synonym: "-SSSS-" RELATED [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "tetrasulfanediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:50364 ! tetrasulfane [Term] id: CHEBI:29837 name: sulfonylbis(oxy) group synonym: "-O-S(O)2-O-" RELATED [IUPAC:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "sulfonylbis(oxy)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:26836 ! sulfuric acid [Term] id: CHEBI:29838 name: disulfanidyl group synonym: "-SS(-)" RELATED [IUPAC:] synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30604 ! disulfanide [Term] id: CHEBI:29840 name: arsinic acid def: "An arsenic oxoacid that has formula H3AsO2." [] synonym: "[AsH2O(OH)]" RELATED [IUPAC:] synonym: "[H]O[As]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "arsinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "H3AsO2" RELATED FORMULA [ChEBI:] synonym: "HAsH2O2" RELATED [IUPAC:] synonym: "InChI=1/AsH3O2/c2-1-3/h1H2,(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJWWIRSVNSXUAC-QEZKKOIZCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:33407 ! arsenic oxoacid relationship: is_conjugate_acid_of CHEBI:29846 ! arsinate [Term] id: CHEBI:29841 name: trihydridoarsenic(.1+) def: "An arsenic hydride that has formula AsH3." [] synonym: "[AsH3](.+)" RELATED [ChEBI:] synonym: "[H][As+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "arsaniumyl" RELATED [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "AsH3(.+)" RELATED [IUPAC:] synonym: "AsH3+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/AsH3/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTKWZIUEGOOERX-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "trihydridoarsenic(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:600 "Gmelin Registry Number" xref: NIST Chemistry WebBook:127323-69-7 "CAS Registry Number" is_a: CHEBI:35822 ! arsenic hydride is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:29842 name: arsaniumyl group synonym: "-AsH3(+)" RELATED [IUPAC:] synonym: "arsaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30272 ! arsonium [Term] id: CHEBI:29843 name: trihydridoarsenate(.1-) def: "An arsenic hydride that has formula AsH3." [] synonym: "[AsH3](.-)" RELATED [ChEBI:] synonym: "[H][As-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "arsanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "AsH3(.-)" RELATED [IUPAC:] synonym: "InChI=1/AsH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUNREJYKCJVMNY-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "trihydridoarsenate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35822 ! arsenic hydride is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29844 name: arsinous acid def: "An arsenic oxoacid that has formula AsH3O." [] synonym: "[AsH2(OH)]" RELATED [IUPAC:] synonym: "[H]O[As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "arsinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3O" RELATED FORMULA [ChEBI:] synonym: "dihydridohydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsOH" RELATED [NIST Chemistry WebBook:] synonym: "HAsH2O" RELATED [IUPAC:] synonym: "InChI=1/AsH3O/c1-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIGZDYVFLDJHX-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Gmelin:719260 "Gmelin Registry Number" xref: NIST Chemistry WebBook:25400-21-9 "CAS Registry Number" is_a: CHEBI:33407 ! arsenic oxoacid relationship: is_conjugate_acid_of CHEBI:29845 ! arsinite [Term] id: CHEBI:29845 name: arsinite def: "An arsenic oxoanion that has formula H2AsO." [] synonym: "[AsH2O](-)" RELATED [ChEBI:] synonym: "[H][As]([H])[O-]" RELATED SMILES [ChEBI:] synonym: "arsinite" EXACT [IUPAC:] synonym: "AsH2O(-)" RELATED [IUPAC:] synonym: "dihydridooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/AsH2O/c1-2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNYIGSRRUOMGQG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 ! arsenic oxoanion relationship: is_conjugate_base_of CHEBI:29844 ! arsinous acid [Term] id: CHEBI:29846 name: arsinate def: "An arsenic oxoanion that has formula AsH2O2." [] synonym: "[AsH2(O)2](-)" RELATED [ChEBI:] synonym: "[H][As]([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "arsinate" EXACT [IUPAC:] synonym: "AsH2O2" RELATED FORMULA [ChEBI:] synonym: "AsH2O2(-)" RELATED [IUPAC:] synonym: "dihydridodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH3O2/c2-1-3/h1H2,(H,2,3)/p-1/fAsH2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJWWIRSVNSXUAC-YBGKDLFWCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 ! arsenic oxoanion relationship: is_conjugate_base_of CHEBI:29840 ! arsinic acid [Term] id: CHEBI:29847 name: arsonous acid def: "A member of the arsonous acids that has formula AsH3O2." [] synonym: "[AsH(OH)2]" RELATED [IUPAC:] synonym: "[H][As](O)O" RELATED SMILES [ChEBI:] synonym: "arsonous acid" EXACT [IUPAC:] synonym: "AsH3O2" RELATED FORMULA [ChEBI:] synonym: "H2AsHO2" RELATED [IUPAC:] synonym: "hydridodihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH3O2/c2-1-3/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=NRBZEAAIJMPAGL-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:50017 ! arsonous acids relationship: is_conjugate_acid_of CHEBI:33410 ! arsonite(1-) [Term] id: CHEBI:29848 name: arsonoyl group synonym: ">AsH(O)" RELATED [IUPAC:] synonym: "arsonoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(5)-arsanediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29850 ! arsonic acid [Term] id: CHEBI:29849 name: arsonoylidene group synonym: "=AsH(O)" RELATED [IUPAC:] synonym: "arsonoylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(5)-arsanylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:29850 name: arsonic acid def: "A member of the arsonic acids that has formula AsH3O3." [] synonym: "[AsHO(OH)2]" RELATED [IUPAC:] synonym: "[H][As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "arsonic acid" EXACT [IUPAC:] synonym: "AsH3O3" RELATED FORMULA [ChEBI:] synonym: "H2AsHO3" RELATED [IUPAC:] synonym: "hydridodihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=BUSBFZWLPXDYIC-IBIRENAJCF" RELATED InChIKey [ChEBI:] xref: Gmelin:2037439 "Gmelin Registry Number" is_a: CHEBI:50955 ! arsonic acids [Term] id: CHEBI:29851 name: phenylarsonic acid alt_id: CHEBI:411435 def: "An arsonic acid that has formula C6H7AsO3." [] synonym: "benzenearsonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H7AsO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVKZSFMYNWRPJX-DEPUQRHOCO" RELATED InChIKey [ChEBI:] synonym: "monophenylarsonic acid" RELATED [ChemIDplus:] synonym: "O[As](O)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "PhAsO(OH)2" RELATED [IUPAC:] synonym: "phenylarsonic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2935741 "Beilstein Registry Number" xref: ChemIDplus:98-05-5 "CAS Registry Number" xref: Gmelin:131185 "Gmelin Registry Number" xref: NIST Chemistry WebBook:98-05-5 "CAS Registry Number" is_a: CHEBI:22638 ! organoarsonic acid is_a: CHEBI:50955 ! arsonic acids [Term] id: CHEBI:29852 name: methylarsonic acid alt_id: CHEBI:25221 alt_id: CHEBI:6865 def: "An arsonic acid that has formula CH5AsO3." [] synonym: "C[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "CH5AsO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CH5AsO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPRTNMGCREIM-ICLDPWEWCI" RELATED InChIKey [ChEBI:] synonym: "MeAsO(OH)2" RELATED [IUPAC:] synonym: "methanearsonic acid" RELATED [ChemIDplus:] synonym: "Methylarsonic acid" EXACT [KEGG COMPOUND:] synonym: "methylarsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "monomethylarsonic acid" RELATED [ChemIDplus:] xref: ChemIDplus:124-58-3 "CAS Registry Number" xref: ChemIDplus:1739373 "Beilstein Registry Number" xref: Gmelin:1316748 "Gmelin Registry Number" xref: KEGG COMPOUND:124-58-3 "CAS Registry Number" xref: KEGG COMPOUND:C07294 "KEGG COMPOUND" is_a: CHEBI:22638 ! organoarsonic acid is_a: CHEBI:50955 ! arsonic acids relationship: is_conjugate_acid_of CHEBI:33409 ! methylarsonate(1-) [Term] id: CHEBI:29853 name: ethylidene group synonym: "=CHCH3" RELATED [IUPAC:] synonym: "C2H4" RELATED FORMULA [ChEBI:] synonym: "ethylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33333 ! alkylidene group relationship: is_substituent_group_from CHEBI:42266 ! ethane [Term] id: CHEBI:29854 name: ethenylidene group synonym: "=C=CH2" RELATED [IUPAC:] synonym: "C2H2" RELATED FORMULA [ChEBI:] synonym: "CH2=C=" RELATED [IUPAC:] synonym: "ethenylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "vinylidene" RELATED [IUPAC:] is_a: CHEBI:22321 ! alkenylidene group relationship: is_substituent_group_from CHEBI:18153 ! ethene [Term] id: CHEBI:29856 name: allenylidene group synonym: "=C=C=CH2" RELATED [IUPAC:] synonym: "allenylidene" RELATED [IUPAC:] synonym: "C3H2" RELATED FORMULA [ChEBI:] synonym: "propa-1,2-dienylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33473 ! hydrocarbylidene group relationship: is_substituent_group_from CHEBI:37601 ! allene [Term] id: CHEBI:29857 name: benzylidene group synonym: "=CHPh" RELATED [IUPAC:] synonym: "benzylidene" RELATED [IUPAC:] synonym: "C7H6" RELATED FORMULA [ChEBI:] synonym: "phenylmethylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33473 ! hydrocarbylidene group [Term] id: CHEBI:29858 name: isopropylidene group synonym: "(CH3)2C=" RELATED [IUPAC:] synonym: "=C(CH3)2" RELATED [ChEBI:] synonym: "=CMe2" RELATED [ChEBI:] synonym: "C3H6" RELATED FORMULA [ChEBI:] synonym: "isopropylidene" RELATED [IUPAC:] synonym: "propan-2-ylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33333 ! alkylidene group [Term] id: CHEBI:29861 name: perylene def: "An ortho- and peri-fused polycyclic arene that has formula C20H12." [] synonym: "alpha-perylene" RELATED [ChemIDplus:] synonym: "c1cc2cccc3c4cccc5cccc(c(c1)c23)c45" RELATED SMILES [ChEBI:] synonym: "C20H12" RELATED FORMULA [ChEBI:] synonym: "dibenz[de,kl]anthracene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSHWQDPOILHKBI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "peri-dinaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "perilene" RELATED [NIST Chemistry WebBook:] synonym: "Perylen" RELATED [ChEBI:] synonym: "perylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1911335 "Beilstein Registry Number" xref: ChemIDplus:198-55-0 "CAS Registry Number" xref: Gmelin:104944 "Gmelin Registry Number" xref: NIST Chemistry WebBook:198-55-0 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:29863 name: coronene def: "An ortho- and peri-fused polycyclic arene that has formula C24H12." [] synonym: "c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61" RELATED SMILES [ChEBI:] synonym: "C24H12" RELATED FORMULA [ChEBI:] synonym: "coronene" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabenzobenzene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VPUGDVKSAQVFFS-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:658468 "Beilstein Registry Number" xref: ChemIDplus:191-07-1 "CAS Registry Number" xref: Gmelin:286459 "Gmelin Registry Number" xref: NIST Chemistry WebBook:191-07-1 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:29864 name: mannitol alt_id: CHEBI:14574 alt_id: CHEBI:25163 synonym: "C6H14O6" RELATED FORMULA [ChEBI:] synonym: "mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "mannitol" EXACT [UniProt:] is_a: CHEBI:24583 ! hexitol [Term] id: CHEBI:29865 name: benzo[a]pyrene alt_id: CHEBI:143687 alt_id: CHEBI:22716 alt_id: CHEBI:3045 def: "An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings." [] synonym: "(B(a)P)" RELATED [ChEBI:] synonym: "3,4-Benzopyrene" RELATED [NIST Chemistry WebBook:] synonym: "3,4-Benzpyrene" RELATED [NIST Chemistry WebBook:] synonym: "3,4-BP" RELATED [NIST Chemistry WebBook:] synonym: "Benzo(a)pyrene" RELATED [ChemIDplus:] synonym: "Benzo[a]pyrene" EXACT [KEGG COMPOUND:] synonym: "benzo[def]chrysene" RELATED [ChEBI:] synonym: "benzo[pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzpyrene" RELATED [KEGG COMPOUND:] synonym: "BP" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34" RELATED SMILES [ChEBI:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMMWHPNWAFZXNH-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1911333 "Beilstein Registry Number" xref: ChemIDplus:50-32-8 "CAS Registry Number" xref: CiteXplore:7561049 "PubMed citation" xref: Gmelin:262573 "Gmelin Registry Number" xref: KEGG COMPOUND:50-32-8 "CAS Registry Number" xref: KEGG COMPOUND:C07535 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-32-8 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:29866 name: arsenite(3-) alt_id: CHEBI:13857 alt_id: CHEBI:2846 def: "An arsenite ion that has formula AsO3." [] synonym: "[AsO3](3-)" RELATED [IUPAC:] synonym: "[O-][As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "ARSENITE" RELATED [PDBeChem:] synonym: "arsenite" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenite" RELATED [KEGG COMPOUND:] synonym: "arsorite" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "AsO3(3-)" RELATED [IUPAC:] synonym: "InChI=1/AsO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWTFKEBRIAXSMO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "trioxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenate(III)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15502-74-6 "CAS Registry Number" xref: Gmelin:25868 "Gmelin Registry Number" xref: KEGG COMPOUND:15502-74-6 "CAS Registry Number" xref: KEGG COMPOUND:C06697 "KEGG COMPOUND" xref: PDBeChem:AST "PDBeChem" is_a: CHEBI:22633 ! arsenite ion relationship: is_conjugate_base_of CHEBI:29243 ! arsenite(2-) [Term] id: CHEBI:29871 name: bromosyl group synonym: "-BrO" RELATED [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "bromosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "OBr-" RELATED [IUPAC:] synonym: "oxo-lambda(3)-bromanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29247 ! bromous acid [Term] id: CHEBI:29872 name: bromooxy group synonym: "-OBr" RELATED [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "bromooxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29249 ! hypobromous acid [Term] id: CHEBI:29873 name: oxidobromine(1+) def: "A bromine oxide that has formula BrO." [] synonym: "[BrO](+)" RELATED [ChEBI:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "BrO(+)" RELATED [IUPAC:] synonym: "InChI=1/BrO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AONHAXGGZGXMAU-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=[Br+]" RELATED SMILES [ChEBI:] synonym: "oxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37764 ! bromine oxide [Term] id: CHEBI:29874 name: bromine dioxide def: "A bromine oxide that has formula BrO2." [] synonym: "(OBrO)(.)" RELATED [ChEBI:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "BrO2(.)" RELATED [IUPAC:] synonym: "bromine dioxide" EXACT [ChEBI:] synonym: "dioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SISAYUDTHCIGLM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O=[Br]=O" RELATED SMILES [ChEBI:] synonym: "OBrO" RELATED [NIST Chemistry WebBook:] xref: Gmelin:130383 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21255-83-4 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37764 ! bromine oxide [Term] id: CHEBI:29875 name: bromidodioxygen(.) def: "A bromine oxide that has formula BrO2." [] synonym: "(BrOO)(.)" RELATED [ChEBI:] synonym: "[O]OBr" RELATED SMILES [ChEBI:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "bromidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine peroxide" RELATED [IUPAC:] synonym: "bromine superoxide" RELATED [ChEBI:] synonym: "BrOO" RELATED [NIST Chemistry WebBook:] synonym: "BrOO(.)" RELATED [IUPAC:] synonym: "InChI=1/BrO2/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RVPMRNSNYCGGLE-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:67177-47-3 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37764 ! bromine oxide [Term] id: CHEBI:29876 name: oxidobromine(.) alt_id: CHEBI:29869 alt_id: CHEBI:29870 def: "A bromine oxide that has formula BrO." [] synonym: "[O]Br" RELATED SMILES [ChEBI:] synonym: "BrO" RELATED [ChEBI:] synonym: "BrO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "BrO(.)" RELATED [IUPAC:] synonym: "bromine monooxide" RELATED [IUPAC:] synonym: "bromine monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine oxide" RELATED [ChemIDplus:] synonym: "bromosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FMSOWMGJJIHFTQ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "oxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15656-19-6 "CAS Registry Number" xref: Gmelin:1037 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15656-19-6 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37764 ! bromine oxide [Term] id: CHEBI:29877 name: perchloryl group synonym: "-ClO3" RELATED [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "perchloryl" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29221 ! perchloric acid [Term] id: CHEBI:29878 name: chlorosyl group synonym: "-ClO" RELATED [IUPAC:] synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] synonym: "OCl-" RELATED [IUPAC:] synonym: "oxo-lambda(3)-chloranyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29219 ! chlorous acid [Term] id: CHEBI:29879 name: chlorooxy group synonym: "-OCl" RELATED [IUPAC:] synonym: "chlorooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:24757 ! hypochlorous acid [Term] id: CHEBI:29880 name: dioxidobromine(1+) def: "A bromine oxide that has formula BrO2." [] synonym: "[BrO2](+)" RELATED [ChEBI:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "BrO2(+)" RELATED [IUPAC:] synonym: "dioxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrO2/c2-1-3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDMPCWSTIFORDG-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "O=[Br+]=O" RELATED SMILES [ChEBI:] is_a: CHEBI:37764 ! bromine oxide [Term] id: CHEBI:29881 name: bromyl group synonym: "-BrO2" RELATED [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "bromyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxo-lambda(5)-bromanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:49382 ! bromic acid [Term] id: CHEBI:29882 name: oxo-lambda(3)-bromanyloxy group synonym: "-OBrO" RELATED [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(3)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29247 ! bromous acid [Term] id: CHEBI:29883 name: chloryl group synonym: "-ClO2" RELATED [IUPAC:] synonym: "chloryl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "dioxo-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:17322 ! chloric acid [Term] id: CHEBI:29884 name: oxo-lambda(3)-chloranyloxy group synonym: "-OClO" RELATED [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(3)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29219 ! chlorous acid [Term] id: CHEBI:29885 name: dioxo-lambda(5)-chloranyloxy group synonym: "-OClO2" RELATED [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "dioxo-lambda(5)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:17322 ! chloric acid [Term] id: CHEBI:29886 name: trioxidobromine(1+) def: "A bromine oxide that has formula BrO3." [] synonym: "[BrO3](+)" RELATED [ChEBI:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "BrO3(+)" RELATED [IUPAC:] synonym: "InChI=1/BrO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRSZNUPGQVVJAR-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O=[Br+](=O)=O" RELATED SMILES [ChEBI:] synonym: "trioxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37764 ! bromine oxide [Term] id: CHEBI:29887 name: bromine trioxide def: "A bromine oxide that has formula BrO3." [] synonym: "(BrO3)(.)" RELATED [ChEBI:] synonym: "[O]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "BrO3(.)" RELATED [IUPAC:] synonym: "bromine trioxide" EXACT [IUPAC:] synonym: "InChI=1/BrO3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=BITCROISCRLZEJ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "trioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37764 ! bromine oxide [Term] id: CHEBI:29888 name: diphosphoric acid alt_id: CHEBI:45067 alt_id: CHEBI:8683 def: "An acyclic phosphorus acid anhydride that has formula H4O7P2." [] synonym: "1,5-dihydrido-2,4-dihydroxido-2,4-dioxido-1,3,5-trioxy-2,4-diphosphy-[5]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "[(HO)2P(O)OP(O)(OH)2]" RELATED [IUPAC:] synonym: "acide diphosphorique" RELATED [ChEBI:] synonym: "diphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphosphorsaeure" RELATED [ChEBI:] synonym: "H4O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "H4P2O7" RELATED [IUPAC:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-DLYQCVMXCL" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "PYROPHOSPHATE" RELATED [PDBeChem:] synonym: "Pyrophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "Pyrophosphorsaeure" RELATED [ChEBI:] xref: ChemIDplus:2466-09-3 "CAS Registry Number" xref: Gmelin:82619 "Gmelin Registry Number" xref: KEGG COMPOUND:2466-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C00013 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2466-09-3 "CAS Registry Number" xref: PDBeChem:PPV "PDBeChem" is_a: CHEBI:33457 ! phosphorus oxoacid is_a: CHEBI:37786 ! acyclic phosphorus acid anhydride relationship: is_conjugate_acid_of CHEBI:33017 ! diphosphate(1-) [Term] id: CHEBI:29889 name: palmitate alt_id: CHEBI:14730 alt_id: CHEBI:231736 alt_id: CHEBI:24540 def: "A long-chain fatty acid anion that has formula C16H31O2." [] synonym: "C16H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]14-COO(-)" RELATED [IUPAC:] synonym: "hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1/fC16H31O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPCSVZSSVZVIGE-CNGLZRALCC" RELATED InChIKey [ChEBI:] xref: Beilstein:3589907 "Beilstein Registry Number" xref: ChemIDplus:143-20-4 "CAS Registry Number" xref: Gmelin:344266 "Gmelin Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:15756 ! palmitic acid [Term] id: CHEBI:29891 name: perbromyl group synonym: "-BrO3" RELATED [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "perbromyl" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-bromanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29245 ! perbromic acid [Term] id: CHEBI:29892 name: dioxo-lambda(5)-bromanyloxy group synonym: "-OBrO2" RELATED [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "dioxo-lambda(5)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:49382 ! bromic acid [Term] id: CHEBI:29893 name: bromine tetraoxide def: "A bromine oxide that has formula BrO4." [] synonym: "(BrO4)(.)" RELATED [ChEBI:] synonym: "[O][Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "BrO4" RELATED FORMULA [ChEBI:] synonym: "BrO4(.)" RELATED [IUPAC:] synonym: "bromine tetraoxide" EXACT [IUPAC:] synonym: "InChI=1/BrO4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=FZSVXWIAPGPGKH-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "tetraoxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37764 ! bromine oxide [Term] id: CHEBI:29894 name: trioxo-lambda(7)-bromanyloxy group synonym: "-OBrO3" RELATED [IUPAC:] synonym: "BrO4" RELATED FORMULA [ChEBI:] synonym: "trioxo-lambda(7)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29245 ! perbromic acid [Term] id: CHEBI:298946 name: 3-(5-bromouracil-1-yl)-L-alanine alt_id: CHEBI:47280 is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:37141 ! organobromine compound relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:29895 name: trioxo-lambda(7)-chloranyloxy group synonym: "-OClO3" RELATED [ChEBI:] synonym: "ClO4" RELATED FORMULA [ChEBI:] synonym: "trioxo-lambda(7)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29221 ! perchloric acid [Term] id: CHEBI:29896 name: oxidoiodine(.) def: "An iodine oxide that has formula IO." [] synonym: "[O]I" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSVSXMRDKPOEW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "IO(.)" RELATED [IUPAC:] synonym: "iodine monooxide" RELATED [IUPAC:] synonym: "iodine monoxide" RELATED [IUPAC:] synonym: "iodine oxide" RELATED [NIST Chemistry WebBook:] synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1170 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14696-98-1 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29897 name: iodosyl group synonym: "-IO" RELATED [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(3)-iodanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29229 ! iodous acid [Term] id: CHEBI:29898 name: iodooxy group synonym: "-OI" RELATED [ChEBI:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "iodooxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29231 ! hypoiodous acid [Term] id: CHEBI:29899 name: oxidoiodine(1+) def: "An iodine oxide that has formula IO." [] synonym: "[IO](+)" RELATED [ChEBI:] synonym: "InChI=1/IO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDSQGQGADPJLA-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "IO(+)" EXACT IUPAC_NAME [IUPAC:] synonym: "O=[I+]" RELATED SMILES [ChEBI:] synonym: "oxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:323013 "Gmelin Registry Number" is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:299 name: (R)-(+)-citronellal def: "A citronellal that has formula C10H18O." [] synonym: "(3R)-(+)-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "(3R)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "(3R)-3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-Citronellal" EXACT [KEGG COMPOUND:] synonym: "(R)-3,7-dimethyl-6-octenal" RELATED [NIST Chemistry WebBook:] synonym: "(R)-3,7-dimethyloct-6-enal" RELATED [ChemIDplus:] synonym: "[H]C(=O)C[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEHNMFOYXAPHSD-SNVBAGLBBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1720791 "Beilstein Registry Number" xref: Beilstein:4654384 "Beilstein Registry Number" xref: ChemIDplus:2385-77-5 "CAS Registry Number" xref: Gmelin:985290 "Gmelin Registry Number" xref: KEGG COMPOUND:2385-77-5 "CAS Registry Number" xref: KEGG COMPOUND:C09848 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2385-77-5 "CAS Registry Number" is_a: CHEBI:47856 ! citronellal relationship: is_enantiomer_of CHEBI:368 ! (S)-(-)-citronellal [Term] id: CHEBI:29900 name: oxidoiodate(.2-) def: "An iodine oxide that has formula IO." [] synonym: "[IO](.2-)" RELATED [ChEBI:] synonym: "[O-][I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DJJYHAIZYAVDCH-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "IO(.2-)" RELATED [IUPAC:] synonym: "oxidoiodate(.2-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29901 name: iodine dioxide def: "An iodine oxide that has formula IO2." [] synonym: "(OIO)(.)" RELATED [ChEBI:] synonym: "[IO2](.)" RELATED [ChEBI:] synonym: "dioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/IO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WXDJHDMIIZKXSK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "IO2(.)" RELATED [IUPAC:] synonym: "iodine dioxide" EXACT [IUPAC:] synonym: "O=[I]=O" RELATED SMILES [ChEBI:] synonym: "OIO" RELATED [NIST Chemistry WebBook:] xref: Gmelin:404604 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13494-92-3 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29902 name: iodidodioxygen(.) def: "An iodine oxide that has formula IO2." [] synonym: "(IOO)(.)" RELATED [ChEBI:] synonym: "[O]OI" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO2/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQLLAFPHJYQKKC-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "iodidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine peroxide" RELATED [ChEBI:] synonym: "iodine superoxide" RELATED [ChEBI:] synonym: "IOO" RELATED [NIST Chemistry WebBook:] synonym: "IOO(.)" RELATED [IUPAC:] is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29903 name: dioxidoiodine(1+) def: "An iodine oxide that has formula IO2." [] synonym: "[IO2](+)" RELATED [ChEBI:] synonym: "dioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/IO2/c2-1-3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMCPNGBIBHWOGD-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "IO2(+)" RELATED [IUPAC:] synonym: "O=[I+]=O" RELATED SMILES [ChEBI:] xref: Gmelin:323178 "Gmelin Registry Number" is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29904 name: iodyl group synonym: "-IO2" RELATED [IUPAC:] synonym: "dioxo-lambda(5)-iodanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "iodyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:24857 ! iodic acid [Term] id: CHEBI:29905 name: oxo-lambda(3)-iodanyloxy group synonym: "-OIO" RELATED [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(3)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29229 ! iodous acid [Term] id: CHEBI:29906 name: iodine trioxide def: "An iodine oxide that has formula IO3." [] synonym: "(IO3)(.)" RELATED [ChEBI:] synonym: "[O]I(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=PQULLWOPQYQVNC-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "IO3(.)" RELATED [IUPAC:] synonym: "iodine trioxide" EXACT [IUPAC:] synonym: "trioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:404671 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29907 name: trioxidoiodine(1+) def: "An iodine oxide that has formula IO3." [] synonym: "[IO3](+)" RELATED [ChEBI:] synonym: "InChI=1/IO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZBVIRVYWXLEBR-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "IO3(+)" RELATED [IUPAC:] synonym: "O=[I+](=O)=O" RELATED SMILES [ChEBI:] synonym: "trioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29908 name: periodyl group synonym: "-IO3" RELATED [ChEBI:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "periodyl" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-iodanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29149 ! periodic acid [Term] id: CHEBI:29909 name: dioxo-lambda(5)-iodanyloxy group synonym: "-OIO2" RELATED [IUPAC:] synonym: "dioxo-lambda(5)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:24857 ! iodic acid [Term] id: CHEBI:29910 name: iodine tetraoxide def: "An iodine oxide that has formula IO4." [] synonym: "(IO4)(.)" RELATED [ChEBI:] synonym: "[O]I(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=DHFNRPRUYMCHCW-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "IO4" RELATED FORMULA [ChEBI:] synonym: "IO4(.)" RELATED [IUPAC:] synonym: "iodine tetraoxide" EXACT [IUPAC:] synonym: "tetraoxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1317501 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29911 name: trioxo-lambda(7)-iodanyloxy group synonym: "-OIO3" RELATED [IUPAC:] synonym: "IO4" RELATED FORMULA [ChEBI:] synonym: "trioxo-lambda(7)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29149 ! periodic acid [Term] id: CHEBI:29912 name: (SPY-5)-pentaoxoiodate(3-) def: "A pentaoxoiodate(3-) that has formula IO5." [] synonym: "(SPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "[IO5](3-)" RELATED [MolBase:] synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3/fIO5/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SWXNPWCXBRAIOF-QSRKFCTPCQ" RELATED InChIKey [ChEBI:] synonym: "IO5" RELATED FORMULA [ChEBI:] xref: Gmelin:324254 "Gmelin Registry Number" xref: MolBase:933 "MolBase" is_a: CHEBI:35769 ! pentaoxoiodate(3-) [Term] id: CHEBI:29913 name: nonaoxidodiiodate(4-) def: "An iodine oxoanion that has formula I2O9." [] synonym: "[O-]I12([O-])(=O)OI([O-])([O-])(=O)(O1)O2" RELATED SMILES [ChEBI:] synonym: "[O3I(mu-O)3IO3](4-)" RELATED [IUPAC:] synonym: "I2O9" RELATED FORMULA [ChEBI:] synonym: "I2O9(4-)" RELATED [IUPAC:] synonym: "InChI=1/H4I2O9/c3-1(4,5)9-2(6,7,8,10-1)11-1/h(H2,3,4,5)(H2,6,7,8)/p-4/fI2O9/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RVYSMQOJSHVIJL-WIWKAFLMCQ" RELATED InChIKey [ChEBI:] synonym: "nonaoxidodiiodate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-mu-oxido-bis(trioxidoiodate)(4-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:328157 "Gmelin Registry Number" is_a: CHEBI:33445 ! iodine oxoanion [Term] id: CHEBI:29914 name: diiodine pentaoxide def: "An iodine oxide that has formula I2O5." [] synonym: "I2O5" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/I2O5/c3-1(4)7-2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=BIZCJSDBWZTASZ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Iodine pentoxide" RELATED [ChemIDplus:] synonym: "mu-oxido-bis(dioxidoiodine)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2IOIO2" RELATED [ChEBI:] synonym: "O=I(=O)OI(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:12029-98-0 "CAS Registry Number" is_a: CHEBI:37751 ! iodine oxide [Term] id: CHEBI:29915 name: hydroxylium def: "An oxygen hydride that has formula HO." [] synonym: "[O+][H]" RELATED SMILES [ChEBI:] synonym: "[OH](+)" RELATED [ChEBI:] synonym: "HO" RELATED FORMULA [ChEBI:] synonym: "HO(+)" RELATED [IUPAC:] synonym: "hydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyl cation" RELATED [NIST Chemistry WebBook:] synonym: "hydroxylium" EXACT [IUPAC:] synonym: "InChI=1/HO/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSCUNRCIQGLERU-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "oxidanylium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:107 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12259-29-9 "CAS Registry Number" is_a: CHEBI:33693 ! oxygen hydride [Term] id: CHEBI:29917 name: thiol group alt_id: CHEBI:26821 alt_id: CHEBI:29916 synonym: "-SH" RELATED [IUPAC:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "HS-" RELATED [IUPAC:] synonym: "mercapto group" RELATED [ChEBI:] synonym: "Mercaptogruppe" RELATED [ChEBI:] synonym: "Merkaptogruppe" RELATED [ChEBI:] synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfhydryl group" RELATED [ChEBI:] synonym: "Sulfhydrylgruppe" RELATED [ChEBI:] synonym: "sulphydryl group" RELATED [ChEBI:] synonym: "thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiolgruppe" RELATED [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:16136 ! hydrogen sulfide [Term] id: CHEBI:29918 name: sulfanylium def: "A sulfur hydride that has formula HS." [] synonym: "[S+][H]" RELATED SMILES [ChEBI:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "HS(+)" RELATED [IUPAC:] synonym: "HS+" RELATED [NIST Chemistry WebBook:] synonym: "hydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HS/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSVBMMRCPHEJKN-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "sulfanylium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33535 ! sulfur hydride [Term] id: CHEBI:29919 name: hydrosulfide alt_id: CHEBI:407957 def: "A sulfur hydride that has formula HS." [] synonym: "[S-][H]" RELATED SMILES [ChEBI:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "HS anion" RELATED [NIST Chemistry WebBook:] synonym: "HS(-)" RELATED [IUPAC:] synonym: "hydrogen(sulfide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrosulfide" EXACT [IUPAC:] synonym: "InChI=1/H2S/h1H2/p-1/fHS/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSOTUBLDIXVET-FXVRFGOXCH" RELATED InChIKey [ChEBI:] synonym: "sulfanide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15035-72-0 "CAS Registry Number" xref: Gmelin:24766 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15035-72-0 "CAS Registry Number" is_a: CHEBI:33535 ! sulfur hydride relationship: is_conjugate_acid_of CHEBI:15138 ! sulfide(2-) relationship: is_conjugate_base_of CHEBI:16136 ! hydrogen sulfide [Term] id: CHEBI:2992 name: barbinine def: "A dicarboximide that has formula C36H46N2O10." [] synonym: "(20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O" RELATED SMILES [ChEBI:] synonym: "Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Barbinine" EXACT [KEGG COMPOUND:] synonym: "C36H46N2O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32-,33-,34+,35-,36+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBFGMIUWGBSAGV-OZALCXTIBT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:123497-99-4 "CAS Registry Number" xref: KEGG COMPOUND:123497-99-4 "CAS Registry Number" xref: KEGG COMPOUND:C08662 "KEGG COMPOUND" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone relationship: has_parent_hydride CHEBI:35911 ! aconitane [Term] id: CHEBI:29920 name: phosphoramidate alt_id: CHEBI:14826 alt_id: CHEBI:26074 def: "A phosphoric acid derivative that has formula H2NO3P." [] synonym: "[P(NH2)O3](2-)" RELATED [IUPAC:] synonym: "amidophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "amidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO3P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2/fH2NO3P/h1H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTMHPRAIXMAOOB-CVFGTVDLCO" RELATED InChIKey [ChEBI:] synonym: "NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "phosphoramidic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "phosphoric amide" RELATED [ChEBI:] xref: ChEBI:C02306 "KEGG COMPOUND" xref: ChemIDplus:22638-09-1 "CAS Registry Number" is_a: CHEBI:26079 ! phosphoric acid derivative relationship: is_conjugate_base_of CHEBI:15907 ! phosphoramidic acid [Term] id: CHEBI:29922 name: sulfo group synonym: "-S(O)2(OH)" RELATED [IUPAC:] synonym: "HO3S" RELATED FORMULA [ChEBI:] synonym: "hydroxydioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxysulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfo" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFO GROUP" EXACT [PDBeChem:] xref: PDBeChem:SFO "PDBeChem" is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29214 ! sulfonic acid [Term] id: CHEBI:29923 name: selenono group synonym: "-Se(O)2(OH)" RELATED [IUPAC:] synonym: "HO3Se" RELATED FORMULA [ChEBI:] synonym: "hydroxydioxo-lambda(6)-selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyselenonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenono" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29217 ! selenonic acid [Term] id: CHEBI:29924 name: hydrogenselenite def: "A selenium oxoanion that has formula HO3Se." [] synonym: "[SeO2(OH)](-)" RELATED [IUPAC:] synonym: "HO3Se" RELATED FORMULA [ChEBI:] synonym: "HSeO3(-)" RELATED [IUPAC:] synonym: "hydrogen selenite" RELATED [ChemIDplus:] synonym: "hydrogenselenite(1-)" RELATED [IUPAC:] synonym: "hydroxidodioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3Se/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCAHWIHFGHIESP-DLNGBDPCCG" RELATED InChIKey [ChEBI:] synonym: "O[Se]([O-])=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:20638-10-2 "CAS Registry Number" xref: Gmelin:164165 "Gmelin Registry Number" is_a: CHEBI:33488 ! selenium oxoanion relationship: is_conjugate_acid_of CHEBI:18212 ! selenite(2-) relationship: is_conjugate_base_of CHEBI:26642 ! selenous acid [Term] id: CHEBI:29925 name: hydroxidotrioxidophosphate(.1-) def: "A phosphate ion that has formula HO4P." [] synonym: "[H]OP([O])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[PO3(OH)](.-)" RELATED [IUPAC:] synonym: "HO4P" RELATED FORMULA [ChEBI:] synonym: "HOPO3(.-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-1/fHO4P/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPENSXCWDDOFJI-BYQDKNIMCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:35780 ! phosphate ion is_a: CHEBI:36876 ! inorganic radical anion relationship: is_conjugate_acid_of CHEBI:29932 ! tetraoxidophosphate(.2-) [Term] id: CHEBI:29926 name: hydroxidooxidophosphate(.1-) def: "A phosphorus oxoanion that has formula HO2P." [] synonym: "[PO(OH)](.-)" RELATED [IUPAC:] synonym: "HO2P" RELATED FORMULA [ChEBI:] synonym: "HOPO(.-)" RELATED [IUPAC:] synonym: "hydroxidooxidophosphate(.1-)" EXACT [ChEBI:] synonym: "InChI=1/HO2P/c1-3-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHBPWUCJNTURSK-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O[P][O-]" RELATED SMILES [ChEBI:] xref: Gmelin:2220649 "Gmelin Registry Number" is_a: CHEBI:33461 ! phosphorus oxoanion is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29927 name: hydroxidodioxidophosphate(.1-) def: "A phosphite ion that has formula HO3P." [] synonym: "[H]OP([O])[O-]" RELATED SMILES [ChEBI:] synonym: "[PO2(OH)](.-)" RELATED [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "HOPO2(.-)" RELATED [IUPAC:] synonym: "hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO3P/c1-4(2)3/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWXVWTQBRAAURA-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:26045 ! phosphite ion is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29928 name: (dioxido)hydroxidodioxidophosphate(.1-) def: "A phosphorus oxoanion that has formula HO5P." [] synonym: "(dioxido)hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]OP([O-])(=O)O[O]" RELATED SMILES [ChEBI:] synonym: "[PO2(OH)(OO)](.-)" RELATED [IUPAC:] synonym: "HO5P" RELATED FORMULA [ChEBI:] synonym: "HOPO4(.-)" RELATED [IUPAC:] synonym: "InChI=1/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1/fHO5P/h2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIZYCSWYKJZWGJ-CYYFSIHACH" RELATED InChIKey [ChEBI:] xref: Gmelin:1241923 "Gmelin Registry Number" is_a: CHEBI:33461 ! phosphorus oxoanion is_a: CHEBI:36876 ! inorganic radical anion relationship: is_conjugate_acid_of CHEBI:29933 ! (dioxido)trioxidophosphate(.2-) [Term] id: CHEBI:29929 name: (dioxido)hydroxidodioxidosulfur(.) def: "A sulfur oxoacid that has formula HO5S." [] synonym: "(dioxido)hydroxidodioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]OS(=O)(=O)O[O]" RELATED SMILES [ChEBI:] synonym: "[SO2(OH)(OO)]2(.)" RELATED [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "HOSO4(.)" RELATED [IUPAC:] synonym: "InChI=1/HO5S/c1-5-6(2,3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGJFBZYCMJBUEL-QEZKKOIZCG" RELATED InChIKey [ChEBI:] synonym: "sulfodioxidanyl" RELATED [ChEBI:] xref: Gmelin:82156 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid is_a: CHEBI:36871 ! inorganic radical relationship: has_functional_parent CHEBI:29286 ! peroxysulfuric acid [Term] id: CHEBI:29930 name: trioxidophosphate(.2-) def: "A dihydrogenphosphite that has formula O3P." [] synonym: "[O]P([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "[PO3](.2-)" RELATED [ChEBI:] synonym: "InChI=1/O3P/c1-4(2)3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVQGZXCFEVOXIZ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "PO3(.2-)" RELATED [IUPAC:] synonym: "trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:29258 ! dihydrogenphosphite is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:29931 name: dihydroxidodioxidophosphorus(.) def: "A phosphorus oxoacid that has formula H2O4P." [] synonym: "(HO)2PO2(.)" RELATED [IUPAC:] synonym: "[H]OP([O])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[PO2(OH)2](.)" RELATED [ChEBI:] synonym: "dihydroxidodioxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPENSXCWDDOFJI-KRMADWITCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:29932 name: tetraoxidophosphate(.2-) def: "A phosphate ion that has formula O4P." [] synonym: "[O]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[PO4](.2-)" RELATED [ChEBI:] synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-2/fO4P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FPENSXCWDDOFJI-CJRQXFAJCI" RELATED InChIKey [ChEBI:] synonym: "O4P" RELATED FORMULA [ChEBI:] synonym: "PO4(.2-)" RELATED [IUPAC:] synonym: "tetraoxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:558515 "Gmelin Registry Number" is_a: CHEBI:35780 ! phosphate ion is_a: CHEBI:36876 ! inorganic radical anion relationship: is_conjugate_base_of CHEBI:29925 ! hydroxidotrioxidophosphate(.1-) [Term] id: CHEBI:29933 name: (dioxido)trioxidophosphate(.2-) def: "A phosphorus oxoanion that has formula O5P." [] synonym: "(dioxido)trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[PO3(OO)](.2-)" RELATED [ChEBI:] synonym: "InChI=1/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2/fO5P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AIZYCSWYKJZWGJ-LGFPKWQTCH" RELATED InChIKey [ChEBI:] synonym: "O5P" RELATED FORMULA [ChEBI:] synonym: "PO5(.2-)" RELATED [IUPAC:] xref: Gmelin:1242420 "Gmelin Registry Number" is_a: CHEBI:33461 ! phosphorus oxoanion is_a: CHEBI:36876 ! inorganic radical anion relationship: is_conjugate_base_of CHEBI:29928 ! (dioxido)hydroxidodioxidophosphate(.1-) [Term] id: CHEBI:29934 name: prephenate(2-) alt_id: CHEBI:14884 alt_id: CHEBI:26256 def: "A dicarboxylate that has formula C10H8O6." [] synonym: "(1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O)C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+/fC10H8O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FPWMCUPFBRFMLH-OUJMGUCYDY" RELATED InChIKey [ChEBI:] xref: Beilstein:3682733 "Beilstein Registry Number" xref: ChEBI:C00254 "KEGG COMPOUND" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:16666 ! prephenic acid [Term] id: CHEBI:29935 name: phosphanyl def: "A phosphorus hydride that has formula H2P." [] synonym: "[H][P][H]" RELATED SMILES [ChEBI:] synonym: "dihydridophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2P/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FVZVCSNXTFCBQU-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "PH2(.)" RELATED [IUPAC:] synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphino" RELATED [NIST Chemistry WebBook:] synonym: "phosphino radical" RELATED [NIST Chemistry WebBook:] xref: Gmelin:283 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13765-43-0 "CAS Registry Number" is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:29936 name: phosphanyl group synonym: "-PH2" RELATED [ChEBI:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30278 ! phosphane [Term] id: CHEBI:29937 name: phosphanylium def: "A phosphorus hydride that has formula H2P." [] synonym: "[H][P+][H]" RELATED SMILES [ChEBI:] synonym: "[PH2](+)" RELATED [ChEBI:] synonym: "dihydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2P/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCEAQYMTODNVSU-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "PH2(+)" RELATED [IUPAC:] synonym: "PH2+" RELATED [NIST Chemistry WebBook:] synonym: "phosphanylium" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:12339-26-3 "CAS Registry Number" is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:29938 name: phosphanide def: "A phosphorus hydride that has formula H2P." [] synonym: "[H][P-][H]" RELATED SMILES [ChEBI:] synonym: "[PH2](-)" RELATED [ChEBI:] synonym: "dihydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2P/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZWFHNVJSWEXLH-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "PH2(-)" RELATED [IUPAC:] synonym: "phosphanide" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphino anion" RELATED [NIST Chemistry WebBook:] xref: Gmelin:284 "Gmelin Registry Number" is_a: CHEBI:35879 ! phosphorus hydride relationship: is_conjugate_base_of CHEBI:30278 ! phosphane [Term] id: CHEBI:29939 name: hydridophosphorus(.) (triplet) def: "A phosphorus hydride that has formula HP." [] synonym: "(PH)(2.)" RELATED [ChEBI:] synonym: "[P][H]" RELATED SMILES [ChEBI:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "hydridophosphorus(.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HP/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHEPBYXIRTUNPN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "PH(2.)" RELATED [IUPAC:] synonym: "phosphanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphinidene" RELATED [NIST Chemistry WebBook:] xref: Gmelin:279 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13967-14-1 "CAS Registry Number" is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:29940 name: hydridophosphorus(1+) def: "A phosphorus hydride that has formula HP." [] synonym: "[P][H+]" RELATED SMILES [ChEBI:] synonym: "[PH](+)" RELATED [ChEBI:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "HP+" RELATED [NIST Chemistry WebBook:] synonym: "hydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HP/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVTNABWEZDTKEN-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "PH(+)" RELATED [IUPAC:] synonym: "phosphanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:68406 "Gmelin Registry Number" is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:29941 name: hydridophosphate(1-) def: "A phosphorus hydride that has formula HP." [] synonym: "[P-][H]" RELATED SMILES [ChEBI:] synonym: "[PH](-)" RELATED [ChEBI:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "hydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HP/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRUBMEWWHJUCBX-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "PH(-)" RELATED [IUPAC:] synonym: "phosphanidediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphinidene anion" RELATED [NIST Chemistry WebBook:] xref: Gmelin:280 "Gmelin Registry Number" is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:29942 name: phosphanediide def: "A phosphorus hydride that has formula HP." [] synonym: "[P--][H]" RELATED SMILES [ChEBI:] synonym: "[PH](2-)" RELATED [ChEBI:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "hydridophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HP/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHFMFSYJCQZKIT-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "PH(2-)" RELATED [IUPAC:] synonym: "phosphanediide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:184229 "Gmelin Registry Number" is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:29943 name: hydridophosphorus(2+) def: "A phosphorus hydride that has formula HP." [] synonym: "[P++][H]" RELATED SMILES [ChEBI:] synonym: "[PH](2+)" RELATED [ChEBI:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "hydridophosphorus(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HP/h1H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFGJPHIJUASCCG-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "PH(2+)" RELATED [IUPAC:] synonym: "phosphanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:68407 "Gmelin Registry Number" is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:29944 name: phosphanediyl group synonym: ">PH" RELATED [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "phosphanediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30278 ! phosphane [Term] id: CHEBI:29945 name: phosphanylidene group synonym: "=PH" RELATED [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "phosphanylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30278 ! phosphane [Term] id: CHEBI:29947 name: glycine residue alt_id: CHEBI:13347 alt_id: CHEBI:29946 alt_id: CHEBI:42772 synonym: "-Gly-" RELATED [JCBN:] synonym: "-HN-CH2-CO-" RELATED [IUPAC:] synonym: "C2H3NO" RELATED FORMULA [RESID:] synonym: "G" RELATED [JCBN:] synonym: "Gly" RELATED [UniProt:] synonym: "glycine" RELATED [RESID:] synonym: "glycine residue" EXACT [JCBN:] synonym: "glycyl" RELATED [ChEBI:] xref: PDBeChem:GLY_LL "PDBeChem" xref: RESID:AA0008 "RESID" is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_substituent_group_from CHEBI:15428 ! glycine [Term] id: CHEBI:29949 name: D-alanine residue synonym: "-D-Ala-" RELATED [JCBN:] synonym: "C3H5NO" RELATED FORMULA [RESID:] synonym: "D-Ala" RELATED [JCBN:] synonym: "D-alanine" RELATED [RESID:] synonym: "D-alanine residue" EXACT [UniProt:] synonym: "D-alanine residue" EXACT [JCBN:] synonym: "D-alanyl" RELATED [ChEBI:] synonym: "DAla" RELATED [JCBN:] xref: PDBeChem:DAL "PDBeChem" xref: RESID:AA0191 "RESID" is_a: CHEBI:32441 ! alanine residue relationship: is_enantiomer_of CHEBI:46217 ! L-alanine residue relationship: is_substituent_group_from CHEBI:15570 ! D-alanine [Term] id: CHEBI:299497 name: 3-(5-fluorouracil-1-yl)-L-alanine alt_id: CHEBI:42549 is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:29950 name: L-cysteine residue synonym: "-Cys-" RELATED [JCBN:] synonym: "C" RELATED [JCBN:] synonym: "C3H5NOS" RELATED FORMULA [RESID:] synonym: "Cys" RELATED [JCBN:] synonym: "L-cysteine" RELATED [RESID:] synonym: "L-cysteine acid residue" RELATED [JCBN:] synonym: "L-cysteine residue" EXACT [JCBN:] synonym: "L-cysteinyl" RELATED [ChEBI:] xref: RESID:AA0005 "RESID" is_a: CHEBI:32460 ! cysteine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_conjugate_acid_of CHEBI:29964 ! L-cysteinate residue relationship: is_enantiomer_of CHEBI:29951 ! D-cysteine residue relationship: is_substituent_group_from CHEBI:17561 ! L-cysteine [Term] id: CHEBI:29951 name: D-cysteine residue synonym: "-D-Cys-" RELATED [JCBN:] synonym: "C3H5NOS" RELATED FORMULA [ChEBI:] synonym: "D-Cys" RELATED [JCBN:] synonym: "D-cysteine acid residue" RELATED [JCBN:] synonym: "D-cysteine residue" EXACT [JCBN:] synonym: "D-cysteinyl" RELATED [ChEBI:] synonym: "DCys" RELATED [JCBN:] is_a: CHEBI:32460 ! cysteine residue relationship: is_conjugate_acid_of CHEBI:29963 ! D-cysteinate residue relationship: is_enantiomer_of CHEBI:29950 ! L-cysteine residue relationship: is_substituent_group_from CHEBI:16375 ! D-cysteine [Term] id: CHEBI:29952 name: L-arginine residue synonym: "-Arg-" RELATED [JCBN:] synonym: "Arg" RELATED [JCBN:] synonym: "C6H12N4O" RELATED FORMULA [RESID:] synonym: "L-arginine" RELATED [RESID:] synonym: "L-arginine base residue" RELATED [JCBN:] synonym: "L-arginine residue" EXACT [JCBN:] synonym: "L-arginyl" RELATED [ChEBI:] synonym: "R" RELATED [JCBN:] xref: RESID:AA0002 "RESID" is_a: CHEBI:32700 ! arginine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_conjugate_base_of CHEBI:29965 ! L-argininium residue relationship: is_enantiomer_of CHEBI:29953 ! D-arginine residue relationship: is_substituent_group_from CHEBI:16467 ! L-arginine [Term] id: CHEBI:29953 name: D-arginine residue synonym: "-D-Arg-" RELATED [JCBN:] synonym: "C6H12N4O" RELATED FORMULA [ChEBI:] synonym: "D-Arg" RELATED [JCBN:] synonym: "D-arginine base residue" RELATED [JCBN:] synonym: "D-arginine residue" EXACT [JCBN:] synonym: "D-arginyl" RELATED [ChEBI:] synonym: "DArg" RELATED [JCBN:] is_a: CHEBI:32700 ! arginine residue relationship: is_conjugate_base_of CHEBI:29966 ! D-argininium residue relationship: is_enantiomer_of CHEBI:29952 ! L-arginine residue relationship: is_substituent_group_from CHEBI:15816 ! D-arginine [Term] id: CHEBI:29954 name: L-tryptophan residue synonym: "-Trp-" RELATED [JCBN:] synonym: "C11H10N2O" RELATED FORMULA [RESID:] synonym: "L-tryptophan" RELATED [RESID:] synonym: "L-tryptophan residue" EXACT [JCBN:] synonym: "L-tryptophyl" RELATED [ChEBI:] synonym: "Trp" RELATED [JCBN:] synonym: "W" RELATED [JCBN:] xref: RESID:AA0018 "RESID" is_a: CHEBI:32732 ! tryptophan residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:29955 ! D-tryptophan residue relationship: is_substituent_group_from CHEBI:16828 ! L-tryptophan [Term] id: CHEBI:29955 name: D-tryptophan residue synonym: "-D-Trp-" RELATED [JCBN:] synonym: "C11H10N2O" RELATED FORMULA [RESID:] synonym: "D-Trp" RELATED [JCBN:] synonym: "D-tryptophan" RELATED [RESID:] synonym: "D-tryptophan residue" EXACT [JCBN:] synonym: "D-tryptophyl" RELATED [ChEBI:] synonym: "DTrp" RELATED [JCBN:] xref: RESID:AA0198 "RESID" is_a: CHEBI:32732 ! tryptophan residue relationship: is_enantiomer_of CHEBI:29954 ! L-tryptophan residue relationship: is_substituent_group_from CHEBI:16296 ! D-tryptophan [Term] id: CHEBI:29958 name: L-aspartic acid residue synonym: "-Asp-" RELATED [JCBN:] synonym: "Asp" RELATED [JCBN:] synonym: "C4H5NO3" RELATED FORMULA [RESID:] synonym: "D" RELATED [JCBN:] synonym: "L-aspartic acid" RELATED [RESID:] synonym: "L-aspartic acid residue" EXACT [JCBN:] synonym: "L-aspartic residue" RELATED [JCBN:] synonym: "L-aspartyl" RELATED [ChEBI:] xref: RESID:AA0004 "RESID" is_a: CHEBI:32470 ! aspartic acid residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_conjugate_acid_of CHEBI:29961 ! L-aspartate residue relationship: is_enantiomer_of CHEBI:48094 ! D-aspartic acid residue relationship: is_substituent_group_from CHEBI:17053 ! L-aspartic acid [Term] id: CHEBI:29959 name: quinolinate(2-) alt_id: CHEBI:14975 alt_id: CHEBI:26417 def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-ZVXSHGKGCS" RELATED InChIKey [ChEBI:] synonym: "pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolinate" RELATED [ChEBI:] xref: Gmelin:329233 "Gmelin Registry Number" is_a: CHEBI:36173 ! pyridinedicarboxylate relationship: is_conjugate_base_of CHEBI:46828 ! quinolinate(1-) [Term] id: CHEBI:29961 name: L-aspartate residue synonym: "Asp(-)" RELATED [ChEBI:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] synonym: "L-aspartate residue" EXACT [JCBN:] is_a: CHEBI:32471 ! aspartate residue is_a: CHEBI:33726 ! canonical amino-acid residue anion relationship: is_conjugate_base_of CHEBI:29958 ! L-aspartic acid residue relationship: is_enantiomer_of CHEBI:29962 ! D-aspartate residue relationship: is_substituent_group_from CHEBI:29991 ! L-aspartate(1-) [Term] id: CHEBI:299610 name: 3-(5-iodouracil-1-yl)-L-alanine alt_id: CHEBI:43500 is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:29962 name: D-aspartate residue synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] synonym: "D-Asp(-)" RELATED [ChEBI:] synonym: "D-aspartate residue" EXACT [JCBN:] is_a: CHEBI:32471 ! aspartate residue relationship: is_conjugate_base_of CHEBI:48094 ! D-aspartic acid residue relationship: is_enantiomer_of CHEBI:29961 ! L-aspartate residue relationship: is_substituent_group_from CHEBI:29990 ! D-aspartate(1-) [Term] id: CHEBI:29963 name: D-cysteinate residue synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] synonym: "D-Cys(-)" RELATED [ChEBI:] synonym: "D-cysteinate residue" EXACT [JCBN:] is_a: CHEBI:32461 ! cysteinate residue relationship: is_conjugate_base_of CHEBI:29951 ! D-cysteine residue relationship: is_enantiomer_of CHEBI:29964 ! L-cysteinate residue [Term] id: CHEBI:29964 name: L-cysteinate residue synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] synonym: "Cys(-)" RELATED [ChEBI:] synonym: "L-cysteinate residue" EXACT [JCBN:] is_a: CHEBI:32461 ! cysteinate residue is_a: CHEBI:33726 ! canonical amino-acid residue anion relationship: is_conjugate_base_of CHEBI:29950 ! L-cysteine residue relationship: is_enantiomer_of CHEBI:29963 ! D-cysteinate residue [Term] id: CHEBI:29965 name: L-argininium residue synonym: "ArgH(+)" RELATED [ChEBI:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] synonym: "L-argininium residue" EXACT [JCBN:] is_a: CHEBI:32699 ! argininium residue is_a: CHEBI:33727 ! canonical amino-acid residue cation relationship: is_conjugate_acid_of CHEBI:29952 ! L-arginine residue relationship: is_enantiomer_of CHEBI:29966 ! D-argininium residue relationship: is_substituent_group_from CHEBI:32682 ! L-argininium(1+) [Term] id: CHEBI:29966 name: D-argininium residue synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] synonym: "D-ArgH(+)" RELATED [ChEBI:] synonym: "D-argininium residue" EXACT [JCBN:] is_a: CHEBI:32699 ! argininium residue relationship: is_conjugate_acid_of CHEBI:29953 ! D-arginine residue relationship: is_enantiomer_of CHEBI:29965 ! L-argininium residue relationship: is_substituent_group_from CHEBI:32689 ! D-argininium(1+) [Term] id: CHEBI:29967 name: L-lysine residue synonym: "-Lys-" RELATED [JCBN:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "K" RELATED [JCBN:] synonym: "L-lysine" RELATED [RESID:] synonym: "L-lysine base residue" RELATED [JCBN:] synonym: "L-lysine residue" EXACT [JCBN:] synonym: "L-lysyl" RELATED [ChEBI:] synonym: "Lys" RELATED [JCBN:] xref: RESID:AA0012 "RESID" is_a: CHEBI:32568 ! lysine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_conjugate_base_of CHEBI:29969 ! L-lysinium residue relationship: is_enantiomer_of CHEBI:29968 ! D-lysine residue relationship: is_substituent_group_from CHEBI:18019 ! L-lysine [Term] id: CHEBI:29968 name: D-lysine residue synonym: "-D-Lys-" RELATED [JCBN:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "D-Lys" RELATED [JCBN:] synonym: "D-lysine base residue" RELATED [JCBN:] synonym: "D-lysine residue" EXACT [JCBN:] synonym: "DLys" RELATED [JCBN:] is_a: CHEBI:32568 ! lysine residue relationship: is_conjugate_base_of CHEBI:29970 ! D-lysinium residue relationship: is_enantiomer_of CHEBI:29967 ! L-lysine residue relationship: is_substituent_group_from CHEBI:16855 ! D-lysine [Term] id: CHEBI:29969 name: L-lysinium residue synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "L-lysinium residue" EXACT [JCBN:] synonym: "LysH(+)" RELATED [ChEBI:] is_a: CHEBI:32579 ! lysinium residue is_a: CHEBI:33727 ! canonical amino-acid residue cation relationship: is_conjugate_acid_of CHEBI:29967 ! L-lysine residue relationship: is_enantiomer_of CHEBI:29970 ! D-lysinium residue relationship: is_substituent_group_from CHEBI:32551 ! L-lysinium(1+) [Term] id: CHEBI:29970 name: D-lysinium residue synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "D-LysH(+)" RELATED [ChEBI:] synonym: "D-lysinium residue" EXACT [JCBN:] is_a: CHEBI:32579 ! lysinium residue relationship: is_conjugate_acid_of CHEBI:29968 ! D-lysine residue relationship: is_enantiomer_of CHEBI:29969 ! L-lysinium residue relationship: is_substituent_group_from CHEBI:32557 ! D-lysinium(1+) [Term] id: CHEBI:29972 name: L-glutamic acid residue synonym: "-Glu-" RELATED [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [RESID:] synonym: "E" RELATED [JCBN:] synonym: "Glu" RELATED [JCBN:] synonym: "L-glutamic acid" RELATED [RESID:] synonym: "L-glutamic acid residue" EXACT [JCBN:] synonym: "L-glutamic residue" RELATED [JCBN:] synonym: "L-glutamyl" RELATED [ChEBI:] xref: RESID:AA0006 "RESID" is_a: CHEBI:32483 ! glutamic acid residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_conjugate_acid_of CHEBI:29973 ! L-glutamate residue relationship: is_enantiomer_of CHEBI:48096 ! D-glutamic acid residue relationship: is_substituent_group_from CHEBI:16015 ! L-glutamic acid [Term] id: CHEBI:29973 name: L-glutamate residue synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "Glu(-)" RELATED [ChEBI:] synonym: "L-glutamate residue" EXACT [JCBN:] is_a: CHEBI:32484 ! glutamate residue is_a: CHEBI:33726 ! canonical amino-acid residue anion relationship: is_conjugate_base_of CHEBI:29972 ! L-glutamic acid residue relationship: is_enantiomer_of CHEBI:29974 ! D-glutamate residue [Term] id: CHEBI:29974 name: D-glutamate residue synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "D-Glu(-)" RELATED [ChEBI:] synonym: "D-glutamate residue" EXACT [JCBN:] is_a: CHEBI:32484 ! glutamate residue relationship: is_conjugate_base_of CHEBI:48096 ! D-glutamic acid residue relationship: is_enantiomer_of CHEBI:29973 ! L-glutamate residue [Term] id: CHEBI:29976 name: D-tyrosine residue synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] synonym: "D-Tyr" RELATED [JCBN:] synonym: "D-tyrosine acid residue" RELATED [JCBN:] synonym: "D-tyrosine residue" EXACT [JCBN:] synonym: "D-tyrosyl" RELATED [ChEBI:] synonym: "DTyr" RELATED [JCBN:] is_a: CHEBI:32789 ! tyrosine residue relationship: is_enantiomer_of CHEBI:46858 ! L-tyrosine residue relationship: is_substituent_group_from CHEBI:28479 ! D-tyrosine [Term] id: CHEBI:29977 name: L-tyrosinate residue synonym: "-Tyr(-)-" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] synonym: "L-tyrosinate residue" EXACT [JCBN:] synonym: "Tyr(-)" RELATED [ChEBI:] is_a: CHEBI:32790 ! tyrosinate residue relationship: is_enantiomer_of CHEBI:29978 ! D-tyrosinate residue [Term] id: CHEBI:29978 name: D-tyrosinate residue synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] synonym: "D-Tyr(-)" RELATED [ChEBI:] synonym: "D-tyrosinate residue" EXACT [JCBN:] is_a: CHEBI:32790 ! tyrosinate residue relationship: is_enantiomer_of CHEBI:29977 ! L-tyrosinate residue [Term] id: CHEBI:29979 name: L-histidine residue synonym: "-His-" RELATED [JCBN:] synonym: "C6H7N3O" RELATED FORMULA [RESID:] synonym: "H" RELATED [JCBN:] synonym: "His" RELATED [JCBN:] synonym: "L-histidine" RELATED [RESID:] synonym: "L-histidine base residue" RELATED [JCBN:] synonym: "L-histidine residue" EXACT [JCBN:] synonym: "L-histidyl" RELATED [ChEBI:] xref: RESID:AA0009 "RESID" is_a: CHEBI:32535 ! histidine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_conjugate_base_of CHEBI:29982 ! L-histidinium residue relationship: is_enantiomer_of CHEBI:29980 ! D-histidine residue relationship: is_substituent_group_from CHEBI:15971 ! L-histidine [Term] id: CHEBI:29980 name: D-histidine residue synonym: "-D-His-" RELATED [JCBN:] synonym: "C6H7N3O" RELATED FORMULA [ChEBI:] synonym: "D-His" RELATED [ChEBI:] synonym: "D-histidine base residue" RELATED [JCBN:] synonym: "D-histidine residue" EXACT [JCBN:] synonym: "D-histidyl" RELATED [ChEBI:] synonym: "DHis" RELATED [ChEBI:] is_a: CHEBI:32535 ! histidine residue relationship: is_conjugate_base_of CHEBI:29981 ! D-histidinium residue relationship: is_enantiomer_of CHEBI:29979 ! L-histidine residue relationship: is_substituent_group_from CHEBI:27947 ! D-histidine [Term] id: CHEBI:29981 name: D-histidinium residue synonym: "-D-HisH(+)-" RELATED [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] synonym: "D-HisH(+)" RELATED [JCBN:] synonym: "D-histidinium residue" EXACT [JCBN:] is_a: CHEBI:32536 ! histidinium residue relationship: is_conjugate_acid_of CHEBI:29980 ! D-histidine residue relationship: is_enantiomer_of CHEBI:29982 ! L-histidinium residue relationship: is_substituent_group_from CHEBI:32526 ! D-histidinium(1+) [Term] id: CHEBI:29982 name: L-histidinium residue synonym: "-HisH(+)-" RELATED [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] synonym: "HisH(+)" RELATED [JCBN:] synonym: "L-histidinium residue" EXACT [JCBN:] is_a: CHEBI:32536 ! histidinium residue is_a: CHEBI:33727 ! canonical amino-acid residue cation relationship: is_conjugate_acid_of CHEBI:29979 ! L-histidine residue relationship: is_enantiomer_of CHEBI:29981 ! D-histidinium residue relationship: is_substituent_group_from CHEBI:32513 ! L-histidinium(1+) [Term] id: CHEBI:29984 name: D-methionine residue synonym: "-D-Met-" RELATED [JCBN:] synonym: "C5H9NOS" RELATED FORMULA [RESID:] synonym: "D-Met" RELATED [JCBN:] synonym: "D-methionine residue" EXACT [JCBN:] synonym: "D-methionyl" RELATED [ChEBI:] synonym: "DMet" RELATED [JCBN:] xref: RESID:AA0193 "RESID" is_a: CHEBI:32648 ! methionine residue relationship: is_enantiomer_of CHEBI:16044 ! L-methionine residue relationship: is_substituent_group_from CHEBI:16867 ! D-methionine [Term] id: CHEBI:29985 name: L-glutamate(1-) alt_id: CHEBI:13107 alt_id: CHEBI:21301 alt_id: CHEBI:217610 def: "A glutamate(1-) that has formula C5H8NO4." [] synonym: "(2S)-2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "[NH3+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-ADMXCXHSDG" RELATED InChIKey [ChEBI:] synonym: "L-glutamate" RELATED [ChEBI:] synonym: "L-glutamate(1-)" EXACT [JCBN:] synonym: "L-glutamic acid monoanion" RELATED [JCBN:] synonym: "L-glutamic acid, ion(1-)" RELATED [ChemIDplus:] xref: ChemIDplus:11070-68-1 "CAS Registry Number" xref: Gmelin:936654 "Gmelin Registry Number" is_a: CHEBI:14321 ! glutamate(1-) relationship: has_role CHEBI:24319 ! glutamine synthetase inhibitor relationship: is_conjugate_acid_of CHEBI:29988 ! L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:16015 ! L-glutamic acid relationship: is_enantiomer_of CHEBI:29986 ! D-glutamate(1-) [Term] id: CHEBI:29986 name: D-glutamate(1-) alt_id: CHEBI:12979 alt_id: CHEBI:21022 alt_id: CHEBI:216474 def: "A glutamate(1-) that has formula C5H8NO4." [] synonym: "(2R)-2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "[NH3+][C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "D-glutamate(1-)" EXACT [JCBN:] synonym: "D-glutamic acid monoanion" RELATED [JCBN:] synonym: "hydrogen D-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1/fC5H8NO4/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-RRZKIOJQDS" RELATED InChIKey [ChEBI:] xref: Beilstein:8319427 "Beilstein Registry Number" is_a: CHEBI:14321 ! glutamate(1-) relationship: is_conjugate_acid_of CHEBI:29989 ! D-glutamate(2-) relationship: is_conjugate_base_of CHEBI:15966 ! D-glutamic acid relationship: is_conjugate_base_of CHEBI:216265 ! 2-Amino-pentanedioic acid relationship: is_enantiomer_of CHEBI:29985 ! L-glutamate(1-) [Term] id: CHEBI:29987 name: glutamate(2-) alt_id: CHEBI:262349 def: "An alpha-amino-acid anion that has formula C5H7NO4." [] synonym: "2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamate(2-)" EXACT [JCBN:] synonym: "glutamic acid dianion" RELATED [JCBN:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/fC5H7NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-BXYMTUEKCQ" RELATED InChIKey [ChEBI:] synonym: "NC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4134100 "Beilstein Registry Number" xref: Gmelin:327903 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:14321 ! glutamate(1-) [Term] id: CHEBI:29988 name: L-glutamate(2-) def: "A glutamate(2-) that has formula C5H7NO4." [] synonym: "(2S)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1/fC5H7NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-GBPWFEBEDC" RELATED InChIKey [ChEBI:] synonym: "L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamate(2-)" EXACT [JCBN:] synonym: "L-glutamic acid dianion" RELATED [JCBN:] synonym: "N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:327905 "Gmelin Registry Number" is_a: CHEBI:29987 ! glutamate(2-) relationship: is_conjugate_base_of CHEBI:29985 ! L-glutamate(1-) relationship: is_enantiomer_of CHEBI:29989 ! D-glutamate(2-) [Term] id: CHEBI:29989 name: D-glutamate(2-) def: "A glutamate(2-) that has formula C5H7NO4." [] synonym: "(2R)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "D-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamate(2-)" EXACT [JCBN:] synonym: "D-glutamic acid dianion" RELATED [JCBN:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1/fC5H7NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHUUTDBJXJRKMK-VQVCWAAVDV" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:8143000 "Beilstein Registry Number" xref: Gmelin:327904 "Gmelin Registry Number" is_a: CHEBI:29987 ! glutamate(2-) relationship: is_conjugate_base_of CHEBI:29986 ! D-glutamate(1-) relationship: is_enantiomer_of CHEBI:29988 ! L-glutamate(2-) [Term] id: CHEBI:2999 name: bayogenin 3-O-cellobioside def: "A cellobioside that has formula C42H68O15." [] synonym: "3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Bayogenin 3-O-cellobioside" EXACT [KEGG COMPOUND:] synonym: "C42H68O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1/f/h52H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQPGGSOQFNPVJI-GLGSYJPBDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:92622-05-4 "CAS Registry Number" xref: KEGG COMPOUND:C08932 "KEGG COMPOUND" is_a: CHEBI:50485 ! cellobioside relationship: has_functional_parent CHEBI:50481 ! bayogenin [Term] id: CHEBI:29990 name: D-aspartate(1-) alt_id: CHEBI:12918 alt_id: CHEBI:20919 alt_id: CHEBI:526186 def: "An aspartate(1-) that has formula C4H6NO4." [] synonym: "(2R)-2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "(2R)-2-ammoniosuccinate" RELATED [ChEBI:] synonym: "[NH3+][C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "D-aspartate(1-)" EXACT [JCBN:] synonym: "D-aspartic acid monoanion" RELATED [JCBN:] synonym: "hydrogen D-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1/fC4H6NO4/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-WISMWORQDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:8316944 "Beilstein Registry Number" is_a: CHEBI:35391 ! aspartate(1-) relationship: is_conjugate_acid_of CHEBI:29994 ! D-aspartate(2-) relationship: is_conjugate_base_of CHEBI:17364 ! D-aspartic acid relationship: is_enantiomer_of CHEBI:29991 ! L-aspartate(1-) [Term] id: CHEBI:29991 name: L-aspartate(1-) alt_id: CHEBI:13085 alt_id: CHEBI:21244 alt_id: CHEBI:352466 alt_id: CHEBI:526187 def: "An aspartate(1-) that has formula C4H6NO4." [] synonym: "(2S)-2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "(2S)-2-ammoniosuccinate" RELATED [ChEBI:] synonym: "[NH3+][C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-AEQHVPBFDA" RELATED InChIKey [ChEBI:] synonym: "L-aspartate" RELATED [ChEBI:] synonym: "L-aspartate(1-)" EXACT [JCBN:] synonym: "L-aspartic acid monoanion" RELATED [JCBN:] xref: Gmelin:327374 "Gmelin Registry Number" is_a: CHEBI:35391 ! aspartate(1-) relationship: is_conjugate_acid_of CHEBI:29993 ! L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:17053 ! L-aspartic acid relationship: is_enantiomer_of CHEBI:29990 ! D-aspartate(1-) [Term] id: CHEBI:29993 name: L-aspartate(2-) def: "An aspartate(2-) that has formula C4H5NO4." [] synonym: "(2S)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminosuccinate" RELATED [ChEBI:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1/fC4H5NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-JSHQFJBSDO" RELATED InChIKey [ChEBI:] synonym: "L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartate(2-)" EXACT [JCBN:] synonym: "L-aspartic acid dianion" RELATED [JCBN:] synonym: "N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4133557 "Beilstein Registry Number" xref: Gmelin:327367 "Gmelin Registry Number" is_a: CHEBI:29995 ! aspartate(2-) relationship: is_conjugate_base_of CHEBI:29991 ! L-aspartate(1-) relationship: is_enantiomer_of CHEBI:29994 ! D-aspartate(2-) [Term] id: CHEBI:29994 name: D-aspartate(2-) def: "An aspartate(2-) that has formula C4H5NO4." [] synonym: "(2R)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-aminosuccinate" RELATED [ChEBI:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "D-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartate(2-)" EXACT [JCBN:] synonym: "D-aspartic acid dianion" RELATED [JCBN:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1/fC4H5NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-QLOUKRIUDZ" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:327368 "Gmelin Registry Number" is_a: CHEBI:29995 ! aspartate(2-) relationship: is_conjugate_base_of CHEBI:29990 ! D-aspartate(1-) relationship: is_enantiomer_of CHEBI:29993 ! L-aspartate(2-) [Term] id: CHEBI:29995 name: aspartate(2-) def: "An alpha-amino-acid anion that has formula C4H5NO4." [] synonym: "2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminosuccinate" RELATED [ChEBI:] synonym: "aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartate(2-)" EXACT [JCBN:] synonym: "aspartic acid dianion" RELATED [JCBN:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/fC4H5NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-DSQJHJPUCR" RELATED InChIKey [ChEBI:] synonym: "NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:35391 ! aspartate(1-) [Term] id: CHEBI:29996 name: D-phenylalanine residue synonym: "-D-Phe-" RELATED [JCBN:] synonym: "C9H9NO" RELATED FORMULA [RESID:] synonym: "D-Phe" RELATED [JCBN:] synonym: "D-phenylalanine" RELATED [RESID:] synonym: "D-phenylalanine residue" EXACT [JCBN:] synonym: "D-phenylalanyl" RELATED [ChEBI:] synonym: "DPhe" RELATED [JCBN:] xref: RESID:AA0194 "RESID" is_a: CHEBI:32503 ! phenylalanine residue relationship: is_enantiomer_of CHEBI:29997 ! L-phenylalanine residue relationship: is_substituent_group_from CHEBI:16998 ! D-phenylalanine [Term] id: CHEBI:29997 name: L-phenylalanine residue synonym: "-Phe-" RELATED [JCBN:] synonym: "C9H9NO" RELATED FORMULA [RESID:] synonym: "F" RELATED [JCBN:] synonym: "L-phenylalanine" RELATED [RESID:] synonym: "L-phenylalanine residue" EXACT [JCBN:] synonym: "L-phenylalanyl" RELATED [ChEBI:] synonym: "Phe" RELATED [JCBN:] xref: RESID:AA0014 "RESID" is_a: CHEBI:32503 ! phenylalanine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:29996 ! D-phenylalanine residue relationship: is_substituent_group_from CHEBI:17295 ! L-phenylalanine [Term] id: CHEBI:29998 name: D-serine residue synonym: "-D-Ser-" RELATED [JCBN:] synonym: "C3H5NO2" RELATED FORMULA [RESID:] synonym: "D-Ser" RELATED [JCBN:] synonym: "D-serine" RELATED [RESID:] synonym: "D-serine residue" EXACT [JCBN:] synonym: "D-seryl" RELATED [ChEBI:] synonym: "DSer" RELATED [JCBN:] xref: RESID:AA0195 "RESID" is_a: CHEBI:32848 ! serine residue relationship: is_enantiomer_of CHEBI:29999 ! L-serine residue relationship: is_substituent_group_from CHEBI:16523 ! D-serine [Term] id: CHEBI:29999 name: L-serine residue synonym: "-Ser-" RELATED [JCBN:] synonym: "C3H5NO2" RELATED FORMULA [RESID:] synonym: "L-serine" RELATED [RESID:] synonym: "L-serine residue" EXACT [JCBN:] synonym: "L-seryl" RELATED [ChEBI:] synonym: "S" RELATED [JCBN:] synonym: "Ser" RELATED [JCBN:] xref: RESID:AA0016 "RESID" is_a: CHEBI:32848 ! serine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:29998 ! D-serine residue relationship: is_substituent_group_from CHEBI:17115 ! L-serine [Term] id: CHEBI:300 name: (R)-(+)-alpha-terpineol def: "An alpha-terpineol that has formula C10H18O." [] synonym: "(+)-p-menth-1-en-8-ol" RELATED [ChEBI:] synonym: "(1R)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "(4R)-p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-alpha-Terpineol" EXACT [KEGG COMPOUND:] synonym: "(R)-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol" RELATED [ChemIDplus:] synonym: "2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCC(C)=CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUOACPNHFRMFPN-VIFPVBQEBF" RELATED InChIKey [ChEBI:] xref: Beilstein:2041428 "Beilstein Registry Number" xref: Beilstein:5729447 "Beilstein Registry Number" xref: ChemIDplus:7785-53-7 "CAS Registry Number" xref: KEGG COMPOUND:7785-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C09902 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090028 "LIPID MAPS instance" is_a: CHEBI:22469 ! alpha-terpineol relationship: is_enantiomer_of CHEBI:128 ! (S)-(-)-alpha-terpineol [Term] id: CHEBI:3000 name: beauvericin alt_id: CHEBI:521150 def: "A cyclodepsipeptide that has formula C45H57N3O9." [] synonym: "(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone" RELATED [IUPAC:] synonym: "Beauvericin" EXACT [KEGG COMPOUND:] synonym: "C45H57N3O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYSCAQFHASJXRS-FFCOJMSVBB" RELATED InChIKey [ChEBI:] xref: Beilstein:5223711 "Beilstein Registry Number" xref: ChemIDplus:26048-05-5 "CAS Registry Number" xref: KEGG COMPOUND:26048-05-5 "CAS Registry Number" xref: KEGG COMPOUND:C11590 "KEGG COMPOUND" is_a: CHEBI:35213 ! cyclodepsipeptide relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:30000 name: L-selenocysteine residue synonym: "-Sec-" RELATED [JCBN:] synonym: "C3H5NOSe" RELATED FORMULA [RESID:] synonym: "L-selenocysteine" RELATED [RESID:] synonym: "L-selenocysteine acid residue" RELATED [JCBN:] synonym: "L-selenocysteine residue" EXACT [JCBN:] synonym: "L-selenocysteinyl" RELATED [ChEBI:] synonym: "SE_CYS" RELATED [UniProt:] synonym: "Sec" RELATED [JCBN:] synonym: "SeCys" RELATED [ChEBI:] synonym: "U" RELATED [JCBN:] xref: RESID:AA0022 "RESID" is_a: CHEBI:32757 ! selenocysteine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_conjugate_acid_of CHEBI:30003 ! L-selenocysteinate residue relationship: is_enantiomer_of CHEBI:30002 ! D-selenocysteine residue relationship: is_substituent_group_from CHEBI:16633 ! L-selenocysteine [Term] id: CHEBI:30001 name: D-selenocysteine def: "A selenocysteine that has formula C3H7NO2Se." [] synonym: "(2S)-2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:] synonym: "D-Selenocystein" RELATED [ChEBI:] synonym: "D-selenocysteine" EXACT [JCBN:] synonym: "D-Selenozystein" RELATED [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-FIXCMCSDDP" RELATED InChIKey [ChEBI:] synonym: "N[C@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6965000 "Beilstein Registry Number" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:9093 ! selenocysteine relationship: is_conjugate_acid_of CHEBI:32747 ! D-selenocysteinate(1-) relationship: is_conjugate_base_of CHEBI:32751 ! D-selenocysteinium relationship: is_enantiomer_of CHEBI:16633 ! L-selenocysteine [Term] id: CHEBI:30002 name: D-selenocysteine residue synonym: "-D-Sec-" RELATED [JCBN:] synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:] synonym: "D-Sec" RELATED [JCBN:] synonym: "D-selenocysteine acid residue" RELATED [JCBN:] synonym: "D-selenocysteine residue" EXACT [JCBN:] synonym: "D-selenocysteinyl" RELATED [ChEBI:] synonym: "DSec" RELATED [JCBN:] is_a: CHEBI:32757 ! selenocysteine residue relationship: is_conjugate_acid_of CHEBI:30004 ! D-selenocysteinate residue relationship: is_enantiomer_of CHEBI:30000 ! L-selenocysteine residue relationship: is_substituent_group_from CHEBI:30001 ! D-selenocysteine [Term] id: CHEBI:30003 name: L-selenocysteinate residue synonym: "-Sec(-)-" RELATED [ChEBI:] synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] synonym: "L-selenocysteinate residue" EXACT [JCBN:] synonym: "Sec(-)" RELATED [ChEBI:] is_a: CHEBI:32758 ! selenocysteinate residue is_a: CHEBI:33726 ! canonical amino-acid residue anion relationship: is_conjugate_base_of CHEBI:30000 ! L-selenocysteine residue relationship: is_enantiomer_of CHEBI:30004 ! D-selenocysteinate residue [Term] id: CHEBI:30004 name: D-selenocysteinate residue synonym: "-D-Sec(-)-" RELATED [ChEBI:] synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] synonym: "D-Sec(-)" RELATED [ChEBI:] synonym: "D-selenocysteinate residue" EXACT [JCBN:] synonym: "DSec(-)" RELATED [ChEBI:] is_a: CHEBI:32758 ! selenocysteinate residue relationship: is_conjugate_base_of CHEBI:30002 ! D-selenocysteine residue relationship: is_enantiomer_of CHEBI:30003 ! L-selenocysteinate residue [Term] id: CHEBI:30005 name: D-leucine residue synonym: "-D-Leu-" RELATED [JCBN:] synonym: "C6H11NO" RELATED FORMULA [RESID:] synonym: "D-Leu" RELATED [JCBN:] synonym: "D-leucine" RELATED [RESID:] synonym: "D-leucine residue" EXACT [JCBN:] synonym: "D-leucyl" RELATED [ChEBI:] synonym: "DLeu" RELATED [JCBN:] xref: RESID:AA0197 "RESID" is_a: CHEBI:32630 ! leucine residue relationship: is_enantiomer_of CHEBI:30006 ! L-leucine residue relationship: is_substituent_group_from CHEBI:28225 ! D-leucine [Term] id: CHEBI:30006 name: L-leucine residue synonym: "-Leu-" RELATED [JCBN:] synonym: "C6H11NO" RELATED FORMULA [RESID:] synonym: "L" RELATED [JCBN:] synonym: "L-leucine" RELATED [RESID:] synonym: "L-leucine residue" EXACT [JCBN:] synonym: "L-leucyl" RELATED [ChEBI:] synonym: "Leu" RELATED [JCBN:] xref: RESID:AA0011 "RESID" is_a: CHEBI:32630 ! leucine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:30005 ! D-leucine residue relationship: is_substituent_group_from CHEBI:15603 ! L-leucine [Term] id: CHEBI:30007 name: D-alloisoleucine residue synonym: "C6H11NO" RELATED FORMULA [RESID:] synonym: "D-allo-isoleucine" RELATED [RESID:] synonym: "D-alloisoleucine residue" EXACT [JCBN:] synonym: "D-alloisoleucyl" RELATED [ChEBI:] xref: RESID:AA0192 "RESID" is_a: CHEBI:35848 ! alloisoleucine residue relationship: is_enantiomer_of CHEBI:30008 ! L-alloisoleucine residue relationship: is_substituent_group_from CHEBI:20899 ! D-alloisoleucine [Term] id: CHEBI:30008 name: L-alloisoleucine residue synonym: "C6H11NO" RELATED FORMULA [ChEBI:] synonym: "L-alloisoleucine residue" EXACT [JCBN:] synonym: "L-alloisoleucyl" RELATED [ChEBI:] is_a: CHEBI:35848 ! alloisoleucine residue relationship: is_enantiomer_of CHEBI:30007 ! D-alloisoleucine residue relationship: is_substituent_group_from CHEBI:43433 ! L-alloisoleucine [Term] id: CHEBI:30009 name: L-isoleucine residue synonym: "-Ile-" RELATED [JCBN:] synonym: "C6H11NO" RELATED FORMULA [RESID:] synonym: "I" RELATED [JCBN:] synonym: "Ile" RELATED [JCBN:] synonym: "L-isoleucine" RELATED [RESID:] synonym: "L-isoleucine residue" EXACT [JCBN:] synonym: "L-isoleucyl" RELATED [ChEBI:] xref: RESID:AA0010 "RESID" is_a: CHEBI:32615 ! isoleucine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:30010 ! D-isoleucine residue relationship: is_substituent_group_from CHEBI:17191 ! L-isoleucine [Term] id: CHEBI:3001 name: beclomethasone alt_id: CHEBI:553828 synonym: "(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "9alpha-chloro-16beta-methylprednisolone" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "Beclomethasone" EXACT [KEGG COMPOUND:] synonym: "C22H29ClO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBMKJKDGKREAPL-DVTGEIKXBF" RELATED InChIKey [ChEBI:] xref: Beilstein:5640546 "Beilstein Registry Number" xref: ChemIDplus:4419-39-0 "CAS Registry Number" xref: KEGG COMPOUND:4419-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C06842 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:8378 ! prednisolone [Term] id: CHEBI:30010 name: D-isoleucine residue synonym: "-D-Ile-" RELATED [JCBN:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] synonym: "D-Ile" RELATED [JCBN:] synonym: "D-isoleucine residue" EXACT [JCBN:] synonym: "D-isoleucyl" RELATED [ChEBI:] synonym: "DIle" RELATED [JCBN:] is_a: CHEBI:32615 ! isoleucine residue relationship: is_enantiomer_of CHEBI:30009 ! L-isoleucine residue relationship: is_substituent_group_from CHEBI:27730 ! D-isoleucine [Term] id: CHEBI:30011 name: L-glutamine residue synonym: "-Gln-" RELATED [JCBN:] synonym: "C5H8N2O2" RELATED FORMULA [RESID:] synonym: "Gln" RELATED [JCBN:] synonym: "Glu(NH2)" RELATED [ChEBI:] synonym: "L-glutamine" RELATED [RESID:] synonym: "L-glutamine residue" EXACT [JCBN:] synonym: "L-glutaminyl" RELATED [ChEBI:] synonym: "Q" RELATED [JCBN:] xref: RESID:AA0007 "RESID" is_a: CHEBI:32677 ! glutamine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:48097 ! D-glutamine residue relationship: is_substituent_group_from CHEBI:18050 ! L-glutamine [Term] id: CHEBI:30013 name: L-threonine residue synonym: "-Thr-" RELATED [JCBN:] synonym: "C4H7NO2" RELATED FORMULA [RESID:] synonym: "L-threonine" RELATED [RESID:] synonym: "L-threonine residue" EXACT [JCBN:] synonym: "L-threonyl" RELATED [ChEBI:] synonym: "T" RELATED [JCBN:] synonym: "Thr" RELATED [JCBN:] xref: RESID:AA0017 "RESID" is_a: CHEBI:32835 ! threonine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:30014 ! D-threonine residue relationship: is_substituent_group_from CHEBI:16857 ! L-threonine [Term] id: CHEBI:30014 name: D-threonine residue synonym: "-D-Thr-" RELATED [JCBN:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "D-Thr" RELATED [JCBN:] synonym: "D-threonine residue" EXACT [JCBN:] synonym: "D-threonyl" RELATED [ChEBI:] synonym: "DThr" RELATED [ChEBI:] is_a: CHEBI:32835 ! threonine residue relationship: is_enantiomer_of CHEBI:30013 ! L-threonine residue relationship: is_substituent_group_from CHEBI:16398 ! D-threonine [Term] id: CHEBI:30015 name: L-valine residue synonym: "-Val-" RELATED [JCBN:] synonym: "C5H9NO" RELATED FORMULA [RESID:] synonym: "L-valine" RELATED [RESID:] synonym: "L-valine residue" EXACT [JCBN:] synonym: "L-valyl" RELATED [ChEBI:] synonym: "V" RELATED [JCBN:] synonym: "Val" RELATED [JCBN:] xref: RESID:AA0020 "RESID" is_a: CHEBI:32861 ! valine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:50328 ! D-valine residue relationship: is_substituent_group_from CHEBI:16414 ! L-valine [Term] id: CHEBI:30018 name: D-proline residue synonym: "-D-Pro-" RELATED [JCBN:] synonym: "C5H7NO" RELATED FORMULA [ChEBI:] synonym: "D-Pro" RELATED [JCBN:] synonym: "D-proline residue" EXACT [JCBN:] synonym: "D-prolyl" RELATED [ChEBI:] synonym: "DPro" RELATED [JCBN:] is_a: CHEBI:32874 ! proline residue relationship: is_enantiomer_of CHEBI:50342 ! L-proline residue relationship: is_substituent_group_from CHEBI:16313 ! D-proline [Term] id: CHEBI:30019 name: L-selenomethionine residue synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:] synonym: "L-selenomethionine residue" EXACT [JCBN:] synonym: "L-selenomethionyl" RELATED [ChEBI:] synonym: "Sem" RELATED [JCBN:] is_a: CHEBI:33708 ! amino-acid residue relationship: is_enantiomer_of CHEBI:30020 ! D-selenomethionine residue relationship: is_substituent_group_from CHEBI:30021 ! L-selenomethionine [Term] id: CHEBI:3002 name: beclomethasone dipropionate synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "9-chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "beclometasone 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "Beclometasone dipropionate" RELATED [KEGG COMPOUND:] synonym: "Beclomethasone dipropionate" EXACT [KEGG COMPOUND:] synonym: "C28H37ClO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUVIULQEHSCUHY-XYWKZLDCBO" RELATED InChIKey [ChEBI:] xref: Beilstein:3638107 "Beilstein Registry Number" xref: ChemIDplus:5534-09-8 "CAS Registry Number" xref: KEGG COMPOUND:5534-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C07813 "KEGG COMPOUND" xref: KEGG DRUG:D00689 "KEGG DRUG" relationship: has_functional_parent CHEBI:3001 ! beclomethasone relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:30020 name: D-selenomethionine residue synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:] synonym: "D-selenomethionine residue" EXACT [JCBN:] synonym: "D-selenomethionyl" RELATED [ChEBI:] synonym: "D-Sem" RELATED [JCBN:] synonym: "DSem" RELATED [JCBN:] is_a: CHEBI:33708 ! amino-acid residue relationship: is_enantiomer_of CHEBI:30019 ! L-selenomethionine residue relationship: is_substituent_group_from CHEBI:30022 ! D-selenomethionine [Term] id: CHEBI:30021 name: L-selenomethionine alt_id: CHEBI:284737 def: "A selenomethionine that has formula C5H11NO2Se." [] synonym: "(2S)-2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFAYQIBOAGBLC-XWEZEGGSDU" RELATED InChIKey [ChEBI:] synonym: "L-selenomethionine" EXACT [JCBN:] synonym: "SELENOMETHIONINE" RELATED [PDBeChem:] xref: PDBeChem:MSE "PDBeChem" is_a: CHEBI:27585 ! selenomethionine relationship: is_enantiomer_of CHEBI:30022 ! D-selenomethionine [Term] id: CHEBI:30022 name: D-selenomethionine def: "A selenomethionine that has formula C5H11NO2Se." [] synonym: "(2R)-2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-selenomethionine" EXACT [JCBN:] synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RJFAYQIBOAGBLC-HWFVJUDGDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:27585 ! selenomethionine relationship: is_enantiomer_of CHEBI:30021 ! L-selenomethionine [Term] id: CHEBI:30023 name: sinapate alt_id: CHEBI:15085 alt_id: CHEBI:26680 def: "A cinnamate that has formula C11H11O5." [] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dimethoxy-4-hydroxycinnamate" RELATED [ChEBI:] synonym: "C11H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+/fC11H11O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCMORTLOPMLEFB-RYMDCYPEDF" RELATED InChIKey [ChEBI:] synonym: "Sinapate" EXACT [KEGG COMPOUND:] is_a: CHEBI:36091 ! cinnamates relationship: is_conjugate_base_of CHEBI:15714 ! sinapic acid [Term] id: CHEBI:30024 name: hexaaquasodium(1+) def: "A sodium coordination entity that has formula H12NaO6." [] synonym: "[H][O]([H])[Na+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Na(OH2)6](+)" RELATED [ChEBI:] synonym: "H12NaO6" RELATED FORMULA [PDBeChem:] synonym: "hexaaquasodium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquasodium(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Na.6H2O/h;6*1H2/q+1;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GWBHWYLJIZSBDX-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "SODIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:] xref: Gmelin:486146 "Gmelin Registry Number" xref: PDBeChem:NA6 "PDBeChem" is_a: CHEBI:35838 ! sodium coordination entity [Term] id: CHEBI:30027 name: hexaamminecobalt(3+) def: "A cobalt coordination entity that has formula CoH18N6." [] synonym: "[Co(NH3)6](3+)" RELATED [IUPAC:] synonym: "[H][N]([H])([H])[Co+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "COBALT HEXAMMINE ION" RELATED [PDBeChem:] synonym: "CoH18N6" RELATED FORMULA [ChEBI:] synonym: "hexaamminecobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaamminecobalt(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Co.6H3N/h;6*1H3/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DYLMFCCYOUSRTK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:2585 "Gmelin Registry Number" xref: MolBase:80 "MolBase" xref: PDBeChem:NCO "PDBeChem" is_a: CHEBI:33890 ! cobalt coordination entity [Term] id: CHEBI:30028 name: hexaaquacobalt(3+) def: "A cobalt coordination entity that has formula CoH12O6." [] synonym: "[Co(OH2)6](3+)" RELATED [MolBase:] synonym: "[H][O]([H])[Co+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "COBALT ION,6 WATERS COORDINATED" RELATED [PDBeChem:] synonym: "CoH12O6" RELATED FORMULA [ChEBI:] synonym: "hexaaquacobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacobalt(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Co.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SZVWFEVRDOMFNX-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Gmelin:26590 "Gmelin Registry Number" xref: MolBase:32 "MolBase" xref: PDBeChem:OCO "PDBeChem" is_a: CHEBI:33890 ! cobalt coordination entity [Term] id: CHEBI:30030 name: auride(1-) def: "An elemental gold that has formula Au." [] synonym: "[Au-]" RELATED SMILES [ChEBI:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "Au(-)" RELATED [ChEBI:] synonym: "auride" EXACT IUPAC_NAME [IUPAC:] synonym: "auride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLBIBGCHGHXZDD-UHFFFAOYAH" RELATED InChIKey [ChEBI:] is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:33970 ! elemental gold [Term] id: CHEBI:30031 name: succinate(2-) alt_id: CHEBI:150007 alt_id: CHEBI:15125 alt_id: CHEBI:22941 alt_id: CHEBI:26803 def: "A dicarboxylate that has formula C4H4O4." [] synonym: "(-)OOC-CH2-CH2-COO(-)" RELATED [ChEBI:] synonym: "[O-]C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "butanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDYFGRWQOYBRFD-VEZUDAKPCE" RELATED InChIKey [ChEBI:] xref: Beilstein:1863859 "Beilstein Registry Number" xref: ChEBI:c0312 "UM-BBD compID" xref: ChemIDplus:56-14-4 "CAS Registry Number" xref: Gmelin:240255 "Gmelin Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:30779 ! succinate(1-) [Term] id: CHEBI:30032 name: hexaaquamagnesium(2+) def: "A magnesium coordination entity that has formula H12MgO6." [] synonym: "[H][O]([H])[Mg++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Mg(OH2)6](2+)" RELATED [MolBase:] synonym: "H12MgO6" RELATED FORMULA [ChEBI:] synonym: "hexaaquamagnesium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquamagnesium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Mg.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ONBQDOOAOSDMFK-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "MAGNESIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:] xref: MolBase:12 "MolBase" xref: PDBeChem:MO6 "PDBeChem" is_a: CHEBI:33976 ! magnesium coordination entity [Term] id: CHEBI:30033 name: bacteriochlorophyll a alt_id: CHEBI:22685 alt_id: CHEBI:2974 def: "A bacteriochlorophyll that has formula C55H74MgN4O6." [] synonym: "Bacterio-chlorophyll a" RELATED [KEGG COMPOUND:] synonym: "bacteriochlorophyll a" EXACT [JCBN:] synonym: "BACTERIOCHLOROPHYLL A" EXACT [PDBeChem:] synonym: "C55H74MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H]1[C@@H](C)C2=C/c3c(C(C)=O)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DSJXIQQMORJERS-HOCIXSDQDT" RELATED InChIKey [ChEBI:] xref: Beilstein:1208938 "Beilstein Registry Number" xref: Beilstein:6048929 "Beilstein Registry Number" xref: ChemIDplus:17499-98-8 "CAS Registry Number" xref: COMe:MOL000001 "COMe" xref: Gmelin:1489014 "Gmelin Registry Number" xref: KEGG COMPOUND:C11242 "KEGG COMPOUND" xref: PDBeChem:BCL "PDBeChem" is_a: CHEBI:38201 ! bacteriochlorophyll [Term] id: CHEBI:30034 name: (7R,8Z)-bacteriochlorophyll b alt_id: CHEBI:2975 def: "A bacteriochlorophyll b that has formula C55H72MgN4O6." [] synonym: "(7R,8Z)-bacteriochlorophyll b" EXACT [JCBN:] synonym: "Bacterio-chlorophyll b" RELATED [KEGG COMPOUND:] synonym: "C55H72MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C(C)=O)c(C)c6\\C=C7/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)C1=c2n3[Mg]n56)[C@H](C)C/4=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34-,35+,40+,51-;/m1./s1/fC55H72N4O6.Mg/q-2;m/b33-25+,39-13-,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOQHEFLQLMYPZ-VWQUGEKWDD" RELATED InChIKey [ChEBI:] xref: Beilstein:1208905 "Beilstein Registry Number" xref: KEGG COMPOUND:C11243 "KEGG COMPOUND" xref: PDBeChem:BCB "PDBeChem" is_a: CHEBI:22686 ! bacteriochlorophyll b [Term] id: CHEBI:30035 name: heptaaquacalcium(2+) def: "A calcium coordination entity that has formula CaH14O7." [] synonym: "[Ca(OH2)7](2+)" RELATED [ChEBI:] synonym: "[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "CaH14O7" RELATED FORMULA [ChEBI:] synonym: "CALCIUM ION, 7 WATERS COORDINATED" RELATED [PDBeChem:] synonym: "heptaaquacalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "heptaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ca.7H2O/h;7*1H2/q+2;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IKNIPDOCBAOMNN-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: PDBeChem:OC7 "PDBeChem" is_a: CHEBI:50132 ! calcium coordination entity [Term] id: CHEBI:30037 name: taxa-4,11-diene alt_id: CHEBI:15205 alt_id: CHEBI:29686 synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRJSECSOXKQMOD-HQRMLTQVBK" RELATED InChIKey [ChEBI:] synonym: "Taxa-4(5),11(12)-diene" RELATED [KEGG COMPOUND:] synonym: "taxa-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Taxa-4,11-diene" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:163594-75-0 "CAS Registry Number" xref: KEGG COMPOUND:C11894 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104390002 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:36064 ! taxane [Term] id: CHEBI:30038 name: taxa-4(20),11-dien-5alpha-ol alt_id: CHEBI:15203 alt_id: CHEBI:29684 def: "A taxane diterpenoid that has formula C20H32O." [] synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHDGSWAXTYWVOP-TXJVSEOTBF" RELATED InChIKey [ChEBI:] synonym: "Taxa-4(20),11(12)-dien-5alpha-ol" RELATED [KEGG COMPOUND:] synonym: "taxa-4(20),11-dien-5alpha-ol" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:178888-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C11895 "KEGG COMPOUND" is_a: CHEBI:50367 ! taxane diterpenoid [Term] id: CHEBI:30039 name: methanetetrayl group synonym: ">C<" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "methanetetrayl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16183 ! methane [Term] id: CHEBI:30040 name: methanediylidene group synonym: "=C=" RELATED [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "methanediylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16183 ! methane [Term] id: CHEBI:30041 name: taxa-4(20),11-dien-5alpha,13alpha-diol alt_id: CHEBI:15202 alt_id: CHEBI:29682 def: "A taxane diterpenoid that has formula C20H32O2." [] synonym: "[H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16+,17+,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTDWDDILICLAEK-SORZXXQLBC" RELATED InChIKey [ChEBI:] synonym: "Taxa-4(20),11(12)-dien-5alpha,13alpha-diol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:357436-25-0 "CAS Registry Number" xref: KEGG COMPOUND:C11897 "KEGG COMPOUND" is_a: CHEBI:50367 ! taxane diterpenoid [Term] id: CHEBI:30042 name: taxa-4(20),11-dien-5alpha-yl acetate alt_id: CHEBI:15204 alt_id: CHEBI:29685 def: "A taxane diterpenoid that has formula C22H34O2." [] synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)C3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C22H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19-,20-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APIZAZFFQBVSJA-WCCBULMPBJ" RELATED InChIKey [ChEBI:] synonym: "Taxa-4(20),11(12)-dien-5alpha-yl acetate" RELATED [KEGG COMPOUND:] synonym: "taxa-4(20),11-dien-5alpha-yl acetate" EXACT [ChEBI:] xref: KEGG COMPOUND:214628-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C11896 "KEGG COMPOUND" is_a: CHEBI:47622 ! acetate ester is_a: CHEBI:50367 ! taxane diterpenoid [Term] id: CHEBI:30043 name: terephthalate(2-) alt_id: CHEBI:15211 alt_id: CHEBI:26868 def: "A phthalate that has formula C8H4O4." [] synonym: "1,4-benzenedicarboxylate" RELATED [ChemIDplus:] synonym: "1,4-benzenedicarboxylic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "[O-]C(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KKEYFWRCBNTPAC-YGCFTYOTCE" RELATED InChIKey [ChEBI:] xref: Beilstein:3590515 "Beilstein Registry Number" xref: ChEBI:c0184 "UM-BBD compID" xref: ChEBI:C06337 "KEGG COMPOUND" xref: ChemIDplus:3198-30-9 "CAS Registry Number" xref: Gmelin:328024 "Gmelin Registry Number" is_a: CHEBI:26092 ! phthalate relationship: is_conjugate_base_of CHEBI:30801 ! terephthalate(1-) [Term] id: CHEBI:30044 name: vanadium monoxide def: "A vanadium oxide that has formula OV." [] synonym: "InChI=1/O.V" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYSTTGVDIFUAY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O=[V]" RELATED SMILES [ChEBI:] synonym: "OV" RELATED FORMULA [ChEBI:] synonym: "vanadium monooxide" RELATED [IUPAC:] synonym: "vanadium monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "VO" RELATED [IUPAC:] xref: Gmelin:532274 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12035-98-2 "CAS Registry Number" is_a: CHEBI:35174 ! vanadium oxide [Term] id: CHEBI:30045 name: divanadium pentaoxide def: "A vanadium oxide that has formula O5V2." [] synonym: "divanadium pentaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/5O.2V" RELATED InChI [ChEBI:] synonym: "InChIKey=GNTDGMZSJNCJKK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O5V2" RELATED FORMULA [ChEBI:] synonym: "O=[V](=O)O[V](=O)=O" RELATED SMILES [ChEBI:] synonym: "V2O5" RELATED [IUPAC:] synonym: "vanadium(V) oxide" RELATED [IUPAC:] xref: Gmelin:82259 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1314-62-1 "CAS Registry Number" is_a: CHEBI:35174 ! vanadium oxide [Term] id: CHEBI:30046 name: oxidovanadium(2+) def: "A vanadium oxide that has formula OV." [] synonym: "[VO](2+)" RELATED [ChEBI:] synonym: "InChI=1/O.V/q;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MHHDXUNFNAZUGB-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O=[V++]" RELATED SMILES [ChEBI:] synonym: "OV" RELATED FORMULA [ChEBI:] synonym: "oxidovanadium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxovanadium(IV)" RELATED [IUPAC:] synonym: "VO(2+)" RELATED [IUPAC:] xref: Gmelin:647 "Gmelin Registry Number" is_a: CHEBI:35174 ! vanadium oxide [Term] id: CHEBI:30047 name: vanadium dioxide def: "A vanadium oxide that has formula O2V." [] synonym: "[VO2]" RELATED [MolBase:] synonym: "InChI=1/2O.V" RELATED InChI [ChEBI:] synonym: "InChIKey=GRUMUEUJTSXQOI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "O2V" RELATED FORMULA [ChEBI:] synonym: "O=[V]=O" RELATED SMILES [ChEBI:] synonym: "vanadium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "VO2" RELATED [IUPAC:] xref: Gmelin:873472 "Gmelin Registry Number" xref: MolBase:1571 "MolBase" xref: NIST Chemistry WebBook:12036-21-4 "CAS Registry Number" is_a: CHEBI:35174 ! vanadium oxide [Term] id: CHEBI:30048 name: dioxidovanadium(1+) def: "A vanadium oxide that has formula O2V." [] synonym: "[VO2](+)" RELATED [ChEBI:] synonym: "dioxidovanadium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2O.V/q;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAZIGFGVBWJXOL-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "O2V" RELATED FORMULA [ChEBI:] synonym: "O=[V+]=O" RELATED SMILES [ChEBI:] synonym: "VO2(+)" RELATED [IUPAC:] xref: Gmelin:1172 "Gmelin Registry Number" is_a: CHEBI:35174 ! vanadium oxide [Term] id: CHEBI:30049 name: teichoic acid alt_id: CHEBI:26866 alt_id: CHEBI:9431 def: "Bacterial polysaccharides of glycerol phosphate or ribitol phosphate linked via phosphodiester bonds, whose main function is to fortify the cell wall. In some parasites, they serve as a site of attachment to mucosal membranes." [] synonym: "TAs" RELATED [ChEBI:] synonym: "teichoic acid" EXACT [UniProt:] synonym: "teichoic acids" RELATED [ChEBI:] xref: CiteXplore:18327271 "PubMed citation" xref: CiteXplore:19229300 "PubMed citation" xref: CiteXplore:19899094 "PubMed citation" xref: KEGG COMPOUND:C06707 "KEGG COMPOUND" is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:3005 name: belladine alt_id: CHEBI:269468 def: "A phenethylamine alkaloid that has formula C19H25NO3." [] synonym: "Belladine" EXACT [KEGG COMPOUND:] synonym: "C19H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LTXRLUQBZWBCGH-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N-(3,4-dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2817513 "Beilstein Registry Number" xref: KEGG COMPOUND:501-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C08518 "KEGG COMPOUND" is_a: CHEBI:38605 ! phenethylamine alkaloid [Term] id: CHEBI:30050 name: gold(0) def: "An elemental gold that has formula Au." [] synonym: "[Au]" RELATED SMILES [ChEBI:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "Au(0)" RELATED [ChEBI:] synonym: "Aun" RELATED [IUPAC:] synonym: "colloidal gold" RELATED [NIST Chemistry WebBook:] synonym: "gold" EXACT IUPAC_NAME [IUPAC:] synonym: "gold flake" RELATED [NIST Chemistry WebBook:] synonym: "gold leaf" RELATED [NIST Chemistry WebBook:] synonym: "gold(0)" EXACT [IUPAC:] synonym: "InChI=1/Au" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHJSUWPFVWCPO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7440-57-5 "CAS Registry Number" is_a: CHEBI:33970 ! elemental gold [Term] id: CHEBI:30052 name: copper(0) def: "An elemental copper that has formula Cu." [] synonym: "[Cu]" RELATED SMILES [ChEBI:] synonym: "copper" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(0)" EXACT [IUPAC:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "Cu(0)" RELATED [ChEBI:] synonym: "Cun" RELATED [IUPAC:] synonym: "InChI=1/Cu" RELATED InChI [ChEBI:] synonym: "InChIKey=RYGMFSIKBFXOCR-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-50-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-50-8 "CAS Registry Number" is_a: CHEBI:37404 ! elemental copper [Term] id: CHEBI:30054 name: tetrachlorocobaltate(2-) def: "A cobalt coordination entity that has formula Cl4Co." [] synonym: "[CoCl4](2-)" RELATED [IUPAC:] synonym: "Cl4Co" RELATED FORMULA [ChEBI:] synonym: "Cl[Co--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Co/h4*1H;/q;;;;+2/p-4/f4Cl.Co/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XLKRAGJSBZVHDI-KAPXOOOHCR" RELATED InChIKey [ChEBI:] synonym: "tetrachloridocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridocobaltate(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2386 "Gmelin Registry Number" xref: MolBase:85 "MolBase" is_a: CHEBI:33890 ! cobalt coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30055 name: tetrachlorocuprate(2-) def: "A copper coordination entity that has formula Cl4Cu." [] synonym: "[CuCl4](2-)" RELATED [MolBase:] synonym: "Cl4Cu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Cu/h4*1H;/q;;;;+2/p-4/f4Cl.Cu/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VWDWBHOJDWCXAD-FYGCEZCECH" RELATED InChIKey [ChEBI:] synonym: "tetrachloridocuprate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridocuprate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachlorocuprate(2-)" EXACT [ChEBI:] xref: Gmelin:2396 "Gmelin Registry Number" xref: MolBase:240 "MolBase" is_a: CHEBI:37403 ! copper coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30056 name: tetrachloroaurate(1-) def: "A perchlorometallate anion that has formula AuCl4." [] synonym: "[AuCl4](-)" RELATED [IUPAC:] synonym: "AuCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4ClH/h;4*1H/q+3;;;;/p-4/fAu.4Cl/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDLSFRRYNGEBEJ-GJUOVLCRCU" RELATED InChIKey [ChEBI:] synonym: "tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroaurate" RELATED [ChemIDplus:] synonym: "tetrachloroaurate(III)" RELATED [IUPAC:] xref: ChemIDplus:14337-12-3 "CAS Registry Number" xref: Gmelin:164448 "Gmelin Registry Number" xref: Gmelin:68787 "Gmelin Registry Number" xref: MolBase:98 "MolBase" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30057 name: potassium dicyanoaurate(1-) def: "A potassium salt that has formula C2AuKN2." [] synonym: "[K+].N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "C2AuKN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2CN.Au.K/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OQHPFUBKFKRHKZ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "K[Au(CN)2]" RELATED [IUPAC:] synonym: "monopotassium dicyanoaurate" RELATED [ChemIDplus:] synonym: "potassium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:] synonym: "potassium dicyanaurate" RELATED [ChemIDplus:] synonym: "potassium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium dicyanoaurate(I)" RELATED [ChemIDplus:] xref: Beilstein:6235525 "Beilstein Registry Number" xref: ChemIDplus:13967-50-5 "CAS Registry Number" xref: Gmelin:37363 "Gmelin Registry Number" is_a: CHEBI:26218 ! potassium salt relationship: has_part CHEBI:49491 ! dicyanoaurate(1-) [Term] id: CHEBI:30058 name: sodium dicyanoaurate(1-) def: "An organic sodium salt that has formula C2AuN2Na." [] synonym: "[Na+].N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "C2AuN2Na" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2CN.Au.Na/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGYSFIGTWNEYKS-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Na[Au(CN)2]" RELATED [IUPAC:] synonym: "sodium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:] synonym: "sodium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dicyanoaurate" RELATED [ChemIDplus:] synonym: "sodium dicyanoaurate(I)" RELATED [ChemIDplus:] synonym: "sodium gold(I) cyanide" RELATED [ChemIDplus:] xref: ChemIDplus:15280-09-8 "CAS Registry Number" xref: Gmelin:1431729 "Gmelin Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:49491 ! dicyanoaurate(1-) [Term] id: CHEBI:30059 name: potassium hexacyanoferrate(4-) def: "A hexacyanoferrate(4-) salt that has formula C6FeK4N6." [] synonym: "[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C6FeK4N6" RELATED FORMULA [ChEBI:] synonym: "gelbes Blutlaugensalz" RELATED [ChEBI:] synonym: "InChI=1/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCPOWIWGGAATRP-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "K4[Fe(CN)6]" RELATED [IUPAC:] synonym: "Kaliumhexazyanoferrat(II)" RELATED [ChEBI:] synonym: "potassium ferrocyanide" RELATED [ChemIDplus:] synonym: "potassium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapotassium hexacyanoferrate" RELATED [ChemIDplus:] xref: ChemIDplus:13943-58-3 "CAS Registry Number" xref: Gmelin:21495 "Gmelin Registry Number" is_a: CHEBI:26218 ! potassium salt is_a: CHEBI:36294 ! hexacyanoferrate(4-) salt [Term] id: CHEBI:30060 name: potassium hexacyanoferrate(3-) def: "A hexacyanoferrate(3-) salt that has formula C6FeK3N6." [] synonym: "[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C6FeK3N6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIMJFNVDBPUTPB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "K3[Fe(CN)6]" RELATED [IUPAC:] synonym: "Kaliumhexazyanoferrat(III)" RELATED [ChEBI:] synonym: "potassium ferricyanide" RELATED [ChemIDplus:] synonym: "potassium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "red prussiate" RELATED [ChemIDplus:] synonym: "rotes Blutlaugensalz" RELATED [ChEBI:] synonym: "tripotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tripotassium hexacyanoferrate" RELATED [ChemIDplus:] xref: ChemIDplus:13746-66-2 "CAS Registry Number" xref: Gmelin:21683 "Gmelin Registry Number" is_a: CHEBI:26218 ! potassium salt is_a: CHEBI:36296 ! hexacyanoferrate(3-) salt [Term] id: CHEBI:30061 name: sodium hexacyanoferrate(4-) def: "A hexacyanoferrate(4-) salt that has formula C6FeN6Na4." [] synonym: "[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C6FeN6Na4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/6CN.Fe.4Na/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBOWFEZVRNRJBU-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Na4[Fe(CN)6]" RELATED [IUPAC:] synonym: "Natriumhexazyanoferrat(II)" RELATED [ChEBI:] synonym: "sodium ferrocyanide" RELATED [ChemIDplus:] synonym: "sodium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanoferrate(4-)" EXACT [IUPAC:] synonym: "sodium hexacyanoferrate(II)" RELATED [ChemIDplus:] synonym: "tetrasodium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrasodium hexacyanoferrate" RELATED [ChemIDplus:] xref: ChemIDplus:13601-19-9 "CAS Registry Number" is_a: CHEBI:36294 ! hexacyanoferrate(4-) salt [Term] id: CHEBI:30062 name: sodium hexacyanoferrate(3-) def: "A hexacyanoferrate(3-) salt that has formula C6FeN6Na3." [] synonym: "[Na+].[Na+].[Na+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C6FeN6Na3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/6CN.Fe.3Na/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGUMNKICOFGUCP-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Na3[Fe(CN)6]" RELATED [IUPAC:] synonym: "Natriumhexazyanoferrat(III)" RELATED [ChEBI:] synonym: "sodium ferricyanide" RELATED [ChemIDplus:] synonym: "sodium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanoferrate(3-)" EXACT [IUPAC:] synonym: "sodium hexacyanoferrate(III)" RELATED [IUPAC:] synonym: "trisodium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "trisodium hexacyanoferrate" RELATED [ChemIDplus:] xref: ChemIDplus:14217-21-1 "CAS Registry Number" is_a: CHEBI:36296 ! hexacyanoferrate(3-) salt [Term] id: CHEBI:30063 name: thiocyanogen def: "A pseudohalogen that has formula C2N2S2." [] synonym: "(SCN)2" RELATED [ChEBI:] synonym: "bis[(cyanido--C)sulfur](S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2S2" RELATED FORMULA [ChEBI:] synonym: "dicyano disulfide" RELATED [ChemIDplus:] synonym: "Dirhodan" RELATED [ChEBI:] synonym: "disulfanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2N2S2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DTMHTVJOHYTUHE-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N#CSSC#N" RELATED SMILES [ChEBI:] synonym: "NCSSCN" RELATED [IUPAC:] synonym: "thiocyanogen" EXACT [NIST Chemistry WebBook:] xref: Beilstein:1740308 "Beilstein Registry Number" xref: ChemIDplus:505-14-6 "CAS Registry Number" xref: Gmelin:49510 "Gmelin Registry Number" xref: NIST Chemistry WebBook:505-14-6 "CAS Registry Number" is_a: CHEBI:35489 ! organic disulfide is_a: CHEBI:36867 ! pseudohalogen [Term] id: CHEBI:30064 name: dioxidanedicarbonitrile def: "An organic peroxide that has formula C2N2O2." [] synonym: "bis[(cyanido--C)oxygen](O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2O2" RELATED FORMULA [ChEBI:] synonym: "dioxidanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2N2O2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FJFJIUDBNGPBAV-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N#COOC#N" RELATED SMILES [ChEBI:] synonym: "NCOOCN" RELATED [IUPAC:] is_a: CHEBI:18379 ! nitrile is_a: CHEBI:25702 ! organic peroxide [Term] id: CHEBI:30065 name: thioglycolic acid alt_id: CHEBI:26967 alt_id: CHEBI:291582 alt_id: CHEBI:9554 def: "A sulfur-containing carboxylic acid that has formula C2H4O2S." [] synonym: "2-mercaptoacetic acid" RELATED [ChemIDplus:] synonym: "2-thioglycolic acid" RELATED [ChemIDplus:] synonym: "alpha-mercaptoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C2H4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWERGRDVMFNCDR-TULZNQERCI" RELATED InChIKey [ChEBI:] synonym: "Mercaptoacetic acid" RELATED [KEGG COMPOUND:] synonym: "Mercaptoessigsaeure" RELATED [ChEBI:] synonym: "Mercaptoethanoic acid" RELATED [KEGG COMPOUND:] synonym: "Merkaptoessigsaeure" RELATED [ChEBI:] synonym: "OC(=O)CS" RELATED SMILES [ChEBI:] synonym: "sulfanylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFANYLACETIC ACID" RELATED [PDBeChem:] synonym: "Thioglycolic acid" EXACT [KEGG COMPOUND:] synonym: "Thioglykolsaeure" RELATED [ChEBI:] xref: Beilstein:506166 "Beilstein Registry Number" xref: ChemIDplus:68-11-1 "CAS Registry Number" xref: Gmelin:101048 "Gmelin Registry Number" xref: KEGG COMPOUND:68-11-1 "CAS Registry Number" xref: KEGG COMPOUND:C02086 "KEGG COMPOUND" xref: NIST Chemistry WebBook:68-11-1 "CAS Registry Number" xref: PDBeChem:MCR "PDBeChem" is_a: CHEBI:33576 ! sulfur-containing carboxylic acid relationship: is_conjugate_acid_of CHEBI:30066 ! thioglycolate(1-) [Term] id: CHEBI:30066 name: thioglycolate(1-) alt_id: CHEBI:15236 alt_id: CHEBI:26966 def: "A monocarboxylic acid anion that has formula C2H3O2S." [] synonym: "[O-]C(=O)CS" RELATED SMILES [ChEBI:] synonym: "C2H3O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1/fC2H3O2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWERGRDVMFNCDR-GDSBCGHHCT" RELATED InChIKey [ChEBI:] synonym: "mercaptoacetate" RELATED [ChEBI:] synonym: "sulfanylacetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3903690 "Beilstein Registry Number" xref: Gmelin:324390 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:29805 ! glycolate relationship: is_conjugate_acid_of CHEBI:47869 ! thioglycolate(2-) relationship: is_conjugate_base_of CHEBI:30065 ! thioglycolic acid [Term] id: CHEBI:30067 name: ammonium hexacyanoferrate(4-) def: "A hexacyanoferrate(4-) salt that has formula C6H16FeN10." [] synonym: "(NH4)4[Fe(CN)6]" RELATED [IUPAC:] synonym: "[NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "ammonium ferrocyanide" RELATED [ChemIDplus:] synonym: "ammonium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanoferrate(4-)" EXACT [IUPAC:] synonym: "C6H16FeN10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/6CN.Fe.4H3N/c6*1-2;;;;;/h;;;;;;;4*1H3/q;;;;;;-4;;;;/p+4/f6CN.Fe.4H4N/h;;;;;;;4*1H/q;;;;;;m;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCPSSNGNEXEJSZ-BLBFYFSFCP" RELATED InChIKey [ChEBI:] synonym: "tetraammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraammonium hexacyanoferrate" RELATED [ChemIDplus:] xref: ChemIDplus:14481-29-9 "CAS Registry Number" xref: Gmelin:46775 "Gmelin Registry Number" is_a: CHEBI:36294 ! hexacyanoferrate(4-) salt is_a: CHEBI:47704 ! ammonium salt [Term] id: CHEBI:30068 name: ammonium hexacyanoferrate(3-) def: "A hexacyanoferrate(3-) salt that has formula C6H12FeN9." [] synonym: "(NH4)3[Fe(CN)6]" RELATED [IUPAC:] synonym: "[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "ammonium ferricyanide" RELATED [ChemIDplus:] synonym: "ammonium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanoferrate(3-)" EXACT [IUPAC:] synonym: "C6H12FeN9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/6CN.Fe.3H3N/c6*1-2;;;;/h;;;;;;;3*1H3/q;;;;;;-3;;;/p+3/f6CN.Fe.3H4N/h;;;;;;;3*1H/q;;;;;;m;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGQHPKUDOFZPE-WMKHFESFCK" RELATED InChIKey [ChEBI:] synonym: "triammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "triammonium hexacyanoferrate" RELATED [ChemIDplus:] xref: ChemIDplus:14221-48-8 "CAS Registry Number" is_a: CHEBI:36296 ! hexacyanoferrate(3-) salt is_a: CHEBI:47704 ! ammonium salt [Term] id: CHEBI:30069 name: ferric ferrocyanide def: "A hexacyanoferrate(4-) salt that has formula C18Fe7N18." [] synonym: "[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "Berliner Blau" RELATED [ChEBI:] synonym: "C18Fe7N18" RELATED FORMULA [ChEBI:] synonym: "Fe4[Fe(CN)6]3" RELATED [IUPAC:] synonym: "ferric ferrocyanide" EXACT [ChemIDplus:] synonym: "InChI=1/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNMNDNSFJMUUFM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "iron(3+) ferrocyanide" RELATED [ChemIDplus:] synonym: "iron(3+) hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(3+) hexacyanoferrate(4-)" RELATED [IUPAC:] synonym: "iron(III) hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) hexacyanoferrate(II)" RELATED [IUPAC:] synonym: "Preussischblau" RELATED [ChEBI:] synonym: "Prussian Blue" RELATED [ChemIDplus:] synonym: "Turnbulls Blau" RELATED [ChEBI:] xref: ChemIDplus:14038-43-8 "CAS Registry Number" xref: Gmelin:1093743 "Gmelin Registry Number" is_a: CHEBI:36294 ! hexacyanoferrate(4-) salt [Term] id: CHEBI:30070 name: potassium tetracyanonickelate(4-) def: "A potassium salt that has formula C4K4N4Ni." [] synonym: "[K+].[K+].[K+].[K+].N#C[Ni-4](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C4K4N4Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CN.4K.Ni/c4*1-2;;;;;/q;;;;4*+1;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LBZUHFVEEMKOAO-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "K4[Ni(CN)4]" RELATED [IUPAC:] synonym: "potassium tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapotassium tetracyanidonickelate" RELATED [IUPAC:] is_a: CHEBI:26218 ! potassium salt relationship: has_part CHEBI:30368 ! tetracyanonickelate(4-) [Term] id: CHEBI:30071 name: potassium tetracyanonickelate(2-) def: "A potassium salt that has formula C4K2N4Ni." [] synonym: "[K+].[K+].N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C4K2N4Ni" RELATED FORMULA [ChEBI:] synonym: "dipotassium tetracyanidonickelate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/4CN.2K.Ni/c4*1-2;;;/q;;;;2*+1;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QOOHKAMDWOKKBR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "K2[Ni(CN)4]" RELATED [IUPAC:] synonym: "potassium tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14220-17-8 "CAS Registry Number" is_a: CHEBI:26218 ! potassium salt relationship: has_part CHEBI:49928 ! tetracyanonickelate(2-) [Term] id: CHEBI:30072 name: tetraoxidochromate(3-) def: "A chromium oxoanion that has formula CrO4." [] synonym: "[CrO4](3-)" RELATED [MolBase:] synonym: "[O-][Cr]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "CrO4(3-)" RELATED [IUPAC:] synonym: "InChI=1/Cr.4O/q;;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WELXZVMWQRCCSV-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "tetraoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14333-16-5 "CAS Registry Number" xref: Gmelin:2046 "Gmelin Registry Number" xref: MolBase:262 "MolBase" is_a: CHEBI:35402 ! chromium oxoanion [Term] id: CHEBI:30073 name: tetraoxidochromate(4-) def: "A chromium oxoanion that has formula CrO4." [] synonym: "[CrO4](4-)" RELATED [MolBase:] synonym: "[O-][Cr]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "CrO4(4-)" RELATED [IUPAC:] synonym: "InChI=1/Cr.4O/q;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYVFBYBBZYEYBE-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "tetraoxidochromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:532728 "Gmelin Registry Number" xref: MolBase:1207 "MolBase" is_a: CHEBI:35402 ! chromium oxoanion [Term] id: CHEBI:30074 name: dibromine(.1+) def: "A diatomic bromine that has formula Br2." [] synonym: "[Br2](.+)" RELATED [ChEBI:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "Br2(.+)" RELATED [IUPAC:] synonym: "Br[Br+]" RELATED SMILES [ChEBI:] synonym: "dibromine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Br2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZABTPRDHYVJNU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Gmelin:49133 "Gmelin Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:36889 ! diatomic bromine [Term] id: CHEBI:30075 name: dibromide(.1-) def: "A diatomic bromine that has formula Br2." [] synonym: "[Br2](.-)" RELATED [ChEBI:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "Br2(.-)" RELATED [IUPAC:] synonym: "Br[Br-]" RELATED SMILES [ChEBI:] synonym: "dibromide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Br2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTDXHAFASXANOM-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Gmelin:1184 "Gmelin Registry Number" is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:36889 ! diatomic bromine [Term] id: CHEBI:30076 name: gold trichloride def: "A gold coordination entity that has formula AuCl3." [] synonym: "[AuCl3]" RELATED [MolBase:] synonym: "AuCl3" RELATED [IUPAC:] synonym: "AuCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[Au](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "gold trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au.3ClH/h;3*1H/q+3;;;/p-3/fAu.3Cl/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJHLTVSLYWWTEF-OKGAZAISCJ" RELATED InChIKey [ChEBI:] xref: Gmelin:26172 "Gmelin Registry Number" xref: MolBase:159 "MolBase" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:30077 name: gold trifluoride def: "A gold coordination entity that has formula AuF3." [] synonym: "AuF3" RELATED [IUPAC:] synonym: "AuF3" RELATED FORMULA [ChEBI:] synonym: "F[Au](F)F" RELATED SMILES [ChEBI:] synonym: "gold trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au.3FH/h;3*1H/q+3;;;/p-3/fAu.3F/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXONLGLPJQPCW-ABDXMMHPCE" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14720-21-9 "CAS Registry Number" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:30078 name: gold monochloride def: "A gold salt that has formula AuCl." [] synonym: "[Cl-].[Au+]" RELATED SMILES [ChEBI:] synonym: "AuCl" RELATED [IUPAC:] synonym: "AuCl" RELATED FORMULA [ChEBI:] synonym: "Gold chloride" RELATED [NIST Chemistry WebBook:] synonym: "gold monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au.ClH/h;1H/q+1;/p-1/fAu.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDWREHZXQUYJFJ-MRPMTIJCCY" RELATED InChIKey [ChEBI:] xref: Gmelin:37814 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10294-29-8 "CAS Registry Number" is_a: CHEBI:33972 ! gold salt [Term] id: CHEBI:30079 name: gold tribromide def: "A gold coordination entity that has formula AuBr3." [] synonym: "[AuBr3]" RELATED [MolBase:] synonym: "AuBr3" RELATED [IUPAC:] synonym: "AuBr3" RELATED FORMULA [ChEBI:] synonym: "Br[Au](Br)Br" RELATED SMILES [ChEBI:] synonym: "gold tribromide" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(III) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au.3BrH/h;3*1H/q+3;;;/p-3/fAu.3Br/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVWPJGBVJCTEBJ-BFSLRQGTCV" RELATED InChIKey [ChEBI:] xref: Gmelin:164245 "Gmelin Registry Number" xref: MolBase:860 "MolBase" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:30080 name: gold pentafluoride def: "A gold coordination entity that has formula AuF5." [] synonym: "[AuF5]" RELATED [MolBase:] synonym: "AuF5" RELATED [IUPAC:] synonym: "AuF5" RELATED FORMULA [ChEBI:] synonym: "F[Au](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "gold pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(5+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au.5FH/h;5*1H/q+5;;;;;/p-5/fAu.5F/h;5*1h/qm;5*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLYSAMSIXPXFDZ-COJXOGGDCF" RELATED InChIKey [ChEBI:] xref: Gmelin:1124345 "Gmelin Registry Number" xref: MolBase:706 "MolBase" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:30081 name: dicarbide(2-) def: "The dianion formed by loss of the two protons from acetylene (ethyne)." [] synonym: "[C-]#[C-]" RELATED SMILES [ChEBI:] synonym: "[C2](2-)" RELATED [ChEBI:] synonym: "acetylenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylide" RELATED [IUPAC:] synonym: "acetylide dianion" RELATED [ChEBI:] synonym: "acetylide ion" RELATED [ChEBI:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "C2(2-)" RELATED [IUPAC:] synonym: "dicarbide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ethynediide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VWWMOACCGFHMEV-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Gmelin:141177 "Gmelin Registry Number" is_a: CHEBI:33420 ! diatomic carbon [Term] id: CHEBI:30082 name: dicarbide(1.-) def: "A diatomic carbon that has formula C2." [] synonym: "[C2](-)" RELATED [ChEBI:] synonym: "[C]#[C-]" RELATED SMILES [ChEBI:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "C2(-)" RELATED [IUPAC:] synonym: "ethynid-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHWLRFQJZNQFGO-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:50802-47-6 "CAS Registry Number" is_a: CHEBI:33420 ! diatomic carbon [Term] id: CHEBI:30083 name: dicarbon def: "A diatomic carbon that has formula C2." [] synonym: "[C+]#[C-]" RELATED SMILES [ChEBI:] synonym: "C2" RELATED [IUPAC:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "dicarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LBVWYGNGGJURHQ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Gmelin:196 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12070-15-4 "CAS Registry Number" is_a: CHEBI:33420 ! diatomic carbon [Term] id: CHEBI:30084 name: dicarbon(1+) def: "A diatomic carbon that has formula C2." [] synonym: "[C2](+)" RELATED [ChEBI:] synonym: "[C]#[C+]" RELATED SMILES [ChEBI:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "C2(+)" RELATED [IUPAC:] synonym: "dicarbon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADIRGMFQWJHVBM-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33420 ! diatomic carbon [Term] id: CHEBI:30085 name: ethynyl def: "An organic radical that has formula C2H." [] synonym: "[C]#C" RELATED SMILES [ChEBI:] synonym: "C2H" RELATED FORMULA [ChEBI:] synonym: "C2H(.)" RELATED [IUPAC:] synonym: "ethynyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ethynyl radical" RELATED [NIST Chemistry WebBook:] synonym: "HCC(.)" RELATED [IUPAC:] synonym: "hydridodicarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H/c1-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEHVFKKSDRMODV-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1814004 "Beilstein Registry Number" xref: Gmelin:48916 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2122-48-7 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_parent_hydride CHEBI:27518 ! acetylene [Term] id: CHEBI:30086 name: carbon suboxide def: "A carbon oxide that has formula C3O2." [] synonym: "C3O2" RELATED FORMULA [ChEBI:] synonym: "Carbon suboxide" EXACT [NIST Chemistry WebBook:] synonym: "Carbon suboxide" EXACT [ChemIDplus:] synonym: "InChI=1/C3O2/c4-2-1-3-5" RELATED InChI [ChEBI:] synonym: "InChIKey=GNEVIACKFGQMHB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "O=C=C=C=O" RELATED [IUPAC:] synonym: "O=C=C=C=O" RELATED SMILES [ChEBI:] synonym: "propa-1,2-diene-1,3-dione" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:504-64-3 "CAS Registry Number" xref: NIST Chemistry WebBook:504-64-3 "CAS Registry Number" is_a: CHEBI:23014 ! carbon oxide [Term] id: CHEBI:30087 name: guanidinium def: "An iminium ion that has formula CH6N3." [] synonym: "[C(NH2)3](+)" RELATED [ChEBI:] synonym: "CH6N3" RELATED FORMULA [ChEBI:] synonym: "diaminomethaniminium" RELATED [IUPAC:] synonym: "guanidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1/fCH6N3/h2-4H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRALSGWEFCBTJO-DTCOPKAECJ" RELATED InChIKey [ChEBI:] synonym: "NC(N)=[NH2+]" RELATED SMILES [ChEBI:] xref: Beilstein:1902006 "Beilstein Registry Number" xref: Gmelin:239627 "Gmelin Registry Number" is_a: CHEBI:35286 ! iminium ion relationship: is_conjugate_acid_of CHEBI:42820 ! guanidine [Term] id: CHEBI:30088 name: gibberellin A12 alt_id: CHEBI:14301 alt_id: CHEBI:29587 def: "A C20-gibberellin that has formula C20H28O4." [] synonym: "(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA12" RELATED [ChEBI:] synonym: "gibberellin 12" RELATED [ChEBI:] synonym: "Gibberellin A12" EXACT [KEGG COMPOUND:] synonym: "Gibberellin-A-12" RELATED [ChemIDplus:] synonym: "InChI=1/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJFQJDAESQJXTG-XZQYXRMXDK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1164-45-0 "CAS Registry Number" xref: KEGG COMPOUND:1164-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C11857 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170014 "LIPID MAPS instance" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:35692 ! dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:58627 ! gibberellin A12(2-) [Term] id: CHEBI:30089 name: acetate alt_id: CHEBI:13704 alt_id: CHEBI:165938 alt_id: CHEBI:22165 alt_id: CHEBI:40480 def: "A monocarboxylic acid anion that has formula C2H3O2." [] synonym: "acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ACETATE ION" RELATED [PDBeChem:] synonym: "acetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Azetat" RELATED [ChEBI:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] synonym: "CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-COO(-)" RELATED [IUPAC:] synonym: "Ethanoat" RELATED [ChEBI:] synonym: "ethanoate" RELATED [ChEBI:] synonym: "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTBSBXVTEAMEQO-KSORUIRRCC" RELATED InChIKey [ChEBI:] synonym: "MeCO2 anion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1901470 "Beilstein Registry Number" xref: ChEBI:C00033 "KEGG COMPOUND" xref: ChEBI:c0050 "UM-BBD compID" xref: ChemIDplus:71-50-1 "CAS Registry Number" xref: Gmelin:1379 "Gmelin Registry Number" xref: NIST Chemistry WebBook:71-50-1 "CAS Registry Number" xref: PDBeChem:ACT "PDBeChem" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15366 ! acetic acid [Term] id: CHEBI:30092 name: hydrazino group synonym: "-NHNH2" RELATED [IUPAC:] synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "hydrazino" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15571 ! hydrazine [Term] id: CHEBI:30093 name: hydrazinyl def: "A nitrogen hydride that has formula H3N2." [] synonym: "[H][N]N([H])[H]" RELATED SMILES [ChEBI:] synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NNH(.)" RELATED [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinyl radical" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H3N2/c1-2/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LURQBQNWDYASPJ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "trihydridodinitrogen(N--N)(.)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:13598-46-4 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:30094 name: diazenium def: "A nitrogen hydride that has formula H3N2." [] synonym: "diazenium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N=NH(+)" RELATED [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2N2/c1-2/h1-2H/p+1/fH3N2/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAABOESOVLLHRU-PXSCPSAPCQ" RELATED InChIKey [ChEBI:] synonym: "N2H3+" RELATED [NIST Chemistry WebBook:] synonym: "N=[NH2+]" RELATED SMILES [ChEBI:] xref: NIST Chemistry WebBook:37369-93-0 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:30095 name: hydrazinide def: "A nitrogen hydride that has formula H3N2." [] synonym: "diazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NNH(-)" RELATED [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "hydrazinide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H3N2/c1-2/h1H,2H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPXMKIXDFWLRAA-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N[NH-]" RELATED SMILES [ChEBI:] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30100 ! hydrazine-1,2-diide relationship: is_conjugate_acid_of CHEBI:30101 ! hydrazine-1,1-diide relationship: is_conjugate_base_of CHEBI:15571 ! hydrazine [Term] id: CHEBI:30096 name: diazene def: "A nitrogen hydride that has formula H2N2." [] synonym: "diazene" EXACT IUPAC_NAME [IUPAC:] synonym: "Diimide" RELATED [NIST Chemistry WebBook:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "HN=NH" RELATED [IUPAC:] synonym: "InChI=1/H2N2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RAABOESOVLLHRU-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N=N" RELATED SMILES [ChEBI:] xref: ChemIDplus:3618-05-1 "CAS Registry Number" xref: NIST Chemistry WebBook:3618-05-1 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30103 ! diazenide [Term] id: CHEBI:30097 name: hydrazinylidene group synonym: "=NNH2" RELATED [IUPAC:] synonym: "diazanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "hydrazinylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15571 ! hydrazine [Term] id: CHEBI:30098 name: hydrazine-1,2-diyl group synonym: "-HNNH-" RELATED [IUPAC:] synonym: "diazane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "hydrazine-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15571 ! hydrazine [Term] id: CHEBI:30099 name: diazynediium def: "A nitrogen hydride that has formula H2N2." [] synonym: "[H][N+]#[N+][H]" RELATED SMILES [ChEBI:] synonym: "[HNNH](2+)" RELATED [ChEBI:] synonym: "diazynediium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "HNNH(2+)" RELATED [IUPAC:] synonym: "InChI=1/H2N2/c1-2/h1-2H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=DIDSLFHMVHAEHA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30102 ! diazynium [Term] id: CHEBI:301 name: (-)-alpha-phellandrene alt_id: CHEBI:584507 def: "The (R)-(-)-stereoisomer of alpha-phellandrene." [] synonym: "(4R)-p-mentha-1(6),2-diene" RELATED [IUPAC:] synonym: "(4R)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "(5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [IUPAC:] synonym: "(R)-(-)-alpha-Phellandrene" RELATED [KEGG COMPOUND:] synonym: "(R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "(R)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC=C(C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-phellandrene l-form" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGLDWXZKYODSOB-SNVBAGLBBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2497824 "Beilstein Registry Number" xref: Beilstein:4290853 "Beilstein Registry Number" xref: Beilstein:5239645 "Beilstein Registry Number" xref: ChemIDplus:4221-98-1 "CAS Registry Number" xref: CiteXplore:16780354 "PubMed citation" xref: KEGG COMPOUND:4221-98-1 "CAS Registry Number" xref: KEGG COMPOUND:99-83-2 "CAS Registry Number" xref: KEGG COMPOUND:C09875 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020061 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102090021 "LIPID MAPS instance" xref: NIST Chemistry WebBook:4221-98-1 "CAS Registry Number" is_a: CHEBI:50035 ! alpha-phellandrene relationship: is_enantiomer_of CHEBI:367 ! (+)-alpha-phellandrene [Term] id: CHEBI:30100 name: hydrazine-1,2-diide def: "A nitrogen hydride that has formula H2N2." [] synonym: "[HNNH](2-)" RELATED [ChEBI:] synonym: "[NH-][NH-]" RELATED SMILES [ChEBI:] synonym: "diazane-1,2-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "HNNH(2-)" RELATED [IUPAC:] synonym: "hydrazine-1,2-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2N2/c1-2/h1-2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHLWSQSGFMSSAR-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30104 ! diazanetriide relationship: is_conjugate_base_of CHEBI:30095 ! hydrazinide [Term] id: CHEBI:30101 name: hydrazine-1,1-diide def: "A nitrogen hydride that has formula H2N2." [] synonym: "[H]N([H])[N--]" RELATED SMILES [ChEBI:] synonym: "[NNH2](2-)" RELATED [ChEBI:] synonym: "diazane-1,1-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "H2NN(2-)" RELATED [IUPAC:] synonym: "hydrazine-1,1-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2N2/c1-2/h1H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KWVSCDAZIIBQAE-UHFFFAOYAT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30104 ! diazanetriide relationship: is_conjugate_base_of CHEBI:30095 ! hydrazinide [Term] id: CHEBI:30102 name: diazynium def: "A nitrogen hydride that has formula HN2." [] synonym: "[H][N+]#N" RELATED SMILES [ChEBI:] synonym: "diazynium" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "HN2+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/N2/c1-2/p+1/fHN2/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJGRMHOSHXDMSA-DRKUUULRCJ" RELATED InChIKey [ChEBI:] synonym: "N#NH(+)" RELATED [IUPAC:] xref: NIST Chemistry WebBook:12357-66-3 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:17997 ! dinitrogen relationship: is_conjugate_base_of CHEBI:30099 ! diazynediium [Term] id: CHEBI:30103 name: diazenide def: "A nitrogen hydride that has formula HN2." [] synonym: "diazenide" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/HN2/c1-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSCXGOPPNHTWEF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N=[N-]" RELATED SMILES [ChEBI:] synonym: "N=NH(-)" RELATED [IUPAC:] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:29277 ! dinitride(2-) relationship: is_conjugate_base_of CHEBI:30096 ! diazene [Term] id: CHEBI:30104 name: diazanetriide def: "A nitrogen hydride that has formula HN2." [] synonym: "[H][N-][N--]" RELATED SMILES [ChEBI:] synonym: "diazanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "hydrazinetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HN2/c1-2/h1H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKUIGRIXKYUMMF-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "NNH(3-)" RELATED [IUPAC:] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:29278 ! dinitride(4-) relationship: is_conjugate_base_of CHEBI:30100 ! hydrazine-1,2-diide relationship: is_conjugate_base_of CHEBI:30101 ! hydrazine-1,1-diide [Term] id: CHEBI:30105 name: diazo group synonym: "(azanidylidene)azaniumylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=N(+)=N(-)" RELATED [IUPAC:] synonym: "=N2" RELATED [IUPAC:] synonym: "diazo" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:30096 ! diazene [Term] id: CHEBI:30106 name: azo group synonym: "-N=N-" RELATED [IUPAC:] synonym: "azo" RELATED [IUPAC:] synonym: "diazene-1,2-diyl" RELATED [IUPAC:] synonym: "diazenediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:30096 ! diazene [Term] id: CHEBI:30107 name: hydrazinediylidene group synonym: "=NN=" RELATED [IUPAC:] synonym: "diazane-1,2-diylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15571 ! hydrazine [Term] id: CHEBI:30108 name: diazyn-1-ium-1-yl group synonym: "-N(+)#N" RELATED [IUPAC:] synonym: "diazyn-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30102 ! diazynium [Term] id: CHEBI:30109 name: 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol alt_id: CHEBI:12051 alt_id: CHEBI:1946 def: "A 3beta-sterol that has formula C29H46O." [] synonym: "4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@@]4(C)C3=CC[C@]4([H])[C@H](C)\\C=C\\C(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "C29H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H44O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-9,13,18,20-21,23-24,27,30H,3,10-12,14-17H2,1-2,4-7H3/b9-8+/t20-,21+,23-,24+,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVLBKUGCPSKMRU-CGVTXHSDBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11508 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:3011 name: benazepril alt_id: CHEBI:161706 def: "A dicarboxylic acid monoester that has formula C24H28N2O5." [] synonym: "1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-" RELATED [ChemIDplus:] synonym: "[(3S)-3-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Benazepril" EXACT [KEGG COMPOUND:] synonym: "C24H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPCFTKFZXHTYIP-CSVALHDMDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:86541-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C06843 "KEGG COMPOUND" is_a: CHEBI:35676 ! benzazepine is_a: CHEBI:36244 ! dicarboxylic acid monoester relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor [Term] id: CHEBI:30110 name: tetrachloroaluminate(1-) def: "An aluminium coordination entity that has formula AlCl4." [] synonym: "[AlCl4](-)" RELATED [MolBase:] synonym: "AlCl4" RELATED FORMULA [ChEBI:] synonym: "AlCl4(-)" RELATED [IUPAC:] synonym: "Cl[Al-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.4ClH/h;4*1H/q+3;;;;/p-4/fAl.4Cl/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXILREUWHCQFES-GZNDDGRYCA" RELATED InChIKey [ChEBI:] synonym: "tetrachloridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroalumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroaluminate(1-)" EXACT [IUPAC:] xref: Gmelin:2297 "Gmelin Registry Number" xref: MolBase:852 "MolBase" is_a: CHEBI:36668 ! aluminium coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30111 name: tetrafluoroaluminate(1-) def: "An aluminium coordination entity that has formula AlF4." [] synonym: "[AlF4](-)" RELATED [IUPAC:] synonym: "AlF4" RELATED FORMULA [ChEBI:] synonym: "AlF4(-)" RELATED [IUPAC:] synonym: "F[Al-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.4FH/h;4*1H/q+3;;;;/p-4/fAl.4F/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYOMQIYKOOHAMK-QPNLOAONCM" RELATED InChIKey [ChEBI:] synonym: "tetrafluoridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroalumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroaluminate anion" RELATED [NIST Chemistry WebBook:] synonym: "TETRAFLUOROALUMINATE ION" RELATED [PDBeChem:] synonym: "tetrafluoroaluminate(1-)" EXACT [IUPAC:] xref: Gmelin:1940 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21340-02-3 "CAS Registry Number" xref: PDBeChem:ALF "PDBeChem" is_a: CHEBI:36668 ! aluminium coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30113 name: di-mu-chloridobis(dichloridoaluminium) def: "An aluminium coordination entity that has formula Al2Cl6." [] synonym: "[Cl2Al(mu-Cl)2AlCl2]" RELATED [IUPAC:] synonym: "Al2Cl6" RELATED FORMULA [ChEBI:] synonym: "aluminum hexachloride" RELATED [ChemIDplus:] synonym: "Cl[Al]1(Cl)[Cl][Al](Cl)(Cl)[Cl]1" RELATED SMILES [ChEBI:] synonym: "di-mu-chloridobis(dichloridoaluminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "di-mu-chlorotetrachlorodialuminum" RELATED [NIST Chemistry WebBook:] synonym: "dialuminium hexachloride" RELATED [ChEBI:] synonym: "InChI=1/2Al.6ClH/h;;6*1H/q2*+2;;;;;;/p-4/f2Al.2ClH.4Cl/h;;;;4*1h/q2m;;;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSURHUUFILSIPQ-YSDSKHNKCQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13845-12-0 "CAS Registry Number" xref: Gmelin:3087 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13845-12-0 "CAS Registry Number" is_a: CHEBI:36668 ! aluminium coordination entity [Term] id: CHEBI:30114 name: aluminium trichloride def: "An aluminium coordination entity that has formula AlCl3." [] synonym: "[AlCl3]" RELATED [IUPAC:] synonym: "AlCl3" RELATED [IUPAC:] synonym: "AlCl3" RELATED FORMULA [ChEBI:] synonym: "aluminium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum chloride anhydrous" RELATED [ChemIDplus:] synonym: "Aluminum trichloride" RELATED [NIST Chemistry WebBook:] synonym: "Cl[Al](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3ClH/h;3*1H/q+3;;;/p-3/fAl.3Cl/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSCWAEJMTAWNJL-GZMOREBICG" RELATED InChIKey [ChEBI:] synonym: "trichloridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroalumane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7446-70-0 "CAS Registry Number" xref: Gmelin:1876 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7446-70-0 "CAS Registry Number" is_a: CHEBI:36668 ! aluminium coordination entity [Term] id: CHEBI:30115 name: aluminium trichloride hexahydrate def: "A hydrate that has formula AlCl3H12O6." [] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Al](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "AlCl3.6H2O" RELATED [IUPAC:] synonym: "AlCl3H12O6" RELATED FORMULA [ChEBI:] synonym: "aluminium chloride hexahydrate" RELATED [ChEBI:] synonym: "aluminium chloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium trichloride hexahydrate" EXACT [IUPAC:] synonym: "aluminium(III) chloride hexahydrate" RELATED [IUPAC:] synonym: "aluminum chloride hexahydrate" RELATED [ChemIDplus:] synonym: "aluminum trichloride hexahydrate" RELATED [ChemIDplus:] synonym: "InChI=1/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3/fAl.3Cl.6H2O/h;3*1h;;;;;;/qm;3*-1;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JGDITNMASUZKPW-ZZPMDFLPCE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7784-13-6 "CAS Registry Number" xref: Gmelin:8243 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:30114 ! aluminium trichloride [Term] id: CHEBI:30116 name: dialuminium def: "A diatomic aluminium that has formula Al2." [] synonym: "[Al]#[Al]" RELATED SMILES [ChEBI:] synonym: "Al2" RELATED [IUPAC:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "dialuminium" EXACT IUPAC_NAME [IUPAC:] synonym: "dialuminum" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/2Al" RELATED InChI [ChEBI:] synonym: "InChIKey=QSDQMOYYLXMEPS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Gmelin:453 "Gmelin Registry Number" xref: NIST Chemistry WebBook:32752-94-6 "CAS Registry Number" is_a: CHEBI:33630 ! diatomic aluminium [Term] id: CHEBI:30117 name: dialuminide(1-) def: "A diatomic aluminium that has formula Al2." [] synonym: "[Al+]=[Al--]" RELATED SMILES [ChEBI:] synonym: "[Al2](-)" RELATED [ChEBI:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "Al2(-)" RELATED [IUPAC:] synonym: "dialuminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Al.H/q-2;+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=RKKDTUVJHBFUBW-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Gmelin:460 "Gmelin Registry Number" is_a: CHEBI:33630 ! diatomic aluminium [Term] id: CHEBI:30118 name: tetrachloroplatinate(2-) alt_id: CHEBI:403255 def: "A platinum coordination entity that has formula Cl4Pt." [] synonym: "[PtCl4](2-)" RELATED [IUPAC:] synonym: "Cl4Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Pt/h4*1H;/q;;;;+2/p-4/f4Cl.Pt/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SVZRVTAEYVVVPM-AJCAEBAECG" RELATED InChIKey [ChEBI:] synonym: "tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroplatinate(2-)" EXACT [IUPAC:] xref: Gmelin:49697 "Gmelin Registry Number" xref: MolBase:24 "MolBase" is_a: CHEBI:33862 ! platinum coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30119 name: hexachloroplatinate(2-) alt_id: CHEBI:403256 def: "A platinum coordination entity that has formula Cl6Pt." [] synonym: "[PtCl6](2-)" RELATED [IUPAC:] synonym: "Cl6Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloroplatinate(2-)" EXACT [IUPAC:] synonym: "InChI=1/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6/f6Cl.Pt/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFHNZZOZWQQPA-ZYXWQCAHCA" RELATED InChIKey [ChEBI:] xref: Gmelin:26710 "Gmelin Registry Number" xref: MolBase:785 "MolBase" is_a: CHEBI:33862 ! platinum coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30120 name: chlorine(1+) def: "A monoatomic chlorine that has formula Cl." [] synonym: "[Cl+]" RELATED SMILES [ChEBI:] synonym: "Chlorine cation" RELATED [NIST Chemistry WebBook:] synonym: "chlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "Cl(+)" RELATED [IUPAC:] synonym: "InChI=1/Cl/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVPIFZRDXDYGBA-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:15185 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24203-47-2 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33432 ! monoatomic chlorine [Term] id: CHEBI:30121 name: fluoridochlorine def: "A diatomic halohalide that has formula ClF." [] synonym: "chlorine fluoride" RELATED [ChemIDplus:] synonym: "chlorine monofluoride" RELATED [NIST Chemistry WebBook:] synonym: "chlorine monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF" RELATED [IUPAC:] synonym: "ClF" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "FCl" RELATED SMILES [ChEBI:] synonym: "fluoridochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClF/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMRRUNXAWXNVFW-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7790-89-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-89-8 "CAS Registry Number" is_a: CHEBI:50554 ! diatomic halohalide [Term] id: CHEBI:30122 name: fluoridochlorine(1+) def: "A diatomic halohalide that has formula ClF." [] synonym: "ClF" RELATED FORMULA [ChEBI:] synonym: "ClF(+)" RELATED [IUPAC:] synonym: "ClF+" RELATED [NIST Chemistry WebBook:] synonym: "F[Cl+]" RELATED SMILES [ChEBI:] synonym: "fluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClF/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFNXPMYZRJXOIV-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:50554 ! diatomic halohalide [Term] id: CHEBI:30123 name: trifluorochlorine def: "A halohalide that has formula ClF3." [] synonym: "[ClF3]" RELATED [ChEBI:] synonym: "chlorine trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorotrifluoride" RELATED [NIST Chemistry WebBook:] synonym: "ClF3" RELATED [ChEBI:] synonym: "ClF3" RELATED FORMULA [ChEBI:] synonym: "FCl(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=JOHWNGGYGAVMGU-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "trifluoridochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoro-lambda(3)-chlorane" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluorure de chlore" RELATED [ChemIDplus:] xref: ChemIDplus:7790-91-2 "CAS Registry Number" xref: Gmelin:1439 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7790-91-2 "CAS Registry Number" is_a: CHEBI:37765 ! halohalide [Term] id: CHEBI:30124 name: difluorochlorate(1-) def: "A halohalide that has formula ClF2." [] synonym: "[ClF2](-)" RELATED [ChEBI:] synonym: "ClF2" RELATED FORMULA [ChEBI:] synonym: "difluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F[Cl-]F" RELATED SMILES [ChEBI:] synonym: "FClF(-)" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/ClF2/c2-1-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WONOLTWTXSUXQB-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Gmelin:259588 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16892-05-0 "CAS Registry Number" is_a: CHEBI:37765 ! halohalide [Term] id: CHEBI:30125 name: tetrafluorochlorate(1-) def: "A halohalide that has formula ClF4." [] synonym: "[ClF4](-)" RELATED [ChEBI:] synonym: "ClF4" RELATED FORMULA [ChEBI:] synonym: "ClF4(-)" RELATED [IUPAC:] synonym: "F[Cl-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF4/c2-1(3,4)5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRWFHPLMQGPJCY-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "tetrafluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:259998 "Gmelin Registry Number" is_a: CHEBI:37765 ! halohalide [Term] id: CHEBI:30126 name: tetrafluorochlorine(1+) def: "A halohalide that has formula ClF4." [] synonym: "[ClF4](+)" RELATED [ChEBI:] synonym: "ClF4" RELATED FORMULA [ChEBI:] synonym: "ClF4(+)" RELATED [IUPAC:] synonym: "F[Cl+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF4/c2-1(3,4)5/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSKFOWYIDMDIKP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "tetrafluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:100893 "Gmelin Registry Number" is_a: CHEBI:37765 ! halohalide [Term] id: CHEBI:30127 name: fluorochlorane oxide def: "An oxygen halide that has formula ClFO." [] synonym: "[ClFO]" RELATED [IUPAC:] synonym: "[ClOF]" RELATED [ChEBI:] synonym: "chlorine fluoride oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine oxygen fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClFO" RELATED FORMULA [ChEBI:] synonym: "FCl=O" RELATED SMILES [ChEBI:] synonym: "FClO" RELATED [IUPAC:] synonym: "fluoridooxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoro-lambda(3)-chloranone" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/ClFO/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AXCBHWGTRNNXKG-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Gmelin:362249 "Gmelin Registry Number" xref: NIST Chemistry WebBook:34240-86-3 "CAS Registry Number" is_a: CHEBI:50081 ! oxygen halide [Term] id: CHEBI:30128 name: oxidoaluminium def: "An aluminium oxide that has formula AlO." [] synonym: "[AlO]" RELATED [IUPAC:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "aluminium monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum monoxide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Al.O" RELATED InChI [ChEBI:] synonym: "InChIKey=AIRCTMFFNKZQPN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "O=[Al]" RELATED SMILES [ChEBI:] synonym: "oxidoaluminium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:349 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14457-64-8 "CAS Registry Number" is_a: CHEBI:33623 ! aluminium oxides [Term] id: CHEBI:30129 name: oxidoaluminium(1+) def: "An aluminium oxide that has formula AlO." [] synonym: "[AlO](+)" RELATED [ChEBI:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "AlO(+)" RELATED [IUPAC:] synonym: "AlO+" RELATED [NIST Chemistry WebBook:] synonym: "Aluminum oxide cation" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Al.O/q+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=AENDPCOLKHDBIA-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "O=[Al+]" RELATED SMILES [ChEBI:] synonym: "oxidoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:48943 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12588-30-6 "CAS Registry Number" is_a: CHEBI:33623 ! aluminium oxides [Term] id: CHEBI:3013 name: bendroflumethiazide alt_id: CHEBI:615239 def: "7-Sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. A thiazide diuretic, it is used in the treatment of familial hyperkalemia, hypertension, edema, and urinary tract disorders." [] synonym: "+--3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:] synonym: "3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "bendrofluazide" RELATED [ChemIDplus:] synonym: "bendroflumethiazide" RELATED INN [KEGG DRUG:] synonym: "Bendroflumethiazide" EXACT [KEGG COMPOUND:] synonym: "bendroflumethiazidum" RELATED INN [ChemIDplus:] synonym: "bendroflumetiazida" RELATED INN [ChemIDplus:] synonym: "benzhydroflumethiazide" RELATED [ChemIDplus:] synonym: "C15H14F3N3O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/f/h19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HDWIHXWEUNVBIY-SDRQFZCRCV" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:] xref: Beilstein:373316 "Beilstein Registry Number" xref: ChEMBL:19056282 "PubMed citation" xref: ChemIDplus:73-48-3 "CAS Registry Number" xref: DrugBank:DB00436 "DrugBank" xref: KEGG COMPOUND:73-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C07758 "KEGG COMPOUND" xref: KEGG DRUG:D00650 "KEGG DRUG" xref: Patent:GB863474 "Patent" xref: Patent:US3392168 "Patent" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:50265 ! benzothiadiazine relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:30130 name: oxidoaluminate(1-) def: "An aluminium oxide that has formula AlO." [] synonym: "[AlO](-)" RELATED [ChEBI:] synonym: "[O-][Al]" RELATED SMILES [ChEBI:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "AlO(-)" RELATED [IUPAC:] synonym: "AlO-" RELATED [NIST Chemistry WebBook:] synonym: "aluminum oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Al.O/q;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFOAGJJIFDBIGW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "oxidoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:130138 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12758-12-2 "CAS Registry Number" is_a: CHEBI:33623 ! aluminium oxides [Term] id: CHEBI:30131 name: chloridoaluminium def: "An aluminium coordination entity that has formula AlCl." [] synonym: "[Al]Cl" RELATED SMILES [ChEBI:] synonym: "[AlCl]" RELATED [IUPAC:] synonym: "AlCl" RELATED FORMULA [ChEBI:] synonym: "aluminium monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum monochloride" RELATED [NIST Chemistry WebBook:] synonym: "chloridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.ClH/h;1H/q+1;/p-1/fAl.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZMHKHHRLNWLMK-VHOGMCNNCZ" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:13595-81-8 "CAS Registry Number" is_a: CHEBI:36668 ! aluminium coordination entity [Term] id: CHEBI:30132 name: chloridoaluminium(1+) def: "An aluminium coordination entity that has formula AlCl." [] synonym: "[Al+]Cl" RELATED SMILES [ChEBI:] synonym: "[AlCl](+)" RELATED [ChEBI:] synonym: "AlCl" RELATED FORMULA [ChEBI:] synonym: "AlCl(+)" RELATED [IUPAC:] synonym: "Aluminum chloride cation" RELATED [NIST Chemistry WebBook:] synonym: "chloridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.ClH/h;1H/q+2;/p-1/fAl.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFMUQTZUSZJTAW-VHOGMCNNCJ" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:56648-54-5 "CAS Registry Number" is_a: CHEBI:36668 ! aluminium coordination entity [Term] id: CHEBI:30133 name: hydridoaluminium def: "An aluminium hydride that has formula HAl." [] synonym: "[Al][H]" RELATED SMILES [ChEBI:] synonym: "[AlH]" RELATED [IUPAC:] synonym: "AlH" RELATED [NIST Chemistry WebBook:] synonym: "aluminium monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:] synonym: "HAl" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "hydridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.H" RELATED InChI [ChEBI:] synonym: "InChIKey=SPRIOUNJHPCKPV-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "lambda(1)-alumane" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:13967-22-1 "CAS Registry Number" is_a: CHEBI:33622 ! aluminium hydride [Term] id: CHEBI:30134 name: hydridoaluminium(1+) def: "An aluminium hydride that has formula AlH." [] synonym: "[Al+][H]" RELATED SMILES [ChEBI:] synonym: "[AlH](+)" RELATED [ChEBI:] synonym: "AlH" RELATED FORMULA [ChEBI:] synonym: "AlH(+)" RELATED [IUPAC:] synonym: "HAl+" RELATED [NIST Chemistry WebBook:] synonym: "hydridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.H/q+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=BSDSLUUQUQGTMP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33622 ! aluminium hydride [Term] id: CHEBI:30135 name: alumanyl group synonym: "-AlH2" RELATED [IUPAC:] synonym: "AlH2" RELATED FORMULA [ChEBI:] synonym: "alumanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30136 ! alumane [Term] id: CHEBI:30136 name: alumane def: "An aluminium hydride that has formula AlH3." [] synonym: "[AlH3]" RELATED [IUPAC:] synonym: "[H][Al]([H])[H]" RELATED SMILES [ChEBI:] synonym: "alane" RELATED [ChemIDplus:] synonym: "AlH3" RELATED [IUPAC:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "alumane" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:] synonym: "aluminum trihydride" RELATED [ChemIDplus:] synonym: "InChI=1/Al.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZDRQVAHHNSJOQ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "trihydridoaluminium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7784-21-6 "CAS Registry Number" xref: Gmelin:245 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7784-21-6 "CAS Registry Number" is_a: CHEBI:33622 ! aluminium hydride is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:30137 name: trihydridoaluminium(.1+) def: "An aluminium hydride that has formula AlH3." [] synonym: "[AlH3](.+)" RELATED [ChEBI:] synonym: "[H][Al+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "AlH3(.+)" RELATED [IUPAC:] synonym: "alumaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UGETZQQDAYQULB-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "trihydridoaluminium(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:81571 "Gmelin Registry Number" is_a: CHEBI:33622 ! aluminium hydride is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:30138 name: trihydridoaluminate(.1-) def: "An aluminium hydride that has formula AlH3." [] synonym: "[AlH3](.-)" RELATED [ChEBI:] synonym: "[H][Al-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "AlH3(.-)" RELATED [IUPAC:] synonym: "alumanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VCQUXTJZTDLELV-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "trihydridoaluminate(.1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:404313 "Gmelin Registry Number" is_a: CHEBI:33622 ! aluminium hydride is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:30139 name: tetrahydroaluminate(1-) def: "An aluminium hydride that has formula AlH4." [] synonym: "[AlH4](-)" RELATED [ChEBI:] synonym: "[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "AlH4" RELATED FORMULA [ChEBI:] synonym: "AlH4(-)" RELATED [IUPAC:] synonym: "AlH4-" RELATED [NIST Chemistry WebBook:] synonym: "alumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.4H/q-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WVZWSVHLGBNEIG-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "tetrahydridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:247 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19469-81-9 "CAS Registry Number" is_a: CHEBI:33622 ! aluminium hydride [Term] id: CHEBI:3014 name: benfuracarb def: "A 1-benzofuran that has formula C20H30N2O5S." [] synonym: "Aminofuracarb" RELATED [ChemIDplus:] synonym: "Benfuracarb" EXACT [KEGG COMPOUND:] synonym: "C20H30N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C" RELATED SMILES [ChEBI:] synonym: "ethyl 3-[{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}(1-methylethyl)amino]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FYZBOYWSHKHDMT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester" RELATED [ChemIDplus:] xref: Beilstein:8347990 "Beilstein Registry Number" xref: ChemIDplus:82560-54-1 "CAS Registry Number" xref: KEGG COMPOUND:82560-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C11073 "KEGG COMPOUND" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:30140 name: (dichlorine dioxide)(1+) synonym: "(dioxygen dichloride)(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl2O2](+)" RELATED [ChEBI:] synonym: "Cl2O2" RELATED FORMULA [ChEBI:] synonym: "Cl2O2(+)" RELATED [IUPAC:] synonym: "O2Cl2(+)" RELATED [IUPAC:] is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:30141 name: sodium tetrahydroaluminate def: "An inorganic sodium salt that has formula AlH4Na." [] synonym: "[Na+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "AlH4Na" RELATED FORMULA [ChEBI:] synonym: "aluminum sodium hydride" RELATED [ChemIDplus:] synonym: "InChI=1/Al.Na.4H/q-1;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYCIYRTKITUKR-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Na[AlH4]" RELATED [ChEBI:] synonym: "sodium aluminum hydride" RELATED [ChemIDplus:] synonym: "sodium aluminum tetrahydride" RELATED [ChemIDplus:] synonym: "sodium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrahydroaluminate" EXACT [ChemIDplus:] synonym: "sodium tetrahydroaluminate(1-)" RELATED [ChemIDplus:] xref: ChemIDplus:13770-96-2 "CAS Registry Number" xref: Gmelin:91541 "Gmelin Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt [Term] id: CHEBI:30142 name: lithium tetrahydroaluminate def: "A lithium salt that has formula AlH4Li." [] synonym: "[Li+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "AlH4Li" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Al.Li.4H/q-1;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OCZDCIYGECBNKL-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Li[AlH4]" RELATED [ChEBI:] synonym: "lithium aluminohydride" RELATED [NIST Chemistry WebBook:] synonym: "lithium aluminum hydride" RELATED [ChemIDplus:] synonym: "lithium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium tetrahydroaluminate" EXACT [NIST Chemistry WebBook:] synonym: "lithium tetrahydroaluminate(1-)" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:16853-85-3 "CAS Registry Number" xref: Gmelin:13167 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16853-85-3 "CAS Registry Number" is_a: CHEBI:35478 ! lithium salt [Term] id: CHEBI:30144 name: lithide def: "A monoatomic monoanion that has formula Li." [] synonym: "[Li-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSRVKRSRQFOUEF-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "Li(-)" RELATED [IUPAC:] synonym: "lithide" EXACT IUPAC_NAME [IUPAC:] synonym: "lithide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium anion" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:14808-04-9 "CAS Registry Number" is_a: CHEBI:33429 ! monoatomic monoanion [Term] id: CHEBI:30145 name: lithium atom def: "An alkali metal atom that has formula Li." [] synonym: "3Li" RELATED [IUPAC:] synonym: "[LiH]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li.H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIAPCJWMELPYOE-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Li" RELATED [IUPAC:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithium" RELATED [ChEBI:] synonym: "lithium" RELATED [ChEBI:] synonym: "litio" RELATED [ChEBI:] xref: NIST Chemistry WebBook:7439-93-2 "CAS Registry Number" xref: WebElements:Li "WebElements" is_a: CHEBI:22314 ! alkali metal atom [Term] id: CHEBI:30146 name: lithium hydride def: "A member of the lithium hydrides that has formula HLi." [] synonym: "[Li][H]" RELATED SMILES [ChEBI:] synonym: "[LiH]" RELATED [IUPAC:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "hydridolithium" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrure de lithium" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Li.H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIAPCJWMELPYOE-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "LiH" RELATED [IUPAC:] synonym: "lithium hydride" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:7580-67-8 "CAS Registry Number" is_a: CHEBI:50088 ! lithium hydrides [Term] id: CHEBI:30147 name: hydridolithium(1+) def: "A lithium hydride that has formula HLi." [] synonym: "[Li][H+]" RELATED SMILES [ChEBI:] synonym: "[LiH](+)" RELATED [ChEBI:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "hydridolithium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Li.H/q+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=HSOYNNFNUCWPIZ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "LiH(+)" RELATED [IUPAC:] is_a: CHEBI:50088 ! lithium hydrides [Term] id: CHEBI:30148 name: hydridolithate(1-) def: "A lithium hydride that has formula HLi." [] synonym: "[Li][H-]" RELATED SMILES [ChEBI:] synonym: "[LiH](-)" RELATED [ChEBI:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "hydridolithate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Li.H/q-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPORAMEHYRKLM-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "LiH(-)" RELATED [IUPAC:] synonym: "Lithium hydride anion" RELATED [NIST Chemistry WebBook:] is_a: CHEBI:50088 ! lithium hydrides [Term] id: CHEBI:30149 name: borane def: "A member of the boranes that has formula BH3." [] synonym: "[BH3]" RELATED [IUPAC:] synonym: "[H]B([H])[H]" RELATED SMILES [ChEBI:] synonym: "BH3" RELATED [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "borane" EXACT IUPAC_NAME [IUPAC:] synonym: "borane(3)" RELATED [NIST Chemistry WebBook:] synonym: "boron trihydride" RELATED [IUPAC:] synonym: "InChI=1/BH3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UORVGPXVDQYIDP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "trihydridoboron" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:44 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13283-31-3 "CAS Registry Number" is_a: CHEBI:33589 ! boranes is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:3015 name: benomyl alt_id: CHEBI:250887 def: "A benzimidazolamine pesticide that has formula C14H18N4O3." [] synonym: "1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat" RELATED [ChemIDplus:] synonym: "1-(N-Butylcarbamoyl)-2-(methoxy-carboxamido)-benzimidazol" RELATED [ChemIDplus:] synonym: "Benlate" RELATED [KEGG COMPOUND:] synonym: "Benomyl" EXACT [KEGG COMPOUND:] synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=RIOXQFHNBCKOKP-KJQBJTEXCD" RELATED InChIKey [ChEBI:] synonym: "methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:825455 "Beilstein Registry Number" xref: KEGG COMPOUND:17804-35-2 "CAS Registry Number" xref: KEGG COMPOUND:C10896 "KEGG COMPOUND" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:46984 ! benzimidazolamine pesticide relationship: has_role CHEBI:35443 ! anthelminthic drug [Term] id: CHEBI:30150 name: aluminium(1+) def: "A monoatomic aluminium that has formula Al." [] synonym: "[Al+]" RELATED SMILES [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "Al(+)" RELATED [IUPAC:] synonym: "aluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum cation" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Al/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVLCHQHEQROXGN-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Gmelin:15177 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14903-36-7 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33627 ! monoatomic aluminium [Term] id: CHEBI:30151 name: aluminide(1-) def: "A monoatomic aluminium that has formula Al." [] synonym: "[Al-]" RELATED SMILES [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "Al(-)" RELATED [IUPAC:] synonym: "aluminide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Al/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBLSYFIUPXRQRY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22325-47-9 "CAS Registry Number" is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:33627 ! monoatomic aluminium [Term] id: CHEBI:30152 name: carbonylidene group synonym: "=C=O" RELATED [IUPAC:] synonym: "carbonylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16842 ! formaldehyde [Term] id: CHEBI:30153 name: trihydridoborate(.1-) def: "A boron hydride that has formula BH3." [] synonym: "[BH3](.-)" RELATED [ChEBI:] synonym: "[H][B-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "BH3(.-)" RELATED [IUPAC:] synonym: "borane anion" RELATED [NIST Chemistry WebBook:] synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAGFTAWPNNEELE-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "trihydridoborate(.1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:45 "Gmelin Registry Number" xref: NIST Chemistry WebBook:34518-80-4 "CAS Registry Number" is_a: CHEBI:33588 ! boron hydride is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:30154 name: 5beta-pregnane-3,20-dione alt_id: CHEBI:12180 alt_id: CHEBI:2151 alt_id: CHEBI:337744 alt_id: CHEBI:41572 alt_id: CHEBI:615847 def: "A 20-oxo steroid that has formula C21H32O2." [] synonym: "(5BETA)-PREGNANE-3,20-DIONE" RELATED [PDBeChem:] synonym: "3,20-pregnanedione" RELATED [ChemIDplus:] synonym: "5beta-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "5beta-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRPGKVKISIQBV-XWOJZHJZBA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:128-23-4 "CAS Registry Number" xref: KEGG COMPOUND:128-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C05479 "KEGG COMPOUND" xref: PDBeChem:CI2 "PDBeChem" is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:20674 ! 5beta-pregnane [Term] id: CHEBI:30155 name: trihydridoboron(.1+) def: "A boron hydride that has formula BH3." [] synonym: "[BH3](.+)" RELATED [ChEBI:] synonym: "[H][B+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "BH3(.+)" RELATED [IUPAC:] synonym: "boraniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH3/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXFJCDMOWXLUFT-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "trihydridoboron(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:48887 "Gmelin Registry Number" is_a: CHEBI:33588 ! boron hydride is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:30156 name: 6,7-dihydropteridine alt_id: CHEBI:12184 alt_id: CHEBI:4580 def: "A pteridine that has formula C6H6N4." [] synonym: "6,7-dihydropteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-Dihydropteridine" EXACT [KEGG COMPOUND:] synonym: "6,7-dihydropteridine" EXACT [UniProt:] synonym: "C1CN=c2ncncc2=N1" RELATED SMILES [ChEBI:] synonym: "C6H6N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KVDQMARGGBLIJM-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05649 "KEGG COMPOUND" is_a: CHEBI:26373 ! pteridines [Term] id: CHEBI:30157 name: borohydride def: "A boron hydride that has formula BH4." [] synonym: "[BH4](-)" RELATED [ChEBI:] synonym: "[H][B-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "BH4" RELATED FORMULA [ChEBI:] synonym: "BH4(-)" RELATED [IUPAC:] synonym: "boranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH4/h1H4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CROBTXVXNQNKKO-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "tetrahydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridoborate(III) ion" RELATED [ChEBI:] synonym: "tetrahydroborate(1-)" RELATED [ChEBI:] xref: Gmelin:47 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16971-29-2 "CAS Registry Number" is_a: CHEBI:33588 ! boron hydride [Term] id: CHEBI:30158 name: boronium def: "A boron hydride that has formula BH4." [] synonym: "[BH4](+)" RELATED [ChEBI:] synonym: "[H][B+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "BH4" RELATED FORMULA [ChEBI:] synonym: "BH4(+)" RELATED [IUPAC:] synonym: "boranium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH4/h1H4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKIBBIKDPHAFLN-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "tetrahydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:81552 "Gmelin Registry Number" is_a: CHEBI:33588 ! boron hydride [Term] id: CHEBI:30159 name: boranuidyl group synonym: "-BH3(-)" RELATED [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:30157 ! borohydride [Term] id: CHEBI:30160 name: oxidoborate(1-) def: "An inorganic anion that has formula BO." [] synonym: "[B][O-]" RELATED SMILES [ChEBI:] synonym: "[BO](-)" RELATED [ChEBI:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "BO(-)" RELATED [IUPAC:] synonym: "Boron oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/BO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDUNNVFNOBEOOX-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "oxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:396 "Gmelin Registry Number" is_a: CHEBI:24834 ! inorganic anion [Term] id: CHEBI:30161 name: oxidoboron(1+) def: "A boron oxide that has formula BO." [] synonym: "[BO](+)" RELATED [ChEBI:] synonym: "B#[O+]" RELATED SMILES [ChEBI:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "BO(+)" RELATED [IUPAC:] synonym: "BO+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/BO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSXTYPBDUJXGF-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "oxidoboron(1+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35777 ! boron oxide [Term] id: CHEBI:30162 name: oxidoboron def: "A boron oxide that has formula BO." [] synonym: "[B]=O" RELATED SMILES [ChEBI:] synonym: "[BO]" RELATED [IUPAC:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "boron monooxide" RELATED [IUPAC:] synonym: "boron monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MOWNZPNSYMGTMD-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12505-77-0 "CAS Registry Number" is_a: CHEBI:35777 ! boron oxide [Term] id: CHEBI:30163 name: diboron trioxide def: "A boron oxide that has formula B2O3." [] synonym: "B2O3" RELATED [ChEBI:] synonym: "B2O3" RELATED FORMULA [ChEBI:] synonym: "Boric anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Boric oxide" RELATED [NIST Chemistry WebBook:] synonym: "Boron oxide" RELATED [ChemIDplus:] synonym: "diboron trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B2O3/c3-1-5-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JKWMSGQKBLHBQQ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O=BOB=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1303-86-2 "CAS Registry Number" xref: Gmelin:11108 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1303-86-2 "CAS Registry Number" is_a: CHEBI:35777 ! boron oxide [Term] id: CHEBI:30164 name: 5-diphospho-1D-myo-inositol pentakisphosphate alt_id: CHEBI:12124 alt_id: CHEBI:2119 def: "A myo-inositol pentakisphosphate with a diphosphate group at the 5-position." [] synonym: "(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [ChEBI:] synonym: "1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 5-diphosphate pentakisphosphate" RELATED [ChEBI:] synonym: "5-Diphosphoinositol pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "5-PP-InsP5" RELATED [KEGG COMPOUND:] synonym: "C6H19O27P7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/f/h7-8,10-11,13-14,16-17,19-20,22-23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-RIRJFYLUDF" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7970481 "Beilstein Registry Number" xref: KEGG COMPOUND:C11526 "KEGG COMPOUND" is_a: CHEBI:25447 ! myo-inositol pentakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_acid_of CHEBI:58628 ! 5-diphospho-1D-myo-inositol pentakisphosphate(13-) [Term] id: CHEBI:30165 name: boron(1+) def: "A monoatomic boron that has formula B." [] synonym: "[B+]" RELATED SMILES [ChEBI:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "B(+)" RELATED [IUPAC:] synonym: "Boron cation" RELATED [NIST Chemistry WebBook:] synonym: "boron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron, ion (B1+)" RELATED [ChemIDplus:] synonym: "InChI=1/B/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYFJXBYGHMZZPQ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14594-80-0 "CAS Registry Number" xref: Gmelin:39354 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14594-80-0 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33610 ! monoatomic boron [Term] id: CHEBI:30166 name: boride(1-) def: "A monoatomic boron that has formula B." [] synonym: "[B-]" RELATED SMILES [ChEBI:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "B(-)" RELATED [IUPAC:] synonym: "boride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/B/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGLYHUVZMIRFNT-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Gmelin:14907 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18869-19-7 "CAS Registry Number" is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:33610 ! monoatomic boron [Term] id: CHEBI:30167 name: boride(3-) def: "A monoatomic boron that has formula B." [] synonym: "[B-3]" RELATED SMILES [ChEBI:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "B(3-)" RELATED [IUPAC:] synonym: "boride" RELATED [IUPAC:] synonym: "boride(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QXUAMGWCVYZOLV-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:33610 ! monoatomic boron [Term] id: CHEBI:30168 name: boron(3+) def: "A monoatomic boron that has formula B." [] synonym: "[B+3]" RELATED SMILES [ChEBI:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "B(3+)" RELATED [IUPAC:] synonym: "boron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Boron, ion(3+)" RELATED [ChemIDplus:] synonym: "InChI=1/B/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FRWDHMWMHYXNLW-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22537-21-9 "CAS Registry Number" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:33610 ! monoatomic boron [Term] id: CHEBI:30169 name: boranetriyl group synonym: ">B-" RELATED [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "boranetriyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30149 ! borane [Term] id: CHEBI:30170 name: boranylidyne group synonym: "#B" RELATED [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "B#" RELATED [IUPAC:] synonym: "boranylidyne" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30149 ! borane [Term] id: CHEBI:30172 name: metaboric acid def: "A boron oxoacid that has formula B3H5O7." [] synonym: "(HBO2)n" RELATED [IUPAC:] synonym: "-(-B(OH)O-)-n" RELATED [IUPAC:] synonym: "B3H5O7" RELATED FORMULA [ChEBI:] synonym: "boron oxide hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "catena-poly[hydroxidoboron-mu-oxido]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B3H5O7/c4-1(5)9-3(8)10-2(6)7/h4-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJVLTQOLISOGIB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "metaboric acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:121829 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13460-50-9 "CAS Registry Number" is_a: CHEBI:33145 ! boron oxoacid [Term] id: CHEBI:30173 name: metaborate def: "A boron oxoanion that has formula B3O7." [] synonym: "(BO2(-))n" RELATED [IUPAC:] synonym: "-(-B(O(-))O-)-n(n-)" RELATED [IUPAC:] synonym: "B3O7" RELATED FORMULA [ChEBI:] synonym: "boron oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "catena-poly[(oxidoborate-mu-oxido)(1-)]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B3O7/c4-1(5)9-3(8)10-2(6)7/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NGKQNTOXCAGWRY-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "metaborate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1047 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14100-65-3 "CAS Registry Number" is_a: CHEBI:33619 ! boron oxoanion [Term] id: CHEBI:30174 name: perboric acid def: "A boron oxoacid that has formula H6B2O8." [] synonym: "[H+].[H+].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "dihydrogen tetrahydroxo-di-mu-peroxo-diborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen(tetrahydroxidodi-mu-peroxido-diborate)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2[(OH)2B(mu-OO)2B(OH)2]" RELATED [ChEBI:] synonym: "H2B2(O2)2(OH)4" RELATED [IUPAC:] synonym: "H6B2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2/p+2/fB2H4O8.2H/qm;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNIJRIIGBGFYHF-XMEXTUNPCM" RELATED InChIKey [ChEBI:] synonym: "perboric acid" EXACT [IUPAC:] synonym: "tetrahydroxo-di-(mu-peroxo)diboric(2-) acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33145 ! boron oxoacid [Term] id: CHEBI:30175 name: perborate(2-) def: "A boron oxoanion that has formula H4B2O8." [] synonym: "[(OH)2B(mu-OO)2B(OH)2](2-)" RELATED [ChEBI:] synonym: "[B2(O2)2(OH)4](2-)" RELATED [IUPAC:] synonym: "H4B2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNIJRIIGBGFYHF-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "perborate" RELATED [IUPAC:] synonym: "tetrahydroxidodi-mu-peroxido-diborate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:101759 "Gmelin Registry Number" is_a: CHEBI:33619 ! boron oxoanion [Term] id: CHEBI:30176 name: disodium perborate hexahydrate def: "A hydrate that has formula H16B2Na2O14." [] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "disodium tetrahydroxidodi-mu-peroxido-diborate--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "H16B2Na2O14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MCYPYXIRGFEFGL-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Na2[B2(O2)2(OH)4].6H2O" RELATED [ChEBI:] xref: ChemIDplus:10486-00-7 "CAS Registry Number" xref: Gmelin:293722 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate [Term] id: CHEBI:30177 name: hydroperoxo(trihydroxo)borate(1-) def: "A boron oxoanion that has formula BH4O5." [] synonym: "(dioxidanido)trihydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[B(OH)3(OOH)](-)" RELATED [ChEBI:] synonym: "[H]OO[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "BH4O5" RELATED FORMULA [ChEBI:] synonym: "hydroperoxy(trihydroxy)boranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH4O5/c2-1(3,4)6-5/h2-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCLALKWXQGIYAS-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Gmelin:305570 "Gmelin Registry Number" is_a: CHEBI:33619 ! boron oxoanion relationship: has_functional_parent CHEBI:33118 ! boric acid [Term] id: CHEBI:30178 name: sodium perborate def: "An inorganic sodium salt that has formula B2H4Na2O8." [] synonym: "[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "B2H4Na2O8" RELATED FORMULA [ChEBI:] synonym: "disodium tetrahydroxidodi-mu-peroxido-diborate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBUKJLNBQDQXLI-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Na2[B2(O2)2(OH)4]" RELATED [ChEBI:] synonym: "Sodium perborate" EXACT [ChemIDplus:] xref: ChemIDplus:15120-21-5 "CAS Registry Number" xref: Gmelin:121732 "Gmelin Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:30175 ! perborate(2-) [Term] id: CHEBI:30180 name: lead(4+) def: "An elemental lead that has formula Pb." [] synonym: "[Pb+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=TYDJWWAXVOMTQR-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "lead(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Lead, ion (Pb4+)" RELATED [ChemIDplus:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "Pb(4+)" RELATED [IUPAC:] xref: ChemIDplus:15158-12-0 "CAS Registry Number" xref: Gmelin:7611 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:37193 ! elemental lead [Term] id: CHEBI:30181 name: plumbane def: "A lead hydride that has formula H4Pb." [] synonym: "[H][Pb]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "Bleiwasserstoff" RELATED [ChEBI:] synonym: "H4Pb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Pb.4H" RELATED InChI [ChEBI:] synonym: "InChIKey=XRCKXJLUPOKIPF-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "lead tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "PbH4" RELATED [IUPAC:] synonym: "Plumban" RELATED [ChEBI:] synonym: "plumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridolead" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1078 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15875-18-0 "CAS Registry Number" is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:37184 ! lead hydride [Term] id: CHEBI:30182 name: tetraethyllead def: "An organolead compound that has formula C8H20Pb." [] synonym: "[PbEt4]" RELATED [MolBase:] synonym: "Bleitetraethyl" RELATED [ChEBI:] synonym: "C8H20Pb" RELATED FORMULA [ChEBI:] synonym: "CC[Pb](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=MRMOZBOQVYRSEM-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "PbEt4" RELATED [IUPAC:] synonym: "TEL" RELATED [NIST Chemistry WebBook:] synonym: "tetraethyl lead" RELATED [ChemIDplus:] synonym: "tetraethyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylplumbane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:3903146 "Beilstein Registry Number" xref: ChemIDplus:78-00-2 "CAS Registry Number" xref: Gmelin:68951 "Gmelin Registry Number" xref: MolBase:600 "MolBase" xref: NIST Chemistry WebBook:78-00-2 "CAS Registry Number" is_a: CHEBI:33586 ! organolead compound relationship: has_parent_hydride CHEBI:30181 ! plumbane [Term] id: CHEBI:30183 name: tetramethyllead def: "An organolead compound that has formula C4H12Pb." [] synonym: "Bleitetramethyl" RELATED [ChEBI:] synonym: "C4H12Pb" RELATED FORMULA [ChEBI:] synonym: "C[Pb](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CH3.Pb/h4*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=XOOGZRUBTYCLHG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "lead tetramethyl" RELATED [ChemIDplus:] synonym: "PbMe4" RELATED [IUPAC:] synonym: "tetramethyl lead" RELATED [ChemIDplus:] synonym: "tetramethyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethylplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "TML" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:3902986 "Beilstein Registry Number" xref: ChemIDplus:75-74-1 "CAS Registry Number" xref: Gmelin:2491 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-74-1 "CAS Registry Number" is_a: CHEBI:33586 ! organolead compound [Term] id: CHEBI:30184 name: tetraphenyllead def: "An organolead compound that has formula C24H20Pb." [] synonym: "c1ccc(cc1)[Pb](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C24H20Pb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4C6H5.Pb/c4*1-2-4-6-5-3-1;/h4*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=WBJSMHDYLOJVKC-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "PbPh4" RELATED [IUPAC:] synonym: "tetraphenyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylplumbane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:595-89-1 "CAS Registry Number" xref: NIST Chemistry WebBook:595-89-1 "CAS Registry Number" is_a: CHEBI:33586 ! organolead compound [Term] id: CHEBI:30185 name: zinc(0) def: "An elemental zinc that has formula Zn." [] synonym: "[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn" RELATED InChI [ChEBI:] synonym: "InChIKey=HCHKCACWOHOZIP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "zinc" RELATED [IUPAC:] synonym: "zinc(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "Zn(0)" RELATED [ChEBI:] synonym: "Znn" RELATED [IUPAC:] xref: ChemIDplus:7440-66-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-66-6 "CAS Registry Number" is_a: CHEBI:37253 ! elemental zinc [Term] id: CHEBI:30187 name: aluminium oxide synonym: "Al2O3" RELATED [IUPAC:] synonym: "Al2O3" RELATED FORMULA [ChEBI:] synonym: "alumina" RELATED [NIST Chemistry WebBook:] synonym: "aluminium(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminiumoxid" RELATED [ChEBI:] synonym: "aluminum oxide" RELATED [ChemIDplus:] synonym: "dialuminium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tonerde" RELATED [ChEBI:] xref: ChemIDplus:1344-28-1 "CAS Registry Number" xref: Gmelin:11099 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1344-28-1 "CAS Registry Number" is_a: CHEBI:33623 ! aluminium oxides [Term] id: CHEBI:30188 name: hydroxidooxidoaluminium def: "An aluminium hydroxide that has formula AlHO2." [] synonym: "[H]O[Al]=O" RELATED SMILES [ChEBI:] synonym: "AlHO2" RELATED FORMULA [ChEBI:] synonym: "AlO(OH)" RELATED [IUPAC:] synonym: "aluminum hydroxide oxide" RELATED [NIST Chemistry WebBook:] synonym: "aluminum hydroxide oxide (Al(OH)O)" RELATED [ChemIDplus:] synonym: "aluminum oxide hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "hydroxidooxidoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.H2O.O/h;1H2;/q+1;;/p-1/fAl.HO.O/h;1h;/qm;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FAHBNUUHRFUEAI-QMVDPMLTCV" RELATED InChIKey [ChEBI:] synonym: "OAlOH" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:24623-77-6 "CAS Registry Number" xref: Gmelin:463741 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24623-77-6 "CAS Registry Number" is_a: CHEBI:33623 ! aluminium oxides is_a: CHEBI:33626 ! aluminium hydroxides [Term] id: CHEBI:30189 name: gamma-hydroxidooxidoaluminium synonym: "AlHO2" RELATED FORMULA [ChEBI:] synonym: "AlO(OH) (boehmite type)" RELATED [IUPAC:] synonym: "Boehmite" RELATED [ChemIDplus:] synonym: "Boehmite (Al(OH)O)" RELATED [ChemIDplus:] synonym: "gamma-AlO(OH)" RELATED [ChEBI:] synonym: "hydroxidooxidoaluminium (boehmite type)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1318-23-6 "CAS Registry Number" xref: Gmelin:368741 "Gmelin Registry Number" is_a: CHEBI:30188 ! hydroxidooxidoaluminium [Term] id: CHEBI:30190 name: alpha-hydroxidooxidoaluminium synonym: "AlHO2" RELATED FORMULA [ChEBI:] synonym: "AlO(OH) (diaspore type)" RELATED [IUPAC:] synonym: "alpha-AlO(OH)" RELATED [ChEBI:] synonym: "diaspore" RELATED [ChEBI:] synonym: "Diaspore (Al(OH)O)" RELATED [ChemIDplus:] synonym: "hydroxidooxidoaluminium (diaspore type)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14457-84-2 "CAS Registry Number" xref: Gmelin:6007 "Gmelin Registry Number" xref: Gmelin:946542 "Gmelin Registry Number" is_a: CHEBI:30188 ! hydroxidooxidoaluminium [Term] id: CHEBI:30191 name: alpha-aluminium oxide synonym: "Al2O3" RELATED FORMULA [ChEBI:] synonym: "Al2O3 (corundum type)" RELATED [IUPAC:] synonym: "alpha-Al2O3" RELATED [ChEBI:] synonym: "alpha-alumina" RELATED [ChEBI:] synonym: "alpha-Aluminiumoxid" RELATED [ChEBI:] synonym: "aluminium(III) oxide (corundum type)" EXACT IUPAC_NAME [IUPAC:] synonym: "corundum" RELATED [ChemIDplus:] synonym: "Korund" RELATED [ChemIDplus:] xref: ChemIDplus:1302-74-5 "CAS Registry Number" xref: Gmelin:33897 "Gmelin Registry Number" xref: Gmelin:81283 "Gmelin Registry Number" is_a: CHEBI:30187 ! aluminium oxide [Term] id: CHEBI:30192 name: gamma-aluminium oxide synonym: "Al2O3" RELATED FORMULA [ChEBI:] synonym: "gamma- Aluminiumoxid" RELATED [ChEBI:] synonym: "gamma-Al2O3" RELATED [ChEBI:] synonym: "gamma-alumina" RELATED [ChEBI:] xref: Gmelin:21086 "Gmelin Registry Number" is_a: CHEBI:30187 ! aluminium oxide [Term] id: CHEBI:30194 name: gamma-aluminium hydroxide synonym: "Al(OH)3 (gibbsite type)" RELATED [IUPAC:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] synonym: "aluminium hydroxide (gibbsite type)" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Al(OH)3" RELATED [ChEBI:] synonym: "gibbsite" RELATED [ChEBI:] synonym: "Gibbsite (Al(OH)3)" RELATED [ChemIDplus:] synonym: "hydrargillite" RELATED [ChEBI:] xref: ChemIDplus:14762-49-3 "CAS Registry Number" xref: Gmelin:262682 "Gmelin Registry Number" xref: Gmelin:813931 "Gmelin Registry Number" xref: Gmelin:813976 "Gmelin Registry Number" is_a: CHEBI:33130 ! aluminium hydroxide [Term] id: CHEBI:30195 name: alpha-aluminium hydroxide synonym: "Al(OH)3 (bayerite type)" RELATED [IUPAC:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] synonym: "alpha-Al(OH)3" RELATED [ChEBI:] synonym: "aluminium hydroxide (bayerite type)" EXACT IUPAC_NAME [IUPAC:] synonym: "bayerite" RELATED [ChEBI:] xref: Gmelin:45324 "Gmelin Registry Number" xref: Gmelin:76002 "Gmelin Registry Number" is_a: CHEBI:33130 ! aluminium hydroxide [Term] id: CHEBI:30196 name: hexaaquaaluminium(3+) def: "An aluminium coordination entity that has formula H12AlO6." [] synonym: "[Al(OH2)6](3+)" RELATED [IUPAC:] synonym: "[H][O]([H])[Al+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "H12AlO6" RELATED FORMULA [ChEBI:] synonym: "hexaaquaaluminium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YPUVTLQZHBUGSK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:26562 "Gmelin Registry Number" xref: MolBase:486 "MolBase" is_a: CHEBI:36668 ! aluminium coordination entity [Term] id: CHEBI:30197 name: diaquahydrogen(1+) def: "An oxygen hydride that has formula H5O2." [] synonym: "[H(OH2)2](+)" RELATED [IUPAC:] synonym: "[H][O]([H])[H+][O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "diaquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H5O2" RELATED FORMULA [ChEBI:] synonym: "H5O2(+)" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H5O2/c1-3-2/h1-2H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBSGOCLVQAVBDW-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Gmelin:941 "Gmelin Registry Number" xref: NIST Chemistry WebBook:22206-74-2 "CAS Registry Number" is_a: CHEBI:33693 ! oxygen hydride [Term] id: CHEBI:30198 name: dichloridooxygen def: "An oxygen halide that has formula Cl2O." [] synonym: "[OCl2]" RELATED [IUPAC:] synonym: "Chlorine monoxide" RELATED [ChemIDplus:] synonym: "Cl2O" RELATED FORMULA [ChEBI:] synonym: "ClOCl" RELATED [IUPAC:] synonym: "ClOCl" RELATED SMILES [ChEBI:] synonym: "dichloridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichlorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "dichlorooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cl2O/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RCJVRSBWZCNNQT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7791-21-1 "CAS Registry Number" xref: Gmelin:1340 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7791-21-1 "CAS Registry Number" is_a: CHEBI:50081 ! oxygen halide [Term] id: CHEBI:30199 name: trioxidosilicate(.1-) def: "A silicon oxide that has formula O3Si." [] synonym: "[O][Si]([O-])=O" RELATED SMILES [ChEBI:] synonym: "[SiO3](.-)" RELATED [ChEBI:] synonym: "InChI=1/O3Si/c1-4(2)3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBOHKLZBATVDTL-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O3Si" RELATED FORMULA [ChEBI:] synonym: "SiO3 radical anion" RELATED [NIST Chemistry WebBook:] synonym: "SiO3(.-)" RELATED [IUPAC:] synonym: "trioxidosilicate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33327 ! silicon oxide is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:3020 name: benzalkonium chloride def: "A class of quaternary ammonium chloride salts in which the nitrogen is substituted by a benzyl group, two methyl groups and an even-numbered alkyl chain." [] synonym: "[Cl-].C[N+](C)([*])Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "ADBAC" RELATED [ChEBI:] synonym: "Alkyl dimethylbenzyl ammonium chloride" RELATED [ChemIDplus:] synonym: "Alkylbenzyldimethylammonium chloride" RELATED [ChemIDplus:] synonym: "Alkyldimethyl(phenylmethyl)quaternary ammonium chlorides" RELATED [ChemIDplus:] synonym: "Alkyldimethylbenzylammonium chloride" RELATED [ChemIDplus:] synonym: "benzalkonii chloridum" RELATED INN [ChemIDplus:] synonym: "Benzalkonium chloride" EXACT [KEGG COMPOUND:] synonym: "benzalkonium chloride" RELATED INN [KEGG DRUG:] synonym: "benzalkonium chlorides" RELATED [ChEBI:] synonym: "C9H13NR.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorure de benzalkonium" RELATED INN [ChemIDplus:] synonym: "cloruro de benzalconio" RELATED INN [ChemIDplus:] xref: ChemIDplus:8001-54-5 "CAS Registry Number" xref: CiteXplore:7526642 "PubMed citation" xref: KEGG COMPOUND:C08037 "KEGG COMPOUND" xref: KEGG DRUG:D00857 "KEGG DRUG" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:36094 ! organic chloride salt relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35195 ! surfactant relationship: has_role CHEBI:48219 ! disinfectant [Term] id: CHEBI:30200 name: kaempferol 3-O-glucoside alt_id: CHEBI:493083 def: "A glycosyloxyflavone that has formula C21H20O11." [] synonym: "3,4',5,7-Tetrahydroxyflavone-3-glucoside" RELATED [ChemIDplus:] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "Astragalin" RELATED [ChemIDplus:] synonym: "C21H20O11" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPUKWEQWGBDDQB-QSOFNFLRBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:480-10-4 "CAS Registry Number" is_a: CHEBI:50018 ! glycosyloxyflavone relationship: has_functional_parent CHEBI:28499 ! kaempferol [Term] id: CHEBI:30201 name: hexafluorophosphate(1-) alt_id: CHEBI:403349 def: "A phosphorus halide that has formula F6P." [] synonym: "[PF6](-)" RELATED [IUPAC:] synonym: "F6P" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoro-lambda(5)-phosphanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/F6P/c1-7(2,3,4,5)6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQLCJWAZJINEB-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "PF6(-)" RELATED [IUPAC:] xref: Gmelin:2704 "Gmelin Registry Number" is_a: CHEBI:37378 ! phosphorus halide [Term] id: CHEBI:30202 name: phosphorus pentafluoride def: "A phosphorus halide that has formula F5P." [] synonym: "[PF5]" RELATED [IUPAC:] synonym: "F5P" RELATED FORMULA [ChEBI:] synonym: "FP(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F5P/c1-6(2,3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=OBCUTHMOOONNBS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "pentafluoridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "PF5" RELATED [IUPAC:] synonym: "phosphorus pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(V) fluoride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7647-19-0 "CAS Registry Number" xref: Gmelin:2397 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7647-19-0 "CAS Registry Number" is_a: CHEBI:37378 ! phosphorus halide [Term] id: CHEBI:30203 name: tetrafluorophosphate(1-) def: "A phosphorus halide that has formula F4P." [] synonym: "[PF4](-)" RELATED [ChEBI:] synonym: "F4P" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4P/c1-5(2,3)4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAKJPRUKTVKWNX-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "PF4(-)" RELATED [IUPAC:] synonym: "PF4-" RELATED [NIST Chemistry WebBook:] synonym: "tetrafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluorophosphanuide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:323688 "Gmelin Registry Number" xref: NIST Chemistry WebBook:25443-47-4 "CAS Registry Number" is_a: CHEBI:37378 ! phosphorus halide [Term] id: CHEBI:30204 name: tetrafluorophosphonium def: "A phosphorus halide that has formula F4P." [] synonym: "[PF4](+)" RELATED [MolBase:] synonym: "F4P" RELATED FORMULA [ChEBI:] synonym: "F[P+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4P/c1-5(2,3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHEJMCHRGUAKFT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "PF4(+)" RELATED [IUPAC:] synonym: "PF4+" RELATED [NIST Chemistry WebBook:] synonym: "tetrafluoridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluorophosphanium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:745787 "Gmelin Registry Number" xref: MolBase:1236 "MolBase" is_a: CHEBI:37378 ! phosphorus halide relationship: has_parent_hydride CHEBI:30282 ! phosphonium [Term] id: CHEBI:30205 name: phosphorus trifluoride def: "A phosphorus halide that has formula F3P." [] synonym: "[PF3]" RELATED [MolBase:] synonym: "F3P" RELATED FORMULA [ChEBI:] synonym: "FP(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F3P/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=WKFBZNUBXWCCHG-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "PF3" RELATED [IUPAC:] synonym: "phosphorus trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluorophosphane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-55-3 "CAS Registry Number" xref: Gmelin:1632 "Gmelin Registry Number" xref: MolBase:466 "MolBase" xref: NIST Chemistry WebBook:7783-55-3 "CAS Registry Number" is_a: CHEBI:37378 ! phosphorus halide [Term] id: CHEBI:30206 name: phosphanetriyl group synonym: ">P-" RELATED [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "phosphanetriyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30278 ! phosphane [Term] id: CHEBI:30207 name: phosphorus(.) def: "A monoatomic phosphorus that has formula P." [] synonym: "[P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "monophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "P(.)" RELATED [IUPAC:] synonym: "phosphorus atom" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(.)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:7723-14-0 "CAS Registry Number" is_a: CHEBI:33466 ! monoatomic phosphorus [Term] id: CHEBI:30210 name: fluorophosphoric acid def: "A fluorine molecular entity that has formula H2FO3P." [] synonym: "[PFO(OH)2]" RELATED [ChEBI:] synonym: "H2FO3P" RELATED FORMULA [ChEBI:] synonym: "H2PFO3" RELATED [IUPAC:] synonym: "InChI=1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWYMPOCYEZONEA-IBIRENAJCT" RELATED InChIKey [ChEBI:] synonym: "Monofluorophosphoric acid" RELATED [ChemIDplus:] synonym: "OP(O)(F)=O" RELATED SMILES [ChEBI:] synonym: "phosphorofluoridic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13537-32-1 "CAS Registry Number" xref: Gmelin:100863 "Gmelin Registry Number" is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:30212 name: photon alt_id: CHEBI:10581 alt_id: CHEBI:14383 def: "Particle of zero charge, zero rest mass, spin quantum number 1, energy hnu and momentum hnu/c (h is the Planck constant, nu the frequency of radiation and c the speed of light), carrier of electromagnetic force." [] synonym: "foton" RELATED [ChEBI:] synonym: "gamma" RELATED [IUPAC:] synonym: "hnu" RELATED [IUPAC:] synonym: "Lichtquant" RELATED [ChEBI:] synonym: "Light" RELATED [KEGG COMPOUND:] synonym: "light quantum" RELATED [ChEBI:] synonym: "photon" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00205 "KEGG COMPOUND" is_a: CHEBI:36341 ! boson [Term] id: CHEBI:30213 name: muonium def: "Atom-like particle consisting of a positive muon and an electron." [] synonym: "[*]" RELATED SMILES [ChEBI:] synonym: "Mu" RELATED FORMULA [ChEBI:] synonym: "mu(+)e(-)" RELATED [IUPAC:] synonym: "Mu(.)" RELATED [IUPAC:] synonym: "muonium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 ! muonium molecular entity relationship: has_part CHEBI:10545 ! electron relationship: has_part CHEBI:30214 ! antimuon [Term] id: CHEBI:30214 name: antimuon def: "Elementary particle not affected by the strong force having a spin 1/2, a positive elementary charge and a rest mass of 0.113428913(17) u, or 105.658389(34) MeV." [] synonym: "Mu" RELATED FORMULA [ChEBI:] synonym: "mu(+)" RELATED [IUPAC:] synonym: "Mu(+)" RELATED [IUPAC:] synonym: "positive muon" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36338 ! lepton [Term] id: CHEBI:30215 name: muonide synonym: "*" RELATED SMILES [ChEBI:] synonym: "Mu" RELATED FORMULA [ChEBI:] synonym: "mu(+)(e(-))2" RELATED [IUPAC:] synonym: "Mu(-)" RELATED [IUPAC:] synonym: "muonide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 ! muonium molecular entity relationship: has_part CHEBI:10545 ! electron relationship: has_part CHEBI:30214 ! antimuon [Term] id: CHEBI:30216 name: alpha-particle def: "Nucleus of the (4)He atom." [] synonym: "(4)He(2+)" RELATED [IUPAC:] synonym: "[4He++]" RELATED SMILES [ChEBI:] synonym: "alpha" RELATED [IUPAC:] synonym: "alpha-particle" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-particle" EXACT [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "helium-4(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He/q+2/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-IGMARMGPEU" RELATED InChIKey [ChEBI:] xref: Gmelin:53474 "Gmelin Registry Number" is_a: CHEBI:33252 ! atomic nucleus is_a: CHEBI:33316 ! helium(2+) [Term] id: CHEBI:30217 name: helium atom def: "A s-block element atom that has formula He." [] synonym: "2He" RELATED [IUPAC:] synonym: "[He]" RELATED SMILES [ChEBI:] synonym: "He" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "helio" RELATED [ChEBI:] synonym: "helium" RELATED [ChEBI:] synonym: "Helium" RELATED [ChEBI:] synonym: "helium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Gmelin:16294 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-59-7 "CAS Registry Number" xref: WebElements:He "WebElements" is_a: CHEBI:33309 ! noble gas atom is_a: CHEBI:33559 ! s-block element atom [Term] id: CHEBI:30218 name: helium-3 atom def: "The stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium." [] synonym: "(3)2He" RELATED [IUPAC:] synonym: "(3)He" RELATED [IUPAC:] synonym: "(3He)helium" RELATED [ChemIDplus:] synonym: "[3He]" RELATED SMILES [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "helium, isotope of mass 3" RELATED [ChemIDplus:] synonym: "helium-3" RELATED [ChEBI:] synonym: "helium-3" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-BJUDXGSMER" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14762-55-1 "CAS Registry Number" xref: Gmelin:14208 "Gmelin Registry Number" is_a: CHEBI:30217 ! helium atom relationship: has_part CHEBI:30220 ! helion [Term] id: CHEBI:30219 name: helium-4 atom def: "The stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium." [] synonym: "(4)2He" RELATED [IUPAC:] synonym: "(4)He" RELATED [IUPAC:] synonym: "[4He]" RELATED SMILES [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "helium-4" RELATED [ChEBI:] synonym: "helium-4" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-IGMARMGPEH" RELATED InChIKey [ChEBI:] xref: Gmelin:14207 "Gmelin Registry Number" is_a: CHEBI:30217 ! helium atom relationship: has_part CHEBI:30216 ! alpha-particle [Term] id: CHEBI:30220 name: helion def: "Nucleus of the (3)He atom." [] synonym: "(3)He(2+)" RELATED [IUPAC:] synonym: "[3He++]" RELATED SMILES [ChEBI:] synonym: "h" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "helion" EXACT IUPAC_NAME [IUPAC:] synonym: "helium-3(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He/q+2/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-BJUDXGSMEE" RELATED InChIKey [ChEBI:] is_a: CHEBI:33252 ! atomic nucleus is_a: CHEBI:33316 ! helium(2+) [Term] id: CHEBI:30221 name: helium(.1+) def: "A monoatomic helium that has formula He." [] synonym: "[He+]" RELATED SMILES [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "He(.+)" RELATED [IUPAC:] synonym: "helium cation" RELATED [NIST Chemistry WebBook:] synonym: "helium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLNXTEZOQCZJBA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Gmelin:15191 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14234-48-1 "CAS Registry Number" is_a: CHEBI:33315 ! monoatomic helium is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:30222 name: neutron def: "Nuclear particle of zero charge, spin 1/2 and rest mass of 1.008664904(14) u." [] synonym: "(1)0n" RELATED [ChEBI:] synonym: "n" RELATED [IUPAC:] synonym: "neutron" EXACT [ChEBI:] synonym: "neutron" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33253 ! nucleon [Term] id: CHEBI:30223 name: electron neutrino synonym: "electron neutrino" EXACT [IUPAC:] synonym: "neutrino" EXACT IUPAC_NAME [IUPAC:] synonym: "nue" RELATED [ChEBI:] is_a: CHEBI:36352 ! neutrino [Term] id: CHEBI:30224 name: positronium def: "Atom-like pair of particles consisting of an anti-electron (positron) and an electron." [] synonym: "*" RELATED SMILES [ChEBI:] synonym: "e(+)e(-)" RELATED [IUPAC:] synonym: "positronium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ps" RELATED [ChEBI:] is_a: CHEBI:46619 ! positronium molecular entity relationship: has_part CHEBI:10545 ! electron relationship: has_part CHEBI:30225 ! positron [Term] id: CHEBI:30225 name: positron def: "Elementary particle not affected by the strong force having a spin 1/2, a positive elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] synonym: "[*+]" RELATED SMILES [ChEBI:] synonym: "beta(+)" RELATED [ChEBI:] synonym: "e(+)" RELATED [IUPAC:] synonym: "positron" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36338 ! lepton [Term] id: CHEBI:30226 name: azanidylidene group synonym: "(-)N=" RELATED [IUPAC:] synonym: "=N(-)" RELATED [IUPAC:] synonym: "amidylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "azanidylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29337 ! azanide [Term] id: CHEBI:30227 name: azanediidyl group synonym: "-N(2-)" RELATED [IUPAC:] synonym: "azanediidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:30228 name: azanetriyl group synonym: "-N<" RELATED [IUPAC:] synonym: "azanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "nitrilo" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52899 ! aza group relationship: is_substituent_group_from CHEBI:16134 ! ammonia [Term] id: CHEBI:30229 name: azanylylidene group def: "A group used for compounds where a trivalent N atom replaces the group CH." [] synonym: "-N=" RELATED [IUPAC:] synonym: "azanylylidene" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:52899 ! aza group [Term] id: CHEBI:3023 name: benzbromarone alt_id: CHEBI:474182 def: "A ketone that has formula C17H12Br2O3." [] synonym: "(3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran" RELATED [ChemIDplus:] synonym: "3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone" RELATED [ChemIDplus:] synonym: "Benzbromarone" EXACT [KEGG DRUG:] synonym: "C17H12Br2O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WHQCHUCQKNIQEC-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Uroleap (TN)" RELATED [KEGG DRUG:] xref: Beilstein:273668 "Beilstein Registry Number" xref: ChemIDplus:3562-84-3 "CAS Registry Number" xref: KEGG DRUG:3562-84-3 "CAS Registry Number" xref: KEGG DRUG:D01056 "KEGG DRUG" is_a: CHEBI:17087 ! ketone is_a: CHEBI:38830 ! 1-benzofurans relationship: has_functional_parent CHEBI:19391 ! 2,6-dibromophenol [Term] id: CHEBI:30230 name: azanylidyne group synonym: "#N" RELATED [IUPAC:] synonym: "azanylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:30231 name: nitrogen trifluoride def: "A nitrogen halide that has formula F3N." [] synonym: "[NF3]" RELATED [IUPAC:] synonym: "F3N" RELATED FORMULA [ChEBI:] synonym: "FN(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F3N/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGCUCJTUSOZKP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "NF3" RELATED [IUPAC:] synonym: "nitrogen fluoride" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroamine" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroammonia" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroazane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-54-2 "CAS Registry Number" xref: Gmelin:1551 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7783-54-2 "CAS Registry Number" is_a: CHEBI:37381 ! nitrogen halide [Term] id: CHEBI:30232 name: abieta-7,13-diene alt_id: CHEBI:10771 alt_id: CHEBI:29508 def: "An abietadiene that has formula C20H32." [] synonym: "(-)-Abietadiene" RELATED [KEGG COMPOUND:] synonym: "(4aS,4bR,10aS)-7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene" RELATED [ChEBI:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-7,13-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Abietadiene" RELATED [KEGG COMPOUND:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBPXZLJCPUPNGH-CMKODMSKBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2504776 "Beilstein Registry Number" xref: KEGG COMPOUND:35241-40-8 "CAS Registry Number" xref: KEGG COMPOUND:C11878 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104050002 "LIPID MAPS instance" is_a: CHEBI:50072 ! abietadiene [Term] id: CHEBI:30233 name: tetrafluoroammonium def: "A quaternary ammonium ion that has formula F4N." [] synonym: "[NF4](+)" RELATED [ChEBI:] synonym: "F4N" RELATED FORMULA [ChEBI:] synonym: "F[N+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4N/c1-5(2,3)4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDOAUKNENSIPAZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "NF4(+)" RELATED [IUPAC:] synonym: "tetrafluoridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroammonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroazanium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2028 "Gmelin Registry Number" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:30234 name: fluoridohydrogen(.1+) def: "A hydrogen halide that has formula HF." [] synonym: "[F+][H]" RELATED SMILES [ChEBI:] synonym: "fluoraniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridohydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HF" RELATED FORMULA [ChEBI:] synonym: "HF(+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/FH/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCZNJFDPFDGYDB-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12381-92-9 "CAS Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:37140 ! hydrogen halide [Term] id: CHEBI:30235 name: uranium hexafluoride def: "An uranium halide that has formula F6U." [] synonym: "[UF6]" RELATED [IUPAC:] synonym: "F6U" RELATED FORMULA [ChEBI:] synonym: "F[U](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridouranium" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexafluorouranium" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/6FH.U/h6*1H;/q;;;;;;+6/p-6/f6F.U/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SANRKQGLYCLAFE-YKYFQTKJCL" RELATED InChIKey [ChEBI:] synonym: "uranium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-81-5 "CAS Registry Number" xref: Gmelin:2923 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7783-81-5 "CAS Registry Number" is_a: CHEBI:33430 ! uranium halide [Term] id: CHEBI:30236 name: difluorine def: "A diatomic fluorine that has formula F2." [] synonym: "bifluoriden" RELATED [NIST Chemistry WebBook:] synonym: "difluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "F2" RELATED [IUPAC:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "FF" RELATED SMILES [ChEBI:] synonym: "fluorine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/F2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGOKWXKJXAPGV-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7782-41-4 "CAS Registry Number" xref: Gmelin:544 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-41-4 "CAS Registry Number" is_a: CHEBI:36890 ! diatomic fluorine [Term] id: CHEBI:30237 name: difluorine(.1+) def: "A diatomic fluorine that has formula F2." [] synonym: "[F2](.+)" RELATED [ChEBI:] synonym: "difluorine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "difluorine(1+)" RELATED [IUPAC:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "F2(+)" RELATED [IUPAC:] synonym: "F2+" RELATED [NIST Chemistry WebBook:] synonym: "F[F+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCZTVBPMAMPCIP-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Gmelin:217235 "Gmelin Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:36890 ! diatomic fluorine [Term] id: CHEBI:30238 name: difluoride(.1-) def: "A diatomic fluorine that has formula F2." [] synonym: "[F2](.-)" RELATED [ChEBI:] synonym: "difluoride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "difluoride(1-)" RELATED [IUPAC:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "F2(-)" RELATED [IUPAC:] synonym: "F[F-]" RELATED SMILES [ChEBI:] synonym: "fluorine anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/F2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVOOTFCSKAFKLT-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Gmelin:545 "Gmelin Registry Number" is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:36890 ! diatomic fluorine [Term] id: CHEBI:30239 name: fluorine(.) def: "A monoatomic fluorine that has formula F." [] synonym: "[F]" RELATED SMILES [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "F(.)" RELATED [IUPAC:] synonym: "fluorine atom" RELATED [NIST Chemistry WebBook:] synonym: "fluorine radical" RELATED [NIST Chemistry WebBook:] synonym: "fluorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/F" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKRFDGAMUMZLT-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "monofluorine" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:16281 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14762-94-8 "CAS Registry Number" is_a: CHEBI:36895 ! monoatomic fluorine [Term] id: CHEBI:3024 name: benzenamine sulfate relationship: has_functional_parent CHEBI:17296 ! aniline relationship: has_functional_parent CHEBI:9330 ! sulfamic acid [Term] id: CHEBI:30240 name: fluorine(1+) def: "A monoatomic fluorine that has formula F." [] synonym: "[F+]" RELATED SMILES [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "F(+)" RELATED [IUPAC:] synonym: "Fluorine cation" RELATED [NIST Chemistry WebBook:] synonym: "fluorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/F/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMHDQOWNISVSPD-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Gmelin:15174 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14701-13-4 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:36895 ! monoatomic fluorine [Term] id: CHEBI:30241 name: fluorosyl group synonym: "-FO" RELATED [IUPAC:] synonym: "fluorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "OF-" RELATED [IUPAC:] synonym: "oxo-lambda(3)-fluoranyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:47862 ! fluorous acid [Term] id: CHEBI:30242 name: fluoridooxygen(.) def: "A fluorine oxide that has formula FO." [] synonym: "[O]F" RELATED SMILES [ChEBI:] synonym: "fluoridooxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/FO/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FXOFAYKVTOLJTJ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "OF(.)" RELATED [IUPAC:] synonym: "oxygen fluoride" RELATED [ChemIDplus:] synonym: "oxygen monofluoride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:12061-70-0 "CAS Registry Number" xref: Gmelin:535 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12061-70-0 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37752 ! fluorine oxide [Term] id: CHEBI:30243 name: fluoridooxygen(1+) def: "A fluorine oxide that has formula FO." [] synonym: "fluoridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/FO/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYDJPXZJMHGWTB-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O=[F+]" RELATED SMILES [ChEBI:] synonym: "OF(+)" RELATED [IUPAC:] xref: Gmelin:647205 "Gmelin Registry Number" is_a: CHEBI:37752 ! fluorine oxide [Term] id: CHEBI:30244 name: hypofluorite def: "A fluorine oxoanion that has formula FO." [] synonym: "[O-]F" RELATED SMILES [ChEBI:] synonym: "fluoridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "FO anion" RELATED [NIST Chemistry WebBook:] synonym: "FO(-)" RELATED [IUPAC:] synonym: "hypofluorite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/FO/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMUWIFNDNXXSQA-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Gmelin:536 "Gmelin Registry Number" is_a: CHEBI:37752 ! fluorine oxide is_a: CHEBI:47865 ! fluorine oxoanion relationship: is_conjugate_base_of CHEBI:47864 ! hypofluorous acid [Term] id: CHEBI:30245 name: linoleate alt_id: CHEBI:12272 alt_id: CHEBI:14515 alt_id: CHEBI:20826 alt_id: CHEBI:528880 def: "An octadecadienoate that has formula C18H31O2." [] synonym: "(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "(9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-/fC18H31O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYHQOLUKZRVURQ-CJINVOSBDI" RELATED InChIKey [ChEBI:] synonym: "linoleic acid, ion(1-)" RELATED [ChemIDplus:] xref: Beilstein:4139597 "Beilstein Registry Number" xref: ChEBI:C01595 "KEGG COMPOUND" xref: ChemIDplus:1509-85-9 "CAS Registry Number" xref: Gmelin:667201 "Gmelin Registry Number" is_a: CHEBI:25626 ! octadecadienoate relationship: is_conjugate_base_of CHEBI:17351 ! linoleic acid [Term] id: CHEBI:30248 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc alt_id: CHEBI:10379 alt_id: CHEBI:12348 alt_id: CHEBI:13377 alt_id: CHEBI:22759 alt_id: CHEBI:22771 def: "A glucosamine oligosaccharide that has formula C26H45NO21." [] synonym: "beta-D-gal-(1->3)-beta-D-glcNAc-(1->3)-beta-D-gal-(1->4)-D-glc" EXACT [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23u,24+,25+,26+/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=AXQLFFDZXPOFPO-LKYQEWIXDC" RELATED InChIKey [ChEBI:] synonym: "Lacto-N-tetraose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06371 "KEGG COMPOUND" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:30249 name: N-formyl-L-kynurenine alt_id: CHEBI:12505 alt_id: CHEBI:13100 alt_id: CHEBI:21712 alt_id: CHEBI:6215 def: "A N-formylkynurenine that has formula C11H12N2O4." [] synonym: "(2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-formamidobenzoyl)-L-alanine" RELATED [ChEBI:] synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1/f/h13,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHJHXPTQMMKCA-YXZQDHJZDZ" RELATED InChIKey [ChEBI:] synonym: "L-Formylkynurenine" RELATED [KEGG COMPOUND:] synonym: "N'-formylkynurenine" RELATED [ChemIDplus:] synonym: "N-Formyl-L-kynurenine" EXACT [KEGG COMPOUND:] synonym: "N-formylkynurenine" RELATED [ChemIDplus:] xref: KEGG COMPOUND:1022-31-7 "CAS Registry Number" xref: KEGG COMPOUND:C02700 "KEGG COMPOUND" is_a: CHEBI:18377 ! N-formylkynurenine relationship: has_functional_parent CHEBI:16946 ! L-kynurenine relationship: is_tautomer_of CHEBI:58629 ! N-formyl-L-kynurenine zwitterion [Term] id: CHEBI:30250 name: tetracarbonylferrate(2-) def: "A metal carbonyl that has formula C4FeO4." [] synonym: "[Fe(CO)4](2-)" RELATED [IUPAC:] synonym: "C4FeO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CN.Fe/c4*1-2;/q;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SVDMRGAXKUNNSI-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "N#C[Fe--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "tetracarbonylferrate(-II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:82666 "Gmelin Registry Number" xref: MolBase:264 "MolBase" is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:30251 name: pentacarbonyliron def: "A metal carbonyl that has formula C5FeO5." [] synonym: "[Fe(CO)5]" RELATED [IUPAC:] synonym: "[O]#C[Fe](C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "C5FeO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/5CO.Fe/c5*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=FYOFOKCECDGJBF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "iron pentacarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "pentacarbonyliron" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacarbonyliron(0)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13463-40-6 "CAS Registry Number" xref: Gmelin:3567 "Gmelin Registry Number" xref: Gmelin:3568 "Gmelin Registry Number" xref: MolBase:49 "MolBase" xref: NIST Chemistry WebBook:13463-40-6 "CAS Registry Number" is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:30252 name: disulfidocarbonate(.1-) def: "An organic radical anion that has formula CS2." [] synonym: "[CS2](.-)" RELATED [ChEBI:] synonym: "[S-][C]=S" RELATED SMILES [ChEBI:] synonym: "carbon disulfide anion" RELATED [NIST Chemistry WebBook:] synonym: "CS2" RELATED FORMULA [ChEBI:] synonym: "CS2(.-)" RELATED [IUPAC:] synonym: "disulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CHS2/c2-1-3/h(H,2,3)/p-1/fCS2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXNHFAEAYOPFL-BLUIEFQTCP" RELATED InChIKey [ChEBI:] synonym: "sulfidothioxomethyl" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5491564 "Beilstein Registry Number" xref: NIST Chemistry WebBook:12122-00-8 "CAS Registry Number" is_a: CHEBI:36877 ! organic radical anion [Term] id: CHEBI:30253 name: carbon monosulfide def: "An organosulfur compound that has formula CS." [] synonym: "[C-]#[S+]" RELATED SMILES [ChEBI:] synonym: "carbon monosulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbon monosulfide" EXACT [NIST Chemistry WebBook:] synonym: "Carbon sulfide" RELATED [ChemIDplus:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CS/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DXHPZXWIPWDXHJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "sulfidocarbon" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1697516 "Beilstein Registry Number" xref: Beilstein:1918616 "Beilstein Registry Number" xref: ChemIDplus:2944-05-0 "CAS Registry Number" xref: Gmelin:648 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2944-05-0 "CAS Registry Number" is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:30254 name: sulfidocarbon(.1+) def: "An organic radical cation that has formula CS." [] synonym: "[C]#[S+]" RELATED SMILES [ChEBI:] synonym: "carbon monosulfide, positive ion" RELATED [NIST Chemistry WebBook:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "CS(.+)" RELATED [IUPAC:] synonym: "InChI=1/CS/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITHBHNXWPWSYRD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "sulfidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4124567 "Beilstein Registry Number" xref: Gmelin:81636 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12351-95-0 "CAS Registry Number" is_a: CHEBI:36881 ! organic radical cation [Term] id: CHEBI:30255 name: sulfidocarbonate(.1-) def: "An organic radical anion that has formula CS." [] synonym: "[C-]=S" RELATED SMILES [ChEBI:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "CS(.-)" RELATED [IUPAC:] synonym: "InChI=1/CS/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSOZVKCVXLMCHJ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "sulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36877 ! organic radical anion [Term] id: CHEBI:30256 name: thiocarbonyl group synonym: ">C=S" RELATED [IUPAC:] synonym: "carbonothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "thiocarbonyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51422 ! organodiyl group [Term] id: CHEBI:30257 name: carbonothioylidene group synonym: "=C=S" RELATED [ChEBI:] synonym: "carbonothioylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:30258 name: trithiocarbonate def: "A thiocarbonyl compound that has formula CS3." [] synonym: "[CS3](2-)" RELATED [ChEBI:] synonym: "[S-]C([S-])=S" RELATED SMILES [ChEBI:] synonym: "CS3" RELATED FORMULA [ChEBI:] synonym: "CS3(2-)" RELATED [IUPAC:] synonym: "InChI=1/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-2/fCS3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HIZCIEIDIFGZSS-GQPFNBDYCJ" RELATED InChIKey [ChEBI:] synonym: "trisulfidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3903578 "Beilstein Registry Number" xref: Gmelin:164141 "Gmelin Registry Number" is_a: CHEBI:50492 ! thiocarbonyl compound relationship: is_conjugate_base_of CHEBI:50556 ! hydrogen trithiocarbonate [Term] id: CHEBI:30259 name: 1,3,5-triazine alt_id: CHEBI:116176 def: "A triazine that has formula C3H3N3." [] synonym: "1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ncncn1" RELATED SMILES [ChEBI:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3N3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIHQDMXYYFUGFV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "s-triazine" RELATED [ChemIDplus:] synonym: "sym-triazine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:104790 "Beilstein Registry Number" xref: ChemIDplus:290-87-9 "CAS Registry Number" xref: Gmelin:1813 "Gmelin Registry Number" xref: NIST Chemistry WebBook:290-87-9 "CAS Registry Number" is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:38056 ! triazine [Term] id: CHEBI:30260 name: cyromazine alt_id: CHEBI:21697 alt_id: CHEBI:23504 alt_id: CHEBI:34661 def: "A triamino-1,3,5-triazine that has formula C6H10N6." [] synonym: "2,4-diamino-6-(cyclopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "2-Cyclopropylamino-4,6-diamino-s-triazine" RELATED [KEGG COMPOUND:] synonym: "C6H10N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyclopropylmelamine" RELATED [KEGG COMPOUND:] synonym: "Cyromazine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/f/h9H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVQDKIWDGQRHTE-JMLXEIKVCC" RELATED InChIKey [ChEBI:] synonym: "Larvadex" RELATED [ChemIDplus:] synonym: "N(2)-cyclopropyl-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-cyclopropyl-1,3,5-triazine-2,4,6-triamine" RELATED [ChemIDplus:] synonym: "N-cyclopropylmelamine" RELATED [UM-BBD:] synonym: "Nc1nc(N)nc(NC2CC2)n1" RELATED SMILES [ChEBI:] synonym: "Trigard" RELATED [ChemIDplus:] synonym: "Vetrazin" RELATED [ChemIDplus:] xref: Beilstein:882879 "Beilstein Registry Number" xref: ChemIDplus:66215-27-8 "CAS Registry Number" xref: KEGG COMPOUND:66215-27-8 "CAS Registry Number" xref: KEGG COMPOUND:C14147 "KEGG COMPOUND" xref: UM-BBD:c0257 "UM-BBD compID" is_a: CHEBI:38175 ! triamino-1,3,5-triazine relationship: has_role CHEBI:38060 ! triazine insecticide [Term] id: CHEBI:30261 name: 1,3,5-triazinane-1,3,5-triol def: "A 1,3,5-triazinane that has formula C3H9N3O3." [] synonym: "1,3,5-triazinane-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OQNZZNCBHGKBDH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "ON1CN(O)CN(O)C1" RELATED SMILES [ChEBI:] xref: Beilstein:107770 "Beilstein Registry Number" xref: Gmelin:601446 "Gmelin Registry Number" is_a: CHEBI:38779 ! 1,3,5-triazinanes [Term] id: CHEBI:30262 name: 2,4,6-tris(hydroxyamino)-1,3,5-triazine def: "A 1,3,5-triazine that has formula C3H6N6O3." [] synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)/f/h7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZVSRQPFVSOCAU-XRCGAZDNCP" RELATED InChIKey [ChEBI:] synonym: "N,N',N''-trihydroxy-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "ONc1nc(NO)nc(NO)n1" RELATED SMILES [ChEBI:] xref: Beilstein:651122 "Beilstein Registry Number" xref: NIST Chemistry WebBook:23374-70-1 "CAS Registry Number" is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:30263 name: terbutylazine def: "A 1,3,5-triazine that has formula C9H16ClN5." [] synonym: "C9H16ClN5" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)/f/h11,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZXISNSWEXTPMF-KNVRETAMCN" RELATED InChIKey [ChEBI:] synonym: "N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Terbuthylazine" RELATED [NIST Chemistry WebBook:] synonym: "Terbutylazine" EXACT [ChemIDplus:] synonym: "Terbutylethylazine" RELATED [ChemIDplus:] xref: Beilstein:3951137 "Beilstein Registry Number" xref: ChemIDplus:5915-41-3 "CAS Registry Number" xref: NIST Chemistry WebBook:5915-41-3 "CAS Registry Number" is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:30264 name: simeton def: "A methoxy-1,3,5-triazine herbicide that has formula C8H15N5O." [] synonym: "2,4-bis(ethylamino)-6-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "4,6-bis(ethylamino)-2-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "C8H15N5O" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NCC)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HKAMKLBXTLTVCN-XMBMESGPCR" RELATED InChIKey [ChEBI:] synonym: "methoxy simazine" RELATED [ChemIDplus:] synonym: "N,N'-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "simeton" EXACT [ChemIDplus:] xref: Beilstein:11608 "Beilstein Registry Number" xref: ChemIDplus:673-04-1 "CAS Registry Number" xref: Gmelin:1127121 "Gmelin Registry Number" xref: NIST Chemistry WebBook:673-04-1 "CAS Registry Number" is_a: CHEBI:38066 ! methoxy-1,3,5-triazine herbicide [Term] id: CHEBI:30265 name: 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile def: "A 1,3,5-triazinylamino nitrile that has formula C10H15ClN6." [] synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/f/h13,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCVBFHDSFSEIK-DXIHCBRPCR" RELATED InChIKey [ChEBI:] xref: Beilstein:617495 "Beilstein Registry Number" is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38176 ! 1,3,5-triazinylamino nitrile relationship: has_functional_parent CHEBI:38069 ! cyanazine [Term] id: CHEBI:30268 name: dihydrolevobunolol synonym: "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGXDICLRWHYEIS-SFVWDYPZBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:6415212 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:6438 ! levobunolol [Term] id: CHEBI:30270 name: E64 alt_id: CHEBI:30208 alt_id: CHEBI:42162 alt_id: CHEBI:472418 alt_id: CHEBI:4729 def: "A dicarboxylic acid monoamide that has formula C15H27N5O5." [] synonym: "(2S,3S)-3-(N-{(S)-1-[N-(4-guanidinobutyl)carbamoyl]3-methylbutyl}carbamoyl)oxirane-2-carboxylic acid" RELATED [IUBMB:] synonym: "(2S,3S)-3-[((1S)-1-{[4-(carbamimidamido)butyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid" RELATED [IUPAC:] synonym: "C15H27N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "E 64" RELATED [ChemIDplus:] synonym: "E-64" RELATED [UniProt:] synonym: "E-64" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1/f/h16,18-20,23H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTLYEAJONXGNFG-DZWFXDGCDD" RELATED InChIKey [ChEBI:] xref: Beilstein:6666631 "Beilstein Registry Number" xref: ChemIDplus:66701-25-5 "CAS Registry Number" xref: KEGG COMPOUND:66701-25-5 "CAS Registry Number" xref: KEGG COMPOUND:C01341 "KEGG COMPOUND" xref: PDBeChem:E64 "PDBeChem" is_a: CHEBI:23931 ! epoxy monocarboxylic acid is_a: CHEBI:24436 ! guanidines is_a: CHEBI:35735 ! dicarboxylic acid monoamide relationship: has_role CHEBI:35442 ! antiparasitic drug relationship: has_role CHEBI:37670 ! protease inhibitor relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:30272 name: arsonium def: "An onium cation that has formula AsH4." [] synonym: "[AsH4](+)" RELATED [ChEBI:] synonym: "[H][As+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "arsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "arsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH4" RELATED FORMULA [ChEBI:] synonym: "AsH4(+)" RELATED [IUPAC:] synonym: "InChI=1/AsH4/h1H4/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUEDNLCYHKSELL-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Gmelin:322800 "Gmelin Registry Number" is_a: CHEBI:35822 ! arsenic hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:47217 ! arsane [Term] id: CHEBI:30273 name: lambda(5)-arsanyl group synonym: "-AsH4" RELATED [IUPAC:] synonym: "AsH4" RELATED FORMULA [ChEBI:] synonym: "lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:35839 ! arsorane [Term] id: CHEBI:30274 name: arsoryl group synonym: ">As(O)-" RELATED [IUPAC:] synonym: "arsenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "arsoryl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(5)-arsanetriyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:30275 name: arsorylidene group synonym: "=As(O)-" RELATED [IUPAC:] synonym: "arsorylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(5)-arsanylylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:30276 name: arsorylidyne group synonym: "#As(O)" RELATED [IUPAC:] synonym: "arsorylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(5)-arsanylidyne" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:30277 name: arsinoyl group synonym: "-AsH2O" RELATED [IUPAC:] synonym: "arsinoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO" RELATED FORMULA [ChEBI:] synonym: "oxo-lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:35844 ! arsine oxide [Term] id: CHEBI:30278 name: phosphane def: "A member of the phosphanes that has formula H3P." [] synonym: "[H]P([H])[H]" RELATED SMILES [ChEBI:] synonym: "[PH3]" RELATED [IUPAC:] synonym: "fosfano" RELATED [IUPAC:] synonym: "fosfina" RELATED [IUPAC:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3P/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XYFCBTPGUUZFHI-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "PH3" RELATED [IUPAC:] synonym: "phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphine" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "trihydridophosphorus" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7803-51-2 "CAS Registry Number" xref: Gmelin:287 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7803-51-2 "CAS Registry Number" is_a: CHEBI:35878 ! phosphanes is_a: CHEBI:35883 ! phosphine is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:29938 ! phosphanide relationship: is_conjugate_base_of CHEBI:30282 ! phosphonium [Term] id: CHEBI:30279 name: phosphaniumyl group synonym: "-PH3(+)" RELATED [IUPAC:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30282 ! phosphonium [Term] id: CHEBI:30280 name: trihydridophosphorus(.1+) def: "A phosphorus hydride that has formula H3P." [] synonym: "[H][P+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[PH3](.+)" RELATED [ChEBI:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3P/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTXZMINRCDLQKG-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "PH3(.+)" RELATED [IUPAC:] synonym: "PH3+" RELATED [NIST Chemistry WebBook:] synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridophosphorus(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:289 "Gmelin Registry Number" xref: NIST Chemistry WebBook:97419-07-3 "CAS Registry Number" is_a: CHEBI:35879 ! phosphorus hydride is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:30281 name: trihydridophosphate(.1-) def: "A phosphorus hydride that has formula H3P." [] synonym: "[H][P-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[PH3](.-)" RELATED [ChEBI:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3P/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXUZIZZYALWWSR-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "PH3(.-)" RELATED [IUPAC:] synonym: "phosphanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35879 ! phosphorus hydride is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:30282 name: phosphonium def: "An onium cation that has formula H4P." [] synonym: "[H][P+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[PH4](+)" RELATED [ChEBI:] synonym: "H4P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3P/h1H3/p+1/fH4P/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYFCBTPGUUZFHI-HRVOQDFHCX" RELATED InChIKey [ChEBI:] synonym: "PH4(+)" RELATED [IUPAC:] synonym: "phosphanium" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:292 "Gmelin Registry Number" is_a: CHEBI:35879 ! phosphorus hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:30278 ! phosphane [Term] id: CHEBI:30283 name: phosphanuide def: "A phosphorus hydride that has formula H4P." [] synonym: "[H][P-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[PH4](-)" RELATED [ChEBI:] synonym: "H4P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4P/h1H4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCPPNAIFLQTYRR-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "PH4(-)" RELATED [IUPAC:] synonym: "phosphanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:30284 name: lambda(5)-phosphanyl group synonym: "-PH4" RELATED [IUPAC:] synonym: "H4P" RELATED FORMULA [ChEBI:] synonym: "lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:30285 ! phosphorane [Term] id: CHEBI:30285 name: phosphorane def: "A member of the phosphoranes that has formula H5P." [] synonym: "[H]P([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "H5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H5P/h1H5" RELATED InChI [ChEBI:] synonym: "InChIKey=VBQCHPIMZGQLAZ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "PH5" RELATED [IUPAC:] synonym: "phosphorane" EXACT [IUPAC:] xref: ChemIDplus:13769-19-2 "CAS Registry Number" xref: Gmelin:24758 "Gmelin Registry Number" is_a: CHEBI:35879 ! phosphorus hydride is_a: CHEBI:35892 ! phosphoranes is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:30286 name: tetraphenylstibonium synonym: "[SbPh4](+)" RELATED [ChEBI:] synonym: "c1ccc(cc1)[Sb+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C24H20Sb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZOUUWBVOLRGQM-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "SbPh4(+)" RELATED [IUPAC:] synonym: "TETRAPHENYLANTIMONIUM ION" RELATED [PDBeChem:] synonym: "tetraphenylantimonium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylstibanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylstibonium" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:118 "PDBeChem" relationship: has_parent_hydride CHEBI:30292 ! stibonium [Term] id: CHEBI:30287 name: (3,4-dihydroxyphenyl)(triphenyl)arsonium synonym: "(3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM" RELATED [PDBeChem:] synonym: "(3,4-dihydroxyphenyl)(triphenyl)arsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20AsO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1/fC24H20AsO2/h26-27H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGYLFIDAXGERM-AAILSUBUCS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)[As+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: PDBeChem:TTO "PDBeChem" relationship: has_parent_hydride CHEBI:9501 ! tetraphenylarsonium [Term] id: CHEBI:30288 name: stibane def: "An antimony hydride that has formula H3Sb." [] synonym: "[H][Sb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SbH3]" RELATED [MolBase:] synonym: "Antimonwasserstoff" RELATED [ChEBI:] synonym: "antimony trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sb.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUULRIDHGPHMNQ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "SbH3" RELATED [IUPAC:] synonym: "stibane" EXACT IUPAC_NAME [IUPAC:] synonym: "stibine" RELATED [NIST Chemistry WebBook:] synonym: "trihydridoantimony" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7803-52-3 "CAS Registry Number" xref: Gmelin:795 "Gmelin Registry Number" xref: MolBase:1658 "MolBase" xref: NIST Chemistry WebBook:7803-52-3 "CAS Registry Number" is_a: CHEBI:36918 ! antimony hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_base_of CHEBI:30292 ! stibonium [Term] id: CHEBI:30289 name: trihydridoantimonate(.1-) def: "An antimony hydride that has formula H3Sb." [] synonym: "[H][Sb-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SbH3](.-)" RELATED [ChEBI:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sb.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YDRZZESYTRYGAV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "SbH3(.-)" RELATED [IUPAC:] synonym: "stibanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoantimonate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:36918 ! antimony hydride [Term] id: CHEBI:30290 name: trihydridoantimony(.1+) def: "An antimony hydride that has formula H3Sb." [] synonym: "[H][Sb+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SbH3](.+)" RELATED [ChEBI:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sb.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FKJVZIKVABFTKK-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "SbH3(.+)" RELATED [IUPAC:] synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoantimony(.1+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:36918 ! antimony hydride [Term] id: CHEBI:30291 name: stibaniumyl group synonym: "-SbH3(+)" RELATED [IUPAC:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30292 ! stibonium [Term] id: CHEBI:30292 name: stibonium def: "An antimony hydride that has formula H4Sb." [] synonym: "[H][Sb+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SbH4](+)" RELATED [ChEBI:] synonym: "H4Sb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sb.4H/q+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HISNRBVYBOVKMB-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "SbH4(+)" RELATED [IUPAC:] synonym: "stibanium" EXACT IUPAC_NAME [IUPAC:] synonym: "stibonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridoantimony(1+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36918 ! antimony hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:30288 ! stibane [Term] id: CHEBI:30293 name: lambda(5)-stibanyl group synonym: "-SbH4" RELATED [IUPAC:] synonym: "H4Sb" RELATED FORMULA [ChEBI:] synonym: "lambda(5)-stibanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:36925 ! stiborane [Term] id: CHEBI:30294 name: antimonic acid def: "An antimony oxoacid that has formula H3O4Sb." [] synonym: "[H]O[Sb](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[SbO(OH)3]" RELATED [IUPAC:] synonym: "H3O4Sb" RELATED FORMULA [ChEBI:] synonym: "H3SbO4" RELATED [IUPAC:] synonym: "InChI=1/3H2O.O.Sb/h3*1H2;;/q;;;;+3/p-3/f3HO.O.Sb/h3*1h;;/q3*-1;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AQTIRDJOWSATJB-BPCYAQRMCL" RELATED InChIKey [ChEBI:] synonym: "stiboric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:164200 "Gmelin Registry Number" xref: Gmelin:187051 "Gmelin Registry Number" is_a: CHEBI:36920 ! antimony oxoacid relationship: is_conjugate_acid_of CHEBI:36923 ! antimonate(1-) [Term] id: CHEBI:30295 name: antimonate(3-) def: "An antimony oxoanion that has formula O4Sb." [] synonym: "[O-][Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[SbO4](3-)" RELATED [IUPAC:] synonym: "antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/4O.Sb/q;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=RBGMCBHGBSZGGM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "O4Sb" RELATED FORMULA [ChEBI:] synonym: "SbO4(3-)" RELATED [IUPAC:] synonym: "tetraoxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:25932 "Gmelin Registry Number" is_a: CHEBI:36921 ! antimony oxoanion relationship: is_conjugate_base_of CHEBI:36924 ! antimonate(2-) [Term] id: CHEBI:30297 name: antimonite def: "An antimony oxoanion that has formula O3Sb." [] synonym: "[O-][Sb]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "[SbO3](3-)" RELATED [ChEBI:] synonym: "antimonite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/3O.Sb/q3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=JXYAODGLKNBUTA-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "O3Sb" RELATED FORMULA [ChEBI:] synonym: "SbO3(3-)" RELATED [IUPAC:] synonym: "trioxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoantimonate(III)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36921 ! antimony oxoanion [Term] id: CHEBI:30298 name: stibonic acid def: "An antimony oxoacid that has formula H3O3Sb." [] synonym: "[H]O[Sb]([H])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[SbHO(OH)2]" RELATED [IUPAC:] synonym: "H2SbHO3" RELATED [IUPAC:] synonym: "H3O3Sb" RELATED FORMULA [ChEBI:] synonym: "hydridodihydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2H2O.O.Sb.H/h2*1H2;;;/q;;;+2;/p-2/f2HO.O.Sb.H/h2*1h;;;/q2*-1;;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=WXJFXEYOZNYMMJ-XHKTXDKICJ" RELATED InChIKey [ChEBI:] synonym: "stibonic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36920 ! antimony oxoacid [Term] id: CHEBI:30299 name: stibonous acid def: "An antimony oxoacid that has formula H3O2Sb." [] synonym: "[H]O[Sb]([H])O[H]" RELATED SMILES [ChEBI:] synonym: "[SbH(OH)2]" RELATED [IUPAC:] synonym: "H2SbHO2" RELATED [IUPAC:] synonym: "H3O2Sb" RELATED FORMULA [ChEBI:] synonym: "hydridodihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2H2O.Sb.H/h2*1H2;;/q;;+2;/p-2/f2HO.Sb.H/h2*1h;;/q2*-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=QBTHKWWCCRSFOA-MDFSOCIXCB" RELATED InChIKey [ChEBI:] synonym: "stibonous acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36920 ! antimony oxoacid [Term] id: CHEBI:30300 name: stibinic acid def: "An antimony oxoacid that has formula H3O2Sb." [] synonym: "[H]O[Sb]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "[SbH2O(OH)]" RELATED [IUPAC:] synonym: "dihydridohydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O2Sb" RELATED FORMULA [ChEBI:] synonym: "HSbH2O2" RELATED [IUPAC:] synonym: "InChI=1/H2O.O.Sb.2H/h1H2;;;;/q;;+1;;/p-1/fHO.O.Sb.2H/h1h;;;;/q-1;;m;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MWZAMPYHMUSARJ-QFBIQGJHCC" RELATED InChIKey [ChEBI:] synonym: "stibinic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36920 ! antimony oxoacid [Term] id: CHEBI:30301 name: stibinous acid def: "An antimony oxoacid that has formula H3OSb." [] synonym: "[H]O[Sb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SbH2(OH)]" RELATED [IUPAC:] synonym: "dihydridohydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H2SbOH" RELATED [NIST Chemistry WebBook:] synonym: "H3OSb" RELATED FORMULA [ChEBI:] synonym: "HSbH2O" RELATED [IUPAC:] synonym: "InChI=1/H2O.Sb.2H/h1H2;;;/q;+1;;/p-1/fHO.Sb.2H/h1h;;;/q-1;m;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FXLZJIZKWZNCAE-JFGOFIKBCX" RELATED InChIKey [ChEBI:] synonym: "stibinous acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:362158 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14798-33-5 "CAS Registry Number" is_a: CHEBI:36920 ! antimony oxoacid [Term] id: CHEBI:30303 name: diantimony def: "An elemental antimony that has formula Sb2." [] synonym: "[Sb]#[Sb]" RELATED SMILES [ChEBI:] synonym: "diantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Sb" RELATED InChI [ChEBI:] synonym: "InChIKey=WUOBERCRSABHOT-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Sb#Sb" RELATED [ChEBI:] synonym: "Sb2" RELATED [ChEBI:] synonym: "Sb2" RELATED FORMULA [ChEBI:] xref: Gmelin:1519508 "Gmelin Registry Number" is_a: CHEBI:36922 ! elemental antimony [Term] id: CHEBI:30304 name: antimony(0) synonym: "antimony" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Antimony, metallic" RELATED [ChemIDplus:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "Sb(0)" RELATED [ChEBI:] synonym: "Sbn" RELATED [IUPAC:] synonym: "Stibium metallicum" RELATED [ChemIDplus:] xref: ChemIDplus:7440-36-0 "CAS Registry Number" xref: Gmelin:16305 "Gmelin Registry Number" is_a: CHEBI:36922 ! elemental antimony [Term] id: CHEBI:30305 name: N-methylanthraniloyl-CoA alt_id: CHEBI:12607 alt_id: CHEBI:29645 def: "An acyl-CoA having 2-(methylamino)benzoyl as the S-acyl group." [] synonym: "3'-phosphoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1/f/h32-33,43-44,46,48H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCZFHXLKCLDQL-RRYAIHICDO" RELATED InChIKey [ChEBI:] synonym: "N-Methylanthraniloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "N-methylanthraniloyl-CoA" EXACT [UniProt:] xref: KEGG COMPOUND:C12092 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:16394 ! N-methylanthranilic acid relationship: is_conjugate_acid_of CHEBI:58630 ! N-methylanthraniloyl-CoA(4-) [Term] id: CHEBI:30306 name: 1,3-dihydroxy-N-methylacridone alt_id: CHEBI:11167 alt_id: CHEBI:29459 def: "An acridine that has formula C14H11NO3." [] synonym: "1,3-dihydroxy-10-methylacridin-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dihydroxy-N-methyl-acridone" RELATED [KEGG COMPOUND:] synonym: "C14H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1c2ccccc2c(=O)c2c(O)cc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GDALETGZDYOOGB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12093 "KEGG COMPOUND" is_a: CHEBI:22213 ! acridines [Term] id: CHEBI:30307 name: N(alpha)-gamma-L-glutamylhistamine alt_id: CHEBI:12675 alt_id: CHEBI:21442 alt_id: CHEBI:7350 def: "Histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen." [] synonym: "C10H16N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1/f/h12-13,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGNAGOFSEBNIJN-BHHLAPERDL" RELATED InChIKey [ChEBI:] synonym: "N(alpha)-(L-glutam-5-yl)histamine" RELATED [ChEBI:] synonym: "N(alpha)-gamma-L-glutamylhistamine" EXACT [ChEBI:] synonym: "N(alpha)-gamma-L-Glutamylhistamine" EXACT [KEGG COMPOUND:] synonym: "N-[2-(1H-imidazol-4-yl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCC(=O)NCCc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04138 "KEGG COMPOUND" is_a: CHEBI:24323 ! glutamyl-L-amino acid relationship: has_functional_parent CHEBI:18295 ! histamine relationship: is_tautomer_of CHEBI:58631 ! N(alpha)-gamma-L-glutamylhistamine zwitterion [Term] id: CHEBI:30308 name: meso-2,6-diaminopimelate(2-) alt_id: CHEBI:12822 alt_id: CHEBI:12823 alt_id: CHEBI:12825 alt_id: CHEBI:25203 def: "A 2,6-diaminopimelate(2-) that has formula C7H12N2O4." [] synonym: "(2R,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5+/fC7H12N2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-RHUBHTEMDJ" RELATED InChIKey [ChEBI:] synonym: "meso-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "meso-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "meso-2,6-diaminopimelate" RELATED [ChEBI:] synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00680 "KEGG COMPOUND" is_a: CHEBI:23671 ! 2,6-diaminopimelate(2-) relationship: is_conjugate_base_of CHEBI:16488 ! meso-2,6-diaminopimelic acid [Term] id: CHEBI:30312 name: tetraammineaquacopper(2+) def: "A copper coordination entity that has formula CuH14N4O." [] synonym: "[Cu(NH3)4(OH2)](2+)" RELATED [MolBase:] synonym: "[H][O]([H])[Cu++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "CuH14N4O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cu.4H3N.H2O/h;4*1H3;1H2/q+2;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRURTKBRGOGIAO-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "tetraammineaquacopper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraammineaquacopper(II)" EXACT IUPAC_NAME [IUPAC:] xref: MolBase:977 "MolBase" is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:30313 name: lipoate alt_id: CHEBI:14519 alt_id: CHEBI:25056 def: "A carboxylic acid anion that has formula C8H13O2S2." [] synonym: "5-(1,2-dithiolan-3-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "C8H13O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/fC8H13O2S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-AWGIXHOJCA" RELATED InChIKey [ChEBI:] xref: Gmelin:2110645 "Gmelin Registry Number" is_a: CHEBI:29067 ! carboxylic acid anion relationship: has_functional_parent CHEBI:25646 ! octanoate relationship: is_conjugate_base_of CHEBI:16494 ! lipoic acid [Term] id: CHEBI:30314 name: (R)-lipoic acid alt_id: CHEBI:324463 def: "A lipoic acid that has formula C8H14O2S2." [] synonym: "(+)-alpha-Lipoic acid" RELATED [ChemIDplus:] synonym: "(R)-(+)-lipoic acid" RELATED [ChEBI:] synonym: "(R)-1,2-Dithiolane-3-pentanoic acid" RELATED [ChemIDplus:] synonym: "1,2-Dithiolane-3R-pentanoic acid" RELATED [KEGG COMPOUND:] synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Lipoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H14O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-QAEBLCPIDD" RELATED InChIKey [ChEBI:] synonym: "Lipoic acid" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CCCC[C@@H]1CCSS1" RELATED SMILES [ChEBI:] synonym: "Thioctic acid" RELATED [KEGG COMPOUND:] synonym: "Thioctic acid d-form" RELATED [ChemIDplus:] xref: Beilstein:81851 "Beilstein Registry Number" xref: ChemIDplus:1200-22-2 "CAS Registry Number" xref: COMe:MOL000161 "COMe" xref: KEGG COMPOUND:C00725 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01130001 "LIPID MAPS instance" is_a: CHEBI:16494 ! lipoic acid relationship: has_role CHEBI:26348 ! prosthetic group relationship: is_enantiomer_of CHEBI:43796 ! (S)-lipoic acid [Term] id: CHEBI:30316 name: dihydrolipoate alt_id: CHEBI:14154 alt_id: CHEBI:23751 def: "A carboxylic acid anion that has formula C8H15O2S2." [] synonym: "6,8-dimercaptooctanoate" RELATED [ChEBI:] synonym: "6,8-disulfanyloctanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] synonym: "C8H15O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/fC8H15O2S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-FWSWFHDRCC" RELATED InChIKey [ChEBI:] xref: Gmelin:603189 "Gmelin Registry Number" is_a: CHEBI:29067 ! carboxylic acid anion relationship: has_functional_parent CHEBI:25646 ! octanoate relationship: is_conjugate_base_of CHEBI:18047 ! dihydrolipoic acid [Term] id: CHEBI:30318 name: (S)-dihydrolipoic acid def: "A dihydrolipoic acid that has formula C8H16O2S2." [] synonym: "(6S)-6,8-dimercaptooctanoic acid" RELATED [IUPAC:] synonym: "(6S)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-NQMKAUJADA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCC[C@H](S)CCS" RELATED SMILES [ChEBI:] is_a: CHEBI:18047 ! dihydrolipoic acid relationship: is_enantiomer_of CHEBI:45230 ! (R)-dihydrolipoic acid [Term] id: CHEBI:30319 name: (R)-dihydrolipoyl group synonym: "(6R)-6,8-dimercaptooctanoyl" RELATED [IUPAC:] synonym: "(6R)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-6,8-disulfanyloctanoyl" RELATED [IUBMB:] synonym: "C8H15OS2" RELATED FORMULA [ChEBI:] synonym: "dihydrolipoyl group" RELATED [IUBMB:] is_a: CHEBI:50488 ! dihydrolipoyl group relationship: is_enantiomer_of CHEBI:50489 ! (S)-dihydrolipoyl group relationship: is_substituent_group_from CHEBI:45230 ! (R)-dihydrolipoic acid [Term] id: CHEBI:3032 name: benzonatate def: "The ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant." [] synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl p-(butylamino)benzoate" RELATED [ChEBI:] synonym: "2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-butylaminobenzoate" RELATED [DrugBank:] synonym: "3,6,9,12,15,18,21,24,27-nonaoxaoctacosyl 4-butylaminobenzoate" RELATED [ChEBI:] synonym: "4-(butylamino)benzoic acid 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester" RELATED [ChEBI:] synonym: "benzonatate" RELATED INN [KEGG DRUG:] synonym: "benzonatato" RELATED INN [DrugBank:] synonym: "benzonatatum" RELATED INN [DrugBank:] synonym: "benzononatine" RELATED [ChemIDplus:] synonym: "C30H53NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MAFMQEKGGFWBAB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "nonaethyleneglycol monomethyl ether p-n-butylaminobenzoate" RELATED [ChEBI:] synonym: "p-butylaminobenzoic acid omega-O-methylnonaethyleneglycol ester" RELATED [ChEBI:] xref: Beilstein:6897154 "Beilstein Registry Number" xref: ChemIDplus:104-31-4 "CAS Registry Number" xref: DrugBank:DB00868 "DrugBank" xref: KEGG DRUG:104-31-4 "CAS Registry Number" xref: KEGG DRUG:D00242 "KEGG DRUG" xref: Patent:US2714608 "Patent" is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:46668 ! amino acid ester is_a: CHEBI:48975 ! substituted aniline relationship: has_functional_parent CHEBI:521021 ! 4-(butylamino)benzoic acid relationship: has_functional_parent CHEBI:59168 ! nonaethylene glycol monomethyl ether relationship: has_role CHEBI:51177 ! antitussive [Term] id: CHEBI:30320 name: thioacetate alt_id: CHEBI:15233 alt_id: CHEBI:26951 def: "A thiocarboxylic acid anion that has formula C2H3OS." [] synonym: "C2H3OS" RELATED FORMULA [ChEBI:] synonym: "CC([S-])=O" RELATED SMILES [ChEBI:] synonym: "ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3OS/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYAAUVXQSMXQP-WRZJPOHNCY" RELATED InChIKey [ChEBI:] synonym: "Thioacetat" RELATED [ChEBI:] synonym: "thioacetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1848542 "Beilstein Registry Number" xref: Beilstein:3903387 "Beilstein Registry Number" xref: ChemIDplus:29632-72-2 "CAS Registry Number" xref: Gmelin:323277 "Gmelin Registry Number" is_a: CHEBI:35367 ! thiocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:26952 ! thioacetic acid [Term] id: CHEBI:30321 name: 2-hydroxyacetamide def: "An acetamide that has formula C2H5NO2." [] synonym: "2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyacetimidic acid" RELATED [ChemIDplus:] synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "Glycolamide" RELATED [ChemIDplus:] synonym: "Glycollamide" RELATED [ChemIDplus:] synonym: "InChI=1/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)/f/h3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZGPACAKMCUCKX-ZZOWFUDICV" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CO" RELATED SMILES [ChEBI:] xref: ChemIDplus:598-42-5 "CAS Registry Number" is_a: CHEBI:22160 ! acetamides [Term] id: CHEBI:30322 name: 3-acetamidopropanal def: "An aldehyde that has formula C5H9NO2." [] synonym: "[H]C(=O)CCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ARJPPNFIEQKVBB-BRMMOCHJCQ" RELATED InChIKey [ChEBI:] synonym: "N-(3-oxopropyl)acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4364596 "Beilstein Registry Number" is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:17153 ! propanal [Term] id: CHEBI:30323 name: hexaaquacobalt(2+) def: "A cobalt coordination entity that has formula CoH12O6." [] synonym: "[Co(OH2)6](2+)" RELATED [MolBase:] synonym: "[H][O]([H])[Co++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "CoH12O6" RELATED FORMULA [ChEBI:] synonym: "hexaaquacobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Co.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=NABPGEXIIPDAIN-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Gmelin:26589 "Gmelin Registry Number" xref: MolBase:77 "MolBase" is_a: CHEBI:33890 ! cobalt coordination entity [Term] id: CHEBI:30324 name: tetracyanoaurate(1-) def: "A gold coordination entity that has formula C4AuN4." [] synonym: "[Au(CN)4](-)" RELATED [MolBase:] synonym: "C4AuN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CN.Au/c4*1-2;/q;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABVLADAWXOXTAS-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N#C[Au-](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "tetracyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:27109 "Gmelin Registry Number" xref: MolBase:494 "MolBase" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:30325 name: tetraamminegold(3+) def: "A gold coordination entity that has formula H12AuN4." [] synonym: "[Au(NH3)4](3+)" RELATED [ChEBI:] synonym: "[H][N]([H])([H])[Au+3]([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "H12AuN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.4H3N/h;4*1H3/q+3;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UKGCBKAJSJSHOL-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "tetraamminegold(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraamminegold(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:141916 "Gmelin Registry Number" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:30326 name: tetrafluoroaurate(1-) def: "A gold coordination entity that has formula AuF4." [] synonym: "[AuF4](-)" RELATED [MolBase:] synonym: "AuF4" RELATED FORMULA [ChEBI:] synonym: "F[Au-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4FH/h;4*1H/q+3;;;;/p-4/fAu.4F/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGIKPRQIGIPFMN-YXLJLRNXCH" RELATED InChIKey [ChEBI:] synonym: "tetrafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:164436 "Gmelin Registry Number" xref: MolBase:608 "MolBase" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30327 name: hexafluoroaurate(1-) def: "A gold coordination entity that has formula AuF6." [] synonym: "[AuF6](-)" RELATED [MolBase:] synonym: "AuF6" RELATED FORMULA [ChEBI:] synonym: "F[Au-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoaurate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au.6FH/h;6*1H/q+5;;;;;;/p-6/fAu.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJEWOKODOIPBAL-NBJXGDQRCW" RELATED InChIKey [ChEBI:] xref: Gmelin:26780 "Gmelin Registry Number" xref: MolBase:347 "MolBase" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30328 name: tetranitratoaurate(1-) def: "A gold coordination entity that has formula AuN4O12." [] synonym: "[Au(NO3)4](-)" RELATED [MolBase:] synonym: "[Au(ONO2)4](-)" RELATED [ChEBI:] synonym: "AuN4O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.4NO3/c;4*2-1(3)4/q+3;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IQMQOLJPJQIREM-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O=N(=O)O[Au-](ON(=O)=O)(ON(=O)=O)ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "tetranitratoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetranitratoaurate(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:332867 "Gmelin Registry Number" xref: MolBase:830 "MolBase" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:30329 name: tetrabromoaurate(1-) def: "A perbromometallate anion that has formula AuBr4." [] synonym: "[AuBr4](-)" RELATED [MolBase:] synonym: "AuBr4" RELATED FORMULA [ChEBI:] synonym: "Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4BrH/h;4*1H/q+3;;;;/p-4/fAu.4Br/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISCGOTZIVSCDBJ-FGSXLFJSCC" RELATED InChIKey [ChEBI:] synonym: "tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromoaurate(III)" RELATED [IUPAC:] xref: Gmelin:324968 "Gmelin Registry Number" xref: Gmelin:82288 "Gmelin Registry Number" xref: MolBase:52 "MolBase" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:51524 ! perbromometallate anion [Term] id: CHEBI:30330 name: hexaamminecobalt(2+) def: "A cobalt coordination entity that has formula CoH18N6." [] synonym: "[Co(NH3)6](2+)" RELATED [MolBase:] synonym: "[H][N]([H])([H])[Co++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "CoH18N6" RELATED FORMULA [ChEBI:] synonym: "hexaamminecobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaamminecobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Co.6H3N/h;6*1H3/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JUDIFEZHDXDZRH-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Gmelin:2584 "Gmelin Registry Number" xref: MolBase:86 "MolBase" is_a: CHEBI:33890 ! cobalt coordination entity [Term] id: CHEBI:30331 name: hexacyanocobaltate(3-) def: "A cobalt coordination entity that has formula C6CoN6." [] synonym: "[Co(CN)6](3-)" RELATED [MolBase:] synonym: "C6CoN6" RELATED FORMULA [ChEBI:] synonym: "hexacyanidocobaltate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidocobaltate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacyanocobaltate (III)" RELATED [ChemIDplus:] synonym: "InChI=1/6CN.Co/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XRIMEDLCLFPULZ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N#C[Co-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: ChemIDplus:17632-85-8 "CAS Registry Number" xref: Gmelin:3971 "Gmelin Registry Number" xref: MolBase:109 "MolBase" is_a: CHEBI:33890 ! cobalt coordination entity [Term] id: CHEBI:30332 name: tetranitratocobaltate(2-) def: "A cobalt coordination entity that has formula CoN4O12." [] synonym: "[Co(NO3)4](2-)" RELATED [MolBase:] synonym: "CoN4O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Co.4NO3/c;4*2-1(3)4/q+2;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWUGAGGAALRGQE-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "O=N(=O)O[Co--]12345ON(=O)=[O]1.O=N(O2)=[O]3.O=N(O4)=[O]5" RELATED SMILES [ChEBI:] synonym: "tetranitratocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetranitratocobaltate(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1878154 "Gmelin Registry Number" xref: MolBase:131 "MolBase" is_a: CHEBI:33890 ! cobalt coordination entity [Term] id: CHEBI:30333 name: cobalt trinitrate def: "An inorganic nitrate salt that has formula CoN3O9." [] synonym: "[Co(NO3)3]" RELATED [MolBase:] synonym: "cobalt trinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(3+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(III) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "CoN3O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Co.3NO3/c;3*2-1(3)4/q+3;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGDIMKGYTAZXOY-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O=N1=[O][Co]234(O1)ON(=O)=[O]2.O=N(O3)=[O]4" RELATED SMILES [ChEBI:] xref: Gmelin:37054 "Gmelin Registry Number" xref: MolBase:846 "MolBase" is_a: CHEBI:33890 ! cobalt coordination entity is_a: CHEBI:51084 ! inorganic nitrate salt [Term] id: CHEBI:30334 name: phosphorus trichloride def: "A phosphorus halide that has formula Cl3P." [] synonym: "[PCl3]" RELATED [MolBase:] synonym: "Cl3P" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl3P/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=FAIAAWCVCHQXDN-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "PCl3" RELATED [IUPAC:] synonym: "phosphorus trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trichlorophosphane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1869 "Gmelin Registry Number" xref: MolBase:358 "MolBase" xref: NIST Chemistry WebBook:7719-12-2 "CAS Registry Number" is_a: CHEBI:37378 ! phosphorus halide [Term] id: CHEBI:30335 name: phosphorus pentachloride def: "A phosphorus halide that has formula Cl5P." [] synonym: "[PCl5]" RELATED [MolBase:] synonym: "Cl5P" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl5P/c1-6(2,3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=UHZYTMXLRWXGPK-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "PCl5" RELATED [ChEBI:] synonym: "pentachloridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus pentachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(V) chloride" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2622 "Gmelin Registry Number" xref: MolBase:469 "MolBase" xref: NIST Chemistry WebBook:10026-13-8 "CAS Registry Number" is_a: CHEBI:37378 ! phosphorus halide [Term] id: CHEBI:30336 name: phosphoryl trichloride def: "A phosphorus coordination entity that has formula Cl3OP." [] synonym: "[PCl3O]" RELATED [IUPAC:] synonym: "Cl3OP" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl3OP/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=XHXFXVLFKHQFAL-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "phosphoric trichloride" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoroxidchlorid" RELATED [ChEBI:] synonym: "Phosphoroxychlorid" RELATED [ChEBI:] synonym: "Phosphortrichloridoxid" RELATED [ChEBI:] synonym: "phosphorus oxychloride" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus trichloride oxide" RELATED [IUPAC:] synonym: "phosphorus(V) trichloride oxide" RELATED [NIST Chemistry WebBook:] synonym: "phosphoryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "phosphoryl trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorylchlorid" RELATED [ChEBI:] synonym: "POCl3" RELATED [NIST Chemistry WebBook:] synonym: "trichloridooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trichlorure de phosphoryle" RELATED [ChEBI:] xref: Gmelin:2272 "Gmelin Registry Number" xref: MolBase:472 "MolBase" xref: NIST Chemistry WebBook:10025-87-3 "CAS Registry Number" is_a: CHEBI:50536 ! phosphorus coordination entity [Term] id: CHEBI:30337 name: digold hexachloride def: "A gold coordination entity that has formula Au2Cl6." [] synonym: "[Au2Cl6]" RELATED [ChEBI:] synonym: "Au2(mu-Cl)2Cl4" RELATED [ChEBI:] synonym: "Au2Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl2Au(mu-Cl)2AuCl2" RELATED [ChEBI:] synonym: "Cl[Au]1(Cl)[Cl][Au](Cl)(Cl)[Cl]1" RELATED SMILES [ChEBI:] synonym: "di-mu-chlorido-bis(dichloridogold)" EXACT IUPAC_NAME [IUPAC:] synonym: "digold hexachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Au.6ClH/h;;6*1H/q2*+2;;;;;;/p-4/f2Au.2ClH.4Cl/h;;;;4*1h/q2m;;;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBMKGXJIWAECOQ-PYKPDHTPCX" RELATED InChIKey [ChEBI:] xref: Gmelin:50338 "Gmelin Registry Number" xref: Gmelin:68948 "Gmelin Registry Number" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:30338 name: silver trifluoride def: "A silver coordination entity that has formula AgF3." [] synonym: "[AgF3]" RELATED [MolBase:] synonym: "AgF3" RELATED FORMULA [ChEBI:] synonym: "F[Ag](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.3FH/h;3*1H/q+3;;;/p-3/fAg.3F/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGGQSYHSNJQLOQ-ALLCLADDCR" RELATED InChIKey [ChEBI:] synonym: "silver trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(III) fluoride" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:100808 "Gmelin Registry Number" xref: MolBase:170 "MolBase" is_a: CHEBI:33967 ! silver coordination entity [Term] id: CHEBI:30339 name: tetrafluoroargentate(1-) def: "A silver coordination entity that has formula AgF4." [] synonym: "[AgF4](-)" RELATED [MolBase:] synonym: "AgF4" RELATED FORMULA [ChEBI:] synonym: "AgF4(-)" RELATED [IUPAC:] synonym: "F[Ag-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.4FH/h;4*1H/q+3;;;;/p-4/fAg.4F/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTCPNTGKBVVPBD-NUAMLMJUCR" RELATED InChIKey [ChEBI:] synonym: "tetrafluoridoargentate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:324004 "Gmelin Registry Number" xref: MolBase:396 "MolBase" is_a: CHEBI:33967 ! silver coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30340 name: silver monofluoride def: "A silver salt that has formula AgF." [] synonym: "[F-].[Ag+]" RELATED SMILES [ChEBI:] synonym: "AgF" RELATED [IUPAC:] synonym: "AgF" RELATED FORMULA [ChEBI:] synonym: "argentous fluoride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Ag.FH/h;1H/q+1;/p-1/fAg.F/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=REYHXKZHIMGNSE-SWBBXOMXCN" RELATED InChIKey [ChEBI:] synonym: "silver monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) fluoride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7775-41-9 "CAS Registry Number" xref: Gmelin:122625 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7775-41-9 "CAS Registry Number" is_a: CHEBI:24060 ! fluoride salt is_a: CHEBI:33968 ! silver salt [Term] id: CHEBI:30341 name: silver monochloride def: "A silver salt that has formula AgCl." [] synonym: "[AgCl]" RELATED [MolBase:] synonym: "[Cl-].[Ag+]" RELATED SMILES [ChEBI:] synonym: "AgCl" RELATED [IUPAC:] synonym: "AgCl" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Ag.ClH/h;1H/q+1;/p-1/fAg.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKZLPVFGJNLROG-KTRMVLLWCW" RELATED InChIKey [ChEBI:] synonym: "Silver chloride" RELATED [NIST Chemistry WebBook:] synonym: "silver monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) chloride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-90-6 "CAS Registry Number" xref: Gmelin:122614 "Gmelin Registry Number" xref: MolBase:739 "MolBase" xref: NIST Chemistry WebBook:7783-90-6 "CAS Registry Number" is_a: CHEBI:33968 ! silver salt is_a: CHEBI:36093 ! inorganic chloride salt [Term] id: CHEBI:30342 name: tetraaquasilver(2+) def: "A silver coordination entity that has formula AgH8O4." [] synonym: "[Ag(OH2)4](2+)" RELATED [MolBase:] synonym: "[H][O]([H])[Ag++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "AgH8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Ag.4H2O/h;4*1H2/q+2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=AZRMRGWCHDDPCX-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "tetraaquasilver(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraaquasilver(II)" EXACT IUPAC_NAME [IUPAC:] xref: MolBase:257 "MolBase" is_a: CHEBI:33967 ! silver coordination entity [Term] id: CHEBI:30343 name: tetrakis(pyridine)silver(2+) def: "A silver coordination entity that has formula C20H20AgN4." [] synonym: "[Ag(py)4](2+)" RELATED [IUPAC:] synonym: "[AgPy4](2+)" RELATED [MolBase:] synonym: "C1=CC=[N](C=C1)[Ag++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C20H20AgN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4C5H5N.Ag/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OINDLVQQDGASSD-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tetrakis(pyridine)silver(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(pyridine)silver(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:232295 "Gmelin Registry Number" xref: Gmelin:351200 "Gmelin Registry Number" xref: MolBase:397 "MolBase" is_a: CHEBI:33967 ! silver coordination entity [Term] id: CHEBI:30344 name: hexaaquacopper(2+) def: "A copper coordination entity that has formula CuH12O6." [] synonym: "[Cu(OH2)6](2+)" RELATED [MolBase:] synonym: "[H][O]([H])[Cu++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "CuH12O6" RELATED FORMULA [ChEBI:] synonym: "hexaaquacopper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacopper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cu.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OPKPZQYYDPCYCC-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Gmelin:68824 "Gmelin Registry Number" xref: MolBase:237 "MolBase" is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:30345 name: tetrakis(pyridine)copper(2+) def: "A copper coordination entity that has formula C20H20CuN4." [] synonym: "[Cu(py)4](2+)" RELATED [IUPAC:] synonym: "[CuPy4](2+)" RELATED [MolBase:] synonym: "C1=CC=[N](C=C1)[Cu++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C20H20CuN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4C5H5N.Cu/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGAWMRURJMDXGL-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "tetrakis(pyridine)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(pyridine)copper(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:249068 "Gmelin Registry Number" xref: Gmelin:346353 "Gmelin Registry Number" xref: MolBase:241 "MolBase" is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:30346 name: bis(ethane-1,2-diamine)copper(2+) def: "A copper coordination entity that has formula C4H16CuN4." [] synonym: "[Cu(en)2](2+)" RELATED [IUPAC:] synonym: "[Cu++].NCCN.NCCN" RELATED SMILES [ChEBI:] synonym: "[CuEn2](2+)" RELATED [MolBase:] synonym: "bis(ethane-1,2-diamine)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(ethane-1,2-diamine)copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H16CuN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C2H8N2.Cu/c2*3-1-2-4;/h2*1-4H2;/q;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATSGLBOJGVTHHC-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: MolBase:914 "MolBase" is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:30347 name: ethylenediamine alt_id: CHEBI:155080 def: "An alkane-alpha,omega-diamine in which the alkane is ethane." [] synonym: "1,2-ethanediamine" RELATED [IUPAC:] synonym: "C2H8N2" RELATED FORMULA [ChEBI:] synonym: "en" RELATED [IUPAC:] synonym: "ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylenediamine" EXACT [IUPAC:] synonym: "InChI=1/C2H8N2/c3-1-2-4/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PIICEJLVQHRZGT-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "NCCN" RELATED SMILES [ChEBI:] xref: Beilstein:605263 "Beilstein Registry Number" xref: ChemIDplus:107-15-3 "CAS Registry Number" xref: CiteXplore:3692019 "PubMed citation" xref: Gmelin:1098 "Gmelin Registry Number" xref: KEGG DRUG:D01114 "KEGG DRUG" xref: NIST Chemistry WebBook:107-15-3 "CAS Registry Number" is_a: CHEBI:35411 ! alkane-alpha,omega-diamine relationship: has_parent_hydride CHEBI:42266 ! ethane [Term] id: CHEBI:30348 name: 2,3,2-tetramine def: "A tetraamine that has formula C7H20N4." [] synonym: "1,4,8,11-tetraazaundecane" RELATED [IUPAC:] synonym: "1,4,8,11-tetrazaundecane" RELATED [NIST Chemistry WebBook:] synonym: "1,9-diamino-3,7-diazanonane" RELATED [ChemIDplus:] synonym: "2,3,2-tet" RELATED [IUPAC:] synonym: "2,3,2-tetramine" EXACT [ChemIDplus:] synonym: "3,7-diazanonane-1,9-diamine" RELATED [NIST Chemistry WebBook:] synonym: "C7H20N4" RELATED FORMULA [ChEBI:] synonym: "ethylenetrimethyleneethylenetetramine" RELATED [ChemIDplus:] synonym: "InChI=1/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWMHHZFHBCYGCV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N,N'-bis(2-aminoethyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-bis(2-aminoethyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCNCCCNCCN" RELATED SMILES [ChEBI:] xref: Beilstein:1742732 "Beilstein Registry Number" xref: ChemIDplus:4741-99-5 "CAS Registry Number" xref: Gmelin:27228 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4741-99-5 "CAS Registry Number" is_a: CHEBI:39166 ! tetraamine is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:30350 name: [N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+) def: "A copper coordination entity that has formula C7H20CuN4." [] synonym: "[Cu(2,3,2-tet)](2+)" RELATED [IUPAC:] synonym: "[Cu(C7H20N4)](2+)" RELATED [MolBase:] synonym: "[Cu++].NCCNCCCNCCN" RELATED SMILES [ChEBI:] synonym: "[N,N'-bis(2-amino-kappaN-ethyl)propane-1,3-diamine-kappa(2)N,N]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H20CuN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H20N4.Cu/c8-2-6-10-4-1-5-11-7-3-9;/h10-11H,1-9H2;/q;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNSJCPAXFHHNHH-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Gmelin:506815 "Gmelin Registry Number" xref: MolBase:851 "MolBase" is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:30351 name: 2,2'-bipyridine alt_id: CHEBI:154714 def: "A bipyridine that has formula C10H8N2." [] synonym: "2,2'-Bipyridin" RELATED [ChemIDplus:] synonym: "2,2'-bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-bipyridyl" RELATED [IUPAC:] synonym: "2,2'-dipyridine" RELATED [ChemIDplus:] synonym: "2,2'-dipyridyl" RELATED [ChemIDplus:] synonym: "2-(2-pyridyl)pyridine" RELATED [ChemIDplus:] synonym: "alpha,alpha'-bipyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-bipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-dipyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "bpy" RELATED [IUPAC:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(nc1)-c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROFVEXUMMXZLPA-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:113089 "Beilstein Registry Number" xref: ChemIDplus:366-18-7 "CAS Registry Number" xref: Gmelin:3720 "Gmelin Registry Number" xref: Gmelin:936807 "Gmelin Registry Number" xref: NIST Chemistry WebBook:366-18-7 "CAS Registry Number" is_a: CHEBI:35545 ! bipyridine [Term] id: CHEBI:30353 name: isopropyl group synonym: "(CH3)2CH-" RELATED [IUPAC:] synonym: "-CH(CH3)2" RELATED [ChEBI:] synonym: "1-methylethyl" RELATED [IUPAC:] synonym: "C3H7" RELATED FORMULA [ChEBI:] synonym: "iPr" RELATED [CBN:] synonym: "isopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "propan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "valine side-chain" RELATED [ChEBI:] is_a: CHEBI:22323 ! alkyl group is_a: CHEBI:50325 ! canonical amino-acid side-chain relationship: is_substituent_group_from CHEBI:32879 ! propane [Term] id: CHEBI:30354 name: isopropenyl group synonym: "-C(CH3)=CH2" RELATED [ChEBI:] synonym: "1-methylethen-1-yl" RELATED [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] synonym: "CH2=C(CH3)-" RELATED [IUPAC:] synonym: "isopropenyl" RELATED [IUPAC:] synonym: "prop-1-en-2-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37614 ! alkenyl group relationship: is_substituent_group_from CHEBI:16052 ! propene [Term] id: CHEBI:30355 name: tert-butyl group synonym: "(CH3)3C-" RELATED [IUPAC:] synonym: "-C(CH3)3" RELATED [ChEBI:] synonym: "-CMe3" RELATED [ChEBI:] synonym: "1,1-dimethylethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropan-2-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9" RELATED FORMULA [ChEBI:] synonym: "t-butyl" RELATED [ChEBI:] synonym: "tBu" RELATED [CBN:] synonym: "tert-butyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:30363 ! isobutane [Term] id: CHEBI:30356 name: isobutyl group synonym: "(CH3)2CH-CH2-" RELATED [IUPAC:] synonym: "-CH2-CH(CH3)2" RELATED [ChEBI:] synonym: "2-methylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9" RELATED FORMULA [ChEBI:] synonym: "iBu" RELATED [CBN:] synonym: "isobutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "leucine side-chain" RELATED [ChEBI:] is_a: CHEBI:22323 ! alkyl group is_a: CHEBI:50325 ! canonical amino-acid side-chain relationship: is_substituent_group_from CHEBI:30363 ! isobutane [Term] id: CHEBI:30357 name: neopentyl group synonym: "(CH3)3C-CH2-" RELATED [IUPAC:] synonym: "-CH2-C(CH3)3" RELATED [ChEBI:] synonym: "2,2-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] synonym: "neopentyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:30358 ! neopentane [Term] id: CHEBI:30358 name: neopentane def: "An alkane that has formula C5H12." [] synonym: "(CH3)4C" RELATED [IUPAC:] synonym: "2,2-dimethylpropane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12/c1-5(2,3)4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRSOQBOWXPBRES-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "neopentane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1730722 "Beilstein Registry Number" xref: ChemIDplus:463-82-1 "CAS Registry Number" xref: Gmelin:1850 "Gmelin Registry Number" xref: NIST Chemistry WebBook:463-82-1 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:30359 name: isopentyl group synonym: "(CH3)2CH-[CH2]2-" RELATED [IUPAC:] synonym: "-[CH2]2-CH(CH3)2" RELATED [ChEBI:] synonym: "3-methylbutan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] synonym: "iPe" RELATED [CBN:] synonym: "isopentyl" RELATED [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:30362 ! isopentane [Term] id: CHEBI:30360 name: tert-pentyl group synonym: "-C(CH3)2-CH2-CH3" RELATED [ChEBI:] synonym: "1,1-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] synonym: "CH3-CH2-C(CH3)2-" RELATED [IUPAC:] synonym: "t-pentyl" RELATED [ChEBI:] synonym: "tert-pentyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tPe" RELATED [CBN:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:30362 ! isopentane [Term] id: CHEBI:30361 name: allyl group synonym: "-CH2-CH=CH2" RELATED [ChEBI:] synonym: "allyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] synonym: "CH2=CH-CH2-" RELATED [IUPAC:] synonym: "prop-2-en-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "prop-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37614 ! alkenyl group relationship: is_substituent_group_from CHEBI:16052 ! propene [Term] id: CHEBI:30362 name: isopentane def: "An alkane that has formula C5H12." [] synonym: "(CH3)2CH-CH2-CH3" RELATED [IUPAC:] synonym: "1,1,2-trimethylethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1-dimethylpropane" RELATED [NIST Chemistry WebBook:] synonym: "2-methylbutane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C" RELATED SMILES [ChEBI:] synonym: "dimethylethylmethane" RELATED [ChemIDplus:] synonym: "InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWTDNUCVQCZILF-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "iso-C5H12" RELATED [NIST Chemistry WebBook:] synonym: "iso-pentane" RELATED [NIST Chemistry WebBook:] synonym: "isoamylhydride" RELATED [ChemIDplus:] synonym: "isopentane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1730723 "Beilstein Registry Number" xref: ChemIDplus:78-78-4 "CAS Registry Number" xref: Gmelin:49318 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-78-4 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:30363 name: isobutane def: "An alkane that has formula C4H10." [] synonym: "(CH3)2CH-CH3" RELATED [IUPAC:] synonym: "2-methylpropane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10" RELATED FORMULA [ChEBI:] synonym: "CC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10/c1-4(2)3/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNPPMTNAJDCUHE-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "isobutane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1730720 "Beilstein Registry Number" xref: ChemIDplus:75-28-5 "CAS Registry Number" xref: Gmelin:1301 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-28-5 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:30364 name: cyclopropyl group synonym: "C3H5" RELATED FORMULA [ChEBI:] synonym: "cyclopropanido" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33441 ! cycloalkyl group relationship: is_substituent_group_from CHEBI:30365 ! cyclopropane [Term] id: CHEBI:30365 name: cyclopropane def: "A cycloalkane that has formula C3H6." [] synonym: "C1CC1" RELATED SMILES [ChEBI:] synonym: "C3H6" RELATED FORMULA [ChEBI:] synonym: "ciclopropano" RELATED [ChEBI:] synonym: "Cyclopropan" RELATED [ChEBI:] synonym: "cyclopropane" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropanum" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6/c1-2-3-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVZWSLJZHVFIQJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "trimethylene" RELATED [NIST Chemistry WebBook:] synonym: "Zyklopropan" RELATED [ChEBI:] xref: Beilstein:605256 "Beilstein Registry Number" xref: ChemIDplus:75-19-4 "CAS Registry Number" xref: Gmelin:635 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-19-4 "CAS Registry Number" is_a: CHEBI:23453 ! cycloalkane is_a: CHEBI:51454 ! cyclopropanes relationship: has_role CHEBI:38870 ! inhalation anaesthetic [Term] id: CHEBI:30366 name: imidazolide def: "A monocyclic heteroarene that has formula C3H3N2." [] synonym: "c1c[n-]cn1" RELATED SMILES [ChEBI:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "im" RELATED [IUPAC:] synonym: "imidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "imidazolide anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBFYUZGYRGXSFL-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Gmelin:485724 "Gmelin Registry Number" xref: NIST Chemistry WebBook:36954-03-7 "CAS Registry Number" is_a: CHEBI:38179 ! monocyclic heteroarene relationship: is_conjugate_base_of CHEBI:16069 ! 1H-imidazole [Term] id: CHEBI:30367 name: pyrazol-1-ide def: "A pyrazolide that has formula C3H3N2." [] synonym: "c1cn[n-]c1" RELATED SMILES [ChEBI:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBLQPCAYBXWESC-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "pyrazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrazolide anion" RELATED [NIST Chemistry WebBook:] synonym: "pz" RELATED [IUPAC:] xref: Gmelin:323123 "Gmelin Registry Number" is_a: CHEBI:38596 ! pyrazolide relationship: is_conjugate_base_of CHEBI:17241 ! 1H-pyrazole [Term] id: CHEBI:30368 name: tetracyanonickelate(4-) def: "A nickel coordination entity that has formula C4N4Ni." [] synonym: "[Ni(CN)4](4-)" RELATED [IUPAC:] synonym: "C4N4Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CN.Ni/c4*1-2;/q;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=CXNMJTRAPAVKOV-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N#C[Ni-4](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:240535 "Gmelin Registry Number" xref: MolBase:42 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30369 name: pentacyanonickelate(2-) def: "A nickel coordination entity that has formula C5N5Ni." [] synonym: "[Ni(CN)5](2-)" RELATED [IUPAC:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/5CN.Ni/c5*1-2;/q;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUMJGKSXLMJMDG-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N#C[Ni--](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "pentacyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonickelate(III)" EXACT IUPAC_NAME [IUPAC:] xref: MolBase:65 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30370 name: (TBPY-5)-pentacyanonickelate(3-) def: "A pentacyanonickelate(3-) that has formula C5N5Ni." [] synonym: "(TBPY-5)-pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(TBPY-5)-pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(CN)5](3-)" RELATED [MolBase:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BREALYYSCXGMLN-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N#C[Ni-3](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: Gmelin:464742 "Gmelin Registry Number" xref: MolBase:26 "MolBase" is_a: CHEBI:35439 ! pentacyanonickelate(3-) [Term] id: CHEBI:30371 name: (SPY-5)-pentacyanonickelate(3-) def: "A pentacyanonickelate(3-) that has formula C5N5Ni." [] synonym: "(SPY-5)-pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SPY-5)-pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(CN)5](3-)" RELATED [MolBase:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BREALYYSCXGMLN-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N#C[Ni-3](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: Gmelin:306115 "Gmelin Registry Number" xref: Gmelin:306116 "Gmelin Registry Number" xref: MolBase:969 "MolBase" is_a: CHEBI:35439 ! pentacyanonickelate(3-) [Term] id: CHEBI:30372 name: tetracarbonylnickel def: "A metal carbonyl that has formula C4NiO4." [] synonym: "[Ni(CO)4]" RELATED [IUPAC:] synonym: "[O]#C[Ni](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "C4NiO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CO.Ni/c4*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=AWDHUGLHGCVIEG-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Nickel carbonyl" RELATED [ChemIDplus:] synonym: "Nickel tetracarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "tetracarbonylnickel" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylnickel(0)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6122797 "Beilstein Registry Number" xref: Beilstein:6711606 "Beilstein Registry Number" xref: ChemIDplus:13463-39-3 "CAS Registry Number" xref: Gmelin:101586 "Gmelin Registry Number" xref: Gmelin:3135 "Gmelin Registry Number" xref: MolBase:138 "MolBase" xref: NIST Chemistry WebBook:13463-39-3 "CAS Registry Number" is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:30373 name: hexaamminenickel(2+) def: "A nickel coordination entity that has formula H18N6Ni." [] synonym: "[H][N]([H])([H])[Ni++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Ni(NH3)6](2+)" RELATED [IUPAC:] synonym: "H18N6Ni" RELATED FORMULA [ChEBI:] synonym: "hexaamminenickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaamminenickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6H3N.Ni/h6*1H3;/q;;;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=CPZZEOWMWRFVMP-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Gmelin:49717 "Gmelin Registry Number" xref: MolBase:201 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30374 name: tetraamminediaquanickel(2+) def: "A nickel coordination entity that has formula H16N4NiO2." [] synonym: "[H][O]([H])[Ni++]([O]([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Ni(NH3)4(OH2)2](2+)" RELATED [MolBase:] synonym: "H16N4NiO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4H3N.Ni.2H2O/h4*1H3;;2*1H2/q;;;;+2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRYRPCCQFHGQPU-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tetraamminediaquanickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraamminediaquanickel(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:430835 "Gmelin Registry Number" xref: MolBase:615 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30375 name: hexaaquanickel(2+) def: "A nickel coordination entity that has formula H12NiO6." [] synonym: "[H][O]([H])[Ni++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Ni(OH2)6](2+)" RELATED [MolBase:] synonym: "H12NiO6" RELATED FORMULA [ChEBI:] synonym: "hexaaquanickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquanickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ni.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VMNGQVOJJXRBAC-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Gmelin:82363 "Gmelin Registry Number" xref: MolBase:96 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30376 name: cyclobutyl group synonym: "C4H7" RELATED FORMULA [ChEBI:] synonym: "cyclobutanido" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobutyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33441 ! cycloalkyl group [Term] id: CHEBI:30377 name: cyclobutane def: "A cycloalkane that has formula C4H8." [] synonym: "C1CCC1" RELATED SMILES [ChEBI:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "cyclobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H8/c1-2-4-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMPVIKIVABFJJI-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:1900183 "Beilstein Registry Number" xref: ChemIDplus:287-23-0 "CAS Registry Number" xref: Gmelin:81684 "Gmelin Registry Number" xref: NIST Chemistry WebBook:287-23-0 "CAS Registry Number" is_a: CHEBI:23453 ! cycloalkane [Term] id: CHEBI:30378 name: ethylenediaminetetraacetate alt_id: CHEBI:329508 def: "A tetracarboxylic acid anion that has formula C10H12N2O8." [] synonym: "(ethane-1,2-diyldinitrilo)tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(ethylenedinitrilo)tetraacetic acid, ion(4-)" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate" RELATED [IUPAC:] synonym: "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H12N2O8" RELATED FORMULA [ChEBI:] synonym: "edta" RELATED [IUPAC:] synonym: "EDTA, ion(4-)" RELATED [ChemIDplus:] synonym: "ethylenediaminetetraacetate" EXACT [IUPAC:] synonym: "InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4/fC10H12N2O8/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KCXVZYZYPLLWCC-OUEOLSEGCF" RELATED InChIKey [ChEBI:] xref: Beilstein:3914756 "Beilstein Registry Number" xref: ChemIDplus:150-43-6 "CAS Registry Number" xref: Gmelin:144943 "Gmelin Registry Number" is_a: CHEBI:35754 ! tetracarboxylic acid anion [Term] id: CHEBI:30379 name: ethylenediaminetetraacetatonickelate(2-) def: "A nickel coordination entity that has formula C10H12N2NiO8." [] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(edta)](2-)" RELATED [IUPAC:] synonym: "[Ni++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "[NiEdta](2-)" RELATED [MolBase:] synonym: "C10H12N2NiO8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16N2O8.Ni/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4/fC10H12N2O8.Ni/q-4;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HTLPAEWBUABNNS-SIZOSPHWCU" RELATED InChIKey [ChEBI:] xref: Gmelin:237491 "Gmelin Registry Number" xref: MolBase:525 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:3038 name: benzoyl phosphate is_a: CHEBI:16826 ! acyl phosphate [Term] id: CHEBI:30380 name: tetraaqua(ethane-1,2-diamine)nickel(2+) def: "A nickel coordination entity that has formula C2H16N2NiO4." [] synonym: "[H][O]([H])[Ni++]1([O]([H])[H])([O]([H])[H])([O]([H])[H])[N]([H])([H])CC[N]1([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Ni(en)(OH2)4](2+)" RELATED [IUPAC:] synonym: "[Ni(OH2)4En](2+)" RELATED [MolBase:] synonym: "C2H16N2NiO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H8N2.Ni.4H2O/c3-1-2-4;;;;;/h1-4H2;;4*1H2/q;+2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZQVJMBWRQERX-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "tetraaqua(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraaqua(ethane-1,2-diamine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:82613 "Gmelin Registry Number" xref: MolBase:757 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30381 name: tris(ethane-1,2-diamine)nickel(2+) def: "A nickel coordination entity that has formula C6H24N6Ni." [] synonym: "[H][N]1([H])CC[N]([H])([H])[Ni++]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Ni(en)3](2+)" RELATED [IUPAC:] synonym: "[NiEn3](2+)" RELATED [MolBase:] synonym: "C6H24N6Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C2H8N2.Ni/c3*3-1-2-4;/h3*1-4H2;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UREWEEKALSAYFG-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "tris(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(ethane-1,2-diamine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:218454 "Gmelin Registry Number" xref: MolBase:269 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30382 name: tetrakis(trifluorophosphane)nickel def: "A nickel coordination entity that has formula F12NiP4." [] synonym: "[Ni(PF3)4]" RELATED [IUPAC:] synonym: "F12NiP4" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)[Ni+4]([P-](F)(F)F)([P-](F)(F)F)[P-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4F3P.Ni/c4*1-4(2)3;" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBNRHVYQQTHJK-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "tetrakis(phosphorus trifluoride)nickel" RELATED [NIST Chemistry WebBook:] synonym: "tetrakis(trifluoridophosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(trifluorophosphane)nickel" EXACT [IUPAC:] synonym: "Tetrakis(trifluorophosphine)nickel" RELATED [ChemIDplus:] xref: ChemIDplus:13859-65-9 "CAS Registry Number" xref: Gmelin:143884 "Gmelin Registry Number" xref: MolBase:270 "MolBase" xref: NIST Chemistry WebBook:13859-65-9 "CAS Registry Number" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30384 name: dibromobis(triethylphosphane)nickel def: "A nickel coordination entity that has formula C12H30Br2NiP2." [] synonym: "[NiBr2(PEt3)2]" RELATED [MolBase:] synonym: "C12H30Br2NiP2" RELATED FORMULA [ChEBI:] synonym: "CC[P-](CC)(CC)[Ni++](Br)(Br)[P-](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "dibromidobis(triethylphosphane)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "dibromidobis(triethylphosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C6H15P.2BrH.Ni/c2*1-4-7(5-2)6-3;;;/h2*4-6H2,1-3H3;2*1H;/q;;;;+2/p-2/f2C6H15P.2Br.Ni/h;;2*1h;/q;;2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SJKONMDCALKWEC-OWHBKAKOCL" RELATED InChIKey [ChEBI:] xref: Gmelin:201990 "Gmelin Registry Number" xref: Gmelin:219318 "Gmelin Registry Number" xref: MolBase:913 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30385 name: tribromobis(triethylphosphane)nickel def: "A nickel coordination entity that has formula C12H30Br3NiP2." [] synonym: "[NiBr3(PEt3)2]" RELATED [MolBase:] synonym: "C12H30Br3NiP2" RELATED FORMULA [ChEBI:] synonym: "CC[P-](CC)(CC)[Ni++](Br)(Br)(Br)[P-](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C6H15P.3BrH.Ni/c2*1-4-7(5-2)6-3;;;;/h2*4-6H2,1-3H3;3*1H;/q;;;;;+3/p-3/f2C6H15P.3Br.Ni/h;;3*1h;/q;;3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WRNLWKOMPKNQJK-ZUHBJGRFCJ" RELATED InChIKey [ChEBI:] synonym: "tribromidobis(triethylphosphane)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "tribromidobis(triethylphosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:219663 "Gmelin Registry Number" xref: Gmelin:696854 "Gmelin Registry Number" xref: MolBase:46 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30386 name: tetrabromonickelate(2-) def: "A perbromometallate anion that has formula Br4Ni." [] synonym: "[NiBr4](2-)" RELATED [MolBase:] synonym: "Br4Ni" RELATED FORMULA [ChEBI:] synonym: "Br[Ni--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/4BrH.Ni/h4*1H;/q;;;;+2/p-4/f4Br.Ni/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=LCONEIPZWRWORK-SEISUJBNCA" RELATED InChIKey [ChEBI:] synonym: "tetrabromidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromonickelate(2-)" EXACT [IUPAC:] xref: Gmelin:130693 "Gmelin Registry Number" xref: MolBase:204 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:51524 ! perbromometallate anion [Term] id: CHEBI:30387 name: tetrachloronickelate(2-) def: "A perchlorometallate anion that has formula Cl4Ni." [] synonym: "[NiCl4](2-)" RELATED [IUPAC:] synonym: "Cl4Ni" RELATED FORMULA [ChEBI:] synonym: "Cl[Ni--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Ni/h4*1H;/q;;;;+2/p-4/f4Cl.Ni/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KONCEVMIEATMIH-OLHKMPGCCE" RELATED InChIKey [ChEBI:] synonym: "tetrachloridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloronickelate(2-)" EXACT [IUPAC:] xref: Gmelin:130614 "Gmelin Registry Number" xref: MolBase:76 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30388 name: trichloronickelate(1-) def: "A perchlorometallate anion that has formula Cl3Ni." [] synonym: "[NiCl3](-)" RELATED [IUPAC:] synonym: "Cl3Ni" RELATED FORMULA [ChEBI:] synonym: "Cl[Ni-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Ni/h3*1H;/q;;;+2/p-3/f3Cl.Ni/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=RIIFPDUMQWZISY-ZVLRHEJWCU" RELATED InChIKey [ChEBI:] synonym: "trichloridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloronickelate(1-)" EXACT [IUPAC:] xref: Gmelin:164168 "Gmelin Registry Number" xref: MolBase:635 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30389 name: trifluoronickelate(1-) def: "A nickel coordination entity that has formula F3Cl." [] synonym: "[NiF3](-)" RELATED [IUPAC:] synonym: "F3Cl" RELATED FORMULA [ChEBI:] synonym: "F[Ni-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/3FH.Ni/h3*1H;/q;;;+2/p-3/f3F.Ni/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SQRFIGJRPMXVGC-PULAIDRCCK" RELATED InChIKey [ChEBI:] synonym: "trifluoridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoronickelate(1-)" EXACT [IUPAC:] xref: Gmelin:323201 "Gmelin Registry Number" xref: MolBase:636 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30390 name: hexafluoronickelate(2-) def: "A nickel coordination entity that has formula F6Ni." [] synonym: "[NiF6](2-)" RELATED [IUPAC:] synonym: "F6Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridonickelate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoronickelate(2-)" EXACT [IUPAC:] synonym: "InChI=1/6FH.Ni/h6*1H;/q;;;;;;+4/p-6/f6F.Ni/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ARNJYZAVDAUVLM-UHMVUYRTCL" RELATED InChIKey [ChEBI:] xref: Gmelin:260526 "Gmelin Registry Number" xref: MolBase:43 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30391 name: hexafluoronickelate(3-) def: "A nickel coordination entity that has formula F6Ni." [] synonym: "[NiF6](3-)" RELATED [IUPAC:] synonym: "F6Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridonickelate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6FH.Ni/h6*1H;/q;;;;;;+3/p-6/f6F.Ni/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MNAUOKKVRVYLBI-UHMVUYRTCD" RELATED InChIKey [ChEBI:] xref: Gmelin:130802 "Gmelin Registry Number" xref: MolBase:45 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30392 name: nickel tetrafluoride def: "A nickel coordination entity that has formula F4Ni." [] synonym: "[NiF4]" RELATED [MolBase:] synonym: "F4Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Ni/h4*1H;/q;;;;+4/p-4/f4F.Ni/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HSQLWDFHNPKAME-BIJQWCOECC" RELATED InChIKey [ChEBI:] synonym: "nickel tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "NiF4" RELATED [IUPAC:] synonym: "tetrafluoridonickel" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1565370 "Gmelin Registry Number" xref: MolBase:168 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30393 name: tetrakis(pyridine)nickel(2+) def: "A nickel coordination entity that has formula C20H20N4Ni." [] synonym: "[Ni(py)4](2+)" RELATED [IUPAC:] synonym: "[NiPy4](2+)" RELATED [MolBase:] synonym: "C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C20H20N4Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4C5H5N.Ni/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KEZWDLSPDOTRIB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tetrakis(pyridine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:227590 "Gmelin Registry Number" xref: MolBase:528 "MolBase" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30394 name: hexakis(pyridine)nickel(2+) def: "A nickel coordination entity that has formula C30H30N6Ni." [] synonym: "[Ni(py)6](2+)" RELATED [IUPAC:] synonym: "C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C30H30N6Ni" RELATED FORMULA [ChEBI:] synonym: "hexakis(pyridine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6C5H5N.Ni/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=YMCHEAMBCNIJLW-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:361283 "Gmelin Registry Number" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:30395 name: acetylacetonate def: "A diketone that has formula C5H7O2." [] synonym: "2,4-dioxopentan-3-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-pentanedione, ion(1-)" RELATED [ChemIDplus:] synonym: "[H][C-](C(C)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "acac" RELATED [IUPAC:] synonym: "acetyl acetonate" RELATED [ChemIDplus:] synonym: "acetylacetonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7O2/c1-4(6)3-5(2)7/h3H,1-2H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUJRVFIICFDLGR-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:3536881 "Beilstein Registry Number" xref: ChemIDplus:17272-66-1 "CAS Registry Number" xref: Gmelin:2539 "Gmelin Registry Number" is_a: CHEBI:46640 ! diketone relationship: is_conjugate_base_of CHEBI:14750 ! acetylacetone [Term] id: CHEBI:30396 name: phenyl group synonym: "-C6H5" RELATED [ChEBI:] synonym: "benzenido" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5" RELATED FORMULA [ChEBI:] synonym: "C6H5-" RELATED [IUPAC:] synonym: "Ph" RELATED [IUPAC:] synonym: "phenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33338 ! aryl group [Term] id: CHEBI:30399 name: nickel(1+) def: "A nickel cation that has formula Ni." [] synonym: "[Ni+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWMAPNNZOCSAPF-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "Ni(+)" RELATED [IUPAC:] synonym: "Ni+" RELATED [NIST Chemistry WebBook:] synonym: "Nickel cation" RELATED [NIST Chemistry WebBook:] synonym: "nickel(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel, ion (Ni1+)" RELATED [ChemIDplus:] xref: ChemIDplus:14903-34-5 "CAS Registry Number" xref: Gmelin:15198 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14903-34-5 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:25516 ! nickel cation [Term] id: CHEBI:30402 name: bis(molybdopterin)tungsten cofactor alt_id: CHEBI:22137 alt_id: CHEBI:30400 alt_id: CHEBI:30401 def: "A tungsten coordination entity that has formula C20H20N10O12MgP2S4W." [] synonym: "C20H20N10O12MgP2S4W" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-8/f2C10H10N5O6PS2.Mg.W/h2*23-24h,13,15H,11H2;;/q2*-4;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=TXTOFHXWJBZWPO-FAKXXFJYCY" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NC3OC4COP([O-])(=O)O[Mg]OP([O-])(=O)OCC5OC6Nc7nc(N)[nH]c(=O)c7NC6C6=C5S[W]5(SC4=C(S5)C3Nc2c(=O)[nH]1)S6" RELATED SMILES [ChEBI:] synonym: "tungsten-molybdopterin" RELATED [UniProt:] synonym: "TUNGSTOPTERIN" RELATED [PDBeChem:] synonym: "TUNGSTOPTERIN COFACTOR" RELATED [PDBeChem:] synonym: "W(Dtpp-mP)2Mg" RELATED [ChEBI:] synonym: "W-molybdopterin cofactor" RELATED [ChEBI:] xref: PDBeChem:PTE "PDBeChem" xref: PDBeChem:PTT "PDBeChem" is_a: CHEBI:35233 ! tungsten coordination entity relationship: has_role CHEBI:25372 ! molybdopterin cofactor [Term] id: CHEBI:30404 name: molybdopterin guanine dinucleotide alt_id: CHEBI:25374 alt_id: CHEBI:30403 alt_id: CHEBI:30405 alt_id: CHEBI:30406 alt_id: CHEBI:39830 alt_id: CHEBI:44012 alt_id: CHEBI:45054 def: "A molybdopterin that has formula C20H26N10O13P2S2." [] synonym: "2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2" RELATED SMILES [ChEBI:] synonym: "C20H26N10O13P2S2" RELATED FORMULA [PDBeChem:] synonym: "dtpp-mGDP" RELATED [COMe:] synonym: "GUANOSINE-5'-DIPHOSPHATE PTERIN MOIETY OF MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:] synonym: "H2Dtpp-mGDP" RELATED [ChEBI:] synonym: "InChI=1/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1/f/h25,28-29,35,37H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VQAGYJCYOLHZDH-FUNUMTFKDB" RELATED InChIKey [ChEBI:] synonym: "MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" RELATED [PDBeChem:] xref: ChemIDplus:128007-95-4 "CAS Registry Number" xref: COMe:MOL000076 "COMe" xref: PDBeChem:2MD "PDBeChem" xref: PDBeChem:MGD "PDBeChem" xref: PDBeChem:PGD "PDBeChem" is_a: CHEBI:35203 ! molybdopterins is_a: CHEBI:37146 ! molybdopterin dinucleotide [Term] id: CHEBI:30407 name: 4-phospho-L-aspartate alt_id: CHEBI:12042 alt_id: CHEBI:20471 synonym: "(2S)-2-amino-4-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phospho-L-aspartate" EXACT [ChEBI:] synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m0/s1/fC4H5NO7P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZNKTPIYKDIGG-MLMXODLQDW" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:29993 ! L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:15836 ! 4-phospho-L-aspartic acid [Term] id: CHEBI:30408 name: iron-sulfur cluster alt_id: CHEBI:24878 alt_id: CHEBI:5976 def: "An iron-sulfur cluster is a unit comprising two or more iron atoms and bridging sulfur ligands." [] synonym: "[nFe-xS]" RELATED [IUBMB:] synonym: "Fe-S clusters" RELATED [IUBMB:] synonym: "iron-sulfur" RELATED [UniProt:] synonym: "Iron-sulfur" RELATED [KEGG COMPOUND:] synonym: "iron-sulfur cluster" EXACT IUPAC_NAME [IUPAC:] synonym: "iron-sulfur clusters" RELATED [ChEBI:] xref: COMe:BIM000452 "COMe" xref: KEGG COMPOUND:C00824 "KEGG COMPOUND" is_a: CHEBI:25214 ! metal-sulfur cluster is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30409 name: iron-sulfur-molybdenum cofactor def: "A molybdenum coordination entity that has formula C7H6Fe7MoNO7S9." [] synonym: "[O-]C(=O)CCC1(CC([O-])=O)O[Mo]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111" RELATED SMILES [ChEBI:] synonym: "C7H6Fe7MoNO7S9" RELATED FORMULA [ChEBI:] synonym: "Fe-Mo cofactor" RELATED [UniProt:] synonym: "FeMoco" RELATED [COMe:] synonym: "InChI=1/C7H9O7.7Fe.Mo.N.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/p-3/fC7H6O7.7Fe.Mo.N.9S/q-4;;;;;;;;m;;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JXAGKWUTUNXJFZ-ZHJKRBAACI" RELATED InChIKey [ChEBI:] synonym: "iron-molybdenum cofactor" RELATED [UniProt:] xref: COMe:MOL000083 "COMe" is_a: CHEBI:35202 ! molybdenum coordination entity relationship: has_part CHEBI:48796 ! iron-sulfur-molybdenum cluster [Term] id: CHEBI:30411 name: cobalamin def: "A member of the cobalamins that has formula C62H88CoN13O14P." [] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]457[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "COBALAMIN" EXACT [PDBeChem:] synonym: "cobalamin" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H88N13O14P.Co/h69H,63-68H2;/q-2;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:] synonym: "InChIKey=OMAOKVYASDIYQG-QFKCERQADY" RELATED InChIKey [ChEBI:] xref: COMe:MOL000036 "COMe" xref: PDBeChem:B12 "PDBeChem" is_a: CHEBI:23334 ! cobalamins relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:30412 name: monoatomic dication alt_id: CHEBI:23856 alt_id: CHEBI:4665 synonym: "[*++]" RELATED SMILES [ChEBI:] synonym: "divalent cation" RELATED [UniProt:] synonym: "Divalent cation" RELATED [KEGG COMPOUND:] synonym: "divalent inorganic cations" RELATED [ChEBI:] synonym: "monoatomic dications" RELATED [ChEBI:] xref: KEGG COMPOUND:C00572 "KEGG COMPOUND" is_a: CHEBI:23906 ! monoatomic cation [Term] id: CHEBI:30413 name: heme alt_id: CHEBI:14386 alt_id: CHEBI:24491 def: "A heme is any tetrapyrrolic chelate of iron." [] synonym: "haem" RELATED [ChEBI:] synonym: "haem" RELATED [IUPAC:] synonym: "Haem" RELATED [ChEBI:] synonym: "haeme" RELATED [IUPAC:] synonym: "hem" RELATED [IUPAC:] synonym: "heme" EXACT IUPAC_NAME [IUPAC:] synonym: "heme" EXACT [IUPAC:] synonym: "heme" EXACT [UniProt:] synonym: "hemes" EXACT IUPAC_NAME [IUPAC:] synonym: "hemos" RELATED [IUPAC:] xref: ChEBI:C00032 "KEGG COMPOUND" xref: COMe:MOL000025 "COMe" is_a: CHEBI:25216 ! metalloporphyrin is_a: CHEBI:33909 ! metallotetrapyrrole relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:30414 name: diastatine def: "An elemental astatine that has formula At2." [] synonym: "[At][At]" RELATED SMILES [ChEBI:] synonym: "At2" RELATED [IUPAC:] synonym: "At2" RELATED FORMULA [ChEBI:] synonym: "diastatine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/At2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BSXAZQBJJWCDAY-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:122702 "Gmelin Registry Number" xref: NIST Chemistry WebBook:31665-25-5 "CAS Registry Number" is_a: CHEBI:37139 ! elemental astatine [Term] id: CHEBI:30415 name: astatine atom def: "A halogen that has formula At." [] synonym: "85At" RELATED [IUPAC:] synonym: "[At]" RELATED SMILES [ChEBI:] synonym: "Astat" RELATED [ChEBI:] synonym: "astate" RELATED [ChEBI:] synonym: "astatine" RELATED [ChEBI:] synonym: "astatine" EXACT IUPAC_NAME [IUPAC:] synonym: "astato" RELATED [ChEBI:] synonym: "At" RELATED [IUPAC:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "InChI=1/At" RELATED InChI [ChEBI:] synonym: "InChIKey=RYXHOMYVWAEKHL-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-68-8 "CAS Registry Number" xref: Gmelin:40440 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-68-8 "CAS Registry Number" xref: WebElements:At "WebElements" is_a: CHEBI:24473 ! halogen [Term] id: CHEBI:30416 name: astatine(.) def: "An elemental astatine that has formula At." [] synonym: "[At]" RELATED SMILES [ChEBI:] synonym: "astatine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "At(.)" RELATED [IUPAC:] synonym: "InChI=1/At" RELATED InChI [ChEBI:] synonym: "InChIKey=RYXHOMYVWAEKHL-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "monoastatine" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:40440 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-68-8 "CAS Registry Number" is_a: CHEBI:37139 ! elemental astatine [Term] id: CHEBI:30417 name: astatide def: "An elemental astatine that has formula At." [] synonym: "[At-]" RELATED SMILES [ChEBI:] synonym: "astatide" EXACT IUPAC_NAME [IUPAC:] synonym: "astatide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "At(-)" RELATED [IUPAC:] synonym: "InChI=1/At/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDAZFUUMKCQRLN-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Gmelin:473904 "Gmelin Registry Number" is_a: CHEBI:16042 ! halide anion is_a: CHEBI:37139 ! elemental astatine relationship: is_conjugate_base_of CHEBI:30418 ! hydrogen astatide [Term] id: CHEBI:30418 name: hydrogen astatide def: "An astatine molecular entity that has formula AtH." [] synonym: "[At][H]" RELATED SMILES [ChEBI:] synonym: "[HAt]" RELATED [IUPAC:] synonym: "astatane" EXACT IUPAC_NAME [IUPAC:] synonym: "astatidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "AtH" RELATED FORMULA [ChEBI:] synonym: "HAt" RELATED [IUPAC:] synonym: "hydrogen astatide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AtH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGLQOBBPBPTBQS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Gmelin:532398 "Gmelin Registry Number" is_a: CHEBI:37138 ! astatine molecular entity is_a: CHEBI:37140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:30417 ! astatide [Term] id: CHEBI:30419 name: stannane def: "A tin hydride that has formula H4Sn." [] synonym: "[H][Sn]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SnH4]" RELATED [IUPAC:] synonym: "H4Sn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sn.4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXCAEQNNTZANTK-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "SnH4" RELATED [IUPAC:] synonym: "stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridotin" EXACT IUPAC_NAME [IUPAC:] synonym: "tin tetrahydride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2406-52-2 "CAS Registry Number" xref: Gmelin:783 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2406-52-2 "CAS Registry Number" is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:37183 ! tin hydride [Term] id: CHEBI:30420 name: tetramethyltin def: "An organotin compound that has formula C4H12Sn." [] synonym: "(CH3)4Sn" RELATED [NIST Chemistry WebBook:] synonym: "[SnMe4]" RELATED [MolBase:] synonym: "C4H12Sn" RELATED FORMULA [ChEBI:] synonym: "C[Sn](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CH3.Sn/h4*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=VXKWYPOMXBVZSJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "SnMe4" RELATED [IUPAC:] synonym: "tetramethylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethyltin" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3647887 "Beilstein Registry Number" xref: ChemIDplus:594-27-4 "CAS Registry Number" xref: Gmelin:1938 "Gmelin Registry Number" xref: MolBase:817 "MolBase" xref: NIST Chemistry WebBook:594-27-4 "CAS Registry Number" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:30421 name: bismuthane def: "A bismuth hydride that has formula BiH3." [] synonym: "[BiH3]" RELATED [IUPAC:] synonym: "[H][Bi]([H])[H]" RELATED SMILES [ChEBI:] synonym: "BiH3" RELATED [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "bismuth trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Bi.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPBOBPIKWGUSQG-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "trihydridobismuth" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:18288-22-7 "CAS Registry Number" xref: Gmelin:1083 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18288-22-7 "CAS Registry Number" is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:37197 ! bismuth hydride relationship: is_conjugate_base_of CHEBI:30422 ! bismuthonium [Term] id: CHEBI:30422 name: bismuthonium def: "A bismuth hydride that has formula BiH4." [] synonym: "[BiH4](+)" RELATED [ChEBI:] synonym: "[H][Bi+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "BiH4" RELATED FORMULA [ChEBI:] synonym: "BiH4(+)" RELATED [IUPAC:] synonym: "bismuthanium" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthonium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Bi.4H/q+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YRPWLKVCRKAUAO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "tetrahydridobismuth(1+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37197 ! bismuth hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:30421 ! bismuthane [Term] id: CHEBI:30423 name: trihydridobismuth(.1+) def: "A bismuth hydride that has formula BiH3." [] synonym: "[BiH3](.+)" RELATED [ChEBI:] synonym: "[H][Bi+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "BiH3(.+)" RELATED [IUPAC:] synonym: "bismuthaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Bi.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MHGODZVRWHQISU-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "trihydridobismuth(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:430294 "Gmelin Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:37197 ! bismuth hydride [Term] id: CHEBI:30424 name: trihydridobismuthate(.1-) def: "A bismuth hydride that has formula BiH3." [] synonym: "[BiH3](.-)" RELATED [ChEBI:] synonym: "[H][Bi-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "BiH3(.-)" RELATED [IUPAC:] synonym: "bismuthanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Bi.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YDYZZUCYZMTPKI-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "trihydridobismuthate(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:37197 ! bismuth hydride [Term] id: CHEBI:30425 name: lambda(5)-bismuthanylidene group synonym: "=BiH3" RELATED [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "H3Bi=" RELATED [IUPAC:] synonym: "lambda(5)-bismuthanylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:37198 ! bismuthorane [Term] id: CHEBI:30426 name: bismuth pentafluoride def: "A pnictogen halide that has formula BiF5." [] synonym: "[BiF5]" RELATED [MolBase:] synonym: "BiF5" RELATED [IUPAC:] synonym: "BiF5" RELATED FORMULA [ChEBI:] synonym: "Bismuth fluoride" RELATED [NIST Chemistry WebBook:] synonym: "bismuth pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuth(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F[Bi](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.5FH/h;5*1H/q+5;;;;;/p-5/fBi.5F/h;5*1h/qm;5*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAHXPLXDFQOVHO-ZDPPHCMNCT" RELATED InChIKey [ChEBI:] synonym: "pentafluoridobismuth" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoro-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7787-62-4 "CAS Registry Number" xref: Gmelin:2681 "Gmelin Registry Number" xref: Gmelin:305662 "Gmelin Registry Number" xref: MolBase:962 "MolBase" xref: NIST Chemistry WebBook:7787-62-4 "CAS Registry Number" is_a: CHEBI:37380 ! pnictogen halide is_a: CHEBI:37384 ! bismuth coordination entity relationship: has_parent_hydride CHEBI:37198 ! bismuthorane [Term] id: CHEBI:30427 name: gallane def: "A gallium molecular entity that has formula GaH3." [] synonym: "[GaH3]" RELATED [IUPAC:] synonym: "[H][Ga]([H])[H]" RELATED SMILES [ChEBI:] synonym: "GaH3" RELATED [NIST Chemistry WebBook:] synonym: "GaH3" RELATED [IUPAC:] synonym: "GaH3" RELATED FORMULA [ChEBI:] synonym: "gallane" EXACT IUPAC_NAME [IUPAC:] synonym: "gallium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ga.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PHMDYZQXPPOZDG-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "trihydridogallium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:48991 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13572-93-5 "CAS Registry Number" is_a: CHEBI:37111 ! gallium molecular entity is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:30429 name: indigane def: "An indium molecular entity that has formula H3In." [] synonym: "[H][In]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[InH3]" RELATED [IUPAC:] synonym: "H3In" RELATED FORMULA [ChEBI:] synonym: "InChI=1/In.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQHBGCUHODCNP-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "indigane" EXACT IUPAC_NAME [IUPAC:] synonym: "indium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "InH3" RELATED [IUPAC:] synonym: "trihydridoindium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:163932 "Gmelin Registry Number" is_a: CHEBI:37112 ! indium molecular entity is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:30430 name: indium atom def: "A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum." [] synonym: "49In" RELATED [IUPAC:] synonym: "[In]" RELATED SMILES [ChEBI:] synonym: "In" RELATED [IUPAC:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "InChI=1/In" RELATED InChI [ChEBI:] synonym: "InChIKey=APFVFJFRJDLVQX-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "indio" RELATED [ChEBI:] synonym: "indium" RELATED [ChEBI:] synonym: "Indium" RELATED [ChEBI:] synonym: "indium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-74-6 "CAS Registry Number" xref: Gmelin:16297 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-74-6 "CAS Registry Number" xref: WebElements:In "WebElements" is_a: CHEBI:33317 ! boron group element atom [Term] id: CHEBI:30431 name: indiganyl group synonym: "-InH2" RELATED [IUPAC:] synonym: "H2In" RELATED FORMULA [ChEBI:] synonym: "H2In-" RELATED [IUPAC:] synonym: "indiganyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30429 ! indigane [Term] id: CHEBI:30433 name: indium(1+) def: "A monoatomic indium that has formula In." [] synonym: "[In+]" RELATED SMILES [ChEBI:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "In(+)" RELATED [IUPAC:] synonym: "InChI=1/In/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIPQOOWEMLRYEJ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "indium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:39357 "Gmelin Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:37115 ! monoatomic indium [Term] id: CHEBI:30434 name: selenium hexafluoride def: "A selenium coordination entity that has formula F6Se." [] synonym: "[SeF6]" RELATED [MolBase:] synonym: "F6Se" RELATED FORMULA [ChEBI:] synonym: "F[Se](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/F6Se/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=LMDVZDMBPZVAIV-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "SeF6" RELATED [IUPAC:] synonym: "selenium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-79-1 "CAS Registry Number" xref: Gmelin:68800 "Gmelin Registry Number" xref: Gmelin:936140 "Gmelin Registry Number" xref: MolBase:879 "MolBase" xref: NIST Chemistry WebBook:7783-79-1 "CAS Registry Number" is_a: CHEBI:50093 ! selenium coordination entity [Term] id: CHEBI:30435 name: selenium tetrafluoride def: "A selenium coordination entity that has formula F4Se." [] synonym: "[SeF4]" RELATED [MolBase:] synonym: "F4Se" RELATED FORMULA [ChEBI:] synonym: "F[Se](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4Se/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOBWAXBGUSOPS-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "SeF4" RELATED [IUPAC:] synonym: "selenium tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoselenium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13465-66-2 "CAS Registry Number" xref: Gmelin:100961 "Gmelin Registry Number" xref: MolBase:973 "MolBase" xref: NIST Chemistry WebBook:13465-66-2 "CAS Registry Number" is_a: CHEBI:50093 ! selenium coordination entity [Term] id: CHEBI:30436 name: tetrahydropterin alt_id: CHEBI:13613 alt_id: CHEBI:26918 synonym: "a 5,6,7,8-tetrahydropteridine" RELATED [UniProt:] synonym: "tetrahydropteridines" RELATED [ChEBI:] synonym: "tetrahydropterins" RELATED [ChEBI:] is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:30437 name: thallane def: "A thallium molecular entity that has formula H3Tl." [] synonym: "[H][Tl]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[TlH3]" RELATED [IUPAC:] synonym: "H3Tl" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Tl.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=NWUWMQRSDSSETA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "thallane" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "TlH3" RELATED [IUPAC:] synonym: "trihydridothallium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:362119 "Gmelin Registry Number" is_a: CHEBI:37110 ! thallium molecular entity is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:30439 name: thallium(3+) def: "A monoatomic thallium that has formula Tl." [] synonym: "[Tl+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XWVKTOHUMPLABF-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "thallium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Thallium, ion" RELATED [ChemIDplus:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "Tl(3+)" RELATED [IUPAC:] xref: ChemIDplus:14627-67-9 "CAS Registry Number" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37109 ! monoatomic thallium [Term] id: CHEBI:3044 name: benzphetamine def: "Dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity." [] synonym: "(+)-benzphetamine" RELATED [ChEBI:] synonym: "(+)-N,alpha-dimethyl-N-(phenylmethyl)-benzeneethanamine" RELATED [ChEBI:] synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine" RELATED [ChEBI:] synonym: "(2S)-N-benzyl-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-N,alpha-dimethylphenethylamine" RELATED [ChEBI:] synonym: "(S)-(+)-benzphetamine" RELATED [ChEBI:] synonym: "(S)-(+)-N-benzyl-N,alpha-dimethylphenethylamine" RELATED [ChEBI:] synonym: "(S)-benzphetamine" RELATED [ChEBI:] synonym: "benzaphetamine" RELATED [NIST Chemistry WebBook:] synonym: "benzfetamina" RELATED INN [ChemIDplus:] synonym: "benzfetamine" RELATED INN [KEGG DRUG:] synonym: "benzfetaminum" RELATED INN [ChemIDplus:] synonym: "Benzphetamine" EXACT [KEGG COMPOUND:] synonym: "benzylamphetamine" RELATED [DrugBank:] synonym: "C17H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "d-N-methyl-N-benzyl-beta-phenylisopropylamine" RELATED [ChEBI:] synonym: "InChI=1/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXKTVDFXDRQTKV-HNNXBMFYBE" RELATED InChIKey [ChEBI:] synonym: "N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine" RELATED [DrugBank:] xref: Beilstein:3203999 "Beilstein Registry Number" xref: ChemIDplus:156-08-1 "CAS Registry Number" xref: DrugBank:DB00865 "DrugBank" xref: KEGG COMPOUND:156-08-1 "CAS Registry Number" xref: KEGG COMPOUND:C07538 "KEGG COMPOUND" xref: KEGG DRUG:D07514 "KEGG DRUG" xref: NIST Chemistry WebBook:156-08-1 "CAS Registry Number" xref: Patent:US2789138 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:35338 ! amphetamines relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:50507 ! appetite depressant relationship: has_role CHEBI:51039 ! dopamine uptake inhibitors [Term] id: CHEBI:30440 name: thallium def: "A metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot)." [] synonym: "81Tl" RELATED [IUPAC:] synonym: "[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "talio" RELATED [ChEBI:] synonym: "thallium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7440-28-0 "CAS Registry Number" xref: Gmelin:16308 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-28-0 "CAS Registry Number" xref: WebElements:Tl "WebElements" is_a: CHEBI:33317 ! boron group element atom [Term] id: CHEBI:30441 name: germanium atom def: "A carbon group element atom that has formula Ge." [] synonym: "32Ge" RELATED [IUPAC:] synonym: "[Ge]" RELATED SMILES [ChEBI:] synonym: "Ge" RELATED [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "germanio" RELATED [ChEBI:] synonym: "germanium" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium" RELATED [ChEBI:] synonym: "InChI=1/Ge" RELATED InChI [ChEBI:] synonym: "InChIKey=GNPVGFCGXDBREM-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-56-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-56-4 "CAS Registry Number" xref: WebElements:Ge "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33306 ! carbon group element atom [Term] id: CHEBI:30442 name: thallanyl group synonym: "-TlH2" RELATED [IUPAC:] synonym: "H2Tl" RELATED FORMULA [ChEBI:] synonym: "H2Tl-" RELATED [IUPAC:] synonym: "thallanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30437 ! thallane [Term] id: CHEBI:30443 name: germane def: "A germanium hydride that has formula GeH4." [] synonym: "[H][Ge]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "GeH4" RELATED [IUPAC:] synonym: "GeH4" RELATED FORMULA [ChEBI:] synonym: "germane" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/GeH4/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=QUZPNFFHZPRKJD-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "tetrahydridogermanium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7782-65-2 "CAS Registry Number" xref: Gmelin:587 "Gmelin Registry Number" xref: Gmelin:845011 "Gmelin Registry Number" xref: Gmelin:845012 "Gmelin Registry Number" xref: Gmelin:845013 "Gmelin Registry Number" xref: Gmelin:910814 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-65-2 "CAS Registry Number" is_a: CHEBI:33587 ! germanium hydride is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:30444 name: polane def: "A polonium molecular entity that has formula H2Po." [] synonym: "[H][Po][H]" RELATED SMILES [ChEBI:] synonym: "[PoH2]" RELATED [IUPAC:] synonym: "dihydridopolonium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen polonide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Po" RELATED [IUPAC:] synonym: "H2Po" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Po.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFSDTGZOZPQDCK-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "polane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:169602 "Gmelin Registry Number" xref: Gmelin:25163 "Gmelin Registry Number" is_a: CHEBI:36902 ! chalcogen hydride is_a: CHEBI:36917 ! polonium molecular entity is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:30446 name: dihydridotellurium(.1+) def: "A tellurium hydride that has formula H2Te." [] synonym: "[H][Te+][H]" RELATED SMILES [ChEBI:] synonym: "[TeH2](.+)" RELATED [ChEBI:] synonym: "dihydridotellurium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "H2Te(.+)" RELATED [IUPAC:] synonym: "H2Te+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H2Te/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OENMIUZLVPTFAA-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:396470 "Gmelin Registry Number" xref: NIST Chemistry WebBook:59403-97-3 "CAS Registry Number" is_a: CHEBI:36649 ! tellurium hydride is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:30447 name: tellaniumyl group synonym: "-TeH2(+)" RELATED [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30482 ! telluronium [Term] id: CHEBI:30448 name: dihydridotellurate(.1-) def: "A tellurium hydride that has formula H2Te." [] synonym: "[H][Te-][H]" RELATED SMILES [ChEBI:] synonym: "[TeH2](.-)" RELATED [ChEBI:] synonym: "dihydridotellurate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "H2Te(.-)" RELATED [IUPAC:] synonym: "InChI=1/H2Te/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPUSQHHCBJGNFH-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tellanuidyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36649 ! tellurium hydride is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:30449 name: validamine synonym: "(1R,2S,3S,4S)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol" RELATED [IUPAC:] synonym: "1-Amino-1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol" RELATED [ChemIDplus:] synonym: "1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO4/c1-13-3-4-2-5(9)7(11)8(12)6(4)10/h4-8,10-12H,2-3,9H2,1H3/t4-,5+,6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCWFZBZMZQPEIZ-OMKQZNDVBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2205586 "Beilstein Registry Number" xref: ChemIDplus:32780-32-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:27372 ! 1D-chiro-inositol [Term] id: CHEBI:30450 name: hexahydroxidostannide(2-) def: "A tin coordination entity that has formula H6O6Sn." [] synonym: "[Sn(OH)6](2-)" RELATED [MolBase:] synonym: "H6O6Sn" RELATED FORMULA [ChEBI:] synonym: "hexahydroxidostannide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydroxidostannide(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6H2O.Sn/h6*1H2;/q;;;;;;+4/p-6/f6HO.Sn/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XIRCWAFSVWJESD-LGWRHIJSCB" RELATED InChIKey [ChEBI:] synonym: "O[Sn--](O)(O)(O)(O)O" RELATED SMILES [ChEBI:] xref: Gmelin:184830 "Gmelin Registry Number" xref: MolBase:892 "MolBase" is_a: CHEBI:50535 ! tin coordination entity [Term] id: CHEBI:30451 name: hexachloridostannide(2-) def: "A tin coordination entity that has formula Cl6Sn." [] synonym: "[SnCl6](2-)" RELATED [MolBase:] synonym: "Cl6Sn" RELATED FORMULA [ChEBI:] synonym: "Cl[Sn--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "hexachloridostannide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridostannide(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6ClH.Sn/h6*1H;/q;;;;;;+4/p-6/f6Cl.Sn/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ILYVYUKEIDBOHX-FMFPSNQRCK" RELATED InChIKey [ChEBI:] xref: Gmelin:26790 "Gmelin Registry Number" xref: MolBase:836 "MolBase" is_a: CHEBI:50535 ! tin coordination entity [Term] id: CHEBI:30452 name: tellurium atom def: "A chalcogen that has formula Te." [] synonym: "52Te" RELATED [IUPAC:] synonym: "[Te]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Te" RELATED InChI [ChEBI:] synonym: "InChIKey=PORWMNRCUJJQNO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Te" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "Tellur" RELATED [ChEBI:] synonym: "tellure" RELATED [ChEBI:] synonym: "tellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium" RELATED [ChEBI:] synonym: "teluro" RELATED [ChEBI:] xref: ChemIDplus:13494-80-9 "CAS Registry Number" xref: Gmelin:16309 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13494-80-9 "CAS Registry Number" xref: WebElements:Te "WebElements" is_a: CHEBI:33303 ! chalcogen [Term] id: CHEBI:30453 name: telluride(2-) def: "An elemental tellurium that has formula Te." [] synonym: "[Te--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Te/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSOKHXFFCGXDJZ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "Te(2-)" RELATED [IUPAC:] synonym: "tellanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "telluride" RELATED [IUPAC:] synonym: "telluride(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:6498 "Gmelin Registry Number" is_a: CHEBI:36660 ! elemental tellurium [Term] id: CHEBI:30454 name: telluride(.1-) def: "An elemental tellurium that has formula Te." [] synonym: "[Te-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Te/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPAKJCZNXLKDNP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "Te(.-)" RELATED [IUPAC:] synonym: "tellanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "telluride(.1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36660 ! elemental tellurium is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:30455 name: tellanediyl group synonym: ">Te" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "tellanediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:49907 ! tellane [Term] id: CHEBI:30456 name: tellanylidene group synonym: "=Te" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "tellanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "telluroxo" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:49907 ! tellane [Term] id: CHEBI:30457 name: tellanyl def: "A tellurium hydride that has formula HTe." [] synonym: "(TeH)(.)" RELATED [ChEBI:] synonym: "[Te][H]" RELATED SMILES [ChEBI:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "HTe(.)" RELATED [IUPAC:] synonym: "hydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HTe/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXBBBXKJACONU-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium monohydride" RELATED [NIST Chemistry WebBook:] xref: Gmelin:122588 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13940-36-8 "CAS Registry Number" is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:30458 name: tellanyl group synonym: "-TeH" RELATED [IUPAC:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:49907 ! tellane [Term] id: CHEBI:30459 name: tellanylium def: "A tellurium hydride that has formula HTe." [] synonym: "[Te+][H]" RELATED SMILES [ChEBI:] synonym: "[TeH](+)" RELATED [ChEBI:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "HTe(+)" RELATED [IUPAC:] synonym: "hydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HTe/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJGCOINDZWXYSL-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "tellanylium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1485440 "Gmelin Registry Number" is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:30460 name: tellanide def: "A tellurium hydride that has formula HTe." [] synonym: "[Te-][H]" RELATED SMILES [ChEBI:] synonym: "[TeH](-)" RELATED [ChEBI:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "HTe(-)" RELATED [IUPAC:] synonym: "hydrogen(tellanide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2Te/h1H2/p-1/fHTe/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLHPSMQDDEFRU-CPMYRGEBCP" RELATED InChIKey [ChEBI:] synonym: "tellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tellurium hydride anion" RELATED [NIST Chemistry WebBook:] xref: Gmelin:1407875 "Gmelin Registry Number" is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:30461 name: orthotelluric acid def: "A tellurium oxoacid that has formula H6O6Te." [] synonym: "[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[Te(OH)6]" RELATED [IUPAC:] synonym: "H6O6Te" RELATED FORMULA [ChEBI:] synonym: "H6TeO6" RELATED [IUPAC:] synonym: "hexahydroxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "orthotelluric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Orthotellursaeure" RELATED [ChEBI:] synonym: "telluric(VI) acid" RELATED [ChemIDplus:] synonym: "tellurium hydroxide" RELATED [ChemIDplus:] xref: ChemIDplus:7803-68-1 "CAS Registry Number" xref: Gmelin:240160 "Gmelin Registry Number" xref: Gmelin:240161 "Gmelin Registry Number" xref: Gmelin:2619 "Gmelin Registry Number" xref: MolBase:1641 "MolBase" is_a: CHEBI:33519 ! tellurium oxoacid relationship: is_conjugate_acid_of CHEBI:36293 ! orthotellurate(1-) [Term] id: CHEBI:30462 name: orthotellurate(6-) def: "An orthotellurate ion that has formula O6Te." [] synonym: "[O-][Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "[TeO6](6-)" RELATED [IUPAC:] synonym: "hexaoxidotellurate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxotellurate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6/fO6Te/h1-6h/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-JNHMTZGHCG" RELATED InChIKey [ChEBI:] synonym: "O6Te" RELATED FORMULA [ChEBI:] synonym: "orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "TeO6(6-)" RELATED [IUPAC:] xref: Gmelin:260417 "Gmelin Registry Number" is_a: CHEBI:36289 ! orthotellurate ion relationship: is_conjugate_base_of CHEBI:36288 ! orthotellurate(5-) [Term] id: CHEBI:30463 name: telluric acid def: "A tellurium oxoacid that has formula H2O4Te." [] synonym: "[H]O[Te](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[TeO2(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Te" RELATED FORMULA [ChEBI:] synonym: "H2TeO4" RELATED [IUPAC:] synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHGGEBRKUWZHEK-KRMADWITCK" RELATED InChIKey [ChEBI:] synonym: "telluric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tellursaeure" RELATED [ChEBI:] xref: Gmelin:130511 "Gmelin Registry Number" is_a: CHEBI:33519 ! tellurium oxoacid relationship: is_conjugate_acid_of CHEBI:36287 ! hydrogentellurate [Term] id: CHEBI:30464 name: tellurate def: "A tellurium oxoanion that has formula O4Te." [] synonym: "[O-][Te]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[TeO4](2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4Te/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHGGEBRKUWZHEK-FCFZYSEMCM" RELATED InChIKey [ChEBI:] synonym: "O4Te" RELATED FORMULA [ChEBI:] synonym: "tellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "TeO4(2-)" RELATED [IUPAC:] synonym: "tetraoxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:100877 "Gmelin Registry Number" is_a: CHEBI:33520 ! tellurium oxoanion relationship: is_conjugate_base_of CHEBI:36287 ! hydrogentellurate [Term] id: CHEBI:30465 name: tellurous acid def: "A tellurium oxoacid that has formula H2O3Te." [] synonym: "[H]O[Te](=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[TeO(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3Te" RELATED FORMULA [ChEBI:] synonym: "H2TeO3" RELATED [IUPAC:] synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=SITVSCPRJNYAGV-KRMADWITCZ" RELATED InChIKey [ChEBI:] synonym: "tellurige Saeure" RELATED [ChEBI:] synonym: "tellurous acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:25627 "Gmelin Registry Number" is_a: CHEBI:33519 ! tellurium oxoacid relationship: is_conjugate_acid_of CHEBI:33522 ! hydrogentellurite [Term] id: CHEBI:30466 name: telluronic acid def: "A tellurium oxoacid that has formula H2O3Te." [] synonym: "[H]O[Te]([H])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[TeHO2(OH)]" RELATED [IUPAC:] synonym: "H2O3Te" RELATED FORMULA [ChEBI:] synonym: "HTeHO3" RELATED [IUPAC:] synonym: "hydridohydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3Te/c1-4(2)3/h4H,(H,1,2,3)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTIASHZBHWDSH-OKIMJQNECE" RELATED InChIKey [ChEBI:] synonym: "telluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Telluronsaeure" RELATED [ChEBI:] is_a: CHEBI:33519 ! tellurium oxoacid [Term] id: CHEBI:30467 name: tellurinic acid def: "A tellurium oxoacid that has formula H2O2Te." [] synonym: "[H]O[Te]([H])=O" RELATED SMILES [ChEBI:] synonym: "[TeHO(OH)]" RELATED [IUPAC:] synonym: "H2O2Te" RELATED FORMULA [ChEBI:] synonym: "HTeHO2" RELATED [IUPAC:] synonym: "hydridohydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2Te/c1-3-2/h3H,(H,1,2)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPRQZTSLFHADSS-OKIMJQNECH" RELATED InChIKey [ChEBI:] synonym: "tellurinic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33519 ! tellurium oxoacid [Term] id: CHEBI:30468 name: tellurium tetrafluoride def: "A tellurium coordination entity that has formula F4Te." [] synonym: "[TeF4]" RELATED [MolBase:] synonym: "F4Te" RELATED FORMULA [ChEBI:] synonym: "F[Te](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4Te/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=CRMPMTUAAUPLIK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "TeF4" RELATED [IUPAC:] synonym: "tellurium tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridotellurium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:25977 "Gmelin Registry Number" xref: MolBase:974 "MolBase" is_a: CHEBI:36651 ! tellurium coordination entity [Term] id: CHEBI:30469 name: tellurium hexafluoride def: "A tellurium coordination entity that has formula F6Te." [] synonym: "[TeF6]" RELATED [MolBase:] synonym: "F6Te" RELATED FORMULA [ChEBI:] synonym: "F[Te](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/F6Te/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=NNCGPRGCYAWTAF-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "TeF6" RELATED [IUPAC:] synonym: "tellurium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-80-4 "CAS Registry Number" xref: Gmelin:2601 "Gmelin Registry Number" xref: MolBase:975 "MolBase" xref: NIST Chemistry WebBook:7783-80-4 "CAS Registry Number" is_a: CHEBI:36651 ! tellurium coordination entity [Term] id: CHEBI:3047 name: benzthiazide def: "7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema." [] synonym: "3-((benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "3-[(benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChEBI:] synonym: "3-benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide" RELATED [DrugBank:] synonym: "6-chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "benzothiazide" RELATED [ChEBI:] synonym: "benzotiazida" RELATED INN [ChemIDplus:] synonym: "Benzthiazide" EXACT [KEGG COMPOUND:] synonym: "benzthiazide" RELATED INN [ChemIDplus:] synonym: "benzthiazidum" RELATED INN [ChemIDplus:] synonym: "C15H14ClN3O4S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)/f/h19H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NDTSRXAMMQDVSW-HWHDIUAICZ" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:722681 "Beilstein Registry Number" xref: ChemIDplus:91-33-8 "CAS Registry Number" xref: DrugBank:DB00562 "DrugBank" xref: KEGG COMPOUND:91-33-8 "CAS Registry Number" xref: KEGG COMPOUND:C07759 "KEGG COMPOUND" xref: KEGG DRUG:D00651 "KEGG DRUG" xref: NIST Chemistry WebBook:91-33-8 "CAS Registry Number" xref: Patent:DE1137740 "Patent" xref: Patent:US3440244 "Patent" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:50265 ! benzothiadiazine relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:30470 name: heptafluorotellurate(1-) def: "A tellurium coordination entity that has formula F7Te." [] synonym: "[TeF7](-)" RELATED [ChEBI:] synonym: "F7Te" RELATED FORMULA [ChEBI:] synonym: "F[Te-](F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "heptafluoridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/F7Te/c1-8(2,3,4,5,6)7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DAYKCVOSVHUNMV-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "TeF7(-)" RELATED [IUPAC:] xref: Gmelin:325559 "Gmelin Registry Number" xref: Gmelin:874063 "Gmelin Registry Number" xref: MolBase:976 "MolBase" is_a: CHEBI:36651 ! tellurium coordination entity [Term] id: CHEBI:30471 name: dichloridodimethyltellurium def: "An organotellurium compound that has formula C2H6Cl2Te." [] synonym: "[TeCl2Me2]" RELATED [MolBase:] synonym: "C2H6Cl2Te" RELATED FORMULA [ChEBI:] synonym: "C[Te](C)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "dichloridodimethyltellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H6Cl2Te/c1-5(2,3)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXWAPSSWSLRONP-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:1731818 "Beilstein Registry Number" xref: ChemIDplus:24383-90-2 "CAS Registry Number" xref: Gmelin:558530 "Gmelin Registry Number" xref: MolBase:801 "MolBase" is_a: CHEBI:36652 ! organotellurium compound [Term] id: CHEBI:30472 name: triphenylstannate(1-) def: "An organotin compound that has formula C18H15Sn." [] synonym: "[SnPh3](-)" RELATED [MolBase:] synonym: "C18H15Sn" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Sn-](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPBGJQBBJOIDLE-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "SnPh3(-)" RELATED [IUPAC:] synonym: "triphenylstannate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:307974 "Gmelin Registry Number" xref: MolBase:805 "MolBase" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:30473 name: triphenylstannanol alt_id: CHEBI:558930 def: "An organotin compound that has formula C18H16OSn." [] synonym: "[Sn(OH)Ph3]" RELATED [MolBase:] synonym: "C18H16OSn" RELATED FORMULA [ChEBI:] synonym: "hydroxytriphenylstannane" RELATED [NIST Chemistry WebBook:] synonym: "hydroxytriphenyltin" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1/f3C6H5.HO.Sn/h;;;1h;/q;;;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BFWMWWXRWVJXSE-HEMOZLSJCM" RELATED InChIKey [ChEBI:] synonym: "O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Sn(OH)Ph3" RELATED [IUPAC:] synonym: "triphenylstannanol" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenyltin hydroxide" RELATED [ChemIDplus:] xref: Beilstein:4139186 "Beilstein Registry Number" xref: ChemIDplus:76-87-9 "CAS Registry Number" xref: Gmelin:7194 "Gmelin Registry Number" xref: MolBase:332 "MolBase" xref: NIST Chemistry WebBook:76-87-9 "CAS Registry Number" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:30474 name: trichlorostannate(1-) def: "A tin coordination entity that has formula Cl3Sn." [] synonym: "[SnCl3](-)" RELATED [ChEBI:] synonym: "Cl3Sn" RELATED FORMULA [ChEBI:] synonym: "Cl[Sn-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Sn/h3*1H;/q;;;+2/p-3/f3Cl.Sn/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HCWFRUHIOMLJCH-YXEQKOCJCU" RELATED InChIKey [ChEBI:] synonym: "SnCl3(-)" RELATED [IUPAC:] synonym: "trichloridostannate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridostannate(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:200474 "Gmelin Registry Number" is_a: CHEBI:50535 ! tin coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30475 name: tin(2+) def: "An elemental tin that has formula Sn." [] synonym: "[Sn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IUTCEZPPWBHGIX-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "Sn(2+)" RELATED [IUPAC:] synonym: "tin(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tin, ion (Sn2+)" RELATED [ChemIDplus:] xref: ChemIDplus:22541-90-8 "CAS Registry Number" xref: Gmelin:6867 "Gmelin Registry Number" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:37767 ! elemental tin [Term] id: CHEBI:30476 name: tin(4+) def: "An elemental tin that has formula Sn." [] synonym: "[Sn+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=SYRHIZPPCHMRIT-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "Sn(4+)" RELATED [IUPAC:] synonym: "tin(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tin, ion (Sn4+)" RELATED [ChemIDplus:] xref: ChemIDplus:22537-50-4 "CAS Registry Number" xref: Gmelin:7616 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:37767 ! elemental tin [Term] id: CHEBI:30477 name: tellurite def: "A tellurium oxoanion that has formula O3Te." [] synonym: "[O-][Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "[TeO3](2-)" RELATED [ChEBI:] synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2/fO3Te/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SITVSCPRJNYAGV-NAGLUXQVCM" RELATED InChIKey [ChEBI:] synonym: "O3Te" RELATED FORMULA [ChEBI:] synonym: "Tellurate (TeO3(2-))" RELATED [ChemIDplus:] synonym: "TeO3(2-)" RELATED [IUPAC:] synonym: "trioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxotellurate(IV)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15852-22-9 "CAS Registry Number" xref: Gmelin:100741 "Gmelin Registry Number" is_a: CHEBI:33520 ! tellurium oxoanion relationship: is_conjugate_base_of CHEBI:33522 ! hydrogentellurite [Term] id: CHEBI:30478 name: trioxidotellurate(.1-) def: "An inorganic radical anion that has formula O3Te." [] synonym: "[O][Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "[TeO3](.-)" RELATED [ChEBI:] synonym: "InChI=1/HO3Te/c1-4(2)3/h(H,1,2)/p-1/fO3Te/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLGMLTLOJNQKTH-JLOQZIBACF" RELATED InChIKey [ChEBI:] synonym: "O3Te" RELATED FORMULA [ChEBI:] synonym: "TeO3(.-)" RELATED [IUPAC:] synonym: "trioxidotellurate(.1-)" EXACT [ChEBI:] is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:30479 name: trihydrogen(1+) def: "An elemental hydrogen that has formula H3." [] synonym: "[H3](+)" RELATED [ChEBI:] synonym: "[H][H+][H]" RELATED SMILES [ChEBI:] synonym: "H3" RELATED FORMULA [ChEBI:] synonym: "H3(+)" RELATED [IUPAC:] synonym: "H3+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H3/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLPJNYQVKBMAN-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "trihydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:249 "Gmelin Registry Number" xref: NIST Chemistry WebBook:28132-48-1 "CAS Registry Number" is_a: CHEBI:33260 ! elemental hydrogen [Term] id: CHEBI:3048 name: benzatropine alt_id: CHEBI:661238 def: "Tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments." [] synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-(diphenylmethoxy)tropane" RELATED [ChEBI:] synonym: "3alpha-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [ChEBI:] synonym: "3endo-benzhydryloxytropane" RELATED [ChEBI:] synonym: "[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "benzatropina" RELATED INN [ChemIDplus:] synonym: "benzatropine" RELATED INN [KEGG DRUG:] synonym: "benzatropinum" RELATED INN [ChemIDplus:] synonym: "benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether" RELATED [NIST Chemistry WebBook:] synonym: "Benztropine" RELATED [KEGG COMPOUND:] synonym: "C21H25NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+" RELATED InChI [ChEBI:] synonym: "InChIKey=GIJXKZJWITVLHI-PMOLBWCYBB" RELATED InChIKey [ChEBI:] synonym: "tropine benzohydryl ether" RELATED [NIST Chemistry WebBook:] xref: Beilstein:90688 "Beilstein Registry Number" xref: ChemIDplus:86-13-5 "CAS Registry Number" xref: DrugBank:DB00245 "DrugBank" xref: KEGG COMPOUND:86-13-5 "CAS Registry Number" xref: KEGG COMPOUND:C06846 "KEGG COMPOUND" xref: KEGG DRUG:D07511 "KEGG DRUG" xref: NIST Chemistry WebBook:86-13-5 "CAS Registry Number" xref: Patent:US2595405 "Patent" is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:50370 ! parasympatholytic [Term] id: CHEBI:30480 name: difluoridohydrogenate(1-) synonym: "[HF2](-)" RELATED [MolBase:] synonym: "difluoridohydrogenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F2H" RELATED FORMULA [ChEBI:] synonym: "FHF(-)" RELATED [IUPAC:] synonym: "FHF-" RELATED [NIST Chemistry WebBook:] synonym: "Fluoride (HF2(1-))" RELATED [ChemIDplus:] synonym: "fluorofluoranuide" RELATED [ChEBI:] synonym: "mu-hydridodifluorate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:18130-74-0 "CAS Registry Number" xref: Gmelin:1013 "Gmelin Registry Number" xref: MolBase:855 "MolBase" xref: NIST Chemistry WebBook:18130-74-0 "CAS Registry Number" is_a: CHEBI:24062 ! fluorine molecular entity [Term] id: CHEBI:30481 name: trihydridotellurium(.) def: "A tellurium hydride that has formula H3Te." [] synonym: "[H][Te]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[TeH3](.)" RELATED [ChEBI:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "H3Te(.)" RELATED [IUPAC:] synonym: "InChI=1/H3Te/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NYZKSQXXYHMOMF-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "lambda(4)-tellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:30482 name: telluronium def: "A tellurium hydride that has formula H3Te." [] synonym: "[H][Te+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[TeH3](+)" RELATED [ChEBI:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "H3Te(+)" RELATED [IUPAC:] synonym: "InChI=1/H2Te/h1H2/p+1/fH3Te/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLHPSMQDDEFRU-WJKJRPQRCJ" RELATED InChIKey [ChEBI:] synonym: "tellanium" EXACT IUPAC_NAME [IUPAC:] synonym: "telluronium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:30483 name: trihydridotellurate(1-) def: "A tellurium hydride that has formula H3Te." [] synonym: "[H][Te-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[TeH3](-)" RELATED [ChEBI:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "H3Te(-)" RELATED [IUPAC:] synonym: "InChI=1/H3Te/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVMUQQFHKKYKEH-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "tellanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:30484 name: trihydridoselenium(.) def: "A selenium hydride that has formula H3Se." [] synonym: "[H][Se]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SeH3](.)" RELATED [ChEBI:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "H3Se(.)" RELATED [IUPAC:] synonym: "InChI=1/H3Se/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRZOLKAWVAVVJM-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "lambda(4)-selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:647229 "Gmelin Registry Number" is_a: CHEBI:36903 ! selenium hydride [Term] id: CHEBI:30485 name: selenonium def: "A selenium hydride that has formula H3Se." [] synonym: "[H][Se+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SeH3](+)" RELATED [ChEBI:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "H3Se(+)" RELATED [IUPAC:] synonym: "InChI=1/H2Se/h1H2/p+1/fH3Se/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPVXKVOXSXTJOY-NJHLRYDDCA" RELATED InChIKey [ChEBI:] synonym: "selanium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenonium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:557990 "Gmelin Registry Number" is_a: CHEBI:36903 ! selenium hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:16503 ! selane [Term] id: CHEBI:30486 name: trihydridoselenate(1-) def: "A selenium hydride that has formula H3Se." [] synonym: "[H][Se-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SeH3](-)" RELATED [ChEBI:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "H3Se(-)" RELATED [IUPAC:] synonym: "InChI=1/H3Se/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAYILYKAWAUVDA-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "selanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36903 ! selenium hydride [Term] id: CHEBI:30487 name: trihydridosulfur(.) def: "A sulfur hydride that has formula H3S." [] synonym: "[H][S]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SH3](.)" RELATED [ChEBI:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "H3S(.)" RELATED [IUPAC:] synonym: "InChI=1/H3S/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPMPBVVOGACAKA-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "lambda(4)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:217215 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride [Term] id: CHEBI:30488 name: sulfonium def: "A sulfonium compound that has formula H3S." [] synonym: "[H][S+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SH3](+)" RELATED [ChEBI:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "H3S(+)" RELATED [IUPAC:] synonym: "H3S+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H2S/h1H2/p+1/fH3S/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWSOTUBLDIXVET-HWAZUMKQCN" RELATED InChIKey [ChEBI:] synonym: "sulfanium" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphonium" RELATED [ChEBI:] synonym: "trihydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:18155-21-0 "CAS Registry Number" xref: Gmelin:307 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18155-21-0 "CAS Registry Number" is_a: CHEBI:26830 ! sulfonium compound is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:16136 ! hydrogen sulfide [Term] id: CHEBI:30489 name: trihydridosulfate(1-) def: "A sulfur hydride that has formula H3S." [] synonym: "[H][S-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SH3](-)" RELATED [ChEBI:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "H3S(-)" RELATED [IUPAC:] synonym: "InChI=1/H3S/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXFIIAJCQFUWKG-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "sulfanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:453999 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride [Term] id: CHEBI:3049 name: benzatropine mesylate def: "The methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments." [] synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulfonate" RELATED [IUPAC:] synonym: "3-diphenylmethoxytropane mesylate" RELATED [ChemIDplus:] synonym: "3-diphenylmethoxytropane methanesulfonate" RELATED [ChemIDplus:] synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane mesylate" RELATED [ChEBI:] synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane methanesulfonate" RELATED [ChEBI:] synonym: "3alpha-(diphenylmethoxy)tropane mesylate" RELATED [ChEBI:] synonym: "3alpha-(diphenylmethoxy)tropane methanesulfonate" RELATED [ChEBI:] synonym: "3endo-benzhydryloxytropane mesylate" RELATED [ChEBI:] synonym: "3endo-benzhydryloxytropane methanesulphonate" RELATED [ChEBI:] synonym: "benzatropine methanesulfonate" RELATED [ChemIDplus:] synonym: "benztropine mesilate" RELATED [KEGG DRUG:] synonym: "benztropine mesylate" RELATED [KEGG DRUG:] synonym: "benztropine methanesulfonate" RELATED [ChEBI:] synonym: "C22H29NO4S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)[NH+]2C)OC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;/fC21H26NO.CH3O3S/h22H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPFJLLXFNPCTDW-LGGDFHNFDT" RELATED InChIKey [ChEBI:] synonym: "tropine benzohydryl ether mesylate" RELATED [ChEBI:] synonym: "tropine benzohydryl ether methanesulphonate" RELATED [ChEBI:] xref: Beilstein:3826475 "Beilstein Registry Number" xref: ChemIDplus:132-17-2 "CAS Registry Number" xref: DrugBank:DB00245 "DrugBank" xref: KEGG DRUG:132-17-2 "CAS Registry Number" xref: KEGG DRUG:D00778 "KEGG DRUG" xref: Patent:US2595405 "Patent" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:3048 ! benzatropine relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:50370 ! parasympatholytic [Term] id: CHEBI:30490 name: tetrahydridooxygen(2+) def: "An oxygen hydride that has formula H4O." [] synonym: "[H][O++]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[OH4](2+)" RELATED [ChEBI:] synonym: "H4O" RELATED FORMULA [ChEBI:] synonym: "H4O(2+)" RELATED [IUPAC:] synonym: "InChI=1/H4O/h1H4/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IZZABXNMZJTEGG-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "oxidanediium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridooxygen(2+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:146 "Gmelin Registry Number" is_a: CHEBI:33693 ! oxygen hydride [Term] id: CHEBI:30492 name: dioxidaniumyl def: "An inorganic radical cation that has formula H2O2." [] synonym: "[HOOH](.+)" RELATED [ChEBI:] synonym: "bis(hydridooxygen)(O--O)(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2" RELATED FORMULA [ChEBI:] synonym: "HOOH(.+)" RELATED [IUPAC:] synonym: "HOOH+" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H2O2/c1-2/h1-2H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLOMDXCKVWDSAC-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O[OH+]" RELATED SMILES [ChEBI:] xref: Gmelin:1244811 "Gmelin Registry Number" xref: Gmelin:1244812 "Gmelin Registry Number" xref: Gmelin:873352 "Gmelin Registry Number" xref: NIST Chemistry WebBook:60593-56-8 "CAS Registry Number" is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:30493 name: trioxidanediyl group synonym: "-OOO-" RELATED [IUPAC:] synonym: "O3" RELATED FORMULA [ChEBI:] synonym: "trioxidanediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:46736 ! trioxidane [Term] id: CHEBI:30494 name: oxygen difluoride def: "An oxygen halide that has formula F2O." [] synonym: "[OF2]" RELATED [IUPAC:] synonym: "difluoridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "Difluorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "F2O" RELATED FORMULA [ChEBI:] synonym: "Fluorine monoxide" RELATED [ChemIDplus:] synonym: "FOF" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2O/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UJMWVICAENGCRF-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "OF2" RELATED [IUPAC:] synonym: "oxygen difluoride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-41-7 "CAS Registry Number" xref: Gmelin:1054 "Gmelin Registry Number" xref: MolBase:972 "MolBase" xref: NIST Chemistry WebBook:7783-41-7 "CAS Registry Number" is_a: CHEBI:50081 ! oxygen halide [Term] id: CHEBI:30495 name: sulfur tetrafluoride def: "A sulfur coordination entity that has formula F4S." [] synonym: "[SF4]" RELATED [MolBase:] synonym: "F4S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4S/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=QHMQWEPBXSHHLH-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "SF4" RELATED [IUPAC:] synonym: "sulfur tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridosulfur" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-60-0 "CAS Registry Number" xref: Gmelin:2072 "Gmelin Registry Number" xref: MolBase:970 "MolBase" xref: NIST Chemistry WebBook:7783-60-0 "CAS Registry Number" is_a: CHEBI:50094 ! sulfur coordination entity [Term] id: CHEBI:30496 name: sulfur hexafluoride def: "A sulfur coordination entity that has formula F6S." [] synonym: "[SF6]" RELATED [MolBase:] synonym: "F6S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/F6S/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=SFZCNBIFKDRMGX-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "SF6" RELATED [IUPAC:] synonym: "sulfur hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2551-62-4 "CAS Registry Number" xref: Gmelin:2752 "Gmelin Registry Number" xref: MolBase:971 "MolBase" xref: NIST Chemistry WebBook:2551-62-4 "CAS Registry Number" is_a: CHEBI:50094 ! sulfur coordination entity [Term] id: CHEBI:30497 name: tetrafluoroberyllate(2-) def: "A beryllium coordination entity that has formula BeF4." [] synonym: "[BeF4](2-)" RELATED [ChEBI:] synonym: "BeF4" RELATED FORMULA [ChEBI:] synonym: "BeF4(2-)" RELATED [IUPAC:] synonym: "BERYLLIUM TETRAFLUORIDE ION" RELATED [PDBeChem:] synonym: "F[Be--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.4FH/h;4*1H/q+2;;;;/p-4/fBe.4F/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUMYFIKVCFICLB-FANPETHLCI" RELATED InChIKey [ChEBI:] synonym: "tetrafluoridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroberyllate(2-)" EXACT [IUPAC:] xref: Gmelin:2035 "Gmelin Registry Number" xref: PDBeChem:BF4 "PDBeChem" is_a: CHEBI:33782 ! beryllium coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30498 name: trifluoroberyllate(1-) def: "A beryllium coordination entity that has formula BeF3." [] synonym: "[BeF3](-)" RELATED [ChEBI:] synonym: "BeF3" RELATED FORMULA [ChEBI:] synonym: "BeF3(-)" RELATED [IUPAC:] synonym: "BERYLLIUM TRIFLUORIDE ION" RELATED [PDBeChem:] synonym: "F[Be-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.3FH/h;3*1H/q+2;;;/p-3/fBe.3F/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGIAHMCCNXDTIE-RHAIFZGFCZ" RELATED InChIKey [ChEBI:] synonym: "trifluoridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroberyllate(1-)" EXACT [IUPAC:] xref: ChemIDplus:19181-26-1 "CAS Registry Number" xref: Gmelin:1520 "Gmelin Registry Number" xref: PDBeChem:BEF "PDBeChem" is_a: CHEBI:33782 ! beryllium coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30499 name: tetrahydroxoberyllate(2-) def: "A beryllium coordination entity that has formula BeH4O4." [] synonym: "[Be(OH)4](2-)" RELATED [MolBase:] synonym: "Be(OH)4(2-)" RELATED [IUPAC:] synonym: "BeH4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Be.4H2O/h;4*1H2/q+2;;;;/p-4/fBe.4HO/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKGHYAOTUDQKTH-YBXCIPRVCX" RELATED InChIKey [ChEBI:] synonym: "O[Be--](O)(O)O" RELATED SMILES [ChEBI:] synonym: "tetrahydroxidoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:323726 "Gmelin Registry Number" xref: MolBase:806 "MolBase" is_a: CHEBI:33782 ! beryllium coordination entity [Term] id: CHEBI:30500 name: tetraaquaberyllium(2+) def: "A beryllium coordination entity that has formula H8BeO4." [] synonym: "[Be(OH2)4](2+)" RELATED [MolBase:] synonym: "[H][O]([H])[Be++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "H8BeO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Be.4H2O/h;4*1H2/q+2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UKGHYAOTUDQKTH-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "tetraaquaberyllium(2+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:25942 "Gmelin Registry Number" xref: MolBase:9 "MolBase" is_a: CHEBI:33782 ! beryllium coordination entity [Term] id: CHEBI:30501 name: beryllium atom def: "Chemical element with relative atomic number 4." [] synonym: "4Be" RELATED [IUPAC:] synonym: "[Be]" RELATED SMILES [ChEBI:] synonym: "Be" RELATED [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "berilio" RELATED [ChEBI:] synonym: "beryllium" RELATED [ChEBI:] synonym: "Beryllium" RELATED [ChEBI:] synonym: "beryllium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be" RELATED InChI [ChEBI:] synonym: "InChIKey=ATBAMAFKBVZNFJ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-41-7 "CAS Registry Number" xref: CiteXplore:11897645 "PubMed citation" xref: CiteXplore:16951350 "PubMed citation" xref: CiteXplore:18250483 "PubMed citation" xref: CiteXplore:18768897 "PubMed citation" xref: Gmelin:16265 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-41-7 "CAS Registry Number" xref: WebElements:Be "WebElements" is_a: CHEBI:22313 ! alkaline earth metal atom [Term] id: CHEBI:30502 name: beryllium(2+) def: "A beryllium cation that has formula Be." [] synonym: "[Be++]" RELATED SMILES [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "Be(2+)" RELATED [IUPAC:] synonym: "beryllium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWOSZCQLSAMRQW-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22537-20-8 "CAS Registry Number" xref: Gmelin:6849 "Gmelin Registry Number" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:39132 ! beryllium cation [Term] id: CHEBI:30503 name: beryllium(1+) def: "A beryllium cation that has formula Be." [] synonym: "[Be+]" RELATED SMILES [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "Be(+)" RELATED [IUPAC:] synonym: "beryllium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSZJGTOCGOQRRE-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14701-08-7 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:39132 ! beryllium cation [Term] id: CHEBI:30504 name: hydridoberyllium def: "A beryllium hydride that has formula BeH." [] synonym: "[Be][H]" RELATED SMILES [ChEBI:] synonym: "[BeH]" RELATED [IUPAC:] synonym: "BeH" RELATED [IUPAC:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:] synonym: "beryllium monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoberyllium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be.H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYBCUKQQDUJLQN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Gmelin:141164 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13597-97-2 "CAS Registry Number" is_a: CHEBI:33790 ! beryllium hydride [Term] id: CHEBI:30505 name: hydridoberyllium(1+) def: "A beryllium hydride that has formula BeH." [] synonym: "[Be+][H]" RELATED SMILES [ChEBI:] synonym: "[BeH](+)" RELATED [ChEBI:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "BeH(+)" RELATED [IUPAC:] synonym: "Beryllium hydride cation" RELATED [NIST Chemistry WebBook:] synonym: "hydridoberyllium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be.H/q+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMHJNSGNHYXBAE-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Gmelin:277460 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19511-83-2 "CAS Registry Number" is_a: CHEBI:33790 ! beryllium hydride [Term] id: CHEBI:30506 name: hydridoberyllate(1-) def: "A beryllium hydride that has formula BeH." [] synonym: "[Be-][H]" RELATED SMILES [ChEBI:] synonym: "[BeH](-)" RELATED [ChEBI:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "BeH(-)" RELATED [IUPAC:] synonym: "Beryllium hydride anion" RELATED [NIST Chemistry WebBook:] synonym: "hydridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be.H/q-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=XYJSQJZDMXOLES-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Gmelin:404298 "Gmelin Registry Number" is_a: CHEBI:33790 ! beryllium hydride [Term] id: CHEBI:30507 name: trifluoridonitridosulfur def: "A sulfur coordination entity that has formula F3NS." [] synonym: "[SF3N]" RELATED [MolBase:] synonym: "F3NS" RELATED FORMULA [ChEBI:] synonym: "F3S#N" RELATED [ChEBI:] synonym: "FS(F)(F)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/F3NS/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=UQUPGRNSXINWBS-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "N#SF3" RELATED [ChEBI:] synonym: "Thiazyl trifluoride" RELATED [NIST Chemistry WebBook:] synonym: "trifluoridonitridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoro(nitrilo)-lambda(6)-sulfane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:49458 "Gmelin Registry Number" xref: MolBase:944 "MolBase" xref: NIST Chemistry WebBook:15930-75-3 "CAS Registry Number" is_a: CHEBI:50094 ! sulfur coordination entity [Term] id: CHEBI:30508 name: hexacarbonylmolybdenum def: "A metal carbonyl that has formula C6MoO6." [] synonym: "[Mo(CO)6]" RELATED [MolBase:] synonym: "[O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "C6MoO6" RELATED FORMULA [ChEBI:] synonym: "hexacarbonylmolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylmolybdenum(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6CO.Mo/c6*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=KMKBZNSIJQWHJA-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "molybdenum hexacarbonyl" RELATED [NIST Chemistry WebBook:] xref: Gmelin:3798 "Gmelin Registry Number" xref: Gmelin:562210 "Gmelin Registry Number" xref: MolBase:2 "MolBase" xref: NIST Chemistry WebBook:13939-06-5 "CAS Registry Number" is_a: CHEBI:35202 ! molybdenum coordination entity is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:30511 name: molybdenum(5+) def: "A molybdenum cation that has formula Mo." [] synonym: "[Mo+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=UMOJXGMTIHBUTN-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "Mo(5+)" RELATED [IUPAC:] synonym: "molybdenum(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdenum, ion (Mo5+)" RELATED [ChemIDplus:] xref: ChemIDplus:22541-84-0 "CAS Registry Number" xref: Gmelin:17731 "Gmelin Registry Number" is_a: CHEBI:33422 ! monoatomic pentacation is_a: CHEBI:37239 ! molybdenum cation [Term] id: CHEBI:30512 name: silver atom def: "A copper group element atom that has formula Ag." [] synonym: "47Ag" RELATED [IUPAC:] synonym: "[Ag]" RELATED SMILES [ChEBI:] synonym: "Ag" RELATED [IUPAC:] synonym: "Ag" RELATED FORMULA [ChEBI:] synonym: "argent" RELATED [ChEBI:] synonym: "argentum" RELATED [IUPAC:] synonym: "InChI=1/Ag" RELATED InChI [ChEBI:] synonym: "InChIKey=BQCADISMDOOEFD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "plata" RELATED [ChEBI:] synonym: "Silber" RELATED [ChemIDplus:] synonym: "silver" RELATED [ChEBI:] synonym: "silver" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-22-4 "CAS Registry Number" xref: WebElements:Ag "WebElements" is_a: CHEBI:33366 ! copper group element atom [Term] id: CHEBI:30513 name: antimony atom def: "A pnictogen that has formula Sb." [] synonym: "51Sb" RELATED [IUPAC:] synonym: "[Sb]" RELATED SMILES [ChEBI:] synonym: "antimoine" RELATED [ChEBI:] synonym: "Antimon" RELATED [ChEBI:] synonym: "antimonio" RELATED [ChEBI:] synonym: "antimony" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony" RELATED [ChEBI:] synonym: "InChI=1/Sb" RELATED InChI [ChEBI:] synonym: "InChIKey=WATWJIUSRGPENY-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Sb" RELATED [IUPAC:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "stibium" RELATED [IUPAC:] xref: WebElements:Sb "WebElements" is_a: CHEBI:33300 ! pnictogen [Term] id: CHEBI:30514 name: caesium atom def: "An alkali metal atom that has formula Cs." [] synonym: "55Cs" RELATED [IUPAC:] synonym: "[CsH]" RELATED SMILES [ChEBI:] synonym: "Caesium" RELATED [ChEBI:] synonym: "caesium" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium" RELATED [ChEBI:] synonym: "cesio" RELATED [ChEBI:] synonym: "cesium" RELATED [IUPAC:] synonym: "cesium" RELATED [ChEBI:] synonym: "Cs" RELATED [IUPAC:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cs.H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZAHJQXPLPNTCE-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Zaesium" RELATED [ChEBI:] xref: WebElements:Cs "WebElements" is_a: CHEBI:22314 ! alkali metal atom [Term] id: CHEBI:30516 name: tungsten(5+) def: "A monoatomic pentacation that has formula W." [] synonym: "[W+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=IWIACDUBSJLWEJ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "tungsten(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "W(5+)" RELATED [IUPAC:] is_a: CHEBI:33422 ! monoatomic pentacation [Term] id: CHEBI:30517 name: tungsten(4+) def: "A monoatomic tetracation that has formula W." [] synonym: "[W+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=YFGRPIXHCIXTLM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "tungsten(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "W(4+)" RELATED [IUPAC:] xref: Gmelin:105686 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation [Term] id: CHEBI:30519 name: octafluorotungstate(3-) def: "A tungsten coordination entity that has formula F8W." [] synonym: "[WF8](3-)" RELATED [MolBase:] synonym: "F8W" RELATED FORMULA [ChEBI:] synonym: "F[W-3](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/8FH.W/h8*1H;/q;;;;;;;;+5/p-8/f8F.W/h8*1h;/q8*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=LLGVUVOLLAQSAC-VGQFMBEACK" RELATED InChIKey [ChEBI:] synonym: "octafluoridotungstate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridotungstate(V)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1570989 "Gmelin Registry Number" xref: MolBase:624 "MolBase" is_a: CHEBI:35233 ! tungsten coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30520 name: octafluorotungstate(2-) def: "A tungsten coordination entity that has formula F8W." [] synonym: "[WF8](2-)" RELATED [ChEBI:] synonym: "F8W" RELATED FORMULA [ChEBI:] synonym: "F[W--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/8FH.W/h8*1H;/q;;;;;;;;+6/p-8/f8F.W/h8*1h;/q8*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FBEZHLXMZUBEOH-VGQFMBEACP" RELATED InChIKey [ChEBI:] synonym: "octafluoridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:533557 "Gmelin Registry Number" is_a: CHEBI:35233 ! tungsten coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30521 name: tungsten disulfide def: "A sulfide salt that has formula S2W." [] synonym: "[WS2]" RELATED [MolBase:] synonym: "disulfidotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2S.W" RELATED InChI [ChEBI:] synonym: "InChIKey=ITRNXVSDJBHYNJ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "S2W" RELATED FORMULA [ChEBI:] synonym: "S=[W]=S" RELATED SMILES [ChEBI:] synonym: "tungsten disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten disulphide" RELATED [ChemIDplus:] synonym: "tungsten(IV) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "WS2" RELATED [ChEBI:] xref: ChemIDplus:12138-09-9 "CAS Registry Number" xref: Gmelin:1822635 "Gmelin Registry Number" xref: MolBase:512 "MolBase" is_a: CHEBI:46718 ! sulfide salt [Term] id: CHEBI:30522 name: hexamethyltungsten def: "A tungsten coordination entity that has formula C6H18W." [] synonym: "[WMe6]" RELATED [MolBase:] synonym: "C6H18W" RELATED FORMULA [ChEBI:] synonym: "C[W](C)(C)(C)(C)C" RELATED SMILES [ChEBI:] synonym: "Hexamethyl tungsten" RELATED [NIST Chemistry WebBook:] synonym: "hexamethyltungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6CH3.W/h6*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=XWAZCLPCQDERBK-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Gmelin:505585 "Gmelin Registry Number" xref: MolBase:57 "MolBase" xref: NIST Chemistry WebBook:36133-73-0 "CAS Registry Number" is_a: CHEBI:35233 ! tungsten coordination entity [Term] id: CHEBI:30523 name: octacyanotungstate(3-) def: "A tungsten coordination entity that has formula C8N8W." [] synonym: "[W(CN)8](3-)" RELATED [MolBase:] synonym: "C8N8W" RELATED FORMULA [ChEBI:] synonym: "InChI=1/8CN.W/c8*1-2;/q;;;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BEDRCTQXKWMYAM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N#C[W-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "octacyanidotungstate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidotungstate(V)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:28897 "Gmelin Registry Number" xref: MolBase:449 "MolBase" is_a: CHEBI:35233 ! tungsten coordination entity [Term] id: CHEBI:30524 name: octacyanotungstate(4-) def: "A tungsten coordination entity that has formula C8N8W." [] synonym: "[W(CN)8](4-)" RELATED [MolBase:] synonym: "C8N8W" RELATED FORMULA [ChEBI:] synonym: "InChI=1/8CN.W/c8*1-2;/q;;;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DXWKDNILKAJQNT-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "N#C[W-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "octacyanidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidotungstate(IV)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:144178 "Gmelin Registry Number" xref: MolBase:124 "MolBase" is_a: CHEBI:35233 ! tungsten coordination entity [Term] id: CHEBI:30525 name: lithium nitride def: "A nitride that has formula Li3N." [] synonym: "[Li]N([Li])[Li]" RELATED SMILES [ChEBI:] synonym: "[NLi3]" RELATED [MolBase:] synonym: "InChI=1/3Li.N" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBFBDSKYCUNPW-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Li3N" RELATED [IUPAC:] synonym: "Li3N" RELATED FORMULA [ChEBI:] synonym: "lithium nitride" EXACT IUPAC_NAME [IUPAC:] synonym: "trilithium nitride" RELATED [ChemIDplus:] xref: ChemIDplus:26134-62-3 "CAS Registry Number" xref: Gmelin:1156 "Gmelin Registry Number" xref: MolBase:963 "MolBase" xref: NIST Chemistry WebBook:26134-62-3 "CAS Registry Number" is_a: CHEBI:35478 ! lithium salt is_a: CHEBI:50882 ! nitride [Term] id: CHEBI:30526 name: 1-aminocyclopropanecarboxylate alt_id: CHEBI:11251 alt_id: CHEBI:19026 def: "An alpha-amino-acid anion that has formula C4H6NO2." [] synonym: "1-aminocyclopropane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1/fC4H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAJPWUMXBYXFCZ-IUJFONHQCR" RELATED InChIKey [ChEBI:] synonym: "NC1(CC1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5501203 "Beilstein Registry Number" xref: ChEBI:C01234 "KEGG COMPOUND" xref: ChEBI:c0352 "UM-BBD compID" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:36128 ! cyclopropanecarboxylate relationship: is_conjugate_base_of CHEBI:18053 ! 1-aminocyclopropanecarboxylic acid [Term] id: CHEBI:30527 name: flavin alt_id: CHEBI:24042 alt_id: CHEBI:5073 def: "A derivative of the dimethylisoalloxazine (7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione) skeleton, with a substituent on the 10 position." [] synonym: "C12H9N4O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n([*])c2cc1C" RELATED SMILES [ChEBI:] synonym: "flavin" EXACT [UniProt:] synonym: "Flavin" EXACT [KEGG COMPOUND:] synonym: "flavins" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00176 "KEGG COMPOUND" is_a: CHEBI:38925 ! benzopteridine relationship: has_functional_parent CHEBI:37323 ! 7,8-dimethylisoalloxazine [Term] id: CHEBI:30528 name: vanadium oxoanion alt_id: CHEBI:27272 alt_id: CHEBI:35167 alt_id: CHEBI:9929 synonym: "Vanadate" RELATED [KEGG COMPOUND:] synonym: "vanadium oxoanion" EXACT [ChEBI:] synonym: "vanadium oxoanions" RELATED [ChEBI:] xref: KEGG COMPOUND:C00754 "KEGG COMPOUND" is_a: CHEBI:35166 ! vanadium coordination entity is_a: CHEBI:35405 ! transition element oxoanion [Term] id: CHEBI:30529 name: nitritocobalamin def: "A cobalamin that has formula C62H88CoN14O16P." [] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])[N-]4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co+3]457([O-]N=O)[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C62H88CoN14O16P" RELATED FORMULA [ChEBI:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-nitritocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C62H90N13O14P.Co.HNO2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;2-1-3/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;(H,2,3)/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.Co.NO2/h69H,63-68H2;;/q-2;m;-1/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=UUWYBLVKLIHDAU-KDNIGOADDD" RELATED InChIKey [ChEBI:] synonym: "nitritocobalamin" EXACT [CBN:] synonym: "vitamin B-12c" RELATED [CBN:] synonym: "Vitamin B12c" RELATED [ChemIDplus:] xref: ChemIDplus:20623-13-6 "CAS Registry Number" is_a: CHEBI:23334 ! cobalamins [Term] id: CHEBI:30530 name: arsenic pentafluoride def: "A pnictogen halide that has formula AsF5." [] synonym: "[AsF5]" RELATED [MolBase:] synonym: "arsenic pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AsF5" RELATED [IUPAC:] synonym: "AsF5" RELATED FORMULA [ChEBI:] synonym: "F[As](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsF5/c2-1(3,4,5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=YBGKQGSCGDNZIB-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "pentafluoridoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoro-lambda(5)-arsane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7784-36-3 "CAS Registry Number" xref: Gmelin:130660 "Gmelin Registry Number" xref: Gmelin:2496 "Gmelin Registry Number" xref: MolBase:482 "MolBase" xref: NIST Chemistry WebBook:7784-36-3 "CAS Registry Number" is_a: CHEBI:37380 ! pnictogen halide [Term] id: CHEBI:30531 name: pimelic acid alt_id: CHEBI:20709 alt_id: CHEBI:24517 alt_id: CHEBI:44980 def: "A dicarboxylic acid that has formula C7H12O4." [] synonym: "1,5-pentanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "6-carboxyhexanoic acid" RELATED [ChEBI:] synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Heptanedioic acid" RELATED [KEGG COMPOUND:] synonym: "heptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVNTCWHIRURA-PSPNOWEWCY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Pimelate" RELATED [KEGG COMPOUND:] synonym: "Pimelic acid" EXACT [KEGG COMPOUND:] synonym: "pimelic acid" EXACT [UniProt:] synonym: "PIMELIC ACID" EXACT [PDBeChem:] xref: Beilstein:1210024 "Beilstein Registry Number" xref: ChemIDplus:111-16-0 "CAS Registry Number" xref: Gmelin:261058 "Gmelin Registry Number" xref: KEGG COMPOUND:111-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C02656 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170051 "LIPID MAPS instance" xref: PDBeChem:PML "PDBeChem" is_a: CHEBI:35692 ! dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:17774 ! pimelate(1-) [Term] id: CHEBI:30532 name: hexafluoroargentate(3-) def: "A silver coordination entity that has formula AgF6." [] synonym: "[AgF6](3-)" RELATED [MolBase:] synonym: "AgF6" RELATED FORMULA [ChEBI:] synonym: "F[Ag-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridoargentate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ag.6FH/h;6*1H/q+3;;;;;;/p-6/fAg.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGHLIMFSLXEXOG-CVEKEXEBCB" RELATED InChIKey [ChEBI:] xref: Gmelin:324949 "Gmelin Registry Number" xref: MolBase:395 "MolBase" is_a: CHEBI:33967 ! silver coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:30533 name: tribromoargentate(2-) def: "A perbromometallate anion that has formula AgBr3." [] synonym: "[AgBr3](2-)" RELATED [MolBase:] synonym: "AgBr3" RELATED FORMULA [ChEBI:] synonym: "AgBr3(2-)" RELATED [IUPAC:] synonym: "Br[Ag--](Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.3BrH/h;3*1H/q+1;;;/p-3/fAg.3Br/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SERILNMZFUWYLC-KSFUFFDFCU" RELATED InChIKey [ChEBI:] synonym: "tribromidoargentate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tribromidoargentate(I)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:164286 "Gmelin Registry Number" xref: MolBase:918 "MolBase" is_a: CHEBI:33967 ! silver coordination entity is_a: CHEBI:51524 ! perbromometallate anion [Term] id: CHEBI:30534 name: tetrakis(thiocyanato)argentate(3-) def: "A silver coordination entity that has formula AgC4N4S4." [] synonym: "[Ag(SCN)4](3-)" RELATED [MolBase:] synonym: "AgC4N4S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CHNS.Ag/c4*2-1-3;/h4*3H;/q;;;;+1/p-4/f4CNS.Ag/h4*3h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VHAXUKQHNTVWTR-SLLJCYKTCW" RELATED InChIKey [ChEBI:] synonym: "N#CS[Ag-3](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "tetrakis(thiocyanato)argentate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato-kappaS)argentate(3-)" EXACT IUPAC_NAME [IUPAC:] xref: MolBase:344 "MolBase" is_a: CHEBI:33967 ! silver coordination entity [Term] id: CHEBI:30535 name: stannylium def: "A tin hydride that has formula H3Sn." [] synonym: "[H][Sn+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SnH3](+)" RELATED [ChEBI:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sn.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HXAPPPZXAZOTSW-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "SnH3(+)" RELATED [IUPAC:] synonym: "stannylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotin(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:184291 "Gmelin Registry Number" is_a: CHEBI:37183 ! tin hydride [Term] id: CHEBI:30536 name: stannanide def: "A tin hydride that has formula H3Sn." [] synonym: "[H][Sn-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SnH3](-)" RELATED [ChEBI:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sn.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HHPSTOYAQZOFMO-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "SnH3(-)" RELATED [IUPAC:] synonym: "stannanide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridostannate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:184290 "Gmelin Registry Number" is_a: CHEBI:37183 ! tin hydride [Term] id: CHEBI:30537 name: triphenylstannane def: "An organotin compound that has formula C18H16Sn." [] synonym: "[H][Sn](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "[SnHPh3]" RELATED [ChEBI:] synonym: "C18H16Sn" RELATED FORMULA [ChEBI:] synonym: "hydridotriphenyltin" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=NFHRNKANAAGQOH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "SnHPh3" RELATED [IUPAC:] synonym: "triphenylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenyltin" RELATED [ChemIDplus:] synonym: "triphenyltin hydride" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3544353 "Beilstein Registry Number" xref: ChemIDplus:892-20-6 "CAS Registry Number" xref: Gmelin:6741 "Gmelin Registry Number" xref: NIST Chemistry WebBook:892-20-6 "CAS Registry Number" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:30538 name: dimethylstannane def: "An organotin compound that has formula C2H8Sn." [] synonym: "[H][Sn]([H])(C)C" RELATED SMILES [ChEBI:] synonym: "[SnH2Me2]" RELATED [ChEBI:] synonym: "C2H8Sn" RELATED FORMULA [ChEBI:] synonym: "dimethylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyltin dihydride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/2CH3.Sn.2H/h2*1H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=QXDJFNYEWKDJJA-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "SnH2Me2" RELATED [IUPAC:] xref: Beilstein:4122992 "Beilstein Registry Number" xref: ChemIDplus:2067-76-7 "CAS Registry Number" xref: Gmelin:141435 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2067-76-7 "CAS Registry Number" is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:30539 name: dimethyltin def: "An organotin compound that has formula C2H6Sn." [] synonym: "[SnMe2]" RELATED [ChEBI:] synonym: "C2H6Sn" RELATED FORMULA [ChEBI:] synonym: "C[Sn]C" RELATED SMILES [ChEBI:] synonym: "dimethyl-lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylstannylene" RELATED [ChemIDplus:] synonym: "dimethyltin" EXACT [ChemIDplus:] synonym: "dimethyltin(II)" RELATED [IUPAC:] synonym: "InChI=1/2CH3.Sn/h2*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=PWEVMPIIOJUPRI-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "SnMe2" RELATED [IUPAC:] xref: Beilstein:3925118 "Beilstein Registry Number" xref: Beilstein:4122991 "Beilstein Registry Number" xref: ChemIDplus:23120-99-2 "CAS Registry Number" xref: Gmelin:25416 "Gmelin Registry Number" xref: NIST Chemistry WebBook:23120-99-2 "CAS Registry Number" is_a: CHEBI:25717 ! organotin compound relationship: has_parent_hydride CHEBI:37182 ! dihydridotin [Term] id: CHEBI:30540 name: stannyl group synonym: "-SnH3" RELATED [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "stannyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30419 ! stannane [Term] id: CHEBI:30541 name: silyl group synonym: "-SiH3" RELATED [IUPAC:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "silyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29389 ! silane [Term] id: CHEBI:30542 name: germyl group synonym: "-GeH3" RELATED [IUPAC:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "germyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Ge-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30443 ! germane [Term] id: CHEBI:30543 name: plumbyl group synonym: "-PbH3" RELATED [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30181 ! plumbane [Term] id: CHEBI:30544 name: germanetriyl group synonym: "-GeH<" RELATED [IUPAC:] synonym: ">GeH-" RELATED [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] synonym: "germanetriyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30443 ! germane [Term] id: CHEBI:30545 name: germanylylidene group synonym: "=GeH-" RELATED [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] synonym: "germanylylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30443 ! germane [Term] id: CHEBI:30546 name: germylidyne group synonym: "#GeH" RELATED [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] synonym: "germylidyne" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30443 ! germane [Term] id: CHEBI:30547 name: germanetetrayl group synonym: ">Ge<" RELATED [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "germanetetrayl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:30443 ! germane [Term] id: CHEBI:30548 name: germanediylidene group synonym: "=Ge=" RELATED [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "germanediylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30443 ! germane [Term] id: CHEBI:30549 name: germanium(2+) def: "A monoatomic dication that has formula Ge." [] synonym: "[Ge++]" RELATED SMILES [ChEBI:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "Ge(2+)" RELATED [IUPAC:] synonym: "germanium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ge/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMJFOQOIQKIVNJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Gmelin:30724 "Gmelin Registry Number" is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:30550 name: germanium(4+) def: "A monoatomic tetracation that has formula Ge." [] synonym: "[Ge+4]" RELATED SMILES [ChEBI:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "Ge(4+)" RELATED [IUPAC:] synonym: "germanium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ge/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=CULSIAXQVSZNSV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Gmelin:7607 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation [Term] id: CHEBI:30551 name: germylium def: "A germanium hydride that has formula GeH3." [] synonym: "[GeH3](+)" RELATED [ChEBI:] synonym: "[H][Ge+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "GeH3(+)" RELATED [IUPAC:] synonym: "GeH3+" RELATED [NIST Chemistry WebBook:] synonym: "germylium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/GeH3/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBLCRKLUGXNPLU-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "trihydridogermanium(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:24877 "Gmelin Registry Number" xref: NIST Chemistry WebBook:33272-98-9 "CAS Registry Number" is_a: CHEBI:33587 ! germanium hydride [Term] id: CHEBI:30552 name: germanide def: "A germanium hydride that has formula GeH3." [] synonym: "[GeH3](-)" RELATED [MolBase:] synonym: "[H][Ge-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "GeH3(-)" RELATED [IUPAC:] synonym: "germanide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/GeH3/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCCCLDWUZODEKG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "trihydridogermanate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:305156 "Gmelin Registry Number" xref: MolBase:907 "MolBase" is_a: CHEBI:33587 ! germanium hydride [Term] id: CHEBI:30553 name: germylidene group synonym: "=GeH2" RELATED [IUPAC:] synonym: "GeH2" RELATED FORMULA [ChEBI:] synonym: "germylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Ge=" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30443 ! germane [Term] id: CHEBI:30554 name: germanediyl group synonym: ">GeH2" RELATED [IUPAC:] synonym: "GeH2" RELATED FORMULA [ChEBI:] synonym: "germanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Ge<" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30443 ! germane [Term] id: CHEBI:30555 name: germyl def: "A germanium hydride that has formula GeH3." [] synonym: "(GeH3)(.)" RELATED [ChEBI:] synonym: "[H][Ge]([H])[H]" RELATED SMILES [ChEBI:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "GeH3(.)" RELATED [IUPAC:] synonym: "germyl" EXACT IUPAC_NAME [IUPAC:] synonym: "germyl radical" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/GeH3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WHYHZFHCWGGCOP-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Gmelin:586 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13765-45-2 "CAS Registry Number" is_a: CHEBI:33587 ! germanium hydride is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:30556 name: germide(4-) def: "A monoatomic tetraanion that has formula Ge." [] synonym: "[Ge-4]" RELATED SMILES [ChEBI:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "Ge(4-)" RELATED [IUPAC:] synonym: "germide" RELATED [IUPAC:] synonym: "germide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ge/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JDUHXLSMNANTJB-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:50086 ! monoatomic tetraanion is_a: CHEBI:50087 ! elemental germanium [Term] id: CHEBI:30558 name: plumbyl def: "A lead hydride that has formula H3Pb." [] synonym: "(PbH3)(.)" RELATED [ChEBI:] synonym: "[H][Pb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Pb.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPLOCYYVSMFUCR-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "PbH3(.)" RELATED [IUPAC:] synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridolead(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:814217 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37184 ! lead hydride [Term] id: CHEBI:30559 name: stannyl def: "A tin hydride that has formula H3Sn." [] synonym: "(SnH3)(.)" RELATED [ChEBI:] synonym: "[H][Sn]([H])[H]" RELATED SMILES [ChEBI:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sn.3H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFUJPKYTFSXASN-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "SnH3(.)" RELATED [IUPAC:] synonym: "stannyl" EXACT [IUPAC:] synonym: "tin trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotin(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:782 "Gmelin Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37183 ! tin hydride [Term] id: CHEBI:30560 name: silyl def: "A silicon hydride that has formula H3Si." [] synonym: "(SiH3)(.)" RELATED [ChEBI:] synonym: "[H][Si]([H])[H]" RELATED SMILES [ChEBI:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3Si/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OLRJXMHANKMLTD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "SiH3(.)" RELATED [ChEBI:] synonym: "silyl" EXACT IUPAC_NAME [IUPAC:] synonym: "silyl radical" RELATED [NIST Chemistry WebBook:] synonym: "trihydridosilicon(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:265 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13765-44-1 "CAS Registry Number" is_a: CHEBI:33329 ! silicon hydride is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:30561 name: silanide def: "A silicon hydride that has formula H3Si." [] synonym: "[H][Si-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SiH3](-)" RELATED [ChEBI:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3Si/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNVJLOIIRUIQCP-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "SiH3 anion" RELATED [NIST Chemistry WebBook:] synonym: "SiH3(-)" RELATED [IUPAC:] synonym: "silanide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:266 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15807-96-2 "CAS Registry Number" is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:30562 name: silylium def: "A silicon hydride that has formula H3Si." [] synonym: "[H][Si+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[SiH3](+)" RELATED [ChEBI:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3Si/h1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SCABQASLNUQUKD-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "SiH3(+)" RELATED [IUPAC:] synonym: "SiH3+" RELATED [NIST Chemistry WebBook:] synonym: "silylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:267 "Gmelin Registry Number" xref: NIST Chemistry WebBook:41753-67-7 "CAS Registry Number" is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:30563 name: silicon dioxide def: "A silicon oxide that has formula O2Si." [] synonym: "(SiO2)n" RELATED [ChEBI:] synonym: "[SiO2]" RELATED [MolBase:] synonym: "InChI=1/O2Si/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VYPSYNLAJGMNEJ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Kieselsaeureanhydrid" RELATED [ChEBI:] synonym: "O2Si" RELATED FORMULA [ChEBI:] synonym: "O=[Si]=O" RELATED SMILES [ChEBI:] synonym: "silica" RELATED [ChEBI:] synonym: "silicic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "silicon dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Siliziumdioxid" RELATED [ChEBI:] synonym: "SiO2" RELATED [IUPAC:] xref: ChemIDplus:7631-86-9 "CAS Registry Number" xref: Gmelin:200274 "Gmelin Registry Number" xref: MolBase:887 "MolBase" xref: NIST Chemistry WebBook:7631-86-9 "CAS Registry Number" is_a: CHEBI:33327 ! silicon oxide [Term] id: CHEBI:30564 name: plumbanide def: "A lead hydride that has formula H3Pb." [] synonym: "[H][Pb-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[PbH3](-)" RELATED [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Pb.3H/q-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SYVRXZPUENPRAV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "PbH3(-)" RELATED [IUPAC:] synonym: "plumbanide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoplumbate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:504863 "Gmelin Registry Number" is_a: CHEBI:37184 ! lead hydride [Term] id: CHEBI:30565 name: plumbylium def: "A lead hydride that has formula H3Pb." [] synonym: "[H][Pb+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[PbH3(+)]" RELATED [ChEBI:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Pb.3H/q+1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=NXRLSVFTIJTCNH-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "PbH3(+)" RELATED [IUPAC:] synonym: "plumbylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridolead(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1485461 "Gmelin Registry Number" is_a: CHEBI:37184 ! lead hydride [Term] id: CHEBI:30566 name: gamma-aminobutyrate alt_id: CHEBI:11961 alt_id: CHEBI:20317 synonym: "4-aminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminobutylate" RELATED [KEGG COMPOUND:] synonym: "4-aminobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "gamma-aminobutanoate" RELATED [ChEBI:] synonym: "InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCSSZJGUNDROE-VGLFIPCICS" RELATED InChIKey [ChEBI:] synonym: "NCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3536873 "Beilstein Registry Number" xref: ChEBI:C00334 "KEGG COMPOUND" xref: Gmelin:559138 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:16865 ! gamma-aminobutyric acid [Term] id: CHEBI:30568 name: plumbylidene group synonym: "=PbH2" RELATED [IUPAC:] synonym: "H2Pb" RELATED FORMULA [ChEBI:] synonym: "plumbylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30181 ! plumbane [Term] id: CHEBI:30569 name: silylidene group synonym: "=SiH2" RELATED [IUPAC:] synonym: "H2Si" RELATED FORMULA [ChEBI:] synonym: "silylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29389 ! silane [Term] id: CHEBI:30570 name: stannylidene group synonym: "=SnH2" RELATED [IUPAC:] synonym: "H2Sn" RELATED FORMULA [ChEBI:] synonym: "stannylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30419 ! stannane [Term] id: CHEBI:30571 name: stannylidyne group synonym: "#SnH" RELATED [IUPAC:] synonym: "HSn" RELATED FORMULA [ChEBI:] synonym: "stannylidyne" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30419 ! stannane [Term] id: CHEBI:30572 name: silylidyne group synonym: "#SiH" RELATED [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "silylidyne" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29389 ! silane [Term] id: CHEBI:30573 name: plumbylidyne group synonym: "#PbH" RELATED [IUPAC:] synonym: "HPb" RELATED FORMULA [ChEBI:] synonym: "plumbylidyne" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30181 ! plumbane [Term] id: CHEBI:30574 name: silanylylidene group synonym: "=SiH-" RELATED [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "silanylylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29389 ! silane [Term] id: CHEBI:30575 name: stannanetriyl group synonym: ">SnH-" RELATED [IUPAC:] synonym: "HSn" RELATED FORMULA [ChEBI:] synonym: "stannanetriyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30419 ! stannane [Term] id: CHEBI:30576 name: silanetriyl group synonym: ">SiH-" RELATED [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "silanetriyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29389 ! silane [Term] id: CHEBI:30577 name: plumbanetriyl group synonym: ">PbH-" RELATED [IUPAC:] synonym: "HPb" RELATED FORMULA [ChEBI:] synonym: "plumbanetriyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30181 ! plumbane [Term] id: CHEBI:30578 name: hydridosilicate(1-) def: "A silicon hydride that has formula HSi." [] synonym: "[Si-][H]" RELATED SMILES [ChEBI:] synonym: "[SiH](-)" RELATED [ChEBI:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "hydridosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HSi/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YENZRLHDDWKZRA-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "SiH(-)" RELATED [IUPAC:] synonym: "silanidediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Silylidyne anion" RELATED [NIST Chemistry WebBook:] xref: Gmelin:255 "Gmelin Registry Number" is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:30579 name: hydridosilicon(1+) def: "A silicon hydride that has formula HSi." [] synonym: "[Si+][H]" RELATED SMILES [ChEBI:] synonym: "[SiH](+)" RELATED [ChEBI:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "hydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HSi/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNOWURJULUQXJY-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "SiH(+)" RELATED [IUPAC:] synonym: "silanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Silylidyne cation" RELATED [NIST Chemistry WebBook:] xref: Gmelin:256 "Gmelin Registry Number" xref: NIST Chemistry WebBook:31241-66-4 "CAS Registry Number" is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:30580 name: hydridosilicon def: "A silicon hydride that has formula HSi." [] synonym: "[Si][H]" RELATED SMILES [ChEBI:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "hydridosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H15Si/h1H15" RELATED InChI [ChEBI:] synonym: "InChIKey=BWSXCGFHNTVEOF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "SiH" RELATED [ChEBI:] synonym: "silicon hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(I) hydride" RELATED [IUPAC:] synonym: "silylidyne" RELATED [NIST Chemistry WebBook:] xref: Gmelin:254 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13774-94-2 "CAS Registry Number" is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:30581 name: silanediylidene group synonym: "=Si=" RELATED [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "silanediylidene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29389 ! silane [Term] id: CHEBI:30582 name: silicon(1+) def: "An elemental silicon that has formula Si." [] synonym: "[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSLGCYNKXXIWGJ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "Si(+)" RELATED [IUPAC:] synonym: "Silicon cation" RELATED [NIST Chemistry WebBook:] synonym: "silicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:14067-07-3 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:37763 ! elemental silicon [Term] id: CHEBI:30583 name: silanetetrayl group synonym: ">Si<" RELATED [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "silanetetrayl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29389 ! silane [Term] id: CHEBI:30584 name: silicon(4+) def: "An elemental silicon that has formula Si." [] synonym: "[Si+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=RWMKKWXZFRMVPB-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "Si(4+)" RELATED [IUPAC:] synonym: "silicon(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(IV) cation" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:37763 ! elemental silicon [Term] id: CHEBI:30585 name: silicide(1-) def: "An elemental silicon that has formula Si." [] synonym: "[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJELPJZFDFLHEY-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "Si(-)" RELATED [IUPAC:] synonym: "silicide(-I)" RELATED [IUPAC:] synonym: "silicide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Silicon anion" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:14337-02-1 "CAS Registry Number" is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:37763 ! elemental silicon [Term] id: CHEBI:30586 name: silicide(4-) def: "An elemental silicon that has formula Si." [] synonym: "[Si-4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FVBUAEGBCNSCDD-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "Si(4-)" RELATED [IUPAC:] synonym: "silicide" RELATED [IUPAC:] synonym: "silicide(-IV)" RELATED [IUPAC:] synonym: "silicide(4-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37763 ! elemental silicon [Term] id: CHEBI:30587 name: silanediyl group synonym: ">SiH2" RELATED [IUPAC:] synonym: "H2Si" RELATED FORMULA [ChEBI:] synonym: "silanediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29389 ! silane [Term] id: CHEBI:30588 name: silicon monoxide def: "A silicon oxide that has formula OSi." [] synonym: "[O+]#[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/OSi/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LIVNPJMFVYWSIS-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "OSi" RELATED FORMULA [ChEBI:] synonym: "oxidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "SiO" RELATED [IUPAC:] xref: ChemIDplus:10097-28-6 "CAS Registry Number" xref: Gmelin:382 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10097-28-6 "CAS Registry Number" is_a: CHEBI:33327 ! silicon oxide [Term] id: CHEBI:30589 name: oxidosilicon(1+) def: "A silicon oxide that has formula OSi." [] synonym: "[O]#[Si+]" RELATED SMILES [ChEBI:] synonym: "[SiO](+)" RELATED [ChEBI:] synonym: "InChI=1/OSi/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWVRFXMLYJICKR-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "OSi" RELATED FORMULA [ChEBI:] synonym: "OSi+" RELATED [NIST Chemistry WebBook:] synonym: "oxidosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "SiO(+)" RELATED [IUPAC:] xref: Gmelin:24801 "Gmelin Registry Number" is_a: CHEBI:33327 ! silicon oxide [Term] id: CHEBI:30590 name: disilicon def: "An elemental silicon that has formula Si2." [] synonym: "[Si]#[Si]" RELATED SMILES [ChEBI:] synonym: "disilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Si2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NTQGILPNLZZOJH-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Si2" RELATED [IUPAC:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "Silicon dimer" RELATED [NIST Chemistry WebBook:] xref: Gmelin:351 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12597-35-2 "CAS Registry Number" is_a: CHEBI:37763 ! elemental silicon [Term] id: CHEBI:30591 name: disilicon(1+) def: "An elemental silicon that has formula Si2." [] synonym: "[Si2](+)" RELATED [ChEBI:] synonym: "[Si]#[Si+]" RELATED SMILES [ChEBI:] synonym: "disilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Si2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEMLCQNRJARANC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "Si2(+)" RELATED [IUPAC:] xref: Gmelin:352 "Gmelin Registry Number" is_a: CHEBI:37763 ! elemental silicon [Term] id: CHEBI:30592 name: disilicide(1-) def: "An elemental silicon that has formula Si2." [] synonym: "[Si-]#[Si-]" RELATED SMILES [ChEBI:] synonym: "[Si2](-)" RELATED [ChEBI:] synonym: "disilicide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Si2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KXNSUPCHCORXIU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "Si2(-)" RELATED [IUPAC:] synonym: "Silicon dimer anion" RELATED [NIST Chemistry WebBook:] is_a: CHEBI:37763 ! elemental silicon [Term] id: CHEBI:30593 name: disilanyl def: "A silicon hydride that has formula H5Si2." [] synonym: "(Si2H5)(.)" RELATED [ChEBI:] synonym: "[H][Si]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PDULIKUVYCXPGX-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "pentahydridodisilicon(Si--Si)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2H5(.)" RELATED [IUPAC:] xref: Gmelin:365 "Gmelin Registry Number" xref: NIST Chemistry WebBook:73151-72-1 "CAS Registry Number" is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:30594 name: disilanyl group synonym: "-Si2H5" RELATED [IUPAC:] synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30597 ! disilane [Term] id: CHEBI:30595 name: disilanylium def: "A silicon hydride that has formula H5Si2." [] synonym: "[H][Si+]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Si2H5](+)" RELATED [ChEBI:] synonym: "disilanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRFVEGGEOXIWDU-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Si2H5(+)" RELATED [IUPAC:] xref: Gmelin:404321 "Gmelin Registry Number" is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:30596 name: disilanide def: "A silicon hydride that has formula H5Si2." [] synonym: "[H][Si-]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Si2H5](-)" RELATED [ChEBI:] synonym: "disilanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KUHFACXKEXLRAE-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Si2H5 anion" RELATED [NIST Chemistry WebBook:] synonym: "Si2H5(-)" RELATED [IUPAC:] xref: Gmelin:81586 "Gmelin Registry Number" is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:30597 name: disilane def: "A silane that has formula H6Si2." [] synonym: "[H][Si]([H])([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "disilane" EXACT IUPAC_NAME [IUPAC:] synonym: "H6Si2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H6Si2/c1-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PZPGRFITIJYNEJ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Si2H6" RELATED [IUPAC:] xref: ChemIDplus:1590-87-0 "CAS Registry Number" xref: Gmelin:368 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1590-87-0 "CAS Registry Number" is_a: CHEBI:37172 ! silanes [Term] id: CHEBI:30598 name: tetrasilicide(4-) def: "An elemental silicon that has formula Si4." [] synonym: "[Si--]=[Si]=[Si]=[Si--]" RELATED SMILES [ChEBI:] synonym: "[Si4](4-)" RELATED [ChEBI:] synonym: "InChI=1/Si4/c1-3-4-2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DWUJRTRZNSKEEU-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Si4" RELATED FORMULA [ChEBI:] synonym: "Si4 anion" RELATED [NIST Chemistry WebBook:] synonym: "Si4(4-)" RELATED [IUPAC:] synonym: "tetrasilicide(4-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:719517 "Gmelin Registry Number" xref: NIST Chemistry WebBook:106389-61-1 "CAS Registry Number" is_a: CHEBI:37763 ! elemental silicon [Term] id: CHEBI:30600 name: ditellanide def: "A tellurium hydride that has formula HTe2." [] synonym: "[HTe2](-)" RELATED [ChEBI:] synonym: "[TeH][Te-]" RELATED SMILES [ChEBI:] synonym: "ditellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe2" RELATED FORMULA [ChEBI:] synonym: "HTeTe(-)" RELATED [IUPAC:] synonym: "InChI=1/H2Te2/c1-2/h1-2H/p-1/fHTe2/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVCDLODDVKFSTM-ZNRZHXITCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:30601 name: ditellanyl group synonym: "-TeTeH" RELATED [IUPAC:] synonym: "ditellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:50478 ! ditellane [Term] id: CHEBI:30602 name: diselanyl group synonym: "-SeSeH" RELATED [IUPAC:] synonym: "diselanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:50476 ! diselane [Term] id: CHEBI:30603 name: diselanide def: "A selenium hydride that has formula HSe2." [] synonym: "[H][Se][Se-]" RELATED SMILES [ChEBI:] synonym: "[HSe2](-)" RELATED [ChEBI:] synonym: "diselanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe2" RELATED FORMULA [ChEBI:] synonym: "HSeSe(-)" RELATED [IUPAC:] synonym: "InChI=1/H2Se2/c1-2/h1-2H/p-1/fHSe2/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVJWYAUVPWRPJX-MCCHGNRNCN" RELATED InChIKey [ChEBI:] xref: Gmelin:558109 "Gmelin Registry Number" is_a: CHEBI:36903 ! selenium hydride [Term] id: CHEBI:30604 name: disulfanide def: "A sulfur hydride that has formula HS2." [] synonym: "[H]S[S-]" RELATED SMILES [ChEBI:] synonym: "[HS2](-)" RELATED [ChEBI:] synonym: "disulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HS2" RELATED FORMULA [ChEBI:] synonym: "HSS anion" RELATED [NIST Chemistry WebBook:] synonym: "HSS(-)" RELATED [IUPAC:] synonym: "InChI=1/H2S2/c1-2/h1-2H/p-1/fHS2/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWGNESOTFCXPMA-CJIXOIRTCX" RELATED InChIKey [ChEBI:] xref: Gmelin:81658 "Gmelin Registry Number" xref: NIST Chemistry WebBook:26693-74-3 "CAS Registry Number" is_a: CHEBI:33535 ! sulfur hydride relationship: is_conjugate_acid_of CHEBI:29396 ! disulfide(2-) relationship: is_conjugate_base_of CHEBI:33114 ! disulfane [Term] id: CHEBI:30605 name: disulfanyl group synonym: "-SSH" RELATED [IUPAC:] synonym: "disulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:33114 ! disulfane [Term] id: CHEBI:30606 name: trisulfanyl group synonym: "-SSSH" RELATED [IUPAC:] synonym: "HS3" RELATED FORMULA [ChEBI:] synonym: "trisulfanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:50365 ! trisulfane [Term] id: CHEBI:30607 name: tetrasulfanyl group synonym: "-SSSSH" RELATED [IUPAC:] synonym: "HS4" RELATED FORMULA [ChEBI:] synonym: "tetrasulfanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:50364 ! tetrasulfane [Term] id: CHEBI:30608 name: pentasulfanyl group synonym: "-SSSSSH" RELATED [IUPAC:] synonym: "HS5" RELATED FORMULA [ChEBI:] synonym: "pentasulfanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:50374 ! pentasulfane [Term] id: CHEBI:30609 name: trisulfanide def: "A sulfur hydride that has formula HS3." [] synonym: "[H]SS[S-]" RELATED SMILES [ChEBI:] synonym: "[HS3](-)" RELATED [ChEBI:] synonym: "HS3" RELATED FORMULA [ChEBI:] synonym: "HSSS(-)" RELATED [IUPAC:] synonym: "InChI=1/H2S3/c1-3-2/h1-2H/p-1/fHS3/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBMBVTRWEAAZEY-MNIYWJOVCG" RELATED InChIKey [ChEBI:] synonym: "trisulfanide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:558248 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride relationship: is_conjugate_acid_of CHEBI:29398 ! trisulfide(2-) relationship: is_conjugate_base_of CHEBI:50365 ! trisulfane [Term] id: CHEBI:3061 name: bepridil alt_id: CHEBI:212651 def: "A tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl." [] synonym: "Bepadin" RELATED [DrugBank:] synonym: "Bepridil" EXACT [KEGG COMPOUND:] synonym: "C24H34N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UIEATEWHFDRYRU-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5993674 "Beilstein Registry Number" xref: ChemIDplus:64706-54-3 "CAS Registry Number" xref: DrugBank:DB01244 "DrugBank" xref: KEGG COMPOUND:64706-54-3 "CAS Registry Number" xref: KEGG COMPOUND:C06847 "KEGG COMPOUND" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38260 ! pyrrolidines relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:30610 name: tetrasulfanide def: "A sulfur hydride that has formula HS4." [] synonym: "[H]SSS[S-]" RELATED SMILES [ChEBI:] synonym: "[HS4](-)" RELATED [ChEBI:] synonym: "HS4" RELATED FORMULA [ChEBI:] synonym: "HSSSS(-)" RELATED [IUPAC:] synonym: "InChI=1/H2S4/c1-3-4-2/h1-2H/p-1/fHS4/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKRMQEUTISXXQP-UHIOTROVCI" RELATED InChIKey [ChEBI:] synonym: "tetrasulfan-1-ide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:558420 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride relationship: is_conjugate_acid_of CHEBI:29403 ! tetrasulfide(2-) relationship: is_conjugate_base_of CHEBI:50364 ! tetrasulfane [Term] id: CHEBI:30611 name: pentasulfanide def: "A sulfur hydride that has formula HS5." [] synonym: "[H]SSSS[S-]" RELATED SMILES [ChEBI:] synonym: "[HS5](-)" RELATED [ChEBI:] synonym: "HS5" RELATED FORMULA [ChEBI:] synonym: "HSSSSS(-)" RELATED [IUPAC:] synonym: "InChI=1/H2S5/c1-3-5-4-2/h1-2H/p-1/fHS5/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBNHIFPJXGPDIP-ZIQKUKSKCH" RELATED InChIKey [ChEBI:] synonym: "pentasulfan-1-ide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:558768 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride relationship: is_conjugate_acid_of CHEBI:45147 ! pentasulfide(2-) relationship: is_conjugate_base_of CHEBI:50374 ! pentasulfane [Term] id: CHEBI:30612 name: D-glucarate(2-) alt_id: CHEBI:12953 alt_id: CHEBI:20980 alt_id: CHEBI:42731 def: "A glucarate(2-) that has formula C6H8O8." [] synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-GLUCARATE" RELATED [PDBeChem:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-PIUIEQOUDW" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3909239 "Beilstein Registry Number" xref: ChEBI:C00818 "KEGG COMPOUND" xref: Gmelin:407929 "Gmelin Registry Number" xref: PDBeChem:GKR "PDBeChem" is_a: CHEBI:30613 ! glucarate(2-) relationship: is_conjugate_base_of CHEBI:33801 ! D-glucarate(1-) [Term] id: CHEBI:30613 name: glucarate(2-) alt_id: CHEBI:14311 alt_id: CHEBI:24256 synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "glucarate" RELATED [UniProt:] is_a: CHEBI:48914 ! glucaric acid anion relationship: is_conjugate_base_of CHEBI:35392 ! glucarate(1-) [Term] id: CHEBI:30614 name: benzo[a]pyrene diol epoxide I def: "An epoxide that has formula C20H14O3." [] synonym: "7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzo(a)pyrene diol epoxide" RELATED [ChemIDplus:] synonym: "benzo(a)pyrene diolepoxide I" RELATED [ChemIDplus:] synonym: "BP 7,8-Diol-9,10-epoxide 2" RELATED [ChemIDplus:] synonym: "BPDE" RELATED [ChemIDplus:] synonym: "C20H14O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQEPMTIXHXSFOR-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45" RELATED SMILES [ChEBI:] xref: Beilstein:1353131 "Beilstein Registry Number" xref: ChemIDplus:58917-67-2 "CAS Registry Number" is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:29865 ! benzo[a]pyrene relationship: has_role CHEBI:24853 ! intercalator [Term] id: CHEBI:30616 name: ATP(4-) alt_id: CHEBI:456345 def: "An adenosine 5'-phosphate that has formula C10H12N5O13P3." [] synonym: "adenosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "atp" RELATED [IUPAC:] synonym: "C10H12N5O13P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/fC10H12N5O13P3/h11H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKHQWZAMYRWXGA-VKBAOMQODB" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3581767 "Beilstein Registry Number" xref: Gmelin:342798 "Gmelin Registry Number" is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: is_conjugate_base_of CHEBI:15422 ! ATP [Term] id: CHEBI:30617 name: MgATP(2-) def: "A magnesium coordination entity that has formula C10H12MgN5O13P3." [] synonym: "(adenosine 5'-triphosphato)magnesium(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mg++].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "[MgATP](2-)" RELATED [ChEBI:] synonym: "C10H12MgN5O13P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-4/t4-,6-,7-,10-;/m1./s1/fC10H12N5O13P3.Mg/h11H2;/q-4;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CYYJCOXYBYJLIK-MJNQOHLADL" RELATED InChIKey [ChEBI:] synonym: "Mg(atp)(2-)" RELATED [IUPAC:] xref: Beilstein:6765749 "Beilstein Registry Number" is_a: CHEBI:33976 ! magnesium coordination entity [Term] id: CHEBI:30618 name: hydroxypropyl methylcellulose synonym: "2-Hydroxypropyl cellulose methyl ether" RELATED [ChemIDplus:] synonym: "Cellulose hydroxypropyl methyl ether" RELATED [ChemIDplus:] synonym: "Cellulose, 2-hydroxypropyl methyl ether" RELATED [ChemIDplus:] synonym: "Hydroxypropyl methylcellulose" EXACT [ChemIDplus:] synonym: "Hypromellose" RELATED [ChemIDplus:] xref: ChemIDplus:9004-65-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:18246 ! (1->4)-beta-D-glucan [Term] id: CHEBI:30619 name: 2,4-divinyl protochlorophyllide a alt_id: CHEBI:14186 alt_id: CHEBI:19362 alt_id: CHEBI:29578 def: "A protochlorophyllide compound having vinyl substituents at the 2- and 4-positions." [] synonym: "2,4-Divinylprotochlorophyllide" RELATED [KEGG COMPOUND:] synonym: "C35H30MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(CCC(O)=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "Divinyl protochlorophyllide" RELATED [ChemIDplus:] synonym: "Divinylprotochlorophyllide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1/fC35H30N4O5.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=YXBIPIDDNARELO-WJGLVPIBDT" RELATED InChIKey [ChEBI:] synonym: "Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester" RELATED [KEGG COMPOUND:] synonym: "Mg-2,4-Divinylpheoporphyrin" RELATED [ChemIDplus:] synonym: "{3-[(21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7511448 "Beilstein Registry Number" xref: ChemIDplus:18433-30-2 "CAS Registry Number" xref: KEGG COMPOUND:18433-30-2 "CAS Registry Number" xref: KEGG COMPOUND:C11831 "KEGG COMPOUND" is_a: CHEBI:26354 ! protochlorophyllides relationship: is_conjugate_acid_of CHEBI:58632 ! 2,4-divinyl protochlorophyllide a(2-) [Term] id: CHEBI:30620 name: (S)-2,3-dihydrodipicolinate(2-) alt_id: CHEBI:19312 alt_id: CHEBI:23739 def: "A 2,3-dihydrodipicolinate(2-) that has formula C7H5NO4." [] synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydropyridine-2,6-dicarboxylate" RELATED [IUBMB:] synonym: "[O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1/fC7H5NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-GHZDGQSIDY" RELATED InChIKey [ChEBI:] synonym: "L-2,3-Dihydrodipicolinate" RELATED [KEGG COMPOUND:] xref: ChEBI:C03340 "KEGG COMPOUND" is_a: CHEBI:11421 ! 2,3-dihydrodipicolinate(2-) relationship: is_conjugate_base_of CHEBI:18042 ! (S)-2,3-dihydrodipicolinic acid [Term] id: CHEBI:30621 name: diarsenic trioxide def: "An arsenic oxide that has formula As2O3." [] synonym: "Acide arsenieux" RELATED [ChemIDplus:] synonym: "Anhydride arsenieux" RELATED [ChemIDplus:] synonym: "Arsenic blanc" RELATED [ChemIDplus:] synonym: "Arsenic trioxide" RELATED [ChemIDplus:] synonym: "arsenic(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenigen saure" RELATED [ChemIDplus:] synonym: "Arsenous oxide" RELATED [ChemIDplus:] synonym: "Arsenous oxide anhydride" RELATED [ChemIDplus:] synonym: "As2O3" RELATED [IUPAC:] synonym: "As2O3" RELATED FORMULA [ChEBI:] synonym: "Diarsenic oxide" RELATED [NIST Chemistry WebBook:] synonym: "diarsenic trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3" RELATED InChI [ChEBI:] synonym: "InChIKey=KTTMEOWBIWLMSE-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O1[As]2O[As]3O[As]1O[As](O2)O3" RELATED SMILES [ChEBI:] synonym: "White arsenic" RELATED [ChemIDplus:] xref: ChemIDplus:1327-53-3 "CAS Registry Number" xref: DrugBank:DB01169 "DrugBank" xref: Gmelin:35185 "Gmelin Registry Number" xref: KEGG DRUG:D02106 "KEGG DRUG" xref: NIST Chemistry WebBook:1327-53-3 "CAS Registry Number" is_a: CHEBI:50527 ! arsenic oxide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:30622 name: dipyridophenazine def: "An organic heteropentacyclic compound that has formula C18H10N4." [] synonym: "C18H10N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1" RELATED SMILES [ChEBI:] synonym: "dipyrido[3,2-a:2',3'-c]phenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "dppz" RELATED [ChEBI:] synonym: "InChI=1/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BVQAWSJMUYMNQN-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Gmelin:681298 "Gmelin Registry Number" is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:30623 name: oxalate(2-) alt_id: CHEBI:14702 alt_id: CHEBI:166003 alt_id: CHEBI:25729 alt_id: CHEBI:44820 def: "A dicarboxylate that has formula C2O4." [] synonym: "[O-]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C2O4" RELATED FORMULA [ChEBI:] synonym: "ethanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2/fC2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBZPKHOEPUJKR-TURKCDITCU" RELATED InChIKey [ChEBI:] synonym: "ox" RELATED [IUPAC:] synonym: "OXALATE ION" RELATED [PDBeChem:] xref: Beilstein:1905970 "Beilstein Registry Number" xref: ChEBI:C00209 "KEGG COMPOUND" xref: ChemIDplus:338-70-5 "CAS Registry Number" xref: Gmelin:2207 "Gmelin Registry Number" xref: PDBeChem:OXL "PDBeChem" xref: UM-BBD:c0017 "UM-BBD compID" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:46904 ! oxalate(1-) [Term] id: CHEBI:30624 name: D-mannuronate alt_id: CHEBI:13004 alt_id: CHEBI:21063 def: "A mannuronate that has formula C6H9O7." [] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-Mannuronate" EXACT [KEGG COMPOUND:] synonym: "D-mannuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-RQGQKRSSDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1986-14-7 "CAS Registry Number" xref: KEGG COMPOUND:6906-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C02024 "KEGG COMPOUND" is_a: CHEBI:33821 ! mannuronate relationship: is_conjugate_base_of CHEBI:16224 ! D-mannuronic acid [Term] id: CHEBI:30625 name: molybdenum trifluoride def: "A molybdenum halide that has formula F3Mo." [] synonym: "[MoF3]" RELATED [MolBase:] synonym: "F3Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/3FH.Mo/h3*1H;/q;;;+3/p-3/f3F.Mo/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FASQHUUAEIASQS-SZRBKANUCZ" RELATED InChIKey [ChEBI:] synonym: "MoF3" RELATED [IUPAC:] synonym: "molybdenum trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(III) fluoride" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:100825 "Gmelin Registry Number" xref: MolBase:418 "MolBase" xref: NIST Chemistry WebBook:20193-58-2 "CAS Registry Number" is_a: CHEBI:48241 ! molybdenum halide [Term] id: CHEBI:30626 name: molybdenum trichloride def: "A molybdenum halide that has formula Cl3Mo." [] synonym: "[MoCl3]" RELATED [MolBase:] synonym: "Cl3Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Mo/h3*1H;/q;;;+3/p-3/f3Cl.Mo/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSSVQAGPXAAOPV-PHOJRTQKCY" RELATED InChIKey [ChEBI:] synonym: "MoCl3" RELATED [IUPAC:] synonym: "molybdenum trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloromolybdenum" RELATED [ChemIDplus:] xref: ChemIDplus:13478-18-7 "CAS Registry Number" xref: Gmelin:1761 "Gmelin Registry Number" xref: MolBase:1358 "MolBase" is_a: CHEBI:48241 ! molybdenum halide [Term] id: CHEBI:30627 name: molybdenum trioxide def: "A molybdenum oxide that has formula MoO3." [] synonym: "[MoO3]" RELATED [MolBase:] synonym: "InChI=1/Mo.3O" RELATED InChI [ChEBI:] synonym: "InChIKey=JKQOBWVOAYFWKG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "molybdenum trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(6+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(VI) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "MoO3" RELATED [IUPAC:] synonym: "MoO3" RELATED FORMULA [ChEBI:] synonym: "O=[Mo](=O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:100822 "Gmelin Registry Number" xref: MolBase:526 "MolBase" xref: NIST Chemistry WebBook:1313-27-5 "CAS Registry Number" is_a: CHEBI:37775 ! molybdenum oxide [Term] id: CHEBI:30628 name: 1,2-phenylenebis(dimethylarsane) def: "An organoarsenic compound that has formula C10H16As2." [] synonym: "1,2-phenylenebis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-phenylenebis(dimethylarsine)" RELATED [IUPAC:] synonym: "2-Phenylene-bis-dimethylarsine" RELATED [ChemIDplus:] synonym: "benzene-1,2-diylbis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16As2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)c1ccccc1[As](C)C" RELATED SMILES [ChEBI:] synonym: "diars" RELATED [IUPAC:] synonym: "InChI=1/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HUBWRAMPQVYBRS-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "o-phenylenebis(dimethylarsine)" RELATED [IUPAC:] xref: Beilstein:2937031 "Beilstein Registry Number" xref: ChemIDplus:13246-32-7 "CAS Registry Number" xref: Gmelin:3780 "Gmelin Registry Number" is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:30629 name: diethylenetriamine alt_id: CHEBI:211979 def: "A triamine that has formula C4H13N3." [] synonym: "C4H13N3" RELATED FORMULA [ChEBI:] synonym: "dien" RELATED [IUPAC:] synonym: "diethylenetriamine" EXACT [IUPAC:] synonym: "InChI=1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RPNUMPOLZDHAAY-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N-(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCNCCN" RELATED SMILES [ChEBI:] xref: Beilstein:605314 "Beilstein Registry Number" xref: ChemIDplus:111-40-0 "CAS Registry Number" xref: Gmelin:2392 "Gmelin Registry Number" xref: NIST Chemistry WebBook:111-40-0 "CAS Registry Number" is_a: CHEBI:38751 ! triamine is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:30630 name: propylenediamine def: "A diamine that has formula C3H10N2." [] synonym: "1,2-Diaminopropane" RELATED [ChemIDplus:] synonym: "1,2-propanediamine" RELATED [IUPAC:] synonym: "C3H10N2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AOHJOMMDDJHIJH-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "pn" RELATED [IUPAC:] synonym: "propane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "propylenediamine" EXACT [IUPAC:] xref: Beilstein:605274 "Beilstein Registry Number" xref: ChemIDplus:78-90-0 "CAS Registry Number" xref: Gmelin:25709 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-90-0 "CAS Registry Number" is_a: CHEBI:23666 ! diamine [Term] id: CHEBI:30631 name: tris(2-aminoethyl)amine alt_id: CHEBI:122958 def: "A tetraamine that has formula C6H18N4." [] synonym: "2,2',2''-triaminotriethylamine" RELATED [IUPAC:] synonym: "C6H18N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBYLVOKEDDQJDY-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N,N-bis(2-aminoethyl)-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCN(CCN)CCN" RELATED SMILES [ChEBI:] synonym: "tren" RELATED [IUPAC:] synonym: "tris(2-aminoethyl)amine" EXACT [IUPAC:] xref: Beilstein:1739626 "Beilstein Registry Number" xref: ChemIDplus:4097-89-6 "CAS Registry Number" xref: Gmelin:27074 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4097-89-6 "CAS Registry Number" is_a: CHEBI:39166 ! tetraamine [Term] id: CHEBI:30632 name: loganic acid alt_id: CHEBI:25068 alt_id: CHEBI:6512 def: "A cyclopentapyran that has formula C16H24O10." [] synonym: "(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C16H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=JNNGEAWILNVFFD-BCQLFEPBDC" RELATED InChIKey [ChEBI:] synonym: "Loganic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:4887090 "Beilstein Registry Number" xref: ChemIDplus:22255-40-9 "CAS Registry Number" xref: KEGG COMPOUND:22255-40-9 "CAS Registry Number" xref: KEGG COMPOUND:C01512 "KEGG COMPOUND" is_a: CHEBI:24278 ! glucoside is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38606 ! cyclopentapyran relationship: is_conjugate_acid_of CHEBI:18052 ! loganate [Term] id: CHEBI:30633 name: L-pipecolate alt_id: CHEBI:13153 alt_id: CHEBI:18796 alt_id: CHEBI:269712 def: "A pipecolate that has formula C6H10NO2." [] synonym: "(2S)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-pipecolate" RELATED [ChEBI:] synonym: "[H][C@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m0/s1/fC6H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-VVKXHGNPDM" RELATED InChIKey [ChEBI:] synonym: "L-Pipecolate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:3105-95-1 "CAS Registry Number" xref: KEGG COMPOUND:C00408 "KEGG COMPOUND" is_a: CHEBI:36110 ! pipecolate relationship: is_conjugate_acid_of CHEBI:30913 ! L-pipecolic acid relationship: is_enantiomer_of CHEBI:18703 ! D-pipecolate [Term] id: CHEBI:30634 name: molybdenum tetrachloride def: "A molybdenum halide that has formula Cl4Mo." [] synonym: "[MoCl4]" RELATED [MolBase:] synonym: "Cl4Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Mo/h4*1H;/q;;;;+4/p-4/f4Cl.Mo/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OYMJNIHGVDEDFX-UPPVDTSQCK" RELATED InChIKey [ChEBI:] synonym: "MoCl4" RELATED [IUPAC:] synonym: "molybdenum tetrachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(4+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(IV) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13320-71-3 "CAS Registry Number" xref: Gmelin:2465 "Gmelin Registry Number" xref: MolBase:517 "MolBase" xref: NIST Chemistry WebBook:13320-71-3 "CAS Registry Number" is_a: CHEBI:48241 ! molybdenum halide [Term] id: CHEBI:30635 name: molybdenum pentachloride def: "A molybdenum halide that has formula Cl5Mo." [] synonym: "[MoCl5]" RELATED [MolBase:] synonym: "Cl5Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/5ClH.Mo/h5*1H;/q;;;;;+5/p-5/f5Cl.Mo/h5*1h;/q5*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GICWIDZXWJGTCI-XENSJSFFCL" RELATED InChIKey [ChEBI:] synonym: "MoCl5" RELATED [IUPAC:] synonym: "molybdenum pentachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(5+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloromolybdenum" RELATED [ChemIDplus:] xref: ChemIDplus:10241-05-1 "CAS Registry Number" xref: Gmelin:2604 "Gmelin Registry Number" xref: MolBase:309 "MolBase" xref: NIST Chemistry WebBook:10241-05-1 "CAS Registry Number" is_a: CHEBI:48241 ! molybdenum halide [Term] id: CHEBI:30636 name: hexachloromolybdate(3-) def: "A perchlorometallate anion that has formula Cl6Mo." [] synonym: "[MoCl6](3-)" RELATED [MolBase:] synonym: "Cl6Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "hexachloridomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6ClH.Mo/h6*1H;/q;;;;;;+3/p-6/f6Cl.Mo/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NVNZPODWIOXHMJ-MROBPQEICB" RELATED InChIKey [ChEBI:] xref: Gmelin:2976 "Gmelin Registry Number" xref: MolBase:551 "MolBase" is_a: CHEBI:35202 ! molybdenum coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:30639 name: hexacyanomolybdate(3-) def: "A molybdenum coordination entity that has formula C6MoN6." [] synonym: "[Mo(CN)6](3-)" RELATED [MolBase:] synonym: "C6MoN6" RELATED FORMULA [ChEBI:] synonym: "hexacyanidomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6CN.Mo/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVPMWVCVJOBCF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N#C[Mo-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: Gmelin:815243 "Gmelin Registry Number" xref: MolBase:323 "MolBase" is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:30640 name: hexacyanochromate(3-) def: "An organochromium compound that has formula C6CrN6." [] synonym: "[Cr(CN)6](3-)" RELATED [MolBase:] synonym: "C6CrN6" RELATED FORMULA [ChEBI:] synonym: "hexacyanidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6CN.Cr/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IQVBWJHXNWGLGJ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "N#C[Cr-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: Gmelin:3895 "Gmelin Registry Number" xref: MolBase:208 "MolBase" is_a: CHEBI:35409 ! organochromium compound [Term] id: CHEBI:30641 name: hexacyanomolybdate(4-) def: "A molybdenum coordination entity that has formula C6MoN6." [] synonym: "[Mo(CN)6](4-)" RELATED [MolBase:] synonym: "C6MoN6" RELATED FORMULA [ChEBI:] synonym: "hexacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidomolybdate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6CN.Mo/c6*1-2;/q;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DMKYKIOPCHJPPF-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: Gmelin:364683 "Gmelin Registry Number" xref: MolBase:321 "MolBase" is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:30642 name: heptacyanomolybdate(4-) def: "A molybdenum coordination entity that has formula C7MoN7." [] synonym: "[Mo(CN)7](4-)" RELATED [MolBase:] synonym: "C7MoN7" RELATED FORMULA [ChEBI:] synonym: "heptacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/7CN.Mo/c7*1-2;/q;;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LIVMYBBJDDHHDT-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: Gmelin:815457 "Gmelin Registry Number" xref: MolBase:319 "MolBase" is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:30643 name: heptacyanomolybdate(5-) def: "A molybdenum coordination entity that has formula C7MoN7." [] synonym: "[Mo(CN)7](5-)" RELATED [MolBase:] synonym: "C7MoN7" RELATED FORMULA [ChEBI:] synonym: "heptacyanidomolybdate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidomolybdate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/7CN.Mo/c7*1-2;/q;;;;;;;-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NUIMMHWFIJYECW-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "N#C[Mo-5](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: Gmelin:815456 "Gmelin Registry Number" xref: MolBase:284 "MolBase" is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:30644 name: octacyanomolybdate(4-) def: "A molybdenum coordination entity that has formula C8MoN8." [] synonym: "[Mo(CN)8](4-)" RELATED [MolBase:] synonym: "C8MoN8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/8CN.Mo/c8*1-2;/q;;;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VNJQZMZKKKXDJM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "octacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:83852 "Gmelin Registry Number" xref: Gmelin:83853 "Gmelin Registry Number" xref: MolBase:152 "MolBase" is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:30645 name: octacyanomolybdate(3-) def: "A molybdenum coordination entity that has formula C8MoN8." [] synonym: "[Mo(CN)8](3-)" RELATED [MolBase:] synonym: "C8MoN8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/8CN.Mo/c8*1-2;/q;;;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCJREYIYHXQYTM-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "N#C[Mo-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "octacyanidomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:143770 "Gmelin Registry Number" xref: Gmelin:83854 "Gmelin Registry Number" xref: MolBase:156 "MolBase" is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:30646 name: hexaaquamolybdenum(3+) def: "A molybdenum coordination entity that has formula H12MoO6." [] synonym: "[H][O]([H])[Mo+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Mo(OH2)6](3+)" RELATED [MolBase:] synonym: "H12MoO6" RELATED FORMULA [ChEBI:] synonym: "hexaaquamolybdenum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquamolybdenum(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Mo.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SLMKFJLGFSWFJD-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Gmelin:49757 "Gmelin Registry Number" xref: MolBase:552 "MolBase" is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:30647 name: hexaaquairon(2+) def: "A hexaaquairon that has formula FeH12O6." [] synonym: "[Fe(OH2)6](2+)" RELATED [IUPAC:] synonym: "[H][O]([H])[Fe++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "hexaaquairon(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCJMVGVPNMORU-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15365-81-8 "CAS Registry Number" xref: Gmelin:2756 "Gmelin Registry Number" xref: MolBase:58 "MolBase" is_a: CHEBI:48997 ! hexaaquairon [Term] id: CHEBI:30648 name: hexaaquairon(3+) def: "A hexaaquairon that has formula FeH12O6." [] synonym: "[Fe(OH2)6](3+)" RELATED [MolBase:] synonym: "[H][O]([H])[Fe+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "hexaaquairon(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GZGMUETXLPBYAO-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Gmelin:2757 "Gmelin Registry Number" xref: MolBase:28 "MolBase" is_a: CHEBI:48997 ! hexaaquairon [Term] id: CHEBI:30649 name: hexahydroxidoferrate(3-) def: "An iron coordination entity that has formula FeH6O6." [] synonym: "[Fe(OH)6](3-)" RELATED [MolBase:] synonym: "FeH6O6" RELATED FORMULA [ChEBI:] synonym: "hexahydroxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydroxidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+3;;;;;;/p-6/fFe.6HO/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZGMUETXLPBYAO-JYUDTYJOCB" RELATED InChIKey [ChEBI:] synonym: "O[Fe-3](O)(O)(O)(O)O" RELATED SMILES [ChEBI:] xref: Gmelin:2039597 "Gmelin Registry Number" xref: MolBase:295 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30650 name: diaquatetrahydroxidoplatinum def: "A platinum coordination entity that has formula H8O6Pt." [] synonym: "[H]O[Pt](O[H])(O[H])(O[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Pt(OH)4(OH2)2]" RELATED [ChEBI:] synonym: "diaquatetrahydroxidoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "diaquatetrahydroxidoplatinum(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Diaquatetrahydroxyplatinum" RELATED [ChemIDplus:] synonym: "H8O6Pt" RELATED FORMULA [ChEBI:] synonym: "InChI=1/6H2O.Pt/h6*1H2;/q;;;;;;+4/p-4/f2H2O.4HO.Pt/h;;4*1h;/q;;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXDKMTYQJUXAB-YBOWSWECCN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52438-26-3 "CAS Registry Number" is_a: CHEBI:33862 ! platinum coordination entity [Term] id: CHEBI:30651 name: hexakis(pyridine)iron(2+) def: "An iron coordination entity that has formula C30H30FeN6." [] synonym: "[Fe(py)6](2+)" RELATED [IUPAC:] synonym: "[FePy6](2+)" RELATED [MolBase:] synonym: "C1=CC=[N](C=C1)[Fe++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C30H30FeN6" RELATED FORMULA [ChEBI:] synonym: "hexakis(pyridine)iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexakis(pyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6C5H5N.Fe/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JQENBGDGOUSDIO-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Gmelin:163407 "Gmelin Registry Number" xref: MolBase:225 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30652 name: 5-oxo-L-proline residue synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [RESID:] synonym: "5-oxo-L-prolyl" RELATED [ChEBI:] synonym: "2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Chacotriose" EXACT [Beilstein:] synonym: "Chacotrioside" RELATED [Beilstein:] synonym: "InChI=1/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15+,16u,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RNIXKIRFSWLVQV-ULCNGAGNBL" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00247 "KEGG GLYCAN" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:30958 name: Sudan I def: "An azo compound that has formula C16H12N2O." [] synonym: "1-(Phenylazo)-2-naphthalenol" RELATED [ChemIDplus:] synonym: "1-(phenyldiazenyl)naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phenylazo-2-naphthol" RELATED [ChemIDplus:] synonym: "1-phenylazo-beta-naphthol" RELATED [ChEBI:] synonym: "benzeneazo-beta-naphthol" RELATED [ChemIDplus:] synonym: "C16H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "Fast Oil Orange" RELATED [ChemIDplus:] synonym: "Fast Orange" RELATED [ChemIDplus:] synonym: "Grasal Orange" RELATED [ChemIDplus:] synonym: "InChI=1/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=MRQIXHXHHPWVIL-ISLYRVAYBO" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2ccccc2c1\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Soudan I" RELATED [ChemIDplus:] synonym: "Spirit Orange" RELATED [ChemIDplus:] xref: ChemIDplus:842-07-9 "CAS Registry Number" is_a: CHEBI:37533 ! azo compound relationship: has_functional_parent CHEBI:10432 ! 2-naphthol relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:30959 name: 4-pyridoxate alt_id: CHEBI:12043 alt_id: CHEBI:20473 def: "A hydroxymethylpyridine that has formula C8H8NO4." [] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate" RELATED [ChEBI:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO4" RELATED FORMULA [Beilstein:] synonym: "Cc1ncc(CO)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1/fC8H8NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXACOUQIXZGNBF-KHIMYYLBCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine relationship: has_functional_parent CHEBI:38186 ! isonicotinate relationship: is_conjugate_base_of CHEBI:17405 ! 4-pyridoxic acid [Term] id: CHEBI:309594 name: oxybuprocaine def: "An ester-based local anaesthetic (ester " [] synonym: "2-(diethylamino)ethyl 4-amino-3-butoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid" RELATED [ChemIDplus:] synonym: "4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester" RELATED [ChEMBL:] synonym: "4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester" RELATED [ChemIDplus:] synonym: "Benoxil" RELATED [ChemIDplus:] synonym: "BENOXINATE" RELATED [ChEMBL:] synonym: "Benoxinate" RELATED [DrugBank:] synonym: "Butoxyaminobenzoyldiethylaminoethanol" RELATED [ChemIDplus:] synonym: "C17H28N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CMHHMUWAYWTMGS-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "oxibuprocaina" RELATED INN [ChemIDplus:] synonym: "Oxybucaine" RELATED [ChemIDplus:] synonym: "oxybuprocaine" RELATED INN [ChemIDplus:] synonym: "oxybuprocainum" RELATED INN [ChemIDplus:] synonym: "Oxyriprocaine" RELATED [ChemIDplus:] xref: Beilstein:2288926 "Beilstein Registry Number" xref: ChemIDplus:99-43-4 "CAS Registry Number" xref: CiteXplore:9013953 "PubMed citation" xref: CiteXplore:9989796 "PubMed citation" xref: DrugBank:DB00892 "DrugBank" xref: KEGG DRUG:D08319 "KEGG DRUG" xref: NIST Chemistry WebBook:99-43-4 "CAS Registry Number" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:52153 ! diethylaminoethanol relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:30960 name: 5-pyridoxate alt_id: CHEBI:11815 alt_id: CHEBI:20044 alt_id: CHEBI:20045 def: "A hydroxymethylpyridine that has formula C8H8NO4." [] synonym: "3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinate" RELATED [ChEBI:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Pyridoxate" EXACT [KEGG COMPOUND:] synonym: "C8H8NO4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C([O-])=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1/fC8H8NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJZTVPVXKYQRJZ-KHIMYYLBCH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04773 "KEGG COMPOUND" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine relationship: has_functional_parent CHEBI:32544 ! nicotinate relationship: is_conjugate_base_of CHEBI:16409 ! 5-pyridoxic acid [Term] id: CHEBI:30961 name: pyridoxine hydrochloride def: "A hydrochloride that has formula C8H12ClNO3." [] synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "C8H12ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cc1ncc(CO)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUFQODAHGAHPFQ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "pyridoxol hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B6 hydrochloride" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3632435 "Beilstein Registry Number" xref: ChemIDplus:58-56-0 "CAS Registry Number" xref: Gmelin:1067921 "Gmelin Registry Number" xref: NIST Chemistry WebBook:58-56-0 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_functional_parent CHEBI:16709 ! pyridoxine [Term] id: CHEBI:30963 name: tetramethylene group synonym: "-CH2-CH2-CH2-CH2-" RELATED [IUPAC:] synonym: "butane-1,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "butano" RELATED [IUPAC:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "tetramethylene" RELATED [IUPAC:] is_a: CHEBI:33471 ! hydrocarbylene group relationship: is_substituent_group_from CHEBI:37808 ! butane [Term] id: CHEBI:30964 name: hexahydridoferrate(4-) def: "An iron hydride that has formula FeH6." [] synonym: "[FeH6](4-)" RELATED [MolBase:] synonym: "[H][Fe-4]([H])([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "FeH6" RELATED FORMULA [ChEBI:] synonym: "hexahydridoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Fe.6H/q-4;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FEKHOXHYNHWTSH-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Gmelin:404333 "Gmelin Registry Number" xref: MolBase:558 "MolBase" is_a: CHEBI:50133 ! iron hydride [Term] id: CHEBI:30965 name: oxetane def: "A member of the oxetanes that has formula C3H6O." [] synonym: "1,3-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "1,3-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "1,3-trimethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "C1COC1" RELATED SMILES [ChEBI:] synonym: "C3H6O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O/c1-2-4-3-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHHWIHXENZJRFG-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "oxetane" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylene oxide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:102382 "Beilstein Registry Number" xref: ChemIDplus:503-30-0 "CAS Registry Number" xref: Gmelin:239520 "Gmelin Registry Number" xref: NIST Chemistry WebBook:503-30-0 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38784 ! oxetanes [Term] id: CHEBI:30966 name: glycidol alt_id: CHEBI:18722 alt_id: CHEBI:5459 def: "An epoxide that has formula C3H6O2." [] synonym: "(RS)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "2,3-epoxy-1-propanol" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-1,2-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxypropylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "[H]C1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glycidol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CTKINSOISVBQLD-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "oxiranemethanol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:383562 "Beilstein Registry Number" xref: Beilstein:79784 "Beilstein Registry Number" xref: ChEBI:c0079 "UM-BBD compID" xref: ChemIDplus:556-52-5 "CAS Registry Number" xref: Gmelin:49490 "Gmelin Registry Number" xref: KEGG COMPOUND:556-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C10920 "KEGG COMPOUND" xref: NIST Chemistry WebBook:556-52-5 "CAS Registry Number" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:38685 ! 1,2-epoxypropane [Term] id: CHEBI:30968 name: azetidine def: "A member of the azetidines that has formula C3H7N." [] synonym: "azacyclobutane" RELATED [NIST Chemistry WebBook:] synonym: "azetidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CNC1" RELATED SMILES [ChEBI:] synonym: "C3H7N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7N/c1-2-4-3-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HONIICLYMWZJFZ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "trimethylene imine" RELATED [NIST Chemistry WebBook:] synonym: "trimethylenimine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:102384 "Beilstein Registry Number" xref: ChemIDplus:503-29-7 "CAS Registry Number" xref: Gmelin:986 "Gmelin Registry Number" xref: NIST Chemistry WebBook:503-29-7 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38777 ! azetidines [Term] id: CHEBI:30969 name: aziridine alt_id: CHEBI:24004 alt_id: CHEBI:2954 def: "A member of the aziridines that has formula C2H5N." [] synonym: "azacyclopropane" RELATED [NIST Chemistry WebBook:] synonym: "aziridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Aziridine" EXACT [KEGG COMPOUND:] synonym: "C1CN1" RELATED SMILES [ChEBI:] synonym: "C2H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "dimethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "EI" RELATED [NIST Chemistry WebBook:] synonym: "ethyleneimine" RELATED [ChemIDplus:] synonym: "ethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H5N/c1-2-3-1/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NOWKCMXCCJGMRR-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:102380 "Beilstein Registry Number" xref: ChemIDplus:151-56-4 "CAS Registry Number" xref: Gmelin:616 "Gmelin Registry Number" xref: KEGG COMPOUND:151-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C11687 "KEGG COMPOUND" xref: NIST Chemistry WebBook:151-56-4 "CAS Registry Number" is_a: CHEBI:22681 ! aziridines is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane relationship: has_role CHEBI:22333 ! alkylating agent relationship: is_conjugate_base_of CHEBI:50929 ! aziridinium [Term] id: CHEBI:30970 name: 1H-azirine def: "An azirine that has formula C2H3N." [] synonym: "1H-azirene" RELATED [ChEBI:] synonym: "1H-azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H3N/c1-2-3-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHKJHQBOAJQXQR-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N1C=C1" RELATED SMILES [ChEBI:] xref: Beilstein:1560150 "Beilstein Registry Number" is_a: CHEBI:47848 ! azirine [Term] id: CHEBI:30971 name: 2H-azirine def: "An azirine that has formula C2H3N." [] synonym: "2H-azirene" RELATED [ChEBI:] synonym: "2H-azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=N1" RELATED SMILES [ChEBI:] synonym: "C2H3N" RELATED FORMULA [Beilstein:] synonym: "InChI=1/C2H3N/c1-2-3-1/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NTJMGOWFGQXUDY-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1633516 "Beilstein Registry Number" xref: NIST Chemistry WebBook:157-16-4 "CAS Registry Number" is_a: CHEBI:47848 ! azirine [Term] id: CHEBI:30973 name: oxirene def: "A monocyclic heteroarene that has formula C2H2O." [] synonym: "C2H2O" RELATED FORMULA [Beilstein:] synonym: "InChI=1/C2H2O/c1-2-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEYNNFDAPPGST-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "O1C=C1" RELATED SMILES [ChEBI:] synonym: "oxirene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1236346 "Beilstein Registry Number" xref: ChemIDplus:157-18-6 "CAS Registry Number" xref: NIST Chemistry WebBook:157-18-6 "CAS Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:30975 name: chalcose def: "A dideoxyhexose that has formula C7H14O4." [] synonym: "4,6-dideoxy-3-O-methyl-D-glucose" RELATED [ChEBI:] synonym: "4,6-dideoxy-3-O-methyl-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])([C@@]([H])(C)O)[C@]([H])(OC)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFQHDCDVJNGLLP-VQVTYTSYBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1859061 "Beilstein Registry Number" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:30976 name: thiirene def: "A monocyclic heteroarene that has formula C2H2S." [] synonym: "C2H2S" RELATED FORMULA [Beilstein:] synonym: "InChI=1/C2H2S/c1-2-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTQAPFZZCXWQNQ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "S1C=C1" RELATED SMILES [ChEBI:] synonym: "thiirene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1304471 "Beilstein Registry Number" xref: Gmelin:239545 "Gmelin Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38106 ! organosulfur heterocyclic compound is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:30977 name: thiirane def: "A saturated organic heteromonocyclic parent that has formula C2H4S." [] synonym: "2,3-dihydrothiirene" RELATED [NIST Chemistry WebBook:] synonym: "C1CS1" RELATED SMILES [ChEBI:] synonym: "C2H4S" RELATED FORMULA [Beilstein:] synonym: "ethylene sulfide" RELATED [NIST Chemistry WebBook:] synonym: "ethylene sulphide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H4S/c1-2-3-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VOVUARRWDCVURC-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "thiacyclopropane" RELATED [NIST Chemistry WebBook:] synonym: "thiirane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:102379 "Beilstein Registry Number" xref: ChemIDplus:420-12-2 "CAS Registry Number" xref: Gmelin:1278 "Gmelin Registry Number" xref: NIST Chemistry WebBook:420-12-2 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent [Term] id: CHEBI:30978 name: oxazirene def: "A monocyclic heteroarene that has formula CHNO." [] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CHNO/c1-2-3-1/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=TYCZWVSOBCRZOB-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O1C=N1" RELATED SMILES [ChEBI:] synonym: "oxazirene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1209286 "Beilstein Registry Number" xref: Gmelin:647262 "Gmelin Registry Number" xref: Gmelin:647264 "Gmelin Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:30979 name: tris(2,2'-bipyridine)iron(2+) def: "An iron coordination entity that has formula C30H24FeN6." [] synonym: "[Fe(bpy)3](2+)" RELATED [IUPAC:] synonym: "[FeDipy3](2+)" RELATED [MolBase:] synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1" RELATED SMILES [ChEBI:] synonym: "C30H24FeN6" RELATED FORMULA [Beilstein:] synonym: "InChI=1/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IXBAONBNPIGDAJ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "tris(2,2'-bipyridine)iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2,2'-bipyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:8534 "Gmelin Registry Number" xref: MolBase:38 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:3098 name: bile acid def: "Any member of a group of steroid carboxylic acids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine." [] synonym: "Bile acid" EXACT [KEGG COMPOUND:] synonym: "bile acids" RELATED [ChEBI:] synonym: "Bile salt" RELATED [KEGG COMPOUND:] synonym: "Gallensaeure" RELATED [ChEBI:] synonym: "Gallensaeuren" RELATED [ChEBI:] xref: KEGG COMPOUND:C01558 "KEGG COMPOUND" is_a: CHEBI:24663 ! hydroxy-5beta-cholanic acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36078 ! cholanoid [Term] id: CHEBI:30980 name: D-diginose def: "A deoxygalactose that has formula C7H14O4." [] synonym: "2,6-dideoxy-3-O-methyl-D-galactose" RELATED [ChEBI:] synonym: "2,6-dideoxy-3-O-methyl-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYBREOSJSERKM-QYNIQEEDBY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1722803 "Beilstein Registry Number" is_a: CHEBI:23622 ! deoxygalactose [Term] id: CHEBI:30981 name: digitoxose def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "2,6-Dideoxy-D-altrose" RELATED [ChemIDplus:] synonym: "2,6-dideoxy-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:] synonym: "D-Digitoxose" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFRNGYBHLBCMB-NGJCXOISBQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:527-52-6 "CAS Registry Number" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:30982 name: tris(2,2'-bipyridine)iron(3+) def: "An iron coordination entity that has formula C30H24FeN6." [] synonym: "[Fe(bpy)3](3+)" RELATED [IUPAC:] synonym: "[FeDipy3](3+)" RELATED [MolBase:] synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe+3]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1" RELATED SMILES [ChEBI:] synonym: "C30H24FeN6" RELATED FORMULA [Beilstein:] synonym: "InChI=1/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=SHUNKGFUEKAKEC-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "tris(2,2'-bipyridine)iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2,2'-bipyridine)iron(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:8535 "Gmelin Registry Number" xref: MolBase:39 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30983 name: evalose def: "A deoxymannose that has formula C7H14O5." [] synonym: "6-deoxy-3-C-methyl-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@](C)(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C7H14O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWWDAEYRNORHRF-DBRKOABJBM" RELATED InChIKey [ChEBI:] is_a: CHEBI:33983 ! deoxymannose [Term] id: CHEBI:30984 name: evernitrose def: "A trideoxyhexose that has formula C8H15NO5." [] synonym: "2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitro-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@](C)([N+]([O-])=O)[C@@]([H])(OC)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C8H15NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3/t6-,7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHIGNXGXYIRVBL-FXQIFTODBH" RELATED InChIKey [ChEBI:] is_a: CHEBI:50191 ! trideoxyhexose [Term] id: CHEBI:30985 name: 4,4'-bipyridine def: "A bipyridine that has formula C10H8N2." [] synonym: "4,4'-bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-bipyridyl" RELATED [ChemIDplus:] synonym: "4,4'-bpy" RELATED [IUPAC:] synonym: "4,4'-dipyridine" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "4,4-Bipyridin" RELATED [ChEBI:] synonym: "4-(4-pyridyl)pyridine" RELATED [ChemIDplus:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cc(ccn1)-c1ccncc1" RELATED SMILES [ChEBI:] synonym: "gamma,gamma'-bipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "gamma,gamma'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWVTWFVJZLCBMC-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:113176 "Beilstein Registry Number" xref: ChemIDplus:553-26-4 "CAS Registry Number" xref: Gmelin:3759 "Gmelin Registry Number" xref: NIST Chemistry WebBook:553-26-4 "CAS Registry Number" is_a: CHEBI:35545 ! bipyridine [Term] id: CHEBI:30986 name: frequentin def: "An antibiotic produced by Penicillium frequentans Westling." [] synonym: "(1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\\C=C\\C=C\\CCC" RELATED SMILES [ChEBI:] synonym: "C14H20O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10?,11-,12+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHZVWXOKIRZLCJ-RVZXZRSKBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2621429 "Beilstein Registry Number" xref: ChemIDplus:29119-03-7 "CAS Registry Number" is_a: CHEBI:24693 ! hydroxycyclohexanone is_a: CHEBI:49319 ! carbocyclic antibiotic [Term] id: CHEBI:30987 name: 1-aminocyclopropylphosphonic acid synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WKCJTSHOKDLADL-JYEHRPOACS" RELATED InChIKey [ChEBI:] synonym: "NC1(CC1)P(O)(O)=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:44976 ! phosphonic acid relationship: is_conjugate_acid_of CHEBI:44158 ! 1-aminocyclopropylphosphonate(1-) [Term] id: CHEBI:30989 name: 1-aminocyclopropylphosphonate(2-) synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-2/fC3H6NO3P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKCJTSHOKDLADL-LUNPBFOICF" RELATED InChIKey [ChEBI:] synonym: "NC1(CC1)P([O-])([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:16215 ! phosphonate(2-) relationship: is_conjugate_base_of CHEBI:44158 ! 1-aminocyclopropylphosphonate(1-) [Term] id: CHEBI:30990 name: isopanose def: "A trisaccharide that has formula C18H32O16." [] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOMCONPAMXXLBX-MQHGYYCBBK" RELATED InChIKey [ChEBI:] synonym: "Maltosaccharide" RELATED [KEGG COMPOUND:] is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:30991 name: tris(ethylenediamine)iron(3+) def: "An ethylenediamine derivative that has formula C6H24FeN6." [] synonym: "[Fe(en)3](3+)" RELATED [IUPAC:] synonym: "[FeEn3](3+)" RELATED [MolBase:] synonym: "[H][N]1([H])CC[N]([H])([H])[Fe+3]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]" RELATED SMILES [ChEBI:] synonym: "C6H24FeN6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C2H8N2.Fe/c3*3-1-2-4;/h3*1-4H2;/q;;;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=NLOZXXSIEHRGPX-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "tris(ethylenediamine)iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(ethylenediamine)iron(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:985414 "Gmelin Registry Number" xref: MolBase:112 "MolBase" is_a: CHEBI:31577 ! ethylenediamine derivatives is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30992 name: ferrate(2-) def: "An iron coordination entity that has formula FeO4." [] synonym: "[FeO4](2-)" RELATED [MolBase:] synonym: "[O-][Fe]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "FeO4" RELATED FORMULA [ChEBI:] synonym: "FeO4(2-)" RELATED [IUPAC:] synonym: "ferrate(VI)" RELATED [ChEBI:] synonym: "InChI=1/Fe.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGBDPAYTQGQHEW-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "tetraoxidoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidoferrate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2055 "Gmelin Registry Number" xref: MolBase:18 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30993 name: ferrate(3-) def: "An iron coordination entity that has formula FeO4." [] synonym: "[FeO4](3-)" RELATED [ChEBI:] synonym: "[O-][Fe]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "FeO4" RELATED FORMULA [Beilstein:] synonym: "FeO4(3-)" RELATED [IUPAC:] synonym: "ferrate(V)" RELATED [ChEBI:] synonym: "InChI=1/Fe.4O/q;;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZOPKHVTKRHINU-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "tetraoxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidoferrate(V)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2054 "Gmelin Registry Number" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30994 name: pentaaquanitrosyliron(2+) def: "An iron coordination entity that has formula H10FeNO6." [] synonym: "[Fe(NO)(OH2)5](2+)" RELATED [MolBase:] synonym: "[H][O]([H])[Fe++](N=O)([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "H10FeNO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Fe.NO.5H2O/c;1-2;;;;;/h;;5*1H2/q+3;-1;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SPCCOGFQLIOSPC-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "pentaaquanitrosyliron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaaquanitrosyliron(II)" EXACT IUPAC_NAME [IUPAC:] xref: MolBase:331 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30996 name: lactosediamine def: "An amino disaccharide that has formula C12H24N2O9." [] synonym: "2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)[C@]([H])(O)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUALREFPJJODHZ-WELRSGGNBN" RELATED InChIKey [ChEBI:] synonym: "LacdiN" RELATED [JCBN:] is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:30997 name: levoglucosan def: "An anhydrohexose that has formula C6H10O5." [] synonym: "1,6-anhydro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Anhydro-beta-D-glucose" RELATED [ChemIDplus:] synonym: "1,6-Anhydro-beta-glucopyranose" RELATED [ChemIDplus:] synonym: "C6H10O5" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWNIBLMWSKIRAT-VFUOTHLCBX" RELATED InChIKey [ChEBI:] synonym: "Leucoglucosan" RELATED [ChemIDplus:] synonym: "O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:80998 "Beilstein Registry Number" xref: ChemIDplus:498-07-7 "CAS Registry Number" xref: NIST Chemistry WebBook:498-07-7 "CAS Registry Number" is_a: CHEBI:22557 ! anhydrohexose [Term] id: CHEBI:30998 name: amminepentacyanoferrate(3-) def: "An iron coordination entity that has formula C5H3FeN6." [] synonym: "(OC-6-22)-amminepentakis(cyano-C)ferrate(3-)" RELATED [ChemIDplus:] synonym: "[Fe(CN)5(NH3)](3-)" RELATED [MolBase:] synonym: "[H][N]([H])([H])[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "amminepentacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "amminepentacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "amminepentacyanoferrate(3-)" EXACT [IUPAC:] synonym: "amminepentacyanoferrate(II)" RELATED [IUPAC:] synonym: "C5H3FeN6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/5CN.Fe.H3N/c5*1-2;;/h;;;;;;1H3/q;;;;;-3;" RELATED InChI [ChEBI:] synonym: "InChIKey=WMAIYLSNHFAPPT-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13717-31-2 "CAS Registry Number" xref: Gmelin:3760 "Gmelin Registry Number" xref: MolBase:242 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30999 name: levoglucosenone def: "A deoxyketohexose that has formula C6H6O3." [] synonym: "(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one" RELATED [ChemIDplus:] synonym: "(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HITOXZPZGPXYHY-UJURSFKZBB" RELATED InChIKey [ChEBI:] synonym: "O=C1C=C[C@H]2CO[C@@H]1O2" RELATED SMILES [ChEBI:] xref: ChemIDplus:37112-31-5 "CAS Registry Number" xref: Patent:US5041566 "Patent" is_a: CHEBI:22557 ! anhydrohexose is_a: CHEBI:24965 ! deoxyketohexose [Term] id: CHEBI:31 name: (+)-menthone def: "A menthone that has formula C10H18O." [] synonym: "(+)-Menthone" EXACT [KEGG COMPOUND:] synonym: "(1S,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2R,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-DTWKUNHWBG" RELATED InChIKey [ChEBI:] xref: Beilstein:2041367 "Beilstein Registry Number" xref: Beilstein:5245020 "Beilstein Registry Number" xref: ChemIDplus:3391-87-5 "CAS Registry Number" xref: KEGG COMPOUND:3391-87-5 "CAS Registry Number" xref: KEGG COMPOUND:C11390 "KEGG COMPOUND" is_a: CHEBI:36503 ! menthone relationship: is_enantiomer_of CHEBI:15410 ! (-)-menthone [Term] id: CHEBI:31000 name: docosan-1-ol def: "A fatty alcohol that has formula C22H46O." [] synonym: "1-docosanol" RELATED [ChemIDplus:] synonym: "Abreva" RELATED [ChemIDplus:] synonym: "behenic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "behenyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C22H46O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "docosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "docosanol" RELATED [ChemIDplus:] synonym: "docosyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NOPFSRXAKWQILS-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "n-docosanol" RELATED [ChemIDplus:] synonym: "Tadenan" RELATED [ChemIDplus:] xref: Beilstein:1770470 "Beilstein Registry Number" xref: ChemIDplus:30303-65-2 "CAS Registry Number" xref: ChemIDplus:661-19-8 "CAS Registry Number" xref: LIPID MAPS:LMFA05000008 "LIPID MAPS instance" xref: NIST Chemistry WebBook:661-19-8 "CAS Registry Number" is_a: CHEBI:24026 ! fatty alcohol relationship: has_parent_hydride CHEBI:46050 ! docosane [Term] id: CHEBI:31001 name: montanic acid def: "A very long-chain fatty acid that has formula C28H56O2." [] synonym: "C28H56O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]26-COOH" RELATED [IUPAC:] synonym: "InChI=1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTOPWMOLSKOLTQ-PKRZOPRNCO" RELATED InChIKey [ChEBI:] synonym: "n-octacosanoic acid" RELATED [ChEBI:] synonym: "octacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosoic acid" RELATED [ChEBI:] xref: Beilstein:1801616 "Beilstein Registry Number" xref: ChemIDplus:506-48-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01010028 "LIPID MAPS instance" is_a: CHEBI:27283 ! very long-chain fatty acid relationship: is_conjugate_acid_of CHEBI:31002 ! montanate [Term] id: CHEBI:31002 name: montanate def: "A very long-chain fatty acid anion that has formula C28H55O2." [] synonym: "C28H55O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]26-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1/fC28H55O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTOPWMOLSKOLTQ-SKNDFDICCY" RELATED InChIKey [ChEBI:] synonym: "octacosanoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:31001 ! montanic acid [Term] id: CHEBI:31003 name: melissic acid def: "A very long-chain fatty acid that has formula C30H60O2." [] synonym: "1-triacontanoic acid" RELATED [ChemIDplus:] synonym: "C30H60O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]28-COOH" RELATED [IUPAC:] synonym: "InChI=1/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHOCUJPBKOZGJD-VJSLDGLSCY" RELATED InChIKey [ChEBI:] synonym: "melissic acid" EXACT [ChemIDplus:] synonym: "n-triacontanoic acid" RELATED [ChemIDplus:] synonym: "triacontanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "triacontoic acid" RELATED [ChEBI:] xref: Beilstein:1803689 "Beilstein Registry Number" xref: ChemIDplus:506-50-3 "CAS Registry Number" xref: Gmelin:1622816 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01010030 "LIPID MAPS instance" is_a: CHEBI:27283 ! very long-chain fatty acid relationship: is_conjugate_acid_of CHEBI:31004 ! melissate [Term] id: CHEBI:31004 name: melissate def: "A very long-chain fatty acid anion that has formula C30H59O2." [] synonym: "C30H59O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]28-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1/fC30H59O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHOCUJPBKOZGJD-OTJLSMKBCH" RELATED InChIKey [ChEBI:] synonym: "triacontanoate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:383247 "Gmelin Registry Number" is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:31003 ! melissic acid [Term] id: CHEBI:31005 name: manninotriose def: "A trisaccharide that has formula C18H32O16." [] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu" RELATED [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWBNHMXJMCXLU-YRBKNLIBBK" RELATED InChIKey [ChEBI:] synonym: "Manninotriose" EXACT [KEGG COMPOUND:] synonym: "O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose" RELATED [ChemIDplus:] xref: ChemIDplus:13382-86-0 "CAS Registry Number" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:31006 name: triacontane def: "An alkane that has formula C30H62." [] synonym: "C30H62" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]28-CH3" RELATED [IUPAC:] synonym: "InChI=1/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTPJDDICSTXJX-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "n-triacontane" RELATED [NIST Chemistry WebBook:] synonym: "triacontane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1777281 "Beilstein Registry Number" xref: ChemIDplus:638-68-6 "CAS Registry Number" xref: NIST Chemistry WebBook:638-68-6 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:31007 name: octafluorocyclobutane alt_id: CHEBI:598262 def: "A fluorocarbon that has formula C4F8." [] synonym: "1,1,2,2,3,3,4,4-octafluorocyclobutane" RELATED [NIST Chemistry WebBook:] synonym: "C4F8" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "Freon 318" RELATED [NIST Chemistry WebBook:] synonym: "Freon C 318" RELATED [NIST Chemistry WebBook:] synonym: "Freon C-318" RELATED [ChemIDplus:] synonym: "InChI=1/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" RELATED InChI [ChEBI:] synonym: "InChIKey=BCCOBQSFUDVTJQ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "octafluorocyclobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluorocyclobutane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1909266 "Beilstein Registry Number" xref: ChemIDplus:115-25-3 "CAS Registry Number" xref: Gmelin:131113 "Gmelin Registry Number" xref: NIST Chemistry WebBook:115-25-3 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:30377 ! cyclobutane [Term] id: CHEBI:31009 name: cerotic acid alt_id: CHEBI:603461 def: "A straight-chain saturated fatty acid that has formula C26H52O2." [] synonym: "C26H52O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "ceratinic acid" RELATED [NIST Chemistry WebBook:] synonym: "cerinic acid" RELATED [NIST Chemistry WebBook:] synonym: "cerotic acid" EXACT [NIST Chemistry WebBook:] synonym: "CH3-[CH2]24-COOH" RELATED [IUPAC:] synonym: "hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacosoic acid" RELATED [ChEBI:] synonym: "InChI=1/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMHIUKTWLZUKEX-LELJVTLKCJ" RELATED InChIKey [ChEBI:] synonym: "n-hexacosanoic acid" RELATED [ChEBI:] xref: Beilstein:1799681 "Beilstein Registry Number" xref: ChemIDplus:506-46-7 "CAS Registry Number" xref: Gmelin:374172 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01010026 "LIPID MAPS instance" xref: NIST Chemistry WebBook:506-46-7 "CAS Registry Number" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:31013 ! cerotate [Term] id: CHEBI:31010 name: mycarose def: "A dideoxyhexose that has formula C7H14O4." [] synonym: "2,6-dideoxy-3-C-methyl-L-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Epi-axenose" RELATED [ChemIDplus:] synonym: "[H]C([H])(C=O)[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3/t5-,6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYAQWANEOPJVEY-LYFYHCNIBT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6032-92-4 "CAS Registry Number" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:31011 name: valerate alt_id: CHEBI:14751 alt_id: CHEBI:25890 def: "A short-chain fatty acid anion that has formula C5H9O2." [] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]3-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1/fC5H9O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQPDZGIKBAWPEJ-KYKHXDEHCC" RELATED InChIKey [ChEBI:] synonym: "pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentanoic acid, ion(1-)" RELATED [ChemIDplus:] xref: Beilstein:3903735 "Beilstein Registry Number" xref: ChemIDplus:10023-74-2 "CAS Registry Number" xref: Gmelin:325619 "Gmelin Registry Number" is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion relationship: is_conjugate_base_of CHEBI:17418 ! valeric acid [Term] id: CHEBI:31012 name: noviose def: "A deoxyhexose that has formula C8H16O5." [] synonym: "(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal" RELATED [IUPAC:] synonym: "6-deoxy-5-C-methyl-4-O-methyl-L-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](O)(C=O)[C@]([H])(O)[C@@]([H])(OC)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C-5,C-5,O-4-trimethyl-L-lyxose" RELATED [ChEBI:] synonym: "C8H16O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXFVJCLMUVIKKX-LYFYHCNIBS" RELATED InChIKey [ChEBI:] xref: Beilstein:1707604 "Beilstein Registry Number" is_a: CHEBI:23628 ! deoxyhexose relationship: has_functional_parent CHEBI:28480 ! L-lyxose [Term] id: CHEBI:31013 name: cerotate def: "A very long-chain fatty acid anion that has formula C26H51O2." [] synonym: "C26H51O2" RELATED FORMULA [Gmelin:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "cerotate" EXACT [CBN:] synonym: "CH3-[CH2]24-COO(-)" RELATED [IUPAC:] synonym: "hexacosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1/fC26H51O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMHIUKTWLZUKEX-UZWQXBFRCE" RELATED InChIKey [ChEBI:] xref: Gmelin:374171 "Gmelin Registry Number" is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:31009 ! cerotic acid [Term] id: CHEBI:31014 name: lignocerate def: "A very long-chain fatty acid anion that has formula C24H47O2." [] synonym: "C24H47O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]22-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1/fC24H47O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZZGJDVWLFXDLK-ZZHQJFHMCZ" RELATED InChIKey [ChEBI:] synonym: "lignocerate" EXACT [CBN:] synonym: "tetracosanoate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:373325 "Gmelin Registry Number" is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:28866 ! lignoceric acid [Term] id: CHEBI:31015 name: lignoceroyl group synonym: "C24H47O" RELATED FORMULA [Beilstein:] synonym: "CH3-[CH2]22-CO-" RELATED [IUPAC:] synonym: "Lig" RELATED [CBN:] synonym: "lignoceroyl" RELATED [CBN:] synonym: "tetracosanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:28866 ! lignoceric acid [Term] id: CHEBI:31016 name: melissoyl group synonym: "C30H59O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]28-CO-" RELATED [IUPAC:] synonym: "triacontanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:31003 ! melissic acid [Term] id: CHEBI:31028 name: (-)-epiafzelechin def: "A catechin derivative having (2R,3R)-configuration." [] synonym: "(-)-Epiafzelechin" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2-(4-hydroxyphenyl)chromane-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "epi-Afzelechin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSYUFYQTACJFML-UKRRQHHQBG" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:4236089 "Beilstein Registry Number" xref: KEGG COMPOUND:C12128 "KEGG COMPOUND" is_a: CHEBI:23053 ! catechin [Term] id: CHEBI:3103 name: bilobalide synonym: "CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@H](O)[C@]123" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOLPUWBMSBJXER-YDGSQGCIBQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:31030 name: (-)-tortuosamine def: "5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum)." [] synonym: "(-)-Tortuosamine" EXACT [KEGG COMPOUND:] synonym: "2-[(6S)-6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFRVOGLOHJOHAY-HXUWFJFHBN" RELATED InChIKey [ChEBI:] synonym: "Tortuosamine" RELATED [KEGG COMPOUND:] xref: Beilstein:8075592 "Beilstein Registry Number" xref: KEGG COMPOUND:C12260 "KEGG COMPOUND" is_a: CHEBI:26509 ! quinoline alkaloid is_a: CHEBI:50942 ! heterocyclic natural product [Term] id: CHEBI:31035 name: 1,2-bis(4-hydroxyphenyl)propan-2-ol def: "A secondary alcohol that has formula C15H16O3." [] synonym: "1,2-Bis(4-hydroxyphenyl)-2-propanol" RELATED [KEGG COMPOUND:] synonym: "4,4'-(2-hydroxypropane-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODPHPWGPPAECAJ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:154928-56-0 "CAS Registry Number" xref: KEGG COMPOUND:C13629 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols is_a: CHEBI:35681 ! secondary alcohol [Term] id: CHEBI:31036 name: 4-[2-(allyloxy)vinyl]-1,2-dimethoxybenzene def: "A dimethoxybenzene that has formula C13H16O3." [] synonym: "1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene" RELATED [KEGG COMPOUND:] synonym: "1,2-dimethoxy-4-[2-(prop-2-en-1-yloxy)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(\\C=C\\OCC=C)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=LLOQMOYWWWKULV-VQHVLOKHBH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12263 "KEGG COMPOUND" is_a: CHEBI:51681 ! dimethoxybenzene [Term] id: CHEBI:31038 name: 1,3,5-trimethoxybenzene def: "Benzene in which the hydrogens at positions 1, 3, and 5 are substituted by methoxy groups." [] synonym: "1,3,5-trimethoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)cc(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKUDPHPHKOZXCD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "phloroglucinol trimethyl ether" RELATED [ChemIDplus:] synonym: "sym-trimethoxybenzene" RELATED [ChemIDplus:] xref: Beilstein:1307993 "Beilstein Registry Number" xref: ChemIDplus:621-23-8 "CAS Registry Number" xref: KEGG DRUG:621-23-8 "CAS Registry Number" xref: KEGG DRUG:D01792 "KEGG DRUG" xref: NIST Chemistry WebBook:621-23-8 "CAS Registry Number" is_a: CHEBI:51683 ! methoxybenzene [Term] id: CHEBI:31039 name: 1,3-dimethylisoquinoline-6,8-diol def: "Isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups." [] synonym: "1,3-Dimethyl-6,8-isoquinolinediol" RELATED [KEGG COMPOUND:] synonym: "1,3-dimethylisoquinoline-6,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8-dihydroxy-1,3-dimethylisoquinoline" RELATED [ChEBI:] synonym: "C11H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2cc(O)cc(O)c2c(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFCOBHKSUZDTLE-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1454129 "Beilstein Registry Number" xref: KEGG COMPOUND:C12345 "KEGG COMPOUND" is_a: CHEBI:24923 ! isoquinolinol [Term] id: CHEBI:3104 name: 5-[(8Z)-pentadec-8-enyl]resorcinol alt_id: CHEBI:543273 alt_id: CHEBI:545536 alt_id: CHEBI:582529 alt_id: CHEBI:583269 alt_id: CHEBI:602507 alt_id: CHEBI:605356 def: "A 5-alkenylresorcinol that has formula C21H34O2." [] synonym: "5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol" RELATED [KEGG COMPOUND:] synonym: "Bilobol" RELATED [KEGG COMPOUND:] synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C/CCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=TUGAUFMQYWZJAB-FPLPWBNLBC" RELATED InChIKey [ChEBI:] xref: Beilstein:1987389 "Beilstein Registry Number" xref: KEGG COMPOUND:22910-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C10770 "KEGG COMPOUND" is_a: CHEBI:52730 ! 5-alkenylresorcinol [Term] id: CHEBI:31042 name: 4-(1-hydroxyethyl)phenol alt_id: CHEBI:542862 def: "A phenol that has formula C8H10O2." [] synonym: "1-(4'-Hydroxyphenyl)ethanol" RELATED [KEGG COMPOUND:] synonym: "4-(1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-alpha-methyl-benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-alpha-methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PMRFBLQVGJNGLU-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2380-91-8 "CAS Registry Number" xref: KEGG COMPOUND:2380-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C13638 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:31046 name: 2-hydroxyhexano-6-lactone def: "An epsilon-lactone that has formula C6H10O3." [] synonym: "1-Oxa-2-oxo-3-hydroxycycloheptane" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HUFRMAUWIZDZIJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "OC1CCCCOC1=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:80816-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C12314 "KEGG COMPOUND" is_a: CHEBI:50239 ! epsilon-lactone relationship: has_parent_hydride CHEBI:49106 ! oxepane [Term] id: CHEBI:31062 name: 19-hydroxy-8-O-methyltetrangulol def: "A tetraphene that has formula C20H14O5." [] synonym: "1-hydroxy-3-(hydroxymethyl)-8-methoxybenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1-hydroxy-3-(hydroxymethyl)-8-methoxytetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Hydroxy-8-O-methyltetrangulol" EXACT [KEGG COMPOUND:] synonym: "C20H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IWDFTRSGZDSLDE-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12400 "KEGG COMPOUND" is_a: CHEBI:51067 ! tetraphenes relationship: has_functional_parent CHEBI:32212 ! tetrangulol [Term] id: CHEBI:31063 name: 19-hydroxytetrangulol def: "A tetraphene that has formula C19H12O5." [] synonym: "1,8-dihydroxy-3-(hydroxymethyl)benzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1,8-dihydroxy-3-(hydroxymethyl)tetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Hydroxytetrangulol" EXACT [KEGG COMPOUND:] synonym: "C19H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPPVCGOBYRQSAG-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C12399 "KEGG COMPOUND" is_a: CHEBI:51067 ! tetraphenes relationship: has_functional_parent CHEBI:32212 ! tetrangulol [Term] id: CHEBI:31069 name: 2,3,5-trichloro-cis,cis-muconic acid def: "A trichloromuconic acid that has formula C6H3Cl3O4." [] synonym: "(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-IYPPFPBKDC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C12833 "KEGG COMPOUND" is_a: CHEBI:38448 ! trichloromuconic acid relationship: has_functional_parent CHEBI:16508 ! cis,cis-muconic acid relationship: is_conjugate_acid_of CHEBI:38427 ! 2,3,5-trichloro-cis,cis-muconate(1-) [Term] id: CHEBI:31074 name: 2,5-dichloro-4-oxohex-2-enedioic acid synonym: "[H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PLPVRWUZGSFJJB-QIQUEDJNCU" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:19672 ! 4-oxohex-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:19373 ! 2,5-dichloro-4-oxohex-2-enedioate [Term] id: CHEBI:31080 name: 2-hydroxy-2,3-dihydrogenistein def: "An isoflavanone that has formula C15H12O6." [] synonym: "2,5,7,4'-tetrahydroxyisoflavanol" RELATED [ChEBI:] synonym: "2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,7-trihydroxy-3-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:] synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQOJAGBSKPHQOG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:8074688 "Beilstein Registry Number" xref: KEGG COMPOUND:C12631 "KEGG COMPOUND" is_a: CHEBI:38741 ! isoflavanones relationship: is_conjugate_acid_of CHEBI:58636 ! 2-hydroxy-2,3-dihydrogenistein-7-olate [Term] id: CHEBI:31082 name: 2-hydroxy-6-oxonona-2,4,7-trienedioic acid def: "A nonatrienedicarboxylic acid that has formula C9H8O6." [] synonym: "2-Hydroxy-6-ketononatrienedioate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioic acid" RELATED [UniProt:] synonym: "2-hydroxy-6-oxonona-2,4,7-trienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYZUFKKTYNLB-ROUYVKNBCC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12624 "KEGG COMPOUND" is_a: CHEBI:49264 ! nonatrienedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:58637 ! 2-hydroxy-6-oxonona-2,4,7-trienedioate [Term] id: CHEBI:31084 name: 2-iodo-6-methoxyphenol def: "An organoiodine compound that has formula C7H7IO2." [] synonym: "2-Iodo-6-methoxyphenol" EXACT [KEGG COMPOUND:] synonym: "2-iodo-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7IO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(I)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WPCCNGLWDCQRSM-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:5503080 "Beilstein Registry Number" xref: KEGG COMPOUND:C12251 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols is_a: CHEBI:37142 ! organoiodine compound [Term] id: CHEBI:31085 name: 2-methylserotonin alt_id: CHEBI:102010 def: "A tryptamine that has formula C11H14N2O." [] synonym: "2-Me 5-HT" RELATED [KEGG COMPOUND:] synonym: "2-methyl-5-HT" RELATED [IUPHAR:] synonym: "2-Methyl-5-hydroxytryptamine" RELATED [KEGG COMPOUND:] synonym: "2-methylserotonin" EXACT [ChemIDplus:] synonym: "3-(2-aminoethyl)-2-methyl-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1[nH]c2ccc(O)cc2c1CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WYWNEDARFVJQSG-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:7670 "Beilstein Registry Number" xref: ChemIDplus:78263-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C13665 "KEGG COMPOUND" is_a: CHEBI:27162 ! tryptamines relationship: has_functional_parent CHEBI:28790 ! serotonin relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:31087 name: 2-phytyl-1,4-naphthoquinone synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDYIPZFWVJJQJF-KQPZCCJBBB" RELATED InChIKey [ChEBI:] is_a: CHEBI:26106 ! phylloquinones [Term] id: CHEBI:3110 name: biotinyl-5'-AMP def: "A biotin that has formula C20H28N7O9PS." [] synonym: "5'-O-[hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CS[C@@H](CCCCC(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "Biotinyl-5'-AMP" EXACT [KEGG COMPOUND:] synonym: "C20H28N7O9PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1/f/h25-26,32H,21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UTQCSTJVMLODHM-CCOJNFOGDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05921 "KEGG COMPOUND" is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate is_a: CHEBI:51570 ! biotins relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:31116 name: 3-hexaprenyl-4-hydroxybenzoic acid def: "A monohydroxybenzoic acid that has formula C37H54O3." [] synonym: "(all-E)-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid" RELATED [ChEBI:] synonym: "C37H54O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+/f/h39H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKMQQQABIGIHGL-ASCXXEMWDA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:65848-03-5 "CAS Registry Number" xref: KEGG COMPOUND:C13425 "KEGG COMPOUND" is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:3112 name: biperiden alt_id: CHEBI:251063 def: "N-Propylpiperidine in which the methyl hydrogens are substituted by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease." [] synonym: "1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol" RELATED [ChEMBL:] synonym: "alpha-5-norbornen-2-yl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:] synonym: "alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol" RELATED [ChEBI:] synonym: "biperiden" RELATED INN [ChemIDplus:] synonym: "biperidene" RELATED INN [ChemIDplus:] synonym: "biperideno" RELATED INN [ChemIDplus:] synonym: "biperidenum" RELATED INN [ChemIDplus:] synonym: "C21H29NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YSXKPIUOCJLQIE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:290038 "Beilstein Registry Number" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChemIDplus:514-65-8 "CAS Registry Number" xref: DrugBank:DB00810 "DrugBank" xref: KEGG COMPOUND:C07941 "KEGG COMPOUND" xref: KEGG DRUG:D00779 "KEGG DRUG" xref: NIST Chemistry WebBook:514-65-8 "CAS Registry Number" xref: Patent:US2789110 "Patent" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50370 ! parasympatholytic [Term] id: CHEBI:31121 name: 4'''-demalonylsalvianin def: "An anthocyanin cation that has formula C39H39O21." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4'''-Demalonylsalvianin" EXACT [KEGG COMPOUND:] synonym: "C39H39O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1/fC39H39O21/h40-44H/q+1/b8-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=HWGACSBPJIKSNP-QVWBGREPDQ" RELATED InChIKey [ChEBI:] synonym: "Monodemalonylsalvianin" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)" RELATED [ChEBI:] xref: Beilstein:4645651 "Beilstein Registry Number" xref: KEGG COMPOUND:168753-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C12641 "KEGG COMPOUND" is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:25863 ! pelargonidin relationship: is_conjugate_acid_of CHEBI:58638 ! 4'''-demalonylsalvianin(1-) [Term] id: CHEBI:31128 name: 4-hydroxyphenyl acetate def: "An acetate ester that has formula C8H8O3." [] synonym: "1,4-Benzenediol, monoacetate" RELATED [ChemIDplus:] synonym: "4-hydroxyphenyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenyl acetate" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetate" RELATED [ChemIDplus:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Oc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "hydroquinone monoacetate" RELATED [ChEBI:] synonym: "InChI=1/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HBMCQTHGYMTCOF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:1940871 "Beilstein Registry Number" xref: ChemIDplus:3233-32-7 "CAS Registry Number" xref: KEGG COMPOUND:3233-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C13636 "KEGG COMPOUND" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:17594 ! hydroquinone [Term] id: CHEBI:31132 name: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid def: "An ureidocarboxylic acid that has formula C5H6N4O5." [] synonym: "4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H6N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/f/h7,9-10H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKYNCPIXMNTRQ-ASSJIHEUCM" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NC1=NC(=O)NC1(O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C12248 "KEGG COMPOUND" is_a: CHEBI:49052 ! ureidocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58639 ! 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate [Term] id: CHEBI:31133 name: 5-hydroxybisphenol A synonym: "4-[1-(4-hydroxyphenyl)-1-methylethyl]benzene-1,2-diol" RELATED [IUPAC:] synonym: "4-[2-(4-hydroxyphenyl)propan-2-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxybisphenol" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxybisphenol A" EXACT [KEGG COMPOUND:] synonym: "BPA catechol" RELATED [ChEBI:] synonym: "BPAcatechol" RELATED [KEGG COMPOUND:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "catechol-BPA" RELATED [ChEBI:] synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YGFAMQHMUSBLBC-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:79371-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C13626 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33216 ! bisphenol A [Term] id: CHEBI:31136 name: 5-hydroxyferuloyl-CoA def: "Coenzyme A S-acylated with 3-(3,4-dihydroxy-5-methoxyphenyl)propenoic acid." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxy-5-methoxycinnamoyl-CoA" RELATED [ChEBI:] synonym: "5-Hydroxyferuloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "5-hydroxyferuloyl-coenzyme A" RELATED [ChemIDplus:] synonym: "C31H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1/f/h33-34,46-47,49,51H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ILSPFIPSQSFPCN-NDSNPGNJDV" RELATED InChIKey [ChEBI:] synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-CoA" RELATED [ChEBI:] synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-coenzyme A" RELATED [ChEBI:] synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-CoA" RELATED [ChEBI:] synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-coenzyme A" RELATED [ChEBI:] xref: ChemIDplus:59862-14-5 "CAS Registry Number" xref: KEGG COMPOUND:59862-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C12203 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:20582 ! 5-hydroxyferulic acid [Term] id: CHEBI:31145 name: 8-O-methyltetrangulol def: "A tetraphene that has formula C20H14O4." [] synonym: "1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1-hydroxy-8-methoxy-3-methyltetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-O-Methyltetrangulol" EXACT [KEGG COMPOUND:] synonym: "C20H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YCYXQISGHUDFRO-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12398 "KEGG COMPOUND" is_a: CHEBI:51067 ! tetraphenes relationship: has_functional_parent CHEBI:32212 ! tetrangulol [Term] id: CHEBI:31157 name: (+)-abscisic aldehyde def: "An abscisic aldehyde that has formula C15H20O3." [] synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "Abscisic aldehyde" RELATED [KEGG COMPOUND:] synonym: "abscisic aldehyde" RELATED [UniProt:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKWDZWVHUIUAM-KICRZJJPBU" RELATED InChIKey [ChEBI:] xref: Beilstein:2506041 "Beilstein Registry Number" xref: KEGG COMPOUND:C13455 "KEGG COMPOUND" is_a: CHEBI:22144 ! abscisic aldehyde relationship: is_enantiomer_of CHEBI:49187 ! (-)-abscisic aldehyde [Term] id: CHEBI:31163 name: acetazolamide sodium def: "An organic sodium salt that has formula C4H5N4O3S2.Na." [] synonym: "[Na+].CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C4H5N4O3S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "Diamox" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1/fC4H5N4O3S2.Na/h5-6H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MRSXAJAOWWFZJJ-SIGQEMJBCA" RELATED InChIKey [ChEBI:] synonym: "N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide monosodium salt" RELATED [ChemIDplus:] synonym: "sodium [(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium acetazolamide" RELATED [ChemIDplus:] xref: ChemIDplus:1424-27-7 "CAS Registry Number" xref: DrugBank:DB00819 "DrugBank" xref: KEGG DRUG:D01196 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:27690 ! acetazolamide relationship: has_part CHEBI:50634 ! acetazolamide(1-) [Term] id: CHEBI:31169 name: N-acetylsulfamethoxazole def: "A sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." [] synonym: "4'-((5-Methyl-3-isoxazolyl)sulfamoyl)acetanilide" RELATED [ChemIDplus:] synonym: "Acetylsulfamethoxazole" RELATED [KEGG COMPOUND:] synonym: "C12H13N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1" RELATED SMILES [ChEBI:] synonym: "Gantanol (TN)" RELATED [KEGG DRUG:] synonym: "InChI=1/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXPIUNZCALHVBA-YENFCIRVCT" RELATED InChIKey [ChEBI:] synonym: "N(4)-Acetylsulfisomezole" RELATED [ChemIDplus:] synonym: "N(4)-Acetylsulfulfamethoxazole" RELATED [ChemIDplus:] synonym: "N-{4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N4-Acetylsulfamethoxazole" RELATED [ChemIDplus:] synonym: "SMX-acetate" RELATED [ChEBI:] synonym: "sulfamethoxazole acetate" RELATED [ChEBI:] synonym: "Sulfisomezole-N(4)-acetate" RELATED [ChemIDplus:] xref: Beilstein:285801 "Beilstein Registry Number" xref: ChemIDplus:21312-10-7 "CAS Registry Number" xref: CiteXplore:10843725 "PubMed citation" xref: KEGG COMPOUND:21312-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C13061 "KEGG COMPOUND" xref: KEGG DRUG:21312-10-7 "CAS Registry Number" xref: KEGG DRUG:D01601 "KEGG DRUG" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:55373 ! isoxazoles relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_functional_parent CHEBI:9332 ! sulfamethoxazole relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:31170 name: O-acetyltropine def: "An O-acyltropine in which the acyl group is acetyl." [] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Acetyltropine" RELATED [KEGG COMPOUND:] synonym: "Acetyltropine" RELATED [KEGG COMPOUND:] synonym: "C10H17NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol acetate (ester)" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=MDIDMOWWLBGYPG-MYJAWHEDBS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3423-27-6 "CAS Registry Number" xref: KEGG COMPOUND:3423-27-6 "CAS Registry Number" xref: NIST Chemistry WebBook:3423-27-6 "CAS Registry Number" is_a: CHEBI:52656 ! O-acyltropine [Term] id: CHEBI:31174 name: adapalene alt_id: CHEBI:344450 def: "A polycyclic alkane that has formula C28H28O3." [] synonym: "6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid" RELATED [ChemIDplus:] synonym: "6-(3-adamantan-1-yl-4-methoxyphenyl)naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Adaferin" RELATED BRAND_NAME [DrugBank:] synonym: "adapalene" RELATED INN [ChemIDplus:] synonym: "adapalene" RELATED INN [ChEBI:] synonym: "adapaleno" RELATED INN [ChemIDplus:] synonym: "adapalenum" RELATED INN [ChemIDplus:] synonym: "C28H28O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1C23CC4CC(CC(C4)C2)C3)-c5ccc6cc(ccc6c5)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Differine" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZCDAPDGXCYOEH-PKRZOPRNCS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:106685-40-9 "CAS Registry Number" xref: DrugBank:DB00210 "DrugBank" xref: KEGG DRUG:D01112 "KEGG DRUG" xref: Patent:EP199636 "Patent" xref: Patent:US4717720 "Patent" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35713 ! polycyclic alkane relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:31181 name: aklavinone def: "An anthracycline that has formula C22H20O8." [] synonym: "Aclavinone" RELATED [ChemIDplus:] synonym: "Aklavinon" RELATED [ChEBI:] synonym: "Aklavinone" EXACT [KEGG COMPOUND:] synonym: "C22H20O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RACGRCLGVYXIAO-YOKWENHEBT" RELATED InChIKey [ChEBI:] synonym: "methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3041138 "Beilstein Registry Number" xref: ChemIDplus:16234-96-1 "CAS Registry Number" xref: KEGG COMPOUND:16234-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C12424 "KEGG COMPOUND" is_a: CHEBI:48120 ! anthracycline relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:31184 name: alclometasone dipropionate def: "A prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions." [] synonym: "(7alpha,11beta,16alpha)-7-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "Alclometasone dipropionate" EXACT [KEGG DRUG:] synonym: "C28H37ClO7" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHCCTTVDRAMEH-DUUJBDRPBB" RELATED InChIKey [ChEBI:] xref: Beilstein:6493669 "Beilstein Registry Number" xref: ChemIDplus:66734-13-2 "CAS Registry Number" xref: DrugBank:66734-13-2 "CAS Registry Number" xref: DrugBank:DB00240 "DrugBank" xref: KEGG DRUG:66734-13-2 "CAS Registry Number" xref: KEGG DRUG:D01820 "KEGG DRUG" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:8378 ! prednisolone relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:31185 name: alcuronium chloride alt_id: CHEBI:296356 def: "Chloride salt of alcuronium." [] synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Didemethyl-4,4'-di-2-propenyltoxiferine I dichloride" RELATED [ChemIDplus:] synonym: "[Cl-].[Cl-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:] synonym: "alcuronii chloridum" RELATED INN [ChemIDplus:] synonym: "alcuronium chloride" RELATED INN [KEGG DRUG:] synonym: "Alcuronium dichloride" RELATED [ChemIDplus:] synonym: "Alloferin" RELATED [ChemIDplus:] synonym: "C44H50Cl2N4O2" RELATED FORMULA [ChEBI:] synonym: "C44H50N4O2.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorure d'alcuronium" RELATED INN [ChemIDplus:] synonym: "cloruro de alcuronic" RELATED INN [ChemIDplus:] synonym: "Diallylnortoxiferine dichloride" RELATED [ChemIDplus:] synonym: "InChI=1/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1/fC44H50N4O2.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPYGBGOXCJJJGC-RZDZTHLZDK" RELATED InChIKey [ChEBI:] synonym: "N,N'-Diallylnortoxiferinium dichloride" RELATED [ChemIDplus:] xref: KEGG DRUG:D01215 "KEGG DRUG" is_a: CHEBI:23114 ! chloride salt relationship: has_part CHEBI:55313 ! alcuronium [Term] id: CHEBI:311857 name: (1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate alt_id: CHEBI:45382 is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48630 ! piperidinecarboxylate ester [Term] id: CHEBI:31191 name: alprenolol hydrochloride def: "A hydrochloride that has formula C15H23NO2.HCl." [] synonym: "1-(2-Allylphenoxy)-3-isopropylamino-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-[2-(prop-2-en-1-ylphenoxy)]-3-(isopropylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Isopropylamino-3-(o-allylphenoxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C" RELATED SMILES [ChEBI:] synonym: "Alprenolol HCl" RELATED [ChemIDplus:] synonym: "C15H23NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H/fC15H23NO2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRCPAXJDDNWJBI-UCRUUWOHCN" RELATED InChIKey [ChEBI:] xref: Beilstein:4029431 "Beilstein Registry Number" xref: ChemIDplus:13707-88-5 "CAS Registry Number" xref: DrugBank:DB00866 "DrugBank" xref: KEGG DRUG:D01182 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:100822 ! {2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine [Term] id: CHEBI:31196 name: tris(lactato)aluminium def: "An aluminium coordination entity that has formula C9H15AlO9." [] synonym: "aluminium trilactate" RELATED [ChemIDplus:] synonym: "Aluminum lactate" RELATED [KEGG COMPOUND:] synonym: "aluminum tris(alpha-hydroxypropionate)" RELATED [ChemIDplus:] synonym: "C9H15AlO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3/f3C3H5O3.Al/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VXYADVIJALMOEQ-BYNNYGRZCU" RELATED InChIKey [ChEBI:] synonym: "tris(2-hydroxypropanoato)aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2-hydroxypropanoato)aluminum" RELATED [ChemIDplus:] synonym: "tris(lactato)aluminium" EXACT [ChemIDplus:] synonym: "tris[2-(hydroxy-kappaO)propanoato-kappaO]aluminium" RELATED [ChemIDplus:] xref: ChemIDplus:18917-91-4 "CAS Registry Number" xref: Gmelin:1098285 "Gmelin Registry Number" xref: KEGG COMPOUND:18917-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C12870 "KEGG COMPOUND" is_a: CHEBI:36668 ! aluminium coordination entity [Term] id: CHEBI:31197 name: dihydroxy(stearato)aluminium def: "An aluminium coordination entity that has formula C18H37AlO4." [] synonym: "C18H37AlO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O" RELATED SMILES [ChEBI:] synonym: "dibasic aluminum stearate" RELATED [ChemIDplus:] synonym: "dihydroxido(octadecanoato)aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxy(stearato)aluminum" RELATED [ChemIDplus:] synonym: "dihydroxyaluminum stearate" RELATED [ChemIDplus:] synonym: "InChI=1/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3/fC18H35O2.Al.2HO/h;;2*1h/q-1;m;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGMCXQCYOVCMTB-RWUANQLUCU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7047-84-9 "CAS Registry Number" xref: KEGG COMPOUND:7047-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C13339 "KEGG COMPOUND" is_a: CHEBI:36668 ! aluminium coordination entity relationship: has_functional_parent CHEBI:33130 ! aluminium hydroxide [Term] id: CHEBI:31199 name: amcinonide def: "A corticosteroid that has formula C28H35FO7." [] synonym: "16alpha,17alpha-(cyclopentane-1,1-diyldioxy)-9-fluoro-11beta-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H]5OC6(CCCC6)O[C@@]45C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "amcinonida" RELATED INN [ChEBI:] synonym: "amcinonide" RELATED INN [ChEBI:] synonym: "amcinonidum" RELATED INN [ChEBI:] synonym: "C28H35FO7" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILKJAFIWWBXGDU-MOGDOJJUBZ" RELATED InChIKey [ChEBI:] synonym: "Triamcinolonacetatcyclopentanonid" RELATED [ChemIDplus:] xref: ChemIDplus:51022-69-6 "CAS Registry Number" xref: DrugBank:DB00288 "DrugBank" xref: KEGG DRUG:D01387 "KEGG DRUG" xref: Patent:DE2437847 "Patent" is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50830 ! fluorinated steroid is_a: CHEBI:50858 ! corticosteroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:31201 name: amezinium methyl sulfate is_a: CHEBI:37921 ! pyridazines is_a: CHEBI:38017 ! azaheterocycle sulfate salt [Term] id: CHEBI:31204 name: sodium 4-aminohippurate def: "The sodium salt of 4-aminohippuric acid." [] synonym: "4-Aminohippursaeure natriumsalz" RELATED [ChemIDplus:] synonym: "[Na+].Nc1ccc(cc1)C(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "Aminohippurate sodium" RELATED [KEGG DRUG:] synonym: "Aminohippuric acid Sodium salt" RELATED [DrugBank:] synonym: "C9H9N2NaO3" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1/fC9H9N2O3.Na/h11H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=UNZMYCAEMNVPHX-GPPZTWIOCA" RELATED InChIKey [ChEBI:] synonym: "Monosodium p-aminohippurate" RELATED [ChemIDplus:] synonym: "N-(4-Aminobenzoyl)glycine monosodium salt" RELATED [ChemIDplus:] synonym: "Natrium 4-aminohippurat" RELATED [ChEBI:] synonym: "p-Aminohippurate sodium" RELATED [KEGG DRUG:] synonym: "p-Aminohippuric acid sodium salt" RELATED [ChemIDplus:] synonym: "PAH" RELATED [DrugBank:] synonym: "Paraaminohippurate" RELATED [KEGG DRUG:] synonym: "sodium [(4-aminobenzoyl)amino]acetate" RELATED [IUPAC:] synonym: "sodium N-(4-aminobenzoyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium p-aminophippurate" RELATED [KEGG DRUG:] synonym: "Sodium para-Aminohippurate" RELATED [DrugBank:] xref: Beilstein:10732978 "Beilstein Registry Number" xref: ChemIDplus:94-16-6 "CAS Registry Number" xref: DrugBank:94-16-6 "CAS Registry Number" xref: DrugBank:DB00345 "DrugBank" xref: KEGG DRUG:94-16-6 "CAS Registry Number" xref: KEGG DRUG:D01421 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:104011 ! p-aminohippuric acid relationship: has_role CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:31205 name: amlexanox alt_id: CHEBI:250549 def: "A pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position." [] synonym: "2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "amlexanox" RELATED INN [KEGG DRUG:] synonym: "amlexanoxo" RELATED INN [DrugBank:] synonym: "amlexanoxum" RELATED INN [DrugBank:] synonym: "C16H14N2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)/f/h20H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SGRYPYWGNKJSDL-XFDRBGHPCI" RELATED InChIKey [ChEBI:] xref: Beilstein:556384 "Beilstein Registry Number" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:3989816 "PubMed citation" xref: ChemIDplus:68302-57-8 "CAS Registry Number" xref: DrugBank:68302-57-8 "CAS Registry Number" xref: DrugBank:DB01025 "DrugBank" xref: KEGG DRUG:68302-57-8 "CAS Registry Number" xref: KEGG DRUG:D01828 "KEGG DRUG" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:53792 ! pyridochromene relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:31206 name: ammonium chloride def: "An ammonium salt that has formula ClH4N." [] synonym: "[Cl-].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[NH4]Cl" RELATED [IUPAC:] synonym: "ammonium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium chloride" EXACT [KEGG COMPOUND:] synonym: "Ammoniumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "Cl.H4N" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClH4N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLXLAEXVIDQMFP-DWOZJLMICO" RELATED InChIKey [ChEBI:] synonym: "NH4Cl" RELATED [IUPAC:] xref: ChemIDplus:12125-02-9 "CAS Registry Number" xref: Gmelin:10120 "Gmelin Registry Number" xref: KEGG COMPOUND:12125-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C12538 "KEGG COMPOUND" xref: NIST Chemistry WebBook:12125-02-9 "CAS Registry Number" is_a: CHEBI:36093 ! inorganic chloride salt is_a: CHEBI:47704 ! ammonium salt [Term] id: CHEBI:31209 name: ampicillin trihydrate alt_id: CHEBI:556056 alt_id: CHEBI:559014 alt_id: CHEBI:597309 def: "A hydrate that has formula C16H25N3O7S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "aminobenzylpenicillin trihydrate" RELATED [ChemIDplus:] synonym: "Binotal" RELATED BRAND_NAME [DrugBank:] synonym: "C16H19N3O4S.3H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C16H25N3O7S" RELATED FORMULA [ChEBI:] synonym: "Campicillin" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=RXDALBZNGVATNY-FQLIROBNDT" RELATED InChIKey [ChEBI:] synonym: "Penbritin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Principen" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:5399534 "Beilstein Registry Number" xref: ChemIDplus:7177-48-2 "CAS Registry Number" xref: DrugBank:DB00415 "DrugBank" xref: KEGG DRUG:D01251 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:28971 ! ampicillin [Term] id: CHEBI:3121 name: bis(glycerophospho)glycerol synonym: "InChI=1/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCBRFGAYXGRKBS-KJQBJTEXCT" RELATED InChIKey [ChEBI:] synonym: "OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:26707 ! glycerol phosphate [Term] id: CHEBI:3122 name: bis-4-nitrophenyl phosphate is_a: CHEBI:36943 ! aryl phosphate relationship: has_functional_parent CHEBI:16836 ! 4-nitrophenol [Term] id: CHEBI:31224 name: disodium bis[mu-tartrato(4-)]diantimonate(2-) def: "An antimony coordination entity that has formula C8H4Na2O12Sb2." [] synonym: "[Na+].[Na+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O" RELATED SMILES [ChEBI:] synonym: "antimony sodium tartrate" RELATED [ChemIDplus:] synonym: "antimonyl sodium tartrate" RELATED [ChemIDplus:] synonym: "C8H4Na2O12Sb2" RELATED FORMULA [ChEBI:] synonym: "diantimony ditartrate disodium" RELATED [ChemIDplus:] synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" RELATED [IUPAC:] synonym: "InChI=1/2C4H4O6.2Na.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;/h2*1-2H,(H,7,8)(H,9,10);;;;/q2*-2;2*+1;2*+3/p-4/f2C4H2O6.2Na.2Sb/q2*-4;4m" RELATED InChI [ChEBI:] synonym: "InChIKey=UZVPADYOEPQJSP-JKFAGHNHCX" RELATED InChIKey [ChEBI:] synonym: "Natriumantimonyltartrat" RELATED [ChemIDplus:] synonym: "sodium tartar emetic" RELATED [ChemIDplus:] synonym: "Stibnal" RELATED [ChEBI:] xref: ChemIDplus:34521-09-0 "CAS Registry Number" xref: Gmelin:2126025 "Gmelin Registry Number" xref: KEGG DRUG:D01503 "KEGG DRUG" is_a: CHEBI:50007 ! antimony coordination entity relationship: has_role CHEBI:38941 ! schistosomicide drug [Term] id: CHEBI:31225 name: antipyrine alt_id: CHEBI:126820 def: "1,2-Dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2." [] synonym: "1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus:] synonym: "1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "Antipyrine" EXACT [KEGG COMPOUND:] synonym: "Antipyrine" EXACT [KEGG DRUG:] synonym: "C11H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:] synonym: "fenazona" RELATED INN [DrugBank:] synonym: "InChI=1/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEQOALNAAJBPNY-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "phenazone" RELATED INN [KEGG DRUG:] xref: Beilstein:157775 "Beilstein Registry Number" xref: ChemIDplus:60-80-0 "CAS Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: KEGG COMPOUND:60-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C13244 "KEGG COMPOUND" xref: KEGG DRUG:D01776 "KEGG DRUG" is_a: CHEBI:26410 ! pyrazoles relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic [Term] id: CHEBI:31227 name: apigenin 7-O-neohesperidoside def: "An apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group." [] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Apigenin-7-O-rhamnoglucoside" RELATED [ChemIDplus:] synonym: "C27H30O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPMNUQRUHXIGHK-PYXJVEIZBA" RELATED InChIKey [ChEBI:] synonym: "Rhoifolin" RELATED [KEGG COMPOUND:] synonym: "Rhoifoloside" RELATED [KEGG COMPOUND:] xref: Beilstein:73879 "Beilstein Registry Number" xref: ChemIDplus:17306-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C12627 "KEGG COMPOUND" xref: KEGG DRUG:17306-46-6 "CAS Registry Number" is_a: CHEBI:25495 ! neohesperidoside relationship: has_functional_parent CHEBI:18388 ! apigenin [Term] id: CHEBI:31228 name: apomorphine hydrochloride def: "A hydrate that has formula C34H38Cl2N2O5." [] synonym: "(6aR)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo(de,g)chinolin-10,11-diol hydrochlorid" RELATED [ChemIDplus:] synonym: "(C17H17NO2)2.2HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "6abeta-Aporphine-10,11-diol hydrochloride hemihydrate" RELATED [ChemIDplus:] synonym: "[H+].[H+].O.[Cl-].[Cl-].[H][C@]12Cc3ccc(O)c(O)c3-c4cccc(CCN1C)c24.[H][C@]56Cc7ccc(O)c(O)c7-c8cccc(CCN5C)c68" RELATED SMILES [ChEBI:] synonym: "Apmorphine hydrochloride hemihydrate" RELATED [ChemIDplus:] synonym: "Apomorphin hydrochlorid wasser (2/1)" RELATED [ChemIDplus:] synonym: "Apomorphine HCl" RELATED [ChemIDplus:] synonym: "bis(6abeta-aporphine-10,11-diol) dihydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H38Cl2N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1/f2C17H17NO2.2Cl.H2O.2H/h;;2*1h;;;/q;;2*-1;;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXWQXGNFZLHLHQ-UFPBJQAHDW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41372-20-7 "CAS Registry Number" xref: DrugBank:DB00714 "DrugBank" xref: KEGG DRUG:D02004 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:48538 ! apomorphine [Term] id: CHEBI:31233 name: arbekacin sulfate def: "An aminoglycoside sulfate salt that has formula C22H44N6O10.H2O4S." [] synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Arbekacin sulfate" EXACT [KEGG DRUG:] synonym: "C22H44N6O10.H2O4S" RELATED FORMULA [KEGG DRUG:] synonym: "D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-N'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-, sulfate (salt)" RELATED [ChemIDplus:] synonym: "Habekacin" RELATED [KEGG DRUG:] synonym: "InChI=1/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1/f/h28H;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTUVRPOLEMRKQC-JGSSALFCDX" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:104931-87-5 "CAS Registry Number" xref: KEGG DRUG:104931-87-5 "CAS Registry Number" xref: KEGG DRUG:D01523 "KEGG DRUG" is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:37922 ! arbekacin [Term] id: CHEBI:31236 name: aripiprazole alt_id: CHEBI:255006 alt_id: CHEBI:364849 synonym: "7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abilify" RELATED BRAND_NAME [DrugBank:] synonym: "Abilitat" RELATED BRAND_NAME [DrugBank:] synonym: "aripiprazol" RELATED INN [WHO MedNet:] synonym: "aripiprazole" RELATED INN [KEGG DRUG:] synonym: "aripiprazole" RELATED INN [WHO MedNet:] synonym: "aripiprazole" EXACT [IUPHAR:] synonym: "Aripiprazole" EXACT [KEGG COMPOUND:] synonym: "aripiprazolum" RELATED INN [WHO MedNet:] synonym: "Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=CEUORZQYGODEFX-HXTKINSTCV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:129722-12-9 "CAS Registry Number" xref: DrugBank:DB01238 "DrugBank" xref: KEGG COMPOUND:129722-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C12564 "KEGG COMPOUND" xref: KEGG DRUG:D01164 "KEGG DRUG" xref: Patent:EP367141 "Patent" xref: Patent:US5006528 "Patent" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:35941 ! serotonergic agonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist [Term] id: CHEBI:31242 name: astromycin sulfate is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:37923 ! astromycin [Term] id: CHEBI:31243 name: atazanavir sulfate def: "An organic sulfate salt that has formula C38H54N6O11S." [] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C38H52N6O7.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "C38H54N6O11S" RELATED FORMULA [ChEBI:] synonym: "dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1/fC38H52N6O7.O4S.2H/h40-43H;;;/q;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQSGVVGOPRWTKI-OYRMFEMNDP" RELATED InChIKey [ChEBI:] synonym: "Reyataz" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:229975-97-7 "CAS Registry Number" xref: DrugBank:DB01072 "DrugBank" xref: KEGG DRUG:D01276 "KEGG DRUG" is_a: CHEBI:51337 ! organic sulfate salt relationship: has_part CHEBI:37924 ! atazanavir [Term] id: CHEBI:31248 name: azosemide def: "A tetrazole that has formula C12H11ClN6O2S2." [] synonym: "2-chloro-5-(1H-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-5-(1H-tetrazol-5-yl)-N(4)-2-thenylsulfanilamide" RELATED [ChemIDplus:] synonym: "5-(4'-chloro-5'-sulfamoyl-2'-thenylaminophenyl)tetrazole" RELATED [ChemIDplus:] synonym: "azosemida" RELATED INN [ChemIDplus:] synonym: "azosemide" RELATED INN [KEGG DRUG:] synonym: "azosemidum" RELATED INN [ChemIDplus:] synonym: "C12H11ClN6O2S2" RELATED FORMULA [ChEBI:] synonym: "Diart" RELATED [KEGG DRUG:] synonym: "InChI=1/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)/f/h16H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HMEDEBAJARCKCT-CDZRGBSPCA" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc(c(NCc2cccs2)cc1Cl)-c3nnn[nH]3" RELATED SMILES [ChEBI:] xref: ChemIDplus:1178491 "Beilstein Registry Number" xref: ChemIDplus:27589-33-9 "CAS Registry Number" xref: KEGG COMPOUND:27589-33-9 "CAS Registry Number" xref: KEGG DRUG:D01323 "KEGG DRUG" xref: Patent:DE1815922 "Patent" xref: Patent:US3665002 "Patent" is_a: CHEBI:35689 ! tetrazoles [Term] id: CHEBI:31249 name: azulene def: "A member of the azulenes that has formula C10H8." [] synonym: "Azulen" RELATED [ChEBI:] synonym: "Azulene" EXACT [KEGG COMPOUND:] synonym: "azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cccc2cc1" RELATED SMILES [ChEBI:] synonym: "cyclopentacycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUFNKYGDVFVPHO-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:969517 "Beilstein Registry Number" xref: ChemIDplus:275-51-4 "CAS Registry Number" xref: Gmelin:102129 "Gmelin Registry Number" xref: KEGG COMPOUND:275-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C13392 "KEGG COMPOUND" xref: NIST Chemistry WebBook:275-51-4 "CAS Registry Number" is_a: CHEBI:35426 ! ortho-fused bicyclic arene is_a: CHEBI:38096 ! azulenes is_a: CHEBI:50553 ! mancude carbobicyclic parent [Term] id: CHEBI:31251 name: bamethan sulfate is_a: CHEBI:38016 ! ethanolamine sulfate salt relationship: has_functional_parent CHEBI:37936 ! bamethan [Term] id: CHEBI:31252 name: 5,5-diethylbarbituric acid alt_id: CHEBI:102256 def: "Barbituric acid substituted at C-5 by two ethyl groups." [] synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5,5-Diethyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "5,5-diethylbarbituric acid" EXACT [NIST Chemistry WebBook:] synonym: "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [ChEMBL:] synonym: "Barbital" RELATED [KEGG COMPOUND:] synonym: "Barbitone" RELATED [ChemIDplus:] synonym: "C8H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "DEBA" RELATED [ChemIDplus:] synonym: "InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FTOAOBMCPZCFFF-XMBMESGPCA" RELATED InChIKey [ChEBI:] synonym: "Veronal" RELATED [NIST Chemistry WebBook:] xref: Beilstein:163999 "Beilstein Registry Number" xref: ChEMBL:10866370 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:17827020 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChemIDplus:57-44-3 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:4113 "Gmelin Registry Number" xref: KEGG COMPOUND:57-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C13207 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-44-3 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:31255 name: bekanamycin sulfate def: "An aminoglycoside sulfate salt that has formula C18H37N5O10.H2O4S." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "AKM" RELATED [KEGG DRUG:] synonym: "Bekanamycin sulfate" EXACT [KEGG DRUG:] synonym: "C18H37N5O10.H2O4S" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C18H37N5O10.H2O4S/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18;1-5(2,3)4/h4-18,24-29H,1-3,19-23H2;(H2,1,2,3,4)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+;/m0./s1/f/h;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGTPKDKJVZOVCO-DQRUGQSJDG" RELATED InChIKey [ChEBI:] synonym: "Kanamycin B sulfate" RELATED [ChemIDplus:] synonym: "Kanendomycin" RELATED [KEGG DRUG:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5235274 "Beilstein Registry Number" xref: ChemIDplus:29701-07-3 "CAS Registry Number" xref: KEGG DRUG:D01868 "KEGG DRUG" is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:28098 ! kanamycin B [Term] id: CHEBI:31261 name: benproperine trihydrogen phosphate is_a: CHEBI:37509 ! organoammonium phosphate relationship: has_functional_parent CHEBI:37560 ! benproperine [Term] id: CHEBI:31263 name: bentiromide def: "The dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas." [] synonym: "(S)-4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "(S)-p-(alpha-benzamido-p-hydroxyhydrocinnamamido)benzoic acid" RELATED [ChemIDplus:] synonym: "4-(N-benzoyl-L-tyrosylamino)benzoic acid" RELATED [ChEBI:] synonym: "4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bentiromide" RELATED INN [ChemIDplus:] synonym: "bentiromido" RELATED INN [ChemIDplus:] synonym: "bentiromidum" RELATED INN [ChemIDplus:] synonym: "benzoyltyrosyl-p-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "BT-PABA" RELATED [ChEBI:] synonym: "BTPABA" RELATED [DrugBank:] synonym: "C23H20N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1/f/h24-25,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=SPPTWHFVYKCNNK-XBHZRYLJDV" RELATED InChIKey [ChEBI:] synonym: "N-benzoyl-L-tyrosyl-p-aminobenzoate" RELATED [ChemIDplus:] synonym: "N-benzoyl-L-tyrosyl-p-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "PFD" RELATED [DrugBank:] synonym: "PFT" RELATED [DrugBank:] xref: Beilstein:2910938 "Beilstein Registry Number" xref: DrugBank:DB00522 "DrugBank" xref: KEGG DRUG:37106-97-1 "CAS Registry Number" xref: KEGG DRUG:D01346 "KEGG DRUG" xref: Patent:DE2156835 "Patent" xref: Patent:US3801562 "Patent" is_a: CHEBI:46761 ! dipeptide relationship: has_role CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:3127 name: bisoprolol alt_id: CHEBI:127417 def: "A secondary alcohol that has formula C18H31NO4." [] synonym: "(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol" RELATED [ChemIDplus:] synonym: "(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol" RELATED [ChemIDplus:] synonym: "1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Bisoprolol" EXACT [KEGG COMPOUND:] synonym: "bisoprolol" RELATED INN [WHO MedNet:] synonym: "bisoprolol" RELATED INN [ChemIDplus:] synonym: "bisoprololum" RELATED INN [WHO MedNet:] synonym: "C18H31NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VHYCDWMUTMEGQY-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66722-44-9 "CAS Registry Number" xref: DrugBank:DB00612 "DrugBank" xref: KEGG COMPOUND:C06852 "KEGG COMPOUND" xref: KEGG DRUG:D02342 "KEGG DRUG" xref: Patent:BE859425 "Patent" xref: Patent:US4258062 "Patent" is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35681 ! secondary alcohol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:31275 name: betamethasone acetate def: "A steroid ester that has formula C24H31FO6." [] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate" RELATED [ChemIDplus:] synonym: "9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H](C)[C@]4(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "C24H31FO6" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKUJBENLRBOFTD-QZIXMDIEBI" RELATED InChIKey [ChEBI:] xref: Beilstein:3228669 "Beilstein Registry Number" xref: ChemIDplus:987-24-6 "CAS Registry Number" xref: DrugBank:DB00443 "DrugBank" xref: KEGG DRUG:D01402 "KEGG DRUG" is_a: CHEBI:47622 ! acetate ester is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:3077 ! betamethasone [Term] id: CHEBI:31276 name: betamethasone dipropionate def: "A steroid ester that has formula C28H37FO7." [] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17,21-dipropionate" RELATED [ChemIDplus:] synonym: "9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H](C)[C@]4(OC(=O)CC)C(=O)COC(=O)CC" RELATED SMILES [ChEBI:] synonym: "Betamethasone 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "C28H37FO7" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBQSYVNNPZIQ-XYWKZLDCBG" RELATED InChIKey [ChEBI:] xref: Beilstein:3638108 "Beilstein Registry Number" xref: ChemIDplus:5593-20-4 "CAS Registry Number" xref: DrugBank:DB00443 "DrugBank" xref: KEGG DRUG:D01637 "KEGG DRUG" is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:3077 ! betamethasone [Term] id: CHEBI:31277 name: betamethasone valerate alt_id: CHEBI:519410 def: "A steroid ester that has formula C27H37FO6." [] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17-valerate" RELATED [ChemIDplus:] synonym: "9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl valerate" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C" RELATED SMILES [ChEBI:] synonym: "Betamethasone 17-valerate" RELATED [ChemIDplus:] synonym: "C27H37FO6" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNHRLVCMMWUAJD-SUYDQAKGBY" RELATED InChIKey [ChEBI:] xref: Beilstein:4240001 "Beilstein Registry Number" xref: ChemIDplus:2152-44-5 "CAS Registry Number" xref: DrugBank:DB00443 "DrugBank" xref: KEGG DRUG:D01357 "KEGG DRUG" xref: Patent:NL6406615 "Patent" is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:3077 ! betamethasone [Term] id: CHEBI:31279 name: bethanidine sulfate def: "An alkylammonium sulfate that has formula C20H32N6O4S." [] synonym: "1-benzyl-2,3-dimethylguanidine sulfate" RELATED [ChemIDplus:] synonym: "1-benzyl-2,3-dimethylguanidinium sulfate" RELATED [ChemIDplus:] synonym: "[O-]S([O-])(=O)=O.CN\\C(NCc1ccccc1)=[NH+]/C.CN\\C(NCc1ccccc1)=[NH+]/C" RELATED SMILES [ChEBI:] synonym: "bethanidine sulfate" EXACT [ChemIDplus:] synonym: "bis{N-[(benzylamino)(methylamino)methylidene]methanaminium} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32N6O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)/f2C10H16N3.O4S/h2*11-13H;/q2*+1;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTIJUXVIZLYQTB-SPEOSNIBCI" RELATED InChIKey [ChEBI:] synonym: "N,N'-dimethyl-N''-(phenylmethyl)guanidine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "N-benzyl-N',N''-dimethylguanidine sulfate" RELATED [ChemIDplus:] synonym: "Regulin" RELATED [ChemIDplus:] synonym: "Tenathan" RELATED [KEGG DRUG:] xref: ChemIDplus:114-85-2 "CAS Registry Number" xref: KEGG DRUG:114-85-2 "CAS Registry Number" xref: KEGG DRUG:D01603 "KEGG DRUG" is_a: CHEBI:38015 ! alkylammonium sulfate relationship: has_functional_parent CHEBI:37937 ! bethanidine relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:3128 name: bisoprolol fumarate def: "A fumarate salt that has formula (C18H31NO4)2.C4H4O4." [] synonym: "(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)" RELATED [ChemIDplus:] synonym: "(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate" RELATED [ChemIDplus:] synonym: "(C18H31NO4)2.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc2ccc(COCCOC(C)C)cc2" RELATED SMILES [ChEBI:] synonym: "bis{1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol} (2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/f2C18H31NO4.C4H2O4.2H/q;;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMDFASMUILANOL-WHQNQBLQDY" RELATED InChIKey [ChEBI:] xref: Beilstein:6049645 "Beilstein Registry Number" xref: ChemIDplus:104344-23-2 "CAS Registry Number" xref: DrugBank:DB00612 "DrugBank" xref: KEGG DRUG:D00634 "KEGG DRUG" is_a: CHEBI:50921 ! fumarate salt relationship: has_part CHEBI:3127 ! bisoprolol [Term] id: CHEBI:31280 name: betazole dihydrochloride def: "The dihydrochloride salt of betazole." [] synonym: "2-(1H-pyrazol-3-yl)ethanamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1H-pyrazol-5-yl)ethanamine dihydrochloride" RELATED [IUPAC:] synonym: "2-(3-pyrazolyl)ethylamine dihydrochloride" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)pyrazole dihydrochloride" RELATED [ChemIDplus:] synonym: "3-beta-aminoethylpyrazole dihydrochloride" RELATED [ChemIDplus:] synonym: "ametazole dihydrochloride" RELATED [ChemIDplus:] synonym: "betazole hydrochloride" RELATED [KEGG DRUG:] synonym: "C5H11Cl2N3" RELATED FORMULA [ChEBI:] synonym: "C5H9N3.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl.Cl.NCCc1cc[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H/f/h7H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=BUXCUOWXTOKEMQ-NBWVTYQZCE" RELATED InChIKey [ChEBI:] xref: Beilstein:3689007 "Beilstein Registry Number" xref: ChemIDplus:138-92-1 "CAS Registry Number" xref: KEGG DRUG:138-92-1 "CAS Registry Number" xref: KEGG DRUG:D01187 "KEGG DRUG" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:59170 ! betazole relationship: has_role CHEBI:33295 ! diagnostic agent relationship: has_role CHEBI:35678 ! histamine agonist relationship: has_role CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:31282 name: bevantolol hydrochloride def: "The hydrochloride salt of bevantolol." [] synonym: "(+-)-1-((3,4-dimethoxyphenethyl)amino)-3-(m-tolyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol hydrochloride" RELATED [ChEBI:] synonym: "1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "bevantolol HCl" RELATED [ChemIDplus:] synonym: "bevantolol hydrochloride" EXACT [ChemIDplus:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/fC20H28NO4.Cl/h21H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-AAYIIDASCO" RELATED InChIKey [ChEBI:] synonym: "N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] xref: Beilstein:5195067 "Beilstein Registry Number" xref: ChemIDplus:42864-78-8 "CAS Registry Number" xref: CiteXplore:2878599 "PubMed citation" xref: KEGG DRUG:42864-78-8 "CAS Registry Number" xref: KEGG DRUG:D01369 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:238698 ! bevantolol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:31283 name: bevonium methyl sulfate is_a: CHEBI:26151 ! piperidines is_a: CHEBI:37938 ! glycolate ester is_a: CHEBI:38017 ! azaheterocycle sulfate salt [Term] id: CHEBI:31291 name: bismuth subcarbonate synonym: "1,3,5-trioxo-2,4-dioxa-1,5-dibismapentane" RELATED [IUPAC:] synonym: "2,4-dioxa-1,5-dibismapentane-1,3,5-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuth subcarbonate" EXACT [ChemIDplus:] synonym: "dibismuth carbonate dioxide" RELATED [ChemIDplus:] synonym: "InChI=1/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2/fCO3.2Bi.2O/q-2;2m;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MGLUJXPJRXTKJM-YPWGQCNXCX" RELATED InChIKey [ChEBI:] synonym: "O=[Bi]OC(=O)O[Bi]=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:5892-10-4 "CAS Registry Number" xref: Gmelin:1473121 "Gmelin Registry Number" xref: KEGG DRUG:D01757 "KEGG DRUG" is_a: CHEBI:37384 ! bismuth coordination entity relationship: has_functional_parent CHEBI:28976 ! carbonic acid [Term] id: CHEBI:31292 name: bismuth subgallate def: "A bismuth coordination entity that has formula C7H5BiO6." [] synonym: "2,7-dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "basic bismuth 3,4,5-trihydroxybenzoate" RELATED [ChemIDplus:] synonym: "basisches Wismutgallat" RELATED [ChemIDplus:] synonym: "bismuth subgallate" EXACT [ChemIDplus:] synonym: "C7H5BiO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dermatol" RELATED [KEGG DRUG:] synonym: "gallic acid bismuth basic salt" RELATED [ChemIDplus:] synonym: "InChI=1/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3/fC7H4O5.Bi.HO/h8,10h,11H;;1h/q-2;m;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAONZGLTYYUPCT-UYHSRAFPCA" RELATED InChIKey [ChEBI:] synonym: "O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Wismutgallathydroxid" RELATED [ChemIDplus:] xref: ChemIDplus:99-26-3 "CAS Registry Number" xref: KEGG COMPOUND:99-26-3 "CAS Registry Number" xref: KEGG DRUG:D01398 "KEGG DRUG" is_a: CHEBI:37384 ! bismuth coordination entity [Term] id: CHEBI:31300 name: bosentan hydrate def: "A hydrate that has formula C27H29N5O6S.H2O." [] synonym: "4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H29N5O6S.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C27H31N5O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2/f/h32H;" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTRWVVIEPWAKM-HVQGOWDCCI" RELATED InChIKey [ChEBI:] synonym: "O.COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)-c4ncccn4" RELATED SMILES [ChEBI:] xref: ChemIDplus:157212-55-0 "CAS Registry Number" xref: DrugBank:DB00559 "DrugBank" xref: KEGG DRUG:D01227 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:51450 ! bosentan [Term] id: CHEBI:3131 name: bithionol alt_id: CHEBI:146656 def: "An aryl sulfide that has formula C12H6Cl4O2S." [] synonym: "2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide" RELATED [ChemIDplus:] synonym: "2,2'-sulfanediylbis(4,6-dichlorophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-Thiobis(4,6-dichlorophenol)" RELATED [ChEBI:] synonym: "2-Hydroxy-3,5-dichlorophenyl sulfide" RELATED [ChemIDplus:] synonym: "Bis(3,5-dichloro-2-hydroxyphenyl) sulfide" RELATED [ChemIDplus:] synonym: "Bithin" RELATED [NIST Chemistry WebBook:] synonym: "Bithionol" EXACT [KEGG COMPOUND:] synonym: "Bithionol sulfide" RELATED [ChemIDplus:] synonym: "C12H6Cl4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=JFIOVJDNOJYLKP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:2003535 "Beilstein Registry Number" xref: ChemIDplus:97-18-7 "CAS Registry Number" xref: KEGG COMPOUND:97-18-7 "CAS Registry Number" xref: KEGG COMPOUND:C07967 "KEGG COMPOUND" xref: KEGG DRUG:D00802 "KEGG DRUG" xref: NIST Chemistry WebBook:97-18-7 "CAS Registry Number" is_a: CHEBI:35683 ! aryl sulfide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35684 ! antiplatyhelmintic drug [Term] id: CHEBI:31314 name: 5-butyl-1-cyclohexylbarbituric acid def: "A barbiturate that has formula C14H22N2O3." [] synonym: "5-butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "5-Butyl-1-cyclohexylbarbituric acid" EXACT [KEGG COMPOUND:] synonym: "5-butyl-1-cyclohexylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Bucolome" RELATED [KEGG COMPOUND:] synonym: "C14H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVEQCIBLXRSYPH-YAQRNVERCX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:841-73-6 "CAS Registry Number" xref: KEGG COMPOUND:841-73-6 "CAS Registry Number" xref: KEGG COMPOUND:C13122 "KEGG COMPOUND" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:31325 name: butenafine hydrochloride def: "The hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections." [] synonym: "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanaminium chloride" RELATED [IUPAC:] synonym: "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine hydrochloride" RELATED [ChEBI:] synonym: "[Cl-].C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "butenafine HCl" RELATED [ChemIDplus:] synonym: "Butenafine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C23H28ClN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H/fC23H28N.Cl/h24H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJBSAUIFGPSHCN-QLNVCHKRCB" RELATED InChIKey [ChEBI:] synonym: "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride" RELATED [ChemIDplus:] xref: ChemIDplus:101827-46-7 "CAS Registry Number" xref: DrugBank:DB01091 "DrugBank" xref: KEGG COMPOUND:101827-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C12490 "KEGG COMPOUND" xref: KEGG DRUG:D01093 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:47704 ! ammonium salt relationship: has_part CHEBI:3238 ! butenafine relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:59285 ! squalene monooxygenase inhibitor [Term] id: CHEBI:31328 name: butyl acetate alt_id: CHEBI:142570 def: "An acetate ester that has formula C6H12O2." [] synonym: "1-acetoxybutane" RELATED [NIST Chemistry WebBook:] synonym: "1-butyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "acetate de butyle" RELATED [ChEBI:] synonym: "acetic acid n-butyl ester" RELATED [ChemIDplus:] synonym: "acetic acid, butyl ester" RELATED [ChemIDplus:] synonym: "Butyl acetate" EXACT [KEGG COMPOUND:] synonym: "butyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl ester of acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "butyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "Butylacetat" RELATED [ChemIDplus:] synonym: "Butylazetat" RELATED [ChEBI:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "CH3COO(CH2)3CH3" RELATED [NIST Chemistry WebBook:] synonym: "Essigsaeure-n-butylester" RELATED [ChEBI:] synonym: "Essigsaeurebutylester" RELATED [ChEBI:] synonym: "InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DKPFZGUDAPQIHT-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "n-butyl acetate" RELATED [ChemIDplus:] synonym: "n-butyl ethanoate" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:123-86-4 "CAS Registry Number" xref: ChemIDplus:1741921 "Beilstein Registry Number" xref: Gmelin:240398 "Gmelin Registry Number" xref: KEGG COMPOUND:123-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C12304 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-86-4 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester [Term] id: CHEBI:3133 name: bitolterol def: "The di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema." [] synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate" RELATED [ChemIDplus:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate" RELATED [ChEBI:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene ester" RELATED [ChEBI:] synonym: "bitolterol" RELATED INN [ChemIDplus:] synonym: "bitolterolum" RELATED INN [ChemIDplus:] synonym: "C28H31NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZGVEKPRDOIXJY-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:2229527 "Beilstein Registry Number" xref: ChemIDplus:30392-40-6 "CAS Registry Number" xref: DrugBank:DB00901 "DrugBank" xref: KEGG COMPOUND:30392-40-6 "CAS Registry Number" xref: KEGG COMPOUND:C06853 "KEGG COMPOUND" xref: KEGG DRUG:D07534 "KEGG DRUG" xref: Patent:DE2015573 "Patent" xref: Patent:US4138581 "Patent" is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:51307 ! diester relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:31332 name: caffeine monohydrate def: "A hydrate that has formula C8H10N4O2.H2O." [] synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate" RELATED [ChemIDplus:] synonym: "C8H10N4O2.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C8H12N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LCHGOKZNRDAXEK-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O.CN1C(=O)N(C)c2ncn(C)c2C1=O" RELATED SMILES [ChEBI:] xref: Beilstein:4033904 "Beilstein Registry Number" xref: ChemIDplus:5743-12-4 "CAS Registry Number" xref: DrugBank:DB00201 "DrugBank" xref: KEGG DRUG:D01453 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:27732 ! caffeine [Term] id: CHEBI:31336 name: calcium glycerophosphate relationship: has_functional_parent CHEBI:17270 ! glycerol 2-phosphate [Term] id: CHEBI:31338 name: calcium dibromide def: "A calcium salt that has formula Br2Ca." [] synonym: "[Ca++].[Br-].[Br-]" RELATED SMILES [ChEBI:] synonym: "Br2Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "CaBr2" RELATED [IUPAC:] synonym: "Calcium bromide" RELATED [KEGG COMPOUND:] synonym: "calcium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2BrH.Ca/h2*1H;/q;;+2/p-2/f2Br.Ca/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WGEFECGEFUFIQW-CDCHBQNHCJ" RELATED InChIKey [ChEBI:] synonym: "Kalziumbromid" RELATED [ChEBI:] xref: ChemIDplus:7789-41-5 "CAS Registry Number" xref: KEGG COMPOUND:7789-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C13189 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7789-41-5 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt [Term] id: CHEBI:3134 name: bitolterol mesylate def: "The methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema." [] synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate mesylate" RELATED [ChEBI:] synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate methanesulfonate" RELATED [ChemIDplus:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate mesylate" RELATED [ChEBI:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate methanesulfonate" RELATED [ChEBI:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:] synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "bitolterol mesilat" RELATED [ChemIDplus:] synonym: "bitolterol mesilate" RELATED [KEGG DRUG:] synonym: "bitolterol methanesulfonate salt" RELATED [ChEBI:] synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/fC28H32NO5.CH3O3S/h29H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HODFCFXCOMKRCG-OCZALCDSCQ" RELATED InChIKey [ChEBI:] synonym: "N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium mesylate" RELATED [ChEBI:] synonym: "N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:] xref: Beilstein:4103660 "Beilstein Registry Number" xref: ChemIDplus:30392-41-7 "CAS Registry Number" xref: DrugBank:DB00901 "DrugBank" xref: KEGG DRUG:D00684 "KEGG DRUG" is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:38037 ! methanesulfonate salt is_a: CHEBI:51307 ! diester relationship: has_part CHEBI:3133 ! bitolterol relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:49167 ! anti-asthmatic drug [Term] id: CHEBI:31341 name: calcium dihydroxide def: "A calcium hydroxide that has formula H2CaO2." [] synonym: "[OH-].[OH-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "Ca(OH)2" RELATED [IUPAC:] synonym: "CaH2O2" RELATED FORMULA [ChEBI:] synonym: "calcium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "Calcium hydroxide" RELATED [KEGG COMPOUND:] synonym: "calcium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "geloeschter Kalk" RELATED [ChEBI:] synonym: "H2CaO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydralime" RELATED [ChemIDplus:] synonym: "hydrated lime" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Ca.2H2O/h;2*1H2/q+2;;/p-2/fCa.2HO/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXCZMVOFGPJBDE-NYCFDMCLCD" RELATED InChIKey [ChEBI:] synonym: "Kalziumhydroxid" RELATED [ChEBI:] synonym: "Loeschkalk" RELATED [ChEBI:] synonym: "slaked lime" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1305-62-0 "CAS Registry Number" xref: Gmelin:846915 "Gmelin Registry Number" xref: KEGG COMPOUND:1305-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C12277 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1305-62-0 "CAS Registry Number" is_a: CHEBI:35150 ! calcium hydroxide [Term] id: CHEBI:31344 name: calcium oxide def: "A member of the calcium oxides that has formula CaO." [] synonym: "Aetzkalk" RELATED [ChEBI:] synonym: "Branntkalk" RELATED [ChEBI:] synonym: "burnt lime" RELATED [ChemIDplus:] synonym: "calcium monoxide" RELATED [NIST Chemistry WebBook:] synonym: "Calcium oxide" EXACT [KEGG COMPOUND:] synonym: "calcium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calx" RELATED [NIST Chemistry WebBook:] synonym: "CaO" RELATED FORMULA [KEGG COMPOUND:] synonym: "caustic lime" RELATED [NIST Chemistry WebBook:] synonym: "gebrannter Kalk" RELATED [ChEBI:] synonym: "InChI=1/Ca.O" RELATED InChI [ChEBI:] synonym: "InChIKey=ODINCKMPIJJUCX-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Kalziumoxid" RELATED [ChEBI:] synonym: "Lime" RELATED [KEGG COMPOUND:] synonym: "O=[Ca]" RELATED SMILES [ChEBI:] synonym: "quicklime" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1305-78-8 "CAS Registry Number" xref: Gmelin:485425 "Gmelin Registry Number" xref: KEGG COMPOUND:1305-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C13140 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1305-78-8 "CAS Registry Number" is_a: CHEBI:48232 ! calcium oxides [Term] id: CHEBI:31346 name: calcium sulfate def: "A calcium salt that has formula CaO4S." [] synonym: "[Ca++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "anhydrous gypsum" RELATED [NIST Chemistry WebBook:] synonym: "Calcium sulfate" EXACT [KEGG COMPOUND:] synonym: "calcium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "calcium sulphate" RELATED [ChEBI:] synonym: "CaO4S" RELATED FORMULA [ChEBI:] synonym: "CaSO4" RELATED [IUPAC:] synonym: "InChI=1/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCa.O4S/qm;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OSGAYBCDTDRGGQ-JDJVHDTFCO" RELATED InChIKey [ChEBI:] synonym: "Kalziumsulfat" RELATED [ChEBI:] synonym: "O4S.Ca" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:7778-18-9 "CAS Registry Number" xref: KEGG COMPOUND:7778-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C13194 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7778-18-9 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt [Term] id: CHEBI:31347 name: camostat methanesulfonate is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38037 ! methanesulfonate salt [Term] id: CHEBI:31348 name: capecitabine def: "A cytidine that has formula C15H22FN3O6." [] synonym: "(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester" RELATED [KEGG COMPOUND:] synonym: "5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22FN3O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Capecitabin" RELATED [ChEBI:] synonym: "capecitabina" RELATED INN [ChEBI:] synonym: "capecitabine" RELATED INN [KEGG DRUG:] synonym: "capecitabine" RELATED INN [ChEBI:] synonym: "capecitabinum" RELATED INN [ChEBI:] synonym: "CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=GAGWJHPBXLXJQN-WSDNTSAQDY" RELATED InChIKey [ChEBI:] synonym: "pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate" RELATED [ChemIDplus:] synonym: "Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate" RELATED [IUPAC:] synonym: "Xeloda" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:154361-50-9 "CAS Registry Number" xref: DrugBank:DB01101 "DrugBank" xref: KEGG COMPOUND:154361-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C12650 "KEGG COMPOUND" xref: KEGG DRUG:D01223 "KEGG DRUG" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:23524 ! cytidines is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:31349 name: carbazochrome is_a: CHEBI:24828 ! indoles relationship: has_functional_parent CHEBI:28306 ! semicarbazide [Term] id: CHEBI:31350 name: carbazochrome sodium sulfonate is_a: CHEBI:24828 ! indoles is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_functional_parent CHEBI:31349 ! carbazochrome [Term] id: CHEBI:31353 name: carbinoxamine maleate def: "The maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease." [] synonym: "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleate" RELATED [ChemIDplus:] synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" RELATED [ChEBI:] synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/f/h;5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVNWHCVWDRNXAZ-YQUVJEFBDL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "p-carbinoxamine maleate" RELATED [ChemIDplus:] synonym: "paracarbinoxamine maleate" RELATED [ChEBI:] xref: Beilstein:6557352 "Beilstein Registry Number" xref: ChemIDplus:3505-38-2 "CAS Registry Number" xref: DrugBank:DB00748 "DrugBank" xref: KEGG DRUG:3505-38-2 "CAS Registry Number" xref: KEGG DRUG:D01336 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:3398 ! carbinoxamine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:31355 name: carboplatin alt_id: CHEBI:400022 def: "A platinum coordination entity that has formula C6H12N2O4Pt." [] synonym: "(SP-4-2)-diammine[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "C6H12N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "C6H6O4Pt.2H3N" RELATED FORMULA [KEGG DRUG:] synonym: "Carboplatin" EXACT [KEGG DRUG:] synonym: "cbdca" RELATED [ChemIDplus:] synonym: "cis-(1,1-cyclobutanedicarboxylato)diammineplatinum(II)" RELATED [ChemIDplus:] synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum" RELATED [ChemIDplus:] synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum(II)" RELATED [ChemIDplus:] synonym: "InChI=1/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2/fC6H6O4.2H3N.Pt/q-2;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OLESAACUTLOWQZ-DRGNIJNRCF" RELATED InChIKey [ChEBI:] synonym: "Paraplatin" RELATED [ChemIDplus:] xref: ChemIDplus:41575-94-4 "CAS Registry Number" xref: Gmelin:1044703 "Gmelin Registry Number" xref: Gmelin:51428 "Gmelin Registry Number" xref: KEGG DRUG:41575-94-4 "CAS Registry Number" xref: KEGG DRUG:D01363 "KEGG DRUG" is_a: CHEBI:33862 ! platinum coordination entity relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:31358 name: carindacillin sodium def: "An organic sodium salt that has formula C26H25N2O6S.Na." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C26H25N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "C26H25N2O6S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbenicillin indanyl sodium" RELATED [KEGG COMPOUND:] synonym: "Carindacillin sodium" EXACT [KEGG COMPOUND:] synonym: "Geocillin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1/fC26H25N2O6S.Na/h27H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QFWPXOXWAUAYAB-VBWNJVRHDY" RELATED InChIKey [ChEBI:] synonym: "indanyl carbenicillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 5-indanylcarbenicillin" RELATED [ChEBI:] synonym: "sodium 6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:] xref: ChemIDplus:26605-69-6 "CAS Registry Number" xref: KEGG COMPOUND:26605-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C12712 "KEGG COMPOUND" xref: KEGG DRUG:D01283 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52016 ! carindacillin(1-) [Term] id: CHEBI:3136 name: bixin synonym: "COC(=O)\\C=C\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=RAFGELQLHMBRHD-DXVINZSRDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:35311 ! carotenoic acid [Term] id: CHEBI:31363 name: carumonam sodium def: "The disodium salt of carumonam." [] synonym: "[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C12H12N6Na2O10S2" RELATED FORMULA [ChEBI:] synonym: "C12H12N6O10S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carumonam disodium salt" RELATED [ChemIDplus:] synonym: "Carumonam sodium" EXACT [KEGG COMPOUND:] synonym: "disodium ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfonatoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1/fC12H12N6O10S2.2Na/h16H,13-14H2;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=BGGXRVPCJUKHTQ-RIRNRFSXDM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:86832-68-0 "CAS Registry Number" xref: KEGG COMPOUND:86832-68-0 "CAS Registry Number" xref: KEGG COMPOUND:C13016 "KEGG COMPOUND" xref: KEGG DRUG:D01560 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:55492 ! carumonam(1-) [Term] id: CHEBI:31368 name: cefepime hydrochloride def: "The monohydrate of the dihydrochloride salt of cefepime. Active against both Gram-positive and Gram-negative organisms, it is used for treatment of severe nosocomial pneumonia, infections caused by multi-resistant microorganisms (e.g. Pseudomonas aeruginosa) and empirical treatment of febrile neutropenia." [] synonym: "1-(((6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3- yl)methyl)-1-methylpyrrolidinium chloride, 7(2)-(Z)-(O-methyloxime) monohydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium chloride hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid chloride hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28Cl2N6O6S2" RELATED FORMULA [ChEBI:] synonym: "Cefepime dihydrochloride" RELATED [KEGG COMPOUND:] synonym: "cefepime dihydrochloride monohydrate" RELATED [ChEBI:] synonym: "cefepime HCl" RELATED [ChemIDplus:] synonym: "Cefepime hydrochloride" EXACT [KEGG COMPOUND:] synonym: "cefepime hydrochloride hydrate" RELATED [ChEBI:] synonym: "InChI=1/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1/fC19H25N6O5S2.ClH.Cl.H2O/h22,28H,20H2;;1h;/q+1;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=LRAJHPGSGBRUJN-REJZVHKPDL" RELATED InChIKey [ChEBI:] synonym: "O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:123171-59-5 "CAS Registry Number" xref: KEGG COMPOUND:123171-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C12557 "KEGG COMPOUND" xref: KEGG DRUG:D01157 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:35505 ! hydrate is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:59349 ! cefepime(1+) relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:31370 name: cefmenoxime hydrochloride def: "The hemihydrochloride salt of cefmenoxime." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "2C16H17N9O5S3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydropenam-4-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O.[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C32H35ClN18O10S6" RELATED FORMULA [ChEBI:] synonym: "Cefmenoxime HCl" RELATED [ChemIDplus:] synonym: "Cefmenoxime hemihydrochloride" RELATED [ChemIDplus:] synonym: "CMX" RELATED [KEGG DRUG:] synonym: "InChI=1/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1/f2C16H17N9O5S3.Cl.H/h2*19,28H,17H2;1h;/q;;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPTNDTIREFCQLK-NGGPDZEEDU" RELATED InChIKey [ChEBI:] xref: Beilstein:5710303 "Beilstein Registry Number" xref: ChemIDplus:75738-58-8 "CAS Registry Number" xref: KEGG DRUG:75738-58-8 "CAS Registry Number" xref: KEGG DRUG:D01739 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:55490 ! cefmenoxime [Term] id: CHEBI:31373 name: cefotiam hexetil dihydrochloride def: "The dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam." [] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H39Cl2N9O7S3" RELATED FORMULA [ChEBI:] synonym: "cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester dihydrochloride" RELATED [ChEBI:] synonym: "cefotiam hexetil HCl" RELATED [ChemIDplus:] synonym: "cefotiam hexetil hydrochloride" RELATED [KEGG DRUG:] synonym: "Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1/f/h30H,28H2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FFSANQNELHESQJ-FFCXIURMDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95789-30-3 "CAS Registry Number" xref: KEGG DRUG:95789-30-3 "CAS Registry Number" xref: KEGG DRUG:D01415 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_functional_parent CHEBI:355510 ! cefotiam relationship: has_part CHEBI:59211 ! cefotiam hexetil ester relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:31374 name: cefotiam dihydrochloride def: "The dihydrochloride salt of cefotiam." [] synonym: "(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "7(R)-(2-(2-amino-4-thiazolyl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid dihydrochloride" RELATED [ChemIDplus:] synonym: "7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H25Cl2N9O4S3" RELATED FORMULA [ChEBI:] synonym: "cefotiam hydrochloride" RELATED [KEGG DRUG:] synonym: "Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1/f/h21,30H,19H2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=BWRRTAXZCKVRON-OZKLCUREDS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66309-69-1 "CAS Registry Number" xref: DrugBank:DB00229 "DrugBank" xref: KEGG DRUG:D01819 "KEGG DRUG" xref: Patent:DE2738711 "Patent" xref: Patent:US4146710 "Patent" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:355510 ! cefotiam relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:31377 name: cefpiramide sodium def: "The sodium salt of cefpiramide." [] synonym: "[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C25H23N8NaO7S2" RELATED FORMULA [ChEBI:] synonym: "Cefpiramide sodium" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1/fC25H23N8O7S2.Na/h27-28,35H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=RIWWMGQFMUUYIY-ZMZFFEEIDO" RELATED InChIKey [ChEBI:] synonym: "sodium (6R,7R)-7-((R)-2-(4-hydroxy-6-methylnicotinamido)-2-(p-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate" RELATED [ChemIDplus:] synonym: "sodium (6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:74849-93-7 "CAS Registry Number" xref: DrugBank:DB00430 "DrugBank" xref: KEGG COMPOUND:74849-93-7 "CAS Registry Number" xref: KEGG COMPOUND:C13376 "KEGG COMPOUND" xref: KEGG DRUG:D01904 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59214 ! cefpiramide(1-) [Term] id: CHEBI:31378 name: cefpirome sulfate is_a: CHEBI:38017 ! azaheterocycle sulfate salt relationship: has_functional_parent CHEBI:3503 ! cefpirome [Term] id: CHEBI:31384 name: cefuzonam sodium def: "The sodium salt of cefuzonam." [] synonym: "C16H14N7NaO5S4" RELATED FORMULA [ChEBI:] synonym: "C16H14N7O5S4.Na" RELATED FORMULA [KEGG DRUG:] synonym: "cefzoname sodium" RELATED [ChemIDplus:] synonym: "CZON" RELATED [ChemIDplus:] synonym: "sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:82219-81-6 "CAS Registry Number" xref: KEGG DRUG:D01687 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:55494 ! cefuzonam(1-) [Term] id: CHEBI:31387 name: cetrorelix acetate def: "The acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast." [] synonym: "C72H96ClN17O16" RELATED FORMULA [ChEBI:] synonym: "CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "cetrorelix acetate" EXACT [KEGG DRUG:] synonym: "InChI=1/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1/f/h73,77-87H,72,74-75H2;3H" RELATED InChI [ChEBI:] synonym: "InChIKey=KFEFLCOCAHJBEA-VSMDNYHMDI" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10056468 "Beilstein Registry Number" xref: ChemIDplus:145672-81-7 "CAS Registry Number" xref: DrugBank:DB00050 "DrugBank" xref: KEGG DRUG:D01685 "KEGG DRUG" is_a: CHEBI:25676 ! oligopeptide is_a: CHEBI:59230 ! acetate salt relationship: has_part CHEBI:59224 ! cetrorelix relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:59229 ! GnRH antagonist [Term] id: CHEBI:31389 name: chelidonine alt_id: CHEBI:622694 def: "A benzophenanthridine alkaloid that has formula C20H19NO5." [] synonym: "(+)-chelidonine" RELATED [ChemIDplus:] synonym: "[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc1c3OCOc3ccc21" RELATED SMILES [ChEBI:] synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chelidonin" RELATED [ChemIDplus:] synonym: "chelidonine" EXACT IUPAC_NAME [IUPAC:] synonym: "Chelidonine" EXACT [KEGG COMPOUND:] synonym: "Helidonine" RELATED [ChemIDplus:] synonym: "InChI=1/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHKISGDRQRSCII-ZOCIIQOWBJ" RELATED InChIKey [ChEBI:] synonym: "Khelidonin" RELATED [ChemIDplus:] synonym: "Stylophorin" RELATED [ChemIDplus:] xref: Beilstein:4275089 "Beilstein Registry Number" xref: Beilstein:97913 "Beilstein Registry Number" xref: ChemIDplus:476-32-4 "CAS Registry Number" xref: KEGG COMPOUND:476-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C12242 "KEGG COMPOUND" is_a: CHEBI:35506 ! alkaloid fundamental parent is_a: CHEBI:38517 ! benzophenanthridine alkaloid [Term] id: CHEBI:3139 name: bleomycin A2 alt_id: CHEBI:165316 alt_id: CHEBI:357107 alt_id: CHEBI:41102 alt_id: CHEBI:653800 alt_id: CHEBI:653835 def: "A bleomycin that has formula C55H84N17O21S3." [] synonym: "(betaR)-N(alpha)-{[6-amino-2-((1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl)-5-methylpyrimidin-4-yl]carbonyl}-beta-{2-O-[3-O-(aminocarbonyl)-alpha-D-mannopyranosyl]-alpha-L-gulopyranosyloxy}-N-[(1R,2S,3S)-5-({(1S,2R)-1-[({2-[4-({[3-(dimethylsulfonio)propyl]amino}carbonyl)-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)carbonyl]-2-hydroxypropyl}amino)-3-hydroxy-4-methyl-5-oxopentan-2-yl]-L-histidinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@]([H])(C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "Bleomycin" RELATED [KEGG COMPOUND:] synonym: "Bleomycin" RELATED [ChEMBL:] synonym: "Bleomycin A2" EXACT [KEGG COMPOUND:] synonym: "bleomycin A2" EXACT [ChemIDplus:] synonym: "bleomycin A2" EXACT [ChEMBL:] synonym: "BLEOMYCIN A2" EXACT [PDBeChem:] synonym: "C55H84N17O21S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1/fC55H84N17O21S3/h61-63,66,70-71H,57-60H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYVAGSVQBOHSSS-IIMGSDJHDB" RELATED InChIKey [ChEBI:] synonym: "N(1)-[3-(dimethylsulfonio)propyl]bleomycinamide" RELATED [ChemIDplus:] xref: Beilstein:4379083 "Beilstein Registry Number" xref: ChEMBL:12477361 "PubMed citation" xref: ChemIDplus:11116-31-7 "CAS Registry Number" xref: Gmelin:1667354 "Gmelin Registry Number" xref: KEGG COMPOUND:11056-06-7 "CAS Registry Number" xref: KEGG COMPOUND:C06854 "KEGG COMPOUND" xref: PDBeChem:BLM "PDBeChem" is_a: CHEBI:22907 ! bleomycin [Term] id: CHEBI:31398 name: ciclopirox olamine alt_id: CHEBI:489955 alt_id: CHEBI:566263 def: "The ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections." [] synonym: "2-hydroxyethanaminium 6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCO.Cc1cc(C2CCCCC2)n([O-])c(=O)c1" RELATED SMILES [ChEBI:] synonym: "C14H24N2O3" RELATED FORMULA [ChEBI:] synonym: "ciclopirox ethanolamine salt" RELATED [ChemIDplus:] synonym: "InChI=1/C12H16NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10H,2-6H2,1H3;4H,1-3H2/q-1;/p+1/fC12H16NO2.C2H8NO/h;3H/qm;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKUKJIQHPXYJTP-DWCVCVNQCV" RELATED InChIKey [ChEBI:] xref: Beilstein:6494273 "Beilstein Registry Number" xref: ChEMBL:17346860 "PubMed citation" xref: ChEMBL:17540482 "PubMed citation" xref: ChemIDplus:41621-49-2 "CAS Registry Number" xref: DrugBank:DB01188 "DrugBank" xref: KEGG DRUG:41621-49-2 "CAS Registry Number" xref: KEGG DRUG:D01364 "KEGG DRUG" is_a: CHEBI:38183 ! pyridone is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:453011 ! ciclopirox relationship: has_part CHEBI:57603 ! 2-hydroxyethan-1-aminium relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:59010 ! antiseborrheic [Term] id: CHEBI:31399 name: cilnidipine alt_id: CHEBI:551341 def: "A diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as a hypertensive." [] synonym: "(+-)-(E)-cinnamyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate" RELATED [ChemIDplus:] synonym: "2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H28N2O7" RELATED FORMULA [ChEBI:] synonym: "cilnidipine" RELATED INN [ChemIDplus:] synonym: "COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=KJEBULYHNRNJTE-DHZHZOJOBZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:132203-70-4 "CAS Registry Number" xref: KEGG DRUG:D01173 "KEGG DRUG" xref: Patent:EP161877 "Patent" xref: Patent:US4672068 "Patent" is_a: CHEBI:50075 ! dihydropyridine relationship: has_role CHEBI:35554 ! cardiovascular drug relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:31401 name: cilostazol alt_id: CHEBI:150440 def: "3,4-Dihydroquinolin-2(1H)-one in which the hydrogen at position 6 is substiuted by a 4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy group. A phosphodiesterase inhibitor with antiplatelet and vasodilating activity, it is used in the management of the symptoms of peripheral vascular disease, particularly pain in the legs which develops during exercise but disappears at rest." [] synonym: "3,4-dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-2(1H)-quinolinone" RELATED [ChemIDplus:] synonym: "6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone" RELATED [ChemIDplus:] synonym: "6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydrocarbostyril" RELATED [ChemIDplus:] synonym: "6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one" RELATED [ChEMBL:] synonym: "6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27N5O2" RELATED FORMULA [ChEBI:] synonym: "cilostazol" RELATED INN [ChemIDplus:] synonym: "cilostazolum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRGUKTPIGVIEKM-PKSOQXRJCO" RELATED InChIKey [ChEBI:] synonym: "O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1" RELATED SMILES [ChEBI:] xref: Beilstein:3632017 "Beilstein Registry Number" xref: ChEMBL:17500510 "PubMed citation" xref: ChEMBL:9873372 "PubMed citation" xref: ChemIDplus:73963-72-1 "CAS Registry Number" xref: DrugBank:DB01166 "DrugBank" xref: KEGG DRUG:73963-72-1 "CAS Registry Number" xref: KEGG DRUG:D01896 "KEGG DRUG" xref: Patent:BE878548 "Patent" xref: Patent:US4277479 "Patent" is_a: CHEBI:24995 ! lactam is_a: CHEBI:35689 ! tetrazoles relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:48676 ! fibrin modulating drug relationship: has_role CHEBI:50218 ! phosphodiesterase inhibitor relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:31403 name: cinnarizine alt_id: CHEBI:166311 def: "A N-alkylpiperazine that has formula C26H28N2." [] synonym: "1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine" RELATED [ChemIDplus:] synonym: "1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Benzhydryl-4-cinnamylpiperazin" RELATED [ChemIDplus:] synonym: "1-Cinnamyl-4-(diphenylmethyl)piperazine" RELATED [ChemIDplus:] synonym: "C1CN(CCN1C\\C=C\\c2ccccc2)C(c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "C26H28N2" RELATED FORMULA [KEGG DRUG:] synonym: "cinarizina" RELATED INN [WHO MedNet:] synonym: "cinnarizine" RELATED INN [WHO MedNet:] synonym: "cinnarizine" RELATED INN [COMe:] synonym: "cinnarizinum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=DERZBLKQOCDDDZ-JLHYYAGUBG" RELATED InChIKey [ChEBI:] xref: Beilstein:626121 "Beilstein Registry Number" xref: ChemIDplus:298-57-7 "CAS Registry Number" xref: DrugBank:DB00568 "DrugBank" xref: KEGG DRUG:D01295 "KEGG DRUG" xref: Patent:US2882271 "Patent" is_a: CHEBI:46845 ! N-alkylpiperazine relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:38215 ! calcium channel blocker relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:31410 name: clenbuterol hydrochloride def: "The monohydrochloride salt of clenbuterol." [] synonym: "(+-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(+-)-clenbuterol monohydrochloride" RELATED [ChEBI:] synonym: "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol hydrochloride" RELATED [ChEBI:] synonym: "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol monohydrochloride" RELATED [ChEBI:] synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol hydrochloride" RELATED [ChemIDplus:] synonym: "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol monohydrochloride" RELATED [ChEBI:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "clenbuterol clorhidrato" RELATED [ChemIDplus:] synonym: "clenbuterol HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:5780956 "Beilstein Registry Number" xref: KEGG DRUG:21898-19-1 "CAS Registry Number" xref: KEGG DRUG:D01360 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:174690 ! clenbuterol relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35524 ! sympathomimetic agent [Term] id: CHEBI:31413 name: clobazam alt_id: CHEBI:211390 def: "7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics." [] synonym: "1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine" RELATED [ChemIDplus:] synonym: "7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione" RELATED [ChEMBL:] synonym: "7-chloro-1-methyl-5-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13ClN2O2" RELATED FORMULA [ChEBI:] synonym: "clobazam" RELATED INN [ChemIDplus:] synonym: "CLOBAZAM" EXACT [ChEMBL:] synonym: "clobazamum" RELATED INN [ChemIDplus:] synonym: "CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXOXHMZGEKVPMT-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:758410 "Beilstein Registry Number" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:16190747 "PubMed citation" xref: ChEMBL:1977910 "PubMed citation" xref: ChemIDplus:22316-47-8 "CAS Registry Number" xref: DrugBank:DB00349 "DrugBank" xref: KEGG DRUG:22316-47-8 "CAS Registry Number" xref: KEGG DRUG:D01253 "KEGG DRUG" xref: NIST Chemistry WebBook:22316-47-8 "CAS Registry Number" xref: Patent:BE707667 "Patent" xref: Patent:US3984398 "Patent" is_a: CHEBI:35500 ! 1,4-benzodiazepinone relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35623 ! anticonvulsant [Term] id: CHEBI:31414 name: clobetasol propionate alt_id: CHEBI:205078 alt_id: CHEBI:231930 alt_id: CHEBI:282070 def: "The 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis." [] synonym: "(11beta,16beta)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "C25H32ClFO5" RELATED FORMULA [ChEBI:] synonym: "clobetasol 17-propanoate" RELATED [ChEBI:] synonym: "clobetasol 17-propionate" RELATED [ChemIDplus:] synonym: "InChI=1/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBGUOGMQLZIXBE-XGQKBEPLBR" RELATED InChIKey [ChEBI:] xref: Beilstein:4769432 "Beilstein Registry Number" xref: ChemIDplus:25122-46-7 "CAS Registry Number" xref: DrugBank:DB01013 "DrugBank" xref: KEGG DRUG:25122-46-7 "CAS Registry Number" xref: KEGG DRUG:D01272 "KEGG DRUG" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid relationship: has_functional_parent CHEBI:205919 ! clobetasol relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:31419 name: cloperastine fendizoate is_a: CHEBI:48737 ! N-oxyethylpiperidine relationship: has_functional_parent CHEBI:16150 ! benzoate [Term] id: CHEBI:31426 name: cloxazolam is_a: CHEBI:35502 ! oxazolobenzodiazepine [Term] id: CHEBI:31430 name: conivaptan hydrochloride def: "The hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH)." [] synonym: "4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide monohydrochloride" RELATED [ChemIDplus:] synonym: "C32H27ClN4O2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1" RELATED SMILES [ChEBI:] synonym: "conivaptan HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H/f/h34-35H;" RELATED InChI [ChEBI:] synonym: "InChIKey=BTYHAFSDANBVMJ-ZCSFMFOBCM" RELATED InChIKey [ChEBI:] synonym: "N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8667691 "Beilstein Registry Number" xref: ChemIDplus:168626-94-6 "CAS Registry Number" xref: DrugBank:DB00872 "DrugBank" xref: KEGG DRUG:168626-94-6 "CAS Registry Number" xref: KEGG DRUG:D01236 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:681850 ! conivaptan relationship: has_role CHEBI:59680 ! vasopressin receptor antagonist [Term] id: CHEBI:31439 name: crotamiton def: "The amide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred." [] synonym: "C13H17NO" RELATED FORMULA [ChEBI:] synonym: "CCN(C(=O)C=CC)c1ccccc1C" RELATED SMILES [ChEBI:] synonym: "crotalgin" RELATED [DrugBank:] synonym: "crotamiton" RELATED INN [ChemIDplus:] synonym: "crotamitone" RELATED [DrugBank:] synonym: "crotamitonum" RELATED INN [ChemIDplus:] synonym: "crotonyl-N-ethyl-o-toluidine" RELATED [ChemIDplus:] synonym: "InChI=1/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNTGGZPQPQTDQF-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N-ethyl-N-(2-methylphenyl)but-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethyl-o-crotonotoluidide" RELATED [ChemIDplus:] xref: Beilstein:3275497 "Beilstein Registry Number" xref: ChemIDplus:483-63-6 "CAS Registry Number" xref: DrugBank:DB00265 "DrugBank" xref: KEGG DRUG:483-63-6 "CAS Registry Number" xref: KEGG DRUG:D01381 "KEGG DRUG" xref: NIST Chemistry WebBook:483-63-6 "CAS Registry Number" xref: Patent:GB615137 "Patent" is_a: CHEBI:51751 ! enamide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:59683 ! antipruritic drug [Term] id: CHEBI:31440 name: copper(2+) sulfate pentahydrate alt_id: CHEBI:370227 def: "The pentahydrate of copper(2+) sulfate." [] synonym: "[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "copper(2+) sulfate (1:1) pentahydrate" RELATED [ChemIDplus:] synonym: "copper(2+) sulfate pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(2+) sulfate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) sulfate, pentahydrate" RELATED [ChemIDplus:] synonym: "CuO4S.5H2O" RELATED FORMULA [ChEBI:] synonym: "Cupric sulfate" RELATED [KEGG COMPOUND:] synonym: "cupric sulfate pentahydrate" RELATED [ChemIDplus:] synonym: "CuSO4" RELATED [ChEMBL:] synonym: "CuSO4.5H2O" RELATED [IUPAC:] synonym: "InChI=1/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2/fCu.O4S.5H2O/qm;-2;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JZCCFEFSEZPSOG-QLBZKNHHCL" RELATED InChIKey [ChEBI:] synonym: "O4S.Cu.5H2O" RELATED FORMULA [KEGG COMPOUND:] xref: ChEMBL:3351847 "PubMed citation" xref: ChemIDplus:7758-99-8 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" xref: KEGG COMPOUND:C12279 "KEGG COMPOUND" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:121741 ! copper sulphate(5.H2O) relationship: has_part CHEBI:23414 ! copper(2+) sulfate [Term] id: CHEBI:31441 name: fluticasone propionate alt_id: CHEBI:501141 def: "A corticosteroid that has formula C25H31F3O5S." [] synonym: "6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])C[C@H](F)C4=CC(=O)C=C[C@]34C" RELATED SMILES [ChEBI:] synonym: "C25H31F3O5S" RELATED FORMULA [KEGG DRUG:] synonym: "Cutivate" RELATED BRAND_NAME [DrugBank:] synonym: "Fluticasone propionate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMWTYOKRWGGJOA-CENSZEJFBT" RELATED InChIKey [ChEBI:] xref: Beilstein:6944704 "Beilstein Registry Number" xref: ChemIDplus:80474-14-2 "CAS Registry Number" xref: DrugBank:DB00588 "DrugBank" xref: KEGG DRUG:D01708 "KEGG DRUG" xref: Patent:NL8100707 "Patent" xref: Patent:US4335121 "Patent" is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36243 ! propanoate ester is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:47880 ! steroid ester is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid is_a: CHEBI:50858 ! corticosteroid relationship: has_parent_hydride CHEBI:35509 ! androstane relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:31442 name: cyanidin 3-O-(6-O-malonyl-beta-D-glucoside) def: "An anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanidin 3-O-(6'-O-malonylglucoside)" RELATED [KEGG COMPOUND:] synonym: "Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "Cyanidin-3-(6'-malonylglucoside)" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1/fC24H23O14/h25-29H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROQLTZUOXIQBDO-UYCJUKCXDJ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4914838 "Beilstein Registry Number" xref: KEGG COMPOUND:171828-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C12643 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) [Term] id: CHEBI:31444 name: cyclacillin def: "A penicillin that has formula C15H23N3O4S." [] synonym: "(1-aminocyclohexyl)penicillin" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-(1-aminocyclohexanecarboxamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "6-(1-aminocyclohexylcarboxamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "6beta-(1-aminocyclohexanecarboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C3(N)CCCCC3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Bastcillin" RELATED BRAND_NAME [DrugBank:] synonym: "C15H23N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Calthor" RELATED BRAND_NAME [DrugBank:] synonym: "ciclacilina" RELATED INN [ChemIDplus:] synonym: "ciclacillin" RELATED INN [KEGG DRUG:] synonym: "ciclacilline" RELATED INN [ChemIDplus:] synonym: "ciclacillinum" RELATED INN [ChemIDplus:] synonym: "Citosarin" RELATED BRAND_NAME [DrugBank:] synonym: "Cyclacillin" EXACT [KEGG COMPOUND:] synonym: "Cyclapen" RELATED BRAND_NAME [DrugBank:] synonym: "Cyclapen-W" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1/f/h17,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGBLNBBNRORJKI-LNONHFHSDY" RELATED InChIKey [ChEBI:] synonym: "Syngacillin" RELATED BRAND_NAME [DrugBank:] synonym: "Ultracillin" RELATED BRAND_NAME [DrugBank:] synonym: "Vastcillin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Vipicil" RELATED BRAND_NAME [DrugBank:] synonym: "Wyvital" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:849154 "Beilstein Registry Number" xref: ChemIDplus:3485-14-1 "CAS Registry Number" xref: DrugBank:DB01000 "DrugBank" xref: KEGG COMPOUND:3485-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C12766 "KEGG COMPOUND" xref: KEGG DRUG:D01334 "KEGG DRUG" xref: Patent:DE1800698 "Patent" xref: Patent:US3194802 "Patent" xref: Patent:US3478018 "Patent" is_a: CHEBI:17334 ! penicillin [Term] id: CHEBI:31448 name: cyclothiazide alt_id: CHEBI:47361 alt_id: CHEBI:598653 def: "3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema." [] synonym: "3-(bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:] synonym: "6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "6-chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChemIDplus:] synonym: "6-chloro-3-(2-norbornen-5-yl)-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "C14H16ClN3O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C14H16ClN3O4S2" RELATED FORMULA [ChEBI:] synonym: "ciclotiazida" RELATED INN [ChemIDplus:] synonym: "Cyclothiazide" EXACT [KEGG COMPOUND:] synonym: "cyclothiazide" RELATED INN [ChemIDplus:] synonym: "cyclothiazidum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)/f/h16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BOCUKUHCLICSIY-ZHLVXTBQCJ" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:722843 "Beilstein Registry Number" xref: ChEMBL:19338354 "PubMed citation" xref: ChemIDplus:2259-96-3 "CAS Registry Number" xref: DrugBank:DB00606 "DrugBank" xref: KEGG COMPOUND:2259-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C12685 "KEGG COMPOUND" xref: KEGG DRUG:D01256 "KEGG DRUG" xref: NIST Chemistry WebBook:2259-96-3 "CAS Registry Number" xref: Patent:US3275625 "Patent" xref: PDBeChem:CYZ "PDBeChem" is_a: CHEBI:50265 ! benzothiadiazine relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:31450 name: cyphenothrin def: "A cyclopropane that has formula C24H25NO3." [] synonym: "C24H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyphenothrin" EXACT [KEGG COMPOUND:] synonym: "d.d-T-Cyphenothrin" RELATED [KEGG DRUG:] synonym: "InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FJDPATXIBIBRIM-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:2904235 "Beilstein Registry Number" xref: ChemIDplus:39515-40-7 "CAS Registry Number" xref: KEGG COMPOUND:39515-40-7 "CAS Registry Number" xref: KEGG COMPOUND:C12962 "KEGG COMPOUND" xref: KEGG DRUG:D01511 "KEGG DRUG" is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:31457 name: decanal def: "A fatty aldehyde that has formula C10H20O." [] synonym: "1-Decanal" RELATED [KEGG COMPOUND:] synonym: "1-decyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "capraldehyde" RELATED [NIST Chemistry WebBook:] synonym: "caprinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "decanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Decanal" EXACT [KEGG COMPOUND:] synonym: "decanaldehyde" RELATED [ChemIDplus:] synonym: "InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KSMVZQYAVGTKIV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "n-decaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-decanal" RELATED [NIST Chemistry WebBook:] synonym: "n-decyl aldehyde" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:112-31-2 "CAS Registry Number" xref: ChemIDplus:1362530 "Beilstein Registry Number" xref: Gmelin:218612 "Gmelin Registry Number" xref: KEGG COMPOUND:112-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C12307 "KEGG COMPOUND" xref: LIPID MAPS:LMFA06000052 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-31-2 "CAS Registry Number" is_a: CHEBI:35746 ! fatty aldehyde [Term] id: CHEBI:31459 name: 3,7,12-trioxo-5beta-cholanic acid alt_id: CHEBI:615105 def: "An oxo-5beta-cholanic acid that has formula C24H34O5." [] synonym: "3,7,12-Triketo-5beta-cholanoic acid" RELATED [KEGG COMPOUND:] synonym: "3,7,12-triketocholanic acid" RELATED [ChemIDplus:] synonym: "3,7,12-trioxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7,12-trioxo-5beta-cholanic acid" EXACT [ChemIDplus:] synonym: "3,7,12-trioxocholanic acid" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Decholin" RELATED [ChemIDplus:] synonym: "Dehydrocholic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHXPGWPVLFPUSM-MIVYEIAUDZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3226734 "Beilstein Registry Number" xref: ChemIDplus:81-23-2 "CAS Registry Number" xref: Gmelin:1109714 "Gmelin Registry Number" xref: KEGG COMPOUND:81-23-2 "CAS Registry Number" xref: KEGG COMPOUND:C13154 "KEGG COMPOUND" xref: KEGG DRUG:D01693 "KEGG DRUG" xref: LIPID MAPS:LMST04010106 "LIPID MAPS instance" is_a: CHEBI:25753 ! oxo-5beta-cholanic acid [Term] id: CHEBI:3146 name: N(alpha)-t-butoxycarbonyl-L-asparagine def: "The N(alpha)-t-butoxycarbonyl derivative of L-asparagine" [] synonym: "Boc-Asn" RELATED [KEGG COMPOUND:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1/f/h11,13H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FYYSQDHBALBGHX-PMLNJBPMDM" RELATED InChIKey [ChEBI:] synonym: "N(2)-(tert-butoxycarbonyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:] synonym: "N(a)-tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:] synonym: "N-(tert-Butoxycarbonyl)-L-asparagine" RELATED [ChemIDplus:] synonym: "N-(tert-Butoxycarbonyl)asparagine" RELATED [ChemIDplus:] synonym: "N-alpha-Boc-L-asparagine" RELATED [KEGG COMPOUND:] synonym: "N2-((1,1-Dimethylethoxy)carbonyl)-L-asparagine" RELATED [ChemIDplus:] synonym: "N2-((tert-Butoxy)carbonyl)-L-asparagine" RELATED [ChemIDplus:] synonym: "tert-Butoxycarbonyl-L-asparagine" RELATED [ChemIDplus:] synonym: "tert-Butoxycarbonylasparagine" RELATED [ChemIDplus:] synonym: "tert-Butyloxycarbonyl-L-asparagine" RELATED [ChemIDplus:] xref: Beilstein:1977963 "Beilstein Registry Number" xref: ChemIDplus:7536-55-2 "CAS Registry Number" xref: KEGG COMPOUND:7536-55-2 "CAS Registry Number" xref: KEGG COMPOUND:C01410 "KEGG COMPOUND" is_a: CHEBI:52987 ! L-asparagine derivative relationship: has_functional_parent CHEBI:17196 ! L-asparagine [Term] id: CHEBI:31460 name: desferrioxamine B mesylate def: "A methanesulfonate salt that has formula C26H52N6SO11." [] synonym: "[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "C25H48N6O8.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C26H52N6SO11" RELATED FORMULA [ChEBI:] synonym: "Deferoxamine B mesylate" RELATED [ChemIDplus:] synonym: "Deferoxamine mesylate" RELATED [ChemIDplus:] synonym: "Deferoxamine methanesulfonate" RELATED [ChemIDplus:] synonym: "Desferal" RELATED BRAND_NAME [DrugBank:] synonym: "Desferin" RELATED BRAND_NAME [DrugBank:] synonym: "Desferrioxamine mesylate" RELATED [ChemIDplus:] synonym: "Desferrioxamine methanesulfonate" RELATED [ChemIDplus:] synonym: "InChI=1/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)/fC25H48N6O8.CH3O3S.H/h27-28H;;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDDIJAWJANBQLJ-ILTSGQMICL" RELATED InChIKey [ChEBI:] synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6047788 "Beilstein Registry Number" xref: ChemIDplus:138-14-7 "CAS Registry Number" xref: DrugBank:DB00746 "DrugBank" xref: KEGG DRUG:D01186 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:4356 ! desferrioxamine B relationship: has_role CHEBI:38157 ! iron chelator relationship: has_role CHEBI:50247 ! antidote [Term] id: CHEBI:31461 name: dehydrorabelomycin def: "An angucycline that has formula C19H12O5." [] synonym: "1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3c(O)cc2c1" RELATED SMILES [ChEBI:] synonym: "Dehydrorabelomycin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PQVIKROZFPIERS-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12390 "KEGG COMPOUND" is_a: CHEBI:48130 ! angucycline [Term] id: CHEBI:31463 name: delphinidin 3-O-beta-D-glucoside def: "An anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." [] synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Delphinidin 3-glucoside" RELATED [KEGG COMPOUND:] synonym: "Delphinidin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1/fC21H21O12/h23-27H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XENHPQQLDPAYIJ-SJSAMFGGDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1695888 "Beilstein Registry Number" xref: KEGG COMPOUND:50986-17-9 "CAS Registry Number" xref: KEGG COMPOUND:C12138 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:28436 ! delphinidin [Term] id: CHEBI:31464 name: 2-deoxyribose 5-triphosphate def: "A 2-deoxyribose triphosphate with the triphosphate group at the 5-position." [] synonym: "2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Deoxyribose triphosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1/f/h8-9,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGYGUKCLUFVVQO-OFCZWPCEDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: Beilstein:6540370 "Beilstein Registry Number" xref: KEGG COMPOUND:C12347 "KEGG COMPOUND" is_a: CHEBI:55398 ! 2-deoxyribose triphosphate relationship: has_functional_parent CHEBI:28816 ! 2-deoxy-D-ribose [Term] id: CHEBI:31472 name: dexmedetomidine hydrochloride def: "A medetomidine hydrochloride that has formula C13H16N2.HCl." [] synonym: "4-((S)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:] synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1/f/h14H;" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-ZLMIUOTFDA" RELATED InChIKey [ChEBI:] synonym: "Precedex" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:8937629 "Beilstein Registry Number" xref: ChemIDplus:145108-58-3 "CAS Registry Number" xref: KEGG DRUG:D01205 "KEGG DRUG" is_a: CHEBI:48556 ! medetomidine hydrochloride relationship: has_part CHEBI:4466 ! dexmedetomidine relationship: has_role CHEBI:35717 ! sedative drug relationship: is_enantiomer_of CHEBI:48557 ! levomedetomidine hydrochloride [Term] id: CHEBI:31475 name: dibekacin sulfate def: "An aminoglycoside sulfate salt that has formula C18H37N5O8.H2SO4." [] synonym: "C18H37N5O8.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C18H37N5O8.H2O4S/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18;1-5(2,3)4/h6-18,24-27H,1-5,19-23H2;(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1/f/h;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXKUKBCVZHBTJW-UHFFVBIIDT" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "Panimycin" RELATED [KEGG DRUG:] xref: KEGG DRUG:58580-55-5 "CAS Registry Number" is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:37945 ! dibekacin [Term] id: CHEBI:31488 name: dihydroceramide synonym: "C19H38NO3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "Dihydroceramide" EXACT [KEGG COMPOUND:] synonym: "dihydroceramides" RELATED [ChEBI:] synonym: "N-Acylsphinganine" RELATED [KEGG COMPOUND:] synonym: "N-acylsphinganines" RELATED [LIPID MAPS:] xref: KEGG COMPOUND:C12126 "KEGG COMPOUND" xref: LIPID MAPS:LMSP0202 "LIPID MAPS class" is_a: CHEBI:17761 ! ceramide relationship: has_functional_parent CHEBI:16566 ! sphinganine [Term] id: CHEBI:31489 name: dihydrocodeine phosphate is_a: CHEBI:37506 ! alkaloid phosphate is_a: CHEBI:37509 ! organoammonium phosphate relationship: has_functional_parent CHEBI:16714 ! codeine [Term] id: CHEBI:31496 name: dimemorfan phosphate is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:37506 ! alkaloid phosphate is_a: CHEBI:37509 ! organoammonium phosphate [Term] id: CHEBI:31498 name: dimethicone def: "A polydimethylsiloxane that has formula C8H24O2Si3." [] synonym: "alpha-(trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene))" RELATED [ChemIDplus:] synonym: "C8H24O2Si3" RELATED FORMULA [ChEBI:] synonym: "Dimethicone" EXACT [ChemIDplus:] synonym: "Dimethicone 350" RELATED [ChemIDplus:] synonym: "dimethyl polysiloxane, bis(trimethylsilyl)-terminated" RELATED [ChemIDplus:] synonym: "dimethylpolysiloxane" RELATED [ChemIDplus:] synonym: "dimeticona" RELATED INN [ChemIDplus:] synonym: "dimeticone" RELATED INN [ChEBI:] synonym: "dimeticonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQXSVUQTKDNFP-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "PDMS" RELATED [ChEBI:] synonym: "poly(dimethylsiloxane)" RELATED [ChEBI:] synonym: "polydimethylsiloxane" RELATED [ChEBI:] synonym: "Sentry Dimethicone" RELATED BRAND_NAME [ChemIDplus:] xref: ChemIDplus:9006-65-9 "CAS Registry Number" xref: KEGG DRUG:D01540 "KEGG DRUG" is_a: CHEBI:48137 ! polydimethylsiloxane [Term] id: CHEBI:31499 name: dimethothiazine mesylate is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38037 ! methanesulfonate salt is_a: CHEBI:38093 ! phenothiazines [Term] id: CHEBI:31501 name: dimorpholamine is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:315018 name: echinocandin B def: "A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity." [] synonym: "(9Z,12Z)-N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}octadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[(9Z,12Z)-octadeca-9,12-dienoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H81N7O16" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1/f/h53-57H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAUOJMHVEYMQQG-IGWFTHQUDV" RELATED InChIKey [ChEBI:] xref: Beilstein:5474543 "Beilstein Registry Number" xref: ChemIDplus:54651-05-7 "CAS Registry Number" is_a: CHEBI:57248 ! echinocandin relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:315019 name: cilofungin alt_id: CHEBI:257499 def: "A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans." [] synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[4-(octyloxy)benzoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H71N7O17" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "cilofungin" RELATED INN [ChemIDplus:] synonym: "cilofungina" RELATED INN [ChemIDplus:] synonym: "cilofunginum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1/f/h50-54H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZKCEAHVFVZDJ-SDXDQAKNDL" RELATED InChIKey [ChEBI:] synonym: "N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4-(octyloxy)benzamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7164873 "Beilstein Registry Number" xref: ChemIDplus:79404-91-4 "CAS Registry Number" is_a: CHEBI:57248 ! echinocandin relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:31503 name: dioncopeltine A alt_id: CHEBI:471487 def: "The biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum." [] synonym: "(1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CO)c(-c2ccc3C[C@@H](C)N[C@H](C)c3c2O)c2cccc(O)c12" RELATED SMILES [ChEBI:] synonym: "Dioncopeltine A" EXACT [KEGG COMPOUND:] synonym: "dioncopeltine A" EXACT [ChEMBL:] synonym: "InChI=1/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQSUAGVTKAZDJV-CHWSQXEVBW" RELATED InChIKey [ChEBI:] synonym: "Triphyopeltine" RELATED [KEGG COMPOUND:] xref: Beilstein:4357812 "Beilstein Registry Number" xref: Beilstein:4357813 "Beilstein Registry Number" xref: Beilstein:6824459 "Beilstein Registry Number" xref: Beilstein:8239526 "Beilstein Registry Number" xref: ChEMBL:17088484 "PubMed citation" xref: ChemIDplus:60158-81-8 "CAS Registry Number" xref: KEGG COMPOUND:C12339 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:31507 name: 2,2-diphenyl-4-piperidinomethyl-1,3-dioxolane methiodide is_a: CHEBI:26151 ! piperidines is_a: CHEBI:39430 ! dioxolane [Term] id: CHEBI:31519 name: dothiepin hydrochloride def: "A tricyclic antidepressant that has formula C19H22NS.Cl." [] synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "C19H22NS.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "dosulepin chloride" RELATED [ChemIDplus:] synonym: "dosulepin hydrochloride" RELATED [ChemIDplus:] synonym: "dothiepin hydrochloride" EXACT [ChemIDplus:] synonym: "InChI=1/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/fC19H22NS.Cl/h20H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-HPFVKTIVCU" RELATED InChIKey [ChEBI:] synonym: "Prothiaden" RELATED [ChemIDplus:] xref: Beilstein:4339832 "Beilstein Registry Number" xref: ChemIDplus:897-15-4 "CAS Registry Number" xref: KEGG DRUG:D01546 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_part CHEBI:36798 ! dothiepin [Term] id: CHEBI:31523 name: dromostanolone propionate def: "A steroid ester that has formula C23H36O3." [] synonym: "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one propionate" RELATED [ChemIDplus:] synonym: "2alpha-methyl-3-oxo-5alpha-androstan-17beta-yl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2alpha-Methyl-4,5-dihydrotestosterone propionate" RELATED [ChemIDplus:] synonym: "2M-DHTP" RELATED [ChemIDplus:] synonym: "2MDTP" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "Blackburn Compound" RELATED [DrugBank:] synonym: "C23H36O3" RELATED FORMULA [KEGG DRUG:] synonym: "Drostanolone propionate" RELATED [ChemIDplus:] synonym: "InChI=1/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOTIQUSPUUHHEH-UXOVVSIBBM" RELATED InChIKey [ChEBI:] synonym: "Medrotestrone propanoate" RELATED [ChemIDplus:] synonym: "Medrotestrone propionate" RELATED [ChemIDplus:] synonym: "Testosterone, 4,5alpha-dihydro-2alpha-methyl-, propionate" RELATED [ChemIDplus:] xref: Beilstein:3161958 "Beilstein Registry Number" xref: ChemIDplus:521-12-0 "CAS Registry Number" xref: DrugBank:DB00858 "DrugBank" xref: KEGG DRUG:D01534 "KEGG DRUG" is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:34838 ! metholone relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:31526 name: (S)-duloxetine hydrochloride def: "A duloxetine hydrochloride that has formula C18H19NOS.HCl." [] synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H][N+]([H])(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "C18H19NOS.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "Cymbalta" RELATED [ChemIDplus:] synonym: "duloxetine hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1/fC18H20NOS.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-UJHIWXPBDH" RELATED InChIKey [ChEBI:] xref: Beilstein:8168890 "Beilstein Registry Number" xref: ChemIDplus:136434-34-9 "CAS Registry Number" xref: KEGG DRUG:D01179 "KEGG DRUG" is_a: CHEBI:36808 ! duloxetine hydrochloride relationship: has_part CHEBI:36795 ! (S)-duloxetine relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:31527 name: dydrogesterone def: "A 3-oxo steroid that has formula C21H28O2." [] synonym: "10alpha-Isopregnenone" RELATED [ChemIDplus:] synonym: "6-Dehydro-retro-progesterone" RELATED [ChemIDplus:] synonym: "9beta,10alpha-pregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]3([H])[C@@]2([H])C=CC4=CC(=O)CC[C@@]34C" RELATED SMILES [ChEBI:] synonym: "C21H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "delta(6)-Retroprogesterone" RELATED [ChemIDplus:] synonym: "delta(sup 6)-Retroprogesterone" RELATED [ChemIDplus:] synonym: "didrogesterona" RELATED INN [ChEBI:] synonym: "dydrogesterone" RELATED INN [ChEBI:] synonym: "dydrogesteronum" RELATED INN [ChEBI:] synonym: "Hydrogesterone" RELATED [DrugBank:] synonym: "Hydrogestrone" RELATED [DrugBank:] synonym: "InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGMOKGBVKVMRFX-HQZYFCCVBZ" RELATED InChIKey [ChEBI:] synonym: "Isopregnenone" RELATED [DrugBank:] synonym: "Retro-6-dehydroprogesterone" RELATED [ChemIDplus:] xref: Beilstein:3121425 "Beilstein Registry Number" xref: ChemIDplus:152-62-5 "CAS Registry Number" xref: DrugBank:DB00378 "DrugBank" xref: KEGG DRUG:D01217 "KEGG DRUG" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_role CHEBI:50745 ! progestogen [Term] id: CHEBI:31529 name: ecgonine methyl ester def: "The O-debenzoyl analogue of cocaine." [] synonym: "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C" RELATED SMILES [ChEBI:] synonym: "C10H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIQNNBXHAYSQRY-UYXSQOIJBU" RELATED InChIKey [ChEBI:] synonym: "methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl ecgonine" RELATED [ChemIDplus:] xref: Beilstein:83529 "Beilstein Registry Number" xref: ChemIDplus:7143-09-1 "CAS Registry Number" xref: DrugBank:DB04688 "DrugBank" xref: KEGG COMPOUND:C12448 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7143-09-1 "CAS Registry Number" is_a: CHEBI:37332 ! tropane alkaloid relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:31530 name: edaravone alt_id: CHEBI:160371 def: "A ring assembly that has formula C10H10N2O." [] synonym: "1-phenyl-3-methyl-5-oxo-2-pyrazoline" RELATED [ChemIDplus:] synonym: "2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-1-phenyl-2-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "3-methyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "3-methyl-1-phenylpyrazol-5-one" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C.I. developer 1" RELATED [ChemIDplus:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NN(C(=O)C1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "developer Z" RELATED [ChemIDplus:] synonym: "Edaravone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QELUYTUMUWHWMC-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "methylphenylpyrazolone" RELATED [ChemIDplus:] synonym: "norphenazone" RELATED [ChemIDplus:] synonym: "phenyl methyl pyrazolone" RELATED [ChemIDplus:] synonym: "phenylmethylpyrazolone" RELATED [ChemIDplus:] synonym: "Radicut" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:609575 "Beilstein Registry Number" xref: ChemIDplus:89-25-8 "CAS Registry Number" xref: Gmelin:241147 "Gmelin Registry Number" xref: KEGG COMPOUND:89-25-8 "CAS Registry Number" xref: KEGG COMPOUND:C13008 "KEGG COMPOUND" xref: KEGG DRUG:D01552 "KEGG DRUG" xref: NIST Chemistry WebBook:89-25-8 "CAS Registry Number" is_a: CHEBI:36820 ! ring assembly relationship: has_role CHEBI:48578 ! radical scavenger [Term] id: CHEBI:31542 name: epidihydrocholesterin def: "A 5alpha-chloestane compound having a 3alpha-hydroxy substituent." [] synonym: "(3-alpha,5-alpha)-Cholestan-3-ol" RELATED [ChemIDplus:] synonym: "3alpha-Hydroxy-5alpha-cholestane" RELATED [ChemIDplus:] synonym: "5alpha-Cholestan-3alpha-ol" RELATED [ChemIDplus:] synonym: "5alpha-cholestan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "epi-Cholestanol" RELATED [ChemIDplus:] synonym: "Epicholestanol" RELATED [KEGG COMPOUND:] synonym: "Epidehydrocholesterin" RELATED [NIST Chemistry WebBook:] synonym: "Epidihydrocholesterin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYIXCDOBOSTCEI-FBVYSKEZBM" RELATED InChIKey [ChEBI:] synonym: "Presteron" RELATED [ChemIDplus:] xref: Beilstein:2055666 "Beilstein Registry Number" xref: ChemIDplus:516-95-0 "CAS Registry Number" xref: KEGG COMPOUND:516-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C12978 "KEGG COMPOUND" xref: KEGG DRUG:516-95-0 "CAS Registry Number" xref: KEGG DRUG:D01527 "KEGG DRUG" xref: LIPID MAPS:LMST01010098 "LIPID MAPS instance" xref: NIST Chemistry WebBook:516-95-0 "CAS Registry Number" is_a: CHEBI:35347 ! 3alpha-sterol is_a: CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:31547 name: eplerenone def: "A steroid acid ester that has formula C24H30O6." [] synonym: "7alpha-methoxycarbonyl-3-oxo-9,11alpha-epoxy-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]4O[C@@]45[C@@]2([H])[C@@H](CC6=CC(=O)CC[C@]56C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C24H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Eplerenone" EXACT [KEGG COMPOUND:] synonym: "eplerenone" RELATED INN [KEGG DRUG:] synonym: "Epoxymexrenone" RELATED [ChemIDplus:] synonym: "InChI=1/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUKPWJGBANNWMW-VWBFHTRKBC" RELATED InChIKey [ChEBI:] synonym: "Inspra" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:107724-20-9 "CAS Registry Number" xref: DrugBank:DB00700 "DrugBank" xref: KEGG COMPOUND:107724-20-9 "CAS Registry Number" xref: KEGG COMPOUND:C12512 "KEGG COMPOUND" xref: KEGG DRUG:D01115 "KEGG DRUG" is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:47887 ! steroid acid ester relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:50844 ! aldosterone antagonist [Term] id: CHEBI:31556 name: esatenolol def: "The (S)-enantiomer of atenolol." [] synonym: "(-)-Atenolol" RELATED [ChemIDplus:] synonym: "(S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" RELATED [ChemIDplus:] synonym: "(S)-Atenolol" RELATED [KEGG DRUG:] synonym: "2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" RELATED [ChemIDplus:] synonym: "2-[4-({(2S)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N2O3" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:] synonym: "esatenolol" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1/f/h15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=METKIMKYRPQLGS-ZEQHLWTNDV" RELATED InChIKey [ChEBI:] synonym: "S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide" RELATED [ChemIDplus:] xref: Beilstein:4234251 "Beilstein Registry Number" xref: ChemIDplus:93379-54-5 "CAS Registry Number" xref: DrugBank:DB00335 "DrugBank" xref: KEGG DRUG:93379-54-5 "CAS Registry Number" xref: KEGG DRUG:D01471 "KEGG DRUG" is_a: CHEBI:2904 ! atenolol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist [Term] id: CHEBI:31562 name: estramustine sodium phosphate def: "A steroid phosphate that has formula C23H30Cl2NNaO6P." [] synonym: "[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc4cc(OC(=O)N(CCCl)CCCl)ccc24)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C23H30Cl2NNaO6P" RELATED FORMULA [ChEBI:] synonym: "C23H30Cl2NO6P.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "disodium (17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Emcyt" RELATED BRAND_NAME [DrugBank:] synonym: "Estracyt" RELATED BRAND_NAME [DrugBank:] synonym: "Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt" RELATED [ChemIDplus:] synonym: "Estramustine phosphate disodium" RELATED [ChemIDplus:] synonym: "InChI=1/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1/fC23H30Cl2NO6P.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=IIUMCNJTGSMNRO-QEXGXADRDL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52205-73-9 "CAS Registry Number" xref: DrugBank:DB01196 "DrugBank" xref: KEGG COMPOUND:C13031 "KEGG COMPOUND" xref: KEGG DRUG:D02398 "KEGG DRUG" is_a: CHEBI:36944 ! steroid phosphate is_a: CHEBI:38700 ! organic sodium salt relationship: has_functional_parent CHEBI:4868 ! estramustine [Term] id: CHEBI:3157 name: boschniakine def: "A monoterpene alkaloid that has formula C10H11NO." [] synonym: "(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindine-4-carboxaldehyde" RELATED [ChemIDplus:] synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindinecarboxaldehyde" RELATED [ChemIDplus:] synonym: "Boschniakine" EXACT [KEGG COMPOUND:] synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCc2c(C=O)cncc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPRAONAUWNNOOV-SSDOTTSWBL" RELATED InChIKey [ChEBI:] xref: Beilstein:3934 "Beilstein Registry Number" xref: ChemIDplus:18070-40-1 "CAS Registry Number" xref: KEGG COMPOUND:18070-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C09915 "KEGG COMPOUND" is_a: CHEBI:50522 ! monoterpene alkaloid [Term] id: CHEBI:31576 name: ethyl piperidinoacetylaminobenzoate is_a: CHEBI:26151 ! piperidines is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:31577 name: ethylenediamine derivatives relationship: has_functional_parent CHEBI:30347 ! ethylenediamine [Term] id: CHEBI:31580 name: ethynodiol diacetate def: "A steroid ester that has formula C24H32O4." [] synonym: "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-Ethynyl-19-norandrost-4-ene-3beta,17-beta-diol diacetate" RELATED [ChemIDplus:] synonym: "17alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate" RELATED [ChemIDplus:] synonym: "17alpha-Ethynyl-4-estrene-3beta,17beta-diol diacetate" RELATED [ChemIDplus:] synonym: "17alpha-Ethynylestr-4-ene-3beta,17beta-diol acetate" RELATED [ChemIDplus:] synonym: "17alpha-ethynylestr-4-ene-3beta,17beta-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate" RELATED [ChemIDplus:] synonym: "3beta, 17beta-Diacetoxy-17alpha-ethynyl-4-oestrene" RELATED [ChemIDplus:] synonym: "3beta,17beta-Diacetoxy-19-nor-17alpha-pregn-4-en-20-yne" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@H](OC(C)=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4(OC(C)=O)C#C" RELATED SMILES [ChEBI:] synonym: "C24H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethynodiol diacetate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONKUMRGIYFNPJW-KIEAKMPYBP" RELATED InChIKey [ChEBI:] xref: Beilstein:3040143 "Beilstein Registry Number" xref: ChemIDplus:297-76-7 "CAS Registry Number" xref: DrugBank:DB00823 "DrugBank" xref: KEGG COMPOUND:C12724 "KEGG COMPOUND" xref: KEGG DRUG:D01294 "KEGG DRUG" xref: LIPID MAPS:LMST02030124 "LIPID MAPS instance" is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:50785 ! ethynodiol relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50739 ! estrogen receptor modulator [Term] id: CHEBI:3159 name: botrydial alt_id: CHEBI:605665 def: "A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea." [] synonym: "(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "Botrydial" EXACT [KEGG COMPOUND:] synonym: "C17H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJFIYVCSGNWVPJ-GKKOWQTJBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2058987 "Beilstein Registry Number" xref: ChemIDplus:54986-75-3 "CAS Registry Number" xref: KEGG COMPOUND:54986-75-3 "CAS Registry Number" xref: KEGG COMPOUND:C09622 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103640001 "LIPID MAPS instance" is_a: CHEBI:38124 ! dialdehyde relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:31593 name: fasudil hydrochloride is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:46946 ! N-sulfonyldiazepane [Term] id: CHEBI:31595 name: iron tricyanide def: "An iron coordination entity that has formula C3FeN3." [] synonym: "C3FeN3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fe(CN)3" RELATED [KEGG COMPOUND:] synonym: "Fe(CN)3" RELATED [IUPAC:] synonym: "Ferric cyanide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/3CN.Fe/c3*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=PANJMBIFGCKWBY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "iron cyanide" RELATED [ChemIDplus:] synonym: "Iron cyanide (Fe(CN)3)" RELATED [KEGG COMPOUND:] synonym: "iron tricyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "N#C[Fe](C#N)C#N" RELATED SMILES [ChEBI:] xref: ChemIDplus:5683-74-9 "CAS Registry Number" xref: Gmelin:2037720 "Gmelin Registry Number" xref: KEGG COMPOUND:5683-74-9 "CAS Registry Number" xref: KEGG COMPOUND:C12217 "KEGG COMPOUND" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:31597 name: biphenyl-4-ylacetic acid alt_id: CHEBI:251923 def: "A biphenyl that has formula C14H12O2." [] synonym: "4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "4-biphenylylacetic acid" RELATED [ChemIDplus:] synonym: "4-carboxymethylbiphenyl" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:] synonym: "Dolinac" RELATED [ChemIDplus:] synonym: "Felbinac" RELATED [ChemIDplus:] synonym: "InChI=1/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=QRZAKQDHEVVFRX-YAQRNVERCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "p-biphenylylacetic acid" RELATED [ChemIDplus:] xref: ChemIDplus:1211592 "Beilstein Registry Number" xref: KEGG DRUG:D01675 "KEGG DRUG" xref: NIST Chemistry WebBook:5728-52-9 "CAS Registry Number" is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:31599 name: fenbufen alt_id: CHEBI:116456 def: "A 4-oxo monocarboxylic acid that has formula C16H14O3." [] synonym: "3-(4-biphenylylcarbonyl)propionic acid" RELATED [ChemIDplus:] synonym: "3-(4-phenylbenzoyl)propionic acid" RELATED [ChemIDplus:] synonym: "4-(4-biphenylyl)-4-oxobutyric acid" RELATED [ChemIDplus:] synonym: "4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-biphenyl-4-yl-4-oxobutanoic acid" RELATED [ChEBI:] synonym: "C16H14O3" RELATED FORMULA [KEGG DRUG:] synonym: "Fenbufen" EXACT [KEGG DRUG:] synonym: "gamma-oxo(1,1'-biphenyl)-4-butanoic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPAKPRAICRBAOD-GPQMBLKYCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:2378560 "Beilstein Registry Number" xref: ChemIDplus:36330-85-5 "CAS Registry Number" xref: KEGG DRUG:D01344 "KEGG DRUG" is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:35950 ! 4-oxo monocarboxylic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug [Term] id: CHEBI:31615 name: flucloxacillin sodium alt_id: CHEBI:131350 def: "An organic sodium salt that has formula C19H16ClFN3O5S.Na." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H16ClFN3NaO5S" RELATED FORMULA [ChEBI:] synonym: "C19H16ClFN3O5S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "Floxapen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Flucloxacillin sodium salt" RELATED [KEGG DRUG:] synonym: "Flucloxacillin-Sodium" RELATED [DrugBank:] synonym: "InChI=1/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1/fC19H16ClFN3O5S.Na/h22H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OTEANHMVDHZOPB-BKZNVFBRDU" RELATED InChIKey [ChEBI:] synonym: "sodium 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5402507 "Beilstein Registry Number" xref: DrugBank:DB00301 "DrugBank" xref: KEGG DRUG:1847-24-1 "CAS Registry Number" xref: KEGG DRUG:D07965 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52037 ! flucloxacillin(1-) [Term] id: CHEBI:31616 name: fludarabine phosphate is_a: CHEBI:37514 ! purine arabinonucleoside monophosphate [Term] id: CHEBI:31617 name: 2-deoxy-2-((18)F)fluoro-alpha-D-glucose def: "A 2-deoxy-2-fluoro-alpha-D-glucose that has formula C6H11FO5." [] synonym: "(18)FDG" RELATED [ChemIDplus:] synonym: "2-(fluoro-(18)F)-2-deoxy-alpha-glucopyranose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-(fluoro-(18)F)-alpha-D-glucopyranose" RELATED [ChemIDplus:] synonym: "[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H11FO5" RELATED FORMULA [KEGG DRUG:] synonym: "Fludeoxyglucose F18" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-AHXZWLDOFL" RELATED InChIKey [ChEBI:] xref: Beilstein:8911359 "Beilstein Registry Number" xref: ChemIDplus:105851-17-0 "CAS Registry Number" xref: KEGG DRUG:D01843 "KEGG DRUG" is_a: CHEBI:49130 ! 2-deoxy-2-((18)F)fluoro-D-glucopyranose is_a: CHEBI:49132 ! 2-deoxy-2-fluoro-alpha-D-glucose [Term] id: CHEBI:31618 name: fludiazepam alt_id: CHEBI:111763 def: "A 1,4-benzodiazepinone that has formula C16H12ClFN2O." [] synonym: "7-chloro-5-(2-fluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chloro-5-(o-Fluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "C16H12ClFN2O" RELATED FORMULA [KEGG DRUG:] synonym: "CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "Erispan" RELATED [NIST Chemistry WebBook:] synonym: "fludiazepam" EXACT [ChemIDplus:] synonym: "InChI=1/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROYOYTLGDLIGBX-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:686115 "Beilstein Registry Number" xref: ChemIDplus:3900-31-0 "CAS Registry Number" xref: KEGG DRUG:D01354 "KEGG DRUG" xref: NIST Chemistry WebBook:3900-31-0 "CAS Registry Number" xref: Patent:DE1136709 "Patent" xref: Patent:US3051701 "Patent" is_a: CHEBI:35500 ! 1,4-benzodiazepinone is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:49575 ! diazepam relationship: has_functional_parent CHEBI:5115 ! monofluorobenzene relationship: has_role CHEBI:35474 ! anxiolytic drug [Term] id: CHEBI:3162 name: bowdichione def: "An oxoisoflavone that has formula C16H10O6." [] synonym: "2-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxybenzo-1,4-quinone" EXACT IUPAC_NAME [IUPAC:] synonym: "Bowdichione" EXACT [KEGG COMPOUND:] synonym: "C16H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GCAIEHBYLQNGAF-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1656717 "Beilstein Registry Number" xref: KEGG COMPOUND:53774-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C10202 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone is_a: CHEBI:38756 ! methoxyisoflavone is_a: CHEBI:50278 ! oxoisoflavone [Term] id: CHEBI:31620 name: flumethasone pivalate def: "A pivalate ester that has formula C27H36F2O6." [] synonym: "6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])C[C@H](F)C4=CC(=O)C=C[C@]34C" RELATED SMILES [ChEBI:] synonym: "C27H36F2O6" RELATED FORMULA [KEGG DRUG:] synonym: "Flumetasone pivalate" RELATED [KEGG DRUG:] synonym: "InChI=1/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWRMHDSINXPDHB-OJAGFMMFBX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2002-29-1 "CAS Registry Number" xref: DrugBank:DB00663 "DrugBank" xref: KEGG DRUG:D01464 "KEGG DRUG" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50784 ! pivalate ester relationship: has_functional_parent CHEBI:34764 ! flumethasone relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:31624 name: fluorescein alt_id: CHEBI:234966 def: "A xanthene dye that has formula C20H12O5." [] synonym: "3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',6'-dihydroxyfluoran" RELATED [ChemIDplus:] synonym: "3,6-fluorandiol" RELATED [ChemIDplus:] synonym: "9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone" RELATED [ChemIDplus:] synonym: "9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one" RELATED [ChemIDplus:] synonym: "C20H12O5" RELATED FORMULA [KEGG DRUG:] synonym: "fluoresceine" RELATED [ChemIDplus:] synonym: "Fluoreszein" RELATED [ChEBI:] synonym: "InChI=1/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNBHRKFJIUUOQI-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "resorcinolphthalein" RELATED [ChemIDplus:] xref: Beilstein:94324 "Beilstein Registry Number" xref: ChemIDplus:2321-07-5 "CAS Registry Number" xref: DrugBank:DB00693 "DrugBank" xref: Gmelin:248626 "Gmelin Registry Number" xref: KEGG DRUG:D01261 "KEGG DRUG" is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:37915 ! fluoran [Term] id: CHEBI:31625 name: Fluorometholone is_a: CHEBI:50830 ! fluorinated steroid [Term] id: CHEBI:3163 name: bracteatin def: "The 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers." [] synonym: "4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-benzofuran-3-one" RELATED [ChEBI:] synonym: "Bracteatin" EXACT [KEGG COMPOUND:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACAAVKGSTVOIQB-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C(Oc2c1)=Cc1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1294818 "Beilstein Registry Number" xref: KEGG COMPOUND:3260-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C08577 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols is_a: CHEBI:38830 ! 1-benzofurans is_a: CHEBI:50942 ! heterocyclic natural product [Term] id: CHEBI:31635 name: neomycin sulfate def: "A mixture of the sulfates of substances produced by the growth of certain selected strains of Streptomyces fradiae, the main component being the sulfate of neomycin B." [] xref: ChemIDplus:1405-10-3 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: KEGG DRUG:D01618 "KEGG DRUG" is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_part CHEBI:53635 ! neamine sulfate relationship: has_part CHEBI:53636 ! neomycin B sulfate relationship: has_part CHEBI:53637 ! neomycin C sulfate [Term] id: CHEBI:31638 name: fulvestrant def: "A 3-hydroxy steroid that has formula C32H47F5O3S." [] synonym: "7alpha-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "C32H47F5O3S" RELATED FORMULA [KEGG DRUG:] synonym: "fulvestrant" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWUXBMIQPBEWFH-LQKBAPIOBA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:129453-61-8 "CAS Registry Number" xref: DrugBank:DB00947 "DrugBank" xref: KEGG DRUG:129453-61-8 "CAS Registry Number" xref: KEGG DRUG:D01161 "KEGG DRUG" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:35813 ! sulfoxide is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:37143 ! organofluorine compound relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50792 ! estrogen receptor antagonist [Term] id: CHEBI:31641 name: gabexate methanesulfonate is_a: CHEBI:24436 ! guanidines is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:38037 ! methanesulfonate salt [Term] id: CHEBI:31642 name: gadodiamide hydrate def: "The hydrate of gadodiamide." [] synonym: "[H]O[H].CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7" RELATED SMILES [ChEBI:] synonym: "[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28GdN5O9" RELATED FORMULA [ChEBI:] synonym: "gadodiamida" RELATED INN [ChemIDplus:] synonym: "Gadodiamide" RELATED [KEGG COMPOUND:] synonym: "Gadodiamide hydrate" EXACT [KEGG COMPOUND:] synonym: "gadodiamidum" RELATED INN [ChemIDplus:] synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrate" RELATED [IUPAC:] synonym: "gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate--water (1/1)" RELATED [IUPAC:] synonym: "InChI=1/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3/fC16H26N5O8.Gd.H2O/h17-18H;;/q-3;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=XPCLDSMKWNNKOM-SMCNVAHHCT" RELATED InChIKey [ChEBI:] synonym: "Omniscan" RELATED BRAND_NAME [KEGG DRUG:] xref: ChemIDplus:122795-43-1 "CAS Registry Number" xref: DrugBank:DB00225 "DrugBank" xref: Gmelin:898533 "Gmelin Registry Number" xref: KEGG COMPOUND:122795-43-1 "CAS Registry Number" xref: KEGG COMPOUND:C13106 "KEGG COMPOUND" xref: KEGG DRUG:D01645 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:35730 ! gadolinium coordination entity relationship: has_part CHEBI:37333 ! gadodiamide [Term] id: CHEBI:31643 name: gadoteridol def: "A non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI)." [] synonym: "[2,2',2''-{10-[2-(hydroxy-kappaO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10)}triacetato-kappaO(3-)]gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][O]1C(C)C[N]23CC[N]45CC[N]67CC[N]8(CC2)CC(=O)[O-][Gd+3]13468([O-]C(=O)C5)[O-]C(=O)C7" RELATED SMILES [ChEBI:] synonym: "C17H29GdN4O7" RELATED FORMULA [ChEBI:] synonym: "C17H29N4O7.Gd" RELATED FORMULA [KEGG COMPOUND:] synonym: "gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate" RELATED [IUPAC:] synonym: "gadolinium-HP-DO3A" RELATED [ChemIDplus:] synonym: "gadoteridol" EXACT [ChemIDplus:] synonym: "gadoteridol" RELATED INN [KEGG DRUG:] synonym: "gadoteridolum" RELATED INN [ChemIDplus:] synonym: "GD-HP-DO 3A" RELATED [ChemIDplus:] synonym: "Gd-HPDO3A" RELATED [ChEBI:] synonym: "InChI=1/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3/fC17H29N4O7.Gd/q-3;m" RELATED InChI [ChEBI:] synonym: "InChIKey=DPNNNPAKRZOSMO-IBOKPTKACE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120066-54-8 "CAS Registry Number" xref: DrugBank:DB00597 "DrugBank" xref: Gmelin:897397 "Gmelin Registry Number" xref: KEGG DRUG:D01137 "KEGG DRUG" xref: Patent:EP292689 "Patent" xref: Patent:US4885363 "Patent" is_a: CHEBI:35730 ! gadolinium coordination entity relationship: has_role CHEBI:37335 ! MRI contrast agent [Term] id: CHEBI:31644 name: gadoversetamide synonym: "[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3/fC20H34N5O10.Gd/h21-22H;/q-3;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HBEAOBRDTOXWRZ-QHSCDVHFCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35730 ! gadolinium coordination entity relationship: has_role CHEBI:37335 ! MRI contrast agent [Term] id: CHEBI:316460 name: (3R,4S,5S,6R)-2,7-dibenzyl-3,6-bisphenoxymethyl-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide alt_id: CHEBI:44567 is_a: CHEBI:38038 ! sulfuric amide is_a: CHEBI:46949 ! thiadiazepane is_a: CHEBI:46950 ! sultam [Term] id: CHEBI:31647 name: gemcitabine hydrochloride def: "A 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. Gemcitabine hydrochloride is used in various carcinomas: non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer." [] synonym: "2',2'-Difluorodeoxycytidine monohydrochloride" RELATED [ChemIDplus:] synonym: "2'-deoxy-2',2'-difluorocytidine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxy-2',2'-difluorocytidine monohydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" RELATED SMILES [ChEBI:] synonym: "C9H11F2N3O4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C9H12ClF2N3O4" RELATED FORMULA [ChEBI:] synonym: "Gemcitabine HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1/fC9H11F2N3O4.Cl.H/h12H2;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKKDEIYWILRZIA-OXKJVIRODY" RELATED InChIKey [ChEBI:] xref: Beilstein:5386970 "Beilstein Registry Number" xref: ChemIDplus:122111-03-9 "CAS Registry Number" xref: DrugBank:DB00441 "DrugBank" xref: KEGG DRUG:122111-03-9 "CAS Registry Number" xref: KEGG DRUG:D01155 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:37143 ! organofluorine compound relationship: has_part CHEBI:175901 ! gemcitabine relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:31648 name: (E)-geranyl formate def: "A formate ester that has formula C11H18O2." [] synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol, 1-formate" RELATED [ChemIDplus:] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)OC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C11H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formic acid, geraniol ester" RELATED [ChemIDplus:] synonym: "Geraniol formate" RELATED [ChemIDplus:] synonym: "Geranyl formate" RELATED [KEGG COMPOUND:] synonym: "Geranyl methanoate" RELATED [ChemIDplus:] synonym: "InChI=1/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=FQMZVFJYMPNUCT-YRNVUSSQBP" RELATED InChIKey [ChEBI:] synonym: "trans-3,7-Dimethyl-2,6-octadien-1-yl formate" RELATED [ChemIDplus:] synonym: "trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate" RELATED [ChemIDplus:] xref: Beilstein:1724191 "Beilstein Registry Number" xref: ChemIDplus:105-86-2 "CAS Registry Number" xref: KEGG COMPOUND:105-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C12294 "KEGG COMPOUND" xref: NIST Chemistry WebBook:105-86-2 "CAS Registry Number" is_a: CHEBI:52343 ! formate ester relationship: has_functional_parent CHEBI:17447 ! geraniol [Term] id: CHEBI:3165 name: bradykinin def: "A linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation." [] synonym: "BK" RELATED [ChemIDplus:] synonym: "C50H73N15O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1/f/h52,54,56-62,75H,53,55H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXZGBUJJYSLZLT-AHMMQLIHDG" RELATED InChIKey [ChEBI:] synonym: "L-arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine" RELATED [ChEBI:] synonym: "L-bradykinin" RELATED [ChEBI:] synonym: "N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:58-82-2 "CAS Registry Number" xref: CiteXplore:13446366 "PubMed citation" xref: CiteXplore:18127230 "PubMed citation" is_a: CHEBI:25676 ! oligopeptide [Term] id: CHEBI:31653 name: glafenine alt_id: CHEBI:344737 def: "An anthranilic acid derivative with analgesic properties used for the relief of all types of pain." [] synonym: "2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate" RELATED [ChemIDplus:] synonym: "4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride" RELATED [ChemIDplus:] synonym: "4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline" RELATED [ChemIDplus:] synonym: "C19H17ClN2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glafenin" RELATED [ChemIDplus:] synonym: "glafenina" RELATED INN [ChemIDplus:] synonym: "glafenine" RELATED INN [KEGG DRUG:] synonym: "glafeninum" RELATED INN [ChemIDplus:] synonym: "Glaphenin" RELATED [ChemIDplus:] synonym: "Glaphenine" RELATED [ChemIDplus:] synonym: "Glicafan" RELATED [ChemIDplus:] synonym: "Glifan" RELATED [ChemIDplus:] synonym: "Glifanan" RELATED [ChemIDplus:] synonym: "Glycerylaminophenaquine" RELATED [ChemIDplus:] synonym: "InChI=1/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWOFUCIGLDBNKM-QWOVJGMICC" RELATED InChIKey [ChEBI:] synonym: "OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] xref: Beilstein:497124 "Beilstein Registry Number" xref: ChemIDplus:3820-67-5 "CAS Registry Number" xref: CiteXplore:2210868 "PubMed citation" xref: KEGG DRUG:D01351 "KEGG DRUG" xref: NIST Chemistry WebBook:3820-67-5 "CAS Registry Number" xref: Patent:US3232944 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:17754 ! glycerol relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: has_role CHEBI:35481 ! non-narcotic analgesic [Term] id: CHEBI:31654 name: gliclazide alt_id: CHEBI:446895 def: "An urea that has formula C15H21N3O3S." [] synonym: "1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "C15H21N3O3S" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1" RELATED SMILES [ChEBI:] synonym: "Gliclazide" EXACT [ChemIDplus:] synonym: "Glimicron" RELATED [ChemIDplus:] synonym: "InChI=1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/f/h16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOVGTQGAOIONJV-XQMQJMAZCQ" RELATED InChIKey [ChEBI:] synonym: "N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1657836 "Beilstein Registry Number" xref: ChemIDplus:21187-98-4 "CAS Registry Number" xref: KEGG DRUG:21187-98-4 "CAS Registry Number" xref: KEGG DRUG:D01599 "KEGG DRUG" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:35526 ! hypoglycemic drug [Term] id: CHEBI:31670 name: hexoprenaline sulfate is_a: CHEBI:38016 ! ethanolamine sulfate salt relationship: has_functional_parent CHEBI:37950 ! hexoprenaline [Term] id: CHEBI:31674 name: cortisol 17-butyrate alt_id: CHEBI:615027 def: "Cortisol esterified with butyric acid at the 17-hydroxy group." [] synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-O-butyrylcortisol" RELATED [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(OC(=O)CCC)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C25H36O6" RELATED FORMULA [KEGG DRUG:] synonym: "H-17-B" RELATED [ChEBI:] synonym: "Hydrocortisone 17-butyrate" RELATED [ChemIDplus:] synonym: "Hydrocortisone butyrate" RELATED [KEGG DRUG:] synonym: "Hydrocortisone-17alpha-butyrate" RELATED [ChemIDplus:] synonym: "InChI=1/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMCQMVFGOVHVNG-TUFAYURCBW" RELATED InChIKey [ChEBI:] xref: Beilstein:3634702 "Beilstein Registry Number" xref: ChemIDplus:13609-67-1 "CAS Registry Number" xref: CiteXplore:2265088 "PubMed citation" xref: DrugBank:DB00741 "DrugBank" xref: KEGG DRUG:13609-67-1 "CAS Registry Number" xref: KEGG DRUG:D01619 "KEGG DRUG" is_a: CHEBI:23396 ! cortisol ester relationship: has_role CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:31676 name: hydrocortisone caproate alt_id: CHEBI:519577 def: "The 21-O-hexanoyl derivative of hydrocortisone." [] synonym: "11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-hexanoate" RELATED [ChemIDplus:] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCCCC" RELATED SMILES [ChEBI:] synonym: "C27H40O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydrocortisone caproate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZSVYVIYKBHVMV-FOMYWIRZBT" RELATED InChIKey [ChEBI:] xref: Beilstein:3020664 "Beilstein Registry Number" xref: ChemIDplus:3593-96-2 "CAS Registry Number" xref: KEGG COMPOUND:3593-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C13422 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030129 "LIPID MAPS instance" is_a: CHEBI:23396 ! cortisol ester is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:17650 ! cortisol relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:31677 name: hydrocortisone succinate alt_id: CHEBI:199284 def: "A derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone)." [] synonym: "11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)" RELATED [KEGG COMPOUND:] synonym: "11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 21-succinate" RELATED [LIPID MAPS:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C25H34O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydrocortisone succinate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWQWXZAWFPZJDA-FIQALSBPDS" RELATED InChIKey [ChEBI:] xref: ChEBI:LMST02030126 "LIPID MAPS instance" xref: KEGG COMPOUND:C12888 "KEGG COMPOUND" xref: KEGG DRUG:D01442 "KEGG DRUG" is_a: CHEBI:36244 ! dicarboxylic acid monoester relationship: has_functional_parent CHEBI:17650 ! cortisol [Term] id: CHEBI:31680 name: hydroxyzine pamoate def: "A piperazinium salt that has formula C44H43ClN2O8." [] synonym: "1-[(4-chlorophenyl)(phenyl)methyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazinediium 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H43ClN2O8" RELATED FORMULA [ChEBI:] synonym: "Hydroxyzyne pamoate" RELATED [ChemIDplus:] synonym: "InChI=1/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2/fC23H14O6.C21H29ClN2O2/h;23-24H/q-2;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASDOKGIIKXGMNB-RRFPMECBCQ" RELATED InChIKey [ChEBI:] synonym: "OCCOCC[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccc(Cl)cc1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Vistaril" RELATED BRAND_NAME [ChemIDplus:] xref: ChemIDplus:10246-75-0 "CAS Registry Number" xref: DrugBank:DB00557 "DrugBank" xref: KEGG DRUG:D01096 "KEGG DRUG" is_a: CHEBI:46849 ! piperazinium salt relationship: has_part CHEBI:50187 ! pamoate(2-) relationship: has_part CHEBI:5818 ! hydroxyzine [Term] id: CHEBI:31690 name: imatinib methanesulfonate alt_id: CHEBI:585100 alt_id: CHEBI:586046 alt_id: CHEBI:596507 def: "A methanesulfonate salt that has formula C30H35N7O4S." [] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H31N7O.CH4O3S" RELATED FORMULA [KEGG DRUG:] synonym: "C30H35N7O4S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1" RELATED SMILES [ChEBI:] synonym: "Gleevec" RELATED BRAND_NAME [DrugBank:] synonym: "Glivec" RELATED BRAND_NAME [DrugBank:] synonym: "imatinib mesilate" RELATED INN [DrugBank:] synonym: "imatinib mesylate" RELATED [KEGG DRUG:] synonym: "imatinib methansulfonate" RELATED [DrugBank:] synonym: "InChI=1/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)/f/h32,34H;2H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLMAHDNUQAMNNX-YDGORBTKCW" RELATED InChIKey [ChEBI:] xref: Beilstein:10229624 "Beilstein Registry Number" xref: ChemIDplus:220127-57-1 "CAS Registry Number" xref: DrugBank:DB00619 "DrugBank" xref: KEGG DRUG:220127-57-1 "CAS Registry Number" xref: KEGG DRUG:D01441 "KEGG DRUG" xref: Patent:WO2004106326 "Patent" xref: Patent:WO9903854 "Patent" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:45783 ! imatinib relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:31692 name: 1-deoxy-1-iminoerythritol 4-phosphate is_a: CHEBI:22294 ! alditol 4-phosphate is_a: CHEBI:26980 ! tetritol phosphate [Term] id: CHEBI:31695 name: indigocarmine is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:31696 name: indocyanine green alt_id: CHEBI:586421 def: "A benzoindole that has formula C43H47N2NaO6S2." [] synonym: "[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C43H47N2NaO6S2" RELATED FORMULA [ChEBI:] synonym: "Cardio-Green" RELATED [ChemIDplus:] synonym: "Fox Green" RELATED [ChemIDplus:] synonym: "InChI=1/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1/fC43H47N2O6S2.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MOFVSTNWEDAEEK-ZYXOCHKMCN" RELATED InChIKey [ChEBI:] synonym: "indocyanine green" EXACT [ChemIDplus:] synonym: "sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4115884 "Beilstein Registry Number" xref: ChemIDplus:3599-32-4 "CAS Registry Number" xref: KEGG DRUG:D01342 "KEGG DRUG" is_a: CHEBI:22318 ! alkanesulfonate is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:38111 ! benzoindole [Term] id: CHEBI:31697 name: indolin-2-one alt_id: CHEBI:159971 def: "An indolinone that has formula C8H7NO." [] synonym: "1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dihydroindol-2-one" RELATED [NIST Chemistry WebBook:] synonym: "2-indolinone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxindole" RELATED [ChemIDplus:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYGFTBXVXVMTGB-BGGKNDAXCB" RELATED InChIKey [ChEBI:] synonym: "Indolin-2-one" EXACT [KEGG COMPOUND:] synonym: "O=C1Cc2ccccc2N1" RELATED SMILES [ChEBI:] synonym: "oxindole" RELATED [ChEBI:] xref: Beilstein:114692 "Beilstein Registry Number" xref: ChemIDplus:59-48-3 "CAS Registry Number" xref: Gmelin:637057 "Gmelin Registry Number" xref: KEGG COMPOUND:C12312 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-48-3 "CAS Registry Number" is_a: CHEBI:38459 ! oxindole is_a: CHEBI:51625 ! indolinone [Term] id: CHEBI:31699 name: myo-inositol hexanicotinate def: "An inositol hexanicotinate that has formula C42H30N6O12." [] synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H30N6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-" RELATED InChI [ChEBI:] synonym: "InChIKey=MFZCIDXOLLEMOO-GYSGTQPEBK" RELATED InChIKey [ChEBI:] synonym: "Inositol hexanicotinate" RELATED [KEGG COMPOUND:] synonym: "Inositol niacinate" RELATED [KEGG COMPOUND:] synonym: "O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1" RELATED SMILES [ChEBI:] xref: Beilstein:471092 "Beilstein Registry Number" xref: Beilstein:77649 "Beilstein Registry Number" xref: KEGG COMPOUND:6556-11-2 "CAS Registry Number" xref: KEGG COMPOUND:C13283 "KEGG COMPOUND" is_a: CHEBI:33064 ! inositol hexanicotinate relationship: has_functional_parent CHEBI:15940 ! nicotinic acid relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:3170 name: brazilin def: "A red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood)." [] synonym: "(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "brasilin" RELATED [ChemIDplus:] synonym: "Brazilin" EXACT [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHUTZOCTZJUKC-JKSUJKDBBS" RELATED InChIKey [ChEBI:] synonym: "Natural Red 24" RELATED [ChEBI:] xref: Beilstein:4198570 "Beilstein Registry Number" xref: ChemIDplus:474-07-7 "CAS Registry Number" xref: KEGG COMPOUND:474-07-7 "CAS Registry Number" xref: KEGG COMPOUND:C09920 "KEGG COMPOUND" is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:31703 name: iodamide def: "A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position." [] synonym: "3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid" RELATED [ChemIDplus:] synonym: "Ametriiodic acid" RELATED [ChemIDplus:] synonym: "Ametriiodinic acid" RELATED [ChemIDplus:] synonym: "C12H11I3N2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=VVDGWALACJEJKG-JZEDVTDOCV" RELATED InChIKey [ChEBI:] synonym: "iodamida" RELATED INN [ChemIDplus:] synonym: "iodamide" RELATED INN [ChemIDplus:] synonym: "iodamidum" RELATED INN [ChemIDplus:] synonym: "Urombrine" RELATED [ChemIDplus:] xref: Beilstein:2175358 "Beilstein Registry Number" xref: ChemIDplus:440-58-4 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG DRUG:440-58-4 "CAS Registry Number" xref: KEGG DRUG:D01376 "KEGG DRUG" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:37142 ! organoiodine compound relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:31705 name: iodixanol def: "A dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography." [] synonym: "5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)" RELATED [ChemIDplus:] synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H44I6N6O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)/f/h42-45H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBQNWMBBSKPBAY-MJFCMENWCT" RELATED InChIKey [ChEBI:] synonym: "iodixanol" RELATED INN [ChemIDplus:] synonym: "iodixanolum" RELATED INN [ChemIDplus:] xref: Beilstein:7245697 "Beilstein Registry Number" xref: ChemIDplus:92339-11-2 "CAS Registry Number" xref: DrugBank:DB01249 "DrugBank" xref: KEGG DRUG:D01474 "KEGG DRUG" is_a: CHEBI:37142 ! organoiodine compound relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:31709 name: iohexol def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a (2,3-dihydroxypropyl)acetamido group at the 5-position." [] synonym: "5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26I3N3O9" RELATED FORMULA [KEGG DRUG:] synonym: "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)/f/h23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTHXOOBQLCIOLC-DVIAZDKACW" RELATED InChIKey [ChEBI:] synonym: "iohexol" RELATED INN [KEGG DRUG:] synonym: "iohexolum" RELATED INN [ChemIDplus:] synonym: "N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide" RELATED [ChemIDplus:] xref: Beilstein:2406632 "Beilstein Registry Number" xref: ChemIDplus:66108-95-0 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG DRUG:66108-95-0 "CAS Registry Number" xref: KEGG DRUG:D01817 "KEGG DRUG" is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:3171 name: bremazocine is_a: CHEBI:39307 ! benzazocine [Term] id: CHEBI:31710 name: iomeprol def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position." [] synonym: "C17H22I3N3O8" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)/f/h21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJKDOADNQSYQEV-XBTAAFKLCU" RELATED InChIKey [ChEBI:] synonym: "iomeprol" RELATED INN [KEGG DRUG:] synonym: "iomeprolum" RELATED INN [ChemIDplus:] synonym: "N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(N-methylglycolamido)isophthalamide" RELATED [ChemIDplus:] synonym: "N,N'-bis(2,3-dihydroxypropyl)-5-[glycoloyl(methyl)amino]-2,4,6-triiodoisophthalamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8177227 "Beilstein Registry Number" xref: ChemIDplus:78649-41-9 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG DRUG:78649-41-9 "CAS Registry Number" xref: KEGG DRUG:D01719 "KEGG DRUG" is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:31711 name: iopamidol def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position." [] synonym: "(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide" RELATED [ChemIDplus:] synonym: "C17H22I3N3O8" RELATED FORMULA [KEGG DRUG:] synonym: "C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1/f/h21-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQZXYNRDCRIARQ-HQPPUDHIDN" RELATED InChIKey [ChEBI:] synonym: "iopamidol" RELATED INN [ChemIDplus:] synonym: "iopamidolum" RELATED INN [ChemIDplus:] synonym: "L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide" RELATED [ChemIDplus:] synonym: "L-5alpha-Hydroxypropionylamino-2,4,6-triiodoisophthalic acid di(1,3-dihydroxy-2-propylamide)" RELATED [ChemIDplus:] synonym: "N,N'-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6250226 "Beilstein Registry Number" xref: ChemIDplus:60166-93-0 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG DRUG:60166-93-0 "CAS Registry Number" xref: KEGG DRUG:D01797 "KEGG DRUG" is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:31718 name: ioxaglic acid def: "A 1.3-benzenedicarboxamide compound having iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position." [] synonym: "3-[(N-{3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl}glycyl)amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide ioxaglique" RELATED INN [ChemIDplus:] synonym: "acido ioxaglico" RELATED INN [ChemIDplus:] synonym: "acidum ioxaglicum" RELATED INN [ChemIDplus:] synonym: "C24H21I6N5O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)/f/h31-34,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=TYYBFXNZMFNZJT-JKGJSJLMCE" RELATED InChIKey [ChEBI:] synonym: "Ioxaglate" RELATED [ChemIDplus:] synonym: "ioxaglic acid" RELATED INN [KEGG DRUG:] synonym: "N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acid" RELATED [ChemIDplus:] xref: Beilstein:8182534 "Beilstein Registry Number" xref: ChemIDplus:59017-64-0 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG DRUG:59017-64-0 "CAS Registry Number" xref: KEGG DRUG:D01761 "KEGG DRUG" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:3172 name: bretylium def: "A quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation." [] synonym: "(2-bromobenzyl)ethyldimethylaminium" RELATED [ChEBI:] synonym: "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium" RELATED [ChEBI:] synonym: "C11H17BrN" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](C)(C)Cc1ccccc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAQOQKQBGPPFNS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N-(2-bromobenzyl)-N,N-dimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium" RELATED [ChEBI:] xref: Beilstein:4135284 "Beilstein Registry Number" xref: ChemIDplus:59-41-6 "CAS Registry Number" xref: DrugBank:DB01158 "DrugBank" xref: KEGG COMPOUND:59-41-6 "CAS Registry Number" xref: KEGG COMPOUND:C06855 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37887 ! adrenergic antagonist relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:31722 name: isepamicin sulfate is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:37951 ! isepamicin [Term] id: CHEBI:31725 name: isoamyl acetate alt_id: CHEBI:164398 def: "An acetate ester that has formula C7H14O2." [] synonym: "3-methyl-1-butanol acetate" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-1-butyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-but-1-yl acetate" RELATED [NIST Chemistry WebBook:] synonym: "3-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbutyl ethanoate" RELATED [ChemIDplus:] synonym: "acetate d'isoamyle" RELATED [ChEBI:] synonym: "acetate d'isopentyle" RELATED [ChEBI:] synonym: "acetate de 3-methylbutyle" RELATED [ChEBI:] synonym: "acetic acid, 3-methylbutyl ester" RELATED [ChemIDplus:] synonym: "acetic acid, isopentyl ester" RELATED [ChemIDplus:] synonym: "amylacetic ester" RELATED [ChemIDplus:] synonym: "beta-methyl butyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "C7H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "CH3C(O)O(CH2)2CH(CH3)2" RELATED [NIST Chemistry WebBook:] synonym: "i-amyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MLFHJEHSLIIPHL-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Isoamyl acetate" EXACT [KEGG COMPOUND:] synonym: "isoamyl ethanoate" RELATED [ChemIDplus:] synonym: "Isoamylacetat" RELATED [ChEBI:] synonym: "Isoamylazetat" RELATED [ChEBI:] synonym: "isopentyl acetate" RELATED [ChemIDplus:] synonym: "isopentyl ethanoate" RELATED [ChemIDplus:] xref: ChemIDplus:123-92-2 "CAS Registry Number" xref: ChemIDplus:1744750 "Beilstein Registry Number" xref: Gmelin:101452 "Gmelin Registry Number" xref: KEGG COMPOUND:123-92-2 "CAS Registry Number" xref: KEGG COMPOUND:C12296 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-92-2 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:15837 ! isoamylol [Term] id: CHEBI:31726 name: isoamyl formate def: "A formate ester that has formula C6H12O2." [] synonym: "3-methylbutyl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)OCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Formic acid, isopentyl ester" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKYICAQFSCFURC-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Isoamyl formate" EXACT [KEGG COMPOUND:] synonym: "Isoamyl methanoate" RELATED [ChemIDplus:] synonym: "Isopentyl formate" RELATED [ChemIDplus:] synonym: "Isopentyl methanoate" RELATED [ChemIDplus:] xref: Beilstein:1739893 "Beilstein Registry Number" xref: ChemIDplus:110-45-2 "CAS Registry Number" xref: KEGG COMPOUND:110-45-2 "CAS Registry Number" xref: KEGG COMPOUND:C12293 "KEGG COMPOUND" xref: NIST Chemistry WebBook:110-45-2 "CAS Registry Number" is_a: CHEBI:52343 ! formate ester [Term] id: CHEBI:3173 name: bretylium tosylate def: "The tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation." [] synonym: "(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate" RELATED [ChEBI:] synonym: "(2-bromobenzyl)ethyldimethylammonium tosylate" RELATED [ChEBI:] synonym: "(o-bromobenzyl)ethyldimethylammonium p-toluenesulfonate" RELATED [ChemIDplus:] synonym: "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate" RELATED [ChemIDplus:] synonym: "bretylii tosilas" RELATED [ChemIDplus:] synonym: "C18H24BrNO3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br" RELATED SMILES [ChEBI:] synonym: "dimethylethyl-o-bromobenzylammonium-p-toluenesulphonate" RELATED [ChemIDplus:] synonym: "InChI=1/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/fC11H17BrN.C7H7O3S/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWNWTZZBKCOPM-RZSCDUAOCL" RELATED InChIKey [ChEBI:] synonym: "N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate" RELATED [ChemIDplus:] synonym: "tosilate de bretylium" RELATED INN [ChemIDplus:] synonym: "tosilato de bretilio" RELATED INN [ChemIDplus:] xref: Beilstein:5702258 "Beilstein Registry Number" xref: ChemIDplus:61-75-6 "CAS Registry Number" xref: DrugBank:DB01158 "DrugBank" xref: KEGG DRUG:D00645 "KEGG DRUG" xref: Patent:US3038004 "Patent" is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:3172 ! bretylium relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37887 ! adrenergic antagonist relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:31731 name: isopropyl unoprostone synonym: "C25H44O5" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXUPXHKCPIKWLR-JHUOEJJVBV" RELATED InChIKey [ChEBI:] synonym: "isopropyl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopropyl unoprostone" EXACT [ChemIDplus:] synonym: "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate" RELATED [IUPAC:] synonym: "Rescula" RELATED [ChemIDplus:] synonym: "UF 021" RELATED [ChemIDplus:] synonym: "unoprostone isopropyl ester" RELATED [ChemIDplus:] xref: ChemIDplus:120373-24-2 "CAS Registry Number" xref: KEGG DRUG:D01452 "KEGG DRUG" relationship: has_functional_parent CHEBI:39455 ! unoprostone relationship: has_role CHEBI:39456 ! antiglaucoma drug [Term] id: CHEBI:31738 name: jadomycin B def: "A jadomycin that has formula C32H35NO9." [] synonym: "(1S,3aS)-1-[(2S)-butan-2-yl]-7-hydroxy-1,3a,5-trimethyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H35NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)[C@]1(C)N2C3=C(C(=O)c4cccc(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)c4C3=O)c3c(O)cc(C)cc3[C@]2(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H35NO9/c1-7-15(3)31(5)30(39)42-32(6)18-11-14(2)12-19(34)24(18)25-26(33(31)32)29(38)23-17(28(25)37)9-8-10-21(23)41-22-13-20(35)27(36)16(4)40-22/h8-12,15-16,20,22,27,34-36H,7,13H2,1-6H3/t15-,16-,20+,22-,27-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UITDBHSAZAFMFR-SPCPTRTPBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149633-99-8 "CAS Registry Number" xref: KEGG COMPOUND:149633-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C12395 "KEGG COMPOUND" is_a: CHEBI:48217 ! jadomycin [Term] id: CHEBI:31741 name: kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside] def: "A flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s that has formula C42H46O23." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H46O23" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFLDSGWMOQHQIG-WRICPQPIBI" RELATED InChIKey [ChEBI:] synonym: "Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:9037372 "Beilstein Registry Number" xref: KEGG COMPOUND:370883-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C12636 "KEGG COMPOUND" is_a: CHEBI:52268 ! flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s relationship: has_functional_parent CHEBI:28499 ! kaempferol [Term] id: CHEBI:31742 name: kaempferol 3-O-beta-D-galactoside def: "A beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPUKWEQWGBDDQB-DTGCRPNFBE" RELATED InChIKey [ChEBI:] synonym: "Kaempferol 3-O-beta-D-galactoside" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Trifolin" RELATED [KEGG COMPOUND:] xref: Beilstein:1359975 "Beilstein Registry Number" xref: KEGG COMPOUND:C12626 "KEGG COMPOUND" is_a: CHEBI:28034 ! beta-D-galactoside relationship: has_functional_parent CHEBI:28499 ! kaempferol [Term] id: CHEBI:31746 name: kainic acid alt_id: CHEBI:111671 alt_id: CHEBI:158347 alt_id: CHEBI:278261 alt_id: CHEBI:354252 synonym: "(2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus:] synonym: "(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "acide kainique" RELATED INN [ChemIDplus:] synonym: "acido kainico" RELATED INN [ChemIDplus:] synonym: "acidum kainicum" RELATED INN [ChemIDplus:] synonym: "alpha-Kainic acid" RELATED [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "digenic acid" RELATED [ChemIDplus:] synonym: "Digenin" RELATED [ChemIDplus:] synonym: "Digensaeure" RELATED [ChEBI:] synonym: "Helminal" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VLSMHEGGTFMBBZ-WODSAOQMDB" RELATED InChIKey [ChEBI:] synonym: "Kainic acid" EXACT [KEGG COMPOUND:] synonym: "kainic acid" RELATED INN [ChemIDplus:] synonym: "Kainsaeure" RELATED [ChEBI:] synonym: "L-alpha-kainic acid" RELATED [ChemIDplus:] xref: Beilstein:86660 "Beilstein Registry Number" xref: ChemIDplus:487-79-6 "CAS Registry Number" xref: KEGG COMPOUND:487-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C12819 "KEGG COMPOUND" xref: Patent:GB795750 "Patent" xref: Patent:US2902492 "Patent" xref: Patent:US2954384 "Patent" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:50103 ! excitatory amino acid agonist [Term] id: CHEBI:31747 name: kanosamine def: "An amino sugar that has formula C6H13NO5." [] synonym: "3-amino-3-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Amino-3-deoxyglucose" RELATED [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(N)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Kanosamine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOEXHEVNPRRHDY-SLPGGIOYBS" RELATED InChIKey [ChEBI:] synonym: "Kanosamine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:576-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C12212 "KEGG COMPOUND" is_a: CHEBI:28963 ! amino sugar [Term] id: CHEBI:31748 name: kanosamine 6-phosphate is_a: CHEBI:22529 ! amino sugar phosphate relationship: has_functional_parent CHEBI:31747 ! kanosamine [Term] id: CHEBI:31749 name: kebuzone is_a: CHEBI:38312 ! pyrazolidines [Term] id: CHEBI:3175 name: brimonidine alt_id: CHEBI:127398 alt_id: CHEBI:143289 alt_id: CHEBI:162817 alt_id: CHEBI:344624 synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline" RELATED [ChemIDplus:] synonym: "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Brc1c(NC2=NCCN2)ccc2nccnc12" RELATED SMILES [ChEBI:] synonym: "brimonidina" RELATED INN [ChEBI:] synonym: "Brimonidine" EXACT [KEGG COMPOUND:] synonym: "brimonidine" RELATED INN [WHO MedNet:] synonym: "brimonidine" EXACT [ChemIDplus:] synonym: "brimonidinum" RELATED INN [WHO MedNet:] synonym: "Bromoxidine" RELATED [ChemIDplus:] synonym: "InChI=1/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=XYLJNLCSTIOKRM-KJQBJTEXCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:751629 "Beilstein Registry Number" xref: ChemIDplus:59803-98-4 "CAS Registry Number" xref: DrugBank:DB00484 "DrugBank" xref: KEGG COMPOUND:C07886 "KEGG COMPOUND" xref: KEGG DRUG:D07540 "KEGG DRUG" xref: Patent:DE2309160 "Patent" xref: Patent:US3890319 "Patent" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:38771 ! quinoxalines relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37886 ! adrenergic agonist [Term] id: CHEBI:31751 name: kinamycin D alt_id: CHEBI:460072 def: "A kinamycin that has formula C22H18N2O9." [] synonym: "(1R,2R,3R,4S)-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "C22H18N2O9" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,27,30-31H,1-3H3/t19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPVVXTRWIKTJBS-DXBBTUNJBG" RELATED InChIKey [ChEBI:] synonym: "Kinamycin D" EXACT [KEGG COMPOUND:] xref: Beilstein:505073 "Beilstein Registry Number" xref: ChemIDplus:35303-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C12394 "KEGG COMPOUND" is_a: CHEBI:48207 ! kinamycin [Term] id: CHEBI:31753 name: leucomycin V synonym: "CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYJOGTQLTFNMQG-KJHBSLKPBO" RELATED InChIKey [ChEBI:] is_a: CHEBI:25022 ! leucomycin is_a: CHEBI:25105 ! macrolide antibiotic [Term] id: CHEBI:31755 name: L-4-hydroxyphenylglycine def: "A 4-hydroxyphenylglycine that has formula C8H9NO3." [] synonym: "(2S)-amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-amino(4-hydroxyphenyl)ethanoic acid" RELATED [ChEBI:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCWONGJFPCTTL-MLMLSQDADO" RELATED InChIKey [ChEBI:] synonym: "N[C@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:3589845 "Beilstein Registry Number" xref: KEGG COMPOUND:C12323 "KEGG COMPOUND" is_a: CHEBI:50418 ! 4-hydroxyphenylglycine [Term] id: CHEBI:3176 name: brinzolamide alt_id: CHEBI:177103 alt_id: CHEBI:396958 alt_id: CHEBI:466278 alt_id: CHEBI:499968 alt_id: CHEBI:574839 alt_id: CHEBI:596815 alt_id: CHEBI:599709 alt_id: CHEBI:620225 alt_id: CHEBI:621996 def: "A thienothiazine that has formula C12H21N3O5S3." [] synonym: "(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Azopt" RELATED [KEGG DRUG:] synonym: "Brinzolamide" EXACT [KEGG COMPOUND:] synonym: "C12H21N3O5S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HCRKCZRJWPKOAR-GJNNDHFQDN" RELATED InChIKey [ChEBI:] xref: Beilstein:9651552 "Beilstein Registry Number" xref: ChemIDplus:138890-62-7 "CAS Registry Number" xref: KEGG COMPOUND:138890-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C07760 "KEGG COMPOUND" xref: KEGG DRUG:D00652 "KEGG DRUG" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine relationship: has_role CHEBI:23018 ! carbonic anhydrase inhibitor relationship: has_role CHEBI:39456 ! antiglaucoma drug [Term] id: CHEBI:31762 name: lanperisone hydrochloride is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:31767 name: lead diacetate def: "A lead coordination entity that has formula 2C2H3O2.Pb." [] synonym: "2C2H3O2.Pb" RELATED FORMULA [KEGG DRUG:] synonym: "bis(acetato-kappa(2)O,O')lead" EXACT IUPAC_NAME [IUPAC:] synonym: "Blei(II)-azetat" RELATED [ChEBI:] synonym: "Bleidiacetat" RELATED [ChEBI:] synonym: "Bleidiazetat" RELATED [ChEBI:] synonym: "Bleizucker" RELATED [ChEBI:] synonym: "C4H6O4Pb" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Pb]2(O1)OC(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Pb/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GUWSLQUAAYEZAF-OFRKVJRJCK" RELATED InChIKey [ChEBI:] synonym: "lead acetate" RELATED [ChemIDplus:] synonym: "lead acetate (anhydrous)" RELATED [ChemIDplus:] synonym: "lead diacetate" EXACT [ChemIDplus:] synonym: "lead(2+) acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "plumbous acetate" RELATED [ChemIDplus:] synonym: "salt of Saturn" RELATED [ChEBI:] synonym: "sugar of lead" RELATED [ChemIDplus:] xref: Beilstein:1099661 "Beilstein Registry Number" xref: Beilstein:6919265 "Beilstein Registry Number" xref: ChemIDplus:301-04-2 "CAS Registry Number" xref: Gmelin:1042008 "Gmelin Registry Number" xref: Gmelin:21797 "Gmelin Registry Number" xref: Gmelin:327405 "Gmelin Registry Number" xref: KEGG COMPOUND:301-04-2 "CAS Registry Number" xref: KEGG DRUG:D01945 "KEGG DRUG" is_a: CHEBI:37185 ! lead coordination entity relationship: has_part CHEBI:49807 ! lead(2+) relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:31776 name: lisuride maleate def: "A maleate salt that has formula C20H26N4O.C4H4O4." [] synonym: "1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(9,10-Didehydro-6-methylergolin-8-alpha-yl)-1,1-diethylurea maleate (1:1)" RELATED [ChemIDplus:] synonym: "3-(9,10-Didehydro-6-methylergolin-8-yl)-1,1-diethylurea hydrogen maleate" RELATED [ChemIDplus:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:] synonym: "C20H26N4O.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C24H30N4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26N4O.C4H4O4/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14;5-3(6)1-2-4(7)8/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,18+;/m0./s1/fC20H26N4O.C4H2O4.2H/h22H;;;/q;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVQFAMQDTWVJSV-VHXJKVCJDH" RELATED InChIKey [ChEBI:] synonym: "Lisuride hydrogen maleate" RELATED [ChemIDplus:] synonym: "Lysenyl hydrogen maleate" RELATED [ChemIDplus:] synonym: "Urea, N'-((8-alpha)-9,10-didehydro-6-methylergolin-8-yl)-N,N-diethyl-, (Z)-2-butenedioate" RELATED [ChemIDplus:] xref: Beilstein:4639837 "Beilstein Registry Number" xref: ChemIDplus:19875-60-6 "CAS Registry Number" xref: DrugBank:DB00589 "DrugBank" xref: KEGG DRUG:D01462 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:51164 ! lisuride [Term] id: CHEBI:31780 name: lofepramine hydrochloride def: "A tricyclic antidepressant that has formula C26H27ClN2O.HCl." [] synonym: "1-(4-chlorophenyl)-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)ethan-1-one monohydrochloride" RELATED [ChemIDplus:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone hydrochloride" RELATED [ChEBI:] synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenone monohydrochloride" RELATED [ChemIDplus:] synonym: "C26H27ClN2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "clopepramine hydrochloride" RELATED [ChemIDplus:] synonym: "Gamonil" RELATED [ChemIDplus:] synonym: "InChI=1/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWZIQPOLMDPIQM-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Lofepramine hydrochloride" EXACT [ChemIDplus:] xref: Beilstein:6555366 "Beilstein Registry Number" xref: ChemIDplus:26786-32-3 "CAS Registry Number" xref: KEGG DRUG:D01285 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_part CHEBI:47782 ! lofepramine [Term] id: CHEBI:31784 name: loteprednol etabonate def: "An etabonate ester that has formula C24H31ClO7." [] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(OC(=O)OCC)C(=O)OCCl" RELATED SMILES [ChEBI:] synonym: "C24H31ClO7" RELATED FORMULA [KEGG DRUG:] synonym: "chloromethyl 17alpha-[(ethoxycarbonyl)oxy]-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DMKSVUSAATWOCU-HROMYWEYBV" RELATED InChIKey [ChEBI:] xref: Beilstein:5461012 "Beilstein Registry Number" xref: ChemIDplus:82034-46-6 "CAS Registry Number" xref: DrugBank:DB00873 "DrugBank" xref: KEGG DRUG:82034-46-6 "CAS Registry Number" xref: KEGG DRUG:D01689 "KEGG DRUG" is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50850 ! etabonate ester relationship: has_functional_parent CHEBI:50848 ! loteprednol relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:31788 name: luteolin 7-O-neohesperidoside alt_id: CHEBI:545966 alt_id: CHEBI:562703 def: "A neohesperidoside that has formula C27H30O15." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHPPXMGVUDNKLV-KMFFXDMSBP" RELATED InChIKey [ChEBI:] synonym: "Lonicerin" RELATED [ChemIDplus:] synonym: "Luteolin 7-O-neohesperidoside" EXACT [KEGG COMPOUND:] synonym: "Luteolin-7-O-rhamnoside" RELATED [ChemIDplus:] synonym: "Luteolin-7-rutinoside" RELATED [ChemIDplus:] synonym: "Luteoline-7-rhamnoglucoside" RELATED [ChemIDplus:] synonym: "Scolymoside" RELATED [KEGG COMPOUND:] synonym: "Veronicastroside" RELATED [KEGG COMPOUND:] xref: ChemIDplus:25694-72-8 "CAS Registry Number" xref: KEGG COMPOUND:25694-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C12630 "KEGG COMPOUND" is_a: CHEBI:25495 ! neohesperidoside relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:3179 name: bromobenzene alt_id: CHEBI:116605 def: "A member of the bromobenzenes that has formula C6H5Br." [] synonym: "Brc1ccccc1" RELATED SMILES [ChEBI:] synonym: "bromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromobenzene" EXACT [KEGG COMPOUND:] synonym: "C6H5Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QARVLSVVCXYDNA-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Monobromobenzene" RELATED [ChemIDplus:] synonym: "Phenyl bromide" RELATED [ChemIDplus:] xref: Beilstein:1236661 "Beilstein Registry Number" xref: KEGG COMPOUND:108-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C11036 "KEGG COMPOUND" is_a: CHEBI:37149 ! bromobenzenes [Term] id: CHEBI:31793 name: magnesium carbonate def: "A carbonate salt that has formula CO3.Mg." [] synonym: "[Mg++].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "CMgO3" RELATED FORMULA [ChEBI:] synonym: "CO3.Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/fCO3.Mg/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLNQQNXFFQJAID-OLAXZOSHCW" RELATED InChIKey [ChEBI:] synonym: "Magnesium carbonate" EXACT [KEGG COMPOUND:] synonym: "magnesium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Magnesium carbonate anhydrous" RELATED [KEGG COMPOUND:] synonym: "Magnesiumkarbonat" RELATED [ChEBI:] synonym: "MgCO3" RELATED [IUPAC:] xref: ChemIDplus:546-93-0 "CAS Registry Number" xref: KEGG COMPOUND:546-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C12893 "KEGG COMPOUND" xref: NIST Chemistry WebBook:546-93-0 "CAS Registry Number" is_a: CHEBI:33975 ! magnesium salt is_a: CHEBI:46721 ! carbonate salt [Term] id: CHEBI:31794 name: magnesium oxide synonym: "magnesia" RELATED [NIST Chemistry WebBook:] synonym: "magnesia usta" RELATED [NIST Chemistry WebBook:] synonym: "magnesium monoxide" RELATED [NIST Chemistry WebBook:] synonym: "Magnesium oxide" EXACT [KEGG COMPOUND:] synonym: "MgO" RELATED [IUPAC:] synonym: "MgO" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:1309-48-4 "CAS Registry Number" xref: KEGG COMPOUND:1309-48-4 "CAS Registry Number" xref: KEGG COMPOUND:C12567 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1309-48-4 "CAS Registry Number" is_a: CHEBI:25108 ! magnesium molecular entity [Term] id: CHEBI:31795 name: magnesium sulfate heptahydrate def: "A magnesium salt that has formula H14MgO11S." [] synonym: "[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "H14MgO11S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fMg.O4S.7H2O/qm;-2;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRUGWIBCXHJTDG-QMFXNGBRCP" RELATED InChIKey [ChEBI:] synonym: "Magnesium sulfate (1:1) heptahydrate" RELATED [ChemIDplus:] synonym: "magnesium sulfate heptahydrate" EXACT [ChemIDplus:] synonym: "magnesium sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium sulphate heptahydrate" RELATED [ChEBI:] synonym: "MgSO4.7H2O" RELATED [IUPAC:] synonym: "SO4.7H2O.Mg" RELATED FORMULA [KEGG DRUG:] xref: ChemIDplus:10034-99-8 "CAS Registry Number" xref: DrugBank:DB00653 "DrugBank" xref: KEGG COMPOUND:10034-99-8 "CAS Registry Number" xref: KEGG DRUG:D01108 "KEGG DRUG" is_a: CHEBI:33975 ! magnesium salt is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:32599 ! magnesium sulfate relationship: has_role CHEBI:50503 ! laxative [Term] id: CHEBI:31797 name: gadopentetate dimeglumine def: "A gadolinium coordination entity that has formula C28H54GdN5O20." [] synonym: "[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H20N3O10.2C7H17NO5.Gd" RELATED FORMULA [KEGG DRUG:] synonym: "C28H54GdN5O20" RELATED FORMULA [ChEBI:] synonym: "diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate" RELATED [ChemIDplus:] synonym: "dimeglumine-gadolinium-dtpa" RELATED [ChemIDplus:] synonym: "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate--1-deoxy-1-(methylamino)-D-glucitol (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadopentetate dimeglumine" EXACT [KEGG DRUG:] synonym: "gadopentetic acid dimeglumine salt" RELATED [ChemIDplus:] synonym: "InChI=1/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1/fC14H20N3O10.2C7H17NO5.Gd/h20,24H;;;/q-3;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=LGMLJQFQKXPRGA-AXHVCXCFDS" RELATED InChIKey [ChEBI:] synonym: "Magnevist" RELATED [ChemIDplus:] synonym: "meglumine gadopentetate" RELATED [ChemIDplus:] xref: ChemIDplus:86050-77-3 "CAS Registry Number" xref: Gmelin:1500338 "Gmelin Registry Number" xref: KEGG DRUG:D01707 "KEGG DRUG" is_a: CHEBI:35730 ! gadolinium coordination entity relationship: has_part CHEBI:35778 ! gadopentetate relationship: has_role CHEBI:37335 ! MRI contrast agent [Term] id: CHEBI:3181 name: bromocriptine alt_id: CHEBI:107065 def: "An indole alkaloid that has formula C32H40BrN5O5." [] synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "2-bromo-alpha-ergocryptine" RELATED [Patent:] synonym: "2-bromo-alpha-ergokryptin" RELATED [ChemIDplus:] synonym: "2-bromo-alpha-ergokryptine" RELATED [ChemIDplus:] synonym: "[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "bromocriptine" RELATED INN [ChemIDplus:] synonym: "Bromocriptine" EXACT [KEGG COMPOUND:] synonym: "bromocriptinum" RELATED INN [ChemIDplus:] synonym: "bromocryptine" RELATED [IUPHAR:] synonym: "bromoergocriptine" RELATED [ChemIDplus:] synonym: "C32H40BrN5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1/f/h35H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZVBMTJYIDMWIL-SRXMRUCYDK" RELATED InChIKey [ChEBI:] xref: Beilstein:741357 "Beilstein Registry Number" xref: ChemIDplus:25614-03-3 "CAS Registry Number" xref: DrugBank:DB01200 "DrugBank" xref: KEGG COMPOUND:25614-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C06856 "KEGG COMPOUND" xref: KEGG DRUG:D03165 "KEGG DRUG" xref: Patent:DE1926045 "Patent" xref: Patent:US3752814 "Patent" is_a: CHEBI:38958 ! indole alkaloid relationship: has_parent_hydride CHEBI:36185 ! ergotaman [Term] id: CHEBI:3182 name: bromocriptine methanesulfonate def: "A methanesulfonate salt that has formula C33H44BrN5O8S." [] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman methanesulfonate" RELATED [IUPAC:] synonym: "2-bromo-alpha-ergocryptine mesylate" RELATED [ChemIDplus:] synonym: "bromocriptine mesilate" RELATED [KEGG DRUG:] synonym: "bromocriptine mesylate" RELATED [ChemIDplus:] synonym: "C32H40BrN5O5.CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C33H44BrN5O8S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1/f/h35H;2H" RELATED InChI [ChEBI:] synonym: "InChIKey=NOJMTMIRQRDZMT-MXTIOCAADG" RELATED InChIKey [ChEBI:] synonym: "Parlodel" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Pravidel" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:6048116 "Beilstein Registry Number" xref: ChemIDplus:22260-51-1 "CAS Registry Number" xref: KEGG DRUG:D00780 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:3181 ! bromocriptine relationship: has_role CHEBI:48407 ! antiparkinson drug [Term] id: CHEBI:31822 name: mercaptopurine hydrate def: "A hydrate that has formula C5H4N4S.H2O." [] synonym: "1,7-dihydro-6H-purine-6-thione hydrate" RELATED [ChEBI:] synonym: "1,7-dihydro-6H-purine-6-thione monohydrate" RELATED [ChEBI:] synonym: "1,7-dihydro-6H-purine-6-thione--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Mercaptopurine hydrate" RELATED [ChemIDplus:] synonym: "6-Mercaptopurine monohydrate" RELATED [ChemIDplus:] synonym: "C5H4N4S.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H6N4OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2/f/h6,9H;" RELATED InChI [ChEBI:] synonym: "InChIKey=WFFQYWAAEWLHJC-SGIGHKGACR" RELATED InChIKey [ChEBI:] synonym: "Mercaptopurine hydrate" EXACT [KEGG COMPOUND:] synonym: "mercaptopurine monohydrate" RELATED [ChEBI:] synonym: "O.S=C1NC=Nc2nc[nH]c12" RELATED SMILES [ChEBI:] xref: Beilstein:10466538 "Beilstein Registry Number" xref: ChemIDplus:6112-76-1 "CAS Registry Number" xref: DrugBank:DB01033 "DrugBank" xref: KEGG COMPOUND:6112-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C13245 "KEGG COMPOUND" xref: KEGG DRUG:D00161 "KEGG DRUG" xref: Patent:US2721866 "Patent" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:50667 ! mercaptopurine [Term] id: CHEBI:31823 name: mercury dichloride def: "A mercury coordination entity that has formula Cl2Hg." [] synonym: "bichlorure de mercure" RELATED [ChemIDplus:] synonym: "chlorure mercurique" RELATED [ChemIDplus:] synonym: "Cl2Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[Hg]Cl" RELATED SMILES [ChEBI:] synonym: "ClHgCl" RELATED [ChEBI:] synonym: "corrosive mercury chloride" RELATED [ChemIDplus:] synonym: "corrosive sublimate" RELATED [ChemIDplus:] synonym: "dichloromercury" RELATED [ChemIDplus:] synonym: "dichlorure de mercure" RELATED [ChEBI:] synonym: "HgCl2" RELATED [IUPAC:] synonym: "hydrargyrum bichloratum" RELATED [ChEBI:] synonym: "InChI=1/2ClH.Hg/h2*1H;/q;;+2/p-2/f2Cl.Hg/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=LWJROJCJINYWOX-ZZJRNXLTCY" RELATED InChIKey [ChEBI:] synonym: "mercuric bichloride" RELATED [ChemIDplus:] synonym: "Mercuric chloride" RELATED [KEGG COMPOUND:] synonym: "mercury bichloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury perchloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "perchloride of mercury" RELATED [ChemIDplus:] synonym: "Quecksilber(II)-chlorid" RELATED [ChEBI:] synonym: "Sublimat" RELATED [NIST Chemistry WebBook:] synonym: "sublimate" RELATED [ChemIDplus:] synonym: "Sulema" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7487-94-7 "CAS Registry Number" xref: Gmelin:100830 "Gmelin Registry Number" xref: KEGG COMPOUND:7487-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C13377 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7487-94-7 "CAS Registry Number" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:318251 name: 8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine alt_id: CHEBI:47664 synonym: "Cc1cnc2c(CCc3cc(Cl)ccc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KJDFLBHKZQUEFX-UHFFFAOYAI" RELATED InChIKey [ChEBI:] is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48593 ! benzocycloheptapyridine [Term] id: CHEBI:3183 name: brompheniramine alt_id: CHEBI:154051 def: "Pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane" RELATED [ChemIDplus:] synonym: "2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine" RELATED [ChemIDplus:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine" RELATED [ChemIDplus:] synonym: "[3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine" RELATED [ChEMBL:] synonym: "bromfeniramina" RELATED INN [ChemIDplus:] synonym: "brompheniramine" RELATED INN [ChemIDplus:] synonym: "Brompheniramine" EXACT [KEGG COMPOUND:] synonym: "brompheniraminum" RELATED INN [ChemIDplus:] synonym: "C16H19BrN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDIGNSYAACHWNL-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:217066 "Beilstein Registry Number" xref: ChEMBL:2570152 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:6458703 "PubMed citation" xref: ChEMBL:9526560 "PubMed citation" xref: ChemIDplus:86-22-6 "CAS Registry Number" xref: DrugBank:DB00835 "DrugBank" xref: KEGG COMPOUND:86-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C06857 "KEGG COMPOUND" xref: KEGG DRUG:D07543 "KEGG DRUG" xref: NIST Chemistry WebBook:86-22-6 "CAS Registry Number" xref: Patent:US2567245 "Patent" xref: Patent:US2676964 "Patent" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:37141 ! organobromine compound relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:31836 name: methylphenidate hydrochloride def: "A hydrochloride that has formula C14H19NO2.HCl." [] synonym: "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].COC(=O)C(C1CCCC[NH2+]1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C14H19NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Centedrin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Concerta" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H/fC14H20NO2.Cl/h15H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUMYIBMBTDDLNG-BQNPWCALCL" RELATED InChIKey [ChEBI:] synonym: "Metadate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "methylphenidate HCl" RELATED [ChemIDplus:] synonym: "methylphenidylacetate hydrochloride" RELATED [ChemIDplus:] synonym: "Ritalin" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:6492989 "Beilstein Registry Number" xref: ChemIDplus:298-59-9 "CAS Registry Number" xref: KEGG DRUG:D01296 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51856 ! methylphenidate(1+) relationship: has_role CHEBI:35337 ! central nervous system stimulant [Term] id: CHEBI:3184 name: brompheniramine maleate def: "The maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" RELATED [ChEBI:] synonym: "2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "brompheniramine maleate" EXACT [KEGG DRUG:] synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/f/h;5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRGKFVAASLQVBO-YQUVJEFBDI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] xref: Beilstein:4117058 "Beilstein Registry Number" xref: ChemIDplus:980-71-2 "CAS Registry Number" xref: DrugBank:DB00835 "DrugBank" xref: KEGG DRUG:D00663 "KEGG DRUG" xref: NIST Chemistry WebBook:980-71-2 "CAS Registry Number" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:3183 ! brompheniramine relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:31842 name: mexazolam is_a: CHEBI:35502 ! oxazolobenzodiazepine [Term] id: CHEBI:31843 name: mianserin hydrochloride def: "A hydrochloride that has formula C18H21ClN2." [] synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)-pyrazino(1,2-a)azepine monohydrochloride" RELATED [ChemIDplus:] synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine hydrochloride" RELATED [ChemIDplus:] synonym: "2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CN1CCN2C(C1)c3ccccc3Cc4ccccc24" RELATED SMILES [ChEBI:] synonym: "C18H21ClN2" RELATED FORMULA [ChEBI:] synonym: "Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, monohydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H/fC18H20N2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNPFMWCWRVTGKJ-XEBXSSQDCE" RELATED InChIKey [ChEBI:] synonym: "Mianserine hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:4280594 "Beilstein Registry Number" xref: DrugBank:DB06148 "DrugBank" xref: KEGG DRUG:D01358 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51137 ! mianserin [Term] id: CHEBI:31844 name: micronomicin sulfate is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:37988 ! micronomicin [Term] id: CHEBI:31847 name: midodrine hydrochloride def: "A hydrochloride that has formula C12H18N2O4.HCl." [] synonym: "(+-)-1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride" RELATED [ChemIDplus:] synonym: "(+-)-2-Amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide monohydrochloride" RELATED [ChemIDplus:] synonym: "(+-)-Midodrine hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].COc1ccc(OC)c(c1)C(O)CNC(=O)CN" RELATED SMILES [ChEBI:] synonym: "C12H18N2O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C12H19ClN2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H/fC12H18N2O4.Cl.H/h14H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGCQZNBCJBRZDT-XOWYAIGSCB" RELATED InChIKey [ChEBI:] synonym: "Midodrine HCl" RELATED [ChemIDplus:] synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:3092-17-9 "CAS Registry Number" xref: DrugBank:DB00211 "DrugBank" xref: KEGG DRUG:D01307 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:6933 ! midodrine [Term] id: CHEBI:31855 name: miproxifene phosphate is_a: CHEBI:36943 ! aryl phosphate [Term] id: CHEBI:31856 name: mithramycin alt_id: CHEBI:525390 synonym: "(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "aureolic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CFCUWKMKBJTWLW-BKHRDMLABE" RELATED InChIKey [ChEBI:] synonym: "Mithracin" RELATED [KEGG DRUG:] synonym: "Mithramycine" RELATED [ChemIDplus:] synonym: "Mithramycinum" RELATED [ChemIDplus:] synonym: "Plicamycin" RELATED [KEGG DRUG:] synonym: "Plicamycine" RELATED [ChemIDplus:] synonym: "Plicamycinum" RELATED [ChEBI:] xref: ChemIDplus:18378-89-7 "CAS Registry Number" xref: KEGG COMPOUND:18378-89-7 "CAS Registry Number" xref: KEGG COMPOUND:C12389 "KEGG COMPOUND" xref: KEGG DRUG:D00468 "KEGG DRUG" is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:49322 ! anthracycline antibiotic is_a: CHEBI:52513 ! aureolic acid relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:37416 ! RNA polymerase inhibitor [Term] id: CHEBI:3187 name: browniine synonym: "20-ethyl-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitane-7,8,14alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC" RELATED SMILES [ChEBI:] synonym: "Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Browniine" EXACT [KEGG COMPOUND:] synonym: "C25H41NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MODXUQZMEBLSJD-DIZROUMABE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:5140-42-1 "CAS Registry Number" xref: KEGG COMPOUND:5140-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C08665 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 ! aconitane [Term] id: CHEBI:31882 name: N-methyl-D-aspartic acid alt_id: CHEBI:164776 def: "An aspartic acid derivative having an N-methyl substituent and D-configuration." [] synonym: "(R)-2-Methylamino-succinic acid" RELATED [ChEMBL:] synonym: "2-Methylamino-succinic acid" RELATED [ChEMBL:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKKHZGPKSLGJE-VCKMXKKJDP" RELATED InChIKey [ChEBI:] synonym: "Methyl aspartic acid" RELATED [ChemIDplus:] synonym: "N-Methyl aspartic acid" RELATED [ChemIDplus:] synonym: "N-Methyl-D-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-D-aspartic acid" EXACT [KEGG COMPOUND:] synonym: "N-methyl-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylaspartate" RELATED [ChemIDplus:] synonym: "NMDA" RELATED [KEGG COMPOUND:] xref: Beilstein:1724431 "Beilstein Registry Number" xref: ChEMBL:10514280 "PubMed citation" xref: ChEMBL:10893301 "PubMed citation" xref: ChEMBL:1967316 "PubMed citation" xref: ChEMBL:2170646 "PubMed citation" xref: ChEMBL:3351864 "PubMed citation" xref: ChEMBL:8568805 "PubMed citation" xref: ChEMBL:9572889 "PubMed citation" xref: ChemIDplus:6384-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C12269 "KEGG COMPOUND" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:22661 ! aspartic acid derivative relationship: has_role CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:31885 name: N-acetyl-L-2-aminoadipic acid def: "An amino acid amide that has formula C8H13NO5." [] synonym: "(2S)-2-acetamidohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1/f/h9,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=FTTGAAZKBNZDCZ-ZACGHROTDT" RELATED InChIKey [ChEBI:] synonym: "N2-Acetyl-L-aminoadipate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C12986 "KEGG COMPOUND" is_a: CHEBI:22475 ! amino acid amide [Term] id: CHEBI:31887 name: N-acetyl-L-2-aminoadipic acid 6-phosphate is_a: CHEBI:36951 ! aminoacyl phosphate relationship: has_functional_parent CHEBI:37023 ! L-2-aminoadipic acid [Term] id: CHEBI:31889 name: nadifloxacin alt_id: CHEBI:418321 def: "A pyridoquinoline that has formula C19H21FN2O4." [] synonym: "9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acuatim" RELATED [KEGG DRUG:] synonym: "C19H21FN2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYJTVFIEFKZWCJ-LNNLXFCOCB" RELATED InChIKey [ChEBI:] synonym: "Nadifloxacin" EXACT [ChemIDplus:] synonym: "NDFX" RELATED [KEGG DRUG:] synonym: "OPC-7251" RELATED [ChemIDplus:] xref: Beilstein:4212500 "Beilstein Registry Number" xref: ChemIDplus:124858-35-1 "CAS Registry Number" xref: KEGG DRUG:D01147 "KEGG DRUG" is_a: CHEBI:38921 ! pyridoquinoline is_a: CHEBI:48585 ! heteroarylpiperidine is_a: CHEBI:48590 ! hydroxypiperidine relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:31890 name: nafamostat methanesulfonate is_a: CHEBI:24436 ! guanidines is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:38037 ! methanesulfonate salt [Term] id: CHEBI:31898 name: nedaplatin def: "A platinum coordination entity that has formula C2H8N2O3Pt." [] synonym: "(glycolato-O,O')diammineplatinum(II)" RELATED [ChemIDplus:] synonym: "(SP-4-3)-diammine[(hydroxy-kappaO)acetato(2-)-kappaO]platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N]([H])([H])[Pt]1(OCC(=O)O1)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "C2H8N2O3Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-diammine(glycolato)platinum" RELATED [ChemIDplus:] synonym: "cis-diammine(glycolato)platinum(II)" RELATED [ChemIDplus:] synonym: "InChI=1/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1/fC2H2O3.2H3N.Pt/q-2;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GYAVMUDJCHAASE-JUUIAGMHCF" RELATED InChIKey [ChEBI:] synonym: "Nedaplatin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:95734-82-0 "CAS Registry Number" xref: KEGG COMPOUND:95734-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C12862 "KEGG COMPOUND" xref: KEGG DRUG:D01416 "KEGG DRUG" is_a: CHEBI:33862 ! platinum coordination entity [Term] id: CHEBI:31906 name: nicotinic acid adenine dinucleotide phosphate is_a: CHEBI:37584 ! nicotinic acid dinucleotide [Term] id: CHEBI:31941 name: oxaliplatin def: "A platinum coordination entity that has formula C6H14N2.C2O4.Pt." [] synonym: "(SP-4-2)[(1R,2R)-cyclohexane-1,2-diamine-kappa(2)N,N'][ethanedioato(2-)-kappa(2)O(1),O(2)]platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "(SP-4-2-(1R-trans))-(1,2-cyclohexanediamine-N,N')(ethanedioato(2-)-O,O')platinum" RELATED [ChemIDplus:] synonym: "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]13OC(=O)C(=O)O3" RELATED SMILES [ChEBI:] synonym: "C6H14N2.C2O4.Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "C8H14N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "Eloxatin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1/fC6H14N2.C2O4.Pt/q;-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZROHGHOFXNOHSO-BEODOYRGDF" RELATED InChIKey [ChEBI:] synonym: "oxalato(1,2-diaminocyclohexane)platinum(II)" RELATED [ChemIDplus:] synonym: "Oxaliplatin" EXACT [KEGG COMPOUND:] synonym: "oxaliplatin" RELATED INN [KEGG DRUG:] synonym: "oxaliplatine" RELATED INN [ChEBI:] synonym: "oxaliplatino" RELATED INN [DrugBank:] synonym: "oxaliplatinum" RELATED INN [DrugBank:] xref: ChemIDplus:63121-00-6 "CAS Registry Number" xref: DrugBank:DB00526 "DrugBank" xref: Gmelin:1046012 "Gmelin Registry Number" xref: Gmelin:28892 "Gmelin Registry Number" xref: KEGG COMPOUND:61825-94-3 "CAS Registry Number" xref: KEGG COMPOUND:C13258 "KEGG COMPOUND" xref: KEGG DRUG:D01790 "KEGG DRUG" is_a: CHEBI:33862 ! platinum coordination entity relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:31958 name: pancracine def: "An isoquinoline alkaloid fundamental parent that has formula C16H17NO4." [] synonym: "[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKZMYBLUKAMPKM-XUXIUFHCBX" RELATED InChIKey [ChEBI:] synonym: "pancracine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pancracine" EXACT [KEGG COMPOUND:] xref: Beilstein:1086590 "Beilstein Registry Number" xref: KEGG COMPOUND:C12186 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:31962 name: paraformaldehyde def: "A polymer composed of repeating methyleneoxy units arising from polymerisation of formaldehyde." [] synonym: "(CH2O)n" RELATED FORMULA [ChEBI:] synonym: "Paraform" RELATED [ChemIDplus:] synonym: "Paraformaldehyde" EXACT [KEGG COMPOUND:] synonym: "Paraformic aldehyde" RELATED [ChemIDplus:] synonym: "polyformaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyformaldehyde" RELATED [ChemIDplus:] synonym: "Polyoxymethylene" RELATED [ChemIDplus:] synonym: "Polyoxymethylene glycol" RELATED [ChemIDplus:] xref: Beilstein:102769 "Beilstein Registry Number" xref: ChemIDplus:30525-89-4 "CAS Registry Number" xref: KEGG COMPOUND:30525-89-4 "CAS Registry Number" xref: KEGG COMPOUND:C12942 "KEGG COMPOUND" xref: KEGG DRUG:30525-89-4 "CAS Registry Number" xref: KEGG DRUG:D01494 "KEGG DRUG" is_a: CHEBI:53421 ! poly(oxymethylene) relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:50913 ! fixative [Term] id: CHEBI:31965 name: pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) def: "An anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1/fC24H23O13/h25-28H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLZUBCUKXQFBKB-PTFWKGEKDD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] xref: Beilstein:4914695 "Beilstein Registry Number" xref: KEGG COMPOUND:165070-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C12642 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:25863 ! pelargonidin [Term] id: CHEBI:31966 name: pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside def: "An anthocyanin cation that has formula C36H37O18." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1/fC36H37O18/h38-41H/q+1/b8-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=MLLMLJXCGLXOIJ-HLGKSNIVDE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside" RELATED [IUBMB:] synonym: "Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] xref: Beilstein:3873730 "Beilstein Registry Number" xref: KEGG COMPOUND:168753-26-2 "CAS Registry Number" xref: KEGG COMPOUND:C12640 "KEGG COMPOUND" is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:25863 ! pelargonidin relationship: is_conjugate_acid_of CHEBI:58640 ! pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine [Term] id: CHEBI:31967 name: pelargonidin 3-O-beta-D-glucoside def: "An anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position." [] synonym: "3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" RELATED [ChEBI:] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABVCUBUIXWJYSE-NLVAUCIXDT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Pelargonidin 3-glucoside" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin-3-glucopyranoside" RELATED [ChemIDplus:] synonym: "Pelargonidin-3-glucoside" RELATED [ChemIDplus:] xref: Beilstein:1672351 "Beilstein Registry Number" xref: Beilstein:3919123 "Beilstein Registry Number" xref: KEGG COMPOUND:18466-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C12137 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:25863 ! pelargonidin [Term] id: CHEBI:31973 name: phenoxymethylpenicillin benzathine def: "A benzathine(2+) salt that has formula (C16H18N2O5S)2.C16H20N2." [] synonym: "(C16H18N2O5S)2.C16H20N2" RELATED FORMULA [KEGG DRUG:] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc2ccccc2.[H][C@]34SC(C)(C)[C@@H](N3C(=O)[C@H]4NC(=O)COc5ccccc5)C([O-])=O.[H][C@]67SC(C)(C)[C@@H](N6C(=O)[C@H]7NC(=O)COc8ccccc8)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "benzathine penicillin V" RELATED [ChemIDplus:] synonym: "benzathine phenoxymethylpenicillin" RELATED [ChemIDplus:] synonym: "benzathine-penicillin V (1:2)" RELATED [ChemIDplus:] synonym: "C48H56N6O10S2" RELATED FORMULA [ChEBI:] synonym: "DBED-penicillin V" RELATED [ChemIDplus:] synonym: "dibenzylethylenediamine-penicillin V" RELATED [Patent:] synonym: "InChI=1/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1/f2C16H17N2O5S.C16H22N2/h2*17H;17-18H/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BBTOYUUSUQNIIY-VUFAUHAODF" RELATED InChIKey [ChEBI:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "penicillin V benzathine" RELATED [ChemIDplus:] xref: ChemIDplus:5928-84-7 "CAS Registry Number" xref: KEGG DRUG:D02405 "KEGG DRUG" xref: Patent:US2820789 "Patent" is_a: CHEBI:51347 ! benzathine(2+) salt relationship: has_part CHEBI:51355 ! phenoxymethylpenicillin(1-) [Term] id: CHEBI:31980 name: octafluoropropane alt_id: CHEBI:598105 def: "A fluorocarbon that has formula C3F8." [] synonym: "1,1,1,2,2,3,3,3-octafluoropropane" RELATED [NIST Chemistry WebBook:] synonym: "C3F8" RELATED FORMULA [KEGG DRUG:] synonym: "Definity" RELATED [ChemIDplus:] synonym: "FC 218" RELATED [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Freon 218" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3F8/c4-1(5,2(6,7)8)3(9,10)11" RELATED InChI [ChEBI:] synonym: "InChIKey=QYSGYZVSCZSLHT-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "octafluoropropane" EXACT IUPAC_NAME [IUPAC:] synonym: "Octafluorpropan" RELATED [ChEBI:] synonym: "Oktafluorpropan" RELATED [ChEBI:] synonym: "perfluoropropane" RELATED [NIST Chemistry WebBook:] synonym: "Perflutren" RELATED [ChemIDplus:] xref: Beilstein:1704032 "Beilstein Registry Number" xref: ChemIDplus:76-19-7 "CAS Registry Number" xref: Gmelin:83079 "Gmelin Registry Number" xref: KEGG DRUG:D01738 "KEGG DRUG" xref: NIST Chemistry WebBook:76-19-7 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:32879 ! propane [Term] id: CHEBI:31981 name: periciazine alt_id: CHEBI:518410 def: "A phenothiazine that has formula C21H23N3OS." [] synonym: "10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile" RELATED [ChemIDplus:] synonym: "10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "C21H23N3OS" RELATED FORMULA [KEGG DRUG:] synonym: "Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine" RELATED [ChemIDplus:] synonym: "InChI=1/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LUALIOATIOESLM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "OC1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C#N)CC1" RELATED SMILES [ChEBI:] synonym: "periciazina" RELATED INN [WHO MedNet:] synonym: "periciazine" RELATED INN [WHO MedNet:] synonym: "periciazinum" RELATED INN [WHO MedNet:] synonym: "Piperocyanomazine" RELATED [ChemIDplus:] synonym: "Propericiazine" RELATED [ChemIDplus:] xref: Beilstein:576739 "Beilstein Registry Number" xref: ChemIDplus:2622-26-6 "CAS Registry Number" xref: KEGG DRUG:D01485 "KEGG DRUG" xref: Patent:FR1212031 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:48590 ! hydroxypiperidine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:37887 ! adrenergic antagonist [Term] id: CHEBI:31987 name: phenethicillin potassium def: "An organic potassium salt that has formula C17H19N2O5S.K." [] synonym: "6-(A-Phenoxypropionamido)penicillanic acid potassium salt" RELATED [ChemIDplus:] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "A-Phenoxyethylpenicillinic acid potassium salt" RELATED [ChemIDplus:] synonym: "C17H19KN2O5S" RELATED FORMULA [ChEBI:] synonym: "C17H19N2O5S.K" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1/fC17H19N2O5S.K/h18H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ORMNNUPLFAPCFD-PRNWBYSUDN" RELATED InChIKey [ChEBI:] synonym: "Pheneticillin potassium" RELATED [KEGG DRUG:] synonym: "potassium 6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5405596 "Beilstein Registry Number" xref: KEGG DRUG:132-93-4 "CAS Registry Number" xref: KEGG DRUG:D01178 "KEGG DRUG" is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52428 ! phenethicillin(1-) [Term] id: CHEBI:31988 name: phenethyl acetate def: "An acetate ester that has formula C10H12O2." [] synonym: "2-phenethyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phenylethyl acetate" RELATED [KEGG COMPOUND:] synonym: "acetic acid beta-phenylethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid, 2-phenylethyl ester" RELATED [ChemIDplus:] synonym: "acetic acid, phenethyl ester" RELATED [ChemIDplus:] synonym: "benzylcarbinyl acetate" RELATED [ChemIDplus:] synonym: "beta-phenethyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenylethyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MDHYEMXUFSJLGV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Phenethyl acetate" EXACT [KEGG COMPOUND:] synonym: "phenethyl alcohol, acetate" RELATED [ChemIDplus:] xref: Beilstein:638179 "Beilstein Registry Number" xref: ChemIDplus:103-45-7 "CAS Registry Number" xref: KEGG COMPOUND:103-45-7 "CAS Registry Number" xref: KEGG COMPOUND:C12303 "KEGG COMPOUND" xref: NIST Chemistry WebBook:103-45-7 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:49000 ! 2-phenylethanol [Term] id: CHEBI:31991 name: phenol red def: "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney." [] synonym: "3,3-bis(p-hydroxyphenyl)-3H-2,1-benzoxathiole 1,1-dioxide" RELATED [ChEBI:] synonym: "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(3H-2,1-benzoxathiol-3-ylidene)bisphenol S,S-dioxide" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-alpha,alpha-bis(p-hydroxyphenyl)-o-toluenesulfonic acid gamma-sultone" RELATED [ChEBI:] synonym: "C19H14O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BELBBZDIHDAJOR-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Phenol red" EXACT [KEGG COMPOUND:] synonym: "Phenolsulfonphthalein" RELATED [KEGG COMPOUND:] synonym: "PSP" RELATED [ChemIDplus:] xref: Beilstein:326470 "Beilstein Registry Number" xref: ChemIDplus:143-74-8 "CAS Registry Number" xref: KEGG COMPOUND:143-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C12600 "KEGG COMPOUND" xref: KEGG DRUG:D01200 "KEGG DRUG" is_a: CHEBI:33853 ! phenols is_a: CHEBI:38087 ! 2,1-benzoxathiole is_a: CHEBI:38088 ! sultone is_a: CHEBI:38094 ! arenesulfonate ester relationship: has_role CHEBI:33295 ! diagnostic agent relationship: has_role CHEBI:50407 ! acid-base indicator relationship: has_role CHEBI:50412 ! two-colour indicator [Term] id: CHEBI:31997 name: N,N-dimethylethanolamine phosphate def: "The N,N-dimethyl derivative of ethanolamine phosphate." [] synonym: "2-(dimethylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dimethylaminoethyl phosphate" RELATED [ChemIDplus:] synonym: "C4H12NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "demanyl phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHVJAAEHMLMOI-ZDKSUBDRCR" RELATED InChIKey [ChEBI:] synonym: "phosphodimethylethanolamine" RELATED [UniProt:] synonym: "Phosphodimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "phosphoric acid, mono(2-(dimethylamino)ethyl) ester" RELATED [ChemIDplus:] xref: Beilstein:1766898 "Beilstein Registry Number" xref: ChemIDplus:6909-62-2 "CAS Registry Number" xref: KEGG COMPOUND:C13482 "KEGG COMPOUND" is_a: CHEBI:36711 ! phosphoethanolamine relationship: is_conjugate_acid_of CHEBI:58641 ! N,N-dimethylethanolamine phosphate(1-) [Term] id: CHEBI:31998 name: phytoceramide synonym: "C19H38NO4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "Ceramide II" RELATED [KEGG COMPOUND:] synonym: "N-Acyl-4-hydroxysphinganine" RELATED [KEGG COMPOUND:] synonym: "Phytoceramide" EXACT [KEGG COMPOUND:] synonym: "phytoceramides" RELATED [ChEBI:] xref: KEGG COMPOUND:C12145 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01030000 "LIPID MAPS instance" is_a: CHEBI:17761 ! ceramide relationship: has_functional_parent CHEBI:46961 ! phytosphingosine [Term] id: CHEBI:32 name: (+)-N-methylconiine synonym: "(+)-N-Methylconiine" EXACT [KEGG COMPOUND:] synonym: "(2S)-1-methyl-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H]1CCCCN1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUBHREGSQFAWDJ-VIFPVBQEBR" RELATED InChIKey [ChEBI:] synonym: "Methylconiine" RELATED [ChemIDplus:] xref: Beilstein:79936 "Beilstein Registry Number" xref: ChemIDplus:35305-13-6 "CAS Registry Number" xref: KEGG COMPOUND:35305-13-6 "CAS Registry Number" xref: KEGG COMPOUND:C10159 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:28322 ! (+)-coniine [Term] id: CHEBI:32003 name: pimobendan alt_id: CHEBI:131939 def: "A pyridazinone that has formula C19H18N4O2." [] synonym: "6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acardi" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C19H18N4O2" RELATED FORMULA [KEGG DRUG:] synonym: "COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C" RELATED SMILES [ChEBI:] synonym: "dl-Pimobendan" RELATED [ChemIDplus:] synonym: "InChI=1/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)/f/h20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLBJJMFZWDBELO-MMRXBHCZCB" RELATED InChIKey [ChEBI:] synonym: "pimobendan" RELATED INN [KEGG DRUG:] synonym: "pimobendane" RELATED INN [ChemIDplus:] synonym: "pimobendanum" RELATED INN [ChemIDplus:] xref: Beilstein:4207330 "Beilstein Registry Number" xref: ChemIDplus:74150-27-9 "CAS Registry Number" xref: KEGG DRUG:D01133 "KEGG DRUG" xref: Patent:DE2837161 "Patent" xref: Patent:US4361563 "Patent" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:26414 ! pyridazinone relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:50218 ! phosphodiesterase inhibitor [Term] id: CHEBI:320055 name: methyl beta-D-glucopyranoside alt_id: CHEBI:43887 def: "A beta-D-glucopyranoside having a methyl substituent at the anomeric position." [] synonym: "1-O-Methyl-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "beta-d-Methylglucopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "Beta-methyl-d-glucoside" RELATED [DrugBank:] synonym: "beta-Methylglucoside" RELATED [ChemIDplus:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-XUUWZHRGBP" RELATED InChIKey [ChEBI:] synonym: "methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl beta-d-glucoside" RELATED [DrugBank:] synonym: "Methyl hexopyranoside" RELATED [NIST Chemistry WebBook:] xref: Beilstein:81567 "Beilstein Registry Number" xref: ChemIDplus:709-50-2 "CAS Registry Number" xref: DrugBank:DB01642 "DrugBank" xref: Gmelin:408559 "Gmelin Registry Number" xref: NIST Chemistry WebBook:709-50-2 "CAS Registry Number" is_a: CHEBI:22798 ! beta-D-glucoside [Term] id: CHEBI:32006 name: piperazine phosphate is_a: CHEBI:37509 ! organoammonium phosphate is_a: CHEBI:46849 ! piperazinium salt [Term] id: CHEBI:320061 name: methyl alpha-D-glucopyranoside alt_id: CHEBI:42974 def: "An alpha-D-glucopyranoside having a methyl substituent at the anomeric position." [] synonym: "alpha-Methyl D-glucose ether" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Methyl-D-glucoside" RELATED [ChemIDplus:] synonym: "alpha-Methylglucoside" RELATED [ChemIDplus:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-ZFYZTMLRBX" RELATED InChIKey [ChEBI:] synonym: "methyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl alpha-D-glucoside" RELATED [ChemIDplus:] synonym: "Methyl hexopyranoside" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:97-30-3 "CAS Registry Number" xref: Gmelin:83829 "Gmelin Registry Number" xref: NIST Chemistry WebBook:97-30-3 "CAS Registry Number" xref: PDBeChem:GYP "PDBeChem" is_a: CHEBI:22390 ! alpha-D-glucoside [Term] id: CHEBI:32014 name: pirenzepine hydrochloride def: "A hydrochloride that has formula C19H23Cl2N5O2." [] synonym: "11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12" RELATED SMILES [ChEBI:] synonym: "C19H21N5O2.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H23Cl2N5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H/fC19H21N5O2.2Cl.2H/h21H;2*1h;;/q;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFNMBRCFFADNAO-BQZTXBNCCK" RELATED InChIKey [ChEBI:] xref: Beilstein:4732388 "Beilstein Registry Number" xref: DrugBank:DB00670 "DrugBank" xref: KEGG DRUG:D01297 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8247 ! pirenzepine [Term] id: CHEBI:32023 name: plaunotol alt_id: CHEBI:137657 def: "A diterpenoid that has formula C20H34O2." [] synonym: "(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-methylocta-2,6-diene-1,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol" RELATED [ChemIDplus:] synonym: "C20H34O2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(CO)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=SUWYPNNPLSRNPS-UNTSEYQFBD" RELATED InChIKey [ChEBI:] synonym: "Kelnac" RELATED [KEGG DRUG:] synonym: "Plaunotolum" RELATED [ChemIDplus:] xref: Beilstein:2217548 "Beilstein Registry Number" xref: ChemIDplus:64218-02-6 "CAS Registry Number" xref: KEGG DRUG:64218-02-6 "CAS Registry Number" xref: KEGG DRUG:D01803 "KEGG DRUG" xref: Patent:US4059641 "Patent" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:23849 ! diterpenoid [Term] id: CHEBI:32028 name: poly(vinyl acetate) def: "A polymer composed of repeating acetoxyethylene units." [] synonym: "(C4H6O2)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethenyl acetate homopolymer" RELATED [ChemIDplus:] synonym: "poly(1-acetoxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinyl acetate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(vinylacetate)" RELATED [ChemIDplus:] synonym: "Polyvinyl acetate" RELATED [KEGG COMPOUND:] synonym: "PVAc" RELATED [ChEBI:] synonym: "Vinyl acetate polymer" RELATED [ChemIDplus:] xref: Beilstein:8192148 "Beilstein Registry Number" xref: Beilstein:8757101 "Beilstein Registry Number" xref: ChemIDplus:9003-20-7 "CAS Registry Number" xref: KEGG COMPOUND:9003-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C12282 "KEGG COMPOUND" xref: NIST Chemistry WebBook:9003-20-7 "CAS Registry Number" is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:32029 name: potassium acetate def: "A potassium salt that has formula C2H3O2.K." [] synonym: "[K+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C2H3KO2" RELATED FORMULA [ChEBI:] synonym: "C2H3O2.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/fC2H3O2.K/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SCVFZCLFOSHCOH-HBHBUQHHCE" RELATED InChIKey [ChEBI:] synonym: "Kaliumazetat" RELATED [ChEBI:] synonym: "Potassium acetate" EXACT [KEGG COMPOUND:] synonym: "potassium acetate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:127-08-2 "CAS Registry Number" xref: KEGG COMPOUND:127-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C12554 "KEGG COMPOUND" xref: NIST Chemistry WebBook:127-08-2 "CAS Registry Number" is_a: CHEBI:26218 ! potassium salt [Term] id: CHEBI:32030 name: potassium bromide def: "A metal bromide salt with a K(+) counterion." [] synonym: "[K+].[Br-]" RELATED SMILES [ChEBI:] synonym: "Br.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "BrK" RELATED FORMULA [ChEBI:] synonym: "InChI=1/BrH.K/h1H;/q;+1/p-1/fBr.K/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=IOLCXVTUBQKXJR-RDJZLEBZCI" RELATED InChIKey [ChEBI:] synonym: "Kaliumbromid" RELATED [ChEBI:] synonym: "KBr" RELATED [IUPAC:] synonym: "Potassium bromide" EXACT [KEGG COMPOUND:] synonym: "potassium bromide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7758-02-3 "CAS Registry Number" xref: KEGG COMPOUND:7758-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C13198 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7758-02-3 "CAS Registry Number" is_a: CHEBI:26218 ! potassium salt [Term] id: CHEBI:32033 name: potassium 4-hydroxy-3-methoxybenzenesulfonate is_a: CHEBI:22713 ! arenesulfonate [Term] id: CHEBI:32035 name: potassium hydroxide def: "An alkali metal hydroxide that has formula HKO." [] synonym: "[OH-].[K+]" RELATED SMILES [ChEBI:] synonym: "Aetzkali" RELATED [ChEBI:] synonym: "caustic potash" RELATED [NIST Chemistry WebBook:] synonym: "HKO" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxyde de potassium" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/K.H2O/h;1H2/q+1;/p-1/fK.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWYUFKZDYYNOTN-GDVMLVAHCS" RELATED InChIKey [ChEBI:] synonym: "Kaliumhydroxid" RELATED [NIST Chemistry WebBook:] synonym: "KOH" RELATED [IUPAC:] synonym: "potash lye" RELATED [ChemIDplus:] synonym: "potasse caustique" RELATED [NIST Chemistry WebBook:] synonym: "Potassium hydroxide" EXACT [KEGG COMPOUND:] synonym: "potassium hydroxide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1310-58-3 "CAS Registry Number" xref: Gmelin:100448 "Gmelin Registry Number" xref: KEGG COMPOUND:1310-58-3 "CAS Registry Number" xref: KEGG COMPOUND:C12568 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1310-58-3 "CAS Registry Number" is_a: CHEBI:33978 ! alkali metal hydroxide [Term] id: CHEBI:32036 name: potassium sulfate def: "A potassium salt that has formula K2O4S." [] synonym: "[K+].[K+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "dipotassium sulfate" RELATED [ChemIDplus:] synonym: "InChI=1/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2K.O4S/q2m;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTYBMLCTZGSZBG-MVFOFPIZCL" RELATED InChIKey [ChEBI:] synonym: "K2O4S" RELATED FORMULA [ChEBI:] synonym: "K2SO4" RELATED [IUPAC:] synonym: "Kaliumsulfat" RELATED [ChEBI:] synonym: "O4S.2K" RELATED FORMULA [KEGG COMPOUND:] synonym: "Potassium sulfate" EXACT [KEGG COMPOUND:] synonym: "potassium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium sulphate" RELATED [ChEBI:] xref: ChemIDplus:7778-80-5 "CAS Registry Number" xref: KEGG COMPOUND:7778-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C13192 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7778-80-5 "CAS Registry Number" is_a: CHEBI:26218 ! potassium salt [Term] id: CHEBI:32038 name: pralidoxime iodide alt_id: CHEBI:114005 def: "A pyridinium salt that has formula C7H9N2O.I." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "C7H9IN2O" RELATED FORMULA [ChEBI:] synonym: "C7H9N2O.I" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H/fC7H9N2O.I/h10H;1h/q+1;-1/b8-6+;" RELATED InChI [ChEBI:] synonym: "InChIKey=QNBVYCDYFJUNLO-RKNYRSKPDM" RELATED InChIKey [ChEBI:] xref: Beilstein:3730697 "Beilstein Registry Number" xref: KEGG DRUG:94-63-3 "CAS Registry Number" xref: KEGG DRUG:D01572 "KEGG DRUG" is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:8354 ! pralidoxime relationship: has_role CHEBI:38323 ! cholinergic drug relationship: has_role CHEBI:50241 ! cholinesterase reactivator [Term] id: CHEBI:32041 name: pratosartan def: "A biphenylyltetrazole that has formula C25H26N6O." [] synonym: "2-propyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5,6,7,8-tetrahydrocycloheptaimidazol-4(3H)-one" RELATED [ChemIDplus:] synonym: "2-propyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H26N6O" RELATED FORMULA [KEGG DRUG:] synonym: "CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCTFTBCZZUBAKN-LELJVTLKCB" RELATED InChIKey [ChEBI:] synonym: "KD 3-671" RELATED [KEGG DRUG:] synonym: "pratosartan" RELATED INN [ChemIDplus:] xref: Beilstein:8171170 "Beilstein Registry Number" xref: ChemIDplus:153804-05-8 "CAS Registry Number" xref: KEGG DRUG:D01922 "KEGG DRUG" is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:3205 name: buclizine def: "A N-alkylpiperazine that has formula C28H33ClN2." [] synonym: "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-tert-Butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine" RELATED [ChemIDplus:] synonym: "buclizina" RELATED INN [WHO MedNet:] synonym: "buclizine" RELATED INN [ChemIDplus:] synonym: "Buclizine" EXACT [KEGG COMPOUND:] synonym: "buclizine" RELATED INN [WHO MedNet:] synonym: "buclizinum" RELATED INN [WHO MedNet:] synonym: "C28H33ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYGZHXDRJNJEP-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:349567 "Beilstein Registry Number" xref: ChemIDplus:82-95-1 "CAS Registry Number" xref: DrugBank:DB00354 "DrugBank" xref: KEGG COMPOUND:C07777 "KEGG COMPOUND" xref: KEGG DRUG:D07547 "KEGG DRUG" xref: Patent:US2709169 "Patent" is_a: CHEBI:46845 ! N-alkylpiperazine relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:32060 name: propagermanium def: "An organogermanium compound that has formula C6H10Ge2O7." [] synonym: "2-carboxyethylgermasesquioxane" RELATED [ChemIDplus:] synonym: "3,3'-(1,3-dioxo-1,3-digermoxanediyl)dipropionic acid" RELATED [ChemIDplus:] synonym: "3,3'-(1,3-dioxodigermoxane-1,3-diyl)dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10Ge2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "carboxyethylgermanium sesquioxide" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEABSBMNTNXEJM-FLKJISBTCY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Propagermanium" EXACT [KEGG COMPOUND:] synonym: "Proxigermanium" RELATED [KEGG COMPOUND:] xref: ChemIDplus:12758-40-6 "CAS Registry Number" xref: ChemIDplus:4141883 "Beilstein Registry Number" xref: KEGG COMPOUND:12758-40-6 "CAS Registry Number" xref: KEGG COMPOUND:C13086 "KEGG COMPOUND" is_a: CHEBI:37169 ! organogermanium compound [Term] id: CHEBI:32062 name: propicillin potassium def: "An organic potassium salt that has formula C18H21N2O5S.K." [] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Brocillin" RELATED [KEGG COMPOUND:] synonym: "C18H21KN2O5S" RELATED FORMULA [ChEBI:] synonym: "C18H21N2O5S.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1/fC18H21N2O5S.K/h19H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ULBKMFLWMIGVOJ-PVKMOOIUDS" RELATED InChIKey [ChEBI:] synonym: "potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "potassium 6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Propicillin potassium" EXACT [KEGG COMPOUND:] xref: Beilstein:5403812 "Beilstein Registry Number" xref: KEGG COMPOUND:1245-44-9 "CAS Registry Number" xref: KEGG COMPOUND:C13110 "KEGG COMPOUND" is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52435 ! propicillin(1-) [Term] id: CHEBI:3207 name: budesonide alt_id: CHEBI:413314 def: "A corticosteroid hormone that has formula C25H34O6." [] synonym: "(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "11beta,21-dihydroxy-16alpha,17alpha-(butane-1,1-diyldioxy)pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H]5OC(CCC)O[C@@]45C(=O)CO" RELATED SMILES [ChEBI:] synonym: "budesonide" RELATED INN [KEGG DRUG:] synonym: "C25H34O6" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOVIALXJUBGFJZ-KWVAZRHABJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:51333-22-3 "CAS Registry Number" xref: DrugBank:DB01222 "DrugBank" xref: KEGG DRUG:51333-22-3 "CAS Registry Number" xref: KEGG DRUG:D00246 "KEGG DRUG" xref: Patent:DE2323215 "Patent" xref: Patent:US3929768 "Patent" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36699 ! corticosteroid hormone is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:32076 name: zinc pyrithione def: "A zinc coordination entity that has formula C10H8N2O2S2Zn." [] synonym: "(T-4)-bis(1-hydroxy-2(1H)-pyridinethionato-O,S)zinc" RELATED [ChEBI:] synonym: "bis(1-hydroxy-2(1H)-pyridinethionato)zinc" RELATED [ChemIDplus:] synonym: "bis(2-pyridinethiol-1-oxide)zinc" RELATED [ChemIDplus:] synonym: "bis(2-pyridylthio)zinc 1,1'-dioxide" RELATED [ChemIDplus:] synonym: "bis[pyridine-2-thiolato-kappaS 1(oxide-kappaO)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8N2O2S2Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2/f2C5H4NOS.Zn/h2*8h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OTPSWLRZXRHDNX-CKIPPWNTCA" RELATED InChIKey [ChEBI:] synonym: "Pyrithion-Zink" RELATED [ChEBI:] synonym: "Pyrithione zinc" RELATED [KEGG COMPOUND:] synonym: "S1C2=CC=CC=N2=[O][Zn]11SC2=CC=CC=N2=[O]1" RELATED SMILES [ChEBI:] synonym: "zinc pyridinethione" RELATED [ChemIDplus:] synonym: "Zinc pyrithione" EXACT [KEGG COMPOUND:] xref: ChemIDplus:13463-41-7 "CAS Registry Number" xref: Gmelin:470197 "Gmelin Registry Number" xref: KEGG COMPOUND:13463-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C13427 "KEGG COMPOUND" xref: KEGG DRUG:D01938 "KEGG DRUG" is_a: CHEBI:36566 ! zinc coordination entity [Term] id: CHEBI:32095 name: retinyl acetate alt_id: CHEBI:545916 def: "An acetate ester that has formula C22H32O2." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Retinol acetate" RELATED [ChemIDplus:] synonym: "all-trans-Retinyl acetate" RELATED [ChemIDplus:] synonym: "all-trans-Vitamin A acetate" RELATED [ChemIDplus:] synonym: "C22H32O2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=QGNJRVVDBSJHIZ-QHLGVNSIBE" RELATED InChIKey [ChEBI:] synonym: "O(15)-acetylretinol" RELATED [ChEBI:] synonym: "Retinol acetate" RELATED [KEGG DRUG:] synonym: "Vitamin A alcohol acetate" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1915439 "Beilstein Registry Number" xref: ChemIDplus:127-47-9 "CAS Registry Number" xref: KEGG DRUG:D01621 "KEGG DRUG" xref: LIPID MAPS:LMPR01090012 "LIPID MAPS instance" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:17336 ! all-trans-retinol [Term] id: CHEBI:32098 name: riboflavin sodium phosphate is_a: CHEBI:26554 ! ribitol phosphate relationship: has_functional_parent CHEBI:17015 ! riboflavin [Term] id: CHEBI:3210 name: bufotenin alt_id: CHEBI:109989 def: "A tryptamine alkaloid that has formula C12H16N2O." [] synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[2-(dimethylamino)ethyl]-5-indolol" RELATED [NIST Chemistry WebBook:] synonym: "3-[2-(dimethylamino)ethyl]indol-5-ol" RELATED [NIST Chemistry WebBook:] synonym: "3-[beta-(dimethylamino)ethyl]-5-hydroxyindole" RELATED [NIST Chemistry WebBook:] synonym: "5-hydroxy-N,N-dimethyltryptamine" RELATED [ChemIDplus:] synonym: "Bufotenin" EXACT [KEGG COMPOUND:] synonym: "Bufotenine" RELATED [KEGG COMPOUND:] synonym: "C12H16N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "DM5-HT" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VTTONGPRPXSUTJ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethylserotonin" RELATED [ChemIDplus:] xref: Beilstein:160628 "Beilstein Registry Number" xref: ChemIDplus:487-93-4 "CAS Registry Number" xref: KEGG COMPOUND:487-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C08299 "KEGG COMPOUND" xref: NIST Chemistry WebBook:487-93-4 "CAS Registry Number" is_a: CHEBI:48274 ! tryptamine alkaloid relationship: has_functional_parent CHEBI:28969 ! N,N-dimethyltryptamine relationship: has_role CHEBI:35499 ! hallucinogen [Term] id: CHEBI:32101 name: risarestat is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:32108 name: rubidium hydroxide def: "A rubidium molecular entity that has formula HORb." [] synonym: "[OH-].[Rb+]" RELATED SMILES [ChEBI:] synonym: "EINECS 215-186-0" RELATED [KEGG COMPOUND:] synonym: "HORb" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/H2O.Rb/h1H2;/q;+1/p-1/fHO.Rb/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CPRMKOQKXYSDML-RMGIKTGQCY" RELATED InChIKey [ChEBI:] synonym: "RbOH" RELATED [IUPAC:] synonym: "Rubidium hydroxide" EXACT [KEGG COMPOUND:] synonym: "rubidium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium monohydroxide" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1310-82-3 "CAS Registry Number" xref: Gmelin:100502 "Gmelin Registry Number" xref: KEGG COMPOUND:1310-82-3 "CAS Registry Number" xref: KEGG COMPOUND:C13515 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1310-82-3 "CAS Registry Number" is_a: CHEBI:33978 ! alkali metal hydroxide is_a: CHEBI:37126 ! rubidium molecular entity [Term] id: CHEBI:32109 name: (Z)-roxithromycin def: "A minor geometrical isomer of roxithromycin." [] synonym: "(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H76N2O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N\\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXZBMPWDPOLZGW-HEWSMUCTBF" RELATED InChIKey [ChEBI:] synonym: "Roxithromycin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C13173 "KEGG COMPOUND" xref: KEGG DRUG:D01710 "KEGG DRUG" is_a: CHEBI:48844 ! roxithromycin [Term] id: CHEBI:32110 name: (S)-hydroprene def: "A hydroprene that has formula C17H30O2." [] synonym: "(7S)-hydroprene" RELATED [ChemIDplus:] synonym: "C17H30O2" RELATED FORMULA [KEGG DRUG:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl (2E,4E,7S)-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "hydroprene (S)-form" RELATED [ChemIDplus:] synonym: "InChI=1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYQGBXGJFWXIPP-OJROSNHMBW" RELATED InChIKey [ChEBI:] xref: Beilstein:5255711 "Beilstein Registry Number" xref: ChemIDplus:65733-18-8 "CAS Registry Number" xref: KEGG DRUG:D01814 "KEGG DRUG" is_a: CHEBI:39234 ! hydroprene relationship: is_enantiomer_of CHEBI:39235 ! (R)-hydroprene [Term] id: CHEBI:32111 name: saccharin def: "A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position." [] synonym: "1,1-Dioxo-1,2-benzisothiazol-3(2H)-one" RELATED [NIST Chemistry WebBook:] synonym: "1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "1,2-benzisothiazol-3(2H)-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Benzisothiazol-3(2H)-one 1,1-dioxide" RELATED [ChemIDplus:] synonym: "1,2-Benzisothiazolin-3-one 1,1-dioxide" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dihydro-2-ketobenzisosulfonazole" RELATED [ChemIDplus:] synonym: "1,2-Dihydro-2-ketobenzisosulphonazole" RELATED [ChemIDplus:] synonym: "2,3-Dihydro-3-oxobenzisosulfonazole" RELATED [ChemIDplus:] synonym: "2,3-Dihydro-3-oxobenzisosulphonazole" RELATED [ChemIDplus:] synonym: "3-Hydroxybenzisothiazole-S,S-dioxide" RELATED [ChemIDplus:] synonym: "Anhydro-o-sulfaminebenzoic acid" RELATED [ChemIDplus:] synonym: "Benzo-2-sulphimide" RELATED [ChemIDplus:] synonym: "Benzoic acid sulfimide" RELATED [ChemIDplus:] synonym: "Benzoic sulfimide" RELATED [ChemIDplus:] synonym: "Benzoic sulphimide" RELATED [ChemIDplus:] synonym: "Benzosulfimide" RELATED [ChemIDplus:] synonym: "Benzosulphimide" RELATED [ChemIDplus:] synonym: "Benzoylsulfonic Imide" RELATED [ChemIDplus:] synonym: "C7H5NO3S" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVHZOJJKTDOEJC-FZOZFQFYCW" RELATED InChIKey [ChEBI:] synonym: "o-Benzoic sulfimide" RELATED [ChemIDplus:] synonym: "o-Benzosulfimide" RELATED [ChemIDplus:] synonym: "o-Sulfobenzimide" RELATED [ChemIDplus:] synonym: "o-Sulfobenzoic acid imide" RELATED [ChemIDplus:] synonym: "O=C1NS(=O)(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "Saccharimide" RELATED [ChemIDplus:] synonym: "Saccharin" EXACT [KEGG DRUG:] synonym: "Saccharine" RELATED [ChemIDplus:] xref: Beilstein:6888 "Beilstein Registry Number" xref: ChemIDplus:81-07-2 "CAS Registry Number" xref: Gmelin:4203 "Gmelin Registry Number" xref: KEGG DRUG:81-07-2 "CAS Registry Number" xref: KEGG DRUG:D01085 "KEGG DRUG" xref: NIST Chemistry WebBook:81-07-2 "CAS Registry Number" is_a: CHEBI:55505 ! 1,2-benzisothiazole relationship: has_role CHEBI:50505 ! sweetening agent [Term] id: CHEBI:32114 name: salicylamide alt_id: CHEBI:135358 def: "Amide of salicylic acid." [] synonym: "2-Carbamoylphenol" RELATED [ChemIDplus:] synonym: "2-Carboxamidophenol" RELATED [ChemIDplus:] synonym: "2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybenzamide" RELATED [ChemIDplus:] synonym: "C7H7NO2" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)/f/h8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SKZKKFZAGNVIMN-FSHFIPFOCM" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "o-Hydroxybenzamide" RELATED [ChemIDplus:] synonym: "OHB" RELATED [NIST Chemistry WebBook:] synonym: "salicilamida" RELATED INN [ChemIDplus:] synonym: "salicylamide" RELATED INN [KEGG DRUG:] synonym: "salicylamidum" RELATED INN [ChemIDplus:] synonym: "Salicylic Acid amide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:742439 "Beilstein Registry Number" xref: ChemIDplus:65-45-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:142521 "Gmelin Registry Number" xref: KEGG DRUG:D01811 "KEGG DRUG" xref: NIST Chemistry WebBook:65-45-2 "CAS Registry Number" is_a: CHEBI:53443 ! salicylamides relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35842 ! antirheumatic drug [Term] id: CHEBI:32115 name: salvianin def: "An anthocyanin cation that has formula C42H41O24." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H41O24" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1/fC42H41O24/h43-47,49H/q+1/b8-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=PJBHNEIXNNZROX-GMRPQFNUDD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside)" RELATED [ChEBI:] synonym: "Salvianin" EXACT [KEGG COMPOUND:] xref: Beilstein:4647313 "Beilstein Registry Number" xref: KEGG COMPOUND:C12647 "KEGG COMPOUND" is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:25863 ! pelargonidin [Term] id: CHEBI:32120 name: sapropterin dihydrochloride def: "The dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency." [] synonym: "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-tetrahydrobiopterin dihydrochloride" RELATED [ChEBI:] synonym: "(6R)-tetrahydrobiopterin hydrochloride" RELATED [ChemIDplus:] synonym: "C9H17Cl2N5O3" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1/f/h11,14H,10H2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=RKSUYBCOVNCALL-NYSSAJKYDO" RELATED InChIKey [ChEBI:] synonym: "sapropterin 2HCl" RELATED [ChEBI:] synonym: "sapropterin dihydrochloride" EXACT [KEGG DRUG:] synonym: "sapropterin hydrochloride" RELATED [KEGG DRUG:] xref: Beilstein:4613446 "Beilstein Registry Number" xref: ChemIDplus:69056-38-8 "CAS Registry Number" xref: KEGG DRUG:69056-38-8 "CAS Registry Number" xref: KEGG DRUG:D01798 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:59560 ! sapropterin relationship: has_role CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:32129 name: diamminesilver(1+) fluoride def: "A fluoride salt that has formula Ag.F.2H3N." [] synonym: "[Ag(NH3)2]F" RELATED [IUPAC:] synonym: "[F-].[H][N]([H])([H])[Ag+][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "Ag.F.2H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "AgFH6N2" RELATED FORMULA [ChEBI:] synonym: "diammine silver fluoride" RELATED [ChemIDplus:] synonym: "diamminefluorosilver" RELATED [ChemIDplus:] synonym: "diamminesilver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminesilver(I) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1/fAg.F.2H3N/h;1h;;/qm;-1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FJKGRAZQBBWYLG-KQJGFXRPCJ" RELATED InChIKey [ChEBI:] synonym: "Silver diammine fluoride" RELATED [KEGG COMPOUND:] xref: ChemIDplus:34445-07-3 "CAS Registry Number" xref: KEGG COMPOUND:34445-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C12951 "KEGG COMPOUND" is_a: CHEBI:24060 ! fluoride salt relationship: has_part CHEBI:33049 ! diamminesilver(1+) [Term] id: CHEBI:3213 name: bumetanide alt_id: CHEBI:239281 def: "4-Phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease." [] synonym: "3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid" RELATED [ChemIDplus:] synonym: "3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid" RELATED [DrugBank:] synonym: "3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid" RELATED [ChEMBL:] synonym: "3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid" RELATED [ChEMBL:] synonym: "bumetanida" RELATED INN [ChemIDplus:] synonym: "bumetanide" RELATED INN [ChemIDplus:] synonym: "bumetanidum" RELATED INN [ChemIDplus:] synonym: "C17H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)/f/h20H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAEIEVLCKWDQJH-VFSNKAIFCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2185351 "Beilstein Registry Number" xref: ChEMBL:18374572 "PubMed citation" xref: ChEMBL:3989818 "PubMed citation" xref: ChemIDplus:28395-03-1 "CAS Registry Number" xref: DrugBank:DB00887 "DrugBank" xref: KEGG DRUG:28395-03-1 "CAS Registry Number" xref: KEGG DRUG:D00247 "KEGG DRUG" xref: Patent:DE1964503 "Patent" xref: Patent:DE1964504 "Patent" xref: Patent:US3806534 "Patent" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33709 ! amino acid is_a: CHEBI:35358 ! sulfonamide relationship: has_role CHEBI:35498 ! diuretic [Term] id: CHEBI:32130 name: silver(1+) nitrate alt_id: CHEBI:394933 def: "An inorganic nitrate salt that has formula AgNO3." [] synonym: "[Ag+].[O-]N(=O)=O" RELATED SMILES [ChEBI:] synonym: "AgNO3" RELATED [IUPAC:] synonym: "AgNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Ag.NO3/c;2-1(3)4/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQGYOTSLMSWVJD-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "nitric acid silver(I) salt" RELATED [ChemIDplus:] synonym: "silver mononitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "silver nitrate" RELATED [ChemIDplus:] synonym: "silver(1+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) nitrate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7761-88-8 "CAS Registry Number" xref: Gmelin:23909 "Gmelin Registry Number" is_a: CHEBI:33968 ! silver salt is_a: CHEBI:51084 ! inorganic nitrate salt [Term] id: CHEBI:32132 name: dexamethasone sodium m-sulfobenzoate def: "A sulfonatobenzoate that has formula C29H32FO9S.Na." [] synonym: "[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(c3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "C29H32FNaO9S" RELATED FORMULA [ChEBI:] synonym: "C29H32FO9S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "Dexamethasone sodium-m-sulfobenzoate" RELATED [ChemIDplus:] synonym: "Dexamethasone-21-sulphobenzoate sodium" RELATED [ChemIDplus:] synonym: "Dexamethazone metasulfobenzoate sodium" RELATED [KEGG DRUG:] synonym: "Dexapos" RELATED [KEGG DRUG:] synonym: "InChI=1/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1/fC29H32FO9S.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=RPBJOYICBFNIMN-FANCIAPMDP" RELATED InChIKey [ChEBI:] synonym: "Santeson" RELATED [KEGG DRUG:] synonym: "sodium 3-[(9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yloxy)carbonyl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:3936-02-5 "CAS Registry Number" xref: KEGG DRUG:3936-02-5 "CAS Registry Number" xref: KEGG DRUG:D01510 "KEGG DRUG" is_a: CHEBI:36086 ! sulfonatobenzoate relationship: has_functional_parent CHEBI:41879 ! dexamethasone [Term] id: CHEBI:32137 name: sodium 3-ethyl-7-isopropylazulene-1-sulfonate is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:38096 ! azulenes [Term] id: CHEBI:32138 name: sodium acetate trihydrate def: "A hydrate that has formula C2H3O2.Na.3H2O." [] synonym: "[Na+].[H]O[H].[H]O[H].[H]O[H].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C2H3O2.Na.3H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C2H9NaO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1/fC2H3O2.Na.3H2O/q-1;m;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=AYRVGWHSXIMRAB-SFKTUUJZCF" RELATED InChIKey [ChEBI:] synonym: "Sodium acetate trihydrate" EXACT [KEGG COMPOUND:] synonym: "sodium acetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:6131-90-4 "CAS Registry Number" xref: KEGG COMPOUND:6131-90-4 "CAS Registry Number" xref: KEGG COMPOUND:C13247 "KEGG COMPOUND" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:32954 ! sodium acetate [Term] id: CHEBI:32139 name: sodium hydrogencarbonate alt_id: CHEBI:404381 def: "An organic sodium salt that has formula CHO3.Na." [] synonym: "[Na+].OC([O-])=O" RELATED SMILES [ChEBI:] synonym: "baking soda" RELATED [ChemIDplus:] synonym: "bicarbonate of soda" RELATED [ChemIDplus:] synonym: "carbonic acid monosodium salt" RELATED [ChemIDplus:] synonym: "CHNaO3" RELATED FORMULA [ChEBI:] synonym: "CHO3.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1/fCHO3.Na/h2H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=UIIMBOGNXHQVGW-PAJBJYNQCH" RELATED InChIKey [ChEBI:] synonym: "NaHCO3" RELATED [IUPAC:] synonym: "Natriumhydrogenkarbonat" RELATED [ChemIDplus:] synonym: "sodium acid carbonate" RELATED [ChemIDplus:] synonym: "Sodium bicarbonate" RELATED [KEGG COMPOUND:] synonym: "sodium hydrogen carbonate" RELATED [ChemIDplus:] synonym: "sodium hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:144-55-8 "CAS Registry Number" xref: KEGG COMPOUND:144-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C12603 "KEGG COMPOUND" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:17544 ! hydrogencarbonate [Term] id: CHEBI:32142 name: sodium citrate dihydrate def: "The dihydrate of trisodium citrate." [] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid trisodium salt dihydrate" RELATED [ChemIDplus:] synonym: "C6H5O7.3Na.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C6H9Na3O9" RELATED FORMULA [ChEBI:] synonym: "Citronensaeure,Trinatrium-Salz-Dihydrat" RELATED [ChEBI:] synonym: "InChI=1/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3/fC6H5O7.3Na.2H2O/q-3;3m;;" RELATED InChI [ChEBI:] synonym: "InChIKey=NLJMYIDDQXHKNR-PMVDGAERCS" RELATED InChIKey [ChEBI:] synonym: "O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Sodium citrate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Sodium citrate hydrate" RELATED [ChEBI:] synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3920956 "Beilstein Registry Number" xref: ChemIDplus:6132-04-3 "CAS Registry Number" xref: KEGG DRUG:D01781 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:53258 ! sodium citrate relationship: has_role CHEBI:50249 ! anticoagulant [Term] id: CHEBI:32143 name: equilin sodium sulfate is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:42309 ! equilin [Term] id: CHEBI:32145 name: sodium hydroxide def: "An alkali metal hydroxide that has formula HNaO." [] synonym: "[OH-].[Na+]" RELATED SMILES [ChEBI:] synonym: "Aetznatron" RELATED [ChEBI:] synonym: "caustic soda" RELATED [NIST Chemistry WebBook:] synonym: "HNaO" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxyde de sodium" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Na.H2O/h;1H2/q+1;/p-1/fNa.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMHJVSKTPXQMS-ZSNKPHOLCD" RELATED InChIKey [ChEBI:] synonym: "NaOH" RELATED [IUPAC:] synonym: "Natriumhydroxid" RELATED [NIST Chemistry WebBook:] synonym: "soda lye" RELATED [NIST Chemistry WebBook:] synonym: "sodium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "sodium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium hydroxide" EXACT [KEGG COMPOUND:] synonym: "soude caustique" RELATED [ChEBI:] xref: ChemIDplus:1310-73-2 "CAS Registry Number" xref: Gmelin:68430 "Gmelin Registry Number" xref: KEGG COMPOUND:1310-73-2 "CAS Registry Number" xref: KEGG COMPOUND:C12569 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1310-73-2 "CAS Registry Number" is_a: CHEBI:33978 ! alkali metal hydroxide [Term] id: CHEBI:32147 name: sodium picosulfate is_a: CHEBI:26421 ! pyridines is_a: CHEBI:37919 ! aryl sulfate [Term] id: CHEBI:32148 name: prasterone sodium sulfate is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:28689 ! 3beta-hydroxyandrost-5-en-17-one [Term] id: CHEBI:32149 name: sodium sulfate alt_id: CHEBI:494539 def: "An inorganic sodium salt that has formula O4S.2Na." [] synonym: "[Na+].[Na+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "disodium sulfate" RELATED [NIST Chemistry WebBook:] synonym: "disodium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2Na.O4S/q2m;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMZURENOXWZQFD-TWTSEUFECI" RELATED InChIKey [ChEBI:] synonym: "Na2O4S" RELATED FORMULA [ChEBI:] synonym: "Na2SO4" RELATED [IUPAC:] synonym: "Natriumsulfat" RELATED [NIST Chemistry WebBook:] synonym: "O4S.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "salt cake" RELATED [NIST Chemistry WebBook:] synonym: "sodium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium sulfate" EXACT [KEGG COMPOUND:] synonym: "sodium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "sodium sulphate" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7757-82-6 "CAS Registry Number" xref: KEGG COMPOUND:7757-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C13199 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7757-82-6 "CAS Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt [Term] id: CHEBI:3215 name: bupivacaine alt_id: CHEBI:250882 alt_id: CHEBI:415122 def: "A piperidinecarboxamide-based local amide anaesthetic (amide caine) in which N-buthylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond." [] synonym: "(+-)-Bupivacaine" RELATED [ChemIDplus:] synonym: "1-Butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "bupivacaina" RELATED INN [ChemIDplus:] synonym: "Bupivacaine" EXACT [KEGG COMPOUND:] synonym: "bupivacainum" RELATED INN [ChemIDplus:] synonym: "Carbostesin" RELATED [NIST Chemistry WebBook:] synonym: "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "dl-1-Butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "DL-Bupivacaine" RELATED [ChemIDplus:] synonym: "InChI=1/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEBVLXFERQHONN-LILDFLRNCK" RELATED InChIKey [ChEBI:] synonym: "Marcaine" RELATED [KEGG COMPOUND:] xref: ChemIDplus:38396-39-3 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: DrugBank:DB00297 "DrugBank" xref: KEGG COMPOUND:2180-92-9 "CAS Registry Number" xref: KEGG COMPOUND:38396-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C07529 "KEGG COMPOUND" xref: KEGG DRUG:D07552 "KEGG DRUG" xref: NIST Chemistry WebBook:2180-92-9 "CAS Registry Number" is_a: CHEBI:48592 ! piperidinecarboxamide relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:32150 name: sodium thiosulfate pentahydrate def: "A hydrate that has formula O3S2.2Na.5H2O." [] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "disodium thiosulfate pentahydrate" RELATED [ChemIDplus:] synonym: "H10Na2O8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2/f2Na.O3S2.5H2O/q2m;-2;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=PODWXQQNRWNDGD-ODKXVGAKCK" RELATED InChIKey [ChEBI:] synonym: "Na2S2O3.5H2O" RELATED [IUPAC:] synonym: "O3S2.2Na.5H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "sodium sulfurothioate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium thiosulfate" RELATED [KEGG COMPOUND:] synonym: "sodium thiosulfate pentahydrate" EXACT [ChemIDplus:] synonym: "thiosulfuric acid, disodium salt, pentahydrate" RELATED [ChemIDplus:] xref: ChemIDplus:10102-17-7 "CAS Registry Number" xref: KEGG COMPOUND:10102-17-7 "CAS Registry Number" xref: KEGG COMPOUND:C12488 "KEGG COMPOUND" is_a: CHEBI:35505 ! hydrate [Term] id: CHEBI:32154 name: stearyl alcohol alt_id: CHEBI:133153 synonym: "1-hydroxyoctadecane" RELATED [ChemIDplus:] synonym: "1-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "C18H38O" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GLDOVTGHNKAZLK-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "n-1-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-octadecyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "octadecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecanol" RELATED [ChemIDplus:] synonym: "stearyl alcohol" EXACT [ChemIDplus:] synonym: "Stearylalkohol" RELATED [ChEBI:] xref: ChemIDplus:112-92-5 "CAS Registry Number" xref: ChemIDplus:1362907 "Beilstein Registry Number" xref: KEGG DRUG:D01924 "KEGG DRUG" xref: NIST Chemistry WebBook:112-92-5 "CAS Registry Number" relationship: has_parent_hydride CHEBI:32926 ! octadecane [Term] id: CHEBI:32158 name: streptomycin sulfate is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:17076 ! streptomycin [Term] id: CHEBI:3216 name: buprenorphine alt_id: CHEBI:143179 alt_id: CHEBI:166254 alt_id: CHEBI:327411 alt_id: CHEBI:380257 alt_id: CHEBI:392860 alt_id: CHEBI:453763 alt_id: CHEBI:489640 alt_id: CHEBI:526777 alt_id: CHEBI:546784 alt_id: CHEBI:554138 alt_id: CHEBI:572740 alt_id: CHEBI:656608 def: "7,8-Dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It is a more potent and longer lasting analgesic than morphine." [] synonym: "(-)-buprenorphine" RELATED [ChEBI:] synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol" RELATED [ChemIDplus:] synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol" RELATED [ChemIDplus:] synonym: "2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol" RELATED [ChEMBL:] synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine" RELATED [ChemIDplus:] synonym: "[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "buprenorfina" RELATED INN [ChemIDplus:] synonym: "buprenorphine" RELATED INN [ChemIDplus:] synonym: "Buprenorphine" EXACT [KEGG COMPOUND:] synonym: "buprenorphinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMRJXGBAOAMLHD-IHFGGWKQBA" RELATED InChIKey [ChEBI:] xref: Beilstein:6182863 "Beilstein Registry Number" xref: ChEMBL:10649968 "PubMed citation" xref: ChEMBL:16650985 "PubMed citation" xref: ChEMBL:17887741 "PubMed citation" xref: ChemIDplus:52485-79-7 "CAS Registry Number" xref: DrugBank:DB00921 "DrugBank" xref: KEGG COMPOUND:52485-79-7 "CAS Registry Number" xref: KEGG COMPOUND:C08007 "KEGG COMPOUND" xref: KEGG DRUG:D07132 "KEGG DRUG" xref: Patent:GB1136214 "Patent" xref: Patent:US3433791 "Patent" is_a: CHEBI:25418 ! morphinane alkaloid relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:59282 ! kappa-opioid receptor agonist relationship: has_role CHEBI:59283 ! delta-opioid antagonist [Term] id: CHEBI:32160 name: sulbenicillin disodium def: "An organic sodium salt that has formula C16H16N2Na2O7S2." [] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "alpha-Sulfobenzylpenicillin disodium" RELATED [ChemIDplus:] synonym: "C16H16N2Na2O7S2" RELATED FORMULA [ChEBI:] synonym: "C16H16N2O7S2.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "disodium 6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Disodium sulbenicillin" RELATED [ChemIDplus:] synonym: "Disodium sulfobenzylpenicillin" RELATED [ChemIDplus:] synonym: "InChI=1/C16H18N2O7S2.2Na/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25);;/q;2*+1/p-2/t9-,10?,11+,14-;;/m1../s1/fC16H16N2O7S2.2Na/h17H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=FWRNIJIOFYDBES-YKHBIBNCDL" RELATED InChIKey [ChEBI:] synonym: "Sulbenicillin disodium" EXACT [KEGG COMPOUND:] synonym: "sulbenicillin sodium" RELATED [ChEBI:] synonym: "Sulfobenzylpenicillin" RELATED [ChemIDplus:] synonym: "Sulfocillin" RELATED [ChemIDplus:] xref: Beilstein:5402121 "Beilstein Registry Number" xref: KEGG DRUG:28002-18-8 "CAS Registry Number" xref: KEGG DRUG:D01489 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52436 ! sulbenicillin(2-) [Term] id: CHEBI:32161 name: sulfadimethoxine alt_id: CHEBI:193930 def: "A pyrimidine compound having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." [] synonym: "2,4-dimethoxy-6-sulfanilamido-1,3-diazine" RELATED [ChemIDplus:] synonym: "2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine" RELATED [ChemIDplus:] synonym: "2,6-dimethoxy-4-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "6-sulfanilamido-2,4-dimethoxypyrimidine" RELATED [ChemIDplus:] synonym: "Abcid (TN)" RELATED [KEGG DRUG:] synonym: "Agribon (TN)" RELATED [KEGG DRUG:] synonym: "C12H14N4O4S" RELATED FORMULA [KEGG DRUG:] synonym: "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZORFUFYDOWNEF-WYUMXYHSCR" RELATED InChIKey [ChEBI:] synonym: "N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "Sulfadimethoxine" EXACT [KEGG DRUG:] synonym: "sulfadimethoxinum" RELATED INN [ChemIDplus:] synonym: "Sulfadimethoxydiazine" RELATED [ChemIDplus:] synonym: "sulfadimetoxina" RELATED INN [ChemIDplus:] synonym: "Sulphadimethoxine" RELATED [ChemIDplus:] xref: Beilstein:306856 "Beilstein Registry Number" xref: ChemIDplus:122-11-2 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: Gmelin:677830 "Gmelin Registry Number" xref: KEGG DRUG:122-11-2 "CAS Registry Number" xref: KEGG DRUG:D01142 "KEGG DRUG" is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:32162 name: sulfamethopyrazine is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:32166 name: sulfisomidine alt_id: CHEBI:616056 def: "A pyrimidine compound having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." [] synonym: "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin" RELATED [ChemIDplus:] synonym: "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dimethyl-6-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "2,6-Dimethyl-4-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfa-2,6-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "4-Sulfanilamido-2,6-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "6-Sulfanilamido-2,4-dimethylpyrimidine" RELATED [ChemIDplus:] synonym: "C12H14N4O2S" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZMCKZRAOLZXAZ-WYUMXYHSCI" RELATED InChIKey [ChEBI:] synonym: "N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "solfisomidina" RELATED INN [ChemIDplus:] synonym: "Sulfaisodimidine" RELATED [KEGG DRUG:] synonym: "sulfaisodimidinum" RELATED INN [ChemIDplus:] synonym: "Sulfasomidine" RELATED [NIST Chemistry WebBook:] synonym: "Sulfisomidine" EXACT [ChemIDplus:] synonym: "Sulphasomidine" RELATED [ChemIDplus:] xref: Beilstein:261305 "Beilstein Registry Number" xref: ChemIDplus:515-64-0 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: KEGG DRUG:515-64-0 "CAS Registry Number" xref: KEGG DRUG:D01526 "KEGG DRUG" xref: NIST Chemistry WebBook:515-64-0 "CAS Registry Number" xref: Patent:FR886009 "Patent" xref: Patent:US2351333 "Patent" xref: Patent:US2386852 "Patent" xref: Patent:US2429184 "Patent" is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:32170 name: sultamicillin tosylate def: "An arenesulfonate that has formula C25H30N4O9S2.C7H8O3S." [] synonym: "[H+].Cc1ccc(cc1)S([O-])(=O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "C25H30N4O9S2.C7H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C32H38N4O12S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1/fC25H30N4O9S2.C7H7O3S.H/h27H;;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFCSPKNZHGIDQM-QPMJZYMYDS" RELATED InChIKey [ChEBI:] synonym: "Sultamicillin tosilate" RELATED [KEGG COMPOUND:] synonym: "Sultamicillin tosylate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:83105-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C13129 "KEGG COMPOUND" is_a: CHEBI:22713 ! arenesulfonate relationship: has_part CHEBI:51770 ! sultamicillin [Term] id: CHEBI:32173 name: suxibuzone def: "Phenylbutazone carrying a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone." [] synonym: "4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate" RELATED [ChemIDplus:] synonym: "4-Hydroxymethylbutazolidine hemisuccinate" RELATED [ChemIDplus:] synonym: "C24H26N2O6" RELATED FORMULA [ChEBI:] synonym: "CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONWXNHPOAGOMTG-LELJVTLKCR" RELATED InChIKey [ChEBI:] synonym: "suxibuzona" RELATED INN [ChemIDplus:] synonym: "suxibuzone" RELATED INN [KEGG DRUG:] synonym: "suxibuzonum" RELATED INN [ChemIDplus:] xref: Beilstein:904563 "Beilstein Registry Number" xref: ChemIDplus:27470-51-5 "CAS Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: KEGG DRUG:27470-51-5 "CAS Registry Number" xref: KEGG DRUG:D01289 "KEGG DRUG" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38312 ! pyrazolidines relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:3218 name: buprofezin def: "A thiadiazinane that has formula C16H23N3OS." [] synonym: "2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Buprofezin" EXACT [KEGG COMPOUND:] synonym: "C16H23N3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N1C(=O)N(CSC1=NC(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PRLVTUNWOQKEAI-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1010518 "Beilstein Registry Number" xref: ChemIDplus:69327-76-0 "CAS Registry Number" xref: KEGG COMPOUND:69327-76-0 "CAS Registry Number" xref: KEGG COMPOUND:C10912 "KEGG COMPOUND" is_a: CHEBI:38781 ! thiadiazinane is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:39378 ! homopteran inhibitor of chitin biosynthesis [Term] id: CHEBI:32181 name: tamibarotene alt_id: CHEBI:133589 def: "A 1,2,3,4-tetrahydronaphthalene that has formula C22H25NO3." [] synonym: "4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Am 80" RELATED [KEGG COMPOUND:] synonym: "Amnoid" RELATED BRAND_NAME [DrugBank:] synonym: "C22H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUTNCGKQJGXKEM-HPRFPMAVCL" RELATED InChIKey [ChEBI:] synonym: "retinobenzoic acid" RELATED [DrugBank:] synonym: "Tamibaro" RELATED BRAND_NAME [DrugBank:] synonym: "Tamibarotene" EXACT [KEGG COMPOUND:] xref: Beilstein:3564473 "Beilstein Registry Number" xref: ChemIDplus:94497-51-5 "CAS Registry Number" xref: DrugBank:DB04942 "DrugBank" xref: KEGG COMPOUND:94497-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C12864 "KEGG COMPOUND" xref: KEGG DRUG:D01418 "KEGG DRUG" is_a: CHEBI:36786 ! 1,2,3,4-tetrahydronaphthalene relationship: has_functional_parent CHEBI:50738 ! 4-carbamoylbenzoic acid relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50741 ! retinoic acid receptor alpha/beta agonist [Term] id: CHEBI:32184 name: tazarotene alt_id: CHEBI:595572 def: "A thiochromene that has formula C21H21NO2S." [] synonym: "Avage" RELATED BRAND_NAME [ChemIDplus:] synonym: "C21H21NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ccc(nc1)C#Cc2ccc3SCCC(C)(C)c3c2" RELATED SMILES [ChEBI:] synonym: "ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGQICQVSFDPSEI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tazarotene" RELATED INN [ChEBI:] synonym: "tazarotene" RELATED INN [ChemIDplus:] synonym: "tazaroteno" RELATED INN [ChEBI:] synonym: "tazarotenum" RELATED INN [ChEBI:] synonym: "Tazorac" RELATED BRAND_NAME [DrugBank:] synonym: "Zorac" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:8159145 "Beilstein Registry Number" xref: ChemIDplus:118292-40-3 "CAS Registry Number" xref: DrugBank:DB00799 "DrugBank" xref: KEGG COMPOUND:C12531 "KEGG COMPOUND" xref: KEGG DRUG:D01132 "KEGG DRUG" xref: Patent:EP284288 "Patent" xref: Patent:US5089509 "Patent" is_a: CHEBI:26537 ! retinoid is_a: CHEBI:38181 ! pyridinemonocarboxylate is_a: CHEBI:50747 ! thiochromene relationship: has_role CHEBI:50176 ! keratolytic drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:32185 name: tazettine alt_id: CHEBI:605280 def: "An indole alkaloid fundamental parent that has formula C18H21NO5." [] synonym: "[H][C@]12C[C@H](OC)C=C[C@]11c3cc4OCOc4cc3CO[C@]1(O)CN2C" RELATED SMILES [ChEBI:] synonym: "C18H21NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLWAQARRNQVEHD-PBZHRCKQBW" RELATED InChIKey [ChEBI:] synonym: "Sekisanin" RELATED [ChemIDplus:] synonym: "sekisanolin" RELATED [ChemIDplus:] synonym: "sekisanoline" RELATED [ChemIDplus:] synonym: "Tazettine" EXACT [KEGG COMPOUND:] synonym: "tazettine" EXACT IUPAC_NAME [IUPAC:] synonym: "ungernine" RELATED [ChemIDplus:] xref: Beilstein:96615 "Beilstein Registry Number" xref: ChemIDplus:507-79-9 "CAS Registry Number" xref: KEGG COMPOUND:507-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C12179 "KEGG COMPOUND" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:32186 name: technetium-99 medronate is_a: CHEBI:26865 ! technetium molecular entity is_a: CHEBI:37789 ! inorganic phosphonate [Term] id: CHEBI:3219 name: bupropion alt_id: CHEBI:177128 def: "A propanone that has formula C13H18ClNO." [] synonym: "2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Bupropion" EXACT [KEGG COMPOUND:] synonym: "C13H18ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPPWIUOZRMYNY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2101062 "Beilstein Registry Number" xref: ChemIDplus:34911-55-2 "CAS Registry Number" xref: KEGG COMPOUND:34841-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C06860 "KEGG COMPOUND" is_a: CHEBI:26292 ! propanone relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:32197 name: tetracenomycin A2 def: "A tetracenequinone that has formula C23H18O8." [] synonym: "C23H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(OC)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXLGPMDGOMEFBX-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tcm A2" RELATED [ChemIDplus:] synonym: "Tetracenomycin A2" EXACT [KEGG COMPOUND:] xref: Beilstein:5460638 "Beilstein Registry Number" xref: ChemIDplus:82277-62-1 "CAS Registry Number" xref: KEGG COMPOUND:C12371 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin is_a: CHEBI:51286 ! tetracenequinones [Term] id: CHEBI:32198 name: tetracenomycin B1 def: "A tetracenequinone that has formula C20H14O6." [] synonym: "1,8,11-trihydroxy-3-methoxy-10-methyltetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXOLVKMMHKZPPM-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Tetracenomycin B1" EXACT [KEGG COMPOUND:] xref: Beilstein:5452962 "Beilstein Registry Number" xref: KEGG COMPOUND:C12377 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin is_a: CHEBI:51286 ! tetracenequinones [Term] id: CHEBI:32199 name: tetracenomycin B2 def: "A tetracenequinone that has formula C22H16O8." [] synonym: "C22H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPQJRJBZGLDTMW-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "methyl 3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin B2" EXACT [KEGG COMPOUND:] xref: Beilstein:5459754 "Beilstein Registry Number" xref: KEGG COMPOUND:C12378 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin is_a: CHEBI:51286 ! tetracenequinones [Term] id: CHEBI:32200 name: tetracenomycin B3 def: "A tetracenequinone that has formula C21H14O8." [] synonym: "3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(O)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSKLWYCTXNPUBB-LELJVTLKCN" RELATED InChIKey [ChEBI:] synonym: "Tetracenomycin B(3)" RELATED [ChemIDplus:] synonym: "Tetracenomycin B3" EXACT [KEGG COMPOUND:] xref: Beilstein:6827928 "Beilstein Registry Number" xref: ChemIDplus:117241-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C12369 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin is_a: CHEBI:51286 ! tetracenequinones [Term] id: CHEBI:32201 name: tetracenomycin D1 def: "A tetracenequinone that has formula C19H12O6." [] synonym: "1,3,8,11-tetrahydroxy-10-methyltetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZKZJERAFMFNMF-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12376 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin is_a: CHEBI:51286 ! tetracenequinones [Term] id: CHEBI:32202 name: tetracenomycin D3 def: "A tetracenequinone that has formula C20H12O8." [] synonym: "3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(C(O)=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXCNORDLEQIUCT-LELJVTLKCF" RELATED InChIKey [ChEBI:] synonym: "Tetracenomycin D(3)" RELATED [ChemIDplus:] synonym: "Tetracenomycin D3" EXACT [KEGG COMPOUND:] xref: ChemIDplus:117241-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C12368 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin is_a: CHEBI:51286 ! tetracenequinones [Term] id: CHEBI:32203 name: tetracenomycin D3 methyl ester def: "A tetracenecarboxylate ester that has formula C21H14O8." [] synonym: "C21H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQYUIUSZANHVJK-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin D3 methylester" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C12375 "KEGG COMPOUND" is_a: CHEBI:48147 ! tetracenecarboxylate ester relationship: has_functional_parent CHEBI:32202 ! tetracenomycin D3 [Term] id: CHEBI:32204 name: tetracenomycin E synonym: "10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(OC)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBGPMJPFKHUCCA-LELJVTLKCJ" RELATED InChIKey [ChEBI:] synonym: "Tetracenomycin E" EXACT [KEGG COMPOUND:] is_a: CHEBI:48132 ! tetracenomycin is_a: CHEBI:51286 ! tetracenequinones [Term] id: CHEBI:32205 name: tetracenomycin F1 def: "A tetracenomycin that has formula C20H14O7." [] synonym: "3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJSNGVYBQJIGRT-HXTKINSTCK" RELATED InChIKey [ChEBI:] synonym: "Tcm F1" RELATED [ChemIDplus:] synonym: "Tetracenomycin F1" EXACT [KEGG COMPOUND:] xref: ChemIDplus:149791-45-7 "CAS Registry Number" xref: KEGG COMPOUND:C12367 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin [Term] id: CHEBI:32206 name: tetracenomycin F1 methyl ester def: "A tetracenecarboxylate ester that has formula C21H16O7." [] synonym: "C21H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FHUWFKLKKCQTOL-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "methyl 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin F1 methylester" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C12373 "KEGG COMPOUND" is_a: CHEBI:48147 ! tetracenecarboxylate ester relationship: has_functional_parent CHEBI:32205 ! tetracenomycin F1 [Term] id: CHEBI:32207 name: tetracenomycin F2 def: "A tetracenomycin that has formula C20H16O8." [] synonym: "(3E)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\\C=C(\\O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4+/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVIPDYYHLHEFDF-WEPUBHANDR" RELATED InChIKey [ChEBI:] synonym: "Tcm F2" RELATED [ChemIDplus:] synonym: "Tetracenomycin F2" EXACT [KEGG COMPOUND:] xref: ChemIDplus:150547-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C12366 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin [Term] id: CHEBI:32208 name: tetracenomycin M def: "A tetracenomycin that has formula C19H16O7." [] synonym: "1,3,8,10,11-pentahydroxy-10-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(O)CC(O)Cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18O6/c1-19(25)7-12(21)5-10-3-8-2-9-4-11(20)6-13(22)14(9)17(23)15(8)18(24)16(10)19/h3-4,6,12,20-22,24-25H,2,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQHRTXZHWLDIRK-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Tetracenomycin M" EXACT [KEGG COMPOUND:] xref: Beilstein:7778342 "Beilstein Registry Number" xref: KEGG COMPOUND:C12372 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin [Term] id: CHEBI:32209 name: tetracenomycin X def: "A tetracenomycin that has formula C24H20O11." [] synonym: "C24H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)C(=O)C(OC)=CC(=O)[C@@]4(OC)C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCDBRFCICQZPPE-DNQXCXABBG" RELATED InChIKey [ChEBI:] synonym: "methyl (6aR,10aR)-6a,12-dihydroxy-3,8,10a-trimethoxy-1-methyl-6,7,10,11-tetraoxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin X" EXACT [KEGG COMPOUND:] xref: ChemIDplus:121245-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C12380 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin [Term] id: CHEBI:32212 name: tetrangulol def: "A tetraphene that has formula C19H12O4." [] synonym: "1,8-Dihydroxy-3-methylbenz(a)anthracene-7,12-dione" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1,8-dihydroxy-3-methyltetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFUYRESOTVGLRL-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Tetrangulol" EXACT [KEGG COMPOUND:] xref: Beilstein:2157415 "Beilstein Registry Number" xref: ChemIDplus:7414-92-8 "CAS Registry Number" xref: KEGG COMPOUND:7414-92-8 "CAS Registry Number" xref: KEGG COMPOUND:C12397 "KEGG COMPOUND" is_a: CHEBI:36141 ! quinone is_a: CHEBI:51067 ! tetraphenes [Term] id: CHEBI:32213 name: ((201)Tl)thallium monochloride def: "A thallium monochloride that has formula ClTl." [] synonym: "((201)Tl)thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "((201)Tl)thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(201)TlCl" RELATED [IUPAC:] synonym: "Cl[201Tl]" RELATED SMILES [ChEBI:] synonym: "ClTl" RELATED FORMULA [ChEBI:] synonym: "InChI=1/ClH.Tl/h1H;/q;+1/p-1/i;1-3/fCl.Tl/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GBECUEIQVRDUKB-UQGKYXHRGV" RELATED InChIKey [ChEBI:] synonym: "thallium-201 chloride" RELATED [ChemIDplus:] synonym: "Tl.Cl" RELATED FORMULA [KEGG DRUG:] xref: ChemIDplus:55172-29-7 "CAS Registry Number" xref: KEGG DRUG:D02402 "KEGG DRUG" is_a: CHEBI:37117 ! thallium monochloride relationship: has_part CHEBI:37804 ! thallium-201 [Term] id: CHEBI:32215 name: thiamphenicol def: "A sulfone that has formula C12H15Cl2NO5S." [] synonym: "(+)-Thiamphenicol" RELATED [ChemIDplus:] synonym: "2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Armai (TN)" RELATED [KEGG DRUG:] synonym: "C12H15Cl2NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide" RELATED [ChemIDplus:] synonym: "InChI=1/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTVAEFIXJLOWRX-VIFFNPKKDD" RELATED InChIKey [ChEBI:] synonym: "Thiamphenicol" EXACT [KEGG COMPOUND:] synonym: "Thiocymetin (TN)" RELATED [KEGG DRUG:] xref: ChemIDplus:15318-45-3 "CAS Registry Number" xref: KEGG COMPOUND:15318-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C12853 "KEGG COMPOUND" xref: KEGG DRUG:D01407 "KEGG DRUG" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35850 ! sulfone relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:35705 ! immunosuppressive agent [Term] id: CHEBI:32216 name: thiethylperazine maleate def: "A maleate salt that has formula C22H29N3S2.C8H8O8." [] synonym: "10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2)" RELATED [ChemIDplus:] synonym: "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "2-Ethylmercapto-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1" RELATED SMILES [ChEBI:] synonym: "C22H29N3S2.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "C22H29N3S2.C8H8O8" RELATED FORMULA [ChEBI:] synonym: "C30H37N3O8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/fC22H29N3S2.2C4H2O4.4H/q;2*-2;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVBRTNPNFYFDMZ-CTBAWUEYDW" RELATED InChIKey [ChEBI:] synonym: "Thiethylperazine dimaleate" RELATED [ChemIDplus:] synonym: "Tietylperazine maleate" RELATED [ChemIDplus:] synonym: "Torecan" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:3864479 "Beilstein Registry Number" xref: ChemIDplus:1179-69-7 "CAS Registry Number" xref: DrugBank:DB00372 "DrugBank" xref: KEGG DRUG:D01130 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:9544 ! thiethylperazine [Term] id: CHEBI:32221 name: tiaprofenic acid alt_id: CHEBI:417367 def: "Thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group." [] synonym: "2-(5-Benzoyl-thiophen-2-yl)-propionic acid" RELATED [ChEMBL:] synonym: "2-(5-benzoylthiophen-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(5-Benzyl-2-thienyl)propionsaeure" RELATED [ChemIDplus:] synonym: "5-benzoyl-alpha-methyl-2-thiopheneacetic acid" RELATED [ChEBI:] synonym: "5-benzoyl-alpha-methylthiophene-2-acetic acid" RELATED [ChemIDplus:] synonym: "acide tiaprofenique" RELATED INN [ChemIDplus:] synonym: "acido tiaprofenico" RELATED INN [ChemIDplus:] synonym: "acidum tiaprofenicum" RELATED INN [ChemIDplus:] synonym: "alpha-methyl-5-benzoyl-2-thienylacetic acid" RELATED [ChEBI:] synonym: "C14H12O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUHPRPJDBZHYCJ-WYUMXYHSCF" RELATED InChIKey [ChEBI:] synonym: "tiaprofenic acid" RELATED INN [ChemIDplus:] synonym: "Tiaprofensaeure" RELATED [ChemIDplus:] xref: Beilstein:1380662 "Beilstein Registry Number" xref: CiteXplore:11169173 "PubMed citation" xref: KEGG DRUG:33005-95-7 "CAS Registry Number" xref: KEGG DRUG:D01325 "KEGG DRUG" xref: Patent:DE2055264 "Patent" xref: Patent:FR2112111 "Patent" is_a: CHEBI:17087 ! ketone is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26961 ! thiophenes relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug [Term] id: CHEBI:32223 name: tibolone def: "Estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis." [] synonym: "(17R)-17-hydroxy-7alpha-methyl-19-norpregn-5(10)-en-20-yn-3-one" RELATED [ChEBI:] synonym: "(7alpha,17alpha)-17-hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one" RELATED [ChEBI:] synonym: "(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)en-3-one" RELATED [ChEBI:] synonym: "17-hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one" RELATED [ChemIDplus:] synonym: "17alpha-ethynyl-17beta-hydroxy-7alpha-methylestr-5(10)-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "C21H28O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZDGZWOAQTVYBX-XOINTXKNBA" RELATED InChIKey [ChEBI:] synonym: "tibolona" RELATED INN [ChemIDplus:] synonym: "tibolone" RELATED INN [ChemIDplus:] synonym: "tibolonum" RELATED INN [ChemIDplus:] xref: ChemIDplus:5630-53-5 "CAS Registry Number" xref: KEGG DRUG:D01639 "KEGG DRUG" xref: Patent:US3340279 "Patent" xref: Patent:US3475465 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: has_role CHEBI:51060 ! hormone agonist [Term] id: CHEBI:3223 name: buspirone alt_id: CHEBI:103599 alt_id: CHEBI:280156 def: "An azaspiro compound that has formula C21H31N5O2." [] synonym: "8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione" RELATED [ChemIDplus:] synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "buspirona" RELATED INN [WHO MedNet:] synonym: "buspirone" RELATED INN [WHO MedNet:] synonym: "buspirone" RELATED INN [ChemIDplus:] synonym: "Buspirone" EXACT [KEGG COMPOUND:] synonym: "buspironum" RELATED INN [WHO MedNet:] synonym: "C21H31N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCRAEMEVRGPNT-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1" RELATED SMILES [ChEBI:] xref: Beilstein:964904 "Beilstein Registry Number" xref: ChemIDplus:36505-84-7 "CAS Registry Number" xref: DrugBank:DB00490 "DrugBank" xref: KEGG COMPOUND:36505-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C06861 "KEGG COMPOUND" xref: KEGG DRUG:D07593 "KEGG DRUG" xref: Patent:DE2057845 "Patent" xref: Patent:US3717634 "Patent" is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:35474 ! anxiolytic drug [Term] id: CHEBI:32234 name: titanium dioxide def: "A titanium molecular entity that has formula O2Ti." [] synonym: "[TiO2]" RELATED [MolBase:] synonym: "dioxido de titanio" RELATED [ChEBI:] synonym: "dioxyde de titane" RELATED [ChEBI:] synonym: "InChI=1/2O.Ti" RELATED InChI [ChEBI:] synonym: "InChIKey=GWEVSGVZZGPLCZ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O2Ti" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=[Ti]=O" RELATED SMILES [ChEBI:] synonym: "oxido de titanio(IV)" RELATED [ChEBI:] synonym: "TiO2" RELATED [IUPAC:] synonym: "Titandioxid" RELATED [ChemIDplus:] synonym: "titania" RELATED [ChemIDplus:] synonym: "titanium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Titanium dioxide" EXACT [KEGG COMPOUND:] synonym: "Titanium oxide" RELATED [KEGG COMPOUND:] synonym: "titanium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13463-67-7 "CAS Registry Number" xref: Gmelin:833511 "Gmelin Registry Number" xref: Gmelin:9354 "Gmelin Registry Number" xref: KEGG COMPOUND:13463-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C13409 "KEGG COMPOUND" xref: MolBase:272 "MolBase" xref: NIST Chemistry WebBook:13463-67-7 "CAS Registry Number" is_a: CHEBI:37217 ! titanium molecular entity [Term] id: CHEBI:3224 name: buspirone hydrochloride def: "A hydrochloride that has formula C21H32ClN5O2." [] synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4" RELATED SMILES [ChEBI:] synonym: "C21H31N5O2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H32ClN5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H/fC21H31N5O2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RICLFGYGYQXUFH-DYKJTKNQCN" RELATED InChIKey [ChEBI:] synonym: "N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,1-cyclopentanediacetamide monohydrochloride" RELATED [ChemIDplus:] xref: Beilstein:5369604 "Beilstein Registry Number" xref: ChemIDplus:33386-08-2 "CAS Registry Number" xref: DrugBank:DB00490 "DrugBank" xref: KEGG DRUG:D00702 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3223 ! buspirone [Term] id: CHEBI:32245 name: tolterodine tartrate def: "A tartrate that has formula C22H31NO.C4H6O6." [] synonym: "(+)-(R)-2-(I-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol L-tartrate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)(salt)" RELATED [ChemIDplus:] synonym: "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol (2R,3R)-2,3-dihydroxybutanedioic acid hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].OC(=O)[C@@H]([O-])[C@H]([O-])C(O)=O.CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C22H31NO.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "C26H37NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/p+2/t20-;1-,2-/m10/s1/fC22H31NO.C4H4O6.2H/h;7,9H;;/q;m;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVWTZIIVXMNVTB-LNBDHAHYDC" RELATED InChIKey [ChEBI:] xref: Beilstein:8601255 "Beilstein Registry Number" xref: ChemIDplus:124937-52-6 "CAS Registry Number" xref: DrugBank:DB01036 "DrugBank" xref: KEGG DRUG:D01148 "KEGG DRUG" is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:9622 ! tolterodine [Term] id: CHEBI:32253 name: transfluthrin synonym: "(2,3,5,6-Tetrafluorophenyl)methyl(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [KEGG COMPOUND:] synonym: "2,3,5,6-tetrafluorobenzyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12Cl2F4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDVNRFNDOPPVQJ-HQJQHLMTBF" RELATED InChIKey [ChEBI:] synonym: "Transfluthrin" EXACT [KEGG COMPOUND:] xref: Beilstein:8349003 "Beilstein Registry Number" xref: ChemIDplus:118712-89-3 "CAS Registry Number" xref: KEGG COMPOUND:118712-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C13410 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39308 ! 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:32259 name: trifluoperazine dimaleate def: "A maleate salt that has formula C21H24F3N3S.(C4H4O4)2." [] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine di[(2Z)-but-2-enedioic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "C21H24F3N3S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C21H24F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/fC21H24F3N3S.2C4H2O4.4H/q;2*-2;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMXVVQBBRYSLL-TZPOGWKZDH" RELATED InChIKey [ChEBI:] xref: Beilstein:3873091 "Beilstein Registry Number" xref: ChemIDplus:605-75-4 "CAS Registry Number" xref: DrugBank:DB00831 "DrugBank" xref: KEGG DRUG:D01448 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:45951 ! trifluoperazine [Term] id: CHEBI:32260 name: trilostane def: "A 3-hydroxy steroid that has formula C20H27NO3." [] synonym: "3,17beta-dihydroxy-4alpha,5-epoxy-5alpha-androst-2-ene-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]5(C)[C@@H](O)CC[C@@]25[H])C#N" RELATED SMILES [ChEBI:] synonym: "C20H27NO3" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVJXBPDAXMEYOA-CXANFOAXBX" RELATED InChIKey [ChEBI:] synonym: "trilostane" RELATED INN [ChemIDplus:] synonym: "trilostano" RELATED INN [ChemIDplus:] synonym: "trilostanum" RELATED INN [ChemIDplus:] xref: DrugBank:DB01108 "DrugBank" xref: KEGG COMPOUND:13647-35-3 "CAS Registry Number" xref: KEGG DRUG:13647-35-3 "CAS Registry Number" xref: KEGG DRUG:D01180 "KEGG DRUG" xref: Patent:US3296255 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:50402 ! androstanoid relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50691 ! abortifacient relationship: has_role CHEBI:50788 ! 3beta-hydroxysteroid dehydrogenase inhibitor [Term] id: CHEBI:32268 name: trolnitrate phosphate is_a: CHEBI:37509 ! organoammonium phosphate [Term] id: CHEBI:32279 name: urdamycin A def: "An angucycline that has formula C43H56O17." [] synonym: "(1R)-1,5-anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrobenzo[a]anthracen-9-yl]-D-arabino-hexitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H56O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJSYXNOFZQFOAN-FXPMUEKOBD" RELATED InChIKey [ChEBI:] synonym: "Kerriamycin B" RELATED [ChemIDplus:] synonym: "Urdamycin A" EXACT [KEGG COMPOUND:] xref: Beilstein:3584862 "Beilstein Registry Number" xref: ChemIDplus:98474-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C12413 "KEGG COMPOUND" is_a: CHEBI:48130 ! angucycline relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:3228 name: butabarbital alt_id: CHEBI:102393 def: "A barbiturate that has formula C10H16N2O3." [] synonym: "5-(butan-2-yl)-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(1-methylpropyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-sec-butyl-5-ethylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "Butabarbital" EXACT [KEGG COMPOUND:] synonym: "Butisol" RELATED [ChemIDplus:] synonym: "C10H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRIHAIZYIMGOAB-WYCIUFAECJ" RELATED InChIKey [ChEBI:] synonym: "secbutabarbital" RELATED [NIST Chemistry WebBook:] xref: Beilstein:199127 "Beilstein Registry Number" xref: ChemIDplus:125-40-6 "CAS Registry Number" xref: Gmelin:281370 "Gmelin Registry Number" xref: KEGG COMPOUND:125-40-6 "CAS Registry Number" xref: KEGG COMPOUND:C07827 "KEGG COMPOUND" xref: NIST Chemistry WebBook:125-40-6 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:32285 name: ((13)C)urea def: "An urea that has formula CH4N2O." [] synonym: "((13)C)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N2O" RELATED FORMULA [KEGG DRUG:] synonym: "Helicosol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1/f/h2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSQUKJJJFZCRTK-YSHFCXSGGQ" RELATED InChIKey [ChEBI:] synonym: "N[13C](N)=O" RELATED SMILES [ChEBI:] synonym: "Urea (13C)" RELATED [KEGG DRUG:] synonym: "Urea C13" RELATED [KEGG DRUG:] xref: Beilstein:1700364 "Beilstein Registry Number" xref: Gmelin:239595 "Gmelin Registry Number" xref: KEGG DRUG:D01749 "KEGG DRUG" is_a: CHEBI:16199 ! urea [Term] id: CHEBI:32286 name: alfuzosin hydrochloride def: "A hydrochloride that has formula C19H27N5O4.HCl." [] synonym: "(+-)-N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide monohydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3" RELATED SMILES [ChEBI:] synonym: "C19H27N5O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H28ClN5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H/fC19H27N5O4.Cl.H/h21H,20H2;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTNKWDJILNVLGX-MYNJUFDXCD" RELATED InChIKey [ChEBI:] synonym: "N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Uroxatral" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:6034829 "Beilstein Registry Number" xref: ChemIDplus:81403-68-1 "CAS Registry Number" xref: DrugBank:DB00346 "DrugBank" xref: KEGG DRUG:D01692 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51141 ! alfuzosin [Term] id: CHEBI:32295 name: vindesine sulfate def: "An alkaloid sulfate salt that has formula C43H57N5O11S." [] synonym: "3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H55N5O7.H2O4S" RELATED FORMULA [KEGG DRUG:] synonym: "C43H57N5O11S" RELATED FORMULA [ChEBI:] synonym: "Desacetylvinblastine amide sulfate" RELATED [ChemIDplus:] synonym: "Eldesine" RELATED [ChemIDplus:] synonym: "Eldisine" RELATED [ChemIDplus:] synonym: "Fildesin (TN)" RELATED [KEGG DRUG:] synonym: "InChI=1/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1/f/h44H2;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=COFJBSXICYYSKG-UNOJNIRPDL" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "Vindesine sulfate" EXACT [KEGG DRUG:] synonym: "Vindesine sulfate salt" RELATED [ChemIDplus:] xref: ChemIDplus:59917-39-4 "CAS Registry Number" xref: KEGG DRUG:59917-39-4 "CAS Registry Number" xref: KEGG DRUG:D01769 "KEGG DRUG" is_a: CHEBI:38013 ! alkaloid sulfate salt relationship: has_functional_parent CHEBI:36373 ! vindesine relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:32296 name: vinorelbine L-tartrate synonym: "InChI=1/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m011/s1/f/h;2*7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CILBMBUYJCWATM-HTJTVOTODF" RELATED InChIKey [ChEBI:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:] is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:480999 ! vinorelbine relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:32301 name: warfarin potassium def: "An organic potassium salt that has formula C19H15KO4." [] synonym: "[K+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "C19H15KO4" RELATED FORMULA [ChEBI:] synonym: "C19H15O4.K" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/fC19H15O4.K/h21h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WSHYKIAQCMIPTB-NALLYHRMCI" RELATED InChIKey [ChEBI:] synonym: "potassium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4222859 "Beilstein Registry Number" xref: KEGG DRUG:2610-86-8 "CAS Registry Number" xref: KEGG DRUG:D01280 "KEGG DRUG" is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:50393 ! warfarin(1-) [Term] id: CHEBI:32304 name: 2-cis,4-trans-xanthoxin def: "An apo carotenoid sesquiterpenoid that has formula C15H22O3." [] synonym: "(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-cis,4-trans-Xanthoxin" EXACT [KEGG COMPOUND:] synonym: "C15H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTALKMXOHWQNIA-TVBSHJCBBU" RELATED InChIKey [ChEBI:] synonym: "Xanthoxin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:26932-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C13453 "KEGG COMPOUND" is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid is_a: CHEBI:51688 ! enal relationship: has_role CHEBI:35219 ! plant growth retardant [Term] id: CHEBI:32312 name: zinc sulfate heptahydrate def: "A metal sulfate that has formula O4S.Zn.7H2O." [] synonym: "[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "H14O11SZn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2/fO4S.7H2O.Zn/q-2;;;;;;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=RZLVQBNCHSJZPX-LRJLLCKSCF" RELATED InChIKey [ChEBI:] synonym: "O4S.Zn.7H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Zinc sulfate" RELATED [KEGG COMPOUND:] synonym: "zinc sulfate (1:1) heptahydrate" RELATED [ChemIDplus:] synonym: "zinc sulfate heptahydrate (1:1:7)" RELATED [ChemIDplus:] synonym: "zinc(2+) sulfate heptahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(2+) sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "ZnSO4.7H2O" RELATED [IUPAC:] xref: ChemIDplus:7446-20-0 "CAS Registry Number" xref: Gmelin:47216 "Gmelin Registry Number" xref: KEGG DRUG:D01081 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:35176 ! zinc sulfate [Term] id: CHEBI:32314 name: ziprasidone hydrochloride hydrate def: "The hydrochloride hydrate salt of ziprasidone." [] synonym: "5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-4-chloroisoindolin-1-one hydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C21H21ClN4OS.H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H24Cl2N4O2S" RELATED FORMULA [ChEBI:] synonym: "Geodon" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2/fC21H21ClN4OS.Cl.H2O.H/h23H;1h;;/q;-1;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCBZSCBNOOIHFP-FZTBOSBJCJ" RELATED InChIKey [ChEBI:] synonym: "Ziprasidone hydrochloride monohydrate" RELATED [ChemIDplus:] xref: ChemIDplus:138982-67-9 "CAS Registry Number" xref: DrugBank:DB00246 "DrugBank" xref: KEGG DRUG:138982-67-9 "CAS Registry Number" xref: KEGG DRUG:D01939 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:10119 ! ziprasidone [Term] id: CHEBI:32315 name: zopiclone def: "A pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position." [] synonym: "(+-)-zopiclone" RELATED [DrugBank:] synonym: "6-(5-Chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17ClN6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GBBSUAFBMRNDJC-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "zopiclona" RELATED INN [DrugBank:] synonym: "zopiclone" RELATED INN [KEGG DRUG:] synonym: "zopiclonum" RELATED INN [DrugBank:] xref: Beilstein:768704 "Beilstein Registry Number" xref: ChemIDplus:43200-80-2 "CAS Registry Number" xref: DrugBank:43200-80-2 "CAS Registry Number" xref: DrugBank:DB01198 "DrugBank" xref: KEGG DRUG:43200-80-2 "CAS Registry Number" xref: KEGG DRUG:D01372 "KEGG DRUG" xref: Patent:DE2300491 "Patent" xref: Patent:US3862149 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48337 ! pyrrolopyrazine relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:32316 name: zotepine alt_id: CHEBI:134266 def: "A dibenzothiepine that has formula C18H18ClNOS." [] synonym: "2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin" RELATED [ChemIDplus:] synonym: "2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin" RELATED [ChemIDplus:] synonym: "C18H18ClNOS" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDOZVRUNCMBHFH-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Lodopin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Setous" RELATED BRAND_NAME [KEGG DRUG:] synonym: "zotepina" RELATED INN [ChemIDplus:] synonym: "zotepine" RELATED INN [ChemIDplus:] synonym: "zotepine" EXACT [IUPHAR:] synonym: "zotepinum" RELATED INN [ChemIDplus:] xref: Beilstein:1435710 "Beilstein Registry Number" xref: ChemIDplus:26615-21-4 "CAS Registry Number" xref: KEGG DRUG:26615-21-4 "CAS Registry Number" xref: KEGG DRUG:D01321 "KEGG DRUG" xref: NIST Chemistry WebBook:26615-21-4 "CAS Registry Number" xref: Patent:DE1907670 "Patent" xref: Patent:US3704245 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38924 ! dibenzothiepine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:48278 ! serotonergic drug relationship: has_role CHEBI:48539 ! alpha-adrenergic drug [Term] id: CHEBI:32319 name: alpha-ionone alt_id: CHEBI:619686 def: "An ionone that has formula C13H20O." [] synonym: "(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-alpha-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(E)-ionone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-cyclocitrylideneacetone" RELATED [ChemIDplus:] synonym: "alpha-Ionon" RELATED [ChEBI:] synonym: "alpha-Ionone" EXACT [KEGG COMPOUND:] synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=UZFLPKAIBPNNCA-BQYQJAHWBF" RELATED InChIKey [ChEBI:] synonym: "trans-alpha-Ionone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2046085 "Beilstein Registry Number" xref: ChemIDplus:127-41-3 "CAS Registry Number" xref: KEGG COMPOUND:127-41-3 "CAS Registry Number" xref: KEGG COMPOUND:C12286 "KEGG COMPOUND" xref: NIST Chemistry WebBook:127-41-3 "CAS Registry Number" is_a: CHEBI:49248 ! ionone [Term] id: CHEBI:32325 name: beta-ionone def: "An ionone that has formula C13H20O." [] synonym: "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-beta-Ionone" RELATED [ChemIDplus:] synonym: "(E)-beta-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "beta-E-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "beta-Ionon" RELATED [ChEBI:] synonym: "beta-Ionone" EXACT [KEGG COMPOUND:] synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=PSQYTAPXSHCGMF-BQYQJAHWBX" RELATED InChIKey [ChEBI:] synonym: "trans-beta-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "trans-beta-Ionone" RELATED [ChemIDplus:] xref: Beilstein:1909545 "Beilstein Registry Number" xref: ChemIDplus:79-77-6 "CAS Registry Number" xref: KEGG COMPOUND:79-77-6 "CAS Registry Number" xref: KEGG COMPOUND:C12287 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-77-6 "CAS Registry Number" is_a: CHEBI:49248 ! ionone [Term] id: CHEBI:32328 name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acrylic acid" RELATED [IUPAC:] synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "cis-3-(2-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol" RELATED [UniProt:] is_a: CHEBI:23469 ! cyclohexadienediol [Term] id: CHEBI:32329 name: cis-cyclohexane-1,2-diol def: "A hexanediol that has formula C6H12O2." [] synonym: "(1R,2S)-cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1,2-Cyclohexanediol" RELATED [ChemIDplus:] synonym: "cis-1,2-Dihydroxycyclohexane" RELATED [ChemIDplus:] synonym: "cis-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "Grandidentol" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=PFURGBBHAOXLIO-OLQVQODUBP" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CCCC[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1792-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C12313 "KEGG COMPOUND" is_a: CHEBI:24567 ! hexanediol [Term] id: CHEBI:32350 name: n-decanohydroxamic acid def: "A hydroxamic acid that has formula C10H21NO2." [] synonym: "C10H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "caprinohydroxamic acid" RELATED [ChemIDplus:] synonym: "CCCCCCCCCC(=O)NO" RELATED SMILES [ChEBI:] synonym: "Decanohydroxamic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZXOLBPUAUOQFB-WXRBYKJCCM" RELATED InChIKey [ChEBI:] synonym: "n-Decanohydroxamic acid" EXACT [KEGG COMPOUND:] synonym: "N-hydroxydecanamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1705337 "Beilstein Registry Number" xref: ChemIDplus:2259-85-0 "CAS Registry Number" xref: Gmelin:563985 "Gmelin Registry Number" xref: KEGG COMPOUND:2259-85-0 "CAS Registry Number" xref: KEGG COMPOUND:C12889 "KEGG COMPOUND" is_a: CHEBI:24650 ! hydroxamic acid relationship: has_functional_parent CHEBI:38833 ! decanamide [Term] id: CHEBI:32353 name: ethyl 4-nitrophenyl ethylphosphonate is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester [Term] id: CHEBI:32354 name: 4-hydroxybenzenesulfonic acid def: "An arenesulfonic acid that has formula C6H6O4S." [] synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxybenzene-4-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FEPBITJSIHRMRT-FZOZFQFYCH" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "p-Hydroxybenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "p-hydroxybenzenesulfonic acid" RELATED [ChEBI:] synonym: "p-Phenolsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "p-Sulfophenol" RELATED [NIST Chemistry WebBook:] synonym: "Phenolsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Sulfocarbolic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1869034 "Beilstein Registry Number" xref: KEGG COMPOUND:98-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C12849 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-67-9 "CAS Registry Number" is_a: CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:32356 name: 2,3-dihydroxy-trans-cinnamic acid def: "A 2,3-dihydroxycinnamic acid that has formula C9H8O4." [] synonym: "(2E)-3-(2,3-dihydroxyphenyl)acrylic acid" RELATED [IUPAC:] synonym: "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIUKXCMDYPYCLH-XVRAUPCBDQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "trans-2,3-Dihydroxycinnamate" RELATED [KEGG COMPOUND:] xref: Beilstein:2097344 "Beilstein Registry Number" xref: KEGG COMPOUND:C12623 "KEGG COMPOUND" is_a: CHEBI:48681 ! 2,3-dihydroxycinnamic acid relationship: has_functional_parent CHEBI:35697 ! trans-cinnamic acid relationship: is_conjugate_acid_of CHEBI:58642 ! 2,3-dihydroxy-trans-cinnamate [Term] id: CHEBI:32357 name: trans-3-coumaric acid alt_id: CHEBI:260664 def: "A 3-coumaric acid that has formula C9H8O3." [] synonym: "(2E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-XVRAUPCBDQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "trans-3-Hydroxycinnamate" RELATED [KEGG COMPOUND:] xref: Beilstein:2084229 "Beilstein Registry Number" xref: ChemIDplus:14755-02-3 "CAS Registry Number" xref: Gmelin:2245631 "Gmelin Registry Number" xref: KEGG COMPOUND:588-30-7 "CAS Registry Number" xref: KEGG COMPOUND:C12621 "KEGG COMPOUND" xref: NIST Chemistry WebBook:14755-02-3 "CAS Registry Number" is_a: CHEBI:47925 ! 3-coumaric acid relationship: is_conjugate_acid_of CHEBI:47928 ! trans-3-coumarate [Term] id: CHEBI:32359 name: lauroyl group synonym: "C12H23O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]10-CO-" RELATED [IUPAC:] synonym: "dodecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Lau" RELATED [CBN:] synonym: "lauroyl" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:30805 ! lauric acid [Term] id: CHEBI:32360 name: arachidate def: "A very long-chain fatty acid anion that has formula C20H39O2." [] synonym: "arachidate" EXACT [CBN:] synonym: "C20H39O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]18-COO(-)" RELATED [IUPAC:] synonym: "icosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1/fC20H39O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKOBVWXKNCXXDE-CXBDOMMOCY" RELATED InChIKey [ChEBI:] xref: Gmelin:346191 "Gmelin Registry Number" is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:28822 ! arachidic acid [Term] id: CHEBI:32361 name: nonanoate alt_id: CHEBI:126109 def: "A medium-chain fatty acid anion that has formula C9H17O2." [] synonym: "C9H17O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]7-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1/fC9H17O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBUKVWPVBMHYJY-HNNPKKNTCT" RELATED InChIKey [ChEBI:] synonym: "nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonate" RELATED [ChEBI:] xref: Beilstein:3904165 "Beilstein Registry Number" xref: Gmelin:329987 "Gmelin Registry Number" is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:29019 ! nonanoic acid [Term] id: CHEBI:32362 name: heptanoate alt_id: CHEBI:125815 def: "A medium-chain fatty acid anion that has formula C7H13O2." [] synonym: "C7H13O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]5-COO(-)" RELATED [IUPAC:] synonym: "heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "heptanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1/fC7H13O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNWFXJYAOYHMED-KWCXAGMBCB" RELATED InChIKey [ChEBI:] xref: Beilstein:3903940 "Beilstein Registry Number" xref: ChemIDplus:7563-37-3 "CAS Registry Number" xref: Gmelin:327115 "Gmelin Registry Number" is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:45571 ! heptanoic acid [Term] id: CHEBI:32363 name: heptanoyl group synonym: "C7H13O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]5-CO-" RELATED [IUPAC:] synonym: "heptanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Hpo" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:45571 ! heptanoic acid [Term] id: CHEBI:32364 name: 3-dehydroquinate alt_id: CHEBI:11781 alt_id: CHEBI:12122 synonym: "3-Dehydroquinate" EXACT [KEGG COMPOUND:] synonym: "5-Dehydroquinate" RELATED [KEGG COMPOUND:] synonym: "C7H9O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1/fC7H9O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMWZWGZRAXUBK-LLIOGFANDQ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00944 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29751 ! (-)-quinate relationship: is_conjugate_base_of CHEBI:17947 ! 3-dehydroquinic acid [Term] id: CHEBI:32365 name: margaric acid def: "A straight-chain saturated fatty acid that has formula C17H34O2." [] synonym: "C17H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]15-COOH" RELATED [IUPAC:] synonym: "heptadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "heptadecoic acid" RELATED [ChEBI:] synonym: "InChI=1/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=KEMQGTRYUADPNZ-GPQMBLKYCS" RELATED InChIKey [ChEBI:] synonym: "margaric acid" EXACT [ChemIDplus:] synonym: "margarinic acid" RELATED [NIST Chemistry WebBook:] synonym: "Margarinsaeure" RELATED [ChEBI:] synonym: "n-heptadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-heptadecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-heptadecylic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1781004 "Beilstein Registry Number" xref: ChemIDplus:506-12-7 "CAS Registry Number" xref: Gmelin:253195 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01010017 "LIPID MAPS instance" xref: NIST Chemistry WebBook:506-12-7 "CAS Registry Number" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: is_conjugate_acid_of CHEBI:32366 ! margarate [Term] id: CHEBI:32366 name: margarate def: "A long-chain fatty acid anion that has formula C17H33O2." [] synonym: "C17H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]15-COO(-)" RELATED [IUPAC:] synonym: "heptadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1/fC17H33O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KEMQGTRYUADPNZ-GYVFXBMBCY" RELATED InChIKey [ChEBI:] xref: Gmelin:386661 "Gmelin Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32365 ! margaric acid [Term] id: CHEBI:32367 name: margaroyl group synonym: "C17H33O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]15-CO-" RELATED [IUPAC:] synonym: "heptadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "margaroyl" RELATED [ChEBI:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:32365 ! margaric acid [Term] id: CHEBI:32368 name: undecanoic acid alt_id: CHEBI:278483 synonym: "CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDPHROOEEOARMN-XWKXFZRBCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_parent_hydride CHEBI:46342 ! undecane relationship: is_conjugate_acid_of CHEBI:32369 ! undecanoate [Term] id: CHEBI:32369 name: undecanoate alt_id: CHEBI:125875 def: "A long-chain fatty acid anion that has formula C11H21O2." [] synonym: "C11H21O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]9-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1/fC11H21O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDPHROOEEOARMN-ZWVVWYMSCZ" RELATED InChIKey [ChEBI:] synonym: "undecanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3904444 "Beilstein Registry Number" xref: Gmelin:331364 "Gmelin Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32368 ! undecanoic acid [Term] id: CHEBI:32370 name: myristoleate def: "A long-chain fatty acid anion that has formula C14H25O2." [] synonym: "(9Z)-tetradec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5-/fC14H25O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWWVWXASSLXJHU-GUFALIMQDU" RELATED InChIKey [ChEBI:] xref: Beilstein:6391251 "Beilstein Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:27781 ! myristoleic acid [Term] id: CHEBI:32371 name: myristoleoyl group synonym: "(9Z)-tetradec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25O" RELATED FORMULA [ChEBI:] synonym: "myristoleoyl" RELATED [ChEBI:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:27781 ! myristoleic acid [Term] id: CHEBI:32372 name: palmitoleate def: "A long-chain fatty acid anion that has formula C16H29O2." [] synonym: "(9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-/fC16H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SECPZKHBENQXJG-OQQHHYRKDU" RELATED InChIKey [ChEBI:] xref: Beilstein:6394065 "Beilstein Registry Number" xref: Gmelin:1789543 "Gmelin Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:28716 ! palmitoleic acid [Term] id: CHEBI:32373 name: 4-coumarate alt_id: CHEBI:11978 alt_id: CHEBI:12007 alt_id: CHEBI:20347 def: "A coumarate that has formula C9H7O3." [] synonym: "3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-KSBNDFKWCX" RELATED InChIKey [ChEBI:] synonym: "p-coumarate" RELATED [ChEBI:] xref: Gmelin:2565912 "Gmelin Registry Number" is_a: CHEBI:23399 ! coumarate is_a: CHEBI:36091 ! cinnamates relationship: is_conjugate_base_of CHEBI:36090 ! 4-coumaric acid [Term] id: CHEBI:32374 name: trans-4-coumaric acid alt_id: CHEBI:1812 alt_id: CHEBI:207682 alt_id: CHEBI:27061 alt_id: CHEBI:43108 def: "A 4-coumaric acid that has formula C9H8O3." [] synonym: "(2E)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "(E)-p-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "4'-HYDROXYCINNAMIC ACID" RELATED [PDBeChem:] synonym: "4-Hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-RZRSQTFXDM" RELATED InChIKey [ChEBI:] synonym: "naringeninic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "trans-4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "trans-p-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-p-coumarinic acid" RELATED [ChemIDplus:] synonym: "trans-p-hydroxycinnamic acid" RELATED [ChemIDplus:] xref: Beilstein:2207383 "Beilstein Registry Number" xref: ChemIDplus:501-98-4 "CAS Registry Number" xref: Gmelin:2245630 "Gmelin Registry Number" xref: KEGG COMPOUND:501-98-4 "CAS Registry Number" xref: KEGG COMPOUND:7400-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C00811 "KEGG COMPOUND" xref: NIST Chemistry WebBook:501-98-4 "CAS Registry Number" xref: PDBeChem:HC4 "PDBeChem" is_a: CHEBI:36090 ! 4-coumaric acid relationship: is_conjugate_acid_of CHEBI:12876 ! trans-4-coumarate [Term] id: CHEBI:32375 name: petroselinate def: "A long-chain fatty acid anion that has formula C18H33O2." [] synonym: "(6Z)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-/fC18H33O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNVZJPUDSLNTQU-FSWQTDLMDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:28194 ! petroselinic acid [Term] id: CHEBI:32376 name: petroselinoyl group synonym: "(6Z)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "petroselinoyl" RELATED [ChEBI:] is_a: CHEBI:50497 ! octadec-6-enoyl group relationship: is_substituent_group_from CHEBI:28194 ! petroselinic acid [Term] id: CHEBI:32377 name: petroselaidate def: "A long-chain fatty acid anion that has formula C18H33O2." [] synonym: "(6E)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12+/fC18H33O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNVZJPUDSLNTQU-BIPMMTHGDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:30829 ! petroselaidic acid [Term] id: CHEBI:32378 name: petroselaidoyl group synonym: "(6E)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "petroselaidoyl" RELATED [ChEBI:] is_a: CHEBI:50497 ! octadec-6-enoyl group relationship: is_substituent_group_from CHEBI:30829 ! petroselaidic acid [Term] id: CHEBI:32379 name: cis,cis-muconate alt_id: CHEBI:12785 alt_id: CHEBI:12802 alt_id: CHEBI:23258 alt_id: CHEBI:23259 def: "A muconate that has formula C6H4O4." [] synonym: "(2Z,4Z)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2-/fC6H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-QOIKWPAZDB" RELATED InChIKey [ChEBI:] xref: Beilstein:6476541 "Beilstein Registry Number" xref: UM-BBD:c0586 "UM-BBD compID" is_a: CHEBI:36157 ! muconate relationship: is_conjugate_base_of CHEBI:36501 ! (2Z,4Z)-5-carboxypenta-2,4-dienoate [Term] id: CHEBI:3238 name: butenafine alt_id: CHEBI:205442 def: "Trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections." [] synonym: "(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine" RELATED [ChEMBL:] synonym: "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine" RELATED [ChEMBL:] synonym: "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine" RELATED [ChEBI:] synonym: "butenafina" RELATED [ChemIDplus:] synonym: "Butenafine" EXACT [KEGG COMPOUND:] synonym: "butenafine" RELATED INN [ChemIDplus:] synonym: "butenafinum" RELATED INN [ChemIDplus:] synonym: "C23H27N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine" RELATED [ChemIDplus:] xref: Beilstein:6334654 "Beilstein Registry Number" xref: ChEMBL:17371821 "PubMed citation" xref: ChEMBL:8340915 "PubMed citation" xref: DrugBank:DB01091 "DrugBank" xref: KEGG COMPOUND:101828-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C08067 "KEGG COMPOUND" xref: KEGG DRUG:D07596 "KEGG DRUG" xref: Patent:EP164697 "Patent" xref: Patent:US5021458 "Patent" is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:59285 ! squalene monooxygenase inhibitor [Term] id: CHEBI:32380 name: cis-obtusilic acid def: "A decenoic acid that has formula C10H18O2." [] synonym: "(4Z)-dec-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-decenoic acid" RELATED [ChemIDplus:] synonym: "4-decenoic acid" RELATED [ChemIDplus:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-4-decenoic acid" RELATED [ChEBI:] synonym: "cis-Delta(4)-decenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZKQTCECFWKBN-FTWLYDNLDS" RELATED InChIKey [ChEBI:] xref: Beilstein:1722691 "Beilstein Registry Number" xref: ChemIDplus:505-90-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01030199 "LIPID MAPS instance" is_a: CHEBI:36003 ! decenoic acid relationship: is_conjugate_acid_of CHEBI:33161 ! cis-obtusilate [Term] id: CHEBI:32381 name: caproleic acid def: "A decenoic acid that has formula C10H18O2." [] synonym: "9-decenoic acid" RELATED [ChemIDplus:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "dec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(9)-decenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KHAVLLBUVKBTBG-WXRBYKJCCW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:] xref: Beilstein:1756396 "Beilstein Registry Number" xref: ChemIDplus:14436-32-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01030033 "LIPID MAPS instance" is_a: CHEBI:36003 ! decenoic acid relationship: is_conjugate_acid_of CHEBI:33163 ! caproleate [Term] id: CHEBI:32382 name: (R)-mandelate alt_id: CHEBI:11004 alt_id: CHEBI:18688 alt_id: CHEBI:198765 def: "A mandelate that has formula C8H7O3." [] synonym: "(2R)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Hydroxy-2-phenylacetate" RELATED [KEGG COMPOUND:] synonym: "(R)-Mandelate" EXACT [KEGG COMPOUND:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1/fC8H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-AZGWGMLWDY" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: ChEBI:c0153 "UM-BBD compID" xref: ChEBI:C01983 "KEGG COMPOUND" xref: Gmelin:328161 "Gmelin Registry Number" xref: UM-BBD:611-71-2 "CAS Registry Number" is_a: CHEBI:25147 ! mandelate relationship: is_conjugate_base_of CHEBI:17656 ! (R)-mandelic acid [Term] id: CHEBI:32383 name: 6-hydroxyhexanoate alt_id: CHEBI:12217 alt_id: CHEBI:20727 def: "A hydroxy monocarboxylic acid anion that has formula C6H11O3." [] synonym: "6-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1/fC6H11O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWHLYPDWHHPVAA-PIUBRQMICI" RELATED InChIKey [ChEBI:] synonym: "OCCCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3661830 "Beilstein Registry Number" xref: CiteXplore:6630146 "PubMed citation" xref: UM-BBD:1191-25-9 "CAS Registry Number" xref: UM-BBD:c0013 "UM-BBD compID" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:17869 ! 6-hydroxyhexanoic acid [Term] id: CHEBI:32385 name: mycomycin def: "A long-chain fatty acid that has formula C13H10O2." [] synonym: "(3E,5Z)-trideca-3,5,7,8-tetraene-10,12-diynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "antiblastin" RELATED [ChemIDplus:] synonym: "C13H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=APNPVBXEWGCCLU-NTHZCAHPDJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\C=C\\C=C/C=C=CC#CC#C" RELATED SMILES [ChEBI:] xref: Beilstein:1708048 "Beilstein Registry Number" xref: ChemIDplus:544-51-4 "CAS Registry Number" is_a: CHEBI:15904 ! long-chain fatty acid [Term] id: CHEBI:32386 name: linoleoyl group synonym: "(9Z,12Z)-octadeca-9,12-dienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O" RELATED FORMULA [ChEBI:] synonym: "Lin" RELATED [CBN:] synonym: "linoleoyl" RELATED [CBN:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:17351 ! linoleic acid [Term] id: CHEBI:32387 name: alpha-linolenate alt_id: CHEBI:528881 def: "A long-chain fatty acid anion that has formula C18H29O2." [] synonym: "(9,12,15)-linolenate" RELATED [CBN:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-/fC18H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTOSIQBPPRVQHS-NOJDZNBZDL" RELATED InChIKey [ChEBI:] synonym: "linolenate" RELATED [ChemIDplus:] xref: Gmelin:377245 "Gmelin Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:27432 ! alpha-linolenic acid [Term] id: CHEBI:32388 name: alpha-linolenoyl group synonym: "(9,12,15)-linolenoyl" RELATED [CBN:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-linolenoyl" RELATED [ChEBI:] synonym: "alphaLnn" RELATED [CBN:] synonym: "C18H29O" RELATED FORMULA [ChEBI:] synonym: "linolenoyl" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:27432 ! alpha-linolenic acid [Term] id: CHEBI:32389 name: all-cis-octadeca-6,9,12,15-tetraenoic acid alt_id: CHEBI:583699 alt_id: CHEBI:605122 def: "An octadecanoid that has formula C18H28O2." [] synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIWBIWFOSCKQMA-PDOGGETIDA" RELATED InChIKey [ChEBI:] xref: Beilstein:1712973 "Beilstein Registry Number" xref: ChemIDplus:20290-75-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01030357 "LIPID MAPS instance" is_a: CHEBI:36326 ! octadecanoid [Term] id: CHEBI:32390 name: gamma-linolenoyl group synonym: "(6,9,12)-linolenoyl" RELATED [CBN:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O" RELATED FORMULA [ChEBI:] synonym: "gamma-linolenoyl" RELATED [ChEBI:] synonym: "gammaLnn" RELATED [CBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:28661 ! gamma-linolenic acid [Term] id: CHEBI:32391 name: gamma-linolenate def: "A long-chain fatty acid anion that has formula C18H29O2." [] synonym: "(6,9,12)-linolenate" RELATED [CBN:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-/fC18H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCCETWTMQHEPK-CFWKDJEHDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:28661 ! gamma-linolenic acid [Term] id: CHEBI:32392 name: nervonate def: "A very long-chain fatty acid anion that has formula C24H45O2." [] synonym: "(15Z)-tetracos-15-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H45O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "cis-15-tetracosenoate" RELATED [CBN:] synonym: "InChI=1/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-/fC24H45O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWHCXVQVJPWHRF-BWKCJRLMDF" RELATED InChIKey [ChEBI:] synonym: "nervonate" EXACT [CBN:] is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:44247 ! nervonic acid [Term] id: CHEBI:32393 name: erucate def: "A very long-chain fatty acid anion that has formula C22H41O2." [] synonym: "(13Z)-docos-13-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H41O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9-/fC22H41O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPUOLQHDNGRHBS-OMQOEEQBDG" RELATED InChIKey [ChEBI:] xref: Beilstein:6116536 "Beilstein Registry Number" xref: Gmelin:385960 "Gmelin Registry Number" is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:28792 ! erucic acid [Term] id: CHEBI:32394 name: erucoyl group synonym: "(13Z)-docos-13-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H41O" RELATED FORMULA [ChEBI:] synonym: "cis-13-docosenoyl" RELATED [ChEBI:] synonym: "erucoyl" RELATED [ChEBI:] is_a: CHEBI:50479 ! docosenoyl group relationship: is_substituent_group_from CHEBI:28792 ! erucic acid [Term] id: CHEBI:32395 name: arachidonate alt_id: CHEBI:13852 alt_id: CHEBI:22607 alt_id: CHEBI:528752 def: "A long-chain fatty acid anion that has formula C20H31O2." [] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15-/fC20H31O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZXBAPSDXZZRGB-KAKHKYLVDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:5439048 "Beilstein Registry Number" xref: Gmelin:419207 "Gmelin Registry Number" is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:15843 ! arachidonic acid [Term] id: CHEBI:32396 name: 6-aminohexanoate alt_id: CHEBI:12206 alt_id: CHEBI:20703 def: "A carboxylic acid anion that has formula C6H12NO2." [] synonym: "6-amino-n-caproate" RELATED [UM-BBD:] synonym: "6-Aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLXKOJJOQWFEFD-QJFLEJLACT" RELATED InChIKey [ChEBI:] synonym: "NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4373415 "Beilstein Registry Number" xref: ChEBI:C02378 "KEGG COMPOUND" xref: ChEBI:c0433 "UM-BBD compID" xref: UM-BBD:60-32-2 "CAS Registry Number" is_a: CHEBI:29067 ! carboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate [Term] id: CHEBI:32397 name: 18-crown-6 alt_id: CHEBI:359214 def: "A crown ether that has formula C12H24O6." [] synonym: "1,4,7,10,13,16-hexaoxacyclooctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "18-crown-6" EXACT [IUPAC:] synonym: "18-crown-6 ether" RELATED [NIST Chemistry WebBook:] synonym: "C12H24O6" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCOCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "ethylene oxide cyclic hexamer" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XEZNGIUYQVAUSS-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:1619616 "Beilstein Registry Number" xref: ChemIDplus:17455-13-9 "CAS Registry Number" xref: Gmelin:4535 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17455-13-9 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37408 ! crown ether [Term] id: CHEBI:32398 name: D-glyceric acid alt_id: CHEBI:21030 alt_id: CHEBI:4187 def: "A glyceric acid that has formula C3H6O4." [] synonym: "(2R)-2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glyceric acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RBNPOMFGQQGHHO-QKGSACKDDG" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1721418 "Beilstein Registry Number" xref: KEGG COMPOUND:473-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C00258 "KEGG COMPOUND" is_a: CHEBI:33508 ! glyceric acid relationship: is_conjugate_acid_of CHEBI:16659 ! D-glycerate [Term] id: CHEBI:32399 name: 12-crown-4 def: "A crown ether that has formula C8H16O4." [] synonym: "1,4,7,10-tetraoxacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "12-crown-4 ether" RELATED [NIST Chemistry WebBook:] synonym: "C1COCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "C8H16O4" RELATED FORMULA [ChEBI:] synonym: "EOCT" RELATED [ChemIDplus:] synonym: "ethylene oxide cyclic tetramer" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQQZRZQVBFHBHL-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:1363064 "Beilstein Registry Number" xref: ChemIDplus:294-93-9 "CAS Registry Number" xref: Gmelin:3287 "Gmelin Registry Number" xref: NIST Chemistry WebBook:294-93-9 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37408 ! crown ether [Term] id: CHEBI:3240 name: butoconazole alt_id: CHEBI:355508 def: "1H-Imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans." [] synonym: "1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole" RELATED [ChEMBL:] synonym: "1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "butoconazol" RELATED INN [ChemIDplus:] synonym: "butoconazole" RELATED INN [ChemIDplus:] synonym: "Butoconazole" EXACT [KEGG COMPOUND:] synonym: "butoconazolum" RELATED INN [ChemIDplus:] synonym: "C19H17Cl3N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLMUYACZKCSHZ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:627151 "Beilstein Registry Number" xref: ChemIDplus:64872-76-0 "CAS Registry Number" xref: DrugBank:DB00639 "DrugBank" xref: KEGG COMPOUND:64872-76-0 "CAS Registry Number" xref: KEGG COMPOUND:C08065 "KEGG COMPOUND" xref: KEGG DRUG:D07598 "KEGG DRUG" xref: Patent:US4078071 "Patent" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35683 ! aryl sulfide relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:32400 name: 9-crown-3 def: "A crown ether that has formula C6H12O3." [] synonym: "1,4,7-trioxonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1COCCOCCO1" RELATED SMILES [ChEBI:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RCIDBLLMZGGECJ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1421638 "Beilstein Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37408 ! crown ether [Term] id: CHEBI:32401 name: 15-crown-5 alt_id: CHEBI:359244 def: "A crown ether that has formula C10H20O5." [] synonym: "1,4,7,10,13-pentaoxacyclopentadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "15-crown-5 ether" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O5" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFTFKUDGYRBSAL-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1618144 "Beilstein Registry Number" xref: ChemIDplus:33100-27-5 "CAS Registry Number" xref: Gmelin:3897 "Gmelin Registry Number" xref: NIST Chemistry WebBook:33100-27-5 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37408 ! crown ether [Term] id: CHEBI:32402 name: catecholate(2-) def: "A phenolate anion that has formula C6H4O2." [] synonym: "[O-]c1ccccc1[O-]" RELATED SMILES [ChEBI:] synonym: "benzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] synonym: "cat" RELATED [IUPAC:] synonym: "catecholate" RELATED [IUPAC:] synonym: "InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2/fC6H4O2/h7-8h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIMNLLNPGFGHC-LAPVCLLSCV" RELATED InChIKey [ChEBI:] xref: Beilstein:3904566 "Beilstein Registry Number" xref: Gmelin:325876 "Gmelin Registry Number" is_a: CHEBI:50525 ! phenolate anion relationship: is_conjugate_base_of CHEBI:50524 ! catecholate(1-) [Term] id: CHEBI:32403 name: thien-2-ylacetate def: "A thiophene that has formula C6H5O2S." [] synonym: "[O-]C(=O)Cc1cccs1" RELATED SMILES [ChEBI:] synonym: "C6H5O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1/fC6H5O2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SMJRBWINMFUUDS-KVKSJOPNCV" RELATED InChIKey [ChEBI:] synonym: "thiophen-2-ylacetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4981394 "Beilstein Registry Number" xref: Gmelin:1006537 "Gmelin Registry Number" is_a: CHEBI:26961 ! thiophenes relationship: is_conjugate_base_of CHEBI:45807 ! 2-thienylacetic acid [Term] id: CHEBI:32404 name: benzenesulfinic acid def: "An organosulfinic acid that has formula C6H6O2S." [] synonym: "benzenesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenesulphinic acid" RELATED [ChemIDplus:] synonym: "C6H6O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JEHKKBHWRAXMCH-QDQILVOLCQ" RELATED InChIKey [ChEBI:] synonym: "OS(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:636331 "Beilstein Registry Number" xref: ChemIDplus:618-41-7 "CAS Registry Number" xref: Gmelin:27300 "Gmelin Registry Number" xref: NIST Chemistry WebBook:618-41-7 "CAS Registry Number" is_a: CHEBI:37783 ! organosulfinic acid relationship: is_conjugate_acid_of CHEBI:38100 ! benzenesulfinate [Term] id: CHEBI:32408 name: parinaric acid def: "An octadecatetraenoic acid that has formula C18H28O2." [] synonym: "9,11,13,15-octadecatetraenoic acid" RELATED [ChemIDplus:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CCC=CC=CC=CC=CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-LILDFLRNCT" RELATED InChIKey [ChEBI:] synonym: "octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "parinaric acid" EXACT [ChemIDplus:] xref: ChemIDplus:18427-44-6 "CAS Registry Number" is_a: CHEBI:37810 ! octadecatetraenoic acid [Term] id: CHEBI:32409 name: cis-parinaric acid def: "A parinaric acid that has formula C18H28O2." [] synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-parinaric acid" RELATED [ChEBI:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-FPOVDFBIDF" RELATED InChIKey [ChEBI:] xref: Beilstein:1726556 "Beilstein Registry Number" is_a: CHEBI:32408 ! parinaric acid relationship: is_conjugate_acid_of CHEBI:32414 ! cis-parinarate [Term] id: CHEBI:3241 name: butoconazole nitrate def: "The nitric acid salt of butaconazole. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans." [] synonym: "(+-)-1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole mononitrate" RELATED [ChemIDplus:] synonym: "(+-)-1-(4-(p-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)imidazole mononitrate" RELATED [ChemIDplus:] synonym: "1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Butoconazole nitrate" EXACT [KEGG COMPOUND:] synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/f/h;2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHPWRQIPPNZNML-BAUHCGJDCX" RELATED InChIKey [ChEBI:] synonym: "nitrato de butoconazol" RELATED [ChEBI:] synonym: "ON(=O)=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:6366645 "Beilstein Registry Number" xref: ChemIDplus:64872-77-1 "CAS Registry Number" xref: DrugBank:DB00639 "DrugBank" xref: KEGG COMPOUND:64872-77-1 "CAS Registry Number" xref: KEGG COMPOUND:C08066 "KEGG COMPOUND" xref: KEGG DRUG:D00880 "KEGG DRUG" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35683 ! aryl sulfide is_a: CHEBI:51085 ! organic nitrate salt relationship: has_part CHEBI:3240 ! butoconazole relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:32410 name: trans-parinaric acid def: "A parinaric acid that has formula C18H28O2." [] synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-parinaric acid" RELATED [ChEBI:] synonym: "beta-parinaric acid" RELATED [ChEBI:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-HXSAVWPMDF" RELATED InChIKey [ChEBI:] xref: Beilstein:1726557 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030170 "LIPID MAPS instance" xref: LIPID MAPS:LMFA01030171 "LIPID MAPS instance" is_a: CHEBI:32408 ! parinaric acid relationship: is_conjugate_acid_of CHEBI:32416 ! trans-parinarate [Term] id: CHEBI:32412 name: phosphorothioyl group synonym: ">P(S)-" RELATED [IUPAC:] synonym: "phosphorothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "PS" RELATED FORMULA [ChEBI:] synonym: "thiophosphoryl" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:46611 ! phosphorothioic O,O,O-acid [Term] id: CHEBI:32413 name: phosphonothioyl group synonym: ">PH(S)" RELATED [IUPAC:] synonym: "HPS" RELATED FORMULA [ChEBI:] synonym: "hydro(thiophosphoryl)" RELATED [IUPAC:] synonym: "phosphonothioyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:50151 ! phosphonothioic O,O-acid [Term] id: CHEBI:32414 name: cis-parinarate def: "A long-chain fatty acid anion that has formula C18H27O2." [] synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9-/fC18H27O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-ACIBHONNDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32409 ! cis-parinaric acid [Term] id: CHEBI:32415 name: cis-parinaroyl group synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O" RELATED FORMULA [ChEBI:] synonym: "cis-parinaroyl" RELATED [ChEBI:] is_a: CHEBI:50501 ! parinaroyl group relationship: is_substituent_group_from CHEBI:32409 ! cis-parinaric acid [Term] id: CHEBI:32416 name: trans-parinarate def: "A long-chain fatty acid anion that has formula C18H27O2." [] synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+/fC18H27O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNSXPMYKJZPR-QMLYPTEWDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32410 ! trans-parinaric acid [Term] id: CHEBI:32417 name: trans-parinaroyl group synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O" RELATED FORMULA [ChEBI:] synonym: "trans-parinaroyl" RELATED [ChEBI:] is_a: CHEBI:50501 ! parinaroyl group relationship: is_substituent_group_from CHEBI:32410 ! trans-parinaric acid [Term] id: CHEBI:32419 name: gadoleic acid def: "An icosenoic acid that has formula C20H38O2." [] synonym: "(9Z)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-9-enoic acid" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-Delta(9)-eicosenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=LQJBNNIYVWPHFW-LIKACXGODF" RELATED InChIKey [ChEBI:] xref: Beilstein:1727308 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030084 "LIPID MAPS instance" is_a: CHEBI:23902 ! icosenoic acid relationship: is_conjugate_acid_of CHEBI:32420 ! gadoleate [Term] id: CHEBI:3242 name: butorphanol alt_id: CHEBI:145838 def: "Levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain." [] synonym: "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol" RELATED [ChemIDplus:] synonym: "(-)-butorphanol" RELATED [ChEBI:] synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan" RELATED [ChEBI:] synonym: "17-(cyclobutylmethyl)morphinan-3,14-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "butorfanol" RELATED INN [ChemIDplus:] synonym: "butorphanol" RELATED INN [ChemIDplus:] synonym: "Butorphanol" EXACT [KEGG COMPOUND:] synonym: "BUTORPHANOL" EXACT [ChEMBL:] synonym: "butorphanolum" RELATED INN [ChemIDplus:] synonym: "C21H29NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFKLAQQSCNILHL-QHAWAJNXBI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1" RELATED SMILES [ChEBI:] xref: Beilstein:8134188 "Beilstein Registry Number" xref: ChEMBL:6114178 "PubMed citation" xref: ChEMBL:6166748 "PubMed citation" xref: ChEMBL:6767032 "PubMed citation" xref: ChEMBL:6796691 "PubMed citation" xref: ChEMBL:7192744 "PubMed citation" xref: ChemIDplus:42408-82-2 "CAS Registry Number" xref: DrugBank:DB00611 "DrugBank" xref: KEGG COMPOUND:42408-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C06863 "KEGG COMPOUND" xref: KEGG DRUG:D03197 "KEGG DRUG" xref: Patent:DE2243961 "Patent" xref: Patent:US3775414 "Patent" xref: Patent:US3819635 "Patent" is_a: CHEBI:25418 ! morphinane alkaloid relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:59282 ! kappa-opioid receptor agonist [Term] id: CHEBI:32420 name: gadoleate def: "A very long-chain fatty acid anion that has formula C20H37O2." [] synonym: "(9Z)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-9-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11-/fC20H37O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQJBNNIYVWPHFW-GAVRKCLBDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32419 ! gadoleic acid [Term] id: CHEBI:32421 name: gadoleoyl group synonym: "(9Z)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-9-enoyl" RELATED [ChEBI:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] synonym: "gadoleoyl" RELATED [ChEBI:] is_a: CHEBI:50480 ! icosenoyl group relationship: is_substituent_group_from CHEBI:32419 ! gadoleic acid [Term] id: CHEBI:32422 name: gadelaidic acid def: "An icosenoic acid that has formula C20H38O2." [] synonym: "(9E)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-eicos-9-enoic acid" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=LQJBNNIYVWPHFW-VEVBIGFZDU" RELATED InChIKey [ChEBI:] synonym: "trans-Delta(9)-eicosenoic acid" RELATED [ChEBI:] xref: Beilstein:1727309 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030700 "LIPID MAPS instance" is_a: CHEBI:23902 ! icosenoic acid relationship: is_conjugate_acid_of CHEBI:32423 ! gadelaidate [Term] id: CHEBI:32423 name: gadelaidate def: "A very long-chain fatty acid anion that has formula C20H37O2." [] synonym: "(9E)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-eicos-9-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11+/fC20H37O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQJBNNIYVWPHFW-KXXKWBRCDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32422 ! gadelaidic acid [Term] id: CHEBI:32424 name: gadelaidoyl group synonym: "(9E)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-eicos-9-enoyl" RELATED [ChEBI:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] synonym: "gadelaidoyl" RELATED [ChEBI:] is_a: CHEBI:50480 ! icosenoyl group relationship: is_substituent_group_from CHEBI:32422 ! gadelaidic acid [Term] id: CHEBI:32425 name: gondoic acid def: "An icosenoic acid that has formula C20H38O2." [] synonym: "(11Z)-icos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-11-enoic acid" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-Delta(11)-eicosenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BITHHVVYSMSWAG-FATWVBSADE" RELATED InChIKey [ChEBI:] xref: Beilstein:1727313 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030085 "LIPID MAPS instance" is_a: CHEBI:23902 ! icosenoic acid relationship: is_conjugate_acid_of CHEBI:32426 ! gondoate [Term] id: CHEBI:32426 name: gondoate def: "A very long-chain fatty acid anion that has formula C20H37O2." [] synonym: "(11Z)-icos-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-11-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9-/fC20H37O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BITHHVVYSMSWAG-FISWDDKYDL" RELATED InChIKey [ChEBI:] xref: Beilstein:4449786 "Beilstein Registry Number" is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32425 ! gondoic acid [Term] id: CHEBI:32427 name: gondoyl group synonym: "(11Z)-icos-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-11-enoyl" RELATED [ChEBI:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] synonym: "gondoyl" RELATED [ChEBI:] is_a: CHEBI:50480 ! icosenoyl group relationship: is_substituent_group_from CHEBI:32425 ! gondoic acid [Term] id: CHEBI:32428 name: cetoleic acid def: "A docosenoic acid that has formula C22H42O2." [] synonym: "(11Z)-docos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-11-docosenoic acid" RELATED [ChemIDplus:] synonym: "(Z)-docos-11-enoic acid" RELATED [ChEBI:] synonym: "C22H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-11-docosenoic acid" RELATED [ChEBI:] synonym: "cis-Delta(11)-docosenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJDZDTDNIULJBE-JMMOHXMQDX" RELATED InChIKey [ChEBI:] xref: Beilstein:1728046 "Beilstein Registry Number" xref: ChemIDplus:1002-96-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01030088 "LIPID MAPS instance" is_a: CHEBI:36031 ! docosenoic acid relationship: is_conjugate_acid_of CHEBI:32429 ! cetoleate [Term] id: CHEBI:32429 name: cetoleate def: "A very long-chain fatty acid anion that has formula C22H41O2." [] synonym: "(11Z)-docos-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H41O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "cis-11-docosenoate" RELATED [ChEBI:] synonym: "InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/p-1/b12-11-/fC22H41O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJDZDTDNIULJBE-PYLZVOSXDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58950 ! very long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32428 ! cetoleic acid [Term] id: CHEBI:3243 name: butorphanol D-tartrate alt_id: CHEBI:176963 def: "The (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain." [] synonym: "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol D-(-)-tartrate" RELATED [ChemIDplus:] synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan D-(-)-tartrate" RELATED [ChEBI:] synonym: "17-(cyclobutylmethyl)morphinan-3,14-diol (2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-(cyclobutylmethyl)morphinan-3,14-diyl [S-(R*,R*)]-2,3-dihydroxysuccinate" RELATED [ChemIDplus:] synonym: "butorphanol (-)-tartrate" RELATED [ChEBI:] synonym: "butorphanol (S,S)-tartrate" RELATED [ChEBI:] synonym: "butorphanol D-tartrate" EXACT [ChEBI:] synonym: "C25H35NO8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1/f/h;7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GMTYREVWZXJPLF-UDFIXEBJDW" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1" RELATED SMILES [ChEBI:] xref: Beilstein:5234837 "Beilstein Registry Number" xref: ChemIDplus:58786-99-5 "CAS Registry Number" xref: DrugBank:DB00611 "DrugBank" xref: KEGG DRUG:58786-99-5 "CAS Registry Number" xref: KEGG DRUG:D00837 "KEGG DRUG" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:3242 ! butorphanol relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:59282 ! kappa-opioid receptor agonist [Term] id: CHEBI:32430 name: cetoleoyl group synonym: "(11Z)-docos-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H41O" RELATED FORMULA [ChEBI:] synonym: "cetoleoyl" RELATED [ChEBI:] synonym: "cis-11-docosenoyl" RELATED [ChEBI:] is_a: CHEBI:50479 ! docosenoyl group relationship: is_substituent_group_from CHEBI:32428 ! cetoleic acid [Term] id: CHEBI:32431 name: L-alaninate def: "An alaninate that has formula C3H6NO2." [] synonym: "(2S)-2-aminopropanoate" RELATED [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-DVPKBJKLDX" RELATED InChIKey [ChEBI:] synonym: "L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alanine anion" RELATED [JCBN:] xref: Beilstein:4126899 "Beilstein Registry Number" xref: Gmelin:324350 "Gmelin Registry Number" is_a: CHEBI:32439 ! alaninate relationship: is_conjugate_base_of CHEBI:16977 ! L-alanine relationship: is_enantiomer_of CHEBI:32435 ! D-alaninate [Term] id: CHEBI:32432 name: L-alaninium def: "An alaninium that has formula C3H8NO2." [] synonym: "(1S)-1-carboxyethanaminium" RELATED [IUPAC:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-YJFFXXHBDS" RELATED InChIKey [ChEBI:] synonym: "L-alanine cation" RELATED [JCBN:] synonym: "L-alaninium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:362664 "Gmelin Registry Number" is_a: CHEBI:32440 ! alaninium relationship: is_conjugate_acid_of CHEBI:16977 ! L-alanine relationship: is_enantiomer_of CHEBI:32436 ! D-alaninium [Term] id: CHEBI:32433 name: L-alanyl group synonym: "(2S)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ala-" RELATED [JCBN:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] synonym: "L-alanyl" RELATED [JCBN:] is_a: CHEBI:22280 ! alanyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32437 ! D-alanyl group relationship: is_substituent_group_from CHEBI:16977 ! L-alanine [Term] id: CHEBI:32434 name: L-alanino group synonym: "-Ala" RELATED [JCBN:] synonym: "[(1S)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "L-alanino" RELATED [JCBN:] is_a: CHEBI:22279 ! alanino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32438 ! D-alanino group relationship: is_substituent_group_from CHEBI:16977 ! L-alanine [Term] id: CHEBI:32435 name: D-alaninate def: "An alaninate that has formula C3H6NO2." [] synonym: "(2R)-2-aminopropanoate" RELATED [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alanine anion" RELATED [JCBN:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-UDENKVDRDO" RELATED InChIKey [ChEBI:] xref: Beilstein:4781244 "Beilstein Registry Number" xref: Gmelin:745914 "Gmelin Registry Number" is_a: CHEBI:32439 ! alaninate relationship: is_conjugate_base_of CHEBI:15570 ! D-alanine relationship: is_enantiomer_of CHEBI:32431 ! L-alaninate [Term] id: CHEBI:32436 name: D-alaninium def: "An alaninium that has formula C3H8NO2." [] synonym: "(1R)-1-carboxyethanaminium" RELATED [IUPAC:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-alanine cation" RELATED [JCBN:] synonym: "D-alaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-CGHRTBPGDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:32440 ! alaninium relationship: is_conjugate_acid_of CHEBI:15570 ! D-alanine relationship: is_enantiomer_of CHEBI:32432 ! L-alaninium [Term] id: CHEBI:32437 name: D-alanyl group synonym: "(2R)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] synonym: "D-Ala-" RELATED [JCBN:] synonym: "D-alanyl" RELATED [JCBN:] is_a: CHEBI:22280 ! alanyl group relationship: is_enantiomer_of CHEBI:32433 ! L-alanyl group relationship: is_substituent_group_from CHEBI:15570 ! D-alanine [Term] id: CHEBI:32438 name: D-alanino group synonym: "-D-Ala" RELATED [JCBN:] synonym: "[(1R)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "D-alanino" RELATED [JCBN:] is_a: CHEBI:22279 ! alanino group relationship: is_enantiomer_of CHEBI:32434 ! L-alanino group relationship: is_substituent_group_from CHEBI:15570 ! D-alanine [Term] id: CHEBI:32439 name: alaninate def: "An alpha-amino-acid anion that has formula C3H6NO2." [] synonym: "2-aminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alaninate" EXACT [JCBN:] synonym: "alanine anion" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-HKPAQYOGCY" RELATED InChIKey [ChEBI:] xref: Beilstein:3903719 "Beilstein Registry Number" xref: Gmelin:101040 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:16449 ! alanine [Term] id: CHEBI:32440 name: alaninium def: "An alpha-amino-acid cation that has formula C3H8NO2." [] synonym: "1-carboxyethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "alanine cation" RELATED [JCBN:] synonym: "alaninium" EXACT [JCBN:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-GAZRUKEVCR" RELATED InChIKey [ChEBI:] xref: Gmelin:362663 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:16449 ! alanine [Term] id: CHEBI:32441 name: alanine residue synonym: "alanine residue" EXACT [JCBN:] synonym: "alanyl" RELATED [ChEBI:] synonym: "C3H5NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:16449 ! alanine [Term] id: CHEBI:32442 name: L-cysteinate(1-) def: "A cysteinate(1-) that has formula C3H6NO2S." [] synonym: "(2R)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "(2R)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-PCCBBMINDZ" RELATED InChIKey [ChEBI:] synonym: "L-cysteinate(1-)" EXACT [JCBN:] synonym: "L-cysteine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-cysteine monoanion" RELATED [JCBN:] synonym: "N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4128886 "Beilstein Registry Number" xref: Gmelin:325857 "Gmelin Registry Number" is_a: CHEBI:32456 ! cysteinate(1-) relationship: is_conjugate_acid_of CHEBI:32443 ! L-cysteinate(2-) relationship: is_conjugate_base_of CHEBI:17561 ! L-cysteine relationship: is_conjugate_base_of CHEBI:35235 ! L-cysteine zwitterion relationship: is_enantiomer_of CHEBI:32449 ! D-cysteinate(1-) [Term] id: CHEBI:32443 name: L-cysteinate(2-) def: "A cysteinate(2-) that has formula C3H5NO2S." [] synonym: "(2R)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1/fC3H5NO2S/h7h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-PTVHOZJPDA" RELATED InChIKey [ChEBI:] synonym: "L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cysteinate(2-)" EXACT [JCBN:] synonym: "L-cysteine dianion" RELATED [JCBN:] synonym: "N[C@@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5921923 "Beilstein Registry Number" xref: Gmelin:325856 "Gmelin Registry Number" is_a: CHEBI:32457 ! cysteinate(2-) relationship: is_conjugate_base_of CHEBI:32442 ! L-cysteinate(1-) relationship: is_enantiomer_of CHEBI:32450 ! D-cysteinate(2-) [Term] id: CHEBI:32444 name: (methylsulfonyl)acetonitrile def: "A nitrile that has formula C3H5NO2S." [] synonym: "(methylsulfonyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTRKCAZUSJCQD-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "mesylacetonitrile" RELATED [ChemIDplus:] synonym: "methanesulfonylacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "methylsulfonylacetonitrile" RELATED [NIST Chemistry WebBook:] xref: Beilstein:969929 "Beilstein Registry Number" xref: ChemIDplus:2274-42-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2274-42-2 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:32445 name: L-cysteinium def: "A cysteinium that has formula C3H8NO2S." [] synonym: "(1R)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "(1R)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2S/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-GCMSPRCTDS" RELATED InChIKey [ChEBI:] synonym: "L-cysteine cation" RELATED [JCBN:] synonym: "L-cysteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cysteinium(1+)" RELATED [ChEBI:] xref: Gmelin:325860 "Gmelin Registry Number" is_a: CHEBI:32458 ! cysteinium relationship: is_conjugate_acid_of CHEBI:17561 ! L-cysteine relationship: is_conjugate_acid_of CHEBI:35235 ! L-cysteine zwitterion relationship: is_enantiomer_of CHEBI:32451 ! D-cysteinium [Term] id: CHEBI:32446 name: all-trans-neoxanthin alt_id: CHEBI:22344 alt_id: CHEBI:44249 alt_id: CHEBI:7517 def: "A neoxanthin that has formula C40H56O4." [] synonym: "(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "all-trans-Neoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGYAYSRVSAJXTE-MTYISEJWBQ" RELATED InChIKey [ChEBI:] synonym: "Neoxanthin" RELATED [KEGG COMPOUND:] xref: Beilstein:101197 "Beilstein Registry Number" xref: ChemIDplus:14660-91-4 "CAS Registry Number" xref: COMe:MOL000106 "COMe" xref: KEGG COMPOUND:14660-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C08606 "KEGG COMPOUND" xref: PDBeChem:NEX "PDBeChem" is_a: CHEBI:25501 ! neoxanthin [Term] id: CHEBI:32447 name: L-cysteinyl group synonym: "(2R)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] synonym: "Cys-" RELATED [JCBN:] synonym: "L-cysteinyl" RELATED [JCBN:] is_a: CHEBI:23511 ! cysteinyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32452 ! D-cysteinyl group relationship: is_substituent_group_from CHEBI:17561 ! L-cysteine [Term] id: CHEBI:32448 name: L-cysteino group synonym: "-Cys" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-mercaptoethyl]amino" RELATED [ChEBI:] synonym: "[(1R)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "L-cysteino" RELATED [JCBN:] is_a: CHEBI:32459 ! cysteino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32453 ! D-cysteino group relationship: is_substituent_group_from CHEBI:17561 ! L-cysteine [Term] id: CHEBI:32449 name: D-cysteinate(1-) def: "A cysteinate(1-) that has formula C3H6NO2S." [] synonym: "(2S)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "D-cysteinate(1-)" EXACT [JCBN:] synonym: "D-cysteine monoanion" RELATED [JCBN:] synonym: "hydrogen D-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-ZZVLZOMZDR" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1006156 "Gmelin Registry Number" is_a: CHEBI:32456 ! cysteinate(1-) relationship: is_conjugate_acid_of CHEBI:32450 ! D-cysteinate(2-) relationship: is_conjugate_base_of CHEBI:16375 ! D-cysteine relationship: is_conjugate_base_of CHEBI:35236 ! D-cysteine zwitterion relationship: is_enantiomer_of CHEBI:32442 ! L-cysteinate(1-) [Term] id: CHEBI:3245 name: butyl acrylate def: "An acrylate ester that has formula C7H12O2." [] synonym: "Butyl acrylate" EXACT [KEGG COMPOUND:] synonym: "butyl acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CQEYYJKEWSMYFG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "n-Butyl acrylate" RELATED [ChemIDplus:] synonym: "n-Butyl propenoate" RELATED [ChemIDplus:] xref: KEGG COMPOUND:141-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C10921 "KEGG COMPOUND" is_a: CHEBI:50424 ! acrylate ester [Term] id: CHEBI:32450 name: D-cysteinate(2-) def: "A cysteinate(2-) that has formula C3H5NO2S." [] synonym: "(2S)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "D-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cysteinate(2-)" EXACT [JCBN:] synonym: "D-cysteine dianion" RELATED [JCBN:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1/fC3H5NO2S/h7h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-XVIAWGBNDJ" RELATED InChIKey [ChEBI:] synonym: "N[C@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1342792 "Gmelin Registry Number" is_a: CHEBI:32457 ! cysteinate(2-) relationship: is_conjugate_base_of CHEBI:32449 ! D-cysteinate(1-) relationship: is_enantiomer_of CHEBI:32443 ! L-cysteinate(2-) [Term] id: CHEBI:32451 name: D-cysteinium def: "A cysteinium that has formula C3H8NO2S." [] synonym: "(1S)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "(1S)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "D-cysteine cation" RELATED [JCBN:] synonym: "D-cysteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2S/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-FEJREYHEDJ" RELATED InChIKey [ChEBI:] xref: Gmelin:363237 "Gmelin Registry Number" is_a: CHEBI:32458 ! cysteinium relationship: is_conjugate_acid_of CHEBI:16375 ! D-cysteine relationship: is_conjugate_acid_of CHEBI:35236 ! D-cysteine zwitterion relationship: is_enantiomer_of CHEBI:32445 ! L-cysteinium [Term] id: CHEBI:32452 name: D-cysteinyl group synonym: "(2S)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] synonym: "D-Cys-" RELATED [JCBN:] synonym: "D-cysteinyl" RELATED [JCBN:] is_a: CHEBI:23511 ! cysteinyl group relationship: is_enantiomer_of CHEBI:32447 ! L-cysteinyl group relationship: is_substituent_group_from CHEBI:16375 ! D-cysteine [Term] id: CHEBI:32453 name: D-cysteino group synonym: "-D-Cys" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-mercaptoethyl]amino" RELATED [ChEBI:] synonym: "[(1S)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "D-cysteino" RELATED [JCBN:] is_a: CHEBI:32459 ! cysteino group relationship: is_enantiomer_of CHEBI:32448 ! L-cysteino group [Term] id: CHEBI:32456 name: cysteinate(1-) def: "An alpha-amino-acid anion that has formula C3H6NO2S." [] synonym: "2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "cys(-)" RELATED [IUPAC:] synonym: "cysteinate(1-)" EXACT [JCBN:] synonym: "cysteine monoanion" RELATED [JCBN:] synonym: "hydrogen cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-MEMSQBCKCJ" RELATED InChIKey [ChEBI:] synonym: "NC(CS)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4128885 "Beilstein Registry Number" xref: Gmelin:363235 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:32457 ! cysteinate(2-) relationship: is_conjugate_base_of CHEBI:15356 ! cysteine relationship: is_conjugate_base_of CHEBI:35237 ! cysteine zwitterion [Term] id: CHEBI:32457 name: cysteinate(2-) def: "An alpha-amino-acid anion that has formula C3H5NO2S." [] synonym: "2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteinate(2-)" EXACT [JCBN:] synonym: "cysteine dianion" RELATED [JCBN:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/fC3H5NO2S/h7h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-XNVVQRRCCG" RELATED InChIKey [ChEBI:] synonym: "NC(C[S-])C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:49990 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:32456 ! cysteinate(1-) [Term] id: CHEBI:32458 name: cysteinium def: "An alpha-amino-acid cation that has formula C3H8NO2S." [] synonym: "1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "1-carboxy-2-sulfanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]C(CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "cysteine cation" RELATED [JCBN:] synonym: "cysteinium" EXACT [JCBN:] synonym: "H2cys(+)" RELATED [IUPAC:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/fC3H8NO2S/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-GRGBLQNVCH" RELATED InChIKey [ChEBI:] xref: Gmelin:325859 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:15356 ! cysteine relationship: is_conjugate_acid_of CHEBI:35237 ! cysteine zwitterion [Term] id: CHEBI:32459 name: cysteino group synonym: "(1-carboxy-2-mercaptoethyl)amino" RELATED [ChEBI:] synonym: "(1-carboxy-2-sulfanylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "cysteino" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15356 ! cysteine [Term] id: CHEBI:32460 name: cysteine residue synonym: "C3H5NOS" RELATED FORMULA [ChEBI:] synonym: "cysteine acid residue" RELATED [JCBN:] synonym: "cysteine residue" EXACT [JCBN:] synonym: "cysteinyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_conjugate_acid_of CHEBI:32461 ! cysteinate residue relationship: is_substituent_group_from CHEBI:15356 ! cysteine [Term] id: CHEBI:32461 name: cysteinate residue synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] synonym: "cysteinate residue" EXACT [JCBN:] is_a: CHEBI:35416 ! alpha-amino-acid residue anion relationship: is_conjugate_base_of CHEBI:32460 ! cysteine residue relationship: is_substituent_group_from CHEBI:32457 ! cysteinate(2-) [Term] id: CHEBI:32462 name: L-alpha-aspartyl group synonym: "(2S)-2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "Asp-" RELATED [JCBN:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "L-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspart-1-yl" RELATED [IUPAC:] is_a: CHEBI:22445 ! alpha-aspartyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32466 ! D-alpha-aspartyl group relationship: is_substituent_group_from CHEBI:17053 ! L-aspartic acid [Term] id: CHEBI:32464 name: L-aspartoyl group synonym: "(2S)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] synonym: "L-aspartoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22663 ! aspartoyl group relationship: is_enantiomer_of CHEBI:32468 ! D-aspartoyl group relationship: is_substituent_group_from CHEBI:17053 ! L-aspartic acid [Term] id: CHEBI:32465 name: L-asparto group synonym: "-Asp" RELATED [JCBN:] synonym: "[(1S)-1,2-dicarboxyethyl]amino" RELATED [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "L-asparto" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22662 ! asparto group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32469 ! D-asparto group relationship: is_substituent_group_from CHEBI:17053 ! L-aspartic acid [Term] id: CHEBI:32466 name: D-alpha-aspartyl group synonym: "(2R)-2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "D-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Asp-" RELATED [JCBN:] synonym: "D-aspart-1-yl" RELATED [IUPAC:] is_a: CHEBI:22445 ! alpha-aspartyl group relationship: is_enantiomer_of CHEBI:32462 ! L-alpha-aspartyl group [Term] id: CHEBI:32467 name: D-beta-aspartyl group synonym: "(3R)-3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "D-aspart-4-yl" RELATED [IUPAC:] synonym: "D-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22832 ! beta-aspartyl group relationship: is_enantiomer_of CHEBI:48098 ! L-beta-aspartyl group [Term] id: CHEBI:32468 name: D-aspartoyl group synonym: "(2R)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] synonym: "D-aspartoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22663 ! aspartoyl group relationship: is_enantiomer_of CHEBI:32464 ! L-aspartoyl group relationship: is_substituent_group_from CHEBI:17364 ! D-aspartic acid [Term] id: CHEBI:32469 name: D-asparto group synonym: "-D-Asp" RELATED [JCBN:] synonym: "[(1R)-1,2-dicarboxyethyl]amino" RELATED [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "D-asparto" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22662 ! asparto group relationship: is_enantiomer_of CHEBI:32465 ! L-asparto group [Term] id: CHEBI:32470 name: aspartic acid residue synonym: "aspartic acid residue" EXACT [JCBN:] synonym: "aspartic residue" RELATED [JCBN:] synonym: "C4H5NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_conjugate_acid_of CHEBI:32471 ! aspartate residue relationship: is_substituent_group_from CHEBI:22660 ! aspartic acid [Term] id: CHEBI:32471 name: aspartate residue synonym: "aspartate residue" EXACT [JCBN:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 ! alpha-amino-acid residue anion relationship: is_conjugate_base_of CHEBI:32470 ! aspartic acid residue relationship: is_substituent_group_from CHEBI:35391 ! aspartate(1-) [Term] id: CHEBI:32474 name: L-gamma-glutamyl group synonym: "(4S)-4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "5-L-glutamyl" RELATED [ChEBI:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "L-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-5-yl" RELATED [IUPAC:] is_a: CHEBI:24190 ! gamma-glutamyl group relationship: is_enantiomer_of CHEBI:32480 ! D-gamma-glutamyl group relationship: is_substituent_group_from CHEBI:16015 ! L-glutamic acid [Term] id: CHEBI:32475 name: L-glutamoyl group synonym: "(2S)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] synonym: "L-glutamoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24322 ! glutamoyl group relationship: is_enantiomer_of CHEBI:32481 ! D-glutamoyl group relationship: is_substituent_group_from CHEBI:16015 ! L-glutamic acid [Term] id: CHEBI:32479 name: D-alpha-glutamyl group synonym: "(2R)-2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "D-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glu-" RELATED [JCBN:] synonym: "D-glutam-1-yl" RELATED [IUPAC:] is_a: CHEBI:22453 ! alpha-glutamyl group relationship: is_enantiomer_of CHEBI:46855 ! L-alpha-glutamyl group relationship: is_substituent_group_from CHEBI:15966 ! D-glutamic acid relationship: is_substituent_group_from CHEBI:216265 ! 2-Amino-pentanedioic acid [Term] id: CHEBI:32480 name: D-gamma-glutamyl group synonym: "(4R)-4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "D-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutam-5-yl" RELATED [IUPAC:] is_a: CHEBI:24190 ! gamma-glutamyl group relationship: is_enantiomer_of CHEBI:32474 ! L-gamma-glutamyl group relationship: is_substituent_group_from CHEBI:15966 ! D-glutamic acid relationship: is_substituent_group_from CHEBI:216265 ! 2-Amino-pentanedioic acid [Term] id: CHEBI:32481 name: D-glutamoyl group synonym: "(2R)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] synonym: "D-glutamoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24322 ! glutamoyl group relationship: is_enantiomer_of CHEBI:32475 ! L-glutamoyl group relationship: is_substituent_group_from CHEBI:15966 ! D-glutamic acid relationship: is_substituent_group_from CHEBI:216265 ! 2-Amino-pentanedioic acid [Term] id: CHEBI:32482 name: D-glutamo group synonym: "-D-Glu" RELATED [IUPAC:] synonym: "[(1R)-1,3-dicarboxypropyl]amino" RELATED [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "D-glutamo" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24321 ! glutamo group relationship: is_enantiomer_of CHEBI:46854 ! L-glutamo group relationship: is_substituent_group_from CHEBI:15966 ! D-glutamic acid relationship: is_substituent_group_from CHEBI:216265 ! 2-Amino-pentanedioic acid [Term] id: CHEBI:32483 name: glutamic acid residue synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "glutamic acid residue" EXACT [JCBN:] synonym: "glutamic residue" RELATED [JCBN:] synonym: "glutamyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_conjugate_acid_of CHEBI:32484 ! glutamate residue relationship: is_substituent_group_from CHEBI:18237 ! glutamic acid [Term] id: CHEBI:32484 name: glutamate residue synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "glutamate residue" EXACT [JCBN:] is_a: CHEBI:35416 ! alpha-amino-acid residue anion relationship: is_conjugate_base_of CHEBI:32483 ! glutamic acid residue relationship: is_substituent_group_from CHEBI:14321 ! glutamate(1-) [Term] id: CHEBI:32485 name: L-rhodinose def: "A trideoxyhexose that has formula C6H12O3." [] synonym: "(4S,5S)-4,5-dihydroxyhexanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,6-trideoxy-L-threo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXIHHRIZGBRENI-WDSKDSINBU" RELATED InChIKey [ChEBI:] synonym: "rhodinose" RELATED [JCBN:] xref: Beilstein:5726765 "Beilstein Registry Number" is_a: CHEBI:50191 ! trideoxyhexose [Term] id: CHEBI:32486 name: L-phenylalaninate def: "A phenylalaninate that has formula C9H10NO2." [] synonym: "(2S)-2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1/fC9H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-VISPMOSNDN" RELATED InChIKey [ChEBI:] synonym: "L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-phenylalanine anion" RELATED [JCBN:] synonym: "N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4136718 "Beilstein Registry Number" xref: Gmelin:329084 "Gmelin Registry Number" is_a: CHEBI:32504 ! phenylalaninate relationship: is_conjugate_base_of CHEBI:17295 ! L-phenylalanine relationship: is_enantiomer_of CHEBI:32494 ! D-phenylalaninate [Term] id: CHEBI:32487 name: L-phenylalaninium def: "A phenylalaninium that has formula C9H12NO2." [] synonym: "(1S)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1/fC9H12NO2/h10-11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-WGOMQDTGDS" RELATED InChIKey [ChEBI:] synonym: "L-phenylalanine cation" RELATED [JCBN:] synonym: "L-phenylalaninium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32505 ! phenylalaninium relationship: is_conjugate_acid_of CHEBI:17295 ! L-phenylalanine relationship: is_enantiomer_of CHEBI:32495 ! D-phenylalaninium [Term] id: CHEBI:32488 name: sedoheptulosan def: "An anhydro sugar that has formula C7H12O6." [] synonym: "2,7-anhydro-beta-D-altro-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKUQBELMWYQKKJ-BNWJMWRWBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "sedoheptulosan" EXACT [JCBN:] xref: Beilstein:82003 "Beilstein Registry Number" is_a: CHEBI:22558 ! anhydro sugar relationship: has_functional_parent CHEBI:27520 ! beta-D-sedoheptulopyranose [Term] id: CHEBI:32491 name: solatriose def: "A trisaccharide that has formula C18H32O15." [] synonym: "alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rhap-(1->2)-[beta-D-Glcp-(1->3)]-D-Gal" RELATED [JCBN:] synonym: "C18H32O15" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+,16u,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNBZPOHDTUWNMW-SVBQZHILBU" RELATED InChIKey [ChEBI:] synonym: "O-6-Deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-D-galactose" RELATED [ChemIDplus:] synonym: "solanine" RELATED [KEGG GLYCAN:] synonym: "solasonine" RELATED [KEGG GLYCAN:] synonym: "solatriose" EXACT [KEGG GLYCAN:] xref: ChemIDplus:528-40-5 "CAS Registry Number" xref: KEGG GLYCAN:G00267 "KEGG GLYCAN" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:324935 name: fumagillol alt_id: CHEBI:48636 synonym: "[H][C@@]1([C@H](OC)[C@H](O)CC[C@]11CO1)[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEVCTNCUIVEQOY-JQOWZUPLBK" RELATED InChIKey [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:32494 name: D-phenylalaninate def: "A phenylalaninate that has formula C9H10NO2." [] synonym: "(2R)-2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "D-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-phenylalanine anion" RELATED [JCBN:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1/fC9H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-ILWGHREXDI" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5740552 "Beilstein Registry Number" xref: Gmelin:746993 "Gmelin Registry Number" is_a: CHEBI:32504 ! phenylalaninate relationship: is_conjugate_base_of CHEBI:16998 ! D-phenylalanine relationship: is_enantiomer_of CHEBI:32486 ! L-phenylalaninate [Term] id: CHEBI:32495 name: D-phenylalaninium def: "A phenylalaninium that has formula C9H12NO2." [] synonym: "(1R)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "D-phenylalanine cation" RELATED [JCBN:] synonym: "D-phenylalaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1/fC9H12NO2/h10-11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-XFBJNTFVDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:32505 ! phenylalaninium relationship: is_conjugate_acid_of CHEBI:16998 ! D-phenylalanine relationship: is_enantiomer_of CHEBI:32487 ! L-phenylalaninium [Term] id: CHEBI:32496 name: L-phenylalanyl group synonym: "(2S)-2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] synonym: "L-phenylalanyl" RELATED [JCBN:] synonym: "Phe-" RELATED [JCBN:] is_a: CHEBI:25987 ! phenylalanyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32500 ! D-phenylalanyl group relationship: is_substituent_group_from CHEBI:17295 ! L-phenylalanine [Term] id: CHEBI:32497 name: thioacetamide synonym: "Acetothioamide" RELATED [ChemIDplus:] synonym: "C2H5NS" RELATED FORMULA [ChemIDplus:] synonym: "CC(N)=S" RELATED SMILES [ChEBI:] synonym: "ethanethioamide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUKQRDCYNOVPGJ-ZZOWFUDICD" RELATED InChIKey [ChEBI:] synonym: "TAA" RELATED [NIST Chemistry WebBook:] synonym: "Thiacetamide" RELATED [ChemIDplus:] synonym: "Thioacetimidic acid" RELATED [ChemIDplus:] synonym: "Thioactamide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:506006 "Beilstein Registry Number" xref: ChemIDplus:62-55-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:32499 name: amineptine alt_id: CHEBI:276014 def: "A carbocyclic fatty acid that has formula C22H27NO2." [] synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Amineptin" RELATED [ChemIDplus:] synonym: "amineptine" RELATED INN [ChemIDplus:] synonym: "amineptino" RELATED INN [ChemIDplus:] synonym: "amineptinum" RELATED INN [ChemIDplus:] synonym: "C22H27NO2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONNOFKFOZAJDHT-LQFNOIFHCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:2170218 "Beilstein Registry Number" xref: ChemIDplus:57574-09-1 "CAS Registry Number" xref: DrugBank:DB04836 "DrugBank" is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35744 ! carbocyclic fatty acid is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_parent_hydride CHEBI:35642 ! dibenzo[a,d][7]annulene [Term] id: CHEBI:32500 name: D-phenylalanyl group synonym: "(2R)-2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] synonym: "D-Phe-" RELATED [JCBN:] synonym: "D-phenylalanyl" RELATED [JCBN:] is_a: CHEBI:25987 ! phenylalanyl group relationship: is_enantiomer_of CHEBI:32496 ! L-phenylalanyl group relationship: is_substituent_group_from CHEBI:16998 ! D-phenylalanine [Term] id: CHEBI:32501 name: L-phenylalanino group synonym: "-Phe" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-phenylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "L-phenylalanino" RELATED [JCBN:] is_a: CHEBI:25986 ! phenylalanino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32502 ! D-phenylalanino group relationship: is_substituent_group_from CHEBI:17295 ! L-phenylalanine [Term] id: CHEBI:32502 name: D-phenylalanino group synonym: "-D-Phe" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-phenylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "D-phenylalanino" RELATED [JCBN:] is_a: CHEBI:25986 ! phenylalanino group relationship: is_enantiomer_of CHEBI:32501 ! L-phenylalanino group relationship: is_substituent_group_from CHEBI:16998 ! D-phenylalanine [Term] id: CHEBI:32503 name: phenylalanine residue synonym: "C9H9NO" RELATED FORMULA [ChEBI:] synonym: "phenylalanine residue" EXACT [JCBN:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:28044 ! phenylalanine [Term] id: CHEBI:32504 name: phenylalaninate def: "An alpha-amino-acid anion that has formula C9H10NO2." [] synonym: "2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/fC9H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-OQGBKPJKCW" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanine anion" RELATED [JCBN:] xref: Gmelin:329083 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:28044 ! phenylalanine [Term] id: CHEBI:32505 name: phenylalaninium def: "An alpha-amino-acid cation that has formula C9H12NO2." [] synonym: "1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "[NH3+]C(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/fC9H12NO2/h10-11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=COLNVLDHVKWLRT-ISMVWIHNCC" RELATED InChIKey [ChEBI:] synonym: "phenylalanine cation" RELATED [JCBN:] synonym: "phenylalaninium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:28044 ! phenylalanine [Term] id: CHEBI:32506 name: 4,4'-diaminodiphenylmethane alt_id: CHEBI:234513 def: "Diphenylmethane substituted at the 4-position of each benzene ring by an amino group." [] synonym: "4,4'-Diaminodiphenylmethane" EXACT [ChemIDplus:] synonym: "4,4'-Diphenylmethanediamine" RELATED [ChemIDplus:] synonym: "4,4'-Methylenebis(benzeneamine)" RELATED [ChemIDplus:] synonym: "4,4'-methylenedianiline" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-methylenedianiline" RELATED [ChEMBL:] synonym: "4-(4-aminobenzyl)aniline" RELATED [ChEMBL:] synonym: "Bis(4-aminophenyl)methane" RELATED [ChemIDplus:] synonym: "Bis(p-aminophenyl)methane" RELATED [ChemIDplus:] synonym: "C13H14N2" RELATED FORMULA [ChemIDplus:] synonym: "DADPM" RELATED [NIST Chemistry WebBook:] synonym: "DAPM" RELATED [NIST Chemistry WebBook:] synonym: "DDM" RELATED [NIST Chemistry WebBook:] synonym: "Dianilinomethane" RELATED [ChemIDplus:] synonym: "InChI=1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YBRVSVVVWCFQMG-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "MDA" RELATED [NIST Chemistry WebBook:] synonym: "Nc1ccc(Cc2ccc(N)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "p,p'-Diaminodiphenylmethane" RELATED [ChemIDplus:] synonym: "p,p'-Methylenedianiline" RELATED [ChemIDplus:] xref: Beilstein:474706 "Beilstein Registry Number" xref: ChEMBL:17482318 "PubMed citation" xref: ChEMBL:7265110 "PubMed citation" xref: ChemIDplus:101-77-9 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" is_a: CHEBI:33860 ! aromatic amine relationship: has_parent_hydride CHEBI:38884 ! diphenylmethane [Term] id: CHEBI:32507 name: glycinium def: "An alpha-amino-acid cation that has formula C2H6NO2." [] synonym: "[NH3+]CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C2H6NO2" RELATED FORMULA [ChEBI:] synonym: "carboxymethanaminium" RELATED [IUPAC:] synonym: "glycine cation" RELATED [JCBN:] synonym: "glycinium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2gly(+)" RELATED [IUPAC:] synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1/fC2H6NO2/h3-4H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-KOBQDDERCS" RELATED InChIKey [ChEBI:] synonym: "NH3(+)-CH2-COOH" RELATED [IUPAC:] xref: Gmelin:323509 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:15428 ! glycine [Term] id: CHEBI:32508 name: glycinate def: "An alpha-amino-acid anion that has formula C2H4NO2." [] synonym: "aminoacetate" RELATED [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "gly(-)" RELATED [IUPAC:] synonym: "glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycine anion" RELATED [JCBN:] synonym: "H2N-CH2-COO(-)" RELATED [IUPAC:] synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1/fC2H4NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-BSAKMDHXCK" RELATED InChIKey [ChEBI:] synonym: "NCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:1852023 "Beilstein Registry Number" xref: Gmelin:81890 "Gmelin Registry Number" xref: UM-BBD:c0559 "UM-BBD compID" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:15428 ! glycine [Term] id: CHEBI:32509 name: pirinixic acid def: "An aryl sulfide that has formula C14H14ClN3O2S." [] synonym: "((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid" RELATED [ChemIDplus:] synonym: "(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid" RELATED [ChemIDplus:] synonym: "({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14ClN3O2S" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)/f/h16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZRPDCCEHVWOJX-YSFRZULJCA" RELATED InChIKey [ChEBI:] synonym: "WY-14,643" RELATED [ChemIDplus:] xref: ChemIDplus:50892-23-4 "CAS Registry Number" is_a: CHEBI:35683 ! aryl sulfide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:32510 name: L-histidinate(1-) def: "A histidinate(1-) that has formula C6H8N3O2." [] synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m0/s1/fC6H8N3O2/h8H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-YWWWKVHRDQ" RELATED InChIKey [ChEBI:] synonym: "L-histidinate(1-)" EXACT [JCBN:] synonym: "L-histidine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-histidine monoanion" RELATED [JCBN:] synonym: "N[C@@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5434027 "Beilstein Registry Number" xref: Gmelin:328379 "Gmelin Registry Number" is_a: CHEBI:32529 ! histidinate(1-) relationship: is_conjugate_acid_of CHEBI:32511 ! L-histidinate(2-) relationship: is_conjugate_base_of CHEBI:15971 ! L-histidine relationship: is_enantiomer_of CHEBI:32523 ! D-histidinate(1-) [Term] id: CHEBI:32511 name: L-histidinate(2-) def: "A histidinate(2-) that has formula C6H7N3O2." [] synonym: "(2S)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m0/s1/fC6H7N3O2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRZMXZXJKNOLO-ZCVYLLSSDL" RELATED InChIKey [ChEBI:] synonym: "L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinate(2-)" EXACT [JCBN:] synonym: "L-histidine dianion" RELATED [JCBN:] synonym: "N[C@@H](Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5436298 "Beilstein Registry Number" xref: Gmelin:364419 "Gmelin Registry Number" is_a: CHEBI:32530 ! histidinate(2-) relationship: is_conjugate_base_of CHEBI:32510 ! L-histidinate(1-) relationship: is_enantiomer_of CHEBI:32524 ! D-histidinate(2-) [Term] id: CHEBI:32512 name: L-histidinium(2+) def: "A histidinium(2+) that has formula C6H11N3O2." [] synonym: "4-[(2S)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m0/s1/fC6H11N3O2/h7-10H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-YYEQSUGDDI" RELATED InChIKey [ChEBI:] synonym: "L-histidine dication" RELATED [JCBN:] synonym: "L-histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinium(2+)" EXACT [JCBN:] xref: Gmelin:1151903 "Gmelin Registry Number" is_a: CHEBI:32532 ! histidinium(2+) relationship: is_conjugate_acid_of CHEBI:32513 ! L-histidinium(1+) relationship: is_enantiomer_of CHEBI:32527 ! D-histidinium(2+) [Term] id: CHEBI:32513 name: L-histidinium(1+) def: "A histidinium(1+) that has formula C6H10N3O2." [] synonym: "(2S)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1/fC6H10N3O2/h7-9H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-YKTAYLBKDO" RELATED InChIKey [ChEBI:] synonym: "L-histidine monocation" RELATED [JCBN:] synonym: "L-histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinium(1+)" EXACT [JCBN:] xref: Gmelin:1245285 "Gmelin Registry Number" is_a: CHEBI:32531 ! histidinium(1+) relationship: is_conjugate_acid_of CHEBI:15971 ! L-histidine relationship: is_conjugate_base_of CHEBI:32512 ! L-histidinium(2+) relationship: is_enantiomer_of CHEBI:32526 ! D-histidinium(1+) [Term] id: CHEBI:32514 name: L-histidyl group synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] synonym: "His-" RELATED [JCBN:] synonym: "L-histidyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37906 ! histidyl group relationship: is_enantiomer_of CHEBI:32522 ! D-histidyl group relationship: is_substituent_group_from CHEBI:15971 ! L-histidine [Term] id: CHEBI:32515 name: N(2)-L-histidino group synonym: "-His" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-L-histidino" RELATED [JCBN:] synonym: "N(alpha)-L-histidino" RELATED [ChEBI:] is_a: CHEBI:24601 ! N(2)-histidino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32518 ! N(2)-D-histidino group relationship: is_substituent_group_from CHEBI:15971 ! L-histidine [Term] id: CHEBI:32516 name: N(pros)-L-histidino group synonym: "5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(pros)-L-histidino" RELATED [JCBN:] synonym: "N-pros-L-histidino" RELATED [JCBN:] is_a: CHEBI:32533 ! N(pros)-histidino group relationship: is_enantiomer_of CHEBI:32520 ! N(pros)-D-histidino group relationship: is_substituent_group_from CHEBI:15971 ! L-histidine [Term] id: CHEBI:32517 name: N(tele)-L-histidino group synonym: "4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(tele)-L-histidino" RELATED [JCBN:] synonym: "N-tele-L-histidino" RELATED [JCBN:] is_a: CHEBI:32534 ! N(tele)-histidino group relationship: is_enantiomer_of CHEBI:32521 ! N(tele)-D-histidino group relationship: is_substituent_group_from CHEBI:15971 ! L-histidine [Term] id: CHEBI:32518 name: N(2)-D-histidino group synonym: "-D-His" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-D-histidino" RELATED [JCBN:] synonym: "N(alpha)-D-histidino" RELATED [ChEBI:] is_a: CHEBI:24601 ! N(2)-histidino group relationship: is_enantiomer_of CHEBI:32515 ! N(2)-L-histidino group relationship: is_substituent_group_from CHEBI:27947 ! D-histidine [Term] id: CHEBI:32519 name: streptose def: "A deoxypentose that has formula C6H10O5." [] synonym: "5-deoxy-3-C-formyl-L-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMHIUKCEPXGTRP-HCWXCVPCBX" RELATED InChIKey [ChEBI:] synonym: "streptose" EXACT [JCBN:] xref: Beilstein:1240299 "Beilstein Registry Number" is_a: CHEBI:23635 ! deoxypentose relationship: has_functional_parent CHEBI:28480 ! L-lyxose [Term] id: CHEBI:32520 name: N(pros)-D-histidino group synonym: "5-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(pros)-D-histidino" RELATED [JCBN:] synonym: "N-pros-D-histidino" RELATED [JCBN:] is_a: CHEBI:32533 ! N(pros)-histidino group relationship: is_enantiomer_of CHEBI:32516 ! N(pros)-L-histidino group relationship: is_substituent_group_from CHEBI:27947 ! D-histidine [Term] id: CHEBI:32521 name: N(tele)-D-histidino group synonym: "4-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(tele)-D-histidino" RELATED [JCBN:] synonym: "N-tele-D-histidino" RELATED [JCBN:] is_a: CHEBI:32534 ! N(tele)-histidino group relationship: is_enantiomer_of CHEBI:32517 ! N(tele)-L-histidino group relationship: is_substituent_group_from CHEBI:27947 ! D-histidine [Term] id: CHEBI:32522 name: D-histidyl group synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] synonym: "D-His-" RELATED [JCBN:] synonym: "D-histidyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37906 ! histidyl group relationship: is_enantiomer_of CHEBI:32514 ! L-histidyl group relationship: is_substituent_group_from CHEBI:27947 ! D-histidine [Term] id: CHEBI:32523 name: D-histidinate(1-) def: "A histidinate(1-) that has formula C6H8N3O2." [] synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "D-histidinate(1-)" EXACT [JCBN:] synonym: "D-histidine monoanion" RELATED [JCBN:] synonym: "hydrogen D-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m1/s1/fC6H8N3O2/h8H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-QCWRKLTKDE" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:7251557 "Beilstein Registry Number" xref: Gmelin:774476 "Gmelin Registry Number" is_a: CHEBI:32529 ! histidinate(1-) relationship: is_conjugate_acid_of CHEBI:32524 ! D-histidinate(2-) relationship: is_conjugate_base_of CHEBI:27947 ! D-histidine relationship: is_enantiomer_of CHEBI:32510 ! L-histidinate(1-) [Term] id: CHEBI:32524 name: D-histidinate(2-) def: "A histidinate(2-) that has formula C6H7N3O2." [] synonym: "(2R)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "D-histidinate(2-)" EXACT [JCBN:] synonym: "D-histidine dianion" RELATED [JCBN:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m1/s1/fC6H7N3O2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRZMXZXJKNOLO-HGLDRNSXDN" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32530 ! histidinate(2-) relationship: is_conjugate_base_of CHEBI:32523 ! D-histidinate(1-) relationship: is_enantiomer_of CHEBI:32511 ! L-histidinate(2-) [Term] id: CHEBI:32525 name: trehalosamine def: "A glycosyl glycoside that has formula C12H23NO10." [] synonym: "2-amino-2-deoxy-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Trehalosamine" RELATED [ChemIDplus:] synonym: "alpha-D-Glucopyranosyl 2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C12H23NO10" RELATED FORMULA [ChemIDplus:] synonym: "Glcp-(1<->1)-alpha-D-GlcNp" RELATED [JCBN:] synonym: "InChI=1/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSVQUZOHQULZQP-OCEKCAHXBO" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Trehalosamine" EXACT [ChemIDplus:] xref: ChemIDplus:27208-79-3 "CAS Registry Number" is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:32526 name: D-histidinium(1+) def: "A histidinium(1+) that has formula C6H10N3O2." [] synonym: "(2R)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "[NH3+][C@H](Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "D-histidine monocation" RELATED [JCBN:] synonym: "D-histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-histidinium(1+)" EXACT [JCBN:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1/fC6H10N3O2/h7-9H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-XLQDQONNDK" RELATED InChIKey [ChEBI:] xref: Gmelin:279474 "Gmelin Registry Number" is_a: CHEBI:32531 ! histidinium(1+) relationship: is_conjugate_acid_of CHEBI:27947 ! D-histidine relationship: is_conjugate_base_of CHEBI:32527 ! D-histidinium(2+) relationship: is_enantiomer_of CHEBI:32513 ! L-histidinium(1+) [Term] id: CHEBI:32527 name: D-histidinium(2+) def: "A histidinium(2+) that has formula C6H11N3O2." [] synonym: "4-[(2R)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "[NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "D-histidine dication" RELATED [ChEBI:] synonym: "D-histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-histidinium(2+)" EXACT [JCBN:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m1/s1/fC6H11N3O2/h7-10H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-MFIHJIMDDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:32532 ! histidinium(2+) relationship: is_conjugate_acid_of CHEBI:32526 ! D-histidinium(1+) relationship: is_enantiomer_of CHEBI:32512 ! L-histidinium(2+) [Term] id: CHEBI:32528 name: turanose def: "A glycosylfructose that has formula C12H22O11." [] synonym: "3-O-alpha-D-glucopyranosyl-D-fructose" RELATED [JCBN:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-D-Glcp-(1->3)-D-Fru" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->3)-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChemIDplus:] synonym: "D-(+)-Turanose" RELATED [ChemIDplus:] synonym: "D-Turanose" RELATED [ChemIDplus:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RULSWEULPANCDV-PIXUTMIVBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:547-25-1 "CAS Registry Number" is_a: CHEBI:35378 ! glycosylfructose [Term] id: CHEBI:32529 name: histidinate(1-) def: "An alpha-amino-acid anion that has formula C6H8N3O2." [] synonym: "2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "histidinate(1-)" EXACT [JCBN:] synonym: "histidine anion" RELATED [JCBN:] synonym: "hydrogen histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/fC6H8N3O2/h8H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-ICRBWEJECL" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3959092 "Beilstein Registry Number" xref: Gmelin:364417 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:32530 ! histidinate(2-) relationship: is_conjugate_base_of CHEBI:27570 ! histidine [Term] id: CHEBI:32530 name: histidinate(2-) def: "An alpha-amino-acid anion that has formula C6H7N3O2." [] synonym: "2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "histidinate(2-)" EXACT [JCBN:] synonym: "histidine dianion" RELATED [JCBN:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/fC6H7N3O2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRZMXZXJKNOLO-VGTCSTJJCH" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1c[n-]cn1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:32529 ! histidinate(1-) [Term] id: CHEBI:32531 name: histidinium(1+) def: "An alpha-amino-acid cation that has formula C6H10N3O2." [] synonym: "2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "histidine monocation" RELATED [JCBN:] synonym: "histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "histidinium(1+)" EXACT [JCBN:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/fC6H10N3O2/h7-9H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-URUZGJOQCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:27570 ! histidine relationship: is_conjugate_base_of CHEBI:32532 ! histidinium(2+) [Term] id: CHEBI:32532 name: histidinium(2+) def: "An alpha-amino-acid cation that has formula C6H11N3O2." [] synonym: "4-(2-ammonio-2-carboxyethyl)-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "histidine dication" RELATED [JCBN:] synonym: "histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "histidinium(2+)" EXACT [JCBN:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/fC6H11N3O2/h7-10H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNDVDQJCIGZPNO-PTJDGRGLCE" RELATED InChIKey [ChEBI:] xref: Gmelin:1151904 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:32531 ! histidinium(1+) [Term] id: CHEBI:32533 name: N(pros)-histidino group synonym: "5-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(pros)-histidino" RELATED [JCBN:] synonym: "N-pros-histidino" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:27570 ! histidine [Term] id: CHEBI:32534 name: N(tele)-histidino group synonym: "4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N(tele)-histidino" RELATED [JCBN:] synonym: "N-tele-histidino" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:27570 ! histidine [Term] id: CHEBI:32535 name: histidine residue synonym: "C6H7N3O" RELATED FORMULA [ChEBI:] synonym: "histidine base residue" RELATED [JCBN:] synonym: "histidine residue" EXACT [JCBN:] synonym: "histidyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_conjugate_base_of CHEBI:32536 ! histidinium residue relationship: is_substituent_group_from CHEBI:27570 ! histidine [Term] id: CHEBI:32536 name: histidinium residue synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] synonym: "histidinium residue" EXACT [JCBN:] is_a: CHEBI:35415 ! alpha-amino-acid residue cation relationship: is_conjugate_acid_of CHEBI:32535 ! histidine residue relationship: is_substituent_group_from CHEBI:32531 ! histidinium(1+) [Term] id: CHEBI:32537 name: acosamine def: "An amino sugar that has formula C6H13NO3." [] synonym: "3-Amino-2,3,6-trideoxy-L-arabino-hexose" RELATED [ChemIDplus:] synonym: "3-amino-2,3,6-trideoxy-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJRFCZKZXBUNI-KVQBGUIXBS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41094-24-0 "CAS Registry Number" is_a: CHEBI:28963 ! amino sugar [Term] id: CHEBI:32538 name: bacillosamine def: "A glucosamine that has formula C6H14N2O3." [] synonym: "2,4-diamino-2,4,6-trideoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOKKJQVOZSYEJM-JGWLITMVBO" RELATED InChIKey [ChEBI:] is_a: CHEBI:24271 ! glucosamines is_a: CHEBI:50191 ! trideoxyhexose [Term] id: CHEBI:32539 name: daunosamine def: "A trideoxyhexose that has formula C6H13NO3." [] synonym: "3-Amino-2,3,6-trideoxy-L-lyxo-hexose" RELATED [ChemIDplus:] synonym: "3-amino-2,3,6-trideoxy-L-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJRFCZKZXBUNI-HCWXCVPCBX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26548-47-0 "CAS Registry Number" is_a: CHEBI:24586 ! hexosamine is_a: CHEBI:50191 ! trideoxyhexose [Term] id: CHEBI:32540 name: desosamine def: "An amino sugar that has formula C6H13NO3." [] synonym: "3,4,6-trideoxy-3-dimethylamino-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])([C@@]([H])(C)O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "D-xylo-Hexose, 3,4,6-trideoxy-3-(dimethylamino)-" RELATED [ChemIDplus:] synonym: "InChI=1/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTJCSBJRQLZNHE-CSMHCCOUBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2412240 "Beilstein Registry Number" xref: ChemIDplus:5779-39-5 "CAS Registry Number" is_a: CHEBI:28963 ! amino sugar [Term] id: CHEBI:32541 name: forosamine def: "A tetradeoxyhexose that has formula C8H17NO2." [] synonym: "(4S,5R)-4-(dimethylamino)-5-hydroxyhexanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,6-tetradeoxy-4-dimethylamino-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose" RELATED [ChemIDplus:] synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C8H17NO2" RELATED FORMULA [ChEBI:] synonym: "Forosamine" EXACT [ChemIDplus:] synonym: "InChI=1/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZGAAHDUAFVZSS-SFYZADRCBA" RELATED InChIKey [ChEBI:] xref: Beilstein:1702699 "Beilstein Registry Number" xref: ChemIDplus:18423-27-3 "CAS Registry Number" is_a: CHEBI:24586 ! hexosamine is_a: CHEBI:50530 ! tetradeoxyhexose [Term] id: CHEBI:32542 name: garosamine def: "An amino sugar that has formula C7H15NO4." [] synonym: "3-deoxy-4-C-methyl-3-methylamino-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)C(O)OC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "garosamine" EXACT [JCBN:] synonym: "InChI=1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXWORWYFOFDZLY-FYBJJZIIBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2411714 "Beilstein Registry Number" is_a: CHEBI:28963 ! amino sugar [Term] id: CHEBI:32543 name: kansosamine def: "A trideoxyhexose that has formula C8H17NO4." [] synonym: "4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose" RELATED [JCBN:] synonym: "4-amino-4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(O)[C@]([H])(N)[C@@](C)(O)[C@@]([H])(OC)C=O" RELATED SMILES [ChEBI:] synonym: "C8H17NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/t5-,6-,7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYVWNADPXPVZPS-XAMCCFCMBE" RELATED InChIKey [ChEBI:] is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:50191 ! trideoxyhexose [Term] id: CHEBI:32544 name: nicotinate alt_id: CHEBI:14650 alt_id: CHEBI:22851 alt_id: CHEBI:25530 def: "A pyridinemonocarboxylate that has formula C6H4NO2." [] synonym: "[O-]C(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "C6H4NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1/fC6H4NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVNIIMVLHYAWGP-OYBIQUSFCC" RELATED InChIKey [ChEBI:] synonym: "pyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3539722 "Beilstein Registry Number" xref: Gmelin:327384 "Gmelin Registry Number" is_a: CHEBI:38181 ! pyridinemonocarboxylate relationship: is_conjugate_base_of CHEBI:15940 ! nicotinic acid [Term] id: CHEBI:32547 name: 4-methylpyridine alt_id: CHEBI:116150 def: "A methylpyridine that has formula C6H7N." [] synonym: "4-Mepy" RELATED [IUPAC:] synonym: "4-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-picoline" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccncc1" RELATED SMILES [ChEBI:] synonym: "gamma-picoline" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FKNQCJSGGFJEIZ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "p-methylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "p-picoline" RELATED [NIST Chemistry WebBook:] xref: Beilstein:104586 "Beilstein Registry Number" xref: ChemIDplus:108-89-4 "CAS Registry Number" xref: Gmelin:2442 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-89-4 "CAS Registry Number" is_a: CHEBI:50414 ! methylpyridine [Term] id: CHEBI:32548 name: 2,6-dimethylpyridine alt_id: CHEBI:127770 def: "A methylpyridine that has formula C7H9N." [] synonym: "2,6-dimethylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-lutidine" RELATED [ChemIDplus:] synonym: "alpha,alpha'-dimethylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-lutidine" RELATED [NIST Chemistry WebBook:] synonym: "C7H9N" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OISVCGZHLKNMSJ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "lut" RELATED [IUPAC:] synonym: "lutidine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:105690 "Beilstein Registry Number" xref: ChemIDplus:108-48-5 "CAS Registry Number" xref: Gmelin:2863 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-48-5 "CAS Registry Number" is_a: CHEBI:25340 ! methylpyridines [Term] id: CHEBI:32549 name: epsilon-carotene def: "A cyclic carotene that has formula C40H56." [] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "epsilon,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=QABFXOMOOYWZLZ-JLTXGRSLBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2067410 "Beilstein Registry Number" is_a: CHEBI:35163 ! cyclic carotene [Term] id: CHEBI:32550 name: L-lysinate def: "A lysinate that has formula C6H13N2O2." [] synonym: "(2S)-2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1/fC6H13N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-YUADQFALDE" RELATED InChIKey [ChEBI:] synonym: "L-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysine anion" RELATED [JCBN:] synonym: "NCCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4383108 "Beilstein Registry Number" xref: Gmelin:327969 "Gmelin Registry Number" is_a: CHEBI:32563 ! lysinate relationship: is_conjugate_base_of CHEBI:18019 ! L-lysine relationship: is_enantiomer_of CHEBI:32556 ! D-lysinate [Term] id: CHEBI:32551 name: L-lysinium(1+) def: "A lysinium(1+) that has formula C6H15N2O2." [] synonym: "(2S)-2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "[NH3+]CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1/fC6H15N2O2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-OEVYGLOMDH" RELATED InChIKey [ChEBI:] synonym: "L-lysine monocation" RELATED [JCBN:] synonym: "L-lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysinium(1+)" EXACT [JCBN:] xref: Gmelin:1149956 "Gmelin Registry Number" is_a: CHEBI:32564 ! lysinium(1+) relationship: is_conjugate_acid_of CHEBI:18019 ! L-lysine relationship: is_conjugate_base_of CHEBI:32552 ! L-lysinium(2+) relationship: is_enantiomer_of CHEBI:32557 ! D-lysinium(1+) [Term] id: CHEBI:32552 name: L-lysinium(2+) def: "A lysinium(2+) that has formula C6H16N2O2." [] synonym: "(1S)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "[NH3+]CCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1/fC6H16N2O2/h7-9H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-HTAGRTQHDC" RELATED InChIKey [ChEBI:] synonym: "L-lysine dication" RELATED [JCBN:] synonym: "L-lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysinium(2+)" EXACT [JCBN:] xref: Gmelin:1068715 "Gmelin Registry Number" is_a: CHEBI:32565 ! lysinium(2+) relationship: is_conjugate_acid_of CHEBI:32551 ! L-lysinium(1+) relationship: is_enantiomer_of CHEBI:32558 ! D-lysinium(2+) [Term] id: CHEBI:32553 name: L-lysyl group synonym: "(2S)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "L-lysyl" RELATED [JCBN:] synonym: "Lys-" RELATED [JCBN:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37903 ! lysyl group relationship: is_enantiomer_of CHEBI:32559 ! D-lysyl group relationship: is_substituent_group_from CHEBI:18019 ! L-lysine [Term] id: CHEBI:32554 name: N(2)-L-lysino group synonym: "-Lys" RELATED [JCBN:] synonym: "[(1S)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-L-lysino" RELATED [JCBN:] synonym: "N(alpha)-L-lysino" RELATED [ChEBI:] is_a: CHEBI:32566 ! N(2)-lysino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32561 ! N(2)-D-lysino group relationship: is_substituent_group_from CHEBI:18019 ! L-lysine [Term] id: CHEBI:32555 name: N(6)-L-lysino group synonym: "[(5S)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "N(6)-L-lysino" RELATED [JCBN:] is_a: CHEBI:32567 ! N(6)-lysino group relationship: is_enantiomer_of CHEBI:32562 ! N(6)-D-lysino group relationship: is_substituent_group_from CHEBI:18019 ! L-lysine [Term] id: CHEBI:32556 name: D-lysinate def: "A lysinate that has formula C6H13N2O2." [] synonym: "(2R)-2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "D-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysine anion" RELATED [JCBN:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1/fC6H13N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-CFGWPZBXDY" RELATED InChIKey [ChEBI:] synonym: "NCCCC[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1484324 "Gmelin Registry Number" is_a: CHEBI:32563 ! lysinate relationship: is_conjugate_base_of CHEBI:16855 ! D-lysine relationship: is_enantiomer_of CHEBI:32550 ! L-lysinate [Term] id: CHEBI:32557 name: D-lysinium(1+) def: "A lysinium(1+) that has formula C6H15N2O2." [] synonym: "(2R)-2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "D-lysine monocation" RELATED [JCBN:] synonym: "D-lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysinium(1+)" EXACT [JCBN:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1/fC6H15N2O2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-RGTBZBERDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:32564 ! lysinium(1+) relationship: is_conjugate_acid_of CHEBI:16855 ! D-lysine relationship: is_conjugate_base_of CHEBI:32558 ! D-lysinium(2+) relationship: is_enantiomer_of CHEBI:32551 ! L-lysinium(1+) [Term] id: CHEBI:32558 name: D-lysinium(2+) def: "A lysinium(2+) that has formula C6H16N2O2." [] synonym: "(1R)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "[NH3+]CCCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "D-lysine dication" RELATED [JCBN:] synonym: "D-lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysinium(2+)" EXACT [JCBN:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1/fC6H16N2O2/h7-9H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-RRCUYNTNDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:32565 ! lysinium(2+) relationship: is_conjugate_acid_of CHEBI:32557 ! D-lysinium(1+) relationship: is_enantiomer_of CHEBI:32552 ! L-lysinium(2+) [Term] id: CHEBI:32559 name: D-lysyl group synonym: "(2R)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "D-Lys-" RELATED [JCBN:] synonym: "D-lysyl" RELATED [JCBN:] is_a: CHEBI:37903 ! lysyl group relationship: is_enantiomer_of CHEBI:32553 ! L-lysyl group relationship: is_substituent_group_from CHEBI:16855 ! D-lysine [Term] id: CHEBI:32561 name: N(2)-D-lysino group synonym: "-D-Lys" RELATED [ChEBI:] synonym: "[(1R)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-D-lysino" RELATED [JCBN:] synonym: "N(alpha)-D-lysino" RELATED [ChEBI:] is_a: CHEBI:32566 ! N(2)-lysino group relationship: is_enantiomer_of CHEBI:32554 ! N(2)-L-lysino group relationship: is_substituent_group_from CHEBI:16855 ! D-lysine [Term] id: CHEBI:32562 name: N(6)-D-lysino group synonym: "[(5R)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "N(6)-D-lysino" RELATED [JCBN:] is_a: CHEBI:32567 ! N(6)-lysino group relationship: is_enantiomer_of CHEBI:32555 ! N(6)-L-lysino group relationship: is_substituent_group_from CHEBI:16855 ! D-lysine [Term] id: CHEBI:32563 name: lysinate def: "An alpha-amino-acid anion that has formula C6H13N2O2." [] synonym: "2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/fC6H13N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-BCGQKJOHCT" RELATED InChIKey [ChEBI:] synonym: "lys(-)" RELATED [IUPAC:] synonym: "lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "lysine anion" RELATED [JCBN:] synonym: "NCCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:815095 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:25094 ! lysine [Term] id: CHEBI:32564 name: lysinium(1+) def: "An alpha-amino-acid cation that has formula C6H15N2O2." [] synonym: "2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "[NH3+]CCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-HCCMDSPLCQ" RELATED InChIKey [ChEBI:] synonym: "lysine monocation" RELATED [JCBN:] synonym: "lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "lysinium(1+)" EXACT [JCBN:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:25094 ! lysine relationship: is_conjugate_base_of CHEBI:32565 ! lysinium(2+) [Term] id: CHEBI:32565 name: lysinium(2+) def: "An alpha-amino-acid cation that has formula C6H16N2O2." [] synonym: "1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "[NH3+]CCCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/fC6H16N2O2/h7-9H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXKERNSBIXSRK-QFWCKKFCCC" RELATED InChIKey [ChEBI:] synonym: "lysine dication" RELATED [JCBN:] synonym: "lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "lysinium(2+)" EXACT [JCBN:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:32564 ! lysinium(1+) [Term] id: CHEBI:32566 name: N(2)-lysino group synonym: "(5-amino-1-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-lysino" RELATED [JCBN:] synonym: "N(alpha)-lysino" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:25094 ! lysine [Term] id: CHEBI:32567 name: N(6)-lysino group synonym: "(5-amino-5-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "N(6)-lysino" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:25094 ! lysine [Term] id: CHEBI:32568 name: lysine residue synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "lysine base residue" RELATED [JCBN:] synonym: "lysine residue" EXACT [JCBN:] synonym: "lysyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_conjugate_base_of CHEBI:32579 ! lysinium residue relationship: is_substituent_group_from CHEBI:25094 ! lysine [Term] id: CHEBI:32569 name: mycaminose def: "A deoxyglucose that has formula C8H17NO4." [] synonym: "3,6-Dideoxy-3-(dimethylamino)-D-glucose" RELATED [ChemIDplus:] synonym: "3,6-dideoxy-3-dimethylamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C8H17NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/t5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJUPCLYLISRDRA-ULAWRXDQBB" RELATED InChIKey [ChEBI:] synonym: "Mycaminose" EXACT [ChemIDplus:] xref: Beilstein:1707593 "Beilstein Registry Number" xref: ChemIDplus:519-21-1 "CAS Registry Number" is_a: CHEBI:23623 ! deoxyglucose is_a: CHEBI:24271 ! glucosamines [Term] id: CHEBI:32570 name: mycosamine def: "A mannosamine that has formula C6H13NO4." [] synonym: "3-amino-3,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Amino-3-desoxy-D-rhamnose" RELATED [ChemIDplus:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTSSDPFTHGBSDX-KVTDHHQDBU" RELATED InChIKey [ChEBI:] synonym: "Mycosamin" RELATED [ChemIDplus:] xref: ChemIDplus:527-38-8 "CAS Registry Number" is_a: CHEBI:25166 ! mannosamine is_a: CHEBI:33983 ! deoxymannose [Term] id: CHEBI:32571 name: perosamine def: "A mannosamine that has formula C6H13NO4." [] synonym: "4-Amino-4,6-dideoxy-D-mannose" RELATED [ChemIDplus:] synonym: "4-amino-4,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEHGPSGGFKLPTD-KVTDHHQDBX" RELATED InChIKey [ChEBI:] synonym: "Perosamine" EXACT [ChemIDplus:] xref: Beilstein:5729806 "Beilstein Registry Number" xref: ChemIDplus:31348-80-8 "CAS Registry Number" is_a: CHEBI:25166 ! mannosamine is_a: CHEBI:33983 ! deoxymannose [Term] id: CHEBI:32572 name: pneumosamine def: "A dideoxyhexose that has formula C6H13NO4." [] synonym: "2-amino-2,6-dideoxy-D-talose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTBYIQWZAVDRHA-ARQDHWQXBQ" RELATED InChIKey [ChEBI:] synonym: "Pneumosamine" EXACT [JCBN:] xref: Beilstein:2935423 "Beilstein Registry Number" is_a: CHEBI:23703 ! dideoxyhexose is_a: CHEBI:28963 ! amino sugar [Term] id: CHEBI:32573 name: purpurosamine C def: "A tetradeoxyhexose that has formula C6H14N2O2." [] synonym: "2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZCTFCTOCLUJR-RITPCOANBI" RELATED InChIKey [ChEBI:] synonym: "Purpurosamine C" EXACT [JCBN:] is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:50530 ! tetradeoxyhexose [Term] id: CHEBI:32574 name: D-rhodosamine def: "A trideoxyhexose that has formula C8H17NO3." [] synonym: "2,3,6-Trideoxy-3-dimethylamino-D-lyxo-hexopyranose" RELATED [ChemIDplus:] synonym: "2,3,6-trideoxy-3-dimethylamino-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C8H17NO3" RELATED FORMULA [ChemIDplus:] synonym: "D-Rhodosamine" EXACT [ChemIDplus:] synonym: "InChI=1/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMUYJHSRMOORHK-PRJMDXOYBU" RELATED InChIKey [ChEBI:] xref: Beilstein:2433032 "Beilstein Registry Number" xref: ChemIDplus:30636-50-1 "CAS Registry Number" is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:50191 ! trideoxyhexose [Term] id: CHEBI:32575 name: L-arcanose def: "A deoxygulose that has formula C8H16O4." [] synonym: "2,6-dideoxy-3-C-methyl-3-O-methyl-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@@](C)(OC)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C8H16O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJSDVNKVGFVAQU-XLPZGREQBM" RELATED InChIKey [ChEBI:] xref: Beilstein:1905374 "Beilstein Registry Number" is_a: CHEBI:50463 ! deoxygulose [Term] id: CHEBI:32576 name: boivinose def: "A dideoxyhexose that has formula C6H12O4." [] synonym: "2,6-dideoxy-D-gulose" RELATED [JCBN:] synonym: "2,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@@]([H])(O)CC=O" RELATED SMILES [ChEBI:] synonym: "Boivinose" EXACT [JCBN:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "D-boivinose" RELATED [ChEBI:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFRNGYBHLBCMB-SRQIZXRXBE" RELATED InChIKey [ChEBI:] xref: Beilstein:1721557 "Beilstein Registry Number" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:32577 name: isolevoglucosenone def: "A deoxyketohexose that has formula C6H6O3." [] synonym: "(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCOGJKFAVXDKBI-PHDIDXHHBM" RELATED InChIKey [ChEBI:] synonym: "Isolevoglucosenone" EXACT [JCBN:] synonym: "O=C1C=C[C@@H]2OC[C@H]1O2" RELATED SMILES [ChEBI:] xref: Beilstein:5329737 "Beilstein Registry Number" is_a: CHEBI:22557 ! anhydrohexose is_a: CHEBI:24965 ! deoxyketohexose [Term] id: CHEBI:32579 name: lysinium residue synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "lysinium residue" EXACT [JCBN:] is_a: CHEBI:35415 ! alpha-amino-acid residue cation relationship: is_conjugate_acid_of CHEBI:32568 ! lysine residue relationship: is_substituent_group_from CHEBI:32564 ! lysinium(1+) [Term] id: CHEBI:32581 name: hexaaquacalcium(2+) def: "A calcium coordination entity that has formula CaH12O6." [] synonym: "[Ca(OH2)6](2+)" RELATED [MolBase:] synonym: "[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "CaH12O6" RELATED FORMULA [ChEBI:] synonym: "CALCIUM ION, 6 WATERS COORDINATED" RELATED [PDBeChem:] synonym: "hexaaquacalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ca.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GXTAVUFVWOVBHJ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: MolBase:11 "MolBase" xref: PDBeChem:OC6 "PDBeChem" is_a: CHEBI:50132 ! calcium coordination entity [Term] id: CHEBI:32583 name: calcium sulfate dihydrate def: "A calcium salt that has formula CaH4O6S." [] synonym: "[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "CaH4O6S" RELATED FORMULA [ChEBI:] synonym: "calcium sulfate dihydrate" EXACT [IUPAC:] synonym: "calcium sulfate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(II) sulfate, dihydrate (1:1:2)" RELATED [ChemIDplus:] synonym: "CaSO4.2H2O" RELATED [IUPAC:] synonym: "InChI=1/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2/fCa.O4S.2H2O/qm;-2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=PASHVRUKOFIRIK-XDIOFDCCCT" RELATED InChIKey [ChEBI:] synonym: "sulfuric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:] synonym: "sulfuric acid, calcium(2+) salt, dihydrate" RELATED [ChemIDplus:] xref: ChemIDplus:10101-41-4 "CAS Registry Number" xref: Gmelin:7487 "Gmelin Registry Number" is_a: CHEBI:35156 ! calcium salt is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:31346 ! calcium sulfate [Term] id: CHEBI:32584 name: calcium sulfate hemihydrate def: "A calcium salt that has formula Ca2H2S2O9." [] synonym: "2CaSO4.H2O" RELATED [IUPAC:] synonym: "[Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Ca2H2S2O9" RELATED FORMULA [ChEBI:] synonym: "calcium sulfate--water (2/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium sulphate hemihydrate" RELATED [ChEBI:] synonym: "Gipshalbhydrat" RELATED [ChEBI:] synonym: "gypsum hemihydrate" RELATED [ChemIDplus:] synonym: "InChI=1/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4/f2Ca.2O4S.H2O/q2m;2*-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMBKNNSYQHRCA-OGDYXPHJCS" RELATED InChIKey [ChEBI:] synonym: "plaster of Paris" RELATED [ChemIDplus:] xref: ChemIDplus:26499-65-0 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt is_a: CHEBI:35505 ! hydrate [Term] id: CHEBI:32585 name: 4-hydroxynon-2-enal def: "A hydroxyaldehyde that has formula C9H16O2." [] synonym: "4-Hydroxy-2,3-nonenal" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2-nonenal" RELATED [ChemIDplus:] synonym: "4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxynonenal" RELATED [ChemIDplus:] synonym: "[H]C(=CC=O)C(O)CCCCC" RELATED SMILES [ChEBI:] synonym: "C9H16O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JVJFIQYAHPMBBX-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29343-52-0 "CAS Registry Number" is_a: CHEBI:50413 ! hydroxyaldehyde is_a: CHEBI:51688 ! enal [Term] id: CHEBI:32586 name: sodium sulfate decahydrate def: "A hydrate that has formula Na2H20SO14." [] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "disodium sulfate decahydrate" RELATED [ChemIDplus:] synonym: "Glauber's salt" RELATED [ChemIDplus:] synonym: "Glaubersalz" RELATED [ChEBI:] synonym: "InChI=1/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2/f2Na.O4S.10H2O/q2m;-2;;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=RSIJVJUOQBWMIM-FRTIHHJACQ" RELATED InChIKey [ChEBI:] synonym: "Na2H20SO14" RELATED FORMULA [ChEBI:] synonym: "Na2SO4.10H2O" RELATED [IUPAC:] synonym: "sodium sulfate decahydrate" EXACT [IUPAC:] synonym: "sodium sulfate--water (1/10)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium sulphate decahydrate" RELATED [ChEBI:] xref: ChemIDplus:7727-73-3 "CAS Registry Number" xref: Gmelin:7902 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:32149 ! sodium sulfate [Term] id: CHEBI:32587 name: 2-hydroxybenzoyl-CoA synonym: "2-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTKKDFTVSNSVEE-FZLCGISXDX" RELATED InChIKey [ChEBI:] synonym: "o-hydroxybenzoyl-CoA" RELATED [ChEBI:] synonym: "salicoyl-CoA" RELATED [ChEBI:] synonym: "salicoyl-coenzyme A" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:16914 ! salicylic acid [Term] id: CHEBI:32588 name: potassium chloride def: "A metal chloride salt with a K(+) counterion." [] synonym: "[Cl-].[K+]" RELATED SMILES [ChEBI:] synonym: "[KCl]" RELATED [MolBase:] synonym: "ClK" RELATED FORMULA [ChEBI:] synonym: "InChI=1/ClH.K/h1H;/q;+1/p-1/fCl.K/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WCUXLLCKKVVCTQ-UHVCZDMOCF" RELATED InChIKey [ChEBI:] synonym: "Kaliumchlorid" RELATED [ChEBI:] synonym: "Kaon-Cl 10" RELATED BRAND_NAME [KEGG DRUG:] synonym: "KCl" RELATED [IUPAC:] synonym: "Klor-con" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Klotrix" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Monopotassium chloride" RELATED [DrugBank:] synonym: "muriate of potash" RELATED [NIST Chemistry WebBook:] synonym: "potassium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "sylvite" RELATED [ChEBI:] xref: ChemIDplus:7447-40-7 "CAS Registry Number" xref: DrugBank:DB00761 "DrugBank" xref: KEGG DRUG:D02060 "KEGG DRUG" xref: MolBase:881 "MolBase" xref: NIST Chemistry WebBook:7447-40-7 "CAS Registry Number" is_a: CHEBI:26218 ! potassium salt is_a: CHEBI:36093 ! inorganic chloride salt [Term] id: CHEBI:32589 name: potassium hydride def: "An alkali metal hydride that has formula HK." [] synonym: "[K][H]" RELATED SMILES [ChEBI:] synonym: "[KH]" RELATED [MolBase:] synonym: "HK" RELATED FORMULA [ChEBI:] synonym: "InChI=1/K.H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTTOTNSKUYCDAV-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Kaliumhydrid" RELATED [ChEBI:] synonym: "KH" RELATED [IUPAC:] synonym: "potassium hydride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7693-26-7 "CAS Registry Number" xref: MolBase:1663 "MolBase" xref: NIST Chemistry WebBook:7693-26-7 "CAS Registry Number" is_a: CHEBI:37760 ! alkali metal hydride [Term] id: CHEBI:3259 name: CCCP alt_id: CHEBI:474035 def: "A hydrazone that has formula C9H5ClN4." [] synonym: "(3-chlorophenyl)hydrazonomalononitrile" RELATED [ChemIDplus:] synonym: "[(3-chlorophenyl)hydrazono]malononitrile" RELATED [ChemIDplus:] synonym: "[(3-chlorophenyl)hydrazono]propanedinitrile" RELATED [ChemIDplus:] synonym: "C9H5ClN4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbonyl cyanide m-chlorophenyl hydrazone" RELATED [KEGG COMPOUND:] synonym: "carbonylcyanide-3-chlorophenylhydrazone" RELATED [ChemIDplus:] synonym: "CCCP" EXACT [KEGG COMPOUND:] synonym: "Clc1cccc(NN=C(C#N)C#N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGTJLJZQQFGTJD-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1842102 "Beilstein Registry Number" xref: ChemIDplus:555-60-2 "CAS Registry Number" xref: KEGG COMPOUND:555-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C11164 "KEGG COMPOUND" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38532 ! hydrazone relationship: has_functional_parent CHEBI:33189 ! hydrazonomalononitrile [Term] id: CHEBI:32590 name: barium sulfide def: "A barium molecular entity that has formula BaS." [] synonym: "[BaS]" RELATED [MolBase:] synonym: "[S--].[Ba++]" RELATED SMILES [ChEBI:] synonym: "barium sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium sulphide" RELATED [ChEBI:] synonym: "Bariumsulfid" RELATED [ChEBI:] synonym: "BaS" RELATED [IUPAC:] synonym: "BaS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Ba.S/q+2;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDPJFRMHVXWPT-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21109-95-5 "CAS Registry Number" xref: Gmelin:13627 "Gmelin Registry Number" xref: MolBase:596 "MolBase" xref: NIST Chemistry WebBook:21109-95-5 "CAS Registry Number" is_a: CHEBI:37133 ! barium molecular entity is_a: CHEBI:46718 ! sulfide salt [Term] id: CHEBI:32591 name: alpha-D-mannosyl-(1->3)-beta-D-mannosyl group synonym: "3-O-alpha-D-mannopyranosyl-beta-D-mannopyranosyl" RELATED [IUPAC:] synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-1,3-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:32592 name: barium dihydroxide def: "A barium hydroxide that has formula BaH2O2." [] synonym: "[OH-].[OH-].[Ba++]" RELATED SMILES [ChEBI:] synonym: "Aetzbaryt" RELATED [ChEBI:] synonym: "Ba(OH)2" RELATED [IUPAC:] synonym: "BaH2O2" RELATED FORMULA [ChEBI:] synonym: "barium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium hydroxide lime" RELATED [ChemIDplus:] synonym: "barium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Bariumhydroxid" RELATED [ChEBI:] synonym: "caustic baryta" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Ba.2H2O/h;2*1H2/q+2;;/p-2/fBa.2HO/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQPZNWPYLFFXCP-SRMYETJBCL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17194-00-2 "CAS Registry Number" xref: Gmelin:846955 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17194-00-2 "CAS Registry Number" is_a: CHEBI:35152 ! barium hydroxide [Term] id: CHEBI:32594 name: barium atom def: "An alkaline earth metal atom that has formula Ba." [] synonym: "56Ba" RELATED [IUPAC:] synonym: "[Ba]" RELATED SMILES [ChEBI:] synonym: "Ba" RELATED [IUPAC:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "bario" RELATED [ChEBI:] synonym: "Barium" RELATED [ChEBI:] synonym: "barium" RELATED [ChEBI:] synonym: "barium" EXACT IUPAC_NAME [IUPAC:] synonym: "baryum" RELATED [ChEBI:] synonym: "InChI=1/Ba.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBOSUMMMUSVEO-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: WebElements:Ba "WebElements" is_a: CHEBI:22313 ! alkaline earth metal atom [Term] id: CHEBI:32595 name: barium(0) def: "An elemental barium that has formula Ba." [] synonym: "[Ba]" RELATED SMILES [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "Ba(0)" RELATED [ChEBI:] synonym: "Ban" RELATED [IUPAC:] synonym: "barium" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(0)" EXACT [IUPAC:] synonym: "InChI=1/Ba.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBOSUMMMUSVEO-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-39-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-39-3 "CAS Registry Number" is_a: CHEBI:37134 ! elemental barium [Term] id: CHEBI:32596 name: calcium hydrogenphosphate def: "A calcium salt that has formula CaHO4P." [] synonym: "[Ca++].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "CaHO4P" RELATED FORMULA [ChEBI:] synonym: "CaHPO4" RELATED [IUPAC:] synonym: "calcium hydrogen phosphate" RELATED [ChemIDplus:] synonym: "calcium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium phosphate dibasic anhydrous" RELATED [ChemIDplus:] synonym: "dibasic calcium phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2/fCa.HO4P/h;1H/qm;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUFJGUQYACFECW-CQFNCNSYCG" RELATED InChIKey [ChEBI:] synonym: "monocalcium acid phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid, calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "secondary calcium phosphate" RELATED [ChemIDplus:] xref: ChemIDplus:7757-93-9 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt [Term] id: CHEBI:32598 name: calcium diphosphate def: "A calcium salt that has formula Ca2O7P2." [] synonym: "[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "Ca2O7P2" RELATED FORMULA [ChEBI:] synonym: "Ca2P2O7" RELATED [IUPAC:] synonym: "calcium diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium pyrophosphate" RELATED [ChEBI:] synonym: "diphosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "InChI=1/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4/f2Ca.O7P2/q2m;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JUNWLZAGQLJVLR-LSERRVPTCE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:35405-51-7 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt [Term] id: CHEBI:32599 name: magnesium sulfate def: "A magnesium salt that has formula MgO4S." [] synonym: "[Mg++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fMg.O4S/qm;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CSNNHWWHGAXBCP-QFTQQKCJCF" RELATED InChIKey [ChEBI:] synonym: "magnesium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Magnesium sulfate (1:1)" RELATED [ChemIDplus:] synonym: "magnesium sulfate anhydrous" RELATED [ChemIDplus:] synonym: "magnesium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(II) sulfate" RELATED [NIST Chemistry WebBook:] synonym: "Magnesiumsulfat" RELATED [ChEBI:] synonym: "MgO4S" RELATED FORMULA [ChEBI:] synonym: "MgSO4" RELATED [IUPAC:] xref: ChemIDplus:7487-88-9 "CAS Registry Number" xref: DrugBank:DB00653 "DrugBank" xref: NIST Chemistry WebBook:7487-88-9 "CAS Registry Number" is_a: CHEBI:33975 ! magnesium salt relationship: has_role CHEBI:35554 ! cardiovascular drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:32600 name: tetracene def: "A member of the tetracenes that has formula C18H12." [] synonym: "2,3-benzanthracene" RELATED [NIST Chemistry WebBook:] synonym: "benz[b]anthracene" RELATED [NIST Chemistry WebBook:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4ccccc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFLREYGFSNHWGE-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "naphthacene" RELATED [IUPAC:] synonym: "tetracene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1909299 "Beilstein Registry Number" xref: ChemIDplus:92-24-0 "CAS Registry Number" xref: Gmelin:306993 "Gmelin Registry Number" xref: NIST Chemistry WebBook:92-24-0 "CAS Registry Number" is_a: CHEBI:35297 ! acene is_a: CHEBI:51270 ! tetracenes [Term] id: CHEBI:32601 name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-beta-D-mannosyl group alt_id: CHEBI:21591 alt_id: CHEBI:7178 synonym: "2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04906 "KEGG COMPOUND" is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:32602 name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-D-mannosyl group alt_id: CHEBI:21592 alt_id: CHEBI:7179 synonym: "2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04934 "KEGG COMPOUND" is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:32603 name: diaquabis(L-histidine)copper(2+) def: "A copper coordination entity that has formula C12H22CuN6O6." [] synonym: "[H]N([H])[C@@H](Cc1cn([H])c[n+]1[H])C(=O)O[Cu](OC(=O)[C@H](Cc1cn([H])c[n+]1[H])N([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "C12H22CuN6O6" RELATED FORMULA [ChEBI:] synonym: "diaquabis(L-histidine)copper(2+)" EXACT [IUPAC:] synonym: "diaquabis(L-histidine)copper(II)" RELATED [IUPAC:] synonym: "diaquabis[(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoato]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C6H9N3O2.Cu.2H2O/c2*7-5(6(10)11)1-4-2-8-3-9-4;;;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);;2*1H2/q;;+2;;/t2*5-;;;/m00.../s1/f/h2*8-9H;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=PYEMDCXXTSMMBL-UOCMLEMLDP" RELATED InChIKey [ChEBI:] xref: Gmelin:1444304 "Gmelin Registry Number" is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:32604 name: L-isoleucinate def: "An isoleucinate that has formula C6H12NO2." [] synonym: "(2S,3S)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-HOBMYROADE" RELATED InChIKey [ChEBI:] synonym: "L-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-isoleucine anion" RELATED [JCBN:] xref: Beilstein:4660432 "Beilstein Registry Number" xref: Gmelin:1064207 "Gmelin Registry Number" is_a: CHEBI:32612 ! isoleucinate relationship: is_conjugate_base_of CHEBI:17191 ! L-isoleucine relationship: is_enantiomer_of CHEBI:32608 ! D-isoleucinate [Term] id: CHEBI:32605 name: L-isoleucinium def: "An isoleucinium that has formula C6H14NO2." [] synonym: "(1S,2S)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-ZJGIECNHDX" RELATED InChIKey [ChEBI:] synonym: "L-isoleucine cation" RELATED [JCBN:] synonym: "L-isoleucinium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32613 ! isoleucinium relationship: is_conjugate_acid_of CHEBI:17191 ! L-isoleucine relationship: is_enantiomer_of CHEBI:32609 ! D-isoleucinium [Term] id: CHEBI:32606 name: L-isoleucyl group synonym: "(2S,3S)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] synonym: "Ile-" RELATED [JCBN:] synonym: "L-isoleucyl" RELATED [JCBN:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37905 ! isoleucyl group relationship: is_enantiomer_of CHEBI:32610 ! D-isoleucyl group relationship: is_substituent_group_from CHEBI:17191 ! L-isoleucine [Term] id: CHEBI:32607 name: L-isoleucino group synonym: "-Ile" RELATED [JCBN:] synonym: "[(1S,2S)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "L-isoleucino" RELATED [JCBN:] is_a: CHEBI:32614 ! isoleucino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32611 ! D-isoleucino group relationship: is_substituent_group_from CHEBI:17191 ! L-isoleucine [Term] id: CHEBI:32608 name: D-isoleucinate def: "An isoleucinate that has formula C6H12NO2." [] synonym: "(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-isoleucine anion" RELATED [JCBN:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-YVOUYRKIDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:32612 ! isoleucinate relationship: is_conjugate_base_of CHEBI:27730 ! D-isoleucine relationship: is_enantiomer_of CHEBI:32604 ! L-isoleucinate [Term] id: CHEBI:32609 name: D-isoleucinium def: "An isoleucinium that has formula C6H14NO2." [] synonym: "(1R,2R)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-isoleucine cation" RELATED [JCBN:] synonym: "D-isoleucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m1/s1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-MZDNVNJXDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:32613 ! isoleucinium relationship: is_conjugate_acid_of CHEBI:27730 ! D-isoleucine relationship: is_enantiomer_of CHEBI:32605 ! L-isoleucinium [Term] id: CHEBI:32610 name: D-isoleucyl group synonym: "(2R,3R)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] synonym: "D-Ile-" RELATED [JCBN:] synonym: "D-isoleucyl" RELATED [JCBN:] is_a: CHEBI:37905 ! isoleucyl group relationship: is_enantiomer_of CHEBI:32606 ! L-isoleucyl group relationship: is_substituent_group_from CHEBI:27730 ! D-isoleucine [Term] id: CHEBI:32611 name: D-isoleucino group synonym: "-D-Ile" RELATED [JCBN:] synonym: "[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "D-isoleucino" RELATED [JCBN:] is_a: CHEBI:32614 ! isoleucino group relationship: is_enantiomer_of CHEBI:32607 ! L-isoleucino group relationship: is_substituent_group_from CHEBI:27730 ! D-isoleucine [Term] id: CHEBI:32612 name: isoleucinate def: "An alpha-amino-acid anion that has formula C6H12NO2." [] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "ile(-)" RELATED [IUPAC:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-QJFLEJLACR" RELATED InChIKey [ChEBI:] synonym: "isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "isoleucine anion" RELATED [JCBN:] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:] xref: Gmelin:101585 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:24898 ! isoleucine [Term] id: CHEBI:32613 name: isoleucinium def: "An alpha-amino-acid cation that has formula C6H14NO2." [] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "H2ile(+)" RELATED [IUPAC:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-FLGNMICQCP" RELATED InChIKey [ChEBI:] synonym: "isoleucine cation" RELATED [JCBN:] synonym: "isoleucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,2R)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] xref: Gmelin:1651827 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:24898 ! isoleucine [Term] id: CHEBI:32614 name: isoleucino group synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "isoleucino" RELATED [JCBN:] synonym: "rel-[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:24898 ! isoleucine [Term] id: CHEBI:32615 name: isoleucine residue synonym: "C6H11NO" RELATED FORMULA [ChEBI:] synonym: "isoleucine residue" EXACT [JCBN:] synonym: "isoleucyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:24898 ! isoleucine [Term] id: CHEBI:32616 name: azepane def: "A member of the azepanes that has formula C6H13N." [] synonym: "azepane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CCCNCC1" RELATED SMILES [ChEBI:] synonym: "C6H13N" RELATED FORMULA [ChEBI:] synonym: "hexahydro-1H-azepine" RELATED [NIST Chemistry WebBook:] synonym: "hexahydroazepine" RELATED [ChemIDplus:] synonym: "hexamethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "hexamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSIQJIWKELUFRJ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:1084 "Beilstein Registry Number" xref: ChemIDplus:111-49-9 "CAS Registry Number" xref: Gmelin:130604 "Gmelin Registry Number" xref: NIST Chemistry WebBook:111-49-9 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:46986 ! azepanes [Term] id: CHEBI:32617 name: (+)-aplasmomycin def: "A boron oxoanion that has formula C40H60BNaO14." [] synonym: "[Na+].[H][C@]12C[C@]([H])(OC(=O)[C@]3([H])O[B-]45O[C@@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@@H]6C)\\C=C\\C[C@@H](O)C(C)(C)[C@]6([H])CC[C@@H](C)[C@]3(O6)O4)[C@@]3(O[C@@]([H])(CC[C@H]3C)C(C)(C)[C@H](O)C\\C=C\\1)O5)[C@@H](C)O2" RELATED SMILES [ChEBI:] synonym: "aplasmomycin" RELATED [ChemIDplus:] synonym: "C40H60BNaO14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GEIYDRPAWIMINR-ZDKANEFWBX" RELATED InChIKey [ChEBI:] synonym: "sodium [(1R,2R,5S,6R,8S,9E,12R,14S,17R,18R,19R,22S,23R,25S,26E,29R,31S,34R)-12,29-dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,23,30,30,34-octamethyl-4,7,21,24,35,37-hexaoxapentacyclo[29.3.1.1(5,8).1(14,18).1(22,25)]octatriaconta-9,26-diene-3,20-dionato(4-)]borate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5801225 "Beilstein Registry Number" xref: ChemIDplus:61230-25-9 "CAS Registry Number" is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:33619 ! boron oxoanion [Term] id: CHEBI:32618 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-beta-D-mannosyl group alt_id: CHEBI:21584 alt_id: CHEBI:7171 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04880 "KEGG COMPOUND" is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:32619 name: L-leucinate def: "A leucinate that has formula C6H12NO2." [] synonym: "(2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-BNGFPBOODW" RELATED InChIKey [ChEBI:] synonym: "L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-leucine anion" RELATED [JCBN:] xref: Beilstein:3537983 "Beilstein Registry Number" xref: Gmelin:326784 "Gmelin Registry Number" is_a: CHEBI:32627 ! leucinate relationship: is_conjugate_base_of CHEBI:15603 ! L-leucine relationship: is_enantiomer_of CHEBI:32623 ! D-leucinate [Term] id: CHEBI:32620 name: L-leucinium def: "A leucinium that has formula C6H14NO2." [] synonym: "(1S)-1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-VCXUSRKEDE" RELATED InChIKey [ChEBI:] synonym: "L-leucine cation" RELATED [JCBN:] synonym: "L-leucinium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32628 ! leucinium relationship: is_conjugate_acid_of CHEBI:15603 ! L-leucine relationship: is_enantiomer_of CHEBI:32624 ! D-leucinium [Term] id: CHEBI:32621 name: L-leucyl group synonym: "(2S)-2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] synonym: "L-leucyl" RELATED [JCBN:] synonym: "Leu-" RELATED [JCBN:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37904 ! leucyl group relationship: is_enantiomer_of CHEBI:32625 ! D-leucyl group relationship: is_substituent_group_from CHEBI:15603 ! L-leucine [Term] id: CHEBI:32622 name: L-leucino group synonym: "-Leu" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "L-leucino" RELATED [JCBN:] is_a: CHEBI:32629 ! leucino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32626 ! D-leucino group relationship: is_substituent_group_from CHEBI:15603 ! L-leucine [Term] id: CHEBI:32623 name: D-leucinate def: "A leucinate that has formula C6H12NO2." [] synonym: "(2R)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-leucine anion" RELATED [JCBN:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-MSCXUYQMDI" RELATED InChIKey [ChEBI:] xref: Gmelin:533394 "Gmelin Registry Number" is_a: CHEBI:32627 ! leucinate relationship: is_conjugate_base_of CHEBI:28225 ! D-leucine relationship: is_enantiomer_of CHEBI:32619 ! L-leucinate [Term] id: CHEBI:32624 name: D-leucinium def: "A leucinium that has formula C6H14NO2." [] synonym: "(1R)-1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-leucine cation" RELATED [JCBN:] synonym: "D-leucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-QKXYJYRODQ" RELATED InChIKey [ChEBI:] xref: Gmelin:363610 "Gmelin Registry Number" is_a: CHEBI:32628 ! leucinium relationship: is_conjugate_acid_of CHEBI:28225 ! D-leucine relationship: is_enantiomer_of CHEBI:32620 ! L-leucinium [Term] id: CHEBI:32625 name: D-leucyl group synonym: "(2R)-2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] synonym: "D-Leu-" RELATED [JCBN:] synonym: "D-leucyl" RELATED [JCBN:] is_a: CHEBI:37904 ! leucyl group relationship: is_enantiomer_of CHEBI:32621 ! L-leucyl group relationship: is_substituent_group_from CHEBI:28225 ! D-leucine [Term] id: CHEBI:32626 name: D-leucino group synonym: "-D-Leu" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "D-leucino" RELATED [JCBN:] is_a: CHEBI:32629 ! leucino group relationship: is_enantiomer_of CHEBI:32622 ! L-leucino group relationship: is_substituent_group_from CHEBI:28225 ! D-leucine [Term] id: CHEBI:32627 name: leucinate def: "An alpha-amino-acid anion that has formula C6H12NO2." [] synonym: "2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-QJFLEJLACJ" RELATED InChIKey [ChEBI:] synonym: "leu(-)" RELATED [IUPAC:] synonym: "leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "leucine anion" RELATED [JCBN:] xref: Gmelin:101630 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:25017 ! leucine [Term] id: CHEBI:32628 name: leucinium def: "An alpha-amino-acid cation that has formula C6H14NO2." [] synonym: "1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "H2leu(+)" RELATED [IUPAC:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-FLGNMICQCH" RELATED InChIKey [ChEBI:] synonym: "leucine cation" RELATED [JCBN:] synonym: "leucinium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1651836 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:25017 ! leucine [Term] id: CHEBI:32629 name: leucino group synonym: "(1-carboxy-3-methylbutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "leucino" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:25017 ! leucine [Term] id: CHEBI:32630 name: leucine residue synonym: "C6H11NO" RELATED FORMULA [ChEBI:] synonym: "leucine residue" EXACT [JCBN:] synonym: "leucyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:25017 ! leucine [Term] id: CHEBI:32631 name: L-methioninate def: "A methioninate that has formula C5H10NO2S." [] synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1/fC5H10NO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-UPXOMRELDU" RELATED InChIKey [ChEBI:] synonym: "L-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine anion" RELATED [JCBN:] xref: Beilstein:4740675 "Beilstein Registry Number" xref: Gmelin:326566 "Gmelin Registry Number" is_a: CHEBI:32644 ! methioninate relationship: is_conjugate_base_of CHEBI:16643 ! L-methionine relationship: is_enantiomer_of CHEBI:32637 ! D-methioninate [Term] id: CHEBI:32632 name: L-methioninium def: "A methioninium that has formula C5H12NO2S." [] synonym: "(1S)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1/fC5H12NO2S/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-FCSNLCCADN" RELATED InChIKey [ChEBI:] synonym: "L-methionine cation" RELATED [JCBN:] synonym: "L-methioninium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1568767 "Gmelin Registry Number" is_a: CHEBI:32646 ! methioninium relationship: is_conjugate_acid_of CHEBI:16643 ! L-methionine relationship: is_enantiomer_of CHEBI:32638 ! D-methioninium [Term] id: CHEBI:32635 name: paracetamol sulfate def: "An aryl sulfate that has formula C8H9NO5S." [] synonym: "4-acetamidophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetaminophen sulfate" RELATED [ChemIDplus:] synonym: "acetaminophen sulfate ester" RELATED [ChemIDplus:] synonym: "C8H9NO5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(OS(O)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGTYILLPRJOVFY-FLKJISBTCW" RELATED InChIKey [ChEBI:] synonym: "N-(4-(sulfooxy)phenyl)acetamide" RELATED [ChemIDplus:] synonym: "N-acetyl-4-aminophenol sulfate" RELATED [ChemIDplus:] xref: Beilstein:6457132 "Beilstein Registry Number" xref: ChemIDplus:10066-90-7 "CAS Registry Number" is_a: CHEBI:37919 ! aryl sulfate relationship: has_functional_parent CHEBI:46195 ! paracetamol [Term] id: CHEBI:32636 name: acetaminophen O-beta-D-glucosiduronic acid alt_id: CHEBI:586423 def: "A beta-D-glucosiduronic acid that has formula C14H17NO8." [] synonym: "4-acetamidophenyl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetaminophen glucuronide" RELATED [ChemIDplus:] synonym: "C14H17NO8" RELATED FORMULA [COMe:] synonym: "CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1/f/h15,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=IPROLSVTVHAQLE-KLUQGPSZDR" RELATED InChIKey [ChEBI:] synonym: "Paracetamol glucuronide" RELATED [ChemIDplus:] xref: ChemIDplus:16110-10-4 "CAS Registry Number" is_a: CHEBI:15341 ! beta-D-glucosiduronic acid [Term] id: CHEBI:32637 name: D-methioninate def: "A methioninate that has formula C5H10NO2S." [] synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-methionine anion" RELATED [JCBN:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1/fC5H10NO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-TVHLTRIXDB" RELATED InChIKey [ChEBI:] xref: Gmelin:720123 "Gmelin Registry Number" is_a: CHEBI:32644 ! methioninate relationship: is_conjugate_base_of CHEBI:16867 ! D-methionine relationship: is_enantiomer_of CHEBI:32631 ! L-methioninate [Term] id: CHEBI:32638 name: D-methioninium def: "A methioninium that has formula C5H12NO2S." [] synonym: "(1R)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-methionine cation" RELATED [JCBN:] synonym: "D-methioninium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1/fC5H12NO2S/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-DPVMARFEDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:32646 ! methioninium relationship: is_conjugate_acid_of CHEBI:16867 ! D-methionine relationship: is_enantiomer_of CHEBI:32632 ! L-methioninium [Term] id: CHEBI:32639 name: acetaminophen glutathione conjugate def: "A glutathione derivative that has formula C18H24N4O8S." [] synonym: "3-(Glutathion-S-yl)acetaminophen" RELATED [ChemIDplus:] synonym: "AA-Glutathion" RELATED [ChemIDplus:] synonym: "AA-Gsh" RELATED [ChemIDplus:] synonym: "Acetaminophen glutathion" RELATED [ChemIDplus:] synonym: "C18H24N4O8S" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "Glutathione-S-acetaminophen conjugate" RELATED [ChemIDplus:] synonym: "InChI=1/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1/f/h20-22,26,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNAXGMNFCUWCI-XVXCXMAVDB" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-(5-acetamido-2-hydroxyphenyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24337 ! glutathione derivative relationship: has_functional_parent CHEBI:46195 ! paracetamol [Term] id: CHEBI:32640 name: D-methionyl group synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] synonym: "D-Met-" RELATED [JCBN:] synonym: "D-methionyl" RELATED [JCBN:] is_a: CHEBI:37902 ! methionyl group relationship: is_enantiomer_of CHEBI:49038 ! L-methionyl group relationship: is_substituent_group_from CHEBI:16867 ! D-methionine [Term] id: CHEBI:32641 name: D-methionino group synonym: "-D-Met" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "D-methionino" RELATED [JCBN:] is_a: CHEBI:25231 ! methionino group relationship: is_enantiomer_of CHEBI:49037 ! L-methionino group relationship: is_substituent_group_from CHEBI:16867 ! D-methionine [Term] id: CHEBI:32643 name: 5-acetamido-6-formamido-3-methyluracil def: "A formamidopyrimidine that has formula C8H10N4O4." [] synonym: "5-Acetylamino-6-formylamino-3-methyluracil" RELATED [ChemIDplus:] synonym: "AFMU" RELATED [ChemIDplus:] synonym: "C8H10N4O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Nc1[nH]c(=O)n(C)c(=O)c1NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N4O4/c1-4(14)10-6-5(9-3-13)7(15)12(2)8(16)11-6/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)/f/h9-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMZNATLGDSUWQP-WGAPVGRGCJ" RELATED InChIKey [ChEBI:] synonym: "N-(5-formamido-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:85438-96-6 "CAS Registry Number" is_a: CHEBI:38339 ! formamidopyrimidine relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:32644 name: methioninate def: "An alpha-amino-acid anion that has formula C5H10NO2S." [] synonym: "2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/fC5H10NO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-XOBHSNRRCV" RELATED InChIKey [ChEBI:] synonym: "met(-)" RELATED [IUPAC:] synonym: "methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methionine anion" RELATED [JCBN:] xref: Beilstein:3937270 "Beilstein Registry Number" xref: Gmelin:326565 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:16811 ! methionine [Term] id: CHEBI:32645 name: dextrorphan O-glucosiduronic acid synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-yl D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "C23H31NO7" RELATED FORMULA [ChEBI:] synonym: "dextrorphan O-glucuronide" RELATED [ChEBI:] synonym: "InChI=1/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22?,23+/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YQAUTKINOXBFCA-OKDYNRBWDN" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29133 ! dextrorphan [Term] id: CHEBI:32646 name: methioninium def: "An alpha-amino-acid cation that has formula C5H12NO2S." [] synonym: "1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "H2met(+)" RELATED [IUPAC:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/fC5H12NO2S/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEARJCKVFRZRR-QGAFQWAACS" RELATED InChIKey [ChEBI:] synonym: "methionine cation" RELATED [JCBN:] synonym: "methioninium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:326567 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:16811 ! methionine [Term] id: CHEBI:32648 name: methionine residue synonym: "C5H9NOS" RELATED FORMULA [ChEBI:] synonym: "methionine residue" EXACT [JCBN:] synonym: "methionyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:16811 ! methionine [Term] id: CHEBI:32649 name: N-hydroxy-4-aminobiphenyl O-glucuronide synonym: "1-O-([1,1'-biphenyl-4-yl]amino)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H19NO7/c20-13-14(21)16(17(23)24)25-18(15(13)22)26-19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-22H,(H,23,24)/t13-,14-,15+,16-,18-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMRVFYHUKNMTTC-AZMZGOAJDG" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-4-aminobiphenyl glucuronide" RELATED [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:1784 ! biphenyl-4-amine [Term] id: CHEBI:32650 name: L-asparaginate def: "An asparaginate that has formula C4H7N2O3." [] synonym: "(2S)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H7N2O3/h6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-KHDJUYKWDZ" RELATED InChIKey [ChEBI:] synonym: "L-asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-asparagine anion" RELATED [JCBN:] synonym: "N[C@@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6115348 "Beilstein Registry Number" xref: Gmelin:327371 "Gmelin Registry Number" is_a: CHEBI:32660 ! asparaginate relationship: is_conjugate_base_of CHEBI:17196 ! L-asparagine relationship: is_enantiomer_of CHEBI:32656 ! D-asparaginate [Term] id: CHEBI:32651 name: L-asparaginium def: "An asparaginium that has formula C4H9N2O3." [] synonym: "(1S)-3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1/fC4H9N2O3/h5,8H,6H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-NOTXPOKODA" RELATED InChIKey [ChEBI:] synonym: "L-asparagine cation" RELATED [JCBN:] synonym: "L-asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32661 ! asparaginium relationship: is_conjugate_acid_of CHEBI:17196 ! L-asparagine relationship: is_enantiomer_of CHEBI:32657 ! D-asparaginium [Term] id: CHEBI:32653 name: D-asparaginyl group synonym: "(2R)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] synonym: "D-Asp-" RELATED [JCBN:] synonym: "D-asparaginyl" RELATED [JCBN:] is_a: CHEBI:22656 ! asparaginyl group relationship: is_enantiomer_of CHEBI:50348 ! L-asparaginyl group relationship: is_substituent_group_from CHEBI:28159 ! D-asparagine [Term] id: CHEBI:32654 name: N(2)-L-asparagino group synonym: "-Asn" RELATED [JCBN:] synonym: "[(1S)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N(2)-L-asparagino" RELATED [JCBN:] synonym: "N(alpha)-L-asparagino" RELATED [ChEBI:] is_a: CHEBI:32662 ! N(2)-asparagino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32658 ! N(2)-D-asparagino group relationship: is_substituent_group_from CHEBI:17196 ! L-asparagine [Term] id: CHEBI:32655 name: N(4)-L-asparagino group synonym: "(3S)-3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N(4)-L-asparagino" RELATED [JCBN:] is_a: CHEBI:22655 ! N(4)-asparagino group relationship: is_enantiomer_of CHEBI:32659 ! N(4)-D-asparagino group relationship: is_substituent_group_from CHEBI:17196 ! L-asparagine [Term] id: CHEBI:32656 name: D-asparaginate def: "An asparaginate that has formula C4H7N2O3." [] synonym: "(2R)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "D-asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-asparagine anion" RELATED [JCBN:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1/fC4H7N2O3/h6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-JHLOFKFPDO" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:533547 "Gmelin Registry Number" is_a: CHEBI:32660 ! asparaginate relationship: is_conjugate_base_of CHEBI:28159 ! D-asparagine relationship: is_enantiomer_of CHEBI:32650 ! L-asparaginate [Term] id: CHEBI:32657 name: D-asparaginium def: "An asparaginium that has formula C4H9N2O3." [] synonym: "(1R)-3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "D-asparagine cation" RELATED [JCBN:] synonym: "D-asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m1/s1/fC4H9N2O3/h5,8H,6H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-QLIUKUBZDB" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32661 ! asparaginium relationship: is_conjugate_acid_of CHEBI:28159 ! D-asparagine relationship: is_enantiomer_of CHEBI:32651 ! L-asparaginium [Term] id: CHEBI:32658 name: N(2)-D-asparagino group synonym: "-D-Asn" RELATED [JCBN:] synonym: "[(1R)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N(2)-D-asparagino" RELATED [JCBN:] synonym: "N(alpha)-D-asparagino" RELATED [ChEBI:] is_a: CHEBI:32662 ! N(2)-asparagino group relationship: is_enantiomer_of CHEBI:32654 ! N(2)-L-asparagino group relationship: is_substituent_group_from CHEBI:28159 ! D-asparagine [Term] id: CHEBI:32659 name: N(4)-D-asparagino group synonym: "(3R)-3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N(4)-D-asparagino" RELATED [JCBN:] is_a: CHEBI:22655 ! N(4)-asparagino group relationship: is_enantiomer_of CHEBI:32655 ! N(4)-L-asparagino group relationship: is_substituent_group_from CHEBI:28159 ! D-asparagine [Term] id: CHEBI:32660 name: asparaginate def: "An alpha-amino-acid anion that has formula C4H7N2O3." [] synonym: "2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "asp(-)" RELATED [IUPAC:] synonym: "asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagine anion" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/fC4H7N2O3/h6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-LPPXYAKFCK" RELATED InChIKey [ChEBI:] synonym: "NC(CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:327370 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:22653 ! asparagine [Term] id: CHEBI:32661 name: asparaginium def: "An alpha-amino-acid cation that has formula C4H9N2O3." [] synonym: "3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "asparagine cation" RELATED [JCBN:] synonym: "asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "H2asp(+)" RELATED [IUPAC:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/fC4H9N2O3/h5,8H,6H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXYFEDJOCDNAF-JEXWJSEBCX" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:22653 ! asparagine [Term] id: CHEBI:32662 name: N(2)-asparagino group synonym: "(3-amino-1-carboxy-3-oxopropyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N(2)-asparagino" RELATED [JCBN:] synonym: "N(alpha)-asparagino" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:22653 ! asparagine [Term] id: CHEBI:32663 name: tamoxifen N-beta-D-glucosiduronic acid def: "A beta-D-glucosiduronic acid that has formula C32H38NO7." [] synonym: "C32H38NO7" RELATED FORMULA [ChEBI:] synonym: "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1/fC32H38NO7/h37H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFQQYJAYUAYES-WKQMCFODDW" RELATED InChIKey [ChEBI:] synonym: "N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N,N-dimethyl-beta-D-glucopyranuronosylaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tamoxifen N-glucuronide" RELATED [ChEBI:] is_a: CHEBI:15341 ! beta-D-glucosiduronic acid [Term] id: CHEBI:32664 name: asparagine residue synonym: "asparagine residue" EXACT [JCBN:] synonym: "asparaginyl" RELATED [ChEBI:] synonym: "C4H6N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:22653 ! asparagine [Term] id: CHEBI:32665 name: L-glutaminate def: "A glutaminate that has formula C5H9N2O3." [] synonym: "(2S)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H9N2O3/h7H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-MPSOUXCHDF" RELATED InChIKey [ChEBI:] synonym: "L-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamine anion" RELATED [JCBN:] synonym: "N[C@@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:327924 "Gmelin Registry Number" is_a: CHEBI:32678 ! glutaminate relationship: is_conjugate_base_of CHEBI:18050 ! L-glutamine relationship: is_enantiomer_of CHEBI:32672 ! D-glutaminate [Term] id: CHEBI:32666 name: L-glutaminium def: "A glutaminium that has formula C5H11N2O3." [] synonym: "(1S)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1/fC5H11N2O3/h6,9H,7H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-MJZFGWFZDF" RELATED InChIKey [ChEBI:] synonym: "L-glutamine cation" RELATED [JCBN:] synonym: "L-glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)CC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32679 ! glutaminium relationship: is_conjugate_acid_of CHEBI:18050 ! L-glutamine relationship: is_enantiomer_of CHEBI:32673 ! D-glutaminium [Term] id: CHEBI:32667 name: L-glutaminyl group synonym: "(2S)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] synonym: "Gln-" RELATED [JCBN:] synonym: "L-glutaminyl" RELATED [JCBN:] is_a: CHEBI:24320 ! glutaminyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32674 ! D-glutaminyl group relationship: is_substituent_group_from CHEBI:18050 ! L-glutamine [Term] id: CHEBI:32668 name: N(2)-L-glutamino group synonym: "-Gln" RELATED [JCBN:] synonym: "[(1S)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N(2)-L-glutamino" RELATED [JCBN:] synonym: "N(alpha)-L-glutamino" RELATED [ChEBI:] is_a: CHEBI:21816 ! N(2)-glutamino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32675 ! N(2)-D-glutamino group relationship: is_substituent_group_from CHEBI:18050 ! L-glutamine [Term] id: CHEBI:32669 name: N(5)-L-glutamino group synonym: "(4S)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N(5)-L-glutamino" RELATED [JCBN:] is_a: CHEBI:21847 ! N(5)-glutamino group relationship: is_enantiomer_of CHEBI:32676 ! N(5)-D-glutamino group relationship: is_substituent_group_from CHEBI:18050 ! L-glutamine [Term] id: CHEBI:32670 name: iminodimethanethiol def: "A dithiol that has formula C2H7NS2." [] synonym: "C2H7NS2" RELATED FORMULA [ChEBI:] synonym: "di(thiomethyl)amine" RELATED [ChEBI:] synonym: "HS-CH2-NH-CH2-SH" RELATED [ChEBI:] synonym: "iminodimethanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYHHBYNPBMDEF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "SCNCS" RELATED SMILES [ChEBI:] is_a: CHEBI:23853 ! dithiol [Term] id: CHEBI:32671 name: iminodimethanethiolate def: "A thiolate anion that has formula C2H5NS2." [] synonym: "(-)S-CH2-NH-CH2-S(-)" RELATED [ChEBI:] synonym: "[S-]CNC[S-]" RELATED SMILES [ChEBI:] synonym: "C2H5NS2" RELATED FORMULA [ChEBI:] synonym: "DTN" RELATED [COMe:] synonym: "iminodimethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2/fC2H5NS2/h4-5h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYHHBYNPBMDEF-ZMBVXITNCT" RELATED InChIKey [ChEBI:] xref: COMe:MOL000152 "COMe" is_a: CHEBI:50539 ! thiolate anion [Term] id: CHEBI:32672 name: D-glutaminate def: "A glutaminate that has formula C5H9N2O3." [] synonym: "(2R)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "D-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamine anion" RELATED [JCBN:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1/fC5H9N2O3/h7H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-UUVOOINEDM" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1342585 "Gmelin Registry Number" is_a: CHEBI:32678 ! glutaminate relationship: is_conjugate_base_of CHEBI:17061 ! D-glutamine relationship: is_enantiomer_of CHEBI:32665 ! L-glutaminate [Term] id: CHEBI:32673 name: D-glutaminium def: "A glutaminium that has formula C5H11N2O3." [] synonym: "(1R)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "D-glutamine cation" RELATED [JCBN:] synonym: "D-glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m1/s1/fC5H11N2O3/h6,9H,7H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-LDFRXNAEDW" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32679 ! glutaminium relationship: is_conjugate_acid_of CHEBI:17061 ! D-glutamine relationship: is_enantiomer_of CHEBI:32666 ! L-glutaminium [Term] id: CHEBI:32674 name: D-glutaminyl group synonym: "(2R)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] synonym: "D-Gln-" RELATED [JCBN:] synonym: "D-glutaminyl" RELATED [JCBN:] is_a: CHEBI:24320 ! glutaminyl group relationship: is_enantiomer_of CHEBI:32667 ! L-glutaminyl group relationship: is_substituent_group_from CHEBI:17061 ! D-glutamine [Term] id: CHEBI:32675 name: N(2)-D-glutamino group synonym: "-D-Gln" RELATED [ChEBI:] synonym: "[(1R)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N(2)-D-glutamino" RELATED [JCBN:] synonym: "N(alpha)-D-glutamino" RELATED [ChEBI:] is_a: CHEBI:21816 ! N(2)-glutamino group relationship: is_enantiomer_of CHEBI:32668 ! N(2)-L-glutamino group relationship: is_substituent_group_from CHEBI:17061 ! D-glutamine [Term] id: CHEBI:32676 name: N(5)-D-glutamino group synonym: "(4R)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N(5)-D-glutamino" RELATED [JCBN:] is_a: CHEBI:21847 ! N(5)-glutamino group relationship: is_enantiomer_of CHEBI:32669 ! N(5)-L-glutamino group relationship: is_substituent_group_from CHEBI:17061 ! D-glutamine [Term] id: CHEBI:32677 name: glutamine residue synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] synonym: "glutamine residue" EXACT [JCBN:] synonym: "glutaminyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:28300 ! glutamine [Term] id: CHEBI:32678 name: glutaminate def: "An alpha-amino-acid anion that has formula C5H9N2O3." [] synonym: "2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "gln(-)" RELATED [IUPAC:] synonym: "glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamine anion" RELATED [JCBN:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/fC5H9N2O3/h7H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-AULPAFQFCR" RELATED InChIKey [ChEBI:] synonym: "NC(CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:464703 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:28300 ! glutamine [Term] id: CHEBI:32679 name: glutaminium def: "An alpha-amino-acid cation that has formula C5H11N2O3." [] synonym: "4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "glutamine cation" RELATED [JCBN:] synonym: "glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2gln(+)" RELATED [IUPAC:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/fC5H11N2O3/h6,9H,7H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDXPYRJPNDTMRX-BLZVXVNJCP" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:28300 ! glutamine [Term] id: CHEBI:32681 name: L-argininate def: "An argininate that has formula C6H13N4O2." [] synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "(2S)-2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1/fC6H13N4O2/h8,10H,9H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-FTWMUFPUDA" RELATED InChIKey [ChEBI:] synonym: "L-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arginine anion" RELATED [JCBN:] synonym: "N[C@@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4745004 "Beilstein Registry Number" xref: Gmelin:329320 "Gmelin Registry Number" is_a: CHEBI:32695 ! argininate relationship: is_conjugate_base_of CHEBI:16467 ! L-arginine relationship: is_enantiomer_of CHEBI:32688 ! D-argininate [Term] id: CHEBI:32682 name: L-argininium(1+) alt_id: CHEBI:217028 def: "An argininium(1+) that has formula C6H15N4O2." [] synonym: "(2S)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1/fC6H15N4O2/h7,10H,8-9H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-NFLMJRDDDZ" RELATED InChIKey [ChEBI:] synonym: "L-arginine monocation" RELATED [JCBN:] synonym: "L-argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-argininium(1+)" EXACT [JCBN:] synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1345601 "Gmelin Registry Number" is_a: CHEBI:32696 ! argininium(1+) relationship: is_conjugate_acid_of CHEBI:16467 ! L-arginine relationship: is_conjugate_base_of CHEBI:32683 ! L-argininium(2+) relationship: is_enantiomer_of CHEBI:32689 ! D-argininium(1+) [Term] id: CHEBI:32683 name: L-argininium(2+) def: "An argininium(2+) that has formula C6H16N4O2." [] synonym: "[(1S)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1/fC6H16N4O2/h7,10-11H,8-9H2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-OSFVTEMEDB" RELATED InChIKey [ChEBI:] synonym: "L-arginine dication" RELATED [JCBN:] synonym: "L-argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-argininium(2+)" EXACT [JCBN:] synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4745613 "Beilstein Registry Number" is_a: CHEBI:32697 ! argininium(2+) relationship: is_conjugate_acid_of CHEBI:32682 ! L-argininium(1+) relationship: is_enantiomer_of CHEBI:32690 ! D-argininium(2+) [Term] id: CHEBI:32684 name: L-arginyl group synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "Arg-" RELATED [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] synonym: "L-arginyl" RELATED [JCBN:] is_a: CHEBI:22619 ! arginyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32691 ! D-arginyl group relationship: is_substituent_group_from CHEBI:16467 ! L-arginine [Term] id: CHEBI:32685 name: N(2)-L-arginino group synonym: "-Arg" RELATED [JCBN:] synonym: "[(1S)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-L-arginino" RELATED [JCBN:] synonym: "N(alpha)-L-arginino" RELATED [ChEBI:] is_a: CHEBI:32698 ! N(2)-arginino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32693 ! N(2)-D-arginino group relationship: is_substituent_group_from CHEBI:16467 ! L-arginine [Term] id: CHEBI:32686 name: N(omega)-L-arginino group synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N'-[(4S)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-[(4S)-4-amino-4-carboxybutyl]guanidino" RELATED [ChEBI:] synonym: "N(omega)-L-arginino" RELATED [JCBN:] is_a: CHEBI:22618 ! N(omega)-arginino group relationship: is_enantiomer_of CHEBI:32694 ! N(omega)-D-arginino group relationship: is_substituent_group_from CHEBI:16467 ! L-arginine [Term] id: CHEBI:32687 name: piperonyl butoxide def: "A benzodioxole that has formula C19H30O5." [] synonym: "(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether" RELATED [NIST Chemistry WebBook:] synonym: "(butylcarbityl)(6-propylpiperonyl)ether" RELATED [ChemIDplus:] synonym: "2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether" RELATED [ChemIDplus:] synonym: "5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole" RELATED [NIST Chemistry WebBook:] synonym: "5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "6-propylpiperonyl butyl diethylene glycol ether" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(2-(2-n-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "butyl carbitol 6-propylpiperonyl ether" RELATED [ChemIDplus:] synonym: "C19H30O5" RELATED FORMULA [ChemIDplus:] synonym: "CCCCOCCOCCOCc1cc2OCOc2cc1CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FIPWRIJSWJWJAI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:288063 "Beilstein Registry Number" xref: ChemIDplus:51-03-6 "CAS Registry Number" xref: NIST Chemistry WebBook:51-03-6 "CAS Registry Number" is_a: CHEBI:38298 ! benzodioxoles relationship: has_role CHEBI:25943 ! pesticide synergist [Term] id: CHEBI:32688 name: D-argininate def: "An argininate that has formula C6H13N4O2." [] synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "D-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arginine anion" RELATED [JCBN:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m1/s1/fC6H13N4O2/h8,10H,9H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-GIYIWXTRDR" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32695 ! argininate relationship: is_conjugate_base_of CHEBI:15816 ! D-arginine relationship: is_enantiomer_of CHEBI:32681 ! L-argininate [Term] id: CHEBI:32689 name: D-argininium(1+) def: "An argininium(1+) that has formula C6H15N4O2." [] synonym: "(2R)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "D-arginine monocation" RELATED [JCBN:] synonym: "D-argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-argininium(1+)" EXACT [JCBN:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1/fC6H15N4O2/h7,10H,8-9H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-KXSYWUDODC" RELATED InChIKey [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1345600 "Gmelin Registry Number" is_a: CHEBI:32696 ! argininium(1+) relationship: is_conjugate_acid_of CHEBI:15816 ! D-arginine relationship: is_conjugate_base_of CHEBI:32690 ! D-argininium(2+) relationship: is_enantiomer_of CHEBI:32682 ! L-argininium(1+) [Term] id: CHEBI:32690 name: D-argininium(2+) def: "An argininium(2+) that has formula C6H16N4O2." [] synonym: "[(1R)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "D-arginine dication" RELATED [JCBN:] synonym: "D-argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-argininium(2+)" EXACT [JCBN:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m1/s1/fC6H16N4O2/h7,10-11H,8-9H2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-XVJUAEEPDQ" RELATED InChIKey [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32697 ! argininium(2+) relationship: is_conjugate_acid_of CHEBI:32689 ! D-argininium(1+) relationship: is_enantiomer_of CHEBI:32683 ! L-argininium(2+) [Term] id: CHEBI:32691 name: D-arginyl group synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] synonym: "D-Arg-" RELATED [JCBN:] synonym: "D-arginyl" RELATED [JCBN:] is_a: CHEBI:22619 ! arginyl group relationship: is_enantiomer_of CHEBI:32684 ! L-arginyl group relationship: is_substituent_group_from CHEBI:15816 ! D-arginine [Term] id: CHEBI:32692 name: 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one def: "A nitrosamine that has formula C10H13N3O2." [] synonym: "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone" RELATED [ChemIDplus:] synonym: "4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone" RELATED [ChemIDplus:] synonym: "4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N3O2" RELATED FORMULA [ChEBI:] synonym: "CN(CCCC(=O)c1cccnc1)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "NNK (carcinogen)" RELATED [ChemIDplus:] xref: ChemIDplus:3548355 "Beilstein Registry Number" xref: ChemIDplus:64091-91-4 "CAS Registry Number" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35803 ! nitrosamine [Term] id: CHEBI:32693 name: N(2)-D-arginino group synonym: "-D-Arg" RELATED [JCBN:] synonym: "[(1R)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-D-arginino" RELATED [JCBN:] synonym: "N(alpha)-D-arginino" RELATED [ChEBI:] is_a: CHEBI:32698 ! N(2)-arginino group relationship: is_enantiomer_of CHEBI:32685 ! N(2)-L-arginino group relationship: is_substituent_group_from CHEBI:15816 ! D-arginine [Term] id: CHEBI:32694 name: N(omega)-D-arginino group synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N'-[(4R)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-[(4R)-4-amino-4-carboxybutyl]guanidino" RELATED [ChEBI:] synonym: "N(omega)-D-arginino" RELATED [JCBN:] is_a: CHEBI:22618 ! N(omega)-arginino group relationship: is_enantiomer_of CHEBI:32686 ! N(omega)-L-arginino group relationship: is_substituent_group_from CHEBI:15816 ! D-arginine [Term] id: CHEBI:32695 name: argininate def: "An alpha-amino-acid anion that has formula C6H13N4O2." [] synonym: "2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "arg(-)" RELATED [IUPAC:] synonym: "argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "arginine anion" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/fC6H13N4O2/h8,10H,9H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-ISFFXYRPCE" RELATED InChIKey [ChEBI:] synonym: "NC(CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:603497 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:29016 ! arginine [Term] id: CHEBI:32696 name: argininium(1+) def: "An alpha-amino-acid cation that has formula C6H15N4O2." [] synonym: "2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "arginine monocation" RELATED [JCBN:] synonym: "argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "argininium(1+)" EXACT [JCBN:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "H2arg(+)" RELATED [IUPAC:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/fC6H15N4O2/h7,10H,8-9H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-WGOLFTEGCW" RELATED InChIKey [ChEBI:] synonym: "NC(=[NH2+])NCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1345599 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:29016 ! arginine relationship: is_conjugate_base_of CHEBI:32697 ! argininium(2+) [Term] id: CHEBI:32697 name: argininium(2+) def: "An alpha-amino-acid cation that has formula C6H16N4O2." [] synonym: "(1-carboxy-4-guanidiniobutyl)ammonium" RELATED [ChEBI:] synonym: "arginine dication" RELATED [JCBN:] synonym: "argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "argininium(2+)" EXACT [JCBN:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "H3arg(2+)" RELATED [IUPAC:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/fC6H16N4O2/h7,10-11H,8-9H2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODKSFYDXXFIFQN-HGVKGNKDCP" RELATED InChIKey [ChEBI:] synonym: "NC(=[NH2+])NCCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:32696 ! argininium(1+) [Term] id: CHEBI:32698 name: N(2)-arginino group synonym: "(4-carbamimidamido-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-arginino" RELATED [JCBN:] synonym: "N(alpha)-arginino" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29016 ! arginine [Term] id: CHEBI:32699 name: argininium residue synonym: "argininium residue" EXACT [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 ! alpha-amino-acid residue cation relationship: is_conjugate_acid_of CHEBI:32700 ! arginine residue relationship: is_substituent_group_from CHEBI:32696 ! argininium(1+) [Term] id: CHEBI:32700 name: arginine residue synonym: "arginine base residue" RELATED [JCBN:] synonym: "arginine residue" EXACT [JCBN:] synonym: "arginyl" RELATED [ChEBI:] synonym: "C6H12N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_conjugate_base_of CHEBI:32699 ! argininium residue relationship: is_substituent_group_from CHEBI:29016 ! arginine [Term] id: CHEBI:32701 name: N-hydroxy-4-aminobiphenyl O-sulfate def: "A hydroxylamine O-sulfonic acid that has formula C12H11NO4S." [] synonym: "C12H11NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMVAWBIOMJBQHT-YHMJCDSICY" RELATED InChIKey [ChEBI:] synonym: "N-(sulfooxy)-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "OS(=O)(=O)ONc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:38025 ! hydroxylamine O-sulfonic acid relationship: has_functional_parent CHEBI:15429 ! hydroxylamine relationship: has_functional_parent CHEBI:1784 ! biphenyl-4-amine [Term] id: CHEBI:32702 name: L-tryptophanate def: "A tryptophanate that has formula C11H11N2O2." [] synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m0/s1/fC11H11N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-ZEWJMALVDQ" RELATED InChIKey [ChEBI:] synonym: "L-tryptophan anion" RELATED [JCBN:] synonym: "L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4144998 "Beilstein Registry Number" xref: Gmelin:331343 "Gmelin Registry Number" is_a: CHEBI:32727 ! tryptophanate relationship: is_conjugate_base_of CHEBI:16828 ! L-tryptophan relationship: is_enantiomer_of CHEBI:32716 ! D-tryptophanate [Term] id: CHEBI:32704 name: L-tryptophanium def: "A tryptophanium that has formula C11H13N2O2." [] synonym: "(1S)-1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1/fC11H13N2O2/h12,14H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-XTNNMFTODI" RELATED InChIKey [ChEBI:] synonym: "L-tryptophan cation" RELATED [JCBN:] synonym: "L-tryptophanium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32728 ! tryptophanium relationship: is_conjugate_acid_of CHEBI:16828 ! L-tryptophan relationship: is_enantiomer_of CHEBI:32717 ! D-tryptophanium [Term] id: CHEBI:32706 name: L-tryptophyl group synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] synonym: "L-tryptophyl" RELATED [JCBN:] synonym: "Trp-" RELATED [JCBN:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37899 ! tryptophyl group relationship: is_enantiomer_of CHEBI:32718 ! D-tryptophyl group relationship: is_substituent_group_from CHEBI:16828 ! L-tryptophan [Term] id: CHEBI:32708 name: L-tryptophano group synonym: "-Trp" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "L-tryptophano" RELATED [JCBN:] synonym: "N(alpha)-L-tryptophano" RELATED [ChEBI:] is_a: CHEBI:27165 ! tryptophano group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32719 ! D-tryptophano group relationship: is_substituent_group_from CHEBI:16828 ! L-tryptophan [Term] id: CHEBI:32709 name: 6-dehydrotestosterone 17-glucosiduronic acid def: "A steroid glucosiduronic acid that has formula C25H34O8." [] synonym: "3-oxoandrosta-4,6-dien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-didehydrotestosterone O-glucuronide" RELATED [ChEBI:] synonym: "6-dehydrotestosterone O-glucuronide" RELATED [ChEBI:] synonym: "[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C25H34O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=GCIVSXAHMONYLO-ONOSKJGNDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:29117 ! 6-dehydrotestosterone [Term] id: CHEBI:32710 name: 1-L-tryptophano group synonym: "1-L-tryptophano" RELATED [JCBN:] synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "L-tryptophan-1-yl" RELATED [JCBN:] is_a: CHEBI:32731 ! 1-tryptophano group relationship: is_enantiomer_of CHEBI:32720 ! 1-D-tryptophano group relationship: is_substituent_group_from CHEBI:16828 ! L-tryptophan [Term] id: CHEBI:32711 name: 4-hydroxynonenal glutathione conjugate def: "A tetrahydrofuranol that has formula C19H33N3O8S." [] synonym: "4-hydroxy-2,3-trans-nonenal glutathione conjugate" RELATED [ChemIDplus:] synonym: "C19H33N3O8S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "GS-HNE" RELATED [ChEBI:] synonym: "InChI=1/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13?,14?,17?/m0/s1/f/h21-22,24,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICRIFHIWWXQBPY-OPONLQJRDD" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-(5-hydroxy-2-pentyltetrahydrofuran-3-yl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9302833 "Beilstein Registry Number" is_a: CHEBI:24337 ! glutathione derivative is_a: CHEBI:47017 ! tetrahydrofuranol [Term] id: CHEBI:327119 name: azetidin-2-one def: "An unsubstituted beta-lactam compound." [] synonym: "2-Azetidinone" RELATED [ChemIDplus:] synonym: "azetidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Propiolactam" RELATED [ChemIDplus:] synonym: "C3H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MNFORVFSTILPAW-JLSKMEETCK" RELATED InChIKey [ChEBI:] synonym: "O=C1CCN1" RELATED SMILES [ChEBI:] synonym: "Propiolactam" RELATED [ChemIDplus:] xref: Beilstein:104563 "Beilstein Registry Number" xref: ChEMBL:11063627 "PubMed citation" xref: ChemIDplus:930-21-2 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: Gmelin:719474 "Gmelin Registry Number" xref: NIST Chemistry WebBook:930-21-2 "CAS Registry Number" is_a: CHEBI:35627 ! beta-lactam [Term] id: CHEBI:32712 name: L-tryptophanyl radical def: "A L-amino acid radical that has formula C11H11N2O2." [] synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMQXPTSGLUXAQK-FKOBDKTLDK" RELATED InChIKey [ChEBI:] synonym: "L-tryptophan radical" RELATED [ChEBI:] synonym: "L-tryptophan(.)" RELATED [ChEBI:] synonym: "N[C@@H](Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6334208 "Beilstein Registry Number" is_a: CHEBI:32730 ! tryptophanyl radical is_a: CHEBI:33547 ! L-amino acid radical relationship: has_functional_parent CHEBI:16828 ! L-tryptophan relationship: is_conjugate_base_of CHEBI:32713 ! L-tryptophanyl radical cation relationship: is_enantiomer_of CHEBI:32723 ! D-tryptophanyl radical [Term] id: CHEBI:32713 name: L-tryptophanyl radical cation def: "A tryptophanyl radical cation that has formula C11H12N2O2." [] synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVGYHDAURCWJGF-FKOBDKTLDE" RELATED InChIKey [ChEBI:] synonym: "L-tryptophan cation radical" RELATED [ChEBI:] synonym: "L-tryptophan radical cation" RELATED [ChEBI:] synonym: "L-tryptophan(.1+)" RELATED [ChEBI:] synonym: "L-tryptophanyl cation radical" RELATED [ChEBI:] synonym: "N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6338890 "Beilstein Registry Number" xref: Beilstein:6420752 "Beilstein Registry Number" is_a: CHEBI:32729 ! tryptophanyl radical cation relationship: has_functional_parent CHEBI:16828 ! L-tryptophan relationship: is_conjugate_acid_of CHEBI:32712 ! L-tryptophanyl radical relationship: is_enantiomer_of CHEBI:32724 ! D-tryptophanyl radical cation [Term] id: CHEBI:32714 name: L-tryptophanyl radical residue synonym: "-Trp(.)-" RELATED [ChEBI:] synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] synonym: "L-tryptophan radical residue" RELATED [ChEBI:] synonym: "Trp radical" RELATED [ChEBI:] synonym: "Trp(.)" RELATED [ChEBI:] is_a: CHEBI:32733 ! tryptophanyl radical residue is_a: CHEBI:33728 ! canonical amino-acid residue radical relationship: has_functional_parent CHEBI:29954 ! L-tryptophan residue relationship: is_conjugate_base_of CHEBI:32715 ! L-tryptophanyl radical cation residue relationship: is_enantiomer_of CHEBI:32725 ! D-tryptophanyl radical residue relationship: is_substituent_group_from CHEBI:32712 ! L-tryptophanyl radical [Term] id: CHEBI:32715 name: L-tryptophanyl radical cation residue synonym: "-TrpH(.+)-" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] synonym: "L-tryptophan cation radical residue" RELATED [ChEBI:] synonym: "L-tryptophan radical cation residue" RELATED [ChEBI:] synonym: "L-tryptophanyl cation radical residue" RELATED [ChEBI:] synonym: "Trp cation radical" RELATED [ChEBI:] synonym: "Trp radical cation" RELATED [ChEBI:] synonym: "TrpH(.+)" RELATED [ChEBI:] is_a: CHEBI:32734 ! tryptophanyl radical cation residue is_a: CHEBI:33727 ! canonical amino-acid residue cation is_a: CHEBI:33728 ! canonical amino-acid residue radical relationship: is_conjugate_acid_of CHEBI:32714 ! L-tryptophanyl radical residue relationship: is_enantiomer_of CHEBI:32726 ! D-tryptophanyl radical cation residue relationship: is_substituent_group_from CHEBI:32713 ! L-tryptophanyl radical cation [Term] id: CHEBI:32716 name: D-tryptophanate def: "A tryptophanate that has formula C11H11N2O2." [] synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "D-tryptophan anion" RELATED [JCBN:] synonym: "D-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m1/s1/fC11H11N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-VEPCFONFDD" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6847890 "Beilstein Registry Number" xref: Gmelin:331344 "Gmelin Registry Number" is_a: CHEBI:32727 ! tryptophanate relationship: is_conjugate_base_of CHEBI:16296 ! D-tryptophan relationship: is_enantiomer_of CHEBI:32702 ! L-tryptophanate [Term] id: CHEBI:32717 name: D-tryptophanium def: "A tryptophanium that has formula C11H13N2O2." [] synonym: "(1R)-1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "D-tryptophan cation" RELATED [JCBN:] synonym: "D-tryptophanium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m1/s1/fC11H13N2O2/h12,14H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-VFPYPNKSDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:32728 ! tryptophanium relationship: is_conjugate_acid_of CHEBI:16296 ! D-tryptophan relationship: is_enantiomer_of CHEBI:32704 ! L-tryptophanium [Term] id: CHEBI:32718 name: D-tryptophyl group synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] synonym: "D-Trp-" RELATED [JCBN:] synonym: "D-tryptophyl" RELATED [JCBN:] is_a: CHEBI:37899 ! tryptophyl group relationship: is_enantiomer_of CHEBI:32706 ! L-tryptophyl group relationship: is_substituent_group_from CHEBI:16296 ! D-tryptophan [Term] id: CHEBI:32719 name: D-tryptophano group synonym: "-D-Trp" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "D-tryptophano" RELATED [JCBN:] synonym: "N(alpha)-D-tryptophano" RELATED [ChEBI:] is_a: CHEBI:27165 ! tryptophano group relationship: is_enantiomer_of CHEBI:32708 ! L-tryptophano group relationship: is_substituent_group_from CHEBI:16296 ! D-tryptophan [Term] id: CHEBI:32720 name: 1-D-tryptophano group synonym: "1-D-tryptophano" RELATED [JCBN:] synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "D-tryptophan-1-yl" RELATED [JCBN:] is_a: CHEBI:32731 ! 1-tryptophano group relationship: is_enantiomer_of CHEBI:32710 ! 1-L-tryptophano group relationship: is_substituent_group_from CHEBI:16296 ! D-tryptophan [Term] id: CHEBI:32721 name: glycyl radical def: "An alpha-amino-acid radical that has formula C2H4NO2." [] synonym: "amino(carboxy)methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "gly(.)" RELATED [IUPAC:] synonym: "glycine radical" RELATED [ChEBI:] synonym: "InChI=1/C2H4NO2/c3-1-2(4)5/h1H,3H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXMZNKNJOBUNRO-JLSKMEETCR" RELATED InChIKey [ChEBI:] synonym: "N[CH]C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1903152 "Beilstein Registry Number" is_a: CHEBI:33544 ! alpha-amino-acid radical relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:32722 name: glycyl radical residue synonym: "-Gly(.)-" RELATED [ChEBI:] synonym: "C2H2NO" RELATED FORMULA [ChEBI:] synonym: "Gly radical" RELATED [ChEBI:] synonym: "Gly(.)" RELATED [ChEBI:] synonym: "glycine radical residue" RELATED [ChEBI:] is_a: CHEBI:33728 ! canonical amino-acid residue radical relationship: is_substituent_group_from CHEBI:32721 ! glycyl radical [Term] id: CHEBI:32723 name: D-tryptophanyl radical def: "A D-amino acid radical that has formula C11H11N2O2." [] synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "D-tryptophan radical" RELATED [ChEBI:] synonym: "D-tryptophan(.)" RELATED [ChEBI:] synonym: "InChI=1/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMQXPTSGLUXAQK-LBZSZPPHDY" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32730 ! tryptophanyl radical is_a: CHEBI:33546 ! D-amino acid radical relationship: has_functional_parent CHEBI:16296 ! D-tryptophan relationship: is_conjugate_base_of CHEBI:32724 ! D-tryptophanyl radical cation relationship: is_enantiomer_of CHEBI:32712 ! L-tryptophanyl radical [Term] id: CHEBI:32724 name: D-tryptophanyl radical cation def: "A tryptophanyl radical cation that has formula C11H12N2O2." [] synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "D-tryptophan cation radical" RELATED [ChEBI:] synonym: "D-tryptophan radical cation" RELATED [ChEBI:] synonym: "D-tryptophan(.1+)" RELATED [ChEBI:] synonym: "D-tryptophanyl cation radical" RELATED [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVGYHDAURCWJGF-LBZSZPPHDS" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32729 ! tryptophanyl radical cation relationship: has_functional_parent CHEBI:16296 ! D-tryptophan relationship: is_conjugate_acid_of CHEBI:32723 ! D-tryptophanyl radical relationship: is_enantiomer_of CHEBI:32713 ! L-tryptophanyl radical cation [Term] id: CHEBI:32725 name: D-tryptophanyl radical residue synonym: "-D-Trp(.)-" RELATED [ChEBI:] synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] synonym: "D-Trp radical" RELATED [ChEBI:] synonym: "D-Trp(.)" RELATED [ChEBI:] synonym: "D-tryptophan radical residue" RELATED [ChEBI:] is_a: CHEBI:32733 ! tryptophanyl radical residue relationship: has_functional_parent CHEBI:29955 ! D-tryptophan residue relationship: is_conjugate_base_of CHEBI:32726 ! D-tryptophanyl radical cation residue relationship: is_enantiomer_of CHEBI:32714 ! L-tryptophanyl radical residue relationship: is_substituent_group_from CHEBI:32723 ! D-tryptophanyl radical [Term] id: CHEBI:32726 name: D-tryptophanyl radical cation residue synonym: "-D-TrpH(.+)-" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] synonym: "D-Trp cation radical" RELATED [ChEBI:] synonym: "D-Trp radical cation" RELATED [ChEBI:] synonym: "D-TrpH(.+)" RELATED [ChEBI:] synonym: "D-tryptophan cation radical residue" RELATED [ChEBI:] synonym: "D-tryptophan radical cation residue" RELATED [ChEBI:] synonym: "D-tryptophanyl cation radical residue" RELATED [ChEBI:] is_a: CHEBI:32734 ! tryptophanyl radical cation residue relationship: is_conjugate_acid_of CHEBI:32725 ! D-tryptophanyl radical residue relationship: is_enantiomer_of CHEBI:32715 ! L-tryptophanyl radical cation residue relationship: is_substituent_group_from CHEBI:32724 ! D-tryptophanyl radical cation [Term] id: CHEBI:32727 name: tryptophanate def: "An alpha-amino-acid anion that has formula C11H11N2O2." [] synonym: "2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/fC11H11N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-HJFIXFDBCY" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "trp(-)" RELATED [IUPAC:] synonym: "tryptophan anion" RELATED [JCBN:] synonym: "tryptophanate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4144997 "Beilstein Registry Number" xref: Gmelin:331342 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:27897 ! tryptophan [Term] id: CHEBI:32728 name: tryptophanium def: "An alpha-amino-acid cation that has formula C11H13N2O2." [] synonym: "1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "Htrp(+)" RELATED [IUPAC:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/fC11H13N2O2/h12,14H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVBCDIJIAJPQS-XAOWWQBUCD" RELATED InChIKey [ChEBI:] synonym: "tryptophan cation" RELATED [JCBN:] synonym: "tryptophanium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:27897 ! tryptophan [Term] id: CHEBI:32729 name: tryptophanyl radical cation def: "An alpha-amino-acid radical cation that has formula C11H12N2O2." [] synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "Htrp(.+)" RELATED [IUPAC:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVGYHDAURCWJGF-YHMJCDSICN" RELATED InChIKey [ChEBI:] synonym: "NC(CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "tryptophan cation radical" RELATED [ChEBI:] synonym: "tryptophan radical cation" RELATED [ChEBI:] synonym: "tryptophan(.1+)" RELATED [ChEBI:] synonym: "tryptophanyl cation radical" RELATED [ChEBI:] is_a: CHEBI:36901 ! alpha-amino-acid radical cation relationship: has_functional_parent CHEBI:27897 ! tryptophan relationship: is_conjugate_acid_of CHEBI:32730 ! tryptophanyl radical [Term] id: CHEBI:32730 name: tryptophanyl radical def: "An alpha-amino-acid radical that has formula C11H11N2O2." [] synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMQXPTSGLUXAQK-YHMJCDSICT" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "trp(.)" RELATED [ChEBI:] synonym: "tryptophan radical" RELATED [ChEBI:] synonym: "tryptophan(.)" RELATED [IUPAC:] is_a: CHEBI:33544 ! alpha-amino-acid radical relationship: has_functional_parent CHEBI:27897 ! tryptophan relationship: is_conjugate_base_of CHEBI:32729 ! tryptophanyl radical cation [Term] id: CHEBI:32731 name: 1-tryptophano group synonym: "1-tryptophano" RELATED [JCBN:] synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "tryptophan-1-yl" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:27897 ! tryptophan [Term] id: CHEBI:32732 name: tryptophan residue synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] synonym: "tryptophan residue" EXACT [JCBN:] synonym: "tryptophyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:27897 ! tryptophan [Term] id: CHEBI:32733 name: tryptophanyl radical residue synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] synonym: "tryptophan radical residue" RELATED [ChEBI:] is_a: CHEBI:35417 ! alpha-amino-acid residue radical relationship: has_functional_parent CHEBI:32732 ! tryptophan residue relationship: is_conjugate_base_of CHEBI:32734 ! tryptophanyl radical cation residue relationship: is_substituent_group_from CHEBI:32730 ! tryptophanyl radical [Term] id: CHEBI:32734 name: tryptophanyl radical cation residue synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] synonym: "tryptophan cation radical residue" RELATED [ChEBI:] synonym: "tryptophan radical cation residue" RELATED [ChEBI:] synonym: "tryptophanyl cation radical residue" RELATED [ChEBI:] is_a: CHEBI:35415 ! alpha-amino-acid residue cation is_a: CHEBI:35417 ! alpha-amino-acid residue radical relationship: is_conjugate_acid_of CHEBI:32733 ! tryptophanyl radical residue relationship: is_substituent_group_from CHEBI:32729 ! tryptophanyl radical cation [Term] id: CHEBI:32735 name: guanidinium chloride def: "An organic chloride salt that has formula CH6ClN3." [] synonym: "[Cl-].NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "CH6ClN3" RELATED FORMULA [ChEBI:] synonym: "guanidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "GuCl" RELATED [ChEBI:] synonym: "InChI=1/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H/fCH6N3.Cl/h2-4H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJJJBBJSCAKJQF-XJPHCPQWCJ" RELATED InChIKey [ChEBI:] xref: Gmelin:40356 "Gmelin Registry Number" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:30087 ! guanidinium relationship: has_role CHEBI:50533 ! protein denaturant [Term] id: CHEBI:32736 name: L-cysteinyl radical def: "A cysteinyl radical that has formula C3H6NO2S." [] synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQXFQDOHKMTBDK-SNQCPAJUDB" RELATED InChIKey [ChEBI:] synonym: "L-cystein-S-yl" RELATED [ChEBI:] synonym: "L-cysteine radical" RELATED [ChEBI:] synonym: "L-cysteine thiyl radical" RELATED [ChEBI:] synonym: "L-cysteine(.)" RELATED [ChEBI:] synonym: "N[C@@H](C[S])C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4243259 "Beilstein Registry Number" is_a: CHEBI:32740 ! cysteinyl radical is_a: CHEBI:33547 ! L-amino acid radical relationship: has_functional_parent CHEBI:17561 ! L-cysteine relationship: is_enantiomer_of CHEBI:32738 ! D-cysteinyl radical [Term] id: CHEBI:32737 name: L-cysteinyl radical residue synonym: "-Cys(.)-" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] synonym: "Cys radical" RELATED [ChEBI:] synonym: "Cys(.)" RELATED [ChEBI:] synonym: "L-cysteine radical residue" RELATED [ChEBI:] synonym: "L-cysteine thiyl radical residue" RELATED [ChEBI:] is_a: CHEBI:32741 ! cysteinyl radical residue is_a: CHEBI:33728 ! canonical amino-acid residue radical relationship: has_functional_parent CHEBI:29950 ! L-cysteine residue relationship: is_enantiomer_of CHEBI:32739 ! D-cysteinyl radical residue relationship: is_substituent_group_from CHEBI:32736 ! L-cysteinyl radical [Term] id: CHEBI:32738 name: D-cysteinyl radical def: "A D-amino acid radical that has formula C3H6NO2S." [] synonym: "[(2S)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "D-cystein-S-yl" RELATED [ChEBI:] synonym: "D-cysteine radical" RELATED [ChEBI:] synonym: "D-cysteine thiyl radical" RELATED [ChEBI:] synonym: "D-cysteine(.)" RELATED [ChEBI:] synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQXFQDOHKMTBDK-FIXCMCSDDB" RELATED InChIKey [ChEBI:] synonym: "N[C@H](C[S])C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32740 ! cysteinyl radical is_a: CHEBI:33546 ! D-amino acid radical relationship: has_functional_parent CHEBI:16375 ! D-cysteine relationship: is_enantiomer_of CHEBI:32736 ! L-cysteinyl radical [Term] id: CHEBI:32739 name: D-cysteinyl radical residue synonym: "-D-Cys(.)-" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] synonym: "D-Cys radical" RELATED [ChEBI:] synonym: "D-Cys(.)" RELATED [ChEBI:] synonym: "D-cysteine radical residue" RELATED [ChEBI:] synonym: "D-cysteine thiyl radical residue" RELATED [ChEBI:] is_a: CHEBI:32741 ! cysteinyl radical residue relationship: has_functional_parent CHEBI:29951 ! D-cysteine residue relationship: is_enantiomer_of CHEBI:32737 ! L-cysteinyl radical residue relationship: is_substituent_group_from CHEBI:32738 ! D-cysteinyl radical [Term] id: CHEBI:32740 name: cysteinyl radical def: "An alpha-amino-acid radical that has formula C3H6NO2S." [] synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "cys(.)" RELATED [ChEBI:] synonym: "cystein-S-yl" RELATED [ChEBI:] synonym: "cysteine radical" RELATED [ChEBI:] synonym: "cysteine thiyl radical" RELATED [ChEBI:] synonym: "cysteine(.)" RELATED [ChEBI:] synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQXFQDOHKMTBDK-JSWHHWTPCA" RELATED InChIKey [ChEBI:] synonym: "NC(C[S])C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1857275 "Beilstein Registry Number" is_a: CHEBI:33544 ! alpha-amino-acid radical relationship: has_functional_parent CHEBI:15356 ! cysteine [Term] id: CHEBI:32741 name: cysteinyl radical residue synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] synonym: "cysteine radical residue" RELATED [ChEBI:] synonym: "cysteine thiyl radical residue" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue is_a: CHEBI:35417 ! alpha-amino-acid residue radical relationship: is_substituent_group_from CHEBI:32740 ! cysteinyl radical [Term] id: CHEBI:32742 name: L-selenocysteinate(1-) def: "A selenocysteinate(1-) that has formula C3H6NO2Se." [] synonym: "(2R)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-selenocysteinate" RELATED [JCBN:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-OGSRJKFGDV" RELATED InChIKey [ChEBI:] synonym: "L-selenocysteinate(1-)" EXACT [JCBN:] synonym: "L-selenocysteine monoanion" RELATED [JCBN:] synonym: "N[C@@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32752 ! selenocysteinate(1-) relationship: is_conjugate_acid_of CHEBI:32743 ! L-selenocysteinate(2-) relationship: is_conjugate_base_of CHEBI:16633 ! L-selenocysteine relationship: is_enantiomer_of CHEBI:32747 ! D-selenocysteinate(1-) [Term] id: CHEBI:32743 name: L-selenocysteinate(2-) def: "A selenocysteinate(2-) that has formula C3H5NO2Se." [] synonym: "(2R)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1/fC3H5NO2Se/h7h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-WRNRHQOUDG" RELATED InChIKey [ChEBI:] synonym: "L-selenocysteinate" RELATED [JCBN:] synonym: "L-selenocysteinate(2-)" EXACT [JCBN:] synonym: "L-selenocysteine dianion" RELATED [JCBN:] synonym: "N[C@@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5921924 "Beilstein Registry Number" is_a: CHEBI:32753 ! selenocysteinate(2-) relationship: is_conjugate_base_of CHEBI:32742 ! L-selenocysteinate(1-) relationship: is_enantiomer_of CHEBI:32750 ! D-selenocysteinate(2-) [Term] id: CHEBI:32744 name: L-selenocysteinium def: "A selenocysteinium that has formula C3H8NO2Se." [] synonym: "(1R)-1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2Se/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-KODWJZSBDK" RELATED InChIKey [ChEBI:] synonym: "L-selenocysteine cation" RELATED [JCBN:] synonym: "L-selenocysteinium" EXACT [JCBN:] is_a: CHEBI:32754 ! selenocysteinium relationship: is_conjugate_acid_of CHEBI:16633 ! L-selenocysteine relationship: is_enantiomer_of CHEBI:32751 ! D-selenocysteinium [Term] id: CHEBI:32745 name: L-selenocysteinyl group synonym: "(2R)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] synonym: "L-selenocysteinyl" RELATED [JCBN:] synonym: "Sec-" RELATED [ChEBI:] is_a: CHEBI:32755 ! selenocysteinyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32749 ! D-selenocysteinyl group relationship: is_substituent_group_from CHEBI:16633 ! L-selenocysteine [Term] id: CHEBI:32746 name: L-selenocysteino group synonym: "-Sec" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "L-selenocysteino" RELATED [JCBN:] is_a: CHEBI:32756 ! selenocysteino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32748 ! D-selenocysteino group relationship: is_substituent_group_from CHEBI:16633 ! L-selenocysteine [Term] id: CHEBI:32747 name: D-selenocysteinate(1-) def: "A selenocysteinate(1-) that has formula C3H6NO2Se." [] synonym: "(2S)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "D-selenocysteinate(1-)" EXACT [JCBN:] synonym: "D-selenocysteine monoanion" RELATED [ChEBI:] synonym: "hydrogen D-selenocysteinate" RELATED [JCBN:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-QCXVQTBTDB" RELATED InChIKey [ChEBI:] synonym: "N[C@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32752 ! selenocysteinate(1-) relationship: is_conjugate_acid_of CHEBI:32750 ! D-selenocysteinate(2-) relationship: is_conjugate_base_of CHEBI:30001 ! D-selenocysteine relationship: is_enantiomer_of CHEBI:32742 ! L-selenocysteinate(1-) [Term] id: CHEBI:32748 name: D-selenocysteino group synonym: "-D-Sec" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "D-selenocysteino" RELATED [JCBN:] is_a: CHEBI:32756 ! selenocysteino group relationship: is_enantiomer_of CHEBI:32746 ! L-selenocysteino group relationship: is_substituent_group_from CHEBI:30001 ! D-selenocysteine [Term] id: CHEBI:32749 name: D-selenocysteinyl group synonym: "(2S)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] synonym: "D-Sec-" RELATED [ChEBI:] synonym: "D-selenocysteinyl" RELATED [JCBN:] is_a: CHEBI:32755 ! selenocysteinyl group relationship: is_enantiomer_of CHEBI:32745 ! L-selenocysteinyl group relationship: is_substituent_group_from CHEBI:30001 ! D-selenocysteine [Term] id: CHEBI:32750 name: D-selenocysteinate(2-) def: "A selenocysteinate(2-) that has formula C3H5NO2Se." [] synonym: "(2S)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "D-selenocysteinate" RELATED [JCBN:] synonym: "D-selenocysteinate(2-)" EXACT [JCBN:] synonym: "D-selenocysteine dianion" RELATED [JCBN:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1/fC3H5NO2Se/h7h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-AMVNMMDCDL" RELATED InChIKey [ChEBI:] synonym: "N[C@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32753 ! selenocysteinate(2-) relationship: is_conjugate_base_of CHEBI:32747 ! D-selenocysteinate(1-) relationship: is_enantiomer_of CHEBI:32743 ! L-selenocysteinate(2-) [Term] id: CHEBI:32751 name: D-selenocysteinium def: "A selenocysteinium that has formula C3H8NO2Se." [] synonym: "(1S)-1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "D-selenocysteine cation" RELATED [JCBN:] synonym: "D-selenocysteinium" EXACT [JCBN:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2Se/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-ZLCXJPEKDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:32754 ! selenocysteinium relationship: is_conjugate_acid_of CHEBI:30001 ! D-selenocysteine relationship: is_enantiomer_of CHEBI:32744 ! L-selenocysteinium [Term] id: CHEBI:32752 name: selenocysteinate(1-) def: "An alpha-amino-acid anion that has formula C3H6NO2Se." [] synonym: "2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "hydrogen selenocysteinate" RELATED [JCBN:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-WFZSDVLRCB" RELATED InChIKey [ChEBI:] synonym: "NC(C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "selenocysteinate(1-)" EXACT [JCBN:] synonym: "selenocysteine monoanion" RELATED [JCBN:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:32753 ! selenocysteinate(2-) relationship: is_conjugate_base_of CHEBI:9093 ! selenocysteine [Term] id: CHEBI:32753 name: selenocysteinate(2-) def: "An alpha-amino-acid anion that has formula C3H5NO2Se." [] synonym: "2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/fC3H5NO2Se/h7h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-LAFFTQNACW" RELATED InChIKey [ChEBI:] synonym: "NC(C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "selenocysteinate" RELATED [JCBN:] synonym: "selenocysteinate(2-)" EXACT [JCBN:] synonym: "selenocysteine dianion" RELATED [JCBN:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:32752 ! selenocysteinate(1-) [Term] id: CHEBI:32754 name: selenocysteinium def: "An alpha-amino-acid cation that has formula C3H8NO2Se." [] synonym: "1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]C(C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/fC3H8NO2Se/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-QQISDLSPCY" RELATED InChIKey [ChEBI:] synonym: "selenocysteine cation" RELATED [JCBN:] synonym: "selenocysteinium" EXACT [JCBN:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:9093 ! selenocysteine [Term] id: CHEBI:32755 name: selenocysteinyl group synonym: "2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] synonym: "selenocysteinyl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:9093 ! selenocysteine [Term] id: CHEBI:32756 name: selenocysteino group synonym: "(1-carboxy-2-selanylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "selenocysteino" RELATED [JCBN:] is_a: CHEBI:24433 ! group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_substituent_group_from CHEBI:9093 ! selenocysteine [Term] id: CHEBI:32757 name: selenocysteine residue synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:] synonym: "selenocysteine acid residue" RELATED [JCBN:] synonym: "selenocysteine residue" EXACT [JCBN:] synonym: "selenocysteinyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_conjugate_acid_of CHEBI:32758 ! selenocysteinate residue relationship: is_substituent_group_from CHEBI:9093 ! selenocysteine [Term] id: CHEBI:32758 name: selenocysteinate residue synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] synonym: "selenocysteinate residue" EXACT [JCBN:] is_a: CHEBI:35416 ! alpha-amino-acid residue anion relationship: is_conjugate_base_of CHEBI:32757 ! selenocysteine residue [Term] id: CHEBI:32759 name: L-tyrosinyl radical def: "A tyrosinyl radical that has formula C9H10NO3." [] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BSOLAQMZTBVZLA-QAXLLPJCDT" RELATED InChIKey [ChEBI:] synonym: "L-tyrosine radical" RELATED [ChEBI:] synonym: "L-tyrosine(.)" RELATED [ChEBI:] synonym: "L-tyrosinyl" RELATED [ChEBI:] synonym: "N[C@@H](Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidanyl" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2941070 "Beilstein Registry Number" is_a: CHEBI:32783 ! tyrosinyl radical relationship: has_functional_parent CHEBI:17895 ! L-tyrosine relationship: is_conjugate_base_of CHEBI:32763 ! L-tyrosinyl radical cation relationship: is_enantiomer_of CHEBI:32777 ! D-tyrosinyl radical [Term] id: CHEBI:3276 name: CMP-2-aminoethylphosphonate is_a: CHEBI:37730 ! nucleotide 2-aminoethylphosphonate relationship: has_functional_parent CHEBI:15573 ! (2-aminoethyl)phosphonic acid [Term] id: CHEBI:32760 name: L-tyrosinate(1-) def: "A tyrosinate(1-) that has formula C9H10NO3." [] synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1/fC9H10NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-HVHKCMLZDU" RELATED InChIKey [ChEBI:] synonym: "L-tyrosinate(1-)" EXACT [JCBN:] synonym: "L-tyrosine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-tyrosine monoanion" RELATED [JCBN:] synonym: "N[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4784244 "Beilstein Registry Number" xref: Gmelin:329373 "Gmelin Registry Number" is_a: CHEBI:32784 ! tyrosinate(1-) relationship: is_conjugate_acid_of CHEBI:32761 ! L-tyrosinate(2-) relationship: is_conjugate_base_of CHEBI:17895 ! L-tyrosine relationship: is_enantiomer_of CHEBI:32773 ! D-tyrosinate(1-) [Term] id: CHEBI:32761 name: L-tyrosinate(2-) def: "A tyrosinate(2-) that has formula C9H9NO3." [] synonym: "(2S)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m0/s1/fC9H9NO3/h11h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-LNVOURHYDW" RELATED InChIKey [ChEBI:] synonym: "L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tyrosinate(2-)" EXACT [JCBN:] synonym: "L-tyrosine dianion" RELATED [JCBN:] synonym: "N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5339596 "Beilstein Registry Number" xref: Gmelin:364975 "Gmelin Registry Number" is_a: CHEBI:32785 ! tyrosinate(2-) relationship: is_conjugate_base_of CHEBI:32760 ! L-tyrosinate(1-) relationship: is_enantiomer_of CHEBI:32774 ! D-tyrosinate(2-) [Term] id: CHEBI:32762 name: L-tyrosinium def: "A tyrosinium that has formula C9H12NO3." [] synonym: "(1S)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1/fC9H12NO3/h10,12H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-PANQXUSDDZ" RELATED InChIKey [ChEBI:] synonym: "L-tyrosine cation" RELATED [JCBN:] synonym: "L-tyrosinium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1150138 "Gmelin Registry Number" is_a: CHEBI:32786 ! tyrosinium relationship: is_conjugate_acid_of CHEBI:17895 ! L-tyrosine relationship: is_enantiomer_of CHEBI:32775 ! D-tyrosinium [Term] id: CHEBI:32763 name: L-tyrosinyl radical cation def: "A tyrosinyl radical cation that has formula C9H11NO3." [] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MULVJZGDDYHMNG-QAXLLPJCDJ" RELATED InChIKey [ChEBI:] synonym: "L-tyrosine cation radical" RELATED [ChEBI:] synonym: "L-tyrosine radical cation" RELATED [ChEBI:] synonym: "L-tyrosine(.1+)" RELATED [ChEBI:] synonym: "N[C@@H](Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8993814 "Beilstein Registry Number" is_a: CHEBI:32787 ! tyrosinyl radical cation relationship: has_functional_parent CHEBI:17895 ! L-tyrosine relationship: is_conjugate_acid_of CHEBI:32759 ! L-tyrosinyl radical relationship: is_enantiomer_of CHEBI:32776 ! D-tyrosinyl radical cation [Term] id: CHEBI:32764 name: L-tyrosyl group synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "L-tyrosyl" RELATED [JCBN:] synonym: "Tyr-" RELATED [JCBN:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37898 ! tyrosyl group relationship: is_enantiomer_of CHEBI:32778 ! D-tyrosyl group relationship: is_substituent_group_from CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:32766 name: L-tyrosinyl radical residue synonym: "-Tyr(.)-" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] synonym: "L-tyrosine radical residue" RELATED [ChEBI:] synonym: "Tyr radical" RELATED [ChEBI:] synonym: "Tyr(.)" RELATED [ChEBI:] is_a: CHEBI:32791 ! tyrosinyl radical residue is_a: CHEBI:33728 ! canonical amino-acid residue radical relationship: is_conjugate_base_of CHEBI:32767 ! L-tyrosinyl radical cation residue relationship: is_enantiomer_of CHEBI:32781 ! D-tyrosinyl radical residue relationship: is_substituent_group_from CHEBI:32759 ! L-tyrosinyl radical [Term] id: CHEBI:32767 name: L-tyrosinyl radical cation residue synonym: "-TyrH(.+)-" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] synonym: "L-tyrosine cation radical residue" RELATED [ChEBI:] synonym: "L-tyrosine radical cation residue" RELATED [ChEBI:] synonym: "Tyr radical cation" RELATED [ChEBI:] synonym: "TyrH(.+)" RELATED [ChEBI:] is_a: CHEBI:32792 ! tyrosinyl radical cation residue is_a: CHEBI:33727 ! canonical amino-acid residue cation is_a: CHEBI:33728 ! canonical amino-acid residue radical relationship: is_conjugate_acid_of CHEBI:32766 ! L-tyrosinyl radical residue relationship: is_enantiomer_of CHEBI:32782 ! D-tyrosinyl radical cation residue relationship: is_substituent_group_from CHEBI:32763 ! L-tyrosinyl radical cation [Term] id: CHEBI:32768 name: L-tyrosin-O(4)-yl group synonym: "4-[(2S)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "L-tyrosin-O(4)-yl" RELATED [JCBN:] is_a: CHEBI:32788 ! tyrosin-O(4)-yl group relationship: is_enantiomer_of CHEBI:32780 ! D-tyrosin-O(4)-yl group relationship: is_substituent_group_from CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:32770 name: 3-fluoro-D-tyrosine def: "An organofluorine compound that has formula C9H10FNO3." [] synonym: "(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-fluoro-D-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "D-3-fluorotyrosine" RELATED [ChemIDplus:] synonym: "InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIIAUOZUUGXERI-IKBVXDACDI" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3204803 "Beilstein Registry Number" xref: ChemIDplus:64024-06-2 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:28479 ! D-tyrosine [Term] id: CHEBI:32771 name: 3-fluorotyrosine def: "A fluoroamino acid that has formula C9H10FNO3." [] synonym: "2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-fluorotyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIIAUOZUUGXERI-NDKGDYFDCY" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2115333 "Beilstein Registry Number" xref: ChemIDplus:3204804 "Beilstein Registry Number" xref: ChemIDplus:403-90-7 "CAS Registry Number" is_a: CHEBI:24068 ! fluoroamino acid relationship: has_functional_parent CHEBI:18186 ! tyrosine [Term] id: CHEBI:32772 name: methyloxidanyl def: "An organic radical that has formula CH3O." [] synonym: "C[O]" RELATED SMILES [ChEBI:] synonym: "CH3-O(.)" RELATED [IUPAC:] synonym: "CH3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH3O/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GRVDJDISBSALJP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "methoxy" RELATED [ChemIDplus:] synonym: "methoxy radical" RELATED [NIST Chemistry WebBook:] synonym: "methoxyl" RELATED [ChemIDplus:] synonym: "methyloxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methyloxy" RELATED [ChemIDplus:] xref: Beilstein:1696895 "Beilstein Registry Number" xref: ChemIDplus:2143-68-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2143-68-2 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:17790 ! methanol [Term] id: CHEBI:32773 name: D-tyrosinate(1-) def: "A tyrosinate(1-) that has formula C9H10NO3." [] synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "D-tyrosinate(1-)" EXACT [JCBN:] synonym: "D-tyrosine monoanion" RELATED [JCBN:] synonym: "hydrogen D-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1/fC9H10NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-MGPYZLKQDA" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1484464 "Gmelin Registry Number" is_a: CHEBI:32784 ! tyrosinate(1-) relationship: is_conjugate_acid_of CHEBI:32774 ! D-tyrosinate(2-) relationship: is_conjugate_base_of CHEBI:28479 ! D-tyrosine relationship: is_enantiomer_of CHEBI:32760 ! L-tyrosinate(1-) [Term] id: CHEBI:32774 name: D-tyrosinate(2-) def: "A tyrosinate(2-) that has formula C9H9NO3." [] synonym: "(2R)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "D-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosinate(2-)" EXACT [JCBN:] synonym: "D-tyrosine dianion" RELATED [JCBN:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m1/s1/fC9H9NO3/h11h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-AGRDVRGLDE" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:32785 ! tyrosinate(2-) relationship: is_conjugate_base_of CHEBI:32773 ! D-tyrosinate(1-) relationship: is_enantiomer_of CHEBI:32761 ! L-tyrosinate(2-) [Term] id: CHEBI:32775 name: D-tyrosinium def: "A tyrosinium that has formula C9H12NO3." [] synonym: "(1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "D-tyrosine cation" RELATED [JCBN:] synonym: "D-tyrosinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1/fC9H12NO3/h10,12H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-GIYFUSPEDD" RELATED InChIKey [ChEBI:] xref: Gmelin:364976 "Gmelin Registry Number" is_a: CHEBI:32786 ! tyrosinium relationship: is_conjugate_acid_of CHEBI:28479 ! D-tyrosine relationship: is_enantiomer_of CHEBI:32762 ! L-tyrosinium [Term] id: CHEBI:32776 name: D-tyrosinyl radical cation def: "A tyrosinyl radical cation that has formula C9H11NO3." [] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "D-tyrosine cation radical" RELATED [ChEBI:] synonym: "D-tyrosine radical cation" RELATED [ChEBI:] synonym: "D-tyrosine(.1+)" RELATED [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MULVJZGDDYHMNG-SQFIXDETDS" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32787 ! tyrosinyl radical cation relationship: has_functional_parent CHEBI:28479 ! D-tyrosine relationship: is_conjugate_acid_of CHEBI:32777 ! D-tyrosinyl radical relationship: is_enantiomer_of CHEBI:32763 ! L-tyrosinyl radical cation [Term] id: CHEBI:32777 name: D-tyrosinyl radical def: "A tyrosinyl radical that has formula C9H10NO3." [] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "D-tyrosine radical" RELATED [ChEBI:] synonym: "D-tyrosine(.)" RELATED [ChEBI:] synonym: "D-tyrosinyl" RELATED [ChEBI:] synonym: "InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BSOLAQMZTBVZLA-SQFIXDETDC" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidanyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32783 ! tyrosinyl radical relationship: has_functional_parent CHEBI:28479 ! D-tyrosine relationship: is_conjugate_base_of CHEBI:32776 ! D-tyrosinyl radical cation relationship: is_enantiomer_of CHEBI:32759 ! L-tyrosinyl radical [Term] id: CHEBI:32778 name: D-tyrosyl group synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "D-Tyr-" RELATED [JCBN:] synonym: "D-tyrosyl" RELATED [JCBN:] is_a: CHEBI:37898 ! tyrosyl group relationship: is_enantiomer_of CHEBI:32764 ! L-tyrosyl group relationship: is_substituent_group_from CHEBI:28479 ! D-tyrosine [Term] id: CHEBI:32779 name: D-tyrosino group synonym: "-D-Tyr" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "D-tyrosino" RELATED [JCBN:] is_a: CHEBI:27178 ! tyrosino group relationship: is_enantiomer_of CHEBI:46857 ! L-tyrosino group relationship: is_substituent_group_from CHEBI:28479 ! D-tyrosine [Term] id: CHEBI:32780 name: D-tyrosin-O(4)-yl group synonym: "4-[(2R)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "D-tyrosin-O(4)-yl" RELATED [JCBN:] is_a: CHEBI:32788 ! tyrosin-O(4)-yl group relationship: is_enantiomer_of CHEBI:32768 ! L-tyrosin-O(4)-yl group relationship: is_substituent_group_from CHEBI:28479 ! D-tyrosine [Term] id: CHEBI:32781 name: D-tyrosinyl radical residue synonym: "-D-Tyr(.)-" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] synonym: "D-Tyr radical" RELATED [ChEBI:] synonym: "D-Tyr(.)" RELATED [ChEBI:] synonym: "D-tyrosine radical residue" RELATED [ChEBI:] is_a: CHEBI:32791 ! tyrosinyl radical residue relationship: is_conjugate_base_of CHEBI:32782 ! D-tyrosinyl radical cation residue relationship: is_enantiomer_of CHEBI:32766 ! L-tyrosinyl radical residue relationship: is_substituent_group_from CHEBI:32777 ! D-tyrosinyl radical [Term] id: CHEBI:32782 name: D-tyrosinyl radical cation residue synonym: "-D-TyrH(.+)-" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] synonym: "D-Tyr radical cation" RELATED [ChEBI:] synonym: "D-TyrH(.+)" RELATED [ChEBI:] synonym: "D-tyrosine cation radical residue" RELATED [ChEBI:] synonym: "D-tyrosine radical cation residue" RELATED [ChEBI:] is_a: CHEBI:32792 ! tyrosinyl radical cation residue relationship: is_conjugate_acid_of CHEBI:32781 ! D-tyrosinyl radical residue relationship: is_enantiomer_of CHEBI:32767 ! L-tyrosinyl radical cation residue relationship: is_substituent_group_from CHEBI:32776 ! D-tyrosinyl radical cation [Term] id: CHEBI:32783 name: tyrosinyl radical def: "An alpha-amino-acid radical that has formula C9H10NO3." [] synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BSOLAQMZTBVZLA-XWKXFZRBCV" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "tyrosine radical" RELATED [ChEBI:] synonym: "tyrosine(.)" RELATED [ChEBI:] synonym: "tyrosinyl" RELATED [ChEBI:] xref: Beilstein:2941069 "Beilstein Registry Number" is_a: CHEBI:33544 ! alpha-amino-acid radical relationship: has_functional_parent CHEBI:18186 ! tyrosine relationship: is_conjugate_base_of CHEBI:32787 ! tyrosinyl radical cation [Term] id: CHEBI:32784 name: tyrosinate(1-) def: "An alpha-amino-acid anion that has formula C9H10NO3." [] synonym: "2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "hydrogen tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/fC9H10NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-ICWGLPLQCJ" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "tyrosinate(1-)" EXACT [JCBN:] synonym: "tyrosine anion" RELATED [JCBN:] xref: Beilstein:3548387 "Beilstein Registry Number" xref: Beilstein:4139515 "Beilstein Registry Number" xref: Gmelin:329372 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:32785 ! tyrosinate(2-) relationship: is_conjugate_base_of CHEBI:18186 ! tyrosine [Term] id: CHEBI:32785 name: tyrosinate(2-) def: "An alpha-amino-acid anion that has formula C9H9NO3." [] synonym: "2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/fC9H9NO3/h11h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-PLSHDXFACM" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosinate(2-)" EXACT [JCBN:] synonym: "tyrosine dianion" RELATED [JCBN:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:32784 ! tyrosinate(1-) [Term] id: CHEBI:32786 name: tyrosinium def: "An alpha-amino-acid cation that has formula C9H12NO3." [] synonym: "1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "[NH3+]C(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/fC9H12NO3/h10,12H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-ZLNMIZNPCY" RELATED InChIKey [ChEBI:] synonym: "tyrosine cation" RELATED [JCBN:] synonym: "tyrosinium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:18186 ! tyrosine [Term] id: CHEBI:32787 name: tyrosinyl radical cation def: "An alpha-amino-acid radical cation that has formula C9H11NO3." [] synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MULVJZGDDYHMNG-XWKXFZRBCL" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "tyrosine cation radical" RELATED [ChEBI:] synonym: "tyrosine radical cation" RELATED [ChEBI:] synonym: "tyrosine(.1+)" RELATED [ChEBI:] xref: Beilstein:8630624 "Beilstein Registry Number" is_a: CHEBI:36901 ! alpha-amino-acid radical cation relationship: has_functional_parent CHEBI:18186 ! tyrosine relationship: is_conjugate_acid_of CHEBI:32783 ! tyrosinyl radical [Term] id: CHEBI:32788 name: tyrosin-O(4)-yl group synonym: "4-(2-amino-2-carboxyethyl)phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "tyrosin-O(4)-yl" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:18186 ! tyrosine [Term] id: CHEBI:32789 name: tyrosine residue synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] synonym: "tyrosine acid residue" RELATED [JCBN:] synonym: "tyrosine residue" EXACT [JCBN:] synonym: "tyrosyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:18186 ! tyrosine [Term] id: CHEBI:32790 name: tyrosinate residue synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] synonym: "tyrosinate residue" EXACT [JCBN:] is_a: CHEBI:35416 ! alpha-amino-acid residue anion [Term] id: CHEBI:32791 name: tyrosinyl radical residue synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] synonym: "tyrosine radical residue" RELATED [ChEBI:] is_a: CHEBI:35417 ! alpha-amino-acid residue radical relationship: is_conjugate_base_of CHEBI:32792 ! tyrosinyl radical cation residue relationship: is_substituent_group_from CHEBI:32783 ! tyrosinyl radical [Term] id: CHEBI:32792 name: tyrosinyl radical cation residue synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] synonym: "tyrosine cation radical residue" RELATED [ChEBI:] synonym: "tyrosine radical cation residue" RELATED [ChEBI:] is_a: CHEBI:35415 ! alpha-amino-acid residue cation is_a: CHEBI:35417 ! alpha-amino-acid residue radical relationship: is_conjugate_acid_of CHEBI:32791 ! tyrosinyl radical residue relationship: is_substituent_group_from CHEBI:32787 ! tyrosinyl radical cation [Term] id: CHEBI:32793 name: L-cystein-S-yl group synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2R)-2-amino-2-carboxyethyl]thio" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "L-cystein-S-yl" RELATED [JCBN:] is_a: CHEBI:32795 ! cystein-S-yl group relationship: is_enantiomer_of CHEBI:32794 ! D-cystein-S-yl group relationship: is_substituent_group_from CHEBI:17561 ! L-cysteine [Term] id: CHEBI:32794 name: D-cystein-S-yl group synonym: "[(2S)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2S)-2-amino-2-carboxyethyl]thio" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "D-cystein-S-yl" RELATED [JCBN:] is_a: CHEBI:32795 ! cystein-S-yl group relationship: is_enantiomer_of CHEBI:32793 ! L-cystein-S-yl group relationship: is_substituent_group_from CHEBI:16375 ! D-cysteine [Term] id: CHEBI:32795 name: cystein-S-yl group synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-amino-2-carboxyethyl)thio" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "cystein-S-yl" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15356 ! cysteine [Term] id: CHEBI:32796 name: (R)-2-hydroxyglutaric acid alt_id: CHEBI:18651 alt_id: CHEBI:310 alt_id: CHEBI:339 def: "A 2-hydroxyglutaric acid that has formula C5H8O5." [] synonym: "(2R)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "(R)-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-VCKMXKKJDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723806 "Beilstein Registry Number" xref: KEGG COMPOUND:C01087 "KEGG COMPOUND" xref: KEGG COMPOUND:C02911 "KEGG COMPOUND" is_a: CHEBI:17084 ! 2-hydroxyglutaric acid relationship: is_enantiomer_of CHEBI:32797 ! (S)-2-hydroxyglutaric acid [Term] id: CHEBI:32797 name: (S)-2-hydroxyglutaric acid alt_id: CHEBI:18739 alt_id: CHEBI:380 def: "A 2-hydroxyglutaric acid that has formula C5H8O5." [] synonym: "(2S)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HWXBTNAVRSUOJR-IQTGVIGADP" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723807 "Beilstein Registry Number" xref: Gmelin:1218919 "Gmelin Registry Number" xref: KEGG COMPOUND:13095-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C03196 "KEGG COMPOUND" is_a: CHEBI:17084 ! 2-hydroxyglutaric acid relationship: is_enantiomer_of CHEBI:32796 ! (R)-2-hydroxyglutaric acid [Term] id: CHEBI:32798 name: 9-cis,11-trans-octadecadienoic acid alt_id: CHEBI:20825 alt_id: CHEBI:2339 def: "An octadeca-9,11-dienoic acid that has formula C18H32O2." [] synonym: "(9Z,11E)-octadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E)-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-DIZLFNLADQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1726545 "Beilstein Registry Number" xref: KEGG COMPOUND:C04056 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030118 "LIPID MAPS instance" is_a: CHEBI:36025 ! octadeca-9,11-dienoic acid relationship: is_conjugate_acid_of CHEBI:17539 ! 9-cis,11-trans-octadecadienoate [Term] id: CHEBI:32800 name: (S)-mandelic acid alt_id: CHEBI:18787 alt_id: CHEBI:190136 alt_id: CHEBI:424 alt_id: CHEBI:45767 def: "A mandelic acid that has formula C8H8O3." [] synonym: "(2S)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-hydroxy(phenyl)ethanoic acid" RELATED [PDBeChem:] synonym: "(S)-2-Hydroxy-2-phenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-alpha-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "(S)-MANDELIC ACID" EXACT [PDBeChem:] synonym: "(S)-Mandelic acid" EXACT [KEGG COMPOUND:] synonym: "(S)-Mandelsaeure" RELATED [ChEBI:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-OXBADOFXDB" RELATED InChIKey [ChEBI:] synonym: "L-mandelic acid" RELATED [ChemIDplus:] synonym: "O[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2208678 "Beilstein Registry Number" xref: ChemIDplus:17199-29-0 "CAS Registry Number" xref: Gmelin:69017 "Gmelin Registry Number" xref: KEGG COMPOUND:611-72-3 "CAS Registry Number" xref: KEGG COMPOUND:90-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C01984 "KEGG COMPOUND" xref: PDBeChem:SMN "PDBeChem" is_a: CHEBI:35825 ! mandelic acid relationship: is_conjugate_acid_of CHEBI:17756 ! (S)-mandelate relationship: is_enantiomer_of CHEBI:17656 ! (R)-mandelic acid [Term] id: CHEBI:32802 name: (S)-4-hydroxymandelic acid alt_id: CHEBI:18758 alt_id: CHEBI:405 def: "A 4-hydroxymandelic acid that has formula C8H8O4." [] synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [KEGG COMPOUND:] synonym: "(S)-4-Hydroxymandelate" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-MLMLSQDADD" RELATED InChIKey [ChEBI:] synonym: "O[C@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:3199921 "Beilstein Registry Number" xref: KEGG COMPOUND:C03198 "KEGG COMPOUND" is_a: CHEBI:16388 ! 4-hydroxymandelic acid relationship: is_conjugate_acid_of CHEBI:17210 ! (S)-4-hydroxymandelate relationship: is_enantiomer_of CHEBI:32803 ! (R)-4-hydroxymandelic acid [Term] id: CHEBI:32803 name: (R)-4-hydroxymandelic acid alt_id: CHEBI:18672 alt_id: CHEBI:330 def: "A 4-hydroxymandelic acid that has formula C8H8O4." [] synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-OVWMGBBEDD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:6115539 "Beilstein Registry Number" xref: KEGG COMPOUND:C05343 "KEGG COMPOUND" is_a: CHEBI:16388 ! 4-hydroxymandelic acid relationship: is_conjugate_acid_of CHEBI:27996 ! (R)-4-hydroxymandelate relationship: is_enantiomer_of CHEBI:32802 ! (S)-4-hydroxymandelic acid [Term] id: CHEBI:32804 name: 4-hydroxymandelate alt_id: CHEBI:12008 alt_id: CHEBI:20409 synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHXHKYRQLYQUIH-UICIYXCWCI" RELATED InChIKey [ChEBI:] synonym: "OC(C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:25147 ! mandelate relationship: is_conjugate_base_of CHEBI:16388 ! 4-hydroxymandelic acid [Term] id: CHEBI:32805 name: cis-aconitic acid alt_id: CHEBI:10482 alt_id: CHEBI:23308 alt_id: CHEBI:351084 def: "An aconitic acid that has formula C6H6O6." [] synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-Aconitic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-/f/h7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-QECJGSJFDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725829 "Beilstein Registry Number" xref: ChemIDplus:585-84-2 "CAS Registry Number" xref: KEGG COMPOUND:585-84-2 "CAS Registry Number" xref: KEGG COMPOUND:C00417 "KEGG COMPOUND" is_a: CHEBI:22211 ! aconitic acid relationship: is_conjugate_acid_of CHEBI:16383 ! cis-aconitate(3-) [Term] id: CHEBI:32806 name: trans-aconitic acid alt_id: CHEBI:10719 alt_id: CHEBI:27070 alt_id: CHEBI:351088 def: "An aconitic acid that has formula C6H6O6." [] synonym: "(1E)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+/f/h7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTZCVFVGUGFEME-MKDSTABLDG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-Aconitic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:1725830 "Beilstein Registry Number" xref: ChemIDplus:4023-65-8 "CAS Registry Number" xref: Gmelin:1606182 "Gmelin Registry Number" xref: KEGG COMPOUND:4023-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C02341 "KEGG COMPOUND" is_a: CHEBI:22211 ! aconitic acid relationship: is_conjugate_acid_of CHEBI:15708 ! trans-aconitate(3-) [Term] id: CHEBI:32807 name: o-orsellinic acid alt_id: CHEBI:25621 alt_id: CHEBI:603165 alt_id: CHEBI:7791 def: "A dihydroxybenzoic acid that has formula C8H8O4." [] synonym: "2,4-dihydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-6-methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "4,6-Dihydroxy-o-toluic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKYESDOVDKZKV-WXRBYKJCCS" RELATED InChIKey [ChEBI:] synonym: "o-Orsellinic acid" EXACT [KEGG COMPOUND:] synonym: "orsellic acid" RELATED [ChemIDplus:] synonym: "Orsellinsaeure" RELATED [ChEBI:] xref: Beilstein:2211027 "Beilstein Registry Number" xref: ChemIDplus:480-64-8 "CAS Registry Number" xref: KEGG COMPOUND:480-64-8 "CAS Registry Number" xref: KEGG COMPOUND:C01839 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13010001 "LIPID MAPS instance" is_a: CHEBI:23778 ! dihydroxybenzoic acid relationship: is_conjugate_acid_of CHEBI:16162 ! o-orsellinate [Term] id: CHEBI:32808 name: (Z)-5-oxohex-2-enedioic acid alt_id: CHEBI:18818 alt_id: CHEBI:455 synonym: "(2Z)-5-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxalocrotonic acid" RELATED [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEDHTCVMHDXRH-YODKJKNMDM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03453 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36192 ! hex-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:16967 ! (Z)-5-oxohex-2-enedioate [Term] id: CHEBI:32809 name: 3-hydroxy-L-glutamic acid alt_id: CHEBI:1529 alt_id: CHEBI:20054 def: "A hydroxy-L-glutamic acid that has formula C5H9NO5." [] synonym: "(2S)-2-amino-3-hydroxypentanedioic acid" RELATED [IUPAC:] synonym: "3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-L-glutamic acid" EXACT [UniProt:] synonym: "3-Hydroxy-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-MXLOHXMVDZ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C(O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2502272 "Beilstein Registry Number" xref: KEGG COMPOUND:C03066 "KEGG COMPOUND" is_a: CHEBI:24659 ! hydroxy-L-glutamic acid relationship: is_conjugate_acid_of CHEBI:32810 ! 3-hydroxy-L-glutamate(1-) [Term] id: CHEBI:3281 name: CMP-2-trimethylaminoethylphosphonate is_a: CHEBI:37730 ! nucleotide 2-aminoethylphosphonate relationship: has_functional_parent CHEBI:15573 ! (2-aminoethyl)phosphonic acid [Term] id: CHEBI:32810 name: 3-hydroxy-L-glutamate(1-) synonym: "(2S)-2-ammonio-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "hydrogen 3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1/fC5H8NO5/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-UEYGNQDHDN" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 ! L-glutamate(1-) relationship: is_conjugate_acid_of CHEBI:17652 ! 3-hydroxy-L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:32809 ! 3-hydroxy-L-glutamic acid [Term] id: CHEBI:32811 name: 4-hydroxy-L-glutamic acid alt_id: CHEBI:1851 alt_id: CHEBI:20390 def: "A hydroxy-L-glutamic acid that has formula C5H9NO5." [] synonym: "(2S)-2-amino-4-hydroxypentanedioic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3?/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-OBHBPSLYDH" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1868867 "Beilstein Registry Number" xref: KEGG COMPOUND:C03079 "KEGG COMPOUND" is_a: CHEBI:24659 ! hydroxy-L-glutamic acid is_a: CHEBI:24662 ! hydroxy-amino acid relationship: is_conjugate_acid_of CHEBI:32812 ! 4-hydroxy-L-glutamate(1-) [Term] id: CHEBI:32812 name: 4-hydroxy-L-glutamate(1-) synonym: "(2S)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "hydrogen 4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1/fC5H8NO5/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-KIWXVOAZDN" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:29985 ! L-glutamate(1-) relationship: is_conjugate_acid_of CHEBI:16338 ! 4-hydroxy-L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:32811 ! 4-hydroxy-L-glutamic acid [Term] id: CHEBI:32813 name: N-amidino-L-aspartate alt_id: CHEBI:12488 alt_id: CHEBI:21669 synonym: "(2S)-2-carbamimidamidobutanedioate" RELATED [IUPAC:] synonym: "C5H7N3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2/t2-/m0/s1/fC5H7N3O4/h6,8H,7H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHOUVWJCQOYGG-ANBZGFHBDT" RELATED InChIKey [ChEBI:] synonym: "N-carbamimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:29993 ! L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:17072 ! N-amidino-L-aspartic acid [Term] id: CHEBI:32814 name: N-carbamoyl-L-aspartate alt_id: CHEBI:12593 alt_id: CHEBI:21687 def: "A N-carbamoyl-L-aspartic acid that has formula C5H6N2O5." [] synonym: "C5H6N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1/fC5H6N2O5/h7H,6H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HLKXYZVTANABHZ-LFAMFSPVDZ" RELATED InChIKey [ChEBI:] synonym: "N-carbamoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carbamoyl-L-aspartate" EXACT [ChEBI:] synonym: "NC(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:15859 ! N-carbamoyl-L-aspartic acid [Term] id: CHEBI:32815 name: enol-phenylpyruvic acid alt_id: CHEBI:10548 alt_id: CHEBI:23914 synonym: "2-hydroxy-3-phenylacrylic acid" RELATED [ChEBI:] synonym: "2-hydroxy-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "enol-alpha-Ketohydrocinnamic acid" RELATED [KEGG COMPOUND:] synonym: "enol-Phenylpyruvic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEDGUGJNLNLJSR-WXRBYKJCCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(O)=Cc1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2413207 "Beilstein Registry Number" xref: KEGG COMPOUND:C02763 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18308 ! acrylic acid relationship: is_conjugate_acid_of CHEBI:16815 ! enol-phenylpyruvate [Term] id: CHEBI:32816 name: pyruvic acid alt_id: CHEBI:26466 alt_id: CHEBI:45253 alt_id: CHEBI:8685 def: "A 2-oxo monocarboxylic acid that has formula C3H4O3." [] synonym: "2-ketopropionic acid" RELATED [ChemIDplus:] synonym: "2-oxopropanoic acid" RELATED [ChEBI:] synonym: "2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxopropansaeure" RELATED [ChemIDplus:] synonym: "2-Oxopropionsaeure" RELATED [ChemIDplus:] synonym: "acetylformic acid" RELATED [NIST Chemistry WebBook:] synonym: "acide pyruvique" RELATED [ChEBI:] synonym: "alpha-ketopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Oxopropionsaeure" RELATED [ChemIDplus:] synonym: "Brenztraubensaeure" RELATED [ChEBI:] synonym: "BTS" RELATED [ChemIDplus:] synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3COCOOH" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=LCTONWCANYUPML-JSWHHWTPCQ" RELATED InChIKey [ChEBI:] synonym: "Pyroracemic acid" RELATED [KEGG COMPOUND:] synonym: "pyruvic acid" EXACT [ChEBI:] synonym: "Pyruvic acid" EXACT [KEGG COMPOUND:] synonym: "PYRUVIC ACID" EXACT [PDBeChem:] xref: Beilstein:506211 "Beilstein Registry Number" xref: ChemIDplus:127-17-3 "CAS Registry Number" xref: Gmelin:101087 "Gmelin Registry Number" xref: KEGG COMPOUND:C00022 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060077 "LIPID MAPS instance" xref: NIST Chemistry WebBook:127-17-3 "CAS Registry Number" xref: PDBeChem:PYR "PDBeChem" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:15361 ! pyruvate [Term] id: CHEBI:32817 name: keto-3-deoxy-D-manno-octulosonic acid alt_id: CHEBI:1493 alt_id: CHEBI:20007 def: "A 3-deoxy-D-manno-octulosonic acid that has formula C8H14O8." [] synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-manno-2-octulosonate" RELATED [KEGG COMPOUND:] synonym: "3-deoxy-D-manno-2-octulosonic acid" RELATED [ChemIDplus:] synonym: "3-Deoxy-D-manno-octulosonate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxyoctulosonic acid" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=KYQCXUMVJGMDNG-FHVAFJIWDQ" RELATED InChIKey [ChEBI:] synonym: "KDO" RELATED [KEGG COMPOUND:] synonym: "keto-3-deoxy-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2455316 "Beilstein Registry Number" xref: ChemIDplus:10149-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C01187 "KEGG COMPOUND" is_a: CHEBI:11791 ! 3-deoxy-D-manno-octulosonic acid relationship: is_conjugate_acid_of CHEBI:16064 ! keto-3-deoxy-D-manno-octulosonate [Term] id: CHEBI:32818 name: N-(4-guanidinobutyl)-4-hydroxycinnamamide alt_id: CHEBI:12430 alt_id: CHEBI:21469 alt_id: CHEBI:21470 alt_id: CHEBI:7089 def: "A cinnamamide that has formula C14H20N4O2." [] synonym: "[H]C(=CC(=O)NCCCCNC(N)=N)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "C14H20N4O2" RELATED FORMULA [ChEBI:] synonym: "C14H20N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "coumarylagmatine" RELATED [ChEBI:] synonym: "InChI=1/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/f/h15,17-18H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AKIHYQWCLCDMMI-TVFBPTNWCZ" RELATED InChIKey [ChEBI:] synonym: "N-(4-guanidinobutyl)-4-hydroxycinnamamide" EXACT [ChEBI:] synonym: "N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-coumarylagmatine" RELATED [ChEBI:] xref: Beilstein:2658799 "Beilstein Registry Number" xref: KEGG COMPOUND:C04498 "KEGG COMPOUND" is_a: CHEBI:23247 ! cinnamamides relationship: is_conjugate_acid_of CHEBI:58644 ! N-(4-guanidiniumylbutyl)-4-hydroxycinnamamide [Term] id: CHEBI:32819 name: L-2-amino-4-chloropent-4-enoate alt_id: CHEBI:13049 alt_id: CHEBI:21197 def: "An alpha-amino-acid anion that has formula C5H7ClNO2." [] synonym: "(2S)-2-amino-4-chloropent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/p-1/t4-/m0/s1/fC5H7ClNO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLZNZXQYFWOBGU-NZAGSCQADJ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(Cl)=C)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:35935 ! pent-4-enoate relationship: is_conjugate_acid_of CHEBI:15885 ! L-2-amino-4-chloropent-4-enoic acid [Term] id: CHEBI:32820 name: L-threoninate def: "A threoninate that has formula C4H8NO3." [] synonym: "(2S,3R)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1/fC4H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-UBZWIAHPDT" RELATED InChIKey [ChEBI:] synonym: "L-threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonine anion" RELATED [JCBN:] xref: Beilstein:4376295 "Beilstein Registry Number" xref: Gmelin:464365 "Gmelin Registry Number" is_a: CHEBI:32832 ! threoninate relationship: is_conjugate_base_of CHEBI:16857 ! L-threonine relationship: is_enantiomer_of CHEBI:32827 ! D-threoninate [Term] id: CHEBI:32822 name: L-threoninium def: "A threoninium that has formula C4H10NO3." [] synonym: "(1S,2R)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1/fC4H10NO3/h5,7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-GFARLACSDW" RELATED InChIKey [ChEBI:] synonym: "L-threonine cation" RELATED [JCBN:] synonym: "L-threoninium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32833 ! threoninium relationship: is_conjugate_acid_of CHEBI:16857 ! L-threonine relationship: is_enantiomer_of CHEBI:32828 ! D-threoninium [Term] id: CHEBI:32823 name: L-threonyl group synonym: "(2S,3R)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "L-threonyl" RELATED [JCBN:] synonym: "Thr-" RELATED [JCBN:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37900 ! threonyl group relationship: is_enantiomer_of CHEBI:32829 ! D-threonyl group relationship: is_substituent_group_from CHEBI:16857 ! L-threonine [Term] id: CHEBI:32824 name: L-threonino group synonym: "-Thr" RELATED [JCBN:] synonym: "[(1S,2R)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "L-threonino" RELATED [JCBN:] is_a: CHEBI:26988 ! threonino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32830 ! D-threonino group relationship: is_substituent_group_from CHEBI:16857 ! L-threonine [Term] id: CHEBI:32825 name: L-threonin-O(3)-yl group synonym: "[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "L-threonin-O(3)-yl" RELATED [JCBN:] is_a: CHEBI:26985 ! threonin-O(3)-yl group relationship: is_enantiomer_of CHEBI:32831 ! D-threonin-O(3)-yl group relationship: is_substituent_group_from CHEBI:16857 ! L-threonine [Term] id: CHEBI:32826 name: D-allothreonine alt_id: CHEBI:251990 alt_id: CHEBI:29378 alt_id: CHEBI:31452 def: "An allothreonine that has formula C4H9NO3." [] synonym: "(2R,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "(2R,3R)-allothreonine" RELATED [ChemIDplus:] synonym: "(R)-allothreonine" RELATED [ChemIDplus:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-allo-Threonine" RELATED [KEGG COMPOUND:] synonym: "D-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Allothreonine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-QFAFBEHJDY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1721644 "Beilstein Registry Number" xref: ChemIDplus:24830-94-2 "CAS Registry Number" xref: KEGG COMPOUND:24830-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C12317 "KEGG COMPOUND" is_a: CHEBI:38262 ! allothreonine relationship: is_enantiomer_of CHEBI:28718 ! L-allothreonine relationship: is_tautomer_of CHEBI:58645 ! D-allothreonine zwitterion [Term] id: CHEBI:32827 name: D-threoninate def: "A threoninate that has formula C4H8NO3." [] synonym: "(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threonine anion" RELATED [JCBN:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1/fC4H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-JKLSQZDZDQ" RELATED InChIKey [ChEBI:] xref: Gmelin:1006174 "Gmelin Registry Number" is_a: CHEBI:32832 ! threoninate relationship: is_conjugate_base_of CHEBI:16398 ! D-threonine relationship: is_enantiomer_of CHEBI:32820 ! L-threoninate [Term] id: CHEBI:32828 name: D-threoninium def: "A threoninium that has formula C4H10NO3." [] synonym: "(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-threonine cation" RELATED [JCBN:] synonym: "D-threoninium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1/fC4H10NO3/h5,7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-HMCKRERADE" RELATED InChIKey [ChEBI:] is_a: CHEBI:32833 ! threoninium relationship: is_conjugate_acid_of CHEBI:16398 ! D-threonine relationship: is_enantiomer_of CHEBI:32822 ! L-threoninium [Term] id: CHEBI:32829 name: D-threonyl group synonym: "(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "D-Thr-" RELATED [JCBN:] synonym: "D-threonyl" RELATED [JCBN:] is_a: CHEBI:37900 ! threonyl group relationship: is_enantiomer_of CHEBI:32823 ! L-threonyl group relationship: is_substituent_group_from CHEBI:16398 ! D-threonine [Term] id: CHEBI:32830 name: D-threonino group synonym: "-D-Thr" RELATED [JCBN:] synonym: "[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "D-threonino" RELATED [JCBN:] is_a: CHEBI:26988 ! threonino group relationship: is_enantiomer_of CHEBI:32824 ! L-threonino group relationship: is_substituent_group_from CHEBI:16398 ! D-threonine [Term] id: CHEBI:32831 name: D-threonin-O(3)-yl group synonym: "[(1S,2R)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "D-threonin-O(3)-yl" RELATED [JCBN:] is_a: CHEBI:26985 ! threonin-O(3)-yl group relationship: is_enantiomer_of CHEBI:32825 ! L-threonin-O(3)-yl group relationship: is_substituent_group_from CHEBI:16398 ! D-threonine [Term] id: CHEBI:32832 name: threoninate synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "threonine anion" RELATED [JCBN:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:26986 ! threonine [Term] id: CHEBI:32833 name: threoninium synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "threonine cation" RELATED [JCBN:] synonym: "threoninium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:26986 ! threonine [Term] id: CHEBI:32835 name: threonine residue synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "threonine residue" EXACT [JCBN:] synonym: "threonyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:26986 ! threonine [Term] id: CHEBI:32836 name: L-serinate def: "A serinate that has formula C3H6NO3." [] synonym: "(2S)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1/fC3H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-FXKWUAQWDS" RELATED InChIKey [ChEBI:] synonym: "L-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-serine anion" RELATED [JCBN:] synonym: "N[C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4372751 "Beilstein Registry Number" xref: Gmelin:324693 "Gmelin Registry Number" is_a: CHEBI:32845 ! serinate relationship: is_conjugate_base_of CHEBI:17115 ! L-serine relationship: is_enantiomer_of CHEBI:32840 ! D-serinate [Term] id: CHEBI:32837 name: L-serinium def: "A serinium that has formula C3H8NO3." [] synonym: "(1S)-1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1/fC3H8NO3/h4,6H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-HLFZPYFBDF" RELATED InChIKey [ChEBI:] synonym: "L-serine cation" RELATED [JCBN:] synonym: "L-serinium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32846 ! serinium relationship: is_conjugate_acid_of CHEBI:17115 ! L-serine relationship: is_enantiomer_of CHEBI:32841 ! D-serinium [Term] id: CHEBI:32838 name: L-seryl group synonym: "(2S)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "L-seryl" RELATED [JCBN:] synonym: "Ser-" RELATED [JCBN:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37901 ! seryl group relationship: is_enantiomer_of CHEBI:32842 ! D-seryl group relationship: is_substituent_group_from CHEBI:17115 ! L-serine [Term] id: CHEBI:32839 name: L-serino group synonym: "-Ser" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "L-serino" RELATED [JCBN:] is_a: CHEBI:32847 ! serino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32843 ! D-serino group relationship: is_substituent_group_from CHEBI:17115 ! L-serine [Term] id: CHEBI:32840 name: D-serinate def: "A serinate that has formula C3H6NO3." [] synonym: "(2R)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "D-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-serine anion" RELATED [JCBN:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1/fC3H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-BNSZWDQRDJ" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:745975 "Gmelin Registry Number" is_a: CHEBI:32845 ! serinate relationship: is_conjugate_base_of CHEBI:16523 ! D-serine relationship: is_enantiomer_of CHEBI:32836 ! L-serinate [Term] id: CHEBI:32841 name: D-serinium def: "A serinium that has formula C3H8NO3." [] synonym: "(1R)-1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "[NH3+][C@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "D-serine cation" RELATED [JCBN:] synonym: "D-serinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1/fC3H8NO3/h4,6H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-CKDNRZGYDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:32846 ! serinium relationship: is_conjugate_acid_of CHEBI:16523 ! D-serine relationship: is_enantiomer_of CHEBI:32837 ! L-serinium [Term] id: CHEBI:32842 name: D-seryl group synonym: "(2R)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "D-Ser-" RELATED [JCBN:] synonym: "D-seryl" RELATED [JCBN:] is_a: CHEBI:37901 ! seryl group relationship: is_enantiomer_of CHEBI:32838 ! L-seryl group relationship: is_substituent_group_from CHEBI:16523 ! D-serine [Term] id: CHEBI:32843 name: D-serino group synonym: "-D-Ser" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "D-serino" RELATED [JCBN:] is_a: CHEBI:32847 ! serino group relationship: is_enantiomer_of CHEBI:32839 ! L-serino group relationship: is_substituent_group_from CHEBI:16523 ! D-serine [Term] id: CHEBI:32844 name: N-acetyl-4-O-acetylneuraminic acid alt_id: CHEBI:21496 alt_id: CHEBI:7106 def: "A N-acetyl-O-acetylneuraminic acid that has formula C13H21NO10." [] synonym: "4-O-acetyl-N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1/f/h14,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVBIMVQYUKOENY-VMSAHPIPDV" RELATED InChIKey [ChEBI:] xref: Beilstein:5630815 "Beilstein Registry Number" xref: ChemIDplus:16655-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C04015 "KEGG COMPOUND" is_a: CHEBI:21569 ! N-acetyl-O-acetylneuraminic acid relationship: is_conjugate_acid_of CHEBI:29006 ! N-acetyl-4-O-acetylneuraminate [Term] id: CHEBI:32845 name: serinate def: "An alpha-amino-acid anion that has formula C3H6NO3." [] synonym: "2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/fC3H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-IREWQUDXCU" RELATED InChIKey [ChEBI:] synonym: "NC(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "serine anion" RELATED [JCBN:] xref: Gmelin:324692 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:17822 ! serine [Term] id: CHEBI:32846 name: serinium def: "An alpha-amino-acid cation that has formula C3H8NO3." [] synonym: "1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "[NH3+]C(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/fC3H8NO3/h4,6H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-GWGUQUJKCM" RELATED InChIKey [ChEBI:] synonym: "serine cation" RELATED [JCBN:] synonym: "serinium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1925675 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:17822 ! serine [Term] id: CHEBI:32847 name: serino group synonym: "(1-carboxy-2-hydroxyethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "serino" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:17822 ! serine [Term] id: CHEBI:32848 name: serine residue synonym: "C3H5NO2" RELATED FORMULA [ChEBI:] synonym: "serine residue" EXACT [JCBN:] synonym: "seryl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:17822 ! serine [Term] id: CHEBI:32849 name: TEMPO def: "An aminoxyl that has formula C9H18NO." [] synonym: "(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,5,5-tetramethylpentamethylene nitroxide" RELATED [NIST Chemistry WebBook:] synonym: "2,2,6,6-tetramethyl-1-piperidinyloxy" RELATED [NIST Chemistry WebBook:] synonym: "2,2,6,6-tetramethylpiperidinooxy radical" RELATED [NIST Chemistry WebBook:] synonym: "C9H18NO" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCCC(C)(C)N1[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QYTDEUPAUMOIOP-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "TEMPO" EXACT [ChemIDplus:] xref: ChemIDplus:1422418 "Beilstein Registry Number" xref: ChemIDplus:2564-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2564-83-2 "CAS Registry Number" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:39477 ! aminoxyls [Term] id: CHEBI:32850 name: N,N,N',N'-tetramethylethylenediamine def: "A tertiary amine base widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation." [] synonym: "C6H16N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWYHDKDOAIKMQN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N'-tetramethyl-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N',N'-tetramethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'-tetramethylethylenediamine" EXACT [ChemIDplus:] synonym: "TEMED" RELATED [ChEBI:] synonym: "tetramethyldiaminoethane" RELATED [ChemIDplus:] synonym: "TMEDA" RELATED [ChemIDplus:] synonym: "tmen" RELATED [IUPAC:] xref: Beilstein:1732991 "Beilstein Registry Number" xref: ChemIDplus:110-18-9 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: Gmelin:2707 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-18-9 "CAS Registry Number" is_a: CHEBI:31577 ! ethylenediamine derivatives [Term] id: CHEBI:32851 name: L-valinate def: "A valinate that has formula C5H10NO2." [] synonym: "(2S)-2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1/fC5H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-SLFURURJDJ" RELATED InChIKey [ChEBI:] synonym: "L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-valine anion" RELATED [JCBN:] xref: Beilstein:3933569 "Beilstein Registry Number" xref: Gmelin:325409 "Gmelin Registry Number" is_a: CHEBI:32859 ! valinate relationship: is_conjugate_base_of CHEBI:16414 ! L-valine relationship: is_enantiomer_of CHEBI:32855 ! D-valinate [Term] id: CHEBI:32852 name: L-valinium def: "A valinium that has formula C5H12NO2." [] synonym: "(1S)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1/fC5H12NO2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-BGWVCCIXDJ" RELATED InChIKey [ChEBI:] synonym: "L-valine cation" RELATED [JCBN:] synonym: "L-valinium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32860 ! valinium relationship: is_conjugate_acid_of CHEBI:16414 ! L-valine relationship: is_enantiomer_of CHEBI:32856 ! D-valinium [Term] id: CHEBI:32853 name: L-valyl group synonym: "(2S)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] synonym: "L-valyl" RELATED [JCBN:] synonym: "Val-" RELATED [JCBN:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37897 ! valyl group relationship: is_enantiomer_of CHEBI:32857 ! D-valyl group relationship: is_substituent_group_from CHEBI:16414 ! L-valine [Term] id: CHEBI:32854 name: L-valino group synonym: "-Val" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "L-valino" RELATED [JCBN:] is_a: CHEBI:27268 ! valino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32858 ! D-valino group relationship: is_substituent_group_from CHEBI:16414 ! L-valine [Term] id: CHEBI:32855 name: D-valinate def: "A valinate that has formula C5H10NO2." [] synonym: "(2R)-2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-valine anion" RELATED [JCBN:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1/fC5H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-YBXWEPBBDZ" RELATED InChIKey [ChEBI:] xref: Gmelin:325408 "Gmelin Registry Number" is_a: CHEBI:32859 ! valinate relationship: is_conjugate_base_of CHEBI:27477 ! D-valine relationship: is_enantiomer_of CHEBI:32851 ! L-valinate [Term] id: CHEBI:32856 name: D-valinium def: "A valinium that has formula C5H12NO2." [] synonym: "(1R)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-valine cation" RELATED [JCBN:] synonym: "D-valinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1/fC5H12NO2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-GDELBSQRDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:32860 ! valinium relationship: is_conjugate_acid_of CHEBI:27477 ! D-valine relationship: is_enantiomer_of CHEBI:32852 ! L-valinium [Term] id: CHEBI:32857 name: D-valyl group synonym: "(2R)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] synonym: "D-Val-" RELATED [JCBN:] synonym: "D-valyl" RELATED [JCBN:] is_a: CHEBI:37897 ! valyl group relationship: is_enantiomer_of CHEBI:32853 ! L-valyl group relationship: is_substituent_group_from CHEBI:27477 ! D-valine [Term] id: CHEBI:32858 name: D-valino group synonym: "-D-Val" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "D-valino" RELATED [JCBN:] is_a: CHEBI:27268 ! valino group relationship: is_enantiomer_of CHEBI:32854 ! L-valino group relationship: is_substituent_group_from CHEBI:27477 ! D-valine [Term] id: CHEBI:32859 name: valinate def: "An alpha-amino-acid anion that has formula C5H10NO2." [] synonym: "2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/fC5H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-LAMCHRJHCU" RELATED InChIKey [ChEBI:] synonym: "val(-)" RELATED [IUPAC:] synonym: "valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "valine anion" RELATED [JCBN:] xref: Gmelin:49876 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:27266 ! valine [Term] id: CHEBI:3286 name: cabergoline def: "(8R)-Ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by allyl, and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia." [] synonym: "(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide" RELATED [ChEBI:] synonym: "(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide" RELATED [ChEBI:] synonym: "1-((6-allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea" RELATED [ChemIDplus:] synonym: "1-[(6-allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea" RELATED [ChEBI:] synonym: "1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea" RELATED [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC" RELATED SMILES [ChEBI:] synonym: "C26H37N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cabergolina" RELATED INN [ChemIDplus:] synonym: "cabergoline" RELATED INN [ChemIDplus:] synonym: "Cabergoline" EXACT [KEGG COMPOUND:] synonym: "cabergolinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=KORNTPPJEAJQIU-VXXMIMLHDS" RELATED InChIKey [ChEBI:] xref: Beilstein:6020775 "Beilstein Registry Number" xref: ChemIDplus:81409-90-7 "CAS Registry Number" xref: DrugBank:DB00248 "DrugBank" xref: KEGG COMPOUND:81409-90-7 "CAS Registry Number" xref: KEGG COMPOUND:C08187 "KEGG COMPOUND" xref: KEGG DRUG:D00987 "KEGG DRUG" xref: Patent:BE888243 "Patent" xref: Patent:US4526892 "Patent" is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:51065 ! dopamine agonist [Term] id: CHEBI:32860 name: valinium def: "An alpha-amino-acid cation that has formula C5H12NO2." [] synonym: "1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "H2val(+)" RELATED [IUPAC:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/fC5H12NO2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZSNJWFQEVHDMF-ZYVUUKTHCX" RELATED InChIKey [ChEBI:] synonym: "valine cation" RELATED [JCBN:] synonym: "valinium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1651060 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:27266 ! valine [Term] id: CHEBI:32861 name: valine residue synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "valine residue" EXACT [JCBN:] synonym: "valyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:27266 ! valine [Term] id: CHEBI:32862 name: L-prolinate def: "A prolinate that has formula C5H8NO2." [] synonym: "(2S)-pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "[O-]C(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1/fC5H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-UUYPWTBKDC" RELATED InChIKey [ChEBI:] synonym: "L-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-proline anion" RELATED [JCBN:] xref: Beilstein:4307988 "Beilstein Registry Number" xref: Gmelin:82610 "Gmelin Registry Number" is_a: CHEBI:32871 ! prolinate relationship: is_conjugate_base_of CHEBI:17203 ! L-proline relationship: is_enantiomer_of CHEBI:32867 ! D-prolinate [Term] id: CHEBI:32863 name: secondary amine alt_id: CHEBI:26618 alt_id: CHEBI:9078 def: "A compound formally derived from ammonia by replacing two hydrogen atoms by hydrocarbyl groups." [] synonym: "[H]N([*])[*]" RELATED SMILES [ChEBI:] synonym: "HNR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "R2NH" RELATED [IUPAC:] synonym: "Secondary amine" EXACT [KEGG COMPOUND:] synonym: "secondary amines" EXACT IUPAC_NAME [IUPAC:] synonym: "sekundaeres Amin" RELATED [ChEBI:] xref: KEGG COMPOUND:C02324 "KEGG COMPOUND" is_a: CHEBI:32952 ! amine is_a: CHEBI:50995 ! secondary amino compound [Term] id: CHEBI:32864 name: L-prolinium def: "A prolinium that has formula C5H10NO2." [] synonym: "(2S)-2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1/fC5H10NO2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-ZMRWAYREDW" RELATED InChIKey [ChEBI:] synonym: "L-proline cation" RELATED [JCBN:] synonym: "L-prolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] xref: Gmelin:363493 "Gmelin Registry Number" is_a: CHEBI:32872 ! prolinium relationship: is_conjugate_acid_of CHEBI:17203 ! L-proline relationship: is_enantiomer_of CHEBI:32868 ! D-prolinium [Term] id: CHEBI:32865 name: L-prolyl group synonym: "(2S)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO" RELATED FORMULA [ChEBI:] synonym: "L-prolyl" RELATED [JCBN:] synonym: "Pro-" RELATED [JCBN:] is_a: CHEBI:26274 ! prolyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32869 ! D-prolyl group relationship: is_substituent_group_from CHEBI:17203 ! L-proline [Term] id: CHEBI:32866 name: L-prolino group synonym: "(2S)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "-Pro" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "L-prolino" RELATED [JCBN:] is_a: CHEBI:32873 ! prolino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32870 ! D-prolino group relationship: is_substituent_group_from CHEBI:17203 ! L-proline [Term] id: CHEBI:32867 name: D-prolinate def: "A prolinate that has formula C5H8NO2." [] synonym: "(2R)-pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "[O-]C(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "D-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-proline anion" RELATED [JCBN:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1/fC5H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-NPXYRFGZDP" RELATED InChIKey [ChEBI:] xref: Gmelin:533350 "Gmelin Registry Number" is_a: CHEBI:32871 ! prolinate relationship: is_conjugate_base_of CHEBI:16313 ! D-proline relationship: is_enantiomer_of CHEBI:32862 ! L-prolinate [Term] id: CHEBI:32868 name: D-prolinium def: "A prolinium that has formula C5H10NO2." [] synonym: "(2R)-2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "D-proline cation" RELATED [JCBN:] synonym: "D-prolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1/fC5H10NO2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-XQMHKNMADE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] xref: Gmelin:363492 "Gmelin Registry Number" is_a: CHEBI:32872 ! prolinium relationship: is_conjugate_acid_of CHEBI:16313 ! D-proline relationship: is_enantiomer_of CHEBI:32864 ! L-prolinium [Term] id: CHEBI:32869 name: D-prolyl group synonym: "(2R)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO" RELATED FORMULA [ChEBI:] synonym: "D-Pro-" RELATED [ChEBI:] synonym: "D-prolyl" RELATED [JCBN:] is_a: CHEBI:26274 ! prolyl group relationship: is_enantiomer_of CHEBI:32865 ! L-prolyl group relationship: is_substituent_group_from CHEBI:16313 ! D-proline [Term] id: CHEBI:32870 name: D-prolino group synonym: "(2R)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Pro" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "D-prolino" RELATED [JCBN:] is_a: CHEBI:32873 ! prolino group relationship: is_enantiomer_of CHEBI:32866 ! L-prolino group relationship: is_substituent_group_from CHEBI:16313 ! D-proline [Term] id: CHEBI:32871 name: prolinate def: "An alpha-amino-acid anion that has formula C5H8NO2." [] synonym: "[O-]C(=O)C1CCCN1" RELATED SMILES [ChEBI:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-ULPHEYBICO" RELATED InChIKey [ChEBI:] synonym: "pro(-)" RELATED [IUPAC:] synonym: "prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "proline anion" RELATED [JCBN:] synonym: "pyrrolidine-2-carboxylate" RELATED [IUPAC:] xref: Beilstein:5387795 "Beilstein Registry Number" xref: Gmelin:50151 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:26271 ! proline [Term] id: CHEBI:32872 name: prolinium def: "An alpha-amino-acid cation that has formula C5H10NO2." [] synonym: "2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "H2pro(+)" RELATED [IUPAC:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/fC5H10NO2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONIBWKKTOPOVIA-OLCFAQCRCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "proline cation" RELATED [JCBN:] synonym: "prolinium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:26271 ! proline [Term] id: CHEBI:32873 name: prolino group synonym: "2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "prolino" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:26271 ! proline [Term] id: CHEBI:32874 name: proline residue synonym: "C5H7NO" RELATED FORMULA [ChEBI:] synonym: "proline residue" EXACT [JCBN:] synonym: "prolyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:26271 ! proline [Term] id: CHEBI:32875 name: methyl group alt_id: CHEBI:2449 alt_id: CHEBI:25251 alt_id: CHEBI:25252 alt_id: CHEBI:48801 synonym: "-CH3" RELATED [IUPAC:] synonym: "-Me" RELATED [IUPAC:] synonym: "alanine side-chain" RELATED [ChEBI:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "CH3-" RELATED [IUPAC:] synonym: "group methyle" RELATED [ChEBI:] synonym: "grupo metilo" RELATED [ChEBI:] synonym: "methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "METHYL GROUP" EXACT [PDBeChem:] synonym: "Methylgruppe" RELATED [ChEBI:] xref: PDBeChem:CH3 "PDBeChem" is_a: CHEBI:22323 ! alkyl group is_a: CHEBI:50325 ! canonical amino-acid side-chain relationship: is_substituent_group_from CHEBI:16183 ! methane [Term] id: CHEBI:32876 name: tertiary amine alt_id: CHEBI:26879 alt_id: CHEBI:9458 def: "A compound formally derived from ammonia by replacing three hydrogen atoms by hydrocarbyl groups." [] synonym: "[*]N([*])[*]" RELATED SMILES [ChEBI:] synonym: "NR3" RELATED FORMULA [KEGG COMPOUND:] synonym: "R3N" RELATED [IUPAC:] synonym: "tertiaeres Amin" RELATED [ChEBI:] synonym: "Tertiary amine" EXACT [KEGG COMPOUND:] synonym: "tertiary amines" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02196 "KEGG COMPOUND" is_a: CHEBI:32952 ! amine is_a: CHEBI:50996 ! tertiary amino compound [Term] id: CHEBI:32877 name: primary amine alt_id: CHEBI:26263 alt_id: CHEBI:26265 alt_id: CHEBI:8407 alt_id: CHEBI:8409 def: "A compound formally derived from ammonia by replacing one hydrogen atom by a hydrocarbyl group." [] synonym: "H2NR" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[*]" RELATED SMILES [ChEBI:] synonym: "primaeres Amin" RELATED [ChEBI:] synonym: "Primary amine" EXACT [KEGG COMPOUND:] synonym: "primary amines" EXACT IUPAC_NAME [IUPAC:] synonym: "Primary monoamine" RELATED [KEGG COMPOUND:] synonym: "R-NH2" RELATED [IUPAC:] xref: KEGG COMPOUND:C00893 "KEGG COMPOUND" xref: KEGG COMPOUND:C02580 "KEGG COMPOUND" is_a: CHEBI:32952 ! amine is_a: CHEBI:50994 ! primary amino compound [Term] id: CHEBI:32878 name: alkene alt_id: CHEBI:22320 alt_id: CHEBI:2581 def: "An acyclic branched or unbranched hydrocarbon having one carbon-carbon double bond and the general formula CnH2n. Acyclic branched or unbranched hydrocarbons having more than one double bond are alkadienes, alkatrienes, etc." [] synonym: "Alkene" EXACT [KEGG COMPOUND:] synonym: "alkenes" RELATED [ChEBI:] synonym: "C2H2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "olefin" RELATED [ChEBI:] xref: KEGG COMPOUND:C01372 "KEGG COMPOUND" is_a: CHEBI:33645 ! acyclic olefin [Term] id: CHEBI:32879 name: propane alt_id: CHEBI:322072 def: "An alkane that has formula C3H8." [] synonym: "C3H8" RELATED FORMULA [ChEBI:] synonym: "CCC" RELATED SMILES [ChEBI:] synonym: "CH3-CH2-CH3" RELATED [IUPAC:] synonym: "InChI=1/C3H8/c1-3-2/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ATUOYWHBWRKTHZ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Propan" RELATED [ChEBI:] synonym: "propane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1730718 "Beilstein Registry Number" xref: ChemIDplus:74-98-6 "CAS Registry Number" xref: Gmelin:25044 "Gmelin Registry Number" xref: NIST Chemistry WebBook:74-98-6 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32880 name: pentan-2-yl group synonym: "1-methylbutyl" RELATED [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] synonym: "CH3-CH2-CH2-CH(CH3)-" RELATED [IUPAC:] synonym: "pentan-2-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:37830 ! pentane [Term] id: CHEBI:32881 name: pentan-3-yl group synonym: "(CH3-CH2)2CH-" RELATED [IUPAC:] synonym: "1-ethylpropyl" RELATED [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] synonym: "pentan-3-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:37830 ! pentane [Term] id: CHEBI:32882 name: 3-methylbutan-2-yl group synonym: "(CH3)2CH(CH3)-" RELATED [IUPAC:] synonym: "1,2-dimethylpropyl" RELATED [IUPAC:] synonym: "3-methylbutan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:30362 ! isopentane [Term] id: CHEBI:32888 name: gamma-hexachlorocyclohexane alt_id: CHEBI:10567 alt_id: CHEBI:116654 alt_id: CHEBI:24184 alt_id: CHEBI:6473 def: "A cyclodiene organochlorine insecticide that has formula C6H6Cl6." [] synonym: "(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2c,3t,4c,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG COMPOUND:] synonym: "Benzene hexachloride" RELATED [KEGG COMPOUND:] synonym: "C6H6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:] synonym: "gamma-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "gamma-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "gamma-BHC" RELATED [NIST Chemistry WebBook:] synonym: "gamma-HCH" RELATED [NIST Chemistry WebBook:] synonym: "gamma-HCH" RELATED [ChEBI:] synonym: "gamma-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "gamma-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:] synonym: "gamma-Hexachlorzyklohexan" RELATED [ChEBI:] synonym: "gamma-lindane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRBU" RELATED InChIKey [ChEBI:] synonym: "Kwell" RELATED [NIST Chemistry WebBook:] synonym: "Lindan" RELATED [ChEBI:] synonym: "Lindane" RELATED [KEGG COMPOUND:] xref: Beilstein:1907337 "Beilstein Registry Number" xref: ChemIDplus:58-89-9 "CAS Registry Number" xref: Gmelin:2179629 "Gmelin Registry Number" xref: KEGG COMPOUND:58-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C06595 "KEGG COMPOUND" xref: KEGG COMPOUND:C07075 "KEGG COMPOUND" xref: NIST Chemistry WebBook:55963-79-6 "CAS Registry Number" xref: NIST Chemistry WebBook:58-89-9 "CAS Registry Number" xref: UM-BBD:c0141 "UM-BBD compID" is_a: CHEBI:23457 ! cyclodiene organochlorine insecticide is_a: CHEBI:24536 ! hexachlorocyclohexane relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33288 ! rodenticide relationship: has_role CHEBI:38706 ! pediculicide relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist [Term] id: CHEBI:32890 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl group alt_id: CHEBI:21585 alt_id: CHEBI:7172 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H57N2O25" RELATED FORMULA [ChEBI:] synonym: "C34H57N2O26R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04937 "KEGG COMPOUND" is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:32892 name: nonane alt_id: CHEBI:322311 def: "An alkane that has formula C9H20." [] synonym: "C9H20" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]7-CH3" RELATED [IUPAC:] synonym: "InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKIMMITUMNQMOS-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "n-nonane" RELATED [NIST Chemistry WebBook:] synonym: "Nonan" RELATED [ChEBI:] synonym: "nonane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1696917 "Beilstein Registry Number" xref: ChemIDplus:111-84-2 "CAS Registry Number" xref: Gmelin:240576 "Gmelin Registry Number" xref: NIST Chemistry WebBook:111-84-2 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32896 name: (2R)-O-phospho-3-sulfolactic acid alt_id: CHEBI:10859 alt_id: CHEBI:1265 def: "A carboxyalkanesulfonic acid that has formula C3H7O9PS." [] synonym: "(2R)-2-(phosphonooxy)-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-Phospho-3-sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(2R)-O-phospho-3-sulfolactic acid" EXACT [UniProt:] synonym: "(2R)-Phosphosulfolactate" RELATED [KEGG COMPOUND:] synonym: "C3H7O9PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1/f/h4,6-7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CABHHUMGNFUZCZ-RGSULCITDS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11536 "KEGG COMPOUND" is_a: CHEBI:36952 ! carboxyalkyl phosphate is_a: CHEBI:38031 ! carboxyalkanesulfonic acid relationship: has_functional_parent CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:15597 ! (2R)-2-O-phosphonato-3-sulfonatolactate [Term] id: CHEBI:32897 name: 10-deacetyl-2-debenzoylbaccatin III alt_id: CHEBI:11299 alt_id: CHEBI:29460 def: "A tetracyclic diterpenoid that has formula C22H32O9." [] synonym: "10-Deacetyl-2-debenzoylbaccatin III" EXACT [KEGG COMPOUND:] synonym: "5beta,20-epoxy-1,2alpha,7beta,10beta,13alpha-pentahydroxy-9-oxotax-11-en-4alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "C22H32O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHXBWTCSJBQSGI-QOBCYHTABG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11899 "KEGG COMPOUND" is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_functional_parent CHEBI:32898 ! baccatin III [Term] id: CHEBI:32898 name: baccatin III alt_id: CHEBI:13870 alt_id: CHEBI:158040 alt_id: CHEBI:29546 def: "A tetracyclic diterpenoid that has formula C31H38O11." [] synonym: "5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one" RELATED [ChemIDplus:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "Baccatin III" EXACT [KEGG COMPOUND:] synonym: "C31H38O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVMSOCFBDVBLFW-VHLOTGQHBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1445625 "Beilstein Registry Number" xref: ChemIDplus:27548-93-2 "CAS Registry Number" xref: KEGG COMPOUND:27548-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C11900 "KEGG COMPOUND" is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_parent_hydride CHEBI:36064 ! taxane [Term] id: CHEBI:32900 name: undecyl group synonym: "C11H23" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]10-" RELATED [IUPAC:] synonym: "Und" RELATED [CBN:] synonym: "undecan-1-yl" RELATED [ChEBI:] synonym: "undecyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:46342 ! undecane [Term] id: CHEBI:32902 name: gibberellin A4 alt_id: CHEBI:24244 alt_id: CHEBI:29597 alt_id: CHEBI:42806 def: "A C19-gibberellin that has formula C19H24O5." [] synonym: "(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, 1,4a-lactone" RELATED [ChemIDplus:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA4" RELATED [ChemIDplus:] synonym: "gibberellin 4" RELATED [ChEBI:] synonym: "Gibberellin A4" EXACT [KEGG COMPOUND:] synonym: "GIBBERELLIN A4" EXACT [PDBeChem:] synonym: "InChI=1/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSQSQJNRHICNNH-UIEGTMJDDR" RELATED InChIKey [ChEBI:] xref: Beilstein:46820 "Beilstein Registry Number" xref: ChemIDplus:468-44-0 "CAS Registry Number" xref: KEGG COMPOUND:468-44-0 "CAS Registry Number" xref: KEGG COMPOUND:C11864 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170021 "LIPID MAPS instance" xref: PDBeChem:GA4 "PDBeChem" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:32903 name: gibberellin A7 alt_id: CHEBI:24248 alt_id: CHEBI:29603 def: "A C19-gibberellin that has formula C19H22O5." [] synonym: "(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a-dihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone" RELATED [ChemIDplus:] synonym: "(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA7" RELATED [ChEBI:] synonym: "gibberellin 7" RELATED [ChEBI:] synonym: "Gibberellin A7" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEEGHKWOBVVBTQ-UIEGTMJDDT" RELATED InChIKey [ChEBI:] xref: Beilstein:1439710 "Beilstein Registry Number" xref: Beilstein:8359138 "Beilstein Registry Number" xref: ChemIDplus:510-75-8 "CAS Registry Number" xref: KEGG COMPOUND:510-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C11867 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104170024 "LIPID MAPS instance" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:32904 name: twistane def: "A polycyclic alkane that has formula C10H16." [] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "C1CC2CC3CCC2CC13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-2-8-6-9-3-4-10(8)5-7(1)9/h7-10H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AEVSQVUUXPSWPL-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "tricyclo[4.4.0.0(3,8)]decane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1919499 "Beilstein Registry Number" xref: Beilstein:2232311 "Beilstein Registry Number" is_a: CHEBI:35713 ! polycyclic alkane [Term] id: CHEBI:32905 name: hexafluoroethane alt_id: CHEBI:290835 def: "A fluoroalkane that has formula C2F6." [] synonym: "1,1,1,2,2,2-hexafluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2F6" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2F6/c3-1(4,5)2(6,7)8" RELATED InChI [ChEBI:] synonym: "InChIKey=WMIYKQLTONQJES-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "perfluoroethane" RELATED [ChemIDplus:] xref: ChemIDplus:1740328 "Beilstein Registry Number" xref: ChemIDplus:76-16-4 "CAS Registry Number" xref: Gmelin:82467 "Gmelin Registry Number" xref: NIST Chemistry WebBook:76-16-4 "CAS Registry Number" is_a: CHEBI:24067 ! fluoroalkane is_a: CHEBI:38824 ! fluorocarbon [Term] id: CHEBI:32906 name: gibberellin A24 alt_id: CHEBI:24240 alt_id: CHEBI:29591 def: "A C20-gibberellin that has formula C20H26O5." [] synonym: "(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bR,7R,9aR,10S,10aS)-4a-formyl-1-methyl-8-methylidene-1,2,3,4,4a,5,6,7,8,9,10a-dodecahydro-10H-benzo[a]azulene-1,10-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "GA24" RELATED [ChEBI:] synonym: "gibberellin 24" RELATED [ChEBI:] synonym: "Gibberellin A24" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=QQRSSHFHXYSOMF-BDNVUJMVDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:19427-32-8 "CAS Registry Number" xref: LIPID MAPS:LMPR0104170018 "LIPID MAPS instance" is_a: CHEBI:20859 ! C20-gibberellin is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:32908 name: tridecyl group synonym: "C13H27" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]12-" RELATED [IUPAC:] synonym: "tridecyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:35998 ! tridecane [Term] id: CHEBI:32909 name: pentadecyl group synonym: "C15H31" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]14-" RELATED [IUPAC:] synonym: "pentadecyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:28897 ! pentadecane [Term] id: CHEBI:32913 name: hexadecane-1-sulfonate def: "An alkanesulfonate that has formula C16H33O3S." [] synonym: "C16H33O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "cetylsulfonate" RELATED [ChEBI:] synonym: "hexadecane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)/p-1/fC16H33O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSILHZFTFWOUJR-UXLJDKMKCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3907310 "Beilstein Registry Number" xref: Gmelin:245901 "Gmelin Registry Number" is_a: CHEBI:22318 ! alkanesulfonate relationship: is_conjugate_base_of CHEBI:43043 ! hexadecane-1-sulfonic acid [Term] id: CHEBI:32914 name: cetylpyridinium alt_id: CHEBI:214108 def: "A pyridinium ion that has formula C21H38N." [] synonym: "1-hexadecylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H38N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEUSVAOJNUQRTM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N-hexadecylpyridinium" RELATED [ChemIDplus:] xref: ChemIDplus:1431415 "Beilstein Registry Number" xref: ChemIDplus:7773-52-6 "CAS Registry Number" xref: Gmelin:342398 "Gmelin Registry Number" is_a: CHEBI:50334 ! pyridinium ion [Term] id: CHEBI:32915 name: cetylpyridinium chloride def: "A pyridinium salt that has formula C21H38ClN." [] synonym: "1-cetylpyridinium chloride" RELATED [ChemIDplus:] synonym: "1-hexadecylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-palmitylpyridinium chloride" RELATED [ChemIDplus:] synonym: "[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "C21H38ClN" RELATED FORMULA [ChEBI:] synonym: "cetylpyridinium chloride anhydrous" RELATED [ChemIDplus:] synonym: "hexadecylpyridinium chloride" RELATED [ChemIDplus:] synonym: "InChI=1/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1/fC21H38N.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMKDRGPMQRFJGP-QJFXSGAVCY" RELATED InChIKey [ChEBI:] synonym: "N-cetylpyridinium chloride" RELATED [ChemIDplus:] synonym: "N-hexadecylpyridinium chloride" RELATED [ChemIDplus:] xref: Beilstein:3578606 "Beilstein Registry Number" xref: ChemIDplus:123-03-5 "CAS Registry Number" xref: Gmelin:33016 "Gmelin Registry Number" is_a: CHEBI:38188 ! pyridinium salt relationship: has_part CHEBI:32914 ! cetylpyridinium [Term] id: CHEBI:32916 name: naphthalene-1,3,6-trisulfonic acid def: "A naphthalenesulfonic acid that has formula C10H8O9S3." [] synonym: "1,3,6-naphthalenetrisulfonic acid" RELATED [ChemIDplus:] synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/f/h11,14,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPBSAMLXSQCSOX-NIBQDQHNCK" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,3,6-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1,3,6-trisulphonic acid" RELATED [ChemIDplus:] synonym: "OS(=O)(=O)c1ccc2c(cc(cc2c1)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2710027 "Beilstein Registry Number" xref: ChemIDplus:86-66-8 "CAS Registry Number" is_a: CHEBI:36336 ! naphthalenesulfonic acid [Term] id: CHEBI:32918 name: 1-naphthylacetic acid alt_id: CHEBI:110544 alt_id: CHEBI:25473 alt_id: CHEBI:31044 alt_id: CHEBI:44550 def: "A naphthylacetic acid that has formula C12H10O2." [] synonym: "1-naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "1-Naphthylacetic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-NAA" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRPINYUDVPFIRX-NDKGDYFDCS" RELATED InChIKey [ChEBI:] synonym: "NAA" RELATED [ChemIDplus:] synonym: "NAPHTHALEN-1-YL-ACETIC ACID" RELATED [PDBeChem:] synonym: "naphthalen-1-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1-acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1308415 "Beilstein Registry Number" xref: ChemIDplus:86-87-3 "CAS Registry Number" xref: Gmelin:2062516 "Gmelin Registry Number" xref: KEGG COMPOUND:86-87-3 "CAS Registry Number" xref: KEGG COMPOUND:C13014 "KEGG COMPOUND" xref: NIST Chemistry WebBook:86-87-3 "CAS Registry Number" xref: PDBeChem:NLA "PDBeChem" is_a: CHEBI:35629 ! naphthylacetic acid relationship: has_role CHEBI:26841 ! synthetic auxin [Term] id: CHEBI:32922 name: (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10861 alt_id: CHEBI:23279 def: "A cis-3-phenylcyclohexa-3,5-diene-1,2-diol that has formula C12H12O2." [] synonym: "(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "cis-2,3-dihydro-2,3-dihydroxybiphenyl" RELATED [UM-BBD:] synonym: "cis-2,3-dihydroxy-4-phenylhexa-4,6-diene" RELATED [UM-BBD:] synonym: "InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMAHGMFKBJHGME-NWDGAFQWBQ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C([C@H]1O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:6084109 "Beilstein Registry Number" xref: UM-BBD:34244-66-1 "CAS Registry Number" xref: UM-BBD:c0372 "UM-BBD compID" is_a: CHEBI:15599 ! cis-3-phenylcyclohexa-3,5-diene-1,2-diol relationship: is_enantiomer_of CHEBI:35440 ! (1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:32925 name: margaryl group synonym: "C17H35" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]16-" RELATED [IUPAC:] synonym: "heptadecan-1-yl" RELATED [ChEBI:] synonym: "heptadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "margaryl" RELATED [ChEBI:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:16148 ! heptadecane [Term] id: CHEBI:32926 name: octadecane def: "An alkane that has formula C18H38." [] synonym: "C18H38" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]16-CH3" RELATED [IUPAC:] synonym: "InChI=1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZJRJXONCZWCBN-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "n-octadecane" RELATED [NIST Chemistry WebBook:] synonym: "octadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Oktadekan" RELATED [ChEBI:] xref: Beilstein:1740138 "Beilstein Registry Number" xref: ChemIDplus:593-45-3 "CAS Registry Number" xref: Gmelin:263389 "Gmelin Registry Number" xref: NIST Chemistry WebBook:593-45-3 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32927 name: nonadecane def: "An alkane that has formula C19H40." [] synonym: "C19H40" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]17-CH3" RELATED [IUPAC:] synonym: "InChI=1/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQERIDTXQFOHKA-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "n-nonadecane" RELATED [NIST Chemistry WebBook:] synonym: "nonadecane" EXACT [ChEBI:] synonym: "Nonadekan" RELATED [ChEBI:] xref: Beilstein:1742892 "Beilstein Registry Number" xref: ChemIDplus:629-92-5 "CAS Registry Number" xref: NIST Chemistry WebBook:629-92-5 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32928 name: nonadecyl group synonym: "C19H39" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]18-" RELATED [IUPAC:] synonym: "nonadecan-1-yl" RELATED [ChEBI:] synonym: "nonadecyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32927 ! nonadecane [Term] id: CHEBI:32930 name: arachidyl group synonym: "arachidyl" RELATED [ChEBI:] synonym: "C20H41" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]19-" RELATED [IUPAC:] synonym: "eicosanyl" RELATED [ChEBI:] synonym: "eicosyl" RELATED [ChEBI:] synonym: "icosan-1-yl" RELATED [ChEBI:] synonym: "icosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:43619 ! icosane [Term] id: CHEBI:32931 name: henicosane def: "An alkane that has formula C21H44." [] synonym: "C21H44" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]19-CH3" RELATED [IUPAC:] synonym: "heneicosane" RELATED [ChemIDplus:] synonym: "henicosane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FNAZRRHPUDJQCJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "n-heneicosane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1748500 "Beilstein Registry Number" xref: ChemIDplus:629-94-7 "CAS Registry Number" xref: NIST Chemistry WebBook:629-94-7 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32932 name: henicosyl group synonym: "C21H43" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]20-" RELATED [IUPAC:] synonym: "heneicosyl" RELATED [ChEBI:] synonym: "henicosan-1-yl" RELATED [ChEBI:] synonym: "henicosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32931 ! henicosane [Term] id: CHEBI:32933 name: behenyl group synonym: "behenyl" RELATED [ChEBI:] synonym: "C22H45" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]21-" RELATED [IUPAC:] synonym: "docosan-1-yl" RELATED [IUPAC:] synonym: "docosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:46050 ! docosane [Term] id: CHEBI:32934 name: tricosane def: "An alkane that has formula C23H48." [] synonym: "C23H48" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]21-CH3" RELATED [IUPAC:] synonym: "InChI=1/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FIGVVZUWCLSUEI-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "n-tricosane" RELATED [NIST Chemistry WebBook:] synonym: "tricosane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1756000 "Beilstein Registry Number" xref: ChemIDplus:638-67-5 "CAS Registry Number" xref: NIST Chemistry WebBook:638-67-5 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32935 name: tricosyl group synonym: "C23H47" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]22-" RELATED [IUPAC:] synonym: "tricosan-1-yl" RELATED [ChEBI:] synonym: "tricosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32934 ! tricosane [Term] id: CHEBI:32936 name: tetracosane def: "An alkane that has formula C24H50." [] synonym: "C24H50" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]22-CH3" RELATED [IUPAC:] synonym: "InChI=1/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=POOSGDOYLQNASK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "n-tetracosane" RELATED [NIST Chemistry WebBook:] synonym: "tetracosane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1758462 "Beilstein Registry Number" xref: ChemIDplus:646-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:646-31-1 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32937 name: lignoceryl group synonym: "C24H49" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]23-" RELATED [IUPAC:] synonym: "lignoceryl" RELATED [ChEBI:] synonym: "tetracosan-1-yl" RELATED [ChEBI:] synonym: "tetracosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32936 ! tetracosane [Term] id: CHEBI:32938 name: pentacosane def: "An alkane that has formula C25H52." [] synonym: "C25H52" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]23-CH3" RELATED [ChEBI:] synonym: "InChI=1/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YKNWIILGEFFOPE-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "n-pentacosane" RELATED [NIST Chemistry WebBook:] synonym: "pentacosane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1763638 "Beilstein Registry Number" xref: ChemIDplus:629-99-2 "CAS Registry Number" xref: NIST Chemistry WebBook:629-99-2 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32939 name: pentacosyl group synonym: "C25H51" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]24-" RELATED [IUPAC:] synonym: "pentacosan-1-yl" RELATED [ChEBI:] synonym: "pentacosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32938 ! pentacosane [Term] id: CHEBI:32940 name: hexacosane def: "An alkane that has formula C26H54." [] synonym: "C26H54" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]24-CH3" RELATED [IUPAC:] synonym: "hexacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMSWAIKSFDFLKN-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "n-hexacosane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1705609 "Beilstein Registry Number" xref: ChemIDplus:630-01-3 "CAS Registry Number" xref: NIST Chemistry WebBook:630-01-3 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32941 name: heptacosane def: "An alkane that has formula C27H56." [] synonym: "C27H56" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]25-CH3" RELATED [IUPAC:] synonym: "heptacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BJQWYEJQWHSSCJ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "n-heptacosane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1706242 "Beilstein Registry Number" xref: ChemIDplus:593-49-7 "CAS Registry Number" xref: NIST Chemistry WebBook:593-49-7 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32942 name: heptacosyl group synonym: "C27H55" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]26-" RELATED [IUPAC:] synonym: "heptacosan-1-yl" RELATED [ChEBI:] synonym: "heptacosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32941 ! heptacosane [Term] id: CHEBI:32943 name: octacosane def: "An alkane that has formula C28H58." [] synonym: "C28H58" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]26-CH3" RELATED [IUPAC:] synonym: "InChI=1/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYURHZPYMFLWSH-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "n-octacosane" RELATED [NIST Chemistry WebBook:] synonym: "octacosane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1770570 "Beilstein Registry Number" xref: ChemIDplus:630-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:630-02-4 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:32944 name: montanyl group synonym: "C28H57" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]27-" RELATED [IUPAC:] synonym: "montanyl" RELATED [ChEBI:] synonym: "octacosan-1-yl" RELATED [ChEBI:] synonym: "octacosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:32943 ! octacosane [Term] id: CHEBI:32945 name: nonacosyl group synonym: "C29H59" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]28-" RELATED [IUPAC:] synonym: "nonacosan-1-yl" RELATED [ChEBI:] synonym: "nonacosyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:7613 ! nonacosane [Term] id: CHEBI:32947 name: (R)-nonacosan-10-ol def: "A nonacosan-10-ol that has formula C29H60O." [] synonym: "(10R)-nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPGCVOVWHCWVTP-GDLZYMKVBT" RELATED InChIKey [ChEBI:] xref: Beilstein:6684819 "Beilstein Registry Number" is_a: CHEBI:7611 ! nonacosan-10-ol relationship: is_enantiomer_of CHEBI:32948 ! (S)-nonacosan-10-ol [Term] id: CHEBI:32948 name: (S)-nonacosan-10-ol def: "A nonacosan-10-ol that has formula C29H60O." [] synonym: "(10S)-nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPGCVOVWHCWVTP-LJAQVGFWBF" RELATED InChIKey [ChEBI:] xref: Beilstein:6684820 "Beilstein Registry Number" is_a: CHEBI:7611 ! nonacosan-10-ol relationship: is_enantiomer_of CHEBI:32947 ! (R)-nonacosan-10-ol [Term] id: CHEBI:32951 name: HEPPSO def: "A N-(sulfoalkyl)piperazine that has formula C9H20N2O5S." [] synonym: "2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid" RELATED [ChemIDplus:] synonym: "beta-hydroxy-4-(2-hydroxyethyl)piperazine-1-propanesulphonic acid" RELATED [ChemIDplus:] synonym: "C9H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GIZQLVPDAOBAFN-YHMJCDSICY" RELATED InChIKey [ChEBI:] synonym: "N-(hydroxyethyl)piperazine-N'-2-hydroxypropanesulfonic acid" RELATED [ChemIDplus:] synonym: "OCCN1CCN(CC1)CC(O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:798996 "Beilstein Registry Number" xref: ChemIDplus:68399-78-0 "CAS Registry Number" is_a: CHEBI:46851 ! N-(2-hydroxyethyl)piperazine is_a: CHEBI:46852 ! N-(sulfoalkyl)piperazine [Term] id: CHEBI:32952 name: amine alt_id: CHEBI:13814 alt_id: CHEBI:22474 alt_id: CHEBI:2641 def: "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups." [] synonym: "Amin" RELATED [ChEBI:] synonym: "Amine" EXACT [KEGG COMPOUND:] synonym: "amines" EXACT IUPAC_NAME [IUPAC:] synonym: "an amine" RELATED [UniProt:] xref: KEGG COMPOUND:C00706 "KEGG COMPOUND" is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:32954 name: sodium acetate alt_id: CHEBI:404383 def: "An organic sodium salt that has formula C2H3NaO2." [] synonym: "[Na+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "acetic acid, sodium salt" RELATED [ChemIDplus:] synonym: "anhydrous sodium acetate" RELATED [ChemIDplus:] synonym: "C2H3NaO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/fC2H3O2.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VMHLLURERBWHNL-RPVRMOGJCE" RELATED InChIKey [ChEBI:] synonym: "Natriumazetat" RELATED [ChEBI:] synonym: "sodium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium acetate anhydrous" RELATED [ChemIDplus:] xref: Beilstein:3595639 "Beilstein Registry Number" xref: ChemIDplus:127-09-3 "CAS Registry Number" xref: Gmelin:20502 "Gmelin Registry Number" is_a: CHEBI:38700 ! organic sodium salt [Term] id: CHEBI:32955 name: epoxide alt_id: CHEBI:13828 alt_id: CHEBI:23930 alt_id: CHEBI:4812 def: "A subclass of epoxy compounds containing a saturated three-membered cyclic ether; thus oxirane derivatives." [] synonym: "Alkene oxide" RELATED [KEGG COMPOUND:] synonym: "an epoxide" RELATED [UniProt:] synonym: "C2H2OR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Epoxide" EXACT [KEGG COMPOUND:] synonym: "epoxides" EXACT IUPAC_NAME [IUPAC:] synonym: "epoxides" RELATED [ChEBI:] synonym: "Olefin oxide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00722 "KEGG COMPOUND" is_a: CHEBI:37407 ! epoxy compound relationship: has_parent_hydride CHEBI:27561 ! oxirane [Term] id: CHEBI:32956 name: epoxytwinol A def: "A pentaketide that has formula C20H20O8." [] synonym: "(1S,2S,4S,5R,7R,10S,11S,14R,16R,17S,20R,21R)-4,17-dihydroxy-20,21-dimethyl-6,15,19,22-tetraoxaheptacyclo[9.7.2.2(2,10).0(3,9).0(5,7).0(12,18).0(14,16)]docosa-3(9),12(18)-diene-8,13-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C1(C)O[C@@]2([H])C3=C(C(=O)[C@@H]4O[C@@H]4[C@H]3O)[C@]1([H])[C@@]1([H])C3=C([C@H](O)[C@H]4O[C@H]4C3=O)[C@]2([H])OC1([H])C" RELATED SMILES [ChEBI:] synonym: "C20H20O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3/t3-,4-,5+,6+,13+,14+,15+,16+,17+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISNQEMOAOOBDGE-ZMUZJQFCBP" RELATED InChIKey [ChEBI:] is_a: CHEBI:50529 ! pentaketide relationship: has_role CHEBI:48422 ! angiogenesis inhibitor [Term] id: CHEBI:32957 name: lysophosphatidic acids def: "Derivatives of phosphatidic acids resulting from hydrolytic removal of one of the two acyl groups." [] is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:32958 name: phosphate group synonym: "(HO)2P(O)-O-" RELATED [IUPAC:] synonym: "-O-P(O)(OH)2" RELATED [IUPAC:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] synonym: "phosphonooxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:26078 ! phosphoric acid [Term] id: CHEBI:32959 name: triphosphate group synonym: "-O-PO(OH)-O-PO(OH)-O-PO(OH)2" RELATED [ChEBI:] synonym: "H4O10P3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:39949 ! triphosphoric acid [Term] id: CHEBI:32960 name: alpha-sialoyl group def: "The acyl group derived from any of the sialic acids in the alpha configuration by removing the hydroxy group from the carboxy group." [] is_a: CHEBI:27207 ! univalent carboacyl group relationship: has_functional_parent CHEBI:26667 ! sialic acid [Term] id: CHEBI:32961 name: beta-sialoyl group def: "The acyl group derived from any of the sialic acids in the beta configuration by removing the hydroxy group from the carboxy group." [] is_a: CHEBI:27207 ! univalent carboacyl group relationship: has_functional_parent CHEBI:26667 ! sialic acid [Term] id: CHEBI:32962 name: organotriphosphate group synonym: "CH4O10P3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:32963 name: amidinoproclavaminic acid alt_id: CHEBI:13765 alt_id: CHEBI:5562 def: "A guanidine that has formula C9H16N4O4." [] synonym: "(2S,3R)-5-carbamimidamido-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Amidinoproclavaminate" RELATED [KEGG COMPOUND:] synonym: "amidinoproclavaminic acid" EXACT [UniProt:] synonym: "C9H16N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Guanidinoproclavaminic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1/f/h10,12,16H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNWPLYZGCKKFY-UASHLYDDDY" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6148541 "Beilstein Registry Number" xref: KEGG COMPOUND:C06657 "KEGG COMPOUND" is_a: CHEBI:24436 ! guanidines relationship: has_functional_parent CHEBI:15425 ! proclavaminic acid relationship: is_tautomer_of CHEBI:58647 ! amidinoproclavaminic acid zwitterion [Term] id: CHEBI:32964 name: ornithinate alt_id: CHEBI:11448 alt_id: CHEBI:19370 def: "An alpha-amino-acid anion that has formula C5H11N2O2." [] synonym: "2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diaminopentanoate" RELATED [UniProt:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/fC5H11N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-VBTLKDLBCN" RELATED InChIKey [ChEBI:] synonym: "NCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithine anion" RELATED [JCBN:] xref: Gmelin:1242186 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:18257 ! ornithine [Term] id: CHEBI:32965 name: N(3')-acetylgentamycin C alt_id: CHEBI:12639 alt_id: CHEBI:21825 alt_id: CHEBI:7379 is_a: CHEBI:21826 ! N(3')-acetylgentamycin [Term] id: CHEBI:32966 name: beta-D-fructofuranose 1,6-bisphosphate(4-) def: "A D-fructofuranose 1,6-bisphosphate(4-) that has formula C6H10O12P2." [] synonym: "1,6-di-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1/fC6H10O12P2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-CVPZFULODU" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:7104287 "Beilstein Registry Number" is_a: CHEBI:49299 ! D-fructofuranose 1,6-bisphosphate(4-) relationship: has_functional_parent CHEBI:28645 ! beta-D-fructofuranose relationship: is_conjugate_base_of CHEBI:28013 ! beta-D-fructofuranose 1,6-bisphosphate [Term] id: CHEBI:32968 name: alpha-D-fructofuranose 1,6-bisphosphate(4-) def: "A D-fructofuranose 1,6-bisphosphate(4-) that has formula C6H10O12P2." [] synonym: "1,6-di-O-phosphonato-alpha-D-fructofuranose" RELATED [IUPAC:] synonym: "alpha-D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1/fC6H10O12P2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-JKRCOROVDF" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:49299 ! D-fructofuranose 1,6-bisphosphate(4-) relationship: has_functional_parent CHEBI:37720 ! alpha-D-fructofuranose relationship: is_conjugate_base_of CHEBI:40595 ! alpha-D-fructofuranose 1,6-bisphosphate [Term] id: CHEBI:32969 name: D-lombricine def: "A lombricine that has formula C6H15N4O6P." [] synonym: "C6H15N4O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Lombricine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1/f/h8,10-11,13H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDBGCKBBJVPNC-MWZFICJTDG" RELATED InChIKey [ChEBI:] synonym: "N[C@H](COP(O)(=O)OCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O(3)-([2-guanidinoethoxy]phosphono)-D-serine" RELATED [ChEBI:] synonym: "O-{[2-(carbamimidamido)ethoxy](hydroxy)phosphoryl}-D-serine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01726 "KEGG COMPOUND" is_a: CHEBI:25072 ! lombricine relationship: is_enantiomer_of CHEBI:16585 ! L-lombricine [Term] id: CHEBI:32970 name: 2-aminoethanesulfonate def: "An alkanesulfonate that has formula C2H6NO3S." [] synonym: "2-aminoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1/fC2H6NO3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOAAWQZATWQOTB-NJFCFYDDCK" RELATED InChIKey [ChEBI:] synonym: "NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3588289 "Beilstein Registry Number" is_a: CHEBI:22318 ! alkanesulfonate [Term] id: CHEBI:32971 name: 3,4,6-trichlorocatechol alt_id: CHEBI:19870 alt_id: CHEBI:31090 def: "A trichlorocatechol that has formula C6H3Cl3O2." [] synonym: "3,4,6-trichloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3,4,6-trichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,6-Trichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "3,4,6-trichloropyrocatechol" RELATED [ChemIDplus:] synonym: "C6H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZHZRJKVYOHNTJ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc(Cl)c(Cl)c1O" RELATED SMILES [ChEBI:] xref: ChEBI:c0485 "UM-BBD compID" xref: ChemIDplus:2261080 "Beilstein Registry Number" xref: ChemIDplus:32139-72-3 "CAS Registry Number" xref: KEGG COMPOUND:32139-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C12831 "KEGG COMPOUND" is_a: CHEBI:27097 ! trichlorocatechol [Term] id: CHEBI:32973 name: 2-nitrobenzene-1,3,5-triol def: "A nitrobenzene that has formula C6H5NO5." [] synonym: "2-nitrobenzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-nitrophloroglucinol" RELATED [ChemIDplus:] synonym: "C6H5NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSVQZFVXAUGEMT-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c(c(O)c1)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1963331 "Beilstein Registry Number" xref: ChemIDplus:16600-92-3 "CAS Registry Number" is_a: CHEBI:22707 ! benzenetriol is_a: CHEBI:27798 ! nitrobenzene [Term] id: CHEBI:32975 name: (R)-2,3,4,5-tetrahydrodipicolinic acid def: "A 2,3,4,5-tetrahydrodipicolinic acid that has formula C7H9NO4." [] synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO4" RELATED FORMULA [ChEBI:] synonym: "D-2,3,4,5-tetrahydrodipicolinic acid" RELATED [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-ULTGVALKDB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H]1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8684703 "Beilstein Registry Number" is_a: CHEBI:32976 ! 2,3,4,5-tetrahydrodipicolinic acid [Term] id: CHEBI:32976 name: 2,3,4,5-tetrahydrodipicolinic acid synonym: "2,3,4,5-tetrahydro-2,6-pyridinedicarboxylic acid" RELATED [ChemIDplus:] synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-FLKJISBTCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "THDPA" RELATED [ChemIDplus:] xref: Beilstein:391974 "Beilstein Registry Number" xref: ChemIDplus:2353-17-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:46837 ! dipicolinic acid relationship: is_conjugate_acid_of CHEBI:11408 ! 2,3,4,5-tetrahydrodipicolinate(2-) [Term] id: CHEBI:32978 name: (R)-3-phenyllactic acid def: "A 3-phenyllactic acid that has formula C9H10O3." [] synonym: "(2R)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Phenyllactate" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-3-phenyllactic acid" RELATED [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-XZZDZRIKDL" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2209793 "Beilstein Registry Number" xref: KEGG COMPOUND:C05607 "KEGG COMPOUND" is_a: CHEBI:25998 ! 3-phenyllactic acid relationship: is_conjugate_acid_of CHEBI:11009 ! (R)-3-phenyllactate relationship: is_enantiomer_of CHEBI:43065 ! (S)-3-phenyllactic acid [Term] id: CHEBI:32979 name: (S)-3-phenyllactate def: "A 3-phenyllactate that has formula C9H9O3." [] synonym: "(2S)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m0/s1/fC9H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-NITLEFLUDO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5740554 "Beilstein Registry Number" is_a: CHEBI:8100 ! 3-phenyllactate relationship: is_conjugate_base_of CHEBI:43065 ! (S)-3-phenyllactic acid relationship: is_enantiomer_of CHEBI:11009 ! (R)-3-phenyllactate [Term] id: CHEBI:32980 name: phloretic acid alt_id: CHEBI:19934 alt_id: CHEBI:43113 alt_id: CHEBI:8110 synonym: "3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "3-(p-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxyphenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-(p-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "HYDROXYPHENYL PROPIONIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMHMNPHRMNGLLB-WXRBYKJCCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Phloretic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2209841 "Beilstein Registry Number" xref: ChemIDplus:501-97-3 "CAS Registry Number" xref: KEGG COMPOUND:501-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C01744 "KEGG COMPOUND" xref: NIST Chemistry WebBook:501-97-3 "CAS Registry Number" xref: PDBeChem:HPP "PDBeChem" relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:16331 ! phloretate [Term] id: CHEBI:32982 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine alt_id: CHEBI:12643 alt_id: CHEBI:7389 def: "A glucosaminoglycan that has formula C54H90N6O38." [] synonym: "C54H90N6O38" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1/f/h56-60,84H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPORYLBXQJDYFC-YAMKKBCZDS" RELATED InChIKey [ChEBI:] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG GLYCAN:G00015 "KEGG GLYCAN" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:49236 ! glucosaminoglycan relationship: has_functional_parent CHEBI:17196 ! L-asparagine relationship: is_tautomer_of CHEBI:58648 ! N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion [Term] id: CHEBI:32983 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine alt_id: CHEBI:12644 alt_id: CHEBI:7391 def: "A glucosaminoglycan that has formula C60H100N6O42." [] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1/f/h62-66,92H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHHWCYHEEOCEOF-DWCOIXFTDN" RELATED InChIKey [ChEBI:] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG GLYCAN:G00178 "KEGG GLYCAN" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:49236 ! glucosaminoglycan relationship: has_functional_parent CHEBI:17196 ! L-asparagine relationship: is_tautomer_of CHEBI:58649 ! N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion [Term] id: CHEBI:32984 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine alt_id: CHEBI:12645 alt_id: CHEBI:7390 def: "A glucosaminoglycan that has formula C60H100N6O42." [] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1/f/h62-66,92H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOILIBSCHTXHY-FCBMLLQKDT" RELATED InChIKey [ChEBI:] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG GLYCAN:G00016 "KEGG GLYCAN" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:49236 ! glucosaminoglycan relationship: has_functional_parent CHEBI:17196 ! L-asparagine relationship: is_tautomer_of CHEBI:58650 ! N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion [Term] id: CHEBI:32985 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine alt_id: CHEBI:12646 alt_id: CHEBI:7388 def: "A glucosaminoglycan that has formula C59H98N6O42." [] synonym: "C59H98N6O42" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1/f/h61-65,91H" RELATED InChI [ChEBI:] synonym: "InChIKey=HAGOYFHDXMPZDS-QXSYDLRFDV" RELATED InChIKey [ChEBI:] synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylofuranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG GLYCAN:G00179 "KEGG GLYCAN" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:49236 ! glucosaminoglycan relationship: has_functional_parent CHEBI:17196 ! L-asparagine relationship: is_tautomer_of CHEBI:59437 ! N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion [Term] id: CHEBI:32986 name: 2-pyrroline def: "A pyrroline that has formula C4H7N." [] synonym: "2,3-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CC=CN1" RELATED SMILES [ChEBI:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "Delta(2)-pyrroline" RELATED [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RSEBUVRVKCANEP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:1633583 "Beilstein Registry Number" is_a: CHEBI:23763 ! pyrroline [Term] id: CHEBI:32987 name: kekulene def: "An ortho- and peri-fused polycyclic arene that has formula C48H24." [] synonym: "[12]kekulene" RELATED [ChEBI:] synonym: "c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1cc%12c%11cc%10c9cc8c7cc6c5cc4c3cc21" RELATED SMILES [ChEBI:] synonym: "C48H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=TYPKKLUFDMGLAC-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:2198243 "Beilstein Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:32988 name: amide alt_id: CHEBI:22473 alt_id: CHEBI:2633 def: "An amide is a derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." [] synonym: "Amide" EXACT [KEGG COMPOUND:] synonym: "amides" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00241 "KEGG COMPOUND" is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:32989 name: N(omega)-phosphohypotaurocyamine alt_id: CHEBI:12678 alt_id: CHEBI:21444 alt_id: CHEBI:7332 def: "A phosphoramide that has formula C3H10N3O5PS." [] synonym: "2-(phosphonocarbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H10N3O5PS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/f/h4-8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGZSALVJNJADDS-QWTUIDTQCN" RELATED InChIKey [ChEBI:] synonym: "N(omega)-Phosphohypotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "N-Phosphohypotaurocyamine" RELATED [KEGG COMPOUND:] synonym: "OS(=O)CCNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03624 "KEGG COMPOUND" is_a: CHEBI:17102 ! phosphoramide relationship: has_functional_parent CHEBI:16209 ! hypotaurocyamine relationship: is_conjugate_acid_of CHEBI:58652 ! N(omega)-phosphohypotaurocyamine(2-) [Term] id: CHEBI:32990 name: tin(0) def: "An elemental tin that has formula Sn." [] synonym: "[Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "metallic tin" RELATED [ChemIDplus:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "Sn(0)" RELATED [ChEBI:] synonym: "Snn" RELATED [IUPAC:] synonym: "tin" RELATED [IUPAC:] synonym: "tin(0)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-31-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-31-5 "CAS Registry Number" is_a: CHEBI:37767 ! elemental tin [Term] id: CHEBI:32991 name: uranium(5+) def: "A monoatomic pentacation that has formula U." [] synonym: "[U+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=APPUVMLQTFWVKR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "U(5+)" RELATED [IUPAC:] synonym: "uranium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(V) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:17735 "Gmelin Registry Number" is_a: CHEBI:33422 ! monoatomic pentacation is_a: CHEBI:33500 ! uranium cation [Term] id: CHEBI:32992 name: uranium(6+) def: "A monoatomic hexacation that has formula U." [] synonym: "[U+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=AAORDHMTTHGXCV-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "U(6+)" RELATED [IUPAC:] synonym: "uranium(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(VI) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:22541-40-8 "CAS Registry Number" xref: Gmelin:8442 "Gmelin Registry Number" is_a: CHEBI:33423 ! monoatomic hexacation is_a: CHEBI:33500 ! uranium cation [Term] id: CHEBI:32993 name: uranium(2+) def: "An uranium cation that has formula U." [] synonym: "[U++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=APTCBRLTBRHWIW-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "U(2+)" RELATED [ChEBI:] synonym: "uranium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(II) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:203187 "Gmelin Registry Number" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:33500 ! uranium cation [Term] id: CHEBI:32994 name: uranium(3+) def: "An uranium cation that has formula U." [] synonym: "[U+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYMWLFSZGRYBCD-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "U(3+)" RELATED [IUPAC:] synonym: "uranium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(III) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:40124 "Gmelin Registry Number" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:33500 ! uranium cation [Term] id: CHEBI:32995 name: uranium(4+) def: "An uranium cation that has formula U." [] synonym: "[U+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=HNVACBPOIKOMQP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "U(4+)" RELATED [IUPAC:] synonym: "uranium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(IV) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:16089-60-4 "CAS Registry Number" xref: Gmelin:7614 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:33500 ! uranium cation [Term] id: CHEBI:32999 name: europium atom def: "A lanthanoid atom that has formula Eu." [] synonym: "63Eu" RELATED [IUPAC:] synonym: "[Eu]" RELATED SMILES [ChEBI:] synonym: "Eu" RELATED [IUPAC:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "europio" RELATED [ChEBI:] synonym: "europium" RELATED [ChEBI:] synonym: "europium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Eu" RELATED InChI [ChEBI:] synonym: "InChIKey=OGPBJKLSAFTDLK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-53-1 "CAS Registry Number" xref: Gmelin:16279 "Gmelin Registry Number" xref: WebElements:Eu "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33002 name: vanadium(4+) def: "A vanadium cation that has formula V." [] synonym: "[V+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=PSDQQCXQSWHCRN-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "V(4+)" RELATED [IUPAC:] synonym: "vanadium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium, ion(4+)" RELATED [ChemIDplus:] xref: ChemIDplus:22541-76-0 "CAS Registry Number" xref: Gmelin:124486 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:35172 ! vanadium cation [Term] id: CHEBI:33003 name: vanadium(5+) def: "A monoatomic pentacation that has formula V." [] synonym: "[V+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=DIMMBYOINZRKMD-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "V(5+)" RELATED [IUPAC:] synonym: "vanadium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium, ion (V5+)" RELATED [ChemIDplus:] xref: ChemIDplus:22537-31-1 "CAS Registry Number" xref: Gmelin:41781 "Gmelin Registry Number" is_a: CHEBI:33422 ! monoatomic pentacation is_a: CHEBI:35172 ! vanadium cation [Term] id: CHEBI:33004 name: vanadium(2+) def: "A vanadium cation that has formula V." [] synonym: "[V++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BLSRSXLJVJVBIK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "V(2+)" RELATED [IUPAC:] synonym: "vanadium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(2+), ion" RELATED [ChemIDplus:] synonym: "vanadium(II) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15121-26-3 "CAS Registry Number" xref: Gmelin:6864 "Gmelin Registry Number" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:35172 ! vanadium cation [Term] id: CHEBI:33005 name: vanadium(1+) def: "A vanadium cation that has formula V." [] synonym: "[V+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNZKCLSXDUXHNG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "V(+)" RELATED [IUPAC:] synonym: "vanadium cation" RELATED [NIST Chemistry WebBook:] synonym: "vanadium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(1+), ion" RELATED [ChemIDplus:] synonym: "vanadium(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14782-33-3 "CAS Registry Number" xref: Gmelin:15209 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14782-33-3 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:35172 ! vanadium cation [Term] id: CHEBI:33006 name: chromium(2+) def: "A chromium cation that has formula Cr." [] synonym: "[Cr++]" RELATED SMILES [ChEBI:] synonym: "chromium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromous ion" RELATED [ChemIDplus:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "Cr(2+)" RELATED [IUPAC:] synonym: "InChI=1/Cr/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UZEDIBTVIIJELN-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-79-3 "CAS Registry Number" xref: Gmelin:6854 "Gmelin Registry Number" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:33516 ! chromium cation [Term] id: CHEBI:33007 name: chromium(6+) def: "A monoatomic hexacation that has formula Cr." [] synonym: "[Cr+6]" RELATED SMILES [ChEBI:] synonym: "chromium hexavalent ion" RELATED [ChemIDplus:] synonym: "chromium(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI)" RELATED [ChemIDplus:] synonym: "chromium(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "Cr(6+)" RELATED [IUPAC:] synonym: "InChI=1/Cr/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=JOPOVCBBYLSVDA-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18540-29-9 "CAS Registry Number" xref: Gmelin:54876 "Gmelin Registry Number" is_a: CHEBI:33423 ! monoatomic hexacation is_a: CHEBI:33516 ! chromium cation [Term] id: CHEBI:33008 name: chromium(5+) def: "A monoatomic pentacation that has formula Cr." [] synonym: "[Cr+5]" RELATED SMILES [ChEBI:] synonym: "chromium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "Cr(5+)" RELATED [IUPAC:] synonym: "InChI=1/Cr/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=RKCWRYBOSIJRNH-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14280-17-2 "CAS Registry Number" xref: Gmelin:62243 "Gmelin Registry Number" is_a: CHEBI:33422 ! monoatomic pentacation is_a: CHEBI:33516 ! chromium cation [Term] id: CHEBI:33009 name: chromium(4+) def: "A chromium cation that has formula Cr." [] synonym: "[Cr+4]" RELATED SMILES [ChEBI:] synonym: "chromium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "Cr(4+)" RELATED [IUPAC:] synonym: "InChI=1/Cr/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=UUMMHAPECIIHJR-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Gmelin:86586 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:33516 ! chromium cation [Term] id: CHEBI:33010 name: chromide(1-) def: "A monoatomic monoanion that has formula Cr." [] synonym: "[Cr-]" RELATED SMILES [ChEBI:] synonym: "chromide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium anion" RELATED [NIST Chemistry WebBook:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "Cr(-)" RELATED [IUPAC:] synonym: "InChI=1/Cr/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HAVSLMYESNIBIW-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Gmelin:75150 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19498-56-7 "CAS Registry Number" is_a: CHEBI:33429 ! monoatomic monoanion [Term] id: CHEBI:33011 name: manganide def: "An elemental manganese that has formula Mn." [] synonym: "[Mn-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAKRLAGTRUNQIA-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "manganese(1-)" RELATED [ChemIDplus:] synonym: "manganese, ion (Mn1-)" RELATED [ChemIDplus:] synonym: "manganide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "Mn(-)" RELATED [IUPAC:] xref: ChemIDplus:22325-60-6 "CAS Registry Number" xref: Gmelin:174972 "Gmelin Registry Number" is_a: CHEBI:35115 ! elemental manganese [Term] id: CHEBI:33012 name: nocardicin F def: "A nocardicin that has formula C19H17N3O7." [] synonym: "(2R)-{(3S)-3-[(2E)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17N3O7" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1/f/h20,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMMOYDKOFASOBV-XAUGWRBMDG" RELATED InChIKey [ChEBI:] synonym: "O\\N=C(\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:3598527 "Beilstein Registry Number" xref: ChemIDplus:63598-46-9 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:25572 ! nocardicin [Term] id: CHEBI:33013 name: dodecahedrane def: "A polyhedrane that has formula C20H20." [] synonym: "(C20-Ih)[5]fullerane" EXACT IUPAC_NAME [IUPAC:] synonym: "C12C3C4C5C1C1C6C2C2C3C3C4C4C5C1C1C6C2C3C41" RELATED SMILES [ChEBI:] synonym: "C20H20" RELATED FORMULA [ChEBI:] synonym: "dodecahedrane" EXACT [NIST Chemistry WebBook:] synonym: "hexadecahydro-5,2,1,6,3,4-[2,3]butanediyl[1,4]diylidenedipentaleno[2,1,6-cde:2',1',6'-gha]pentalene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOHPORRAEMMMCX-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "undecacyclo[9.9.0.0(2,9).0(3,7).0(4,20).0(5,18).0(6,16).0(8,15).0(10,14).0(12,19).0(13,17)]icosane" RELATED [IUPAC:] xref: Beilstein:1880116 "Beilstein Registry Number" xref: ChemIDplus:4493-23-6 "CAS Registry Number" xref: Gmelin:1326921 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4493-23-6 "CAS Registry Number" is_a: CHEBI:33612 ! polyhedrane [Term] id: CHEBI:33014 name: cubane def: "A polyhedrane that has formula C8H8." [] synonym: "C12C3C4C1C5C2C3C45" RELATED SMILES [ChEBI:] synonym: "C8H8" RELATED FORMULA [ChEBI:] synonym: "Cuban" RELATED [ChEBI:] synonym: "cubane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXWRERCHRDBNLG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "pentacyclo[4.2.0.0(2,5).0(3,8).0(4,7)]octane" RELATED [IUPAC:] xref: Beilstein:1901366 "Beilstein Registry Number" xref: Gmelin:362982 "Gmelin Registry Number" xref: NIST Chemistry WebBook:277-10-1 "CAS Registry Number" is_a: CHEBI:33612 ! polyhedrane [Term] id: CHEBI:33015 name: 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione def: "A 1,3,5-triazinane that has formula C3Cl3N3O3." [] synonym: "1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "C3Cl3N3O3" RELATED FORMULA [ChEBI:] synonym: "Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11" RELATED InChI [ChEBI:] synonym: "InChIKey=YRIZYWQGELRKNT-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Symclosene" RELATED [ChemIDplus:] synonym: "trichlorocyanuric acid" RELATED [NIST Chemistry WebBook:] synonym: "trichloroiminocyanuric acid" RELATED [NIST Chemistry WebBook:] synonym: "trichloroisocyanuric acid" RELATED [ChemIDplus:] xref: Beilstein:202022 "Beilstein Registry Number" xref: ChemIDplus:87-90-1 "CAS Registry Number" xref: Gmelin:240759 "Gmelin Registry Number" xref: NIST Chemistry WebBook:87-90-1 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38779 ! 1,3,5-triazinanes [Term] id: CHEBI:33016 name: L-synephrine def: "A synephrine that has formula C9H13NO2." [] synonym: "(+)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "(+)-p-Synephrine" RELATED [ChemIDplus:] synonym: "(+)-Synephrine" RELATED [ChemIDplus:] synonym: "(S)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNC[C@@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-SECBINFHBT" RELATED InChIKey [ChEBI:] xref: Beilstein:3198817 "Beilstein Registry Number" xref: Beilstein:6055501 "Beilstein Registry Number" xref: ChemIDplus:532-80-9 "CAS Registry Number" is_a: CHEBI:29081 ! synephrine [Term] id: CHEBI:33017 name: diphosphate(1-) def: "A diphosphate ion that has formula H3O7P2." [] synonym: "H3O7P2" RELATED FORMULA [ChEBI:] synonym: "H3P2O7(-)" RELATED [IUPAC:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1/fH3O7P2/h1-2,4H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-DEHWDXATCC" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:185086 "Gmelin Registry Number" is_a: CHEBI:35782 ! diphosphate ion relationship: is_conjugate_acid_of CHEBI:45212 ! diphosphate(2-) relationship: is_conjugate_base_of CHEBI:29888 ! diphosphoric acid [Term] id: CHEBI:33019 name: diphosphate(3-) alt_id: CHEBI:243516 def: "A diphosphate ion that has formula HO7P2." [] synonym: "HO7P2" RELATED FORMULA [ChEBI:] synonym: "HP2O7(3-)" RELATED [IUPAC:] synonym: "hydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3/fHO7P2/h1H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-DWIVHKPXCW" RELATED InChIKey [ChEBI:] synonym: "OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:185088 "Beilstein Registry Number" is_a: CHEBI:35782 ! diphosphate ion relationship: is_conjugate_acid_of CHEBI:18361 ! diphosphate(4-) relationship: is_conjugate_base_of CHEBI:45212 ! diphosphate(2-) [Term] id: CHEBI:33020 name: kojibiose alt_id: CHEBI:11480 alt_id: CHEBI:30995 alt_id: CHEBI:58653 def: "A glycosylglucose that has formula C12H22O11." [] synonym: "2-alpha-D-glucosyl-D-glucose" RELATED [UniProt:] synonym: "2-O-alpha-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "2-O-alpha-D-Glucopyranosyl-D-glucose" RELATED [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZDOWFGHCNHPQD-OQPGPFOOBS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-29-6 "CAS Registry Number" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:33022 name: prostane def: "A 1-heptyl-2-octylcyclopentane that has formula C20H40." [] synonym: "(1S,2S)-1-heptyl-2-octylcyclopentane" RELATED [IUPAC:] synonym: "[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKVVPDHLUHAJNZ-PMACEKPBBP" RELATED InChIKey [ChEBI:] synonym: "prostane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35507 ! natural product fundamental parent is_a: CHEBI:37615 ! 1-heptyl-2-octylcyclopentane [Term] id: CHEBI:33023 name: 8beta-prostane def: "A 1-heptyl-2-octylcyclopentane that has formula C20H40." [] synonym: "(1R,2S)-1-heptyl-2-octylcyclopentane" RELATED [IUPAC:] synonym: "(8beta)-prostane" RELATED [ChemIDplus:] synonym: "8-isoprostane" RELATED [ChemIDplus:] synonym: "8beta-prostane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKVVPDHLUHAJNZ-UXHICEINBZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:155976-51-5 "CAS Registry Number" is_a: CHEBI:37615 ! 1-heptyl-2-octylcyclopentane [Term] id: CHEBI:33024 name: H4atta def: "A tetracarboxylic acid that has formula C39H33N5O8." [] synonym: "2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetic acid" RELATED [IUPAC:] synonym: "[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)tetrakis(acetic acid)" RELATED [ChEBI:] synonym: "ATTA" RELATED [ChEBI:] synonym: "C39H33N5O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/f/h45,47,49,51H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOFLZRMKTMLSMH-HESNJLFRCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:10230862 "Beilstein Registry Number" xref: Gmelin:2398356 "Gmelin Registry Number" is_a: CHEBI:35742 ! tetracarboxylic acid relationship: is_conjugate_acid_of CHEBI:33027 ! atta(4-) [Term] id: CHEBI:33025 name: [Eu(atta)](-) def: "An europium coordination entity that has formula C39H29EuN5O8." [] synonym: "[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(III)" RELATED [IUPAC:] synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "ATTA-Eu(3+)" RELATED [ChEBI:] synonym: "C39H29EuN5O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H33N5O8.Eu/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52;/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4/fC39H29N5O8.Eu/q-4;m" RELATED InChI [ChEBI:] synonym: "InChIKey=LKEOPFHYBLEOQI-FJRWGCGGCE" RELATED InChIKey [ChEBI:] xref: Gmelin:2399330 "Gmelin Registry Number" is_a: CHEBI:37268 ! europium coordination entity relationship: has_part CHEBI:33027 ! atta(4-) [Term] id: CHEBI:33026 name: [Eu(ep-atta)](-) def: "An europium coordination entity that has formula C39H29EuN5O10." [] synonym: "[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(III)" RELATED [IUPAC:] synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "C39H29EuN5O10" RELATED FORMULA [ChEBI:] synonym: "EP-ATTA-Eu(3+)" RELATED [ChEBI:] synonym: "InChI=1/C39H33N5O10.Eu/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52;/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4/fC39H29N5O10.Eu/q-4;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VVXQADGLILEQMF-NDWXDEBICB" RELATED InChIKey [ChEBI:] xref: Gmelin:2399337 "Gmelin Registry Number" is_a: CHEBI:37268 ! europium coordination entity relationship: has_part CHEBI:37593 ! ep-atta(4-) [Term] id: CHEBI:33027 name: atta(4-) def: "A tetracarboxylic acid anion that has formula C39H29N5O8." [] synonym: "2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" RELATED [IUPAC:] synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C39H29N5O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4/fC39H29N5O8/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OOFLZRMKTMLSMH-HZKNCINRCF" RELATED InChIKey [ChEBI:] xref: Gmelin:2398359 "Gmelin Registry Number" is_a: CHEBI:35754 ! tetracarboxylic acid anion relationship: is_conjugate_base_of CHEBI:33024 ! H4atta [Term] id: CHEBI:33029 name: tetracarbonylchromate(4-) def: "An organochromium compound that has formula C4CrO4." [] synonym: "[Cr(CO)4](4-)" RELATED [MolBase:] synonym: "[O]#C[Cr-4](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "C4CrO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CO.Cr/c4*1-2;/q;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LRYJBICFSWTMQV-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "tetracarbonylchromate(-IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylchromate(4-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1242881 "Gmelin Registry Number" xref: MolBase:364 "MolBase" is_a: CHEBI:35409 ! organochromium compound is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:33030 name: tetracarbonylchromium def: "An organochromium compound that has formula C4CrO4." [] synonym: "[Cr(CO)4]" RELATED [IUPAC:] synonym: "[O]#C[Cr](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "C4CrO4" RELATED FORMULA [ChEBI:] synonym: "Cr(CO)4" RELATED [IUPAC:] synonym: "InChI=1/4CO.Cr/c4*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=SDRFORYLNWLITI-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "tetracarbonylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:3160 "Gmelin Registry Number" xref: NIST Chemistry WebBook:56110-59-9 "CAS Registry Number" is_a: CHEBI:35409 ! organochromium compound is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:33031 name: hexacarbonylchromium def: "An organochromium compound that has formula C6CrO6." [] synonym: "[Cr(CO)6]" RELATED [MolBase:] synonym: "[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "C6CrO6" RELATED FORMULA [ChEBI:] synonym: "chromium hexacarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "Cr(CO)6" RELATED [IUPAC:] synonym: "hexacarbonylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6CO.Cr/c6*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=KOTQLLUQLXWWDK-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13007-92-6 "CAS Registry Number" xref: Gmelin:3976 "Gmelin Registry Number" xref: MolBase:56 "MolBase" xref: NIST Chemistry WebBook:13007-92-6 "CAS Registry Number" is_a: CHEBI:35409 ! organochromium compound is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:33032 name: pentacarbonylchromate(2-) def: "An organochromium compound that has formula C5CrO5." [] synonym: "[Cr(CO)5](2-)" RELATED [MolBase:] synonym: "[O]#C[Cr--](C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "C5CrO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/5CO.Cr/c5*1-2;/q;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYZBDLQHDRJCIB-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "pentacarbonylchromate(-II)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacarbonylchromate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:328124 "Gmelin Registry Number" xref: MolBase:365 "MolBase" is_a: CHEBI:35409 ! organochromium compound is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:33033 name: 2-oxopentanoic acid alt_id: CHEBI:1262 alt_id: CHEBI:19754 def: "An oxopentanoic acid that has formula C5H8O3." [] synonym: "2-ketopentanoic acid" RELATED [ChemIDplus:] synonym: "2-Oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxovaleric acid" RELATED [ChemIDplus:] synonym: "alpha-Ketovaleric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-ketovaleric acid" RELATED [ChEBI:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDVFRMMRZOCFLS-QDQILVOLCB" RELATED InChIKey [ChEBI:] xref: Beilstein:635884 "Beilstein Registry Number" xref: ChemIDplus:1821-02-9 "CAS Registry Number" xref: KEGG COMPOUND:1821-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C06255 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060004 "LIPID MAPS instance" is_a: CHEBI:25799 ! oxopentanoic acid is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:28644 ! 2-oxopentanoate [Term] id: CHEBI:33034 name: tetranitrosylchromium def: "A chromium coordination entity that has formula CrN4O4." [] synonym: "[Cr(NO)4]" RELATED [MolBase:] synonym: "CrN4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cr.4NO/c;4*1-2/q+4;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJQMONNCDQRNIO-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "O=N[Cr](N=O)(N=O)N=O" RELATED SMILES [ChEBI:] synonym: "tetranitrosylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetranitrosylchromium(0)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:26980 "Gmelin Registry Number" xref: MolBase:1731 "MolBase" is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:33035 name: tris(acetylacetonato)chromium def: "A chromium coordination entity that has formula C15H21CrO6." [] synonym: "(OC-6-11)-tris(2,4-pentanedionato-kappaO,kappaO')chromium" RELATED [ChemIDplus:] synonym: "[Cr(acac)3]" RELATED [IUPAC:] synonym: "[CrAcac3]" RELATED [MolBase:] synonym: "C15H21CrO6" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Cr+3]234([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2.CC([CH-]C(C)=[O]3)=[O]4" RELATED SMILES [ChEBI:] synonym: "chromium(3+) acetylacetonate" RELATED [NIST Chemistry WebBook:] synonym: "chromium(III) 2,4-dioxopentan-3-ide" RELATED [IUPAC:] synonym: "InChI=1/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=GMJCSPGGZSWVKI-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "tris(2,4-dioxopentan-3-ido)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2,4-pentanedionato-O,O')chromium" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:21679-31-2 "CAS Registry Number" xref: Gmelin:6820 "Gmelin Registry Number" xref: MolBase:228 "MolBase" xref: NIST Chemistry WebBook:21679-31-2 "CAS Registry Number" is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:33036 name: bis(acetylacetonato)chromium def: "A chromium coordination entity that has formula C10H14CrO4." [] synonym: "[Cr(acac)2]" RELATED [IUPAC:] synonym: "[CrAcac2]" RELATED [MolBase:] synonym: "bis(2,4-dioxopentan-3-ido)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(pentane-2,4-dionato-O,O')chromium" RELATED [ChemIDplus:] synonym: "C10H14CrO4" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Cr++]2([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "chromium(II) 2,4-dioxopentan-3-ide" RELATED [IUPAC:] synonym: "InChI=1/2C5H7O2.Cr/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JCHSWVKCCGSOCY-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14024-50-1 "CAS Registry Number" xref: Gmelin:487208 "Gmelin Registry Number" xref: MolBase:409 "MolBase" is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:33037 name: tetrabromochromate(2-) def: "A chromium halide that has formula Br4Cr." [] synonym: "[CrBr4](2-)" RELATED [MolBase:] synonym: "Br4Cr" RELATED FORMULA [ChEBI:] synonym: "Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/4BrH.Cr/h4*1H;/q;;;;+2/p-4/f4Br.Cr/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIGIWSJOXLYMQ-VYUIASNCCW" RELATED InChIKey [ChEBI:] synonym: "tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromochromate(II)" RELATED [IUPAC:] xref: Gmelin:1005974 "Gmelin Registry Number" xref: MolBase:824 "MolBase" is_a: CHEBI:35407 ! chromium halide is_a: CHEBI:51524 ! perbromometallate anion [Term] id: CHEBI:33038 name: chromyl dichloride def: "A chromium coordination entity that has formula Cl2CrO2." [] synonym: "(T-4)-dichlorodioxochromium" RELATED [ChemIDplus:] synonym: "[CrCl2O2]" RELATED [MolBase:] synonym: "chromium dichloride dioxide" RELATED [IUPAC:] synonym: "chromium(VI) dioxychloride" RELATED [ChemIDplus:] synonym: "chromyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "chromyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2CrO2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cr](Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "dichloridodioxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "dichlorodioxochromium" RELATED [NIST Chemistry WebBook:] synonym: "dioxodichlorochromium" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2/f2Cl.Cr.2O/h2*1h;;;/q2*-1;m;;" RELATED InChI [ChEBI:] synonym: "InChIKey=AHXGRMIPHCAXFP-WYIDCZCACZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14977-61-8 "CAS Registry Number" xref: Gmelin:2231 "Gmelin Registry Number" xref: MolBase:620 "MolBase" xref: NIST Chemistry WebBook:14977-61-8 "CAS Registry Number" is_a: CHEBI:35403 ! chromium coordination entity relationship: has_functional_parent CHEBI:33143 ! chromic acid [Term] id: CHEBI:33039 name: pentafluoro(oxo)chromate(1-) def: "A fluorooxometallate anion that has formula CrF5O." [] synonym: "[CrF5O](-)" RELATED [MolBase:] synonym: "CrF5O" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH.O/h;5*1H;/q+4;;;;;;/p-5/fCr.5F.O/h;5*1h;/qm;5*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=GRCNUWSRZWUOON-BYRZQWHPCH" RELATED InChIKey [ChEBI:] synonym: "pentafluoridooxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridooxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluorooxochromate(1-)" RELATED [IUPAC:] xref: Gmelin:325245 "Gmelin Registry Number" xref: MolBase:1006 "MolBase" is_a: CHEBI:35403 ! chromium coordination entity is_a: CHEBI:51541 ! fluorooxometallate anion [Term] id: CHEBI:33040 name: pentafluoro(oxo)chromate(2-) def: "A fluorooxometallate anion that has formula CrF5O." [] synonym: "[CrF5O](2-)" RELATED [MolBase:] synonym: "CrF5O" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH.O/h;5*1H;/q+3;;;;;;/p-5/fCr.5F.O/h;5*1h;/qm;5*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=RHFNYHRGSFPVLN-BYRZQWHPCT" RELATED InChIKey [ChEBI:] synonym: "pentafluoridooxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridooxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluorooxochromate(2-)" RELATED [IUPAC:] xref: Gmelin:1342791 "Gmelin Registry Number" xref: MolBase:415 "MolBase" is_a: CHEBI:35403 ! chromium coordination entity is_a: CHEBI:51541 ! fluorooxometallate anion [Term] id: CHEBI:33041 name: chromium pentafluoride def: "A chromium fluoride that has formula CrF5." [] synonym: "[CrF5]" RELATED [MolBase:] synonym: "chromium pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH/h;5*1H/q+5;;;;;/p-5/fCr.5F/h;5*1h/qm;5*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMKYWARVLGERCK-UZINODRTCK" RELATED InChIKey [ChEBI:] synonym: "pentafluoridochromium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2374 "Gmelin Registry Number" xref: MolBase:199 "MolBase" is_a: CHEBI:35408 ! chromium fluoride [Term] id: CHEBI:33042 name: pentafluorochromate(1-) def: "A chromium fluoride that has formula CrF5." [] synonym: "[CrF5](-)" RELATED [MolBase:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH/h;5*1H/q+4;;;;;/p-5/fCr.5F/h;5*1h/qm;5*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXHPSPXOYYVYPY-UZINODRTCX" RELATED InChIKey [ChEBI:] synonym: "pentafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1064199 "Gmelin Registry Number" xref: MolBase:474 "MolBase" is_a: CHEBI:35408 ! chromium fluoride is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:33043 name: pentafluorochromate(2-) def: "A chromium fluoride that has formula CrF5." [] synonym: "[CrF5](2-)" RELATED [MolBase:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH/h;5*1H/q+3;;;;;/p-5/fCr.5F/h;5*1h/qm;5*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYXXOLVEEGQFEO-UZINODRTCP" RELATED InChIKey [ChEBI:] synonym: "pentafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:324232 "Gmelin Registry Number" xref: MolBase:1168 "MolBase" is_a: CHEBI:35408 ! chromium fluoride is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:33044 name: chromium hexafluoride def: "A chromium fluoride that has formula CrF6." [] synonym: "[CrF6]" RELATED [MolBase:] synonym: "chromium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+6;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLMUYRIFFZDBSE-LVLVAQPMCU" RELATED InChIKey [ChEBI:] xref: Gmelin:26615 "Gmelin Registry Number" xref: MolBase:411 "MolBase" is_a: CHEBI:35408 ! chromium fluoride [Term] id: CHEBI:33045 name: hexafluorochromate(3-) def: "A chromium fluoride that has formula CrF6." [] synonym: "[CrF6](3-)" RELATED [MolBase:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+3;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEWUZCIENPUKDU-LVLVAQPMCI" RELATED InChIKey [ChEBI:] xref: Gmelin:2777 "Gmelin Registry Number" xref: MolBase:92 "MolBase" is_a: CHEBI:35408 ! chromium fluoride is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:33046 name: hexafluorochromate(4-) def: "A chromium fluoride that has formula CrF6." [] synonym: "[CrF6](4-)" RELATED [MolBase:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridochromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+2;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPIZYSSVCDORCS-LVLVAQPMCL" RELATED InChIKey [ChEBI:] xref: Gmelin:82372 "Gmelin Registry Number" xref: MolBase:1007 "MolBase" is_a: CHEBI:35408 ! chromium fluoride is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:33047 name: hexafluorochromate(2-) def: "A chromium fluoride that has formula CrF6." [] synonym: "[CrF6](2-)" RELATED [MolBase:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+4;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWFASHKKYGLOIL-LVLVAQPMCC" RELATED InChIKey [ChEBI:] xref: Gmelin:82373 "Gmelin Registry Number" xref: MolBase:410 "MolBase" is_a: CHEBI:35408 ! chromium fluoride is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:33048 name: hexafluorochromate(1-) def: "A chromium fluoride that has formula CrF6." [] synonym: "[CrF6](-)" RELATED [MolBase:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+5;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPLKMUKNZSVPSR-LVLVAQPMCG" RELATED InChIKey [ChEBI:] xref: Gmelin:325265 "Gmelin Registry Number" xref: MolBase:1190 "MolBase" is_a: CHEBI:35408 ! chromium fluoride is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:33049 name: diamminesilver(1+) def: "A silver coordination entity that has formula AgH6N2." [] synonym: "[Ag(NH3)2](+)" RELATED [MolBase:] synonym: "[H][N]([H])([H])[Ag+][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "AgH6N2" RELATED FORMULA [ChEBI:] synonym: "diamminesilver(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminesilver(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ag.2H3N/h;2*1H3/q+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IWIFJNQIJSKDJE-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Gmelin:81831 "Gmelin Registry Number" xref: MolBase:111 "MolBase" is_a: CHEBI:33967 ! silver coordination entity [Term] id: CHEBI:33050 name: dimercury dichloride def: "A mercury coordination entity that has formula Cl2Hg2." [] synonym: "(dimercury) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "calomel" RELATED [ChemIDplus:] synonym: "chlorure mercureux" RELATED [ChemIDplus:] synonym: "Cl2Hg2" RELATED FORMULA [ChEBI:] synonym: "Cl[Hg][Hg]Cl" RELATED SMILES [ChEBI:] synonym: "ClHgHgCl" RELATED [ChEBI:] synonym: "dimercury dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg2Cl2" RELATED [IUPAC:] synonym: "InChI=1/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2/f2Cl.2Hg/h2*1h;;/q2*-1;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMNIUBKTOKEHS-FAKJIQQSCU" RELATED InChIKey [ChEBI:] synonym: "Kalomel" RELATED [ChEBI:] synonym: "mercurous chloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury subchloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury(I) chloride" RELATED [NIST Chemistry WebBook:] synonym: "mild mercury chloride" RELATED [NIST Chemistry WebBook:] synonym: "Quecksilber(I)-chlorid" RELATED [ChEBI:] xref: ChemIDplus:10112-91-1 "CAS Registry Number" xref: Gmelin:25976 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10112-91-1 "CAS Registry Number" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:33052 name: 1H-inden-1-ylidene synonym: "1H-inden-1-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "[C]1C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C9H6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H6/c1-2-5-9-7-3-6-8(9)4-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRBHURBJIHILRI-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:2515168 "Beilstein Registry Number" xref: Beilstein:7420867 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:41921 ! 1H-indene [Term] id: CHEBI:33053 name: 1H-inden-1-yl def: "An organic radical that has formula C9H7." [] synonym: "1H-inden-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C]1C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C9H7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGHNDJJPPOAIHK-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:2237858 "Beilstein Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_parent_hydride CHEBI:41921 ! 1H-indene [Term] id: CHEBI:33054 name: 2H-indene def: "An indene that has formula C9H8." [] synonym: "2H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=c2ccccc2=C1" RELATED SMILES [ChEBI:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQTJMKIHKULPCZ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Gmelin:279203 "Gmelin Registry Number" is_a: CHEBI:37910 ! indene [Term] id: CHEBI:33055 name: 4H-indene def: "An indene that has formula C9H8." [] synonym: "4H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC=C2C=CC=C12" RELATED SMILES [ChEBI:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZTNHPMKPSZDSI-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:37910 ! indene [Term] id: CHEBI:33056 name: 5H-indene def: "An indene that has formula C9H8." [] synonym: "5H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC2=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRAQLAXVQPPKA-UHFFFAOYAU" RELATED InChIKey [ChEBI:] is_a: CHEBI:37910 ! indene [Term] id: CHEBI:33057 name: s-indacene def: "A member of the s-indacenes that has formula C12H8." [] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2cc3=CC=Cc3cc2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WEMQMWWWCBYPOV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "s-indacene" EXACT IUPAC_NAME [IUPAC:] synonym: "s-Indazen" RELATED [ChEBI:] xref: Beilstein:1925810 "Beilstein Registry Number" xref: Gmelin:1782588 "Gmelin Registry Number" is_a: CHEBI:51118 ! indacene is_a: CHEBI:51125 ! s-indacenes [Term] id: CHEBI:33059 name: benzene-1,3,5-tricarboxylate(3-) def: "A tricarboxylate that has formula C9H3O6." [] synonym: "[O-]C(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "benzene-1,3,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3/fC9H3O6/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-PJLUYMGYCV" RELATED InChIKey [ChEBI:] xref: Beilstein:4146066 "Beilstein Registry Number" xref: Gmelin:330147 "Gmelin Registry Number" is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:33060 ! benzene-1,3,5-tricarboxylate(2-) [Term] id: CHEBI:33060 name: benzene-1,3,5-tricarboxylate(2-) def: "A tricarboxylic acid dianion that has formula C9H4O6." [] synonym: "5-carboxybenzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxyisophthalate" RELATED [IUPAC:] synonym: "C9H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-2/fC9H4O6/h10H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-XYEHEUDWCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1610219 "Gmelin Registry Number" is_a: CHEBI:36300 ! tricarboxylic acid dianion relationship: is_conjugate_acid_of CHEBI:33059 ! benzene-1,3,5-tricarboxylate(3-) relationship: is_conjugate_base_of CHEBI:33061 ! benzene-1,3,5-tricarboxylate(1-) [Term] id: CHEBI:33061 name: benzene-1,3,5-tricarboxylate(1-) def: "A tricarboxylic acid monoanion that has formula C9H5O6." [] synonym: "3,5-dicarboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1/fC9H5O6/h10,12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-FFSQNCNSCY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:1655379 "Gmelin Registry Number" is_a: CHEBI:36299 ! tricarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:33060 ! benzene-1,3,5-tricarboxylate(2-) relationship: is_conjugate_base_of CHEBI:46032 ! benzene-1,3,5-tricarboxylic acid [Term] id: CHEBI:33062 name: as-indacene def: "A member of the as-indacenes that has formula C12H8." [] synonym: "as-indacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2c3C=CC=c3ccc2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNNXFYIMEYKHBZ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:2960023 "Beilstein Registry Number" xref: Gmelin:1782598 "Gmelin Registry Number" is_a: CHEBI:51118 ! indacene is_a: CHEBI:51126 ! as-indacenes [Term] id: CHEBI:33064 name: inositol hexanicotinate def: "An inositol nicotinate that has formula C42H30N6O12." [] synonym: "C42H30N6O12" RELATED FORMULA [ChEBI:] synonym: "cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanicotinoyl inositol" RELATED [ChemIDplus:] synonym: "InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=MFZCIDXOLLEMOO-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "inositol niacinate" RELATED [ChemIDplus:] synonym: "O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1" RELATED SMILES [ChEBI:] xref: Beilstein:471091 "Beilstein Registry Number" xref: ChemIDplus:6556-11-2 "CAS Registry Number" is_a: CHEBI:50134 ! inositol nicotinate relationship: has_functional_parent CHEBI:15940 ! nicotinic acid [Term] id: CHEBI:33066 name: 1H-indol-2-amine def: "An indolamine that has formula C8H8N2." [] synonym: "1H-indol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IHWDSEPNZDYMNF-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Nc1cc2ccccc2[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:112260 "Beilstein Registry Number" xref: ChemIDplus:56480-48-9 "CAS Registry Number" is_a: CHEBI:50395 ! indolamine [Term] id: CHEBI:33067 name: 1H-indol-5-amine alt_id: CHEBI:281927 def: "An indolamine that has formula C8H8N2." [] synonym: "1H-indol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminoindole" RELATED [NIST Chemistry WebBook:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCBIFHNDZBSCEP-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "indol-5-ylamine" RELATED [ChemIDplus:] synonym: "Nc1ccc2[nH]ccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:112348 "Beilstein Registry Number" xref: ChemIDplus:5192-03-0 "CAS Registry Number" xref: NIST Chemistry WebBook:5192-03-0 "CAS Registry Number" is_a: CHEBI:50395 ! indolamine [Term] id: CHEBI:33068 name: 1H-indol-7-amine def: "An indolamine that has formula C8H8N2." [] synonym: "1H-indol-7-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFWZOSMUGZKNZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Nc1cccc2cc[nH]c12" RELATED SMILES [ChEBI:] xref: Beilstein:471787 "Beilstein Registry Number" is_a: CHEBI:50395 ! indolamine [Term] id: CHEBI:33070 name: indole-3-butyric acid alt_id: CHEBI:24806 alt_id: CHEBI:39986 alt_id: CHEBI:5914 def: "An indol-3-yl carboxylic acid that has formula C12H13NO2." [] synonym: "1H-indole-3-butanoic acid" RELATED [ChemIDplus:] synonym: "3-INDOLEBUTYRIC ACID" RELATED [PDBeChem:] synonym: "3-indolyl-gamma-butyric acid" RELATED [ChemIDplus:] synonym: "4-(1H-indol-3-yl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(indol-3-yl)butyric acid" RELATED [ChemIDplus:] synonym: "4-indol-3-ylbutyric acid" RELATED [ChemIDplus:] synonym: "C12H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "IBA" RELATED [ChemIDplus:] synonym: "InChI=1/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEDVYBZBROSJT-YHMJCDSICQ" RELATED InChIKey [ChEBI:] synonym: "indole-3-butanoic acid" RELATED [ChemIDplus:] synonym: "indole-3-butyric acid" EXACT [ChemIDplus:] synonym: "Indolebutyric acid" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "Seradix" RELATED [ChemIDplus:] xref: Beilstein:171120 "Beilstein Registry Number" xref: ChemIDplus:133-32-4 "CAS Registry Number" xref: Gmelin:143637 "Gmelin Registry Number" xref: KEGG COMPOUND:133-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C11284 "KEGG COMPOUND" xref: PDBeChem:3IB "PDBeChem" is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:22676 ! auxin relationship: has_role CHEBI:37848 ! plant growth hormone [Term] id: CHEBI:33074 name: pentalene def: "A mancude carbobicyclic parent that has formula C8H6." [] synonym: "C1=CC2=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "C8H6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUVXZFRDPCKWEM-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "pentalene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2036517 "Beilstein Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon is_a: CHEBI:50553 ! mancude carbobicyclic parent [Term] id: CHEBI:33076 name: D-mannonic acid alt_id: CHEBI:21053 alt_id: CHEBI:4206 alt_id: CHEBI:49545 def: "A mannonic acid that has formula C6H12O7." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Mannonate" RELATED [KEGG COMPOUND:] synonym: "D-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-AWZRZLTQDL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:642-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C00514 "KEGG COMPOUND" is_a: CHEBI:21054 ! mannonic acid relationship: is_conjugate_acid_of CHEBI:17767 ! D-mannonate [Term] id: CHEBI:33077 name: heptalene def: "A mancude carbobicyclic parent that has formula C12H10." [] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C1=CC=C2C=CC=CC=C2C=C1" RELATED SMILES [ChEBI:] synonym: "heptalene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDTGNKBZWQHIEH-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:2038188 "Beilstein Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon is_a: CHEBI:50553 ! mancude carbobicyclic parent [Term] id: CHEBI:330772 name: dichloroarcyriaflavin A def: "An indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring." [] synonym: "C20H9Cl2N3O2" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGCSNRKSJLVANE-LNNLXFCOCM" RELATED InChIKey [ChEBI:] xref: Beilstein:4587289 "Beilstein Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:51914 ! organic heterohexacyclic compound is_a: CHEBI:51915 ! indolocarbazole [Term] id: CHEBI:33079 name: biphenylene def: "An ortho-fused tricyclic hydrocarbon that has formula C12H8." [] synonym: "1,1'-biphenylene" RELATED [NIST Chemistry WebBook:] synonym: "biphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c1ccccc-21" RELATED SMILES [ChEBI:] synonym: "cyclobutadibenzene" RELATED [ChemIDplus:] synonym: "dibenzocyclobutadiene" RELATED [NIST Chemistry WebBook:] synonym: "diphenylene" RELATED [ChemIDplus:] synonym: "InChI=1/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFVTZJHWGZSXFD-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:1853759 "Beilstein Registry Number" xref: ChemIDplus:259-79-0 "CAS Registry Number" xref: Gmelin:27400 "Gmelin Registry Number" xref: NIST Chemistry WebBook:259-79-0 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:37089 ! ortho-fused tricyclic hydrocarbon [Term] id: CHEBI:33080 name: triphenylene def: "An ortho-fused polycyclic arene that has formula C18H12." [] synonym: "9,10-benzophenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)c1ccccc1c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLGBZMMZGDRARJ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "isochrysene" RELATED [NIST Chemistry WebBook:] synonym: "triphenylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1342908 "Beilstein Registry Number" xref: ChemIDplus:217-59-4 "CAS Registry Number" xref: Gmelin:281369 "Gmelin Registry Number" xref: NIST Chemistry WebBook:217-59-4 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33081 name: acenaphthylene def: "A member of the acenaphthylenes that has formula C12H8." [] synonym: "acenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "c1cc2C=Cc3cccc(c1)c23" RELATED SMILES [ChEBI:] synonym: "cyclopenta[de]naphthalene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGDTGSAIMULJN-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:774092 "Beilstein Registry Number" xref: ChemIDplus:208-96-8 "CAS Registry Number" xref: Gmelin:102938 "Gmelin Registry Number" xref: NIST Chemistry WebBook:208-96-8 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene is_a: CHEBI:38033 ! acenaphthylenes is_a: CHEBI:51120 ! ortho- and peri-fused tricyclic hydrocarbon [Term] id: CHEBI:33082 name: phenalene def: "An ortho- and peri-fused tricyclic hydrocarbon that has formula C13H10." [] synonym: "1H-benzonaphthene" RELATED [NIST Chemistry WebBook:] synonym: "1H-phenalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDJOIMJURHQYDW-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "perinaphthene" RELATED [NIST Chemistry WebBook:] synonym: "phenalene" EXACT [ChemIDplus:] xref: Beilstein:1858040 "Beilstein Registry Number" xref: ChemIDplus:203-80-5 "CAS Registry Number" xref: Gmelin:747032 "Gmelin Registry Number" xref: NIST Chemistry WebBook:203-80-5 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene is_a: CHEBI:51120 ! ortho- and peri-fused tricyclic hydrocarbon [Term] id: CHEBI:33083 name: fluoranthene alt_id: CHEBI:374527 def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." [] synonym: "benzo[jk]fluorene" RELATED [NIST Chemistry WebBook:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c1cccc3cccc-2c13" RELATED SMILES [ChEBI:] synonym: "fluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVEPBJHOBDJJJI-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:1907918 "Beilstein Registry Number" xref: ChemIDplus:206-44-0 "CAS Registry Number" xref: Gmelin:262216 "Gmelin Registry Number" xref: NIST Chemistry WebBook:206-44-0 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:33084 name: octalene def: "A mancude carbobicyclic parent that has formula C14H12." [] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "c1cccc2ccccccc2cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,13-9-,13-11-,14-10-,14-12-,14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=OVPVGJFDFSJUIG-VFLSUHNHBC" RELATED InChIKey [ChEBI:] synonym: "octalene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1904443 "Beilstein Registry Number" xref: Gmelin:1128059 "Gmelin Registry Number" xref: NIST Chemistry WebBook:257-55-6 "CAS Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon is_a: CHEBI:50553 ! mancude carbobicyclic parent [Term] id: CHEBI:33085 name: acephenanthrylene def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." [] synonym: "4,5-benzoacenaphthylene" RELATED [ChemIDplus:] synonym: "acephenanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cc1C=Cc3cccc2c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQFPKRNUGBRTAR-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:201-06-9 "CAS Registry Number" xref: ChemIDplus:2247468 "Beilstein Registry Number" xref: NIST Chemistry WebBook:201-06-9 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:33086 name: aceanthrylene def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." [] synonym: "aceanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c3C=Cc4cccc(cc2c1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JDPAVWAQGBGGHD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:202-03-9 "CAS Registry Number" xref: ChemIDplus:3603293 "Beilstein Registry Number" xref: Gmelin:1606293 "Gmelin Registry Number" xref: NIST Chemistry WebBook:202-03-9 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:33089 name: pleiadene def: "An ortho- and peri-fused polycyclic arene that has formula C18H12." [] synonym: "benzopleiadiene" RELATED [ChemIDplus:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cccc4cccc(cc2c1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIJNSQQKNIVDPV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "pleiadene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1866100 "Beilstein Registry Number" xref: ChemIDplus:206-92-8 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:33090 name: picene def: "An ortho-fused polycyclic arene that has formula C22H14." [] synonym: "1,2:7,8-dibenzophenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "3,4-benzchrysene" RELATED [ChemIDplus:] synonym: "beta,beta-binaphthyleneethene" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12" RELATED SMILES [ChEBI:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBROPGWFBFCKAG-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "picene" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1912414 "Beilstein Registry Number" xref: ChemIDplus:213-46-7 "CAS Registry Number" xref: NIST Chemistry WebBook:213-46-7 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33091 name: ovalene def: "An ortho- and peri-fused polycyclic arene that has formula C32H14." [] synonym: "c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c1c2c3c2c4c5c6c7c2c81" RELATED SMILES [ChEBI:] synonym: "C32H14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=LSQODMMMSXHVCN-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "ovalene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1893486 "Beilstein Registry Number" xref: ChemIDplus:190-26-1 "CAS Registry Number" xref: Gmelin:1621193 "Gmelin Registry Number" xref: NIST Chemistry WebBook:190-26-1 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:33093 name: boron trifluoride def: "A boron fluoride that has formula BF3." [] synonym: "[BF3]" RELATED [IUPAC:] synonym: "BF3" RELATED [IUPAC:] synonym: "BF3" RELATED FORMULA [ChEBI:] synonym: "boron fluoride" RELATED [NIST Chemistry WebBook:] synonym: "boron trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Bortrifluorid" RELATED [ChEBI:] synonym: "FB(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/BF3/c2-1(3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=WTEOIRVLGSZEPR-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "trifluoridoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroborane" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroboron" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7637-07-2 "CAS Registry Number" xref: Gmelin:1519 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7637-07-2 "CAS Registry Number" is_a: CHEBI:38901 ! boron fluoride [Term] id: CHEBI:33094 name: (S)-3-aminoisobutyric acid def: "A 3-aminoisobutyric acid that has formula C4H9NO2." [] synonym: "(2S)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-amino-2-methylpropanoic acid" RELATED [ChEBI:] synonym: "(S)-3-amino-isobutanoic acid" RELATED [ChEBI:] synonym: "(S)-3-amino-isobutyric acid" RELATED [ChEBI:] synonym: "(S)-beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-KIBXGKIZDH" RELATED InChIKey [ChEBI:] synonym: "L-3-amino-isobutanoic acid" RELATED [ChEBI:] synonym: "L-3-amino-isobutyric acid" RELATED [ChEBI:] xref: Beilstein:2409583 "Beilstein Registry Number" xref: KEGG COMPOUND:C03284 "KEGG COMPOUND" is_a: CHEBI:27389 ! 3-aminoisobutyric acid is_a: CHEBI:33706 ! beta-amino acid relationship: is_conjugate_acid_of CHEBI:18188 ! (S)-3-aminoisobutyrate relationship: is_enantiomer_of CHEBI:16320 ! (R)-3-aminoisobutyric acid relationship: is_tautomer_of CHEBI:58655 ! (S)-3-aminoisobutyric acid zwitterion [Term] id: CHEBI:33095 name: rubicene def: "An ortho- and peri-fused polycyclic arene that has formula C26H14." [] synonym: "c1ccc2c(c1)c1cccc3c4c5ccccc5c5cccc(c2c13)c45" RELATED SMILES [ChEBI:] synonym: "C26H14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMKFBRKHHLWKDB-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "rubicene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1914846 "Beilstein Registry Number" xref: ChemIDplus:197-61-5 "CAS Registry Number" xref: NIST Chemistry WebBook:197-61-5 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:33098 name: 2-nitrotoluene alt_id: CHEBI:167111 def: "A nitrotoluene that has formula C7H7NO2." [] synonym: "1-methyl-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-1-nitrobenzene" RELATED [ChemIDplus:] synonym: "2-Nitrotoluol" RELATED [ChemIDplus:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccccc1N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PLAZTCDQAHEYBI-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "o-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "o-nitrotoluene" RELATED [ChemIDplus:] synonym: "o-Nitrotoluol" RELATED [ChEBI:] synonym: "ONT" RELATED [NIST Chemistry WebBook:] synonym: "ortho-Nitrotoluol" RELATED [ChemIDplus:] xref: ChemIDplus:88-72-2 "CAS Registry Number" xref: NIST Chemistry WebBook:88-72-2 "CAS Registry Number" is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:33099 name: (hydridonitrato)hydroxidocarbon(.) def: "An organic radical that has formula CH2NO." [] synonym: "(hydridonitrato)hydroxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] synonym: "HNCOH(.)" RELATED [IUPAC:] synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFDJZZADQONDE-IBIRENAJCD" RELATED InChIKey [ChEBI:] synonym: "O[C]=N" RELATED SMILES [ChEBI:] xref: Beilstein:2232282 "Beilstein Registry Number" is_a: CHEBI:36872 ! organic radical [Term] id: CHEBI:3310 name: calcium acetate def: "The calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces." [] synonym: "[Ca++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "acetate of lime" RELATED [ChemIDplus:] synonym: "brown acetate of lime" RELATED [ChemIDplus:] synonym: "C4H6CaO4" RELATED FORMULA [ChEBI:] synonym: "Ca(OAc)2" RELATED [ChEBI:] synonym: "calcium diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium ethanoate" RELATED [ChEBI:] synonym: "calcium(II) acetate" RELATED [ChEBI:] synonym: "gray acetate of lime" RELATED [ChemIDplus:] synonym: "InChI=1/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Ca/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VSGNNIFQASZAOI-BGXWZCFKCS" RELATED InChIKey [ChEBI:] synonym: "lime acetate" RELATED [ChemIDplus:] synonym: "lime pyrolignite" RELATED [ChemIDplus:] xref: Beilstein:3692527 "Beilstein Registry Number" xref: ChemIDplus:62-54-4 "CAS Registry Number" xref: DrugBank:DB00258 "DrugBank" xref: Gmelin:22320 "Gmelin Registry Number" xref: KEGG DRUG:62-54-4 "CAS Registry Number" xref: KEGG DRUG:D00931 "KEGG DRUG" xref: NIST Chemistry WebBook:62-54-4 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt relationship: has_part CHEBI:30089 ! acetate [Term] id: CHEBI:33100 name: carbamoyl def: "An organic radical that has formula CH2NO." [] synonym: "(dihydridonitrato)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "aminooxomethyl" RELATED [ChemIDplus:] synonym: "carbamoyl" EXACT [ChemIDplus:] synonym: "carbamoyl radical" RELATED [ChemIDplus:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] synonym: "H2NCO(.)" RELATED [IUPAC:] synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/f/h2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFDJZZADQONDE-RZDQGJFACC" RELATED InChIKey [ChEBI:] synonym: "N[C]=O" RELATED SMILES [ChEBI:] xref: Beilstein:1901012 "Beilstein Registry Number" xref: ChemIDplus:2858-51-7 "CAS Registry Number" xref: Gmelin:239484 "Gmelin Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:16397 ! formamide [Term] id: CHEBI:33101 name: nitrogen dioxide alt_id: CHEBI:29332 alt_id: CHEBI:29784 alt_id: CHEBI:39851 def: "A nitrogen oxide that has formula NO2." [] synonym: "(NO2)(.)" RELATED [IUPAC:] synonym: "[NO2]" RELATED [MolBase:] synonym: "dioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/NO2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCXJVPUVTGWSNB-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "NITROGEN DIOXIDE" EXACT [PDBeChem:] synonym: "nitrogen dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrosooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "nitryl" RELATED [IUPAC:] synonym: "NO2" RELATED [ChEBI:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "NO2(.)" RELATED [IUPAC:] synonym: "O=[N]=O" RELATED SMILES [ChEBI:] synonym: "ONO(.)" RELATED [IUPAC:] synonym: "Stickstoffdioxid" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:10102-44-0 "CAS Registry Number" xref: Gmelin:976 "Gmelin Registry Number" xref: MolBase:939 "MolBase" xref: NIST Chemistry WebBook:10102-44-0 "CAS Registry Number" xref: PDBeChem:2NO "PDBeChem" is_a: CHEBI:35196 ! nitrogen oxide [Term] id: CHEBI:33104 name: hydridoarsenic(2.) (triplet) alt_id: CHEBI:29761 alt_id: CHEBI:29762 def: "An arsenic hydride that has formula HAs." [] synonym: "(AsH)(2.)" RELATED [IUPAC:] synonym: "[As][H]" RELATED SMILES [ChEBI:] synonym: "arsanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH" RELATED [IUPAC:] synonym: "AsH(2.)" RELATED [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] synonym: "hydridoarsenic(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIESIEAPEWREMY-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:12628-08-9 "CAS Registry Number" is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:33105 name: arsanyl alt_id: CHEBI:29756 alt_id: CHEBI:29758 def: "An arsenic hydride that has formula AsH2." [] synonym: "(AsH2)(.)" RELATED [IUPAC:] synonym: "[H][As][H]" RELATED SMILES [ChEBI:] synonym: "arsanyl" EXACT [IUPAC:] synonym: "arsenic dihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "AsH2(.)" RELATED [IUPAC:] synonym: "dihydridoarsenic(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLQSSCFYCXIQDZ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:14644-45-2 "CAS Registry Number" is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:33106 name: tetraethylarsonium synonym: "[AsEt4](+)" RELATED [ChEBI:] synonym: "AsEt4(+)" RELATED [IUPAC:] synonym: "C8H20As" RELATED FORMULA [ChEBI:] synonym: "CC[As+](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFWXBFLSSRYKCS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "tetraethylarsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylarsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRAETHYLARSONIUM ION" RELATED [PDBeChem:] xref: PDBeChem:T1A "PDBeChem" relationship: has_parent_hydride CHEBI:30272 ! arsonium [Term] id: CHEBI:33107 name: diarsene def: "A member of the diarsenes that has formula As2H2." [] synonym: "[AsH]=[AsH]" RELATED SMILES [ChEBI:] synonym: "As2H2" RELATED [IUPAC:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs=AsH" RELATED [IUPAC:] synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Gmelin:404507 "Gmelin Registry Number" is_a: CHEBI:35822 ! arsenic hydride is_a: CHEBI:50954 ! diarsenes [Term] id: CHEBI:33108 name: trans-diarsene def: "A diarsene that has formula As2H2." [] synonym: "(E)-diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\[As]=[As]\\[H]" RELATED SMILES [ChEBI:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Gmelin:935570 "Gmelin Registry Number" is_a: CHEBI:33107 ! diarsene [Term] id: CHEBI:33109 name: cis-diarsene def: "A diarsene that has formula As2H2." [] synonym: "(Z)-diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\[As]=[As]/[H]" RELATED SMILES [ChEBI:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Gmelin:935571 "Gmelin Registry Number" is_a: CHEBI:33107 ! diarsene [Term] id: CHEBI:3311 name: calcium carbonate def: "A carbonate salt that has formula CO3.Ca." [] synonym: "[Ca++].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "CaCO3" RELATED [IUPAC:] synonym: "calcium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Calcium carbonate" EXACT [KEGG COMPOUND:] synonym: "calcium carbonate (1:1)" RELATED [ChemIDplus:] synonym: "calcium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Calciumcarbonat" RELATED [ChEBI:] synonym: "carbonate de calcium" RELATED [ChEBI:] synonym: "carbonato de calcio" RELATED [ChEBI:] synonym: "carbonic acid calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] synonym: "CO3.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/fCO3.Ca/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VTYYLEPIZMXCLO-USFYIGHICS" RELATED InChIKey [ChEBI:] synonym: "Kalziumkarbonat" RELATED [ChEBI:] synonym: "kohlensaurer Kalk" RELATED [ChEBI:] xref: ChemIDplus:471-34-1 "CAS Registry Number" xref: KEGG COMPOUND:471-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C08129 "KEGG COMPOUND" xref: NIST Chemistry WebBook:471-34-1 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt is_a: CHEBI:46721 ! carbonate salt [Term] id: CHEBI:33110 name: diarsane def: "An arsane that has formula As2H4." [] synonym: "[H][As]([H])[As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "As2H4" RELATED [IUPAC:] synonym: "As2H4" RELATED FORMULA [ChEBI:] synonym: "diarsane" EXACT IUPAC_NAME [IUPAC:] synonym: "diarsine" RELATED [NIST Chemistry WebBook:] synonym: "H2AsAsH2" RELATED [IUPAC:] synonym: "InChI=1/As2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YASNYMOWPQKVTK-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Gmelin:404509 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15942-63-9 "CAS Registry Number" is_a: CHEBI:35823 ! arsanes [Term] id: CHEBI:33111 name: apholate alt_id: CHEBI:136430 def: "An inorganic heterocyclic compound that has formula C12H24N9P3." [] synonym: "1-aziridinylphosphonitrile trimer" RELATED [ChemIDplus:] synonym: "2,2,4,4,6,6-hexakis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-1,3,5,2,4,6-triazatriphosphorine" RELATED [ChemIDplus:] synonym: "2,2,4,4,6,6-hexakis(aziridin-1-yl)-1,3,5,2lambda(5),4lambda(5),6lambda(5)-triazatriphosphinine" EXACT IUPAC_NAME [IUPAC:] synonym: "Apholate" EXACT [ChemIDplus:] synonym: "C12H24N9P3" RELATED FORMULA [ChEBI:] synonym: "C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1" RELATED SMILES [ChEBI:] synonym: "hexakis-(1-aziridinyl)phosphonitrile" RELATED [ChemIDplus:] synonym: "InChI=1/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PXZAWHSJYIECNQ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1334691 "Beilstein Registry Number" xref: ChemIDplus:52-46-0 "CAS Registry Number" xref: Gmelin:610350 "Gmelin Registry Number" is_a: CHEBI:33596 ! inorganic heterocyclic compound [Term] id: CHEBI:33112 name: lead diacetate trihydrate def: "A lead coordination entity that has formula C4H12O7Pb." [] synonym: "[H]O[H].[H]O[H].[H]O[H].CC1=[O][Pb]2(O1)OC(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "C4H12O7Pb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C2H4O2.3H2O.Pb/c2*1-2(3)4;;;;/h2*1H3,(H,3,4);3*1H2;/q;;;;;+2/p-2/f2C2H3O2.3H2O.Pb/q2*-1;;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MCEUZMYFCCOOQO-TXGYFSJOCT" RELATED InChIKey [ChEBI:] synonym: "lead acetate trihydrate" RELATED [ChemIDplus:] synonym: "lead diacetate trihydrate" EXACT [ChemIDplus:] synonym: "lead diacetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) acetate trihydrate" RELATED [ChemIDplus:] xref: Beilstein:3730298 "Beilstein Registry Number" xref: ChemIDplus:6080-56-4 "CAS Registry Number" xref: Gmelin:44555 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:37185 ! lead coordination entity relationship: has_part CHEBI:31767 ! lead diacetate [Term] id: CHEBI:33113 name: tetrathionate(1-) def: "A tetrathionate ion that has formula HO6S4." [] synonym: "3-hydroxytrisulfane-1-sulfonate 3,3-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HO6S4" RELATED FORMULA [ChEBI:] synonym: "hydrogen tetrathionate" RELATED [IUPAC:] synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S4/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPQYKCJIWQFJMS-UWLHWNTKCW" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:327222 "Gmelin Registry Number" is_a: CHEBI:26936 ! tetrathionate ion relationship: is_conjugate_acid_of CHEBI:15226 ! tetrathionate(2-) relationship: is_conjugate_base_of CHEBI:16853 ! tetrathionic acid [Term] id: CHEBI:33114 name: disulfane def: "An inorganic disulfide that has formula H2S2." [] synonym: "[H]SS[H]" RELATED SMILES [ChEBI:] synonym: "bis(hydridosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2" RELATED FORMULA [ChEBI:] synonym: "HSSH" RELATED [IUPAC:] synonym: "InChI=1/H2S2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWGNESOTFCXPMA-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13465-07-1 "CAS Registry Number" xref: Gmelin:763 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13465-07-1 "CAS Registry Number" is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:50425 ! inorganic disulfide relationship: is_conjugate_acid_of CHEBI:30604 ! disulfanide [Term] id: CHEBI:33115 name: iodine(.) def: "A monoatomic iodine that has formula I." [] synonym: "[I]" RELATED SMILES [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "I(.)" RELATED [IUPAC:] synonym: "InChI=1/I" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYVEMRRCGMTRW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "iodine atom" RELATED [NIST Chemistry WebBook:] synonym: "iodine radical" RELATED [NIST Chemistry WebBook:] synonym: "iodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monoiodine" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:14362-44-8 "CAS Registry Number" is_a: CHEBI:36897 ! monoatomic iodine [Term] id: CHEBI:33116 name: iodine(1+) def: "A monoatomic iodine that has formula I." [] synonym: "[I+]" RELATED SMILES [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "InChI=1/I/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCVXZQOKBHXGRU-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "iodine cation" RELATED [NIST Chemistry WebBook:] synonym: "iodine(1+)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:22541-93-1 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:36897 ! monoatomic iodine [Term] id: CHEBI:33117 name: bromine(.) def: "A monoatomic bromine that has formula Br." [] synonym: "[Br]" RELATED SMILES [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "Br(.)" RELATED [IUPAC:] synonym: "bromine" RELATED [NIST Chemistry WebBook:] synonym: "bromine atom" RELATED [NIST Chemistry WebBook:] synonym: "bromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Br" RELATED InChI [ChEBI:] synonym: "InChIKey=WKBOTKDWSSQWDR-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "monobromine" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:10097-32-2 "CAS Registry Number" is_a: CHEBI:36896 ! monoatomic bromine [Term] id: CHEBI:33118 name: boric acid alt_id: CHEBI:163997 alt_id: CHEBI:22911 alt_id: CHEBI:31299 alt_id: CHEBI:41248 def: "A boron oxoacid that has formula BH3O3." [] synonym: "[B(OH)3]" RELATED [MolBase:] synonym: "[H]OB(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "B(OH)3" RELATED [NIST Chemistry WebBook:] synonym: "BH3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Boric acid" EXACT [KEGG COMPOUND:] synonym: "BORIC ACID" EXACT [PDBeChem:] synonym: "boric acid" EXACT [IUPAC:] synonym: "boron trihydroxide" RELATED [NIST Chemistry WebBook:] synonym: "H3BO3" RELATED [IUPAC:] synonym: "InChI=1/BH3O3/c2-1(3)4/h2-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KGBXLFKZBHKPEV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "orthoboric acid" RELATED [NIST Chemistry WebBook:] synonym: "trihydroxidoboron" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10043-35-3 "CAS Registry Number" xref: ChemIDplus:11113-50-1 "CAS Registry Number" xref: Gmelin:1585 "Gmelin Registry Number" xref: KEGG COMPOUND:10043-35-3 "CAS Registry Number" xref: KEGG COMPOUND:C12486 "KEGG COMPOUND" xref: MolBase:1644 "MolBase" xref: NIST Chemistry WebBook:10043-35-3 "CAS Registry Number" xref: PDBeChem:BO3 "PDBeChem" is_a: CHEBI:33145 ! boron oxoacid relationship: is_conjugate_acid_of CHEBI:29254 ! dihydrogenborate [Term] id: CHEBI:33119 name: borazine def: "An inorganic heterocyclic compound that has formula B3H6N3." [] synonym: "1,3,5,2,4,6-triazatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "B1NBNBN1" RELATED SMILES [ChEBI:] synonym: "B3H6N3" RELATED FORMULA [ChEBI:] synonym: "borazine" EXACT [IUPAC:] synonym: "borazole" RELATED [NIST Chemistry WebBook:] synonym: "cyclotriborazane" RELATED [IUPAC:] synonym: "hexahydro-s-triazaborine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/B3H6N3/c1-4-2-6-3-5-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGECDVWSWDRFSP-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "s-triazaborane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2715473 "Beilstein Registry Number" xref: Gmelin:1792 "Gmelin Registry Number" xref: NIST Chemistry WebBook:6569-51-3 "CAS Registry Number" is_a: CHEBI:33596 ! inorganic heterocyclic compound is_a: CHEBI:33660 ! inorganic aromatic compound [Term] id: CHEBI:3312 name: calcium dichloride def: "An inorganic chloride salt that has formula CaCl2." [] synonym: "[CaCl2]" RELATED [MolBase:] synonym: "[Cl-].[Cl-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "CaCl2" RELATED [IUPAC:] synonym: "CaCl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "calcium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Calcium chloride anhydrous" RELATED [KEGG COMPOUND:] synonym: "calcium chloride anhydrous" RELATED [ChemIDplus:] synonym: "calcium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ca.2ClH/h;2*1H/q+2;;/p-2/fCa.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UXVMQQNJUSDDNG-HQDHFEKBCV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10043-52-4 "CAS Registry Number" xref: DrugBank:DB01164 "DrugBank" xref: KEGG COMPOUND:10043-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C08130 "KEGG COMPOUND" xref: MolBase:1869 "MolBase" xref: NIST Chemistry WebBook:10043-52-4 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt is_a: CHEBI:36093 ! inorganic chloride salt [Term] id: CHEBI:33120 name: boroxin def: "An inorganic heterocyclic compound that has formula B3H3O3." [] synonym: "1,3,5,2,4,6-trioxatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "B1OBOBO1" RELATED SMILES [ChEBI:] synonym: "B3H3O3" RELATED FORMULA [ChEBI:] synonym: "boroxin" EXACT [IUPAC:] synonym: "boroxine" RELATED [NIST Chemistry WebBook:] synonym: "cyclotriboroxane" RELATED [IUPAC:] synonym: "InChI=1/B3H3O3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=BRTALTYTFFNPAC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Gmelin:2241 "Gmelin Registry Number" xref: NIST Chemistry WebBook:289-56-5 "CAS Registry Number" is_a: CHEBI:33596 ! inorganic heterocyclic compound is_a: CHEBI:33660 ! inorganic aromatic compound [Term] id: CHEBI:33121 name: borthiin def: "An inorganic heterocyclic compound that has formula B3H3S3." [] synonym: "1,3,5,2,4,6-trithiatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "B1SBSBS1" RELATED SMILES [ChEBI:] synonym: "B3H3S3" RELATED FORMULA [ChEBI:] synonym: "borthiin" EXACT [IUPAC:] synonym: "cyclotriborathiane" RELATED [IUPAC:] synonym: "InChI=1/B3H3S3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=NAWNDAZMRNFQPY-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Gmelin:558937 "Gmelin Registry Number" is_a: CHEBI:33596 ! inorganic heterocyclic compound is_a: CHEBI:33660 ! inorganic aromatic compound [Term] id: CHEBI:33122 name: cyclodiborathiane def: "An inorganic heterocyclic compound that has formula B2H2S2." [] synonym: "1,3,2,4-dithiadiboretane" EXACT IUPAC_NAME [IUPAC:] synonym: "B1SBS1" RELATED SMILES [ChEBI:] synonym: "B2H2S2" RELATED FORMULA [ChEBI:] synonym: "cyclodiborathiane" EXACT [IUPAC:] synonym: "InChI=1/B2H2S2/c1-3-2-4-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEBWMFKKSSSTGC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Gmelin:464003 "Gmelin Registry Number" is_a: CHEBI:33596 ! inorganic heterocyclic compound [Term] id: CHEBI:33123 name: cyclotetraborane def: "A homomonocyclic compound that has formula B4H4." [] synonym: "[H]B1B([H])B([H])B1[H]" RELATED SMILES [ChEBI:] synonym: "B4H4" RELATED FORMULA [ChEBI:] synonym: "cyclotetraborane" EXACT [IUPAC:] synonym: "cyclotetraborane(4)" RELATED [IUPAC:] synonym: "InChI=1/B4H4/c1-2-4-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HQGQIHKCIFSJKV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "tetraboretane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:485614 "Gmelin Registry Number" is_a: CHEBI:33589 ! boranes is_a: CHEBI:33734 ! polyboron hydride is_a: CHEBI:36913 ! homomonocyclic compound [Term] id: CHEBI:33124 name: oxidophosphorus(1+) def: "A phosphorus oxide that has formula OP." [] synonym: "[O+]#P" RELATED SMILES [ChEBI:] synonym: "InChI=1/OP/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWAFMGZRZPLCGM-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "oxidophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO(+)" RELATED [IUPAC:] xref: Gmelin:48948 "Gmelin Registry Number" is_a: CHEBI:37349 ! phosphorus oxide [Term] id: CHEBI:33125 name: oxidophosphate(1-) def: "A phosphorus oxoanion that has formula OP." [] synonym: "InChI=1/OP/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFBRJKRKUUTKHL-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "O=[P-]" RELATED SMILES [ChEBI:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "oxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO(-)" RELATED [IUPAC:] is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:33127 name: sulfadiazinate def: "An organic nitrogen anion that has formula C10H9N4O2S." [] synonym: "[(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N4O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEJJCMKIFGUACV-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" RELATED SMILES [ChEBI:] xref: Beilstein:4148387 "Beilstein Registry Number" xref: Gmelin:332468 "Gmelin Registry Number" is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:9328 ! sulfadiazine [Term] id: CHEBI:33128 name: C60 fullerene def: "A fullerene that has formula C60." [] synonym: "(C60-Ih)[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:] synonym: "[5,6]fullerene-C60-Ih" RELATED [ChemIDplus:] synonym: "[60-Ih]fullerene" RELATED [IUPAC:] synonym: "[60]fullerene" RELATED [IUPAC:] synonym: "buckminsterfulereno" RELATED [ChEBI:] synonym: "Buckminsterfulleren" RELATED [ChEBI:] synonym: "buckminsterfullerene" RELATED [NIST Chemistry WebBook:] synonym: "Buckyball" RELATED [ChEBI:] synonym: "c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41" RELATED SMILES [ChEBI:] synonym: "C60" RELATED FORMULA [ChEBI:] synonym: "footballene" RELATED [ChemIDplus:] synonym: "fullerene 60" RELATED [ChemIDplus:] synonym: "fullerene C60" RELATED [ChemIDplus:] synonym: "InChI=1/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59" RELATED InChI [ChEBI:] synonym: "InChIKey=XMWRBQBLMFGWIX-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "soccerballene" RELATED [ChEBI:] xref: Beilstein:5901022 "Beilstein Registry Number" xref: ChemIDplus:99685-96-8 "CAS Registry Number" xref: Gmelin:100331 "Gmelin Registry Number" xref: NIST Chemistry WebBook:99685-96-8 "CAS Registry Number" is_a: CHEBI:33416 ! fullerene [Term] id: CHEBI:33129 name: di-mu-bromidobis(dibromidoaluminium) def: "An aluminium coordination entity that has formula Al2Br6." [] synonym: "[Br2Al(mu-Br)2AlBr2]" RELATED [IUPAC:] synonym: "Al2Br6" RELATED FORMULA [ChEBI:] synonym: "Br[Al]1(Br)[Br][Al](Br)(Br)[Br]1" RELATED SMILES [ChEBI:] synonym: "di-mu-bromidobis(dibromidoaluminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "dialuminium hexabromide" RELATED [ChEBI:] synonym: "dialuminum hexabromide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/2Al.6BrH/h;;6*1H/q2*+2;;;;;;/p-4/f2Al.2BrH.4Br/h;;;;4*1h/q2m;;;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZDOYUMROHPIGW-BAZDVMSBCW" RELATED InChIKey [ChEBI:] xref: Gmelin:3312 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18898-34-5 "CAS Registry Number" is_a: CHEBI:36668 ! aluminium coordination entity [Term] id: CHEBI:33130 name: aluminium hydroxide alt_id: CHEBI:30193 alt_id: CHEBI:31195 def: "A member of the aluminium hydroxides that has formula H3AlO3." [] synonym: "[H]O[Al](O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "Al(OH)3" RELATED [ChEBI:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] synonym: "aluminium(3+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminiumhydroxid" RELATED [ChEBI:] synonym: "Aluminum hydroxide" RELATED [KEGG COMPOUND:] synonym: "H3AlO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/Al.3H2O/h;3*1H2/q+3;;;/p-3/fAl.3HO/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNROFYMDJYEPJX-BLLOLPNJCE" RELATED InChIKey [ChEBI:] synonym: "trihydroxidoaluminium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:21645-51-2 "CAS Registry Number" xref: Gmelin:22216 "Gmelin Registry Number" xref: KEGG COMPOUND:21645-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C13391 "KEGG COMPOUND" xref: NIST Chemistry WebBook:21645-51-2 "CAS Registry Number" is_a: CHEBI:33626 ! aluminium hydroxides [Term] id: CHEBI:33131 name: 1H-arsole def: "That one of the three tautomers of arsole that has the double bonds at positions 2 and 4." [] synonym: "1H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "[AsH]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=NXHAKHHKDBVHPV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] is_a: CHEBI:37177 ! arsole relationship: is_tautomer_of CHEBI:37178 ! 2H-arsole relationship: is_tautomer_of CHEBI:37179 ! 3H-arsole [Term] id: CHEBI:33132 name: arsolane def: "A member of the arsolanes that has formula C4H9As." [] synonym: "arsolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CC[AsH]C1" RELATED SMILES [ChEBI:] synonym: "C4H9As" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9As/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZQRFYAPJLTTSP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:102399 "Beilstein Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38783 ! arsolanes [Term] id: CHEBI:33133 name: phospholane def: "A saturated organic heteromonocyclic parent that has formula C4H9P." [] synonym: "C1CCPC1" RELATED SMILES [ChEBI:] synonym: "C4H9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9P/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GWLJTAJEHRYMCA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "phospholane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:605298 "Beilstein Registry Number" xref: ChemIDplus:3466-00-0 "CAS Registry Number" xref: Gmelin:323930 "Gmelin Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent [Term] id: CHEBI:33134 name: 1H-phosphole def: "A phosphole that has formula C4H5P." [] synonym: "1H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-phospholeaindene" RELATED [ChemIDplus:] synonym: "c1cc[pH]c1" RELATED SMILES [ChEBI:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJMUYABFXCIYSC-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "phosphole" RELATED [ChemIDplus:] xref: Beilstein:969375 "Beilstein Registry Number" xref: ChemIDplus:288-01-7 "CAS Registry Number" xref: Gmelin:1124172 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-01-7 "CAS Registry Number" is_a: CHEBI:47849 ! phosphole [Term] id: CHEBI:33135 name: pyrrolidine alt_id: CHEBI:127765 def: "A cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family." [] synonym: "azolidine" RELATED [ChemIDplus:] synonym: "C1CCNC1" RELATED SMILES [ChEBI:] synonym: "C4H9N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RWRDLPDLKQPQOW-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "pyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydropyrrole" RELATED [ChemIDplus:] synonym: "tetramethylenimine" RELATED [ChemIDplus:] xref: Beilstein:102395 "Beilstein Registry Number" xref: ChemIDplus:123-75-1 "CAS Registry Number" xref: Gmelin:1704 "Gmelin Registry Number" xref: NIST Chemistry WebBook:123-75-1 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38260 ! pyrrolidines relationship: is_conjugate_base_of CHEBI:52145 ! pyrrolidinium ion [Term] id: CHEBI:33137 name: imidazolidine def: "A member of the imidazolidines that has formula C3H8N2." [] synonym: "C1CNCN1" RELATED SMILES [ChEBI:] synonym: "C3H8N2" RELATED FORMULA [ChEBI:] synonym: "imidazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRYCSMQKUKOKBP-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:102462 "Beilstein Registry Number" xref: ChemIDplus:504-74-5 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38261 ! imidazolidines [Term] id: CHEBI:33138 name: pyrazolidine def: "A member of the pyrazolidines that has formula C3H8N2." [] synonym: "C1CNNC1" RELATED SMILES [ChEBI:] synonym: "C3H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=USPWKWBDZOARPV-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "pyrazolidine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:102461 "Beilstein Registry Number" xref: NIST Chemistry WebBook:504-70-1 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38312 ! pyrazolidines [Term] id: CHEBI:3314 name: calcium glucoheptonate def: "The calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia." [] synonym: "[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H26CaO16" RELATED FORMULA [ChEBI:] synonym: "calcii glucoheptonas" RELATED INN [ChemIDplus:] synonym: "calcium (2xi)-D-gluco-heptonate" RELATED [ChEBI:] synonym: "calcium (2xi)-D-gluco-heptonate (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium bis[(2xi)-D-glycero-D-gulo-heptonate]" RELATED [ChEBI:] synonym: "calcium bis[(2xi)-D-glycero-D-ido-heptonate]" RELATED [ChEBI:] synonym: "calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]" RELATED [IUPAC:] synonym: "calcium gluceptate" RELATED [KEGG DRUG:] synonym: "calcium glucoheptonate" RELATED INN [KEGG DRUG:] synonym: "calcium glucoheptonate (1:2)" RELATED [ChemIDplus:] synonym: "glucoheptonate de calcium" RELATED INN [ChemIDplus:] synonym: "glucoheptonato calcico" RELATED INN [ChemIDplus:] synonym: "InChI=1/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1/f2C7H13O8.Ca/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FATUQANACHZLRT-NQHXVGKMDC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:29039-00-7 "CAS Registry Number" xref: DrugBank:DB00326 "DrugBank" xref: KEGG DRUG:D00934 "KEGG DRUG" is_a: CHEBI:35156 ! calcium salt relationship: has_part CHEBI:59200 ! (2xi)-D-gluco-heptonate [Term] id: CHEBI:33140 name: pyrazolium def: "A monocyclic heteroarene that has formula C3H5N2." [] synonym: "1H-pyrazol-2-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "c1c[nH][nH+]c1" RELATED SMILES [ChEBI:] synonym: "C3H5N2" RELATED FORMULA [ChEBI:] synonym: "H2pz(+)" RELATED [IUPAC:] synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTKZEGDFNFYCGP-APSIDXPICK" RELATED InChIKey [ChEBI:] xref: Beilstein:1560992 "Beilstein Registry Number" xref: Beilstein:6917432 "Beilstein Registry Number" xref: Gmelin:323116 "Gmelin Registry Number" is_a: CHEBI:38179 ! monocyclic heteroarene relationship: is_conjugate_acid_of CHEBI:17241 ! 1H-pyrazole [Term] id: CHEBI:33141 name: dichromate(2-) def: "A chromium oxoanion that has formula Cr2O7." [] synonym: "[Cr2O7](2-)" RELATED [ChEBI:] synonym: "[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "bichromate" RELATED [ChemIDplus:] synonym: "Cr2O7" RELATED FORMULA [ChEBI:] synonym: "Cr2O7(2-)" RELATED [IUPAC:] synonym: "Dichromat" RELATED [ChEBI:] synonym: "dichromate" RELATED [ChemIDplus:] synonym: "dichromate ion(2-)" RELATED [ChemIDplus:] synonym: "dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Cr.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOCTUWSJJQCPFX-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(trioxidochromate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodichromate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13907-47-6 "CAS Registry Number" xref: Gmelin:26867 "Gmelin Registry Number" is_a: CHEBI:35402 ! chromium oxoanion relationship: is_conjugate_base_of CHEBI:33142 ! hydrogen dichromate [Term] id: CHEBI:33142 name: hydrogen dichromate def: "A chromium oxoanion that has formula Cr2HO7." [] synonym: "[(HO)Cr(O)2OCr(O)3](-)" RELATED [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Cr2HO7" RELATED FORMULA [ChEBI:] synonym: "HCr2O7(-)" RELATED [IUPAC:] synonym: "hydrogen dichromate" EXACT [IUPAC:] synonym: "hydrogen(heptaoxidodichromate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Cr.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1/f2Cr.HO.6O/h;;1h;;;;;;/q;m;-1;;;;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CKFPJYCOKVCPLO-SQQWBYLUCR" RELATED InChIKey [ChEBI:] xref: Gmelin:130921 "Gmelin Registry Number" is_a: CHEBI:35402 ! chromium oxoanion relationship: is_conjugate_acid_of CHEBI:33141 ! dichromate(2-) relationship: is_conjugate_base_of CHEBI:23234 ! dichromic acid [Term] id: CHEBI:33143 name: chromic acid def: "A chromium oxoacid that has formula CrH2O4." [] synonym: "[CrO2(OH)2]" RELATED [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "chromic acid" EXACT [ChemIDplus:] synonym: "chromic(VI) acid" RELATED [ChemIDplus:] synonym: "CrH2O4" RELATED FORMULA [ChEBI:] synonym: "dihydrogen(tetraaoxidochromate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2CrO4" RELATED [IUPAC:] synonym: "InChI=1/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/fCr.2HO.2O/h;2*1h;;/qm;2*-1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=KRVSOGSZCMJSLX-JUVDOGIUCU" RELATED InChIKey [ChEBI:] synonym: "tetraoxochromic acid" RELATED [IUPAC:] xref: ChemIDplus:7738-94-5 "CAS Registry Number" xref: Gmelin:25982 "Gmelin Registry Number" is_a: CHEBI:35401 ! chromium oxoacid relationship: is_conjugate_acid_of CHEBI:33144 ! hydrogenchromate [Term] id: CHEBI:33144 name: hydrogenchromate def: "A chromium oxoanion that has formula CrHO4." [] synonym: "[CrO3(OH)](-)" RELATED [ChEBI:] synonym: "[H]O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "CrHO4" RELATED FORMULA [ChEBI:] synonym: "HCrO4(-)" RELATED [IUPAC:] synonym: "hydrogen chromate" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidochromate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fCr.HO.3O/h;1h;;;/qm;-1;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SNQOSLDJBAESSM-TZKQFMJHCB" RELATED InChIKey [ChEBI:] xref: Gmelin:81997 "Gmelin Registry Number" is_a: CHEBI:35402 ! chromium oxoanion relationship: is_conjugate_acid_of CHEBI:35404 ! chromate(2-) relationship: is_conjugate_base_of CHEBI:33143 ! chromic acid [Term] id: CHEBI:33145 name: boron oxoacid synonym: "boron oxoacid" EXACT [ChEBI:] synonym: "boron oxoacids" RELATED [ChEBI:] synonym: "oxoacids of boron" RELATED [ChEBI:] is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:24833 ! oxoacid [Term] id: CHEBI:33146 name: vanadyl sulfate def: "An inorganic sulfate salt that has formula O5SV." [] synonym: "InChI=1/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2/fO4S.O.V/q-2;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=UUUGYDOQQLOJQA-IIONQVMHCP" RELATED InChIKey [ChEBI:] synonym: "O5SV" RELATED FORMULA [ChemIDplus:] synonym: "O=[V++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "oxidovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo[sulfato(2-)-kappaO]-vanadium" RELATED [ChemIDplus:] synonym: "oxo[sulfato(2-)-O]-vanadium" RELATED [ChemIDplus:] synonym: "oxovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadic sulfate" RELATED [ChemIDplus:] synonym: "vanadin(IV) oxide sulfate" RELATED [ChemIDplus:] synonym: "vanadium oxide sulphate" RELATED [ChemIDplus:] synonym: "vanadium oxysulfate" RELATED [ChemIDplus:] xref: ChemIDplus:27774-13-6 "CAS Registry Number" xref: Gmelin:18096 "Gmelin Registry Number" is_a: CHEBI:24840 ! inorganic sulfate salt [Term] id: CHEBI:33147 name: pentaphene def: "An ortho-fused polycyclic arene that has formula C22H14." [] synonym: "2,3:6,7-dibenzphenanthrene" RELATED [ChemIDplus:] synonym: "c1ccc2cc3c(ccc4cc5ccccc5cc34)cc2c1" RELATED SMILES [ChEBI:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JQQSUOJIMKJQHS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "pentaphene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2051200 "Beilstein Registry Number" xref: ChemIDplus:222-93-5 "CAS Registry Number" xref: NIST Chemistry WebBook:222-93-5 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33148 name: pentacene def: "A member of the pentacenes that has formula C22H14." [] synonym: "2,3:6,7-dibenzanthracene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[b]naphthacene" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLIUAWYAILUBJU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "pentacene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1912418 "Beilstein Registry Number" xref: ChemIDplus:135-48-8 "CAS Registry Number" xref: Gmelin:733903 "Gmelin Registry Number" xref: NIST Chemistry WebBook:135-48-8 "CAS Registry Number" is_a: CHEBI:35297 ! acene is_a: CHEBI:51271 ! pentacenes [Term] id: CHEBI:33149 name: tetraphenylene def: "An ortho-fused polycyclic arene that has formula C24H16." [] synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:] synonym: "C24H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-" RELATED InChI [ChEBI:] synonym: "InChIKey=KTQYWNARBMKMCX-LEYBOLSUBU" RELATED InChIKey [ChEBI:] synonym: "tetraphenylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1970701 "Beilstein Registry Number" xref: Gmelin:1478560 "Gmelin Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33150 name: hexahelicene def: "A helicene that has formula C26H16." [] synonym: "[6]helicene" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c21" RELATED SMILES [ChEBI:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "hexahelicene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C26H16/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=UOYPNWSDSPYOSN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "phenanthro[3,4-c]phenanthrene" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:187-83-7 "CAS Registry Number" xref: NIST Chemistry WebBook:187-83-7 "CAS Registry Number" is_a: CHEBI:35302 ! helicene [Term] id: CHEBI:33151 name: hexaphene def: "An ortho-fused polycyclic arene that has formula C26H16." [] synonym: "c1ccc2cc3cc4c(ccc5cc6ccccc6cc45)cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "hexaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PKIFBGYEEVFWTJ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:2282895 "Beilstein Registry Number" xref: ChemIDplus:222-78-6 "CAS Registry Number" xref: NIST Chemistry WebBook:222-78-6 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33152 name: hexacene def: "A member of the hexacenes that has formula C26H16." [] synonym: "c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "hexacene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSQIGGCOCHABAP-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2217581 "Beilstein Registry Number" xref: ChemIDplus:258-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:258-31-1 "CAS Registry Number" is_a: CHEBI:35297 ! acene is_a: CHEBI:51272 ! hexacenes [Term] id: CHEBI:33153 name: heptahelicene def: "A helicene that has formula C30H18." [] synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccccc6c5c4c3c21" RELATED SMILES [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "dinaphtho[2,1-c:1',2'-g]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "heptahelicene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZADYHNRFHQXTOH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:1889441 "Beilstein Registry Number" xref: NIST Chemistry WebBook:16914-68-4 "CAS Registry Number" is_a: CHEBI:35302 ! helicene [Term] id: CHEBI:33154 name: trinaphthylene def: "An ortho-fused polycyclic arene that has formula C30H18." [] synonym: "c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31" RELATED SMILES [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGXOVVAJURGPLL-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "trinaphthylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2059933 "Beilstein Registry Number" xref: NIST Chemistry WebBook:196-62-3 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33155 name: heptaphene def: "An ortho-fused polycyclic arene that has formula C30H18." [] synonym: "c1ccc2cc3cc4c(ccc5cc6cc7ccccc7cc6cc45)cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "heptaphene" EXACT [ChEBI:] synonym: "InChI=1/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACJRMEVDTSKFDP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2295588 "Beilstein Registry Number" xref: ChemIDplus:222-75-3 "CAS Registry Number" xref: NIST Chemistry WebBook:222-75-3 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33156 name: heptacene def: "A member of the heptacenes that has formula C30H18." [] synonym: "c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "heptacene" EXACT [ChEBI:] synonym: "InChI=1/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDEZIUOWTXJEJK-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:2295681 "Beilstein Registry Number" is_a: CHEBI:35297 ! acene is_a: CHEBI:51273 ! heptacenes [Term] id: CHEBI:33157 name: hexaphenylene def: "An ortho-fused polycyclic arene that has formula C36H24." [] synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:] synonym: "C36H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H24/c1-2-14-26-25(13-1)27-15-3-4-17-29(27)31-19-7-8-21-33(31)35-23-11-12-24-36(35)34-22-10-9-20-32(34)30-18-6-5-16-28(26)30/h1-24H/b27-25-,28-26-,31-29-,32-30-,35-33-,36-34-" RELATED InChI [ChEBI:] synonym: "InChIKey=OANQELUUJGCUOQ-GJGIIVRWBU" RELATED InChIKey [ChEBI:] xref: Beilstein:2063796 "Beilstein Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:331573 name: 3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine alt_id: CHEBI:41692 is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:48437 ! cyclopentapyrimidine [Term] id: CHEBI:33158 name: octahelicene def: "A helicene that has formula C34H20." [] synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3c21" RELATED SMILES [ChEBI:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H20/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJOJDDYVYWHRJW-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "naphtho[2,1-c]phenanthro[4,3-g]phenanthrene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1893211 "Beilstein Registry Number" xref: NIST Chemistry WebBook:20495-12-9 "CAS Registry Number" is_a: CHEBI:35302 ! helicene [Term] id: CHEBI:33159 name: pyranthrene def: "An ortho- and peri-fused polycyclic arene that has formula C30H16." [] synonym: "c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c45" RELATED SMILES [ChEBI:] synonym: "C30H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=LNKHTYQPVMAJSF-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "pyranthrene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1915988 "Beilstein Registry Number" xref: ChemIDplus:191-13-9 "CAS Registry Number" xref: NIST Chemistry WebBook:191-13-9 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:33160 name: octaphene def: "An ortho-fused polycyclic arene that has formula C34H20." [] synonym: "c1ccc2cc3cc4cc5c(ccc6cc7cc8ccccc8cc7cc56)cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTFQBTLMPISHTA-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "octaphene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33161 name: cis-obtusilate def: "A long-chain fatty acid anion that has formula C10H17O2." [] synonym: "(4Z)-dec-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/p-1/b7-6-/fC10H17O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZKQTCECFWKBN-BTOXBODODH" RELATED InChIKey [ChEBI:] is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32380 ! cis-obtusilic acid [Term] id: CHEBI:33162 name: obtusiloyl group synonym: "(4Z)-dec-4-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:32380 ! cis-obtusilic acid [Term] id: CHEBI:33163 name: caproleate def: "A long-chain fatty acid anion that has formula C10H17O2." [] synonym: "[O-]C(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "C10H17O2" RELATED FORMULA [ChEBI:] synonym: "dec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1/fC10H17O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHAVLLBUVKBTBG-IPHUQLTOCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:32381 ! caproleic acid [Term] id: CHEBI:33165 name: octacene def: "A member of the octacenes that has formula C34H20." [] synonym: "c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H20/c1-2-6-22-10-26-14-30-18-34-20-32-16-28-12-24-8-4-3-7-23(24)11-27(28)15-31(32)19-33(34)17-29(30)13-25(26)9-21(22)5-1/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PFTXKXWAXWAZBP-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "octacene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35297 ! acene is_a: CHEBI:51274 ! octacenes [Term] id: CHEBI:33167 name: sodium iodide def: "A metal iodide salt with a Na(+) counterion." [] synonym: "[Na+].[I-]" RELATED SMILES [ChEBI:] synonym: "INa" RELATED FORMULA [ChEBI:] synonym: "InChI=1/HI.Na/h1H;/q;+1/p-1/fI.Na/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FVAUCKIRQBBSSJ-OJCLKTPSCN" RELATED InChIKey [ChEBI:] synonym: "NaI" RELATED [IUPAC:] synonym: "sodium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium monoiodide" RELATED [ChemIDplus:] xref: Beilstein:13715 "Gmelin Registry Number" xref: ChemIDplus:7681-82-5 "CAS Registry Number" is_a: CHEBI:24858 ! iodide salt is_a: CHEBI:38702 ! inorganic sodium salt [Term] id: CHEBI:33168 name: nonahelicene def: "A helicene that has formula C38H22." [] synonym: "[9]helicene" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccc8ccccc8c7c6c5c4c3c21" RELATED SMILES [ChEBI:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "diphenanthro[3,4-c:4'3'-g]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C38H22/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKCSSGNXXHZCJW-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "nonahelicene" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:20495-14-1 "CAS Registry Number" is_a: CHEBI:35302 ! helicene [Term] id: CHEBI:33169 name: nonaphene def: "An ortho-fused polycyclic arene that has formula C38H22." [] synonym: "c1ccc2cc3cc4cc5c(ccc6cc7cc8cc9ccccc9cc8cc7cc56)cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H22/c1-3-7-25-13-31-19-35-21-37-27(15-33(35)17-29(31)11-23(25)5-1)9-10-28-16-34-18-30-12-24-6-2-4-8-26(24)14-32(30)20-36(34)22-38(28)37/h1-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJONNIVGBHMQI-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "nonaphene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:331697 name: atomoxetine hydrochloride def: "The hydrochloride salt of atomoxetine." [] synonym: "(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride" RELATED [ChemIDplus:] synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-Tomoxetine hydrochloride" RELATED [ChemIDplus:] synonym: "(R)-Tomoxetine hydrochloride" RELATED [ChemIDplus:] synonym: "atomoxetine" RELATED INN [ChEBI:] synonym: "Atomoxetine HCl" RELATED [ChemIDplus:] synonym: "C17H22ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUCXVPAZUDVVBT-UNTBIKODBW" RELATED InChIKey [ChEBI:] synonym: "tomoxetine" RELATED INN [DrugBank:] synonym: "Tomoxetine hydrochloride" RELATED [KEGG DRUG:] xref: Beilstein:5318974 "Beilstein Registry Number" xref: ChemIDplus:82248-59-7 "CAS Registry Number" xref: DrugBank:82248-59-7 "CAS Registry Number" xref: DrugBank:DB00289 "DrugBank" xref: KEGG DRUG:82248-59-7 "CAS Registry Number" xref: KEGG DRUG:D02574 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:127342 ! atomoxetine relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor [Term] id: CHEBI:33170 name: nonacene def: "A member of the nonacenes that has formula C38H22." [] synonym: "c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIFXPOUSHBMMEG-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "nonacene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35297 ! acene is_a: CHEBI:51275 ! nonacenes [Term] id: CHEBI:33171 name: tetranaphthylene def: "An ortho-fused polycyclic arene that has formula C40H24." [] synonym: "c1ccc2cc-3c(cc2c1)-c1cc2ccccc2cc1-c1cc2ccccc2cc1-c1cc2ccccc2cc-31" RELATED SMILES [ChEBI:] synonym: "C40H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H/b35-33-,36-34-,39-37-,40-38-" RELATED InChI [ChEBI:] synonym: "InChIKey=FXHSCLHPAXBJGN-VRPJMXLBBX" RELATED InChIKey [ChEBI:] synonym: "tetranaphthylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2548315 "Beilstein Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33172 name: octaphenylene def: "An ortho-fused polycyclic arene that has formula C48H32." [] synonym: "c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21" RELATED SMILES [ChEBI:] synonym: "C48H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H32/c1-2-18-34-33(17-1)35-19-3-4-21-37(35)39-23-7-8-25-41(39)43-27-11-12-29-45(43)47-31-15-16-32-48(47)46-30-14-13-28-44(46)42-26-10-9-24-40(42)38-22-6-5-20-36(34)38/h1-32H/b35-33-,36-34-,39-37-,40-38-,43-41-,44-42-,47-45-,48-46-" RELATED InChI [ChEBI:] synonym: "InChIKey=NOAKQZUXUXSOTC-QYONKELQBR" RELATED InChIKey [ChEBI:] synonym: "octaphenylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2550013 "Beilstein Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:33173 name: benzimidazolide def: "An organic nitrogen anion that has formula C7H5N2." [] synonym: "benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "bim" RELATED [IUPAC:] synonym: "bzim" RELATED [IUPAC:] synonym: "c1ccc2[n-]cnc2c1" RELATED SMILES [ChEBI:] synonym: "C7H5N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLTWGRFNJPLFDA-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:3904522 "Beilstein Registry Number" xref: Gmelin:326519 "Gmelin Registry Number" is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:41275 ! 1H-benzimidazole [Term] id: CHEBI:33174 name: tetrafluoromagnesate(2-) def: "A magnesium halide that has formula F4Mg." [] synonym: "[MgF4](2-)" RELATED [ChEBI:] synonym: "F4Mg" RELATED FORMULA [ChEBI:] synonym: "F[Mg--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Mg/h4*1H;/q;;;;+2/p-4/f4F.Mg/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XVYWAXYEHHUKQW-AZMWRFCYCR" RELATED InChIKey [ChEBI:] synonym: "MgF4(2-)" RELATED [ChEBI:] synonym: "tetrafluoridomagnesate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRAFLUOROMAGNESATE(2-)" EXACT [PDBeChem:] xref: Gmelin:323671 "Gmelin Registry Number" xref: PDBeChem:MF4 "PDBeChem" is_a: CHEBI:51234 ! magnesium halide is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:33176 name: octogen def: "A tetrazocane that has formula C4H8N8O8." [] synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazocane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5,7-tetranitro-1,3,5,7-tetrazocane" RELATED [IUPAC:] synonym: "[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H8N8O8" RELATED FORMULA [ChEBI:] synonym: "cyclotetramethylene tetranitramine" RELATED [NIST Chemistry WebBook:] synonym: "HMX" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UZGLIIJVICEWHF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine" RELATED [NIST Chemistry WebBook:] synonym: "octogen" EXACT [ChemIDplus:] synonym: "tetramethylenetetranitramine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:361386 "Beilstein Registry Number" xref: ChemIDplus:2691-41-0 "CAS Registry Number" xref: NIST Chemistry WebBook:2691-41-0 "CAS Registry Number" is_a: CHEBI:38780 ! N-nitro compound is_a: CHEBI:38788 ! tetrazocane [Term] id: CHEBI:33178 name: 1H-isoindole def: "An isoindole that has formula C8H7N." [] synonym: "1H-isoindole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1N=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LFHLEABTNIQIQO-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:636123 "Beilstein Registry Number" xref: Gmelin:774198 "Gmelin Registry Number" is_a: CHEBI:35582 ! isoindole relationship: is_tautomer_of CHEBI:33179 ! 2H-isoindole [Term] id: CHEBI:33179 name: 2H-isoindole def: "An isoindole that has formula C8H7N." [] synonym: "2H-isoindole" EXACT [ChEBI:] synonym: "c1ccc2c[nH]cc2c1" RELATED SMILES [ChEBI:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHMICKWLTGFITH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1280861 "Beilstein Registry Number" xref: ChemIDplus:270-68-8 "CAS Registry Number" xref: Gmelin:720191 "Gmelin Registry Number" is_a: CHEBI:35582 ! isoindole is_a: CHEBI:38180 ! polycyclic heteroarene relationship: is_tautomer_of CHEBI:33178 ! 1H-isoindole [Term] id: CHEBI:33184 name: long-chain acyl-CoA alt_id: CHEBI:13649 alt_id: CHEBI:14530 alt_id: CHEBI:25073 alt_id: CHEBI:6523 synonym: "C23H38N7O17P3S(CH2)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Long-chain acyl-CoA" EXACT [KEGG COMPOUND:] synonym: "long-chain acyl-CoAs" RELATED [ChEBI:] xref: KEGG COMPOUND:C02843 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:33186 name: malononitrile def: "A nitrile that has formula C3H2N2." [] synonym: "C3H2N2" RELATED FORMULA [ChEBI:] synonym: "dicyanmethane" RELATED [ChemIDplus:] synonym: "dicyanomethane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H2N2/c4-2-1-3-5/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CUONGYYJJVDODC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "malononitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Malonsaeuredinitril" RELATED [ChEBI:] synonym: "N#CCC#N" RELATED SMILES [ChEBI:] synonym: "propanedinitrile" RELATED [NIST Chemistry WebBook:] xref: Beilstein:773697 "Beilstein Registry Number" xref: ChemIDplus:109-77-3 "CAS Registry Number" xref: Gmelin:1303 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-77-3 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile relationship: has_functional_parent CHEBI:30794 ! malonic acid [Term] id: CHEBI:33187 name: oxomalononitrile def: "An alpha-ketonitrile that has formula C3N2O." [] synonym: "C3N2O" RELATED FORMULA [ChEBI:] synonym: "carbonyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3N2O/c4-1-3(6)2-5" RELATED InChI [ChEBI:] synonym: "InChIKey=JSGHQDAEHDRLOI-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "mesoxalonitrile" RELATED [ChemIDplus:] synonym: "NC-CO-CN" RELATED [IUPAC:] synonym: "O=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "oxomalononitrile" EXACT [IUPAC:] synonym: "oxopropanedinitrile" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1699394 "Beilstein Registry Number" xref: ChemIDplus:1115-12-4 "CAS Registry Number" xref: Gmelin:217598 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1115-12-4 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:51852 ! alpha-ketonitrile relationship: has_functional_parent CHEBI:33186 ! malononitrile [Term] id: CHEBI:33188 name: iminomalononitrile def: "A ketimine that has formula C3HN3." [] synonym: "[H]N=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C3HN3" RELATED FORMULA [ChEBI:] synonym: "carbonimidoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "iminomalononitrile" EXACT [IUPAC:] synonym: "InChI=1/C3HN3/c4-1-3(6)2-5/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YKUHPXMDZYYZBQ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "NC-C(=NH)-CN" RELATED [IUPAC:] xref: Beilstein:2425166 "Beilstein Registry Number" is_a: CHEBI:33272 ! ketimine relationship: has_functional_parent CHEBI:33186 ! malononitrile [Term] id: CHEBI:33189 name: hydrazonomalononitrile def: "A hydrazone that has formula C3H2N4." [] synonym: "C3H2N4" RELATED FORMULA [ChEBI:] synonym: "carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H2N4/c4-1-3(2-5)7-6/h6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NYVGCXQGEYONIC-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "NC-C(=NNH2)-CN" RELATED [IUPAC:] synonym: "NN=C(C#N)C#N" RELATED SMILES [ChEBI:] xref: Beilstein:1903731 "Beilstein Registry Number" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38532 ! hydrazone relationship: has_functional_parent CHEBI:33187 ! oxomalononitrile [Term] id: CHEBI:33190 name: 3-oxopropanoate alt_id: CHEBI:11877 alt_id: CHEBI:14564 alt_id: CHEBI:20180 def: "A 3-oxo monocarboxylic acid anion that has formula C3H3O3." [] synonym: "3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H3O3" RELATED FORMULA [UM-BBD:] synonym: "formylacetate" RELATED [ChEBI:] synonym: "InChI=1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1/fC3H3O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKURXIZZOAYBC-MAWCHIHOCC" RELATED InChIKey [ChEBI:] synonym: "malonic semialdehyde" RELATED [UM-BBD:] xref: ChEBI:C00222 "KEGG COMPOUND" xref: ChEBI:c0287 "UM-BBD compID" xref: Gmelin:1997238 "Gmelin Registry Number" is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:17960 ! 3-oxopropanoic acid [Term] id: CHEBI:33191 name: potassium cyanide def: "A cyanide salt that has formula CKN." [] synonym: "[K]C#N" RELATED SMILES [ChEBI:] synonym: "CKN" RELATED FORMULA [ChEBI:] synonym: "cyanide of potassium" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CN.K/c1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=YUZRZFQHUCKACF-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Kaliumcyanid" RELATED [ChEBI:] synonym: "Kaliumzyanid" RELATED [ChEBI:] synonym: "KCN" RELATED [IUPAC:] synonym: "potassium cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Zyankali" RELATED [ChEBI:] xref: Beilstein:3593645 "Beilstein Registry Number" xref: ChemIDplus:151-50-8 "CAS Registry Number" xref: ChemIDplus:4652394 "Beilstein Registry Number" xref: Gmelin:647425 "Gmelin Registry Number" xref: NIST Chemistry WebBook:151-50-8 "CAS Registry Number" is_a: CHEBI:36572 ! cyanide salt [Term] id: CHEBI:33192 name: sodium cyanide def: "A cyanide salt that has formula CNNa." [] synonym: "[Na]C#N" RELATED SMILES [ChEBI:] synonym: "CNNa" RELATED FORMULA [ChEBI:] synonym: "cyanide of sodium" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CN.Na/c1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=RTVFYQXEHKQMKO-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "NaCN" RELATED [IUPAC:] synonym: "Natriumcyanid" RELATED [ChEBI:] synonym: "Natriumzyanid" RELATED [ChEBI:] synonym: "sodium cyanide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:143-33-9 "CAS Registry Number" xref: ChemIDplus:3587243 "Beilstein Registry Number" xref: Gmelin:1041163 "Gmelin Registry Number" xref: NIST Chemistry WebBook:143-33-9 "CAS Registry Number" is_a: CHEBI:36572 ! cyanide salt [Term] id: CHEBI:33193 name: 1H-tetrazole def: "A tetrazole that has formula CH2N4." [] synonym: "1H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJUGUADJHNHALS-QEZKKOIZCA" RELATED InChIKey [ChEBI:] synonym: "tetraazacyclopentadiene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:105799 "Beilstein Registry Number" xref: ChemIDplus:288-94-8 "CAS Registry Number" xref: Gmelin:1790 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-94-8 "CAS Registry Number" is_a: CHEBI:35598 ! tetrazole relationship: is_tautomer_of CHEBI:33194 ! 2H-tetrazole relationship: is_tautomer_of CHEBI:35599 ! 5H-tetrazole [Term] id: CHEBI:33194 name: 2H-tetrazole def: "A tetrazole that has formula CH2N4." [] synonym: "2H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1nn[nH]n1" RELATED SMILES [ChEBI:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJUGUADJHNHALS-JLSKMEETCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:506742 "Beilstein Registry Number" xref: Gmelin:1996628 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100043-29-6 "CAS Registry Number" is_a: CHEBI:35598 ! tetrazole relationship: is_tautomer_of CHEBI:33193 ! 1H-tetrazole relationship: is_tautomer_of CHEBI:35599 ! 5H-tetrazole [Term] id: CHEBI:33195 name: C70 fullerene def: "A fullerene that has formula C70." [] synonym: "(C70-D5h(6))[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:] synonym: "[70-D5h]fullerene" RELATED [IUPAC:] synonym: "c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%10c%11c2c2c%11c7c3c3c%11c7c(c%102)c2c6c1c1c5c9c5c6c4c8c3c6c7c2c15" RELATED SMILES [ChEBI:] synonym: "C70" RELATED FORMULA [ChEBI:] synonym: "C70 fullerene" EXACT [ChemIDplus:] synonym: "fullerene 70" RELATED [ChemIDplus:] synonym: "fullerene C70" RELATED [ChemIDplus:] synonym: "InChI=1/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64" RELATED InChI [ChEBI:] synonym: "InChIKey=ATLMFJTZZPOKLC-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "rugbyballene" RELATED [ChEBI:] xref: Beilstein:6843004 "Beilstein Registry Number" xref: ChemIDplus:115383-22-7 "CAS Registry Number" xref: NIST Chemistry WebBook:115383-22-7 "CAS Registry Number" is_a: CHEBI:33416 ! fullerene [Term] id: CHEBI:33196 name: (3R)-3-hydroxy-L-aspartate(2-) alt_id: CHEBI:12818 alt_id: CHEBI:12819 alt_id: CHEBI:21283 def: "A 3-hydroxy-L-aspartate(2-) that has formula C4H5NO5." [] synonym: "(2S,3R)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "erythro-3-hydroxy-L-aspartate" RELATED [UniProt:] synonym: "erythro-3-Hydroxy-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "erythro-3-hydroxy-Ls-aspartate" RELATED [IUBMB:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1/fC4H5NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-MDWSTSSYDI" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03961 "KEGG COMPOUND" is_a: CHEBI:48424 ! 3-hydroxy-L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:17576 ! (3R)-3-hydroxy-L-aspartic acid [Term] id: CHEBI:33197 name: (R)-10-hydroxystearic acid alt_id: CHEBI:18644 alt_id: CHEBI:304 def: "A hydroxy monocarboxylic acid that has formula C18H36O3." [] synonym: "(10R)-10-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-10-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZZVPKITDJCPV-JEBMTRRRDO" RELATED InChIKey [ChEBI:] xref: Beilstein:6720081 "Beilstein Registry Number" xref: KEGG COMPOUND:638-26-6 "CAS Registry Number" xref: KEGG COMPOUND:C03195 "KEGG COMPOUND" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:28842 ! stearic acid relationship: is_conjugate_acid_of CHEBI:15683 ! (R)-10-hydroxystearate [Term] id: CHEBI:33198 name: D-gluconic acid alt_id: CHEBI:20986 alt_id: CHEBI:4157 alt_id: CHEBI:42715 alt_id: CHEBI:595485 def: "A gluconic acid that has formula C6H12O7." [] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-gluco-Hexonic acid" RELATED [KEGG COMPOUND:] synonym: "D-Gluconic acid" EXACT [KEGG COMPOUND:] synonym: "D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gluconsaeure" RELATED [ChEBI:] synonym: "D-Glukonsaeure" RELATED [ChEBI:] synonym: "Dextronic acid" RELATED [ChemIDplus:] synonym: "Gluconic acid" RELATED [ChemIDplus:] synonym: "GLUCONIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-IBOZAKBIDF" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1726055 "Beilstein Registry Number" xref: ChemIDplus:526-95-4 "CAS Registry Number" xref: Gmelin:83545 "Gmelin Registry Number" xref: KEGG COMPOUND:526-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C00257 "KEGG COMPOUND" xref: PDBeChem:GCO "PDBeChem" is_a: CHEBI:24266 ! gluconic acid relationship: is_conjugate_acid_of CHEBI:18391 ! D-gluconate [Term] id: CHEBI:33199 name: propynoic acid alt_id: CHEBI:26303 alt_id: CHEBI:8503 def: "A monocarboxylic acid that has formula C3H2O2." [] synonym: "2-propynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Acetylenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C3H2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "carboxyacetylene" RELATED [NIST Chemistry WebBook:] synonym: "HC#CCOOH" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=UORVCLMRJXCDCP-JLSKMEETCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "prop-2-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "propargylic acid" RELATED [NIST Chemistry WebBook:] synonym: "propinic acid" RELATED [ChEBI:] synonym: "Propinsaeure" RELATED [ChEBI:] synonym: "Propiolic acid" RELATED [KEGG COMPOUND:] synonym: "Propiolsaeure" RELATED [ChEBI:] xref: Beilstein:878176 "Beilstein Registry Number" xref: ChemIDplus:471-25-0 "CAS Registry Number" xref: Gmelin:81893 "Gmelin Registry Number" xref: KEGG COMPOUND:471-25-0 "CAS Registry Number" xref: KEGG COMPOUND:C00804 "KEGG COMPOUND" xref: NIST Chemistry WebBook:471-25-0 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:15364 ! propynoate [Term] id: CHEBI:33202 name: 2-thiobarbituric acid def: "A barbiturate that has formula C4H4N2O2S." [] synonym: "2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC:] synonym: "C4H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [ChemIDplus:] synonym: "InChI=1/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RVBUGGBMJDPOST-JYEHRPOACZ" RELATED InChIKey [ChEBI:] synonym: "O=C1CC(=O)NC(=S)N1" RELATED SMILES [ChEBI:] synonym: "thiobarbituric acid" RELATED [ChemIDplus:] xref: Beilstein:120663 "Beilstein Registry Number" xref: ChemIDplus:504-17-6 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:101333 "Gmelin Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:33203 name: (Z)-24-ethylidenelophenol alt_id: CHEBI:11081 alt_id: CHEBI:1304 def: "A 3beta-hydroxy steroid that has formula C30H50O." [] synonym: "(24Z)-4alpha-methyl-5alpha-stigmasta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5alpha)-4-methylstigmasta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C\\C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPZCCMIISIBREI-JXMPMKKEBW" RELATED InChIKey [ChEBI:] xref: Beilstein:3222151 "Beilstein Registry Number" xref: ChemIDplus:11040-28-1 "CAS Registry Number" xref: LIPID MAPS:LMST01040144 "LIPID MAPS instance" is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_parent_hydride CHEBI:26773 ! stigmastane [Term] id: CHEBI:33204 name: ethylmercury(1+) def: "An alkylmercury compound that has formula C2H5Hg." [] synonym: "[HgEt](+)" RELATED [IUPAC:] synonym: "C2H5Hg" RELATED FORMULA [ChEBI:] synonym: "CC[Hg+]" RELATED SMILES [ChEBI:] synonym: "ETHYL MERCURY ION" RELATED [PDBeChem:] synonym: "ethylmercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJOUBOKSWBMNGQ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:3903035 "Beilstein Registry Number" xref: Gmelin:323460 "Gmelin Registry Number" xref: PDBeChem:EMC "PDBeChem" is_a: CHEBI:33255 ! alkylmercury compound [Term] id: CHEBI:33206 name: p-chloromercuribenzenesulfonic acid def: "An arylmercury compound that has formula C6H5ClHgO3S." [] synonym: "4-chloromercuribenzenesulfonate" RELATED [ChemIDplus:] synonym: "4-chloromercuribenzenesulfonic acid" RELATED [ChEBI:] synonym: "C6H5ClHgO3S" RELATED FORMULA [ChEBI:] synonym: "chloro(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1/fC6H5O3S.Cl.Hg/h7H;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEBDPRHFAWOND-JFZTWPILCB" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "PCMBS" RELATED [ChemIDplus:] xref: ChemIDplus:554-77-8 "CAS Registry Number" is_a: CHEBI:22648 ! arylmercury compound is_a: CHEBI:33555 ! arenesulfonic acid relationship: is_conjugate_acid_of CHEBI:33207 ! p-chloromercuribenzenesulfonate [Term] id: CHEBI:33207 name: p-chloromercuribenzenesulfonate def: "An arylmercury compound that has formula C6H4ClHgO3S." [] synonym: "4-chloromercuribenzenesulfonate" RELATED [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "C6H4ClHgO3S" RELATED FORMULA [ChEBI:] synonym: "chloro(4-sulfonatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-2/fC6H4O3S.Cl.Hg/h;1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XXEBDPRHFAWOND-LAIXEBNWCX" RELATED InChIKey [ChEBI:] xref: Gmelin:4025 "Gmelin Registry Number" is_a: CHEBI:22648 ! arylmercury compound is_a: CHEBI:22713 ! arenesulfonate relationship: is_conjugate_base_of CHEBI:33206 ! p-chloromercuribenzenesulfonic acid [Term] id: CHEBI:33210 name: dimercury diacetate def: "A mercury coordination entity that has formula C4H6Hg2O4." [] synonym: "bis(acetyloxy)dimercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6Hg2O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg][Hg]OC(C)=O" RELATED SMILES [ChEBI:] synonym: "dimercury di(acetate)" RELATED [ChemIDplus:] synonym: "dimercury diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C2H4O2.2Hg/c2*1-2(3)4;;/h2*1H3,(H,3,4);;/q;;2*+1/p-2/f2C2H3O2.2Hg/q2*-1;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=LTLCGIKWGSDBMN-MRVUTSGFCL" RELATED InChIKey [ChEBI:] synonym: "mercurous acetate" RELATED [ChemIDplus:] xref: ChemIDplus:631-60-7 "CAS Registry Number" xref: Gmelin:119956 "Gmelin Registry Number" xref: Gmelin:218182 "Gmelin Registry Number" xref: NIST Chemistry WebBook:631-60-7 "CAS Registry Number" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:33211 name: mercury diacetate def: "A mercury coordination entity that has formula C4H6HgO4." [] synonym: "bis(acetyloxy)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6HgO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg]OC(C)=O" RELATED SMILES [ChEBI:] synonym: "diacetoxymercury" RELATED [ChemIDplus:] synonym: "InChI=1/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Hg/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BRMYZIKAHFEUFJ-UXFOQSIRCH" RELATED InChIKey [ChEBI:] synonym: "mercuric acetate" RELATED [ChemIDplus:] synonym: "mercuric diacetate" RELATED [ChemIDplus:] synonym: "mercury di(acetate)" RELATED [ChemIDplus:] synonym: "mercury diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) acetate" RELATED [ChemIDplus:] synonym: "mercury(II) acetate" RELATED [ChemIDplus:] xref: Beilstein:1099660 "Beilstein Registry Number" xref: ChemIDplus:1600-27-7 "CAS Registry Number" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:33214 name: ethylmercurithiosalicylic acid alt_id: CHEBI:468920 def: "An alkylmercury compound that has formula C9H10HgO2S." [] synonym: "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" RELATED [PDBeChem:] synonym: "2-(ethylmercuriothio)benzoic acid" RELATED [ChemIDplus:] synonym: "[(2-carboxyphenyl)sulfanyl](ethyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "[(o-carboxyphenyl)thio]ethylmercury" RELATED [ChEBI:] synonym: "C9H10HgO2S" RELATED FORMULA [ChEBI:] synonym: "CC[Hg]Sc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1/fC7H5O2S.C2H5.Hg/h10h,8H;;/q-1;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HXQVQGWHFRNKMS-CFUIBCODCX" RELATED InChIKey [ChEBI:] xref: Beilstein:4139322 "Beilstein Registry Number" xref: ChemIDplus:148-61-8 "CAS Registry Number" xref: PDBeChem:EMT "PDBeChem" is_a: CHEBI:33255 ! alkylmercury compound relationship: is_conjugate_acid_of CHEBI:33215 ! ethylmercurithiosalicylate [Term] id: CHEBI:33215 name: ethylmercurithiosalicylate def: "An alkylmercury compound that has formula C9H9HgO2S." [] synonym: "[(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9HgO2S" RELATED FORMULA [ChEBI:] synonym: "CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2/fC7H4O2S.C2H5.Hg/h10h;;/q-2;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HXQVQGWHFRNKMS-QVYMJUNUCJ" RELATED InChIKey [ChEBI:] xref: Gmelin:1675626 "Gmelin Registry Number" is_a: CHEBI:33255 ! alkylmercury compound relationship: is_conjugate_base_of CHEBI:33214 ! ethylmercurithiosalicylic acid [Term] id: CHEBI:33216 name: bisphenol A alt_id: CHEBI:22900 alt_id: CHEBI:255592 alt_id: CHEBI:31295 alt_id: CHEBI:47094 def: "A bisphenol that has formula C15H16O2." [] synonym: "2,2-Bis(4-Hydroxyphenyl)propane" RELATED [KEGG COMPOUND:] synonym: "2,2-Bis(p-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "2,2-Di(4-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "2,2-Di(4-phenylol)propane" RELATED [ChemIDplus:] synonym: "4,4'-(1-Methylethylidene)bisphenol" RELATED [ChemIDplus:] synonym: "4,4'-(propane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Bisphenol A" RELATED [ChemIDplus:] synonym: "4,4'-Isopropylidenediphenol" RELATED [ChemIDplus:] synonym: "Bisphenol A" EXACT [KEGG COMPOUND:] synonym: "C15H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IISBACLAFKSPIT-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: ChEBI:c0764 "UM-BBD compID" xref: ChemIDplus:80-05-7 "CAS Registry Number" xref: KEGG COMPOUND:80-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C13624 "KEGG COMPOUND" xref: NIST Chemistry WebBook:80-05-7 "CAS Registry Number" is_a: CHEBI:22901 ! bisphenol [Term] id: CHEBI:33217 name: 3,3',5,5'-tetrabromobisphenol A alt_id: CHEBI:19864 alt_id: CHEBI:32196 alt_id: CHEBI:412031 def: "A bromobisphenol that has formula C15H12Br4O2." [] synonym: "2,2',6,6'-Tetrabromobisphenol A" RELATED [ChemIDplus:] synonym: "2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "3,3',5,5'-Tetrabromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)" RELATED [ChemIDplus:] synonym: "4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-(propane-2,2-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Isopropylidenebis(2,6-dibromophenol)" RELATED [ChemIDplus:] synonym: "C15H12Br4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEORPZCZECFIRK-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Tetrabromobisphenol A" RELATED [KEGG COMPOUND:] xref: ChEBI:c0763 "UM-BBD compID" xref: ChemIDplus:79-94-7 "CAS Registry Number" xref: KEGG COMPOUND:79-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C13620 "KEGG COMPOUND" is_a: CHEBI:22931 ! bromobisphenol [Term] id: CHEBI:33218 name: 3,3',5-tribromobisphenol A alt_id: CHEBI:19865 alt_id: CHEBI:32257 alt_id: CHEBI:412030 def: "A bromobisphenol that has formula C15H13Br3O2." [] synonym: "2,6-Dibromo-4-(1-(3-bromo-4-hydroxyphenyl)-1-methylethyl)phenol" RELATED [ChemIDplus:] synonym: "2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',5-Tribromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "C15H13Br3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WYBOEVJIVYIEJL-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Tribromobisphenol A" RELATED [KEGG COMPOUND:] xref: ChEBI:c0768 "UM-BBD compID" xref: ChemIDplus:6386-73-8 "CAS Registry Number" xref: KEGG COMPOUND:6386-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C13621 "KEGG COMPOUND" is_a: CHEBI:22931 ! bromobisphenol [Term] id: CHEBI:33219 name: 3,3'-dibromobisphenol A alt_id: CHEBI:19866 alt_id: CHEBI:31478 def: "A dibromobisphenol that has formula C15H14Br2O2." [] synonym: "2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-1-methylethyl]phenol" RELATED [UM-BBD:] synonym: "3,3'-Dibromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "4,4'-(propane-2,2-diyl)bis(2-bromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14Br2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "Dibromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CKNCVRMXCLUOJI-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:23685 ! dibromobisphenol [Term] id: CHEBI:33220 name: 3-monobromobisphenol A alt_id: CHEBI:20143 alt_id: CHEBI:31863 def: "A bromobisphenol that has formula C15H15BrO2." [] synonym: "2-bromo-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol" RELATED [UM-BBD:] synonym: "2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Monobromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "5-Monobromobisphenol A" RELATED [UM-BBD:] synonym: "C15H15BrO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VENULINRALIKKV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Monobromobisphenol A" RELATED [KEGG COMPOUND:] xref: ChEBI:c0770 "UM-BBD compID" xref: KEGG COMPOUND:6073-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C13623 "KEGG COMPOUND" is_a: CHEBI:22931 ! bromobisphenol [Term] id: CHEBI:33221 name: corrin def: "A member of the corrins that has formula C19H22N4." [] synonym: "C19H22N4" RELATED FORMULA [ChEBI:] synonym: "C1C\\C2=C\\C3=N\\C(CC3)=C/C3=N/C(CC3)=C\\C3=NC(CC3)C1N2" RELATED SMILES [ChEBI:] synonym: "corrin" EXACT IUPAC_NAME [IUPAC:] synonym: "corrina" RELATED [IUPAC:] synonym: "corrine" RELATED [IUPAC:] synonym: "Crn" RELATED [CBN:] synonym: "InChI=1/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2/b12-9-,15-11-,16-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=WUPRCGRRQUZFAB-DEGKJRJSBL" RELATED InChIKey [ChEBI:] synonym: "Korrin" RELATED [ChEBI:] xref: Beilstein:576248 "Beilstein Registry Number" xref: ChemIDplus:262-76-0 "CAS Registry Number" is_a: CHEBI:23392 ! corrins is_a: CHEBI:35794 ! tetrapyrrole fundamental parent [Term] id: CHEBI:33222 name: corrole def: "A member of the corroles that has formula C19H14N4." [] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1" RELATED SMILES [ChEBI:] synonym: "corrole" EXACT [CBN:] synonym: "InChI=1/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,19-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=LYNARWYQOUZXDY-MXCYJBDUBQ" RELATED InChIKey [ChEBI:] synonym: "octadehydrocorrin" RELATED [CBN:] xref: Beilstein:1150134 "Beilstein Registry Number" is_a: CHEBI:23393 ! corroles is_a: CHEBI:35794 ! tetrapyrrole fundamental parent [Term] id: CHEBI:33224 name: chromane def: "A member of the chromanes that has formula C9H10O." [] synonym: "3,4-dihydro-2H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydro-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1COc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "Chroman" RELATED [NIST Chemistry WebBook:] synonym: "chromane" EXACT [IUPAC:] synonym: "InChI=1/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZWXIQHBIQLMPN-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:116150 "Beilstein Registry Number" xref: Gmelin:122981 "Gmelin Registry Number" xref: NIST Chemistry WebBook:493-08-3 "CAS Registry Number" is_a: CHEBI:23230 ! chromanes [Term] id: CHEBI:33225 name: isochromane def: "A member of the isochromanes that has formula C9H10O." [] synonym: "3,4-dihydro-1H-2-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydro-1H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1Cc2ccccc2CO1" RELATED SMILES [ChEBI:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HEBMCVBCEDMUOF-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Isochroman" RELATED [NIST Chemistry WebBook:] synonym: "isochromane" EXACT [ChemIDplus:] xref: Beilstein:116154 "Beilstein Registry Number" xref: ChemIDplus:493-05-0 "CAS Registry Number" xref: NIST Chemistry WebBook:493-05-0 "CAS Registry Number" is_a: CHEBI:38762 ! isochromanes [Term] id: CHEBI:33226 name: (Z)-cinnamyl alcohol alt_id: CHEBI:295530 def: "A cinnamyl alcohol that has formula C9H10O." [] synonym: "(2Z)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-phenyl-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=OOCCDEMITAIZTP-DAXSKMNVBB" RELATED InChIKey [ChEBI:] synonym: "OC\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Z-cinnamyl alcohol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2204383 "Beilstein Registry Number" xref: ChemIDplus:4510-34-3 "CAS Registry Number" xref: Gmelin:1318534 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4510-34-3 "CAS Registry Number" is_a: CHEBI:17177 ! cinnamyl alcohol [Term] id: CHEBI:33227 name: (E)-cinnamyl alcohol alt_id: CHEBI:295968 def: "A cinnamyl alcohol that has formula C9H10O." [] synonym: "(2E)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-phenyl-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=OOCCDEMITAIZTP-QPJJXVBHBG" RELATED InChIKey [ChEBI:] synonym: "OC\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:741973 "Beilstein Registry Number" xref: ChemIDplus:4407-36-7 "CAS Registry Number" xref: Gmelin:261108 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4407-36-7 "CAS Registry Number" is_a: CHEBI:17177 ! cinnamyl alcohol [Term] id: CHEBI:33228 name: TOAC def: "An aminoxyl that has formula C10H19N2O3." [] synonym: "(4-amino-4-carboxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,6,6-tetramethylpiperidine-N-oxide-4-amino-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "4-amino-4-carboxy-2,2,6,6-tetramethyl-1-piperidinyloxy" RELATED [ChemIDplus:] synonym: "C10H19N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(N)(CC(C)(C)N1[O])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCTFGDVLBOGMPH-NDKGDYFDCL" RELATED InChIKey [ChEBI:] synonym: "TOAC" EXACT [ChemIDplus:] xref: Beilstein:3965107 "Beilstein Registry Number" xref: Beilstein:4139900 "Beilstein Registry Number" xref: ChemIDplus:15871-57-5 "CAS Registry Number" is_a: CHEBI:26148 ! piperidinemonocarboxylic acid is_a: CHEBI:39477 ! aminoxyls [Term] id: CHEBI:33229 name: vitamin alt_id: CHEBI:10004 alt_id: CHEBI:27305 def: "An organic substance that is distributed in foodstuffs, is distinct from the main organic components of food (protein, carbohydrate and fat) and is needed for the normal nutrition of the organism in question. The term " [] synonym: "Vitamin" EXACT [ChEBI:] synonym: "vitamina" RELATED [ChEBI:] synonym: "vitaminas" RELATED [ChEBI:] synonym: "vitamine" RELATED [ChEBI:] synonym: "vitamines" RELATED [ChEBI:] synonym: "vitamins" RELATED [ChEBI:] synonym: "vitaminum" RELATED [ChEBI:] is_a: CHEBI:52211 ! physiological role [Term] id: CHEBI:33231 name: antitubercular drug def: "A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis." [] synonym: "antitubercular" RELATED [ChEBI:] synonym: "antitubercular agent" RELATED [ChEBI:] synonym: "antitubercular agents" RELATED [ChEBI:] synonym: "antitubercular drugs" RELATED [ChEBI:] synonym: "tuberculostatic agent" RELATED [ChEBI:] is_a: CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:33232 name: application def: "Intended use of the molecular entity or part thereof by humans." [] is_a: CHEBI:50906 ! role [Term] id: CHEBI:33233 name: fundamental particle def: "A particle not known to have substructure." [] synonym: "elementary particle" EXACT IUPAC_NAME [IUPAC:] synonym: "elementary particles" RELATED [ChEBI:] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:33234 name: vitamin E is_a: CHEBI:23229 ! chromanol relationship: has_part CHEBI:27013 ! tocopherol relationship: has_role CHEBI:24020 ! fat-soluble vitamin [Term] id: CHEBI:33235 name: tocotrienol synonym: "tocotrienol" EXACT [ChemIDplus:] synonym: "tocotrienols" RELATED [ChEBI:] xref: ChemIDplus:6829-55-6 "CAS Registry Number" is_a: CHEBI:39437 ! tocol [Term] id: CHEBI:33237 name: vitamin D4 def: "A seco-ergostane that has formula C28H46O." [] synonym: "(24S)-methylcalciol" RELATED [JCBN:] synonym: "(3beta,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [ChEBI:] synonym: "(3S,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E)-(3S)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [JCBN:] synonym: "22,23-dihydroercalciol" RELATED [JCBN:] synonym: "22,23-dihydroergocalciferol" RELATED [JCBN:] synonym: "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIPPFEXMRDPFBK-JPWDPSJFBS" RELATED InChIKey [ChEBI:] synonym: "vitamin D4" EXACT [ChemIDplus:] xref: Beilstein:3221782 "Beilstein Registry Number" xref: ChemIDplus:511-28-4 "CAS Registry Number" xref: LIPID MAPS:LMST03030001 "LIPID MAPS instance" is_a: CHEBI:27300 ! vitamin D is_a: CHEBI:36819 ! seco-ergostane is_a: CHEBI:36853 ! hydroxy seco-steroid [Term] id: CHEBI:33238 name: monoatomic entity def: "A monoatomic entity is a molecular entity consisting of a single atom." [] synonym: "atomic entity" RELATED [ChEBI:] synonym: "monoatomic entities" RELATED [ChEBI:] is_a: CHEBI:33259 ! homoatomic molecular entity [Term] id: CHEBI:33240 name: coordination entity def: "An assembly consisting of a central atom (usually metallic) to which is attached a surrounding array of other groups of atoms (ligands)." [] synonym: "coordination compounds" RELATED [ChEBI:] synonym: "coordination entities" EXACT IUPAC_NAME [IUPAC:] synonym: "coordination entity" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:33241 name: oxoacid derivative synonym: "oxoacid derivatives" RELATED [ChEBI:] is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_functional_parent CHEBI:24833 ! oxoacid [Term] id: CHEBI:33242 name: inorganic hydride synonym: "inorganic hydrides" RELATED [ChEBI:] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:33692 ! hydrides [Term] id: CHEBI:33243 name: natural product synonym: "natural products" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33245 name: organic fundamental parent def: "An organic fundamental parent is a structure used as a basis for substitutive names in organic nomenclature, containing, in addition to one or more hydrogen atoms, a single atom of an element, a number of atoms (alike or different) linked together to form an unbranched chain, a monocyclic or polycyclic ring system, or a ring assembly or ring/chain system." [] synonym: "organic fundamental parents" RELATED [ChEBI:] synonym: "organic parent hydrides" RELATED [ChEBI:] is_a: CHEBI:37175 ! organic hydride is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33246 name: inorganic group def: "Any substituent group which does not contain carbon." [] synonym: "inorganic groups" RELATED [ChEBI:] is_a: CHEBI:24433 ! group [Term] id: CHEBI:33247 name: organic group def: "Any substituent group or skeleton containing carbon." [] synonym: "organic groups" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33248 name: hydrocarbyl group def: "A univalent group formed by removing a hydrogen atom from a hydrocarbon." [] synonym: "groupe hydrocarbyle" RELATED [IUPAC:] synonym: "grupo hidrocarbilo" RELATED [IUPAC:] synonym: "grupos hidrocarbilo" RELATED [IUPAC:] synonym: "hydrocarbyl group" EXACT [IUPAC:] synonym: "hydrocarbyl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:33249 name: organyl group def: "Any organic substituent group, regardless of functional type, having one free valence at a carbon atom." [] synonym: "groupe organyle" RELATED [IUPAC:] synonym: "grupo organilo" RELATED [IUPAC:] synonym: "grupos organilo" RELATED [IUPAC:] synonym: "organyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "organyl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51447 ! organic univalent group [Term] id: CHEBI:33250 name: atom alt_id: CHEBI:22671 alt_id: CHEBI:23907 def: "An atom is the smallest particle still characterizing a chemical element." [] synonym: "atom" EXACT IUPAC_NAME [IUPAC:] synonym: "atome" RELATED [IUPAC:] synonym: "atomo" RELATED [IUPAC:] synonym: "atoms" RELATED [ChEBI:] synonym: "atomus" RELATED [ChEBI:] synonym: "element" RELATED [ChEBI:] synonym: "elements" RELATED [ChEBI:] is_a: CHEBI:24431 ! molecular structure relationship: has_part CHEBI:10545 ! electron relationship: has_part CHEBI:33252 ! atomic nucleus [Term] id: CHEBI:33251 name: monoatomic hydrogen def: "An elemental hydrogen that has formula H." [] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "atomic hydrogen" RELATED [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33260 ! elemental hydrogen [Term] id: CHEBI:33252 name: atomic nucleus def: "A nucleus is the positively charged central portion of an atom, excluding the orbital electrons." [] synonym: "Atomkern" RELATED [ChEBI:] synonym: "Kern" RELATED [ChEBI:] synonym: "noyau" RELATED [IUPAC:] synonym: "noyau atomique" RELATED [ChEBI:] synonym: "nuclei" RELATED [ChEBI:] synonym: "nucleo" RELATED [IUPAC:] synonym: "nucleo atomico" RELATED [ChEBI:] synonym: "nucleus" EXACT IUPAC_NAME [IUPAC:] synonym: "nucleus atomi" RELATED [ChEBI:] is_a: CHEBI:36347 ! nuclear particle relationship: has_part CHEBI:33253 ! nucleon [Term] id: CHEBI:33253 name: nucleon def: "Heavy nuclear particle: proton or neutron." [] synonym: "nucleon" EXACT IUPAC_NAME [IUPAC:] synonym: "nucleon" EXACT [IUPAC:] synonym: "nucleons" RELATED [ChEBI:] synonym: "Nukleon" RELATED [ChEBI:] synonym: "Nukleonen" RELATED [ChEBI:] is_a: CHEBI:36339 ! baryon is_a: CHEBI:36347 ! nuclear particle [Term] id: CHEBI:33255 name: alkylmercury compound alt_id: CHEBI:22336 alt_id: CHEBI:2589 synonym: "alkylmercury" RELATED [UniProt:] synonym: "Alkylmercury" RELATED [KEGG COMPOUND:] synonym: "alkylmercury compounds" RELATED [ChEBI:] synonym: "HgR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01886 "KEGG COMPOUND" is_a: CHEBI:25706 ! organomercury compound [Term] id: CHEBI:33256 name: primary amide def: "A derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." [] synonym: "primary amide" EXACT [IUPAC:] synonym: "primary amides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 ! amide [Term] id: CHEBI:33257 name: secondary amide def: "A derivative of two oxoacids RkE(=O)l(OH)m (l =/= 0) in which two acyl groups are attached to the amino or substituted amino group." [] synonym: "secondary amide" EXACT IUPAC_NAME [IUPAC:] synonym: "secondary amides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 ! amide [Term] id: CHEBI:33258 name: triacylamine synonym: "[*]*(=O)N(*([*])=O)*([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:39409 ! tertiary amide [Term] id: CHEBI:33259 name: homoatomic molecular entity def: "A homoatomic molecular entity is a molecular entity consisting of one or more atoms of the same element." [] synonym: "homoatomic entity" RELATED [ChEBI:] synonym: "homoatomic molecular entities" RELATED [ChEBI:] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:33260 name: elemental hydrogen is_a: CHEBI:33259 ! homoatomic molecular entity is_a: CHEBI:33608 ! hydrogen molecular entity [Term] id: CHEBI:33261 name: organosulfur compound alt_id: CHEBI:23010 alt_id: CHEBI:25714 def: "An organosulfur compound is a compound containing at least one carbon-sulfur bond." [] synonym: "organosulfur compound" EXACT [ChEBI:] synonym: "organosulfur compounds" RELATED [ChEBI:] is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:33262 name: elemental oxygen is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:33259 ! homoatomic molecular entity [Term] id: CHEBI:33263 name: diatomic oxygen synonym: "O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33262 ! elemental oxygen [Term] id: CHEBI:33264 name: monoatomic oxygen synonym: "atomic oxygen" RELATED [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33262 ! elemental oxygen [Term] id: CHEBI:33265 name: triatomic oxygen is_a: CHEBI:33262 ! elemental oxygen [Term] id: CHEBI:33266 name: diatomic nitrogen synonym: "N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 ! elemental nitrogen [Term] id: CHEBI:33267 name: elemental nitrogen is_a: CHEBI:33465 ! elemental pnictogen is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:33268 name: monoatomic nitrogen synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33267 ! elemental nitrogen [Term] id: CHEBI:33269 name: 3-acetoxymercuri-4-aminobenzenesulfonamide def: "An arylmercury compound that has formula C8H10HgN2O4S." [] synonym: "(acetato-O)[2-amino-5-(aminosulfonyl)phenyl]mercury" RELATED [ChemIDplus:] synonym: "(acetyloxy)[2-amino-5-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "3-acetoxymercuri-4-aminobenzenesulfonamide" EXACT [ChemIDplus:] synonym: "3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE" RELATED [PDBeChem:] synonym: "3-amabs" RELATED [ChemIDplus:] synonym: "C8H10HgN2O4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N2O2S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4H,7H2,(H2,8,9,10);1H3,(H,3,4);/q;;+1/p-1/fC6H7N2O2S.C2H3O2.Hg/h8H2;;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CEDUTBARXJHKFU-FEEARNPECF" RELATED InChIKey [ChEBI:] xref: Beilstein:3675030 "Beilstein Registry Number" xref: ChemIDplus:16438-56-5 "CAS Registry Number" xref: Gmelin:103297 "Gmelin Registry Number" xref: PDBeChem:AAS "PDBeChem" is_a: CHEBI:22648 ! arylmercury compound is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:33270 name: alpha-tocotrienol alt_id: CHEBI:298356 def: "A tocotrienol that has formula C29H44O2." [] synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-tocotrienol" EXACT [ChemIDplus:] synonym: "C29H44O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZFHLOLGZPDCHJ-XZXLULOTBD" RELATED InChIKey [ChEBI:] synonym: "zeta1-tocopherol" RELATED [ChemIDplus:] xref: Beilstein:45723 "Beilstein Registry Number" xref: Beilstein:5484296 "Beilstein Registry Number" xref: ChemIDplus:1721-51-3 "CAS Registry Number" is_a: CHEBI:33235 ! tocotrienol [Term] id: CHEBI:33271 name: aldimine def: "Imines derived from aldehydes, i.e. compounds having the structure RCH=NR." [] synonym: "[H]\\C([*])=N/[*]" RELATED SMILES [ChEBI:] synonym: "aldimine" EXACT [ChEBI:] synonym: "aldimines" RELATED [ChEBI:] synonym: "aldimines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24783 ! imine [Term] id: CHEBI:33272 name: ketimine def: "A compound having the structure R2C=NR' (R =/= H)." [] synonym: "ketimine" EXACT [ChEBI:] synonym: "ketimines" EXACT IUPAC_NAME [IUPAC:] synonym: "ketimines" RELATED [ChEBI:] is_a: CHEBI:24783 ! imine [Term] id: CHEBI:33273 name: polyatomic anion def: "An anion consisting of more than one atom." [] synonym: "polyatomic anions" RELATED [ChEBI:] is_a: CHEBI:22563 ! anion is_a: CHEBI:36358 ! polyatomic ion [Term] id: CHEBI:33275 name: beta-tocotrienol def: "A tocotrienol that has formula C28H42O2." [] synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "beta-tocotrienol" EXACT [ChemIDplus:] synonym: "C28H42O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "epsilon-tocopherol" RELATED [ChemIDplus:] synonym: "InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGYKUFVNYVMTAM-WAZJVIJMBI" RELATED InChIKey [ChEBI:] xref: Beilstein:43513 "Beilstein Registry Number" xref: ChemIDplus:490-23-3 "CAS Registry Number" is_a: CHEBI:33235 ! tocotrienol [Term] id: CHEBI:33276 name: delta-tocotrienol alt_id: CHEBI:298403 def: "A tocotrienol that has formula C27H40O2." [] synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H40O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "delta-tocotrienol" EXACT [ChemIDplus:] synonym: "InChI=1/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODADKLYLWWCHNB-LDYBVBFYBR" RELATED InChIKey [ChEBI:] xref: Beilstein:5449575 "Beilstein Registry Number" xref: ChemIDplus:25612-59-3 "CAS Registry Number" is_a: CHEBI:33235 ! tocotrienol [Term] id: CHEBI:33277 name: gamma-tocotrienol alt_id: CHEBI:297742 def: "A tocotrienol that has formula C28H42O2." [] synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OTXNTMVVOOBZCV-WAZJVIJMBV" RELATED InChIKey [ChEBI:] xref: Beilstein:43525 "Beilstein Registry Number" xref: Beilstein:5483919 "Beilstein Registry Number" is_a: CHEBI:33235 ! tocotrienol [Term] id: CHEBI:33278 name: didesmethyl tocotrienol def: "A tocotrienol that has formula C25H36O2." [] synonym: "(2R)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol" RELATED [ChEBI:] synonym: "[H][C@@]1(CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1" RELATED SMILES [ChEBI:] synonym: "C25H36O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSTGHGHPTQPFAP-JMFFIKRNBX" RELATED InChIKey [ChEBI:] xref: Beilstein:8727601 "Beilstein Registry Number" is_a: CHEBI:33235 ! tocotrienol [Term] id: CHEBI:33280 name: molecular messenger synonym: "chemical messenger" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:33281 name: antimicrobial agent def: "A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans." [] synonym: "antimicrobial" RELATED [ChEBI:] synonym: "antimicrobials" RELATED [ChEBI:] synonym: "microbicide" RELATED [ChEBI:] synonym: "microbicides" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:33282 name: antibacterial agent def: "A substance that kills or slows the growth of bacteria." [] synonym: "antibacterial agents" RELATED [ChEBI:] synonym: "antibacterials" RELATED [ChEBI:] synonym: "bactericide" RELATED [ChEBI:] synonym: "bactericides" RELATED [ChEBI:] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:33283 name: thiamine(1+) chloride alt_id: CHEBI:553914 def: "A thiamine that has formula C12H17ClN4OS." [] synonym: "3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride" RELATED [ChemIDplus:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "C12H17ClN4OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1/fC12H17N4OS.Cl/h13H2;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYVIATVLJGTBFV-RJLNRQKHCC" RELATED InChIKey [ChEBI:] synonym: "Thiamin" RELATED [ChemIDplus:] synonym: "thiamine" RELATED INN [ChemIDplus:] synonym: "thiamine monochloride" RELATED [ChemIDplus:] synonym: "thiaminum" RELATED INN [ChemIDplus:] synonym: "tiamina" RELATED INN [ChemIDplus:] synonym: "vitamin B1" RELATED [ChemIDplus:] xref: Beilstein:3581326 "Beilstein Registry Number" xref: ChemIDplus:59-43-8 "CAS Registry Number" xref: Gmelin:318226 "Gmelin Registry Number" is_a: CHEBI:26948 ! thiamine relationship: has_part CHEBI:18385 ! thiamine(1+) [Term] id: CHEBI:33284 name: nutrient def: "A nutrient is a chemical element needed by all life forms." [] synonym: "nutrients" RELATED [ChEBI:] is_a: CHEBI:52211 ! physiological role [Term] id: CHEBI:33285 name: heteroorganic entity def: "A heteroorganic entity is one in which carbon atoms or organic groups are bonded directly to one or more heteroatoms." [] synonym: "heteroorganic entities" RELATED [ChEBI:] synonym: "organoelement compounds" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33286 name: agrochemical def: "An agrochemical is a substance that is used in agriculture or horticulture." [] synonym: "agrichemical" RELATED [ChEBI:] synonym: "agrichemicals" RELATED [ChEBI:] synonym: "agricultural chemicals" RELATED [ChEBI:] synonym: "agrochemicals" RELATED [ChEBI:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:33287 name: fertilizer def: "A fertilizer is any substance that is added to soil or water to assist the growth of plants." [] synonym: "fertiliser" RELATED [ChEBI:] synonym: "fertilizers" RELATED [ChEBI:] is_a: CHEBI:33286 ! agrochemical [Term] id: CHEBI:33288 name: rodenticide def: "A substance used to destroy rodent pests." [] synonym: "rodenticides" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:33289 name: avicide def: "A substance used to destroy bird pests (class Aves)." [] synonym: "avicides" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:33290 name: food def: "Any material that can be ingested by an organism." [] is_a: CHEBI:52211 ! physiological role relationship: has_part CHEBI:33229 ! vitamin relationship: has_part CHEBI:33284 ! nutrient [Term] id: CHEBI:33292 name: fuel def: "An energy-rich substance that can be transformed with release of usable energy." [] is_a: CHEBI:33232 ! application [Term] id: CHEBI:33295 name: diagnostic agent def: "A substance administered to aid diagnosis of a disease." [] synonym: "diagnostic aid" RELATED [ChEBI:] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:33296 name: alkali metal molecular entity def: "A molecular entity containing one or more atoms of an alkali metal." [] synonym: "alkali metal molecular entities" RELATED [ChEBI:] is_a: CHEBI:33579 ! main group molecular entity is_a: CHEBI:33674 ! s-block molecular entity relationship: has_part CHEBI:22314 ! alkali metal atom [Term] id: CHEBI:33298 name: lithium molecular entity synonym: "lithium compounds" RELATED [ChEBI:] synonym: "lithium molecular entities" RELATED [ChEBI:] synonym: "lithium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:30145 ! lithium atom [Term] id: CHEBI:33299 name: alkaline earth molecular entity def: "An alkaline earth molecular entity is a molecular entity containing one or more atoms of an alkaline earth metal." [] synonym: "alkaline earth compounds" RELATED [ChEBI:] synonym: "alkaline earth molecular entities" RELATED [ChEBI:] synonym: "alkaline earth molecular entity" EXACT [ChEBI:] synonym: "alkaline-earth compounds" RELATED [ChEBI:] is_a: CHEBI:33579 ! main group molecular entity is_a: CHEBI:33674 ! s-block molecular entity relationship: has_part CHEBI:22313 ! alkaline earth metal atom [Term] id: CHEBI:33300 name: pnictogen synonym: "group 15 elements" RELATED [ChEBI:] synonym: "group V elements" RELATED [ChEBI:] synonym: "nitrogenoideos" RELATED [ChEBI:] synonym: "nitrogenoides" RELATED [ChEBI:] synonym: "pnictogene" RELATED [ChEBI:] synonym: "pnictogenes" RELATED [ChEBI:] synonym: "pnictogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33301 name: bismuth atom def: "A pnictogen that has formula Bi." [] synonym: "83Bi" RELATED [IUPAC:] synonym: "[Bi]" RELATED SMILES [ChEBI:] synonym: "Bi" RELATED [IUPAC:] synonym: "Bi" RELATED FORMULA [ChEBI:] synonym: "Bismut" RELATED [ChEBI:] synonym: "bismuth" RELATED [ChEBI:] synonym: "bismuth" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuto" RELATED [ChEBI:] synonym: "InChI=1/Bi" RELATED InChI [ChEBI:] synonym: "InChIKey=JCXGWMGPZLAOME-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Wismut" RELATED [ChEBI:] xref: ChemIDplus:7440-69-9 "CAS Registry Number" xref: WebElements:Bi "WebElements" is_a: CHEBI:33300 ! pnictogen is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:33302 name: pnictogen molecular entity synonym: "pnictogen molecular entities" RELATED [ChEBI:] synonym: "pnictogen molecular entity" EXACT [ChEBI:] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:33300 ! pnictogen [Term] id: CHEBI:33303 name: chalcogen synonym: "anfigeno" RELATED [ChEBI:] synonym: "anfigenos" RELATED [ChEBI:] synonym: "calcogeno" RELATED [ChEBI:] synonym: "calcogenos" RELATED [ChEBI:] synonym: "chalcogen" EXACT IUPAC_NAME [IUPAC:] synonym: "chalcogene" RELATED [ChEBI:] synonym: "chalcogenes" RELATED [ChEBI:] synonym: "chalcogens" EXACT IUPAC_NAME [IUPAC:] synonym: "Chalkogen" RELATED [ChEBI:] synonym: "Chalkogene" RELATED [ChEBI:] synonym: "group 16 elements" RELATED [ChEBI:] synonym: "group VI elements" RELATED [ChEBI:] is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33304 name: chalcogen molecular entity synonym: "chalcogen compounds" RELATED [ChEBI:] synonym: "chalcogen molecular entities" RELATED [ChEBI:] synonym: "chalcogen molecular entity" EXACT [ChEBI:] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:33303 ! chalcogen [Term] id: CHEBI:33305 name: tellurium molecular entity synonym: "tellurium compounds" RELATED [ChEBI:] synonym: "tellurium molecular entities" RELATED [ChEBI:] synonym: "tellurium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:30452 ! tellurium atom [Term] id: CHEBI:33306 name: carbon group element atom synonym: "carbon group element" RELATED [ChEBI:] synonym: "carbon group elements" RELATED [ChEBI:] synonym: "carbonoides" RELATED [ChEBI:] synonym: "cristallogene" RELATED [ChEBI:] synonym: "cristallogenes" RELATED [ChEBI:] synonym: "group 14 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "group IV elements" RELATED [ChEBI:] is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33307 name: thiocarboxylic acid def: "Compounds in which one or both oxygens of a carboxy group have been replaced by divalent sulfur." [] synonym: "carbothioic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocarboxylic acid" EXACT [IUPAC:] synonym: "thiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33308 name: carboxylic ester alt_id: CHEBI:13204 alt_id: CHEBI:23028 alt_id: CHEBI:3408 def: "An ester of a carboxylic acid." [] synonym: "carboxylic acid esters" RELATED [ChEBI:] synonym: "Carboxylic ester" EXACT [KEGG COMPOUND:] synonym: "carboxylic ester" EXACT [UniProt:] synonym: "carboxylic esters" EXACT IUPAC_NAME [IUPAC:] synonym: "CO2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02391 "KEGG COMPOUND" is_a: CHEBI:35701 ! ester is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:33309 name: noble gas atom synonym: "Edelgas" RELATED [ChEBI:] synonym: "Edelgase" RELATED [ChEBI:] synonym: "gas noble" RELATED [ChEBI:] synonym: "gases nobles" RELATED [ChEBI:] synonym: "gaz noble" RELATED [ChEBI:] synonym: "gaz nobles" RELATED [ChEBI:] synonym: "group 18 elements" RELATED [IUPAC:] synonym: "group VIII elements" RELATED [ChEBI:] synonym: "inert gases" RELATED [ChEBI:] synonym: "noble gas" EXACT IUPAC_NAME [IUPAC:] synonym: "noble gas" RELATED [ChEBI:] synonym: "noble gases" EXACT IUPAC_NAME [IUPAC:] synonym: "rare gases" RELATED [ChEBI:] is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33318 ! main group element atom [Term] id: CHEBI:33310 name: neon atom def: "A noble gas atom that has formula Ne." [] synonym: "10Ne" RELATED [IUPAC:] synonym: "[Ne]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ne" RELATED InChI [ChEBI:] synonym: "InChIKey=GKAOGPIIYCISHV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Ne" RELATED [ChEBI:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "neon" RELATED [ChEBI:] synonym: "Neon" RELATED [ChEBI:] synonym: "neon" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-01-9 "CAS Registry Number" xref: WebElements:Ne "WebElements" is_a: CHEBI:33309 ! noble gas atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33313 name: polonium atom def: "A radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia)." [] synonym: "84Po" RELATED [IUPAC:] synonym: "[Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonio" RELATED [ChEBI:] synonym: "polonium" RELATED [ChEBI:] synonym: "polonium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-08-6 "CAS Registry Number" xref: Gmelin:40435 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-08-6 "CAS Registry Number" xref: WebElements:Po "WebElements" is_a: CHEBI:33303 ! chalcogen is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:33314 name: radon atom def: "A noble gas atom that has formula Rn." [] synonym: "86Rn" RELATED [IUPAC:] synonym: "[Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "niton" RELATED [ChemIDplus:] synonym: "radium emanation" RELATED [ChemIDplus:] synonym: "radon" EXACT IUPAC_NAME [IUPAC:] synonym: "radon" RELATED [ChEBI:] synonym: "Rn" RELATED [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] xref: ChemIDplus:10043-92-2 "CAS Registry Number" xref: Gmelin:16242 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10043-92-2 "CAS Registry Number" xref: WebElements:Rn "WebElements" is_a: CHEBI:33309 ! noble gas atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33315 name: monoatomic helium synonym: "elemental helium" RELATED [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33680 ! elemental helium [Term] id: CHEBI:33316 name: helium(2+) def: "A monoatomic helium that has formula He." [] synonym: "[He++]" RELATED SMILES [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "He(2+)" RELATED [IUPAC:] synonym: "helium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=LBDSXVIYZYSRII-UHFFFAOYAW" RELATED InChIKey [ChEBI:] is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:33315 ! monoatomic helium [Term] id: CHEBI:33317 name: boron group element atom synonym: "boron group element" RELATED [ChEBI:] synonym: "boron group elements" RELATED [ChEBI:] synonym: "Element der Borgruppe" RELATED [ChEBI:] synonym: "group 13 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "group III elements" RELATED [ChEBI:] is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33318 name: main group element atom synonym: "Hauptgruppenelement" RELATED [ChEBI:] synonym: "Hauptgruppenelemente" RELATED [ChEBI:] synonym: "main group element" RELATED [ChEBI:] synonym: "main group elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33250 ! atom [Term] id: CHEBI:33319 name: lanthanoid atom synonym: "lanthanide" RELATED [ChEBI:] synonym: "lanthanides" RELATED [ChEBI:] synonym: "lanthanoid" RELATED [ChEBI:] synonym: "Lanthanoid" RELATED [ChEBI:] synonym: "Lanthanoide" RELATED [ChEBI:] synonym: "Lanthanoidengruppe" RELATED [ChEBI:] synonym: "Lanthanoidenreiche" RELATED [ChEBI:] synonym: "lanthanoids" EXACT IUPAC_NAME [IUPAC:] synonym: "Ln" RELATED [ChEBI:] is_a: CHEBI:33321 ! rare earth metal atom [Term] id: CHEBI:3332 name: (+)-calycanthidine def: "A calycanthidine that has formula C23H28N4." [] synonym: "(3aR,3a'R,8aS,8a'R)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "C23H28N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Calycanthidine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQUXSFTXJRLQJ-LDVJMBRRBD" RELATED InChIKey [ChEBI:] xref: Beilstein:630372 "Beilstein Registry Number" xref: KEGG COMPOUND:5516-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C09097 "KEGG COMPOUND" is_a: CHEBI:38970 ! calycanthidine relationship: has_functional_parent CHEBI:38953 ! (+)-chimonanthine relationship: is_enantiomer_of CHEBI:38969 ! (-)-calycanthidine [Term] id: CHEBI:33320 name: actinoid atom synonym: "actinide" RELATED [ChEBI:] synonym: "actinides" RELATED [ChEBI:] synonym: "Actinoid" RELATED [ChEBI:] synonym: "actinoid" RELATED [ChEBI:] synonym: "Actinoide" RELATED [ChEBI:] synonym: "Actinoidenelemente" RELATED [ChEBI:] synonym: "Actinoidengruppe" RELATED [ChEBI:] synonym: "actinoids" EXACT IUPAC_NAME [IUPAC:] synonym: "Aktinoide" RELATED [ChEBI:] synonym: "Aktinoidenelemente" RELATED [ChEBI:] synonym: "An" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom [Term] id: CHEBI:33321 name: rare earth metal atom synonym: "rare earth metal" RELATED [ChEBI:] synonym: "rare earth metals" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 ! transition element atom [Term] id: CHEBI:33322 name: rubidium atom def: "An alkali metal atom that has formula Rb." [] synonym: "37Rb" RELATED [IUPAC:] synonym: "[RbH]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rb.H" RELATED InChI [ChEBI:] synonym: "InChIKey=UCYFRLNGKNNHBD-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Rb" RELATED [IUPAC:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "rubidio" RELATED [ChEBI:] synonym: "rubidium" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium" RELATED [ChEBI:] xref: ChemIDplus:7440-17-7 "CAS Registry Number" xref: Gmelin:16244 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-17-7 "CAS Registry Number" xref: WebElements:Rb "WebElements" is_a: CHEBI:22314 ! alkali metal atom [Term] id: CHEBI:33323 name: francium atom def: "An alkali metal atom that has formula Fr." [] synonym: "87Fr" RELATED [IUPAC:] synonym: "[FrH]" RELATED SMILES [ChEBI:] synonym: "Fr" RELATED [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "francio" RELATED [ChEBI:] synonym: "francium" RELATED [ChEBI:] synonym: "francium" EXACT IUPAC_NAME [IUPAC:] synonym: "Franzium" RELATED [ChEBI:] synonym: "InChI=1/Fr.H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXNWFZZBUKLGSV-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-73-5 "CAS Registry Number" xref: Gmelin:40458 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-73-5 "CAS Registry Number" xref: WebElements:Fr "WebElements" is_a: CHEBI:22314 ! alkali metal atom [Term] id: CHEBI:33324 name: strontium atom def: "An alkaline earth metal atom that has formula Sr." [] synonym: "38Sr" RELATED [IUPAC:] synonym: "[Sr]" RELATED SMILES [ChEBI:] synonym: "estroncio" RELATED [ChEBI:] synonym: "InChI=1/Sr.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJNGJIPPQOFCSK-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Sr" RELATED [IUPAC:] synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "strontium" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium" RELATED [ChEBI:] xref: ChemIDplus:7440-24-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-24-6 "CAS Registry Number" xref: WebElements:Sr "WebElements" is_a: CHEBI:22313 ! alkaline earth metal atom [Term] id: CHEBI:33325 name: radium atom def: "An alkaline earth metal atom that has formula Ra." [] synonym: "88Ra" RELATED [IUPAC:] synonym: "[Ra]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ra.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQXWBJUMYKQGMA-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Ra" RELATED [IUPAC:] synonym: "Ra" RELATED FORMULA [ChEBI:] synonym: "radio" RELATED [ChEBI:] synonym: "radium" EXACT IUPAC_NAME [IUPAC:] synonym: "radium" RELATED [ChEBI:] xref: ChemIDplus:7440-14-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-14-4 "CAS Registry Number" xref: WebElements:Ra "WebElements" is_a: CHEBI:22313 ! alkaline earth metal atom [Term] id: CHEBI:33327 name: silicon oxide synonym: "oxides of silicon" RELATED [ChEBI:] synonym: "silicon oxides" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:26677 ! silicon molecular entity [Term] id: CHEBI:33328 name: silicon oxoacid synonym: "oxoacids of silicon" RELATED [ChEBI:] synonym: "silicic acids" RELATED [ChEBI:] synonym: "silicon oxoacids" RELATED [ChEBI:] is_a: CHEBI:24833 ! oxoacid is_a: CHEBI:46890 ! silicon hydroxide [Term] id: CHEBI:33329 name: silicon hydride synonym: "silicon hydride" EXACT [ChEBI:] synonym: "silicon hydrides" RELATED [ChEBI:] is_a: CHEBI:26677 ! silicon molecular entity is_a: CHEBI:33242 ! inorganic hydride [Term] id: CHEBI:3333 name: calycanthine alt_id: CHEBI:603850 def: "The principal alkaloid of the plant family Calycanthaceae." [] synonym: "(1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3(2,10).0(1,10).0(4,9).0(13,18)]tetracosa-4,6,8,13,15,17-hexaene" RELATED [IUPAC:] synonym: "(4bS,5R,10bS,11R)-13,18-dimethyl-5,6,11,12-tetrahydro-5,10b:11,4b-di(epiminoethano)dibenzo[c,h]-2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Calycanthine" EXACT [KEGG COMPOUND:] synonym: "CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSYCDVWYEVUDKQ-GXRSIYKFBA" RELATED InChIKey [ChEBI:] xref: Beilstein:96568 "Beilstein Registry Number" xref: ChemIDplus:595-05-1 "CAS Registry Number" xref: KEGG COMPOUND:595-05-1 "CAS Registry Number" xref: KEGG COMPOUND:C10573 "KEGG COMPOUND" is_a: CHEBI:38968 ! calycanthaceous alkaloid relationship: has_parent_hydride CHEBI:38964 ! calycanine [Term] id: CHEBI:33330 name: scandium atom def: "A rare earth metal atom that has formula Sc." [] synonym: "21Sc" RELATED [IUPAC:] synonym: "[Sc]" RELATED SMILES [ChEBI:] synonym: "escandio" RELATED [ChEBI:] synonym: "InChI=1/Sc" RELATED InChI [ChEBI:] synonym: "InChIKey=SIXSYDAISGFNSX-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Sc" RELATED [IUPAC:] synonym: "Sc" RELATED FORMULA [ChEBI:] synonym: "scandium" EXACT IUPAC_NAME [IUPAC:] synonym: "scandium" RELATED [ChEBI:] synonym: "Skandium" RELATED [ChEBI:] xref: ChemIDplus:7440-20-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-20-2 "CAS Registry Number" xref: WebElements:Sc "WebElements" is_a: CHEBI:33321 ! rare earth metal atom is_a: CHEBI:33335 ! scandium group element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33331 name: yttrium atom def: "A rare earth metal atom that has formula Y." [] synonym: "39Y" RELATED [IUPAC:] synonym: "[Y]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Y" RELATED InChI [ChEBI:] synonym: "InChIKey=VWQVUPCCIRVNHF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Y" RELATED [ChEBI:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "ytrio" RELATED [ChEBI:] synonym: "yttrium" RELATED [ChEBI:] synonym: "yttrium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-65-5 "CAS Registry Number" xref: Gmelin:16319 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-65-5 "CAS Registry Number" xref: WebElements:Y "WebElements" is_a: CHEBI:33321 ! rare earth metal atom is_a: CHEBI:33335 ! scandium group element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33333 name: alkylidene group def: "A divalent group formed from an alkane by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond." [] synonym: "alkylidene group" EXACT IUPAC_NAME [IUPAC:] synonym: "alkylidene groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe alkylidene" RELATED [IUPAC:] synonym: "grupo alquilideno" RELATED [IUPAC:] synonym: "grupos alquilideno" RELATED [IUPAC:] is_a: CHEBI:33473 ! hydrocarbylidene group [Term] id: CHEBI:33335 name: scandium group element atom synonym: "group 3 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "scandium group element" RELATED [ChEBI:] synonym: "scandium group elements" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom [Term] id: CHEBI:33336 name: lanthanum atom def: "A scandium group element atom that has formula La." [] synonym: "57La" RELATED [IUPAC:] synonym: "[La]" RELATED SMILES [ChEBI:] synonym: "InChI=1/La" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLIPJUXYLNCLC-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "La" RELATED [ChEBI:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "lantano" RELATED [ChEBI:] synonym: "Lanthan" RELATED [ChEBI:] synonym: "lanthane" RELATED [ChEBI:] synonym: "lanthanum" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum" RELATED [ChEBI:] xref: ChemIDplus:7439-91-0 "CAS Registry Number" xref: Gmelin:16203 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7439-91-0 "CAS Registry Number" xref: WebElements:La "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33335 ! scandium group element atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33337 name: actinium atom def: "A scandium group element atom that has formula Ac." [] synonym: "89Ac" RELATED [IUPAC:] synonym: "[Ac]" RELATED SMILES [ChEBI:] synonym: "Ac" RELATED [IUPAC:] synonym: "Ac" RELATED FORMULA [ChEBI:] synonym: "actinio" RELATED [ChEBI:] synonym: "actinium" RELATED [ChEBI:] synonym: "actinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Aktinium" RELATED [ChEBI:] synonym: "InChI=1/Ac" RELATED InChI [ChEBI:] synonym: "InChIKey=QQINRWTZWGJFDB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-34-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-34-8 "CAS Registry Number" xref: WebElements:Ac "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33335 ! scandium group element atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33338 name: aryl group def: "A group derived from an arene by removal of a hydrogen atom from a ring carbon atom." [] synonym: "aryl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "Arylgruppe" RELATED [ChEBI:] synonym: "groupe aryle" RELATED [IUPAC:] synonym: "grupos arilo" RELATED [IUPAC:] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:33658 ! arene [Term] id: CHEBI:33339 name: arylene group def: "A bivalent group derived from an arene by removal of a hydrogen atom from each of two ring carbon atoms." [] synonym: "arenediyl groups" RELATED [IUPAC:] synonym: "arylene group" EXACT IUPAC_NAME [IUPAC:] synonym: "arylene groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe arylene" RELATED [IUPAC:] synonym: "grupo arileno" RELATED [IUPAC:] synonym: "grupos arileno" RELATED [IUPAC:] is_a: CHEBI:33471 ! hydrocarbylene group [Term] id: CHEBI:33340 name: zinc group element atom synonym: "group 12 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc group element" RELATED [ChEBI:] synonym: "zinc group elements" RELATED [ChEBI:] is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33341 name: titanium atom def: "A titanium group element atom that has formula Ti." [] synonym: "22Ti" RELATED [IUPAC:] synonym: "[Ti]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ti" RELATED InChI [ChEBI:] synonym: "InChIKey=RTAQQCXQSZGOHL-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Ti" RELATED [IUPAC:] synonym: "Ti" RELATED FORMULA [ChEBI:] synonym: "Titan" RELATED [ChEBI:] synonym: "titane" RELATED [ChEBI:] synonym: "titanio" RELATED [ChEBI:] synonym: "titanium" EXACT IUPAC_NAME [IUPAC:] synonym: "titanium" RELATED [ChEBI:] xref: ChemIDplus:7440-32-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-32-6 "CAS Registry Number" xref: WebElements:Ti "WebElements" is_a: CHEBI:33345 ! titanium group element atom [Term] id: CHEBI:33342 name: zirconium atom def: "A titanium group element atom that has formula Zr." [] synonym: "40Zr" RELATED [IUPAC:] synonym: "[Zr]" RELATED SMILES [ChEBI:] synonym: "circonio" RELATED [ChEBI:] synonym: "InChI=1/Zr" RELATED InChI [ChEBI:] synonym: "InChIKey=QCWXUUIWCKQGHC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "zirconio" RELATED [ChEBI:] synonym: "zirconium" RELATED [ChEBI:] synonym: "zirconium" EXACT IUPAC_NAME [IUPAC:] synonym: "Zirkonium" RELATED [ChEBI:] synonym: "Zr" RELATED [IUPAC:] synonym: "Zr" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7440-67-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-67-7 "CAS Registry Number" xref: WebElements:Zr "WebElements" is_a: CHEBI:33345 ! titanium group element atom [Term] id: CHEBI:33343 name: hafnium atom def: "A titanium group element atom that has formula Hf." [] synonym: "72Hf" RELATED [IUPAC:] synonym: "[Hf]" RELATED SMILES [ChEBI:] synonym: "hafnio" RELATED [ChEBI:] synonym: "hafnium" RELATED [ChEBI:] synonym: "hafnium" EXACT IUPAC_NAME [IUPAC:] synonym: "Hf" RELATED [IUPAC:] synonym: "Hf" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Hf" RELATED InChI [ChEBI:] synonym: "InChIKey=VBJZVLUMGGDVMO-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-58-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-58-6 "CAS Registry Number" xref: WebElements:Hf "WebElements" is_a: CHEBI:33345 ! titanium group element atom [Term] id: CHEBI:33344 name: niobium atom def: "A vanadium group element atom that has formula Nb." [] synonym: "41Nb" RELATED [IUPAC:] synonym: "[Nb]" RELATED SMILES [ChEBI:] synonym: "columbio" RELATED [ChEBI:] synonym: "columbium" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Nb" RELATED InChI [ChEBI:] synonym: "InChIKey=GUCVJGMIXFAOAE-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Nb" RELATED [IUPAC:] synonym: "Nb" RELATED FORMULA [ChEBI:] synonym: "Niob" RELATED [ChEBI:] synonym: "niobio" RELATED [ChEBI:] synonym: "niobium" RELATED [ChEBI:] synonym: "niobium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-03-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-03-1 "CAS Registry Number" xref: WebElements:Nb "WebElements" is_a: CHEBI:33347 ! vanadium group element atom [Term] id: CHEBI:33345 name: titanium group element atom synonym: "group 4 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "titanium group element" RELATED [ChEBI:] synonym: "titanium group elements" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33346 name: rutherfordium atom def: "A titanium group element atom that has formula Rf." [] synonym: "104Rf" RELATED [IUPAC:] synonym: "[Rf]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rf" RELATED InChI [ChEBI:] synonym: "InChIKey=YGPLJIIQQIDVFJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Ku" RELATED [ChEBI:] synonym: "kurchatovium" RELATED [ChEBI:] synonym: "Rf" RELATED [IUPAC:] synonym: "Rf" RELATED FORMULA [ChEBI:] synonym: "rutherfordio" RELATED [ChEBI:] synonym: "rutherfordium" EXACT IUPAC_NAME [IUPAC:] synonym: "rutherfordium" RELATED [ChEBI:] synonym: "unnilquadium" RELATED [IUPAC:] synonym: "Unq" RELATED [IUPAC:] xref: WebElements:Rf "WebElements" is_a: CHEBI:33345 ! titanium group element atom [Term] id: CHEBI:33347 name: vanadium group element atom synonym: "group 5 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium group element" RELATED [ChEBI:] synonym: "vanadium group elements" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33348 name: tantalum atom def: "A vanadium group element atom that has formula Ta." [] synonym: "73Ta" RELATED [IUPAC:] synonym: "[Ta]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ta" RELATED InChI [ChEBI:] synonym: "InChIKey=GUVRBAGPIYLISA-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Ta" RELATED [IUPAC:] synonym: "Ta" RELATED FORMULA [ChEBI:] synonym: "Tantal" RELATED [ChEBI:] synonym: "tantale" RELATED [ChEBI:] synonym: "tantalo" RELATED [ChEBI:] synonym: "tantalum" EXACT IUPAC_NAME [IUPAC:] synonym: "tantalum" RELATED [ChEBI:] xref: ChemIDplus:7440-25-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-25-7 "CAS Registry Number" xref: WebElements:Ta "WebElements" is_a: CHEBI:33347 ! vanadium group element atom [Term] id: CHEBI:33349 name: dubnium atom synonym: "105Db" RELATED [IUPAC:] synonym: "[Db]" RELATED SMILES [ChEBI:] synonym: "Db" RELATED [IUPAC:] synonym: "Db" RELATED FORMULA [ChEBI:] synonym: "dubnio" RELATED [ChEBI:] synonym: "dubnium" RELATED [ChEBI:] synonym: "dubnium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ha" RELATED [ChEBI:] synonym: "hahnium" RELATED [ChEBI:] synonym: "nielsbohrium" RELATED [ChEBI:] synonym: "Ns" RELATED [ChEBI:] synonym: "unnilpentium" RELATED [IUPAC:] synonym: "Unp" RELATED [IUPAC:] xref: WebElements:Db "WebElements" is_a: CHEBI:33347 ! vanadium group element atom [Term] id: CHEBI:33350 name: chromium group element atom synonym: "chromium group element" RELATED [ChEBI:] synonym: "chromium group elements" RELATED [ChEBI:] synonym: "group 6 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 ! transition element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33351 name: seaborgium atom synonym: "106Sg" RELATED [IUPAC:] synonym: "[Sg]" RELATED SMILES [ChEBI:] synonym: "seaborgio" RELATED [ChEBI:] synonym: "seaborgium" RELATED [ChEBI:] synonym: "seaborgium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sg" RELATED [IUPAC:] synonym: "Sg" RELATED FORMULA [ChEBI:] synonym: "Unh" RELATED [ChEBI:] synonym: "unnilhexium" RELATED [IUPAC:] xref: WebElements:Sg "WebElements" is_a: CHEBI:33350 ! chromium group element atom [Term] id: CHEBI:33352 name: manganese group element atom synonym: "group 7 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese group element" RELATED [ChEBI:] synonym: "manganese group elements" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33353 name: technetium atom def: "A manganese group element atom that has formula Tc." [] synonym: "43Tc" RELATED [IUPAC:] synonym: "[Tc]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tc" RELATED InChI [ChEBI:] synonym: "InChIKey=GKLVYJBZJHMRIY-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Tc" RELATED [IUPAC:] synonym: "Tc" RELATED FORMULA [ChEBI:] synonym: "technetium" EXACT IUPAC_NAME [IUPAC:] synonym: "Technetium" RELATED [ChEBI:] synonym: "technetium" RELATED [ChEBI:] synonym: "tecnecio" RELATED [ChEBI:] xref: ChemIDplus:7440-26-8 "CAS Registry Number" xref: Gmelin:16310 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-26-8 "CAS Registry Number" xref: WebElements:Tc "WebElements" is_a: CHEBI:33352 ! manganese group element atom [Term] id: CHEBI:33355 name: bohrium atom synonym: "107Bh" RELATED [IUPAC:] synonym: "[Bh]" RELATED SMILES [ChEBI:] synonym: "Bh" RELATED [IUPAC:] synonym: "Bh" RELATED FORMULA [ChEBI:] synonym: "bohrio" RELATED [ChEBI:] synonym: "bohrium" RELATED [ChEBI:] synonym: "bohrium" EXACT IUPAC_NAME [IUPAC:] synonym: "nielsbohrium" RELATED [ChEBI:] synonym: "Ns" RELATED [ChEBI:] synonym: "unnilseptium" RELATED [IUPAC:] synonym: "Uns" RELATED [IUPAC:] xref: WebElements:Bh "WebElements" is_a: CHEBI:33352 ! manganese group element atom [Term] id: CHEBI:33356 name: iron group element atom synonym: "group 8 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "iron group element" RELATED [ChEBI:] synonym: "iron group elements" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33357 name: hassium atom synonym: "108Hs" RELATED [IUPAC:] synonym: "[Hs]" RELATED SMILES [ChEBI:] synonym: "Ha" RELATED [ChEBI:] synonym: "hahnium" RELATED [ChEBI:] synonym: "hassio" RELATED [ChEBI:] synonym: "hassium" RELATED [ChEBI:] synonym: "hassium" EXACT IUPAC_NAME [IUPAC:] synonym: "Hs" RELATED [IUPAC:] synonym: "Hs" RELATED FORMULA [ChEBI:] synonym: "unniloctium" RELATED [IUPAC:] synonym: "Uno" RELATED [IUPAC:] xref: WebElements:Hs "WebElements" is_a: CHEBI:33356 ! iron group element atom [Term] id: CHEBI:33358 name: cobalt group element atom synonym: "cobalt group element" RELATED [ChEBI:] synonym: "cobalt group elements" RELATED [ChEBI:] synonym: "group 9 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 ! transition element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33359 name: rhodium atom def: "A cobalt group element atom that has formula Rh." [] synonym: "45Rh" RELATED [IUPAC:] synonym: "[Rh]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rh" RELATED InChI [ChEBI:] synonym: "InChIKey=MHOVAHRLVXNVSD-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Rh" RELATED [ChEBI:] synonym: "Rh" RELATED FORMULA [ChEBI:] synonym: "rhodium" RELATED [ChEBI:] synonym: "rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "rodio" RELATED [ChEBI:] xref: ChemIDplus:7440-16-6 "CAS Registry Number" xref: CiteXplore:2936374 "PubMed citation" xref: NIST Chemistry WebBook:7440-16-6 "CAS Registry Number" xref: WebElements:Rh "WebElements" is_a: CHEBI:33358 ! cobalt group element atom is_a: CHEBI:33365 ! platinum group metal atom [Term] id: CHEBI:33361 name: meitnerium atom synonym: "109Mt" RELATED [IUPAC:] synonym: "[Mt]" RELATED SMILES [ChEBI:] synonym: "meitnerio" RELATED [ChEBI:] synonym: "meitnerium" RELATED [ChEBI:] synonym: "meitnerium" EXACT IUPAC_NAME [IUPAC:] synonym: "Mt" RELATED [IUPAC:] synonym: "Mt" RELATED FORMULA [ChEBI:] synonym: "Une" RELATED [IUPAC:] synonym: "unnilennium" RELATED [IUPAC:] xref: WebElements:Mt "WebElements" is_a: CHEBI:33358 ! cobalt group element atom [Term] id: CHEBI:33362 name: nickel group element atom synonym: "group 10 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel group element" RELATED [ChEBI:] synonym: "nickel group elements" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33363 name: palladium def: "A nickel group element atom that has formula Pd." [] synonym: "46Pd" RELATED [IUPAC:] synonym: "[Pd]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pd" RELATED InChI [ChEBI:] synonym: "InChIKey=KDLHZDBZIXYQEI-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "paladio" RELATED [ChEBI:] synonym: "palladium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pd" RELATED [IUPAC:] synonym: "Pd" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7440-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-05-3 "CAS Registry Number" xref: WebElements:Pd "WebElements" is_a: CHEBI:33362 ! nickel group element atom is_a: CHEBI:33365 ! platinum group metal atom [Term] id: CHEBI:33364 name: platinum def: "A nickel group element atom that has formula Pt." [] synonym: "78Pt" RELATED [IUPAC:] synonym: "[Pt]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt" RELATED InChI [ChEBI:] synonym: "InChIKey=BASFCYQUMIYNBI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Platin" RELATED [ChEBI:] synonym: "platine" RELATED [ChEBI:] synonym: "platino" RELATED [ChEBI:] synonym: "platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7440-06-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-06-4 "CAS Registry Number" xref: WebElements:Pt "WebElements" is_a: CHEBI:33362 ! nickel group element atom is_a: CHEBI:33365 ! platinum group metal atom [Term] id: CHEBI:33365 name: platinum group metal atom synonym: "PGM" RELATED [ChEBI:] synonym: "Platinmetalle" RELATED [ChEBI:] synonym: "platinoid" RELATED [ChEBI:] synonym: "Platinoide" RELATED [ChEBI:] synonym: "platinum group metal" RELATED [ChEBI:] synonym: "platinum group metals" RELATED [ChEBI:] synonym: "platinum metals" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom [Term] id: CHEBI:33366 name: copper group element atom synonym: "coinage metals" RELATED [ChEBI:] synonym: "copper group element" RELATED [ChEBI:] synonym: "copper group elements" RELATED [ChEBI:] synonym: "group 11 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 ! transition element atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33367 name: darmstadtium synonym: "*" RELATED SMILES [ChEBI:] synonym: "110Ds" RELATED [IUPAC:] synonym: "darmstadtio" RELATED [ChEBI:] synonym: "darmstadtium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ds" RELATED [IUPAC:] synonym: "Ds" RELATED FORMULA [ChEBI:] synonym: "ununnilium" RELATED [IUPAC:] synonym: "Uun" RELATED [IUPAC:] xref: WebElements:Ds "WebElements" is_a: CHEBI:33362 ! nickel group element atom [Term] id: CHEBI:33368 name: roentgenium atom synonym: "*" RELATED SMILES [ChEBI:] synonym: "111Rg" RELATED [IUPAC:] synonym: "Rg" RELATED [IUPAC:] synonym: "Rg" RELATED FORMULA [ChEBI:] synonym: "roentgenio" RELATED [ChEBI:] synonym: "roentgenium" RELATED [ChEBI:] synonym: "Roentgenium" RELATED [ChEBI:] synonym: "roentgenium" EXACT IUPAC_NAME [IUPAC:] synonym: "unununium" RELATED [ChEBI:] synonym: "Uuu" RELATED [ChEBI:] xref: WebElements:Rg "WebElements" is_a: CHEBI:33366 ! copper group element atom [Term] id: CHEBI:33369 name: cerium def: "A lanthanoid atom that has formula Ce." [] synonym: "58Ce" RELATED [IUPAC:] synonym: "[Ce]" RELATED SMILES [ChEBI:] synonym: "Ce" RELATED [IUPAC:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "Cer" RELATED [ChEBI:] synonym: "cerio" RELATED [ChEBI:] synonym: "cerium" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium" EXACT [ChEBI:] synonym: "InChI=1/Ce" RELATED InChI [ChEBI:] synonym: "InChIKey=GWXLDORMOJMVQZ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Zer" RELATED [ChEBI:] xref: ChemIDplus:7440-45-1 "CAS Registry Number" xref: Gmelin:16275 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-45-1 "CAS Registry Number" xref: WebElements:Ce "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33371 name: technetium-99 def: "A technetium atom that has formula Tc." [] synonym: "(99)43Tc" RELATED [IUPAC:] synonym: "(99)Tc" RELATED [IUPAC:] synonym: "[99Tc]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tc/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKLVYJBZJHMRIY-OUBTZVSYER" RELATED InChIKey [ChEBI:] synonym: "Tc" RELATED FORMULA [ChEBI:] synonym: "technetium, isotope of mass 99" RELATED [ChemIDplus:] synonym: "technetium-99" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14133-76-7 "CAS Registry Number" xref: Gmelin:41657 "Gmelin Registry Number" is_a: CHEBI:33353 ! technetium atom [Term] id: CHEBI:33372 name: neodymium atom def: "A lanthanoid atom that has formula Nd." [] synonym: "60Nd" RELATED [IUPAC:] synonym: "[Nd]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Nd" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFYFXOXNSNQGX-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Nd" RELATED [IUPAC:] synonym: "Nd" RELATED FORMULA [ChEBI:] synonym: "neodimio" RELATED [ChEBI:] synonym: "Neodym" RELATED [ChEBI:] synonym: "neodyme" RELATED [ChEBI:] synonym: "neodymium" RELATED [ChEBI:] synonym: "neodymium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-00-8 "CAS Registry Number" xref: Gmelin:16212 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-00-8 "CAS Registry Number" xref: WebElements:Nd "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33373 name: promethium atom def: "A lanthanoid atom that has formula Pm." [] synonym: "61Pm" RELATED [IUPAC:] synonym: "[Pm]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pm" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMWBBYLQSCNPO-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Pm" RELATED [IUPAC:] synonym: "Pm" RELATED FORMULA [ChEBI:] synonym: "promethium" RELATED [ChEBI:] synonym: "Promethium" RELATED [ChEBI:] synonym: "promethium" EXACT IUPAC_NAME [IUPAC:] synonym: "prometio" RELATED [ChEBI:] xref: ChemIDplus:7440-12-2 "CAS Registry Number" xref: Gmelin:16237 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-12-2 "CAS Registry Number" xref: WebElements:Pm "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33374 name: samarium atom def: "A lanthanoid atom that has formula Sm." [] synonym: "62Sm" RELATED [IUPAC:] synonym: "[Sm]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sm" RELATED InChI [ChEBI:] synonym: "InChIKey=KZUNJOHGWZRPMI-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "samario" RELATED [ChEBI:] synonym: "samarium" RELATED [ChEBI:] synonym: "samarium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sm" RELATED [IUPAC:] synonym: "Sm" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7440-19-9 "CAS Registry Number" xref: Gmelin:16301 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-19-9 "CAS Registry Number" xref: WebElements:Sm "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33375 name: gadolinium atom def: "A lanthanoid atom that has formula Gd." [] synonym: "64Gd" RELATED [IUPAC:] synonym: "[Gd]" RELATED SMILES [ChEBI:] synonym: "gadolinio" RELATED [ChEBI:] synonym: "gadolinium" RELATED [ChEBI:] synonym: "gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Gd" RELATED InChI [ChEBI:] synonym: "InChIKey=UIWYJDYFSGRHKR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-54-2 "CAS Registry Number" xref: Gmelin:16286 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-54-2 "CAS Registry Number" xref: WebElements:Gd "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33376 name: terbium atom def: "A lanthanoid atom that has formula Tb." [] synonym: "65Tb" RELATED [IUPAC:] synonym: "[Tb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tb" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCRRIHWUXGPOV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Tb" RELATED [IUPAC:] synonym: "Tb" RELATED FORMULA [ChEBI:] synonym: "terbio" RELATED [ChEBI:] synonym: "terbium" EXACT IUPAC_NAME [IUPAC:] synonym: "terbium" RELATED [ChEBI:] xref: ChemIDplus:7440-27-9 "CAS Registry Number" xref: Gmelin:16311 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-27-9 "CAS Registry Number" xref: WebElements:Tb "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33377 name: dysprosium atom def: "A lanthanoid atom that has formula Dy." [] synonym: "66Dy" RELATED [IUPAC:] synonym: "[Dy]" RELATED SMILES [ChEBI:] synonym: "disprosio" RELATED [ChEBI:] synonym: "Dy" RELATED [IUPAC:] synonym: "Dy" RELATED FORMULA [ChEBI:] synonym: "dysprosium" EXACT IUPAC_NAME [IUPAC:] synonym: "dysprosium" RELATED [ChEBI:] synonym: "InChI=1/Dy" RELATED InChI [ChEBI:] synonym: "InChIKey=KBQHZAAAGSGFKK-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7429-91-6 "CAS Registry Number" xref: Gmelin:16278 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7429-91-6 "CAS Registry Number" xref: WebElements:Dy "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33379 name: erbium def: "A lanthanoid atom that has formula Er." [] synonym: "68Er" RELATED [IUPAC:] synonym: "[Er]" RELATED SMILES [ChEBI:] synonym: "Er" RELATED [IUPAC:] synonym: "Er" RELATED FORMULA [ChEBI:] synonym: "erbio" RELATED [ChEBI:] synonym: "erbium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Er" RELATED InChI [ChEBI:] synonym: "InChIKey=UYAHIZSMUZPPFV-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-52-0 "CAS Registry Number" xref: Gmelin:16280 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-52-0 "CAS Registry Number" xref: WebElements:Er "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33380 name: thulium atom def: "A lanthanoid atom that has formula Tm." [] synonym: "69Tm" RELATED [IUPAC:] synonym: "[Tm]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tm" RELATED InChI [ChEBI:] synonym: "InChIKey=FRNOGLGSGLTDKL-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "thulium" RELATED [ChEBI:] synonym: "thulium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tm" RELATED [ChEBI:] synonym: "Tm" RELATED FORMULA [ChEBI:] synonym: "tulio" RELATED [ChEBI:] xref: ChemIDplus:7440-30-4 "CAS Registry Number" xref: Gmelin:16307 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-30-4 "CAS Registry Number" xref: WebElements:Tm "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33381 name: ytterbium def: "A lanthanoid atom that has formula Yb." [] synonym: "70Yb" RELATED [IUPAC:] synonym: "[Yb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Yb" RELATED InChI [ChEBI:] synonym: "InChIKey=NAWDYIZEMPQZHO-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Yb" RELATED [IUPAC:] synonym: "Yb" RELATED FORMULA [ChEBI:] synonym: "yterbio" RELATED [ChEBI:] synonym: "ytterbium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-64-4 "CAS Registry Number" xref: Gmelin:16320 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-64-4 "CAS Registry Number" xref: WebElements:Yb "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33382 name: lutetium atom def: "A d-block element atom that has formula Lu." [] synonym: "71Lu" RELATED [IUPAC:] synonym: "[Lu]" RELATED SMILES [ChEBI:] synonym: "Cassiopeium" RELATED [ChEBI:] synonym: "cassiopium" RELATED [ChEBI:] synonym: "InChI=1/Lu" RELATED InChI [ChEBI:] synonym: "InChIKey=OHSVLFRHMCKCQY-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Lu" RELATED [IUPAC:] synonym: "Lu" RELATED FORMULA [ChEBI:] synonym: "lutecio" RELATED [ChEBI:] synonym: "lutecium" RELATED [ChEBI:] synonym: "lutetium" EXACT IUPAC_NAME [IUPAC:] synonym: "Lutetium" RELATED [ChEBI:] synonym: "lutetium" RELATED [ChEBI:] xref: ChemIDplus:7439-94-3 "CAS Registry Number" xref: Gmelin:16202 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7439-94-3 "CAS Registry Number" xref: WebElements:Lu "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33384 name: L-serine zwitterion def: "A serine zwitterion that has formula C3H7NO3." [] synonym: "(2S)-2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-YIHAPABYDT" RELATED InChIKey [ChEBI:] synonym: "L-serine zwitterion" EXACT [IUPAC:] is_a: CHEBI:35243 ! serine zwitterion relationship: is_enantiomer_of CHEBI:35247 ! D-serine zwitterion relationship: is_tautomer_of CHEBI:17115 ! L-serine [Term] id: CHEBI:33385 name: thorium def: "An actinoid atom that has formula Th." [] synonym: "90Th" RELATED [IUPAC:] synonym: "[Th]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Th" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSLUVFAKFWKJRC-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Th" RELATED [IUPAC:] synonym: "Th" RELATED FORMULA [ChEBI:] synonym: "thorium" EXACT IUPAC_NAME [IUPAC:] synonym: "torio" RELATED [ChEBI:] xref: ChemIDplus:7440-29-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-29-1 "CAS Registry Number" xref: WebElements:Th "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33386 name: protactinium atom def: "An actinoid atom that has formula Pa." [] synonym: "91Pa" RELATED [IUPAC:] synonym: "[Pa]" RELATED SMILES [ChEBI:] synonym: "brevium" RELATED [ChEBI:] synonym: "InChI=1/Pa" RELATED InChI [ChEBI:] synonym: "InChIKey=XLROVYAPLOFLNU-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Pa" RELATED [IUPAC:] synonym: "Pa" RELATED FORMULA [ChEBI:] synonym: "protactinio" RELATED [ChEBI:] synonym: "protactinium" RELATED [ChEBI:] synonym: "protactinium" EXACT IUPAC_NAME [IUPAC:] synonym: "protoactinium" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7440-13-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-13-3 "CAS Registry Number" xref: WebElements:Pa "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33387 name: neptunium atom def: "An actinoid atom that has formula Np." [] synonym: "93Np" RELATED [IUPAC:] synonym: "[Np]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Np" RELATED InChI [ChEBI:] synonym: "InChIKey=LFNLGNPSGWYGGD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "neptunio" RELATED [ChEBI:] synonym: "neptunium" EXACT IUPAC_NAME [IUPAC:] synonym: "neptunium" RELATED [ChEBI:] synonym: "Np" RELATED [IUPAC:] synonym: "Np" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7439-99-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-99-8 "CAS Registry Number" xref: WebElements:Np "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33388 name: plutonium atom def: "An actinoid atom that has formula Pu." [] synonym: "94Pu" RELATED [IUPAC:] synonym: "[Pu]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pu" RELATED InChI [ChEBI:] synonym: "InChIKey=OYEHPCDNVJXUIW-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "plutonio" RELATED [ChEBI:] synonym: "plutonium" RELATED [ChEBI:] synonym: "plutonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pu" RELATED [ChEBI:] synonym: "Pu" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7440-07-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-07-5 "CAS Registry Number" xref: WebElements:Pu "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33389 name: americium atom def: "An actinoid atom that has formula Am." [] synonym: "95Am" RELATED [IUPAC:] synonym: "[Am]" RELATED SMILES [ChEBI:] synonym: "Am" RELATED [IUPAC:] synonym: "Am" RELATED FORMULA [ChEBI:] synonym: "americio" RELATED [ChEBI:] synonym: "americium" RELATED [ChEBI:] synonym: "Americium" RELATED [ChEBI:] synonym: "americium" EXACT IUPAC_NAME [IUPAC:] synonym: "Amerizium" RELATED [ChEBI:] synonym: "InChI=1/Am" RELATED InChI [ChEBI:] synonym: "InChIKey=LXQXZNRPTYVCNG-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-35-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-35-9 "CAS Registry Number" xref: WebElements:Am "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33390 name: curium atom def: "An actinoid atom that has formula Cm." [] synonym: "96Cm" RELATED [IUPAC:] synonym: "[Cm]" RELATED SMILES [ChEBI:] synonym: "Cm" RELATED [IUPAC:] synonym: "Cm" RELATED FORMULA [ChEBI:] synonym: "curio" RELATED [ChEBI:] synonym: "curium" RELATED [ChEBI:] synonym: "curium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Cm" RELATED InChI [ChEBI:] synonym: "InChIKey=NIWWFAAXEMMFMS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-51-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-51-9 "CAS Registry Number" xref: WebElements:Cm "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33391 name: berkelium atom def: "An actinoid atom that has formula Bk." [] synonym: "97Bk" RELATED [IUPAC:] synonym: "[Bk]" RELATED SMILES [ChEBI:] synonym: "berkelio" RELATED [ChEBI:] synonym: "berkelium" RELATED [ChEBI:] synonym: "Berkelium" RELATED [ChEBI:] synonym: "berkelium" EXACT IUPAC_NAME [IUPAC:] synonym: "Bk" RELATED [ChEBI:] synonym: "Bk" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Bk" RELATED InChI [ChEBI:] synonym: "InChIKey=PWVKJRSRVJTHTR-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-40-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-40-6 "CAS Registry Number" xref: WebElements:Bk "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33392 name: californium atom def: "An actinoid atom that has formula Cf." [] synonym: "98Cf" RELATED [ChEBI:] synonym: "[Cf]" RELATED SMILES [ChEBI:] synonym: "californio" RELATED [ChEBI:] synonym: "californium" RELATED [ChEBI:] synonym: "californium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cf" RELATED [IUPAC:] synonym: "Cf" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cf" RELATED InChI [ChEBI:] synonym: "InChIKey=HGLDOAKPQXAFKI-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Kalifornium" RELATED [ChEBI:] xref: ChemIDplus:7440-71-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-71-3 "CAS Registry Number" xref: WebElements:Cf "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33393 name: einsteinium atom def: "An actinoid atom that has formula Es." [] synonym: "99Es" RELATED [IUPAC:] synonym: "[Es]" RELATED SMILES [ChEBI:] synonym: "einsteinio" RELATED [ChEBI:] synonym: "einsteinium" RELATED [ChEBI:] synonym: "einsteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Es" RELATED [IUPAC:] synonym: "Es" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Es" RELATED InChI [ChEBI:] synonym: "InChIKey=CKBRQZNRCSJHFT-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7429-92-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7429-92-7 "CAS Registry Number" xref: WebElements:Es "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33394 name: fermium def: "An actinoid atom that has formula Fm." [] synonym: "100Fm" RELATED [IUPAC:] synonym: "[Fm]" RELATED SMILES [ChEBI:] synonym: "fermio" RELATED [ChEBI:] synonym: "fermium" EXACT IUPAC_NAME [IUPAC:] synonym: "Fm" RELATED [IUPAC:] synonym: "Fm" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Fm" RELATED InChI [ChEBI:] synonym: "InChIKey=MIORUQGGZCBUGO-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-72-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-72-4 "CAS Registry Number" xref: WebElements:Fm "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33395 name: mendelevium atom def: "An actinoid atom that has formula Md." [] synonym: "101Md" RELATED [IUPAC:] synonym: "[Md]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Md" RELATED InChI [ChEBI:] synonym: "InChIKey=MQVSLOYRCXQRPM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Md" RELATED [IUPAC:] synonym: "Md" RELATED FORMULA [ChEBI:] synonym: "mendelevio" RELATED [ChEBI:] synonym: "mendelevium" EXACT IUPAC_NAME [IUPAC:] synonym: "mendelevium" RELATED [ChEBI:] synonym: "Mendelevium" RELATED [ChEBI:] synonym: "unnilunium" RELATED [IUPAC:] synonym: "Unu" RELATED [IUPAC:] xref: ChemIDplus:7440-11-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-11-1 "CAS Registry Number" xref: WebElements:Md "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33396 name: nobelium def: "An actinoid atom that has formula No." [] synonym: "102No" RELATED [IUPAC:] synonym: "[No]" RELATED SMILES [ChEBI:] synonym: "InChI=1/No" RELATED InChI [ChEBI:] synonym: "InChIKey=ORQBXQOJMQIAOY-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "No" RELATED [IUPAC:] synonym: "No" RELATED FORMULA [ChEBI:] synonym: "nobelio" RELATED [ChEBI:] synonym: "nobelium" EXACT [ChEBI:] synonym: "Nobelium" EXACT [ChEBI:] synonym: "nobelium" EXACT IUPAC_NAME [IUPAC:] synonym: "Unb" RELATED [IUPAC:] synonym: "unnilbium" RELATED [IUPAC:] xref: ChemIDplus:10028-14-5 "CAS Registry Number" xref: NIST Chemistry WebBook:10028-14-5 "CAS Registry Number" xref: WebElements:No "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33397 name: lawrencium atom def: "A d-block element atom that has formula Lr." [] synonym: "103Lr" RELATED [IUPAC:] synonym: "[Lr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Lr" RELATED InChI [ChEBI:] synonym: "InChIKey=CNQCVBJFEGMYDW-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "laurencio" RELATED [ChEBI:] synonym: "lawrencio" RELATED [ChEBI:] synonym: "lawrencium" EXACT IUPAC_NAME [IUPAC:] synonym: "lawrencium" RELATED [ChEBI:] synonym: "Lr" RELATED [IUPAC:] synonym: "Lr" RELATED FORMULA [ChEBI:] synonym: "unniltrium" RELATED [IUPAC:] synonym: "Unt" RELATED [IUPAC:] xref: ChemIDplus:22537-19-5 "CAS Registry Number" xref: WebElements:Lr "WebElements" is_a: CHEBI:33320 ! actinoid atom is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33398 name: platinum(3+) def: "An elemental platinum that has formula Pt." [] synonym: "[Pt+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FTDZDYKQOAOCRU-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "platinum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "Pt(3+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:251430 "Gmelin Registry Number" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:49202 ! elemental platinum [Term] id: CHEBI:33400 name: platinum(0) def: "An elemental platinum that has formula Pt." [] synonym: "[Pt]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt" RELATED InChI [ChEBI:] synonym: "InChIKey=BASFCYQUMIYNBI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "platinum" RELATED [IUPAC:] synonym: "platinum black" RELATED [NIST Chemistry WebBook:] synonym: "platinum metal" RELATED [NIST Chemistry WebBook:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "Pt(0)" RELATED [ChEBI:] synonym: "Ptn" RELATED [IUPAC:] xref: Gmelin:8862 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-06-4 "CAS Registry Number" is_a: CHEBI:49202 ! elemental platinum [Term] id: CHEBI:33401 name: cyclotetrasulfur def: "A tetraatomic sulfur that has formula S4." [] synonym: "InChI=1/S4/c1-2-4-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWWQJUISNMIVLJ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "S1SSS1" RELATED SMILES [ChEBI:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "tetrasulfur" RELATED [NIST Chemistry WebBook:] synonym: "tetrathietane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:19269-85-3 "CAS Registry Number" xref: Gmelin:25882 "Gmelin Registry Number" is_a: CHEBI:33414 ! tetraatomic sulfur [Term] id: CHEBI:33402 name: sulfur oxoacid synonym: "oxoacids of sulfur" RELATED [ChEBI:] synonym: "sulfur oxoacids" RELATED [ChEBI:] is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:33484 ! chalcogen oxoacid [Term] id: CHEBI:33403 name: elemental sulfur is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:33259 ! homoatomic molecular entity [Term] id: CHEBI:33404 name: 3-hydroxypropionic acid alt_id: CHEBI:1553 alt_id: CHEBI:20071 alt_id: CHEBI:40000 synonym: "3-HYDROXY-PROPANOIC ACID" RELATED [PDBeChem:] synonym: "3-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropionic acid" EXACT [KEGG COMPOUND:] synonym: "beta-hydroxypropionic acid" RELATED [ChemIDplus:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydracrylic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ALRHLSYJTWAHJZ-JSWHHWTPCB" RELATED InChIKey [ChEBI:] synonym: "OCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:773806 "Beilstein Registry Number" xref: ChemIDplus:503-66-2 "CAS Registry Number" xref: Gmelin:26307 "Gmelin Registry Number" xref: KEGG COMPOUND:503-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C01013 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050003 "LIPID MAPS instance" xref: PDBeChem:3OH "PDBeChem" relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:16510 ! 3-hydroxypropionate [Term] id: CHEBI:33405 name: hydracid def: "A hydracid is a compound which contains hydrogen that is not bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] synonym: "hydracid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydracids" RELATED [ChEBI:] is_a: CHEBI:33608 ! hydrogen molecular entity relationship: has_role CHEBI:39141 ! Bronsted acid [Term] id: CHEBI:33406 name: organoarsenic compound synonym: "organoarsenic compound" EXACT [ChEBI:] synonym: "organoarsenic compounds" RELATED [ChEBI:] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:33407 name: arsenic oxoacid synonym: "arsenic oxoacid" EXACT [ChEBI:] synonym: "arsenic oxoacids" RELATED [ChEBI:] synonym: "oxoacids of arsenic" RELATED [ChEBI:] is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:33408 ! pnictogen oxoacid [Term] id: CHEBI:33408 name: pnictogen oxoacid synonym: "pnictogen oxoacids" RELATED [ChEBI:] is_a: CHEBI:24833 ! oxoacid is_a: CHEBI:33302 ! pnictogen molecular entity [Term] id: CHEBI:33409 name: methylarsonate(1-) def: "An organoarsonic acid anion that has formula CH4AsO3." [] synonym: "[As(CH3)O2(OH)](-)" RELATED [ChEBI:] synonym: "C[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH4AsO3" RELATED FORMULA [ChEBI:] synonym: "hydrogen methylarsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1/fCH4AsO3/h3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPPRTNMGCREIM-KJGAKXHLCR" RELATED InChIKey [ChEBI:] synonym: "MeAsO2(OH)(-)" RELATED [ChEBI:] is_a: CHEBI:50956 ! organoarsonic acid anion relationship: is_conjugate_acid_of CHEBI:16005 ! methylarsonate(2-) relationship: is_conjugate_base_of CHEBI:29852 ! methylarsonic acid [Term] id: CHEBI:33410 name: arsonite(1-) def: "An arsenic oxoanion that has formula AsH2O2." [] synonym: "[AsHO(OH)](-)" RELATED [IUPAC:] synonym: "[H][As](O)[O-]" RELATED SMILES [ChEBI:] synonym: "AsH2O2" RELATED FORMULA [ChEBI:] synonym: "hydridohydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen arsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH2O2/c2-1-3/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGFRDTAHDQVRFS-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:35776 ! arsenic oxoanion relationship: is_conjugate_acid_of CHEBI:29753 ! arsonite(2-) relationship: is_conjugate_base_of CHEBI:29847 ! arsonous acid [Term] id: CHEBI:33411 name: monoatomic sulfur synonym: "atomic sulfur" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33403 ! elemental sulfur [Term] id: CHEBI:33412 name: diatomic sulfur synonym: "S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 ! elemental sulfur [Term] id: CHEBI:33413 name: triatomic sulfur synonym: "S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 ! elemental sulfur [Term] id: CHEBI:33414 name: tetraatomic sulfur synonym: "S4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 ! elemental sulfur [Term] id: CHEBI:33415 name: elemental carbon synonym: "carbon" RELATED [ChemIDplus:] xref: ChemIDplus:7440-44-0 "CAS Registry Number" xref: Gmelin:8868 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-44-0 "CAS Registry Number" xref: NIST Chemistry WebBook:82600-58-6 "CAS Registry Number" is_a: CHEBI:33259 ! homoatomic molecular entity is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33416 name: fullerene def: "A compound composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings. The term has been broadened to include any closed cage structure consisting entirely of three-coordinate carbon atoms." [] synonym: "fulereno" RELATED [ChEBI:] synonym: "fulerenos" RELATED [ChEBI:] synonym: "Fulleren" RELATED [ChEBI:] synonym: "fullerene" EXACT [IUPAC:] synonym: "fullerenes" EXACT IUPAC_NAME [IUPAC:] synonym: "fullereno" RELATED [IUPAC:] synonym: "fullerenos" RELATED [IUPAC:] is_a: CHEBI:33415 ! elemental carbon is_a: CHEBI:33640 ! polycyclic cage [Term] id: CHEBI:33417 name: diamond def: "An allotropic form of the element carbon with cubic structure which is thermodynamically stable at pressures above 6 GPa at room temperature and metastable at atmospheric pressure. At low pressures diamond converts rapidly to graphite at temperatures above 1900 K in an inert atmosphere. The chemical bonding between the carbon atoms is covalent with sp(3) hybridization." [] synonym: "*[C@]12C[C@H]3C[C@@]45C[C@]67C[C@H]8C[C@@H]9[C@H]%10[C@@H]%11[C@H]%12[C@@H]%13C[C@@H]%14C[C@]%12%12C[C@@]%10(C8)[C@H]6[C@@]68[C@@H]%12[C@]%10(C%14)C[C@@](C3)([C@H]1[C@@H]([C@H]%13%10)[C@@]%116[C@@H]([C@H]79)[C@H]24)[C@@H]58" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon(cF8)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cn" RELATED [IUPAC:] synonym: "Diamant" RELATED [ChEBI:] synonym: "diamond" EXACT [NIST Chemistry WebBook:] xref: ChemIDplus:7782-40-3 "CAS Registry Number" xref: Gmelin:13847 "Gmelin Registry Number" xref: Gmelin:15667 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-40-3 "CAS Registry Number" is_a: CHEBI:33415 ! elemental carbon is_a: CHEBI:46730 ! native element mineral [Term] id: CHEBI:33418 name: graphite def: "An allotropic form of the element carbon consisting of layers of hexagonally arranged carbon atoms in a planar condensed ring system (graphene layers). The layers are stacked parallel to each other in a three-dimensional crystalline long-range order. There are two allotropic forms with different stacking arrangements, hexagonal and rhombohedral. The chemical bonds within the layers are covalent with sp(2) hybridization and with a C--C distance of 141.7 pm. The weak bonds between the layers are metallic with a strength comparable to van der Waals bonding only." [] synonym: "*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45" RELATED SMILES [ChEBI:] synonym: "black lead" RELATED [ChemIDplus:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "Cn" RELATED [IUPAC:] synonym: "Graphit" RELATED [ChEBI:] synonym: "graphite" EXACT IUPAC_NAME [IUPAC:] synonym: "mineral carbon" RELATED [NIST Chemistry WebBook:] synonym: "Plumbago" RELATED [ChemIDplus:] xref: ChemIDplus:7782-42-5 "CAS Registry Number" xref: Gmelin:22250 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12751-41-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-42-5 "CAS Registry Number" is_a: CHEBI:33415 ! elemental carbon is_a: CHEBI:46730 ! native element mineral relationship: has_part CHEBI:36973 ! graphene [Term] id: CHEBI:33419 name: monoatomic carbon synonym: "atomic carbon" RELATED [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33415 ! elemental carbon [Term] id: CHEBI:33420 name: diatomic carbon synonym: "C2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33415 ! elemental carbon [Term] id: CHEBI:33421 name: barban def: "A carbamate ester that has formula C11H9Cl2NO2." [] synonym: "4-chloro-2-butynyl 3-chlorophenylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "4-chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chlorobut-2-ynyl 3-chlorophenylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "C11H9Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "ClCC#CCOC(=O)Nc1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCOQHIWZJUDQIC-YHMJCDSICI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101-27-9 "CAS Registry Number" xref: ChemIDplus:2376181 "Beilstein Registry Number" xref: NIST Chemistry WebBook:101-27-9 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:52496 ! phenylcarbamic acid relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:33422 name: monoatomic pentacation synonym: "[*+5]" RELATED SMILES [ChEBI:] synonym: "monoatomic pentacation" EXACT [ChEBI:] synonym: "monoatomic pentacations" RELATED [ChEBI:] is_a: CHEBI:25430 ! monoatomic polycation [Term] id: CHEBI:33423 name: monoatomic hexacation synonym: "[*+6]" RELATED SMILES [ChEBI:] synonym: "monoatomic hexacation" EXACT [ChEBI:] synonym: "monoatomic hexacations" RELATED [ChEBI:] is_a: CHEBI:25430 ! monoatomic polycation [Term] id: CHEBI:33424 name: sulfur oxoacid derivative synonym: "sulfur oxoacid derivative" EXACT [ChEBI:] synonym: "sulfur oxoacid derivatives" RELATED [ChEBI:] is_a: CHEBI:33241 ! oxoacid derivative [Term] id: CHEBI:33425 name: halogen oxoacid synonym: "halogen oxoacid" EXACT [ChEBI:] synonym: "halogen oxoacids" RELATED [ChEBI:] is_a: CHEBI:24471 ! halogen molecular entity is_a: CHEBI:24833 ! oxoacid [Term] id: CHEBI:33426 name: chlorine oxoacid synonym: "chlorine oxoacid" EXACT [ChEBI:] synonym: "chlorine oxoacids" RELATED [ChEBI:] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33425 ! halogen oxoacid relationship: is_conjugate_acid_of CHEBI:33437 ! chlorine oxoanion [Term] id: CHEBI:33427 name: bromine oxoacid synonym: "bromine oxoacid" EXACT [ChEBI:] synonym: "bromine oxoacids" RELATED [ChEBI:] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:33425 ! halogen oxoacid [Term] id: CHEBI:33428 name: iodine oxoacid synonym: "iodine oxoacid" EXACT [ChEBI:] synonym: "iodine oxoacids" RELATED [ChEBI:] is_a: CHEBI:24860 ! iodine molecular entity is_a: CHEBI:33425 ! halogen oxoacid [Term] id: CHEBI:33429 name: monoatomic monoanion synonym: "[*-]" RELATED SMILES [ChEBI:] synonym: "monoatomic monoanions" RELATED [ChEBI:] is_a: CHEBI:23905 ! monoatomic anion is_a: CHEBI:36830 ! monoanion [Term] id: CHEBI:33430 name: uranium halide synonym: "uranium halide" EXACT [ChEBI:] synonym: "uranium halides" RELATED [ChEBI:] is_a: CHEBI:37587 ! uranium coordination entity [Term] id: CHEBI:33431 name: elemental chlorine is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33434 ! elemental halogen [Term] id: CHEBI:33432 name: monoatomic chlorine synonym: "atomic chlorine" RELATED [ChEBI:] synonym: "Cl" RELATED FORMULA [ChEBI:] is_a: CHEBI:33431 ! elemental chlorine is_a: CHEBI:33433 ! monoatomic halogen [Term] id: CHEBI:33433 name: monoatomic halogen synonym: "monoatomic halogens" RELATED [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity [Term] id: CHEBI:33434 name: elemental halogen synonym: "elemental halogen" EXACT [ChEBI:] synonym: "elemental halogens" RELATED [ChEBI:] is_a: CHEBI:33259 ! homoatomic molecular entity [Term] id: CHEBI:33435 name: diatomic chlorine synonym: "Cl2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33431 ! elemental chlorine [Term] id: CHEBI:33437 name: chlorine oxoanion synonym: "chlorine oxoanion" EXACT [ChEBI:] synonym: "chlorine oxoanions" RELATED [ChEBI:] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33443 ! halogen oxoanion relationship: is_conjugate_base_of CHEBI:33426 ! chlorine oxoacid [Term] id: CHEBI:33439 name: 3-iodophenol alt_id: CHEBI:290759 def: "An iodophenol that has formula C6H5IO." [] synonym: "3-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Jodphenol" RELATED [ChemIDplus:] synonym: "C6H5IO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXTKWBZFNQHAAO-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "m-hydroxyiodobenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "m-Jodphenol" RELATED [ChEBI:] synonym: "Oc1cccc(I)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:2039304 "Beilstein Registry Number" xref: ChemIDplus:626-02-8 "CAS Registry Number" xref: NIST Chemistry WebBook:626-02-8 "CAS Registry Number" is_a: CHEBI:24863 ! iodophenol [Term] id: CHEBI:33440 name: (R)-S-adenosyl-L-methionine def: "A S-adenosyl-L-methionine that has formula C15H23N6O5S." [] synonym: "(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1/fC15H23N6O5S/h24H,17H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFKEPWMEQBLKI-VXPBTMBJDH" RELATED InChIKey [ChEBI:] xref: Beilstein:9671724 "Beilstein Registry Number" is_a: CHEBI:15414 ! S-adenosyl-L-methionine [Term] id: CHEBI:33441 name: cycloalkyl group def: "A univalent group derived from cycloalkane by removal of a hydrogen atom from a ring carbon atom." [] synonym: "cycloalkyl group" EXACT [IUPAC:] synonym: "cycloalkyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe cycloalkyle" RELATED [IUPAC:] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:23453 ! cycloalkane [Term] id: CHEBI:33442 name: (S)-S-adenosyl-L-methionine def: "A S-adenosyl-L-methionine that has formula C15H23N6O5S." [] synonym: "(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1/fC15H23N6O5S/h24H,17H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFKEPWMEQBLKI-JPLSMZHQDD" RELATED InChIKey [ChEBI:] synonym: "S-ADENOSYLMETHIONINE" RELATED [PDBeChem:] xref: Beilstein:9671725 "Beilstein Registry Number" xref: PDBeChem:SAM "PDBeChem" is_a: CHEBI:15414 ! S-adenosyl-L-methionine [Term] id: CHEBI:33443 name: halogen oxoanion synonym: "halogen oxoanion" EXACT [ChEBI:] synonym: "halogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:24471 ! halogen molecular entity is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:33444 name: bromine oxoanion synonym: "bromine oxoanion" EXACT [ChEBI:] synonym: "bromine oxoanions" RELATED [ChEBI:] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:33443 ! halogen oxoanion [Term] id: CHEBI:33445 name: iodine oxoanion synonym: "iodine oxoanion" EXACT [ChEBI:] synonym: "iodine oxoanions" RELATED [ChEBI:] is_a: CHEBI:24860 ! iodine molecular entity is_a: CHEBI:33443 ! halogen oxoanion [Term] id: CHEBI:33446 name: orthoperiodate(1-) def: "An orthoperiodate ion that has formula H4IO6." [] synonym: "[IO2(OH)4](-)" RELATED [IUPAC:] synonym: "H4IO6" RELATED FORMULA [ChEBI:] synonym: "H4IO6(-)" RELATED [IUPAC:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-1/fH4IO6/h2-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-BHRKADBRCB" RELATED InChIKey [ChEBI:] synonym: "OI(O)(O)(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "tetrahydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxidodioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:240144 "Gmelin Registry Number" is_a: CHEBI:35775 ! orthoperiodate ion relationship: is_conjugate_acid_of CHEBI:33448 ! orthoperiodate(2-) relationship: is_conjugate_base_of CHEBI:29150 ! orthoperiodic acid [Term] id: CHEBI:33447 name: phospho sugar alt_id: CHEBI:15132 alt_id: CHEBI:25406 alt_id: CHEBI:26086 alt_id: CHEBI:9320 synonym: "monosaccharide phosphates" RELATED [ChEBI:] synonym: "phospho sugar" EXACT [ChEBI:] synonym: "phospho sugars" RELATED [ChEBI:] synonym: "phosphosugar" RELATED [ChEBI:] synonym: "phosphosugars" RELATED [ChEBI:] synonym: "sugar phosphate" RELATED [UniProt:] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:33448 name: orthoperiodate(2-) def: "An orthoperiodate ion that has formula H3IO6." [] synonym: "[IO3(OH)3](2-)" RELATED [IUPAC:] synonym: "H3IO6" RELATED FORMULA [ChEBI:] synonym: "H3IO6(2-)" RELATED [IUPAC:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-2/fH3IO6/h2-4H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-HJEYCOIGCT" RELATED InChIKey [ChEBI:] synonym: "OI(O)(O)([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "trihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidotrioxidoiodate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:141967 "Gmelin Registry Number" is_a: CHEBI:35775 ! orthoperiodate ion relationship: is_conjugate_acid_of CHEBI:33449 ! orthoperiodate(3-) relationship: is_conjugate_base_of CHEBI:33446 ! orthoperiodate(1-) [Term] id: CHEBI:33449 name: orthoperiodate(3-) def: "An orthoperiodate ion that has formula H2IO6." [] synonym: "[IO4(OH)2](3-)" RELATED [IUPAC:] synonym: "dihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidotetraoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2IO6" RELATED FORMULA [ChEBI:] synonym: "H2IO6(3-)" RELATED [IUPAC:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-3/fH2IO6/h2-3H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-BSINUQBCCC" RELATED InChIKey [ChEBI:] synonym: "OI(O)([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:324807 "Gmelin Registry Number" is_a: CHEBI:35775 ! orthoperiodate ion relationship: is_conjugate_acid_of CHEBI:33450 ! orthoperiodate(4-) relationship: is_conjugate_base_of CHEBI:33448 ! orthoperiodate(2-) [Term] id: CHEBI:33450 name: orthoperiodate(4-) def: "An orthoperiodate ion that has formula HIO6." [] synonym: "[IO5(OH)](4-)" RELATED [IUPAC:] synonym: "HIO6" RELATED FORMULA [ChEBI:] synonym: "HIO6(4-)" RELATED [IUPAC:] synonym: "hydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidopentaoxidoiodate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4/fHIO6/h2H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLXDPFBEPBAQB-ZIAZYVRICL" RELATED InChIKey [ChEBI:] synonym: "OI([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:324809 "Gmelin Registry Number" is_a: CHEBI:35775 ! orthoperiodate ion relationship: is_conjugate_acid_of CHEBI:29227 ! orthoperiodate(5-) relationship: is_conjugate_base_of CHEBI:33449 ! orthoperiodate(3-) [Term] id: CHEBI:33451 name: allylic group def: "The group CH2=CHCH2- (allyl) and derivatives formed by substitution." [] synonym: "allylic group" EXACT [IUPAC:] synonym: "allylic groups" EXACT IUPAC_NAME [IUPAC:] synonym: "allylic groups" RELATED [ChEBI:] synonym: "groupe allylique" RELATED [IUPAC:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:33452 name: benzylic group def: "Arylmethyl groups and derivatives formed by substitution: ArCR2-." [] synonym: "benzylic group" EXACT [IUPAC:] synonym: "benzylic groups" RELATED [ChEBI:] synonym: "benzylic groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe benzylique" RELATED [IUPAC:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:33453 name: organic heterocyclyl group def: "A univalent group formed by removing a hydrogen atom from any ring atom of an organic heterocyclic compound." [] synonym: "organic heterocyclyl groups" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group is_a: CHEBI:48271 ! heterocyclyl group relationship: is_substituent_group_from CHEBI:24532 ! organic heterocyclic compound [Term] id: CHEBI:33455 name: nitrogen oxoacid synonym: "nitrogen oxoacids" RELATED [ChEBI:] synonym: "oxoacids of nitrogen" RELATED [ChEBI:] is_a: CHEBI:33408 ! pnictogen oxoacid is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:33456 name: organoheteryl group def: "A univalent group containing carbon which has its free valence at an atom other than carbon." [] synonym: "groupe organoheteryle" RELATED [IUPAC:] synonym: "grupo organoheterilo" RELATED [IUPAC:] synonym: "grupos organoheterilo" RELATED [IUPAC:] synonym: "organoelement group" RELATED [IUPAC:] synonym: "organoheteryl group" EXACT [IUPAC:] synonym: "organoheteryl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51447 ! organic univalent group [Term] id: CHEBI:33457 name: phosphorus oxoacid def: "A pnictogen oxoacid which contains phosphorus and oxygen, at least one hydrogen atom bound to oxygen, and forms an ion by the loss of one or more protons." [] synonym: "oxoacids of phosphorus" RELATED [ChEBI:] synonym: "Oxosaeure des Phosphors" RELATED [ChEBI:] synonym: "phosphorus oxoacid" EXACT [ChEBI:] synonym: "phosphorus oxoacids" RELATED [ChEBI:] is_a: CHEBI:33408 ! pnictogen oxoacid is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives [Term] id: CHEBI:33458 name: nitrogen oxoanion synonym: "nitrogen oxoanion" EXACT [ChEBI:] synonym: "nitrogen oxoanions" RELATED [ChEBI:] synonym: "oxoanions of nitrogen" RELATED [ChEBI:] is_a: CHEBI:33459 ! pnictogen oxoanion is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:33459 name: pnictogen oxoanion synonym: "pnictogen oxoanion" EXACT [ChEBI:] synonym: "pnictogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:33302 ! pnictogen molecular entity is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:33461 name: phosphorus oxoanion synonym: "oxoanions of phosphorus" RELATED [ChEBI:] synonym: "phosphorus oxoanion" EXACT [ChEBI:] synonym: "phosphorus oxoanions" RELATED [ChEBI:] is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:33459 ! pnictogen oxoanion [Term] id: CHEBI:33462 name: phosphonate(1-) def: "A phosphorus oxoanion that has formula H2O3P." [] synonym: "[H]OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[PHO2(OH)](-)" RELATED [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "hydridohydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen phosphonate" RELATED [IUPAC:] synonym: "hydrogenphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1/fH2O3P/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABLZXFCXXLZCGV-UAARKIRCCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_acid_of CHEBI:16215 ! phosphonate(2-) relationship: is_conjugate_base_of CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:33463 name: diphosphonate(1-) def: "A phosphorus oxoanion that has formula H3O5P2." [] synonym: "[(OH)P(H)(O)OP(H)(O)2](-)" RELATED [ChEBI:] synonym: "[H]P(O)(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "H3O5P2" RELATED FORMULA [ChEBI:] synonym: "HP2H2O5(-)" RELATED [IUPAC:] synonym: "hydrogen diphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1/fH3O5P2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRLCLUYWUNEEH-DOZGUMBTCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_acid_of CHEBI:29262 ! diphosphonate(2-) relationship: is_conjugate_base_of CHEBI:29205 ! diphosphonic acid [Term] id: CHEBI:33464 name: elemental phosphorus is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:33465 ! elemental pnictogen [Term] id: CHEBI:33465 name: elemental pnictogen synonym: "elemental pnictogen" EXACT [ChEBI:] synonym: "elemental pnictogens" RELATED [ChEBI:] is_a: CHEBI:33259 ! homoatomic molecular entity is_a: CHEBI:33302 ! pnictogen molecular entity [Term] id: CHEBI:33466 name: monoatomic phosphorus synonym: "atomic phosphorus" RELATED [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33464 ! elemental phosphorus [Term] id: CHEBI:33467 name: phosphorus(1+) def: "A monoatomic phosphorus that has formula P." [] synonym: "[P+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTFMSLKBXSATDG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "P(+)" RELATED [IUPAC:] synonym: "phosphorus cation" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:15200 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16427-80-8 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33466 ! monoatomic phosphorus [Term] id: CHEBI:33468 name: phosphide(3-) def: "A monoatomic phosphorus that has formula P." [] synonym: "[P-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZTWZIMSKAGPSB-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "P(-)" RELATED [IUPAC:] synonym: "phosphanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphide" RELATED [ChemIDplus:] synonym: "phosphide(3-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:22569-71-7 "CAS Registry Number" xref: Gmelin:16414 "Gmelin Registry Number" is_a: CHEBI:33466 ! monoatomic phosphorus [Term] id: CHEBI:33469 name: phosphide(1-) def: "A monoatomic phosphorus that has formula P." [] synonym: "[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FFZANLXOAFSSGC-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "P(-)" RELATED [IUPAC:] synonym: "phosphide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus anion" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:16050-72-9 "CAS Registry Number" is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:33466 ! monoatomic phosphorus [Term] id: CHEBI:3347 name: candesartan def: "A benzimidazolecarboxylic acid that has formula C24H20N6O3." [] synonym: "2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid" RELATED [ChemIDplus:] synonym: "2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPAC:] synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPHAR:] synonym: "Blopress" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C24H20N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "CV-11974" RELATED [ChemIDplus:] synonym: "InChI=1/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/f/h26,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTQMVQVXFRQIKW-NEQLIHFBCV" RELATED InChIKey [ChEBI:] xref: Beilstein:6377719 "Beilstein Registry Number" xref: ChemIDplus:139481-59-7 "CAS Registry Number" xref: DrugBank:DB00796 "DrugBank" xref: KEGG COMPOUND:139481-59-7 "CAS Registry Number" xref: KEGG COMPOUND:C07468 "KEGG COMPOUND" xref: KEGG DRUG:D00522 "KEGG DRUG" xref: Patent:EP459136 "Patent" xref: Patent:US5196444 "Patent" is_a: CHEBI:35688 ! benzimidazolecarboxylic acid is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:33470 name: heteroaryl group def: "A heterocyclyl group derived from a heteroarene by removal of a hydrogen atom from any ring atom." [] synonym: "groupe hetaryle" RELATED [IUPAC:] synonym: "groupe heteroaryle" RELATED [IUPAC:] synonym: "grupo hetarilo" RELATED [IUPAC:] synonym: "grupo heteroarilo" RELATED [IUPAC:] synonym: "grupos hetarilo" RELATED [IUPAC:] synonym: "grupos heteroarilo" RELATED [IUPAC:] synonym: "hetaryl group" RELATED [ChEBI:] synonym: "hetaryl groups" RELATED [IUPAC:] synonym: "heteroaryl group" EXACT IUPAC_NAME [IUPAC:] synonym: "heteroaryl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33453 ! organic heterocyclyl group relationship: is_substituent_group_from CHEBI:33833 ! heteroarene [Term] id: CHEBI:33471 name: hydrocarbylene group def: "A bivalent group formed by removing two hydrogen atoms from a hydrocarbon, the free valencies of which are not engaged in a double bond." [] synonym: "groupe hydrocarbylene" RELATED [IUPAC:] synonym: "grupo hidrocarbileno" RELATED [IUPAC:] synonym: "grupos hidrocarbileno" RELATED [IUPAC:] synonym: "hydrocarbylene group" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrocarbylene groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51422 ! organodiyl group relationship: is_substituent_group_from CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:33472 name: diphosphorus def: "A diatomic phosphorus that has formula P2." [] synonym: "diphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/P2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FOBPTJZYDGNHLR-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "P#P" RELATED [ChEBI:] synonym: "P#P" RELATED SMILES [ChEBI:] synonym: "P2" RELATED [IUPAC:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "phosphorus dimer" RELATED [NIST Chemistry WebBook:] xref: Gmelin:1400241 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12185-09-0 "CAS Registry Number" is_a: CHEBI:33475 ! diatomic phosphorus [Term] id: CHEBI:33473 name: hydrocarbylidene group def: "A divalent group, R2C=, formed by removing two hydrogen atoms from the same carbon atom of a hydrocarbon, the free valencies of which are engaged in a double bond." [] synonym: "groupe hydrocarbylidene" RELATED [IUPAC:] synonym: "grupo hidrocarbilideno" RELATED [IUPAC:] synonym: "grupos hidrocarbilideno" RELATED [IUPAC:] synonym: "hydrocarbylidene group" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrocarbylidene groups" EXACT IUPAC_NAME [IUPAC:] synonym: "R2C=" RELATED [IUPAC:] is_a: CHEBI:51422 ! organodiyl group relationship: is_substituent_group_from CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:33474 name: hydrocarbylidyne group def: "Trivalent groups, RC#, formed by removing three hydrogen atoms from the same carbon atom of a hydrocarbon, the free valencies of which are engaged in a triple bond." [] synonym: "groupe hydrocarbylidyne" RELATED [IUPAC:] synonym: "hydrocarbylidyne group" EXACT [IUPAC:] synonym: "hydrocarbylidyne groups" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrocarbylidyne groups" RELATED [ChEBI:] synonym: "RC#" RELATED [IUPAC:] is_a: CHEBI:33247 ! organic group relationship: is_substituent_group_from CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:33475 name: diatomic phosphorus synonym: "P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33464 ! elemental phosphorus [Term] id: CHEBI:33476 name: diphosphorus(.1+) def: "A diatomic phosphorus that has formula P2." [] synonym: "diphosphorus(.1+)" EXACT [ChEBI:] synonym: "diphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/P2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQBFINVLXKPNU-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "P#[P+]" RELATED SMILES [ChEBI:] synonym: "P#P(.+)" RELATED [ChEBI:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "P2(+)" RELATED [IUPAC:] is_a: CHEBI:33475 ! diatomic phosphorus is_a: CHEBI:36879 ! inorganic radical cation [Term] id: CHEBI:33477 name: vinylic group def: "The vinyl or ethenyl group (CH2=CH-) and derivatives formed by substitution." [] synonym: "groupe vinylique" RELATED [IUPAC:] synonym: "vinylic group" EXACT [IUPAC:] synonym: "vinylic groups" EXACT IUPAC_NAME [IUPAC:] synonym: "vinylic groups" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:33478 name: organosilyl group def: "An organyl derivative of the silyl group, R3Si-." [] synonym: "silyl groups" RELATED [ChEBI:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:26677 ! silicon molecular entity [Term] id: CHEBI:33479 name: diphosphide(2-) def: "A diatomic phosphorus that has formula P2." [] synonym: "[P-]=[P-]" RELATED SMILES [ChEBI:] synonym: "[P2](2-)" RELATED [ChEBI:] synonym: "diphosphenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/P2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYXBLQSKEWOSAS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "P2(2-)" RELATED [IUPAC:] synonym: "P=P(2-)" RELATED [ChEBI:] is_a: CHEBI:33475 ! diatomic phosphorus [Term] id: CHEBI:33480 name: diphosphide(.1-) def: "A diatomic phosphorus that has formula P2." [] synonym: ".P=P(-)" RELATED [ChEBI:] synonym: "[P2](.-)" RELATED [ChEBI:] synonym: "[P]=[P-]" RELATED SMILES [ChEBI:] synonym: "diphosphide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/P2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDHYILTXGGVEAB-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "P2(-)" RELATED [IUPAC:] xref: Gmelin:674009 "Gmelin Registry Number" is_a: CHEBI:33475 ! diatomic phosphorus is_a: CHEBI:36876 ! inorganic radical anion [Term] id: CHEBI:33481 name: diphosphooctadecatungstate(6-) def: "A metal oxide cage compound that has formula O62P2W18." [] synonym: "[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11" RELATED SMILES [ChEBI:] synonym: "[P2W18O62](6-)" RELATED [IUPAC:] synonym: "[W18O54(PO4)2](6-)" RELATED [IUPAC:] synonym: "diphosphooctadecatungstate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphooctadecatungstate(VI)" RELATED [IUPAC:] synonym: "dohexacontaoxido(diphosphorusoctadecatungsten)ate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2H3O4P.54O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6/f2O4P.54O.18W/q2*-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IJIMKZZSWWOQQM-CGGRPGEKCC" RELATED InChIKey [ChEBI:] synonym: "O62P2W18" RELATED FORMULA [PDBeChem:] synonym: "OCTADECATUNGSTENYL DIPHOSPHATE" RELATED [PDBeChem:] synonym: "tetrapentacontaoxidobis(tetraoxidophosphato)octadecatungstate(6-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:33765 "Gmelin Registry Number" xref: PDBeChem:WO2 "PDBeChem" is_a: CHEBI:35233 ! tungsten coordination entity is_a: CHEBI:35365 ! metal oxide cage compound [Term] id: CHEBI:33482 name: sulfur oxoanion synonym: "oxoanions of sulfur" RELATED [ChEBI:] synonym: "sulfur oxoanion" EXACT [ChEBI:] synonym: "sulfur oxoanions" RELATED [ChEBI:] is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:33485 ! chalcogen oxoanion [Term] id: CHEBI:33483 name: trithionate(1-) def: "A sulfur oxoanion that has formula HO6S3." [] synonym: "[H]OS(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[HS3O6](-)" RELATED [ChEBI:] synonym: "[O3SSS(O)2(OH)](-)" RELATED [ChEBI:] synonym: "HO6S3" RELATED FORMULA [ChEBI:] synonym: "hydrogen trithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S3/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRURGYOKPVLRHQ-HSWOLOTOCL" RELATED InChIKey [ChEBI:] xref: Gmelin:1746128 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:15987 ! trithionate(2-) relationship: is_conjugate_base_of CHEBI:29210 ! trithionic acid [Term] id: CHEBI:33484 name: chalcogen oxoacid synonym: "chalcogen oxoacid" EXACT [ChEBI:] synonym: "chalcogen oxoacids" RELATED [ChEBI:] is_a: CHEBI:24833 ! oxoacid is_a: CHEBI:33304 ! chalcogen molecular entity [Term] id: CHEBI:33485 name: chalcogen oxoanion synonym: "chalcogen oxoanion" EXACT [ChEBI:] synonym: "chalcogen oxoanions" RELATED [ChEBI:] is_a: CHEBI:33304 ! chalcogen molecular entity is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:33486 name: dithionate(1-) def: "A sulfur oxoanion that has formula HO6S2." [] synonym: "[H]OS(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "HO6S2" RELATED FORMULA [ChEBI:] synonym: "HS2O6(-)" RELATED [IUPAC:] synonym: "hydrogen dithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGVZKRVHHSUIM-ZVQUHMHKCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:29209 ! dithionate(2-) relationship: is_conjugate_base_of CHEBI:29208 ! dithionic acid [Term] id: CHEBI:33487 name: dithionite(1-) def: "A sulfur oxoanion that has formula HO4S2." [] synonym: "[(HO)(O)SSO2](-)" RELATED [ChEBI:] synonym: "HO4S2" RELATED FORMULA [ChEBI:] synonym: "HS2O4(-)" RELATED [ChEBI:] synonym: "hydrogen dithionite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1/fHO4S2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWZHXKQBITJKP-FJXXSMFZCT" RELATED InChIKey [ChEBI:] synonym: "OS(=O)S([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:42160 ! dithionite(2-) relationship: is_conjugate_base_of CHEBI:29253 ! dithionous acid [Term] id: CHEBI:33488 name: selenium oxoanion synonym: "oxoanions of selenium" RELATED [ChEBI:] synonym: "selenium oxoanion" EXACT [ChEBI:] synonym: "selenium oxoanions" RELATED [ChEBI:] is_a: CHEBI:26628 ! selenium molecular entity is_a: CHEBI:33485 ! chalcogen oxoanion [Term] id: CHEBI:33489 name: selenium oxoacid synonym: "oxoacids of selenium" RELATED [ChEBI:] synonym: "selenium oxoacid" EXACT [ChEBI:] synonym: "selenium oxoacids" RELATED [ChEBI:] is_a: CHEBI:26628 ! selenium molecular entity is_a: CHEBI:33484 ! chalcogen oxoacid [Term] id: CHEBI:33490 name: hydrogenselenate def: "A selenium oxoanion that has formula HO4Se." [] synonym: "[H]O[Se]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SeO3(OH)](-)" RELATED [IUPAC:] synonym: "HO4Se" RELATED FORMULA [ChEBI:] synonym: "HSeO4(-)" RELATED [IUPAC:] synonym: "hydrogenselenate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4Se/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHFIVBSNOWOCQ-RRWCMITKCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:33488 ! selenium oxoanion relationship: is_conjugate_acid_of CHEBI:15075 ! selenate relationship: is_conjugate_base_of CHEBI:18170 ! selenic acid [Term] id: CHEBI:33491 name: radon-220 atom def: "A radon atom that has formula Rn." [] synonym: "(220)86Rn" RELATED [IUPAC:] synonym: "(220)Rn" RELATED [IUPAC:] synonym: "[220Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-YPZZEJLDEZ" RELATED InChIKey [ChEBI:] synonym: "radon, isotope of mass 220" RELATED [ChemIDplus:] synonym: "radon-220" RELATED [ChEBI:] synonym: "radon-220" EXACT IUPAC_NAME [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "thoron" RELATED [ChemIDplus:] synonym: "Tn" RELATED [ChEBI:] xref: ChemIDplus:22481-48-7 "CAS Registry Number" xref: Gmelin:297037 "Gmelin Registry Number" is_a: CHEBI:33314 ! radon atom [Term] id: CHEBI:33492 name: radon-222 atom def: "A radon atom that has formula Rn." [] synonym: "(222)86Rn" RELATED [IUPAC:] synonym: "(222)Rn" RELATED [IUPAC:] synonym: "[222Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-IGMARMGPEX" RELATED InChIKey [ChEBI:] synonym: "radon, isotope of mass 222" RELATED [ChemIDplus:] synonym: "radon-222" EXACT IUPAC_NAME [IUPAC:] synonym: "radon-222" RELATED [ChEBI:] synonym: "Rn" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14859-67-7 "CAS Registry Number" is_a: CHEBI:33314 ! radon atom [Term] id: CHEBI:33493 name: radon-219 atom def: "A radon atom that has formula Rn." [] synonym: "(219)86Rn" RELATED [IUPAC:] synonym: "(219)Rn" RELATED [IUPAC:] synonym: "[219Rn]" RELATED SMILES [ChEBI:] synonym: "actinon" RELATED [ChEBI:] synonym: "An" RELATED [ChEBI:] synonym: "InChI=1/Rn/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-OIOBTWANEK" RELATED InChIKey [ChEBI:] synonym: "radon, isotope of mass 219" RELATED [ChemIDplus:] synonym: "radon-219" EXACT IUPAC_NAME [IUPAC:] synonym: "radon-219" RELATED [ChEBI:] synonym: "Rn" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14835-02-0 "CAS Registry Number" xref: Gmelin:297039 "Gmelin Registry Number" is_a: CHEBI:33314 ! radon atom [Term] id: CHEBI:33494 name: nucleosidyl group def: "A nucleosidyl group is a group formed by loss of OH from a nucleoside molecule." [] synonym: "nucleosidyl groups" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:33838 ! nucleoside [Term] id: CHEBI:33496 name: rubidide def: "A rubidium molecular entity that has formula Rb." [] synonym: "[Rb-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rb/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKTONJJWIAOTTR-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "Rb(-)" RELATED [IUPAC:] synonym: "rubidide" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidide(1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:37126 ! rubidium molecular entity [Term] id: CHEBI:33497 name: transition element molecular entity def: "A molecular entity containing one or more atoms of a transition element." [] synonym: "transition element molecular entities" RELATED [ChEBI:] synonym: "transition metal molecular entity" RELATED [ChEBI:] is_a: CHEBI:23367 ! molecular entity relationship: has_part CHEBI:27081 ! transition element atom [Term] id: CHEBI:33498 name: actinoid molecular entity synonym: "actinoid compounds" RELATED [ChEBI:] synonym: "actinoid molecular entities" RELATED [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity relationship: has_part CHEBI:33320 ! actinoid atom [Term] id: CHEBI:33499 name: uranium molecular entity synonym: "uranium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:27214 ! uranium atom [Term] id: CHEBI:33500 name: uranium cation synonym: "U" RELATED FORMULA [ChEBI:] synonym: "uranium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium cations" RELATED [ChEBI:] is_a: CHEBI:50558 ! monoatomic uranium [Term] id: CHEBI:33501 name: uranium oxide synonym: "uranium oxide" EXACT [ChEBI:] synonym: "uranium oxides" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:37587 ! uranium coordination entity [Term] id: CHEBI:33502 name: francium(1+) def: "A francium molecular entity that has formula Fr." [] synonym: "[Fr+]" RELATED SMILES [ChEBI:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "Fr(+)" RELATED [IUPAC:] synonym: "francium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Fr/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCABHVDKBUNYTK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Gmelin:348770 "Gmelin Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37129 ! francium molecular entity [Term] id: CHEBI:33503 name: francide def: "A francium molecular entity that has formula Fr." [] synonym: "[Fr-]" RELATED SMILES [ChEBI:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "Fr(-)" RELATED [IUPAC:] synonym: "francide" EXACT IUPAC_NAME [IUPAC:] synonym: "francide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "francide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Fr/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUSFFYFNBTCET-UHFFFAOYAV" RELATED InChIKey [ChEBI:] is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:37129 ! francium molecular entity [Term] id: CHEBI:33504 name: alkali metal cation synonym: "alkali metal cations" RELATED [ChEBI:] is_a: CHEBI:25213 ! metal cation [Term] id: CHEBI:33505 name: adenosyl group def: "An adenosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of adenosine." [] synonym: "adenosyl" RELATED [ChEBI:] synonym: "adenosyl group" EXACT [ChEBI:] synonym: "adenosyl groups" RELATED [ChEBI:] is_a: CHEBI:33494 ! nucleosidyl group [Term] id: CHEBI:33507 name: diketoaldonic acid def: "Dioxo carboxylic acids formally derived from aldoses by replacement of two secondary CHOH groups by carbonyl groups." [] synonym: "diketoaldonic acid" EXACT [ChEBI:] synonym: "diketoaldonic acids" RELATED [ChEBI:] is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:33508 name: glyceric acid alt_id: CHEBI:24348 alt_id: CHEBI:24349 alt_id: CHEBI:33846 def: "A trionic acid that has formula C3H6O4." [] synonym: "2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxypropionic acid" RELATED [ChEBI:] synonym: "C3H6O4" RELATED FORMULA [ChEBI:] synonym: "glyceric acid" EXACT [ChemIDplus:] synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RBNPOMFGQQGHHO-BRMMOCHJCQ" RELATED InChIKey [ChEBI:] synonym: "OCC(O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1721417 "Beilstein Registry Number" xref: ChemIDplus:473-81-4 "CAS Registry Number" xref: Gmelin:164608 "Gmelin Registry Number" is_a: CHEBI:33754 ! trionic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:33509 name: arabinonic acid alt_id: CHEBI:22596 alt_id: CHEBI:22597 synonym: "C5H10O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33843 ! arabinonic acids relationship: is_conjugate_acid_of CHEBI:22595 ! arabinonate [Term] id: CHEBI:33510 name: L-arabinonic acid alt_id: CHEBI:21229 alt_id: CHEBI:21230 def: "The L-enantiomer of arabinonic acid." [] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H10O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-HEOHDKIEDE" RELATED InChIKey [ChEBI:] xref: Beilstein:1724269 "Beilstein Registry Number" is_a: CHEBI:33509 ! arabinonic acid relationship: is_conjugate_acid_of CHEBI:16501 ! L-arabinonate relationship: is_enantiomer_of CHEBI:20912 ! D-arabinonic acid [Term] id: CHEBI:33511 name: ribonic acid is_a: CHEBI:33844 ! ribonic acids [Term] id: CHEBI:33512 name: 5'-inosinylyl group synonym: "5'-inosinylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N4O8P" RELATED FORMULA [ChEBI:] synonym: "inosinylyl group" RELATED [ChEBI:] is_a: CHEBI:25613 ! nucleotidyl group [Term] id: CHEBI:33513 name: alkaline earth cation synonym: "alkaline earth cations" RELATED [ChEBI:] synonym: "alkaline earth metal cation" RELATED [ChEBI:] synonym: "alkaline-earth metal cations" RELATED [ChEBI:] is_a: CHEBI:25213 ! metal cation is_a: CHEBI:33299 ! alkaline earth molecular entity [Term] id: CHEBI:33515 name: transition element cation synonym: "transition element cations" RELATED [ChEBI:] synonym: "transition metal cation" RELATED [ChEBI:] is_a: CHEBI:25213 ! metal cation [Term] id: CHEBI:33516 name: chromium cation synonym: "chromium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium cations" RELATED [ChEBI:] synonym: "Cr" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 ! transition element cation [Term] id: CHEBI:33517 name: ununbium atom synonym: "*" RELATED SMILES [ChEBI:] synonym: "112Cp" RELATED [IUPAC:] synonym: "112Uub" RELATED [IUPAC:] synonym: "Cn" RELATED [IUPAC:] synonym: "copernicium" EXACT IUPAC_NAME [IUPAC:] synonym: "ununbium" RELATED [ChEBI:] synonym: "ununbium" RELATED [IUPAC:] synonym: "Uub" RELATED [IUPAC:] is_a: CHEBI:33340 ! zinc group element atom [Term] id: CHEBI:33519 name: tellurium oxoacid synonym: "oxoacids of tellurium" RELATED [ChEBI:] synonym: "tellurium oxoacid" EXACT [ChEBI:] synonym: "tellurium oxoacids" RELATED [ChEBI:] is_a: CHEBI:33305 ! tellurium molecular entity is_a: CHEBI:33484 ! chalcogen oxoacid [Term] id: CHEBI:33520 name: tellurium oxoanion synonym: "oxoanions of tellurium" RELATED [ChEBI:] synonym: "tellurium oxoanion" EXACT [ChEBI:] synonym: "tellurium oxoanions" RELATED [ChEBI:] is_a: CHEBI:33305 ! tellurium molecular entity is_a: CHEBI:33485 ! chalcogen oxoanion [Term] id: CHEBI:33521 name: metal atom alt_id: CHEBI:25217 alt_id: CHEBI:6788 synonym: "metal" RELATED [ChEBI:] synonym: "Metal" RELATED [KEGG COMPOUND:] synonym: "metal" EXACT IUPAC_NAME [IUPAC:] synonym: "metales" RELATED [ChEBI:] synonym: "Metall" RELATED [ChEBI:] synonym: "Metalle" RELATED [ChEBI:] synonym: "metallum" RELATED [ChEBI:] synonym: "metals" RELATED [ChEBI:] synonym: "metaux" RELATED [ChEBI:] xref: KEGG COMPOUND:C00050 "KEGG COMPOUND" is_a: CHEBI:33250 ! atom [Term] id: CHEBI:33522 name: hydrogentellurite def: "A tellurium oxoanion that has formula HO3Te." [] synonym: "[H]O[Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "[TeO2(OH)](-)" RELATED [IUPAC:] synonym: "HO3Te" RELATED FORMULA [ChEBI:] synonym: "HTeO3(-)" RELATED [IUPAC:] synonym: "hydroxidodioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3Te/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SITVSCPRJNYAGV-JMRLXCDJCO" RELATED InChIKey [ChEBI:] xref: Gmelin:323330 "Gmelin Registry Number" is_a: CHEBI:33520 ! tellurium oxoanion relationship: is_conjugate_acid_of CHEBI:30477 ! tellurite relationship: is_conjugate_base_of CHEBI:30465 ! tellurous acid [Term] id: CHEBI:335220 name: 1-(5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)urea alt_id: CHEBI:39879 is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:38260 ! pyrrolidines is_a: CHEBI:46732 ! pyrroloisoindole is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:33523 name: peroxysulfate(1-) synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "HSO5(-)" RELATED [IUPAC:] synonym: "hydrogen peroxysulfate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:29288 ! peroxysulfate(2-) relationship: is_conjugate_base_of CHEBI:29286 ! peroxysulfuric acid [Term] id: CHEBI:33524 name: hydroxidodioxidoperoxidosulfate(1-) def: "A peroxysulfate(1-) that has formula HO5S." [] synonym: "[H]OS(=O)(=O)O[O-]" RELATED SMILES [ChEBI:] synonym: "[SO2(OH)(OO)](-)" RELATED [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "hydroxidodioxidoperoxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1/fHO5S/h1h,2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-CXZROOKTCW" RELATED InChIKey [ChEBI:] synonym: "sulfodioxidanide" RELATED [IUPAC:] xref: Gmelin:49627 "Gmelin Registry Number" is_a: CHEBI:33523 ! peroxysulfate(1-) relationship: is_tautomer_of CHEBI:33525 ! (dioxidanido)trioxidosulfate(1-) [Term] id: CHEBI:33525 name: (dioxidanido)trioxidosulfate(1-) def: "A peroxysulfate(1-) that has formula HO5S." [] synonym: "(dioxidanido)trioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]OOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO3(OOH)](-)" RELATED [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1/fHO5S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHJDRFHHWUPDG-JXRPODKDCM" RELATED InChIKey [ChEBI:] xref: Gmelin:49626 "Gmelin Registry Number" is_a: CHEBI:33523 ! peroxysulfate(1-) relationship: is_tautomer_of CHEBI:33524 ! hydroxidodioxidoperoxidosulfate(1-) [Term] id: CHEBI:33526 name: mannonate is_a: CHEBI:33866 ! mannonates relationship: is_conjugate_base_of CHEBI:21054 ! mannonic acid [Term] id: CHEBI:33527 name: ribonate is_a: CHEBI:33869 ! ribonates [Term] id: CHEBI:33529 name: idonate alt_id: CHEBI:24767 alt_id: CHEBI:33528 synonym: "C5H11O7" RELATED FORMULA [ChEBI:] synonym: "idonates" RELATED [ChEBI:] is_a: CHEBI:33867 ! idonates relationship: is_conjugate_base_of CHEBI:21337 ! idonic acid [Term] id: CHEBI:3353 name: candoxatril alt_id: CHEBI:152166 def: "The 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure." [] synonym: "4-({1-[(S)-2-(Indan-5-yloxycarbonyl)-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid" RELATED [ChEMBL:] synonym: "[4(S)-cis]-4-[[[1-[3-[(2,3-dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid" RELATED [ChEBI:] synonym: "C29H41NO7" RELATED FORMULA [ChEBI:] synonym: "candoxatril" RELATED INN [ChemIDplus:] synonym: "cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1/f/h30-31H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTWZVMIYIIVABD-UBUXHJEPDY" RELATED InChIKey [ChEBI:] xref: Beilstein:8374063 "Beilstein Registry Number" xref: ChemIDplus:123122-55-4 "CAS Registry Number" xref: KEGG DRUG:D01070 "KEGG DRUG" xref: Patent:EP274234 "Patent" xref: Patent:US5030654 "Patent" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:37622 ! carboxamide relationship: has_functional_parent CHEBI:3354 ! candoxatrilat relationship: has_functional_parent CHEBI:59311 ! indan-5-ol relationship: has_role CHEBI:59107 ! metalloendopeptidase inhibitor [Term] id: CHEBI:33530 name: altronate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33868 ! altronates relationship: is_conjugate_base_of CHEBI:33532 ! altronic acid [Term] id: CHEBI:33531 name: galactosaminate alt_id: CHEBI:24152 alt_id: CHEBI:24153 synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33778 ! galactonates relationship: has_functional_parent CHEBI:24148 ! galactonate relationship: is_conjugate_base_of CHEBI:24157 ! galactosaminic acid [Term] id: CHEBI:33532 name: altronic acid is_a: CHEBI:33841 ! altronic acids relationship: is_conjugate_acid_of CHEBI:33530 ! altronate [Term] id: CHEBI:33534 name: N,N'-(9-\{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) alt_id: CHEBI:331006 def: "An acridine that has formula C35H43N7O2." [] synonym: "9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis(3-pyrrolodinopropionamido) acridine" RELATED [ChEBI:] synonym: "C35H43N7O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)/f/h36-38H" RELATED InChI [ChEBI:] synonym: "InChIKey=RKPYSYRMIXRZJT-AKEVKKPTCC" RELATED InChIKey [ChEBI:] synonym: "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9603680 "Beilstein Registry Number" is_a: CHEBI:22213 ! acridines is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:33535 name: sulfur hydride synonym: "hydrides of sulfur" RELATED [ChEBI:] synonym: "sulfur hydride" EXACT [ChEBI:] synonym: "sulfur hydrides" RELATED [ChEBI:] synonym: "sulphur hydrides" RELATED [ChEBI:] is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:36902 ! chalcogen hydride [Term] id: CHEBI:33536 name: dihydroxidosulfur def: "A sulfur oxoacid that has formula H2O2S." [] synonym: "[H]OSO[H]" RELATED SMILES [ChEBI:] synonym: "[S(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S" RELATED FORMULA [ChEBI:] synonym: "H2SO2" RELATED [IUPAC:] synonym: "InChI=1/H2O2S/c1-3-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "sulfanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfoxylic acid" RELATED [ChEBI:] xref: Gmelin:1452 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33538 ! hydroxidooxidosulfate(1-) [Term] id: CHEBI:33538 name: hydroxidooxidosulfate(1-) def: "A sulfur oxoanion that has formula HO2S." [] synonym: "(hydroxythio)oxidanide" RELATED [ChEBI:] synonym: "[H]OS[O-]" RELATED SMILES [ChEBI:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "hydroxidooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S/c1-3-2/h1-2H/p-1/fHO2S/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRKQOINLCJTGBK-GHCIQKRGCI" RELATED InChIKey [ChEBI:] xref: Gmelin:323188 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:29821 ! dioxidosulfate(2-) relationship: is_conjugate_base_of CHEBI:33536 ! dihydroxidosulfur [Term] id: CHEBI:33539 name: hydroxidodioxidosulfidosulfate(1-) def: "A thiosulfate(1-) that has formula HO3S2." [] synonym: "[H]OS([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO2(OH)S](-)" RELATED [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] synonym: "hydroxidodioxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-WDSCADJUCG" RELATED InChIKey [ChEBI:] xref: Gmelin:239830 "Gmelin Registry Number" is_a: CHEBI:33541 ! thiosulfate(1-) relationship: is_conjugate_base_of CHEBI:5587 ! sulfurothioic S-acid relationship: is_tautomer_of CHEBI:33542 ! trioxidosulfanidosulfate(1-) [Term] id: CHEBI:3354 name: candoxatrilat alt_id: CHEBI:380571 def: "The amide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure." [] synonym: "4-({1-[(S)-2-Carboxy-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid" RELATED [ChEMBL:] synonym: "C20H33NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "candoxatrilat" RELATED INN [KEGG DRUG:] synonym: "Candoxatrilat" EXACT [KEGG COMPOUND:] synonym: "candoxatrilate" RELATED [ChEBI:] synonym: "cis-4-[({1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentyl}carbonyl)amino]cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACZWIDANLCXHBM-OHKCIGJADV" RELATED InChIKey [ChEBI:] xref: Beilstein:8365079 "Beilstein Registry Number" xref: ChemIDplus:123122-54-3 "CAS Registry Number" xref: DrugBank:DB00616 "DrugBank" xref: KEGG COMPOUND:123898-42-0 "CAS Registry Number" xref: KEGG COMPOUND:C11721 "KEGG COMPOUND" xref: KEGG DRUG:D03349 "KEGG DRUG" is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:59107 ! metalloendopeptidase inhibitor [Term] id: CHEBI:33540 name: thiosulfuric acid synonym: "H2O3S2" RELATED FORMULA [ChEBI:] synonym: "sulfurothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfuric acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33541 ! thiosulfate(1-) [Term] id: CHEBI:33541 name: thiosulfate(1-) synonym: "HO3S2" RELATED FORMULA [ChEBI:] synonym: "HS2O3(-)" RELATED [IUPAC:] synonym: "hydrogen sulfurothioate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00320 "KEGG COMPOUND" is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:16094 ! thiosulfate(2-) relationship: is_conjugate_base_of CHEBI:33540 ! thiosulfuric acid [Term] id: CHEBI:33542 name: trioxidosulfanidosulfate(1-) def: "A thiosulfate(1-) that has formula HO3S2." [] synonym: "[H]SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO3(SH)](-)" RELATED [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h4H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-JCVKIXRICT" RELATED InChIKey [ChEBI:] synonym: "trioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:239829 "Gmelin Registry Number" is_a: CHEBI:33541 ! thiosulfate(1-) relationship: is_tautomer_of CHEBI:33539 ! hydroxidodioxidosulfidosulfate(1-) [Term] id: CHEBI:33543 name: sulfonate def: "Salts of sulfonic acid" [] synonym: "[H]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SHO3](-)" RELATED [IUPAC:] synonym: "HO3S" RELATED FORMULA [ChEBI:] synonym: "hydridotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1/fHO3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDHFUVZGWQCTTF-QPDBLXDKCC" RELATED InChIKey [ChEBI:] synonym: "SHO3(-)" RELATED [IUPAC:] synonym: "sulfonates" RELATED [ChEBI:] xref: Gmelin:971569 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_base_of CHEBI:29214 ! sulfonic acid [Term] id: CHEBI:33544 name: alpha-amino-acid radical synonym: "alpha-amino-acid radical" EXACT [ChEBI:] synonym: "alpha-amino-acid radicals" RELATED [ChEBI:] is_a: CHEBI:36872 ! organic radical [Term] id: CHEBI:33546 name: D-amino acid radical is_a: CHEBI:33544 ! alpha-amino-acid radical [Term] id: CHEBI:33547 name: L-amino acid radical is_a: CHEBI:33544 ! alpha-amino-acid radical [Term] id: CHEBI:33549 name: uronate alt_id: CHEBI:27250 alt_id: CHEBI:27251 synonym: "uronate" EXACT [ChEBI:] synonym: "uronates" RELATED [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion [Term] id: CHEBI:33550 name: xyluronic acid alt_id: CHEBI:27356 alt_id: CHEBI:27357 synonym: "C5H8O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33807 ! penturonic acid [Term] id: CHEBI:33551 name: organosulfonic acid def: "An organic derivative of sulfonic acid in which the sulfo group is linked directly to carbon." [] synonym: "organosulfonic acids" RELATED [ChEBI:] synonym: "OS([*])(=O)=O" RELATED SMILES [ChEBI:] synonym: "sulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:33552 ! sulfonic acid derivative relationship: has_part CHEBI:29922 ! sulfo group relationship: has_part CHEBI:33249 ! organyl group [Term] id: CHEBI:33552 name: sulfonic acid derivative synonym: "derivatives of sulfonic acid" RELATED [ChEBI:] synonym: "sulfonic acid derivative" EXACT [ChEBI:] synonym: "sulfonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:29214 ! sulfonic acid [Term] id: CHEBI:33554 name: organosulfonate oxoanion def: "An organic derivative of sulfonic acid in which the sulfonate group is linked directly to carbon." [] synonym: "[O-]S([*])(=O)=O" RELATED SMILES [ChEBI:] synonym: "organosulfonate" RELATED [ChEBI:] synonym: "organosulfonate oxoanions" RELATED [ChEBI:] synonym: "organosulfonates" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:33552 ! sulfonic acid derivative relationship: has_functional_parent CHEBI:33543 ! sulfonate [Term] id: CHEBI:33555 name: arenesulfonic acid def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an aryl group." [] synonym: "arenesulfonic acids" RELATED [ChEBI:] synonym: "arylsulfonic acid" RELATED [ChEBI:] synonym: "arylsulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid relationship: has_part CHEBI:33338 ! aryl group [Term] id: CHEBI:33557 name: aminobenzenesulfonic acid synonym: "aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminobenzenesulfonic acids" RELATED [ChEBI:] synonym: "C6H7NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:37793 ! amino sulfonic acid [Term] id: CHEBI:33558 name: alpha-amino-acid anion synonym: "alpha-amino acid anions" RELATED [ChEBI:] synonym: "alpha-amino-acid anion" EXACT [ChEBI:] synonym: "alpha-amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:37022 ! amino-acid anion [Term] id: CHEBI:33559 name: s-block element atom synonym: "s-block element" RELATED [ChEBI:] synonym: "s-block elements" RELATED [ChEBI:] is_a: CHEBI:33250 ! atom [Term] id: CHEBI:33560 name: p-block element atom synonym: "p-block element" RELATED [ChEBI:] synonym: "p-block elements" RELATED [ChEBI:] is_a: CHEBI:33318 ! main group element atom [Term] id: CHEBI:33561 name: d-block element atom synonym: "d-block element" RELATED [ChEBI:] synonym: "d-block elements" RELATED [ChEBI:] is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:33562 name: f-block element atom synonym: "f-block element" RELATED [ChEBI:] synonym: "f-block elements" RELATED [ChEBI:] is_a: CHEBI:27081 ! transition element atom [Term] id: CHEBI:33563 name: glycolipid alt_id: CHEBI:24393 alt_id: CHEBI:5476 def: "Any member of class of 1,2-di-O-acylglycerols joined at oxygen 3 by a glycosidic linkage to a carbohydrate part (usually a mono-, di- or tri-saccharide). Some substances classified as bacterial glycolipids have the sugar part acylated by one or more fatty acids and the glycerol part may be absent." [] synonym: "Glycolipid" EXACT [KEGG COMPOUND:] synonym: "glycolipids" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C05005 "KEGG COMPOUND" is_a: CHEBI:35740 ! liposaccharide [Term] id: CHEBI:33564 name: dihydroxybenzenesulfonate is_a: CHEBI:22713 ! arenesulfonate [Term] id: CHEBI:33565 name: 2,3-dihydroxybenzenesulfonate alt_id: CHEBI:11426 alt_id: CHEBI:20201 def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." [] synonym: "2,3-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-sulfocatechol" RELATED [UM-BBD:] synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:] synonym: "InChI=1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZYDKJOUEPFKMW-RBZOMYNZCI" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0246 "UM-BBD compID" xref: ChEBI:C06336 "KEGG COMPOUND" is_a: CHEBI:33564 ! dihydroxybenzenesulfonate relationship: is_conjugate_base_of CHEBI:27802 ! 2,3-dihydroxybenzenesulfonic acid [Term] id: CHEBI:33566 name: catechols alt_id: CHEBI:13628 alt_id: CHEBI:18862 is_a: CHEBI:33570 ! benzenediols [Term] id: CHEBI:33567 name: catecholamine alt_id: CHEBI:23056 alt_id: CHEBI:3468 def: "4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] and derivatives formed by substitution." [] synonym: "C8H9NO2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Catecholamine" EXACT [KEGG COMPOUND:] synonym: "catecholamines" RELATED [ChEBI:] synonym: "catecholamines" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02012 "KEGG COMPOUND" is_a: CHEBI:18000 ! aralkylamine is_a: CHEBI:33566 ! catechols relationship: has_role CHEBI:25375 ! monoamine molecular messenger [Term] id: CHEBI:33568 name: adrenaline alt_id: CHEBI:127397 def: "A catecholamine that has formula C9H13NO3." [] synonym: "(+-)-adrenaline" RELATED [IUPHAR:] synonym: "(+-)-epinephrine" RELATED [ChemIDplus:] synonym: "2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol" RELATED [ChemIDplus:] synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO3" RELATED FORMULA [ChEBI:] synonym: "CNCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "dl-adrenaline" RELATED [ChemIDplus:] synonym: "epinephrine racemic" RELATED [ChemIDplus:] synonym: "InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UCTWMZQNUQWSLP-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "racepinefrina" RELATED INN [ChemIDplus:] synonym: "racepinefrine" RELATED INN [ChemIDplus:] synonym: "racepinefrinum" RELATED INN [ChemIDplus:] xref: ChemIDplus:2212160 "Beilstein Registry Number" xref: ChemIDplus:329-65-7 "CAS Registry Number" xref: Gmelin:51559 "Gmelin Registry Number" is_a: CHEBI:33567 ! catecholamine [Term] id: CHEBI:33569 name: noradrenaline alt_id: CHEBI:101989 def: "A catecholamine that has formula C8H11NO3." [] synonym: "4-(2-amino-1-hydroxyethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SFLSHLFXELFNJZ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "NCC(O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "noradrenalina" RELATED [ChEBI:] synonym: "norepinephrine" RELATED [ChEBI:] xref: Beilstein:2210994 "Beilstein Registry Number" xref: ChemIDplus:138-65-8 "CAS Registry Number" xref: Gmelin:863925 "Gmelin Registry Number" xref: NIST Chemistry WebBook:138-65-8 "CAS Registry Number" is_a: CHEBI:33567 ! catecholamine [Term] id: CHEBI:33570 name: benzenediols alt_id: CHEBI:22705 alt_id: CHEBI:22711 is_a: CHEBI:22625 ! aromatic diol [Term] id: CHEBI:33571 name: (S)-noradrenaline alt_id: CHEBI:120774 def: "A noradrenaline that has formula C8H11NO3." [] synonym: "4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFLSHLFXELFNJZ-MRVPVSSYBN" RELATED InChIKey [ChEBI:] synonym: "NC[C@@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2937999 "Beilstein Registry Number" is_a: CHEBI:33569 ! noradrenaline relationship: is_enantiomer_of CHEBI:18357 ! (R)-noradrenaline [Term] id: CHEBI:33572 name: resorcinols is_a: CHEBI:33570 ! benzenediols [Term] id: CHEBI:33573 name: tetrol is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:33574 name: 4-methylthio-2-oxobutanoic acid alt_id: CHEBI:1902 alt_id: CHEBI:22458 alt_id: CHEBI:43720 def: "A sulfur-containing carboxylic acid that has formula C5H8O3S." [] synonym: "2-keto-4-methylthiobutyric acid" RELATED [ChemIDplus:] synonym: "4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID" RELATED [PDBeChem:] synonym: "4-(methylsulfanyl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylthio-2-oxobutanoic acid" EXACT [ChemIDplus:] synonym: "4-Methylthio-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-oxo-gamma-methylthiobutyric acid" RELATED [ChemIDplus:] synonym: "C5H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXFSQZDSUWACKX-QDQILVOLCK" RELATED InChIKey [ChEBI:] xref: Beilstein:1754666 "Beilstein Registry Number" xref: ChemIDplus:583-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C01180 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060170 "LIPID MAPS instance" xref: PDBeChem:KMT "PDBeChem" is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:16723 ! 4-methylthio-2-oxobutanoate [Term] id: CHEBI:33575 name: carboxylic acid alt_id: CHEBI:13428 alt_id: CHEBI:13627 alt_id: CHEBI:23027 def: "An oxoacid acid carrying at least one -C(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid." [] synonym: "acide carboxylique" RELATED [IUPAC:] synonym: "acides carboxyliques" RELATED [IUPAC:] synonym: "acido carboxilico" RELATED [IUPAC:] synonym: "acidos carboxilicos" RELATED [IUPAC:] synonym: "Carbonsaeure" RELATED [ChEBI:] synonym: "Carbonsaeuren" RELATED [ChEBI:] synonym: "carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO2R" RELATED FORMULA [ChEBI:] synonym: "Karbonsaeure" RELATED [ChEBI:] synonym: "OC([*])=O" RELATED SMILES [ChEBI:] synonym: "RC(=O)OH" RELATED [IUPAC:] xref: CiteXplore:17147560 "PubMed citation" xref: CiteXplore:18433345 "PubMed citation" is_a: CHEBI:24833 ! oxoacid is_a: CHEBI:36586 ! carbonyl compound is_a: CHEBI:50860 ! organic molecular entity relationship: has_part CHEBI:46883 ! carboxy group relationship: is_conjugate_acid_of CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:33576 name: sulfur-containing carboxylic acid synonym: "sulfur-containing carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:33579 name: main group molecular entity synonym: "main group compounds" RELATED [ChEBI:] synonym: "main group molecular entities" RELATED [ChEBI:] is_a: CHEBI:23367 ! molecular entity relationship: has_part CHEBI:33318 ! main group element atom [Term] id: CHEBI:33581 name: boron group molecular entity synonym: "boron group molecular entities" RELATED [ChEBI:] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:33317 ! boron group element atom [Term] id: CHEBI:33582 name: carbon group molecular entity synonym: "carbon group molecular entities" RELATED [ChEBI:] synonym: "carbon group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:33306 ! carbon group element atom [Term] id: CHEBI:33583 name: noble gas molecular entity synonym: "noble gas compounds" RELATED [ChEBI:] synonym: "noble gas molecular entities" RELATED [ChEBI:] synonym: "noble gas molecular entity" EXACT [ChEBI:] is_a: CHEBI:33579 ! main group molecular entity relationship: has_part CHEBI:33309 ! noble gas atom [Term] id: CHEBI:33584 name: germanium molecular entity synonym: "germanium compounds" RELATED [ChEBI:] synonym: "germanium molecular entities" RELATED [ChEBI:] synonym: "germanium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:30441 ! germanium atom [Term] id: CHEBI:33585 name: lead molecular entity synonym: "lead compounds" RELATED [ChEBI:] synonym: "lead molecular entities" RELATED [ChEBI:] synonym: "lead molecular entity" EXACT [ChEBI:] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:25016 ! lead atom [Term] id: CHEBI:33586 name: organolead compound def: "A compound containing at least one carbon-lead bond." [] synonym: "organolead compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound is_a: CHEBI:33585 ! lead molecular entity [Term] id: CHEBI:33587 name: germanium hydride synonym: "germanium hydride" EXACT [ChEBI:] synonym: "germanium hydrides" RELATED [ChEBI:] is_a: CHEBI:33242 ! inorganic hydride is_a: CHEBI:33584 ! germanium molecular entity [Term] id: CHEBI:33588 name: boron hydride synonym: "boron hydride" EXACT [ChEBI:] synonym: "boron hydrides" RELATED [ChEBI:] synonym: "boron hydrides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:33242 ! inorganic hydride [Term] id: CHEBI:33589 name: boranes def: "The molecular hydrides of boron." [] is_a: CHEBI:33588 ! boron hydride [Term] id: CHEBI:33590 name: diborane(6) def: "A diborane that has formula B2H6." [] synonym: "[H][B]1([H])[H][B]([H])([H])[H]1" RELATED SMILES [ChEBI:] synonym: "B2H6" RELATED [IUPAC:] synonym: "B2H6" RELATED FORMULA [ChEBI:] synonym: "diborane" RELATED [ChemIDplus:] synonym: "diborane(6)" EXACT IUPAC_NAME [IUPAC:] synonym: "diboron hexahydride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/B2H6/c1-3-2-4-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLDBIFITUCWVCC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19287-45-7 "CAS Registry Number" xref: Gmelin:1295 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19287-45-7 "CAS Registry Number" is_a: CHEBI:33734 ! polyboron hydride is_a: CHEBI:51685 ! diborane [Term] id: CHEBI:33591 name: pentaborane(9) def: "A polyboron hydride that has formula B5H9." [] synonym: "(2,3-muH),(2,5-muH),(3,4-muH),(4,5-muH)-nido-pentaborane(9)" RELATED [IUPAC:] synonym: "2,3:2,5:3,4:4,5-tetra-muH-nido-pentaborane(9)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][B]123[B]456([H])[H][B]141([H])[H][B]211([H])[H][B]351([H])[H]6" RELATED SMILES [ChEBI:] synonym: "B5H9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/B5H9/c6-2-1-3(2,6)5(1,8-3)4(1,2,7-2)9-5/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPIBKKWNZBDJNI-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "nido-pentaborane(9)" EXACT IUPAC_NAME [IUPAC:] synonym: "nonahydropentaborane" RELATED [ChemIDplus:] synonym: "pentaborane" RELATED [ChemIDplus:] synonym: "pentaborane(9)" EXACT [NIST Chemistry WebBook:] synonym: "pentaboron nonahydride" RELATED [ChemIDplus:] xref: ChemIDplus:19624-22-7 "CAS Registry Number" xref: Gmelin:26757 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19624-22-7 "CAS Registry Number" is_a: CHEBI:33589 ! boranes is_a: CHEBI:33734 ! polyboron hydride [Term] id: CHEBI:33592 name: tetraborane(10) def: "A polyboron hydride that has formula B4H10." [] synonym: "[H][B]123([H])[H][B]114([H])[H][B]11([H])([H])[H][B]241([H])[H]3" RELATED SMILES [ChEBI:] synonym: "arachno-tetraborane(10)" EXACT IUPAC_NAME [IUPAC:] synonym: "B4H10" RELATED FORMULA [ChEBI:] synonym: "decahydrotetraborane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYOKDYZYYMRSQ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "tetraborane(10)" EXACT [NIST Chemistry WebBook:] xref: Gmelin:49820 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18283-93-7 "CAS Registry Number" is_a: CHEBI:33589 ! boranes is_a: CHEBI:33734 ! polyboron hydride [Term] id: CHEBI:33593 name: hexahydro-closo-hexaborate(2-) def: "A polyboron hydride that has formula B6H6." [] synonym: "[H][B]123[B]45([H])[B]67([H])[B]1([H])([B-]246[H])[B-]357[H]" RELATED SMILES [ChEBI:] synonym: "B6H6" RELATED FORMULA [ChEBI:] synonym: "closo-B6H6(2-)" RELATED [IUPAC:] synonym: "hexahydrido-closo-hexaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-closo-hexaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B6H6/c1-2-3(1)5(1)4(1,2)6(2,3)5/h1-6H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKDGPYFMQJMSGF-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Gmelin:2142 "Gmelin Registry Number" is_a: CHEBI:33734 ! polyboron hydride [Term] id: CHEBI:33594 name: dodecahydro-closo-dodecaborate(2-) def: "A polyboron hydride that has formula B12H12." [] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([B-]8915[H])[B-]%10467[H]" RELATED SMILES [ChEBI:] synonym: "B12H12" RELATED FORMULA [ChEBI:] synonym: "closo-B12H12(2-)" RELATED [IUPAC:] synonym: "dodecahydrido-closo-dodecaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecahydro-closo-dodecaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHOGGIOVKODKET-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Gmelin:3407 "Gmelin Registry Number" is_a: CHEBI:33734 ! polyboron hydride [Term] id: CHEBI:33595 name: cyclic compound synonym: "cyclic compounds" RELATED [ChEBI:] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:33596 name: inorganic heterocyclic compound synonym: "inorganic heterocycle" RELATED [ChEBI:] synonym: "inorganic heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:5686 ! heterocyclic compound [Term] id: CHEBI:33597 name: homocyclic compound def: "A cyclic compound having as ring members atoms of the same element only." [] synonym: "homocyclic compound" EXACT IUPAC_NAME [IUPAC:] synonym: "homocyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyclic compounds" RELATED [IUPAC:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:33598 name: carbocyclic compound def: "A cyclic compound in which all of the ring members are carbon atoms." [] synonym: "carbocycle" RELATED [ChEBI:] synonym: "carbocyclic compound" EXACT IUPAC_NAME [IUPAC:] synonym: "carbocyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33597 ! homocyclic compound is_a: CHEBI:33832 ! organic cyclic compound [Term] id: CHEBI:33599 name: spiro compound def: "A compound having one atom as the only common member of two rings." [] synonym: "spiro compound" EXACT IUPAC_NAME [IUPAC:] synonym: "spiro compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "spiro-fused compounds" RELATED [IUPAC:] synonym: "spirofused compounds" RELATED [ChEBI:] is_a: CHEBI:33635 ! polycyclic compound [Term] id: CHEBI:33600 name: triborylborane def: "A borane that has formula B4H6." [] synonym: "2-boranyltriborane(5)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-boryltriborane(5)" RELATED [IUPAC:] synonym: "[B(BH2)3]" RELATED [ChEBI:] synonym: "[H]B([H])B(B([H])[H])B([H])[H]" RELATED SMILES [ChEBI:] synonym: "B4H6" RELATED FORMULA [ChEBI:] synonym: "H2B-B(BH2)-BH2" RELATED [ChEBI:] synonym: "InChI=1/B4H6/c1-4(2)3/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCUFEJNRHBHENA-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Gmelin:674279 "Gmelin Registry Number" is_a: CHEBI:33589 ! boranes [Term] id: CHEBI:33601 name: phenosafranine def: "A phenazine that has formula C18H15ClN4." [] synonym: "3,7-diamino-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-Diamino-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "C18H15ClN4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H/fC18H15N4.Cl/h19-20H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOUHUMACVWVDME-BPJNOTCQCW" RELATED InChIKey [ChEBI:] synonym: "Phenosafranin" RELATED [ChemIDplus:] synonym: "Phenosafranine, chloride" RELATED [ChemIDplus:] xref: Beilstein:3642082 "Beilstein Registry Number" xref: ChemIDplus:81-93-6 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:39201 ! phenazines [Term] id: CHEBI:33602 name: triborane(5) def: "A borane that has formula B3H5." [] synonym: "B3H5" RELATED FORMULA [ChEBI:] synonym: "BBB" RELATED SMILES [ChEBI:] synonym: "catena-triborane(5)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2B-BH-BH2" RELATED [IUPAC:] synonym: "InChI=1/B3H5/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMRUNBOMVINMV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "triborane(5)" EXACT [IUPAC:] xref: Gmelin:846828 "Gmelin Registry Number" is_a: CHEBI:33589 ! boranes [Term] id: CHEBI:33603 name: triborene(3) def: "A borane that has formula B3H3." [] synonym: "B3H3" RELATED FORMULA [ChEBI:] synonym: "BB=B" RELATED SMILES [ChEBI:] synonym: "catena-triborene(3)" EXACT IUPAC_NAME [IUPAC:] synonym: "HB=B-BH2" RELATED [IUPAC:] synonym: "InChI=1/B3H3/c1-3-2/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AERKUCJQFHFXML-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "triborene(3)" EXACT [IUPAC:] xref: Gmelin:1419922 "Gmelin Registry Number" is_a: CHEBI:33589 ! boranes [Term] id: CHEBI:33604 name: boranyl group synonym: "-BH2" RELATED [IUPAC:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "boranyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51870 ! boryl group relationship: is_substituent_group_from CHEBI:30149 ! borane [Term] id: CHEBI:33605 name: dihydridoboron(1+) def: "A boron hydride that has formula BH2." [] synonym: "[BH2](+)" RELATED [ChEBI:] synonym: "[H][B+][H]" RELATED SMILES [ChEBI:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "BH2(+)" RELATED [IUPAC:] synonym: "boranylium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCNJPCYKNBLHDC-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Gmelin:40 "Gmelin Registry Number" is_a: CHEBI:33588 ! boron hydride [Term] id: CHEBI:33606 name: dihydridoborate(1-) def: "A boron hydride that has formula BH2." [] synonym: "[BH2](-)" RELATED [ChEBI:] synonym: "[H][B-][H]" RELATED SMILES [ChEBI:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "BH2 anion" RELATED [NIST Chemistry WebBook:] synonym: "BH2(-)" RELATED [IUPAC:] synonym: "boranide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH2/h1H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBWJKNQKWLEEPG-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:39 "Gmelin Registry Number" is_a: CHEBI:33588 ! boron hydride [Term] id: CHEBI:33607 name: dihydridoboron(.) def: "A borane that has formula BH2." [] synonym: "[H][B][H]" RELATED SMILES [ChEBI:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "BH2 radical" RELATED [NIST Chemistry WebBook:] synonym: "BH2(.)" RELATED [IUPAC:] synonym: "borane(2)" RELATED [NIST Chemistry WebBook:] synonym: "boron dihydride" RELATED [NIST Chemistry WebBook:] synonym: "dihydridoboron(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IOCVPZINIZVUIL-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14452-64-3 "CAS Registry Number" xref: Gmelin:41 "Gmelin Registry Number" is_a: CHEBI:33589 ! boranes [Term] id: CHEBI:33608 name: hydrogen molecular entity synonym: "hydrogen compounds" RELATED [ChEBI:] synonym: "hydrogen molecular entities" RELATED [ChEBI:] is_a: CHEBI:33674 ! s-block molecular entity relationship: has_part CHEBI:49637 ! hydrogen atom [Term] id: CHEBI:33609 name: elemental boron synonym: "boron" RELATED [NIST Chemistry WebBook:] synonym: "trona elemental boron" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:7440-42-8 "CAS Registry Number" is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:33259 ! homoatomic molecular entity [Term] id: CHEBI:33610 name: monoatomic boron synonym: "B" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33609 ! elemental boron [Term] id: CHEBI:33611 name: dodecaboron def: "A polyboron cluster that has formula B12." [] synonym: "[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[B]%16%17%18%19" RELATED SMILES [ChEBI:] synonym: "[Ih-(1551)-Delta(20)-closo]-dodecaboron" EXACT IUPAC_NAME [IUPAC:] synonym: "B12" RELATED FORMULA [ChEBI:] synonym: "icosahedro-dodecaboron" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11" RELATED InChI [ChEBI:] synonym: "InChIKey=IETQMFJBTNNARX-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Gmelin:142527 "Gmelin Registry Number" is_a: CHEBI:33609 ! elemental boron is_a: CHEBI:33735 ! polyboron cluster [Term] id: CHEBI:33612 name: polyhedrane def: "A polycyclic hydrocarbon of the (CH)n formula having a skeleton corresponding to the regular or semiregular geometrical solid." [] synonym: "polyhedrane" EXACT IUPAC_NAME [IUPAC:] synonym: "polyhedranes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33640 ! polycyclic cage is_a: CHEBI:35713 ! polycyclic alkane [Term] id: CHEBI:33613 name: 2,2-bis(4-hydroxyphenyl)propan-1-ol alt_id: CHEBI:19286 alt_id: CHEBI:31066 def: "A bisphenol that has formula C15H16O3." [] synonym: "2,2-Bis(4-hydroxyphenyl)-1-propanol" RELATED [KEGG COMPOUND:] synonym: "4,4'-(1-hydroxypropane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHOUSCIEKLBSGQ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: ChEBI:c0788 "UM-BBD compID" xref: KEGG COMPOUND:142648-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C13631 "KEGG COMPOUND" is_a: CHEBI:22901 ! bisphenol is_a: CHEBI:26279 ! propan-1-ols [Term] id: CHEBI:33619 name: boron oxoanion synonym: "boron oxoanion" EXACT [ChEBI:] synonym: "boron oxoanions" RELATED [ChEBI:] is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:3362 name: canthaxanthin synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=FDSDTBUPSURDBL-DKLMTRRABT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35310 ! carotenone relationship: has_parent_hydride CHEBI:17579 ! beta-carotene [Term] id: CHEBI:33620 name: aluminium molecular entity synonym: "aluminium compounds" RELATED [ChEBI:] synonym: "aluminium molecular entities" RELATED [ChEBI:] synonym: "aluminium molecular entity" EXACT [ChEBI:] synonym: "aluminum compounds" RELATED [ChEBI:] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:28984 ! aluminium atom [Term] id: CHEBI:33621 name: dialuminium(1+) def: "A diatomic aluminium that has formula Al2." [] synonym: "[Al2](+)" RELATED [ChEBI:] synonym: "[Al]=[Al+]" RELATED SMILES [ChEBI:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "Al2(+)" RELATED [ChEBI:] synonym: "dialuminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Al/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTMHZEODMLVFLK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Gmelin:461 "Gmelin Registry Number" is_a: CHEBI:33630 ! diatomic aluminium [Term] id: CHEBI:33622 name: aluminium hydride synonym: "aluminium hydrides" RELATED [ChEBI:] synonym: "aluminum hydrides" RELATED [ChEBI:] synonym: "hydrides of aluminium" RELATED [ChEBI:] is_a: CHEBI:33620 ! aluminium molecular entity is_a: CHEBI:37761 ! metal hydride [Term] id: CHEBI:33623 name: aluminium oxides synonym: "aluminum oxides" RELATED [ChEBI:] synonym: "oxides of aluminium" RELATED [ChEBI:] synonym: "oxides of aluminum" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:33620 ! aluminium molecular entity [Term] id: CHEBI:33624 name: bromophenol is_a: CHEBI:38856 ! halophenol [Term] id: CHEBI:33625 name: dibromophenol is_a: CHEBI:33624 ! bromophenol relationship: has_functional_parent CHEBI:37147 ! dibromobenzene [Term] id: CHEBI:33626 name: aluminium hydroxides synonym: "aluminum hydroxides" RELATED [ChEBI:] synonym: "hydroxides of aluminium" RELATED [ChEBI:] synonym: "hydroxides of aluminum" RELATED [ChEBI:] is_a: CHEBI:33620 ! aluminium molecular entity [Term] id: CHEBI:33627 name: monoatomic aluminium synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "atomic aluminium" RELATED [ChEBI:] synonym: "atomic aluminum" RELATED [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33628 ! elemental aluminium [Term] id: CHEBI:33628 name: elemental aluminium synonym: "elemental aluminum" RELATED [ChEBI:] is_a: CHEBI:33259 ! homoatomic molecular entity is_a: CHEBI:33620 ! aluminium molecular entity [Term] id: CHEBI:33629 name: aluminium(0) def: "An elemental aluminium that has formula Al." [] synonym: "[Al]" RELATED SMILES [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "Al(0)" RELATED [ChEBI:] synonym: "Aln" RELATED [IUPAC:] synonym: "aluminium(0)" EXACT [IUPAC:] synonym: "aluminum metal" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Al" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:7429-90-5 "CAS Registry Number" is_a: CHEBI:33628 ! elemental aluminium [Term] id: CHEBI:33630 name: diatomic aluminium synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "diatomic aluminum" RELATED [ChEBI:] is_a: CHEBI:33628 ! elemental aluminium is_a: CHEBI:33736 ! polyaluminium cluster [Term] id: CHEBI:33631 name: triatomic aluminium synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "triatomic aluminum" RELATED [ChEBI:] is_a: CHEBI:33628 ! elemental aluminium is_a: CHEBI:33736 ! polyaluminium cluster [Term] id: CHEBI:33632 name: tetraatomic aluminium synonym: "Al4" RELATED FORMULA [ChEBI:] synonym: "tetraatomic aluminum" RELATED [ChEBI:] is_a: CHEBI:33628 ! elemental aluminium is_a: CHEBI:33736 ! polyaluminium cluster [Term] id: CHEBI:33633 name: tetrahedro-tetraaluminium def: "A tetraatomic aluminium that has formula Al4." [] synonym: "[Al]12[Al]3[Al]1[Al]23" RELATED SMILES [ChEBI:] synonym: "[Td-(13)-Delta(4)-closo]tetraaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Al" RELATED InChI [ChEBI:] synonym: "InChIKey=BNMYONCUJKMNBX-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "tetrahedro-tetraaluminium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1889 "Gmelin Registry Number" is_a: CHEBI:33632 ! tetraatomic aluminium [Term] id: CHEBI:33635 name: polycyclic compound synonym: "polycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:33636 name: bicyclic compound synonym: "bicyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:33637 name: ortho-fused compound def: "A polycyclic compound in which two rings have two, and only two, atoms in common. Such compounds have n common faces and 2n common atoms." [] synonym: "ortho-fused compounds" RELATED [ChEBI:] synonym: "ortho-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35293 ! fused compound [Term] id: CHEBI:33639 name: ortho- and peri-fused compound def: "A polycyclic compound in which one ring contains two, and only two, atoms in common with each of two or more rings of a contiguous series of rings. Such compounds have n common faces and less than 2n common atoms." [] synonym: "ortho- and peri-fused compounds" RELATED [ChEBI:] synonym: "ortho- and peri-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35293 ! fused compound [Term] id: CHEBI:33640 name: polycyclic cage def: "A polycyclic compound having the shape of a cage." [] synonym: "cage compound" EXACT IUPAC_NAME [IUPAC:] synonym: "polycyclic cages" RELATED [ChEBI:] is_a: CHEBI:35990 ! bridged compound [Term] id: CHEBI:33641 name: olefin def: "Acyclic and cyclic hydrocarbons having one or more carbon-carbon double bonds, apart from the formal ones in aromatic compounds. The class olefins subsumes alkenes and cycloalkenes and the corresponding polyenes." [] synonym: "olefin" EXACT IUPAC_NAME [IUPAC:] synonym: "olefins" EXACT IUPAC_NAME [IUPAC:] synonym: "olefins" RELATED [ChEBI:] is_a: CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:33642 name: cyclic olefin def: "The inclusive term for any cyclic hydrocarbon having any number of double bonds." [] synonym: "cyclic olefin" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic olefins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33641 ! olefin is_a: CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:33643 name: cycloalkene def: "An unsaturated monocyclic hydrocarbon having one endocyclic double bond." [] synonym: "cycloalkene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33664 ! monocyclic hydrocarbon is_a: CHEBI:36403 ! monocyclic olefin [Term] id: CHEBI:33644 name: acetylenes def: "Acyclic (branched or unbranched) and cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "acetylenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:33645 name: acyclic olefin def: "Acyclic branched or unbranched hydrocarbons having one or more carbon-carbon double bond." [] synonym: "acyclic olefins" RELATED [ChEBI:] is_a: CHEBI:33641 ! olefin [Term] id: CHEBI:33646 name: alkadiene def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon double bonds." [] synonym: "alkadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkadienes" RELATED [ChEBI:] synonym: "alkadienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33645 ! acyclic olefin [Term] id: CHEBI:33647 name: alkatriene def: "Acyclic branched or unbranched hydrocarbons having three carbon-carbon double bonds." [] synonym: "alkatriene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatrienes" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatrienes" RELATED [ChEBI:] is_a: CHEBI:33645 ! acyclic olefin [Term] id: CHEBI:33648 name: cycloalkyne def: "Unsaturated monocyclic hydrocarbons having one endocyclic triple bond." [] synonym: "cycloalkyne" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkynes" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkynes" RELATED [ChEBI:] is_a: CHEBI:33649 ! cyclic acetylene is_a: CHEBI:33664 ! monocyclic hydrocarbon [Term] id: CHEBI:33649 name: cyclic acetylene def: "Cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "cyclic acetylenes" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic acetylenes" RELATED [ChEBI:] is_a: CHEBI:33644 ! acetylenes is_a: CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:33650 name: acyclic acetylene def: "Acyclic (branched or unbranched) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "acyclic acetylenes" RELATED [ChEBI:] is_a: CHEBI:33644 ! acetylenes [Term] id: CHEBI:33651 name: alkadiyne def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon triple bonds." [] synonym: "alkadiyne" EXACT IUPAC_NAME [IUPAC:] synonym: "alkadiynes" RELATED [ChEBI:] synonym: "alkadiynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 ! acyclic acetylene [Term] id: CHEBI:33652 name: alkatriyne def: "Acyclic branched or unbranched hydrocarbons having three carbon-carbon triple bonds." [] synonym: "alkatriyne" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatriynes" RELATED [ChEBI:] synonym: "alkatriynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 ! acyclic acetylene [Term] id: CHEBI:33653 name: aliphatic compound def: "Any acyclic or cyclic, saturated or unsaturated carbon compound, excluding aromatic compounds." [] synonym: "aliphatic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33654 name: alicyclic compound def: "An aliphatic compound having a carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system." [] synonym: "alicyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33598 ! carbocyclic compound is_a: CHEBI:33653 ! aliphatic compound [Term] id: CHEBI:33655 name: aromatic compound def: "A cyclically conjugated molecular entity with a stability (due to delocalization) significantly greater than that of a hypothetical localized structure (e.g. Kekule structure) is said to possess aromatic character." [] synonym: "aromatic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatic molecular entity" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatics" RELATED [ChEBI:] synonym: "aromatische Verbindungen" RELATED [ChEBI:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:33656 name: antiaromatic compound def: "A compound that contain 4n (n =/= 0) pi-electrons in a cyclic planar, or nearly planar, system of alternating single and double bonds." [] synonym: "anti-aromatic compound" RELATED [ChEBI:] synonym: "antiaromatic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "antiaromatische Verbindungen" RELATED [ChEBI:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:33657 name: cyclobuta-1,3-diene def: "An antiaromatic annulene that has formula C4H4." [] synonym: "C1=CC=C1" RELATED SMILES [ChEBI:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "cyclobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobutadiene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H4/c1-2-4-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HWEQKSVYKBUIIK-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:1846716 "Beilstein Registry Number" xref: Gmelin:322920 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1120-53-2 "CAS Registry Number" is_a: CHEBI:47033 ! antiaromatic annulene [Term] id: CHEBI:33658 name: arene def: "Any monocyclic or polycyclic aromatic hydrocarbon." [] synonym: "arene" EXACT IUPAC_NAME [IUPAC:] synonym: "arenes" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatic hydrocarbons" RELATED [IUPAC:] is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:33663 ! cyclic hydrocarbon [Term] id: CHEBI:33659 name: organic aromatic compound synonym: "organic aromatic compounds" RELATED [ChEBI:] is_a: CHEBI:33655 ! aromatic compound is_a: CHEBI:33832 ! organic cyclic compound [Term] id: CHEBI:33660 name: inorganic aromatic compound synonym: "inorganic aromatic compound" EXACT [ChEBI:] synonym: "inorganic aromatic compounds" RELATED [ChEBI:] is_a: CHEBI:33655 ! aromatic compound [Term] id: CHEBI:33661 name: monocyclic compound synonym: "monocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:33662 name: annulene def: "A mancude monocyclic hydrocarbon without side chains of the general formula CnHn (n is an even number) or CnHn+1 (n is an odd number). In systematic nomenclature an annulene with seven or more carbon atoms may be named [n]annulene, where n is the number of carbon atoms." [] synonym: "annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "annulenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33664 ! monocyclic hydrocarbon [Term] id: CHEBI:33663 name: cyclic hydrocarbon synonym: "cyclic hydrocarbon" EXACT [ChEBI:] synonym: "cyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:33598 ! carbocyclic compound [Term] id: CHEBI:33664 name: monocyclic hydrocarbon synonym: "monocyclic hydrocarbon" EXACT [ChEBI:] synonym: "monocyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC:] synonym: "monocyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33663 ! cyclic hydrocarbon [Term] id: CHEBI:33665 name: aryne def: "An aryne is a hydrocarbon derived from an arene by abstraction of two hydrogen atoms from adjacent carbon atoms. Arynes are commonly represented with a formal triple bond." [] synonym: "1,2-didehydroarene" RELATED [IUPAC:] synonym: "aryne" EXACT IUPAC_NAME [IUPAC:] synonym: "arynes" EXACT IUPAC_NAME [IUPAC:] synonym: "arynes" RELATED [ChEBI:] is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:33663 ! cyclic hydrocarbon [Term] id: CHEBI:33666 name: polycyclic hydrocarbon synonym: "polycyclic hydrocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "polycyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33663 ! cyclic hydrocarbon is_a: CHEBI:35294 ! carbopolycyclic compound [Term] id: CHEBI:33667 name: benzyne def: "1,2-didehydrobenzene and its derivatives formed by substitution." [] synonym: "benzynes" EXACT IUPAC_NAME [IUPAC:] synonym: "benzynes" RELATED [ChEBI:] is_a: CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:33668 name: 1,2-didehydrobenzene def: "An aryne that has formula C6H4." [] synonym: "1,2-benzyne" RELATED [ChemIDplus:] synonym: "1,2-didehydrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-cyclohexadien-5-yne" RELATED [ChemIDplus:] synonym: "benzyne" RELATED [NIST Chemistry WebBook:] synonym: "C1=CC#CC=C1" RELATED SMILES [ChEBI:] synonym: "C6H4" RELATED FORMULA [ChEBI:] synonym: "cyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H4/c1-2-4-6-5-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLYCPFXDDDMZNQ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "o-benzyne" RELATED [ChemIDplus:] xref: Beilstein:1071221 "Beilstein Registry Number" xref: ChemIDplus:462-80-6 "CAS Registry Number" xref: Gmelin:277764 "Gmelin Registry Number" xref: NIST Chemistry WebBook:462-80-6 "CAS Registry Number" is_a: CHEBI:33665 ! aryne is_a: CHEBI:33667 ! benzyne [Term] id: CHEBI:33670 name: heteromonocyclic compound synonym: "heteromonocyclic compound" EXACT IUPAC_NAME [IUPAC:] synonym: "heteromonocyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33661 ! monocyclic compound is_a: CHEBI:5686 ! heterocyclic compound [Term] id: CHEBI:33671 name: heteropolycyclic compound synonym: "heteropolycyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "polyheterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33635 ! polycyclic compound is_a: CHEBI:5686 ! heterocyclic compound [Term] id: CHEBI:33672 name: heterobicyclic compound synonym: "heterobicyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33636 ! bicyclic compound is_a: CHEBI:5686 ! heterocyclic compound [Term] id: CHEBI:33673 name: zinc group molecular entity synonym: "zinc group molecular entities" RELATED [ChEBI:] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33340 ! zinc group element atom [Term] id: CHEBI:33674 name: s-block molecular entity def: "An s-block molecular entity is a molecular entity containing one or more atoms of an s-block element." [] synonym: "s-block compounds" RELATED [ChEBI:] synonym: "s-block molecular entities" RELATED [ChEBI:] synonym: "s-block molecular entity" EXACT [ChEBI:] is_a: CHEBI:23367 ! molecular entity relationship: has_part CHEBI:33559 ! s-block element atom [Term] id: CHEBI:33675 name: p-block molecular entity def: "A p-block molecular entity is a molecular entity containing one or more atoms of a p-block element." [] synonym: "p-block compounds" RELATED [ChEBI:] synonym: "p-block molecular entities" RELATED [ChEBI:] synonym: "p-block molecular entitiy" RELATED [ChEBI:] is_a: CHEBI:33579 ! main group molecular entity relationship: has_part CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33676 name: d-block molecular entity def: "A d-block molecular entity is a molecular entity containing one or more atoms of a d-block element." [] synonym: "d-block compounds" RELATED [ChEBI:] synonym: "d-block molecular entities" RELATED [ChEBI:] synonym: "d-block molecular entity" EXACT [ChEBI:] is_a: CHEBI:23367 ! molecular entity relationship: has_part CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33677 name: f-block molecular entity def: "A molecular entity containing one or more atoms of an f-block element." [] synonym: "f-block compounds" RELATED [ChEBI:] synonym: "f-block molecular entities" RELATED [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity relationship: has_part CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33678 name: 7-hydroxycoumarin O(7)-glucosiduronic acid def: "A beta-D-glucosiduronic acid that has formula C15H14O9." [] synonym: "2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "2-oxo-2H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxycoumarin glucuronide" RELATED [ChemIDplus:] synonym: "7-hydroxycoumarin O-glucuronide" RELATED [ChEBI:] synonym: "C15H14O9" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRYLPCLGPXGILY-OGNAEYMEDD" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:48507 "Beilstein Registry Number" xref: ChemIDplus:66695-14-5 "CAS Registry Number" is_a: CHEBI:15341 ! beta-D-glucosiduronic acid relationship: has_functional_parent CHEBI:27510 ! umbelliferone [Term] id: CHEBI:33679 name: helium molecular entity synonym: "helium compounds" RELATED [ChEBI:] synonym: "helium molecular entities" RELATED [ChEBI:] synonym: "helium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33583 ! noble gas molecular entity is_a: CHEBI:33674 ! s-block molecular entity relationship: has_part CHEBI:30217 ! helium atom [Term] id: CHEBI:33680 name: elemental helium is_a: CHEBI:33679 ! helium molecular entity [Term] id: CHEBI:33681 name: helium(0) def: "A monoatomic helium that has formula He." [] synonym: "[He]" RELATED [MolBase:] synonym: "[He]" RELATED SMILES [ChEBI:] synonym: "atomic helium" RELATED [ChemIDplus:] synonym: "He" RELATED [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "helium" RELATED [IUPAC:] synonym: "helium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-59-7 "CAS Registry Number" xref: MolBase:922 "MolBase" is_a: CHEBI:33315 ! monoatomic helium [Term] id: CHEBI:33682 name: dihelium(1+) def: "A diatomic helium that has formula He2." [] synonym: "[He2](+)" RELATED [ChEBI:] synonym: "[He][He+]" RELATED SMILES [ChEBI:] synonym: "dihelium cation" RELATED [ChEBI:] synonym: "dihelium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "He2(+)" RELATED [IUPAC:] synonym: "InChI=1/He2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAJTYDXIUNGESO-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Gmelin:49 "Gmelin Registry Number" is_a: CHEBI:33687 ! diatomic helium [Term] id: CHEBI:33684 name: dihelium(2+) def: "A diatomic helium that has formula He2." [] synonym: "[He+][He+]" RELATED SMILES [ChEBI:] synonym: "[He2](2+)" RELATED [ChEBI:] synonym: "dihelium dication" RELATED [ChEBI:] synonym: "dihelium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "He2(2+)" RELATED [IUPAC:] synonym: "InChI=1/He2/c1-2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=POSAACOWGKHSJD-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Gmelin:50 "Gmelin Registry Number" is_a: CHEBI:33687 ! diatomic helium [Term] id: CHEBI:33685 name: dihelium def: "A diatomic helium that has formula He2." [] synonym: "[He][He]" RELATED SMILES [ChEBI:] synonym: "dihelium" EXACT IUPAC_NAME [IUPAC:] synonym: "He2" RELATED [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "helium dimer" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/He2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHVQTHCLRQIINU-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:48 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12184-98-4 "CAS Registry Number" is_a: CHEBI:33687 ! diatomic helium [Term] id: CHEBI:33686 name: dihelide(1-) def: "A diatomic helium that has formula He2." [] synonym: "[He2](-)" RELATED [ChEBI:] synonym: "[He][He-]" RELATED SMILES [ChEBI:] synonym: "dihelide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "He2(-)" RELATED [ChEBI:] synonym: "InChI=1/He2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUONMHFMKUTRCM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Gmelin:141165 "Gmelin Registry Number" is_a: CHEBI:33687 ! diatomic helium [Term] id: CHEBI:33687 name: diatomic helium synonym: "He2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33680 ! elemental helium [Term] id: CHEBI:33688 name: hydridohelium(1+) def: "A helium hydride that has formula HHe." [] synonym: "[He+][H]" RELATED SMILES [ChEBI:] synonym: "HeH(+)" RELATED [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "hydridohelium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HHe/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSFAAVLNFOAYQX-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Gmelin:2 "Gmelin Registry Number" is_a: CHEBI:33691 ! helium hydride [Term] id: CHEBI:33689 name: hydridohelium def: "A helium hydride that has formula HHe." [] synonym: "[He][H]" RELATED SMILES [ChEBI:] synonym: "helium hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "hydridohelium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HHe/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFSHXFTVUHSLHV-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Gmelin:1 "Gmelin Registry Number" is_a: CHEBI:33691 ! helium hydride [Term] id: CHEBI:3369 name: capillin def: "A ynone that has formula C12H8O." [] synonym: "1-phenylhexa-2,4-diyn-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Hexadiynophenone" RELATED [ChemIDplus:] synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Capillin" EXACT [KEGG COMPOUND:] synonym: "CC#CC#CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RAZOKRUZEQERLH-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:1865168 "Beilstein Registry Number" xref: ChemIDplus:495-74-9 "CAS Registry Number" xref: KEGG COMPOUND:495-74-9 "CAS Registry Number" xref: KEGG COMPOUND:C08398 "KEGG COMPOUND" xref: NIST Chemistry WebBook:495-74-9 "CAS Registry Number" is_a: CHEBI:51723 ! ynone [Term] id: CHEBI:33690 name: hydridohelium(2+) def: "A helium hydride that has formula HHe." [] synonym: "[He++][H]" RELATED SMILES [ChEBI:] synonym: "[HeH](2+)" RELATED [ChEBI:] synonym: "HeH(2+)" RELATED [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "hydridohelium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HHe/h1H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RJMWZQOSYMBXSI-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Gmelin:141161 "Gmelin Registry Number" is_a: CHEBI:33691 ! helium hydride [Term] id: CHEBI:33691 name: helium hydride synonym: "helium hydrides" RELATED [ChEBI:] is_a: CHEBI:33679 ! helium molecular entity is_a: CHEBI:36906 ! noble gas hydride [Term] id: CHEBI:33692 name: hydrides def: "Hydrides are chemical compounds of hydrogen with other chemical elements." [] is_a: CHEBI:33608 ! hydrogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:33693 name: oxygen hydride synonym: "hydrides of oxygen" RELATED [ChEBI:] synonym: "oxygen hydride" EXACT [ChEBI:] synonym: "oxygen hydrides" RELATED [ChEBI:] is_a: CHEBI:36902 ! chalcogen hydride [Term] id: CHEBI:33694 name: biomacromolecule def: "A macromolecule formed by a living organism." [] synonym: "biomacromolecules" RELATED [ChEBI:] synonym: "biopolymer" EXACT IUPAC_NAME [IUPAC:] synonym: "Biopolymere" RELATED [ChEBI:] synonym: "biopolymers" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:33695 name: information biomacromolecule synonym: "genetically encoded biomacromolecules" RELATED [ChEBI:] synonym: "genetically encoded biopolymers" RELATED [ChEBI:] synonym: "information biomacromolecules" RELATED [ChEBI:] synonym: "information biopolymers" RELATED [ChEBI:] synonym: "information macromolecule" RELATED [ChEBI:] synonym: "information macromolecules" RELATED [ChEBI:] is_a: CHEBI:33694 ! biomacromolecule [Term] id: CHEBI:33696 name: nucleic acid def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid." [] synonym: "acide nucleique" RELATED [ChEBI:] synonym: "acides nucleiques" RELATED [ChEBI:] synonym: "acido nucleico" RELATED [ChEBI:] synonym: "acidos nucleicos" RELATED [ChEBI:] synonym: "NA" RELATED [ChEBI:] synonym: "nucleic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "Nukleinsaeure" RELATED [ChEBI:] synonym: "Nukleinsaeuren" RELATED [ChEBI:] is_a: CHEBI:15986 ! polynucleotide relationship: has_part CHEBI:33791 ! canonical nucleoside residue relationship: has_part CHEBI:50297 ! canonical nucleotide residue [Term] id: CHEBI:33697 name: ribonucleic acid def: "High molecular weight, linear polymers, composed of nucleotides containing ribose and linked by phosphodiester bonds; RNA is central to the synthesis of proteins." [] synonym: "pentosenucleic acids" RELATED [ChemIDplus:] synonym: "ribonucleic acid" EXACT [IUPAC:] synonym: "ribonucleic acids" RELATED [ChEBI:] synonym: "ribonucleic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribonukleinsaeure" RELATED [ChEBI:] synonym: "ribose nucleic acid" RELATED [ChEBI:] synonym: "RNA" RELATED [IUPAC:] synonym: "RNA" RELATED [UniProt:] synonym: "RNS" RELATED [ChEBI:] synonym: "yeast nucleic acid" RELATED [ChEBI:] xref: ChemIDplus:63231-63-0 "CAS Registry Number" is_a: CHEBI:33696 ! nucleic acid relationship: has_part CHEBI:33792 ! canonical ribonucleoside residue relationship: has_part CHEBI:50299 ! canonical ribonucleotide residue [Term] id: CHEBI:33699 name: messenger RNA def: "An RNA molecule that transfers the coding information for protein synthesis from the chromosomes to the ribosomes mRNA is formed from a DNA template by transcription. It may be a copy of a single gene or of several adjacent genes (polycistronic mRNA). On the ribosome, the sequence is converted into the programmed amino acid sequence through translation." [] synonym: "messenger RNA" EXACT IUPAC_NAME [IUPAC:] synonym: "mRNA" RELATED [IUPAC:] synonym: "template RNA" RELATED [ChEBI:] is_a: CHEBI:33697 ! ribonucleic acid [Term] id: CHEBI:33700 name: canonical amino-acid residue synonym: "canonical amino-acid residues" RELATED [ChEBI:] synonym: "common amino acid residues" RELATED [ChEBI:] synonym: "standard amino acid residues" RELATED [ChEBI:] synonym: "standard amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue [Term] id: CHEBI:33702 name: polyatomic cation def: "A cation consisting of more than one atom." [] synonym: "polyatomic cations" RELATED [ChEBI:] is_a: CHEBI:36358 ! polyatomic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:33703 name: amino-acid cation synonym: "amino acid cation" RELATED [ChEBI:] synonym: "amino-acid cation" EXACT [ChEBI:] synonym: "amino-acid cations" RELATED [ChEBI:] is_a: CHEBI:33702 ! polyatomic cation [Term] id: CHEBI:33704 name: alpha-amino acid alt_id: CHEBI:13779 alt_id: CHEBI:22442 alt_id: CHEBI:2642 synonym: "alpha-amino acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino acids" RELATED [ChEBI:] synonym: "alpha-amino acids" RELATED [JCBN:] synonym: "alpha-amino carboxylic acids" RELATED [IUPAC:] synonym: "Amino acid" RELATED [KEGG COMPOUND:] synonym: "an alpha-amino acid" RELATED [UniProt:] xref: KEGG COMPOUND:C00045 "KEGG COMPOUND" is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:33705 name: substituted beta-amino acids alt_id: CHEBI:13690 alt_id: CHEBI:9302 is_a: CHEBI:33709 ! amino acid relationship: has_functional_parent CHEBI:33706 ! beta-amino acid [Term] id: CHEBI:33706 name: beta-amino acid synonym: "beta-amino acid" EXACT [ChEBI:] synonym: "beta-amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:33707 name: gamma-amino acid synonym: "gamma-amino acid" EXACT [ChEBI:] synonym: "gamma-amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:33708 name: amino-acid residue def: "When two or more amino acids combine to form a peptide, the elements of water are removed, and what remains of each amino acid is called an amino-acid residue." [] synonym: "amino acid residue" RELATED [ChEBI:] synonym: "amino-acid residue" EXACT IUPAC_NAME [IUPAC:] synonym: "amino-acid residues" RELATED [JCBN:] is_a: CHEBI:33247 ! organic group relationship: is_substituent_group_from CHEBI:33709 ! amino acid [Term] id: CHEBI:33709 name: amino acid alt_id: CHEBI:13815 alt_id: CHEBI:22477 def: "A carboxylic acid containing one or more amino groups." [] synonym: "amino acids" RELATED [ChEBI:] synonym: "Aminocarbonsaeure" RELATED [ChEBI:] synonym: "Aminokarbonsaeure" RELATED [ChEBI:] synonym: "Aminosaeure" RELATED [ChEBI:] synonym: "an amino acid" RELATED [UniProt:] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:3371 name: capreomycin is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:33710 name: alpha-amino-acid residue synonym: "alpha-amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:33711 name: C-terminal amino-acid residue def: "The residue in a peptide that has a free carboxyl group, or at least does not acylate another amino-acid residue, is called C-terminal." [] synonym: "C-terminal amino-acid residue" EXACT [IUPAC:] synonym: "C-terminal amino-acid residues" RELATED [ChEBI:] synonym: "C-terminal residue" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxyl-terminal residue" RELATED [ChEBI:] is_a: CHEBI:33708 ! amino-acid residue [Term] id: CHEBI:33712 name: N-terminal amino-acid residue def: "The residue in a peptide that has an amino group that is free, or at least not acylated by another amino-acid residue, is called N-terminal." [] synonym: "amino-terminal residue" RELATED [ChEBI:] synonym: "N-terminal amino-acid residues" RELATED [ChEBI:] synonym: "N-terminal residue" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33708 ! amino-acid residue [Term] id: CHEBI:33713 name: C-terminal alpha-amino-acid residue synonym: "C-terminal alpha-amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue is_a: CHEBI:33711 ! C-terminal amino-acid residue [Term] id: CHEBI:33715 name: N-terminal alpha-amino-acid residue alt_id: CHEBI:33714 alt_id: CHEBI:7345 synonym: "C2H3NOR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-terminal alpha-amino-acid residues" RELATED [ChEBI:] synonym: "N-Terminal amino acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01076 "KEGG COMPOUND" is_a: CHEBI:33710 ! alpha-amino-acid residue is_a: CHEBI:33712 ! N-terminal amino-acid residue [Term] id: CHEBI:33716 name: N-terminal canonical amino-acid residue synonym: "N-terminal canonical amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33700 ! canonical amino-acid residue is_a: CHEBI:33715 ! N-terminal alpha-amino-acid residue [Term] id: CHEBI:33717 name: C-terminal canonical amino-acid residue synonym: "C-terminal canonical amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33700 ! canonical amino-acid residue is_a: CHEBI:33713 ! C-terminal alpha-amino-acid residue [Term] id: CHEBI:33719 name: alpha-amino-acid cation synonym: "alpha-amino acid cations" RELATED [ChEBI:] synonym: "alpha-amino-acid cation" EXACT [ChEBI:] synonym: "alpha-amino-acid cations" RELATED [ChEBI:] is_a: CHEBI:33703 ! amino-acid cation [Term] id: CHEBI:3372 name: capreomycin sulfate is_a: CHEBI:3371 ! capreomycin is_a: CHEBI:38019 ! peptide sulfate salt [Term] id: CHEBI:33720 name: carbohydrate acid synonym: "carbohydrate acid" EXACT [ChEBI:] synonym: "carbohydrate acids" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:33721 name: carbohydrate acid anion synonym: "carbohydrate acid anion" EXACT [ChEBI:] synonym: "carbohydrate acid anions" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:33722 name: tetra-mu3-sulfido-tetrairon(2+) def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." [] synonym: "[4Fe-4S](2+)" RELATED [IUBMB:] synonym: "[Fe4(mu3-S)4](2+)" RELATED [ChEBI:] synonym: "[Fe4S4](2+)" RELATED [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41" RELATED SMILES [ChEBI:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "Fe4S4(2+)" RELATED [IUPAC:] synonym: "InChI=1/4Fe.4S/q;;2*+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YEAYMLBNRJYVPB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon(2+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:82631 "Gmelin Registry Number" is_a: CHEBI:49883 ! tetra-mu3-sulfido-tetrairon [Term] id: CHEBI:33723 name: tetra-mu3-sulfido-tetrairon(1+) def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." [] synonym: "[4Fe-4S](1+)" RELATED [IUBMB:] synonym: "[Fe4(mu3-S)4](+)" RELATED [ChEBI:] synonym: "[Fe4S4](+)" RELATED [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe+]41" RELATED SMILES [ChEBI:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "Fe4S4(+)" RELATED [IUPAC:] synonym: "InChI=1/4Fe.4S/q;;;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ISVAEKDKOPJTJN-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:101580 "Gmelin Registry Number" is_a: CHEBI:49883 ! tetra-mu3-sulfido-tetrairon [Term] id: CHEBI:33724 name: tetra-mu3-sulfido-tetrairon(3+) def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." [] synonym: "[4Fe-4S](3+)" RELATED [IUBMB:] synonym: "[Fe4(mu3-S)4](3+)" RELATED [ChEBI:] synonym: "[Fe4S4](3+)" RELATED [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe+]1[S]1[Fe+]2[S]3[Fe+]41" RELATED SMILES [ChEBI:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "Fe4S4(3+)" RELATED [IUPAC:] synonym: "InChI=1/4Fe.4S/q;3*+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MGVNICLAQFAOBM-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon(3+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:101581 "Gmelin Registry Number" is_a: CHEBI:49883 ! tetra-mu3-sulfido-tetrairon [Term] id: CHEBI:33725 name: tetra-mu3-sulfido-tetrairon(0) def: "A tetra-mu3-sulfido-tetrairon that has formula Fe4S4." [] synonym: "4Fe-4S cluster" RELATED [UniProt:] synonym: "[Fe4(mu3-S)4]" RELATED [ChEBI:] synonym: "[Fe4S4](0)" RELATED [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41" RELATED SMILES [ChEBI:] synonym: "Fe4S4" RELATED [IUPAC:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Fe.4S" RELATED InChI [ChEBI:] synonym: "InChIKey=LJBDFODJNLIPKO-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon" RELATED [IUPAC:] synonym: "tetra-mu3-sulfido-tetrairon(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1042759 "Gmelin Registry Number" is_a: CHEBI:49883 ! tetra-mu3-sulfido-tetrairon [Term] id: CHEBI:33726 name: canonical amino-acid residue anion synonym: "canonical amino-acid residue anions" RELATED [ChEBI:] is_a: CHEBI:33700 ! canonical amino-acid residue is_a: CHEBI:35416 ! alpha-amino-acid residue anion [Term] id: CHEBI:33727 name: canonical amino-acid residue cation synonym: "canonical amino-acid residue cations" RELATED [ChEBI:] is_a: CHEBI:33700 ! canonical amino-acid residue is_a: CHEBI:35415 ! alpha-amino-acid residue cation [Term] id: CHEBI:33728 name: canonical amino-acid residue radical synonym: "canonical amino-acid residue radicals" RELATED [ChEBI:] is_a: CHEBI:33700 ! canonical amino-acid residue is_a: CHEBI:35417 ! alpha-amino-acid residue radical [Term] id: CHEBI:33729 name: tetritol synonym: "tetritol" EXACT [ChEBI:] synonym: "tetritols" RELATED [ChEBI:] is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:337298 name: abarelix def: "A polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence." [] synonym: "abarelix" RELATED INN [KEGG DRUG:] synonym: "C72H95ClN14O14" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1/f/h78-85H,74-75H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AIWRTTMUVOZGPW-KQDVSHLIDU" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparginyl-L-leucyl-N(6)-isopropyl-L-lysyl-L-prolyl-D-alaninamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8895061 "Beilstein Registry Number" xref: ChEMBL:11462984 "PubMed citation" xref: ChemIDplus:183552-38-7 "CAS Registry Number" xref: DrugBank:183552-38-7 "CAS Registry Number" xref: DrugBank:DB00106 "DrugBank" xref: KEGG DRUG:183552-38-7 "CAS Registry Number" xref: KEGG DRUG:D02738 "KEGG DRUG" is_a: CHEBI:15841 ! polypeptide relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:33730 name: mu4-sulfido-quadro-tetracopper def: "A tetracopper-sulfur cluster that has formula Cu4S." [] synonym: "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" RELATED [PDBeChem:] synonym: "[Cu4(mu4-S)](n+)" RELATED [ChEBI:] synonym: "[Cu]12[Cu]3[Cu]4[Cu]1S234" RELATED SMILES [ChEBI:] synonym: "Cu4(mu4-S)" RELATED [COMe:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Cu.S" RELATED InChI [ChEBI:] synonym: "InChIKey=IGIWMDIIFLPFOP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)" EXACT IUPAC_NAME [IUPAC:] xref: COMe:MOL000124 "COMe" xref: PDBeChem:CUZ "PDBeChem" is_a: CHEBI:20884 ! tetracopper-sulfur cluster [Term] id: CHEBI:33731 name: cluster def: "A cluster is a number of metal centres grouped close together which can have direct metal bonding interactions or interactions through a bridging ligand, but are not necessarily held together by these interactions." [] synonym: "cluster" EXACT IUPAC_NAME [IUPAC:] synonym: "cluster compound" RELATED [ChEBI:] synonym: "cluster compounds" RELATED [ChEBI:] synonym: "clusters" RELATED [ChEBI:] synonym: "polynuclear clusters" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:33732 name: homonuclear cluster synonym: "homo-nuclear clusters" EXACT IUPAC_NAME [IUPAC:] synonym: "homonuclear cluster" EXACT [ChEBI:] synonym: "homonuclear clusters" RELATED [ChEBI:] is_a: CHEBI:33731 ! cluster [Term] id: CHEBI:33733 name: heteronuclear cluster synonym: "hetero-nuclear clusters" EXACT IUPAC_NAME [IUPAC:] synonym: "heteronuclear cluster" EXACT [ChEBI:] synonym: "heteronuclear clusters" RELATED [ChEBI:] is_a: CHEBI:33731 ! cluster [Term] id: CHEBI:33734 name: polyboron hydride synonym: "polyboron hydride" EXACT [ChEBI:] synonym: "polyboron hydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "polyboron hydrides" RELATED [ChEBI:] is_a: CHEBI:33588 ! boron hydride is_a: CHEBI:33735 ! polyboron cluster [Term] id: CHEBI:33735 name: polyboron cluster synonym: "cluster compounds of boron" EXACT IUPAC_NAME [IUPAC:] synonym: "polyboron clusters" RELATED [ChEBI:] is_a: CHEBI:33732 ! homonuclear cluster [Term] id: CHEBI:33736 name: polyaluminium cluster synonym: "aluminium clusters" RELATED [ChEBI:] synonym: "polyaluminium clusters" RELATED [ChEBI:] synonym: "polyaluminum clusters" RELATED [ChEBI:] is_a: CHEBI:33620 ! aluminium molecular entity is_a: CHEBI:33732 ! homonuclear cluster [Term] id: CHEBI:33737 name: di-mu-sulfido-diiron(2+) def: "A di-mu-sulfido-diiron that has formula Fe2S2." [] synonym: "[2Fe-2S](2+)" RELATED [IUBMB:] synonym: "[Fe2(mu-S)2](2+)" RELATED [ChEBI:] synonym: "[Fe2S2](2+)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "di-mu-sulfido-diiron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2Fe.2S/q2*+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XSOVBBGAMBLACL-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "S1[Fe+]S[Fe+]1" RELATED SMILES [ChEBI:] xref: Gmelin:25647 "Gmelin Registry Number" is_a: CHEBI:49601 ! di-mu-sulfido-diiron [Term] id: CHEBI:33738 name: di-mu-sulfido-diiron(1+) def: "A di-mu-sulfido-diiron that has formula Fe2S2." [] synonym: "[2Fe-2S](1+)" RELATED [IUBMB:] synonym: "[Fe2(mu-S)2](+)" RELATED [ChEBI:] synonym: "[Fe2S2](+)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "di-mu-sulfido-diiron(II,III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2Fe.2S/q;+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MAGIRAZQQVQNKP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "S1[Fe]S[Fe+]1" RELATED SMILES [ChEBI:] xref: Gmelin:1485588 "Gmelin Registry Number" is_a: CHEBI:49601 ! di-mu-sulfido-diiron [Term] id: CHEBI:33739 name: di-mu-sulfido-diiron(0) def: "A di-mu-sulfido-diiron that has formula Fe2S2." [] synonym: "[Fe2(mu-S)2](0)" RELATED [ChEBI:] synonym: "[Fe2S2](0)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2Fe.2S" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXDOXVAJZFRNF-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "S1[Fe]S[Fe]1" RELATED SMILES [ChEBI:] xref: Gmelin:1780995 "Gmelin Registry Number" is_a: CHEBI:49601 ! di-mu-sulfido-diiron [Term] id: CHEBI:3374 name: capsaicin alt_id: CHEBI:191783 def: "A capsaicinoid that has formula C18H27NO3." [] synonym: "(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus:] synonym: "C18H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Capsaicin" EXACT [KEGG COMPOUND:] synonym: "COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=YKPUWZUDDOIDPM-ZDGHGLDFDE" RELATED InChIKey [ChEBI:] synonym: "Isodecenoic acid vanillylamide" RELATED [ChemIDplus:] synonym: "trans-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus:] synonym: "Zostrix" RELATED [KEGG DRUG:] xref: Beilstein:2816484 "Beilstein Registry Number" xref: ChemIDplus:404-86-4 "CAS Registry Number" xref: KEGG COMPOUND:404-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C06866 "KEGG COMPOUND" xref: KEGG DRUG:D00250 "KEGG DRUG" is_a: CHEBI:46931 ! capsaicinoid relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:38634 ! voltage-gated sodium channel blocker [Term] id: CHEBI:33740 name: tri-mu-sulfido-mu3-sulfido-triferrate(2-) def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." [] synonym: "[3Fe-4S](2-)" RELATED [IUBMB:] synonym: "[Fe3S4](2-)" RELATED [ChEBI:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3Fe.2H2S.2S/h;;;2*1H2;;/p-2/f3Fe.2HS.2S/h;;;2*1h;;/q;;;2*-1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FEEPVOWWYCAVOU-YELUDVOACW" RELATED InChIKey [ChEBI:] synonym: "S1[Fe]2[S-][Fe]3[S-][Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-mu-sulfido-mu3-sulfido-triferrate(II)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:33741 name: chromium group molecular entity synonym: "chromium group molecular entities" RELATED [ChEBI:] synonym: "chromium group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33350 ! chromium group element atom [Term] id: CHEBI:33742 name: tungsten molecular entity synonym: "tungsten compounds" RELATED [ChEBI:] synonym: "tungsten molecular entities" RELATED [ChEBI:] synonym: "tungsten molecular entity" EXACT [ChEBI:] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:27998 ! tungsten atom [Term] id: CHEBI:33743 name: manganese group molecular entity synonym: "manganese group molecular entities" RELATED [ChEBI:] synonym: "manganese group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33352 ! manganese group element atom [Term] id: CHEBI:33744 name: iron group molecular entity synonym: "iron group molecular entities" RELATED [ChEBI:] synonym: "iron group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33356 ! iron group element atom [Term] id: CHEBI:33745 name: copper group molecular entity synonym: "copper group molecular entities" RELATED [ChEBI:] synonym: "copper group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33366 ! copper group element atom [Term] id: CHEBI:33746 name: vanadium group molecular entity synonym: "vanadium group molecular entities" RELATED [ChEBI:] synonym: "vanadium group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33347 ! vanadium group element atom [Term] id: CHEBI:33747 name: nickel group molecular entity synonym: "nickel group molecular entities" RELATED [ChEBI:] synonym: "nickel group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33362 ! nickel group element atom [Term] id: CHEBI:33748 name: nickel molecular entity synonym: "nickel compounds" RELATED [ChEBI:] synonym: "nickel molecular entities" RELATED [ChEBI:] synonym: "nickel molecular entity" EXACT [ChEBI:] is_a: CHEBI:33747 ! nickel group molecular entity relationship: has_part CHEBI:28112 ! nickel [Term] id: CHEBI:33749 name: platinum molecular entity synonym: "platinum compounds" RELATED [ChEBI:] synonym: "platinum molecular entities" RELATED [ChEBI:] synonym: "platinum molecular entity" EXACT [ChEBI:] is_a: CHEBI:33747 ! nickel group molecular entity relationship: has_part CHEBI:33364 ! platinum [Term] id: CHEBI:3375 name: capsanthin def: "A carotenone that has formula C40H56O3." [] synonym: "(3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Capsanthin" EXACT [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYIRVAXUEZSDNC-RDJLEWNRBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2493991 "Beilstein Registry Number" xref: ChemIDplus:465-42-9 "CAS Registry Number" xref: KEGG COMPOUND:465-42-9 "CAS Registry Number" xref: KEGG COMPOUND:C08584 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070265 "LIPID MAPS instance" is_a: CHEBI:35310 ! carotenone [Term] id: CHEBI:33751 name: tri-mu-sulfido-mu3-sulfido-triiron(1+) def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." [] synonym: "[3Fe-4S](+)" RELATED [ChEBI:] synonym: "[3Fe-4S](1+)" RELATED [IUBMB:] synonym: "[Fe3S4](+)" RELATED [ChEBI:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3Fe.4S/q;;+1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=RPARODLSPIFIOT-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "S1[Fe]2S[Fe+]3S[Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(III)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:33752 name: hexonic acid synonym: "aldohexonic acids" RELATED [ChEBI:] synonym: "hexonic acid" EXACT [ChEBI:] synonym: "hexonic acids" RELATED [ChEBI:] is_a: CHEBI:22301 ! aldonic acid [Term] id: CHEBI:33753 name: pentonic acid synonym: "aldopentonic acids" RELATED [ChEBI:] synonym: "pentonic acid" EXACT [ChEBI:] synonym: "pentonic acids" RELATED [ChEBI:] is_a: CHEBI:22301 ! aldonic acid [Term] id: CHEBI:33754 name: trionic acid synonym: "aldotrionic acids" RELATED [ChEBI:] synonym: "trionic acid" EXACT [ChEBI:] synonym: "trionic acids" RELATED [ChEBI:] is_a: CHEBI:22301 ! aldonic acid [Term] id: CHEBI:33755 name: tetronic acid synonym: "aldotetronic acids" RELATED [ChEBI:] synonym: "tetronic acid" EXACT [ChEBI:] synonym: "tetronic acids" RELATED [ChEBI:] is_a: CHEBI:22301 ! aldonic acid [Term] id: CHEBI:33756 name: fuconic acids is_a: CHEBI:33752 ! hexonic acid [Term] id: CHEBI:33760 name: hexonate synonym: "aldohexonates" RELATED [ChEBI:] synonym: "hexonate" EXACT [ChEBI:] synonym: "hexonates" RELATED [ChEBI:] is_a: CHEBI:22299 ! aldonate [Term] id: CHEBI:33761 name: pentonate synonym: "aldopentonates" RELATED [ChEBI:] synonym: "pentonate" EXACT [ChEBI:] synonym: "pentonates" RELATED [ChEBI:] is_a: CHEBI:22299 ! aldonate [Term] id: CHEBI:33762 name: tetronate synonym: "aldotetronates" RELATED [ChEBI:] synonym: "tetronate" EXACT [ChEBI:] synonym: "tetronates" RELATED [ChEBI:] is_a: CHEBI:22299 ! aldonate [Term] id: CHEBI:33763 name: trionate synonym: "aldotrionates" RELATED [ChEBI:] synonym: "trionate" EXACT [ChEBI:] synonym: "trionates" RELATED [ChEBI:] is_a: CHEBI:22299 ! aldonate [Term] id: CHEBI:33764 name: arabinonates is_a: CHEBI:33761 ! pentonate [Term] id: CHEBI:33766 name: L-arabinonates is_a: CHEBI:22595 ! arabinonate relationship: has_functional_parent CHEBI:16501 ! L-arabinonate [Term] id: CHEBI:33767 name: cobalt group molecular entity synonym: "cobalt group molecular entities" RELATED [ChEBI:] synonym: "cobalt group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33358 ! cobalt group element atom [Term] id: CHEBI:33768 name: titanium group molecular entity synonym: "titanium group molecular entities" RELATED [ChEBI:] synonym: "titanium group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33345 ! titanium group element atom [Term] id: CHEBI:33769 name: fuconates is_a: CHEBI:33760 ! hexonate [Term] id: CHEBI:33772 name: gluconic acids is_a: CHEBI:33752 ! hexonic acid [Term] id: CHEBI:33773 name: scandium group molecular entity synonym: "scandium group compounds" RELATED [ChEBI:] synonym: "scandium group molecular entities" RELATED [ChEBI:] synonym: "scandium group molecular entity" EXACT [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity relationship: has_part CHEBI:33335 ! scandium group element atom [Term] id: CHEBI:33775 name: lanthanoid molecular entity synonym: "lanthanoid compounds" RELATED [ChEBI:] synonym: "lanthanoid molecular entities" RELATED [ChEBI:] is_a: CHEBI:33497 ! transition element molecular entity relationship: has_part CHEBI:33319 ! lanthanoid atom [Term] id: CHEBI:33776 name: mannonic acids is_a: CHEBI:33752 ! hexonic acid [Term] id: CHEBI:33777 name: galactonic acids is_a: CHEBI:33752 ! hexonic acid [Term] id: CHEBI:33778 name: galactonates is_a: CHEBI:33760 ! hexonate [Term] id: CHEBI:33779 name: idonic acids is_a: CHEBI:33752 ! hexonic acid [Term] id: CHEBI:3378 name: capsorubin def: "A carotenone that has formula C40H56O4." [] synonym: "(3S,3'S,5R,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" RELATED [CBN:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Capsorubin" EXACT [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVOIABOMXKDDGU-YUURSNASBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2494276 "Beilstein Registry Number" xref: ChemIDplus:470-38-2 "CAS Registry Number" xref: KEGG COMPOUND:470-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C08585 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070048 "LIPID MAPS instance" is_a: CHEBI:35310 ! carotenone [Term] id: CHEBI:33780 name: beryllium molecular entity synonym: "beryllium compounds" RELATED [ChEBI:] synonym: "beryllium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:30501 ! beryllium atom [Term] id: CHEBI:33781 name: rhamnonic acids is_a: CHEBI:33752 ! hexonic acid [Term] id: CHEBI:33782 name: beryllium coordination entity synonym: "beryllium coordination compounds" RELATED [ChEBI:] synonym: "beryllium coordination entities" RELATED [ChEBI:] is_a: CHEBI:33780 ! beryllium molecular entity is_a: CHEBI:35217 ! alkaline earth coordination entity [Term] id: CHEBI:33783 name: beryllium(0) def: "An elemental beryllium that has formula Be." [] synonym: "[Be]" RELATED SMILES [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "Be(0)" RELATED [ChEBI:] synonym: "Ben" RELATED [IUPAC:] synonym: "beryllium" RELATED [ChemIDplus:] synonym: "beryllium metal" RELATED [ChemIDplus:] synonym: "beryllium metallic" RELATED [ChemIDplus:] synonym: "InChI=1/Be" RELATED InChI [ChEBI:] synonym: "InChIKey=ATBAMAFKBVZNFJ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-41-7 "CAS Registry Number" is_a: CHEBI:33784 ! elemental beryllium [Term] id: CHEBI:33784 name: elemental beryllium is_a: CHEBI:33780 ! beryllium molecular entity [Term] id: CHEBI:33785 name: monoatomic beryllium synonym: "atomic beryllium" RELATED [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:33784 ! elemental beryllium [Term] id: CHEBI:33787 name: beryllium dihydride def: "A beryllium hydride that has formula BeH2." [] synonym: "[BeH2]" RELATED [ChEBI:] synonym: "[H][Be][H]" RELATED SMILES [ChEBI:] synonym: "BeH2" RELATED [IUPAC:] synonym: "BeH2" RELATED FORMULA [ChEBI:] synonym: "beryllium dihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Be.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWASOQSEFLDYLC-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Gmelin:28 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7787-52-2 "CAS Registry Number" is_a: CHEBI:33790 ! beryllium hydride [Term] id: CHEBI:33789 name: tetrahydridoberyllate(2-) def: "A beryllium hydride that has formula BeH4." [] synonym: "[H][Be--]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "BeH4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Be.4H/q-2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VBSJAYQRMDVFJU-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tetrahydridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:29 "Gmelin Registry Number" is_a: CHEBI:33790 ! beryllium hydride [Term] id: CHEBI:33790 name: beryllium hydride synonym: "beryllium hydrides" RELATED [ChEBI:] is_a: CHEBI:33782 ! beryllium coordination entity is_a: CHEBI:37762 ! alkaline earth hydride [Term] id: CHEBI:337904 name: 2-\{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}-N-[(3-fluoropyridin-2-yl)methyl]acetamide alt_id: CHEBI:41493 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:38314 ! pyrazines relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:33791 name: canonical nucleoside residue synonym: "canonical nucleoside residues" RELATED [ChEBI:] synonym: "common nucleoside residues" RELATED [CBN:] synonym: "nucleoside residue" RELATED [CBN:] synonym: "standard nucleoside residues" RELATED [ChEBI:] is_a: CHEBI:50320 ! nucleoside residue [Term] id: CHEBI:33792 name: canonical ribonucleoside residue synonym: "canonical ribonucleoside residues" RELATED [ChEBI:] synonym: "common ribonucleoside residue" RELATED [CBN:] synonym: "common ribonucleoside residues" RELATED [CBN:] synonym: "N" RELATED [CBN:] synonym: "Nuc" RELATED [CBN:] synonym: "standard ribonucleoside residues" RELATED [ChEBI:] is_a: CHEBI:33791 ! canonical nucleoside residue [Term] id: CHEBI:33793 name: canonical deoxyribonucleoside residue synonym: "canonical deoxyribonucleoside residues" RELATED [ChEBI:] synonym: "common 2'-deoxyribonucleoside residue" RELATED [CBN:] synonym: "common 2'-deoxyribonucleoside residues" RELATED [CBN:] synonym: "dN" RELATED [CBN:] synonym: "dNuc" RELATED [CBN:] synonym: "standard deoxyribonucleoside residues" RELATED [ChEBI:] is_a: CHEBI:33791 ! canonical nucleoside residue [Term] id: CHEBI:33794 name: tRNA(fMet) synonym: "formylmethionine tRNA" RELATED [ChEBI:] synonym: "transfer RNA-fMet" RELATED [EMBL:] is_a: CHEBI:17843 ! transfer RNA [Term] id: CHEBI:33797 name: glucaric acids is_a: CHEBI:24577 ! hexaric acid [Term] id: CHEBI:33798 name: tetraric acid anion synonym: "tetrarate" RELATED [ChEBI:] synonym: "tetrarates" RELATED [ChEBI:] synonym: "tetraric acid anions" RELATED [ChEBI:] is_a: CHEBI:22289 ! aldaric acid anion [Term] id: CHEBI:3380 name: captopril alt_id: CHEBI:544750 alt_id: CHEBI:545908 alt_id: CHEBI:554297 alt_id: CHEBI:566325 alt_id: CHEBI:567455 alt_id: CHEBI:568894 alt_id: CHEBI:578389 alt_id: CHEBI:586284 alt_id: CHEBI:605940 alt_id: CHEBI:611102 def: "A sulfur-containing carboxylic acid with a pyrrolidine substituent at C-1. Used as anti-hypertensive ACE inhibitor drug." [] synonym: "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acepress" RELATED BRAND_NAME [DrugBank:] synonym: "Apopril" RELATED BRAND_NAME [DrugBank:] synonym: "C9H15NO3S" RELATED FORMULA [KEGG DRUG:] synonym: "C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "Capoten" RELATED BRAND_NAME [DrugBank:] synonym: "Captolane" RELATED BRAND_NAME [DrugBank:] synonym: "captopril" RELATED INN [ChemIDplus:] synonym: "captoprilum" RELATED INN [ChemIDplus:] synonym: "Captopryl" RELATED [DrugBank:] synonym: "Captoril" RELATED BRAND_NAME [DrugBank:] synonym: "Cesplon" RELATED BRAND_NAME [DrugBank:] synonym: "CP" RELATED [ChEBI:] synonym: "D-2-methyl-3-mercaptopropanoyl-L-proline" RELATED [ChemIDplus:] synonym: "D-3-mercapto-2-methylpropanoyl-L-proline" RELATED [ChemIDplus:] synonym: "Dilabar" RELATED BRAND_NAME [DrugBank:] synonym: "Garranil" RELATED BRAND_NAME [DrugBank:] synonym: "Hypertil" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAKRSMQSSFJEIM-ABFVFRESDF" RELATED InChIKey [ChEBI:] synonym: "L-Captopril" RELATED [DrugBank:] synonym: "Lopirin" RELATED BRAND_NAME [DrugBank:] synonym: "Tenosbon" RELATED BRAND_NAME [DrugBank:] synonym: "Tensobon" RELATED BRAND_NAME [DrugBank:] synonym: "Tensoprel" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:477887 "Beilstein Registry Number" xref: ChemIDplus:62571-86-2 "CAS Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: DrugBank:DB01197 "DrugBank" xref: KEGG DRUG:62571-86-2 "CAS Registry Number" xref: KEGG DRUG:D00251 "KEGG DRUG" xref: NIST Chemistry WebBook:62571-86-2 "CAS Registry Number" xref: Patent:US4046889 "Patent" xref: Patent:US4105776 "Patent" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:47908 ! alkanethiol relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:33801 name: D-glucarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen D-glucarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35392 ! glucarate(1-) relationship: is_conjugate_acid_of CHEBI:30612 ! D-glucarate(2-) relationship: is_conjugate_base_of CHEBI:16002 ! D-glucaric acid [Term] id: CHEBI:33804 name: gluconates is_a: CHEBI:33760 ! hexonate [Term] id: CHEBI:33805 name: 2-amino-2-deoxy-D-gluconate alt_id: CHEBI:11503 alt_id: CHEBI:12960 alt_id: CHEBI:19444 alt_id: CHEBI:20992 synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](N)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4-,5-/m1/s1/fC6H12NO6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-HSJUNKAKDB" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:18391 ! D-gluconate relationship: is_conjugate_base_of CHEBI:17784 ! 2-amino-2-deoxy-D-gluconic acid [Term] id: CHEBI:33806 name: deuterium hydrogen oxide def: "A water that has formula DHO." [] synonym: "((2)H1)water" RELATED [IUPAC:] synonym: "[H]O[2H]" RELATED SMILES [ChEBI:] synonym: "[ODH]" RELATED [MolBase:] synonym: "deuterium hydrogen oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "DHO" RELATED FORMULA [ChEBI:] synonym: "H(2)HO" RELATED [IUPAC:] synonym: "halbschweres Wasser" RELATED [ChEBI:] synonym: "HDO" RELATED [ChEBI:] synonym: "InChI=1/H2O/h1H2/i/hD/f/i1D" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-MBRDSWLJGG" RELATED InChIKey [ChEBI:] synonym: "semiheavy water" RELATED [ChEBI:] synonym: "water-d1" RELATED [NIST Chemistry WebBook:] xref: Gmelin:115 "Gmelin Registry Number" xref: MolBase:1649 "MolBase" xref: NIST Chemistry WebBook:14940-63-7 "CAS Registry Number" is_a: CHEBI:15377 ! water [Term] id: CHEBI:33807 name: penturonic acid synonym: "penturonic acid" EXACT [ChEBI:] synonym: "penturonic acids" RELATED [ChEBI:] is_a: CHEBI:27252 ! uronic acid [Term] id: CHEBI:33808 name: galacturonic acids is_a: CHEBI:24592 ! hexuronic acid [Term] id: CHEBI:33809 name: digalacturonic acid synonym: "C12H18O13" RELATED FORMULA [ChEBI:] synonym: "Digalacturonic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02273 "KEGG COMPOUND" is_a: CHEBI:33808 ! galacturonic acids is_a: CHEBI:35317 ! glycosylgalactose relationship: is_conjugate_acid_of CHEBI:28737 ! digalacturonate [Term] id: CHEBI:3381 name: (-)-car-3-ene def: "A car-3-ene that has formula C10H16." [] synonym: "(-)-3-Carene" RELATED [KEGG COMPOUND:] synonym: "(-)-Delta(3)-carene" RELATED [ChEBI:] synonym: "(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Car-3-ene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQOFWKZOCNGFEC-DTWKUNHWBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2037862 "Beilstein Registry Number" xref: KEGG COMPOUND:20296-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C09839 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102120015 "LIPID MAPS instance" is_a: CHEBI:35661 ! car-3-ene relationship: is_enantiomer_of CHEBI:7 ! (+)-car-3-ene [Term] id: CHEBI:33811 name: hydrogen tritium oxide def: "A water that has formula HOT." [] synonym: "((3)H1)water" RELATED [IUPAC:] synonym: "[H]O[3H]" RELATED SMILES [ChEBI:] synonym: "H(3)HO" RELATED [IUPAC:] synonym: "HOT" RELATED FORMULA [ChEBI:] synonym: "HTO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "hydrogen tritium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O/h1H2/i/hT/f/i1T" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-ZOXDNJSNGH" RELATED InChIKey [ChEBI:] synonym: "monotritiated water" RELATED [ChemIDplus:] synonym: "tritiated water (HTO)" RELATED [ChemIDplus:] synonym: "water-t" RELATED [NIST Chemistry WebBook:] synonym: "water-t1" RELATED [ChEBI:] xref: ChemIDplus:13670-17-2 "CAS Registry Number" xref: Gmelin:114 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13670-17-2 "CAS Registry Number" is_a: CHEBI:15377 ! water [Term] id: CHEBI:33812 name: galacturonates is_a: CHEBI:24591 ! hexuronate [Term] id: CHEBI:33813 name: ((18)O)water def: "A water that has formula H2O." [] synonym: "((18)O)water" EXACT IUPAC_NAME [IUPAC:] synonym: "(18)OH2" RELATED [ChEBI:] synonym: "[H][18O][H]" RELATED SMILES [ChEBI:] synonym: "H2(18)O" RELATED [IUPAC:] synonym: "H2O" RELATED FORMULA [ChEBI:] synonym: "heavy-oxygen water" RELATED [ChEBI:] synonym: "InChI=1/H2O/h1H2/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-NJFSPNSNET" RELATED InChIKey [ChEBI:] synonym: "water-(18)O" RELATED [NIST Chemistry WebBook:] xref: Gmelin:130 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14314-42-2 "CAS Registry Number" is_a: CHEBI:15377 ! water relationship: has_part CHEBI:33815 ! oxygen-18 atom [Term] id: CHEBI:33815 name: oxygen-18 atom def: "The stable isotope of oxygen with relative atomic mass 17.999160 and 0.205 atom percent natural abundance." [] synonym: "(18)8O" RELATED [IUPAC:] synonym: "(18)O" RELATED [IUPAC:] synonym: "[18O]" RELATED SMILES [ChEBI:] synonym: "heavy oxygen" RELATED [ChEBI:] synonym: "InChI=1/O/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-NJFSPNSNEX" RELATED InChIKey [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxygen, isotope of mass 18" RELATED [ChemIDplus:] synonym: "oxygen-18" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen-18" RELATED [ChEBI:] synonym: "schwerer Sauerstoff" RELATED [ChEBI:] xref: ChemIDplus:14797-71-8 "CAS Registry Number" xref: Gmelin:17562 "Gmelin Registry Number" is_a: CHEBI:25805 ! oxygen atom [Term] id: CHEBI:33816 name: guluronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24463 ! guluronates relationship: is_conjugate_acid_of CHEBI:24464 ! guluronic acid [Term] id: CHEBI:33817 name: L-guluronate def: "A guluronate that has formula C6H9O7." [] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-NINMGFEIDY" RELATED InChIKey [ChEBI:] synonym: "L-guluronate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33816 ! guluronate relationship: is_conjugate_base_of CHEBI:28378 ! L-guluronic acid [Term] id: CHEBI:33818 name: oxygen-16 atom def: "The stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen." [] synonym: "(16)8O" RELATED [IUPAC:] synonym: "(16)O" RELATED [IUPAC:] synonym: "[16O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-IGMARMGPEH" RELATED InChIKey [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxygen-16" RELATED [ChEBI:] synonym: "oxygen-16" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:17560 "Gmelin Registry Number" is_a: CHEBI:25805 ! oxygen atom [Term] id: CHEBI:33819 name: oxygen-17 atom def: "The stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen." [] synonym: "(17)8O" RELATED [IUPAC:] synonym: "(17)O" RELATED [IUPAC:] synonym: "[17O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-OUBTZVSYEZ" RELATED InChIKey [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxygen, isotope of mass 17" RELATED [ChemIDplus:] synonym: "oxygen-17" RELATED [ChEBI:] synonym: "oxygen-17" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13968-48-4 "CAS Registry Number" xref: Gmelin:17561 "Gmelin Registry Number" is_a: CHEBI:25805 ! oxygen atom [Term] id: CHEBI:33820 name: iduronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24768 ! iduronates relationship: is_conjugate_base_of CHEBI:24769 ! iduronic acid [Term] id: CHEBI:33821 name: mannuronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:25175 ! mannuronates relationship: is_conjugate_base_of CHEBI:25176 ! mannuronic acid [Term] id: CHEBI:33822 name: organic hydroxy compound def: "An organic compound having at least one hydroxy group attached to a carbon atom." [] synonym: "hydroxy compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "organic hydroxy compounds" RELATED [ChEBI:] is_a: CHEBI:24651 ! hydroxides is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33823 name: enol def: "Alkenols; the term refers specifically to vinylic alcohols, which have the structure HOCR'=CR2. Enols are tautomeric with aldehydes (R' = H) or ketones (R' =/= H)." [] synonym: "alkenols" RELATED [IUPAC:] synonym: "enol" EXACT [IUPAC:] synonym: "enols" RELATED [ChEBI:] synonym: "enols" EXACT IUPAC_NAME [IUPAC:] synonym: "O\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:33824 name: ynol def: "Alk-1-yn-1-ols, RC#COH; tautomeric with ketenes RCH=C=O." [] synonym: "alk-1-yn-1-ols" RELATED [IUPAC:] synonym: "OC#C[*]" RELATED SMILES [ChEBI:] synonym: "ynol" EXACT [IUPAC:] synonym: "ynols" EXACT IUPAC_NAME [IUPAC:] synonym: "ynols" RELATED [ChEBI:] is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:33826 name: 1-methoxycyclohexa-1,3-dien-5-yne def: "A benzyne that has formula C7H6O." [] synonym: "1-methoxycyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "COC1=CC=CC#C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWRBXCYMNIQNBC-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:4369639 "Beilstein Registry Number" is_a: CHEBI:33667 ! benzyne relationship: has_parent_hydride CHEBI:33668 ! 1,2-didehydrobenzene [Term] id: CHEBI:33828 name: xylonic acid synonym: "C5H10O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33845 ! xylonic acids relationship: is_conjugate_acid_of CHEBI:27345 ! xylonate [Term] id: CHEBI:3383 name: caranine def: "An indolizidine alkaloid that has formula C16H17NO3." [] synonym: "(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxylycorine" RELATED [ChEBI:] synonym: "9,10-methylenedioxygalanth-3(12)-en-1alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caranine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKYSLILSDJBMCU-DAXOMENPBC" RELATED InChIKey [ChEBI:] xref: Beilstein:30363 "Beilstein Registry Number" xref: KEGG COMPOUND:477-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C08521 "KEGG COMPOUND" is_a: CHEBI:38511 ! indolizidine alkaloid relationship: has_parent_hydride CHEBI:35646 ! galanthan [Term] id: CHEBI:33830 name: galacturonic acid alt_id: CHEBI:24176 alt_id: CHEBI:5261 synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Galacturonic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:14982-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C08348 "KEGG COMPOUND" is_a: CHEBI:33808 ! galacturonic acids relationship: is_conjugate_acid_of CHEBI:24175 ! galacturonate [Term] id: CHEBI:33831 name: 2-methoxycyclohexa-1,3-dien-5-yne def: "A benzyne that has formula C7H6O." [] synonym: "2-methoxycyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "COC1=CC#CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AJHVOUXZDQIOQT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:2960074 "Beilstein Registry Number" is_a: CHEBI:33667 ! benzyne relationship: has_parent_hydride CHEBI:33668 ! 1,2-didehydrobenzene [Term] id: CHEBI:33832 name: organic cyclic compound synonym: "organic cyclic compounds" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33833 name: heteroarene def: "A heterocyclic compound formally derived from an arene by replacement of one or more methine (-C=) and/or vinylene (-CH=CH-) groups by trivalent or divalent heteroatoms, respectively, in such a way as to maintain the continuous pi-electron system characteristic of aromatic systems and a number of out-of-plane pi-electrons corresponding to the Hueckel rule (4n+2)." [] synonym: "hetarenes" RELATED [IUPAC:] synonym: "heteroarenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33659 ! organic aromatic compound [Term] id: CHEBI:33835 name: anthrone alt_id: CHEBI:305199 def: "A tricyclic, aromatic compound derived from anthracene by the addition of an oxo- substituent at C-9." [] synonym: "9(10H)-anthracenone" RELATED [NIST Chemistry WebBook:] synonym: "9,10-dihydro-9-oxoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "9-oxoanthracene" RELATED [ChemIDplus:] synonym: "anthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "anthranone" RELATED [ChemIDplus:] synonym: "anthrone" EXACT [NIST Chemistry WebBook:] synonym: "Az-O" RELATED [ChEBI:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "carbothrone" RELATED [ChemIDplus:] synonym: "InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RJGDLRCDCYRQOQ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=C1c2ccccc2Cc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1910173 "Beilstein Registry Number" xref: ChemIDplus:90-44-8 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: Gmelin:875472 "Gmelin Registry Number" xref: NIST Chemistry WebBook:90-44-8 "CAS Registry Number" is_a: CHEBI:46955 ! anthracenes relationship: is_tautomer_of CHEBI:40753 ! 9-anthrol [Term] id: CHEBI:33836 name: benzenoid aromatic compound synonym: "benzenoid aromatic compounds" RELATED [ChEBI:] synonym: "benzenoid compound" RELATED [ChEBI:] is_a: CHEBI:33598 ! carbocyclic compound is_a: CHEBI:33659 ! organic aromatic compound [Term] id: CHEBI:33837 name: conjugated protein def: "Conjugated protein is a protein that contains a non-peptide component, usually in stoichiometric proportion." [] synonym: "complex protein" RELATED [COMe:] synonym: "conjugated proteins" EXACT IUPAC_NAME [IUPAC:] xref: COMe:PRX000001 "COMe" is_a: CHEBI:36080 ! protein [Term] id: CHEBI:33838 name: nucleoside alt_id: CHEBI:13661 alt_id: CHEBI:25611 alt_id: CHEBI:7647 def: "Nucleosides are ribosyl or deoxyribosyl derivatives of the pyrimidine or purine bases adenine, guanine, xanthine, thymine, cytosine, and uracil." [] synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "nucleoside" EXACT [UniProt:] synonym: "Nucleoside" EXACT [KEGG COMPOUND:] synonym: "nucleosides" EXACT IUPAC_NAME [IUPAC:] synonym: "nucleosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C00801 "KEGG COMPOUND" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26912 ! oxolanes relationship: has_part CHEBI:18282 ! nucleobase relationship: has_part CHEBI:25901 ! pentose [Term] id: CHEBI:33839 name: macromolecule def: "A macromolecule is a molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass." [] synonym: "macromolecule" EXACT IUPAC_NAME [IUPAC:] synonym: "macromolecules" RELATED [ChEBI:] synonym: "polymer" RELATED [ChEBI:] synonym: "polymer molecule" RELATED [IUPAC:] synonym: "polymers" RELATED [ChEBI:] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:33840 name: gulonic acids is_a: CHEBI:33752 ! hexonic acid [Term] id: CHEBI:33841 name: altronic acids is_a: CHEBI:33752 ! hexonic acid [Term] id: CHEBI:338412 name: (-)-anisomycin alt_id: CHEBI:2737 alt_id: CHEBI:40748 def: "An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system." [] synonym: "(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate" RELATED [ChemIDplus:] synonym: "2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate" RELATED [ChemIDplus:] synonym: "2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine" RELATED [ChemIDplus:] synonym: "Anisomycin" RELATED [KEGG COMPOUND:] synonym: "C14H19NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKJYKKNCCRKFSL-RDBSUJKOBB" RELATED InChIKey [ChEBI:] xref: Beilstein:20705 "Beilstein Registry Number" xref: ChEMBL:16005213 "PubMed citation" xref: ChEMBL:6834379 "PubMed citation" xref: ChemIDplus:22862-76-6 "CAS Registry Number" xref: KEGG COMPOUND:22862-76-6 "CAS Registry Number" xref: KEGG COMPOUND:C11281 "KEGG COMPOUND" xref: PDBeChem:ANM "PDBeChem" is_a: CHEBI:25558 ! organonitrogen heterocyclic antibiotic is_a: CHEBI:46777 ! monohydroxypyrrolidine relationship: has_role CHEBI:35442 ! antiparasitic drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor [Term] id: CHEBI:33842 name: aromatic annulene synonym: "aromatic annulenes" RELATED [ChEBI:] is_a: CHEBI:33662 ! annulene is_a: CHEBI:33847 ! monocyclic arene [Term] id: CHEBI:33843 name: arabinonic acids is_a: CHEBI:33753 ! pentonic acid [Term] id: CHEBI:33844 name: ribonic acids is_a: CHEBI:33753 ! pentonic acid [Term] id: CHEBI:33845 name: xylonic acids is_a: CHEBI:33753 ! pentonic acid [Term] id: CHEBI:33847 name: monocyclic arene def: "A monocyclic aromatic hydrocarbon." [] synonym: "monocyclic arenes" RELATED [ChEBI:] is_a: CHEBI:33658 ! arene [Term] id: CHEBI:33848 name: polycyclic arene def: "A polycyclic aromatic hydrocarbon." [] synonym: "PAH" RELATED [ChEBI:] synonym: "PAHs" RELATED [ChEBI:] synonym: "polycyclic arenes" RELATED [ChEBI:] synonym: "polycyclic aromatic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33658 ! arene is_a: CHEBI:33666 ! polycyclic hydrocarbon [Term] id: CHEBI:33849 name: [14]annulene def: "An aromatic annulene that has formula C14H14." [] synonym: "[14]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYQWRHUSMUEYST-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:2552379 "Beilstein Registry Number" is_a: CHEBI:33842 ! aromatic annulene [Term] id: CHEBI:3385 name: carbachol alt_id: CHEBI:100892 def: "An ammonium salt that has formula C6H15N2O2.Cl." [] synonym: "(2-Carbamoyloxyethyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "(2-Hydroxyethyl)trimethyl ammonium chloride carbamate" RELATED [ChemIDplus:] synonym: "(2-Hydroxyethyl)trimethylammonium chloride carbamate" RELATED [ChemIDplus:] synonym: "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride" RELATED [ChemIDplus:] synonym: "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride" RELATED [ChemIDplus:] synonym: "2-(carbamoyloxy)-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].C[N+](C)(C)CCOC(N)=O" RELATED SMILES [ChEBI:] synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:] synonym: "C6H15N2O2.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "carbachol" RELATED INN [WHO MedNet:] synonym: "carbachol" EXACT [ChemIDplus:] synonym: "Carbachol chloride" RELATED [ChemIDplus:] synonym: "carbacholum" RELATED INN [WHO MedNet:] synonym: "carbacol" RELATED INN [WHO MedNet:] synonym: "Choline carbamate chloride" RELATED [ChemIDplus:] synonym: "Choline chloride, carbamate" RELATED [ChemIDplus:] synonym: "Choline chlorine carbamate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H/fC6H15N2O2.Cl/h7H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIXAANGOTKPUOY-MLFJRGSCCV" RELATED InChIKey [ChEBI:] synonym: "Karbachol" RELATED [ChemIDplus:] synonym: "Karbamoylcholin chlorid" RELATED [ChemIDplus:] xref: Beilstein:3917459 "Beilstein Registry Number" xref: ChemIDplus:51-83-2 "CAS Registry Number" xref: DrugBank:DB00411 "DrugBank" xref: KEGG DRUG:D00524 "KEGG DRUG" xref: Patent:DE539329 "Patent" xref: Patent:US1894162 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:47704 ! ammonium salt relationship: has_role CHEBI:38325 ! muscarinic agonist relationship: has_role CHEBI:47958 ! nicotinic agonist [Term] id: CHEBI:33852 name: [18]annulene def: "An aromatic annulene that has formula C18H18." [] synonym: "[18]-annulene" RELATED [NIST Chemistry WebBook:] synonym: "[18]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]c1cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=STQWAGYDANTDNA-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:1906386 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2040-73-5 "CAS Registry Number" is_a: CHEBI:33842 ! aromatic annulene [Term] id: CHEBI:33853 name: phenols alt_id: CHEBI:13664 alt_id: CHEBI:13825 alt_id: CHEBI:25969 alt_id: CHEBI:2857 def: "Compounds having one or more hydroxy groups attached to a benzene or other arene ring." [] synonym: "arenols" RELATED [IUPAC:] synonym: "aryl alcohol" RELATED [UniProt:] synonym: "Aryl alcohol" RELATED [KEGG COMPOUND:] synonym: "phenols" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C15584 "KEGG COMPOUND" is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:33854 name: aromatic alcohol alt_id: CHEBI:13818 alt_id: CHEBI:22620 alt_id: CHEBI:2831 is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:33855 name: arenecarbaldehyde alt_id: CHEBI:13819 alt_id: CHEBI:22621 alt_id: CHEBI:2832 synonym: "an aromatic aldehyde" RELATED [UniProt:] synonym: "arenecarbaldehyde" EXACT [ChEBI:] synonym: "arenecarbaldehydes" RELATED [ChEBI:] synonym: "Aromatic aldehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00193 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:33856 name: aromatic amino acid alt_id: CHEBI:13820 alt_id: CHEBI:22623 alt_id: CHEBI:2835 synonym: "Aromatic amino acid" EXACT [KEGG COMPOUND:] synonym: "aromatic amino acid" EXACT [UniProt:] synonym: "aromatic amino acids" RELATED [ChEBI:] synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01021 "KEGG COMPOUND" is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:33857 name: aromatic primary alcohol alt_id: CHEBI:13823 alt_id: CHEBI:22628 alt_id: CHEBI:2838 is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:33860 name: aromatic amine alt_id: CHEBI:22622 alt_id: CHEBI:2834 is_a: CHEBI:32952 ! amine [Term] id: CHEBI:33861 name: transition element coordination entity synonym: "transition element coordination entities" RELATED [ChEBI:] synonym: "transition metal coordination compounds" RELATED [ChEBI:] synonym: "transition metal coordination entities" RELATED [ChEBI:] is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33497 ! transition element molecular entity [Term] id: CHEBI:33862 name: platinum coordination entity synonym: "platinum coordination compounds" RELATED [ChEBI:] synonym: "platinum coordination entities" RELATED [ChEBI:] synonym: "platinum coordination entity" EXACT [ChEBI:] is_a: CHEBI:33749 ! platinum molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:33863 name: cis-bis(mu-acetato)[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+) def: "A rhodium coordination entity that has formula C16H24N6O4Rh2." [] synonym: "C16H24N6O4Rh2" RELATED FORMULA [ChEBI:] synonym: "CC#[N][Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[N]#CC)([N]#CC)[N]#CC" RELATED SMILES [ChEBI:] synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)6](2+)" RELATED [ChEBI:] synonym: "cis-[{Rh(NCMe)3}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis[tris(acetonitrile)rhodium](Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6C2H3N.2C2H4O2.2Rh/c6*1-2-3;2*1-2(3)4;;/h6*1H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-2/f6C2H3N.2C2H3O2.2Rh/q;;;;;;2*-1;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=TYCHTLNVSSRTRF-IUDOLTDVCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:33889 ! rhodium coordination entity [Term] id: CHEBI:33864 name: gulonates is_a: CHEBI:33760 ! hexonate [Term] id: CHEBI:33865 name: rhamnonates is_a: CHEBI:33760 ! hexonate [Term] id: CHEBI:33866 name: mannonates is_a: CHEBI:33760 ! hexonate [Term] id: CHEBI:33867 name: idonates is_a: CHEBI:33760 ! hexonate [Term] id: CHEBI:33868 name: altronates is_a: CHEBI:33760 ! hexonate [Term] id: CHEBI:33869 name: ribonates is_a: CHEBI:33761 ! pentonate [Term] id: CHEBI:3387 name: carbamazepine alt_id: CHEBI:115086 alt_id: CHEBI:158080 alt_id: CHEBI:412183 def: "An iminostilbene derivative with a carbamoyl group at the azepine nitrogen, used as an anticonvulsant." [] synonym: "5-Carbamoyl-5H-dibenz(b,f)azepine" RELATED [ChemIDplus:] synonym: "5-carbamoyl-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "5-Carbamoyl-5H-dibenzo(b,f)azepine" RELATED [ChemIDplus:] synonym: "5-Carbamyl-5H-dibenzo(b,f)azepine" RELATED [ChemIDplus:] synonym: "5H-Dibenz(b,f)azepine-5-carboxamide" RELATED [ChemIDplus:] synonym: "5H-dibenzo[b,f]azepine-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbamazepen" RELATED [ChemIDplus:] synonym: "carbamazepina" RELATED INN [ChemIDplus:] synonym: "carbamazepine" RELATED INN [ChemIDplus:] synonym: "carbamazepinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)/f/h16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFGPTBGBLSHEPO-ZHLVXTBQCX" RELATED InChIKey [ChEBI:] synonym: "NC(=O)N1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1246090 "Beilstein Registry Number" xref: ChEMBL:10411478 "PubMed citation" xref: ChemIDplus:298-46-4 "CAS Registry Number" xref: CiteXplore:7602118 "PubMed citation" xref: DrugBank:DB00564 "DrugBank" xref: KEGG COMPOUND:298-46-4 "CAS Registry Number" xref: KEGG COMPOUND:C06868 "KEGG COMPOUND" xref: KEGG DRUG:D00252 "KEGG DRUG" xref: NIST Chemistry WebBook:298-46-4 "CAS Registry Number" is_a: CHEBI:47804 ! dibenzoazepine relationship: has_role CHEBI:35623 ! anticonvulsant [Term] id: CHEBI:33871 name: glycerate synonym: "C3H5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24347 ! glycerates [Term] id: CHEBI:33872 name: allaric acids is_a: CHEBI:24577 ! hexaric acid [Term] id: CHEBI:33873 name: idaric acids is_a: CHEBI:24577 ! hexaric acid [Term] id: CHEBI:33874 name: mannaric acids is_a: CHEBI:24577 ! hexaric acid [Term] id: CHEBI:33875 name: altraric acids synonym: "talaric acids" RELATED [ChEBI:] is_a: CHEBI:24577 ! hexaric acid [Term] id: CHEBI:33883 name: fructuronic acids is_a: CHEBI:24592 ! hexuronic acid [Term] id: CHEBI:33885 name: alpha-D-galacturonic acid alt_id: CHEBI:22384 alt_id: CHEBI:33884 alt_id: CHEBI:40543 def: "The alpha-anomer of D-galacturonic acid." [] synonym: "alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-GEINSNLXDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1285547 "Beilstein Registry Number" xref: Gmelin:1221534 "Gmelin Registry Number" xref: PDBeChem:ADA "PDBeChem" is_a: CHEBI:4153 ! D-galactopyranuronic acid relationship: is_conjugate_acid_of CHEBI:58658 ! alpha-D-galacturonate [Term] id: CHEBI:33886 name: glucuronic acids is_a: CHEBI:24592 ! hexuronic acid [Term] id: CHEBI:33887 name: rhodium molecular entity synonym: "rhodium compounds" RELATED [ChEBI:] synonym: "rhodium molecular entities" RELATED [ChEBI:] synonym: "rhodium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33767 ! cobalt group molecular entity relationship: has_part CHEBI:33359 ! rhodium atom [Term] id: CHEBI:33888 name: cobalt molecular entity synonym: "cobalt compounds" RELATED [ChEBI:] synonym: "cobalt molecular entities" RELATED [ChEBI:] synonym: "cobalt molecular entity" EXACT [ChEBI:] is_a: CHEBI:33767 ! cobalt group molecular entity relationship: has_part CHEBI:27638 ! cobalt atom [Term] id: CHEBI:33889 name: rhodium coordination entity synonym: "rhodium coordination compound" RELATED [ChEBI:] synonym: "rhodium coordination compounds" RELATED [ChEBI:] synonym: "rhodium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33767 ! cobalt group molecular entity is_a: CHEBI:33887 ! rhodium molecular entity [Term] id: CHEBI:33890 name: cobalt coordination entity synonym: "cobalt coordination compounds" RELATED [ChEBI:] synonym: "cobalt coordination entities" RELATED [ChEBI:] synonym: "cobalt coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:33888 ! cobalt molecular entity [Term] id: CHEBI:33891 name: hexaamminerhodium(3+) def: "A rhodium coordination entity that has formula H18N6Rh." [] synonym: "[H][N]([H])([H])[Rh+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Rh(NH3)6](3+)" RELATED [MolBase:] synonym: "H18N6Rh" RELATED FORMULA [ChEBI:] synonym: "hexaamminerhodium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6H3N.Rh/h6*1H3;/q;;;;;;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=JGYYKTIOJIEIKU-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "RHODIUM HEXAMINE ION" RELATED [PDBeChem:] xref: Gmelin:184932 "Gmelin Registry Number" xref: MolBase:354 "MolBase" xref: PDBeChem:RHD "PDBeChem" is_a: CHEBI:33889 ! rhodium coordination entity [Term] id: CHEBI:33892 name: iron coordination entity synonym: "iron coordination compounds" RELATED [ChEBI:] synonym: "iron coordination entities" RELATED [ChEBI:] synonym: "iron coordination entity" EXACT [ChEBI:] is_a: CHEBI:24873 ! iron molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:33893 name: reagent def: "A test substance that is added to a system in order to bring about a reaction or to see whether a reaction occurs." [] synonym: "reactif" RELATED [IUPAC:] synonym: "reactivo" RELATED [IUPAC:] synonym: "reagent" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:33894 name: cis-bis(mu-acetato)[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+) def: "A rhodium coordination entity that has formula C12H22N4O6Rh2." [] synonym: "[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[O]([H])[H])([N]#CC)[N]#CC" RELATED SMILES [ChEBI:] synonym: "C12H22N4O6Rh2" RELATED FORMULA [ChEBI:] synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)4(H2O)2](2+)" RELATED [ChEBI:] synonym: "cis-[{Rh(NCMe)2(OH2)}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis{[bis(acetonitrile)]aquarhodium}(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/4C2H3N.2C2H4O2.2H2O.2Rh/c4*1-2-3;2*1-2(3)4;;;;/h4*1H3;2*1H3,(H,3,4);2*1H2;;/q;;;;;;;;2*+2/p-2/f4C2H3N.2C2H3O2.2H2O.2Rh/q;;;;2*-1;;;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=LEJMHDZCTQZNRY-GANZGUEQCA" RELATED InChIKey [ChEBI:] xref: Gmelin:1004932 "Gmelin Registry Number" is_a: CHEBI:33889 ! rhodium coordination entity [Term] id: CHEBI:33895 name: cis-bis(mu-acetato)[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+) def: "A rhodium coordination entity that has formula C8H20N2O8Rh2." [] synonym: "[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([O]([H])[H])[O]([H])[H])([N]#CC)[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "C8H20N2O8Rh2" RELATED FORMULA [ChEBI:] synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)2(H2O)4](2+)" RELATED [ChEBI:] synonym: "cis-[{Rh(NCMe)(OH2)2}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis[(acetonitrile)diaquarhodium](Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C2H3N.2C2H4O2.4H2O.2Rh/c2*1-2-3;2*1-2(3)4;;;;;;/h2*1H3;2*1H3,(H,3,4);4*1H2;;/q;;;;;;;;2*+2/p-2/f2C2H3N.2C2H3O2.4H2O.2Rh/q;;2*-1;;;;;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=FFEGEOYBRUCQIA-WSEUZYBHCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33889 ! rhodium coordination entity [Term] id: CHEBI:33896 name: guluronic acids is_a: CHEBI:24592 ! hexuronic acid [Term] id: CHEBI:33897 name: iduronic acids is_a: CHEBI:24592 ! hexuronic acid [Term] id: CHEBI:33898 name: mannuronic acids is_a: CHEBI:24592 ! hexuronic acid [Term] id: CHEBI:33899 name: tagaturonic acids is_a: CHEBI:24592 ! hexuronic acid [Term] id: CHEBI:3390 name: carbaryl alt_id: CHEBI:166028 def: "A carbamate ester that has formula C12H11NO2." [] synonym: "1-Naphthalenol, methylcarbamate" RELATED [ChemIDplus:] synonym: "1-Naphthalenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "1-Naphthyl N-methylcarbamate" RELATED [ChEBI:] synonym: "alpha-Naphthyl N-methylcarbamate" RELATED [ChEBI:] synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbaril" RELATED [KEGG COMPOUND:] synonym: "Carbaryl" EXACT [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVXBEEMKQHEXEN-NDKGDYFDCM" RELATED InChIKey [ChEBI:] synonym: "N-Methyl-1-naphthyl carbamate" RELATED [ChemIDplus:] synonym: "N-Methyl-alpha-naphthylurethan" RELATED [ChemIDplus:] synonym: "naphthalen-1-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sevin" RELATED [ChemIDplus:] xref: ChemIDplus:63-25-2 "CAS Registry Number" xref: KEGG COMPOUND:63-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C07491 "KEGG COMPOUND" xref: NIST Chemistry WebBook:63-25-2 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35219 ! plant growth retardant relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:33900 name: tagaturonate synonym: "tagaturonates" RELATED [ChEBI:] is_a: CHEBI:24591 ! hexuronate [Term] id: CHEBI:33901 name: fructuronates is_a: CHEBI:24591 ! hexuronate [Term] id: CHEBI:33903 name: glucuronates is_a: CHEBI:24591 ! hexuronate [Term] id: CHEBI:33904 name: molluscicide def: "A substance used to destroy pests of the phylum Mollusca." [] synonym: "molluscicides" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:33905 name: heptose def: "A seven-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldoheptose) or a ketone group at position 2 (ketoheptose)." [] synonym: "heptose" EXACT [ChEBI:] synonym: "heptoses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:33906 name: cobalt corrinoid synonym: "cobalt corrinoids" RELATED [ChEBI:] synonym: "cobalt-corrinoids" RELATED [ChEBI:] is_a: CHEBI:33890 ! cobalt coordination entity is_a: CHEBI:33909 ! metallotetrapyrrole is_a: CHEBI:33913 ! corrinoid [Term] id: CHEBI:33907 name: cob(III)yrinic acid alt_id: CHEBI:23344 alt_id: CHEBI:3800 def: "A cobyrinic acid that has formula C45H59CoN4O14." [] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(III)" RELATED [ChEBI:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H59CoN4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cobyrinate" RELATED [KEGG COMPOUND:] synonym: "cobyrinic acid" RELATED [CBN:] synonym: "Cobyrinic acid" RELATED [KEGG COMPOUND:] synonym: "Cobyrinsaeure" RELATED [ChEBI:] synonym: "InChI=1/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H59N4O14.Co/h50,52,54,56,58,60,62H;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=SXATWJGWOIKDIW-TXUJKVHLDG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33593-50-9 "CAS Registry Number" xref: Gmelin:480742 "Gmelin Registry Number" xref: KEGG COMPOUND:33593-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C05773 "KEGG COMPOUND" is_a: CHEBI:23389 ! cobalt-corrinoid heptacarboxylic acid is_a: CHEBI:52500 ! cobyrinic acid relationship: has_functional_parent CHEBI:17926 ! hydrogenobyrinic acid [Term] id: CHEBI:33908 name: cobinic acid alt_id: CHEBI:23343 alt_id: CHEBI:33223 def: "A cobalt corrinoid that has formula C48H66CoN5O14." [] synonym: "[H][C@](C)(O)CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C48H66CoN5O14" RELATED FORMULA [ChEBI:] synonym: "cobinic acid" EXACT [CBN:] synonym: "InChI=1/C48H67N5O14.Co/c1-23(54)22-49-32(55)16-17-45(6)29(18-36(62)63)43-48(9)47(8,21-38(66)67)28(12-15-35(60)61)40(53-48)25(3)42-46(7,20-37(64)65)26(10-13-33(56)57)30(50-42)19-31-44(4,5)27(11-14-34(58)59)39(51-31)24(2)41(45)52-43;/h19,23,26-29,43,54H,10-18,20-22H2,1-9H3,(H8,49,50,51,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1/fC48H66N5O14.Co/h49,56,58,60,62,64,66H;/q-1;m/b31-19-,41-24-,42-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=PEDFDUUSOKWQAH-SGACBHQPDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:33909 name: metallotetrapyrrole synonym: "metal-tetrapyrrole" RELATED [ChEBI:] synonym: "metal-tetrapyrrole complex" RELATED [ChEBI:] synonym: "metallotetrapyrroles" RELATED [ChEBI:] is_a: CHEBI:36309 ! cyclic tetrapyrrole [Term] id: CHEBI:3391 name: carbazole synonym: "C12H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbazole" EXACT [KEGG COMPOUND:] synonym: "carbazole" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:86-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C08060 "KEGG COMPOUND" is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:48513 ! carbazoles [Term] id: CHEBI:33910 name: chlorins def: "Dihydroporphyrin compounds where saturated carbon atoms are located at the nonfused carbon atoms of one of the pyrrole rings." [] synonym: "chlorins" EXACT [JCBN:] is_a: CHEBI:52535 ! dihydroporphyrin [Term] id: CHEBI:33911 name: penten-1-ols is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:33912 name: mu4-sulfido-quadro-tetracopper(2+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "[Cu4(mu4-S)](2+)" RELATED [ChEBI:] synonym: "[Cu4S](2+)" RELATED [ChEBI:] synonym: "[Cu]12[Cu+]3[Cu]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Cu.S/q;;2*+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=PDHLXUWHUCJNCZ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(2+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1972543 "Gmelin Registry Number" is_a: CHEBI:33730 ! mu4-sulfido-quadro-tetracopper [Term] id: CHEBI:33913 name: corrinoid alt_id: CHEBI:23391 alt_id: CHEBI:3890 def: "A derivative of the corrin nucleus, which contains four reduced or partly reduced pyrrole rings joined in a macrocycle by three =C- groups and one direct carbon-carbon bond linking alpha positions." [] synonym: "C19HN4R21" RELATED FORMULA [KEGG COMPOUND:] synonym: "Corrinoid" EXACT [KEGG COMPOUND:] synonym: "corrinoide" RELATED [IUPAC:] synonym: "corrinoides" RELATED [IUPAC:] synonym: "corrinoids" EXACT IUPAC_NAME [IUPAC:] synonym: "Korrinoid" RELATED [ChEBI:] xref: KEGG COMPOUND:C06021 "KEGG COMPOUND" is_a: CHEBI:36309 ! cyclic tetrapyrrole [Term] id: CHEBI:33914 name: aldotriose synonym: "aldotrioses" RELATED [ChEBI:] is_a: CHEBI:15693 ! aldose is_a: CHEBI:27137 ! triose [Term] id: CHEBI:33915 name: aldotetrose synonym: "aldotetrose" EXACT [ChEBI:] synonym: "aldotetroses" RELATED [ChEBI:] is_a: CHEBI:15693 ! aldose is_a: CHEBI:26938 ! tetrose [Term] id: CHEBI:33916 name: aldopentose def: "A pentose with a (potential) aldehyde group at one end." [] synonym: "aldopentose" EXACT [ChEBI:] synonym: "aldopentoses" RELATED [ChEBI:] is_a: CHEBI:15693 ! aldose is_a: CHEBI:25901 ! pentose [Term] id: CHEBI:33917 name: aldohexose alt_id: CHEBI:2558 def: "A hexose with a (potential) aldehyde group at one end." [] synonym: "aldohexose" EXACT [ChEBI:] synonym: "aldohexoses" RELATED [ChEBI:] is_a: CHEBI:15693 ! aldose is_a: CHEBI:18133 ! hexose [Term] id: CHEBI:33918 name: aldoheptose def: "A heptose with a (potential) aldehyde group at one end." [] synonym: "aldoheptose" EXACT [ChEBI:] synonym: "aldoheptoses" RELATED [ChEBI:] is_a: CHEBI:15693 ! aldose is_a: CHEBI:33905 ! heptose [Term] id: CHEBI:33919 name: aldooctose def: "An octose with a (potential) aldehyde group at one end." [] synonym: "aldooctose" EXACT [ChEBI:] synonym: "aldooctoses" RELATED [ChEBI:] is_a: CHEBI:15693 ! aldose is_a: CHEBI:25656 ! octose [Term] id: CHEBI:33920 name: ketoaldose def: "Monosaccharides which contain both an aldehydic and a ketonic carbonyl group in equilibrium with intramolecular hemiacetal forms." [] synonym: "aldoketose" RELATED [ChEBI:] synonym: "aldoketoses" RELATED [ChEBI:] synonym: "aldosulose" RELATED [ChEBI:] synonym: "aldosuloses" RELATED [ChEBI:] synonym: "ketoaldose" EXACT [ChEBI:] synonym: "ketoaldoses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:33921 name: ketoaldohexose synonym: "ketoaldohexose" EXACT [ChEBI:] synonym: "ketoaldohexoses" RELATED [ChEBI:] is_a: CHEBI:18133 ! hexose is_a: CHEBI:33920 ! ketoaldose [Term] id: CHEBI:33922 name: sugar anhydride def: "Cyclic products of condensation of two monosaccharide molecules with the elimination of two molecules of water." [] synonym: "sugar anhydride" EXACT [ChEBI:] synonym: "sugar anhydrides" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:33923 name: ketoaldotriose synonym: "ketoaldotriose" EXACT [ChEBI:] synonym: "ketoaldotrioses" RELATED [ChEBI:] is_a: CHEBI:27137 ! triose is_a: CHEBI:33920 ! ketoaldose [Term] id: CHEBI:33924 name: ketoaldotetrose synonym: "ketoaldotetrose" EXACT [ChEBI:] synonym: "ketoaldotetroses" RELATED [ChEBI:] is_a: CHEBI:26938 ! tetrose is_a: CHEBI:33920 ! ketoaldose [Term] id: CHEBI:33925 name: ketoaldopentose synonym: "ketoaldopentose" EXACT [ChEBI:] synonym: "ketoaldopentoses" RELATED [ChEBI:] is_a: CHEBI:25901 ! pentose is_a: CHEBI:33920 ! ketoaldose [Term] id: CHEBI:33926 name: dialdose def: "Monosaccharides containing two (potential) aldehydic carbonyl groups." [] synonym: "dialdose" EXACT [ChEBI:] synonym: "dialdoses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:3393 name: carbenicillin alt_id: CHEBI:318758 def: "A penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side chain." [] synonym: "(2S,5R,6R)-6-{[carboxy(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-(2-carboxy-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c3ccccc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "alpha-carboxybenzylpencillin" RELATED [ChemIDplus:] synonym: "alpha-phenyl(carboxymethylpenicillin)" RELATED [ChemIDplus:] synonym: "C17H18N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbenicilina" RELATED INN [DrugBank:] synonym: "carbenicillin" RELATED INN [KEGG DRUG:] synonym: "carbenicilline" RELATED INN [DrugBank:] synonym: "carbenicillinum" RELATED INN [DrugBank:] synonym: "carboxybenzylpenicillin" RELATED [DrugBank:] synonym: "CBPC" RELATED [ChEBI:] synonym: "InChI=1/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1/f/h18,22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPPNZSSZRUTDAP-HPILIYIMDD" RELATED InChIKey [ChEBI:] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamic acid" RELATED [ChemIDplus:] xref: Beilstein:1230663 "Beilstein Registry Number" xref: ChemIDplus:4697-36-3 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:6176550 "PubMed citation" xref: DrugBank:DB00578 "DrugBank" xref: KEGG COMPOUND:4697-36-3 "CAS Registry Number" xref: KEGG COMPOUND:C06869 "KEGG COMPOUND" xref: KEGG DRUG:D07614 "KEGG DRUG" xref: Patent:US3142673 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51897 ! carbenicillin(2-) [Term] id: CHEBI:33937 name: macronutrient is_a: CHEBI:33284 ! nutrient [Term] id: CHEBI:33942 name: ribose alt_id: CHEBI:26564 synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "Rib" RELATED [JCBN:] synonym: "ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "ribose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33916 ! aldopentose [Term] id: CHEBI:33946 name: erythrose synonym: "C4H8O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:23957 ! erythroses [Term] id: CHEBI:33947 name: threose synonym: "C4H8O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:26992 ! threoses [Term] id: CHEBI:33949 name: ketoheptose alt_id: CHEBI:24525 alt_id: CHEBI:24969 def: "A heptose with a (potential) ketone group at the 2-position." [] synonym: "ketoheptose" EXACT [ChEBI:] synonym: "ketoheptoses" RELATED [ChEBI:] is_a: CHEBI:24978 ! ketose is_a: CHEBI:33905 ! heptose [Term] id: CHEBI:3395 name: carbidopa alt_id: CHEBI:212626 def: "The hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa." [] synonym: "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid monohydrate" RELATED [ChemIDplus:] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate" RELATED [ChEBI:] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid monohydrate" RELATED [ChEBI:] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid monohydrate" RELATED [ChEBI:] synonym: "(S)-(-)-carbidopa hydrate" RELATED [ChEBI:] synonym: "(S)-carbidopa hydrate" RELATED [ChEBI:] synonym: "C10H16N2O5" RELATED FORMULA [ChEBI:] synonym: "carbidopa" RELATED INN [ChemIDplus:] synonym: "carbidopa hydrate" RELATED [ChEBI:] synonym: "carbidopa monohydrate" RELATED [DrugBank:] synonym: "carbidopum monohydricum" RELATED [ChEBI:] synonym: "InChI=1/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1/f/h15H;" RELATED InChI [ChEBI:] synonym: "InChIKey=QTAOMKOIBXZKND-NQNDPJCNDK" RELATED InChIKey [ChEBI:] synonym: "L-alpha-(3,4-dihydroxybenzyl)-alpha-hydrazinopropionic acid monohydrate" RELATED [ChEBI:] synonym: "O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O" RELATED SMILES [ChEBI:] xref: ChEMBL:10841799 "PubMed citation" xref: ChemIDplus:38821-49-7 "CAS Registry Number" xref: DrugBank:DB00190 "DrugBank" xref: KEGG DRUG:D00558 "KEGG DRUG" xref: Patent:DE2062285 "Patent" xref: Patent:DE2062332 "Patent" xref: Patent:GB940596 "Patent" xref: Patent:US3462536 "Patent" is_a: CHEBI:24631 ! hydrazines is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33566 ! catechols is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:39585 ! carbidopa (anhydrous) relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48560 ! dopaminergic agent relationship: has_role CHEBI:59321 ! aromatic-L-amino-acid decarboxylase inhibitor [Term] id: CHEBI:33950 name: psicoses is_a: CHEBI:24973 ! ketohexose [Term] id: CHEBI:33951 name: psicose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33950 ! psicoses [Term] id: CHEBI:33952 name: sorboses is_a: CHEBI:24973 ! ketohexose [Term] id: CHEBI:33953 name: tagatoses is_a: CHEBI:24973 ! ketohexose [Term] id: CHEBI:33954 name: tagatose synonym: "C6H12O12" RELATED FORMULA [ChEBI:] is_a: CHEBI:33953 ! tagatoses [Term] id: CHEBI:33956 name: ribuloses is_a: CHEBI:24977 ! ketopentose [Term] id: CHEBI:33957 name: xyluloses is_a: CHEBI:24977 ! ketopentose [Term] id: CHEBI:33958 name: halide salt synonym: "halide salts" RELATED [ChEBI:] synonym: "halides" RELATED [ChEBI:] is_a: CHEBI:24866 ! salt is_a: CHEBI:37578 ! halide relationship: has_part CHEBI:16042 ! halide anion [Term] id: CHEBI:33959 name: mu4-sulfido-quadro-tetracopper(3+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "[Cu4(mu4-S)](3+)" RELATED [ChEBI:] synonym: "[Cu4S](3+)" RELATED [ChEBI:] synonym: "[Cu]12[Cu+]3[Cu+]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Cu.S/q;3*+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=OVKZOIRTYZENKT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(3+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33730 ! mu4-sulfido-quadro-tetracopper [Term] id: CHEBI:33960 name: mu4-sulfido-quadro-tetracopper(4+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "[Cu+]12[Cu+]3[Cu+]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "[Cu4(mu4-S)](4+)" RELATED [ChEBI:] synonym: "[Cu4S](4+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Cu.S/q4*+1;" RELATED InChI [ChEBI:] synonym: "InChIKey=CPHKAYZDTANJRW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(4+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33730 ! mu4-sulfido-quadro-tetracopper [Term] id: CHEBI:33961 name: mu4-sulfido-quadro-tetracopper(5+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "[Cu+]12[Cu+]3[Cu++]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "[Cu4(mu4-S)](5+)" RELATED [ChEBI:] synonym: "[Cu4S](5+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Cu.S/q3*+1;+2;" RELATED InChI [ChEBI:] synonym: "InChIKey=WHJUYCBASMGVFW-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(5+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33730 ! mu4-sulfido-quadro-tetracopper [Term] id: CHEBI:33962 name: mu4-sulfido-quadro-tetracopper(6+) def: "A mu4-sulfido-quadro-tetracopper that has formula Cu4S." [] synonym: "[Cu+]12[Cu+]3[Cu++]4[Cu++]1S234" RELATED SMILES [ChEBI:] synonym: "[Cu4(mu4-S)](6+)" RELATED [ChEBI:] synonym: "[Cu4S](6+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Cu.S/q2*+1;2*+2;" RELATED InChI [ChEBI:] synonym: "InChIKey=VYEBUOXDTVCPFR-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(6+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33730 ! mu4-sulfido-quadro-tetracopper [Term] id: CHEBI:33963 name: metallocene def: "Organometallic coordination compounds in which one atom of a transition metal such as iron, ruthenium or osmium is bonded to and only to the face of two cyclopentadienyl [eta(5)-(C5H5)] ligands which lie in parallel planes. The term should not be used for analogues having rings other than cyclopentadienyl as ligands." [] synonym: "Metallocen" RELATED [ChEBI:] synonym: "metallocene" EXACT IUPAC_NAME [IUPAC:] synonym: "metallocene" EXACT [IUPAC:] synonym: "metallocenes" EXACT IUPAC_NAME [IUPAC:] synonym: "metallocenes" RELATED [ChEBI:] synonym: "metaloceno" RELATED [IUPAC:] synonym: "metalocenos" RELATED [IUPAC:] is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:33964 name: silver molecular entity synonym: "silver compounds" RELATED [ChEBI:] synonym: "silver molecular entities" RELATED [ChEBI:] synonym: "silver molecular entity" EXACT [ChEBI:] is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:30512 ! silver atom [Term] id: CHEBI:33966 name: elemental silver is_a: CHEBI:33964 ! silver molecular entity [Term] id: CHEBI:33967 name: silver coordination entity synonym: "silver coordination compounds" RELATED [ChEBI:] synonym: "silver coordination entities" RELATED [ChEBI:] synonym: "silver coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:33964 ! silver molecular entity [Term] id: CHEBI:33968 name: silver salt synonym: "silver salts" RELATED [ChEBI:] is_a: CHEBI:33964 ! silver molecular entity [Term] id: CHEBI:33969 name: gold molecular entity synonym: "gold compounds" RELATED [ChEBI:] synonym: "gold molecular entities" RELATED [ChEBI:] synonym: "gold molecular entity" EXACT [ChEBI:] is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:29287 ! gold atom [Term] id: CHEBI:33970 name: elemental gold is_a: CHEBI:33969 ! gold molecular entity [Term] id: CHEBI:33971 name: gold coordination entity synonym: "gold coordination compounds" RELATED [ChEBI:] synonym: "gold coordination entities" RELATED [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:33969 ! gold molecular entity [Term] id: CHEBI:33972 name: gold salt synonym: "gold salts" RELATED [ChEBI:] is_a: CHEBI:33969 ! gold molecular entity [Term] id: CHEBI:33973 name: elemental magnesium is_a: CHEBI:25108 ! magnesium molecular entity [Term] id: CHEBI:33974 name: magnesium(1+) def: "A magnesium cation that has formula Mg." [] synonym: "[Mg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYAGEBWLYIDCRX-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "magnesium cation" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:14581-92-1 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:39127 ! magnesium cation [Term] id: CHEBI:33975 name: magnesium salt synonym: "magnesium salts" RELATED [ChEBI:] is_a: CHEBI:25108 ! magnesium molecular entity is_a: CHEBI:36364 ! alkaline earth salt [Term] id: CHEBI:33976 name: magnesium coordination entity synonym: "magnesium coordination compounds" RELATED [ChEBI:] synonym: "magnesium coordination entities" RELATED [ChEBI:] synonym: "magnesium coordination entity" EXACT [ChEBI:] is_a: CHEBI:25108 ! magnesium molecular entity is_a: CHEBI:35217 ! alkaline earth coordination entity [Term] id: CHEBI:33977 name: metallic base synonym: "metallic bases" RELATED [ChEBI:] is_a: CHEBI:52625 ! inorganic hydroxy compound [Term] id: CHEBI:33978 name: alkali metal hydroxide synonym: "alkali metal base" RELATED [ChEBI:] synonym: "alkali metal bases" RELATED [ChEBI:] synonym: "alkali metal hydroxides" RELATED [ChEBI:] is_a: CHEBI:33296 ! alkali metal molecular entity is_a: CHEBI:33977 ! metallic base [Term] id: CHEBI:33979 name: lithium hydroxide def: "An alkali metal hydroxide that has formula HLiO." [] synonym: "[Li+].[OH-]" RELATED SMILES [ChEBI:] synonym: "HLiO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Li.H2O/h;1H2/q+1;/p-1/fLi.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMFOQBRAJBCJND-YVGJXDCICZ" RELATED InChIKey [ChEBI:] synonym: "LiOH" RELATED [IUPAC:] synonym: "lithium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "lithium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium hydroxide anhydrous" RELATED [ChemIDplus:] synonym: "Lithiumhydroxid" RELATED [ChEBI:] xref: ChemIDplus:1310-65-2 "CAS Registry Number" xref: Gmelin:68415 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1310-65-2 "CAS Registry Number" is_a: CHEBI:33978 ! alkali metal hydroxide [Term] id: CHEBI:3398 name: carbinoxamine alt_id: CHEBI:166273 def: "2-(4-Chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease." [] synonym: "(+-)-carbinoxamine" RELATED [ChemIDplus:] synonym: "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChemIDplus:] synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19ClN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbinoxamina" RELATED INN [ChemIDplus:] synonym: "Carbinoxamine" EXACT [KEGG COMPOUND:] synonym: "carbinoxamine" RELATED INN [ChemIDplus:] synonym: "carbinoxamine base" RELATED [NIST Chemistry WebBook:] synonym: "carbinoxaminum" RELATED INN [ChemIDplus:] synonym: "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFSXZCBGQGRNV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "paracarbinoxamine" RELATED [ChemIDplus:] synonym: "{2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine" RELATED [ChEMBL:] xref: Beilstein:250475 "Beilstein Registry Number" xref: ChEMBL:6094812 "PubMed citation" xref: ChemIDplus:486-16-8 "CAS Registry Number" xref: DrugBank:DB00748 "DrugBank" xref: KEGG COMPOUND:486-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C06871 "KEGG COMPOUND" xref: KEGG DRUG:D07617 "KEGG DRUG" xref: NIST Chemistry WebBook:486-16-8 "CAS Registry Number" xref: Patent:US2606195 "Patent" xref: Patent:US2800485 "Patent" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:33980 name: quinovose synonym: "6-deoxyglucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:23623 ! deoxyglucose [Term] id: CHEBI:33982 name: sarmentose alt_id: CHEBI:21089 alt_id: CHEBI:33981 def: "A dideoxyhexose that has formula C7H14O4." [] synonym: "2,6-dideoxy-3-O-methyl-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "D-sarmentose" RELATED [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYBREOSJSERKM-VQVTYTSYBU" RELATED InChIKey [ChEBI:] synonym: "sarmentose" EXACT [JCBN:] xref: Beilstein:1722807 "Beilstein Registry Number" is_a: CHEBI:23703 ! dideoxyhexose [Term] id: CHEBI:33983 name: deoxymannose synonym: "deoxymannoses" RELATED [ChEBI:] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:33984 name: fucose alt_id: CHEBI:24118 alt_id: CHEBI:5182 def: "A hexose deoxy sugar found on N-linked glycans on the mammalian, insect and plant cell surface; and the fundamental sub-unit of the fucoidan polysaccharide. It differs from other mammalian hexoses by its L-configuration and by the lack of a hydroxyl group on C-6. alpha1->3 linked core fucose is a suspected carbohydrate antigen for IgE-mediated allergy." [] synonym: "6-deoxygalactose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxygalactose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "Fuc" RELATED [JCBN:] synonym: "Fucose" EXACT [KEGG COMPOUND:] synonym: "fucose" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7724-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C00382 "KEGG COMPOUND" is_a: CHEBI:18133 ! hexose is_a: CHEBI:23622 ! deoxygalactose [Term] id: CHEBI:33985 name: muramates is_a: CHEBI:33721 ! carbohydrate acid anion [Term] id: CHEBI:33986 name: muramate synonym: "2-amino-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33985 ! muramates relationship: is_conjugate_base_of CHEBI:28118 ! muramic acid [Term] id: CHEBI:33988 name: caesium hydroxide def: "A caesium molecular entity that has formula CsHO." [] synonym: "[OH-].[Cs+]" RELATED SMILES [ChEBI:] synonym: "caesium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "cesium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "CsHO" RELATED FORMULA [ChEBI:] synonym: "CsOH" RELATED [IUPAC:] synonym: "InChI=1/Cs.H2O/h;1H2/q+1;/p-1/fCs.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUCVOHYBFXVBRW-VIXSMZFCCM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21351-79-1 "CAS Registry Number" xref: Gmelin:100572 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21351-79-1 "CAS Registry Number" is_a: CHEBI:33978 ! alkali metal hydroxide is_a: CHEBI:37128 ! caesium molecular entity [Term] id: CHEBI:33989 name: alkaline earth hydroxide synonym: "alkaline earth base" RELATED [ChEBI:] synonym: "alkaline earth bases" RELATED [ChEBI:] synonym: "alkaline earth hydroxides" RELATED [ChEBI:] synonym: "alkaline-earth bases" RELATED [ChEBI:] synonym: "alkaline-earth hydroxides" RELATED [ChEBI:] is_a: CHEBI:33299 ! alkaline earth molecular entity is_a: CHEBI:33977 ! metallic base [Term] id: CHEBI:33998 name: (1R,2S)-naphthalene 1,2-oxide def: "A naphthalene 1,2-oxide that has formula C10H8O." [] synonym: "(+)-(1R,2S)-Naphthalene epoxide" RELATED [ChEBI:] synonym: "(+)-1R,2S-Naphthalene epoxide" RELATED [ChEBI:] synonym: "(1aS,7bR)-1a,7b-dihydronaphtho[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-1,2-epoxy-1,2-dihydronaphthalene" RELATED [ChEBI:] synonym: "(1R,2S)-Naphthalene 1,2-oxide" EXACT [KEGG COMPOUND:] synonym: "(1R,2S)-Naphthalene epoxide" RELATED [KEGG COMPOUND:] synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQIJIALOJPIKGX-VHSXEESVBO" RELATED InChIKey [ChEBI:] synonym: "O1[C@H]2C=Cc3ccccc3[C@@H]12" RELATED SMILES [ChEBI:] xref: Beilstein:4662168 "Beilstein Registry Number" xref: ChemIDplus:73136-20-6 "CAS Registry Number" xref: KEGG COMPOUND:73136-20-6 "CAS Registry Number" xref: KEGG COMPOUND:C14786 "KEGG COMPOUND" is_a: CHEBI:52431 ! naphthalene 1,2-oxide [Term] id: CHEBI:34003 name: 9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol synonym: "(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol" RELATED [KEGG COMPOUND:] synonym: "9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKASGEXHNLDQIB-ZPPBZJDIBE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53649-14-2 "CAS Registry Number" xref: KEGG COMPOUND:53649-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C14616 "KEGG COMPOUND" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:34005 name: (9R,13R)-12-oxophytodienoic acid def: "The (9R,13R)-diastereomer of 12-oxophytodienoic acid." [] synonym: "8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-VSUHVYTRDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:25681 ! omega-3 fatty acid is_a: CHEBI:25754 ! oxo carboxylic acid is_a: CHEBI:27208 ! unsaturated fatty acid is_a: CHEBI:35744 ! carbocyclic fatty acid relationship: is_conjugate_acid_of CHEBI:59427 ! (9R,13R)-12-oxophytodienoate [Term] id: CHEBI:34008 name: (R)-3-hydroxy-3-methyl-2-oxopentanoic acid def: "The R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid." [] synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxy-3-methyl-2-oxovaleric acid" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-LBIZQRFBDF" RELATED InChIKey [ChEBI:] xref: Beilstein:4961459 "Beilstein Registry Number" xref: KEGG COMPOUND:C14463 "KEGG COMPOUND" is_a: CHEBI:28710 ! 3-hydroxy-3-methyl-2-oxopentanoic acid relationship: is_conjugate_acid_of CHEBI:49257 ! (R)-3-hydroxy-3-methyl-2-oxopentanoate relationship: is_enantiomer_of CHEBI:53335 ! (S)-3-hydroxy-3-methyl-2-oxopentanoic acid [Term] id: CHEBI:34023 name: phthalazin-1(2H)-one def: "A phthalazine that has formula C8H6N2O." [] synonym: "1(2H)-Phthalazinone" RELATED [KEGG COMPOUND:] synonym: "C8H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJAPPYDYQCXOEF-KZFATGLACP" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]ncc2ccccc12" RELATED SMILES [ChEBI:] synonym: "phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Phthalazin-1-one" RELATED [KEGG COMPOUND:] synonym: "phthalazinone" RELATED [ChemIDplus:] synonym: "phthalazone" RELATED [ChemIDplus:] xref: Beilstein:3654 "Beilstein Registry Number" xref: ChemIDplus:119-39-1 "CAS Registry Number" xref: KEGG COMPOUND:119-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C14473 "KEGG COMPOUND" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38768 ! phthalazines [Term] id: CHEBI:34024 name: 1,1,1,2-tetrachloroethane alt_id: CHEBI:362373 def: "A chloroethane that has formula C2H2Cl4." [] synonym: "1,1,1,2-Tetrachloraethan" RELATED [ChEBI:] synonym: "1,1,1,2-tetrachlorethane" RELATED [ChemIDplus:] synonym: "1,1,1,2-Tetrachloroethane" EXACT [KEGG COMPOUND:] synonym: "1,1,1,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl4/c3-1-2(4,5)6/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QVLAWKAXOMEXPM-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1733216 "Beilstein Registry Number" xref: ChemIDplus:630-20-6 "CAS Registry Number" xref: Gmelin:404970 "Gmelin Registry Number" xref: KEGG COMPOUND:630-20-6 "CAS Registry Number" xref: KEGG COMPOUND:C14705 "KEGG COMPOUND" xref: NIST Chemistry WebBook:630-20-6 "CAS Registry Number" is_a: CHEBI:36016 ! chloroethanes [Term] id: CHEBI:34025 name: 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane alt_id: CHEBI:428174 def: "A bisphenol that has formula C14H11Cl3O2." [] synonym: "1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane" EXACT [KEGG COMPOUND:] synonym: "1,1,1-trichloro-2,2-bis(p-hydroxyphenyl)ethane" RELATED [ChemIDplus:] synonym: "1,1-bis(4-hydroxyphenyl)-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "1,1-bis(p-hydroxyphenyl)-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-bis(4-hydroxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-bis(p-hydroxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(2,2,2-trichloroethylidene)diphenol" RELATED [ChemIDplus:] synonym: "alpha,alpha-bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane" RELATED [ChemIDplus:] synonym: "C14H11Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "HPTE" RELATED [KEGG COMPOUND:] synonym: "Hydroxychlor" RELATED [ChemIDplus:] synonym: "InChI=1/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUGDILGOLSSKNE-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "p,p'-(2,2,2-trichloroethylidene)diphenol" RELATED [ChemIDplus:] synonym: "p,p'-HO-DDT" RELATED [ChemIDplus:] synonym: "p,p'-Hydroxy-DDT" RELATED [KEGG COMPOUND:] xref: ChemIDplus:2054671 "Beilstein Registry Number" xref: ChemIDplus:2971-36-0 "CAS Registry Number" xref: KEGG COMPOUND:2971-36-0 "CAS Registry Number" xref: KEGG COMPOUND:C14136 "KEGG COMPOUND" is_a: CHEBI:22901 ! bisphenol relationship: has_functional_parent CHEBI:39161 ! 1,1,1-trichloro-2,2-diphenylethane [Term] id: CHEBI:3403 name: carboprost def: "Prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy." [] synonym: "(15S)-15-methyl-PGF2alpha" RELATED [ChemIDplus:] synonym: "(15S)-15-methylprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15(S)-15-methyl-PGF2alpha" RELATED [ChemIDplus:] synonym: "15(S)-15-methylprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "C21H36O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carboprost" EXACT [KEGG COMPOUND:] synonym: "carboprost" RELATED INN [ChemIDplus:] synonym: "carboprostum" RELATED INN [ChemIDplus:] synonym: "CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=DLJKPYFALUEJCK-AAIPNVMHDP" RELATED InChIKey [ChEBI:] xref: Beilstein:2949991 "Beilstein Registry Number" xref: ChemIDplus:35700-23-3 "CAS Registry Number" xref: DrugBank:DB00429 "DrugBank" xref: KEGG COMPOUND:35700-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C06872 "KEGG COMPOUND" xref: KEGG DRUG:D02343 "KEGG DRUG" xref: Patent:DE2121980 "Patent" xref: Patent:US3728382 "Patent" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:15553 ! prostaglandin F2alpha relationship: has_role CHEBI:36063 ! oxytocic relationship: has_role CHEBI:50691 ! abortifacient relationship: is_conjugate_acid_of CHEBI:59205 ! carboprost(1-) [Term] id: CHEBI:34031 name: 1,1-dichloroethene alt_id: CHEBI:362231 def: "A chloroethene that has formula C2H2Cl2." [] synonym: "1,1-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-Dichloroethylene" RELATED [KEGG COMPOUND:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2/c1-2(3)4/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGXVIGDEPROXKC-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Vinylidene chloride" RELATED [KEGG COMPOUND:] synonym: "vinylidene dichloride" RELATED [ChemIDplus:] xref: Beilstein:1733365 "Beilstein Registry Number" xref: ChemIDplus:75-35-4 "CAS Registry Number" xref: Gmelin:100784 "Gmelin Registry Number" xref: KEGG COMPOUND:75-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C14039 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-35-4 "CAS Registry Number" is_a: CHEBI:23142 ! chloroethenes [Term] id: CHEBI:340317 name: 1,3-thiazol-2-amine alt_id: CHEBI:40782 is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:34034 name: tert-butyl benzoate def: "A benzoate ester that has formula C11H14O2." [] synonym: "1,1-Dimethylethyl benzoate" RELATED [KEGG COMPOUND:] synonym: "benzoic acid 1,1-dimethylethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid tert-butyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LYDRKKWPKKEMNZ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "tert-butyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tert-Butyl benzoate" EXACT [KEGG COMPOUND:] synonym: "trimethylcarbinol benzoate" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2042392 "Beilstein Registry Number" xref: ChemIDplus:774-65-2 "CAS Registry Number" xref: KEGG COMPOUND:774-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C14709 "KEGG COMPOUND" xref: NIST Chemistry WebBook:774-65-2 "CAS Registry Number" is_a: CHEBI:36054 ! benzoate ester [Term] id: CHEBI:34037 name: 1,2,3-trimethylbenzene def: "A trimethylbenzene that has formula C9H12." [] synonym: "1,2,3-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "hemellitol" RELATED [ChemIDplus:] synonym: "Hemimellitene" RELATED [KEGG COMPOUND:] synonym: "hemimellitol" RELATED [ChemIDplus:] synonym: "InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGHSUNMUKGBRK-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1903410 "Beilstein Registry Number" xref: Gmelin:326517 "Gmelin Registry Number" xref: KEGG COMPOUND:526-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C14518 "KEGG COMPOUND" xref: NIST Chemistry WebBook:526-73-8 "CAS Registry Number" is_a: CHEBI:38641 ! trimethylbenzene [Term] id: CHEBI:34039 name: 1,2,4-trimethylbenzene def: "A trimethylbenzene that has formula C9H12." [] synonym: "1,2,4-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "1,2,4-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4-Trimethylbenzene" RELATED [ChemIDplus:] synonym: "as-Trimethylbenzene" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GWHJZXXIDMPWGX-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Pseudocumene" RELATED [KEGG COMPOUND:] synonym: "Pseudocumol" RELATED [ChemIDplus:] synonym: "Psi-cumene" RELATED [ChemIDplus:] synonym: "psi-Cumene" RELATED [NIST Chemistry WebBook:] synonym: "Uns-trimethylbenzene" RELATED [ChemIDplus:] xref: Beilstein:1903005 "Beilstein Registry Number" xref: ChemIDplus:95-63-6 "CAS Registry Number" xref: KEGG COMPOUND:95-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C14533 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-63-6 "CAS Registry Number" is_a: CHEBI:38641 ! trimethylbenzene [Term] id: CHEBI:3404 name: carboprost tromethamine def: "The tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy." [] synonym: "(15S)-15-methyl-PGF2alpha tromethamine salt" RELATED [ChemIDplus:] synonym: "(15S)-15-methylprostaglandin F2alpha tromethamine" RELATED [ChemIDplus:] synonym: "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid - 2-amino-2-(hydroxymethyl)propane-1,3-diol (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate" RELATED [IUPAC:] synonym: "15(S)-15-methyl-PGF2alpha tromethamine salt" RELATED [ChemIDplus:] synonym: "15(S)-15-methylprostaglandin F2alpha tromethamine" RELATED [ChemIDplus:] synonym: "[NH3+]C(CO)(CO)CO.CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C25H47NO8" RELATED FORMULA [ChEBI:] synonym: "carboprost trometamol" RELATED [ChEBI:] synonym: "InChI=1/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1/fC21H35O5.C4H12NO3/h;5H/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMMADZJLZAPZAW-GFJJTPKSDU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:58551-69-2 "CAS Registry Number" xref: DrugBank:DB00429 "DrugBank" xref: KEGG DRUG:D00682 "KEGG DRUG" is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:46097 ! Htris relationship: has_part CHEBI:59205 ! carboprost(1-) relationship: has_role CHEBI:36063 ! oxytocic relationship: has_role CHEBI:50691 ! abortifacient [Term] id: CHEBI:34043 name: 1,2-phenylenediamine alt_id: CHEBI:211490 def: "Benzene substituted with two amino groups ortho to each other." [] synonym: "1,2-Diaminobenzene" RELATED [KEGG COMPOUND:] synonym: "2-Aminoaniline" RELATED [ChemIDplus:] synonym: "2-Phenylene diamine" RELATED [KEGG COMPOUND:] synonym: "benzene-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GEYOCULIXLDCMW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1N" RELATED SMILES [ChEBI:] synonym: "o-Phenylenediamine" RELATED [KEGG COMPOUND:] synonym: "OPDA" RELATED [ChemIDplus:] synonym: "phenylene-1,2-dimaine" RELATED [ChEBI:] xref: Beilstein:606074 "Beilstein Registry Number" xref: ChemIDplus:95-54-5 "CAS Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: KEGG COMPOUND:95-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C14402 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-54-5 "CAS Registry Number" is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:50047 ! organic amino compound is_a: CHEBI:50860 ! organic molecular entity is_a: CHEBI:51402 ! phenylenediamine relationship: has_parent_hydride CHEBI:16716 ! benzene [Term] id: CHEBI:34046 name: 1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate is_a: CHEBI:17962 ! CDP-diacylglycerol [Term] id: CHEBI:34047 name: 1,2-dihydrostilbene alt_id: CHEBI:282192 def: "A diphenylethane that has formula C14H14." [] synonym: "(2-Phenylethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-ethane-1,2-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydrostilbene" EXACT [KEGG COMPOUND:] synonym: "1,2-Diphenylethane" RELATED [KEGG COMPOUND:] synonym: "Bibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "C(Cc1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C14H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dibenzyl" RELATED [KEGG COMPOUND:] synonym: "diphenylethane" RELATED [ChEBI:] synonym: "InChI=1/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWUWMCYKGHVNAV-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "sym-Diphenylethane" RELATED [ChemIDplus:] xref: Beilstein:508068 "Beilstein Registry Number" xref: ChemIDplus:103-29-7 "CAS Registry Number" xref: KEGG COMPOUND:103-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C14685 "KEGG COMPOUND" xref: NIST Chemistry WebBook:103-29-7 "CAS Registry Number" is_a: CHEBI:51571 ! diphenylethane [Term] id: CHEBI:34048 name: 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene def: "A 1,2,3,4-tetrahydronaphthalene that has formula C10H10O3." [] synonym: "1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene" EXACT [KEGG COMPOUND:] synonym: "1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSJRQRRQDAPNL-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "OC1C(O)c2ccccc2C2OC12" RELATED SMILES [ChEBI:] xref: ChemIDplus:75947-54-5 "CAS Registry Number" xref: KEGG COMPOUND:75947-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C14784 "KEGG COMPOUND" is_a: CHEBI:32955 ! epoxide is_a: CHEBI:36786 ! 1,2,3,4-tetrahydronaphthalene [Term] id: CHEBI:34052 name: 1,2-dimethylnaphthalene alt_id: CHEBI:422202 synonym: "1,2-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "1,2-DMN" RELATED [Patent:] synonym: "Cc1ccc2ccccc2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QNLZIZAQLLYXTC-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:2039376 "Beilstein Registry Number" xref: ChemIDplus:573-98-8 "CAS Registry Number" xref: KEGG COMPOUND:573-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C14329 "KEGG COMPOUND" xref: NIST Chemistry WebBook:573-98-8 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:34053 name: 1,2-dinitrobenzene alt_id: CHEBI:376991 synonym: "1,2-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dinitrobenzene" EXACT [KEGG COMPOUND:] synonym: "1,2-Dinitrobenzol" RELATED [ChemIDplus:] synonym: "InChI=1/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZUKQUVSCNEFMJ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "o-Dinitrobenzene" RELATED [KEGG COMPOUND:] synonym: "O=N(=O)c1ccccc1N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:642224 "Beilstein Registry Number" xref: KEGG COMPOUND:528-29-0 "CAS Registry Number" xref: KEGG COMPOUND:C14702 "KEGG COMPOUND" is_a: CHEBI:51396 ! dinitrobenzene [Term] id: CHEBI:34056 name: octane-1,2-diol def: "An octanediol that has formula C8H18O2." [] synonym: "1,2-Dihydroxyoctane" RELATED [KEGG COMPOUND:] synonym: "1,2-Octanediol" RELATED [KEGG COMPOUND:] synonym: "1,2-octylene glycol" RELATED [ChemIDplus:] synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIJTFQOBWATKX-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1719619 "Beilstein Registry Number" xref: ChemIDplus:1117-86-8 "CAS Registry Number" xref: KEGG COMPOUND:1117-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C14273 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1117-86-8 "CAS Registry Number" is_a: CHEBI:37872 ! octanediol [Term] id: CHEBI:34058 name: 1,3-dibenzyltetramethyldisiloxane def: "An organosiloxane that has formula C18H26OSi2." [] synonym: "1,1,3,3-tetramethyl-1,3-bis(phenylmethyl)disiloxane" RELATED [ChemIDplus:] synonym: "1,3-dibenzyl-1,1,3,3-tetramethyldisiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dibenzyltetramethyldisiloxane" EXACT [KEGG COMPOUND:] synonym: "C18H26OSi2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JOZICAJUSHUZLD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:2942429 "Beilstein Registry Number" xref: ChemIDplus:1833-27-8 "CAS Registry Number" xref: KEGG COMPOUND:1833-27-8 "CAS Registry Number" xref: KEGG COMPOUND:C14252 "KEGG COMPOUND" is_a: CHEBI:48150 ! organosiloxane [Term] id: CHEBI:34061 name: 1,3-diphenyltetramethyldisiloxane def: "An organosiloxane that has formula C16H22OSi2." [] synonym: "1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane" RELATED [KEGG COMPOUND:] synonym: "1,1,3,3-tetramethyl-1,3-diphenyldisiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diphenyl-1,1,3,3-tetramethyldisiloxane" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Diphenyltetramethyldisiloxane" EXACT [KEGG COMPOUND:] synonym: "bis(dimethylphenylsilyl)ether" RELATED [ChemIDplus:] synonym: "bis(dimethylphenylsilyl)oxide" RELATED [ChemIDplus:] synonym: "bis(phenyldimethylsilyl)oxide" RELATED [NIST Chemistry WebBook:] synonym: "C16H22OSi2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YQJPWWLJDNCSCN-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "sym-tetramethyl-diphenyl-disiloxane" RELATED [NIST Chemistry WebBook:] synonym: "tetramethyl-1,3-diphenyldisiloxane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:2943229 "Beilstein Registry Number" xref: ChemIDplus:56-33-7 "CAS Registry Number" xref: Gmelin:411106 "Gmelin Registry Number" xref: KEGG COMPOUND:56-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C14251 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-33-7 "CAS Registry Number" is_a: CHEBI:48150 ! organosiloxane [Term] id: CHEBI:34063 name: naphthalene-1,4-diol alt_id: CHEBI:440768 def: "A naphthalenediol that has formula C10H8O2." [] synonym: "1,4-Dihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1,4-naphthalenediol" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Naphthohydroquinone" RELATED [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCILLCXFKWDRMK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Naphthalene-1,4-diol" EXACT [KEGG COMPOUND:] synonym: "Oc1ccc(O)c2ccccc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:1307689 "Beilstein Registry Number" xref: ChemIDplus:571-60-8 "CAS Registry Number" xref: Gmelin:240851 "Gmelin Registry Number" xref: KEGG COMPOUND:571-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C14785 "KEGG COMPOUND" xref: NIST Chemistry WebBook:571-60-8 "CAS Registry Number" is_a: CHEBI:38133 ! naphthalenediol [Term] id: CHEBI:34065 name: 1,6-dimethylnaphthalene alt_id: CHEBI:423136 def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "1,6-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2c(C)cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMXCNPQDUJNHT-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1854429 "Beilstein Registry Number" xref: ChemIDplus:575-43-9 "CAS Registry Number" xref: KEGG COMPOUND:575-43-9 "CAS Registry Number" xref: KEGG COMPOUND:C14217 "KEGG COMPOUND" xref: NIST Chemistry WebBook:575-43-9 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:340673 name: bromohydrin pyrophosphate def: "An alkyl diphosphate having bromohydrin as the alkyl group." [] synonym: "4-bromo-3-hydroxy-3-methylbutyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "BrHPP" RELATED [ChEBI:] synonym: "C5H13BrO8P2" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/f/h8-9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YKAYCWPQDPILSA-NMEJLEAACM" RELATED InChIKey [ChEBI:] xref: Beilstein:9338362 "Beilstein Registry Number" xref: CiteXplore:10080387 "PubMed citation" is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:46731 ! alkyl diphosphate relationship: has_role CHEBI:59544 ! phosphoantigen [Term] id: CHEBI:34071 name: 1-arachidonoyl-sn-glycerol alt_id: CHEBI:302403 def: "A 1-monoglyceride that has formula C23H38O4." [] synonym: "(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Arachidonoyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "1-Arachidonoylglycerol" RELATED [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "C23H38O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCPCOKIYJYGMDN-HUDVFFLJBC" RELATED InChIKey [ChEBI:] xref: Beilstein:9806383 "Beilstein Registry Number" xref: KEGG COMPOUND:C13857 "KEGG COMPOUND" is_a: CHEBI:35759 ! 1-monoglyceride relationship: has_functional_parent CHEBI:15843 ! arachidonic acid [Term] id: CHEBI:34073 name: Delta(1)-progesterone alt_id: CHEBI:583320 synonym: "1,2-dehydroprogesterone" RELATED [ChemIDplus:] synonym: "1,2-didehydroprogesterone" RELATED [ChEBI:] synonym: "1-Dehydroprogesterone" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "delta1-Progesterone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIEPWCSVQYUPIY-LEKSSAKUBS" RELATED InChIKey [ChEBI:] synonym: "pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregna-1,4-diene-3,20-dione" RELATED [KEGG COMPOUND:] xref: Beilstein:1999508 "Beilstein Registry Number" xref: ChemIDplus:1162-54-5 "CAS Registry Number" xref: KEGG COMPOUND:1162-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C14677 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17026 ! progesterone [Term] id: CHEBI:34077 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-cytidine 5'-diphosphate is_a: CHEBI:17962 ! CDP-diacylglycerol [Term] id: CHEBI:34078 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-phosphate is_a: CHEBI:29089 ! 1,2-diacyl-sn-glycerol 3-phosphate [Term] id: CHEBI:34079 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}-1D-myo-inositol is_a: CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol [Term] id: CHEBI:34080 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}glycerol is_a: CHEBI:17517 ! phosphatidylglycerol [Term] id: CHEBI:34081 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho-sn-glycerol 3-phosphate is_a: CHEBI:29089 ! 1,2-diacyl-sn-glycerol 3-phosphate [Term] id: CHEBI:34082 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}choline is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:34083 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}ethanolamine is_a: CHEBI:16038 ! phosphatidylethanolamine [Term] id: CHEBI:34084 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-trimethylaminoethylphosphonate) is_a: CHEBI:27980 ! diacylglycerol 2-trimethylaminoethylphosphonate [Term] id: CHEBI:34085 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-aminoethylphosphonate) is_a: CHEBI:37731 ! diacylglycerol 2-aminoethylphosphonate [Term] id: CHEBI:34086 name: \{1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}serine def: "A 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position." [] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine" RELATED [KEGG COMPOUND:] synonym: "1-Palmitoyl-2-oleoyl-glycero-3-phosphoserine" RELATED [ChemIDplus:] synonym: "1-Palmitoyl-2-oleoylglycero-3-phosphoserine" RELATED [ChemIDplus:] synonym: "1-Palmitoyl-2-oleoylphosphatidylserine" RELATED [ChemIDplus:] synonym: "C40H76NO10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1/f/h44,46H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIWCYIUQAVBPGV-PBNBLFBADL" RELATED InChIKey [ChEBI:] synonym: "O-(hydroxy{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl]oxy}phosphoryl)-L-serine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6709144 "Beilstein Registry Number" xref: ChemIDplus:40290-44-6 "CAS Registry Number" xref: KEGG COMPOUND:C13880 "KEGG COMPOUND" xref: LIPID MAPS:LMGP03010024 "LIPID MAPS instance" is_a: CHEBI:11750 ! 3-sn-phosphatidyl-L-serine relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:340863 name: 2-phospholactic acid synonym: "CC(OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/f/h4,6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSZRNWHGZPKNKY-HPEAKAIJCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:36952 ! carboxyalkyl phosphate [Term] id: CHEBI:34087 name: 1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycerol 3-diphosphate def: "An optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position." [] synonym: "(2R)-1-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C37H72O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b18-17-/t35-/m1/s1/f/h40-41,43H" RELATED InChI [ChEBI:] synonym: "InChIKey=KGPOTEGAEDLRDC-KKQBSFSVDT" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13890 "KEGG COMPOUND" xref: LIPID MAPS:LMGP11010001 "LIPID MAPS instance" is_a: CHEBI:52643 ! 1,2-diacylglycerol 3-diphosphate relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:34104 name: 1-nitronaphthalene alt_id: CHEBI:376858 def: "A mononitronaphthalene that has formula C10H7NO2." [] synonym: "1-nitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Nitronaphthalene" EXACT [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "alpha-nitronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RJKGJBPXVHTNJL-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Nitrol" RELATED [ChemIDplus:] xref: Beilstein:1867714 "Beilstein Registry Number" xref: ChemIDplus:86-57-7 "CAS Registry Number" xref: KEGG COMPOUND:86-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C14040 "KEGG COMPOUND" xref: NIST Chemistry WebBook:86-57-7 "CAS Registry Number" is_a: CHEBI:50632 ! mononitronaphthalene [Term] id: CHEBI:34110 name: 1-O-[(Z)-tetradec-1-enyl]-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phosphocholine def: "A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine that has formula C40H79NO7P." [] synonym: "(7R,17Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-{[(1Z)-tetradec-1-en-1-yloxy]methyl}-3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C40H79NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,32,35,39H,6-19,22-31,33-34,36-38H2,1-5H3/p+1/b21-20-,35-32-/t39-/m1/s1/fC40H79NO7P/h43H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDELFBJJHZJURR-MBEKLYHGDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13895 "KEGG COMPOUND" is_a: CHEBI:17810 ! 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:34112 name: \{1-hexadecyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}choline is_a: CHEBI:36702 ! 2-acyl-1-alkyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:34115 name: 1-O-hexadecyl-sn-glycerol def: "A 1-n-hexadecyl analogue of an optically active alkylglycerol compound." [] synonym: "(2S)-3-(hexadecyloxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-Hexadecyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "1-O-Hexadecylglycerol" RELATED [KEGG COMPOUND:] synonym: "C19H40O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCOC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "Chimyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Glycerol hexadecyl ether" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOWQBDFWEXAXPB-IBGZPJMEBH" RELATED InChIKey [ChEBI:] xref: Beilstein:1724516 "Beilstein Registry Number" xref: ChemIDplus:506-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C13859 "KEGG COMPOUND" is_a: CHEBI:52575 ! alkylglycerol relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:34116 name: 1-O-octadec-9-enyl glycerol def: "An alkylglycerol that has formula C21H42O3." [] synonym: "1-O-Octadec-9-enyl glycerol" EXACT [KEGG COMPOUND:] synonym: "3-[(9Z)-octadec-9-en-1-yloxy]propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H42O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCCOCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=NRWMBHYHFFGEEC-KTKRTIGZBT" RELATED InChIKey [ChEBI:] synonym: "Selachyl alcohol" RELATED [KEGG COMPOUND:] xref: Beilstein:1912756 "Beilstein Registry Number" xref: ChemIDplus:34783-94-3 "CAS Registry Number" xref: KEGG COMPOUND:34783-94-3 "CAS Registry Number" xref: KEGG COMPOUND:C13860 "KEGG COMPOUND" is_a: CHEBI:52575 ! alkylglycerol relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:34117 name: batilol def: "An alkylglycerol that has formula C21H44O3." [] synonym: "1-O-Octadecylglycerol" RELATED [KEGG COMPOUND:] synonym: "3-(octadecyloxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "batilol" RELATED INN [ChemIDplus:] synonym: "batilolum" RELATED INN [ChemIDplus:] synonym: "Batyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C18:0 Glyceryl 1-ethe" RELATED [ChemIDplus:] synonym: "C21H44O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCOCC(O)CO" RELATED SMILES [ChEBI:] synonym: "Glycerine 1-monostearyl ether" RELATED [ChemIDplus:] synonym: "Glycerol octadecyl ether" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGBUMNBNEWYMNJ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Monooctadecyl ether of glycerol" RELATED [ChemIDplus:] synonym: "Stearyl monoglyceride" RELATED [ChemIDplus:] xref: Beilstein:1725677 "Beilstein Registry Number" xref: ChemIDplus:544-62-7 "CAS Registry Number" xref: KEGG COMPOUND:544-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C13858 "KEGG COMPOUND" is_a: CHEBI:52575 ! alkylglycerol [Term] id: CHEBI:34118 name: oct-1-en-3-ol synonym: "1-Octen-3-ol" RELATED [KEGG COMPOUND:] synonym: "1-vinylhexanol" RELATED [ChemIDplus:] synonym: "3-hydroxy-1-octene" RELATED [NIST Chemistry WebBook:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VSMOENVRRABVKN-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "mushroom alcohol" RELATED [NIST Chemistry WebBook:] synonym: "oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "octene-1-ol-3" RELATED [NIST Chemistry WebBook:] synonym: "vinyl amyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "vinyl hexanol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1720733 "Beilstein Registry Number" xref: Beilstein:1744110 "Beilstein Registry Number" xref: ChemIDplus:3391-86-4 "CAS Registry Number" xref: Gmelin:648361 "Gmelin Registry Number" xref: KEGG COMPOUND:3391-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C14272 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3391-86-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:46708 ! oct-1-ene [Term] id: CHEBI:34126 name: 11(R)-HETE def: "A HETE that has formula C20H32O3." [] synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "11(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "11R-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C/[C@H](O)C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=GCZRCCHPLVMMJE-QIZYVINMDY" RELATED InChIKey [ChEBI:] xref: Beilstein:5277419 "Beilstein Registry Number" xref: KEGG COMPOUND:73347-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C14780 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060028 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:36302 ! icosa-5,8,12,14-tetraenoic acid [Term] id: CHEBI:34127 name: 11(R)-HPETE def: "A HPETE that has formula C20H32O4." [] synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "11(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C/[C@@H](C\\C=C/C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCGWZQXAGFGRTQ-NEGBRBAODG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14820 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060071 "LIPID MAPS instance" is_a: CHEBI:24644 ! HPETE relationship: has_functional_parent CHEBI:36302 ! icosa-5,8,12,14-tetraenoic acid [Term] id: CHEBI:3414 name: carfecillin def: "A penicillin that has formula C23H22N2O6S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2-Phenoxycarbonyl-2-phenylacetamido)penicillansaeure" RELATED [ChemIDplus:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C23H22N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbenicillin phenyl" RELATED [KEGG COMPOUND:] synonym: "carbenicillin phenyl ester" RELATED [ChemIDplus:] synonym: "carfecilina" RELATED INN [ChemIDplus:] synonym: "Carfecillin" EXACT [KEGG COMPOUND:] synonym: "carfecilline" RELATED INN [ChemIDplus:] synonym: "carfecillinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1/f/h24,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=NZDASSHFKWDBBU-FKWFCNOHDG" RELATED InChIKey [ChEBI:] xref: Beilstein:5405930 "Beilstein Registry Number" xref: ChemIDplus:1095507 "Beilstein Registry Number" xref: ChemIDplus:27025-49-6 "CAS Registry Number" xref: KEGG COMPOUND:27025-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C11752 "KEGG COMPOUND" is_a: CHEBI:17334 ! penicillin relationship: has_functional_parent CHEBI:3393 ! carbenicillin relationship: is_conjugate_acid_of CHEBI:51906 ! carfecillin(1-) [Term] id: CHEBI:34144 name: 12(R)-HETE def: "A 12-HETE that has formula C20H32O3." [] synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "12R-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNHVWPKMFKADKW-LBSPMZPHDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14822 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060008 "LIPID MAPS instance" is_a: CHEBI:19138 ! 12-HETE is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: is_enantiomer_of CHEBI:34146 ! 12(S)-HETE [Term] id: CHEBI:34145 name: 12(R)-HPETE def: "A HPETE that has formula C20H32O4." [] synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOZYRSDNLNNNJ-KRUAZLFIDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14812 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060070 "LIPID MAPS instance" is_a: CHEBI:24644 ! HPETE relationship: has_functional_parent CHEBI:36039 ! icosa-5,8,10,14-tetraenoic acid relationship: is_enantiomer_of CHEBI:15626 ! 12(S)-HPETE [Term] id: CHEBI:34146 name: 12(S)-HETE def: "A 12-HETE that has formula C20H32O3." [] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "12S-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNHVWPKMFKADKW-HVKREWNNDC" RELATED InChIKey [ChEBI:] xref: Beilstein:2656104 "Beilstein Registry Number" xref: KEGG COMPOUND:54397-83-0 "CAS Registry Number" xref: KEGG COMPOUND:C14777 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060007 "LIPID MAPS instance" is_a: CHEBI:19138 ! 12-HETE is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: is_enantiomer_of CHEBI:34144 ! 12(R)-HETE [Term] id: CHEBI:34151 name: 12-oxo-ETE def: "An oxo monocarboxylic acid that has formula C20H30O3." [] synonym: "(5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-KETE" RELATED [KEGG COMPOUND:] synonym: "12-oxo-ETE" EXACT [LIPID MAPS:] synonym: "12-OxoETE" RELATED [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=GURBRQGDZZKITB-KOULBNNKDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:108437-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C14807 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060019 "LIPID MAPS instance" is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_functional_parent CHEBI:36039 ! icosa-5,8,10,14-tetraenoic acid [Term] id: CHEBI:34153 name: 12alpha-hydroxyprogesterone def: "A 12alpha-hydroxy steroid that has formula C21H30O3." [] synonym: "(12alpha)-12-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "12alpha-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "12alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "12alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBYPMNXBNFQGAV-GCOKGBOCBP" RELATED InChIKey [ChEBI:] xref: Beilstein:3218130 "Beilstein Registry Number" xref: ChemIDplus:19897-02-0 "CAS Registry Number" xref: KEGG COMPOUND:19897-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C14654 "KEGG COMPOUND" is_a: CHEBI:36846 ! 12alpha-hydroxy steroid relationship: has_functional_parent CHEBI:17026 ! progesterone [Term] id: CHEBI:34154 name: 13(S)-HODE alt_id: CHEBI:545256 synonym: "(13S)-Hydroxyoctadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13(S)-HODE" EXACT [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNICUWMFWZBIFP-ASWMAHLQDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14762 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050349 "LIPID MAPS instance" is_a: CHEBI:36328 ! HODE [Term] id: CHEBI:34159 name: 15-deoxy-Delta(12,14)-prostaglandin J2 alt_id: CHEBI:616370 synonym: "(5Z,12E,14Z)-11-hydroxyprosta-5,9,12,14-tetraen-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Deoxy-delta-12,14-PGJ2" RELATED [KEGG COMPOUND:] synonym: "15-Deoxy-delta-12,14-prostaglandin J2" RELATED [KEGG COMPOUND:] synonym: "15-Deoxy-PGJ2" RELATED [KEGG COMPOUND:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C1\\[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRUMKCAEVRUBK-KBXVTTGRDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14717 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010021 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:27485 ! prostaglandin J2 [Term] id: CHEBI:34162 name: 16(R)-HETE def: "A HETE that has formula C20H32O3." [] synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "16(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC[C@@H](O)\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=JEKNPVYFNMZRJG-JZSFBIPJDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14778 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060069 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:36306 ! icosa-5,8,11,14-tetraenoic acid [Term] id: CHEBI:34165 name: 16-Ketoestradiol is_a: CHEBI:47786 ! 16-oxo steroid [Term] id: CHEBI:34168 name: 16alpha,17alpha-dihydroxyprogesterone acetophenide synonym: "16alpha,17-(1-phenylethane-1,1-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha,17alpha-Dihydroxyprogesterone acetophenide" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(O[C@@]12C(C)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBKIEXBQNRDNL-BXXPAUNWBK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1179-87-9 "CAS Registry Number" xref: KEGG COMPOUND:C14674 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:763 ! algestone [Term] id: CHEBI:34185 name: 19(S)-HETE def: "A HETE that has formula C20H32O3." [] synonym: "(19S)-Hydroxy arachidonic acid" RELATED [KEGG COMPOUND:] synonym: "(19S)-Hydroxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(19S)-Hydroxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "19(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFUXZHQUWPFWPR-NFZHFMLDDO" RELATED InChIKey [ChEBI:] xref: Beilstein:3059697 "Beilstein Registry Number" xref: KEGG COMPOUND:79551-85-2 "CAS Registry Number" xref: KEGG COMPOUND:C14749 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060074 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:15843 ! arachidonic acid relationship: has_functional_parent CHEBI:36306 ! icosa-5,8,11,14-tetraenoic acid [Term] id: CHEBI:34189 name: 2',3',4',5'-tetrachlorobiphenyl-3-ol synonym: "2',3',4',5'-Tetrachloro-3-biphenylol" RELATED [KEGG COMPOUND:] synonym: "2',3',4',5'-Tetrachloro-3-hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2',3',4',5'-tetrachloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FNSUIQQZIUKGPW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:8325291 "Beilstein Registry Number" xref: ChemIDplus:67651-37-0 "CAS Registry Number" xref: KEGG COMPOUND:67651-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C14733 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34338 ! biphenyl-3-ol [Term] id: CHEBI:3419 name: carisoprodol alt_id: CHEBI:330249 def: "The mono-N-isopropyl derivative of meprobamate (which is a significant metabolite), carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm." [] synonym: "(+-)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChemIDplus:] synonym: "(1-methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester" RELATED [ChemIDplus:] synonym: "2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChemIDplus:] synonym: "2-methyl-2-propyltrimethylene carbamate isopropylcarbamate" RELATED [ChEBI:] synonym: "C12H24N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester" RELATED [ChEMBL:] synonym: "carisoprodol" RELATED INN [ChemIDplus:] synonym: "Carisoprodol" EXACT [KEGG COMPOUND:] synonym: "carisoprodolum" RELATED INN [ChemIDplus:] synonym: "CCCC(C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/f/h14H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OFZCIYFFPZCNJE-BDCRCPFKCQ" RELATED InChIKey [ChEBI:] synonym: "isopropyl meprobamate" RELATED [ChemIDplus:] synonym: "N-isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate" RELATED [ChEBI:] xref: Beilstein:1791537 "Beilstein Registry Number" xref: ChEMBL:14521410 "PubMed citation" xref: ChEMBL:17725338 "PubMed citation" xref: ChemIDplus:78-44-4 "CAS Registry Number" xref: DrugBank:DB00395 "DrugBank" xref: KEGG COMPOUND:78-44-4 "CAS Registry Number" xref: KEGG COMPOUND:C07927 "KEGG COMPOUND" xref: KEGG DRUG:D00768 "KEGG DRUG" xref: NIST Chemistry WebBook:78-44-4 "CAS Registry Number" xref: Patent:US2937119 "Patent" is_a: CHEBI:23003 ! carbamate ester relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:34192 name: 2',5'-dichlorobiphenyl-3-ol synonym: "2',5'-Dichloro-3-biphenylol" RELATED [KEGG COMPOUND:] synonym: "2',5'-Dichloro-3-hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2',5'-dichloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRRLNQOPCMALNK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:1875685 "Beilstein Registry Number" xref: KEGG COMPOUND:53905-29-6 "CAS Registry Number" xref: KEGG COMPOUND:C14734 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34338 ! biphenyl-3-ol [Term] id: CHEBI:34193 name: 2-(\{4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid def: "A nitrogen mustard that has formula C18H19Cl2N3O2." [] synonym: "2'-carboxy-2-methylphenylazo nitrogen mustard" RELATED [ChemIDplus:] synonym: "2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene" RELATED [KEGG COMPOUND:] synonym: "2-(4-bis(2-chloroethyl)amino-2-methyl)phenylazobenzoic acid" RELATED [ChemIDplus:] synonym: "2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-(di-2''-chloroethylamino)-2'-methylazobenzene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "4-(N,N-di-2''-chloroethylamino)-2-methyl-2'-carboxyazobenzene" RELATED [ChemIDplus:] synonym: "Azo-mustard" RELATED [KEGG COMPOUND:] synonym: "C18H19Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CB 1414" RELATED [KEGG COMPOUND:] synonym: "Cc1cc(ccc1\\N=N\\c1ccccc1C(O)=O)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRQFCUCILBFUNR-CCXRKJLADE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4213-40-5 "CAS Registry Number" xref: KEGG COMPOUND:4213-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C14626 "KEGG COMPOUND" is_a: CHEBI:37598 ! nitrogen mustard [Term] id: CHEBI:34197 name: 2,2',3,3',5,5'-hexachlorobiphenyl def: "A hexachlorobiphenyl that has formula C12H4Cl6." [] synonym: "1,1'-Biphenyl, 2,2',3,3',5,5'-Hexachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,2',3,3',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',3,3',5,5'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,5,2',3',5'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJKLKINFZLWHQE-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2288106 "Beilstein Registry Number" xref: ChemIDplus:35694-04-3 "CAS Registry Number" xref: KEGG COMPOUND:35694-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C14367 "KEGG COMPOUND" xref: NIST Chemistry WebBook:35694-04-3 "CAS Registry Number" is_a: CHEBI:36722 ! hexachlorobiphenyl [Term] id: CHEBI:34199 name: 2,2',3,3',6,6'-hexachlorobiphenyl def: "A hexachlorobiphenyl that has formula C12H4Cl6." [] synonym: "2,2',3,3',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',3,3',6,6'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,6,2',3',6'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZFUUSROAHKTTF-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:2294224 "Beilstein Registry Number" xref: ChemIDplus:38411-22-2 "CAS Registry Number" xref: KEGG COMPOUND:38411-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C14369 "KEGG COMPOUND" xref: NIST Chemistry WebBook:38411-22-2 "CAS Registry Number" is_a: CHEBI:36722 ! hexachlorobiphenyl [Term] id: CHEBI:342010 name: 4-(4-fluorobenzyl)piperidine alt_id: CHEBI:40086 is_a: CHEBI:26151 ! piperidines is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:34202 name: 2,2',4,4',5,5'-hexachlorobiphenyl alt_id: CHEBI:113795 def: "A hexachlorobiphenyl that has formula C12H4Cl6." [] synonym: "1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,2',4,4',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',4,4',5,5'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,4,5,2',4',5'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVWHGTYKUMDIHL-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1990497 "Beilstein Registry Number" xref: ChemIDplus:35065-27-1 "CAS Registry Number" xref: KEGG COMPOUND:35065-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C14201 "KEGG COMPOUND" xref: NIST Chemistry WebBook:35065-27-1 "CAS Registry Number" is_a: CHEBI:36722 ! hexachlorobiphenyl [Term] id: CHEBI:34203 name: 2,2',4,4',6,6'-hexachlorobiphenyl def: "A hexachlorobiphenyl that has formula C12H4Cl6." [] synonym: "2,2',4,4',6,6'-Hcb" RELATED [ChemIDplus:] synonym: "2,2',4,4',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',4,4',6,6'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,4',6,6'-Hexachlorodiphenyl" RELATED [ChemIDplus:] synonym: "2,4,6,2',4',6'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICOAEPDGFWLUTI-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2058693 "Beilstein Registry Number" xref: ChemIDplus:33979-03-2 "CAS Registry Number" xref: KEGG COMPOUND:33979-03-2 "CAS Registry Number" xref: KEGG COMPOUND:C14202 "KEGG COMPOUND" xref: NIST Chemistry WebBook:33979-03-2 "CAS Registry Number" is_a: CHEBI:36722 ! hexachlorobiphenyl [Term] id: CHEBI:34204 name: 2,2',4,4'-tetrachlorobiphenyl alt_id: CHEBI:327384 def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "1,1'-Biphenyl, 2,2',4,4'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,2',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',4,4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,4'-Tetrachlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,4,2',4'-Tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QORAVNMWUNPXAO-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:2052543 "Beilstein Registry Number" xref: ChemIDplus:2437-79-8 "CAS Registry Number" xref: KEGG COMPOUND:2437-79-8 "CAS Registry Number" xref: KEGG COMPOUND:C14247 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2437-79-8 "CAS Registry Number" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:34205 name: 2,2',4,5-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,2',4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',4,5-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,5-tetrachlorodiphenyl" RELATED [ChEBI:] synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBTHILIDLBPRPM-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:6401616 "Beilstein Registry Number" xref: KEGG COMPOUND:70362-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C14360 "KEGG COMPOUND" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:34206 name: 2,2',5,5'-tetrachlorobiphenyl alt_id: CHEBI:113829 def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,2',5,5'-TCB" RELATED [KEGG COMPOUND:] synonym: "2,2',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',5,5'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3',5,6'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,5,2',5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCWZEPKLWVAEOV-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:2053828 "Beilstein Registry Number" xref: ChemIDplus:35693-99-3 "CAS Registry Number" xref: KEGG COMPOUND:35693-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C14199 "KEGG COMPOUND" xref: NIST Chemistry WebBook:35693-99-3 "CAS Registry Number" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:34215 name: 2,3',5-trichlorobiphenyl def: "A trichlorobiphenyl that has formula C12H7Cl3." [] synonym: "1,1'-Biphenyl, 2,3',5-trichloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,3',5-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,3'-Trichlorobiphenyl" RELATED [ChemIDplus:] synonym: "3,2',5'-Trichlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)-c1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONNCPBRWFSKDMQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:4415968 "Beilstein Registry Number" xref: ChemIDplus:38444-81-4 "CAS Registry Number" xref: KEGG COMPOUND:38444-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C14358 "KEGG COMPOUND" xref: NIST Chemistry WebBook:38444-81-4 "CAS Registry Number" is_a: CHEBI:36719 ! trichlorobiphenyl [Term] id: CHEBI:34216 name: 2,3,3',4,5-pentachlorobiphenyl def: "A pentachlorobiphenyl that has formula C12H5Cl5." [] synonym: "2,3,3',4,5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,3',4,5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,4,5,3'-pentachlorobiphenyl" RELATED [ChEBI:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQENMISTWGTJIJ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:4464227 "Beilstein Registry Number" xref: KEGG COMPOUND:70424-69-0 "CAS Registry Number" xref: KEGG COMPOUND:C14365 "KEGG COMPOUND" is_a: CHEBI:36721 ! pentachlorobiphenyl [Term] id: CHEBI:34218 name: 2,3,4,4'-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [ChemIDplus:] synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,3,4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLDBTRJKXLKYTC-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:5016362 "Beilstein Registry Number" xref: ChemIDplus:33025-41-1 "CAS Registry Number" xref: KEGG COMPOUND:33025-41-1 "CAS Registry Number" xref: KEGG COMPOUND:C14361 "KEGG COMPOUND" xref: NIST Chemistry WebBook:33025-41-1 "CAS Registry Number" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:34219 name: 2,3,4,5,6-pentachlorobiphenyl alt_id: CHEBI:113827 def: "A pentachlorobiphenyl that has formula C12H5Cl5." [] synonym: "1,1'-Biphenyl, 2,3,4,5,6-pentachloro-" RELATED [ChemIDplus:] synonym: "2,3,4,5,6-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [NIST Chemistry WebBook:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGMPTLAAIUQMIE-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2056539 "Beilstein Registry Number" xref: ChemIDplus:18259-05-7 "CAS Registry Number" xref: KEGG COMPOUND:18259-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C14366 "KEGG COMPOUND" xref: NIST Chemistry WebBook:18259-05-7 "CAS Registry Number" is_a: CHEBI:36721 ! pentachlorobiphenyl [Term] id: CHEBI:34221 name: 2,3,4,5-tetrachlorobiphenyl alt_id: CHEBI:113761 def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "2,3,4,5-Tetrachloro-1,1'-biphenyl" RELATED [ChemIDplus:] synonym: "2,3,4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HLQDGCWIOSOMDP-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1971826 "Beilstein Registry Number" xref: ChemIDplus:33284-53-6 "CAS Registry Number" xref: KEGG COMPOUND:33284-53-6 "CAS Registry Number" xref: KEGG COMPOUND:C14362 "KEGG COMPOUND" xref: NIST Chemistry WebBook:33284-53-6 "CAS Registry Number" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:34222 name: 2,3,4-trichlorobiphenyl def: "A trichlorobiphenyl that has formula C12H7Cl3." [] synonym: "1,1'-Biphenyl, 2,3,4-trichloro-" RELATED [ChemIDplus:] synonym: "2,3,4-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4-Trichlorobiphenyl" EXACT [NIST Chemistry WebBook:] synonym: "2,3,4-Trichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(-c2ccccc2)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUYHQGMDSZOPDZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55702-46-0 "CAS Registry Number" xref: KEGG COMPOUND:55702-46-0 "CAS Registry Number" xref: KEGG COMPOUND:C14357 "KEGG COMPOUND" xref: NIST Chemistry WebBook:55702-46-0 "CAS Registry Number" is_a: CHEBI:36719 ! trichlorobiphenyl [Term] id: CHEBI:34223 name: 2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol alt_id: CHEBI:363314 synonym: "2,3,5,6-Tetrachloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "2,3,5,6-tetrachloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTJLKJPIKUPJIB-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] xref: ChemIDplus:100702-98-5 "CAS Registry Number" xref: KEGG COMPOUND:100702-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C14196 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34367 ! biphenyl-4,4'-diol [Term] id: CHEBI:34224 name: 2,3,5,6-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "1,1'-Biphenyl, 2,3,5,6-tetrachloro-" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5,6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLAYIQLVUNIICD-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33284-54-7 "CAS Registry Number" xref: KEGG COMPOUND:33284-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C14363 "KEGG COMPOUND" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:34225 name: 2,3,6-trichlorobiphenyl def: "A trichlorobiphenyl that has formula C12H7Cl3." [] synonym: "1,1'-Biphenyl, 2,3,6-trichloro-" RELATED [ChemIDplus:] synonym: "2,3,6-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,6-Trichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(-c2ccccc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVROLHVSYNLFBE-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:55702-45-9 "CAS Registry Number" xref: KEGG COMPOUND:55702-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C14359 "KEGG COMPOUND" is_a: CHEBI:36719 ! trichlorobiphenyl [Term] id: CHEBI:34227 name: 2,3-di-O-phytanyl-sn-glycerol is_a: CHEBI:37812 ! dialkylglycerol [Term] id: CHEBI:34229 name: 2,3-dinor-8-epi-prostaglandin F1alpha synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dinor-8-iso PGF1alpha" RELATED [KEGG COMPOUND:] synonym: "2,3-Dinor-8-iso prostaglandin F1alpha" RELATED [KEGG COMPOUND:] synonym: "5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHHYJZGDOMKLEE-DNASCMOXDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14795 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010154 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28852 ! prostaglandin F1alpha [Term] id: CHEBI:3423 name: carmustine alt_id: CHEBI:110840 def: "An urea that has formula C5H9Cl2N3O2." [] synonym: "1,3-bis(2-chloroethyl)-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:] synonym: "Bicnu (TN)" RELATED [KEGG DRUG:] synonym: "C5H9Cl2N3O2" RELATED FORMULA [KEGG DRUG:] synonym: "Carmustine" EXACT [KEGG DRUG:] synonym: "ClCCNC(=O)N(CCCl)N=O" RELATED SMILES [ChEBI:] synonym: "Gliadel" RELATED [ChemIDplus:] synonym: "InChI=1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DLGOEMSEDOSKAD-FZOZFQFYCY" RELATED InChIKey [ChEBI:] synonym: "N,N'-Bis(2-chloroethyl)-N-nitrosourea" RELATED [ChemIDplus:] xref: ChemIDplus:154-93-8 "CAS Registry Number" xref: KEGG DRUG:154-93-8 "CAS Registry Number" xref: KEGG DRUG:D00254 "KEGG DRUG" is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:34230 name: 2,3-dinor-8-epi-prostaglandin F2alpha def: "A prostaglandin F2alpha that has formula C18H30O5." [] synonym: "(3Z)-5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dinor-8-iso PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "2,3-Dinor-8-iso prostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "C18H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=IDKLJIUIJUVJNR-DZERQQBDDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:221664-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C14794 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03110010 "LIPID MAPS instance" is_a: CHEBI:15553 ! prostaglandin F2alpha is_a: CHEBI:26347 ! prostanoid [Term] id: CHEBI:34232 name: 2,4'-dichlorobiphenyl alt_id: CHEBI:428216 def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "1,1'-Biphenyl, 2,4'-dichloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFNIBRDIUNVOMX-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34883-43-7 "CAS Registry Number" xref: KEGG COMPOUND:34883-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C14246 "KEGG COMPOUND" xref: NIST Chemistry WebBook:34883-43-7 "CAS Registry Number" is_a: CHEBI:36718 ! dichlorobiphenyl [Term] id: CHEBI:34233 name: 2,4,4',6-tetrachlorobiphenyl def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "1,1'-Biphenyl, 2,4,4',6-tetrachloro-" RELATED [ChemIDplus:] synonym: "2,4,4',6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,4',6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,4,6,4'-tetrachlorobiphenyl" RELATED [ChEBI:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZFZBHKDGHISSH-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32598-12-2 "CAS Registry Number" xref: KEGG COMPOUND:32598-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C14364 "KEGG COMPOUND" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:3424 name: carnitinium def: "A 3-hydroxy monocarboxylic acid that has formula C7H16NO3." [] synonym: "3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-4-(trimethylammonio)butanoic acid" RELATED [ChEBI:] synonym: "C7H16NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Carnitine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/fC7H16NO3/h10H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-BGNDVRJECB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:461-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C00487 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:16080 ! gamma-amino-beta-hydroxybutyric acid relationship: is_conjugate_acid_of CHEBI:17126 ! carnitine [Term] id: CHEBI:34245 name: 2,5-dichloroaniline def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "1-Amino-2,5-dichlorobenzene" RELATED [KEGG COMPOUND:] synonym: "2,5-DCA" RELATED [KEGG COMPOUND:] synonym: "2,5-Dichloranilin" RELATED [NIST Chemistry WebBook:] synonym: "2,5-dichloro-1-aminobenzene" RELATED [ChemIDplus:] synonym: "2,5-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichloroaniline" EXACT [KEGG COMPOUND:] synonym: "2,5-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "2,5-dichlorobenzeneamine" RELATED [ChemIDplus:] synonym: "2-amino-1,4-dichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AVYGCQXNNJPXSS-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Nc1cc(Cl)ccc1Cl" RELATED SMILES [ChEBI:] xref: ChemIDplus:1447438 "Beilstein Registry Number" xref: ChemIDplus:95-82-9 "CAS Registry Number" xref: Gmelin:601975 "Gmelin Registry Number" xref: KEGG COMPOUND:95-82-9 "CAS Registry Number" xref: KEGG COMPOUND:C14712 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-82-9 "CAS Registry Number" is_a: CHEBI:23696 ! dichloroaniline relationship: has_functional_parent CHEBI:28618 ! 1,4-dichlorobenzene [Term] id: CHEBI:34246 name: 2,5-dichlorobiphenyl def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "1,1'-Biphenyl, 2,5-dichloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKQWHYGECTYFIA-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34883-39-1 "CAS Registry Number" xref: KEGG COMPOUND:34883-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C14354 "KEGG COMPOUND" xref: NIST Chemistry WebBook:34883-39-1 "CAS Registry Number" is_a: CHEBI:36718 ! dichlorobiphenyl [Term] id: CHEBI:34247 name: 2,6-di-tert-butyl-4-methylphenol alt_id: CHEBI:138581 def: "A phenol that has formula C15H24O." [] synonym: "2,6-Bis(1,1-dimethylethyl)-4-methylphenol" RELATED [KEGG COMPOUND:] synonym: "2,6-Di-t-butyl-4-methylphenol" RELATED [KEGG COMPOUND:] synonym: "2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene" RELATED [ChemIDplus:] synonym: "2,6-Di-tert-butyl-4-cresol" RELATED [ChemIDplus:] synonym: "2,6-Di-tert-butyl-p-cresol" RELATED [KEGG COMPOUND:] synonym: "BHT" RELATED [KEGG COMPOUND:] synonym: "Butylated hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "Butylhydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NLZUEZXRPGMBCV-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1911640 "Beilstein Registry Number" xref: ChemIDplus:128-37-0 "CAS Registry Number" xref: KEGG COMPOUND:128-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C14693 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:15882 ! phenol [Term] id: CHEBI:34249 name: 2,6-dichlorobiphenyl def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "2,6-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYZWUWBAFUBNCH-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33146-45-1 "CAS Registry Number" xref: KEGG COMPOUND:33146-45-1 "CAS Registry Number" xref: KEGG COMPOUND:C14355 "KEGG COMPOUND" xref: NIST Chemistry WebBook:33146-45-1 "CAS Registry Number" is_a: CHEBI:36718 ! dichlorobiphenyl [Term] id: CHEBI:34250 name: anthraflavin alt_id: CHEBI:183098 def: "A tricyclic, aromatic compound derived from anthracene by the addition of hydroxyl substituents at C-3 and C-7; and of oxo- substituents at C-9 and C-10." [] synonym: "2,6-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2,6-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2,6-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "anthraflavic acid" RELATED [NIST Chemistry WebBook:] synonym: "anthraflavin" EXACT [ChemIDplus:] synonym: "Az-F" RELATED [ChEBI:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=APAJFZPFBHMFQR-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:2054127 "Beilstein Registry Number" xref: ChemIDplus:84-60-6 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: Gmelin:29519 "Gmelin Registry Number" xref: KEGG COMPOUND:84-60-6 "CAS Registry Number" xref: KEGG COMPOUND:C14267 "KEGG COMPOUND" xref: NIST Chemistry WebBook:84-60-6 "CAS Registry Number" is_a: CHEBI:37484 ! dihydroxyanthraquinone is_a: CHEBI:46955 ! anthracenes relationship: has_parent_hydride CHEBI:35298 ! anthracene [Term] id: CHEBI:34251 name: 2,6-dimethylnaphthalene alt_id: CHEBI:422976 def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "2,6-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "2,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2cc(C)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YGYNBBAUIYTWBF-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1903544 "Beilstein Registry Number" xref: KEGG COMPOUND:581-42-0 "CAS Registry Number" xref: KEGG COMPOUND:C14330 "KEGG COMPOUND" xref: NIST Chemistry WebBook:581-42-0 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:34260 name: anthracen-2-amine alt_id: CHEBI:234383 def: "An anthracenamine that has formula C14H11N." [] synonym: "2-Aminoanthracene" RELATED [KEGG COMPOUND:] synonym: "2-anthracenamine" RELATED [NIST Chemistry WebBook:] synonym: "2-anthracylamine" RELATED [ChemIDplus:] synonym: "2-Anthramine" RELATED [KEGG COMPOUND:] synonym: "2-anthrylamine" RELATED [ChemIDplus:] synonym: "anthracen-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aminoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "C14H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YCSBALJAGZKWFF-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:2209414 "Beilstein Registry Number" xref: ChemIDplus:613-13-8 "CAS Registry Number" xref: Gmelin:1912207 "Gmelin Registry Number" xref: KEGG COMPOUND:613-13-8 "CAS Registry Number" xref: KEGG COMPOUND:C14417 "KEGG COMPOUND" xref: NIST Chemistry WebBook:613-13-8 "CAS Registry Number" is_a: CHEBI:47800 ! anthracenamine [Term] id: CHEBI:34262 name: 1,3-benzothiazole-2-sulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:34267 name: 2-chloro-1,1'-biphenyl-4,4'-diol synonym: "2-Chloro-(1,1'-biphenyl)-4,4'-diol" RELATED [KEGG COMPOUND:] synonym: "2-Chloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "2-chloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-dihydroxy-2'-chlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDDOUBZCBHJDLO-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1ccc(O)cc1Cl" RELATED SMILES [ChEBI:] xref: ChemIDplus:56858-70-9 "CAS Registry Number" xref: KEGG COMPOUND:56858-70-9 "CAS Registry Number" xref: KEGG COMPOUND:C14191 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34367 ! biphenyl-4,4'-diol [Term] id: CHEBI:34269 name: 2-chlorobiphenyl alt_id: CHEBI:422319 def: "A monochlorobiphenyl that has formula C12H9Cl." [] synonym: "1-chloro-2-phenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-Chlorbiphenyl" RELATED [ChEBI:] synonym: "2-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2-chlorodiphenyl" RELATED [ChemIDplus:] synonym: "2-Monochlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LAXBNTIAOJWAOP-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "o-chlorobiphenyl" RELATED [ChemIDplus:] synonym: "o-chlorodiphenyl" RELATED [ChemIDplus:] xref: Beilstein:1907934 "Beilstein Registry Number" xref: ChemIDplus:2051-60-7 "CAS Registry Number" xref: Gmelin:407900 "Gmelin Registry Number" xref: KEGG COMPOUND:2051-60-7 "CAS Registry Number" xref: KEGG COMPOUND:C14353 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2051-60-7 "CAS Registry Number" is_a: CHEBI:36717 ! monochlorobiphenyl [Term] id: CHEBI:34276 name: 1-ethyl-2-methylbenzene alt_id: CHEBI:422414 def: "An alkylbenzene that has formula C9H12." [] synonym: "1,2-methylethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-Ethyl-2-methylbenzene" EXACT [KEGG COMPOUND:] synonym: "1-ethyl-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-2-ethylbenzene" RELATED [ChemIDplus:] synonym: "2-Ethyltoluene" RELATED [KEGG COMPOUND:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYFLWBNQFMXCPA-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "o-Ethyltoluene" RELATED [ChemIDplus:] synonym: "o-Methylethylbenzene" RELATED [KEGG COMPOUND:] synonym: "ortho-Ethyltoluene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1851237 "Beilstein Registry Number" xref: ChemIDplus:611-14-3 "CAS Registry Number" xref: KEGG COMPOUND:611-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C14572 "KEGG COMPOUND" xref: NIST Chemistry WebBook:611-14-3 "CAS Registry Number" is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:34283 name: oxybenzone alt_id: CHEBI:569732 def: "Benzophenone substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively. It is used as a constituent of some commercial sunscreen preparations because it absorbs UVB and short-wave UVA (ultraviolet) rays." [] synonym: "(2-hydroxy-4-methoxyphenyl)(phenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Benzoyl-5-methoxyphenol" RELATED [DrugBank:] synonym: "2-Hydroxy-4-methoxybenzophenone" RELATED [KEGG COMPOUND:] synonym: "4-Methoxy-2-hydroxybenzophenone" RELATED [DrugBank:] synonym: "Benzophenone-3" RELATED [ChemIDplus:] synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C(=O)c2ccccc2)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DXGLGDHPHMLXJC-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "oxibenzona" RELATED INN [ChemIDplus:] synonym: "oxybenzone" RELATED INN [ChemIDplus:] synonym: "oxybenzonum" RELATED INN [ChemIDplus:] xref: Beilstein:1913145 "Beilstein Registry Number" xref: CiteXplore:11169173 "PubMed citation" xref: DrugBank:DB01428 "DrugBank" xref: KEGG COMPOUND:131-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C14285 "KEGG COMPOUND" xref: KEGG DRUG:D05309 "KEGG DRUG" xref: NIST Chemistry WebBook:131-57-7 "CAS Registry Number" xref: Patent:US2773903 "Patent" xref: Patent:US2861104 "Patent" xref: Patent:US2861105 "Patent" xref: Patent:US3073866 "Patent" is_a: CHEBI:24677 ! hydroxybenzophenone relationship: has_role CHEBI:50177 ! dermatologic drug relationship: has_role CHEBI:50267 ! protective agent [Term] id: CHEBI:34287 name: 2-hydroxydibenzofuran alt_id: CHEBI:506571 def: "A dibenzofuran that has formula C12H8O2." [] synonym: "2-Hydroxydibenzofuran" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxybiphenylene oxide" RELATED [ChemIDplus:] synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dibenzo[b,d]furan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dibenzofuran-2-ol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGIDRHWWNZRUEP-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2oc3ccccc3c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:142211 "Beilstein Registry Number" xref: ChemIDplus:86-77-1 "CAS Registry Number" xref: KEGG COMPOUND:86-77-1 "CAS Registry Number" xref: KEGG COMPOUND:C14409 "KEGG COMPOUND" is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:34288 name: 2-hydroxyethyl methacrylate def: "The monomethacryloyl derivative of ethylene glycol." [] synonym: "1,2-Ethanediol mono(2-methyl)-2-propenoate" RELATED [NIST Chemistry WebBook:] synonym: "2-(Methacryloyloxy)ethanol" RELATED [ChemIDplus:] synonym: "2-Hydroxyethyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxyethyl methacrylate" EXACT [KEGG COMPOUND:] synonym: "2-hydroxyethyl methacrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyethylmethacrylate" RELATED [ChemIDplus:] synonym: "beta-Hydroxyethyl methacrylate" RELATED [NIST Chemistry WebBook:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C(=O)OCCO" RELATED SMILES [ChEBI:] synonym: "Ethylene glycol methacrylate" RELATED [ChemIDplus:] synonym: "Ethylene glycol monomethacrylate" RELATED [ChemIDplus:] synonym: "Glycol methacrylate" RELATED [ChemIDplus:] synonym: "Glycol monomethacrylate" RELATED [ChemIDplus:] synonym: "HEMA" RELATED [KEGG COMPOUND:] synonym: "Hydroxyethyl methacrylate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WOBHKFSMXKNTIM-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1071583 "Beilstein Registry Number" xref: ChemIDplus:868-77-9 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: CiteXplore:11714252 "PubMed citation" xref: Gmelin:936557 "Gmelin Registry Number" xref: KEGG COMPOUND:868-77-9 "CAS Registry Number" xref: NIST Chemistry WebBook:868-77-9 "CAS Registry Number" is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:30742 ! ethylene glycol [Term] id: CHEBI:34292 name: 2-sulfanyl-1,3-benzothiazole alt_id: CHEBI:282886 def: "1,3-Benzothiazole substituted at the 2-position with a sulfanyl group." [] synonym: "1,3-Benzothiazol-2-yl hydrosulfide" RELATED [NIST Chemistry WebBook:] synonym: "1,3-benzothiazole-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Benzothiazolethiol" RELATED [ChemIDplus:] synonym: "2-Mercaptobenzothiazole" RELATED [KEGG COMPOUND:] synonym: "Benzothiazole-2-thiol" RELATED [ChEMBL:] synonym: "C7H5NS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Captax" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXIWHUQXZSMYRE-BGGKNDAXCG" RELATED InChIKey [ChEBI:] synonym: "MBT" RELATED [ChEBI:] synonym: "Mercaptobenzothiazole" RELATED [ChemIDplus:] synonym: "Sc1nc2ccccc2s1" RELATED SMILES [ChEBI:] xref: Beilstein:508810 "Beilstein Registry Number" xref: CiteXplore:18568896 "PubMed citation" xref: CiteXplore:18844695 "PubMed citation" xref: KEGG COMPOUND:149-30-4 "CAS Registry Number" xref: KEGG COMPOUND:C14437 "KEGG COMPOUND" xref: NIST Chemistry WebBook:149-30-4 "CAS Registry Number" is_a: CHEBI:29256 ! thiol is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:34295 name: 2-methoxyhexadecanoic acid synonym: "2-methoxy-hexadecanoic acid" RELATED [LIPID MAPS:] synonym: "2-Methoxyhexadecanoate" RELATED [KEGG COMPOUND:] synonym: "2-Methoxyhexadecanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNBIUHDYZWCBSF-GPQMBLKYCR" RELATED InChIKey [ChEBI:] xref: Beilstein:1786815 "Beilstein Registry Number" xref: KEGG COMPOUND:C13947 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01080009 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15756 ! palmitic acid [Term] id: CHEBI:34300 name: 2-naphthoyl-CoA def: "An acyl-CoA that has formula C32H42N7O17P3S." [] synonym: "2-Naphthoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(naphthalen-2-ylcarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1/f/h34-35,45-46,48,50H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DPWZDDZXXDPFNM-ZPFSCIDNDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14120 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:36106 ! 2-naphthoic acid [Term] id: CHEBI:34303 name: 2-sec-butylphenol alt_id: CHEBI:138229 def: "A phenol that has formula C10H14O." [] synonym: "2-(1-Methylpropyl)phenol" RELATED [KEGG COMPOUND:] synonym: "2-(2-Butyl)phenol" RELATED [ChemIDplus:] synonym: "2-(butan-2-yl)phenol" RELATED [ChEBI:] synonym: "2-sec-Butylphenol" EXACT [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFPWHGISWUQOI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "o-sec-Butylphenol" RELATED [ChemIDplus:] xref: ChemIDplus:89-72-5 "CAS Registry Number" xref: KEGG COMPOUND:89-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C14138 "KEGG COMPOUND" xref: NIST Chemistry WebBook:89-72-5 "CAS Registry Number" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:34304 name: fenobucarb alt_id: CHEBI:481697 def: "A carbamate ester that has formula C12H17NO2." [] synonym: "2-(1-methylpropyl)phenyl methylcarbamate" RELATED [IUPAC:] synonym: "2-(butan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sec-Butylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "2-sec-Butylphenyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "BPMC" RELATED [KEGG COMPOUND:] synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1OC(=O)NC" RELATED SMILES [ChEBI:] synonym: "Fenobucarb" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIRFUJHNVNOBMY-NDKGDYFDCL" RELATED InChIKey [ChEBI:] synonym: "Methylcarbamic acid o-sec-butylphenyl ester" RELATED [ChemIDplus:] xref: Beilstein:2052332 "Beilstein Registry Number" xref: ChemIDplus:3766-81-2 "CAS Registry Number" xref: KEGG COMPOUND:3766-81-2 "CAS Registry Number" xref: KEGG COMPOUND:C14425 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3766-81-2 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:34303 ! 2-sec-butylphenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34306 name: 20-HETE def: "A HETE that has formula C20H32O3." [] synonym: "(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "20-HETE" EXACT [LIPID MAPS:] synonym: "20-Hete" EXACT [ChemIDplus:] synonym: "20-HETE" EXACT [KEGG COMPOUND:] synonym: "20-Hydroxy arachidonic acid" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NNDIXBJHNLFJJP-PNOIIFGFDN" RELATED InChIKey [ChEBI:] synonym: "OCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4693091 "Beilstein Registry Number" xref: ChemIDplus:79551-86-3 "CAS Registry Number" xref: KEGG COMPOUND:79551-86-3 "CAS Registry Number" xref: KEGG COMPOUND:C14748 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060009 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:15843 ! arachidonic acid relationship: has_functional_parent CHEBI:36306 ! icosa-5,8,11,14-tetraenoic acid [Term] id: CHEBI:34310 name: (24S)-24-hydroxycholesterol alt_id: CHEBI:385127 def: "A 24-hydroxycholesterol that has formula C27H46O2." [] synonym: "(24S)-24-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "(24S)-cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "24-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "24S-hydroxy-cholesterol" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cerebrosterol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-en-3beta,24S-diol" RELATED [LIPID MAPS:] synonym: "Cholest-5-ene-3,24-diol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOWMKBFJCNLRTC-XWXSNNQWBV" RELATED InChIKey [ChEBI:] xref: Beilstein:3218472 "Beilstein Registry Number" xref: ChemIDplus:474-73-7 "CAS Registry Number" xref: KEGG COMPOUND:474-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C13550 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010019 "LIPID MAPS instance" is_a: CHEBI:50515 ! 24-hydroxycholesterol is_a: CHEBI:53030 ! oxysterol [Term] id: CHEBI:34317 name: 3,3',4,4',5-pentachlorobiphenyl alt_id: CHEBI:327468 def: "A pentachlorobiphenyl that has formula C12H5Cl5." [] synonym: "3,3',4,4',5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4,4',5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "3,4,3',4',5'-Pentachlorobiphenyl" RELATED [ChemIDplus:] synonym: "3,4,5,3',4'-Penta coplanar polychlorinated biphenyl" RELATED [ChemIDplus:] synonym: "3,4,5,3',4'-Pentachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=REHONNLQRWTIFF-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "PCB 126" RELATED [KEGG COMPOUND:] xref: ChemIDplus:57465-28-8 "CAS Registry Number" xref: KEGG COMPOUND:57465-28-8 "CAS Registry Number" xref: KEGG COMPOUND:C14573 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57465-28-8 "CAS Registry Number" is_a: CHEBI:36721 ! pentachlorobiphenyl [Term] id: CHEBI:34325 name: 3,4-diphenyltetrahydrofuran def: "An aryltetrahydrofuran that has formula C16H16O." [] synonym: "3,4-diphenyloxolane" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Diphenyltetrahydrofuran" EXACT [KEGG COMPOUND:] synonym: "C16H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1OCC(C1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BQRJKBFGRQFFMF-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1428456 "Beilstein Registry Number" xref: KEGG COMPOUND:93433-53-5 "CAS Registry Number" xref: KEGG COMPOUND:C14277 "KEGG COMPOUND" is_a: CHEBI:47021 ! aryltetrahydrofuran [Term] id: CHEBI:34326 name: 3,5-dichlorobiphenyl alt_id: CHEBI:303507 def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "3,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)cc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHZSDTDMQZPUKC-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34883-41-5 "CAS Registry Number" xref: KEGG COMPOUND:34883-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C14356 "KEGG COMPOUND" xref: NIST Chemistry WebBook:34883-41-5 "CAS Registry Number" is_a: CHEBI:36718 ! dichlorobiphenyl [Term] id: CHEBI:34327 name: 3-(dimethylamino)propyl benzoate def: "A benzoate ester that has formula C12H17NO2." [] synonym: "3-(Dimethylamino)propyl benzoate" EXACT [KEGG COMPOUND:] synonym: "3-(dimethylamino)propyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCOC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYFRSDYVPRIFOE-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:2049451 "Beilstein Registry Number" xref: KEGG COMPOUND:25314-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C14168 "KEGG COMPOUND" is_a: CHEBI:36054 ! benzoate ester [Term] id: CHEBI:34329 name: (2Z)-3-bromohept-2-enoic acid synonym: "(2Z)-3-bromohept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-3-Bromoheptenoic acid" RELATED [KEGG COMPOUND:] synonym: "3-Bromo-2Z-heptenoate" RELATED [KEGG COMPOUND:] synonym: "3-Bromo-2Z-heptenoic acid" RELATED [KEGG COMPOUND:] synonym: "C7H11BrO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C(Br)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWQSWMXYEPWSRT-PKCOOBKQDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13793 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01090001 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:38364 ! trans-hept-2-enoic acid [Term] id: CHEBI:34333 name: 3-Ethyltoluene is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:34338 name: biphenyl-3-ol alt_id: CHEBI:303542 def: "A hydroxybiphenyl that has formula C12H10O." [] synonym: "3-biphenylol" RELATED [NIST Chemistry WebBook:] synonym: "3-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "3-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "3-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-3-ol" EXACT [ChemIDplus:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBXYXCRCOKCZIT-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "m-hydroxybiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "m-hydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "m-phenylphenol" RELATED [ChemIDplus:] synonym: "Oc1cccc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1907938 "Beilstein Registry Number" xref: ChemIDplus:580-51-8 "CAS Registry Number" xref: Gmelin:2309245 "Gmelin Registry Number" xref: KEGG COMPOUND:580-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C14342 "KEGG COMPOUND" xref: NIST Chemistry WebBook:580-51-8 "CAS Registry Number" is_a: CHEBI:24681 ! hydroxybiphenyls [Term] id: CHEBI:3434 name: carpropamid def: "A cyclopropylcarboxamide that has formula C15H18Cl3NO." [] synonym: "2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18Cl3NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carpropamid" EXACT [KEGG COMPOUND:] synonym: "CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=RXDMAYSSBPYBFW-LILDFLRNCV" RELATED InChIKey [ChEBI:] xref: Beilstein:10554099 "Beilstein Registry Number" xref: ChemIDplus:104030-54-8 "CAS Registry Number" xref: KEGG COMPOUND:104030-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C10932 "KEGG COMPOUND" xref: Patent:EP170842 "Patent" xref: Patent:US4710518 "Patent" is_a: CHEBI:51456 ! cyclopropylcarboxamide [Term] id: CHEBI:34342 name: 3-methylcholanthrene alt_id: CHEBI:159650 def: "A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position." [] synonym: "1,2-Dihydro-3-methylbenz(j)aceanthrylene" RELATED [ChemIDplus:] synonym: "20-MC" RELATED [ChemIDplus:] synonym: "20-Methylcholanthrene" RELATED [NIST Chemistry WebBook:] synonym: "20-Methylcholanthrene" RELATED [ChemIDplus:] synonym: "3-MC" RELATED [ChemIDplus:] synonym: "3-MCA" RELATED [ChemIDplus:] synonym: "3-methyl-1,2-dihydrobenzo[j]aceanthrylene" RELATED [IUPAC:] synonym: "3-methyl-1,2-dihydrocyclopenta[ij]tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylcholanthrene" EXACT [KEGG COMPOUND:] synonym: "C21H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQNQXQZIWHJRB-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "MC" RELATED [ChemIDplus:] synonym: "MCA" RELATED [ChemIDplus:] synonym: "Methylcholanthrene" RELATED [ChemIDplus:] xref: Beilstein:1913890 "Beilstein Registry Number" xref: ChemIDplus:56-49-5 "CAS Registry Number" xref: CiteXplore:7561049 "PubMed citation" xref: KEGG COMPOUND:56-49-5 "CAS Registry Number" xref: KEGG COMPOUND:C14470 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-49-5 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:34346 name: 3-nitrophenol alt_id: CHEBI:113473 def: "A mononitrophenol that has formula C6H5NO3." [] synonym: "1-hydroxy-3-nitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxynitrobenzene" RELATED [ChemIDplus:] synonym: "3-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTZZCYNQPHTPPL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "m-Hydroxynitrobenzene" RELATED [KEGG COMPOUND:] synonym: "m-nitrophenol" RELATED [ChemIDplus:] synonym: "meta-nitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "Oc1cccc(c1)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1907946 "Beilstein Registry Number" xref: ChemIDplus:554-84-7 "CAS Registry Number" xref: Gmelin:3293 "Gmelin Registry Number" xref: KEGG COMPOUND:554-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C14418 "KEGG COMPOUND" xref: NIST Chemistry WebBook:554-84-7 "CAS Registry Number" is_a: CHEBI:39362 ! mononitrophenol [Term] id: CHEBI:3435 name: carrageenan def: "A family of sulfated polysaccharides extracted from red seaweeds. The name is derived from a common name of red algae Chondrus crispus, " [] synonym: "Carrageenan" EXACT [KEGG COMPOUND:] synonym: "carrageenan" EXACT [JCBN:] synonym: "carrageenans" RELATED [ChEBI:] synonym: "carrageenin" RELATED [ChemIDplus:] synonym: "carragheanin" RELATED [ChemIDplus:] synonym: "carragheenan" RELATED [ChemIDplus:] xref: ChemIDplus:9000-07-1 "CAS Registry Number" xref: KEGG COMPOUND:9000-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C08818 "KEGG COMPOUND" is_a: CHEBI:37944 ! polysaccharide sulfate relationship: has_functional_parent CHEBI:37165 ! galactan [Term] id: CHEBI:3436 name: cartap def: "A nereistoxin analogue insecticide that has formula C7H15N3O2S2." [] synonym: "1,3-bis(carbamoylthio)-2-(N,N-dimethylamino)propane" RELATED [ChemIDplus:] synonym: "1,3-di(carbamoylthio)-2-dimethylaminopropane" RELATED [ChemIDplus:] synonym: "2-dimethylamino-1,3-bis(carbamoylthio)propane" RELATED [ChemIDplus:] synonym: "C7H15N3O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbamothioic acid, S,S'-(2-(dimethylamino)-1,3-propanediyl) ester" RELATED [ChemIDplus:] synonym: "Cartap" EXACT [KEGG COMPOUND:] synonym: "CN(C)C(CSC(N)=O)CSC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)/f/h8-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRUJZVNXZWPBMU-SPRAGNMICN" RELATED InChIKey [ChEBI:] synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate" RELATED [ChemIDplus:] synonym: "S,S'-(2-dimethylaminotrimethylene) bis(thiocarbamate)" RELATED [ChemIDplus:] synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] bis(thiocarbamate)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15263-53-3 "CAS Registry Number" xref: ChemIDplus:1954913 "Beilstein Registry Number" xref: KEGG COMPOUND:15263-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C11080 "KEGG COMPOUND" is_a: CHEBI:39191 ! nereistoxin analogue insecticide [Term] id: CHEBI:34361 name: 4'-hydroxyflavanone alt_id: CHEBI:218318 def: "A monohydroxyflavanone that has formula C15H12O3." [] synonym: "2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLHVIYHWWQYJID-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] xref: Beilstein:384424 "Beilstein Registry Number" xref: ChemIDplus:6515-37-3 "CAS Registry Number" xref: KEGG COMPOUND:6515-37-3 "CAS Registry Number" xref: KEGG COMPOUND:C14241 "KEGG COMPOUND" is_a: CHEBI:38748 ! monohydroxyflavanone [Term] id: CHEBI:34363 name: biphenyl-4,4'-dithiol def: "A dithiol that has formula C12H10S2." [] synonym: "(1,1'-biphenyl)-4,4'-dithiol" RELATED [ChemIDplus:] synonym: "4,4'-Biphenyldithiol" RELATED [KEGG COMPOUND:] synonym: "4,4'-Dimercaptobiphenyl" RELATED [KEGG COMPOUND:] synonym: "4,4'-Thiobiphenyl" RELATED [KEGG COMPOUND:] synonym: "[1,1'-biphenyl]-4,4'-dithiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRPKUXAKHIINGG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Sc1ccc(cc1)-c1ccc(S)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:6954-27-4 "CAS Registry Number" xref: KEGG COMPOUND:6954-27-4 "CAS Registry Number" xref: KEGG COMPOUND:C14569 "KEGG COMPOUND" is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:23853 ! dithiol [Term] id: CHEBI:34364 name: 4,4'-dichlorobiphenyl alt_id: CHEBI:113541 def: "A dichlorobiphenyl that has formula C12H8Cl2." [] synonym: "4,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBRNEUEFCNVHC-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "p,p'-Dichlorobiphenyl" RELATED [ChemIDplus:] synonym: "p,p-Dcbp" RELATED [ChEBI:] synonym: "p,p-DCBP" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:2050-68-2 "CAS Registry Number" xref: KEGG COMPOUND:2050-68-2 "CAS Registry Number" xref: KEGG COMPOUND:C14248 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2050-68-2 "CAS Registry Number" is_a: CHEBI:36718 ! dichlorobiphenyl [Term] id: CHEBI:34367 name: biphenyl-4,4'-diol alt_id: CHEBI:217021 def: "A hydroxybiphenyl that has formula C12H10O2." [] synonym: "4,4'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-Biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "4,4'-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "4,4'-dioxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DOD" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCCBEIPGXKNHFW-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p,p'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-dihydroxybiphenyl" RELATED [ChemIDplus:] xref: ChemIDplus:92-88-6 "CAS Registry Number" xref: KEGG COMPOUND:92-88-6 "CAS Registry Number" xref: KEGG COMPOUND:C14297 "KEGG COMPOUND" xref: NIST Chemistry WebBook:92-88-6 "CAS Registry Number" is_a: CHEBI:24681 ! hydroxybiphenyls [Term] id: CHEBI:34368 name: stilbene-4,4'-diol def: "A stilbenol that has formula C14H12O2." [] synonym: "4,4'-(1,2-ethenediyl)bisphenol" RELATED [ChemIDplus:] synonym: "4,4'-(ethene-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dihydroxystilbene" RELATED [KEGG COMPOUND:] synonym: "4,4'-ethene-1,2-diyldiphenol" RELATED [IUPAC:] synonym: "[H]C(=C([H])c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLAIWHIOIFKLEO-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "p,p'-dihydroxystilbene" RELATED [ChemIDplus:] synonym: "stilbene-4,4'-diol" EXACT [ChemIDplus:] xref: Beilstein:2329460 "Beilstein Registry Number" xref: ChemIDplus:659-22-3 "CAS Registry Number" xref: Gmelin:1652560 "Gmelin Registry Number" xref: KEGG COMPOUND:659-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C14233 "KEGG COMPOUND" is_a: CHEBI:36027 ! stilbenol relationship: has_parent_hydride CHEBI:26775 ! stilbene [Term] id: CHEBI:3437 name: carteolol alt_id: CHEBI:162182 def: "A secondary alcohol that has formula C16H24N2O3." [] synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "carteolol" RELATED INN [WHO MedNet:] synonym: "carteolol" RELATED INN [ChemIDplus:] synonym: "Carteolol" EXACT [KEGG COMPOUND:] synonym: "carteololum" RELATED INN [WHO MedNet:] synonym: "CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=LWAFSWPYPHEXKX-GPQMBLKYCB" RELATED InChIKey [ChEBI:] xref: Beilstein:1221735 "Beilstein Registry Number" xref: ChemIDplus:51781-06-7 "CAS Registry Number" xref: DrugBank:DB00521 "DrugBank" xref: KEGG COMPOUND:C06874 "KEGG COMPOUND" xref: KEGG DRUG:D07624 "KEGG DRUG" xref: Patent:DE2302027 "Patent" xref: Patent:US3910924 "Patent" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:35681 ! secondary alcohol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:343703 name: (4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide alt_id: CHEBI:39531 is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46781 ! pyrrolidinehydroxamic acid [Term] id: CHEBI:34377 name: 4-(1-benzofuran-2-yl)pyridine def: "A 1-benzofuran that has formula C13H9NO." [] synonym: "2-(4-Pyridyl)benzofuran" RELATED [ChemIDplus:] synonym: "4-(1-benzofuran-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Benzofuranyl)pyridine" RELATED [KEGG COMPOUND:] synonym: "C13H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2oc(cc2c1)-c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LGTULKCVKOMQDR-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Pyridarone" RELATED [KEGG COMPOUND:] xref: Beilstein:909583 "Beilstein Registry Number" xref: ChemIDplus:7035-04-3 "CAS Registry Number" xref: KEGG COMPOUND:7035-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C14591 "KEGG COMPOUND" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:3438 name: carteolol hydrochloride def: "A hydrochloride that has formula C16H25ClN2O3." [] synonym: "5-(2-Hydroxy-3-tert-butylamino)propoxy-3,4-dihydrocarbostyril hydrochloride" RELATED [ChemIDplus:] synonym: "5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2(1H)-quinolinone hydrochloride" RELATED [ChemIDplus:] synonym: "5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydrocarbostyril monohydrochloride" RELATED [ChemIDplus:] synonym: "5-(3-tert-Butylamino-2-hydroxy-propoxy)-3,4-dihydro-2(1H)-chinolinon-hydrochlorid" RELATED [ChemIDplus:] synonym: "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12" RELATED SMILES [ChEBI:] synonym: "C16H24N2O3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C16H25ClN2O3" RELATED FORMULA [ChEBI:] synonym: "Carteolol HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H/fC16H24N2O3.Cl.H/h18H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYBXRCFPOTXTJF-KHWHJTHRCA" RELATED InChIKey [ChEBI:] xref: Beilstein:5784965 "Beilstein Registry Number" xref: ChemIDplus:51781-21-6 "CAS Registry Number" xref: DrugBank:DB00521 "DrugBank" xref: KEGG DRUG:D00599 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3437 ! carteolol [Term] id: CHEBI:34385 name: 4-aminopyridine alt_id: CHEBI:131289 def: "An aromatic amine that has formula C5H6N2." [] synonym: "4-Aminopyridine" EXACT [KEGG COMPOUND:] synonym: "4-AP" RELATED [KEGG COMPOUND:] synonym: "4-Pyridinamine" RELATED [ChemIDplus:] synonym: "4-Pyridylamine" RELATED [ChemIDplus:] synonym: "Avitrol" RELATED [ChemIDplus:] synonym: "C5H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fampridine" RELATED [ChemIDplus:] synonym: "gamma-Aminopyridine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/f/h6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NUKYPUAOHBNCPY-MDVJYLRGCM" RELATED InChIKey [ChEBI:] synonym: "Nc1ccncc1" RELATED SMILES [ChEBI:] synonym: "p-Aminopyridine" RELATED [ChemIDplus:] synonym: "pyridin-4-amine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:504-24-5 "CAS Registry Number" xref: KEGG COMPOUND:504-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C13728 "KEGG COMPOUND" xref: NIST Chemistry WebBook:504-24-5 "CAS Registry Number" is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:38207 ! aminopyridine relationship: has_role CHEBI:33289 ! avicide [Term] id: CHEBI:34391 name: (4-bromophenyl)thiourea def: "A thiourea that has formula C7H7BrN2S." [] synonym: "(4-bromophenyl)thiourea" EXACT [ChemIDplus:] synonym: "1-(4-bromophenyl)thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-bromophenyl)-2-thiourea" RELATED [ChemIDplus:] synonym: "4-bromophenyl thiourea" RELATED [ChemIDplus:] synonym: "4-Bromophenylthiourea" RELATED [KEGG COMPOUND:] synonym: "C7H7BrN2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)/f/h10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MRVQULNOKCOGHC-ACESRIFFCD" RELATED InChIKey [ChEBI:] synonym: "N-p-Bromophenylthiourea" RELATED [KEGG COMPOUND:] synonym: "NC(=S)Nc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "p-bromophenylthiourea" RELATED [ChemIDplus:] xref: ChemIDplus:2361884 "Beilstein Registry Number" xref: ChemIDplus:2646-30-2 "CAS Registry Number" xref: KEGG COMPOUND:C14644 "KEGG COMPOUND" is_a: CHEBI:51276 ! thioureas relationship: has_functional_parent CHEBI:36946 ! thiourea [Term] id: CHEBI:3441 name: carvedilol alt_id: CHEBI:136662 def: "A carbazole that has formula C24H26N2O4." [] synonym: "(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol" RELATED [ChemIDplus:] synonym: "1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carvedilol" EXACT [KEGG COMPOUND:] synonym: "carvedilol" RELATED INN [WHO MedNet:] synonym: "carvedilol" RELATED INN [ChemIDplus:] synonym: "carvedilolum" RELATED INN [WHO MedNet:] synonym: "COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGHNVEJMJSYVRP-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "SKF 105517" RELATED [ChemIDplus:] xref: Beilstein:1514452 "Beilstein Registry Number" xref: ChemIDplus:72956-09-3 "CAS Registry Number" xref: DrugBank:DB01136 "DrugBank" xref: KEGG COMPOUND:C06875 "KEGG COMPOUND" xref: KEGG DRUG:D00255 "KEGG DRUG" xref: Patent:DE2815926 "Patent" xref: Patent:US4503067 "Patent" is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:48513 ! carbazoles relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist [Term] id: CHEBI:34413 name: 4-hydroxy-2,2',3',4',6'-pentachlorobiphenyl def: "Phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group." [] synonym: "2,2',3',4',6'-Pentachloro-4-biphenylol" RELATED [KEGG COMPOUND:] synonym: "2,2',3',4',6'-pentachloro[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',3',4',6'-pentachlorobiphenyl-4-ol" RELATED [ChEBI:] synonym: "3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol" RELATED [ChEBI:] synonym: "4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "C12H5Cl5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=BFEKLMSBXGRXSD-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] xref: ChemIDplus:150304-10-2 "CAS Registry Number" xref: KEGG COMPOUND:150304-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C14374 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:34422 name: biphenyl-4-ol alt_id: CHEBI:216940 def: "A hydroxybiphenyl that has formula C12H10O." [] synonym: "4-biphenylol" RELATED [ChemIDplus:] synonym: "4-diphenylol" RELATED [ChemIDplus:] synonym: "4-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "4-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "4-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXVFYQXJAXKLAK-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "p-biphenylol" RELATED [ChemIDplus:] synonym: "p-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "p-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "p-phenylphenol" RELATED [ChemIDplus:] synonym: "para-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "para-phenylphenol" RELATED [ChemIDplus:] xref: ChemIDplus:92-69-3 "CAS Registry Number" xref: KEGG COMPOUND:92-69-3 "CAS Registry Number" xref: KEGG COMPOUND:C14224 "KEGG COMPOUND" xref: NIST Chemistry WebBook:92-69-3 "CAS Registry Number" is_a: CHEBI:24681 ! hydroxybiphenyls [Term] id: CHEBI:34435 name: toluene-4-sulfonamide alt_id: CHEBI:116688 def: "A sulfonamide that has formula C7H9NO2S." [] synonym: "4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Toluenesulfonamide" RELATED [KEGG COMPOUND:] synonym: "C7H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)/f/h8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LMYRWZFENFIFIT-FSHFIPFOCQ" RELATED InChIKey [ChEBI:] synonym: "p-Toluenesulfonamide" RELATED [ChemIDplus:] synonym: "p-Tolylsulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "p-Tosylamide" RELATED [ChemIDplus:] synonym: "Tosylamide" RELATED [ChemIDplus:] xref: Beilstein:472689 "Beilstein Registry Number" xref: ChemIDplus:70-55-3 "CAS Registry Number" xref: KEGG COMPOUND:70-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C14412 "KEGG COMPOUND" xref: NIST Chemistry WebBook:70-55-3 "CAS Registry Number" is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:34440 name: 4-nonylphenol alt_id: CHEBI:352564 def: "A phenol that has formula C15H24O." [] synonym: "4-n-Nonylphenol" RELATED [KEGG COMPOUND:] synonym: "4-nonylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IGFHQQFPSIBGKE-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "p-n-Nonylphenol" RELATED [ChemIDplus:] synonym: "p-Nonylphenol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:104-40-5 "CAS Registry Number" xref: KEGG COMPOUND:104-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C14550 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:34444 name: 4-tert-butylphenol alt_id: CHEBI:117047 def: "Phenol para-substituted with a tert-butyl group." [] synonym: "4-(1,1-Dimethylethyl)phenol" RELATED [ChemIDplus:] synonym: "4-tert-Butyl-phenol" RELATED [ChEMBL:] synonym: "4-tert-Butylphenol" EXACT [KEGG COMPOUND:] synonym: "4-tert-butylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Butylphen" RELATED [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHPQWRBYOIRBIT-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "p-t-Butyl phenol" RELATED [ChemIDplus:] synonym: "p-tert-Butylphenol" RELATED [ChemIDplus:] synonym: "para-tertiary-butylphenol" RELATED [ChEBI:] synonym: "PTBP" RELATED [ChEBI:] xref: Beilstein:1817334 "Beilstein Registry Number" xref: ChemIDplus:98-54-4 "CAS Registry Number" xref: CiteXplore:8462290 "PubMed citation" xref: KEGG COMPOUND:98-54-4 "CAS Registry Number" xref: KEGG COMPOUND:C14200 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:34446 name: (Z,Z,Z)-octadeca-4,7,10-trienenitrile def: "The nitrile obtained by formal condensation of (Z,Z,Z)-octadeca-4,7,10-trienoic acid with ammonia." [] synonym: "(4Z,7Z,10Z)-octadeca-4,7,10-trienenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-octadeca-4,7,10-trienenitrile" EXACT [ChEBI:] synonym: "4Z,7Z,10Z-Octadecatrienenitrile" RELATED [KEGG COMPOUND:] synonym: "C18H29N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC\\C=C/C\\C=C/C\\C=C/CCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=IZQMXCVZGSWCLH-ORZIMQNZBC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13832 "KEGG COMPOUND" is_a: CHEBI:39269 ! fatty nitrile [Term] id: CHEBI:34447 name: 5,6,7,8-tetrahydro-2-naphthoic acid synonym: "InChI=1/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSWXAGBBPCRION-XWKXFZRBCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2CCCCc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:36786 ! 1,2,3,4-tetrahydronaphthalene [Term] id: CHEBI:34448 name: 5,6,7,8-tetrahydro-2-naphthol synonym: "InChI=1/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMKXSOXZAXIOPJ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2CCCCc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:36786 ! 1,2,3,4-tetrahydronaphthalene [Term] id: CHEBI:34454 name: 5-diazouracil is_a: CHEBI:39444 ! diazo compound relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:34467 name: 6-chloro-3,5-diaminopyrazine-3-carboxamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:34471 name: 6-hydroxyflavanone alt_id: CHEBI:428120 def: "A monohydroxyflavanone that has formula C15H12O3." [] synonym: "6-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XYHWPQUEOOBIOW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2OC(CC(=O)c2c1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:87354 "Beilstein Registry Number" xref: KEGG COMPOUND:4250-77-5 "CAS Registry Number" xref: KEGG COMPOUND:C14221 "KEGG COMPOUND" is_a: CHEBI:38748 ! monohydroxyflavanone [Term] id: CHEBI:34474 name: 6alpha-Fluoroprednisolone is_a: CHEBI:50830 ! fluorinated steroid [Term] id: CHEBI:34480 name: 7-ethoxyresorufin def: "A phenoxazine that has formula C14H11NO3." [] synonym: "7-ethoxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Ethoxyphenoxazone" RELATED [KEGG COMPOUND:] synonym: "7-Ethoxyresorufin" EXACT [KEGG COMPOUND:] synonym: "C14H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccc2N=C3C=CC(=O)C=C3Oc2c1" RELATED SMILES [ChEBI:] synonym: "Ethoxyresorufin" RELATED [ChemIDplus:] synonym: "InChI=1/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRCWUBLTFGOMDD-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Resorufin ethyl ether" RELATED [ChemIDplus:] xref: Beilstein:225973 "Beilstein Registry Number" xref: ChemIDplus:5725-91-7 "CAS Registry Number" xref: KEGG COMPOUND:C13630 "KEGG COMPOUND" is_a: CHEBI:25970 ! phenoxazine [Term] id: CHEBI:34483 name: 7-hydroxyflavanone alt_id: CHEBI:257738 def: "A monohydroxyflavanone that has formula C15H12O3." [] synonym: "2,3-dihydro-7-hydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWAJPHCXKPCPQZ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:87355 "Beilstein Registry Number" xref: ChemIDplus:6515-36-2 "CAS Registry Number" xref: KEGG COMPOUND:6515-36-2 "CAS Registry Number" xref: KEGG COMPOUND:C14290 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12140018 "LIPID MAPS instance" is_a: CHEBI:38748 ! monohydroxyflavanone [Term] id: CHEBI:34484 name: 8(R)-HETE def: "A HETE that has formula C20H32O3." [] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "8(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "8R-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@H](O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NLUNAYAEIJYXRB-SMVCWELGDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14824 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060021 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:36042 ! icosa-5,9,11,14-tetraenoic acid relationship: is_enantiomer_of CHEBI:34486 ! 8(S)-HETE [Term] id: CHEBI:34485 name: 8(R)-HPODE def: "The 8(R)-isomer of HPODE." [] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid" RELATED [UniProt:] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "8(R)-HPODE" EXACT [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJSGXNKRWWCOQ-NGAMTPPSDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14831 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01040066 "LIPID MAPS instance" is_a: CHEBI:36329 ! HPODE relationship: has_functional_parent CHEBI:17351 ! linoleic acid relationship: is_conjugate_acid_of CHEBI:58659 ! 8(R)-HPODE(1-) [Term] id: CHEBI:34486 name: 8(S)-HETE def: "A HETE that has formula C20H32O3." [] synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "8(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "8S-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NLUNAYAEIJYXRB-CHARPQQFDP" RELATED InChIKey [ChEBI:] xref: Beilstein:4688095 "Beilstein Registry Number" xref: KEGG COMPOUND:98462-03-4 "CAS Registry Number" xref: KEGG COMPOUND:C14776 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060006 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:36042 ! icosa-5,9,11,14-tetraenoic acid relationship: is_enantiomer_of CHEBI:34484 ! 8(R)-HETE [Term] id: CHEBI:34487 name: 8(S)-HPETE synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "8(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@H](C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QQUFCXFFOZDXLA-GYHALBABDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14823 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060073 "LIPID MAPS instance" is_a: CHEBI:24644 ! HPETE relationship: has_functional_parent CHEBI:36042 ! icosa-5,9,11,14-tetraenoic acid relationship: is_enantiomer_of CHEBI:15629 ! 8(R)-HPETE [Term] id: CHEBI:34488 name: (Z,Z,Z)-icosa-8,11,14-trienoylethanolamide alt_id: CHEBI:300625 def: "A N-(long-chain-acyl)ethanolamine that has formula C22H39NO2." [] synonym: "(8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-8,11,14-trienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "8,11,14-Eicosatrienoylethanolamide" RELATED [KEGG COMPOUND:] synonym: "Anandamide (20.3,n-6)" RELATED [ChemIDplus:] synonym: "C22H39NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "HGLEA" RELATED [ChemIDplus:] synonym: "Homo-gamma-linolenylethanolamide" RELATED [ChemIDplus:] synonym: "InChI=1/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=ULQWKETUACYZLI-MADTUEHODP" RELATED InChIKey [ChEBI:] synonym: "N-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide" RELATED [KEGG COMPOUND:] xref: ChemIDplus:150314-34-4 "CAS Registry Number" xref: KEGG COMPOUND:C13828 "KEGG COMPOUND" xref: LIPID MAPS:LMFA08040011 "LIPID MAPS instance" is_a: CHEBI:15897 ! N-(long-chain-acyl)ethanolamine [Term] id: CHEBI:34491 name: 8-(5-hexylfuran-2-yl)octanoic acid def: "A heterocyclic fatty acid that has formula C18H30O3." [] synonym: "(9Z,11Z)-9,12-epoxyoctadeca-9,11-dienoic acid" RELATED [ChEBI:] synonym: "8-(5-Hexyl-furan-2-yl)-octanoic acid" RELATED [KEGG COMPOUND:] synonym: "8-(5-hexylfuran-2-yl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCc1ccc(CCCCCCCC(O)=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZNVIDWMWMWUCY-LILDFLRNCG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C13798 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01150001 "LIPID MAPS instance" is_a: CHEBI:24129 ! furans is_a: CHEBI:48847 ! heterocyclic fatty acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid [Term] id: CHEBI:34495 name: 9(S)-HETE def: "A HETE that has formula C20H32O3." [] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "9S-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H31FO3/c21-18-14-10-5-3-1-2-4-7-11-15-19(22)16-12-8-6-9-13-17-20(23)24/h1-2,6-8,11-12,16,19,22H,3-5,9-10,13-15,17-18H2,(H,23,24)/b2-1-,8-6-,11-7-,16-12+/t19-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGFQOJPETSCEEB-UATWRUFFDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](C\\C=C/C\\C=C/CCCCCF)\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:107656-13-3 "CAS Registry Number" xref: KEGG COMPOUND:C14779 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060027 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:36232 ! icosa-5,7,11,14-tetraenoic acid [Term] id: CHEBI:34496 name: 9(S)-HODE def: "A HODE that has formula C18H32O3." [] synonym: "(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9S)-Hydroxyoctadecadinoiec acid" RELATED [KEGG COMPOUND:] synonym: "(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S)-HODE" EXACT [KEGG COMPOUND:] synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDSHTNEKLQQIJ-PUGXCXPXDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:73543-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C14767 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050278 "LIPID MAPS instance" is_a: CHEBI:36328 ! HODE [Term] id: CHEBI:34497 name: 9(S)-HPETE def: "A HPETE that has formula C20H32O4." [] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyeicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=LIYCOTUUWOESJK-KFHGQLOKDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14821 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060072 "LIPID MAPS instance" is_a: CHEBI:24644 ! HPETE relationship: has_functional_parent CHEBI:36232 ! icosa-5,7,11,14-tetraenoic acid [Term] id: CHEBI:34498 name: 9(S)-HPODE def: "A HPODE that has formula C18H32O4." [] synonym: "(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S)-HPOD" RELATED [KEGG COMPOUND:] synonym: "9(S)-HPODE" EXACT [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGUNZIWGNMQSBM-VNKZIOKTDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:29774-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C14827 "KEGG COMPOUND" xref: LIPID MAPS:LMFA02000012 "LIPID MAPS instance" is_a: CHEBI:36329 ! HPODE relationship: has_functional_parent CHEBI:44526 ! (10E,12Z)-octadeca-10,12-dienoic acid [Term] id: CHEBI:34502 name: 9,10-dihydroergocornine methanesulfonate is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_functional_parent CHEBI:4820 ! ergocornine [Term] id: CHEBI:345040 name: 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine alt_id: CHEBI:46026 relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:34505 name: 8-epi-prostaglandin F2alpha synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8-epi-PGF2alpha" RELATED [ChemIDplus:] synonym: "8-Epi-prostaglandin F2alpha" EXACT [ChemIDplus:] synonym: "8-Epiprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "8-Isoprostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "8-Isoprostane" RELATED [KEGG COMPOUND:] synonym: "9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-HEBVJMDSDJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27415-26-5 "CAS Registry Number" xref: KEGG COMPOUND:C13809 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03110001 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15553 ! prostaglandin F2alpha [Term] id: CHEBI:34507 name: 9-anthroic acid def: "An anthroic acid that has formula C15H10O2." [] synonym: "9-anthracenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "9-Anthroic acid" EXACT [KEGG COMPOUND:] synonym: "9-carboxyanthracene" RELATED [ChemIDplus:] synonym: "A9C" RELATED [KEGG COMPOUND:] synonym: "ANCA" RELATED [ChemIDplus:] synonym: "anthracene-10-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Anthracene-9-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "anthracene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGWFJBFNAQHLEF-WYUMXYHSCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1875336 "Beilstein Registry Number" xref: ChemIDplus:723-62-6 "CAS Registry Number" xref: Gmelin:876899 "Gmelin Registry Number" xref: KEGG COMPOUND:723-62-6 "CAS Registry Number" xref: KEGG COMPOUND:C13699 "KEGG COMPOUND" xref: NIST Chemistry WebBook:723-62-6 "CAS Registry Number" is_a: CHEBI:38993 ! anthroic acid [Term] id: CHEBI:34520 name: acephate def: "A mixed diacylamine that has formula C4H10NO3PS." [] synonym: "Acephate" EXACT [KEGG COMPOUND:] synonym: "Acetamidophos" RELATED [ChemIDplus:] synonym: "Acetylphosphoramidothioic acid O,S-dimethyl ester" RELATED [ChemIDplus:] synonym: "C4H10NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(NC(C)=O)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=YASYVMFAVPKPKE-JSWHHWTPCN" RELATED InChIKey [ChEBI:] synonym: "N-(Methoxy(methylthio)phosphinoyl)acetamide" RELATED [ChemIDplus:] synonym: "O,S-dimethyl acetylamidothiophosphate" RELATED [IUPAC:] synonym: "O,S-dimethyl acetylphosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,S-Dimethylacetylphosphoroamidothioate" RELATED [KEGG COMPOUND:] xref: Beilstein:1936365 "Beilstein Registry Number" xref: ChemIDplus:30560-19-1 "CAS Registry Number" xref: KEGG COMPOUND:30560-19-1 "CAS Registry Number" xref: KEGG COMPOUND:C14426 "KEGG COMPOUND" xref: NIST Chemistry WebBook:30560-19-1 "CAS Registry Number" is_a: CHEBI:17102 ! phosphoramide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:37716 ! mixed diacylamine relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34528 name: adipoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxypentanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Adipyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C27H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,36,42-43,45,47H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SPNAEHGLBRRCGL-LQEHEBCCDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14143 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27540 ! hexanoyl-CoA relationship: has_functional_parent CHEBI:30832 ! adipic acid [Term] id: CHEBI:34535 name: ampicillin sodium def: "An organic sodium salt that has formula C16H18N3O4S.Na." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "ampicillin natrium" RELATED [ChemIDplus:] synonym: "Ampicillin sodium" EXACT [KEGG COMPOUND:] synonym: "Austrapen" RELATED BRAND_NAME [DrugBank:] synonym: "Binotal" RELATED BRAND_NAME [DrugBank:] synonym: "C16H18N3O4S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "D(-)-alpha-aminobenzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1/fC16H18N3O4S.Na/h18H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KLOHDWPABZXLGI-OXTKHCSTDY" RELATED InChIKey [ChEBI:] synonym: "monosodium D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ampicillin" RELATED [ChemIDplus:] synonym: "sodium D-(-)-alpha-aminobenzylpenicillin" RELATED [ChemIDplus:] xref: Beilstein:5403793 "Beilstein Registry Number" xref: ChemIDplus:69-52-3 "CAS Registry Number" xref: DrugBank:DB00415 "DrugBank" xref: KEGG COMPOUND:C13652 "KEGG COMPOUND" xref: KEGG DRUG:D02119 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:50658 ! ampicillin(1-) [Term] id: CHEBI:34546 name: azithromycin dihydrate def: "A hydrate that has formula C38H76N2O14." [] synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aciphar" RELATED BRAND_NAME [ChEBI:] synonym: "Acitrocin" RELATED BRAND_NAME [ChEBI:] synonym: "Azidromic" RELATED BRAND_NAME [ChEBI:] synonym: "Azimix" RELATED BRAND_NAME [ChEBI:] synonym: "Azitral" RELATED BRAND_NAME [ChEBI:] synonym: "Azitrix" RELATED BRAND_NAME [ChEBI:] synonym: "Azitrom" RELATED BRAND_NAME [ChEBI:] synonym: "Azitromax" RELATED BRAND_NAME [DrugBank:] synonym: "Azitrona Klonal" RELATED BRAND_NAME [ChEBI:] synonym: "Azitrox" RELATED BRAND_NAME [ChEBI:] synonym: "Azitroxil" RELATED BRAND_NAME [ChEBI:] synonym: "C38H72N2O12.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C38H76N2O14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H72N2O12.2H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2*1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;/m1../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRMPHJKQVUDLQE-KUJJYQHYBS" RELATED InChIKey [ChEBI:] synonym: "Misultina" RELATED BRAND_NAME [DrugBank:] synonym: "O.O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "Sumamed" RELATED BRAND_NAME [DrugBank:] synonym: "Tromix" RELATED BRAND_NAME [DrugBank:] synonym: "Vinzam" RELATED BRAND_NAME [DrugBank:] synonym: "Zitromax" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:117772-70-0 "CAS Registry Number" xref: DrugBank:DB00207 "DrugBank" xref: KEGG DRUG:D02134 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:2955 ! azithromycin [Term] id: CHEBI:34556 name: bendiocarb alt_id: CHEBI:543169 def: "A carbamate ester that has formula C11H13NO4." [] synonym: "2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole" RELATED [ChEBI:] synonym: "2,3-Isopropylidenedioxyphenyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "Bendiocarb" EXACT [KEGG COMPOUND:] synonym: "C11H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2OC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEGGRYVFLWGFHI-XWKXFZRBCY" RELATED InChIKey [ChEBI:] xref: Beilstein:1315404 "Beilstein Registry Number" xref: ChemIDplus:22781-23-3 "CAS Registry Number" xref: KEGG COMPOUND:22781-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C14433 "KEGG COMPOUND" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34559 name: benzarone is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:34565 name: benzo[b]fluoranthene def: "An ortho- and peri-fused polycyclic arene that has formula C20H12." [] synonym: "2,3-Benzfluoranthene" RELATED [ChemIDplus:] synonym: "2,3-Benzofluoranthene" RELATED [ChemIDplus:] synonym: "3,4-Benzfluoranthene" RELATED [KEGG COMPOUND:] synonym: "B(b)F" RELATED [ChemIDplus:] synonym: "Benzo[b]fluoranthene" EXACT [KEGG COMPOUND:] synonym: "benzo[e]acephenanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "BF" RELATED [ChEBI:] synonym: "c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13" RELATED SMILES [ChEBI:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FTOVXSOBNPWTSH-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1872553 "Beilstein Registry Number" xref: ChemIDplus:205-99-2 "CAS Registry Number" xref: KEGG COMPOUND:205-99-2 "CAS Registry Number" xref: KEGG COMPOUND:C14320 "KEGG COMPOUND" xref: NIST Chemistry WebBook:205-99-2 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:34567 name: benzo[e]pyrene def: "An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC." [] synonym: "1,2-Benzopyrene" RELATED [ChemIDplus:] synonym: "1,2-Benzpyrene" RELATED [KEGG COMPOUND:] synonym: "4,5-Benzopyrene" RELATED [ChemIDplus:] synonym: "4,5-Benzpyrene" RELATED [ChemIDplus:] synonym: "9,10-Benzpyrene" RELATED [ChemIDplus:] synonym: "B(e)P" RELATED [ChemIDplus:] synonym: "Benzo(e)pyrene" RELATED [ChemIDplus:] synonym: "Benzo(l)pyrene" RELATED [ChemIDplus:] synonym: "benzo[e]pyrene" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzo[e]pyrene" EXACT [KEGG COMPOUND:] synonym: "c1ccc2c(c1)c1cccc3ccc4cccc2c4c13" RELATED SMILES [ChEBI:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXVHTIQJNYSSKO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:1911334 "Beilstein Registry Number" xref: CiteXplore:7561049 "PubMed citation" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:34572 name: allethrin def: "A cyclopropane that has formula C19H26O3." [] synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate" RELATED [ChemIDplus:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "3-allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "Allethrin" EXACT [KEGG COMPOUND:] synonym: "Bioallethrin" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:2294836 "Beilstein Registry Number" xref: ChemIDplus:584-79-2 "CAS Registry Number" xref: KEGG COMPOUND:584-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C14337 "KEGG COMPOUND" xref: NIST Chemistry WebBook:584-79-2 "CAS Registry Number" is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:34582 name: bleomycin sulfate is_a: CHEBI:22907 ! bleomycin is_a: CHEBI:38019 ! peptide sulfate salt [Term] id: CHEBI:34584 name: boldenone alt_id: CHEBI:188002 alt_id: CHEBI:364449 alt_id: CHEBI:451595 synonym: "(17beta)-17-hydroxyandrosta-1,4-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dehydrotestosterone" RELATED [ChemIDplus:] synonym: "1,2-Didehydrotestosterone" RELATED [ChemIDplus:] synonym: "1,4-Androstadien-17beta-ol-3-one" RELATED [ChemIDplus:] synonym: "17beta-Boldenone" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "boldenona" RELATED INN [ChEBI:] synonym: "Boldenone" EXACT [KEGG COMPOUND:] synonym: "boldenone" RELATED INN [ChEBI:] synonym: "boldenonum" RELATED INN [ChEBI:] synonym: "InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSIHSRDYCUFFLA-DYKIIFRCBM" RELATED InChIKey [ChEBI:] xref: Beilstein:2625467 "Beilstein Registry Number" xref: ChemIDplus:846-48-0 "CAS Registry Number" xref: KEGG COMPOUND:C14502 "KEGG COMPOUND" xref: KEGG DRUG:D07536 "KEGG DRUG" xref: LIPID MAPS:LMST02020018 "LIPID MAPS instance" xref: Patent:US2837464 "Patent" xref: Patent:US2875196 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50786 ! anabolic androgenic steroid [Term] id: CHEBI:34590 name: bromobutide def: "A monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon." [] synonym: "2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide" RELATED [KEGG COMPOUND:] synonym: "2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl)butyramide" RELATED [ChemIDplus:] synonym: "Bromobutide" EXACT [KEGG COMPOUND:] synonym: "C15H22BrNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=WZDDLAZXUYIVMU-HCKMINDGCH" RELATED InChIKey [ChEBI:] synonym: "S 47 (pesticide)" RELATED [ChemIDplus:] synonym: "S-4347" RELATED [ChemIDplus:] synonym: "Sumiherb" RELATED [KEGG COMPOUND:] xref: Beilstein:6861914 "Beilstein Registry Number" xref: ChemIDplus:74712-19-9 "CAS Registry Number" xref: KEGG COMPOUND:74712-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C14568 "KEGG COMPOUND" xref: NIST Chemistry WebBook:74712-19-9 "CAS Registry Number" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37141 ! organobromine compound relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:34591 name: bromodichloromethane alt_id: CHEBI:363138 def: "A halomethane that has formula CHBrCl2." [] synonym: "[H]C(Cl)(Cl)Br" RELATED SMILES [ChEBI:] synonym: "bromo(dichloro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromodichloromethane" EXACT [KEGG COMPOUND:] synonym: "CHBrCl2" RELATED [IUPAC:] synonym: "CHBrCl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dichlorobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "dichloromonobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CHBrCl2/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMWLUWPQPKEARP-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "monobromodichloromethane" RELATED [ChemIDplus:] xref: ChemIDplus:1697005 "Beilstein Registry Number" xref: ChemIDplus:75-27-4 "CAS Registry Number" xref: Gmelin:25941 "Gmelin Registry Number" xref: KEGG COMPOUND:75-27-4 "CAS Registry Number" xref: KEGG COMPOUND:C14708 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-27-4 "CAS Registry Number" is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:34596 name: (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al def: "A 12'-apo-carotenal that has formula C25H34O3." [] synonym: "(2E,4E,6E,8E,10E,12R)-13-[(1R,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(/C)C=O" RELATED SMILES [ChEBI:] synonym: "C25-Allenic-apo-aldehyde" RELATED [KEGG COMPOUND:] synonym: "C25H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFDUGTOOXGORRX-ZROAIIAPBQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14044 "KEGG COMPOUND" is_a: CHEBI:51972 ! 12'-apo-carotenal [Term] id: CHEBI:34597 name: (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al def: "A 12'-apo-carotenal that has formula C25H34O3." [] synonym: "(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAXVJDRXJFKYQP-LKODNMENBJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14045 "KEGG COMPOUND" is_a: CHEBI:51972 ! 12'-apo-carotenal [Term] id: CHEBI:34606 name: caldarchaeol is_a: CHEBI:37812 ! dialkylglycerol [Term] id: CHEBI:34607 name: bornane-2,3-dione alt_id: CHEBI:190238 def: "A bornane monoterpenoid that has formula C10H14O2." [] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bornanedione" RELATED [NIST Chemistry WebBook:] synonym: "bornane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "camphoquinone" RELATED [NIST Chemistry WebBook:] synonym: "camphor quinone" RELATED [ChemIDplus:] synonym: "camphoroquinone" RELATED [ChemIDplus:] synonym: "Camphorquinone" RELATED [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VNQXSTWCDUXYEZ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:1909463 "Beilstein Registry Number" xref: ChemIDplus:10373-78-1 "CAS Registry Number" xref: Gmelin:482102 "Gmelin Registry Number" xref: KEGG COMPOUND:465-29-2 "CAS Registry Number" xref: KEGG COMPOUND:C14515 "KEGG COMPOUND" xref: NIST Chemistry WebBook:465-29-2 "CAS Registry Number" is_a: CHEBI:22912 ! bornane monoterpenoid [Term] id: CHEBI:34609 name: carbenicillin disodium def: "An organic sodium salt that has formula C17H16N2O6S.2Na." [] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "alpha-carboxybenzylpenicillin disodium salt" RELATED [ChemIDplus:] synonym: "alpha-carboxybenzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "C17H16N2Na2O6S" RELATED FORMULA [ChEBI:] synonym: "C17H16N2O6S.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbecin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Carbenicillin disodium" EXACT [KEGG COMPOUND:] synonym: "carbenicillin disodium salt" RELATED [ChemIDplus:] synonym: "Carbenicillin sodium" RELATED [KEGG COMPOUND:] synonym: "disodium (2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "disodium 6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium alpha-carboxybenzylpenicillin" RELATED [ChemIDplus:] synonym: "disodium carbenicillin" RELATED [ChemIDplus:] synonym: "Geopen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Hyoper" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1/fC17H16N2O6S.2Na/h18H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=RTYJTGSCYUUYAL-AFXBLZDRDY" RELATED InChIKey [ChEBI:] synonym: "Microcillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)-hept-6-yl)-2-phenylmalonamic acid disodium salt" RELATED [ChemIDplus:] synonym: "Pyocianil" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pyopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium carbenicillin" RELATED [ChemIDplus:] xref: Beilstein:5401480 "Beilstein Registry Number" xref: ChemIDplus:4800-94-6 "CAS Registry Number" xref: KEGG COMPOUND:4800-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C13967 "KEGG COMPOUND" xref: KEGG DRUG:D02190 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51897 ! carbenicillin(2-) [Term] id: CHEBI:34611 name: carbofuran alt_id: CHEBI:165000 def: "A 1-benzofuran that has formula C12H15NO3." [] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate" RELATED [ChemIDplus:] synonym: "C12H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbofuran" EXACT [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "Furadan" RELATED [ChemIDplus:] synonym: "InChI=1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUEPRVBVGDRKAG-NDKGDYFDCO" RELATED InChIKey [ChEBI:] xref: Beilstein:1428746 "Beilstein Registry Number" xref: Beilstein:8312603 "Beilstein Registry Number" xref: ChemIDplus:1563-66-2 "CAS Registry Number" xref: KEGG COMPOUND:1563-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C14291 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1563-66-2 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34612 name: carfecillin sodium def: "An organic sodium salt that has formula C23H21N2NaO6S." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C23H21N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "C23H21N2O6S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbenicillin phenyl sodium" RELATED [KEGG COMPOUND:] synonym: "carfecilina sodica" RELATED [ChemIDplus:] synonym: "Carfecillin sodium" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1/fC23H21N2O6S.Na/h24H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JXSBZDNBNJTHBJ-LFYFMXSSDX" RELATED InChIKey [ChEBI:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5403883 "Beilstein Registry Number" xref: ChemIDplus:21649-57-0 "CAS Registry Number" xref: KEGG COMPOUND:21649-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C13976 "KEGG COMPOUND" xref: KEGG DRUG:D02199 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51906 ! carfecillin(1-) [Term] id: CHEBI:34613 name: cefaloglycin alt_id: CHEBI:164514 def: "A cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group." [] synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-acetoxymethyl-7beta-[(2R)-2-amino-2-phenylacetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "7-(D-2-Amino-2-phenylacetamido)-3-acetoxymethyl-delta(sup3)-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H19N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefaloglicina" RELATED INN [ChemIDplus:] synonym: "Cefaloglycine" RELATED INN [ChemIDplus:] synonym: "Cefaloglycinum" RELATED INN [ChemIDplus:] synonym: "CEG" RELATED [KEGG DRUG:] synonym: "Cephaloglycine" RELATED [ChemIDplus:] synonym: "Cephaoglycin acid" RELATED [ChemIDplus:] synonym: "D-(-)-Cephaloglycin" RELATED [ChemIDplus:] synonym: "D-Cephaloglycine" RELATED [ChemIDplus:] synonym: "InChI=1/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1/f/h20,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUBBGQLTSCSAON-UTNIVKLSDO" RELATED InChIKey [ChEBI:] xref: Beilstein:5405868 "Beilstein Registry Number" xref: ChEMBL:6631918 "PubMed citation" xref: ChemIDplus:3577-01-3 "CAS Registry Number" xref: CiteXplore:2083978 "PubMed citation" xref: DrugBank:DB00689 "DrugBank" xref: KEGG COMPOUND:3577-01-3 "CAS Registry Number" xref: KEGG COMPOUND:C13440 "KEGG COMPOUND" xref: KEGG DRUG:D01949 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:34616 name: cefoselis sulfate is_a: CHEBI:38017 ! azaheterocycle sulfate salt relationship: has_functional_parent CHEBI:3496 ! cefoselis [Term] id: CHEBI:34617 name: cefotetan disodium def: "The disodium salt of cefotetan." [] synonym: "[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H15N7Na2O8S4" RELATED FORMULA [ChEBI:] synonym: "Cefotetan disodium" EXACT [KEGG COMPOUND:] synonym: "Cefotetan sodium" RELATED [KEGG COMPOUND:] synonym: "disodium (6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1/fC17H15N7O8S4.2Na/h19H,18H2;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQQALMSFFARWPK-FOLYBFGQDA" RELATED InChIKey [ChEBI:] xref: Beilstein:5716628 "Beilstein Registry Number" xref: ChemIDplus:74356-00-6 "CAS Registry Number" xref: KEGG DRUG:D02228 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59358 ! cefotetan(2-) relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:34618 name: ceftibuten dihydrate def: "The dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections." [] synonym: "(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-5-oxopent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate" RELATED [DrugBank:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water(1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18N4O8S2" RELATED FORMULA [ChEBI:] synonym: "ceftibuten" RELATED [KEGG DRUG:] synonym: "ceftibuten dihydrate" EXACT [KEGG DRUG:] synonym: "ceftibuten.2H2O" RELATED [ChEBI:] synonym: "InChI=1/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1/f/h18,20,24H,16H2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=SSWTVBYDDFPFAF-IBGKZCMODP" RELATED InChIKey [ChEBI:] synonym: "O.O.[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] xref: DrugBank:DB01415 "DrugBank" xref: KEGG DRUG:118081-34-8 "CAS Registry Number" xref: KEGG DRUG:D02121 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:3510 ! ceftibuten relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:34620 name: quinomethionate def: "A quinoxaline acaricide that has formula C10H6N2OS2." [] synonym: "6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate" RELATED [NIST Chemistry WebBook:] synonym: "6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate" RELATED [KEGG COMPOUND:] synonym: "6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N2OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2nc3sc(=O)sc3nc2c1" RELATED SMILES [ChEBI:] synonym: "Chinomethionat" RELATED [KEGG COMPOUND:] synonym: "chinomethionate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FBQQHUGEACOBDN-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "oxythioquinox" RELATED [ChemIDplus:] synonym: "Quinomethionate" EXACT [KEGG COMPOUND:] synonym: "S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate" RELATED [ChemIDplus:] xref: Beilstein:526833 "Beilstein Registry Number" xref: ChemIDplus:2439-01-2 "CAS Registry Number" xref: KEGG COMPOUND:2439-01-2 "CAS Registry Number" xref: KEGG COMPOUND:C14514 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2439-01-2 "CAS Registry Number" is_a: CHEBI:38819 ! quinoxaline fungicide is_a: CHEBI:38820 ! quinoxaline acaricide is_a: CHEBI:38919 ! dithioloquinoxaline [Term] id: CHEBI:34623 name: chlordane alt_id: CHEBI:428162 def: "A cyclodiene organochlorine insecticide that has formula C10H6Cl8." [] synonym: "1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane" RELATED [KEGG COMPOUND:] synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindan" RELATED [ChemIDplus:] synonym: "1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindene" RELATED [ChemIDplus:] synonym: "1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "C10H6Cl8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlordane" EXACT [KEGG COMPOUND:] synonym: "Chlorindan" RELATED [ChemIDplus:] synonym: "ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWJNBZANLAXMG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:1915474 "Beilstein Registry Number" xref: ChemIDplus:57-74-9 "CAS Registry Number" xref: KEGG COMPOUND:57-74-9 "CAS Registry Number" xref: KEGG COMPOUND:C14176 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57-74-9 "CAS Registry Number" is_a: CHEBI:23457 ! cyclodiene organochlorine insecticide relationship: has_parent_hydride CHEBI:37910 ! indene relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist [Term] id: CHEBI:34629 name: chlordimeform def: "A formamidine acaricide that has formula C10H13ClN2." [] synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlordimeform" EXACT [KEGG COMPOUND:] synonym: "Chlorphenamidine" RELATED [KEGG COMPOUND:] synonym: "CN(C)\\C=N\\c1ccc(Cl)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=STUSTWKEFDQFFZ-KPKJPENVBI" RELATED InChIKey [ChEBI:] synonym: "N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine" RELATED [KEGG COMPOUND:] synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylimidoformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide" RELATED [ChemIDplus:] synonym: "N'-(4-chloro-o-tolyl)-N,N-dimethylformamidine" RELATED [NIST Chemistry WebBook:] synonym: "N(2)-(4-chloro-o-tolyl)-N(1),N(1)-dimethylformamidine" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:2088124 "Beilstein Registry Number" xref: ChemIDplus:6164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:6164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C14746 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6164-98-3 "CAS Registry Number" is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:38488 ! formamidine insecticide is_a: CHEBI:38489 ! formamidine acaricide relationship: has_role CHEBI:22583 ! antifeedant [Term] id: CHEBI:34631 name: chlorpyrifos alt_id: CHEBI:543151 alt_id: CHEBI:567686 def: "An organochlorine acaricide that has formula C9H11Cl3NO3PS." [] synonym: "C9H11Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "Chlorpyrifos" EXACT [KEGG COMPOUND:] synonym: "Chlorpyrifos-ethyl" RELATED [ChemIDplus:] synonym: "Chlorpyriphos" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SBPBAQFWLVIOKP-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "m-Chlorpyrifos" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC:] synonym: "o,o-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus:] synonym: "Trichlorpyrphos" RELATED [ChemIDplus:] xref: Beilstein:1545756 "Beilstein Registry Number" xref: ChemIDplus:2921-88-2 "CAS Registry Number" xref: KEGG COMPOUND:2921-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C14322 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2921-88-2 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34632 name: chlorpyrifos-methyl def: "An organochlorine acaricide that has formula C7H7Cl3NO3PS." [] synonym: "C7H7Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chloropyriphos-methyl" RELATED [KEGG COMPOUND:] synonym: "Chlorpyrifos O,O-dimethyl analog" RELATED [ChemIDplus:] synonym: "Chlorpyrifos-methyl" EXACT [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRBKVYFZANMGRE-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Methyl chlorpyrifos" RELATED [ChemIDplus:] synonym: "Methyl chlorpyriphos" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC:] synonym: "o,o-Dimethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester" RELATED [ChemIDplus:] synonym: "Trichlormethylfos" RELATED [ChemIDplus:] xref: Beilstein:1541078 "Beilstein Registry Number" xref: ChemIDplus:5598-13-0 "CAS Registry Number" xref: KEGG COMPOUND:5598-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C14520 "KEGG COMPOUND" xref: NIST Chemistry WebBook:5598-13-0 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34633 name: cholesta-5,7-dien-3beta-ol benzoate def: "A benzoate ester that has formula C34H48O2." [] synonym: "3beta-benzoyloxycholesta-5,7-diene" RELATED [ChemIDplus:] synonym: "7-Dehydrocholesterol benzoate" RELATED [KEGG COMPOUND:] synonym: "7-dehydrocholesteryl benzoate" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c1ccccc1)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C34H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholesta-5,7-dien-3beta-ol benzoate" EXACT [KEGG COMPOUND:] synonym: "cholesta-5,7-dien-3beta-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(5,7)-cholesteryl benzoate" RELATED [ChemIDplus:] synonym: "InChI=1/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHOQNBAZWVTKFK-BVBBTSNEBR" RELATED InChIKey [ChEBI:] xref: Beilstein:3227137 "Beilstein Registry Number" xref: ChemIDplus:1182-06-5 "CAS Registry Number" xref: KEGG COMPOUND:1182-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C14673 "KEGG COMPOUND" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:17759 ! cholesta-5,7-dien-3beta-ol [Term] id: CHEBI:34635 name: cholinephosphorylmannosylneogalabiaosylceramide is_a: CHEBI:26057 ! phosphoglycosphingolipid [Term] id: CHEBI:34636 name: cholinephosphorylneogalatriaosylceramide is_a: CHEBI:26057 ! phosphoglycosphingolipid [Term] id: CHEBI:34638 name: chromomycin A3 def: "A chromomycin that has formula C57H82O26." [] synonym: "(1S)-1-C-[(2S,3S)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "3(B)-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-7-methylolivomycin D" RELATED [ChemIDplus:] synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "Aburamycin B" RELATED [KEGG COMPOUND:] synonym: "C57H82O26" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chromomycin A3" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYVSOIYQKUDENJ-WKSBCEQHBT" RELATED InChIKey [ChEBI:] synonym: "Toyomycin" RELATED [KEGG COMPOUND:] xref: Beilstein:6630334 "Beilstein Registry Number" xref: ChemIDplus:7059-24-7 "CAS Registry Number" xref: KEGG COMPOUND:7059-24-7 "CAS Registry Number" xref: KEGG COMPOUND:C13569 "KEGG COMPOUND" xref: KEGG DRUG:D02062 "KEGG DRUG" is_a: CHEBI:51233 ! chromomycin [Term] id: CHEBI:34642 name: clavulone I def: "A clavulone that has formula C25H34O7." [] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\\[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "Clavulone I" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXSYLWTUKSQQCP-NTJQXXRSBS" RELATED InChIKey [ChEBI:] synonym: "methyl (4R,5Z,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3658161 "Beilstein Registry Number" xref: KEGG COMPOUND:C13810 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120001 "LIPID MAPS instance" is_a: CHEBI:36092 ! clavulone [Term] id: CHEBI:34643 name: clavulone II def: "A clavulone that has formula C25H34O7." [] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "Clavulone II" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXSYLWTUKSQQCP-VZCZYXORBV" RELATED InChIKey [ChEBI:] synonym: "methyl (4R,5E,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3658162 "Beilstein Registry Number" xref: ChemIDplus:85700-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C13812 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120002 "LIPID MAPS instance" is_a: CHEBI:36092 ! clavulone relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:34644 name: clavulone III def: "A clavulone that has formula C25H34O7." [] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C\\[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "Clavulone III" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXSYLWTUKSQQCP-XJHMFZNOBI" RELATED InChIKey [ChEBI:] synonym: "methyl (4R,5E,7Z,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C13813 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120003 "LIPID MAPS instance" is_a: CHEBI:36092 ! clavulone [Term] id: CHEBI:34645 name: clavulone IV def: "A clavulone that has formula C25H34O7." [] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C/[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "Clavulone IV" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QXSYLWTUKSQQCP-FKVRNRQVBI" RELATED InChIKey [ChEBI:] synonym: "methyl (4R,5Z,7Z,14Z)-4,12-diacetoxy-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C13814 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120004 "LIPID MAPS instance" is_a: CHEBI:36092 ! clavulone [Term] id: CHEBI:34648 name: clofibric acid alt_id: CHEBI:129390 synonym: "2-(4-chlorophenoxy)-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-Chlorophenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-(p-Chlorophenoxy)isobutyric acid" RELATED [ChemIDplus:] synonym: "4-CPIB" RELATED [NIST Chemistry WebBook:] synonym: "Acide (p-chlorophenoxy)-2 methyl-2 propionique" RELATED [ChemIDplus:] synonym: "acide clofibrique" RELATED INN [ChemIDplus:] synonym: "acido clofibrico" RELATED INN [ChemIDplus:] synonym: "acidum clofibricum" RELATED INN [ChemIDplus:] synonym: "alpha-(4-chlorophenoxy)-alpha-methylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(p-chlorophenoxy)isobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "C10H11ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(Oc1ccc(Cl)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Chlorfibrinic acid" RELATED [ChemIDplus:] synonym: "Chlorofibrinic acid" RELATED [ChemIDplus:] synonym: "Chlorophibrinic acid" RELATED [ChemIDplus:] synonym: "Clofibrate free acid" RELATED [ChemIDplus:] synonym: "Clofibric acid" EXACT [KEGG COMPOUND:] synonym: "clofibric acid" RELATED INN [ChemIDplus:] synonym: "Clofibrinsaeure" RELATED [ChemIDplus:] synonym: "CPIB" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXCGAZHTZHNUAI-XWKXFZRBCH" RELATED InChIKey [ChEBI:] synonym: "PCIB" RELATED [NIST Chemistry WebBook:] synonym: "PCPIB" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1874067 "Beilstein Registry Number" xref: ChemIDplus:882-09-7 "CAS Registry Number" xref: KEGG COMPOUND:882-09-7 "CAS Registry Number" xref: KEGG COMPOUND:C13700 "KEGG COMPOUND" xref: NIST Chemistry WebBook:882-09-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:16135 ! isobutyric acid relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:34650 name: colistimethate sodium alt_id: CHEBI:597110 def: "A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic derivative, it is used in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii." [] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C57H102N16Na5O28S5R" RELATED FORMULA [ChEBI:] synonym: "colistimethate" RELATED [DrugBank:] synonym: "colistimethate sodium" RELATED INN [ChemIDplus:] synonym: "Colistimethate sodium" EXACT [KEGG COMPOUND:] synonym: "Colistin methanesulfonate" RELATED [ChEMBL:] synonym: "Colistin sodium methanesulfonate" RELATED [KEGG COMPOUND:] synonym: "colistin sulfomethate" RELATED [ChemIDplus:] synonym: "colistin sulfomethate sodium" RELATED [ChemIDplus:] synonym: "pentasodium colistinmethanesulfonate" RELATED [ChemIDplus:] synonym: "sodium colistimethate" RELATED [ChemIDplus:] synonym: "sodium colistin methanesulfonate" RELATED [ChemIDplus:] synonym: "sodium colistinemethanesulfonate" RELATED [ChemIDplus:] xref: ChemIDplus:8068-28-8 "CAS Registry Number" xref: CiteXplore:16931410 "PubMed citation" xref: CiteXplore:18625681 "PubMed citation" xref: DrugBank:DB01111 "DrugBank" xref: KEGG COMPOUND:8068-28-8 "CAS Registry Number" xref: KEGG COMPOUND:C13553 "KEGG COMPOUND" xref: KEGG DRUG:D02049 "KEGG DRUG" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:59062 ! polymyxin relationship: has_functional_parent CHEBI:37943 ! colistin relationship: has_part CHEBI:59661 ! colistimethate(5-) relationship: has_part CHEBI:59663 ! colistin A sodium methanesulfonate relationship: has_part CHEBI:59664 ! colistin B sodium methanesulfonate relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:34651 name: colistin sulfate alt_id: CHEBI:597109 def: "R = H and Me; the sulfuric acid salt of colistin. It is used for the oral or topical treatment of severe Gram-negative infections, partiularly those due to Pseudomonas aeruginosa." [] synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C104H204N32O46S5R2" RELATED FORMULA [ChEBI:] synonym: "Colistin sulfat" RELATED [ChemIDplus:] synonym: "Colistin sulfate" EXACT [KEGG COMPOUND:] synonym: "Colistin sulfate" EXACT [ChEMBL:] synonym: "colistin sulfates" RELATED [ChEBI:] synonym: "polymyxin E sulfate" RELATED [ChemIDplus:] xref: ChEMBL:17576842 "PubMed citation" xref: ChemIDplus:1264-72-8 "CAS Registry Number" xref: CiteXplore:16931410 "PubMed citation" xref: DrugBank:DB00803 "DrugBank" xref: KEGG COMPOUND:1264-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C13768 "KEGG COMPOUND" xref: KEGG DRUG:D02138 "KEGG DRUG" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:38019 ! peptide sulfate salt is_a: CHEBI:59062 ! polymyxin relationship: has_part CHEBI:59674 ! colistin A sulfate relationship: has_part CHEBI:59675 ! colistin B sulfate [Term] id: CHEBI:34653 name: Congo Red alt_id: CHEBI:255755 def: "An indicator dye that is blue-violet at pH 3.0 and red at pH 5.0." [] synonym: "[Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C32H22N6Na2O6S2" RELATED FORMULA [ChEBI:] synonym: "C32H22N6O6S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Congo red" EXACT [KEGG COMPOUND:] synonym: "Direct red 28" RELATED [KEGG COMPOUND:] synonym: "disodium 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-aminonaphthalene-1-sulphonate)" RELATED [ChemIDplus:] synonym: "disodium 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/fC32H22N6O6S2.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFVPQOLBLOTPF-ZNONBLGXCC" RELATED InChIKey [ChEBI:] synonym: "Kongorot" RELATED [ChemIDplus:] synonym: "Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate" RELATED [KEGG COMPOUND:] xref: Beilstein:3894858 "Beilstein Registry Number" xref: Beilstein:741468 "Beilstein Registry Number" xref: ChemIDplus:573-58-0 "CAS Registry Number" xref: Gmelin:135213 "Gmelin Registry Number" xref: KEGG COMPOUND:573-58-0 "CAS Registry Number" xref: KEGG COMPOUND:C14078 "KEGG COMPOUND" is_a: CHEBI:37533 ! azo compound relationship: has_functional_parent CHEBI:38217 ! 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) relationship: has_part CHEBI:38216 ! 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) [Term] id: CHEBI:34655 name: cortancyl def: "A steroid ester that has formula C23H28O6." [] synonym: "1,4-Pregnadien-17alpha,21-diol-3,11,20-trione-21-acetate" RELATED [ChemIDplus:] synonym: "17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "C23H28O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cortancyl" EXACT [KEGG COMPOUND:] synonym: "delta'-Dehydrocortisone acetate" RELATED [ChemIDplus:] synonym: "delta1-Cortisone-21-acetate" RELATED [ChemIDplus:] synonym: "InChI=1/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOVRKLZUVNCBIP-RFZYENFJBM" RELATED InChIKey [ChEBI:] synonym: "Prednisone 21-acetate" RELATED [KEGG COMPOUND:] xref: Beilstein:2342061 "Beilstein Registry Number" xref: ChemIDplus:125-10-0 "CAS Registry Number" xref: DrugBank:DB00635 "DrugBank" xref: KEGG COMPOUND:C14668 "KEGG COMPOUND" is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:8382 ! prednisone [Term] id: CHEBI:34656 name: cumene def: "An alkylbenzene that has formula C9H12." [] synonym: "(1-Methylethyl)benzene" RELATED [ChemIDplus:] synonym: "(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phenylpropane" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Cumene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RWGFKTVRMDUZSP-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Isopropylbenzene" RELATED [KEGG COMPOUND:] xref: Beilstein:1236613 "Beilstein Registry Number" xref: ChemIDplus:98-82-8 "CAS Registry Number" xref: KEGG COMPOUND:98-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C14396 "KEGG COMPOUND" is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:34659 name: sodium cyanotriphenylborate def: "A tetraorganoborate salt that has formula C19H15BN.Na." [] synonym: "[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C19H15BN.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cesignost" RELATED [ChemIDplus:] synonym: "Cyanotriphenylborate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QNLQNWKYDWFECJ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "sodium (cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (cyano-C)triphenylborate(1-)" RELATED [ChemIDplus:] synonym: "sodium (cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:] synonym: "sodium cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium cyanotriphenylborate(1-)" RELATED [ChemIDplus:] xref: Beilstein:3794683 "Beilstein Registry Number" xref: ChemIDplus:14568-16-2 "CAS Registry Number" xref: Gmelin:245189 "Gmelin Registry Number" xref: KEGG COMPOUND:14568-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C13721 "KEGG COMPOUND" is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:50935 ! tetraorganoborate salt relationship: has_part CHEBI:38895 ! cyanotriphenylborate(1-) [Term] id: CHEBI:34660 name: cyclopropylamine synonym: "InChI=1/C3H7N/c4-3-1-2-3/h3H,1-2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HTJDQJBWANPRPF-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "NC1CC1" RELATED SMILES [ChEBI:] is_a: CHEBI:17062 ! primary aliphatic amine [Term] id: CHEBI:34663 name: 4,4'-dinitrostilbene-2,2'-disulfonic acid def: "An arenesulfonic acid that has formula C14H10N2O10S2." [] synonym: "2,2'-(1,2-ethenediyl)bis(5-nitrobenzenesulfonic acid)" RELATED [ChemIDplus:] synonym: "2,2'-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "4,4'-dinitro-2,2'-stilbenedisulfonic acid" RELATED [ChemIDplus:] synonym: "4,4'-Dinitrostilbene-2,2'-disulfonic acid" EXACT [KEGG COMPOUND:] synonym: "5,5'-dinitro-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N(=O)=O)c1ccc(cc1S(O)(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "C14H10N2O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dinitrostilbenedisulfonic acid" RELATED [ChemIDplus:] synonym: "DNDS" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/f/h21,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=UETHPMGVZHBAFB-GWZBNUJDCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2794486 "Beilstein Registry Number" xref: ChemIDplus:128-42-7 "CAS Registry Number" xref: KEGG COMPOUND:C13706 "KEGG COMPOUND" is_a: CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:34665 name: debrisoquin alt_id: CHEBI:382577 def: "An isoquinoline that has formula C10H13N3." [] synonym: "3,4-dihydroisoquinoline-2(1H)-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Debrisochinum" RELATED [ChemIDplus:] synonym: "Debrisoquin" EXACT [KEGG COMPOUND:] synonym: "debrisoquina" RELATED INN [ChEBI:] synonym: "debrisoquine" RELATED INN [ChEBI:] synonym: "debrisoquinum" RELATED INN [ChEBI:] synonym: "InChI=1/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/f/h11H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JWPGJSVJDAJRLW-HPXYYLAHCB" RELATED InChIKey [ChEBI:] synonym: "Isocaramidine" RELATED [DrugBank:] synonym: "NC(=N)N1CCc2ccccc2C1" RELATED SMILES [ChEBI:] xref: Beilstein:1427619 "Beilstein Registry Number" xref: ChemIDplus:1131-64-2 "CAS Registry Number" xref: DrugBank:DB04840 "DrugBank" xref: KEGG COMPOUND:C13650 "KEGG COMPOUND" xref: Patent:BE629007 "Patent" xref: Patent:US3157573 "Patent" is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:35359 ! carboxamidine relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:34666 name: decachlorobiphenyl alt_id: CHEBI:113671 def: "A polychlorobiphenyl that has formula C12Cl10." [] synonym: "2,2',3,3',4,4',5,5',6,6'-decachloro-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2',3,3',4,4',5,5',6,6'-decachlorobiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "C12Cl10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "decachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Decachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16" RELATED InChI [ChEBI:] synonym: "InChIKey=ONXPZLFXDMAPRO-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "PCB 209" RELATED [ChemIDplus:] synonym: "perchlorobiphenyl" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2065289 "Beilstein Registry Number" xref: ChemIDplus:2051-24-3 "CAS Registry Number" xref: Gmelin:1481615 "Gmelin Registry Number" xref: KEGG COMPOUND:2051-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C14368 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2051-24-3 "CAS Registry Number" is_a: CHEBI:53156 ! polychlorobiphenyl [Term] id: CHEBI:34674 name: dextran sulfate def: "A polymer composed of repeating (1->6)-alpha-linked anhydroglucose sulfate units." [] synonym: "(C12H20O29S6)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dextran polysulfate" RELATED [ChemIDplus:] synonym: "Dextran sulfate" EXACT [KEGG COMPOUND:] synonym: "Dextran sulfate 500" RELATED [ChemIDplus:] synonym: "Dextran sulfuric acid" RELATED [ChemIDplus:] synonym: "Dextran sulfuric acid ester" RELATED [ChemIDplus:] synonym: "Dextran sulphate" RELATED [ChemIDplus:] synonym: "Polydextran sulfate" RELATED [ChemIDplus:] xref: Beilstein:8187464 "Beilstein Registry Number" xref: ChemIDplus:9042-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C13723 "KEGG COMPOUND" is_a: CHEBI:37944 ! polysaccharide sulfate relationship: has_functional_parent CHEBI:18269 ! (1->6)-alpha-D-glucan relationship: has_role CHEBI:22587 ! antiviral agent relationship: has_role CHEBI:50249 ! anticoagulant [Term] id: CHEBI:34682 name: diazinon alt_id: CHEBI:481698 def: "A pyrimidine that has formula C12H21N2O3PS." [] synonym: "C12H21N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C" RELATED SMILES [ChEBI:] synonym: "Diazinon" EXACT [KEGG COMPOUND:] synonym: "Dimpylate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FHIVAFMUCKRCQO-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate" RELATED [IUPAC:] synonym: "O,O-diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester" RELATED [ChemIDplus:] xref: Beilstein:273790 "Beilstein Registry Number" xref: ChemIDplus:333-41-5 "CAS Registry Number" xref: KEGG COMPOUND:333-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C14324 "KEGG COMPOUND" xref: NIST Chemistry WebBook:333-41-5 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:38629 ! 2-isopropyl-6-methylpyrimidin-4-ol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34683 name: disodium hydrogenphosphate alt_id: CHEBI:236282 def: "A sodium phosphate that has formula HNa2O4P." [] synonym: "[Na+].[Na+].OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "Dibasic sodium phosphate" RELATED [KEGG COMPOUND:] synonym: "disodium acid orthophosphate" RELATED [ChemIDplus:] synonym: "disodium hydrogen phosphate" RELATED [NIST Chemistry WebBook:] synonym: "disodium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium monohydrogen phosphate" RELATED [ChemIDplus:] synonym: "Disodium phosphate" RELATED [KEGG COMPOUND:] synonym: "HNa2O4P" RELATED FORMULA [ChEBI:] synonym: "HO4P.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2/f2Na.HO4P/h;;1H/q2m;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BNIILDVGGAEEIG-SQYQQCHWCR" RELATED InChIKey [ChEBI:] synonym: "Na2HPO4" RELATED [ChEBI:] xref: ChemIDplus:7558-79-4 "CAS Registry Number" xref: Gmelin:33547 "Gmelin Registry Number" xref: KEGG COMPOUND:7558-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C13558 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7558-79-4 "CAS Registry Number" is_a: CHEBI:37586 ! sodium phosphate [Term] id: CHEBI:34690 name: dichlorvos alt_id: CHEBI:378091 def: "An alkenyl phosphate that has formula C4H7Cl2O4P." [] synonym: "2,2-dichloroethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-Dichloroethenyl dimethyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H7Cl2O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(OC)OC=C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "DDVP" RELATED [ChemIDplus:] synonym: "Dichlorvos" EXACT [KEGG COMPOUND:] synonym: "Dimethyl 2,2-dichlorovinyl phosphate" RELATED [ChemIDplus:] synonym: "Dimethyl-2,2-dichlorovinyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OEBRKCOSUFCWJD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Phosphoric acid, 2,2-dichloroethenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "Phosphoric acid, 2,2-dichlorovinyl dimethyl ester" RELATED [ChemIDplus:] xref: Beilstein:1709141 "Beilstein Registry Number" xref: ChemIDplus:62-73-7 "CAS Registry Number" xref: KEGG COMPOUND:62-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C14430 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-73-7 "CAS Registry Number" is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:37494 ! alkenyl phosphate is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34691 name: dicloxacillin sodium alt_id: CHEBI:131352 def: "An organic sodium salt that has formula C19H16Cl2N3NaO5S." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H16Cl2N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "Dicloxacillin sodium" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H17Cl2N3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1/fC19H16Cl2N3O5S.Na/h22H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GXOMMGAFBINOJY-CWOMISIPDU" RELATED InChIKey [ChEBI:] synonym: "sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium dicloxacillin" RELATED [ChemIDplus:] xref: Beilstein:4778711 "Beilstein Registry Number" xref: ChemIDplus:343-55-5 "CAS Registry Number" xref: DrugBank:DB00485 "DrugBank" xref: KEGG COMPOUND:C13756 "KEGG COMPOUND" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52017 ! dicloxacillin(1-) [Term] id: CHEBI:34692 name: dicofol alt_id: CHEBI:481508 def: "An organochlorine acaricide that has formula C14H9Cl5O." [] synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus:] synonym: "1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus:] synonym: "2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,2-trichloro-1,1-bis(p-chlorophenyl)ethanol" RELATED [ChemIDplus:] synonym: "4,4'-dichloro-alpha-(trichloromethyl)benzhydrol" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "Acarin" RELATED [ChemIDplus:] synonym: "C14H9Cl5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "di-(p-chlorophenyl)trichloromethylcarbinol" RELATED [ChemIDplus:] synonym: "Dicofol" EXACT [KEGG COMPOUND:] synonym: "DTMC" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UOAMTSKGCBMZTC-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Kelthane" RELATED [KEGG COMPOUND:] synonym: "Mitigan" RELATED [ChemIDplus:] synonym: "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "p,p-dicofol" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:115-32-2 "CAS Registry Number" xref: ChemIDplus:1886299 "Beilstein Registry Number" xref: KEGG COMPOUND:115-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C14301 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-32-2 "CAS Registry Number" is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_functional_parent CHEBI:16130 ! DDT [Term] id: CHEBI:346954 name: octyltrimethylammonium bromide def: "A quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion." [] synonym: "[Br-].CCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "C11H26BrN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1/fC11H26N.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCOHAFVJQZPUKF-GGLIARJHCT" RELATED InChIKey [ChEBI:] synonym: "N,N,N-Trimethyl-1-octanaminium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyloctan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Octyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Octalone" RELATED [ChemIDplus:] xref: Beilstein:3628448 "Beilstein Registry Number" xref: ChEMBL:10669577 "PubMed citation" xref: ChemIDplus:2083-68-3 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:22925 ! bromide salt is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:55321 ! octyltrimethylammonium ion [Term] id: CHEBI:34696 name: dieldrin def: "An organochlorine insecticide that has formula C12H8Cl6O." [] synonym: "(1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene" RELATED [ChEBI:] synonym: "(1R,4S,4aS,5R,6R,7S,8S,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene" RELATED [ChemIDplus:] synonym: "1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "C12H8Cl6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dieldrin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-" RELATED InChI [ChEBI:] synonym: "InChIKey=DFBKLUNHFCTMDC-PICURKEMBL" RELATED InChIKey [ChEBI:] synonym: "rel-(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1(3,6).0(2,7).0(9,11)]tridec-4-ene" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:60-57-1 "CAS Registry Number" xref: KEGG COMPOUND:60-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C13718 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-57-1 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:34698 name: diethyl phthalate alt_id: CHEBI:481695 def: "A phthalate ester that has formula C12H14O4." [] synonym: "1,2-Benzenedicarboxylic acid, diethyl ester" RELATED [ChemIDplus:] synonym: "C12H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ccccc1C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "Diethyl 1,2-benzenedicarboxylate" RELATED [KEGG COMPOUND:] synonym: "diethyl benzene-1,2-dicarboxylate" RELATED [ChEBI:] synonym: "Diethyl phthalate" EXACT [KEGG COMPOUND:] synonym: "diethyl phthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FLKPEMZONWLCSK-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Phthalic acid, diethyl ester" RELATED [ChemIDplus:] synonym: "Phthalsaeurediaethylester" RELATED [ChemIDplus:] xref: ChemIDplus:84-66-2 "CAS Registry Number" xref: KEGG COMPOUND:84-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C14175 "KEGG COMPOUND" xref: NIST Chemistry WebBook:84-66-2 "CAS Registry Number" is_a: CHEBI:35484 ! phthalate ester [Term] id: CHEBI:34699 name: diethyl sulfate is_a: CHEBI:29281 ! alkyl sulfate [Term] id: CHEBI:34703 name: diflubenzuron alt_id: CHEBI:172428 def: "A benzoylurea insecticide that has formula C14H9ClF2N2O2." [] synonym: "1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "1-(p-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "C14H9ClF2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diflubenzuron" EXACT [KEGG COMPOUND:] synonym: "difluron" RELATED [NIST Chemistry WebBook:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)/f/h18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=QQQYTWIFVNKMRW-VEWCPZSHCW" RELATED InChIKey [ChEBI:] synonym: "N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide" RELATED [KEGG COMPOUND:] synonym: "N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{[(4-chlorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [ChEBI:] xref: ChemIDplus:2162461 "Beilstein Registry Number" xref: ChemIDplus:35367-38-5 "CAS Registry Number" xref: KEGG COMPOUND:35367-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C14427 "KEGG COMPOUND" xref: NIST Chemistry WebBook:35367-38-5 "CAS Registry Number" is_a: CHEBI:38494 ! benzoylurea insecticide relationship: has_functional_parent CHEBI:38584 ! 1,3-difluorobenzene relationship: has_role CHEBI:23092 ! chemosterilant [Term] id: CHEBI:34713 name: dimepiperate is_a: CHEBI:38128 ! monothiocarbamic ester is_a: CHEBI:48630 ! piperidinecarboxylate ester [Term] id: CHEBI:34714 name: dimethoate def: "An organothiophosphate insecticide that has formula C5H12NO3PS2." [] synonym: "2-Dimethoxyphosphinothioylthio-N-methylacetamide" RELATED [ChemIDplus:] synonym: "C5H12NO3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CSP(=S)(OC)OC" RELATED SMILES [ChEBI:] synonym: "Dimethoate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCWXGJITAZMZEV-BRMMOCHJCN" RELATED InChIKey [ChEBI:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate" RELATED [IUPAC:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphamide" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus:] xref: ChemIDplus:60-51-5 "CAS Registry Number" xref: KEGG COMPOUND:60-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C14326 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-51-5 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38731 ! N-methyl-2-sulfanylacetamide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34718 name: 1-chloro-2,4-dinitrobenzene alt_id: CHEBI:193528 def: "A chlorobenzene compound with two nitro substituents in the 2- and 4-positions." [] synonym: "1,3-Dinitro-4-chlorobenzene" RELATED [ChemIDplus:] synonym: "1-Chloro-2,4-dinitrobenzene" EXACT [KEGG COMPOUND:] synonym: "1-chloro-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Chloro-2,4-dinitrobenzol" RELATED [ChemIDplus:] synonym: "2,4-Dinitro-1-chlorobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrochlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dinitrophenyl chloride" RELATED [ChemIDplus:] synonym: "4-Chloro-1,3-dinitrobenzene" RELATED [ChemIDplus:] synonym: "6-Chloro-1,3-dinitrobenzene" RELATED [ChemIDplus:] synonym: "[O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3ClN2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cdnb" RELATED [NIST Chemistry WebBook:] synonym: "Chlorodinitrobenzene" RELATED [ChemIDplus:] synonym: "Dinitrochlorobenzene" RELATED [KEGG COMPOUND:] synonym: "DNCB" RELATED [ChEBI:] synonym: "Dncb" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAHLCBVHPDDF-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:613161 "Beilstein Registry Number" xref: ChemIDplus:97-00-7 "CAS Registry Number" xref: CiteXplore:1155304 "PubMed citation" xref: CiteXplore:12176098 "PubMed citation" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:15009707 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" xref: CiteXplore:1640019 "PubMed citation" xref: CiteXplore:18316151 "PubMed citation" xref: CiteXplore:18775882 "PubMed citation" xref: CiteXplore:19171927 "PubMed citation" xref: CiteXplore:1982449 "PubMed citation" xref: CiteXplore:3180787 "PubMed citation" xref: CiteXplore:6446435 "PubMed citation" xref: CiteXplore:7059096 "PubMed citation" xref: CiteXplore:7179722 "PubMed citation" xref: CiteXplore:7994925 "PubMed citation" xref: Gmelin:28481 "Gmelin Registry Number" xref: KEGG COMPOUND:97-00-7 "CAS Registry Number" xref: KEGG COMPOUND:C14397 "KEGG COMPOUND" xref: NIST Chemistry WebBook:97-00-7 "CAS Registry Number" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:34722 name: diphenyl carbonate synonym: "InChI=1/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROORDVPLFPIABK-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O=C(Oc1ccccc1)Oc1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:46722 ! carbonate ester [Term] id: CHEBI:34723 name: diphospho heptaacyl lipid A is_a: CHEBI:25051 ! lipid As [Term] id: CHEBI:34724 name: diphospho hexaacyl lipid A is_a: CHEBI:25051 ! lipid As [Term] id: CHEBI:34729 name: dopamine 4-O-sulfate is_a: CHEBI:37919 ! aryl sulfate relationship: has_functional_parent CHEBI:18243 ! dopamine [Term] id: CHEBI:34733 name: EPN def: "A phosphonic ester that has formula C14H14NO4PS." [] synonym: "C14H14NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(Oc1ccc(cc1)N(=O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "EPN" EXACT [KEGG COMPOUND:] synonym: "ethyl p-nitrophenyl benzenethionophosphonate" RELATED [ChemIDplus:] synonym: "InChI=1/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AIGRXSNSLVJMEA-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O-ethyl O-(4-nitrophenyl) phenylphosphonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-ethyl O-(4-nitrophenyl)phenylphosphonothioate" RELATED [NIST Chemistry WebBook:] synonym: "O-ethyl O-(p-nitrophenyl) phenylphosphonothioate" RELATED [ChemIDplus:] synonym: "O-ethyl O-p-nitrophenyl phenylphosphonothioate" RELATED [KEGG COMPOUND:] synonym: "O-ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester" RELATED [ChemIDplus:] xref: Beilstein:2542580 "Beilstein Registry Number" xref: ChemIDplus:2104-64-5 "CAS Registry Number" xref: KEGG COMPOUND:2104-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C14434 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2104-64-5 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34735 name: edifenphos is_a: CHEBI:37512 ! organic thiophosphate [Term] id: CHEBI:347401 name: pentolinium ion def: "A dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension." [] synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium)" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H32N2" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSBSKEQEUFOSDD-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "pentolineum" RELATED [ChEBI:] synonym: "Pentolonium" RELATED [ChemIDplus:] synonym: "Pentolonum" RELATED [ChemIDplus:] xref: Beilstein:3905671 "Beilstein Registry Number" xref: ChemIDplus:144-44-5 "CAS Registry Number" xref: DrugBank:DB01090 "DrugBank" is_a: CHEBI:25697 ! organic cation relationship: has_part CHEBI:52145 ! pyrrolidinium ion [Term] id: CHEBI:34757 name: fenitrothion alt_id: CHEBI:364630 def: "An organothiophosphate insecticide that has formula C9H12NO5PS." [] synonym: "C9H12NO5PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Fenitrothion" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "MEP" RELATED [KEGG COMPOUND:] synonym: "O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate" RELATED [KEGG COMPOUND:] synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate" RELATED [IUPAC:] synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate" RELATED [ChemIDplus:] xref: Beilstein:1887367 "Beilstein Registry Number" xref: ChemIDplus:122-14-5 "CAS Registry Number" xref: KEGG COMPOUND:122-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C14442 "KEGG COMPOUND" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38683 ! 4-nitro-m-cresol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34760 name: fensulfothion def: "A sulfoxide that has formula C11H17O4PS2." [] synonym: "C11H17O4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O" RELATED SMILES [ChEBI:] synonym: "Dasanit" RELATED [ChemIDplus:] synonym: "Fensulfothion" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XDNBJTQLKCIJBV-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-[4-(methanesulfinyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-[4-(methylsulfinyl)phenyl] thiophosphate" RELATED [IUPAC:] synonym: "O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester" RELATED [ChemIDplus:] xref: Beilstein:2219515 "Beilstein Registry Number" xref: ChemIDplus:115-90-2 "CAS Registry Number" xref: KEGG COMPOUND:115-90-2 "CAS Registry Number" xref: KEGG COMPOUND:C14510 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-90-2 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:35813 ! sulfoxide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38688 ! 4-(methylsulfinyl)phenol relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34761 name: fenthion def: "An organothiophosphate insecticide that has formula C10H15O3PS2." [] synonym: "4-Methylmercapto-3-methylphenyl dimethyl thiophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15O3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1ccc(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "Fenthion" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PNVJTZOFSHSLTO-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Mercaptophos" RELATED [ChemIDplus:] synonym: "MPP" RELATED [KEGG COMPOUND:] synonym: "O,O-Dimethyl O-4-(methylmercapto)-3-methylphenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-4-methylthio-m-tolyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] thiophosphate" RELATED [IUPAC:] synonym: "O,O-Dimethyl-O-4-(methylmercapto)-3-methylphenyl thiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester" RELATED [ChemIDplus:] xref: Beilstein:1974129 "Beilstein Registry Number" xref: ChemIDplus:55-38-9 "CAS Registry Number" xref: KEGG COMPOUND:55-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C14420 "KEGG COMPOUND" xref: NIST Chemistry WebBook:55-38-9 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38681 ! 4-(methylsulfanyl)-m-cresol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34763 name: flucythrinate def: "An organofluorine acaricide that has formula C26H23F2NO4." [] synonym: "(+-)-cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus:] synonym: "C26H23F2NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Flucythrinate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBIHOLCMZGAKNG-CGAIIQECBP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:70124-77-5 "CAS Registry Number" xref: KEGG COMPOUND:70124-77-5 "CAS Registry Number" xref: KEGG COMPOUND:C14524 "KEGG COMPOUND" is_a: CHEBI:38804 ! organofluorine insecticide is_a: CHEBI:38806 ! organofluorine acaricide relationship: has_functional_parent CHEBI:39359 ! 2-(4-hydroxyphenyl)-3-methylbutyric acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:34764 name: flumethasone def: "A fluorinated steroid that has formula C22H28F2O5." [] synonym: "6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])C[C@H](F)C4=CC(=O)C=C[C@]34C" RELATED SMILES [ChEBI:] synonym: "C22H28F2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "flumetasona" RELATED INN [ChemIDplus:] synonym: "Flumetasone" RELATED [ChemIDplus:] synonym: "flumetasone" RELATED INN [KEGG DRUG:] synonym: "flumetasonum" RELATED INN [ChemIDplus:] synonym: "Flumethasone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXURHACBFYSXBI-GQKYHHCABT" RELATED InChIKey [ChEBI:] xref: Beilstein:5645455 "Beilstein Registry Number" xref: ChemIDplus:2135-17-3 "CAS Registry Number" xref: KEGG COMPOUND:2135-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C14479 "KEGG COMPOUND" xref: KEGG DRUG:D04208 "KEGG DRUG" xref: Patent:GB902292 "Patent" xref: Patent:US3499016 "Patent" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50830 ! fluorinated steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:3478 name: cefaclor alt_id: CHEBI:104499 alt_id: CHEBI:121733 alt_id: CHEBI:129005 alt_id: CHEBI:164560 alt_id: CHEBI:166104 alt_id: CHEBI:417745 alt_id: CHEBI:472656 def: "A cephalosporin compound having 7beta-(2R)-2-amino-2-phenylacetyl]amino- and 3-chloro side groups." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "7beta-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "CCL" RELATED [KEGG DRUG:] synonym: "Cefaclor" EXACT [KEGG COMPOUND:] synonym: "cefaclor" EXACT [ChEMBL:] synonym: "Cefaclor anhydrous" RELATED [ChemIDplus:] synonym: "cefaclorum" RELATED INN [DrugBank:] synonym: "Cephaclor" RELATED [ChemIDplus:] synonym: "InChI=1/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1/f/h18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYIYFLOTGYLRGG-UZCNBTKTDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3632473 "Beilstein Registry Number" xref: ChemIDplus:53994-73-3 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: DrugBank:53994-73-3 "CAS Registry Number" xref: DrugBank:DB00833 "DrugBank" xref: KEGG COMPOUND:53994-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C06877 "KEGG COMPOUND" xref: KEGG DRUG:53994-73-3 "CAS Registry Number" xref: KEGG DRUG:D00256 "KEGG DRUG" xref: Patent:DE2408698 "Patent" xref: Patent:US3925372 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:34784 name: hepoxilin B3 def: "A hepoxilin that has formula C20H32O4." [] synonym: "(5Z,8Z)-10-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "10-hydroxy-11R,12S-epoxy-5Z,8Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1C(O)\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Hepoxilin B3" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWNBPRRXEVJMPO-XYIKJIPHDI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71799-95-6 "CAS Registry Number" xref: KEGG COMPOUND:C14810 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03090003 "LIPID MAPS instance" is_a: CHEBI:23931 ! epoxy monocarboxylic acid is_a: CHEBI:36200 ! hepoxilin relationship: has_functional_parent CHEBI:36202 ! (5Z,8Z,14Z)-icosa-5,8,14-trienoic acid [Term] id: CHEBI:34785 name: heptachlor alt_id: CHEBI:428203 def: "A cyclodiene organochlorine insecticide that has formula C10H5Cl7." [] synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene" RELATED [ChemIDplus:] synonym: "1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene" RELATED [IUPAC:] synonym: "3-chlorochlordene" RELATED [ChemIDplus:] synonym: "C10H5Cl7" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "Heptachlor" EXACT [KEGG COMPOUND:] synonym: "Heptachlorane" RELATED [KEGG COMPOUND:] synonym: "Heptamul" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=FRCCEHPWNOQAEU-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:2058523 "Beilstein Registry Number" xref: ChemIDplus:76-44-8 "CAS Registry Number" xref: KEGG COMPOUND:76-44-8 "CAS Registry Number" xref: KEGG COMPOUND:C14185 "KEGG COMPOUND" xref: NIST Chemistry WebBook:76-44-8 "CAS Registry Number" is_a: CHEBI:23457 ! cyclodiene organochlorine insecticide relationship: has_parent_hydride CHEBI:41921 ! 1H-indene relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist [Term] id: CHEBI:34789 name: hetacillin potassium def: "An organic potassium salt that has formula C19H22N3O4S.K." [] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H22KN3O4S" RELATED FORMULA [ChEBI:] synonym: "C19H22N3O4S.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1/fC19H22N3O4S.K/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QRSPJBLLJXVPDD-YQYQNOGRDS" RELATED InChIKey [ChEBI:] synonym: "potassium (2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" RELATED [ChEBI:] xref: Beilstein:5403821 "Beilstein Registry Number" xref: DrugBank:DB00739 "DrugBank" xref: KEGG COMPOUND:5321-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C13980 "KEGG COMPOUND" xref: KEGG DRUG:D02203 "KEGG DRUG" is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52059 ! hetacillin(1-) [Term] id: CHEBI:3479 name: cefadroxil alt_id: CHEBI:417518 alt_id: CHEBI:585902 def: "A cephalosporin compound having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side chain." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H17N3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CDX" RELATED [KEGG DRUG:] synonym: "Cefadroxil" EXACT [KEGG DRUG:] synonym: "Cefadroxil anhydrous" RELATED [ChemIDplus:] synonym: "cefadroxilo" RELATED INN [ChemIDplus:] synonym: "cefadroxilum" RELATED INN [ChemIDplus:] synonym: "Cephadroxil" RELATED [ChemIDplus:] synonym: "D-Cefadroxil" RELATED [ChemIDplus:] synonym: "InChI=1/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1/f/h18,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOEGTKLJZSQCCD-GTUSEHSGDG" RELATED InChIKey [ChEBI:] xref: Beilstein:5933893 "Beilstein Registry Number" xref: ChemIDplus:50370-12-2 "CAS Registry Number" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:9131470 "PubMed citation" xref: DrugBank:DB01140 "DrugBank" xref: KEGG COMPOUND:C06878 "KEGG COMPOUND" xref: KEGG DRUG:50370-12-2 "CAS Registry Number" xref: KEGG DRUG:D00257 "KEGG DRUG" xref: Patent:DE2216113 "Patent" xref: Patent:NL6812382 "Patent" xref: Patent:US3489752 "Patent" xref: Patent:US3816253 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53669 ! cefadroxil(1-) [Term] id: CHEBI:34795 name: 3-isobutyl-1-methyl-7H-xanthine alt_id: CHEBI:108738 def: "A 3-isobutyl-1-methylxanthine that has formula C10H14N4O2." [] synonym: "1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione" RELATED [IUPHAR:] synonym: "1-methyl-3-isobutylxanthine" RELATED [ChemIDplus:] synonym: "3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:] synonym: "3-isobutyl-1-methylxanthine" RELATED [IUPHAR:] synonym: "3-Isobutyl-1-methyxanthine" RELATED [KEGG COMPOUND:] synonym: "C10H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "IBMX" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=APIXJSLKIYYUKG-WXRBYKJCCL" RELATED InChIKey [ChEBI:] xref: Beilstein:247859 "Beilstein Registry Number" xref: ChemIDplus:28822-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C13708 "KEGG COMPOUND" is_a: CHEBI:48518 ! 3-isobutyl-1-methylxanthine relationship: has_functional_parent CHEBI:48517 ! 7H-xanthine relationship: is_tautomer_of CHEBI:43253 ! 3-isobutyl-1-methyl-9H-xanthine [Term] id: CHEBI:3480 name: cefamandole alt_id: CHEBI:280228 alt_id: CHEBI:417635 def: "A cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side groups." [] synonym: "(6R,7R)-7-(R)-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H18N6O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefadole" RELATED [ChemIDplus:] synonym: "cefamandol" RELATED INN [ChemIDplus:] synonym: "cefamandole" RELATED INN [KEGG DRUG:] synonym: "cefamandolum" RELATED INN [ChemIDplus:] synonym: "Cephadole" RELATED [ChemIDplus:] synonym: "Cephamandole" RELATED [ChemIDplus:] synonym: "InChI=1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1/f/h19,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLVCFLKTBJRLHI-YKYLJYCNDB" RELATED InChIKey [ChEBI:] synonym: "L-Cefamandole" RELATED [ChemIDplus:] xref: Beilstein:5406309 "Beilstein Registry Number" xref: ChemIDplus:34444-01-4 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:12833570 "PubMed citation" xref: DrugBank:34444-01-4 "CAS Registry Number" xref: DrugBank:DB01326 "DrugBank" xref: KEGG COMPOUND:34444-01-4 "CAS Registry Number" xref: KEGG COMPOUND:C06879 "KEGG COMPOUND" xref: KEGG DRUG:34444-01-4 "CAS Registry Number" xref: KEGG DRUG:D02344 "KEGG DRUG" xref: Patent:DE2018600 "Patent" xref: Patent:DE2312997 "Patent" xref: Patent:US3641021 "Patent" xref: Patent:US3840531 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53652 ! cefamandole(1-) [Term] id: CHEBI:34801 name: isoxathion def: "An organothiophosphate insecticide that has formula C13H16NO4PS." [] synonym: "C13H16NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SDMSCIWHRZJSRN-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Isoxathion" EXACT [KEGG COMPOUND:] synonym: "Karphos" RELATED [KEGG COMPOUND:] synonym: "O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionate" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothionate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-(5-phenylisoxazol-3-yl) thiophosphate" RELATED [IUPAC:] xref: ChemIDplus:18854-01-8 "CAS Registry Number" xref: KEGG COMPOUND:18854-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C14580 "KEGG COMPOUND" xref: NIST Chemistry WebBook:18854-01-8 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38713 ! 5-phenylisoxazol-3-ol relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:3481 name: cefamandole nafate alt_id: CHEBI:566810 def: "A cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side groups." [] synonym: "[Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C19H17N6NaO6S2" RELATED FORMULA [ChEBI:] synonym: "C19H17N6O6S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefamandol nafato" RELATED [ChemIDplus:] synonym: "Cephamandole nafate" RELATED [ChemIDplus:] synonym: "InChI=1/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1/fC19H17N6O6S2.Na/h20H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ICZOIXFFVKYXOM-AIQAISKFDB" RELATED InChIKey [ChEBI:] synonym: "O-Formylcefamandole sodium" RELATED [ChEBI:] synonym: "sodium (6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 7beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5403938 "Beilstein Registry Number" xref: ChemIDplus:42540-40-9 "CAS Registry Number" xref: DrugBank:DB01326 "DrugBank" xref: KEGG COMPOUND:42540-40-9 "CAS Registry Number" xref: KEGG COMPOUND:C08102 "KEGG COMPOUND" xref: KEGG DRUG:42540-40-9 "CAS Registry Number" xref: KEGG DRUG:D00909 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:53654 ! O-formylcefamandole relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:34811 name: lactobacillic acid is_a: CHEBI:35744 ! carbocyclic fatty acid [Term] id: CHEBI:34820 name: levuglandin D2 def: "A levuglandin that has formula C20H32O5." [] synonym: "(5Z,13E,15S)-15-hydroxy-9,11-dioxo-9,10-secoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" RELATED [KEGG COMPOUND:] synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]([C@@H](C\\C=C/CCCC(O)=O)C=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLLWPVVMXGUOHD-DPMMBMTGDK" RELATED InChIKey [ChEBI:] synonym: "Levuglandin D2" EXACT [KEGG COMPOUND:] synonym: "LGD2" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C13808 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03100002 "LIPID MAPS instance" is_a: CHEBI:36142 ! levuglandin [Term] id: CHEBI:34821 name: levuglandin E2 synonym: "(5Z,13E,15S)-15-hydroxy-9,11-dioxo-10,11-secoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" RELATED [KEGG COMPOUND:] synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid" RELATED [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H](C=O)[C@@H](C\\C=C/CCCC(O)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJWAORNTZNRHBP-DPMMBMTGDO" RELATED InChIKey [ChEBI:] synonym: "Levuglandin E2" EXACT [KEGG COMPOUND:] synonym: "LGE2" RELATED [KEGG COMPOUND:] xref: ChemIDplus:91712-41-3 "CAS Registry Number" xref: KEGG COMPOUND:C13807 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03100001 "LIPID MAPS instance" is_a: CHEBI:36142 ! levuglandin [Term] id: CHEBI:3483 name: cefazolin sodium def: "A cephalosporin sodium salt having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." [] synonym: "[Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H13N8NaO4S3" RELATED FORMULA [ChEBI:] synonym: "C14H13N8O4S3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "Cefazolin sodium salt" RELATED [ChEBI:] synonym: "Cefazoline sodium" RELATED [ChemIDplus:] synonym: "InChI=1/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1/fC14H13N8O4S3.Na/h16H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FLKYBGKDCCEQQM-JHUOWEJHDQ" RELATED InChIKey [ChEBI:] synonym: "Monosodium cefazolin" RELATED [ChemIDplus:] synonym: "sodium (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium cefazolin" RELATED [ChemIDplus:] synonym: "Sodium cephazolin" RELATED [ChemIDplus:] xref: Beilstein:4229326 "Beilstein Registry Number" xref: ChemIDplus:27164-46-1 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: DrugBank:DB01327 "DrugBank" xref: KEGG DRUG:27164-46-1 "CAS Registry Number" xref: KEGG DRUG:D00905 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:53657 ! cefazolin(1-) [Term] id: CHEBI:34830 name: mefenacet is_a: CHEBI:37947 ! benzothiazoles relationship: has_functional_parent CHEBI:28884 ! N-phenylacetamide [Term] id: CHEBI:34833 name: 1,3,5-trimethylbenzene def: "A trimethylbenzene that has formula C9H12." [] synonym: "1,3,5-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "1,3,5-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dimethyltoluene" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(C)cc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AUHZEENZYGFFBQ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Mesitylene" RELATED [KEGG COMPOUND:] synonym: "s-trimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "sym-trimethylbenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:906806 "Beilstein Registry Number" xref: ChemIDplus:108-67-8 "CAS Registry Number" xref: Gmelin:2956 "Gmelin Registry Number" xref: KEGG COMPOUND:108-67-8 "CAS Registry Number" xref: KEGG COMPOUND:C14508 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-67-8 "CAS Registry Number" is_a: CHEBI:38641 ! trimethylbenzene [Term] id: CHEBI:34836 name: methicillin sodium monohydrate def: "A hydrate that has formula C17H19N2O6S.Na.H2O." [] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H19N2O6S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C17H21N2NaO7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1/fC17H19N2O6S.Na.H2O/h18H;;/q-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=NRZPASQBOYNGHR-ZKRWHUARDQ" RELATED InChIKey [ChEBI:] synonym: "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate hydrate" RELATED [ChEBI:] synonym: "Sodium methicillin monohydrate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:7246-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C13973 "KEGG COMPOUND" xref: KEGG DRUG:D02196 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:52065 ! methicillin sodium [Term] id: CHEBI:34837 name: methidathion alt_id: CHEBI:481699 def: "An organothiophosphate insecticide that has formula C6H11N2O4PS3." [] synonym: "C6H11N2O4PS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1nn(CSP(=S)(OC)OC)c(=O)s1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MEBQXILRKZHVCX-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Methidathion" EXACT [KEGG COMPOUND:] synonym: "phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "S-(2,3-dihydro-5-methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionate" RELATED [ChemIDplus:] synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Supracide" RELATED [ChemIDplus:] xref: Beilstein:619915 "Beilstein Registry Number" xref: ChemIDplus:950-37-8 "CAS Registry Number" xref: KEGG COMPOUND:950-37-8 "CAS Registry Number" xref: KEGG COMPOUND:C14431 "KEGG COMPOUND" xref: NIST Chemistry WebBook:950-37-8 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38723 ! 5-methoxy-1,3,4-thiadiazol-2(3H)-one relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34838 name: metholone alt_id: CHEBI:553580 alt_id: CHEBI:554580 alt_id: CHEBI:608121 def: "An anabolic androgenic steroid that has formula C20H32O2." [] synonym: "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one" RELATED [KEGG COMPOUND:] synonym: "17beta-hydroxy-2alpha-methyl-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2alpha-Methyldihydrotestosterone" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydro-2alpha-methyltestosterone" RELATED [ChemIDplus:] synonym: "Dromostanolone" RELATED [KEGG COMPOUND:] synonym: "drostanolona" RELATED INN [ChemIDplus:] synonym: "drostanolone" RELATED INN [ChemIDplus:] synonym: "drostanolonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKXILDNPCZPPRV-RFMGOVQKBD" RELATED InChIKey [ChEBI:] synonym: "Medrosteron" RELATED [ChemIDplus:] synonym: "Medrotestron" RELATED [ChemIDplus:] synonym: "Metholone" EXACT [KEGG COMPOUND:] xref: Beilstein:3120305 "Beilstein Registry Number" xref: ChemIDplus:58-19-5 "CAS Registry Number" xref: DrugBank:DB00858 "DrugBank" xref: KEGG COMPOUND:C14605 "KEGG COMPOUND" xref: Patent:US3118915 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50786 ! anabolic androgenic steroid [Term] id: CHEBI:34839 name: methoprene alt_id: CHEBI:152252 def: "An isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate that has formula C19H34O3." [] synonym: "(E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [KEGG COMPOUND:] synonym: "(E,E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "(E,E)-isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "C19H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(C)(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=NFGXHKASABOEEW-LDRANXPEBN" RELATED InChIKey [ChEBI:] synonym: "isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChemIDplus:] synonym: "isopropyl (EE)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChemIDplus:] synonym: "Methoprene" EXACT [KEGG COMPOUND:] synonym: "propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ZR 515" RELATED [ChemIDplus:] xref: Beilstein:1913191 "Beilstein Registry Number" xref: ChemIDplus:40596-69-8 "CAS Registry Number" xref: ChemIDplus:41205-06-5 "CAS Registry Number" xref: KEGG COMPOUND:40596-69-8 "CAS Registry Number" xref: KEGG COMPOUND:C14308 "KEGG COMPOUND" is_a: CHEBI:39257 ! isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate relationship: has_role CHEBI:24942 ! juvenile hormone mimics [Term] id: CHEBI:34840 name: methyl methacrylate def: "An enoate ester compound having methacrylic acid as the carboxylic acid component and methanol as the alcohol component." [] synonym: "2-(Methoxycarbonyl)-1-propene" RELATED [ChemIDplus:] synonym: "2-Methyl-2-propenoic acid methyl ester" RELATED [ChemIDplus:] synonym: "2-Methylacrylic acid methyl ester" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VVQNEPGJFQJSBK-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Methacrylate de methyle" RELATED [ChemIDplus:] synonym: "Methacrylic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methacrylsaeuremethyl ester" RELATED [ChemIDplus:] synonym: "Methyl 2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "Methyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "Methyl 2-methylpropenoate" RELATED [KEGG COMPOUND:] synonym: "Methyl alpha-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "Methyl methacrylate" EXACT [KEGG COMPOUND:] synonym: "Methyl methylacrylate" RELATED [ChemIDplus:] synonym: "Methyl-methacrylat" RELATED [ChemIDplus:] synonym: "Methylmethacrylate" RELATED [ChemIDplus:] synonym: "MMA" RELATED [KEGG COMPOUND:] xref: Beilstein:605459 "Beilstein Registry Number" xref: ChemIDplus:80-62-6 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: CiteXplore:11714252 "PubMed citation" xref: Gmelin:2691 "Gmelin Registry Number" xref: KEGG COMPOUND:80-62-6 "CAS Registry Number" xref: KEGG COMPOUND:C14527 "KEGG COMPOUND" xref: NIST Chemistry WebBook:80-62-6 "CAS Registry Number" is_a: CHEBI:51702 ! enoate ester [Term] id: CHEBI:34847 name: metrizoic acid def: "A monocarboxylic acid that has formula C12H11I3N2O4." [] synonym: "3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid" RELATED [ChemIDplus:] synonym: "3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid" RELATED [ChemIDplus:] synonym: "3-acetamido-2,4,6-triiodo-5-N-methylacetamidobenzoic acid" RELATED [ChemIDplus:] synonym: "acide metrizoique" RELATED [ChemIDplus:] synonym: "acidum metrizoicum" RELATED [ChemIDplus:] synonym: "C12H11I3N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)/f/h16,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGGDNPWHMNJRFN-YDDJAZEHCT" RELATED InChIKey [ChEBI:] synonym: "Metrizoic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1949-45-7 "CAS Registry Number" xref: ChemIDplus:2822724 "Beilstein Registry Number" xref: KEGG COMPOUND:1949-45-7 "CAS Registry Number" xref: KEGG COMPOUND:C14165 "KEGG COMPOUND" xref: Patent:GB973881 "Patent" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:3485 name: cefdinir alt_id: CHEBI:184624 alt_id: CHEBI:212568 def: "A cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. A third-generation oral cephalosporin antibiotic, it is unaffected by some beta-lactamases and consequently is effective against many organisms which are resistant to penicillins and some other cephalosporins. It shows activity against enteric gram-negative rods and is used for treatment of common bacterial infections of the ear, sinus, throat and skin." [] synonym: "(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido]-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cefdinir" RELATED INN [ChemIDplus:] synonym: "cefdinir" EXACT [ChEMBL:] synonym: "cefdinirum" RELATED INN [ChemIDplus:] synonym: "CFDN" RELATED [DrugBank:] synonym: "InChI=1/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1/f/h17,22H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTXOFQZKPXMALH-SRSGFOOEDJ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(cs1)C(=N\\O)\\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6829362 "Beilstein Registry Number" xref: ChemIDplus:91832-40-5 "CAS Registry Number" xref: DrugBank:DB00535 "DrugBank" xref: KEGG COMPOUND:91832-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C08110 "KEGG COMPOUND" xref: KEGG DRUG:D00917 "KEGG DRUG" xref: Patent:BE897864 "Patent" xref: Patent:US4559334 "Patent" is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:24983 ! ketoxime relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:34850 name: milrinone lactate def: "A lactate salt that has formula C15H15N3O4." [] synonym: "[H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N" RELATED SMILES [ChEBI:] synonym: "C12H9N3O.C3H6O3" RELATED FORMULA [ChEBI:] synonym: "C15H15N3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)/fC12H9N3O.C3H5O3.H/h15H;;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWUPWEAFIOQCGF-KRCOBWRBCL" RELATED InChIKey [ChEBI:] synonym: "Milrinone lactate" EXACT [KEGG COMPOUND:] synonym: "Primacor" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:100286-97-3 "CAS Registry Number" xref: DrugBank:DB00235 "DrugBank" xref: KEGG COMPOUND:C13595 "KEGG COMPOUND" xref: KEGG DRUG:D02085 "KEGG DRUG" is_a: CHEBI:24997 ! lactate salt [Term] id: CHEBI:34852 name: mirex alt_id: CHEBI:481533 def: "A chlorocarbon that has formula C10Cl12." [] synonym: "1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decane" RELATED [IUPAC:] synonym: "C10Cl12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CG-1283" RELATED [ChemIDplus:] synonym: "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "Dechlorane" RELATED BRAND_NAME [ChemIDplus:] synonym: "dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18" RELATED InChI [ChEBI:] synonym: "InChIKey=GVYLCNUFSHDAAW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Mirex" EXACT [KEGG COMPOUND:] synonym: "perchlorodihomocubane" RELATED [ChemIDplus:] synonym: "perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane" RELATED [NIST Chemistry WebBook:] synonym: "perchloropentacyclodecane" RELATED [ChemIDplus:] xref: Beilstein:2010845 "Beilstein Registry Number" xref: ChemIDplus:2385-85-5 "CAS Registry Number" xref: Gmelin:1789502 "Gmelin Registry Number" xref: KEGG COMPOUND:2385-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C14184 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2385-85-5 "CAS Registry Number" xref: Patent:US2702305 "Patent" xref: Patent:US2724730 "Patent" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:39226 ! chlorocarbon [Term] id: CHEBI:348530 name: thiouracil def: "Uracil in which the oxo group at C-2 is replaced by a thioxo group." [] synonym: "2-Mercapto-pyrimidin-4-ol" RELATED [ChEMBL:] synonym: "2-Thio-2,4-(1H,3H)-pyrimidinedione" RELATED [ChemIDplus:] synonym: "2-Thiouracil" RELATED [NIST Chemistry WebBook:] synonym: "2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one" RELATED [ChEMBL:] synonym: "2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N2OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEMGGZBWXRYJHK-JYEHRPOACM" RELATED InChIKey [ChEBI:] synonym: "O=c1cc[nH]c(=S)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:112227 "Beilstein Registry Number" xref: ChEMBL:7120285 "PubMed citation" xref: ChEMBL:8978847 "PubMed citation" xref: ChemIDplus:141-90-2 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: NIST Chemistry WebBook:141-90-2 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:50492 ! thiocarbonyl compound relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:34856 name: morpholine alt_id: CHEBI:116658 def: "A saturated organic heteromonocyclic parent that has formula C4H9NO." [] synonym: "C1COCCN1" RELATED SMILES [ChEBI:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YNAVUWVOSKDBBP-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Morpholine" EXACT [KEGG COMPOUND:] synonym: "morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydro-1,4-oxazine" RELATED [KEGG COMPOUND:] xref: Beilstein:102549 "Beilstein Registry Number" xref: ChemIDplus:110-91-8 "CAS Registry Number" xref: Gmelin:1803 "Gmelin Registry Number" xref: KEGG COMPOUND:110-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C14452 "KEGG COMPOUND" xref: NIST Chemistry WebBook:110-91-8 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:34859 name: mytatrienediol def: "A 16beta-hydroxy steroid that has formula C20H28O3." [] synonym: "16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol" RELATED [KEGG COMPOUND:] synonym: "17-alpha-Methylestriol 3-methyl ether" RELATED [KEGG COMPOUND:] synonym: "3-methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21" RELATED SMILES [ChEBI:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOVXZFCPCSVSEM-NADOGSGZBF" RELATED InChIKey [ChEBI:] synonym: "Mytatrienediol" EXACT [KEGG COMPOUND:] xref: ChemIDplus:5108-94-1 "CAS Registry Number" xref: KEGG COMPOUND:5108-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C14242 "KEGG COMPOUND" is_a: CHEBI:17354 ! 16beta-hydroxy steroid is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_parent_hydride CHEBI:23966 ! estrane [Term] id: CHEBI:34871 name: N-hydroxynaphthalen-1-amine alt_id: CHEBI:234097 def: "A N-substituted amine that has formula C10H9NO." [] synonym: "1-hydroxyaminonaphthalene" RELATED [ChemIDplus:] synonym: "1-Naphthylhydroxylamine" RELATED [KEGG COMPOUND:] synonym: "alpha-naphthylhydroxylamine" RELATED [ChemIDplus:] synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWFINLADSFPMHF-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N-1-naphthylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-Hydroxy-1-aminonaphthalene" RELATED [KEGG COMPOUND:] synonym: "N-hydroxy-1-naphthalenamine" RELATED [ChemIDplus:] synonym: "N-hydroxy-1-naphthylamine" RELATED [ChemIDplus:] synonym: "N-hydroxynaphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "ONc1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:2638939 "Beilstein Registry Number" xref: ChemIDplus:607-30-7 "CAS Registry Number" xref: KEGG COMPOUND:607-30-7 "CAS Registry Number" xref: KEGG COMPOUND:C14789 "KEGG COMPOUND" is_a: CHEBI:35323 ! N-substituted amine relationship: has_functional_parent CHEBI:50450 ! 1-naphthylamine [Term] id: CHEBI:34873 name: N-nitrosodiethylamine alt_id: CHEBI:374889 def: "A nitrosamine that has formula C4H10N2O." [] synonym: "1,1-diethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "C4H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)N=O" RELATED SMILES [ChEBI:] synonym: "DANA" RELATED [NIST Chemistry WebBook:] synonym: "DEN" RELATED [NIST Chemistry WebBook:] synonym: "Diethylnitrosamine" RELATED [KEGG COMPOUND:] synonym: "diethylnitrosoamine" RELATED [ChemIDplus:] synonym: "InChI=1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WBNQDOYYEUMPFS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N,N-diethylnitrosamine" RELATED [ChemIDplus:] synonym: "N,N-diethylnitrosoamine" RELATED [ChemIDplus:] synonym: "N-ethyl-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Nitrosodiethylamine" EXACT [KEGG COMPOUND:] synonym: "NDEA" RELATED [KEGG COMPOUND:] xref: Beilstein:1744991 "Beilstein Registry Number" xref: ChemIDplus:55-18-5 "CAS Registry Number" xref: KEGG COMPOUND:55-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C14422 "KEGG COMPOUND" xref: NIST Chemistry WebBook:55-18-5 "CAS Registry Number" is_a: CHEBI:35803 ! nitrosamine relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:34887 name: nickel dichloride def: "A compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2." [] synonym: "[NiCl2]" RELATED [IUPAC:] synonym: "Cl2Ni" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[Ni]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Ni/h2*1H;/q;;+2/p-2/f2Cl.Ni/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QMMRZOWCJAIUJA-TUWWJUNOCA" RELATED InChIKey [ChEBI:] synonym: "Nickel chloride" RELATED [KEGG COMPOUND:] synonym: "nickel dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel(II) chloride" RELATED [KEGG COMPOUND:] synonym: "nickelous chloride" RELATED [ChemIDplus:] synonym: "NiCl2" RELATED [IUPAC:] xref: ChemIDplus:7718-54-9 "CAS Registry Number" xref: CiteXplore:11739495 "PubMed citation" xref: CiteXplore:7671317 "PubMed citation" xref: KEGG COMPOUND:7718-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C14711 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7718-54-9 "CAS Registry Number" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:3489 name: cefmetazole def: "A cephalosporin antibiotic." [] synonym: "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C15H17N7O5S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefmetazole" RELATED INN [KEGG DRUG:] synonym: "cefmetazolo" RELATED INN [DrugBank:] synonym: "cefmetazolum" RELATED INN [DrugBank:] synonym: "InChI=1/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1/f/h17,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNBUBQHDYVFSQF-AMZBGSNHDE" RELATED InChIKey [ChEBI:] xref: Beilstein:5406306 "Beilstein Registry Number" xref: ChemIDplus:56796-20-4 "CAS Registry Number" xref: CiteXplore:2416589 "PubMed citation" xref: DrugBank:DB00274 "DrugBank" xref: KEGG COMPOUND:56796-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C08103 "KEGG COMPOUND" xref: KEGG DRUG:D00910 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:52439 ! cefmetazole(1-) [Term] id: CHEBI:34890 name: 2-nitrofuran def: "A furan that has formula C4H3NO3." [] synonym: "2-nitrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Nitrofuran" RELATED [ChemIDplus:] synonym: "C4H3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUBFWTUFPGFHOJ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "O=N(=O)c1ccco1" RELATED SMILES [ChEBI:] xref: Beilstein:112523 "Beilstein Registry Number" xref: ChemIDplus:609-39-2 "CAS Registry Number" xref: KEGG COMPOUND:609-39-2 "CAS Registry Number" xref: KEGG COMPOUND:C14414 "KEGG COMPOUND" is_a: CHEBI:24129 ! furans is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:34891 name: 3-(5-nitro-2-furyl)acrylamide is_a: CHEBI:22216 ! acrylamides is_a: CHEBI:24129 ! furans is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:34892 name: nocodazole alt_id: CHEBI:105575 def: "A benzimidazole that has formula C14H11N3O3S." [] synonym: "(5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "C14H11N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=KYRVNWMVYQXFEU-KJQBJTEXCI" RELATED InChIKey [ChEBI:] synonym: "methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate" RELATED [ChemIDplus:] synonym: "methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5-(2-thenoyl)-2-benzimidazolyl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "nocodazol" RELATED INN [ChemIDplus:] synonym: "Nocodazole" EXACT [KEGG COMPOUND:] synonym: "nocodazole" RELATED INN [KEGG DRUG:] synonym: "nocodazolum" RELATED INN [ChemIDplus:] xref: Beilstein:1085978 "Beilstein Registry Number" xref: ChemIDplus:31430-18-9 "CAS Registry Number" xref: KEGG COMPOUND:31430-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C13719 "KEGG COMPOUND" xref: KEGG DRUG:D05197 "KEGG DRUG" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:26961 ! thiophenes [Term] id: CHEBI:34897 name: adenosine 5'-(hexanoyl phosphate) is_a: CHEBI:37096 ! adenosine 5'-phosphate [Term] id: CHEBI:3490 name: cefmetazole sodium def: "The sodium salt of cefmetazole." [] synonym: "[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H16N7NaO5S3" RELATED FORMULA [ChEBI:] synonym: "C15H16N7O5S3.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefmetazole sodium" EXACT [KEGG COMPOUND:] synonym: "Cefmetazon" RELATED [ChemIDplus:] synonym: "cefmetazone" RELATED [ChEBI:] synonym: "CMZ" RELATED [KEGG DRUG:] synonym: "CMZ sodium" RELATED [ChemIDplus:] synonym: "CS 1170 sodium" RELATED [ChemIDplus:] synonym: "InChI=1/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1/fC15H16N7O5S3.Na/h17H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BITQGIOJQWZUPL-YVMFBFEFDN" RELATED InChIKey [ChEBI:] synonym: "SKF 83088 sodium" RELATED [ChemIDplus:] synonym: "sodium 6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Zefazone" RELATED [ChemIDplus:] xref: Beilstein:5403925 "Beilstein Registry Number" xref: ChemIDplus:56796-39-5 "CAS Registry Number" xref: CiteXplore:6176550 "PubMed citation" xref: KEGG COMPOUND:56796-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C08104 "KEGG COMPOUND" xref: KEGG DRUG:D00911 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52439 ! cefmetazole(1-) relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:34905 name: paraquat alt_id: CHEBI:214105 synonym: "1,1'-Dimethyl-4,4'-bipyridinium" RELATED [KEGG COMPOUND:] synonym: "1,1'-dimethyl-4,4'-bipyridyldiylium" RELATED [ChemIDplus:] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccc(cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "dimethyl viologen" RELATED [ChemIDplus:] synonym: "InChI=1/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=INFDPOAKFNIJBF-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "methyl viologen ion(2+)" RELATED [ChemIDplus:] synonym: "N,N'-dimethyl-4,4'-bipyridinium" RELATED [ChemIDplus:] synonym: "N,N'-dimethyl-4,4'-bipyridinium dication" RELATED [ChemIDplus:] synonym: "Paraquat" EXACT [KEGG COMPOUND:] synonym: "paraquat dication" RELATED [ChemIDplus:] synonym: "paraquat ion" RELATED [ChemIDplus:] xref: Beilstein:3590305 "Beilstein Registry Number" xref: ChemIDplus:4685-14-7 "CAS Registry Number" xref: Gmelin:51125 "Gmelin Registry Number" xref: KEGG COMPOUND:4685-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C14701 "KEGG COMPOUND" xref: NIST Chemistry WebBook:4685-14-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30985 ! 4,4'-bipyridine relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:34909 name: pentosan sulfate is_a: CHEBI:37944 ! polysaccharide sulfate relationship: has_functional_parent CHEBI:15447 ! (1->4)-beta-D-xylan [Term] id: CHEBI:3491 name: cefonicid alt_id: CHEBI:554514 def: "A cephalosporin that has formula C18H18N6O8S3." [] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H18N6O8S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefonicid" RELATED INN [KEGG DRUG:] synonym: "Cefonicid" EXACT [KEGG COMPOUND:] synonym: "cefonicido" RELATED INN [DrugBank:] synonym: "cefonicidum" RELATED INN [DrugBank:] synonym: "InChI=1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1/f/h19,28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=DYAIAHUQIPBDIP-VFAPHZIUDB" RELATED InChIKey [ChEBI:] xref: Beilstein:8175049 "Beilstein Registry Number" xref: ChemIDplus:61270-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C06882 "KEGG COMPOUND" xref: KEGG DRUG:D07644 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: is_conjugate_acid_of CHEBI:52441 ! cefonicid(2-) [Term] id: CHEBI:34911 name: permethrin alt_id: CHEBI:521902 synonym: "(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester" RELATED [ChemIDplus:] synonym: "3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20Cl2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Permethrin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:52645-53-1 "CAS Registry Number" xref: KEGG COMPOUND:52645-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C14388 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39308 ! 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38956 ! ectoparasiticide relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:34912 name: perphenazine maleate def: "A maleate salt that has formula C21H26ClN3OS.C4H4O4." [] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1" RELATED SMILES [ChEBI:] synonym: "C21H26ClN3OS.C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C25H30ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/fC21H26ClN3OS.2C4H2O4.4H/q;2*-2;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYYMPXVEPSKZOU-QICJIFLGDL" RELATED InChIKey [ChEBI:] synonym: "Perphenazine maleate" EXACT [KEGG COMPOUND:] xref: Beilstein:4226332 "Beilstein Registry Number" xref: ChemIDplus:5352-90-9 "CAS Registry Number" xref: DrugBank:DB00850 "DrugBank" xref: KEGG COMPOUND:C13540 "KEGG COMPOUND" xref: KEGG DRUG:D02037 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:8028 ! perphenazine [Term] id: CHEBI:34914 name: phenolphthalein is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:38085 ! phthalide [Term] id: CHEBI:34916 name: phenothrin def: "A cyclopropane that has formula C23H26O3." [] synonym: "2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SBNFWQZLDJGRLK-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Phenothrin" EXACT [KEGG COMPOUND:] synonym: "Sumithrin" RELATED [KEGG COMPOUND:] xref: Beilstein:2160930 "Beilstein Registry Number" xref: ChemIDplus:26002-80-2 "CAS Registry Number" xref: KEGG COMPOUND:26002-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C14387 "KEGG COMPOUND" is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:34917 name: phenthoate def: "An organothiophosphate insecticide that has formula C12H17O4PS2." [] synonym: "C12H17O4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Dimephenthioate" RELATED [ChemIDplus:] synonym: "ethyl [(dimethoxyphosphorothioyl)sulfanyl](phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetate" RELATED [ChEBI:] synonym: "Fenthoate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XAMUDJHXFNRLCY-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "O,O-Dimethyl S-alpha-Ethoxycarbonylbenzyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] synonym: "Phenthoate" EXACT [KEGG COMPOUND:] synonym: "S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2474108 "Beilstein Registry Number" xref: ChemIDplus:2597-03-7 "CAS Registry Number" xref: KEGG COMPOUND:2597-03-7 "CAS Registry Number" xref: KEGG COMPOUND:C14429 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2597-03-7 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38750 ! ethyl mandelate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34918 name: phenyl salicylate def: "Phenyl ester of salicylic acid." [] synonym: "2-Hydroxy-benzoic acid phenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "2-Phenoxycarbonylphenol" RELATED [ChemIDplus:] synonym: "C13H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1C(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenol salicylate" RELATED [ChemIDplus:] synonym: "phenyl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenyl-2-hydroxybenzoate" RELATED [ChemIDplus:] xref: Beilstein:393969 "Beilstein Registry Number" xref: ChemIDplus:118-55-8 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:219822 "Gmelin Registry Number" xref: KEGG COMPOUND:C14163 "KEGG COMPOUND" xref: NIST Chemistry WebBook:118-55-8 "CAS Registry Number" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:16914 ! salicylic acid [Term] id: CHEBI:3492 name: cefonicid sodium def: "An organic sodium salt that has formula C18H16N6Na2O8S3." [] synonym: "[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C18H16N6Na2O8S3" RELATED FORMULA [ChEBI:] synonym: "C18H16N6O8S3.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefonicid disodium" RELATED [ChEBI:] synonym: "Cefonicid sodium" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1/fC18H16N6O8S3.2Na/h19H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=NAXFZVGOZUWLEP-HKWTVBETDR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61270-78-8 "CAS Registry Number" xref: KEGG COMPOUND:61270-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C08105 "KEGG COMPOUND" xref: KEGG DRUG:D00912 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52441 ! cefonicid(2-) [Term] id: CHEBI:34921 name: phthalocyanine alt_id: CHEBI:530334 def: "A member of the phthalocyanines that has formula C32H18N8." [] synonym: "29H,31H-Phthalocyanine" RELATED [KEGG COMPOUND:] synonym: "c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1" RELATED SMILES [ChEBI:] synonym: "C32H18N8" RELATED FORMULA [KEGG COMPOUND:] synonym: "ftalocianina" RELATED [ChEBI:] synonym: "InChI=1/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)/f/h33,36H/b37-25-,37-27-,38-26-,38-28-,39-29-,39-31-,40-30-,40-32-" RELATED InChI [ChEBI:] synonym: "InChIKey=IEQIEDJGQAUEQZ-RCMAVKPUDK" RELATED InChIKey [ChEBI:] synonym: "Phthalocyanin" RELATED [ChEBI:] synonym: "Phthalocyanine" EXACT [KEGG COMPOUND:] synonym: "phthalocyanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phthalozyanin" RELATED [ChEBI:] synonym: "Pigment blue 16" RELATED [KEGG COMPOUND:] xref: Beilstein:378323 "Beilstein Registry Number" xref: ChemIDplus:574-93-6 "CAS Registry Number" xref: Gmelin:100183 "Gmelin Registry Number" xref: KEGG COMPOUND:574-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C14077 "KEGG COMPOUND" xref: NIST Chemistry WebBook:574-93-6 "CAS Registry Number" is_a: CHEBI:35794 ! tetrapyrrole fundamental parent is_a: CHEBI:51580 ! phthalocyanines [Term] id: CHEBI:34928 name: poly(vinyl sulfate) is_a: CHEBI:29281 ! alkyl sulfate is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:3493 name: cefoperazone alt_id: CHEBI:258120 alt_id: CHEBI:530494 alt_id: CHEBI:600563 alt_id: CHEBI:608755 def: "A semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance." [] synonym: "(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [DrugBank:] synonym: "(6R,7R)-7-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Cefoperazone" EXACT [KEGG COMPOUND:] synonym: "cefoperazone" RELATED INN [ChemIDplus:] synonym: "cefoperazono" RELATED INN [ChemIDplus:] synonym: "cefoperazonum" RELATED INN [ChemIDplus:] synonym: "CPZ" RELATED [KEGG DRUG:] synonym: "InChI=1/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15?,16-,22-/m1/s1/f/h26-27,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=GCFBRXLSHGKWDP-RODLJQKADC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:62893-19-0 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: DrugBank:DB01329 "DrugBank" xref: KEGG COMPOUND:62893-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C06883 "KEGG COMPOUND" xref: KEGG DRUG:D07645 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:34932 name: prochlorperazine methanesulfonate def: "A methanesulfonate salt that has formula C20H24ClN3S.CH4O3S." [] synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].CS([O-])(=O)=O.CS([O-])(=O)=O.CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1" RELATED SMILES [ChEBI:] synonym: "C20H24ClN3S.CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)/fC20H24ClN3S.2CH3O3S.2H/q;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTOOUKJFDLARFG-QRPHVTPMCX" RELATED InChIKey [ChEBI:] synonym: "Prochlorperazine dimethanesulfonate" RELATED [ChemIDplus:] synonym: "Prochlorperazine mesilate" RELATED [KEGG COMPOUND:] synonym: "Prochlorperazine mesylate" RELATED [KEGG COMPOUND:] synonym: "Prochlorperazine methanesulfonate" EXACT [KEGG COMPOUND:] xref: ChemIDplus:51888-09-6 "CAS Registry Number" xref: DrugBank:DB00433 "DrugBank" xref: KEGG COMPOUND:C13524 "KEGG COMPOUND" xref: KEGG DRUG:D02022 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:8435 ! prochlorperazine [Term] id: CHEBI:34934 name: prometon def: "A methoxy-1,3,5-triazine herbicide that has formula C10H19N5O." [] synonym: "2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "2,4-bis(isopropylamino)-6-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "4,6-bis(isopropylamino)-2-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-methoxy-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-methoxy-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1nc(NC(C)C)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "Gesafram" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISEUFVQQFVOBCY-WYCIUFAECT" RELATED InChIKey [ChEBI:] synonym: "methoxypropazine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST Chemistry WebBook:] synonym: "Pramitol" RELATED [NIST Chemistry WebBook:] synonym: "Prometon" EXACT [KEGG COMPOUND:] synonym: "prometone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:613574 "Beilstein Registry Number" xref: Gmelin:1044586 "Gmelin Registry Number" xref: KEGG COMPOUND:1610-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C14186 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1610-18-0 "CAS Registry Number" is_a: CHEBI:38066 ! methoxy-1,3,5-triazine herbicide is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:34938 name: propoxur alt_id: CHEBI:543153 alt_id: CHEBI:567687 def: "A carbamate ester that has formula C11H15NO3." [] synonym: "2-(1-methylethoxy)phenyl methylcarbamate" RELATED [IUPAC:] synonym: "2-(propan-2-yloxy)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Isopropoxyphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "2-Isopropoxyphenyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "Aprocarb" RELATED [KEGG COMPOUND:] synonym: "Baygon" RELATED [ChemIDplus:] synonym: "C11H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccccc1OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISRUGXGCCGIOQO-XWKXFZRBCZ" RELATED InChIKey [ChEBI:] synonym: "Propoxur" EXACT [KEGG COMPOUND:] xref: ChemIDplus:114-26-1 "CAS Registry Number" xref: KEGG COMPOUND:114-26-1 "CAS Registry Number" xref: KEGG COMPOUND:C14334 "KEGG COMPOUND" xref: NIST Chemistry WebBook:114-26-1 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38547 ! 2-isopropoxyphenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:34939 name: prostaglandin D3 def: "A prostaglandins D that has formula C20H30O5." [] synonym: "(5Z,13E,15S,17Z)-9alpha,15-dihydroxy-11-oxoprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=ANOICLBSJIMQTA-XOBGYGJIDW" RELATED InChIKey [ChEBI:] synonym: "PGD3" RELATED [ChemIDplus:] synonym: "Prostaglandin D3" EXACT [KEGG COMPOUND:] xref: ChemIDplus:71902-47-1 "CAS Registry Number" xref: KEGG COMPOUND:C13802 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010142 "LIPID MAPS instance" is_a: CHEBI:26337 ! prostaglandins D [Term] id: CHEBI:34941 name: 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:37533 ! azo compound relationship: has_functional_parent CHEBI:18405 ! pyridoxal 5'-phosphate [Term] id: CHEBI:3495 name: ceforanide def: "A second-generation cephalosporin antibiotic with {[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and 2-(aminomethyl)phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is effective against many coliforms, including Escherichia coli, Klebsiella, Enterobacter and Proteus, and most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species." [] synonym: "(6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [DrugBank:] synonym: "7-[O-(aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid" RELATED [ChEBI:] synonym: "7beta-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid" RELATED [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H21N7O6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ceforanide" EXACT [KEGG COMPOUND:] synonym: "ceforanide" RELATED INN [ChemIDplus:] synonym: "ceforanido" RELATED INN [ChemIDplus:] synonym: "ceforanidum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1/f/h22,29,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLAYUXIURFNXPG-FTHPKKNZDD" RELATED InChIKey [ChEBI:] xref: Beilstein:5399626 "Beilstein Registry Number" xref: ChemIDplus:60925-61-3 "CAS Registry Number" xref: DrugBank:DB00923 "DrugBank" xref: KEGG COMPOUND:60925-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C06884 "KEGG COMPOUND" xref: KEGG DRUG:D00259 "KEGG DRUG" xref: Patent:BE837682 "Patent" xref: Patent:US4410522 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:34956 name: ruthenium red def: "A ruthenium coordination entity that has formula H42N14O2Ru3.6Cl." [] synonym: "[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N]([H])([H])[Ru](O[Ru]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H])(O[Ru]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[{Ru(NH3)5}(mu-O){Ru(NH3)4}(mu-O){Ru(NH3)5}]Cl6" RELATED [ChEBI:] synonym: "Cl6H42N14O2Ru3" RELATED FORMULA [ChEBI:] synonym: "H42N14O2Ru3.6Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/p-6/f6Cl.14H3N.2O.3Ru/h6*1h;;;;;;;;;;;;;;;;;;;/q6*-1;;;;;;;;;;;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OVAOYSCRHNSJJF-MKAGQKOJCD" RELATED InChIKey [ChEBI:] synonym: "Ruthenium red" EXACT [KEGG COMPOUND:] synonym: "tetradecaammine dioxotriruthenium hexachloride" RELATED [ChemIDplus:] synonym: "tetradecaammine-1kappa(5)N,2kappa(5)N,3kappa(4)N-di-mu-oxidotriruthenium hexachloride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:25125-46-6 "CAS Registry Number" xref: Gmelin:53071 "Gmelin Registry Number" xref: KEGG COMPOUND:25125-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C13932 "KEGG COMPOUND" is_a: CHEBI:35733 ! ruthenium coordination entity relationship: has_role CHEBI:38809 ! ryanodine receptor modulator [Term] id: CHEBI:3496 name: cefoselis is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:34976 name: simetryn def: "A methylthio-1,3,5-triazine herbicide that has formula C8H15N5S." [] synonym: "2,4-bis(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChemIDplus:] synonym: "2,4-bis(ethylamino)-6-methylthio-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "2-methylthio-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methylthio-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "C8H15N5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(NCC)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "Gy-Bon" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGLWZSOBALDPEK-XMBMESGPCK" RELATED InChIKey [ChEBI:] synonym: "N(2),N(4)-diethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "Simetryn" EXACT [KEGG COMPOUND:] xref: Beilstein:11728 "Beilstein Registry Number" xref: ChemIDplus:1014-70-6 "CAS Registry Number" xref: KEGG COMPOUND:1014-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C14457 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1014-70-6 "CAS Registry Number" is_a: CHEBI:38061 ! methylthio-1,3,5-triazine herbicide is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:34978 name: cloxacillin sodium monohydrate def: "A hydrate that has formula C19H17ClN3O5S.Na.H2O." [] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(C)onc3-c4ccccc4Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Bactopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "C19H17ClN3O5S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H19ClN3NaO6S" RELATED FORMULA [ChEBI:] synonym: "cloxacillin sodium hydrate" RELATED [KEGG DRUG:] synonym: "Cloxapen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1/fC19H17ClN3O5S.Na.H2O/h21H;;/q-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=KCUWTKOTPIUBRI-VATRBVNEDJ" RELATED InChIKey [ChEBI:] synonym: "sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium cloxacillin monohydrate" RELATED [KEGG COMPOUND:] synonym: "Tegopen" RELATED BRAND_NAME [KEGG DRUG:] xref: ChemIDplus:7081-44-9 "CAS Registry Number" xref: KEGG COMPOUND:7081-44-9 "CAS Registry Number" xref: KEGG COMPOUND:C14010 "KEGG COMPOUND" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51357 ! cloxacillin sodium [Term] id: CHEBI:3498 name: cefotaxime sodium alt_id: CHEBI:212665 def: "A cephalosporin sodium salt having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] synonym: "(+)-Cefotaxime sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N5NaO7S2" RELATED FORMULA [ChEBI:] synonym: "C16H16N5O7S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "Cefotaxime" RELATED [ChemIDplus:] synonym: "CTX" RELATED [KEGG DRUG:] synonym: "InChI=1/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1/fC16H16N5O7S2.Na/h19H,17H2;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AZZMGZXNTDTSME-PLEFILKZDN" RELATED InChIKey [ChEBI:] synonym: "sodium (6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium 7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)cephalosporanate" RELATED [ChemIDplus:] synonym: "Sodium cefotaxime" RELATED [ChemIDplus:] xref: Beilstein:8181277 "Beilstein Registry Number" xref: ChemIDplus:64485-93-4 "CAS Registry Number" xref: DrugBank:DB00493 "DrugBank" xref: Gmelin:1804247 "Gmelin Registry Number" xref: KEGG COMPOUND:64485-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C08113 "KEGG COMPOUND" xref: KEGG DRUG:64485-93-4 "CAS Registry Number" xref: KEGG DRUG:D00919 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:53670 ! cefotaxime(1-) [Term] id: CHEBI:3499 name: cefotetan alt_id: CHEBI:558729 def: "A semi-synthetic cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms." [] synonym: "(6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid" RELATED [ChemIDplus:] synonym: "(6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C17H17N7O8S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefotetan" EXACT [KEGG COMPOUND:] synonym: "cefotetan" RELATED INN [ChemIDplus:] synonym: "cefotetan" EXACT [ChEMBL:] synonym: "cefotetanum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1/f/h19,27,29H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SRZNHPXWXCNNDU-QLVVOTHLDC" RELATED InChIKey [ChEBI:] xref: Beilstein:5697364 "Beilstein Registry Number" xref: ChEMBL:17664321 "PubMed citation" xref: ChemIDplus:69712-56-7 "CAS Registry Number" xref: DrugBank:DB01330 "DrugBank" xref: KEGG COMPOUND:69712-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C06886 "KEGG COMPOUND" xref: KEGG DRUG:D00260 "KEGG DRUG" xref: Patent:DE2824559 "Patent" xref: Patent:US4263432 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:59358 ! cefotetan(2-) [Term] id: CHEBI:34991 name: 5,11,17,23-tetrasulfo-25,26,27,28-tetramethoxycalix[4]arene def: "A substituted calixarene that has formula C32H32O16S4." [] synonym: "25,26,27,28-tetramethoxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,11,17,23-Tetrasulfonato-25,26,27,28-tetramethoxy-calix(4)arene" RELATED [KEGG COMPOUND:] synonym: "C32H32O16S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S(O)(=O)=O)c5OC)S(O)(=O)=O)c4OC)S(O)(=O)=O)c3OC)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/f/h33,36,39,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=MAEQQHLPBNHRBX-KOERGIFACO" RELATED InChIKey [ChEBI:] synonym: "TS-TM-calix(4)arene" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C13704 "KEGG COMPOUND" is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:51200 ! substituted calixarene [Term] id: CHEBI:34993 name: talampicillin hydrochloride def: "A hydrochloride that has formula C24H23N3O6S.HCl." [] synonym: "[H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C24H23N3O6S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H24ClN3O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1/fC24H23N3O6S.Cl.H/h26H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAZSYTCTHYSIAO-JSEAGFMKDP" RELATED InChIKey [ChEBI:] synonym: "Talampicillin HCl" RELATED [ChemIDplus:] synonym: "Talampicillin hydrochloride" EXACT [KEGG COMPOUND:] xref: Beilstein:5403837 "Beilstein Registry Number" xref: KEGG COMPOUND:39878-70-1 "CAS Registry Number" xref: KEGG COMPOUND:C13978 "KEGG COMPOUND" xref: KEGG DRUG:D02201 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_functional_parent CHEBI:9391 ! talampicillin [Term] id: CHEBI:35005 name: tetrachlorvinphos def: "An alkenyl phosphate that has formula C10H9Cl4O4P." [] synonym: "(1Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C10H9Cl4O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(OC)O\\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl" RELATED SMILES [ChEBI:] synonym: "Gardona" RELATED [ChemIDplus:] synonym: "InChI=1/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=UBCKGWBNUIFUST-YHYXMXQVBP" RELATED InChIKey [ChEBI:] synonym: "Stirofos" RELATED [ChemIDplus:] synonym: "Stirophos" RELATED [ChemIDplus:] synonym: "Tetrachlorvinphos" EXACT [KEGG COMPOUND:] xref: Beilstein:1890909 "Beilstein Registry Number" xref: ChemIDplus:22248-79-9 "CAS Registry Number" xref: KEGG COMPOUND:22248-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C14513 "KEGG COMPOUND" is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:37494 ! alkenyl phosphate relationship: has_functional_parent CHEBI:38961 ! 1-phenylethenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:35008 name: tetralin def: "A 1,2,3,4-tetrahydronaphthalene that has formula C10H12." [] synonym: "1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-Tetrahydronaphthalene" RELATED [KEGG COMPOUND:] synonym: "benzocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "C10H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXWXQJXEFPUFDZ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "naphthalene 1,2,3,4-tetrahydride" RELATED [ChemIDplus:] synonym: "tetralene" RELATED [NIST Chemistry WebBook:] synonym: "Tetralin" EXACT [KEGG COMPOUND:] xref: Beilstein:1446407 "Beilstein Registry Number" xref: ChemIDplus:119-64-2 "CAS Registry Number" xref: Gmelin:3348 "Gmelin Registry Number" xref: KEGG COMPOUND:119-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C14114 "KEGG COMPOUND" xref: NIST Chemistry WebBook:119-64-2 "CAS Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon is_a: CHEBI:36786 ! 1,2,3,4-tetrahydronaphthalene relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:35009 name: tetrapentylammonium def: "A quaternary ammonium ion that has formula C20H44N." [] synonym: "C20H44N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[N+](CCCCC)(CCCCC)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSGYPDDPQRWPK-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N,N,N-tripentyl-1-pentanaminium" RELATED [ChemIDplus:] synonym: "N,N,N-tripentylpentanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapentylammonium" EXACT [IUPAC:] synonym: "Tetrapentylammonium" EXACT [KEGG COMPOUND:] synonym: "tetrapentylammonium ion" RELATED [ChemIDplus:] synonym: "tetrapentylazanium" RELATED [IUPAC:] xref: Beilstein:1777164 "Beilstein Registry Number" xref: ChemIDplus:15959-61-2 "CAS Registry Number" xref: Gmelin:335132 "Gmelin Registry Number" xref: KEGG COMPOUND:15959-61-2 "CAS Registry Number" xref: KEGG COMPOUND:C13815 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:35012 name: thiodiacetic acid def: "A dicarboxylic acid that has formula C4H6O4S." [] synonym: "(carboxymethylthio)acetic acid" RELATED [ChemIDplus:] synonym: "2,2'-thiobisacetic acid" RELATED [ChemIDplus:] synonym: "2,2'-thiodiacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-thiodiethanoic acid" RELATED [ChemIDplus:] synonym: "C4H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "dicarboxymethyl sulfide" RELATED [ChemIDplus:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVZICZIVKIMRNE-AOTPWWKUCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CSCC(O)=O" RELATED SMILES [ChEBI:] synonym: "thiodi(acetic acid)" RELATED [ChemIDplus:] synonym: "Thiodiacetic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:123-93-3 "CAS Registry Number" xref: ChemIDplus:1764392 "Beilstein Registry Number" xref: Gmelin:142189 "Gmelin Registry Number" xref: KEGG COMPOUND:123-93-3 "CAS Registry Number" xref: KEGG COMPOUND:C14872 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:35013 name: thiodiacetic acid sulfoxide is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:35813 ! sulfoxide [Term] id: CHEBI:35017 name: ticarcillin disodium def: "An organic sodium salt that has formula C15H14N2Na2O6S2." [] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c3ccsc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Aerugipen" RELATED BRAND_NAME [KEGG COMPOUND:] synonym: "C15H14N2Na2O6S2" RELATED FORMULA [ChEBI:] synonym: "C15H14N2O6S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "disodium (2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "disodium 6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1/fC15H14N2O6S2.2Na/h16H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBBCUBMBMZNEME-OPVSRILLDS" RELATED InChIKey [ChEBI:] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid disodium salt" RELATED [ChemIDplus:] synonym: "Ticar" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Ticarcillin disodium" EXACT [KEGG COMPOUND:] synonym: "ticarcillin sodium" RELATED [KEGG DRUG:] synonym: "Ticarpen" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:5722397 "Beilstein Registry Number" xref: ChemIDplus:4697-14-7 "CAS Registry Number" xref: KEGG COMPOUND:4697-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C14021 "KEGG COMPOUND" xref: KEGG DRUG:D02241 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51811 ! ticarcillin(2-) [Term] id: CHEBI:35019 name: tributyl phosphate def: "A trialkyl phosphate that has formula C12H27O4P." [] synonym: "Butyl phosphate" RELATED [ChemIDplus:] synonym: "C12H27O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOP(=O)(OCCCC)OCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=STCOOQWBFONSKY-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Phosphoric acid tri-n-butyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoric acid, tributyl ester" RELATED [ChemIDplus:] synonym: "TBP" RELATED [KEGG COMPOUND:] synonym: "Tri-n-butyl phosphate" RELATED [ChemIDplus:] synonym: "Tributyl phosphate" EXACT [KEGG COMPOUND:] synonym: "Tributyle (phosphate de)" RELATED [ChemIDplus:] synonym: "Tributylphosphat" RELATED [ChemIDplus:] synonym: "Tributylphosphate" RELATED [ChemIDplus:] xref: Beilstein:1710584 "Beilstein Registry Number" xref: ChemIDplus:126-73-8 "CAS Registry Number" xref: KEGG COMPOUND:126-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C14439 "KEGG COMPOUND" is_a: CHEBI:37562 ! trialkyl phosphate [Term] id: CHEBI:35026 name: triethylamine alt_id: CHEBI:147601 def: "A tertiary amine that has formula C6H15N." [] synonym: "(C2H5)3N" RELATED [NIST Chemistry WebBook:] synonym: "(diethylamino)ethane" RELATED [NIST Chemistry WebBook:] synonym: "C6H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMANZCXQSJIPKH-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "N,N,N-triethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Diethylethanamine" RELATED [KEGG COMPOUND:] synonym: "N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NEt3" RELATED [IUPAC:] synonym: "TEA" RELATED [ChemIDplus:] synonym: "TEN" RELATED [ChemIDplus:] synonym: "Triaethylamin" RELATED [ChEBI:] synonym: "Triethylamin" RELATED [ChEBI:] synonym: "Triethylamine" EXACT [KEGG COMPOUND:] xref: Beilstein:605283 "Beilstein Registry Number" xref: ChemIDplus:121-44-8 "CAS Registry Number" xref: Gmelin:2455 "Gmelin Registry Number" xref: KEGG COMPOUND:121-44-8 "CAS Registry Number" xref: KEGG COMPOUND:C14691 "KEGG COMPOUND" xref: NIST Chemistry WebBook:121-44-8 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:3503 name: cefpirome is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:37940 ! cyclopentapyridine is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:35030 name: trimipramine maleate def: "A maleate salt that has formula C20H26N2.C4H4O4." [] synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine (Z)-2-butenedioate (1:1)" RELATED [ChemIDplus:] synonym: "5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine maleate (1:1)" RELATED [ChemIDplus:] synonym: "5-[3-(dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepinium (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)\\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C20H26N2.C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H30N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/fC20H28N2.C4H2O4/h21-22H;/q+2;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YDGHCKHAXOUQOS-YAZDTWMHDO" RELATED InChIKey [ChEBI:] synonym: "Trimipramine maleate" EXACT [KEGG COMPOUND:] xref: Beilstein:6038607 "Beilstein Registry Number" xref: ChemIDplus:521-78-8 "CAS Registry Number" xref: KEGG COMPOUND:521-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C14029 "KEGG COMPOUND" xref: KEGG DRUG:D02408 "KEGG DRUG" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:30780 ! maleate(2-) relationship: has_part CHEBI:9738 ! trimipramine [Term] id: CHEBI:35032 name: trioxilin B3 def: "A trioxilin that has formula C20H34O5." [] synonym: "(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)[C@H](O)C(O)\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOHNIXDAQODZKP-FDVSRFJKDH" RELATED InChIKey [ChEBI:] synonym: "Trioxilin B3" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C14811 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03090004 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36201 ! trioxilin relationship: has_functional_parent CHEBI:36202 ! (5Z,8Z,14Z)-icosa-5,8,14-trienoic acid [Term] id: CHEBI:35033 name: triphenyl phosphate alt_id: CHEBI:615780 def: "An aryl phosphate that has formula C18H15O4P." [] synonym: "C18H15O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZZNDPSIHUTMOC-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3" RELATED SMILES [ChEBI:] synonym: "Phosphoric acid, triphenyl ester" RELATED [ChEBI:] synonym: "TPP" RELATED [ChemIDplus:] synonym: "Triphenoxyphosphine oxide" RELATED [ChemIDplus:] synonym: "Triphenyl phosphate" EXACT [KEGG COMPOUND:] synonym: "triphenyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Triphenylphosphate" RELATED [ChemIDplus:] xref: Beilstein:1888236 "Beilstein Registry Number" xref: ChemIDplus:115-86-6 "CAS Registry Number" xref: KEGG COMPOUND:115-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C14235 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-86-6 "CAS Registry Number" is_a: CHEBI:36943 ! aryl phosphate [Term] id: CHEBI:35035 name: triphenylsilanol alt_id: CHEBI:452730 synonym: "C18H16OSi" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxytriphenylsilane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=NLSXASIDNWDYMI-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "O[Si](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Si(OH)Ph3" RELATED [ChEBI:] synonym: "Triphenylhydroxysilane" RELATED [KEGG COMPOUND:] synonym: "Triphenylsilanol" EXACT [KEGG COMPOUND:] synonym: "triphenylsilanol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:985007 "Beilstein Registry Number" xref: ChemIDplus:791-31-1 "CAS Registry Number" xref: Gmelin:85787 "Gmelin Registry Number" xref: KEGG COMPOUND:791-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C14549 "KEGG COMPOUND" xref: NIST Chemistry WebBook:791-31-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:37173 ! silanol [Term] id: CHEBI:35037 name: tris(2-chloroethyl) phosphate def: "A trialkyl phosphate that has formula C6H12Cl3O4P." [] synonym: "C6H12Cl3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCOP(=O)(OCCCl)OCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HQUQLFOMPYWACS-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Phosphoric acid, tris(2-chloroethyl)ester" RELATED [ChemIDplus:] synonym: "Tri(2-chloroethyl) phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Tris(2-chloroethyl) orthophosphate" RELATED [ChemIDplus:] synonym: "tris(2-chloroethyl) phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tris(beta-chloroethyl) phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Tris(chloroethyl)phosphate" RELATED [ChemIDplus:] xref: Beilstein:1710938 "Beilstein Registry Number" xref: ChemIDplus:115-96-8 "CAS Registry Number" xref: KEGG COMPOUND:115-96-8 "CAS Registry Number" xref: KEGG COMPOUND:C14445 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-96-8 "CAS Registry Number" is_a: CHEBI:37562 ! trialkyl phosphate [Term] id: CHEBI:35038 name: tris(2-butoxyethyl) phosphate def: "A trialkyl phosphate that has formula C18H39O7P." [] synonym: "C18H39O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WTLBZVNBAKMVDP-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Phosphoric acid, tri-(2-butoxyethyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoric acid, tris(2-butoxyethyl) ester" RELATED [ChemIDplus:] synonym: "TBEP" RELATED [ChemIDplus:] synonym: "Tri(2-butoxyethyl) phosphate" RELATED [ChemIDplus:] synonym: "tris(2-butoxyethyl) phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tris(butoxyethyl)phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:1716010 "Beilstein Registry Number" xref: ChemIDplus:78-51-3 "CAS Registry Number" xref: KEGG COMPOUND:78-51-3 "CAS Registry Number" xref: KEGG COMPOUND:C14446 "KEGG COMPOUND" xref: NIST Chemistry WebBook:78-51-3 "CAS Registry Number" is_a: CHEBI:37562 ! trialkyl phosphate [Term] id: CHEBI:3504 name: cefpodoxime alt_id: CHEBI:417636 alt_id: CHEBI:606443 synonym: "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1/f/h18,23H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYUSVOMTXWRGEK-IXFSIYRGDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:33575 ! carboxylic acid relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35045 name: undec-10-enoic acid def: "An undecenoic acid that has formula C11H20O2." [] synonym: "10-hendecenoic acid" RELATED [ChemIDplus:] synonym: "10-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "10-undecylenic acid" RELATED [NIST Chemistry WebBook:] synonym: "9-undecylenic acid" RELATED [ChemIDplus:] synonym: "C11H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FRPZMMHWLSIFAZ-XWKXFZRBCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "omega-hendecenoic acid" RELATED [ChemIDplus:] synonym: "omega-undecenoic acid" RELATED [ChemIDplus:] synonym: "undec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "undecen-10-acid-1" RELATED [NIST Chemistry WebBook:] synonym: "Undecylenic acid" RELATED [KEGG COMPOUND:] xref: ChemIDplus:112-38-9 "CAS Registry Number" xref: ChemIDplus:1762631 "Beilstein Registry Number" xref: Gmelin:408390 "Gmelin Registry Number" xref: KEGG COMPOUND:112-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C13910 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030036 "LIPID MAPS instance" xref: NIST Chemistry WebBook:112-38-9 "CAS Registry Number" is_a: CHEBI:39448 ! undecenoic acid relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:35048 name: xylylcarb def: "A carbamate ester that has formula C10H13NO2." [] synonym: "3,4-Dimethylphenol methylcarbamate" RELATED [ChemIDplus:] synonym: "3,4-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dimethylphenyl methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "3,4-Dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,4-Xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccc(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYTPVNMWIZCG-WXRBYKJCCV" RELATED InChIKey [ChEBI:] synonym: "Meobal" RELATED [KEGG COMPOUND:] synonym: "Methylcarbamic acid 3,4-xylyl ester" RELATED [ChemIDplus:] synonym: "Xylylcarb" EXACT [KEGG COMPOUND:] xref: Beilstein:2047375 "Beilstein Registry Number" xref: ChemIDplus:2425-10-7 "CAS Registry Number" xref: KEGG COMPOUND:2425-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C14579 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2425-10-7 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:39839 ! 3,4-xylenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:350495 name: 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine alt_id: CHEBI:43678 is_a: CHEBI:26513 ! quinolines is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:3505 name: cefpodoxime proxetil def: "The 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis." [] synonym: "(RS)-1-((isopropoxycarbonyl)oxy)ethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)-2-((Z)-methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate" RELATED [ChemIDplus:] synonym: "1-{[(propan-2-yloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-{[(propan-2-yloxy)carbonyl]oxy}ethyl 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "C21H27N5O9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefpodoxime 1-(isopropyloxycarbonyloxy)ethyl ester" RELATED [ChEBI:] synonym: "InChI=1/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1/f/h24H,22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTINZAODLRIQIX-DWNPDFQGDP" RELATED InChIKey [ChEBI:] xref: Beilstein:8174918 "Beilstein Registry Number" xref: ChemIDplus:87239-81-4 "CAS Registry Number" xref: DrugBank:DB01416 "DrugBank" xref: KEGG COMPOUND:87239-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C08115 "KEGG COMPOUND" xref: KEGG DRUG:D00920 "KEGG DRUG" xref: Patent:EP49118 "Patent" xref: Patent:US4486425 "Patent" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:3504 ! cefpodoxime relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:35056 name: adenosine 5'-[alpha,beta-methylene]triphosphate def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." [] synonym: "5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-Methylene ATP" RELATED [KEGG COMPOUND:] synonym: "C11H18N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1/f/h19,21,23-24H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CAWZRIXWFRFUQB-ZJGQYESUDT" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C13740 "KEGG COMPOUND" is_a: CHEBI:37413 ! nucleoside triphosphate analogue [Term] id: CHEBI:3506 name: cefprozil def: "A semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H19N3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefprozil" EXACT [KEGG COMPOUND:] synonym: "Cefprozil anhydrous" RELATED [KEGG COMPOUND:] synonym: "cefprozilo" RELATED INN [ChemIDplus:] synonym: "cefprozilum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1/f/h20,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDLWHQDACQUCJR-UTNIVKLSDS" RELATED InChIKey [ChEBI:] xref: Beilstein:8167198 "Beilstein Registry Number" xref: ChemIDplus:92665-29-7 "CAS Registry Number" xref: DrugBank:DB01150 "DrugBank" xref: KEGG COMPOUND:92665-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C06888 "KEGG COMPOUND" xref: KEGG DRUG:D07651 "KEGG DRUG" xref: Patent:DE3402642 "Patent" xref: Patent:US4520022 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35063 name: alpha-zeacarotene def: "A cyclic carotene that has formula C40H58." [] synonym: "7',8'-dihydro-epsilon,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Zeacarotene" EXACT [KEGG COMPOUND:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=IGABZIVJSNQMPZ-FILYMEKXBA" RELATED InChIKey [ChEBI:] xref: Beilstein:2512967 "Beilstein Registry Number" xref: KEGG COMPOUND:50657-19-7 "CAS Registry Number" xref: KEGG COMPOUND:C14146 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070285 "LIPID MAPS instance" is_a: CHEBI:35163 ! cyclic carotene [Term] id: CHEBI:3507 name: cefsulodin def: "A pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic." [] synonym: "(6R,7R)-3-[(4-carbamoylpyridinium-1-yl)methyl]-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-3-(4-carbamoylpyridinium-1-yl)methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C22H20N4O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefsulodin" RELATED INN [ChemIDplus:] synonym: "Cefsulodin" EXACT [KEGG COMPOUND:] synonym: "cefsulodine" RELATED INN [ChemIDplus:] synonym: "cefsulodino" RELATED INN [ChemIDplus:] synonym: "cefsulodinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1/f/h24,32H,23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SYLKGLMBLAAGSC-JGXDCMIFDY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:62587-73-9 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG COMPOUND:62587-73-9 "CAS Registry Number" xref: KEGG COMPOUND:C11253 "KEGG COMPOUND" xref: KEGG DRUG:D07653 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:3508 name: ceftazidime alt_id: CHEBI:123481 alt_id: CHEBI:124805 alt_id: CHEBI:142091 alt_id: CHEBI:161682 alt_id: CHEBI:183679 alt_id: CHEBI:204054 alt_id: CHEBI:243818 alt_id: CHEBI:252286 alt_id: CHEBI:280760 alt_id: CHEBI:316595 alt_id: CHEBI:406111 alt_id: CHEBI:423623 alt_id: CHEBI:425316 alt_id: CHEBI:472379 alt_id: CHEBI:472537 alt_id: CHEBI:473952 alt_id: CHEBI:475128 alt_id: CHEBI:528511 alt_id: CHEBI:530249 alt_id: CHEBI:550814 alt_id: CHEBI:554577 alt_id: CHEBI:558167 alt_id: CHEBI:558675 alt_id: CHEBI:560307 alt_id: CHEBI:566766 alt_id: CHEBI:566784 alt_id: CHEBI:566804 alt_id: CHEBI:566893 alt_id: CHEBI:566894 alt_id: CHEBI:567279 alt_id: CHEBI:567365 alt_id: CHEBI:596438 alt_id: CHEBI:596900 alt_id: CHEBI:597012 alt_id: CHEBI:597059 alt_id: CHEBI:597061 alt_id: CHEBI:597289 alt_id: CHEBI:599821 alt_id: CHEBI:599984 alt_id: CHEBI:600101 alt_id: CHEBI:600167 alt_id: CHEBI:600308 alt_id: CHEBI:600517 alt_id: CHEBI:600746 alt_id: CHEBI:606483 alt_id: CHEBI:606921 alt_id: CHEBI:607820 alt_id: CHEBI:608328 alt_id: CHEBI:608332 alt_id: CHEBI:608461 alt_id: CHEBI:608617 alt_id: CHEBI:608825 alt_id: CHEBI:608827 alt_id: CHEBI:666929 def: "A cephalosporin compound having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C22H22N6O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CAZ" RELATED [KEGG DRUG:] synonym: "ceftazidima" RELATED INN [DrugBank:] synonym: "ceftazidime" RELATED INN [KEGG DRUG:] synonym: "Ceftazidime anhydrous" RELATED [ChemIDplus:] synonym: "ceftazidimum" RELATED INN [DrugBank:] synonym: "InChI=1/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1/f/h25,33H,23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ORFOPKXBNMVMKC-OFCFLKAKDM" RELATED InChIKey [ChEBI:] xref: Beilstein:5475149 "Beilstein Registry Number" xref: ChemIDplus:72558-82-8 "CAS Registry Number" xref: CiteXplore:12833570 "PubMed citation" xref: DrugBank:DB00438 "DrugBank" xref: KEGG COMPOUND:72558-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C06889 "KEGG COMPOUND" xref: KEGG DRUG:72558-82-8 "CAS Registry Number" xref: KEGG DRUG:D07654 "KEGG DRUG" xref: Patent:DE2921316 "Patent" xref: Patent:US4258041 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53676 ! ceftazidime(1-) [Term] id: CHEBI:35085 name: benzene-1-3-disulfonamide is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:3509 name: ceftazidime pentahydrate def: "A cephalosporin pentahydrate having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate pentahydrate" RELATED [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32N6O12S2" RELATED FORMULA [ChEBI:] synonym: "CAZ" RELATED [ChemIDplus:] synonym: "Ceftazidime" RELATED [KEGG DRUG:] synonym: "Ceftazidime hydrate" RELATED [KEGG DRUG:] synonym: "InChI=1/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1/f/h25,33H,23H2;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=NMVPEQXCMGEDNH-ZMECVTLFDC" RELATED InChIKey [ChEBI:] synonym: "O.O.O.O.O.[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6561390 "Beilstein Registry Number" xref: ChemIDplus:78439-06-2 "CAS Registry Number" xref: DrugBank:78439-06-2 "CAS Registry Number" xref: DrugBank:DB00438 "DrugBank" xref: KEGG DRUG:78439-06-2 "CAS Registry Number" xref: KEGG DRUG:D00921 "KEGG DRUG" xref: Patent:DE3037102 "Patent" xref: Patent:US4329453 "Patent" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:3508 ! ceftazidime [Term] id: CHEBI:35095 name: 4-(dimethylamino)benzenediazonium tetrafluoroborate def: "An organic salt that has formula C8H10BF4N3." [] synonym: "4-(dimethylamino)benzenediazonium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate" EXACT [IUPAC:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate(1-)" RELATED [ChemIDplus:] synonym: "4-diethylaminobenzenediazonium tetrafluoroborate" RELATED [ChemIDplus:] synonym: "4-dimethylaminobenzenediazonium fluoroborate" RELATED [ChemIDplus:] synonym: "C8H10BF4N3" RELATED FORMULA [ChEBI:] synonym: "DDF" RELATED [KEGG COMPOUND:] synonym: "F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLSVPEXDCDPIFD-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "p-N,N-(Dimethylamino)phenyldiazonium fluoroborate" RELATED [KEGG COMPOUND:] xref: Beilstein:3795896 "Beilstein Registry Number" xref: ChemIDplus:24564-52-1 "CAS Registry Number" xref: KEGG COMPOUND:24564-52-1 "CAS Registry Number" xref: KEGG COMPOUND:C13681 "KEGG COMPOUND" is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:38898 ! 4-(dimethylamino)benzenediazonium relationship: has_part CHEBI:38899 ! tetrafluoroborate(1-) [Term] id: CHEBI:35097 name: sec-butylbenzene alt_id: CHEBI:135370 def: "An alkylbenzene that has formula C10H14." [] synonym: "(1-Methylpropyl)benzene" RELATED [KEGG COMPOUND:] synonym: "2-Phenylbutane" RELATED [KEGG COMPOUND:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJMWRROPUADPEA-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "s-butylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "sec-butylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "sec-Butylbenzene" EXACT [KEGG COMPOUND:] synonym: "secondary butylbenzene" RELATED [ChemIDplus:] xref: ChemIDplus:135-98-8 "CAS Registry Number" xref: ChemIDplus:1903902 "Beilstein Registry Number" xref: Gmelin:261109 "Gmelin Registry Number" xref: KEGG COMPOUND:135-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C14142 "KEGG COMPOUND" xref: NIST Chemistry WebBook:135-98-8 "CAS Registry Number" is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:35098 name: sn-caldarchaeo-1-phosphoethanolamine is_a: CHEBI:37814 ! dialkylglycerophosphoethanolamine relationship: has_functional_parent CHEBI:34606 ! caldarchaeol [Term] id: CHEBI:35099 name: sn-caldito-1-phosphoethanolamine is_a: CHEBI:37814 ! dialkylglycerophosphoethanolamine [Term] id: CHEBI:3510 name: ceftibuten alt_id: CHEBI:417466 alt_id: CHEBI:554578 def: "A third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections." [] synonym: "(+)-(6R,7R)-7-((Z)-2-(2-amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid" RELATED [COMe:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C15H14N4O6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ceftibuten" RELATED INN [ChemIDplus:] synonym: "ceftibutene" RELATED INN [ChemIDplus:] synonym: "ceftibuteno" RELATED INN [ChemIDplus:] synonym: "ceftibutenum" RELATED INN [ChemIDplus:] synonym: "cis-ceftibuten" RELATED [ChemIDplus:] synonym: "InChI=1/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1/f/h18,20,24H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNJFKXSSGBWRBZ-OFATYZIBDS" RELATED InChIKey [ChEBI:] xref: Beilstein:5892046 "Beilstein Registry Number" xref: ChemIDplus:97519-39-6 "CAS Registry Number" xref: DrugBank:DB01415 "DrugBank" xref: KEGG COMPOUND:97519-39-6 "CAS Registry Number" xref: KEGG COMPOUND:C08117 "KEGG COMPOUND" xref: KEGG DRUG:D00922 "KEGG DRUG" xref: Patent:EP136721 "Patent" xref: Patent:US4634697 "Patent" is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35101 name: trans-stilben-4-ol alt_id: CHEBI:428214 def: "A stilben-4-ol that has formula C14H12O." [] synonym: "(E)-4-hydroxystilbene" RELATED [ChEBI:] synonym: "(E)-4-Stilbenol" RELATED [KEGG COMPOUND:] synonym: "4-[(E)-2-phenylethenyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(E)-2-phenylvinyl]phenol" RELATED [IUPAC:] synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=QVLMUEOXQBUPAH-VOTSOKGWBS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "p-styrylphenol" RELATED [ChemIDplus:] synonym: "trans-4-Hydroxystilbene" RELATED [KEGG COMPOUND:] xref: Beilstein:2045489 "Beilstein Registry Number" xref: ChemIDplus:6554-98-9 "CAS Registry Number" xref: Gmelin:2148597 "Gmelin Registry Number" xref: KEGG COMPOUND:6554-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C14763 "KEGG COMPOUND" is_a: CHEBI:36664 ! stilben-4-ol relationship: has_parent_hydride CHEBI:36007 ! trans-stilbene [Term] id: CHEBI:35102 name: beryllium dihydroxide def: "A beryllium hydroxide that has formula BeH2O2." [] synonym: "[Be++].[OH-].[OH-]" RELATED SMILES [ChEBI:] synonym: "Be(OH)2" RELATED [IUPAC:] synonym: "BeH2O2" RELATED FORMULA [ChEBI:] synonym: "beryllium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "beryllium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be.2H2O/h;2*1H2/q+2;;/p-2/fBe.2HO/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJWIROQQFWMMK-DLMIGKLRCF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13327-32-7 "CAS Registry Number" xref: Gmelin:1024 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13327-32-7 "CAS Registry Number" is_a: CHEBI:35151 ! beryllium hydroxide [Term] id: CHEBI:35103 name: beryllium monohydroxide def: "A beryllium hydroxide that has formula BeHO." [] synonym: "[Be]O" RELATED SMILES [ChEBI:] synonym: "BeHO" RELATED FORMULA [ChEBI:] synonym: "BeOH" RELATED [IUPAC:] synonym: "beryllium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "beryllium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be.H2O/h;1H2/q+1;/p-1/fBe.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTIMETPJOMYPHC-PGSSMQOHCU" RELATED InChIKey [ChEBI:] xref: Gmelin:100404 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20768-68-7 "CAS Registry Number" is_a: CHEBI:35151 ! beryllium hydroxide [Term] id: CHEBI:35104 name: strontium(2+) alt_id: CHEBI:33514 alt_id: CHEBI:34982 alt_id: CHEBI:49891 def: "A strontium cation that has formula Sr." [] synonym: "[Sr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sr/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PWYYWQHXAPXYMF-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Sr" RELATED FORMULA [KEGG COMPOUND:] synonym: "Sr(2+)" RELATED [IUPAC:] synonym: "Sr2+" RELATED [KEGG COMPOUND:] synonym: "Strontium" RELATED [KEGG COMPOUND:] synonym: "STRONTIUM ION" RELATED [PDBeChem:] synonym: "strontium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(II) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:22537-39-9 "CAS Registry Number" xref: Gmelin:6868 "Gmelin Registry Number" xref: KEGG COMPOUND:C13884 "KEGG COMPOUND" xref: NIST Chemistry WebBook:22537-39-9 "CAS Registry Number" xref: PDBeChem:SR "PDBeChem" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:39129 ! strontium cation [Term] id: CHEBI:35105 name: strontium dihydroxide def: "A strontium hydroxide that has formula H2O2Sr." [] synonym: "[OH-].[OH-].[Sr++]" RELATED SMILES [ChEBI:] synonym: "H2O2Sr" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2H2O.Sr/h2*1H2;/q;;+2/p-2/f2HO.Sr/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=UUCCCPNEFXQJEL-HRZUOTDRCJ" RELATED InChIKey [ChEBI:] synonym: "Sr(OH)2" RELATED [IUPAC:] synonym: "strontium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "strontium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:18480-07-4 "CAS Registry Number" xref: Gmelin:847042 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18480-07-4 "CAS Registry Number" is_a: CHEBI:35153 ! strontium hydroxide [Term] id: CHEBI:35106 name: nitrogen hydride synonym: "nitrogen hydrides" RELATED [ChEBI:] is_a: CHEBI:35881 ! pnictogen hydride is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:35107 name: azane def: "Saturated acyclic nitrogen hydrides having the general formula NnHn+2." [] synonym: "azanes" RELATED [ChEBI:] is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:35108 name: triatomic nitrogen synonym: "N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 ! elemental nitrogen [Term] id: CHEBI:35109 name: strontium monohydroxide def: "A strontium hydroxide that has formula HOSr." [] synonym: "HOSr" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/H2O.Sr/h1H2;/q;+1/p-1/fHO.Sr/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HGDJQLJUGUXYKQ-UYBJUKMZCK" RELATED InChIKey [ChEBI:] synonym: "O[Sr]" RELATED SMILES [ChEBI:] synonym: "SrOH" RELATED [IUPAC:] synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "strontium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:100506 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12141-14-9 "CAS Registry Number" is_a: CHEBI:35153 ! strontium hydroxide [Term] id: CHEBI:35110 name: magnesium monohydroxide def: "A magnesium hydroxide that has formula HMgO." [] synonym: "HMgO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/Mg.H2O/h;1H2/q+1;/p-1/fMg.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNYOJUYSNFGNDV-WNKSFITPCY" RELATED InChIKey [ChEBI:] synonym: "magnesium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "magnesium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "MgOH" RELATED [IUPAC:] synonym: "O[Mg]" RELATED SMILES [ChEBI:] xref: Gmelin:100396 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12141-11-6 "CAS Registry Number" is_a: CHEBI:35149 ! magnesium hydroxide [Term] id: CHEBI:35111 name: calcium monohydroxide def: "A calcium hydroxide that has formula HCaO." [] synonym: "calcium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "calcium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CaOH" RELATED [IUPAC:] synonym: "HCaO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/Ca.H2O/h;1H2/q+1;/p-1/fCa.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIZFHUJKFSNWKO-MQTNIZQACO" RELATED InChIKey [ChEBI:] synonym: "O[Ca]" RELATED SMILES [ChEBI:] xref: Gmelin:100427 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12177-67-2 "CAS Registry Number" is_a: CHEBI:35150 ! calcium hydroxide [Term] id: CHEBI:35112 name: barium monohydroxide def: "A barium hydroxide that has formula BaHO." [] synonym: "BaHO" RELATED FORMULA [ChEBI:] synonym: "BaOH" RELATED [IUPAC:] synonym: "barium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "barium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ba.H2O/h;1H2/q+1;/p-1/fBa.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVYYDFCVPLFOKV-OTLFJNJDCG" RELATED InChIKey [ChEBI:] synonym: "O[Ba]" RELATED SMILES [ChEBI:] xref: Gmelin:100605 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12009-08-4 "CAS Registry Number" is_a: CHEBI:35152 ! barium hydroxide [Term] id: CHEBI:35113 name: elemental mercury is_a: CHEBI:25196 ! mercury molecular entity [Term] id: CHEBI:35114 name: 3-isopropylmalic acid def: "A 2-hydroxydicarboxylic acid that has formula C7H12O5." [] synonym: "2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "3-carboxy-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-FLKJISBTCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:15592 ! 3-isopropylmalate(2-) [Term] id: CHEBI:35115 name: elemental manganese is_a: CHEBI:25154 ! manganese molecular entity [Term] id: CHEBI:35116 name: manganese oxoacid synonym: "manganese oxoacid" EXACT [ChEBI:] synonym: "manganese oxoacids" RELATED [ChEBI:] is_a: CHEBI:35117 ! manganese coordination entity [Term] id: CHEBI:35117 name: manganese coordination entity synonym: "manganese coordination compounds" RELATED [ChEBI:] synonym: "manganese coordination entities" RELATED [ChEBI:] synonym: "manganese coordination entity" EXACT [ChEBI:] is_a: CHEBI:25154 ! manganese molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35118 name: manganese oxoanion synonym: "manganese oxoanion" EXACT [ChEBI:] synonym: "manganese oxoanions" RELATED [ChEBI:] is_a: CHEBI:35117 ! manganese coordination entity is_a: CHEBI:35405 ! transition element oxoanion [Term] id: CHEBI:35119 name: manganic acid def: "A manganese oxoacid that has formula H2MnO4." [] synonym: "[H]O[Mn](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[MnO2(OH)2]" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidomanganese" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MnO4" RELATED [IUPAC:] synonym: "H2MnO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/fMn.2HO.2O/h;2*1h;;/qm;2*-1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=CVMIVKAWUQZOBP-GYBDKWPMCB" RELATED InChIKey [ChEBI:] synonym: "manganic acid" EXACT [IUPAC:] synonym: "manganic(VI) acid" RELATED [ChEBI:] synonym: "Mangansaeure" RELATED [ChEBI:] synonym: "tetraoxomanganic(2-) acid" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:277885 "Gmelin Registry Number" is_a: CHEBI:35116 ! manganese oxoacid relationship: is_conjugate_acid_of CHEBI:35123 ! hydrogen manganate [Term] id: CHEBI:3512 name: ceftizoxime sodium def: "The sodium salt of ceftizoxime." [] synonym: "[Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C13H12N5NaO5S2" RELATED FORMULA [ChEBI:] synonym: "C13H12N5O5S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ceftizoxim-natrium" RELATED [ChemIDplus:] synonym: "Ceftizoxime sodium" EXACT [KEGG COMPOUND:] synonym: "CZX" RELATED [KEGG DRUG:] synonym: "InChI=1/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1/fC13H12N5O5S2.Na/h16H,14H2;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ADLFUPFRVXCDMO-RKQLQJPLDA" RELATED InChIKey [ChEBI:] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8464032 "Beilstein Registry Number" xref: ChemIDplus:68401-82-1 "CAS Registry Number" xref: KEGG COMPOUND:68401-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C08118 "KEGG COMPOUND" xref: KEGG DRUG:D00923 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:55498 ! ceftizoxime(1-) [Term] id: CHEBI:35121 name: (2R,3S)-3-isopropylmalate(2-) alt_id: CHEBI:1565 alt_id: CHEBI:35120 def: "A 3-isopropylmalate(2-) that has formula C7H10O5." [] synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:] synonym: "(2R,3S)-3-Isopropylmalate" RELATED [KEGG COMPOUND:] synonym: "2-D-threo-Hydroxy-3-carboxy-isocaproate" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1/fC7H10O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-SZZLHTBIDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04411 "KEGG COMPOUND" is_a: CHEBI:15592 ! 3-isopropylmalate(2-) relationship: is_conjugate_base_of CHEBI:43468 ! (2R,3S)-3-isopropylmalic acid [Term] id: CHEBI:35123 name: hydrogen manganate synonym: "[H]O[Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NQNFPAGRZQMGFB-XLIIDUSNCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:35118 ! manganese oxoanion relationship: is_conjugate_acid_of CHEBI:25152 ! manganate relationship: is_conjugate_base_of CHEBI:35119 ! manganic acid [Term] id: CHEBI:35124 name: permanganic acid def: "A manganese oxoacid that has formula HMnO4." [] synonym: "[H]O[Mn](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "[MnO3(OH)]" RELATED [IUPAC:] synonym: "HMnO4" RELATED [IUPAC:] synonym: "HMnO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidomanganese" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJBYBXHCMWGGRR-DEUPBNBQCG" RELATED InChIKey [ChEBI:] synonym: "Mangan(VII)-saeure" RELATED [ChEBI:] synonym: "manganic(VII) acid" RELATED [ChEBI:] synonym: "permanganic acid" EXACT [IUPAC:] synonym: "Permangansaeure" RELATED [ChEBI:] synonym: "tetraoxomanganic(1-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Uebermangansaeure" RELATED [ChEBI:] xref: ChemIDplus:13465-41-3 "CAS Registry Number" xref: Gmelin:25981 "Gmelin Registry Number" is_a: CHEBI:35116 ! manganese oxoacid relationship: is_conjugate_acid_of CHEBI:25939 ! permanganate [Term] id: CHEBI:35125 name: hypomanganic acid def: "A manganese oxoacid that has formula H3MnO4." [] synonym: "[H]O[Mn](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[MnO(OH)3]" RELATED [IUPAC:] synonym: "H3MnO4" RELATED [IUPAC:] synonym: "H3MnO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Mn.3H2O.O/h;3*1H2;/q+3;;;;/p-3/fMn.3HO.O/h;3*1h;/qm;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=LVCIDEMNVARSJY-TVOLDHEQCP" RELATED InChIKey [ChEBI:] synonym: "manganic(V) acid" RELATED [ChEBI:] synonym: "tetraoxomanganic(3-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidomanganese" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:277887 "Gmelin Registry Number" is_a: CHEBI:35116 ! manganese oxoacid relationship: is_conjugate_acid_of CHEBI:35126 ! dihydroxidodioxidomanganate(1-) [Term] id: CHEBI:35126 name: dihydroxidodioxidomanganate(1-) def: "A manganese oxoanion that has formula H2MnO4." [] synonym: "[H]O[Mn]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[MnO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidomanganate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MnO4" RELATED FORMULA [ChEBI:] synonym: "H2MnO4(-)" RELATED [IUPAC:] synonym: "InChI=1/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;-1/p-2/fMn.2HO.2O/h;2*1h;;/qm;2*-1;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VTINEGZUBCMJDR-WSDCGFLDCP" RELATED InChIKey [ChEBI:] xref: Gmelin:277886 "Gmelin Registry Number" is_a: CHEBI:35118 ! manganese oxoanion relationship: is_conjugate_acid_of CHEBI:35127 ! hydroxidotrioxidomanganate(2-) relationship: is_conjugate_base_of CHEBI:35125 ! hypomanganic acid [Term] id: CHEBI:35127 name: hydroxidotrioxidomanganate(2-) def: "A manganese oxoanion that has formula HMnO4." [] synonym: "[H]O[Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[MnO3(OH)](2-)" RELATED [IUPAC:] synonym: "HMnO3(2-)" RELATED [IUPAC:] synonym: "HMnO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen(tetraoxidomanganate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;2*-1/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=QJZDFHKXMSLDAO-GRYMSWLYCX" RELATED InChIKey [ChEBI:] xref: Gmelin:277883 "Gmelin Registry Number" is_a: CHEBI:35118 ! manganese oxoanion relationship: is_conjugate_acid_of CHEBI:29244 ! hypomanganate relationship: is_conjugate_base_of CHEBI:35126 ! dihydroxidodioxidomanganate(1-) [Term] id: CHEBI:35128 name: (2S)-2-isopropylmalic acid def: "A 2-isopropylmalic acid that has formula C7H12O5." [] synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-hydroxy-2-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "(3S)-3-carboxy-3-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "(3S)-3-carboxy-3-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-BRQQUFLIDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02504 "KEGG COMPOUND" is_a: CHEBI:28635 ! 2-isopropylmalic acid relationship: is_conjugate_acid_of CHEBI:1178 ! (2S)-2-isopropylmalate(2-) [Term] id: CHEBI:351289 name: 3-\{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide S,S-dioxide alt_id: CHEBI:44367 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:38038 ! sulfuric amide is_a: CHEBI:46949 ! thiadiazepane is_a: CHEBI:46950 ! sultam [Term] id: CHEBI:35129 name: 2-isopropylmalate(2-) synonym: "2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-isopropylsuccinate" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxy-4-methylpentanoate" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxyisocaproate" RELATED [ChEBI:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/fC7H10O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BITYXLXUCSKTJS-XCBOGMRZCA" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:28635 ! 2-isopropylmalic acid [Term] id: CHEBI:35131 name: aldose phosphate synonym: "aldose phosphates" RELATED [ChEBI:] is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:35132 name: ketose phosphate synonym: "ketose phosphate" EXACT [ChEBI:] synonym: "ketose phosphates" RELATED [ChEBI:] is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:35133 name: ketoheptose phosphate alt_id: CHEBI:24524 alt_id: CHEBI:24968 synonym: "ketoheptose phosphate" EXACT [ChEBI:] synonym: "ketoheptose phosphates" RELATED [ChEBI:] is_a: CHEBI:35132 ! ketose phosphate [Term] id: CHEBI:35134 name: metalloprotein synonym: "metalloprotein" EXACT [COMe:] synonym: "metalloproteine" RELATED [ChEBI:] synonym: "metalloproteins" RELATED [ChEBI:] xref: COMe:PRX000002 "COMe" is_a: CHEBI:33837 ! conjugated protein [Term] id: CHEBI:35135 name: iron-sulfur protein def: "A protein in which iron is coordinated with cysteine sulfur and also with inorganic sulfur." [] synonym: "Fe-S protein" RELATED [ChEBI:] synonym: "Fe-S proteins" RELATED [ChEBI:] synonym: "iron-sulfur proteins" EXACT IUPAC_NAME [IUPAC:] synonym: "iron-sulphur protein" RELATED [COMe:] xref: COMe:PRX000007 "COMe" is_a: CHEBI:35136 ! iron protein relationship: has_part CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:351351 name: 6-chlorotrimethoprim def: "A derivative of trimethoprim carrying a 6-chloro substituent." [] synonym: "6-chloro trimethoprim" RELATED [ChEBI:] synonym: "6-chloro-5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-TMP" RELATED [ChEBI:] synonym: "C14H17ClN4O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)/f/h16-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGDSWAFBFCKSIU-KARVIEMNCB" RELATED InChIKey [ChEBI:] xref: Beilstein:762093 "Beilstein Registry Number" xref: CiteXplore:3377143 "PubMed citation" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:45924 ! trimethoprim [Term] id: CHEBI:35136 name: iron protein synonym: "iron protein" EXACT [COMe:] synonym: "iron proteins" RELATED [ChEBI:] synonym: "iron-containing proteins" RELATED [ChEBI:] xref: COMe:PRX000004 "COMe" is_a: CHEBI:35134 ! metalloprotein [Term] id: CHEBI:35137 name: hemoprotein def: "Conjugated proteins containing heme as the prosthetic group." [] synonym: "haem protein" RELATED [COMe:] synonym: "haemoprotein" RELATED [ChEBI:] synonym: "Haemoprotein" RELATED [ChEBI:] synonym: "Haemprotein" RELATED [ChEBI:] synonym: "heme protein" RELATED [ChEBI:] synonym: "hemeproteins" RELATED [IUBMB:] synonym: "hemoprotein" EXACT [ChEBI:] synonym: "hemoproteins" RELATED [ChEBI:] xref: COMe:PRX000008 "COMe" is_a: CHEBI:35136 ! iron protein relationship: has_part CHEBI:30413 ! heme [Term] id: CHEBI:35138 name: aldotetrose phosphate synonym: "aldotetrose phosphate" EXACT [ChEBI:] synonym: "aldotetrose phosphates" RELATED [ChEBI:] is_a: CHEBI:35131 ! aldose phosphate [Term] id: CHEBI:35139 name: uronic acid phosphate synonym: "uronic acid phosphate" EXACT [ChEBI:] synonym: "uronic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:35142 name: aldotriose phosphate synonym: "aldotriose phosphate" EXACT [ChEBI:] synonym: "aldotriose phosphates" RELATED [ChEBI:] is_a: CHEBI:35131 ! aldose phosphate [Term] id: CHEBI:35143 name: hemoglobin synonym: "haemoglobin" RELATED [ChEBI:] synonym: "hemoglobin" EXACT [ChEBI:] synonym: "vertebrate haemoglobin" RELATED [COMe:] xref: COMe:PRX000321 "COMe" is_a: CHEBI:5386 ! globin [Term] id: CHEBI:35144 name: leghemoglobin def: "Any of the family of hemoglobin-like proteins first identified in root nodules of leguminous plants." [] synonym: "leghaemoglobin" RELATED [ChEBI:] synonym: "leghemoglobin" EXACT [ChEBI:] synonym: "symbiotic plant globin" RELATED [COMe:] xref: COMe:PRX000320 "COMe" is_a: CHEBI:5386 ! globin [Term] id: CHEBI:35145 name: D-glucuronic acid 1-phosphate def: "An uronic acid phosphate that has formula C6H11O10P." [] synonym: "1-O-phosphono-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6?/m0/s1/f/h10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AIQDYKMWENWVQJ-XGWVEQMSDE" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35139 ! uronic acid phosphate relationship: has_functional_parent CHEBI:4178 ! D-glucuronic acid relationship: is_conjugate_acid_of CHEBI:28547 ! D-glucuronate 1-phosphate [Term] id: CHEBI:35146 name: (S)-3-methyl-2-oxopentanoate alt_id: CHEBI:10888 alt_id: CHEBI:11049 alt_id: CHEBI:18568 alt_id: CHEBI:18755 def: "A 3-methyl-2-oxopentanoate that has formula C6H9O3." [] synonym: "(3S)-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-Methyl-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1/fC6H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-XAMMVCMNDU" RELATED InChIKey [ChEBI:] xref: Beilstein:3904283 "Beilstein Registry Number" xref: ChEBI:C00671 "KEGG COMPOUND" is_a: CHEBI:28654 ! 3-methyl-2-oxopentanoate relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:15614 ! (S)-3-methyl-2-oxopentanoic acid [Term] id: CHEBI:35147 name: (6'R)-beta,epsilon-carotene def: "An alpha-carotene that has formula C40H56." [] synonym: "(+)-alpha-carotene" RELATED [ChemIDplus:] synonym: "(6'R)-beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-carotene (natural)" RELATED [ChemIDplus:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANVAOWXLWRTKGA-NTXLUARGBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2067409 "Beilstein Registry Number" xref: ChemIDplus:7488-99-5 "CAS Registry Number" xref: LIPID MAPS:LMPR01070011 "LIPID MAPS instance" is_a: CHEBI:28425 ! alpha-carotene relationship: is_enantiomer_of CHEBI:35148 ! (6'S)-beta,epsilon-carotene [Term] id: CHEBI:35148 name: (6'S)-beta,epsilon-carotene def: "An alpha-carotene that has formula C40H56." [] synonym: "(6'S)-beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANVAOWXLWRTKGA-QTRZAOAUBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2682045 "Beilstein Registry Number" is_a: CHEBI:28425 ! alpha-carotene relationship: is_enantiomer_of CHEBI:35147 ! (6'R)-beta,epsilon-carotene [Term] id: CHEBI:35149 name: magnesium hydroxide synonym: "magnesium hydroxides" RELATED [ChEBI:] is_a: CHEBI:25108 ! magnesium molecular entity is_a: CHEBI:33989 ! alkaline earth hydroxide [Term] id: CHEBI:3515 name: cefuroxime alt_id: CHEBI:471655 alt_id: CHEBI:606475 def: "A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain." [] synonym: "(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "3-[(carbamoyloxy)methyl]-7beta-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1ccco1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H16N4O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefuroxime" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1/f/h18,23H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JFPVXVDWJQMJEE-FLSWJVNSDK" RELATED InChIKey [ChEBI:] xref: CiteXplore:12833570 "PubMed citation" xref: KEGG COMPOUND:55268-75-2 "CAS Registry Number" xref: KEGG COMPOUND:C06894 "KEGG COMPOUND" xref: KEGG DRUG:D00262 "KEGG DRUG" is_a: CHEBI:28084 ! 3-(carbamoyloxymethyl)cephalosporin [Term] id: CHEBI:35150 name: calcium hydroxide synonym: "calcium hydroxides" RELATED [ChEBI:] is_a: CHEBI:22985 ! calcium molecular entity is_a: CHEBI:33989 ! alkaline earth hydroxide [Term] id: CHEBI:35151 name: beryllium hydroxide synonym: "beryllium hydroxides" RELATED [ChEBI:] is_a: CHEBI:33989 ! alkaline earth hydroxide [Term] id: CHEBI:35152 name: barium hydroxide synonym: "barium hydroxides" RELATED [ChEBI:] is_a: CHEBI:33989 ! alkaline earth hydroxide [Term] id: CHEBI:35153 name: strontium hydroxide synonym: "strontium hydroxides" RELATED [ChEBI:] is_a: CHEBI:33989 ! alkaline earth hydroxide is_a: CHEBI:37131 ! strontium molecular entity [Term] id: CHEBI:35154 name: manganese(0) def: "An elemental manganese that has formula Mn." [] synonym: "[Mn]" RELATED SMILES [ChEBI:] synonym: "colloidal manganese" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Mn" RELATED InChI [ChEBI:] synonym: "InChIKey=PWHULOQIROXLJO-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "manganese" RELATED [IUPAC:] synonym: "manganese(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "Mn(0)" RELATED [ChEBI:] synonym: "Mnn" RELATED [IUPAC:] xref: NIST Chemistry WebBook:7439-96-5 "CAS Registry Number" is_a: CHEBI:35115 ! elemental manganese [Term] id: CHEBI:35155 name: elemental calcium is_a: CHEBI:22985 ! calcium molecular entity [Term] id: CHEBI:35156 name: calcium salt synonym: "calcium salts" RELATED [ChEBI:] synonym: "Kalziumsalz" RELATED [ChEBI:] synonym: "Kalziumsalze" RELATED [ChEBI:] is_a: CHEBI:22985 ! calcium molecular entity is_a: CHEBI:36364 ! alkaline earth salt [Term] id: CHEBI:35157 name: aldoheptose phosphate synonym: "aldoheptose phosphate" EXACT [ChEBI:] synonym: "aldoheptose phosphates" RELATED [ChEBI:] is_a: CHEBI:35131 ! aldose phosphate [Term] id: CHEBI:35158 name: ribose bisphosphate synonym: "ribose bisphosphate" EXACT [ChEBI:] synonym: "ribose bisphosphates" RELATED [ChEBI:] is_a: CHEBI:26562 ! ribose phosphate [Term] id: CHEBI:35159 name: ribose monophosphate synonym: "ribose monophosphate" EXACT [ChEBI:] synonym: "ribose monophosphates" RELATED [ChEBI:] is_a: CHEBI:26562 ! ribose phosphate [Term] id: CHEBI:35160 name: phosphomethylribose synonym: "phosphomethylribose" EXACT [ChEBI:] synonym: "phosphomethylriboses" RELATED [ChEBI:] is_a: CHEBI:26562 ! ribose phosphate [Term] id: CHEBI:35161 name: deoxyketopentose phosphate synonym: "deoxyketopentose phosphate" EXACT [ChEBI:] synonym: "deoxyketopentose phosphates" RELATED [ChEBI:] is_a: CHEBI:23639 ! deoxy sugar [Term] id: CHEBI:35162 name: acyclic carotene synonym: "acyclic carotene" EXACT [ChEBI:] synonym: "acyclic carotenes" RELATED [ChEBI:] is_a: CHEBI:23042 ! carotene [Term] id: CHEBI:35163 name: cyclic carotene synonym: "cyclic carotene" EXACT [ChEBI:] synonym: "cyclic carotenes" RELATED [ChEBI:] is_a: CHEBI:23042 ! carotene [Term] id: CHEBI:35164 name: 2,4'-dihydroxyacetophenone alt_id: CHEBI:11433 alt_id: CHEBI:31127 synonym: "2,4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:] synonym: "2-hydroxy-1-(4-hydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenacyl alcohol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLAKIAVEMQMVBT-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:1941305 "Beilstein Registry Number" xref: KEGG COMPOUND:5706-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C13635 "KEGG COMPOUND" is_a: CHEBI:23776 ! dihydroxyacetophenone [Term] id: CHEBI:35165 name: 15-cis-phytofluene def: "A phytofluene that has formula C40H62." [] synonym: "(12E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:] synonym: "15-cis-7,8,11,12,7',8'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H62" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVSVTCFNLSGAMM-DGFSHVNOBD" RELATED InChIKey [ChEBI:] synonym: "phytofluene" RELATED [IUPAC:] xref: Beilstein:1730154 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070084 "LIPID MAPS instance" is_a: CHEBI:26120 ! phytofluene [Term] id: CHEBI:35166 name: vanadium coordination entity synonym: "vanadium coordination compounds" RELATED [ChEBI:] synonym: "vanadium coordination entities" RELATED [ChEBI:] synonym: "vanadium coordination entity" EXACT [ChEBI:] is_a: CHEBI:27275 ! vanadium molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35168 name: hydrogenvanadate def: "A vanadium oxoanion that has formula HO4V." [] synonym: "[H]O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[V(OH)O3](2-)" RELATED [MolBase:] synonym: "[VO3(OH)](2-)" RELATED [IUPAC:] synonym: "HO4V" RELATED FORMULA [ChEBI:] synonym: "HVO4(2-)" RELATED [IUPAC:] synonym: "hydrogen vanadate(V)" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidovanadate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1/fHO.3O.V/h1h;;;;/q-1;;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=OFDNVQLJBWZOME-AGQXNAPUCG" RELATED InChIKey [ChEBI:] xref: Gmelin:2108 "Gmelin Registry Number" xref: MolBase:50 "MolBase" is_a: CHEBI:30528 ! vanadium oxoanion relationship: is_conjugate_acid_of CHEBI:46442 ! vanadate(3-) relationship: is_conjugate_base_of CHEBI:35169 ! dihydrogenvanadate [Term] id: CHEBI:35169 name: dihydrogenvanadate def: "A vanadium oxoanion that has formula H2O4V." [] synonym: "[H]O[V]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[V(OH)2O2](-)" RELATED [MolBase:] synonym: "[VO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidovanadate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidovanadate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4V" RELATED FORMULA [ChEBI:] synonym: "H2VO4(-)" RELATED [IUPAC:] synonym: "InChI=1/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2/f2HO.2O.V/h2*1h;;;/q2*-1;;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=GFEYTWVSRDLPLE-XUVHNMTECM" RELATED InChIKey [ChEBI:] xref: Gmelin:2109 "Gmelin Registry Number" xref: MolBase:53 "MolBase" is_a: CHEBI:30528 ! vanadium oxoanion relationship: is_conjugate_acid_of CHEBI:35168 ! hydrogenvanadate relationship: is_conjugate_base_of CHEBI:27273 ! vanadic acid [Term] id: CHEBI:35170 name: vanadium(0) def: "An elemental vanadium that has formula V." [] synonym: "[V]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V" RELATED InChI [ChEBI:] synonym: "InChIKey=LEONUFNNVUYDNQ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "V(0)" RELATED [ChEBI:] synonym: "vanadium" RELATED [IUPAC:] synonym: "vanadium dust" RELATED [ChemIDplus:] synonym: "vanadium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Vn" RELATED [IUPAC:] xref: ChemIDplus:7440-62-2 "CAS Registry Number" is_a: CHEBI:35171 ! elemental vanadium [Term] id: CHEBI:35171 name: elemental vanadium is_a: CHEBI:27275 ! vanadium molecular entity [Term] id: CHEBI:35172 name: vanadium cation synonym: "V" RELATED FORMULA [ChEBI:] synonym: "vanadium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium cations" RELATED [ChEBI:] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:35171 ! elemental vanadium [Term] id: CHEBI:35173 name: 2-dehydro-3-deoxy-L-arabinonate alt_id: CHEBI:1063 alt_id: CHEBI:11555 alt_id: CHEBI:11557 alt_id: CHEBI:17238 alt_id: CHEBI:19532 alt_id: CHEBI:19536 def: "A ketoaldonate that has formula C5H7O5." [] synonym: "(4R)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-L-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1/fC5H7O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQIGQRSJIKIPKZ-XRDKVPFJDT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24961 ! ketoaldonate relationship: has_functional_parent CHEBI:16501 ! L-arabinonate relationship: is_conjugate_base_of CHEBI:17647 ! 2-dehydro-3-deoxy-L-arabinonic acid [Term] id: CHEBI:35174 name: vanadium oxide synonym: "vanadium oxides" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:27275 ! vanadium molecular entity [Term] id: CHEBI:35175 name: sulfate salt synonym: "sulfate salts" RELATED [ChEBI:] synonym: "sulfates" RELATED [ChEBI:] synonym: "sulphate salts" RELATED [ChEBI:] synonym: "sulphates" RELATED [ChEBI:] is_a: CHEBI:26820 ! sulfates [Term] id: CHEBI:35176 name: zinc sulfate def: "A metal sulfate compound having zinc(2+) as the counterion." [] synonym: "[Zn++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2/fO4S.Zn/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NWONKYPBYAMBJT-FXHKHQCPCZ" RELATED InChIKey [ChEBI:] synonym: "O4SZn" RELATED FORMULA [ChEBI:] synonym: "zinc sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc sulfate (1:1)" RELATED [ChemIDplus:] synonym: "zinc sulfate anhydrous" RELATED [ChemIDplus:] synonym: "zinc sulphate" RELATED [ChemIDplus:] synonym: "zinc(2+) sulfate" RELATED [IUPAC:] synonym: "zinc(II) sulfate" RELATED [IUPAC:] synonym: "ZnSO4" RELATED [IUPAC:] xref: ChemIDplus:7733-02-0 "CAS Registry Number" xref: CiteXplore:10469300 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: Gmelin:18165 "Gmelin Registry Number" is_a: CHEBI:51336 ! metal sulfate [Term] id: CHEBI:35177 name: 2-oxohexanoate alt_id: CHEBI:11640 alt_id: CHEBI:19752 def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O3." [] synonym: "2-Oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XNIHZNNZJHYHLC-NXDDVFAVCH" RELATED InChIKey [ChEBI:] xref: ChEBI:C00902 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:17308 ! 2-oxohexanoic acid [Term] id: CHEBI:35179 name: 2-oxo monocarboxylic acid anion synonym: "2-oxo monocarboxylic acid anions" RELATED [ChEBI:] synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35181 name: 4-amino-4-deoxychorismate(2-) alt_id: CHEBI:11956 alt_id: CHEBI:35180 synonym: "(3R,4R)-4-amino-3-[(1-carboxylatoethenyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-4-deoxychorismate" RELATED [KEGG COMPOUND:] synonym: "ADC" RELATED [KEGG COMPOUND:] synonym: "C10H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1/fC10H9NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUJHGOLFKDBSU-MYFQGAQBDS" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11355 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29748 ! chorismate(2-) relationship: is_conjugate_base_of CHEBI:18198 ! 4-amino-4-deoxychorismic acid [Term] id: CHEBI:35183 name: D-erythritol is_a: CHEBI:17113 ! erythritol [Term] id: CHEBI:35184 name: gluconic acid phosphate alt_id: CHEBI:24264 alt_id: CHEBI:33850 synonym: "gluconic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:22300 ! aldonic acid phosphate [Term] id: CHEBI:35186 name: terpene def: "A hydrocarbon of biological origin having carbon skeleton formally derived from isoprene [CH2=C(CH3)CH=CH2]." [] synonym: "Terpen" RELATED [ChEBI:] synonym: "terpene" EXACT [IUPAC:] synonym: "terpenes" RELATED [IUPAC:] synonym: "terpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "terpeno" RELATED [IUPAC:] synonym: "terpenos" RELATED [IUPAC:] is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:24913 ! isoprenoid [Term] id: CHEBI:35187 name: monoterpene def: "A C10 terpene." [] synonym: "Monoterpen" RELATED [ChEBI:] synonym: "monoterpenes" RELATED [IUPAC:] synonym: "monoterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "monoterpeno" RELATED [IUPAC:] synonym: "monoterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35188 name: hemiterpene def: "A C5 terpene." [] synonym: "Hemiterpen" RELATED [ChEBI:] synonym: "hemiterpenes" RELATED [IUPAC:] synonym: "hemiterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "hemiterpeno" RELATED [IUPAC:] synonym: "hemiterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35189 name: sesquiterpene def: "A C15 terpene." [] synonym: "Sesquiterpen" RELATED [ChEBI:] synonym: "sesquiterpenes" RELATED [IUPAC:] synonym: "sesquiterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "sesquiterpeno" RELATED [IUPAC:] synonym: "sesquiterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35190 name: diterpene def: "A C20 terpene." [] synonym: "Diterpen" RELATED [ChEBI:] synonym: "diterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "diterpenes" RELATED [IUPAC:] synonym: "diterpeno" RELATED [IUPAC:] synonym: "diterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35191 name: triterpene def: "A C30 terpene." [] synonym: "Triterpen" RELATED [ChEBI:] synonym: "triterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "triterpenes" RELATED [IUPAC:] synonym: "triterpeno" RELATED [IUPAC:] synonym: "triterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35192 name: sesterterpene def: "A C25 terpene." [] synonym: "Sesterterpen" RELATED [ChEBI:] synonym: "sesterterpenes" RELATED [IUPAC:] synonym: "sesterterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "sesterterpeno" RELATED [IUPAC:] synonym: "sesterterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35193 name: tetraterpene def: "A C40 terpene." [] synonym: "tetraterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraterpenes" RELATED [IUPAC:] synonym: "tetraterpeno" RELATED [IUPAC:] synonym: "tetraterpenos" RELATED [IUPAC:] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35194 name: isoprene def: "A hemiterpene that has formula C5H8." [] synonym: "2-methyl-1,3-butadiene" RELATED [ChemIDplus:] synonym: "2-methylbuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbutadiene" RELATED [NIST Chemistry WebBook:] synonym: "2-methyldivinyl" RELATED [ChemIDplus:] synonym: "beta-methylbivinyl" RELATED [NIST Chemistry WebBook:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "CH2=C(CH3)CH=CH2" RELATED [IUPAC:] synonym: "InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RRHGJUQNOFWUDK-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "isopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "Isopren" RELATED [ChEBI:] synonym: "isoprene" EXACT [IUPAC:] synonym: "isopreno" RELATED [IUPAC:] xref: Beilstein:969158 "Beilstein Registry Number" xref: ChemIDplus:78-79-5 "CAS Registry Number" xref: Gmelin:1768 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-79-5 "CAS Registry Number" is_a: CHEBI:33646 ! alkadiene is_a: CHEBI:35188 ! hemiterpene [Term] id: CHEBI:35195 name: surfactant def: "A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces." [] synonym: "surface active agent" RELATED [IUPAC:] synonym: "surfactant" EXACT IUPAC_NAME [IUPAC:] synonym: "surfactants" RELATED [ChEBI:] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:35196 name: nitrogen oxide synonym: "nitrogen oxides" RELATED [ChEBI:] synonym: "oxides of nitrogen" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:35197 name: lumiphore def: "A part of a molecular entity (atom or group of atoms) in which electronic excitation associated with a given emission band is approximately localized." [] synonym: "luminophore" RELATED [IUPAC:] synonym: "lumiphore" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52215 ! photochemical role [Term] id: CHEBI:35200 name: heptacyanovanadate(4-) def: "A vanadium coordination entity that has formula C7N7V." [] synonym: "[V(CN)7](4-)" RELATED [MolBase:] synonym: "C7N7V" RELATED FORMULA [ChEBI:] synonym: "heptacyanidovanadate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidovanadate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/7CN.V/c7*1-2;/q;;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MYOSXCPNGCLUGD-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "N#C[V-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: MolBase:73 "MolBase" is_a: CHEBI:35166 ! vanadium coordination entity [Term] id: CHEBI:35201 name: heptacyanovanadate(2-) def: "A vanadium coordination entity that has formula C7N7V." [] synonym: "[V(CN)7](2-)" RELATED [MolBase:] synonym: "C7N7V" RELATED FORMULA [ChEBI:] synonym: "heptacyanidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidovanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/7CN.V/c7*1-2;/q;;;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHNZBVOCOCHOCG-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N#C[V--](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: MolBase:271 "MolBase" is_a: CHEBI:35166 ! vanadium coordination entity [Term] id: CHEBI:35202 name: molybdenum coordination entity synonym: "molybdenum coordination compounds" RELATED [ChEBI:] synonym: "molybdenum coordination entities" RELATED [ChEBI:] is_a: CHEBI:25370 ! molybdenum molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35203 name: molybdopterins is_a: CHEBI:36942 ! pterin phosphate [Term] id: CHEBI:35204 name: tracer def: "A role played by a foreign substance mixed with or attached to a given substance to enable the distribution or location of the latter to be determined subsequently." [] synonym: "tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33232 ! application relationship: has_part CHEBI:35209 ! label [Term] id: CHEBI:35205 name: chemical tracer def: "A role played by a chemical compound with properties similar to those of the substance being traced with which it is mixed homogeneously." [] synonym: "chemical tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 ! tracer [Term] id: CHEBI:35206 name: isotopic tracer def: "A tracer which only differs in isotopic composition from the substance to be traced." [] synonym: "isotopic tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 ! tracer [Term] id: CHEBI:35207 name: radioactive tracer def: "A tracer containing a radioactive label." [] synonym: "radioactive tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 ! tracer relationship: has_part CHEBI:35211 ! radioactive label [Term] id: CHEBI:35208 name: physical tracer def: "A physical tracer is one that is attached by physical means to the object being traced." [] synonym: "physical tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 ! tracer [Term] id: CHEBI:35209 name: label def: "A role played by a part of a molecular entity distinguishable by the observer but not by the system and used to identify a tracer." [] synonym: "label" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:35210 name: spin label def: "A role played by a stable paramagnetic group that is attached to a part of a molecular entity whose microscopic environment is of interest and may be revealed by the electron spin resonance (ESR) spectroscopy." [] synonym: "spin label" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35209 ! label [Term] id: CHEBI:352108 name: (2S,3R)-3-ethyl-1-[(4-methylphenyl)sulfonyl]-4-oxoazetidine-2-carboxylic acid alt_id: CHEBI:39788 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46891 ! azetidinecarboxylic acid is_a: CHEBI:46959 ! N-acylazetidine [Term] id: CHEBI:35211 name: radioactive label synonym: "radioactive label" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35209 ! label [Term] id: CHEBI:35212 name: apratoxin A alt_id: CHEBI:608470 def: "An apratoxin that has formula C45H69N5O8S." [] synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:] synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C1=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "apratoxin A" EXACT [ChemIDplus:] synonym: "C45H69N5O8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1/f/h47H" RELATED InChI [ChEBI:] synonym: "InChIKey=KXUJXPZXILTXDA-WUCPXUHADD" RELATED InChIKey [ChEBI:] synonym: "N-((2E)-3-((4S)-4,5-dihydro-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:] xref: Beilstein:9181215 "Beilstein Registry Number" xref: ChemIDplus:350791-64-9 "CAS Registry Number" is_a: CHEBI:35214 ! apratoxin [Term] id: CHEBI:35213 name: cyclodepsipeptide def: "A depsipeptide in which the amino and hydroxy carboxylic acid residues are connected in a ring." [] synonym: "Cyclodepsipeptid" RELATED [ChEBI:] synonym: "cyclodepsipeptides" EXACT IUPAC_NAME [IUPAC:] synonym: "Zyklodepsipeptid" RELATED [ChEBI:] is_a: CHEBI:23643 ! depsipeptide [Term] id: CHEBI:35214 name: apratoxin def: "A class of marine cyanobacterial cyclodepsipeptides containing discrete polypeptide and polyketide domains." [] synonym: "apratoxin" EXACT [ChEBI:] synonym: "apratoxins" RELATED [ChEBI:] is_a: CHEBI:35213 ! cyclodepsipeptide [Term] id: CHEBI:35215 name: apratoxin B def: "An apratoxin that has formula C44H67N5O8S." [] synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:] synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]N1[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C(=O)N([H])[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C1=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "apratoxin B" EXACT [ChemIDplus:] synonym: "C44H67N5O8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1/f/h46-47H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSYPDXOLYNZQGO-WSBAJOGBDG" RELATED InChIKey [ChEBI:] synonym: "N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:] xref: Beilstein:9181280 "Beilstein Registry Number" xref: ChemIDplus:444885-29-4 "CAS Registry Number" is_a: CHEBI:35214 ! apratoxin [Term] id: CHEBI:35216 name: apratoxin C def: "An apratoxin that has formula C44H67N5O8S." [] synonym: "(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(propan-2-yl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone" RELATED [IUPAC:] synonym: "7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8-dimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C1=O)C([H])(C)C" RELATED SMILES [ChEBI:] synonym: "apratoxin C" EXACT [ChemIDplus:] synonym: "C44H67N5O8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1/f/h46H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRVOJCFIYCVDL-YSZAEFDTDL" RELATED InChIKey [ChEBI:] synonym: "N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7-trimethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline (4-16)-lactone" RELATED [ChemIDplus:] xref: Beilstein:9180960 "Beilstein Registry Number" xref: ChemIDplus:444885-30-7 "CAS Registry Number" is_a: CHEBI:35214 ! apratoxin [Term] id: CHEBI:35217 name: alkaline earth coordination entity synonym: "alkaline earth coordination compounds" RELATED [ChEBI:] synonym: "alkaline earth coordination entities" RELATED [ChEBI:] synonym: "alkaline earth coordination entity" EXACT [ChEBI:] is_a: CHEBI:33299 ! alkaline earth molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:35218 name: anthocyanin cation def: "Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield anthocyanidins as coloured aglycons." [] synonym: "anthocyanin cations" RELATED [ChEBI:] synonym: "anthocyanins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24400 ! glycoside relationship: has_functional_parent CHEBI:16366 ! anthocyanidin cation [Term] id: CHEBI:35219 name: plant growth retardant alt_id: CHEBI:26154 alt_id: CHEBI:26156 synonym: "plant growth inhibitor" RELATED [ChEBI:] synonym: "plant growth inhibitors" RELATED [ChEBI:] synonym: "plant growth retardants" RELATED [ChEBI:] is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:35220 name: primary metabolite def: "A metabolite that is directly involved in the normal growth, development or reproduction of an organism." [] synonym: "primary metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:35221 name: antimetabolite def: "Substance, structurally similar to a metabolite, which competes with it or replaces it, and so prevents or reduces its normal utilization." [] synonym: "antimetabolite" EXACT IUPAC_NAME [IUPAC:] synonym: "antimetabolites" RELATED [ChEBI:] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:35222 name: inhibitor def: "A substance that diminishes the rate of a chemical reaction." [] synonym: "inhibidor" RELATED [ChEBI:] synonym: "inhibiteur" RELATED [ChEBI:] synonym: "inhibitor" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:35223 name: catalyst def: "A substance that increases the rate of a reaction without modifying the overall standard Gibbs energy change in the reaction." [] synonym: "catalizador" RELATED [ChEBI:] synonym: "catalyseur" RELATED [ChEBI:] synonym: "catalyst" EXACT IUPAC_NAME [IUPAC:] synonym: "Katalysator" RELATED [ChEBI:] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:35224 name: effector def: "A small molecule which increases (activator) or decreases (inhibitor) the activity of an (allosteric) enzyme by binding to the enzyme at the regulatory site (which is different from the substrate-binding catalytic site)." [] synonym: "effector" EXACT IUPAC_NAME [IUPAC:] synonym: "enzyme modulator" RELATED [ChEBI:] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:35225 name: buffer def: "Any substance or mixture of substances that, in solution (typically aqueous), resists change in pH upon addition of small amounts of acid or base." [] synonym: "buffer compound" RELATED [ChEBI:] synonym: "buffer compounds" RELATED [ChEBI:] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:35226 name: spin probe def: "A role played by a stable paramagnetic molecular entity used to study the microscopic environment by electron paramagnetic resonance (EPR) spectroscopy without covalent attachment to the molecular entity of interest." [] synonym: "spin probe" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50406 ! probe [Term] id: CHEBI:35227 name: 4-nitrotoluene alt_id: CHEBI:33097 alt_id: CHEBI:34431 alt_id: CHEBI:357413 def: "A member of the 4-nitrotoluenes that has formula C7H7NO2." [] synonym: "1-methyl-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-4-nitrobenzene" RELATED [KEGG COMPOUND:] synonym: "4-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "4-Nitrotoluene" EXACT [KEGG COMPOUND:] synonym: "4-Nitrotoluol" RELATED [ChemIDplus:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPTVNYMJQHSSEA-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "p-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "p-nitrotoluene" RELATED [ChemIDplus:] synonym: "para-Nitrotoluol" RELATED [ChemIDplus:] synonym: "PNT" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1906911 "Beilstein Registry Number" xref: ChemIDplus:99-99-0 "CAS Registry Number" xref: Gmelin:26926 "Gmelin Registry Number" xref: KEGG COMPOUND:99-99-0 "CAS Registry Number" xref: KEGG COMPOUND:C14394 "KEGG COMPOUND" xref: NIST Chemistry WebBook:99-99-0 "CAS Registry Number" is_a: CHEBI:20461 ! 4-nitrotoluenes [Term] id: CHEBI:35230 name: fossil fuel def: "A fuel such as coal, oil and natural gas which has formed over many years through the decomposition of deposited vegetation which was under extreme pressure of an overburden of earth." [] synonym: "fossil fuel" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33292 ! fuel [Term] id: CHEBI:35231 name: nuclear fuel def: "Material containing fissile nuclides, which when placed in a reactor, enables a chain reaction to be achieved." [] synonym: "nuclear fuel" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33292 ! fuel [Term] id: CHEBI:35232 name: radiopharmaceutical is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:35233 name: tungsten coordination entity synonym: "tungsten coordination compounds" RELATED [ChEBI:] synonym: "tungsten coordination entities" RELATED [ChEBI:] synonym: "tungsten coordination entity" EXACT [ChEBI:] is_a: CHEBI:33742 ! tungsten molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35235 name: L-cysteine zwitterion def: "A cysteine zwitterion that has formula C3H7NO2S." [] synonym: "(2R)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "(2R)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-YIHAPABYDQ" RELATED InChIKey [ChEBI:] synonym: "L-cysteine zwitterion" EXACT [IUPAC:] xref: Gmelin:49993 "Gmelin Registry Number" is_a: CHEBI:35237 ! cysteine zwitterion relationship: is_conjugate_acid_of CHEBI:32442 ! L-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32445 ! L-cysteinium relationship: is_enantiomer_of CHEBI:35236 ! D-cysteine zwitterion relationship: is_tautomer_of CHEBI:17561 ! L-cysteine [Term] id: CHEBI:35236 name: D-cysteine zwitterion def: "A cysteine zwitterion that has formula C3H7NO2S." [] synonym: "(2S)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "(2S)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "D-cysteine zwitterion" EXACT [IUPAC:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-DUOZNTKNDU" RELATED InChIKey [ChEBI:] xref: Gmelin:2352354 "Gmelin Registry Number" is_a: CHEBI:35237 ! cysteine zwitterion relationship: is_conjugate_acid_of CHEBI:32449 ! D-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32451 ! D-cysteinium relationship: is_enantiomer_of CHEBI:35235 ! L-cysteine zwitterion relationship: is_tautomer_of CHEBI:16375 ! D-cysteine [Term] id: CHEBI:35237 name: cysteine zwitterion def: "An amino acid zwitterion that has formula C3H7NO2S." [] synonym: "(+)H3N-CH(CH2SH)-COO(-)" RELATED [ChEBI:] synonym: "2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]C(CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "cysteine zwitterion" EXACT [IUPAC:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUJNEKJLAYXESH-JLSKMEETCT" RELATED InChIKey [ChEBI:] xref: Gmelin:49992 "Gmelin Registry Number" is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_acid_of CHEBI:32456 ! cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32458 ! cysteinium relationship: is_tautomer_of CHEBI:15356 ! cysteine [Term] id: CHEBI:35238 name: amino acid zwitterion def: "The zwitterionic form of an amino acid having a negatively charged carboxyl group and a positively charged amino group." [] synonym: "amino acid zwitterion" EXACT [ChEBI:] is_a: CHEBI:27369 ! zwitterion [Term] id: CHEBI:35239 name: ADP-sugar alt_id: CHEBI:13228 alt_id: CHEBI:20845 alt_id: CHEBI:20851 synonym: "ADP-sugar" EXACT [UniProt:] synonym: "ADP-sugars" RELATED [ChEBI:] is_a: CHEBI:25609 ! nucleotide-sugar relationship: has_functional_parent CHEBI:16761 ! ADP [Term] id: CHEBI:35240 name: nucleotide-alditol synonym: "nucleotide-alditol" EXACT [ChEBI:] synonym: "nucleotide-alditols" RELATED [ChEBI:] is_a: CHEBI:35241 ! nucleotide-carbohydrate [Term] id: CHEBI:35241 name: nucleotide-carbohydrate synonym: "nucleotide-carbohydrate" EXACT [ChEBI:] synonym: "nucleotide-carbohydrates" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:47784 ! nucleotide conjugate [Term] id: CHEBI:35242 name: CDP-D-glucose def: "A CDP-glucose that has formula C15H25N3O16P2." [] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "cytidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CGPHZDRCVSLMCF-LSPSECBTDA" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] is_a: CHEBI:28942 ! CDP-glucose relationship: is_conjugate_acid_of CHEBI:58660 ! CDP-D-glucose(2-) [Term] id: CHEBI:35243 name: serine zwitterion def: "An amino acid zwitterion that has formula C3H7NO3." [] synonym: "2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]C(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-JLSKMEETCW" RELATED InChIKey [ChEBI:] synonym: "serine zwitterion" EXACT [IUPAC:] xref: Beilstein:3935647 "Beilstein Registry Number" xref: Gmelin:2060272 "Gmelin Registry Number" is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:17822 ! serine [Term] id: CHEBI:35244 name: nucleotide-oligosaccharide synonym: "nucleotide-oligosaccharide" EXACT [ChEBI:] synonym: "nucleotide-oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:35241 ! nucleotide-carbohydrate [Term] id: CHEBI:35245 name: GDP-galactose synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:] synonym: "guanosine 5'-(3-galactopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:21167 ! GDP-hexose [Term] id: CHEBI:35246 name: GDP-D-galactose synonym: "guanosine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7+,8-,9+,10-,11-,14-,15?/m1/s1/f/h20,29,31H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MVMSCBBUIHUTGJ-IUYDPYJSDR" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:35245 ! GDP-galactose [Term] id: CHEBI:35247 name: D-serine zwitterion def: "A serine zwitterion that has formula C3H7NO3." [] synonym: "(2R)-2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "D-serine zwitterion" EXACT [IUPAC:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCFGRXMJLQNBG-DUOZNTKNDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:35243 ! serine zwitterion relationship: is_enantiomer_of CHEBI:33384 ! L-serine zwitterion relationship: is_tautomer_of CHEBI:16523 ! D-serine [Term] id: CHEBI:35248 name: dTDP-D-glucose def: "A dTDP-glucose that has formula C16H26N2O16P2." [] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-HVXUJFHTDS" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15700 ! dTDP-glucose [Term] id: CHEBI:35249 name: dTDP-L-glucose def: "A dTDP-glucose that has formula C16H26N2O16P2." [] synonym: "2'-deoxythymidine 5'-[3-(L-glucopyranosyl) dihydrogen diphosphate]" RELATED [ChEBI:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13-,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-JBGKGMCMDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:15700 ! dTDP-glucose [Term] id: CHEBI:35251 name: dTDP-mannose synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "thymidine 5'-(3-mannopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:35252 name: dTDP-L-mannose def: "A dTDP-mannose that has formula C16H26N2O16P2." [] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-LSUFPLFMDO" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35251 ! dTDP-mannose [Term] id: CHEBI:35253 name: dTDP-talose synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "thymidine 5'-(3-talopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:35254 name: dTDP-L-talose synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-KRCNSDJDDK" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35253 ! dTDP-talose [Term] id: CHEBI:35255 name: chloroform alt_id: CHEBI:167839 alt_id: CHEBI:23143 alt_id: CHEBI:34628 def: "A chloromethane that has formula CHCl3." [] synonym: "1,1,1-trichloromethane" RELATED [ChemIDplus:] synonym: "[H]C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "CHCl3" RELATED [IUPAC:] synonym: "CHCl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chloroform" EXACT [KEGG COMPOUND:] synonym: "chloroform" EXACT IUPAC_NAME [IUPAC:] synonym: "chloroforme" RELATED [ChemIDplus:] synonym: "chloroformium pro narcosi" RELATED [ChEBI:] synonym: "InChI=1/CHCl3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEDRZPFGACZZDS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Trichlormethan" RELATED [NIST Chemistry WebBook:] synonym: "trichloromethane" RELATED [ChEBI:] synonym: "trichloromethane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1731042 "Beilstein Registry Number" xref: ChemIDplus:67-66-3 "CAS Registry Number" xref: Gmelin:1837 "Gmelin Registry Number" xref: KEGG COMPOUND:67-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C13827 "KEGG COMPOUND" xref: NIST Chemistry WebBook:67-66-3 "CAS Registry Number" xref: UM-BBD:c0595 "UM-BBD compID" is_a: CHEBI:23148 ! chloromethanes relationship: has_role CHEBI:38870 ! inhalation anaesthetic [Term] id: CHEBI:35256 name: nucleotide-glycopeptide is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:35257 name: UDP-glycopeptide is_a: CHEBI:35256 ! nucleotide-glycopeptide [Term] id: CHEBI:35258 name: glyco-amino acid synonym: "glyco-amino acid" EXACT [ChEBI:] synonym: "glyco-amino acids" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:35259 name: benzofurans alt_id: CHEBI:22721 is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:35260 name: 1-benzofuran alt_id: CHEBI:33075 alt_id: CHEBI:34570 alt_id: CHEBI:41220 def: "A benzofuran that has formula C8H6O." [] synonym: "1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo[b]furan" RELATED [NIST Chemistry WebBook:] synonym: "BENZOFURAN" RELATED [PDBeChem:] synonym: "Benzofuran" RELATED [KEGG COMPOUND:] synonym: "c1ccc2occc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "coumaron" RELATED [ChemIDplus:] synonym: "coumarone" RELATED [NIST Chemistry WebBook:] synonym: "cumarone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=IANQTJSKSUMEQM-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:107704 "Beilstein Registry Number" xref: ChemIDplus:271-89-6 "CAS Registry Number" xref: Gmelin:260881 "Gmelin Registry Number" xref: KEGG COMPOUND:271-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C14512 "KEGG COMPOUND" xref: NIST Chemistry WebBook:271-89-6 "CAS Registry Number" xref: PDBeChem:BZF "PDBeChem" is_a: CHEBI:36790 ! benzofuran is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:35261 name: 2-benzofuran def: "A benzofuran that has formula C8H6O." [] synonym: "2-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc2cocc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXGVMFHEKMGWMA-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "isobenzofuran" RELATED [IUPAC:] xref: Beilstein:1305644 "Beilstein Registry Number" is_a: CHEBI:36790 ! benzofuran is_a: CHEBI:38831 ! 2-benzofurans [Term] id: CHEBI:35262 name: UDP-amino sugar synonym: "UDP-amino sugar" EXACT [ChEBI:] synonym: "UDP-amino sugars" RELATED [ChEBI:] is_a: CHEBI:17297 ! UDP-sugar is_a: CHEBI:28963 ! amino sugar [Term] id: CHEBI:35265 name: N-phospho-D-lombricine alt_id: CHEBI:33021 alt_id: CHEBI:7333 def: "A phosphoramide that has formula C6H16N4O9P2." [] synonym: "C6H16N4O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m1/s1/f/h8-11,13-14,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QOYUHKALUMVCHB-VOACARLUDK" RELATED InChIKey [ChEBI:] synonym: "N-Phospho-D-lombricine" EXACT [KEGG COMPOUND:] synonym: "N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-[hydroxy(2-{[imino(phosphonoamino)methyl]amino}ethoxy)phosphoryl]-D-serine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02855 "KEGG COMPOUND" is_a: CHEBI:17102 ! phosphoramide relationship: has_functional_parent CHEBI:32969 ! D-lombricine relationship: is_enantiomer_of CHEBI:18039 ! N-phospho-L-lombricine [Term] id: CHEBI:35266 name: L-2-succinylamino-6-oxoheptanedioic acid alt_id: CHEBI:21790 alt_id: CHEBI:392338 alt_id: CHEBI:7340 synonym: "(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1/f/h12,15,17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVXSCSNVVZWDD-SVTOTLGTDY" RELATED InChIKey [ChEBI:] synonym: "N-Succinyl-2-amino-6-oxo-L-pimelic acid" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-epsilon-keto-L-aminopimelic acid" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04462 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30531 ! pimelic acid relationship: is_conjugate_acid_of CHEBI:15685 ! L-2-succinylamino-6-oxoheptanedioate(3-) [Term] id: CHEBI:35267 name: quaternary ammonium ion alt_id: CHEBI:26470 alt_id: CHEBI:8693 def: "A derivative of ammonium, NH4(+), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually hydrocarbyl) groups." [] synonym: "[*][N+]([*])([*])[*]" RELATED SMILES [ChEBI:] synonym: "NR4" RELATED FORMULA [ChEBI:] synonym: "Quaternary amine" RELATED [KEGG COMPOUND:] synonym: "quaternary ammonium ion" EXACT IUPAC_NAME [IUPAC:] synonym: "quaternary ammonium ions" RELATED [ChEBI:] xref: KEGG COMPOUND:C06703 "KEGG COMPOUND" is_a: CHEBI:26469 ! quaternary nitrogen compound is_a: CHEBI:32952 ! amine is_a: CHEBI:35274 ! ammonium ion relationship: has_parent_hydride CHEBI:28938 ! ammonium [Term] id: CHEBI:35269 name: N-glycosyl amino acid synonym: "N-glycosyl amino acid" EXACT [ChEBI:] synonym: "N-glycosyl amino acids" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35258 ! glyco-amino acid [Term] id: CHEBI:35270 name: S-glycosyl amino acid synonym: "S-glycosyl amino acid" EXACT [ChEBI:] synonym: "S-glycosyl amino acids" RELATED [ChEBI:] is_a: CHEBI:35258 ! glyco-amino acid is_a: CHEBI:35275 ! S-glycosyl compound [Term] id: CHEBI:35272 name: O-glycosyl amino acid alt_id: CHEBI:21956 alt_id: CHEBI:35271 synonym: "O-glycosyl amino acid" EXACT [ChEBI:] synonym: "O-glycosyl amino acids" RELATED [ChEBI:] is_a: CHEBI:35258 ! glyco-amino acid [Term] id: CHEBI:35273 name: quaternary ammonium salt alt_id: CHEBI:26468 alt_id: CHEBI:35268 def: "Derivatives of ammonium compounds, (NH4(+))Y(-), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually hydrocarbyl) groups." [] synonym: "quaternary ammonium compound" RELATED [ChEBI:] synonym: "quaternary ammonium compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "quaternary ammonium salt" EXACT [ChEBI:] synonym: "quaternary ammonium salts" RELATED [ChEBI:] is_a: CHEBI:26469 ! quaternary nitrogen compound is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:35274 name: ammonium ion def: "Ammonium, NH4(+), and derivatives formed by substitution by univalent groups." [] synonym: "ammonium ions" RELATED [ChEBI:] synonym: "azanium ions" RELATED [ChEBI:] is_a: CHEBI:33702 ! polyatomic cation is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:35275 name: S-glycosyl compound alt_id: CHEBI:22048 alt_id: CHEBI:33577 synonym: "S-glycosyl compound" EXACT [ChEBI:] synonym: "S-glycosyl compounds" RELATED [ChEBI:] synonym: "thioglycoside" RELATED [JCBN:] synonym: "thioglycosides" RELATED [JCBN:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:35276 name: ammonium compound def: "Compounds (NH4(+))Y(-) and derivatives, in which one or more of the hydrogens bonded to nitrogen have been replaced with univalent groups." [] synonym: "ammonium compounds" RELATED [ChEBI:] synonym: "ammonium compounds" RELATED [IUPAC:] synonym: "azanium compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_part CHEBI:35274 ! ammonium ion [Term] id: CHEBI:35277 name: iminium salt def: "Salts in which the cation has the structure R2C=N(+)R2. Thus N-hydronated imines and their N-substituted derivatives." [] synonym: "iminium compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "iminium salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt is_a: CHEBI:26469 ! quaternary nitrogen compound relationship: has_part CHEBI:35286 ! iminium ion [Term] id: CHEBI:352770 name: N-\{(1S)-1-[(1R)-2-benzyloxy-1-cyanoethylcarbamoyl]-3-methylbutyl}morpholine-4-carboxamide alt_id: CHEBI:41203 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:3528 name: cellotriose def: "A trisaccharide that has formula C18H32O16." [] synonym: "beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glc" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cellotriose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16u,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-PIOYAXEEBG" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChEBI:33404-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C06219 "KEGG COMPOUND" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:35280 name: L-proline betaine alt_id: CHEBI:26272 alt_id: CHEBI:26748 alt_id: CHEBI:9247 def: "A N-methyl-L-amino acid that has formula C7H13NO2." [] synonym: "(2S)-1,1-dimethylpyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-carboxylato-1,1-dimethylpyrrolidinium" RELATED [ChemIDplus:] synonym: "C7H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1(C)CCC[C@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMUNUTVVOOHQPW-LURJTMIEBI" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-L-proline" RELATED [ChEBI:] synonym: "proline betaine" RELATED [ChEBI:] synonym: "Stachydrine" RELATED [KEGG COMPOUND:] xref: Beilstein:3542403 "Beilstein Registry Number" xref: ChemIDplus:471-87-4 "CAS Registry Number" xref: KEGG COMPOUND:471-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C10172 "KEGG COMPOUND" is_a: CHEBI:21752 ! N-methyl-L-amino acid is_a: CHEBI:22860 ! amino-acid betaine relationship: has_functional_parent CHEBI:32864 ! L-prolinium relationship: is_conjugate_base_of CHEBI:44813 ! N,N-dimethyl-L-prolinium [Term] id: CHEBI:35281 name: onium betaine def: "Neutral molecules having charge-separated forms with an onium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "betaines" EXACT IUPAC_NAME [IUPAC:] synonym: "onium betaines" RELATED [ChEBI:] is_a: CHEBI:27369 ! zwitterion [Term] id: CHEBI:35282 name: sulfonium betaine def: "Neutral molecules having charge-separated forms with an sulfonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "sulfonium betaines" RELATED [ChEBI:] is_a: CHEBI:26830 ! sulfonium compound is_a: CHEBI:35281 ! onium betaine [Term] id: CHEBI:35283 name: nitrilium betaine def: "Derivatives of nitriles having the general structure R-C#N(+)-Y(-). A subclass of 1,3-dipolar compounds including nitrile imides, nitrile oxides, nitrile sulfides and nitrile ylides." [] synonym: "nitrilium betaines" RELATED [ChEBI:] synonym: "nitrilium betaines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26469 ! quaternary nitrogen compound is_a: CHEBI:35281 ! onium betaine is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:35284 name: ammonium betaine def: "Any neutral molecule having charge-separated forms with a quaternary ammonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "ammonium betaines" RELATED [ChEBI:] is_a: CHEBI:26469 ! quaternary nitrogen compound is_a: CHEBI:35281 ! onium betaine [Term] id: CHEBI:35285 name: iminium betaine synonym: "iminium betaines" RELATED [ChEBI:] is_a: CHEBI:26469 ! quaternary nitrogen compound is_a: CHEBI:35281 ! onium betaine [Term] id: CHEBI:35286 name: iminium ion def: "Cations of structure R2C=N(+)R2." [] synonym: "iminium cations" RELATED [ChEBI:] synonym: "iminium ion" EXACT [ChEBI:] synonym: "iminium ions" RELATED [ChEBI:] is_a: CHEBI:26469 ! quaternary nitrogen compound [Term] id: CHEBI:35287 name: acylcholine alt_id: CHEBI:13245 alt_id: CHEBI:22227 alt_id: CHEBI:2463 is_a: CHEBI:23213 ! choline ester [Term] id: CHEBI:35288 name: all-trans-violaxanthin alt_id: CHEBI:22351 alt_id: CHEBI:46568 alt_id: CHEBI:9993 def: "A violaxanthin that has formula C40H56O4." [] synonym: "(3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol" RELATED [ChemIDplus:] synonym: "(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem:] synonym: "all-trans-Violaxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZCBXWMUOPQSOX-WVJDLNGLBH" RELATED InChIKey [ChEBI:] synonym: "Violaxanthin" RELATED [KEGG COMPOUND:] xref: Beilstein:101269 "Beilstein Registry Number" xref: ChemIDplus:126-29-4 "CAS Registry Number" xref: COMe:MOL000096 "COMe" xref: KEGG COMPOUND:126-29-4 "CAS Registry Number" xref: KEGG COMPOUND:C08614 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070282 "LIPID MAPS instance" xref: PDBeChem:XAT "PDBeChem" is_a: CHEBI:27295 ! violaxanthin [Term] id: CHEBI:35289 name: 1,2,3-trichlorobenzene alt_id: CHEBI:167225 alt_id: CHEBI:18860 alt_id: CHEBI:34035 def: "A trichlorobenzene that has formula C6H3Cl3." [] synonym: "1,2,3-Trichlorbenzol" RELATED [ChEBI:] synonym: "1,2,3-Trichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "1,2,3-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,6-trichlorobenzene" RELATED [ChemIDplus:] synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=RELMFMZEBKVZJC-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "vic-trichlorobenzene" RELATED [ChemIDplus:] xref: Beilstein:956882 "Beilstein Registry Number" xref: ChemIDplus:87-61-6 "CAS Registry Number" xref: Gmelin:847785 "Gmelin Registry Number" xref: KEGG COMPOUND:87-61-6 "CAS Registry Number" xref: KEGG COMPOUND:C14408 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87-61-6 "CAS Registry Number" xref: UM-BBD:c0687 "UM-BBD compID" is_a: CHEBI:27096 ! trichlorobenzene [Term] id: CHEBI:35290 name: 1,2-dichlorobenzene alt_id: CHEBI:167862 alt_id: CHEBI:32498 alt_id: CHEBI:34045 def: "A dichlorobenzene that has formula C6H4Cl2." [] synonym: "1,2-dichlorbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "1,2-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dichlorobenzene" RELATED [ChemIDplus:] synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=RFFLAFLAYFXFSW-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "o-dichlorbenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-dichlorbenzol" RELATED [NIST Chemistry WebBook:] synonym: "o-Dichlorobenzene" RELATED [KEGG COMPOUND:] synonym: "o-dichlorobenzol" RELATED [NIST Chemistry WebBook:] synonym: "ODB" RELATED [NIST Chemistry WebBook:] synonym: "ODCB" RELATED [NIST Chemistry WebBook:] synonym: "ortho-dichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "orthodichlorobenzol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:606078 "Beilstein Registry Number" xref: ChemIDplus:95-50-1 "CAS Registry Number" xref: Gmelin:82493 "Gmelin Registry Number" xref: KEGG COMPOUND:95-50-1 "CAS Registry Number" xref: KEGG COMPOUND:C14328 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-50-1 "CAS Registry Number" is_a: CHEBI:23697 ! dichlorobenzene [Term] id: CHEBI:35291 name: all-trans-retinoate alt_id: CHEBI:26535 def: "A retinoate that has formula C20H27O2." [] synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Retinoate" EXACT [KEGG COMPOUND:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+/fC20H27O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-YMPNVPDSDJ" RELATED InChIKey [ChEBI:] synonym: "Retinoate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00777 "KEGG COMPOUND" is_a: CHEBI:15036 ! retinoate relationship: is_conjugate_base_of CHEBI:15367 ! all-trans-retinoic acid [Term] id: CHEBI:35293 name: fused compound synonym: "fused compounds" RELATED [ChEBI:] synonym: "fused polycyclic compounds" RELATED [ChEBI:] synonym: "fused-ring polycyclic compound" RELATED [ChEBI:] synonym: "fused-ring polycyclic compounds" RELATED [ChEBI:] synonym: "polycyclic fused-ring compounds" RELATED [ChEBI:] is_a: CHEBI:33635 ! polycyclic compound [Term] id: CHEBI:35294 name: carbopolycyclic compound def: "A polyclic compound in which all of the ring members are carbon atoms." [] synonym: "carbopolycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33598 ! carbocyclic compound is_a: CHEBI:35295 ! homopolycyclic compound [Term] id: CHEBI:35295 name: homopolycyclic compound synonym: "homopolycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33597 ! homocyclic compound is_a: CHEBI:33635 ! polycyclic compound [Term] id: CHEBI:35296 name: ortho-fused polycyclic arene synonym: "ortho-fused polycyclic arenes" RELATED [ChEBI:] is_a: CHEBI:33848 ! polycyclic arene is_a: CHEBI:35427 ! ortho-fused polycyclic hydrocarbon [Term] id: CHEBI:35297 name: acene def: "A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement." [] synonym: "Acen" RELATED [ChEBI:] synonym: "acene" EXACT [IUPAC:] synonym: "acenes" EXACT IUPAC_NAME [IUPAC:] synonym: "Azen" RELATED [ChEBI:] synonym: "InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWPLVEDNUUSJAV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "polyacenes" RELATED [ChEBI:] is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:35298 name: anthracene alt_id: CHEBI:29862 alt_id: CHEBI:304484 alt_id: CHEBI:34538 alt_id: CHEBI:40737 def: "Polycyclic aromatic hydrocarbon comprising three fused benzene rings." [] synonym: "Anthracene" EXACT [KEGG COMPOUND:] synonym: "anthracene" EXACT IUPAC_NAME [IUPAC:] synonym: "ANTHRACENE" EXACT [PDBeChem:] synonym: "Anthrazen" RELATED [ChEBI:] synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWPLVEDNUUSJAV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1905429 "Beilstein Registry Number" xref: ChemIDplus:120-12-7 "CAS Registry Number" xref: CiteXplore:7561049 "PubMed citation" xref: Gmelin:67837 "Gmelin Registry Number" xref: KEGG COMPOUND:120-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C14315 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-12-7 "CAS Registry Number" xref: PDBeChem:AN3 "PDBeChem" is_a: CHEBI:35297 ! acene is_a: CHEBI:37089 ! ortho-fused tricyclic hydrocarbon is_a: CHEBI:46955 ! anthracenes [Term] id: CHEBI:35299 name: dibenz[a,h]anthracene alt_id: CHEBI:18901 alt_id: CHEBI:34684 def: "An ortho-fused polycyclic arene that has formula C22H14." [] synonym: "1,2:5,6-Dibenzanthracene" RELATED [KEGG COMPOUND:] synonym: "c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21" RELATED SMILES [ChEBI:] synonym: "C22H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "DBA" RELATED [ChemIDplus:] synonym: "Dibenz[a,h]anthracene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=LHRCREOYAASXPZ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53-70-3 "CAS Registry Number" xref: KEGG COMPOUND:53-70-3 "CAS Registry Number" xref: KEGG COMPOUND:C14325 "KEGG COMPOUND" xref: NIST Chemistry WebBook:53-70-3 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:35300 name: ortho- and peri-fused polycyclic arene synonym: "ortho- and peri-fused polycyclic arenes" RELATED [ChEBI:] is_a: CHEBI:33639 ! ortho- and peri-fused compound is_a: CHEBI:33848 ! polycyclic arene [Term] id: CHEBI:35302 name: helicene def: "ortho-Fused polycyclic arenes in which all rings (minimum five) are angularly arranged so as to give helically shaped molecules." [] synonym: "helicenes" EXACT IUPAC_NAME [IUPAC:] synonym: "helicenes" RELATED [ChEBI:] is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:35304 name: (2S,3R)-3-geranyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan def: "A tryptophan derivative that has formula C21H28N2O2." [] synonym: "(2S,3aR,8aS)-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-geranyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan" RELATED [RESID:] synonym: "3'-geranyl-2',N2-cyclotryptophan" RELATED [UniProt:] synonym: "[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C21H28N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/b15-11+/t18-,20+,21+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=RHTZDVPVGDDBTM-CVMCBLKHDQ" RELATED InChIKey [ChEBI:] xref: RESID:AA0408 "RESID" is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:35305 name: 9-cis-violaxanthin alt_id: CHEBI:20827 alt_id: CHEBI:31155 def: "A violaxanthin that has formula C40H56O4." [] synonym: "(3S,3'S,5R,5'R,6S,6'S,9cis)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "9-cis-Violaxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZCBXWMUOPQSOX-NLNQYMAJBP" RELATED InChIKey [ChEBI:] xref: Beilstein:101268 "Beilstein Registry Number" xref: KEGG COMPOUND:C13433 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070284 "LIPID MAPS instance" is_a: CHEBI:27295 ! violaxanthin [Term] id: CHEBI:35306 name: 9'-cis-neoxanthin alt_id: CHEBI:20813 alt_id: CHEBI:31146 def: "A 9-cis-epoxycarotenoid that has formula C40H56O4." [] synonym: "(3S,5R,6R,3'S,5'R,6'S)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "9'-cis-Neoxanthin" EXACT [KEGG COMPOUND:] synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGYAYSRVSAJXTE-OQASCVKEBF" RELATED InChIKey [ChEBI:] xref: Beilstein:101196 "Beilstein Registry Number" xref: KEGG COMPOUND:14660-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C13431 "KEGG COMPOUND" is_a: CHEBI:25501 ! neoxanthin is_a: CHEBI:51973 ! 9-cis-epoxycarotenoid [Term] id: CHEBI:35307 name: epoxycarotenol synonym: "epoxycarotenoid" RELATED [ChEBI:] synonym: "epoxycarotenols" RELATED [ChEBI:] is_a: CHEBI:23043 ! epoxycarotenoid is_a: CHEBI:23045 ! carotenol [Term] id: CHEBI:35309 name: (5S,6R)-beta-carotene 5,6-epoxide def: "A beta-carotene 5,6-epoxide that has formula C40H56O." [] synonym: "(5S,6R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6R)-beta-carotene 5,6-epoxide" EXACT [ChEBI:] synonym: "C40H56O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCRIPILOFSMFG-MLLMWRMGBO" RELATED InChIKey [ChEBI:] xref: Beilstein:1443891 "Beilstein Registry Number" is_a: CHEBI:27793 ! beta-carotene 5,6-epoxide [Term] id: CHEBI:35310 name: carotenone synonym: "carotenones" RELATED [ChEBI:] synonym: "ketocarotenoids" RELATED [ChEBI:] synonym: "ketoxanthophyll" RELATED [UniProt:] synonym: "oxocarotenoids" RELATED [ChEBI:] is_a: CHEBI:27325 ! xanthophyll [Term] id: CHEBI:35311 name: carotenoic acid synonym: "carotenoic acid" EXACT [ChEBI:] synonym: "carotenoic acids" RELATED [ChEBI:] is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27325 ! xanthophyll [Term] id: CHEBI:35312 name: pentoside synonym: "pentoside" EXACT [ChEBI:] synonym: "pentosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:35313 name: hexoside synonym: "hexoside" EXACT [ChEBI:] synonym: "hexosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:35314 name: glycosiduronic acid synonym: "glycosiduronic acid" EXACT [ChEBI:] synonym: "glycosiduronic acids" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:35315 name: deoxy hexoside synonym: "deoxy hexoside" EXACT [ChEBI:] synonym: "deoxy hexosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:35317 name: glycosylgalactose is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:35318 name: glycosylmannose is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:35319 name: O-glycosylglycoside synonym: "O-glycosylglycoside" EXACT [ChEBI:] synonym: "O-glycosylglycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:35321 name: (1S)-1-phenylethanamine alt_id: CHEBI:123058 def: "A 1-phenylethylamine that has formula C8H11N." [] synonym: "(-)-alpha-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "(1S)-1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:] synonym: "(S)-(-)-alpha-methylbenzylamine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQEUFEKYXDPUSK-ZETCQYMHBE" RELATED InChIKey [ChEBI:] synonym: "L(-)-alpha-methylbenzylamine" RELATED [NIST Chemistry WebBook:] synonym: "L-(-)-1-phenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "L-(-)-alpha-phenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "L-alpha-methylbenzylamine" RELATED [ChemIDplus:] xref: Beilstein:2204907 "Beilstein Registry Number" xref: ChemIDplus:2627-86-3 "CAS Registry Number" xref: Gmelin:2893 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2627-86-3 "CAS Registry Number" is_a: CHEBI:670 ! 1-phenylethylamine relationship: is_enantiomer_of CHEBI:35322 ! (1R)-1-phenylethanamine [Term] id: CHEBI:35322 name: (1R)-1-phenylethanamine alt_id: CHEBI:122882 def: "A 1-phenylethylamine that has formula C8H11N." [] synonym: "(1R)-1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaR)-alpha-methylbenzenemethanamine" RELATED [ChemIDplus:] synonym: "(R)-alpha-methylbenzenemethanamine" RELATED [NIST Chemistry WebBook:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "D-alpha-methylbenzylamine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQEUFEKYXDPUSK-SSDOTTSWBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2410916 "Beilstein Registry Number" xref: ChemIDplus:3886-69-9 "CAS Registry Number" xref: Gmelin:2894 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3886-69-9 "CAS Registry Number" is_a: CHEBI:670 ! 1-phenylethylamine relationship: is_enantiomer_of CHEBI:35321 ! (1S)-1-phenylethanamine [Term] id: CHEBI:35323 name: N-substituted amine alt_id: CHEBI:26802 alt_id: CHEBI:9301 synonym: "N-substituted amine" EXACT [ChEBI:] synonym: "N-substituted amines" RELATED [ChEBI:] synonym: "Substituted amine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06375 "KEGG COMPOUND" is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:35324 name: hydrazinium(1+) def: "A nitrogen hydride that has formula H5N2." [] synonym: "diazanium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NNH3(+)" RELATED [IUPAC:] synonym: "H5N2" RELATED FORMULA [ChEBI:] synonym: "hydrazinium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H4N2/c1-2/h1-2H2/p+1/fH5N2/h1H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAKJQQAXSVQMHS-QKNHCOKRCG" RELATED InChIKey [ChEBI:] synonym: "N2H5(+)" RELATED [IUPAC:] synonym: "N[NH3+]" RELATED SMILES [ChEBI:] xref: Gmelin:183 "Gmelin Registry Number" is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:15571 ! hydrazine relationship: is_conjugate_base_of CHEBI:35325 ! hydrazinium(2+) [Term] id: CHEBI:35325 name: hydrazinium(2+) def: "A nitrogen hydride that has formula H6N2." [] synonym: "[NH3+][NH3+]" RELATED SMILES [ChEBI:] synonym: "diazanediium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3NNH3(2+)" RELATED [IUPAC:] synonym: "H6N2" RELATED FORMULA [ChEBI:] synonym: "hydrazinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H6N2/c1-2/h1-2H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=DIDREYHESYMPRP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Gmelin:186 "Gmelin Registry Number" is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:35324 ! hydrazinium(1+) [Term] id: CHEBI:35326 name: tunaxanthin def: "A carotenol that has formula C40H56O2." [] synonym: "C40H56O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "epsilon,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIPAHAFBQLWRMC-DKLMTRRABY" RELATED InChIKey [ChEBI:] xref: Beilstein:2031575 "Beilstein Registry Number" is_a: CHEBI:23045 ! carotenol [Term] id: CHEBI:35327 name: astacin synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=RASZIXQTZOARSV-QISQUURKBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35310 ! carotenone relationship: has_parent_hydride CHEBI:17579 ! beta-carotene [Term] id: CHEBI:35328 name: spirilloxanthin synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=VAZQBTJCYODOSV-HZUCFJANBK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35329 ! carotenoid ether [Term] id: CHEBI:35329 name: carotenoid ether is_a: CHEBI:25698 ! ether is_a: CHEBI:27325 ! xanthophyll [Term] id: CHEBI:3533 name: cephaeline alt_id: CHEBI:524983 synonym: "7',10,11-trimethoxyemetan-6'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "C28H38N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cephaelin" RELATED [ChemIDplus:] synonym: "Cephaeline" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTGZHCFJNDAHEN-OZEXIGSWBY" RELATED InChIKey [ChEBI:] xref: Beilstein:100615 "Beilstein Registry Number" xref: ChemIDplus:483-17-0 "CAS Registry Number" xref: KEGG COMPOUND:483-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C09390 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36380 ! emetan [Term] id: CHEBI:35330 name: spheroidene synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=FJOCMTHZSURUFA-AXYGSFPTBF" RELATED InChIKey [ChEBI:] is_a: CHEBI:35329 ! carotenoid ether [Term] id: CHEBI:35331 name: rhodopin synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=CNYVJTJLUKKCGM-RGGGOQHIBM" RELATED InChIKey [ChEBI:] is_a: CHEBI:23045 ! carotenol [Term] id: CHEBI:35332 name: rhodopinol synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(CO)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+" RELATED InChI [ChEBI:] synonym: "InChIKey=XMXRPRQNVZIVTC-XQHLYSSHBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:23045 ! carotenol [Term] id: CHEBI:35333 name: 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid def: "A galacturonic acid that has formula C12H16O12." [] synonym: "4-O-(4-deoxy-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12?/m0/s1/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLVVMXFNKAHVEZ-LSFQKALGDR" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@@H]([C@H](OC2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33808 ! galacturonic acids [Term] id: CHEBI:35334 name: luteoxanthin synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)/C=C/C=C(C)/C=C/C34OC3(C)CC(O)CC4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=YNNRPBRNWWIQPQ-OMSIYMKDBN" RELATED InChIKey [ChEBI:] is_a: CHEBI:35307 ! epoxycarotenol [Term] id: CHEBI:35335 name: auroxanthin synonym: "CC(\\C=C\\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C/C=C(C)/C=C/C=C(\\C)C1OC2(C)CC(O)CC(C)(C)C2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+" RELATED InChI [ChEBI:] synonym: "InChIKey=YLUSVJDFTAATNS-BXOKDNRRBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35307 ! epoxycarotenol [Term] id: CHEBI:35336 name: lycophyll def: "A carotenol that has formula C40H56O2." [] synonym: "C40H56O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=JEVVKJMRZMXFBT-CCHFXWJWBA" RELATED InChIKey [ChEBI:] synonym: "psi,psi-carotene-1,1'-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2423142 "Beilstein Registry Number" is_a: CHEBI:23045 ! carotenol relationship: has_parent_hydride CHEBI:15948 ! lycopene [Term] id: CHEBI:35337 name: central nervous system stimulant synonym: "analeptic" RELATED [ChEBI:] synonym: "analeptic agent" RELATED [ChEBI:] synonym: "analeptic drug" RELATED [ChEBI:] synonym: "analeptics" RELATED [ChEBI:] synonym: "central nervous system stimulant" EXACT [ChEBI:] synonym: "central stimulant" RELATED [ChEBI:] synonym: "CNS stimulant" RELATED [ChEBI:] is_a: CHEBI:35470 ! central nervous system drug [Term] id: CHEBI:35338 name: amphetamines is_a: CHEBI:32952 ! amine relationship: has_role CHEBI:35337 ! central nervous system stimulant [Term] id: CHEBI:3534 name: cephalexin alt_id: CHEBI:100875 alt_id: CHEBI:107679 alt_id: CHEBI:142567 alt_id: CHEBI:164595 alt_id: CHEBI:234814 alt_id: CHEBI:369107 alt_id: CHEBI:417417 alt_id: CHEBI:551905 alt_id: CHEBI:655972 def: "A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid" RELATED [ChemIDplus:] synonym: "7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Cefalexin" RELATED [KEGG COMPOUND:] synonym: "cefalexina" RELATED INN [ChemIDplus:] synonym: "cefalexine" RELATED INN [ChemIDplus:] synonym: "cefalexinum" RELATED INN [ChemIDplus:] synonym: "Celexin" RELATED [ChemIDplus:] synonym: "Cepastar" RELATED [ChemIDplus:] synonym: "Cepexin" RELATED [ChemIDplus:] synonym: "Cephacillin" RELATED [ChemIDplus:] synonym: "Ceporexin" RELATED [ChemIDplus:] synonym: "CEX" RELATED [KEGG DRUG:] synonym: "InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1/f/h18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAIPMKNFIOOWCQ-KPHHXKKPDB" RELATED InChIKey [ChEBI:] xref: Beilstein:965503 "Beilstein Registry Number" xref: ChemIDplus:15686-71-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:12833570 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: DrugBank:DB00567 "DrugBank" xref: KEGG COMPOUND:15686-71-2 "CAS Registry Number" xref: KEGG COMPOUND:C06895 "KEGG COMPOUND" xref: KEGG DRUG:D00263 "KEGG DRUG" xref: Patent:US3275626 "Patent" xref: Patent:US3507861 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:59392 ! cephalexin(1-) [Term] id: CHEBI:35340 name: methamphetamine hydrochloride synonym: "(+)-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "(2S)-N-methyl-1-phenylpropan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H][N+]([H])(C)[C@@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C10H16ClN" RELATED FORMULA [ChEBI:] synonym: "d-methaphetamine hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1/fC10H16N.Cl/h11H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWXDDNPPQUTEOV-ASZMLAFTDB" RELATED InChIKey [ChEBI:] synonym: "methamphetamine hydrochloride" EXACT [ChemIDplus:] synonym: "methamphetaminium chloride" RELATED [ChemIDplus:] xref: Beilstein:5125268 "Beilstein Registry Number" xref: ChemIDplus:51-57-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:6809 ! methamphetamine [Term] id: CHEBI:35341 name: steroid alt_id: CHEBI:13687 alt_id: CHEBI:26768 alt_id: CHEBI:9263 def: "Any of naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from triterpenoids." [] synonym: "a steroid" RELATED [UniProt:] synonym: "Steroid" EXACT [KEGG COMPOUND:] synonym: "steroids" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00377 "KEGG COMPOUND" is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:35342 name: 17alpha-hydroxy steroid alt_id: CHEBI:13585 alt_id: CHEBI:19174 alt_id: CHEBI:782 synonym: "17-alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "17alpha-hydroxy steroids" RELATED [ChEBI:] synonym: "a 17alpha-hydroxysteroid" RELATED [UniProt:] xref: KEGG COMPOUND:C03336 "KEGG COMPOUND" is_a: CHEBI:36838 ! 17-hydroxy steroid [Term] id: CHEBI:35343 name: 17beta-hydroxy steroid alt_id: CHEBI:19176 alt_id: CHEBI:794 synonym: "17beta-hydroxy steroids" RELATED [ChEBI:] synonym: "17beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03051 "KEGG COMPOUND" is_a: CHEBI:36838 ! 17-hydroxy steroid [Term] id: CHEBI:35344 name: 21-hydroxy steroid alt_id: CHEBI:1300 alt_id: CHEBI:13596 alt_id: CHEBI:19803 synonym: "21-hydroxy steroids" RELATED [ChEBI:] synonym: "21-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "21-hydroxysteroids" RELATED [ChEBI:] synonym: "a 21-hydroxysteroid" RELATED [UniProt:] xref: KEGG COMPOUND:C02506 "KEGG COMPOUND" is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:35346 name: 11beta-hydroxy steroid alt_id: CHEBI:13774 alt_id: CHEBI:19134 alt_id: CHEBI:738 synonym: "11beta-hydroxy steroids" RELATED [ChEBI:] synonym: "11beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "11beta-hydroxysteroids" RELATED [ChEBI:] synonym: "an 11beta-hydroxysteroid" RELATED [UniProt:] xref: KEGG COMPOUND:C01058 "KEGG COMPOUND" is_a: CHEBI:36841 ! 11-hydroxy steroid [Term] id: CHEBI:35347 name: 3alpha-sterol alt_id: CHEBI:1715 alt_id: CHEBI:20240 synonym: "3alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "3alpha-hydroxysteroids" RELATED [ChEBI:] synonym: "3alpha-sterols" RELATED [ChEBI:] xref: KEGG COMPOUND:C03072 "KEGG COMPOUND" is_a: CHEBI:15889 ! sterol is_a: CHEBI:36835 ! 3alpha-hydroxy steroid [Term] id: CHEBI:35348 name: 3beta-sterol alt_id: CHEBI:1725 alt_id: CHEBI:20248 synonym: "3beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "3beta-hydroxysteroids" RELATED [ChEBI:] synonym: "3beta-sterols" RELATED [ChEBI:] xref: KEGG COMPOUND:C02945 "KEGG COMPOUND" is_a: CHEBI:15889 ! sterol is_a: CHEBI:36836 ! 3beta-hydroxy steroid [Term] id: CHEBI:35349 name: 7beta-hydroxy steroid alt_id: CHEBI:13202 alt_id: CHEBI:20802 alt_id: CHEBI:2297 synonym: "7beta-hydroxy steroids" RELATED [ChEBI:] synonym: "7beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "A 7beta-hydroxysteroid" RELATED [UniProt:] xref: KEGG COMPOUND:C02956 "KEGG COMPOUND" is_a: CHEBI:36844 ! 7-hydroxy steroid [Term] id: CHEBI:3535 name: cephalexin monohydrate def: "The hydrate of cephalexin." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(D-alpha-amino-alpha-phenylacetamido)-3-methyl-3-cephem-4-carboxylic acid monohydrate" RELATED [ChemIDplus:] synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17N3O4S.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefalexin hydrate" RELATED [ChEBI:] synonym: "cefalexin monohydrate" RELATED [ChEBI:] synonym: "cefalexin.H2O" RELATED [ChEBI:] synonym: "Cephalexin" RELATED [KEGG COMPOUND:] synonym: "cephalexin hydrate" RELATED [DrugBank:] synonym: "Cephalexin monohydrate" EXACT [KEGG COMPOUND:] synonym: "cephalexin.H2O" RELATED [ChEBI:] synonym: "InChI=1/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1/f/h18,22H;" RELATED InChI [ChEBI:] synonym: "InChIKey=AVGYWQBCYZHHPN-CZHRSHHDDL" RELATED InChIKey [ChEBI:] synonym: "O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8175806 "Beilstein Registry Number" xref: ChemIDplus:23325-78-2 "CAS Registry Number" xref: DrugBank:DB00567 "DrugBank" xref: KEGG COMPOUND:23325-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C08099 "KEGG COMPOUND" xref: KEGG DRUG:D00906 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:3534 ! cephalexin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35350 name: hydroxy steroid alt_id: CHEBI:24748 alt_id: CHEBI:5814 synonym: "hydroxy steroids" RELATED [ChEBI:] synonym: "Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "hydroxysteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C02159 "KEGG COMPOUND" is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:35352 name: organonitrogen compound def: "A compound containing at least one carbon-nitrogen bond." [] synonym: "organonitrogen compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "organonitrogens" RELATED [ChEBI:] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:35353 name: isocyanide def: "The isomer HN(+)#C(-) of hydrocyanic acid, HC#N, and its hydrocarbyl derivatives RNC (RN(+)#C(-))." [] synonym: "isocyanides" RELATED [ChEBI:] synonym: "isocyanides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:35356 name: dicarboximide def: "An imide in which the two acyl substituents on nitrogen are carboacyl groups." [] synonym: "[H]N(C([*])=O)C([*])=O" RELATED SMILES [ChEBI:] synonym: "dicarboximides" RELATED [ChEBI:] synonym: "secondary carboxamide" RELATED [ChEBI:] is_a: CHEBI:24782 ! imide [Term] id: CHEBI:35357 name: trialkanoylamine synonym: "[*]C(=O)N(C([*])=O)C([*])=O" RELATED SMILES [ChEBI:] synonym: "tertiary carboxamide" RELATED [ChEBI:] synonym: "trialkanoylamines" RELATED [ChEBI:] is_a: CHEBI:33258 ! triacylamine [Term] id: CHEBI:35358 name: sulfonamide def: "An amide of a sulfonic acid RS(=O)2NR'2." [] synonym: "[*]S(=O)(=O)N([*])[*]" RELATED SMILES [ChEBI:] synonym: "sulfonamides" RELATED [ChEBI:] synonym: "sulfonamides" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:2434548 "PubMed citation" is_a: CHEBI:33256 ! primary amide is_a: CHEBI:33552 ! sulfonic acid derivative [Term] id: CHEBI:35359 name: carboxamidine def: "Compounds having the structure RC(=NR)NR2. The term is used as a suffix in systematic nomenclature to denote the -C(=NH)NH2 group including its carbon atom." [] synonym: "Amidines" RELATED [KEGG COMPOUND:] synonym: "carboxamidines" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxamidines" RELATED [ChEBI:] xref: KEGG COMPOUND:C06060 "KEGG COMPOUND" is_a: CHEBI:2634 ! amidine is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:35360 name: sulfinamidine def: "Amidines of sulfinic acids, RS(=O)OH; thus RS(=NR)NR2." [] synonym: "sulfinamidines" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinamidines" RELATED [ChEBI:] is_a: CHEBI:2634 ! amidine [Term] id: CHEBI:35361 name: phosphinamidine def: "Derivatives of phosphinic acids R2P(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR." [] synonym: "phosphinamidines" RELATED [ChEBI:] synonym: "phosphinamidines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:2634 ! amidine [Term] id: CHEBI:35362 name: hydrazide def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH by -NRNR2 (R groups are commonly H)." [] synonym: "hydrazides" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazides" RELATED [ChEBI:] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:35363 name: carbohydrazide synonym: "carbohydrazides" EXACT IUPAC_NAME [IUPAC:] synonym: "carbohydrazides" RELATED [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:35362 ! hydrazide [Term] id: CHEBI:35365 name: metal oxide cage compound synonym: "metal oxide cage" RELATED [ChEBI:] synonym: "metal oxide cage complex" RELATED [ChEBI:] synonym: "metal oxide cage compounds" RELATED [ChEBI:] is_a: CHEBI:39024 ! clathrate compound [Term] id: CHEBI:35366 name: fatty acid alt_id: CHEBI:13633 alt_id: CHEBI:24024 alt_id: CHEBI:4984 def: "Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated." [] synonym: "acides gras" RELATED [ChemIDplus:] synonym: "CHO2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fatty acid" EXACT [KEGG COMPOUND:] synonym: "fatty acid" EXACT [UniProt:] synonym: "fatty acids" RELATED [ChEBI:] synonym: "fatty acids" EXACT IUPAC_NAME [IUPAC:] synonym: "Fettsaeure" RELATED [ChEBI:] synonym: "Fettsaeuren" RELATED [ChEBI:] synonym: "OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:14287444 "PubMed citation" xref: CiteXplore:14300208 "PubMed citation" xref: CiteXplore:14328676 "PubMed citation" xref: KEGG COMPOUND:C00162 "KEGG COMPOUND" is_a: CHEBI:18059 ! lipid is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:35367 name: thiocarboxylic acid anion synonym: "thiocarboxylates" RELATED [ChEBI:] synonym: "thiocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:35368 name: hexasaccharide synonym: "hexasaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:35369 name: pentasaccharide def: "An oligomer comprising five monomeric monosaccharide units." [] synonym: "pentasaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:3537 name: cefaloridine alt_id: CHEBI:234695 def: "A cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side groups." [] synonym: "(6R,7R)-8-oxo-3-(pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-(pyridinium-1-ylmethyl)-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)Cc1cccs1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H18N3O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefaloridin" RELATED [ChemIDplus:] synonym: "cefaloridina" RELATED INN [ChemIDplus:] synonym: "cefaloridine" RELATED INN [KEGG DRUG:] synonym: "cefaloridinum" RELATED INN [ChemIDplus:] synonym: "Cefalorizin" RELATED [ChemIDplus:] synonym: "Ceflorin" RELATED [ChemIDplus:] synonym: "Cepaloridin" RELATED [ChemIDplus:] synonym: "Cepalorin" RELATED [ChemIDplus:] synonym: "Cephaloridin" RELATED [ChemIDplus:] synonym: "Cephaloridine" RELATED [KEGG COMPOUND:] synonym: "Cephaloridinum" RELATED [ChemIDplus:] synonym: "InChI=1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZTQZXZIADLWOZ-ZUKAWQGZDG" RELATED InChIKey [ChEBI:] synonym: "N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylate" RELATED [ChemIDplus:] synonym: "N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylate" RELATED [ChemIDplus:] xref: Beilstein:4166301 "Beilstein Registry Number" xref: ChemIDplus:50-59-9 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: KEGG COMPOUND:50-59-9 "CAS Registry Number" xref: KEGG COMPOUND:C11754 "KEGG COMPOUND" xref: KEGG DRUG:50-59-9 "CAS Registry Number" xref: KEGG DRUG:D01075 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35370 name: (25R)-5beta-spirostan-1beta,3alpha-diol def: "A sapogenin that has formula C27H44O4." [] synonym: "(25R)-5beta-spirostan-1beta,3alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(25R)-5beta-spirostane-1beta,3alpha-diol" RELATED [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)[C@H](O)C[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCLLSOCDVMFDSK-FQXYYZOXBB" RELATED InChIKey [ChEBI:] is_a: CHEBI:26606 ! sapogenin [Term] id: CHEBI:35371 name: lipooligosaccharide alt_id: CHEBI:25053 alt_id: CHEBI:25060 synonym: "lipooligosaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:35372 name: D-fuconate alt_id: CHEBI:12928 alt_id: CHEBI:20938 def: "A fuconate that has formula C6H11O6." [] synonym: "6-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1/fC6H11O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFWIISVIFCMDK-ZOCKQBSXDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01680 "KEGG COMPOUND" is_a: CHEBI:24115 ! fuconate relationship: is_conjugate_base_of CHEBI:16824 ! D-fuconic acid [Term] id: CHEBI:35373 name: D-glucosaminide alt_id: CHEBI:20997 alt_id: CHEBI:4165 synonym: "C12H24N2O10(C6H11NO3)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucosaminide" EXACT [KEGG COMPOUND:] synonym: "D-glucosaminides" RELATED [ChEBI:] xref: KEGG COMPOUND:C06023 "KEGG COMPOUND" is_a: CHEBI:24587 ! hexosaminide [Term] id: CHEBI:35374 name: D-mannose 1-phosphate alt_id: CHEBI:21058 alt_id: CHEBI:4210 def: "A mannose phosphate that has formula C6H13O9P." [] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-mannose 1-phosphates" RELATED [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-NVVRAKJCDV" RELATED InChIKey [ChEBI:] synonym: "Mannose 1-phosphate" RELATED [ChemIDplus:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:27251-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C00636 "KEGG COMPOUND" is_a: CHEBI:21060 ! mannose phosphate relationship: has_functional_parent CHEBI:16024 ! D-mannose relationship: has_functional_parent CHEBI:4208 ! D-mannopyranose [Term] id: CHEBI:35375 name: alditol 6-phosphate alt_id: CHEBI:22296 alt_id: CHEBI:2557 synonym: "Alditol 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "alditol 6-phosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C02810 "KEGG COMPOUND" is_a: CHEBI:22297 ! alditol phosphate [Term] id: CHEBI:35376 name: alpha-L-arabinoside alt_id: CHEBI:10290 alt_id: CHEBI:22421 synonym: "alpha-L-Arabinoside" EXACT [KEGG COMPOUND:] synonym: "alpha-L-arabinosides" RELATED [ChEBI:] synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01032 "KEGG COMPOUND" is_a: CHEBI:22601 ! arabinoside [Term] id: CHEBI:35378 name: glycosylfructose synonym: "glycosylfructoses" RELATED [ChEBI:] is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:35379 name: glycosylpentose is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:35380 name: glycosylxylose is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:35381 name: monosaccharide alt_id: CHEBI:25407 alt_id: CHEBI:6984 def: "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars and amino sugars, and their derivatives, provided that the parent compound has a (potential) carbonyl group." [] synonym: "monosacarido" RELATED [ChEBI:] synonym: "monosacaridos" RELATED [IUPAC:] synonym: "Monosaccharid" RELATED [ChEBI:] synonym: "monosaccharide" EXACT [UniProt:] synonym: "Monosaccharide" EXACT [KEGG COMPOUND:] synonym: "monosaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "Monosacharid" RELATED [ChEBI:] xref: KEGG COMPOUND:C06698 "KEGG COMPOUND" is_a: CHEBI:16646 ! sugar [Term] id: CHEBI:35383 name: allarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen allarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:48915 ! allaric acid anion relationship: is_conjugate_acid_of CHEBI:37571 ! allarate(2-) relationship: is_conjugate_base_of CHEBI:22285 ! allaric acid [Term] id: CHEBI:35384 name: idarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen idarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:48870 ! idaric acid anion relationship: is_conjugate_acid_of CHEBI:35385 ! idarate(2-) relationship: is_conjugate_base_of CHEBI:24765 ! idaric acid [Term] id: CHEBI:35385 name: idarate(2-) synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "idarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48870 ! idaric acid anion relationship: is_conjugate_base_of CHEBI:35384 ! idarate(1-) [Term] id: CHEBI:35386 name: D-idarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen D-idarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35384 ! idarate(1-) relationship: is_conjugate_acid_of CHEBI:21040 ! D-idarate(2-) relationship: is_conjugate_base_of CHEBI:21041 ! D-idaric acid relationship: is_enantiomer_of CHEBI:35387 ! L-idarate(1-) [Term] id: CHEBI:35387 name: L-idarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen L-idarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35384 ! idarate(1-) relationship: is_conjugate_acid_of CHEBI:21332 ! L-idarate(2-) relationship: is_conjugate_base_of CHEBI:21333 ! L-idaric acid relationship: is_enantiomer_of CHEBI:35386 ! D-idarate(1-) [Term] id: CHEBI:35388 name: mannarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen mannarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:48917 ! mannaric acid anion relationship: is_conjugate_acid_of CHEBI:37539 ! mannarate(2-) relationship: is_conjugate_base_of CHEBI:25161 ! mannaric acid [Term] id: CHEBI:35389 name: altrarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "talarate" RELATED [ChEBI:] synonym: "talarate(1-)" RELATED [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:48916 ! altraric acid anion relationship: is_conjugate_acid_of CHEBI:37545 ! altrarate(2-) relationship: is_conjugate_base_of CHEBI:26847 ! altraric acid [Term] id: CHEBI:35390 name: galactarate(1-) def: "A galactaric acid anion that has formula C6H9O8." [] synonym: "(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen meso-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3+,4-/fC6H9O8/h11H/q-1/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-AZXQSKGWDX" RELATED InChIKey [ChEBI:] synonym: "O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:48871 ! galactaric acid anion relationship: is_conjugate_acid_of CHEBI:16537 ! galactarate(2-) relationship: is_conjugate_base_of CHEBI:30852 ! galactaric acid [Term] id: CHEBI:35391 name: aspartate(1-) alt_id: CHEBI:22659 alt_id: CHEBI:29992 def: "An alpha-amino-acid anion that has formula C4H6NO4." [] synonym: "2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "2-ammoniosuccinate" RELATED [ChEBI:] synonym: "[NH3+]C(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "aspartate(1-)" EXACT [JCBN:] synonym: "aspartic acid monoanion" RELATED [JCBN:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLJMWTZIZZHCS-VFVVEKEQCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:29995 ! aspartate(2-) relationship: is_conjugate_base_of CHEBI:22660 ! aspartic acid [Term] id: CHEBI:35392 name: glucarate(1-) synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "hydrogen glucarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48914 ! glucaric acid anion relationship: is_conjugate_acid_of CHEBI:30613 ! glucarate(2-) relationship: is_conjugate_base_of CHEBI:17301 ! glucaric acid [Term] id: CHEBI:35393 name: arabinarate(1-) synonym: "C5H7O7" RELATED FORMULA [ChEBI:] synonym: "hydrogen arabinarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:48918 ! arabinaric acid anion relationship: is_conjugate_acid_of CHEBI:37540 ! arabinarate(2-) relationship: is_conjugate_base_of CHEBI:22592 ! arabinaric acid [Term] id: CHEBI:35394 name: ribarate(1-) is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:48919 ! ribaric acid anion relationship: is_conjugate_acid_of CHEBI:48922 ! ribarate(2-) relationship: is_conjugate_base_of CHEBI:26551 ! ribaric acid [Term] id: CHEBI:35395 name: xylarate(1-) is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:48920 ! xylaric acid anion relationship: is_conjugate_acid_of CHEBI:48921 ! xylarate(2-) relationship: is_conjugate_base_of CHEBI:27337 ! xylaric acid [Term] id: CHEBI:35396 name: tartaric acid anion is_a: CHEBI:33798 ! tetraric acid anion [Term] id: CHEBI:35397 name: tartrate(1-) synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48929 ! 3-carboxy-2,3-dihydroxypropanoate relationship: is_conjugate_acid_of CHEBI:15193 ! tartrate(2-) relationship: is_conjugate_base_of CHEBI:26849 ! tartaric acid [Term] id: CHEBI:35398 name: L-tartrate(1-) def: "A tartrate(1-) that has formula C4H5O6." [] synonym: "(2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1/fC4H5O6/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-WZZQFJLJDA" RELATED InChIKey [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35397 ! tartrate(1-) relationship: is_conjugate_acid_of CHEBI:30924 ! L-tartrate(2-) relationship: is_conjugate_base_of CHEBI:15671 ! L-tartaric acid relationship: is_enantiomer_of CHEBI:35399 ! D-tartrate(1-) [Term] id: CHEBI:35399 name: D-tartrate(1-) def: "A tartrate(1-) that has formula C4H5O6." [] synonym: "(2S,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1/fC4H5O6/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-OEPBJMMBDO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3905888 "Beilstein Registry Number" xref: Gmelin:326915 "Gmelin Registry Number" is_a: CHEBI:35397 ! tartrate(1-) relationship: is_conjugate_acid_of CHEBI:30927 ! D-tartrate(2-) relationship: is_conjugate_base_of CHEBI:15672 ! D-tartaric acid relationship: is_enantiomer_of CHEBI:35398 ! L-tartrate(1-) [Term] id: CHEBI:3540 name: cephalotaxine alt_id: CHEBI:106810 def: "A benzazepine alkaloid that has formula C18H21NO4." [] synonym: "[H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cephalotaxine" EXACT [KEGG COMPOUND:] synonym: "cephalotaxine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMNCVRSYJBNGLD-KURKYZTEBL" RELATED InChIKey [ChEBI:] xref: Beilstein:628324 "Beilstein Registry Number" xref: ChemIDplus:24316-19-6 "CAS Registry Number" xref: KEGG COMPOUND:24316-19-6 "CAS Registry Number" xref: KEGG COMPOUND:C10580 "KEGG COMPOUND" is_a: CHEBI:38523 ! benzazepine alkaloid is_a: CHEBI:38527 ! benzazepine alkaloid fundamental parent [Term] id: CHEBI:35400 name: meso-tartrate(1-) def: "A 3-carboxy-2,3-dihydroxypropanoate that has formula C4H5O6." [] synonym: "[H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "hydrogen (2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+/fC4H4O6.H/q-2;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-URENDMQADD" RELATED InChIKey [ChEBI:] synonym: "rel-(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48929 ! 3-carboxy-2,3-dihydroxypropanoate relationship: is_conjugate_acid_of CHEBI:30928 ! meso-tartrate(2-) relationship: is_conjugate_base_of CHEBI:15673 ! meso-tartaric acid [Term] id: CHEBI:35401 name: chromium oxoacid synonym: "chromium oxoacid" EXACT [ChEBI:] synonym: "chromium oxoacids" RELATED [ChEBI:] synonym: "oxoacids of chromium" RELATED [ChEBI:] is_a: CHEBI:35403 ! chromium coordination entity is_a: CHEBI:36265 ! transition element oxoacid [Term] id: CHEBI:35402 name: chromium oxoanion synonym: "chromium oxoanion" EXACT [ChEBI:] synonym: "chromium oxoanions" RELATED [ChEBI:] synonym: "oxoanions of chromium" RELATED [ChEBI:] is_a: CHEBI:35403 ! chromium coordination entity is_a: CHEBI:35405 ! transition element oxoanion [Term] id: CHEBI:35403 name: chromium coordination entity synonym: "chromium coordination compounds" RELATED [ChEBI:] synonym: "chromium coordination entities" RELATED [ChEBI:] is_a: CHEBI:23237 ! chromium molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35404 name: chromate(2-) alt_id: CHEBI:23231 alt_id: CHEBI:29393 def: "A chromium oxoanion that has formula CrO4." [] synonym: "[CrO4](2-)" RELATED [MolBase:] synonym: "[O-][Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "chromate" EXACT IUPAC_NAME [IUPAC:] synonym: "chromate(VI)" RELATED [ChemIDplus:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "CrO4(2-)" RELATED [IUPAC:] synonym: "InChI=1/Cr.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCDOYSPFYFSLEW-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "tetraoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxochromate(2-)" RELATED [IUPAC:] synonym: "tetraoxochromate(VI)" RELATED [IUPAC:] xref: ChEBI:c0803 "UM-BBD compID" xref: ChemIDplus:11104-59-9 "CAS Registry Number" xref: ChemIDplus:13907-45-4 "CAS Registry Number" xref: Gmelin:2047 "Gmelin Registry Number" xref: MolBase:125 "MolBase" is_a: CHEBI:35402 ! chromium oxoanion relationship: is_conjugate_base_of CHEBI:33144 ! hydrogenchromate [Term] id: CHEBI:35405 name: transition element oxoanion synonym: "transition element oxoanions" RELATED [ChEBI:] synonym: "transition metal oxoanion" RELATED [ChEBI:] synonym: "transition metal oxoanions" RELATED [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:35406 name: oxoanion alt_id: CHEBI:33274 alt_id: CHEBI:33436 def: "An oxoanion is an anion derived from an oxoacid by loss of hydron(s) bound to oxygen." [] synonym: "oxoacid anions" RELATED [ChEBI:] synonym: "oxoanion" EXACT [ChEBI:] synonym: "oxoanions" RELATED [ChEBI:] is_a: CHEBI:25741 ! oxide is_a: CHEBI:33273 ! polyatomic anion [Term] id: CHEBI:35407 name: chromium halide synonym: "chromium halide" EXACT [ChEBI:] synonym: "chromium halides" RELATED [ChEBI:] is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:35408 name: chromium fluoride synonym: "chromium fluorides" RELATED [ChEBI:] is_a: CHEBI:35407 ! chromium halide [Term] id: CHEBI:35409 name: organochromium compound def: "A compound containing at least one carbon-chromium bond." [] synonym: "organochromium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:35410 name: primary diamine alt_id: CHEBI:26264 alt_id: CHEBI:8408 def: "A primary diamine is a compound derived from a hydrocarbon by replacing two hydrogen atoms by amino groups." [] synonym: "N[*]N" RELATED SMILES [ChEBI:] synonym: "Primary diamine" EXACT [KEGG COMPOUND:] synonym: "primary diamines" EXACT IUPAC_NAME [IUPAC:] synonym: "primary diamines" RELATED [ChEBI:] xref: KEGG COMPOUND:C02311 "KEGG COMPOUND" is_a: CHEBI:23666 ! diamine [Term] id: CHEBI:35411 name: alkane-alpha,omega-diamine alt_id: CHEBI:10204 alt_id: CHEBI:13775 alt_id: CHEBI:13808 alt_id: CHEBI:22316 alt_id: CHEBI:2577 synonym: "Alkane-alpha,omega-diamine" EXACT [KEGG COMPOUND:] synonym: "alkane-alpha,omega-diamines" RELATED [ChEBI:] synonym: "alpha,omega-Diamine" RELATED [KEGG COMPOUND:] synonym: "H4N2(CH2)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02896 "KEGG COMPOUND" xref: KEGG COMPOUND:C03687 "KEGG COMPOUND" is_a: CHEBI:35410 ! primary diamine is_a: CHEBI:46687 ! diazaalkane [Term] id: CHEBI:35412 name: aminal def: "Compounds having two amino groups bonded to the same carbon, R2C(NR2)2." [] synonym: "[*]N([*])C([*])([*])N([*])[*]" RELATED SMILES [ChEBI:] synonym: "aminals" RELATED [ChEBI:] synonym: "aminals" EXACT IUPAC_NAME [IUPAC:] synonym: "geminal diamines" RELATED [IUPAC:] is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:35413 name: methanediamine def: "An aminal that has formula CH6N2." [] synonym: "CH6N2" RELATED FORMULA [ChEBI:] synonym: "diaminomethane" RELATED [ChemIDplus:] synonym: "InChI=1/CH6N2/c2-1-3/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RTWNYYOXLSILQN-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "methanediamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCN" RELATED SMILES [ChEBI:] xref: Beilstein:1696889 "Beilstein Registry Number" xref: ChemIDplus:2372-88-5 "CAS Registry Number" xref: Gmelin:163933 "Gmelin Registry Number" is_a: CHEBI:35410 ! primary diamine is_a: CHEBI:35412 ! aminal [Term] id: CHEBI:35414 name: N-acetyldiamine alt_id: CHEBI:13791 alt_id: CHEBI:21606 alt_id: CHEBI:7199 synonym: "an N-acetyldiamine" RELATED [UniProt:] synonym: "N-Acetyldiamine" EXACT [KEGG COMPOUND:] synonym: "N-acetyldiamines" RELATED [ChEBI:] xref: KEGG COMPOUND:C02297 "KEGG COMPOUND" is_a: CHEBI:23666 ! diamine [Term] id: CHEBI:35415 name: alpha-amino-acid residue cation synonym: "alpha-amino-acid residue cations" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue [Term] id: CHEBI:35416 name: alpha-amino-acid residue anion synonym: "alpha-amino-acid residue anions" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue [Term] id: CHEBI:35417 name: alpha-amino-acid residue radical synonym: "alpha-amino-acid residue radicals" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue [Term] id: CHEBI:35418 name: N-acetylneuraminate alt_id: CHEBI:12471 alt_id: CHEBI:12579 alt_id: CHEBI:21617 alt_id: CHEBI:33987 def: "A member of the N-acetylneuraminates that has formula C11H18NO9." [] synonym: "5-acetamido-3,5-dideoxy-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C11H18NO9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1/fC11H18NO9/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-XJRJFHAWDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:21619 ! N-acetylneuraminates relationship: is_conjugate_base_of CHEBI:17012 ! N-acetylneuraminic acid [Term] id: CHEBI:35419 name: 26-hydroxycholesterol 3-sulfate def: "A steroid sulfate that has formula C27H46O5S." [] synonym: "26-hydroxycholest-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H46O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCSROMOVNFYJNF-MTMNLOEDDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:17703 ! 26-hydroxycholesterol [Term] id: CHEBI:3542 name: cephalothin sodium alt_id: CHEBI:578059 def: "An organic sodium salt that has formula C16H15N2O6S2.Na." [] synonym: "7-(Thiophene-2-acetamido)cephalosporanic acid sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].[H][C@@]2(NC(=O)Cc1cccs1)C(=O)N3C(C([O-])=O)=C(COC(C)=O)CS[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "C16H15N2O6S2.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefalotin sodium" RELATED [KEGG COMPOUND:] synonym: "Cefalotina sodica" RELATED [ChemIDplus:] synonym: "Cephalothin sodium" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1/fC16H15N2O6S2.Na/h17H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VUFGUVLLDPOSBC-ZWNAVFCRDH" RELATED InChIKey [ChEBI:] synonym: "Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChemIDplus:] synonym: "sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium cefalotin" RELATED [ChemIDplus:] synonym: "Sodium cephalothin" RELATED [ChemIDplus:] synonym: "Sodium cephalotin" RELATED [ChemIDplus:] xref: Beilstein:4120707 "Beilstein Registry Number" xref: ChemIDplus:58-71-9 "CAS Registry Number" xref: DrugBank:DB00456 "DrugBank" xref: KEGG COMPOUND:C08100 "KEGG COMPOUND" xref: KEGG DRUG:D00907 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:124991 ! cefalotin [Term] id: CHEBI:35420 name: pregnenolone sulfate def: "A steroid sulfate that has formula C21H32O5S." [] synonym: "(3beta)-3-(sulfooxy)pregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "20-oxopregn-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pregnen-3beta-ol-20-one sulfate" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C21H32O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIJBBUIOWGGQOP-UZKXBOFGDR" RELATED InChIKey [ChEBI:] synonym: "pregnenolone sulfate" EXACT [ChemIDplus:] xref: Beilstein:2632294 "Beilstein Registry Number" xref: ChemIDplus:1247-64-9 "CAS Registry Number" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:35421 name: lithocholic acid sulfate alt_id: CHEBI:542207 def: "A steroid sulfate that has formula C24H40O6S." [] synonym: "(3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid" RELATED [ChEBI:] synonym: "3alpha-sulfooxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/f/h25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=AXDXVEYHEODSPN-AOTAMQMSDH" RELATED InChIKey [ChEBI:] synonym: "lithocholic acid 3-sulfate" RELATED [ChEBI:] synonym: "sulfolithocholic acid" RELATED [ChemIDplus:] xref: ChemIDplus:34669-57-3 "CAS Registry Number" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:16325 ! lithocholic acid [Term] id: CHEBI:35422 name: 4-nitrophenyl hydrogen sulfate def: "An aryl sulfate that has formula C6H5NO6S." [] synonym: "4-nitrophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "C6H5NO6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBGHTSSFSSUKLR-KZFATGLACI" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "p-nitrophenol sulfate" RELATED [ChemIDplus:] synonym: "p-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "para-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "sulfuric acid mono(4-nitrophenyl) ester" RELATED [ChemIDplus:] xref: ChemIDplus:1080-04-2 "CAS Registry Number" is_a: CHEBI:37919 ! aryl sulfate relationship: has_functional_parent CHEBI:16836 ! 4-nitrophenol [Term] id: CHEBI:35423 name: L-arabinose 1-phosphate alt_id: CHEBI:21233 alt_id: CHEBI:6183 def: "An arabinose phosphate that has formula C5H11O8P." [] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5?/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILXHFXFPPZGENN-PTAVUVSZDA" RELATED InChIKey [ChEBI:] synonym: "L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "L-arabinose 1-phosphates" RELATED [ChEBI:] synonym: "O[C@H]1COC(OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06238 "KEGG COMPOUND" is_a: CHEBI:22600 ! arabinose phosphate relationship: has_functional_parent CHEBI:30849 ! L-arabinose [Term] id: CHEBI:35424 name: 2-acetamidofluorene N-sulfate def: "A hydroxylamine O-sulfonic acid that has formula C15H13NO5S." [] synonym: "2-acetylaminofluorene N-sulfate" RELATED [ChemIDplus:] synonym: "2-acetylaminofluorene-N-sulfate" RELATED [ChemIDplus:] synonym: "C15H13NO5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=VAQHXJKAFOKQTD-GPQMBLKYCD" RELATED InChIKey [ChEBI:] synonym: "N-(9H-fluoren-2-yl)-N-(sulfooxy)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(9H-fluoren-2-yl)-N-acetylhydroxylamine-O-sulfonic acid" RELATED [ChEBI:] synonym: "N-(sulfoxy)-2-fluorenylacetamide" RELATED [ChemIDplus:] synonym: "N-sulfonyloxy-2-acetylaminofluorene" RELATED [ChemIDplus:] xref: Beilstein:6874094 "Beilstein Registry Number" xref: ChemIDplus:16808-85-8 "CAS Registry Number" is_a: CHEBI:38025 ! hydroxylamine O-sulfonic acid relationship: has_functional_parent CHEBI:15429 ! hydroxylamine relationship: has_functional_parent CHEBI:17356 ! 2-acetamidofluorene [Term] id: CHEBI:35425 name: D-ribose 1-phosphate alt_id: CHEBI:21081 alt_id: CHEBI:4236 def: "A ribose monophosphate that has formula C5H11O8P." [] synonym: "1-O-phosphono-D-ribofuranose" RELATED [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-ribose 1-phosphates" RELATED [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJDFQJKERBOBM-ZWPCRUHNDF" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:14075-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C00620 "KEGG COMPOUND" is_a: CHEBI:35159 ! ribose monophosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:35426 name: ortho-fused bicyclic arene synonym: "ortho-fused bicyclic arene" EXACT [ChEBI:] synonym: "ortho-fused bicyclic arenes" RELATED [ChEBI:] is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon [Term] id: CHEBI:35427 name: ortho-fused polycyclic hydrocarbon synonym: "ortho-fused polycyclic hydrocarbon" EXACT [ChEBI:] synonym: "ortho-fused polycyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33637 ! ortho-fused compound [Term] id: CHEBI:35428 name: ortho-fused bicyclic hydrocarbon synonym: "ortho-fused bicyclic hydrocarbon" EXACT [ChEBI:] synonym: "ortho-fused bicyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33637 ! ortho-fused compound is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:3543 name: cephamycin C synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1/f/h19,22,24H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXWBXEWUSAABOA-OTHQWERVDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:55429 ! cephamycin [Term] id: CHEBI:35430 name: 3,3'-diiodothyronine def: "An iodothyronine that has formula C15H13I2NO4." [] synonym: "2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" RELATED [ChEBI:] synonym: "3,3'-diiodothyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-T2" RELATED [ChemIDplus:] synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPCJBZABTUOGNM-UYBDAZJACK" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine" RELATED [IUPAC:] xref: Beilstein:2674477 "Beilstein Registry Number" xref: ChemIDplus:70-40-6 "CAS Registry Number" is_a: CHEBI:24864 ! iodothyronine [Term] id: CHEBI:35431 name: 3,3'-diiodo-L-thyronine sulfate def: "A O-sulfoamino acid that has formula C15H13I2NO7S." [] synonym: "3,3'-diiodothyronine-4-sulfate" RELATED [ChemIDplus:] synonym: "3,3'-T2 sulfate" RELATED [ChemIDplus:] synonym: "3,3'-T2S" RELATED [ChemIDplus:] synonym: "3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" RELATED [ChemIDplus:] synonym: "C15H13I2NO7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1/f/h19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBAZIIRGURJZJA-QGCFZMGZDL" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8167585 "Beilstein Registry Number" xref: ChemIDplus:64192-57-0 "CAS Registry Number" is_a: CHEBI:37862 ! O-sulfoamino acid is_a: CHEBI:37919 ! aryl sulfate relationship: has_functional_parent CHEBI:45698 ! 3,3'-diiodo-L-thyronine [Term] id: CHEBI:35432 name: 3,3',5-triiodo-L-thyronine sulfate def: "A O-sulfoamino acid that has formula C15H12I3NO7S." [] synonym: "(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid" RELATED [ChEBI:] synonym: "3,5-diiodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12I3NO7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1/f/h20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBQYQXVJBNDCGY-ZMELDOHUDA" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "triiodothyronine sulfate" RELATED [ChemIDplus:] synonym: "triiodothyronine sulfuric ester" RELATED [ChemIDplus:] xref: Beilstein:8171387 "Beilstein Registry Number" xref: ChemIDplus:31135-55-4 "CAS Registry Number" is_a: CHEBI:37862 ! O-sulfoamino acid is_a: CHEBI:37919 ! aryl sulfate relationship: has_functional_parent CHEBI:18258 ! 3,3',5-triiodo-L-thyronine [Term] id: CHEBI:35433 name: calcium bis(dihydrogenphosphate) alt_id: CHEBI:32597 alt_id: CHEBI:34855 def: "A calcium salt that has formula CaH4O8P2." [] synonym: "[Ca++].OP(O)([O-])=O.OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "acid calcium phosphate" RELATED [ChemIDplus:] synonym: "Ca(H2PO4)2" RELATED [IUPAC:] synonym: "CaH4O8P2" RELATED FORMULA [ChEBI:] synonym: "Calcium biphosphate" RELATED [KEGG COMPOUND:] synonym: "calcium bis(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "calcium bis(dihydrogenphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium dihydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "calcium superphosphate" RELATED [ChemIDplus:] synonym: "InChI=1/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2/fCa.2H2O4P/h;2*1-2H/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYRMJZQKEFZXMX-NPNQEWMWCH" RELATED InChIKey [ChEBI:] synonym: "Monobasic calcium phosphate" RELATED [KEGG COMPOUND:] synonym: "monocalcium orthophosphate" RELATED [ChemIDplus:] synonym: "Monocalcium phosphate" RELATED [KEGG COMPOUND:] synonym: "monocalcium phosphate, monobasic" RELATED [ChemIDplus:] synonym: "phosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "primary calcium phosphate" RELATED [ChemIDplus:] xref: ChemIDplus:7758-23-8 "CAS Registry Number" xref: KEGG COMPOUND:7758-23-8 "CAS Registry Number" xref: KEGG COMPOUND:C13556 "KEGG COMPOUND" is_a: CHEBI:35156 ! calcium salt [Term] id: CHEBI:35434 name: 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol alt_id: CHEBI:230505 alt_id: CHEBI:32920 alt_id: CHEBI:34318 alt_id: CHEBI:47580 alt_id: CHEBI:49810 synonym: "3,3',5,5'-Tetrachloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL" RELATED [PDBeChem:] synonym: "C12H6Cl4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCYDXOVJXVALHY-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1886240 "Beilstein Registry Number" xref: ChemIDplus:13049-13-3 "CAS Registry Number" xref: KEGG COMPOUND:13049-13-3 "CAS Registry Number" xref: KEGG COMPOUND:C14194 "KEGG COMPOUND" xref: PDBeChem:PCQ "PDBeChem" relationship: has_functional_parent CHEBI:34367 ! biphenyl-4,4'-diol relationship: has_functional_parent CHEBI:35445 ! 3,3',5,5'-tetrachlorobiphenyl [Term] id: CHEBI:35435 name: 4'-amino-biphenyl-4-ol synonym: "4'-amino-4-biphenylol" RELATED [ChemIDplus:] synonym: "4'-amino-[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-4'-hydroxybiphenol" RELATED [ChemIDplus:] synonym: "4-amino-4'-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "C12H11NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQZZZAFQKXTFKH-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1204-79-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:1784 ! biphenyl-4-amine [Term] id: CHEBI:35436 name: D-glucoside alt_id: CHEBI:21009 alt_id: CHEBI:4173 synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucoside" EXACT [KEGG COMPOUND:] synonym: "D-glucosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C01798 "KEGG COMPOUND" is_a: CHEBI:24278 ! glucoside [Term] id: CHEBI:35437 name: calcium difluoride def: "A calcium salt that has formula CaF2." [] synonym: "[F-].[F-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "CaF2" RELATED [IUPAC:] synonym: "CaF2" RELATED FORMULA [ChEBI:] synonym: "calcium difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium fluoride" RELATED [ChemIDplus:] synonym: "fluorite" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Ca.2FH/h;2*1H/q+2;;/p-2/fCa.2F/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUKWITHWXAAZEY-ZJUWWPKJCV" RELATED InChIKey [ChEBI:] synonym: "Kalziumdifluorid" RELATED [ChEBI:] synonym: "Kalziumfluorid" RELATED [ChEBI:] xref: ChemIDplus:7789-75-5 "CAS Registry Number" xref: Gmelin:18380 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7789-75-5 "CAS Registry Number" is_a: CHEBI:35156 ! calcium salt [Term] id: CHEBI:35438 name: nickel coordination entity synonym: "nickel coordination compounds" RELATED [ChEBI:] synonym: "nickel coordination entities" RELATED [ChEBI:] synonym: "nickel coordination entity" EXACT [ChEBI:] is_a: CHEBI:33748 ! nickel molecular entity [Term] id: CHEBI:35439 name: pentacyanonickelate(3-) synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:35440 name: (1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol def: "A cis-3-phenylcyclohexa-3,5-diene-1,2-diol that has formula C12H12O2." [] synonym: "(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMAHGMFKBJHGME-NEPJUHHUBW" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:10868848 "Beilstein Registry Number" is_a: CHEBI:15599 ! cis-3-phenylcyclohexa-3,5-diene-1,2-diol relationship: is_enantiomer_of CHEBI:32922 ! (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:35441 name: antiinfective drug def: "A substance used in the prophylaxis or therapy of infectious diseases." [] synonym: "anti-infective agents" RELATED [ChEBI:] synonym: "anti-infective drugs" RELATED [ChEBI:] synonym: "antiinfective agent" RELATED [ChEBI:] synonym: "antiinfective agents" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35442 name: antiparasitic drug def: "A drug used to treat or prevent parasitic infections." [] synonym: "antiparasitic drugs" RELATED [ChEBI:] synonym: "antiparasitics" RELATED [ChEBI:] synonym: "parasiticides" RELATED [ChEBI:] is_a: CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:35443 name: anthelminthic drug def: "Substance intended to kill parasitic worms (helminths)." [] synonym: "anthelminthic" EXACT IUPAC_NAME [IUPAC:] synonym: "anthelmintic" RELATED [IUPAC:] synonym: "anthelmintics" RELATED [ChEBI:] synonym: "antihelminth" RELATED [ChEBI:] synonym: "antihelmintico" RELATED [ChEBI:] is_a: CHEBI:35442 ! antiparasitic drug [Term] id: CHEBI:35444 name: antinematodal drug def: "A substance used in the treatment or control of nematode infestations." [] synonym: "antinematodal agent" RELATED [ChEBI:] synonym: "antinematodal drugs" RELATED [ChEBI:] synonym: "antinematodals" RELATED [ChEBI:] is_a: CHEBI:25491 ! nematicide is_a: CHEBI:35443 ! anthelminthic drug [Term] id: CHEBI:35445 name: 3,3',5,5'-tetrachlorobiphenyl alt_id: CHEBI:363313 def: "A tetrachlorobiphenyl that has formula C12H6Cl4." [] synonym: "1,1'-Biphenyl, 3,3',5,5'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "3,3',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',5,5'-tetrachlorobiphenyl" EXACT [ChemIDplus:] synonym: "3,3',5,5'-tetrachlorodiphenyl" RELATED [ChemIDplus:] synonym: "3,5,3',5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTMWFJSRHLYRPY-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:1964690 "Beilstein Registry Number" xref: ChemIDplus:33284-52-5 "CAS Registry Number" xref: NIST Chemistry WebBook:33284-52-5 "CAS Registry Number" is_a: CHEBI:36720 ! tetrachlorobiphenyl [Term] id: CHEBI:35446 name: chlorobiphenyl synonym: "chlorobiphenyls" RELATED [ChEBI:] is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:36686 ! chloroarene [Term] id: CHEBI:35447 name: biphenyl-4-yl group synonym: "1,1'-biphenyl-4-yl" RELATED [ChEBI:] synonym: "[1,1'-biphenyl]-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-4-yl" RELATED [ChEBI:] synonym: "C12H9" RELATED FORMULA [ChEBI:] synonym: "phenylphenyl" RELATED [IUPAC:] is_a: CHEBI:33338 ! aryl group relationship: is_substituent_group_from CHEBI:17097 ! biphenyl [Term] id: CHEBI:35448 name: 1,2-phenylene group synonym: "1,2-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4" RELATED FORMULA [ChEBI:] synonym: "o-phenylene" RELATED [ChEBI:] is_a: CHEBI:30790 ! phenylene group [Term] id: CHEBI:35449 name: 1,3-phenylene group synonym: "1,3-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4" RELATED FORMULA [ChEBI:] synonym: "m-phenylene" RELATED [ChEBI:] is_a: CHEBI:30790 ! phenylene group [Term] id: CHEBI:3545 name: cephapirin sodium def: "The sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci." [] synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H16N3NaO6S2" RELATED FORMULA [ChEBI:] synonym: "Cefapirin sodium" RELATED [KEGG COMPOUND:] synonym: "Cephapirin sodium" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1/fC17H16N3O6S2.Na/h19H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEOUKPOQQEQSX-MTVRMRDJDL" RELATED InChIKey [ChEBI:] synonym: "monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChemIDplus:] synonym: "sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7-(pyrid-4-ylthioacetamido)cephalosporanate" RELATED [ChEBI:] synonym: "Sodium cefapirin" RELATED [KEGG COMPOUND:] xref: Beilstein:4900637 "Beilstein Registry Number" xref: ChemIDplus:24356-60-3 "CAS Registry Number" xref: DrugBank:DB01139 "DrugBank" xref: KEGG COMPOUND:24356-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C08101 "KEGG COMPOUND" xref: KEGG DRUG:D00908 "KEGG DRUG" xref: Patent:US3422100 "Patent" xref: Patent:US3503967 "Patent" xref: Patent:US3578661 "Patent" is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59217 ! cephapirin(1-) relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35450 name: 1,4-phenylene group synonym: "1,4-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4" RELATED FORMULA [ChEBI:] synonym: "p-phenylene" RELATED [ChEBI:] is_a: CHEBI:30790 ! phenylene group [Term] id: CHEBI:35451 name: UDP-D-mannose def: "A UDP-sugar that has formula C15H24N2O17P2." [] synonym: "C15H24N2O17P2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12+,13-,14?/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-WADCLPMWDM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Udp mannose" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-mannopyranosyl ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine diphosphate mannose" RELATED [ChemIDplus:] xref: ChemIDplus:16375-64-7 "CAS Registry Number" is_a: CHEBI:17297 ! UDP-sugar [Term] id: CHEBI:35452 name: dTDP-L-rhamnose def: "A dTDP-sugar that has formula C16H26N2O15P2." [] synonym: "C16H26N2O15P2" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Dtdp-L-rhamnose" EXACT [ChemIDplus:] synonym: "InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOSQFDVXNQFKBY-KKXBLXLDDU" RELATED InChIKey [ChEBI:] synonym: "Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester" RELATED [ChemIDplus:] synonym: "thymidine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Thymidine diphosphate rhamnose" RELATED [ChemIDplus:] synonym: "Thymidine diphosphate-L-rhamnose" RELATED [ChemIDplus:] xref: ChemIDplus:2147-59-3 "CAS Registry Number" is_a: CHEBI:23557 ! dTDP-sugar [Term] id: CHEBI:35453 name: 5-dehydro-4-deoxy-D-glucarate(1-) synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "hydrogen 3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:33801 ! D-glucarate(1-) relationship: is_conjugate_acid_of CHEBI:42819 ! 5-dehydro-4-deoxy-D-glucarate(2-) relationship: is_conjugate_base_of CHEBI:16369 ! 5-dehydro-4-deoxy-D-glucaric acid [Term] id: CHEBI:35455 name: 1-naphthyl isothiocyanate synonym: "1-isothiocyanatonaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Naphthylisothiocyanate" RELATED [ChemIDplus:] synonym: "alpha-Naphthyl isothiocyanate" RELATED [ChemIDplus:] synonym: "ANIT" RELATED [ChemIDplus:] synonym: "InChI=1/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBDOSUUXMYMWQH-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "S=C=Nc1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:637868 "Beilstein Registry Number" xref: ChemIDplus:551-06-4 "CAS Registry Number" is_a: CHEBI:52221 ! isothiocyanate relationship: has_parent_hydride CHEBI:16482 ! naphthalene relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:35456 name: cadmium dichloride def: "A cadmium coordination entity that has formula CdCl2." [] synonym: "[CdCl2]" RELATED [MolBase:] synonym: "Caddy" RELATED [ChemIDplus:] synonym: "cadmium chloride" RELATED [ChemIDplus:] synonym: "cadmium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CdCl2" RELATED [IUPAC:] synonym: "CdCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cd]Cl" RELATED SMILES [ChEBI:] synonym: "Dichlorocadmium" RELATED [ChemIDplus:] synonym: "InChI=1/Cd.2ClH/h;2*1H/q+2;;/p-2/fCd.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKYOUMDCQGMQQO-YJWIUFBSCR" RELATED InChIKey [ChEBI:] synonym: "Kadmiumchlorid" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:10108-64-2 "CAS Registry Number" xref: Gmelin:912918 "Gmelin Registry Number" xref: MolBase:1667 "MolBase" xref: NIST Chemistry WebBook:10108-64-2 "CAS Registry Number" is_a: CHEBI:36565 ! cadmium coordination entity [Term] id: CHEBI:35457 name: angiotensin-converting enzyme inhibitor synonym: "ACE inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor is_a: CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:35458 name: cerium trichloride def: "A cerium coordination entity that has formula CeCl3." [] synonym: "[CeCl3]" RELATED [ChEBI:] synonym: "CeCl3" RELATED [IUPAC:] synonym: "CeCl3" RELATED FORMULA [ChEBI:] synonym: "cerium chloride" RELATED [NIST Chemistry WebBook:] synonym: "cerium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cerous chloride" RELATED [ChemIDplus:] synonym: "cerous(III) chloride" RELATED [ChemIDplus:] synonym: "Cl[Ce](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ce.3ClH/h;3*1H/q+3;;;/p-3/fCe.3Cl/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYLVYHXQOHJDJL-ZAXHZHHZCA" RELATED InChIKey [ChEBI:] synonym: "trichloridocerium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:11098-86-5 "CAS Registry Number" xref: ChemIDplus:7790-86-5 "CAS Registry Number" xref: Gmelin:1828 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7790-86-5 "CAS Registry Number" is_a: CHEBI:37262 ! cerium coordination entity [Term] id: CHEBI:35459 name: diisononyl phthalate def: "A phthalate ester that has formula C26H42O4." [] synonym: "1,2-Benzenedicarboxylic acid, diisononyl ester" RELATED [ChemIDplus:] synonym: "bis(7-methyloctyl) phthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C" RELATED SMILES [ChEBI:] synonym: "Diisononyl phthalate" EXACT [KEGG COMPOUND:] synonym: "Enj 2065" RELATED [ChemIDplus:] synonym: "InChI=1/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HBGGXOJOCNVPFY-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Phthalic acid, diisononyl ester" RELATED [ChemIDplus:] xref: ChemIDplus:28553-12-0 "CAS Registry Number" xref: KEGG COMPOUND:28553-12-0 "CAS Registry Number" xref: KEGG COMPOUND:C15221 "KEGG COMPOUND" is_a: CHEBI:35484 ! phthalate ester [Term] id: CHEBI:35460 name: dimethyl maleate def: "A maleate ester that has formula C6H8O4." [] synonym: "2-Butenedioic acid (2Z)-, dimethyl ester" RELATED [ChemIDplus:] synonym: "2-Butenedioic acid (Z)-, dimethyl ester" RELATED [ChemIDplus:] synonym: "2-Butenedioic acid, dimethyl ester, (Z)-" RELATED [ChemIDplus:] synonym: "C6H8O4" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)\\C=C/C(=O)OC" RELATED SMILES [ChEBI:] synonym: "dimethyl (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl cis-ethylenedicarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCRTTXIJACKKU-ARJAWSKDBU" RELATED InChIKey [ChEBI:] synonym: "Maleic acid, dimethyl ester" RELATED [ChemIDplus:] synonym: "Methyl maleate" RELATED [NIST Chemistry WebBook:] xref: Beilstein:471705 "Beilstein Registry Number" xref: ChemIDplus:624-48-6 "CAS Registry Number" xref: NIST Chemistry WebBook:624-48-6 "CAS Registry Number" is_a: CHEBI:35486 ! maleate ester [Term] id: CHEBI:35464 name: (Z)-hexadec-11-enoic acid def: "A hexadecenoic acid that has formula C16H30O2." [] synonym: "(11Z)-hexadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-hexadecenoic acid" RELATED [ChemIDplus:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGMYDQCXGIMHLL-JMMJYVQQDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1868541 "Beilstein Registry Number" xref: ChemIDplus:2271-34-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01030262 "LIPID MAPS instance" is_a: CHEBI:24548 ! hexadecenoic acid [Term] id: CHEBI:35465 name: (Z)-hexadec-7-enoic acid def: "A C16 fatty acid having a (Z)-double bond at the 7-position." [] synonym: "(7Z)-hexadec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-7-hexadecenoic acid" RELATED [ChemIDplus:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJHOFUXBXJNUAC-FOAXPJQEDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1909930 "Beilstein Registry Number" xref: ChemIDplus:2416-19-5 "CAS Registry Number" is_a: CHEBI:24548 ! hexadecenoic acid [Term] id: CHEBI:35467 name: phosphorodiamide is_a: CHEBI:17102 ! phosphoramide [Term] id: CHEBI:35468 name: triazene def: "A nitrogen hydride that has formula H3N3." [] synonym: "1-triazene" RELATED [ChemIDplus:] synonym: "H3N3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/H3N3/c1-3-2/h(H3,1,2)/f/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AYNNSCRYTDRFCP-FSFMBMAICC" RELATED InChIKey [ChEBI:] synonym: "NN=N" RELATED SMILES [ChEBI:] synonym: "triaz-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "triazene" EXACT [NIST Chemistry WebBook:] xref: ChemIDplus:15056-34-5 "CAS Registry Number" xref: Gmelin:49028 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15056-34-5 "CAS Registry Number" is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:35469 name: antidepressant def: "Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions." [] synonym: "antidepressant drugs" RELATED [ChEBI:] synonym: "antidepressants" RELATED [ChEBI:] synonym: "thymoanaleptics" RELATED [ChEBI:] synonym: "thymoleptic drugs" RELATED [ChEBI:] synonym: "thymoleptics" RELATED [ChEBI:] is_a: CHEBI:35471 ! psychotropic drug [Term] id: CHEBI:3547 name: cephradine alt_id: CHEBI:417349 alt_id: CHEBI:554576 def: "A cephalosporin with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton." [] synonym: "(6R,7R)-7-((R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid" RELATED [ChemIDplus:] synonym: "7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Anspor" RELATED [KEGG DRUG:] synonym: "CED" RELATED [KEGG DRUG:] synonym: "cefradina" RELATED INN [ChemIDplus:] synonym: "Cefradine" RELATED [KEGG COMPOUND:] synonym: "cefradine" RELATED INN [ChEBI:] synonym: "cefradinum" RELATED INN [ChemIDplus:] synonym: "Cephradin" RELATED [ChemIDplus:] synonym: "Cephradine" EXACT [KEGG COMPOUND:] synonym: "Eskacef" RELATED [ChemIDplus:] synonym: "InChI=1/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1/f/h18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDLPVSKMFDYCOR-KPHHXKKPDD" RELATED InChIKey [ChEBI:] synonym: "Sefril" RELATED [ChemIDplus:] synonym: "Velosef" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:4211105 "Beilstein Registry Number" xref: ChemIDplus:38821-53-3 "CAS Registry Number" xref: CiteXplore:2083978 "PubMed citation" xref: CiteXplore:9131470 "PubMed citation" xref: DrugBank:DB01333 "DrugBank" xref: KEGG COMPOUND:38821-53-3 "CAS Registry Number" xref: KEGG DRUG:D00264 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35470 name: central nervous system drug def: "A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system." [] synonym: "central nervous system agents" RELATED [ChEBI:] synonym: "CNS agent" RELATED [ChEBI:] synonym: "CNS drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35471 name: psychotropic drug def: "A loosely defined grouping of drugs that have effects on psychological function." [] synonym: "psychoactive agent" RELATED [ChEBI:] synonym: "psychoactive drugs" RELATED [ChEBI:] synonym: "psychopharmaceuticals" RELATED [ChEBI:] synonym: "psychotropic drugs" RELATED [ChEBI:] is_a: CHEBI:35470 ! central nervous system drug [Term] id: CHEBI:35472 name: anti-inflammatory drug def: "A substance that reduces or suppresses inflammation." [] synonym: "anti-inflammatory agent" RELATED [ChEBI:] synonym: "anti-inflammatory drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35473 name: tranquilizing drug def: "A traditional grouping of drugs said to have a soothing or calming effect on mood, thought or behaviour." [] synonym: "ataractics" RELATED [ChEBI:] synonym: "tranquilising drug" RELATED [ChEBI:] synonym: "tranquilizing drugs" RELATED [ChEBI:] synonym: "tranquillising agent" RELATED [ChEBI:] synonym: "tranquillizing agents" RELATED [ChEBI:] is_a: CHEBI:35471 ! psychotropic drug is_a: CHEBI:35488 ! central nervous system depressant [Term] id: CHEBI:35474 name: anxiolytic drug def: "Anxiolytic drugs are agents that alleviate anxiety, tension, and anxiety disorders, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions." [] synonym: "anti-anxiety agents" RELATED [ChEBI:] synonym: "anti-anxiety drugs" RELATED [ChEBI:] synonym: "anxiolytic agents" RELATED [ChEBI:] synonym: "anxiolytics" RELATED [ChEBI:] synonym: "minor tranquilisers" RELATED [ChEBI:] synonym: "minor tranquilizers" RELATED [ChEBI:] synonym: "minor tranquilizing agents" RELATED [ChEBI:] is_a: CHEBI:35473 ! tranquilizing drug [Term] id: CHEBI:35475 name: non-steroidal anti-inflammatory drug def: "An anti-inflammatory drug that is not a steroid. In addition to anti-inflammatory actions, non-steroidal anti-inflammatory drugs have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins." [] synonym: "non-steroidal anti-inflammatory agent" RELATED [ChEBI:] synonym: "non-steroidal anti-inflammatory drugs" RELATED [ChEBI:] synonym: "NSAID" RELATED [ChEBI:] synonym: "NSAIDs" RELATED [ChEBI:] is_a: CHEBI:35472 ! anti-inflammatory drug is_a: CHEBI:35842 ! antirheumatic drug [Term] id: CHEBI:35476 name: antipsychotic drug def: "Antipsychotic drugs are agents that control agitated psychotic behaviour, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect." [] synonym: "antipsychotic agents" RELATED [ChEBI:] synonym: "antipsychotic drugs" RELATED [ChEBI:] synonym: "antipsychotics" RELATED [ChEBI:] synonym: "antipsychotiques" RELATED [ChEBI:] synonym: "grosser Tranquilizer" RELATED [ChEBI:] synonym: "major tranquilizers" RELATED [ChEBI:] synonym: "major tranquilizing agents" RELATED [ChEBI:] synonym: "neuroleptic" RELATED [ChEBI:] synonym: "neuroleptic agents" RELATED [ChEBI:] synonym: "neuroleptics" RELATED [ChEBI:] synonym: "Neuroleptikum" RELATED [ChEBI:] synonym: "neuroleptique" RELATED [ChEBI:] synonym: "neuroleptiques" RELATED [ChEBI:] is_a: CHEBI:35473 ! tranquilizing drug [Term] id: CHEBI:35477 name: antimanic drug def: "Antimanic drugs are agents used to treat bipolar disorders or mania associated with other affective disorders." [] synonym: "antimanic agent" RELATED [ChEBI:] synonym: "antimanic drugs" RELATED [ChEBI:] synonym: "antimanics" RELATED [ChEBI:] is_a: CHEBI:35473 ! tranquilizing drug [Term] id: CHEBI:35478 name: lithium salt synonym: "lithium salts" RELATED [ChEBI:] synonym: "Lithiumsalz" RELATED [ChEBI:] synonym: "Lithiumsalze" RELATED [ChEBI:] is_a: CHEBI:33298 ! lithium molecular entity is_a: CHEBI:35479 ! alkali metal salt [Term] id: CHEBI:35479 name: alkali metal salt synonym: "alkali metal salts" RELATED [ChEBI:] is_a: CHEBI:24866 ! salt is_a: CHEBI:33296 ! alkali metal molecular entity [Term] id: CHEBI:35480 name: analgesic def: "An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms." [] is_a: CHEBI:23888 ! drug is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:35481 name: non-narcotic analgesic def: "A drug that has principally analgesic, antipyretic and anti-inflammatory actions. Non-narcotic analgesics do not bind to opioid receptors." [] is_a: CHEBI:35480 ! analgesic [Term] id: CHEBI:35482 name: opioid analgesic def: "A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood." [] is_a: CHEBI:35480 ! analgesic [Term] id: CHEBI:35483 name: adenosine 5'-monophosphate 1-oxide synonym: "adenosine 5'-(dihydrogen phosphate) 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "AMP N1-oxide" RELATED [ChEBI:] synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/f/h19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMCWKNMZNVBUAG-XCKJIEHBDF" RELATED InChIKey [ChEBI:] synonym: "Nc1c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2ncn1=O" RELATED SMILES [ChEBI:] xref: Beilstein:59433 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:35484 name: phthalate ester synonym: "phthalate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:29069 ! phthalic acid [Term] id: CHEBI:35485 name: adenosine 1-oxide def: "A N-oxide that has formula C10H13N5O5." [] synonym: "adenosine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine N1-oxide" RELATED [ChEBI:] synonym: "C10H13N5O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYSCKHGOLQAMAT-KQYNXXCUBR" RELATED InChIKey [ChEBI:] synonym: "Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O" RELATED SMILES [ChEBI:] xref: Beilstein:1160664 "Beilstein Registry Number" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:35580 ! N-oxide [Term] id: CHEBI:35486 name: maleate ester def: "Compounds of the general formula ROOC-CH=CH-COOR' where R and R' are organyl groups" [] synonym: "maleate esters" RELATED [ChEBI:] is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:18300 ! maleic acid [Term] id: CHEBI:35487 name: aldehyde dehydrogenase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:35488 name: central nervous system depressant def: "A loosely defined group of drugs that tend to reduce the activity of the central nervous system." [] synonym: "central nervous system depressants" RELATED [ChEBI:] synonym: "CNS depressants" RELATED [ChEBI:] is_a: CHEBI:35470 ! central nervous system drug [Term] id: CHEBI:35489 name: organic disulfide def: "Compounds of structure RSSR in which R and R' are organic groups." [] synonym: "[*]SS[*]" RELATED SMILES [ChEBI:] synonym: "disulfides" EXACT IUPAC_NAME [IUPAC:] synonym: "organic disulfides" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:48343 ! disulfide [Term] id: CHEBI:35490 name: trypanothione disulfide alt_id: CHEBI:15273 alt_id: CHEBI:46005 alt_id: CHEBI:8800 def: "Trypanothione disulfide is the oxidized form of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata." [] synonym: "(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosane-4,23-diyl]diimino}bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID" RELATED [PDBeChem:] synonym: "C27H47N9O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1/f/h31-36,43,45H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZMSXDHGHZKXJD-LPGGKDDXDB" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Oxidized trypanothione" RELATED [KEGG COMPOUND:] synonym: "Trypanothiondisulfid" RELATED [ChEBI:] synonym: "Trypanothione disulfide" EXACT [KEGG COMPOUND:] synonym: "TSST" RELATED [KEGG COMPOUND:] xref: Beilstein:3645155 "Beilstein Registry Number" xref: ChemIDplus:96304-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C03170 "KEGG COMPOUND" xref: PDBeChem:TS2 "PDBeChem" is_a: CHEBI:35489 ! organic disulfide relationship: has_functional_parent CHEBI:17842 ! trypanothione relationship: is_conjugate_base_of CHEBI:58661 ! trypanothione disulfide(1+) [Term] id: CHEBI:35491 name: L-cystine zwitterion def: "A cystine zwitterion that has formula C6H12N2O4S2." [] synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-ammoniopropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'R)-3,3'-dithiobis(2-ammoniopropanoate)" RELATED [ChEBI:] synonym: "[NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-AIHADIFEDA" RELATED InChIKey [ChEBI:] xref: Beilstein:1888247 "Beilstein Registry Number" xref: Gmelin:51008 "Gmelin Registry Number" is_a: CHEBI:35492 ! cystine zwitterion relationship: is_tautomer_of CHEBI:16283 ! L-cystine [Term] id: CHEBI:35492 name: cystine zwitterion def: "An amino acid zwitterion that has formula C6H12N2O4S2." [] synonym: "3,3'-disulfanediylbis(2-ammoniopropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-dithiobis(2-ammoniopropanoate)" RELATED [ChEBI:] synonym: "[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-ZKXRSSAFCO" RELATED InChIKey [ChEBI:] xref: Gmelin:51007 "Gmelin Registry Number" is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:17376 ! cystine [Term] id: CHEBI:35493 name: antipyretic def: "A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever." [] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35494 name: D-cystine def: "A cystine that has formula C6H12N2O4S2." [] synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,2'S)-3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "cystine D-form" RELATED [ChemIDplus:] synonym: "D-cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEVWYRKDKASIDU-ABWFHAGQDY" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1728093 "Beilstein Registry Number" xref: ChemIDplus:349-46-2 "CAS Registry Number" is_a: CHEBI:17376 ! cystine relationship: is_enantiomer_of CHEBI:16283 ! L-cystine [Term] id: CHEBI:35496 name: fluorobenzene synonym: "fluorobenzenes" RELATED [ChEBI:] is_a: CHEBI:37143 ! organofluorine compound relationship: has_parent_hydride CHEBI:16716 ! benzene [Term] id: CHEBI:35497 name: androgen antagonist def: "A compound which inhibits or antagonises the biosynthesis or actions of androgens." [] synonym: "antiandrogen" RELATED [ChEBI:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:35498 name: diuretic def: "An agent that promotes the excretion of urine through its effects on kidney function." [] synonym: "diuretics" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35499 name: hallucinogen def: "Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking." [] synonym: "hallucinogenic agents" RELATED [ChEBI:] synonym: "hallucinogenic drugs" RELATED [ChEBI:] synonym: "hallucinogens" RELATED [ChEBI:] synonym: "psychedelic agents" RELATED [ChEBI:] synonym: "psychedelics" RELATED [ChEBI:] is_a: CHEBI:35471 ! psychotropic drug [Term] id: CHEBI:35500 name: 1,4-benzodiazepinone synonym: "1,4-benzodiazepinones" RELATED [ChEBI:] is_a: CHEBI:22720 ! benzodiazepine [Term] id: CHEBI:35501 name: triazolobenzodiazepine synonym: "triazolobenzodiazepines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:35502 name: oxazolobenzodiazepine synonym: "oxazolobenzodiazepines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:35504 name: addition compound def: "An addition compound contains two or more simpler compounds that can be packed in a definite ratio into a crystal. The term covers donor-acceptor complexes (adducts) and a variety of lattice compounds." [] synonym: "addition compounds" RELATED [ChEBI:] is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:35505 name: hydrate def: "An addition compound that contains water in weak chemical combination with another compound." [] synonym: "hidrato" RELATED [ChEBI:] synonym: "hidratos" RELATED [ChEBI:] synonym: "Hydrat" RELATED [ChEBI:] synonym: "hydrates" RELATED [ChEBI:] is_a: CHEBI:35504 ! addition compound relationship: has_part CHEBI:15377 ! water [Term] id: CHEBI:35506 name: alkaloid fundamental parent synonym: "alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 ! natural product fundamental parent [Term] id: CHEBI:35507 name: natural product fundamental parent synonym: "natural product fundamental parents" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33245 ! organic fundamental parent [Term] id: CHEBI:35508 name: steroid fundamental parent synonym: "steroid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid is_a: CHEBI:35507 ! natural product fundamental parent [Term] id: CHEBI:35509 name: androstane def: "A steroid fundamental parent that has formula C19H32." [] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)CCC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZLYKIGBANMMBK-FZFXZXLVBX" RELATED InChIKey [ChEBI:] xref: Beilstein:5247532 "Beilstein Registry Number" xref: ChemIDplus:24887-75-0 "CAS Registry Number" xref: LIPID MAPS:LMST02020000 "LIPID MAPS instance" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:35510 name: aluminium salt synonym: "aluminium salt" EXACT [ChEBI:] synonym: "aluminium salts" RELATED [ChEBI:] is_a: CHEBI:33620 ! aluminium molecular entity [Term] id: CHEBI:35511 name: hydrazine hydrate def: "A hydrate that has formula H6N2O." [] synonym: "H4N2.H2O" RELATED FORMULA [ChemIDplus:] synonym: "H6N2O" RELATED FORMULA [ChEBI:] synonym: "Hydrazine hydroxide" RELATED [ChemIDplus:] synonym: "Hydrazine monohydrate" RELATED [ChemIDplus:] synonym: "hydrazine--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrazinium hydroxide" RELATED [ChemIDplus:] synonym: "InChI=1/H4N2.H2O/c1-2;/h1-2H2;1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IKDUDTNKRLTJSI-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "NN.[H]O[H]" RELATED SMILES [ChEBI:] xref: ChemIDplus:7803-57-8 "CAS Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:15571 ! hydrazine [Term] id: CHEBI:35512 name: ergostane def: "A steroid fundamental parent that has formula C28H50." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-ADGVWNIHBL" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030000 "LIPID MAPS instance" xref: LIPID MAPS:LMST01040001 "LIPID MAPS instance" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:35515 name: 5alpha-cholestane def: "A cholestane that has formula C27H48." [] synonym: "(5alpha)-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIIAYQZJNBULGD-XWLABEFZBM" RELATED InChIKey [ChEBI:] xref: Beilstein:2051806 "Beilstein Registry Number" xref: ChemIDplus:481-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:481-21-0 "CAS Registry Number" is_a: CHEBI:35516 ! cholestane [Term] id: CHEBI:35516 name: cholestane def: "A steroid fundamental parent that has formula C27H48." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIIAYQZJNBULGD-LDHZKLTIBN" RELATED InChIKey [ChEBI:] xref: Beilstein:5334741 "Beilstein Registry Number" xref: ChemIDplus:14982-53-7 "CAS Registry Number" xref: LIPID MAPS:LMST01010000 "LIPID MAPS instance" xref: NIST Chemistry WebBook:14982-53-7 "CAS Registry Number" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:35517 name: 5beta-cholestane def: "A cholestane that has formula C27H48." [] synonym: "(5beta)-cholestane" RELATED [ChEBI:] synonym: "5beta-cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "beta-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "coprostane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIIAYQZJNBULGD-CJPSHIORBD" RELATED InChIKey [ChEBI:] synonym: "pseudocholestane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2051807 "Beilstein Registry Number" xref: LIPID MAPS:LMST01010085 "LIPID MAPS instance" xref: NIST Chemistry WebBook:481-20-9 "CAS Registry Number" is_a: CHEBI:35516 ! cholestane [Term] id: CHEBI:35518 name: campestane def: "A steroid fundamental parent that has formula C28H50." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "campestane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAAWMJYYKITCGF-SULSJXDKBT" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST01030001 "LIPID MAPS instance" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:35519 name: cholane def: "A steroid fundamental parent that has formula C24H42." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHQKIURKJITMZ-BRPMRXRMBN" RELATED InChIKey [ChEBI:] is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:35522 name: beta-adrenergic agonist def: "An agent that selectively binds to and activates beta-adrenergic receptors." [] synonym: "beta-adrenergic agonists" RELATED [ChEBI:] synonym: "beta-adrenergic receptor agonist" RELATED [ChEBI:] synonym: "beta-adrenoceptor agonists" RELATED [IUPHAR:] is_a: CHEBI:37886 ! adrenergic agonist is_a: CHEBI:48540 ! beta-adrenergic drug [Term] id: CHEBI:35523 name: bronchodilator agent def: "An agent that causes an increase in the expansion of a bronchus or bronchial tubes." [] synonym: "bronchodilator" RELATED [ChEBI:] synonym: "bronchodilator agents" RELATED [ChEBI:] synonym: "broncholytic agent" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35524 name: sympathomimetic agent def: "A drug that mimics the effects of stimulating postganglionic adrenergic sympathetic nerves. Included in this class are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters." [] synonym: "sympathomimetic" RELATED [ChEBI:] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:35525 name: 5alpha-gonane def: "A gonane that has formula C17H28." [] synonym: "5alpha-gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UACIBCPNAKBWHX-YTLBIWTGBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35528 ! gonane [Term] id: CHEBI:35526 name: hypoglycemic drug def: "A drug which lowers the blood glucose level." [] synonym: "antidiabetic" RELATED [ChEBI:] synonym: "hypoglycemic agent" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35527 name: 5beta-gonane def: "A gonane that has formula C17H28." [] synonym: "5beta-gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UACIBCPNAKBWHX-ROIMOXLHBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35528 ! gonane [Term] id: CHEBI:35528 name: gonane def: "A steroid fundamental parent that has formula C17H28." [] synonym: "[H][C@@]12CCC[C@@]1([H])[C@]1([H])CCC3CCCC[C@]3([H])[C@@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UACIBCPNAKBWHX-CTBOZYAPBC" RELATED InChIKey [ChEBI:] xref: Beilstein:3125524 "Beilstein Registry Number" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:35530 name: beta-adrenergic antagonist def: "An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety." [] synonym: "beta-adrenergic antagonists" RELATED [ChEBI:] synonym: "beta-adrenergic blocker" RELATED [ChEBI:] synonym: "beta-adrenergic blockers" RELATED [ChEBI:] synonym: "beta-adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "beta-adrenoceptor antagonists" RELATED [IUPHAR:] is_a: CHEBI:37887 ! adrenergic antagonist is_a: CHEBI:48540 ! beta-adrenergic drug [Term] id: CHEBI:35533 name: propanolamine synonym: "propanolamine" EXACT [ChEBI:] synonym: "propanolamines" RELATED [ChEBI:] is_a: CHEBI:22478 ! amino alcohol [Term] id: CHEBI:35534 name: 5alpha-furostan def: "A furostan that has formula C27H46O." [] synonym: "5alpha-furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19-,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTYOUOHIEXEYAW-IJOMSEEBBL" RELATED InChIKey [ChEBI:] xref: Beilstein:21375 "Beilstein Registry Number" is_a: CHEBI:24130 ! furostan [Term] id: CHEBI:35535 name: (25R)-5beta-spirostan def: "A 5beta-spirostan that has formula C27H44O2." [] synonym: "(25R)-5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-TYGTVKRDBY" RELATED InChIKey [ChEBI:] xref: Beilstein:90419 "Beilstein Registry Number" is_a: CHEBI:20675 ! 5beta-spirostan [Term] id: CHEBI:35537 name: (25S)-5beta-spirostan def: "A 5beta-spirostan that has formula C27H44O2." [] synonym: "(25S)-5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-LTJXREHZBA" RELATED InChIKey [ChEBI:] xref: Beilstein:90420 "Beilstein Registry Number" is_a: CHEBI:20675 ! 5beta-spirostan [Term] id: CHEBI:35538 name: 5alpha-spirostan def: "A spirostan that has formula C27H44O2." [] synonym: "5alpha-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-JCKOLVSCBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:26745 ! spirostan [Term] id: CHEBI:35539 name: (25R)-5alpha-spirostan def: "A 5alpha-spirostan that has formula C27H44O2." [] synonym: "(25R)-5alpha-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INLFWQCRAJUDCR-PDWAGFGXBF" RELATED InChIKey [ChEBI:] xref: Beilstein:90418 "Beilstein Registry Number" is_a: CHEBI:35538 ! 5alpha-spirostan [Term] id: CHEBI:35540 name: 5alpha-bufanolide def: "A bufanolide that has formula C24H38O2." [] synonym: "5alpha-bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17+,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOHOSHERMSUCD-SIEHIEJTBD" RELATED InChIKey [ChEBI:] is_a: CHEBI:22934 ! bufanolide [Term] id: CHEBI:35541 name: 5alpha-cardanolide def: "A cardanolide that has formula C23H36O2." [] synonym: "5alpha-cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQARKTASOBROAE-FEUTXHOWBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35543 ! cardanolide [Term] id: CHEBI:35542 name: 5beta-cardanolide def: "A cardanolide that has formula C23H36O2." [] synonym: "5beta-cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQARKTASOBROAE-KPSWSRIPBB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35543 ! cardanolide [Term] id: CHEBI:35543 name: cardanolide def: "A steroid lactone that has formula C23H36O2." [] synonym: "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQARKTASOBROAE-OCYOQFCJBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:35544 name: cyclooxygenase inhibitor def: "A compound or agent that combines with cyclooxygenases and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes." [] synonym: "COX inhibitor" RELATED [ChEBI:] synonym: "cyclooxygenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:35545 name: bipyridine synonym: "Bipyridin" RELATED [ChEBI:] synonym: "bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "bipyridyl" RELATED [IUPAC:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50511 ! bipyridines [Term] id: CHEBI:35546 name: perfluorodecanoic acid def: "A fluoroalkanoic acid that has formula C10HF19O2." [] synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C10HF19O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCIUEQPBYFRTEM-SREBMQDQCG" RELATED InChIKey [ChEBI:] synonym: "Ndfda" RELATED [ChemIDplus:] synonym: "nonadecafluoro-n-decanoic acid" RELATED [ChemIDplus:] synonym: "nonadecafluorodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "perfluoro-n-decanoic acid" RELATED [ChemIDplus:] synonym: "perfluorodecanoic acid" EXACT [ChemIDplus:] synonym: "PFDA" RELATED [ChemIDplus:] xref: ChemIDplus:1810811 "Beilstein Registry Number" xref: ChemIDplus:335-76-2 "CAS Registry Number" xref: Gmelin:35659 "Gmelin Registry Number" xref: NIST Chemistry WebBook:335-76-2 "CAS Registry Number" is_a: CHEBI:35551 ! fluoroalkanoic acid [Term] id: CHEBI:35547 name: perfluoroheptanoic acid alt_id: CHEBI:389450 def: "A fluoroalkanoic acid that has formula C7HF13O2." [] synonym: "C7HF13O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWBAMYVPMDSJGQ-PKSOQXRJCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "perfluoro-n-heptanoic acid" RELATED [ChemIDplus:] synonym: "perfluoroheptanoic acid" EXACT [ChemIDplus:] synonym: "tridecafluoro-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "tridecafluoroheptanoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1808210 "Beilstein Registry Number" xref: ChemIDplus:375-85-9 "CAS Registry Number" xref: Gmelin:589811 "Gmelin Registry Number" is_a: CHEBI:35551 ! fluoroalkanoic acid relationship: has_functional_parent CHEBI:38847 ! perfluoroheptane relationship: has_functional_parent CHEBI:45571 ! heptanoic acid [Term] id: CHEBI:35549 name: perfluorooctanoic acid alt_id: CHEBI:390268 def: "A fluoroalkanoic acid that has formula C8HF15O2." [] synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C8HF15O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNGREZUHAYWORS-LQFNOIFHCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "pentadecafluoro-1-octanoic acid" RELATED [ChemIDplus:] synonym: "pentadecafluoro-n-octanoic acid" RELATED [ChemIDplus:] synonym: "pentadecafluorooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoro-n-octanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "perfluorocaprylic acid" RELATED [ChemIDplus:] synonym: "perfluoroheptanecarboxylic acid" RELATED [ChemIDplus:] synonym: "perfluorooctanoic acid" EXACT [ChemIDplus:] synonym: "PFOA" RELATED [ChemIDplus:] xref: ChemIDplus:1809678 "Beilstein Registry Number" xref: ChemIDplus:335-67-1 "CAS Registry Number" xref: Gmelin:34320 "Gmelin Registry Number" xref: NIST Chemistry WebBook:335-67-1 "CAS Registry Number" is_a: CHEBI:35551 ! fluoroalkanoic acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid relationship: has_functional_parent CHEBI:38826 ! perfluorooctane [Term] id: CHEBI:35550 name: 1H-1,2,4-triazole alt_id: CHEBI:116223 def: "A 1,2,4-triazole that has formula C2H3N3." [] synonym: "1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1nc[nH]n1" RELATED SMILES [ChEBI:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSPMIYGKQJPBQR-JLSKMEETCQ" RELATED InChIKey [ChEBI:] synonym: "s-Triazole" RELATED [NIST Chemistry WebBook:] xref: Beilstein:104767 "Beilstein Registry Number" xref: Gmelin:122679 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-88-0 "CAS Registry Number" is_a: CHEBI:35560 ! 1,2,4-triazole relationship: is_tautomer_of CHEBI:35561 ! 3H-1,2,4-triazole relationship: is_tautomer_of CHEBI:46077 ! 4H-1,2,4-triazole [Term] id: CHEBI:35551 name: fluoroalkanoic acid synonym: "fluoroalkanoic acids" RELATED [ChEBI:] is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:355510 name: cefotiam def: "A cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria." [] synonym: "(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H23N9O4S3" RELATED FORMULA [ChEBI:] synonym: "cefotiam" RELATED INN [ChemIDplus:] synonym: "CEFOTIAM" EXACT [ChEMBL:] synonym: "cefotiamum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1/f/h21,30H,19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QYQDKDWGWDOFFU-WDAPPIQIDK" RELATED InChIKey [ChEBI:] xref: ChEMBL:6341590 "PubMed citation" xref: ChemIDplus:61622-34-2 "CAS Registry Number" xref: DrugBank:DB00229 "DrugBank" xref: KEGG DRUG:D07648 "KEGG DRUG" xref: Patent:DE2458695 "Patent" xref: Patent:US4080498 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35552 name: heterocyclic organic fundamental parent synonym: "heterocyclic fundamental parent" RELATED [ChEBI:] synonym: "heterocyclic organic fundamental parents" RELATED [ChEBI:] synonym: "heterocyclic parent hydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "organic heterocyclic fundamental parents" RELATED [ChEBI:] is_a: CHEBI:33245 ! organic fundamental parent [Term] id: CHEBI:35553 name: perhexiline alt_id: CHEBI:219288 def: "A piperidine that has formula C19H35N." [] synonym: "2-(2,2-dicyclohexylethyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H35N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYXKNKQEMFBLER-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Perhexilene" RELATED [NIST Chemistry WebBook:] synonym: "Perhexiline" EXACT [ChemIDplus:] xref: Beilstein:4979856 "Beilstein Registry Number" xref: ChemIDplus:6621-47-2 "CAS Registry Number" xref: NIST Chemistry WebBook:6621-47-2 "CAS Registry Number" is_a: CHEBI:26151 ! piperidines relationship: has_role CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:35554 name: cardiovascular drug def: "A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume." [] synonym: "cardiovascular agent" RELATED [ChEBI:] synonym: "cardiovascular drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35555 name: mancude organic heteromonocyclic parent synonym: "mancude organic heteromonocyclic parents" RELATED [ChEBI:] synonym: "mancude-ring organic heteromonocyclic parents" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:35571 ! mancude organic heterocyclic parent [Term] id: CHEBI:35556 name: pyrrole def: "A heterocyclic aromatic organic compound with the formula C4H4NH which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers." [] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "pyrrole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:35557 name: 3H-pyrrole def: "That one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4." [] synonym: "3H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CN=C1" RELATED SMILES [ChEBI:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VXIKDBJPBRMXBP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35556 ! pyrrole relationship: is_tautomer_of CHEBI:19203 ! 1H-pyrrole relationship: is_tautomer_of CHEBI:35558 ! 2H-pyrrole [Term] id: CHEBI:35558 name: 2H-pyrrole def: "That one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3." [] synonym: "2H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JZIBVTUXIVIFGC-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:1633591 "Beilstein Registry Number" is_a: CHEBI:35556 ! pyrrole relationship: is_tautomer_of CHEBI:19203 ! 1H-pyrrole relationship: is_tautomer_of CHEBI:35557 ! 3H-pyrrole [Term] id: CHEBI:35559 name: furan alt_id: CHEBI:116512 alt_id: CHEBI:30855 alt_id: CHEBI:34767 def: "A monocyclic heteroarene that has formula C4H4O." [] synonym: "c1ccoc1" RELATED SMILES [ChEBI:] synonym: "C4H4O" RELATED FORMULA [ChEBI:] synonym: "Furan" EXACT [KEGG COMPOUND:] synonym: "furan" EXACT IUPAC_NAME [IUPAC:] synonym: "furane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H4O/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLQBMQCUIZJEEH-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "oxole" RELATED [NIST Chemistry WebBook:] xref: Beilstein:103221 "Beilstein Registry Number" xref: ChemIDplus:110-00-9 "CAS Registry Number" xref: Gmelin:25716 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-00-9 "CAS Registry Number" is_a: CHEBI:24129 ! furans is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:35560 name: 1,2,4-triazole synonym: "1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38597 ! triazole [Term] id: CHEBI:35561 name: 3H-1,2,4-triazole def: "A 1,2,4-triazole that has formula C2H3N3." [] synonym: "3H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1N=CN=N1" RELATED SMILES [ChEBI:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFGRBWANQMLTQI-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:506536 "Beilstein Registry Number" xref: Gmelin:362238 "Gmelin Registry Number" is_a: CHEBI:35560 ! 1,2,4-triazole relationship: is_tautomer_of CHEBI:35550 ! 1H-1,2,4-triazole relationship: is_tautomer_of CHEBI:46077 ! 4H-1,2,4-triazole [Term] id: CHEBI:35562 name: 1,2,3-triazole synonym: "1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38597 ! triazole [Term] id: CHEBI:35565 name: 1H-1,2,3-triazole def: "A 1,2,3-triazole that has formula C2H3N3." [] synonym: "1H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1c[nH]nn1" RELATED SMILES [ChEBI:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWENRTYMTSOGBR-TULZNQERCY" RELATED InChIKey [ChEBI:] xref: Beilstein:104766 "Beilstein Registry Number" xref: Gmelin:1404595 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-36-8 "CAS Registry Number" is_a: CHEBI:35562 ! 1,2,3-triazole relationship: is_tautomer_of CHEBI:35566 ! 2H-1,2,3-triazole relationship: is_tautomer_of CHEBI:35567 ! 4H-1,2,3-triazole [Term] id: CHEBI:35566 name: 2H-1,2,3-triazole def: "A 1,2,3-triazole that has formula C2H3N3." [] synonym: "2H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cn[nH]n1" RELATED SMILES [ChEBI:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWENRTYMTSOGBR-JSWHHWTPCM" RELATED InChIKey [ChEBI:] synonym: "osotriazole" RELATED [ChemIDplus:] xref: Beilstein:741945 "Beilstein Registry Number" xref: ChemIDplus:288-35-7 "CAS Registry Number" xref: Gmelin:277705 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-35-7 "CAS Registry Number" is_a: CHEBI:35562 ! 1,2,3-triazole relationship: is_tautomer_of CHEBI:35565 ! 1H-1,2,3-triazole relationship: is_tautomer_of CHEBI:35567 ! 4H-1,2,3-triazole [Term] id: CHEBI:35567 name: 4H-1,2,3-triazole def: "A 1,2,3-triazole that has formula C2H3N3." [] synonym: "4H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=NN=N1" RELATED SMILES [ChEBI:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AEJARLYXNFRVLK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35562 ! 1,2,3-triazole relationship: is_tautomer_of CHEBI:35565 ! 1H-1,2,3-triazole relationship: is_tautomer_of CHEBI:35566 ! 2H-1,2,3-triazole [Term] id: CHEBI:35568 name: mancude ring def: "A ring having (formally) the maximum number of noncumulative double bonds." [] synonym: "mancude rings" RELATED [ChEBI:] synonym: "mancude-ring systems" EXACT IUPAC_NAME [IUPAC:] synonym: "mancunide-ring systems" RELATED [IUPAC:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:35569 name: alpha-adrenergic agonist def: "An agent that selectively binds to and activates alpha-adrenergic receptors." [] synonym: "alpha-adrenergic agonists" RELATED [ChEBI:] synonym: "alpha-adrenergic receptor agonist" RELATED [ChEBI:] synonym: "alpha-adrenoceptor agonists" RELATED [IUPHAR:] is_a: CHEBI:37886 ! adrenergic agonist is_a: CHEBI:48539 ! alpha-adrenergic drug [Term] id: CHEBI:35570 name: mancude organic heterobicyclic parent synonym: "mancude organic heterobicyclic parents" RELATED [ChEBI:] synonym: "mancude-ring organic heterobicyclic parents" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:35571 ! mancude organic heterocyclic parent [Term] id: CHEBI:35571 name: mancude organic heterocyclic parent synonym: "mancude organic heterocyclic parents" RELATED [ChEBI:] synonym: "mancude-ring organic heterocyclic parents" RELATED [ChEBI:] is_a: CHEBI:35552 ! heterocyclic organic fundamental parent is_a: CHEBI:35573 ! organic mancude parent [Term] id: CHEBI:35572 name: phorone def: "A dialkenyl ketone that has formula C9H14O." [] synonym: "2,5-Heptadien-4-one, 2,6-dimethyl-" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dimethylhepta-2,5-dien-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC(=O)C=C(C)C" RELATED SMILES [ChEBI:] synonym: "Diisobutenyl ketone" RELATED [ChemIDplus:] synonym: "Diisopropylidene acetone" RELATED [ChemIDplus:] synonym: "InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MTZWHHIREPJPTG-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "s-Diisopropylidene acetone" RELATED [NIST Chemistry WebBook:] synonym: "sym-Diisopropylidene acetone" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:504-20-1 "CAS Registry Number" is_a: CHEBI:35575 ! dialkenyl ketone [Term] id: CHEBI:35573 name: organic mancude parent synonym: "organic mancude parents" RELATED [ChEBI:] synonym: "organic mancude-ring parents" RELATED [ChEBI:] is_a: CHEBI:33245 ! organic fundamental parent is_a: CHEBI:35568 ! mancude ring [Term] id: CHEBI:35574 name: inorganic mancude parent synonym: "inorganic mancude parents" RELATED [ChEBI:] synonym: "inorganic mancude-ring parents" RELATED [ChEBI:] is_a: CHEBI:35568 ! mancude ring [Term] id: CHEBI:35575 name: dialkenyl ketone is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:35576 name: polygalacturonic acid alt_id: CHEBI:24614 alt_id: CHEBI:26182 is_a: CHEBI:24174 ! galacturonan relationship: is_conjugate_acid_of CHEBI:17788 ! polygalacturonate [Term] id: CHEBI:35578 name: picoline N-oxide def: "A pyridine N-oxide that has formula C6H7NO." [] synonym: "2-methylpyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc[n+]1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFZKDDTWZYUZKS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Methylpyridine 1-oxide" RELATED [ChemIDplus:] synonym: "picoline 1-oxide" RELATED [ChEBI:] synonym: "Picoline, 1-oxide" RELATED [ChemIDplus:] xref: ChemIDplus:51279-53-9 "CAS Registry Number" is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:38189 ! pyridine N-oxides [Term] id: CHEBI:35579 name: 3H-indole def: "An indole that has formula C8H7N." [] synonym: "3H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RKJUIXBNRJVNHR-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:107688 "Beilstein Registry Number" xref: ChemIDplus:271-26-1 "CAS Registry Number" xref: Gmelin:2037578 "Gmelin Registry Number" is_a: CHEBI:35581 ! indole relationship: is_tautomer_of CHEBI:16881 ! 1H-indole [Term] id: CHEBI:3558 name: cerivastatin alt_id: CHEBI:503465 def: "(3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity." [] synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "(3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid" RELATED [ChEMBL:] synonym: "C26H34FNO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cerivastatin" EXACT [KEGG COMPOUND:] synonym: "cerivastatin" RELATED INN [ChemIDplus:] synonym: "cerivastatin acid" RELATED [ChEBI:] synonym: "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEERZIQQUAZTOL-CMHQMAEVDV" RELATED InChIKey [ChEBI:] xref: Beilstein:8366578 "Beilstein Registry Number" xref: ChEMBL:17560788 "PubMed citation" xref: ChEMBL:18155906 "PubMed citation" xref: ChemIDplus:145599-86-6 "CAS Registry Number" xref: DrugBank:DB00439 "DrugBank" xref: KEGG COMPOUND:145599-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C07966 "KEGG COMPOUND" xref: KEGG DRUG:D07661 "KEGG DRUG" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_role CHEBI:35664 ! hydroxymethylglutaryl-CoA reductase inhibitor relationship: has_role CHEBI:35679 ! antilipemic drug relationship: is_conjugate_acid_of CHEBI:406059 ! cerivastatin(1-) [Term] id: CHEBI:35580 name: N-oxide synonym: "N-oxide" EXACT [ChEBI:] synonym: "N-oxides" RELATED [ChEBI:] is_a: CHEBI:25741 ! oxide [Term] id: CHEBI:35581 name: indole def: "Either of two isomeric forms comprising a benzene ring fused to a pyrrole ring." [] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "indole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:35582 name: isoindole synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "isoindole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24897 ! isoindoles is_a: CHEBI:35570 ! mancude organic heterobicyclic parent [Term] id: CHEBI:35583 name: indolizine def: "A member of the indolizines that has formula C8H7N." [] synonym: "c1ccn2cccc2c1" RELATED SMILES [ChEBI:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOBCFUWDNJPFHB-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Indolizin" RELATED [NIST Chemistry WebBook:] synonym: "indolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrrocoline" RELATED [NIST Chemistry WebBook:] synonym: "pyrrolo[1,2-a]pyridine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:107591 "Beilstein Registry Number" xref: ChemIDplus:274-40-8 "CAS Registry Number" xref: NIST Chemistry WebBook:274-40-8 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38485 ! indolizines [Term] id: CHEBI:35584 name: purine synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "purine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35570 ! mancude organic heterobicyclic parent [Term] id: CHEBI:35586 name: 1H-purine alt_id: CHEBI:201485 def: "A purine that has formula C5H4N4." [] synonym: "1H-purine" EXACT [ChEBI:] synonym: "c1nc2c[nH]cnc2n1" RELATED SMILES [ChEBI:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCGOANMDULRCW-BRMMOCHJCA" RELATED InChIKey [ChEBI:] xref: Gmelin:2379911 "Gmelin Registry Number" is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:17258 ! 7H-purine relationship: is_tautomer_of CHEBI:35588 ! 3H-purine relationship: is_tautomer_of CHEBI:35589 ! 9H-purine [Term] id: CHEBI:35588 name: 3H-purine def: "A purine that has formula C5H4N4." [] synonym: "3H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1nc2cnc[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCGOANMDULRCW-FZOZFQFYCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:17258 ! 7H-purine relationship: is_tautomer_of CHEBI:35586 ! 1H-purine relationship: is_tautomer_of CHEBI:35589 ! 9H-purine [Term] id: CHEBI:35589 name: 9H-purine def: "A purine that has formula C5H4N4." [] synonym: "9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ncc2nc[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCGOANMDULRCW-BGGKNDAXCK" RELATED InChIKey [ChEBI:] xref: Beilstein:606899 "Beilstein Registry Number" xref: Gmelin:3120 "Gmelin Registry Number" xref: NIST Chemistry WebBook:120-73-0 "CAS Registry Number" is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:17258 ! 7H-purine relationship: is_tautomer_of CHEBI:35586 ! 1H-purine relationship: is_tautomer_of CHEBI:35588 ! 3H-purine [Term] id: CHEBI:3559 name: cerivastatin sodium def: "The sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity." [] synonym: "(+)-sodium (3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoate" RELATED [ChemIDplus:] synonym: "[Na+].COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "C26H33FNNaO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1/fC26H33FNO5.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GPUADMRJQVPIAS-HEEQBSTQDF" RELATED InChIKey [ChEBI:] synonym: "sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8466341 "Beilstein Registry Number" xref: ChemIDplus:143201-11-0 "CAS Registry Number" xref: DrugBank:DB00439 "DrugBank" xref: KEGG DRUG:D00889 "KEGG DRUG" xref: Patent:US5177080 "Patent" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:406059 ! cerivastatin(1-) relationship: has_role CHEBI:35664 ! hydroxymethylglutaryl-CoA reductase inhibitor relationship: has_role CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:35590 name: precocene III def: "A chromene that has formula C14H18O3." [] synonym: "7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-ethoxy-6-methoxy-2,2-dimethylchromene" RELATED [ChemIDplus:] synonym: "7-ethoxyprecocene" RELATED [ChemIDplus:] synonym: "C14H18O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc2OC(C)(C)C=Cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "ethoxyprecocene" RELATED [ChemIDplus:] synonym: "InChI=1/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RFJPSAYWKBGVAW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:4184489 "Beilstein Registry Number" xref: ChemIDplus:65383-73-5 "CAS Registry Number" is_a: CHEBI:23232 ! chromenes relationship: has_role CHEBI:26220 ! precocenes [Term] id: CHEBI:35591 name: pregnenolone 16alpha-carbonitrile def: "A nitrile that has formula C22H31NO2." [] synonym: "3beta-hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile" RELATED [ChemIDplus:] synonym: "3beta-hydroxy-20-oxopregn-5-ene-16alpha-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C22H31NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSBHRRMYCDQLJF-ZDNYCOCVBP" RELATED InChIKey [ChEBI:] synonym: "PCN" RELATED [ChEBI:] synonym: "pregnenolone 16alpha-carbonitrile" EXACT [ChemIDplus:] synonym: "pregnenolone carbonitrile" RELATED [ChemIDplus:] xref: Beilstein:2706221 "Beilstein Registry Number" xref: ChemIDplus:1434-54-4 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:35592 name: 2H-pyran def: "A pyran that has formula C5H6O." [] synonym: "2H-pyran" EXACT IUPAC_NAME [IUPAC:] synonym: "C1OC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C5H6O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGADZUXDNSDTHW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:3535541 "Beilstein Registry Number" is_a: CHEBI:35594 ! pyran relationship: is_tautomer_of CHEBI:35593 ! 4H-pyran [Term] id: CHEBI:35593 name: 4H-pyran def: "A pyran that has formula C5H6O." [] synonym: "4H-pyran" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=COC=C1" RELATED SMILES [ChEBI:] synonym: "C5H6O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MRUWJENAYHTDQG-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1421312 "Beilstein Registry Number" xref: NIST Chemistry WebBook:289-65-6 "CAS Registry Number" is_a: CHEBI:35594 ! pyran relationship: is_tautomer_of CHEBI:35592 ! 2H-pyran [Term] id: CHEBI:35594 name: pyran synonym: "C5H6O" RELATED FORMULA [ChEBI:] synonym: "pyran" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26407 ! pyrans is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent [Term] id: CHEBI:35595 name: isoxazole alt_id: CHEBI:112528 def: "A member of the isoxazoles that has formula C3H3NO." [] synonym: "1,2-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-oxa-2-azacyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "c1cnoc1" RELATED SMILES [ChEBI:] synonym: "C3H3NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3NO/c1-2-4-5-3-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTAPFRYPJLPFDF-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "isooxazole" RELATED [NIST Chemistry WebBook:] synonym: "isoxazole" EXACT [ChemIDplus:] xref: Beilstein:103773 "Beilstein Registry Number" xref: ChemIDplus:288-14-2 "CAS Registry Number" xref: Gmelin:1041679 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-14-2 "CAS Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:35596 name: (+)-pulegone alt_id: CHEBI:18460 alt_id: CHEBI:8635 def: "A p-menth-4(8)-en-3-one that has formula C10H16O." [] synonym: "(+)-(R)-Pulegone" RELATED [ChemIDplus:] synonym: "(+)-Pulegone" EXACT [KEGG COMPOUND:] synonym: "(1R)-(+)-p-Menth-4(8)-en-3-one" RELATED [ChemIDplus:] synonym: "(5R)-2-isopropylidene-5-methylcyclohexanone" RELATED [ChEBI:] synonym: "(5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCC(C(=O)C1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "d-Pulegone" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZGWDASTMWDZIW-MRVPVSSYBS" RELATED InChIKey [ChEBI:] synonym: "Pulegone" RELATED [KEGG COMPOUND:] xref: ChemIDplus:89-82-7 "CAS Registry Number" xref: KEGG COMPOUND:89-82-7 "CAS Registry Number" xref: KEGG COMPOUND:C09893 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090025 "LIPID MAPS instance" is_a: CHEBI:26381 ! p-menth-4(8)-en-3-one [Term] id: CHEBI:35597 name: 1,3-oxazole def: "A member of the 1,3-oxazoles that has formula C3H3NO." [] synonym: "1,3-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cocn1" RELATED SMILES [ChEBI:] synonym: "C3H3NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3NO/c1-2-5-3-4-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCQWOFVYLHDMMC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "oxazole" RELATED [ChemIDplus:] xref: Beilstein:103851 "Beilstein Registry Number" xref: ChemIDplus:288-42-6 "CAS Registry Number" xref: Gmelin:485850 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-42-6 "CAS Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:46812 ! 1,3-oxazoles [Term] id: CHEBI:35598 name: tetrazole synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "tetrazole" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:27988-97-2 "CAS Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:35689 ! tetrazoles is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:50893 ! azaarene [Term] id: CHEBI:35599 name: 5H-tetrazole def: "A tetrazole that has formula CH2N4." [] synonym: "5H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1N=NN=N1" RELATED SMILES [ChEBI:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFRRALWXTFSAEC-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:1209499 "Beilstein Registry Number" is_a: CHEBI:35598 ! tetrazole relationship: is_tautomer_of CHEBI:33193 ! 1H-tetrazole relationship: is_tautomer_of CHEBI:33194 ! 2H-tetrazole [Term] id: CHEBI:35600 name: isothiazole def: "A 1,2-thiazole that has formula C3H3NS." [] synonym: "1,2-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cnsc1" RELATED SMILES [ChEBI:] synonym: "C3H3NS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLTPDFXIESTBQG-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "isothiazole" EXACT [NIST Chemistry WebBook:] xref: Beilstein:103774 "Beilstein Registry Number" xref: ChemIDplus:288-16-4 "CAS Registry Number" xref: Gmelin:636385 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-16-4 "CAS Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:48902 ! 1,2-thiazole [Term] id: CHEBI:35601 name: 2H-chromene def: "A chromene that has formula C9H8O." [] synonym: "1,2-benzopyran" RELATED [ChemIDplus:] synonym: "2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chromene" RELATED [NIST Chemistry WebBook:] synonym: "C1Oc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "Delta-3-chromene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KYNSBQPICQTCGU-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:109871 "Beilstein Registry Number" xref: ChemIDplus:254-04-6 "CAS Registry Number" xref: NIST Chemistry WebBook:254-04-6 "CAS Registry Number" is_a: CHEBI:35602 ! chromene relationship: is_tautomer_of CHEBI:35603 ! 4H-chromene [Term] id: CHEBI:35602 name: chromene synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "chromene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23232 ! chromenes is_a: CHEBI:35570 ! mancude organic heterobicyclic parent [Term] id: CHEBI:35603 name: 4H-chromene def: "A chromene that has formula C9H8O." [] synonym: "4H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "4H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=COc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JCIDEANDDNSHQC-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:111589 "Beilstein Registry Number" xref: NIST Chemistry WebBook:254-03-5 "CAS Registry Number" is_a: CHEBI:35602 ! chromene relationship: is_tautomer_of CHEBI:35601 ! 2H-chromene [Term] id: CHEBI:35604 name: carbon oxoanion synonym: "carbon oxoanion" EXACT [ChEBI:] synonym: "carbon oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:35605 name: carbon oxoacid synonym: "carbon oxoacids" RELATED [ChEBI:] synonym: "oxoacids of carbon" RELATED [ChEBI:] is_a: CHEBI:24833 ! oxoacid is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:35606 name: precocene II alt_id: CHEBI:35587 alt_id: CHEBI:544110 alt_id: CHEBI:8369 def: "A chromene that has formula C13H16O3." [] synonym: "6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran" RELATED [ChemIDplus:] synonym: "6,7-dimethoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "Ageratochromene" RELATED [ChemIDplus:] synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OC(C)(C)C=Cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PTIDGSWTMLSGAH-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Precocen 2" RELATED [ChemIDplus:] synonym: "Precocene 2" RELATED [KEGG COMPOUND:] synonym: "Precocene II" EXACT [KEGG COMPOUND:] synonym: "PRICOCENE II" RELATED [ChemIDplus:] xref: Beilstein:160683 "Beilstein Registry Number" xref: ChemIDplus:644-06-4 "CAS Registry Number" xref: KEGG COMPOUND:644-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C09018 "KEGG COMPOUND" is_a: CHEBI:23232 ! chromenes relationship: has_role CHEBI:26220 ! precocenes [Term] id: CHEBI:35607 name: trisodium vanadate alt_id: CHEBI:401545 alt_id: CHEBI:475853 def: "An inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-)" [] synonym: "[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Na.4O.V/q3*+1;;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=IHIXIJGXTJIKRB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Na3O4V" RELATED FORMULA [ChEBI:] synonym: "Na3VO4" RELATED [IUPAC:] synonym: "sodium o-vanadate" RELATED [ChemIDplus:] synonym: "sodium pervanadate" RELATED [ChemIDplus:] synonym: "sodium tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetraoxidovanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetraoxovanadate(3-)" RELATED [ChemIDplus:] synonym: "sodium vanadate" RELATED [ChemIDplus:] synonym: "sodium vanadate (ortho)" RELATED [ChemIDplus:] synonym: "sodium vanadate(V)" RELATED [ChemIDplus:] synonym: "sodium vanadium oxide" RELATED [ChemIDplus:] synonym: "trisodium orthovanadate" RELATED [ChemIDplus:] synonym: "trisodium tetraoxovanadate" RELATED [ChemIDplus:] synonym: "trisodium trioxido(oxo)vanadium" RELATED [ChEBI:] synonym: "trisodium vanadate" EXACT [ChemIDplus:] synonym: "vanadate (VO4(3-)), trisodium" RELATED [ChemIDplus:] synonym: "vanadic acid (H3VO4), sodium salt" RELATED [ChemIDplus:] synonym: "vanadic acid, trisodium salt" RELATED [ChemIDplus:] xref: Beilstein:12153548 "Beilstein Registry Number" xref: ChemIDplus:13721-39-6 "CAS Registry Number" xref: Gmelin:1600790 "Gmelin Registry Number" xref: Gmelin:2388949 "Gmelin Registry Number" xref: Gmelin:2389118 "Gmelin Registry Number" xref: Gmelin:38128 "Gmelin Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:46442 ! vanadate(3-) relationship: has_role CHEBI:35608 ! protein tyrosine phosphatase inhibitor [Term] id: CHEBI:35608 name: protein tyrosine phosphatase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:3561 name: cetirizine alt_id: CHEBI:211185 def: "A monocarboxylic acid that has formula C21H25ClN2O3." [] synonym: "(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H25ClN2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cetirizin" RELATED [ChEBI:] synonym: "cetirizina" RELATED INN [ChemIDplus:] synonym: "cetirizine" RELATED INN [KEGG DRUG:] synonym: "cetirizine" RELATED INN [ChEBI:] synonym: "cetirizinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKLPARSLTMPFCP-LNNLXFCOCW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:83881-51-0 "CAS Registry Number" xref: DrugBank:DB00341 "DrugBank" xref: KEGG COMPOUND:83881-51-0 "CAS Registry Number" xref: KEGG COMPOUND:C07778 "KEGG COMPOUND" xref: KEGG DRUG:D07662 "KEGG DRUG" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:35610 name: antineoplastic drug def: "A substance that inhibits or prevents the proliferation of neoplasms." [] synonym: "antineoplastic" RELATED [ChEBI:] synonym: "antineoplastic agents" RELATED [ChEBI:] synonym: "cytostatic" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35611 name: berbine def: "A berberine alkaloid that has formula C17H17N." [] synonym: "5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C2Cc3ccccc3CN12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLDZKPJJNASGG-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:86068 "Beilstein Registry Number" xref: ChemIDplus:483-49-8 "CAS Registry Number" is_a: CHEBI:22754 ! berberine alkaloid is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:35614 name: beta-berbine def: "A berbine that has formula C17H17N." [] synonym: "(R)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "13abeta-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Cc3ccccc3CN1CCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLDZKPJJNASGG-QGZVFWFLBC" RELATED InChIKey [ChEBI:] xref: Beilstein:1622047 "Beilstein Registry Number" is_a: CHEBI:35611 ! berbine relationship: is_enantiomer_of CHEBI:50400 ! alpha-berbine [Term] id: CHEBI:35615 name: tropane def: "A saturated organic heterobicyclic parent that has formula C8H15N." [] synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [IUPAC:] synonym: "1alphaH,5alphaH-tropane" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydro-8-methylnortropidine" RELATED [NIST Chemistry WebBook:] synonym: "C8H15N" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CCC[C@@H]1CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+" RELATED InChI [ChEBI:] synonym: "InChIKey=XLRPYZSEQKXZAA-OCAPTIKFBA" RELATED InChIKey [ChEBI:] synonym: "N-methyl-8-azabicyclo[3.2.1]octane" RELATED [NIST Chemistry WebBook:] synonym: "tropane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6379695 "Beilstein Registry Number" xref: ChemIDplus:529-17-9 "CAS Registry Number" xref: NIST Chemistry WebBook:529-17-9 "CAS Registry Number" is_a: CHEBI:35506 ! alkaloid fundamental parent is_a: CHEBI:37332 ! tropane alkaloid is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:38419 ! saturated organic heterobicyclic parent [Term] id: CHEBI:35616 name: trans-anethole alt_id: CHEBI:545000 alt_id: CHEBI:545005 alt_id: CHEBI:584092 alt_id: CHEBI:584608 alt_id: CHEBI:594632 def: "An aromatic ether that has formula C10H12O." [] synonym: "(E)-1-(4-Methoxyphenyl)propene" RELATED [ChemIDplus:] synonym: "(E)-1-Methoxy-4-(1-propenyl)benzene" RELATED [ChemIDplus:] synonym: "(E)-Anethole" RELATED [ChemIDplus:] synonym: "(E)-p-Propenylanisole" RELATED [ChemIDplus:] synonym: "1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Anethole" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc(cc1)\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=RUVINXPYWBROJD-ONEGZZNKBR" RELATED InChIKey [ChEBI:] synonym: "trans-4-(1-Propenyl)anisole" RELATED [ChemIDplus:] synonym: "trans-p-Methoxy-beta-methylstyrene" RELATED [ChemIDplus:] xref: Beilstein:636190 "Beilstein Registry Number" xref: ChemIDplus:4180-23-8 "CAS Registry Number" is_a: CHEBI:35618 ! aromatic ether relationship: has_role CHEBI:35617 ! flavouring agent [Term] id: CHEBI:35617 name: flavouring agent def: "Substance added to foods and medicine to improve the quality of taste." [] synonym: "flavouring agents" RELATED [ChEBI:] synonym: "food additive" RELATED [ChEBI:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:35618 name: aromatic ether is_a: CHEBI:25698 ! ether [Term] id: CHEBI:35619 name: L-alpha-aminobutyric acid alt_id: CHEBI:18734 alt_id: CHEBI:35723 alt_id: CHEBI:376 alt_id: CHEBI:46346 def: "An alpha-aminobutyric acid that has formula C4H9NO2." [] synonym: "(-)-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "(2S)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-KIBXGKIZDA" RELATED InChIKey [ChEBI:] synonym: "L-(+)-2-aminobutyric acid" RELATED [ChEBI:] synonym: "L-2-Aminobuttersaeure" RELATED [ChEBI:] synonym: "L-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "L-alpha-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "L-butyrine" RELATED [ChemIDplus:] xref: Beilstein:1720935 "Beilstein Registry Number" xref: ChemIDplus:1492-24-6 "CAS Registry Number" xref: Gmelin:278145 "Gmelin Registry Number" xref: KEGG COMPOUND:C02356 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01100034 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1492-24-6 "CAS Registry Number" xref: RESID:AA0409 "RESID" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:35621 ! alpha-aminobutyric acid relationship: is_conjugate_acid_of CHEBI:28340 ! L-2-aminobutyrate relationship: is_enantiomer_of CHEBI:28797 ! D-alpha-aminobutyric acid [Term] id: CHEBI:35620 name: vasodilator agent def: "A drug used to cause dilation of the blood vessels." [] synonym: "vasodilator" RELATED [ChEBI:] synonym: "vasodilator agents" RELATED [ChEBI:] is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:35621 name: alpha-aminobutyric acid alt_id: CHEBI:184363 def: "An alpha-amino acid that has formula C4H9NO2." [] synonym: "2-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "AABA" RELATED [NIST Chemistry WebBook:] synonym: "alpha-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "butyrine" RELATED [ChemIDplus:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWCKQJZIFLGMSD-BRMMOCHJCS" RELATED InChIKey [ChEBI:] xref: Beilstein:635889 "Beilstein Registry Number" xref: ChemIDplus:2835-81-6 "CAS Registry Number" xref: Gmelin:217679 "Gmelin Registry Number" xref: NIST Chemistry WebBook:80-60-4 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:35622 name: thiazolidines synonym: "thiazolidine" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:35623 name: anticonvulsant def: "A drug used to prevent seizures or reduce their severity." [] synonym: "anticonvulsants" RELATED [ChEBI:] synonym: "anticonvulsive agent" RELATED [ChEBI:] synonym: "antiepileptic" RELATED [ChEBI:] synonym: "Antiepileptika" RELATED [ChEBI:] synonym: "Antiepileptikum" RELATED [ChEBI:] synonym: "antiepileptique" RELATED [ChEBI:] synonym: "antiepileptiques" RELATED [ChEBI:] synonym: "Antikonvulsiva" RELATED [ChEBI:] synonym: "Antikonvulsivum" RELATED [ChEBI:] is_a: CHEBI:35488 ! central nervous system depressant [Term] id: CHEBI:35624 name: azaspiro compound def: "An azaspiro compound is a spiro compound in which at least one of the cyclic components is a nitrogen heterocyle." [] synonym: "azaspiro compound" EXACT [ChEBI:] synonym: "azaspiro compounds" RELATED [ChEBI:] is_a: CHEBI:33599 ! spiro compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:35625 name: beta-lactamase inhibitor synonym: "beta-lactamase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:35626 name: 4-methylthiazole def: "A 1,3-thiazole that has formula C4H5NS." [] synonym: "4-methyl-1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NS" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cscn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QMHIMXFNBOYPND-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:693-95-8 "CAS Registry Number" xref: NIST Chemistry WebBook:693-95-8 "CAS Registry Number" is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:35627 name: beta-lactam alt_id: CHEBI:10426 alt_id: CHEBI:22845 def: "A beta-lactam is a lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon." [] synonym: "beta-Lactam" EXACT [KEGG COMPOUND:] synonym: "beta-lactam" EXACT [ChEBI:] synonym: "beta-lactams" RELATED [ChEBI:] xref: KEGG COMPOUND:C01866 "KEGG COMPOUND" is_a: CHEBI:24995 ! lactam [Term] id: CHEBI:35628 name: (6-methoxy-2-naphthyl)acetic acid alt_id: CHEBI:251421 synonym: "(6-methoxynaphthalen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxy-2-naphthylacetic acid" RELATED [ChemIDplus:] synonym: "6-MNAA" RELATED [ChEBI:] synonym: "C13H12O3" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc2cc(CC(O)=O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PHJFLPMVEFKEPL-YHMJCDSICG" RELATED InChIKey [ChEBI:] xref: Beilstein:2371586 "Beilstein Registry Number" xref: ChemIDplus:23981-47-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:37837 ! 2-naphthylacetic acid relationship: has_role CHEBI:26619 ! secondary metabolite relationship: has_role CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:35629 name: naphthylacetic acid synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "naphthalenylacetic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:35631 name: yohimban alt_id: CHEBI:252149 def: "A yohimban alkaloid that has formula C19H24N2." [] synonym: "[H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "deoxyohimbol" RELATED [ChemIDplus:] synonym: "InChI=1/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/t13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUPDIHMJFPDGMY-DEYYWGMABF" RELATED InChIKey [ChEBI:] synonym: "yohimban" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:90731 "Beilstein Registry Number" xref: ChemIDplus:4909341 "Beilstein Registry Number" xref: ChemIDplus:523-06-8 "CAS Registry Number" is_a: CHEBI:27358 ! yohimban alkaloid is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35632 name: vincane def: "An indole alkaloid fundamental parent that has formula C19H24N2." [] synonym: "[H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,18H,2,5,8-13H2,1H3/t18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYXFLLCQSGSEMS-MOPGFXCFBJ" RELATED InChIKey [ChEBI:] synonym: "vincane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:890345 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35633 name: yohimbic acid alt_id: CHEBI:347706 def: "A yohimban alkaloid that has formula C20H24N2O3." [] synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "C20H24N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=AADVZSXPNRLYLV-RMHCSKTLDC" RELATED InChIKey [ChEBI:] synonym: "yohimbic acid" EXACT [ChemIDplus:] synonym: "yohimbinic acid" RELATED [ChemIDplus:] synonym: "Yohimbinsaeure" RELATED [ChEBI:] xref: Beilstein:96991 "Beilstein Registry Number" xref: ChemIDplus:522-87-2 "CAS Registry Number" is_a: CHEBI:27358 ! yohimban alkaloid relationship: has_functional_parent CHEBI:35636 ! 17alpha-yohimbol [Term] id: CHEBI:35634 name: xanthine oxidase inhibitor synonym: "xanthine oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:35635 name: 17beta-yohimbol def: "A 17-yohimbol that has formula C19H24N2O." [] synonym: "[H][C@@]12CC[C@@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "epiyohimbol" RELATED [ChemIDplus:] synonym: "InChI=1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZHQOLWNBFSHQZ-FLTUCWPJBF" RELATED InChIKey [ChEBI:] synonym: "yohimban-17beta-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:92822 "Beilstein Registry Number" xref: ChemIDplus:439-70-3 "CAS Registry Number" is_a: CHEBI:35637 ! 17-yohimbol [Term] id: CHEBI:35636 name: 17alpha-yohimbol def: "A 17-yohimbol that has formula C19H24N2O." [] synonym: "[H][C@@]12CC[C@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZHQOLWNBFSHQZ-NUXNZHGMBX" RELATED InChIKey [ChEBI:] synonym: "yohimban-17alpha-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:92823 "Beilstein Registry Number" is_a: CHEBI:35637 ! 17-yohimbol [Term] id: CHEBI:35637 name: 17-yohimbol def: "A yohimban alkaloid that has formula C19H24N2O." [] synonym: "[H][C@@]12CCC(O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZHQOLWNBFSHQZ-YALINYFNBQ" RELATED InChIKey [ChEBI:] synonym: "yohimban-17-ol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27358 ! yohimban alkaloid relationship: has_parent_hydride CHEBI:35631 ! yohimban [Term] id: CHEBI:35638 name: 18-oxayohimban def: "An indole alkaloid fundamental parent that has formula C18H22N2O." [] synonym: "(4aR,13bS,14aR)-1,2,4a,5,7,8,13,13b,14,14a-decahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine" RELATED [IUPAC:] synonym: "18-oxayohimban" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2" RELATED SMILES [ChEBI:] synonym: "C18H22N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2/t12-,13+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAGIJETXYAHUIP-AHIWAGSCBK" RELATED InChIKey [ChEBI:] synonym: "oxayohimban" RELATED [IUPAC:] is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35639 name: lycopodane def: "A quinolizidine alkaloid fundamental parent that has formula C15H25N." [] synonym: "[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2" RELATED SMILES [ChEBI:] synonym: "C15H25N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/t12-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEUSZYFSAZZUMH-YJNKXOJEBR" RELATED InChIKey [ChEBI:] synonym: "lycopodane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26515 ! quinolizidine alkaloid is_a: CHEBI:38526 ! quinolizidine alkaloid fundamental parent [Term] id: CHEBI:35640 name: adrenergic uptake inhibitor def: "Adrenergic uptake inhibitors are drugs that block the transport of adrenergic transmitters into axon terminals or into storage vesicles within terminals. The tricyclic antidepressants and amphetamines are among the therapeutically important drugs that may act via inhibition of adrenergic transport. Many of these drugs also block transport of serotonin." [] synonym: "adrenergic uptake inhibitors" RELATED [ChEBI:] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:35641 name: dibenzannulene synonym: "dibenzannulene" EXACT [ChEBI:] synonym: "dibenzannulenes" RELATED [ChEBI:] is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:35642 name: dibenzo[a,d][7]annulene def: "A dibenzannulene that has formula C15H12." [] synonym: "5H-dibenzo[a,d][7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "5H-dibenzo[a,d]cycloheptene" RELATED [ChEBI:] synonym: "C15H12" RELATED FORMULA [ChEBI:] synonym: "C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPJORFLSOJAUNL-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35641 ! dibenzannulene [Term] id: CHEBI:35643 name: aporphine def: "An isoquinoline alkaloid fundamental parent that has formula C17H17N." [] synonym: "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline" RELATED [IUPAC:] synonym: "aporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2cccc3-c4ccccc4CC1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZKUYNBAFQJRDM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:192257 "Beilstein Registry Number" xref: ChemIDplus:478-57-9 "CAS Registry Number" is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:35644 name: eburnamenine def: "An indole alkaloid fundamental parent that has formula C19H22N2." [] synonym: "[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "eburnamenine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKTOXAGUZWAECL-RBUKOAKNBC" RELATED InChIKey [ChEBI:] xref: Beilstein:34697 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35645 name: erythrinan def: "An indolizine alkaloid fundamental parent that has formula C16H21N." [] synonym: "(4aS,13bS)-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline" RELATED [ChEBI:] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31" RELATED SMILES [ChEBI:] synonym: "erythrinan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/t14-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PERYEAFHHZTAKL-HOCLYGCPBP" RELATED InChIKey [ChEBI:] xref: Beilstein:1429226 "Beilstein Registry Number" is_a: CHEBI:38511 ! indolizidine alkaloid is_a: CHEBI:38513 ! indolizine alkaloid fundamental parent [Term] id: CHEBI:35646 name: galanthan def: "An indolizine alkaloid fundamental parent that has formula C15H19N." [] synonym: "[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "C15H19N" RELATED FORMULA [ChEBI:] synonym: "galanthan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/t11-,14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDIONMUWHFYLPO-TUKIKUTGBG" RELATED InChIKey [ChEBI:] xref: Beilstein:8326915 "Beilstein Registry Number" is_a: CHEBI:38511 ! indolizidine alkaloid is_a: CHEBI:38513 ! indolizine alkaloid fundamental parent [Term] id: CHEBI:35647 name: hasubanan def: "An isoquinoline alkaloid fundamental parent that has formula C16H21N." [] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "C1CC[C@]23CCN[C@@]2(C1)CCc1ccccc31" RELATED SMILES [ChEBI:] synonym: "hasubanan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/t15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWPQIQYRNOTMT-CVEARBPZBP" RELATED InChIKey [ChEBI:] xref: Beilstein:1573964 "Beilstein Registry Number" is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:35648 name: matridine def: "A quinolizidine alkaloid fundamental parent that has formula C15H26N2." [] synonym: "[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "C15H26N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UENROKUHQFYYJA-YJNKXOJEBH" RELATED InChIKey [ChEBI:] synonym: "matridine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:82443 "Beilstein Registry Number" is_a: CHEBI:26515 ! quinolizidine alkaloid is_a: CHEBI:38526 ! quinolizidine alkaloid fundamental parent [Term] id: CHEBI:35649 name: morphinan def: "An isoquinoline alkaloid fundamental parent that has formula C16H21N." [] synonym: "[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INAXVFBXDYWQFN-XHSDSOJGBH" RELATED InChIKey [ChEBI:] synonym: "morphinan" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1375527 "Beilstein Registry Number" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:35650 name: dendrobane def: "A sesquiterpene alkaloid that has formula C16H27NO." [] synonym: "[H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C" RELATED SMILES [ChEBI:] synonym: "C16H27NO" RELATED FORMULA [ChEBI:] synonym: "dendrobane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNAJNLDGWVFACK-LUWMMQMLBW" RELATED InChIKey [ChEBI:] is_a: CHEBI:26657 ! sesquiterpene alkaloid is_a: CHEBI:38525 ! terpene alkaloid fundamental parent [Term] id: CHEBI:35651 name: cevane def: "A steroid alkaloid fundamental parent that has formula C27H45N." [] synonym: "(22S,25S)-5beta-cevanine" RELATED [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@]1([H])[C@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])C[C@@]13[H])[C@H]2C" RELATED SMILES [ChEBI:] synonym: "C27H45N" RELATED FORMULA [ChEBI:] synonym: "cevane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRTNBDIOACKBEA-AABZRHAEBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:26767 ! steroid alkaloid is_a: CHEBI:38516 ! steroid alkaloid fundamental parent [Term] id: CHEBI:35652 name: cevine synonym: "4,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" RELATED [ChemIDplus:] synonym: "4alpha,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@@]6(O)[C@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O" RELATED SMILES [ChEBI:] synonym: "C27H43NO8" RELATED FORMULA [ChEBI:] synonym: "Cevin" RELATED [ChemIDplus:] synonym: "cevine" EXACT [ChemIDplus:] synonym: "InChI=1/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZHXYVMEVBEFAL-CXZGUCMRBX" RELATED InChIKey [ChEBI:] synonym: "sabadinine" RELATED [ChemIDplus:] xref: Beilstein:7232431 "Beilstein Registry Number" xref: Beilstein:99116 "Beilstein Registry Number" xref: ChemIDplus:124-98-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35651 ! cevane [Term] id: CHEBI:35653 name: corynan def: "An indole alkaloid fundamental parent that has formula C19H26N2." [] synonym: "(2S,3R,12bS)-2,3-diethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "corynan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/t13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRMJWKVAHZDIHE-DEYYWGMABW" RELATED InChIKey [ChEBI:] xref: Beilstein:89894 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35654 name: corynoxan def: "An indole alkaloid fundamental parent that has formula C19H28N2." [] synonym: "[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H28N2" RELATED FORMULA [ChEBI:] synonym: "corynoxan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3/t14-,15+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXFSUTOLIGTJLJ-QXGSTGNEBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35655 name: conanine def: "A steroid alkaloid fundamental parent that has formula C22H37N." [] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "C22H37N" RELATED FORMULA [ChEBI:] synonym: "conanine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICKQFGPZAUSMPE-PFKVMXGZBF" RELATED InChIKey [ChEBI:] is_a: CHEBI:26767 ! steroid alkaloid is_a: CHEBI:38516 ! steroid alkaloid fundamental parent [Term] id: CHEBI:35656 name: osmiamate def: "An osmium coordination entity that has formula NO3Os." [] synonym: "[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:] synonym: "[OsN(O)3](-)" RELATED [IUPAC:] synonym: "InChI=1/N.3O.Os/q;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=GNDOGZCHPZXPCG-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "nitridotrioxidoosmate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3Os" RELATED FORMULA [ChEBI:] xref: Gmelin:26376 "Gmelin Registry Number" is_a: CHEBI:35731 ! osmium coordination entity [Term] id: CHEBI:35657 name: potassium osmiamate def: "A potassium salt that has formula KNO3Os." [] synonym: "[K+].[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/K.N.3O.Os/q+1;;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=GHMHNAKIJDYPIP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "K[OsN(O)3]" RELATED [IUPAC:] synonym: "KNO3Os" RELATED FORMULA [ChEBI:] synonym: "potassium nitridotrioxidoosmate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:13067 "Gmelin Registry Number" is_a: CHEBI:26218 ! potassium salt relationship: has_part CHEBI:35656 ! osmiamate [Term] id: CHEBI:35658 name: pentachloro(nitrido)osmate(2-) def: "An osmium coordination entity that has formula Cl5NOs." [] synonym: "[OsCl5N](2-)" RELATED [IUPAC:] synonym: "Cl5NOs" RELATED FORMULA [ChEBI:] synonym: "Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5ClH.N.Os/h5*1H;;/q;;;;;;+3/p-5/f5Cl.N.Os/h5*1h;;/q5*-1;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QUQILRYQOPYPAA-UAXKILEVCM" RELATED InChIKey [ChEBI:] synonym: "pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:325766 "Gmelin Registry Number" is_a: CHEBI:35731 ! osmium coordination entity is_a: CHEBI:51520 ! chlorometallate anion [Term] id: CHEBI:35659 name: potassium pentachloro(nitrido)osmate(2-) def: "A chlorometallate salt that has formula Cl5K2NOs." [] synonym: "[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "Cl5K2NOs" RELATED FORMULA [ChEBI:] synonym: "InChI=1/5ClH.2K.N.Os/h5*1H;;;;/q;;;;;2*+1;;+3/p-5/f5Cl.2K.N.Os/h5*1h;;;;/q5*-1;2m;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MXSUXDWBAVUTSN-KAAIZJNJCI" RELATED InChIKey [ChEBI:] synonym: "K2[OsCl5N]" RELATED [IUPAC:] synonym: "potassium pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:36326 "Gmelin Registry Number" is_a: CHEBI:26218 ! potassium salt is_a: CHEBI:51533 ! chlorometallate salt relationship: has_part CHEBI:35658 ! pentachloro(nitrido)osmate(2-) [Term] id: CHEBI:3566 name: cetylpyridinium chloride monohydrate def: "A hydrate that has formula C21H40ClNO." [] synonym: "1-hexadecylpyridinium chloride monohydrate" RELATED [ChemIDplus:] synonym: "1-hexadecylpyridinium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H]O[H].CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "C21H38N.H2O.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C21H40ClNO" RELATED FORMULA [ChEBI:] synonym: "cetylpyridinium chloride monohydrate" EXACT [ChemIDplus:] synonym: "InChI=1/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1/fC21H38N.Cl.H2O/h;1h;/qm;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=NFCRBQADEGXVDL-ABKKXPOZCO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6004-24-6 "CAS Registry Number" xref: Gmelin:717786 "Gmelin Registry Number" xref: KEGG COMPOUND:6004-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C11307 "KEGG COMPOUND" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:32915 ! cetylpyridinium chloride [Term] id: CHEBI:35660 name: HIV protease inhibitor def: "An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly." [] synonym: "HIV protease inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:35661 name: car-3-ene alt_id: CHEBI:545052 alt_id: CHEBI:565166 def: "A monoterpene that has formula C10H16." [] synonym: "3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carene" RELATED [NIST Chemistry WebBook:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "car-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "carene" RELATED [NIST Chemistry WebBook:] synonym: "CC1=CCC2C(C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "Delta(3)-carene" RELATED [ChEBI:] synonym: "Delta-car-3-ene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BQOFWKZOCNGFEC-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13466-78-9 "CAS Registry Number" xref: ChemIDplus:1902766 "Beilstein Registry Number" xref: NIST Chemistry WebBook:13466-78-9 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene relationship: has_parent_hydride CHEBI:35663 ! carane [Term] id: CHEBI:35662 name: terpenoid fundamental parent synonym: "terpenoid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 ! natural product fundamental parent [Term] id: CHEBI:35663 name: carane def: "A monoterpene that has formula C10H18." [] synonym: "3,7,7-trimethylbicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "carane" EXACT IUPAC_NAME [IUPAC:] synonym: "CC1CCC2C(C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWRHOYDPVJPXMF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:2496763 "Beilstein Registry Number" xref: ChemIDplus:554-59-6 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120028 "LIPID MAPS instance" xref: NIST Chemistry WebBook:554-59-6 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35664 name: hydroxymethylglutaryl-CoA reductase inhibitor def: "A compound that inhibits HMG-CoA reductases. Hydroxymethylglutaryl-CoA reductase inhibitors have been shown to lower directly cholesterol synthesis." [] synonym: "HMG-CoA reductase inhibitor" RELATED [ChEBI:] synonym: "hydroxymethylglutaryl-CoA reductase inhibitors" RELATED [ChEBI:] synonym: "statin" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor is_a: CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:35666 name: thiopurine alt_id: CHEBI:26974 alt_id: CHEBI:35665 synonym: "mercaptopurines" RELATED [ChEBI:] synonym: "sulfanylpurines" RELATED [ChEBI:] synonym: "thiopurines" RELATED [ChEBI:] is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:26401 ! purines [Term] id: CHEBI:35668 name: 6-azauridine alt_id: CHEBI:518921 def: "A N-glycosyl-1,2,4-triazine that has formula C8H11N3O6." [] synonym: "2-beta-D-Ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "2-beta-D-ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-D-Ribofuranosyl-as-triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazine riboside" RELATED [ChemIDplus:] synonym: "6-Azauracil 1-riboside" RELATED [ChemIDplus:] synonym: "6-azauridine" EXACT [ChEBI:] synonym: "Azauridine" RELATED [ChemIDplus:] synonym: "C8H11N3O6" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WYXSYVWAUAUWLD-NODAOLHPDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:32281 "Beilstein Registry Number" xref: ChemIDplus:54-25-1 "CAS Registry Number" is_a: CHEBI:48018 ! N-glycosyl-1,2,4-triazine relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:35669 name: (4R)-limonene 1beta,2beta-epoxide def: "A (4R)-limonene 1,2-epoxide that has formula C10H16O." [] synonym: "(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4R,6S)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [ChEBI:] synonym: "1beta,2beta-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "[H][C@]1(CC[C@@]2(C)O[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCEFMUBVSUDRLG-KXUCPTDWBC" RELATED InChIKey [ChEBI:] xref: Beilstein:80941 "Beilstein Registry Number" xref: ChemIDplus:4680-24-4 "CAS Registry Number" is_a: CHEBI:35672 ! (4R)-limonene 1,2-epoxide [Term] id: CHEBI:3567 name: cetyltrimethylammonium bromide alt_id: CHEBI:207931 def: "The bromide salt of cetyltrimethylammonium" [] synonym: "[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Bromat" RELATED [ChemIDplus:] synonym: "Bromure de cetrimonium" RELATED [ChemIDplus:] synonym: "Bromuro de cetrimonio" RELATED [ChemIDplus:] synonym: "C19H42BrN" RELATED FORMULA [ChEBI:] synonym: "C19H42N.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cee dee" RELATED [ChemIDplus:] synonym: "Centimide" RELATED [ChemIDplus:] synonym: "Cetab" RELATED [ChemIDplus:] synonym: "Cetrimide" RELATED [ChemIDplus:] synonym: "cetrimide" RELATED [ChEBI:] synonym: "Cetrimonii bromidum" RELATED [ChemIDplus:] synonym: "Cetrimonium bromide" RELATED [KEGG COMPOUND:] synonym: "Cetyl trimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "Cetyltrimethylammonium bromide" EXACT [KEGG COMPOUND:] synonym: "CTAB" RELATED [ChemIDplus:] synonym: "Ctmab" RELATED [ChemIDplus:] synonym: "Hexadecyl-trimethyl-ammonium; bromide" RELATED [ChEMBL:] synonym: "hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "hexadecyltrimethylammonium bromide" RELATED [ChEMBL:] synonym: "InChI=1/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1/fC19H42N.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZZYPRNAOMGNLH-WSYGYMEXCV" RELATED InChIKey [ChEBI:] synonym: "N,N,N-Trimethyl-1-hexadecanaminium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-Trimethylcetylammonium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylhexadecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Cetyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "N-Hexadecyl-N,N,N-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "N-Hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "n-Hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Palmityltrimethyl ammonium bromide" RELATED [ChemIDplus:] synonym: "Trimethylcetylammonium bromide" RELATED [KEGG COMPOUND:] synonym: "Trimethylhexadecylammonium bromide" RELATED [ChemIDplus:] xref: Beilstein:3598189 "Beilstein Registry Number" xref: ChEMBL:10669577 "PubMed citation" xref: ChEMBL:12127527 "PubMed citation" xref: ChEMBL:15149689 "PubMed citation" xref: ChEMBL:15916434 "PubMed citation" xref: ChEMBL:17145794 "PubMed citation" xref: ChEMBL:17284452 "PubMed citation" xref: ChEMBL:7381846 "PubMed citation" xref: ChEMBL:9357523 "PubMed citation" xref: ChemIDplus:57-09-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: CiteXplore:7526642 "PubMed citation" xref: Gmelin:156228 "Gmelin Registry Number" xref: KEGG COMPOUND:57-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C11275 "KEGG COMPOUND" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:39561 ! cetyltrimethylammonium ion [Term] id: CHEBI:35671 name: porphyra-334 synonym: "(2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](\\N=C1CC(O)(CO)CC(NCC(O)=O)=C\\1OC)([C@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1/f/h19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIZAVBQHHMQOQF-MQVDKCBODC" RELATED InChIKey [ChEBI:] is_a: CHEBI:33272 ! ketimine is_a: CHEBI:35738 ! mycosporine-like amino acid [Term] id: CHEBI:35672 name: (4R)-limonene 1,2-epoxide alt_id: CHEBI:18577 alt_id: CHEBI:6465 def: "The (R)-enantiomer of limonene 1,2-epoxide." [] synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [IUPAC:] synonym: "(4R)-Limonene-1,2-epoxide" RELATED [KEGG COMPOUND:] synonym: "1,2-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "[H][C@]1(CCC2(C)OC2C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCEFMUBVSUDRLG-XNWIYYODBH" RELATED InChIKey [ChEBI:] synonym: "Limonene oxide" RELATED [KEGG COMPOUND:] synonym: "Limonene-1,2-epoxide" RELATED [KEGG COMPOUND:] xref: ChEBI:c0672 "UM-BBD compID" xref: CiteXplore:16780354 "PubMed citation" xref: KEGG COMPOUND:1195-92-2 "CAS Registry Number" xref: KEGG COMPOUND:C07271 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090015 "LIPID MAPS instance" is_a: CHEBI:16431 ! limonene 1,2-epoxide relationship: has_parent_hydride CHEBI:15382 ! (4R)-limonene [Term] id: CHEBI:35673 name: abietane def: "A diterpene that has formula C20H36." [] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C" RELATED SMILES [ChEBI:] synonym: "abietane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STIVVCHBLMGYSL-ZYNAIFEFBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2500550 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35674 name: antihypertensive drug def: "Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism." [] synonym: "antihypertensive" RELATED [ChEBI:] synonym: "antihypertensive agent" RELATED [ChEBI:] synonym: "antihypertensive drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35676 name: benzazepine def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to an azepine ring." [] synonym: "benzazepine" EXACT [ChEBI:] synonym: "benzazepines" RELATED [ChEBI:] synonym: "benzoazepines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:35677 name: betahistine alt_id: CHEBI:132459 def: "An aminoalkylpyridine that has formula C8H12N2." [] synonym: "2-(beta-methylaminoethyl)pyridine" RELATED [NIST Chemistry WebBook:] synonym: "2-[2-(methylamino)ethyl]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "[2-(2-pyridyl)ethyl]methylamine" RELATED [NIST Chemistry WebBook:] synonym: "C8H12N2" RELATED FORMULA [ChemIDplus:] synonym: "CNCCc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N-methyl-2-(2-pyridinyl)ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-2-pyridin-2-ylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-2-pyridineethanamine" RELATED [ChemIDplus:] xref: Beilstein:112294 "Beilstein Registry Number" xref: ChemIDplus:5638-76-6 "CAS Registry Number" xref: NIST Chemistry WebBook:5638-76-6 "CAS Registry Number" is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:38198 ! aminoalkylpyridine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35678 ! histamine agonist [Term] id: CHEBI:35678 name: histamine agonist def: "A drug that binds to and activates histamine receptors. Although they have been suggested for a variety of clinical applications, histamine agonists have so far been more widely used in research than therapeutically." [] synonym: "histamine agonists" RELATED [ChEBI:] is_a: CHEBI:37957 ! histaminergic drug [Term] id: CHEBI:35679 name: antilipemic drug def: "A substance used to treat hyperlipidemia (an excess of lipids in the blood)." [] synonym: "antihyperlipemic" RELATED [ChEBI:] synonym: "antihyperlipidemic" RELATED [ChEBI:] synonym: "antilipemic" RELATED [ChEBI:] synonym: "antilipemic drugs" RELATED [ChEBI:] synonym: "hypolipidemic agent" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:3568 name: cevimeline def: "A quinuclidine that has formula C10H17NOS." [] synonym: "(2R)-2'-methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2'-methylspiro[4-quinuclidine -2,5'-[1,3]oxathiolane]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine" RELATED [ChemIDplus:] synonym: "C10H17NOS" RELATED FORMULA [KEGG DRUG:] synonym: "CC1O[C@@]2(CS1)CN3CCC2CC3" RELATED SMILES [ChEBI:] synonym: "cevimelina" RELATED INN [WHO MedNet:] synonym: "cevimeline" RELATED INN [WHO MedNet:] synonym: "cevimelinum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUTYZMFRCNBCHQ-LHIURRSHBG" RELATED InChIKey [ChEBI:] synonym: "Sni 2011" RELATED [ChemIDplus:] xref: ChemIDplus:107233-08-9 "CAS Registry Number" xref: DrugBank:DB00185 "DrugBank" xref: KEGG DRUG:D07667 "KEGG DRUG" is_a: CHEBI:26518 ! quinuclidines relationship: has_role CHEBI:38325 ! muscarinic agonist [Term] id: CHEBI:35680 name: abietate def: "An abietane diterpenoid that has formula C20H29O2." [] synonym: "[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-7,13-dien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1/fC20H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSWGJHLUYNHPMX-YPVICWAUDA" RELATED InChIKey [ChEBI:] xref: Gmelin:385720 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:36762 ! abietane diterpenoid relationship: is_conjugate_base_of CHEBI:28987 ! abietic acid [Term] id: CHEBI:35681 name: secondary alcohol alt_id: CHEBI:13425 alt_id: CHEBI:13686 alt_id: CHEBI:26617 alt_id: CHEBI:58662 alt_id: CHEBI:8741 alt_id: CHEBI:9077 def: "A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it." [] synonym: "[H]C(O)(C[*])C[*]" RELATED SMILES [ChEBI:] synonym: "CH2OR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "R-CHOH-R'" RELATED [KEGG COMPOUND:] synonym: "secondary alcohol" EXACT [UniProt:] synonym: "Secondary alcohol" EXACT [KEGG COMPOUND:] synonym: "secondary alcohols" RELATED [ChEBI:] xref: KEGG COMPOUND:C00432 "KEGG COMPOUND" xref: KEGG COMPOUND:C01612 "KEGG COMPOUND" is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:35682 name: naphthol synonym: "C10H8O" RELATED FORMULA [ChEBI:] synonym: "hydroxynaphthalene" RELATED [ChEBI:] synonym: "naphthalenol" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthol" EXACT [IUPAC:] xref: ChemIDplus:1321-67-1 "CAS Registry Number" is_a: CHEBI:25392 ! naphthols [Term] id: CHEBI:35683 name: aryl sulfide synonym: "aryl sulfide" EXACT [ChEBI:] synonym: "aryl sulfides" RELATED [ChEBI:] is_a: CHEBI:16385 ! organic sulfide [Term] id: CHEBI:35684 name: antiplatyhelmintic drug def: "An agent used to treat cestode, trematode, or other flatworm infestations in man or animals." [] synonym: "antiplatyhelmintic agent" RELATED [ChEBI:] synonym: "antiplatyhelmintic drugs" RELATED [ChEBI:] is_a: CHEBI:35443 ! anthelminthic drug [Term] id: CHEBI:35686 name: (2R)-butan-2-ol def: "A butan-2-ol that has formula C4H10O." [] synonym: "(-)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(2R)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(-)-sec-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTANRVKWQNVYAZ-SCSAIBSYBV" RELATED InChIKey [ChEBI:] xref: Beilstein:1718764 "Beilstein Registry Number" xref: ChemIDplus:14898-79-4 "CAS Registry Number" xref: Gmelin:396584 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14898-79-4 "CAS Registry Number" is_a: CHEBI:35687 ! butan-2-ol relationship: is_enantiomer_of CHEBI:45475 ! (2S)-butan-2-ol [Term] id: CHEBI:35687 name: butan-2-ol alt_id: CHEBI:167838 def: "A secondary alcohol that has formula C4H10O." [] synonym: "1-methyl-1-propanol" RELATED [ChemIDplus:] synonym: "1-methylpropyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "2-butyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydroxybutane" RELATED [ChemIDplus:] synonym: "butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "butanol-2" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CCC(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTANRVKWQNVYAZ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "methylethylcarbinol" RELATED [ChemIDplus:] synonym: "s-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "s-Butylalkohol" RELATED [ChEBI:] synonym: "sec-butanol" RELATED [NIST Chemistry WebBook:] synonym: "sec-butyl alcohol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:773649 "Beilstein Registry Number" xref: ChemIDplus:78-92-2 "CAS Registry Number" xref: Gmelin:1686 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-92-2 "CAS Registry Number" is_a: CHEBI:35681 ! secondary alcohol [Term] id: CHEBI:35688 name: benzimidazolecarboxylic acid synonym: "benzimidazolecarboxylic acid" EXACT [ChEBI:] synonym: "benzimidazolecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:35689 name: tetrazoles is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:35690 name: cyclobutane-1,1-dicarboxylate(2-) alt_id: CHEBI:614785 def: "A cyclobutanedicarboxylate that has formula C6H6O4." [] synonym: "[O-]C(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "cbdca" RELATED [IUPAC:] synonym: "cbdca(2-)" RELATED [ChEBI:] synonym: "cyclobutane-1,1-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2/fC6H6O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CCQPAEQGAVNNIA-GHAJTLNACI" RELATED InChIKey [ChEBI:] xref: Gmelin:405673 "Gmelin Registry Number" is_a: CHEBI:36205 ! cyclobutanedicarboxylate relationship: is_conjugate_base_of CHEBI:35694 ! cyclobutane-1,1-dicarboxylate(1-) [Term] id: CHEBI:35691 name: cyclobutane-1,1-dicarboxylic acid def: "A cyclobutanedicarboxylic acid that has formula C6H8O4." [] synonym: "1,1-cyclobutanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "cyclobutane-1,1-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2cbdca" RELATED [IUPAC:] synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCQPAEQGAVNNIA-AUDIXQRPCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1(CCC1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2046031 "Beilstein Registry Number" xref: ChemIDplus:5445-51-2 "CAS Registry Number" xref: Gmelin:82590 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5445-51-2 "CAS Registry Number" is_a: CHEBI:36186 ! cyclobutanedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:35694 ! cyclobutane-1,1-dicarboxylate(1-) [Term] id: CHEBI:35692 name: dicarboxylic acid alt_id: CHEBI:23692 alt_id: CHEBI:4501 def: "An oxoacid containing two carboxy groups." [] synonym: "C2H2O4R" RELATED FORMULA [ChEBI:] synonym: "Dicarboxylic acid" EXACT [KEGG COMPOUND:] synonym: "dicarboxylic acids" RELATED [ChEBI:] xref: KEGG COMPOUND:C02028 "KEGG COMPOUND" is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:35693 name: dicarboxylic acid anion synonym: "dicarboxylic acid anion" EXACT [ChEBI:] synonym: "dicarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:35694 name: cyclobutane-1,1-dicarboxylate(1-) def: "A dicarboxylic acid monoanion that has formula C6H7O4." [] synonym: "1-carboxycyclobutanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "Hcbdca" RELATED [IUPAC:] synonym: "Hcbdca(-)" RELATED [ChEBI:] synonym: "hydrogen cyclobutane-1,1-dicarboxylate" RELATED [ChEBI:] synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1/fC6H7O4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCQPAEQGAVNNIA-DLTAQAKVCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:486356 "Gmelin Registry Number" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:35690 ! cyclobutane-1,1-dicarboxylate(2-) relationship: is_conjugate_base_of CHEBI:35691 ! cyclobutane-1,1-dicarboxylic acid [Term] id: CHEBI:35695 name: dicarboxylic acid monoanion synonym: "dicarboxylic acid monoanions" RELATED [ChEBI:] is_a: CHEBI:35693 ! dicarboxylic acid anion [Term] id: CHEBI:35696 name: cobalt dichloride def: "Chloride of cobalt in which the metal is in the +2 oxidation state." [] synonym: "[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:] synonym: "Cl2Co" RELATED FORMULA [ChEBI:] synonym: "cobalt chloride" RELATED [ChEBI:] synonym: "cobalt dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt muriate" RELATED [ChemIDplus:] synonym: "cobalt(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobaltous chloride" RELATED [ChemIDplus:] synonym: "cobaltous chloride anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "cobaltous dichloride" RELATED [ChemIDplus:] synonym: "CoCl2" RELATED [IUPAC:] synonym: "dichlorocobalt" RELATED [ChemIDplus:] synonym: "InChI=1/2ClH.Co/h2*1H;/q;;+2/p-2/f2Cl.Co/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GVPFVAHMJGGAJG-ARVHXSLACZ" RELATED InChIKey [ChEBI:] synonym: "Kobalt chlorid" RELATED [ChemIDplus:] synonym: "Kobalt(II)-chlorid" RELATED [ChEBI:] synonym: "Kobaltdichlorid" RELATED [ChEBI:] xref: Beilstein:3902826 "Beilstein Registry Number" xref: ChemIDplus:7646-79-9 "CAS Registry Number" xref: CiteXplore:1108802 "PubMed citation" xref: CiteXplore:11207315 "PubMed citation" xref: CiteXplore:16426290 "PubMed citation" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: Gmelin:9298 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7646-79-9 "CAS Registry Number" is_a: CHEBI:35698 ! cobalt salt is_a: CHEBI:36093 ! inorganic chloride salt relationship: has_part CHEBI:48828 ! cobalt(2+) [Term] id: CHEBI:35697 name: trans-cinnamic acid alt_id: CHEBI:10720 alt_id: CHEBI:137915 alt_id: CHEBI:27073 alt_id: CHEBI:45845 def: "A cinnamic acid that has formula C9H8O2." [] synonym: "(2E)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-phenylacrylic acid" RELATED [PDBeChem:] synonym: "(2E)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-GSDNNJEGDL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "PHENYLETHYLENECARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "trans-3-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-beta-carboxystyrene" RELATED [NIST Chemistry WebBook:] synonym: "trans-Cinnamate" RELATED [KEGG COMPOUND:] synonym: "trans-Cinnamic acid" EXACT [KEGG COMPOUND:] synonym: "trans-Zimtsaeure" RELATED [ChEBI:] xref: ChemIDplus:140-10-3 "CAS Registry Number" xref: ChemIDplus:1905952 "Beilstein Registry Number" xref: Gmelin:3731 "Gmelin Registry Number" xref: KEGG COMPOUND:140-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C00423 "KEGG COMPOUND" xref: NIST Chemistry WebBook:140-10-3 "CAS Registry Number" xref: PDBeChem:TCA "PDBeChem" is_a: CHEBI:27386 ! cinnamic acid relationship: is_conjugate_acid_of CHEBI:15669 ! trans-cinnamate [Term] id: CHEBI:35698 name: cobalt salt synonym: "cobalt salt" EXACT [ChEBI:] synonym: "cobalt salts" RELATED [ChEBI:] is_a: CHEBI:33888 ! cobalt molecular entity [Term] id: CHEBI:35699 name: cis-cinnamic acid def: "A cinnamic acid that has formula C9H8O2." [] synonym: "(2Z)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-3-phenylacrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O2" RELATED FORMULA [ChEBI:] synonym: "cis-beta-carboxystyrene" RELATED [NIST Chemistry WebBook:] synonym: "cis-cinnamic acid" EXACT [NIST Chemistry WebBook:] synonym: "cis-Zimtsaeure" RELATED [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-WUUUHPDCDK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2040579 "Beilstein Registry Number" xref: Gmelin:279588 "Gmelin Registry Number" xref: NIST Chemistry WebBook:102-94-3 "CAS Registry Number" is_a: CHEBI:27386 ! cinnamic acid relationship: is_conjugate_acid_of CHEBI:35700 ! cis-cinnamate [Term] id: CHEBI:35700 name: cis-cinnamate def: "A cinnamate that has formula C9H7O2." [] synonym: "(2Z)-3-phenylacrylate" RELATED [ChEBI:] synonym: "(2Z)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6-/fC9H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBYWAXJHAXSJNI-LIEQESDSDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:23248 ! cinnamate relationship: is_conjugate_base_of CHEBI:35699 ! cis-cinnamic acid [Term] id: CHEBI:35701 name: ester alt_id: CHEBI:23960 alt_id: CHEBI:4859 def: "A compound formally derived from an oxoacid RkE(=O)l(OH)m (l > 0) and an alcohol, phenol, heteroarenol, or enol by linking with formal loss of water from an acidic hydroxy group of the former and a hydroxy group of the latter." [] synonym: "Ester" EXACT [KEGG COMPOUND:] synonym: "esters" RELATED [ChEBI:] xref: KEGG COMPOUND:C00287 "KEGG COMPOUND" is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:35702 name: diethyl ether alt_id: CHEBI:117033 alt_id: CHEBI:23991 alt_id: CHEBI:31565 def: "An ether that has formula C4H10O." [] synonym: "1,1'-oxybisethane" RELATED [ChemIDplus:] synonym: "1,1'-oxydiethane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxapentane" RELATED [ChemIDplus:] synonym: "Aether" RELATED [ChEBI:] synonym: "aether" RELATED [NIST Chemistry WebBook:] synonym: "aether pro narcosi" RELATED [ChEBI:] synonym: "Anesthetic ether" RELATED [KEGG COMPOUND:] synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCC" RELATED SMILES [ChEBI:] synonym: "Diethyl ether" EXACT [KEGG COMPOUND:] synonym: "diethyl oxide" RELATED [ChemIDplus:] synonym: "Diethylaether" RELATED [ChEBI:] synonym: "Ether" RELATED [KEGG COMPOUND:] synonym: "ethoxyethane" RELATED [ChemIDplus:] synonym: "ethyl ether" RELATED [ChemIDplus:] synonym: "ethyl oxide" RELATED [ChemIDplus:] synonym: "InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RTZKZFJDLAIYFH-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Pronarcol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1696894 "Beilstein Registry Number" xref: ChemIDplus:60-29-7 "CAS Registry Number" xref: Gmelin:25444 "Gmelin Registry Number" xref: KEGG COMPOUND:60-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C13240 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-29-7 "CAS Registry Number" is_a: CHEBI:25698 ! ether relationship: has_role CHEBI:38870 ! inhalation anaesthetic relationship: has_role CHEBI:48355 ! non-polar solvent [Term] id: CHEBI:35703 name: xenobiotic alt_id: CHEBI:10074 alt_id: CHEBI:27333 def: "A xenobiotic (Greek, xenos " [] synonym: "Xenobiotic" EXACT [KEGG COMPOUND:] synonym: "xenobiotic" EXACT IUPAC_NAME [IUPAC:] synonym: "xenobiotic compounds" RELATED [ChEBI:] synonym: "xenobiotics" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06708 "KEGG COMPOUND" is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:35704 name: N(2)-acetyl-L-lysine alt_id: CHEBI:21813 alt_id: CHEBI:31888 def: "An acetyl-L-lysine that has formula C8H16N2O3." [] synonym: "(2S)-2-(acetylamino)-6-aminohexanoic acid" RELATED [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VEYYWZRYIYDQJM-NMAXEMPDDF" RELATED InChIKey [ChEBI:] synonym: "N(2)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-acetyl-L-lysine" RELATED [JCBN:] synonym: "N2-Acetyl-L-lysine" RELATED [KEGG COMPOUND:] xref: Beilstein:1726281 "Beilstein Registry Number" xref: Gmelin:747423 "Gmelin Registry Number" xref: KEGG COMPOUND:C12989 "KEGG COMPOUND" is_a: CHEBI:22193 ! acetyl-L-lysine [Term] id: CHEBI:35705 name: immunosuppressive agent def: "An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response." [] synonym: "immunosuppressant" RELATED [ChEBI:] synonym: "immunosuppressive agents" RELATED [ChEBI:] synonym: "inmunosupresor" RELATED [ChEBI:] is_a: CHEBI:50846 ! immunomodulator [Term] id: CHEBI:35707 name: trichothecane def: "A terpenoid fundamental parent that has formula C15H26O." [] synonym: "(2R,7R,9S,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.0(2,7)]dodecane" RELATED [IUPAC:] synonym: "[H][C@@]12CC[C@@](C)([C@@H]1C)[C@@]1(C)CCC(C)C[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H26O/c1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h10-13H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IZGCNPIQWCRGSF-PSHIPCJZBG" RELATED InChIKey [ChEBI:] synonym: "trichothecane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35708 name: rosane def: "A diterpene that has formula C20H36." [] synonym: "[H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2" RELATED SMILES [ChEBI:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZEZFPXHDTYEBI-UNNPPQAFBS" RELATED InChIKey [ChEBI:] synonym: "rosane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35709 name: thujane def: "A monoterpene that has formula C10H18." [] synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CCC(C)C1C2" RELATED SMILES [ChEBI:] synonym: "dihydrosabinene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GCTNBVHDRFKLLK-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "thujane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2496757 "Beilstein Registry Number" xref: ChemIDplus:471-12-5 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120029 "LIPID MAPS instance" xref: NIST Chemistry WebBook:471-12-5 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35710 name: pinane def: "A monoterpene that has formula C10H18." [] synonym: "2,6,6-trimethylbicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC1CCC2CC1C2(C)C" RELATED SMILES [ChEBI:] synonym: "dihydropinene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XOKSLPVRUOBDEW-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "pinane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1847301 "Beilstein Registry Number" xref: ChemIDplus:473-55-2 "CAS Registry Number" xref: NIST Chemistry WebBook:473-55-2 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35711 name: ursane def: "A triterpene that has formula C30H52." [] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOTXFYSZXCPMPG-BMYLZFHVBR" RELATED InChIKey [ChEBI:] synonym: "ursane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3207208 "Beilstein Registry Number" is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35712 name: ambrosane def: "A sesquiterpene that has formula C15H28." [] synonym: "(3aS,5R,8S,8aS)-3a,8-dimethyl-5-(propan-2-yl)decahydroazulene" RELATED [IUPAC:] synonym: "(3aS,5R,8S,8aS)-5-isopropyl-3a,8-dimethyldecahydroazulene" RELATED [IUPAC:] synonym: "[H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "ambrosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUKMYOLTOOBHQF-XGUBFFRZBC" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35713 name: polycyclic alkane def: "A polycyclic saturated hydrocarbon." [] synonym: "polycyclic alkanes" RELATED [ChEBI:] synonym: "polycycloalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "von Baeyer hydrocarbons" RELATED [IUPAC:] is_a: CHEBI:33666 ! polycyclic hydrocarbon [Term] id: CHEBI:35714 name: polycyclic olefin def: "A polycyclic hydrocarbon having any number of double bonds." [] synonym: "polycyclic olefins" RELATED [ChEBI:] is_a: CHEBI:33642 ! cyclic olefin is_a: CHEBI:33666 ! polycyclic hydrocarbon [Term] id: CHEBI:35715 name: nitro compound def: "A compound having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied)." [] synonym: "nitro compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_part CHEBI:29785 ! nitro group [Term] id: CHEBI:35716 name: C-nitro compound def: "A compound having the nitro group (-NO2) attached to carbon atom." [] synonym: "C-nitro compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35715 ! nitro compound [Term] id: CHEBI:35717 name: sedative drug def: "A drug used to induce drowsiness or sleep or to reduce psychological excitement or anxiety." [] synonym: "hypnotics" RELATED [ChEBI:] synonym: "hypnotics and sedatives" RELATED [ChEBI:] synonym: "sedatives" RELATED [ChEBI:] synonym: "sedatives and hypnotics" RELATED [ChEBI:] is_a: CHEBI:35488 ! central nervous system depressant [Term] id: CHEBI:35718 name: antifungal drug def: "A substance that destroys fungi by suppressing their ability to grow or reproduce. Antifungal drugs differ from industrial fungicides in that they defend against fungi present in human or animal tissues." [] synonym: "antifungal agent" RELATED [ChEBI:] synonym: "antifungal drugs" RELATED [ChEBI:] is_a: CHEBI:36043 ! antimicrobial drug [Term] id: CHEBI:35719 name: sulfamic acids def: "H2NS(=O)2OH (sulfamic acid) and its N-hydrocarbyl derivatives." [] synonym: "sulfamic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33552 ! sulfonic acid derivative [Term] id: CHEBI:35720 name: enrofloxacin alt_id: CHEBI:115521 def: "A quinolinemonocarboxylic acid that has formula C19H22FN3O3." [] synonym: "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Baytril" RELATED [ChemIDplus:] synonym: "C19H22FN3O3" RELATED FORMULA [ChemIDplus:] synonym: "CCN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:] synonym: "Enrofloxacin" EXACT [ChemIDplus:] synonym: "InChI=1/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=SPFYMRJSYKOXGV-LNNLXFCOCH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:93106-60-6 "CAS Registry Number" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:35721 name: heparan sulfates is_a: CHEBI:24500 ! heparan is_a: CHEBI:35722 ! glycosaminoglycan sulfate [Term] id: CHEBI:35722 name: glycosaminoglycan sulfate synonym: "glycosaminoglycan sulfates" RELATED [ChEBI:] synonym: "sulfated glycosaminoglycans" RELATED [ChEBI:] is_a: CHEBI:18085 ! glycosaminoglycan is_a: CHEBI:35724 ! carbohydrate sulfate [Term] id: CHEBI:35724 name: carbohydrate sulfate synonym: "carbohydrate sulfates" RELATED [ChEBI:] synonym: "carbohydrate sulphates" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester [Term] id: CHEBI:357241 name: glycinexylidide def: "Amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function." [] synonym: "2-Amino-2',6'-acetoxylidide" RELATED [ChemIDplus:] synonym: "2-amino-2',6'-dimethylacetoanilide" RELATED [ChEBI:] synonym: "2-Amino-N-(2,6-dimethyl-phenyl)-acetamide" RELATED [ChEMBL:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(C)c1NC(=O)CN" RELATED SMILES [ChEBI:] synonym: "Glycylxylidide" RELATED [ChemIDplus:] synonym: "GX" RELATED [ChemIDplus:] synonym: "InChI=1/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXYVBZOSGGJWCW-XWKXFZRBCG" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-2-aminoacetamide" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)glycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,6-dimethylphenyl)glycinamide" RELATED [ChEBI:] xref: Beilstein:2416240 "Beilstein Registry Number" xref: ChemIDplus:18865-38-8 "CAS Registry Number" xref: CiteXplore:17296334 "PubMed citation" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:C16569 "KEGG COMPOUND" is_a: CHEBI:22475 ! amino acid amide relationship: has_role CHEBI:49103 ! drug metabolite [Term] id: CHEBI:35726 name: aza-steroid def: "An aza-steroid is a steroid where in the carbon skeleton a carbon atom is replaced by nitrogen." [] synonym: "aza-steroid" EXACT [ChEBI:] synonym: "aza-steroids" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:35727 name: triazoles synonym: "triazole compounds" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:35728 name: lanthanoid coordination entity synonym: "lanthanoid coordination compounds" RELATED [ChEBI:] synonym: "lanthanoid coordination entities" RELATED [ChEBI:] synonym: "lanthanoid coordination entity" EXACT [ChEBI:] is_a: CHEBI:33775 ! lanthanoid molecular entity [Term] id: CHEBI:35729 name: gadolinium molecular entity synonym: "gadolinium compounds" RELATED [ChEBI:] synonym: "gadolinium molecular entities" RELATED [ChEBI:] synonym: "gadolinium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33375 ! gadolinium atom [Term] id: CHEBI:35730 name: gadolinium coordination entity synonym: "gadolinium coordination compounds" RELATED [ChEBI:] synonym: "gadolinium coordination entities" RELATED [ChEBI:] synonym: "gadolinium coordination entity" EXACT [ChEBI:] is_a: CHEBI:35728 ! lanthanoid coordination entity is_a: CHEBI:35729 ! gadolinium molecular entity [Term] id: CHEBI:35731 name: osmium coordination entity synonym: "osmium coordination compounds" RELATED [ChEBI:] synonym: "osmium coordination entities" RELATED [ChEBI:] synonym: "osmium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:35732 ! osmium molecular entity [Term] id: CHEBI:35732 name: osmium molecular entity synonym: "osmium compounds" RELATED [ChEBI:] synonym: "osmium molecular entities" RELATED [ChEBI:] synonym: "osmium molecular entitiy" RELATED [ChEBI:] is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:30687 ! osmium atom [Term] id: CHEBI:35733 name: ruthenium coordination entity synonym: "ruthenium coordination compound" RELATED [ChEBI:] synonym: "ruthenium coordination compounds" RELATED [ChEBI:] synonym: "ruthenium coordination entities" RELATED [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:35734 ! ruthenium molecular entity [Term] id: CHEBI:35734 name: ruthenium molecular entity synonym: "ruthenium compounds" RELATED [ChEBI:] synonym: "ruthenium molecular entities" RELATED [ChEBI:] is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:30682 ! ruthenium atom [Term] id: CHEBI:35735 name: dicarboxylic acid monoamide alt_id: CHEBI:13210 alt_id: CHEBI:23691 alt_id: CHEBI:6976 synonym: "dicarboxylic acid monoamide" EXACT [UniProt:] synonym: "dicarboxylic acid monoamides" RELATED [ChEBI:] is_a: CHEBI:23690 ! dicarboxylic acid amide [Term] id: CHEBI:35736 name: dithiocarboxylic acid def: "Compounds in which both oxygens of a carboxy group have been replaced by divalent sulfur; RC(=S)SH." [] synonym: "dithiocarboxylic acid" EXACT [ChEBI:] synonym: "dithiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "dithiocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33307 ! thiocarboxylic acid [Term] id: CHEBI:35737 name: monothiocarboxylic acid def: "Compounds in which one oxygen of a carboxy group has been replaced by divalent sulfur; RC(=O)SH or RC(=S)OH." [] synonym: "monothiocarboxylic acid" EXACT [ChEBI:] synonym: "monothiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "monothiocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33307 ! thiocarboxylic acid [Term] id: CHEBI:35738 name: mycosporine-like amino acid def: "Water-soluble UV-absorbing secondary metabolites characterized by a cyclohexenone or cycloheximine chromophore conjugated with the nitrogen substituents of amino acids or their imino alcohols. They typically have absorption maxima ranging from 309 to 360 nm and an average molecular weight of around 300. They occur in taxonomically diverse organisms." [] synonym: "MAA" RELATED [ChEBI:] synonym: "mycosporine-like amino acid" EXACT [ChEBI:] synonym: "mycosporine-like amino acids" RELATED [ChEBI:] is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:35739 name: pentetic acid alt_id: CHEBI:146073 def: "A pentacarboxylic acid that has formula C14H23N3O10." [] synonym: "1,1,4,7,7-diethylenetriaminepentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]" RELATED [IUPAC:] synonym: "C14H23N3O10" RELATED FORMULA [ChEBI:] synonym: "Complexon V" RELATED [ChemIDplus:] synonym: "diethylenetriamine-N,N,N',N'',N''-pentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "diethylenetriaminepentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "diethylenetriaminepentacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "DTPA" RELATED [NIST Chemistry WebBook:] synonym: "H5dtpa" RELATED [IUPAC:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/f/h18,20,22,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-CHRVJHJLCV" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetic acid" RELATED [IUPAC:] synonym: "N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "pentacarboxymethyldiethylenetriamine" RELATED [NIST Chemistry WebBook:] synonym: "pentetic acid" EXACT [ChemIDplus:] synonym: "Titriplex V" RELATED [ChemIDplus:] xref: ChemIDplus:1810219 "Beilstein Registry Number" xref: ChemIDplus:67-43-6 "CAS Registry Number" xref: Gmelin:41509 "Gmelin Registry Number" xref: NIST Chemistry WebBook:67-43-6 "CAS Registry Number" is_a: CHEBI:35743 ! pentacarboxylic acid relationship: is_conjugate_acid_of CHEBI:35764 ! pentetate(1-) [Term] id: CHEBI:35740 name: liposaccharide synonym: "liposaccharides" RELATED [ChEBI:] is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:35741 name: glycerolipid synonym: "glycerolipids" RELATED [ChEBI:] is_a: CHEBI:18059 ! lipid relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:35742 name: tetracarboxylic acid def: "An oxoacid containing four carboxy groups." [] synonym: "C4H4O8R" RELATED FORMULA [ChEBI:] synonym: "tetracarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:35743 name: pentacarboxylic acid def: "An oxoacid containing five carboxy groups." [] synonym: "pentacarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:35744 name: carbocyclic fatty acid def: "Any fatty acid containing a ring composed of carbon atoms." [] synonym: "carbocyclic fatty acids" RELATED [ChEBI:] is_a: CHEBI:59238 ! cyclic fatty acid [Term] id: CHEBI:35745 name: pentetate(5-) def: "A pentacarboxylic acid anion that has formula C14H18N3O10." [] synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H18N3O10" RELATED FORMULA [ChEBI:] synonym: "diethylenetriaminepentaacetate" RELATED [IUPAC:] synonym: "dtpa" RELATED [IUPAC:] synonym: "dtpa(5-)" RELATED [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-5/fC14H18N3O10/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-HLGUIUEJCH" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycine ion(5-)" RELATED [ChemIDplus:] xref: Beilstein:3759285 "Beilstein Registry Number" xref: ChemIDplus:14047-41-7 "CAS Registry Number" xref: Gmelin:271646 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14047-41-7 "CAS Registry Number" is_a: CHEBI:35755 ! pentacarboxylic acid anion relationship: is_conjugate_base_of CHEBI:35760 ! pentetate(4-) [Term] id: CHEBI:35746 name: fatty aldehyde is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:35748 name: fatty acid ester alt_id: CHEBI:27315 alt_id: CHEBI:35747 synonym: "fatty acid esters" RELATED [ChEBI:] is_a: CHEBI:18059 ! lipid is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:35366 ! fatty acid [Term] id: CHEBI:35751 name: fatty ether is_a: CHEBI:25698 ! ether [Term] id: CHEBI:35752 name: pentetate(3-) def: "A pentacarboxylic acid anion that has formula C14H20N3O10." [] synonym: "(bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N3O10" RELATED FORMULA [ChEBI:] synonym: "dihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "H2dtpa" RELATED [IUPAC:] synonym: "H2dtpa(3-)" RELATED [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3/fC14H20N3O10/h20,24H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-FPUYGRTDCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6546711 "Beilstein Registry Number" xref: Gmelin:385714 "Gmelin Registry Number" is_a: CHEBI:35755 ! pentacarboxylic acid anion relationship: is_conjugate_acid_of CHEBI:35760 ! pentetate(4-) relationship: is_conjugate_base_of CHEBI:35762 ! pentetate(2-) [Term] id: CHEBI:35753 name: tricarboxylic acid anion def: "Any anion of a tricarboxylic acid formed by deprotonation of at least one carboxy group." [] synonym: "tricarboxylic acid anion" EXACT [ChEBI:] synonym: "tricarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:35754 name: tetracarboxylic acid anion def: "Any anion of a tetracarboxylic acid formed by deprotonation of one or more carboxy groups." [] synonym: "tetracarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:35755 name: pentacarboxylic acid anion def: "Any anion formed by deprotonation of at least one of the five carboxy groups of a pentacarboxylic acid." [] synonym: "pentacarboxylic acid anion" EXACT [ChEBI:] synonym: "pentacarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:35757 name: monocarboxylic acid anion alt_id: CHEBI:13657 alt_id: CHEBI:25382 alt_id: CHEBI:3407 def: "The conjugate base formed when the carboxy group of a monocarboxylic acid is deprotonated." [] synonym: "Carboxylate" RELATED [KEGG COMPOUND:] synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "Monocarboxylate" RELATED [KEGG COMPOUND:] synonym: "monocarboxylate" RELATED [UniProt:] synonym: "monocarboxylates" RELATED [ChEBI:] synonym: "monocarboxylic acid anions" RELATED [ChEBI:] xref: KEGG COMPOUND:C00060 "KEGG COMPOUND" is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:35759 name: 1-monoglyceride synonym: "1-Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "1-Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1-monoacylglycerols" RELATED [ChEBI:] synonym: "1-monoglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "1-monoglycerides" RELATED [ChEBI:] synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01885 "KEGG COMPOUND" is_a: CHEBI:17408 ! monoglyceride [Term] id: CHEBI:35760 name: pentetate(4-) def: "A pentacarboxylic acid anion that has formula C14H19N3O10." [] synonym: "2,2',2'',2'''-{[(carboxymethyl)imino]bis(ethane-2,1-diylnitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19N3O10" RELATED FORMULA [ChEBI:] synonym: "Hdtpa" RELATED [IUPAC:] synonym: "Hdtpa(4-)" RELATED [ChEBI:] synonym: "hydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4/fC14H19N3O10/h18H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-FZLFDDJKCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:625543 "Gmelin Registry Number" is_a: CHEBI:35755 ! pentacarboxylic acid anion relationship: is_conjugate_acid_of CHEBI:35745 ! pentetate(5-) relationship: is_conjugate_base_of CHEBI:35752 ! pentetate(3-) [Term] id: CHEBI:35762 name: pentetate(2-) def: "A pentacarboxylic acid anion that has formula C14H21N3O10." [] synonym: "2,2'-([(carboxymethyl)imino]bis{ethane-2,1-diyl[(carboxymethyl)azanediyl]})diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21N3O10" RELATED FORMULA [ChEBI:] synonym: "H3dtpa" RELATED [IUPAC:] synonym: "H3dtpa(2-)" RELATED [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2/fC14H21N3O10/h18,20,24H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-OKJTWJBDCV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "trihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] xref: Gmelin:625544 "Gmelin Registry Number" is_a: CHEBI:35755 ! pentacarboxylic acid anion relationship: is_conjugate_acid_of CHEBI:35752 ! pentetate(3-) relationship: is_conjugate_base_of CHEBI:35764 ! pentetate(1-) [Term] id: CHEBI:35764 name: pentetate(1-) def: "A pentacarboxylic acid anion that has formula C14H22N3O10." [] synonym: "(bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H22N3O10" RELATED FORMULA [ChEBI:] synonym: "H4dtpa" RELATED [IUPAC:] synonym: "H4dtpa(-)" RELATED [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-1/fC14H22N3O10/h20,22,24,26H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPCDCPDFJACHGM-JHFJZZKVCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "tetrahydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] is_a: CHEBI:35755 ! pentacarboxylic acid anion relationship: is_conjugate_acid_of CHEBI:35762 ! pentetate(2-) relationship: is_conjugate_base_of CHEBI:35739 ! pentetic acid [Term] id: CHEBI:35766 name: glycerophosphoserine synonym: "glycerophosphoserines" RELATED [ChEBI:] is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:35769 name: pentaoxoiodate(3-) synonym: "(dioxido-lambda(7)-iodanetriyl)trioxidanide" RELATED [ChEBI:] synonym: "[IO5](3-)" RELATED [ChEBI:] synonym: "IO5" RELATED FORMULA [ChEBI:] synonym: "IO5(3-)" RELATED [IUPAC:] synonym: "pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxoiodate(3-)" EXACT [IUPAC:] is_a: CHEBI:33445 ! iodine oxoanion [Term] id: CHEBI:35771 name: glycerophosphoinositol phosphate is_a: CHEBI:36315 ! glycerophosphoinositol [Term] id: CHEBI:35773 name: (TBPY-5)-pentaoxoiodate(3-) def: "A pentaoxoiodate(3-) that has formula IO5." [] synonym: "(TBPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(TBPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3/fIO5/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SWXNPWCXBRAIOF-QSRKFCTPCQ" RELATED InChIKey [ChEBI:] synonym: "IO5" RELATED FORMULA [ChEBI:] xref: Gmelin:324253 "Gmelin Registry Number" is_a: CHEBI:35769 ! pentaoxoiodate(3-) [Term] id: CHEBI:35774 name: CDP-glycerols is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:35775 name: orthoperiodate ion synonym: "orthoperiodate" RELATED [ChEBI:] synonym: "orthoperiodate anions" RELATED [ChEBI:] synonym: "orthoperiodate ions" RELATED [ChEBI:] is_a: CHEBI:33445 ! iodine oxoanion [Term] id: CHEBI:35776 name: arsenic oxoanion synonym: "arsenic oxoanion" EXACT [ChEBI:] synonym: "arsenic oxoanions" RELATED [ChEBI:] synonym: "oxoanions of arsenic" RELATED [ChEBI:] is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:33459 ! pnictogen oxoanion [Term] id: CHEBI:35777 name: boron oxide synonym: "boron oxides" RELATED [ChEBI:] synonym: "oxides of boron" RELATED [ChEBI:] is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:24836 ! inorganic oxide [Term] id: CHEBI:35778 name: gadopentetate def: "A gadolinium coordination entity that has formula C14H20GdN3O10." [] synonym: "[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H20GdN3O10" RELATED FORMULA [ChEBI:] synonym: "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(H2dtpa)" RELATED [IUPAC:] synonym: "InChI=1/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3/fC14H20N3O10.Gd/h20,24H;/q-3;m" RELATED InChI [ChEBI:] synonym: "InChIKey=IZOOGPBRAOKZFK-XYRIXZMLCA" RELATED InChIKey [ChEBI:] xref: Gmelin:1967848 "Gmelin Registry Number" xref: Gmelin:2162158 "Gmelin Registry Number" is_a: CHEBI:35730 ! gadolinium coordination entity relationship: has_role CHEBI:37335 ! MRI contrast agent [Term] id: CHEBI:35779 name: dicarboxylic acid diamide synonym: "dicarboxylic acid diamide" EXACT [ChEBI:] synonym: "dicarboxylic acid diamides" RELATED [ChEBI:] is_a: CHEBI:23690 ! dicarboxylic acid amide [Term] id: CHEBI:35780 name: phosphate ion synonym: "phosphate" RELATED [ChEBI:] synonym: "phosphate ions" RELATED [ChEBI:] synonym: "Pi" RELATED [ChEBI:] is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:35782 name: diphosphate ion alt_id: CHEBI:14177 alt_id: CHEBI:35781 synonym: "diphosphate ions" RELATED [ChEBI:] synonym: "PPi" RELATED [ChEBI:] is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:35783 name: bornane def: "A monoterpene that has formula C10H18." [] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "bornane" EXACT IUPAC_NAME [IUPAC:] synonym: "bornylane" RELATED [NIST Chemistry WebBook:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "camphane" RELATED [ChemIDplus:] synonym: "CC1(C)C2CCC1(C)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BEWYHVAWEKZDPP-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1900804 "Beilstein Registry Number" xref: ChemIDplus:464-15-3 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120000 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102120026 "LIPID MAPS instance" xref: NIST Chemistry WebBook:464-15-3 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35784 name: aristolane def: "A sesquiterpene that has formula C15H26." [] synonym: "[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "aristolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKGHZTWCWRGKCY-NTASLKFIBO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:35785 name: sphingoid def: "Sphinganine, its homologs and stereoisomers, and the hydroxy and unsaturated derivatives of these compounds." [] synonym: "Spd" RELATED [CBN:] synonym: "sphingoid" EXACT [CBN:] synonym: "sphingoid base" RELATED [CBN:] synonym: "sphingoid bases" RELATED [LIPID MAPS:] synonym: "sphingoids" RELATED [ChEBI:] xref: LIPID MAPS:LMSP01 "LIPID MAPS class" is_a: CHEBI:26739 ! sphingolipid [Term] id: CHEBI:35786 name: phosphosphingolipid synonym: "phosphosphingolipids" RELATED [ChEBI:] is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:26739 ! sphingolipid [Term] id: CHEBI:35788 name: seco-steroid synonym: "seco-steroids" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:35789 name: oxo steroid alt_id: CHEBI:24979 alt_id: CHEBI:25804 synonym: "keto steroids" RELATED [ChEBI:] synonym: "ketosteroids" RELATED [ChEBI:] synonym: "oxo steroids" RELATED [ChEBI:] synonym: "oxosteroids" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:35790 name: oxazole def: "A compound based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom." [] synonym: "oxazole" EXACT [ChEBI:] synonym: "oxazoles" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:35794 name: tetrapyrrole fundamental parent synonym: "tetrapyrrole fundamental parents" RELATED [ChEBI:] is_a: CHEBI:26932 ! tetrapyrrole is_a: CHEBI:35507 ! natural product fundamental parent [Term] id: CHEBI:35795 name: polyprenylbenzoquinone is_a: CHEBI:26255 ! polyprenylquinone [Term] id: CHEBI:35796 name: 2-prenyl-1,4-benzoquinone alt_id: CHEBI:26252 alt_id: CHEBI:545465 alt_id: CHEBI:8398 def: "A benzoquinone that has formula C11H12O2." [] synonym: "2-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJERCKGJJBCWEC-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Prenylbenzoquinone" RELATED [KEGG COMPOUND:] xref: Beilstein:1863833 "Beilstein Registry Number" xref: Beilstein:472129 "Beilstein Registry Number" xref: KEGG COMPOUND:5594-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C10389 "KEGG COMPOUND" is_a: CHEBI:22729 ! benzoquinones relationship: has_functional_parent CHEBI:16509 ! 1,4-benzoquinone [Term] id: CHEBI:35797 name: 21H-bilin def: "A bilin that has formula C19H14N4." [] synonym: "21H-Bilin" EXACT [ChEBI:] synonym: "21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=CC2=NC(C=C2)=CC2=NC(C=C2)=Cc2ccc[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMSRNSXLYBWBIT-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35799 ! bilin [Term] id: CHEBI:35798 name: 22H-bilin def: "A bilin that has formula C19H14N4." [] synonym: "22H-Bilin" EXACT [ChEBI:] synonym: "22H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=CC2=NC(C=C2)=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=PPRBOEHFGAHFGC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:35799 ! bilin [Term] id: CHEBI:35799 name: bilin synonym: "bilatriene" RELATED [ChEBI:] synonym: "Bilin" EXACT [ChEBI:] synonym: "bilin" EXACT [JCBN:] synonym: "biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22869 ! bilins is_a: CHEBI:35794 ! tetrapyrrole fundamental parent [Term] id: CHEBI:35800 name: nitroso compound def: "Compounds having the nitroso group, -NO, attached to carbon, or to another element, most commonly nitrogen or oxygen." [] synonym: "nitroso compounds" RELATED [ChEBI:] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_part CHEBI:35801 ! nitroso group [Term] id: CHEBI:35801 name: nitroso group synonym: "-N=O" RELATED [IUPAC:] synonym: "nitroso" EXACT IUPAC_NAME [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "O=N-" RELATED [IUPAC:] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group [Term] id: CHEBI:35802 name: 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate def: "A citrate(1-) that has formula C6H7O7." [] synonym: "3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1/fC6H7O7/h7,9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-YDAGVABJCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4748248 "Beilstein Registry Number" xref: Gmelin:330277 "Gmelin Registry Number" is_a: CHEBI:35804 ! citrate(1-) relationship: is_conjugate_acid_of CHEBI:35809 ! 2-(carboxymethyl)-2-hydroxysuccinate relationship: is_tautomer_of CHEBI:35806 ! 3,4-dicarboxy-3-hydroxybutanoate [Term] id: CHEBI:35803 name: nitrosamine def: "N-Nitroso amines, compounds of the structure R2NNO. Compounds RNHNO are not ordinarily isolable, but they, too, are nitrosamines. The name is a contraction of N-nitrosoamine and, as such, does not require the N locant." [] synonym: "N-Nitroso amines" RELATED [IUPAC:] synonym: "nitrosamines" RELATED [ChEBI:] is_a: CHEBI:35800 ! nitroso compound [Term] id: CHEBI:35804 name: citrate(1-) synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "dihydrogen citrate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2cit" RELATED [IUPAC:] synonym: "H2cit(-)" RELATED [ChEBI:] is_a: CHEBI:36299 ! tricarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:35808 ! citrate(2-) relationship: is_conjugate_base_of CHEBI:30769 ! citric acid [Term] id: CHEBI:35806 name: 3,4-dicarboxy-3-hydroxybutanoate def: "A citrate(1-) that has formula C6H7O7." [] synonym: "3,4-dicarboxy-3-hydroxybutanoate" EXACT [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1/fC6H7O7/h7,11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-SHLPAWIGCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(O)(CC([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:330279 "Gmelin Registry Number" is_a: CHEBI:35804 ! citrate(1-) relationship: is_conjugate_acid_of CHEBI:35809 ! 2-(carboxymethyl)-2-hydroxysuccinate relationship: is_conjugate_acid_of CHEBI:35810 ! 3-carboxy-3-hydroxypentanedioate relationship: is_tautomer_of CHEBI:35802 ! 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate [Term] id: CHEBI:35807 name: N-nitrosodimethylamine alt_id: CHEBI:21778 alt_id: CHEBI:290955 alt_id: CHEBI:34874 def: "A nitrosamine that has formula C2H6N2O." [] synonym: "1,1-Dimethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)N=O" RELATED SMILES [ChEBI:] synonym: "Dimethylnitrosamine" RELATED [KEGG COMPOUND:] synonym: "Dimethylnitrosoamine" RELATED [ChemIDplus:] synonym: "DMN" RELATED [ChemIDplus:] synonym: "InChI=1/C2H6N2O/c1-4(2)3-5/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UMFJAHHVKNCGLG-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethylnitrosamine" RELATED [ChemIDplus:] synonym: "N-methyl-N-nitrosomethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Nitrosodimethylamine" EXACT [ChemIDplus:] synonym: "N-Nitrosodimethylamine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:62-75-9 "CAS Registry Number" xref: KEGG COMPOUND:62-75-9 "CAS Registry Number" xref: KEGG COMPOUND:C14704 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-75-9 "CAS Registry Number" is_a: CHEBI:35803 ! nitrosamine relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:35808 name: citrate(2-) synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "Hcit" RELATED [IUPAC:] synonym: "Hcit(2-)" RELATED [ChEBI:] synonym: "hydrogen citrate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36300 ! tricarboxylic acid dianion relationship: is_conjugate_acid_of CHEBI:16947 ! citrate(3-) relationship: is_conjugate_base_of CHEBI:35804 ! citrate(1-) [Term] id: CHEBI:35809 name: 2-(carboxymethyl)-2-hydroxysuccinate def: "A citrate(2-) that has formula C6H6O7." [] synonym: "2-(carboxymethyl)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/fC6H6O7/h7H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-WEPMLJKHCY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3673370 "Beilstein Registry Number" xref: Gmelin:1342048 "Gmelin Registry Number" is_a: CHEBI:35808 ! citrate(2-) relationship: is_conjugate_base_of CHEBI:35802 ! 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate relationship: is_conjugate_base_of CHEBI:35806 ! 3,4-dicarboxy-3-hydroxybutanoate relationship: is_tautomer_of CHEBI:35810 ! 3-carboxy-3-hydroxypentanedioate [Term] id: CHEBI:35810 name: 3-carboxy-3-hydroxypentanedioate def: "A citrate(2-) that has formula C6H6O7." [] synonym: "3-carboxy-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/fC6H6O7/h11H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRKNYBCHXYNGOX-ZOJNVWQXCD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:330278 "Gmelin Registry Number" is_a: CHEBI:35808 ! citrate(2-) relationship: is_conjugate_base_of CHEBI:35806 ! 3,4-dicarboxy-3-hydroxybutanoate relationship: is_tautomer_of CHEBI:35809 ! 2-(carboxymethyl)-2-hydroxysuccinate [Term] id: CHEBI:35811 name: 6-exo-hydroxycineole def: "A cineole that has formula C10H18O2." [] synonym: "(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVCUGZBVCHODNB-QXFUBDJGBX" RELATED InChIKey [ChEBI:] xref: Beilstein:1422122 "Beilstein Registry Number" is_a: CHEBI:23243 ! cineole [Term] id: CHEBI:35812 name: oxfendazole alt_id: CHEBI:163952 def: "A sulfoxide that has formula C15H13N3O3S." [] synonym: "(5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "5-(phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "5-phenylsulfinyl-2-carbomethoxyaminobenzimidazole" RELATED [ChemIDplus:] synonym: "C15H13N3O3S" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Fenbendazole sulfoxide" RELATED [ChEBI:] synonym: "InChI=1/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/f/h16,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=BEZZFPOZAYTVHN-CUNFQGHECW" RELATED InChIKey [ChEBI:] synonym: "methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "OFDZ" RELATED [ChemIDplus:] xref: Beilstein:761290 "Beilstein Registry Number" xref: ChemIDplus:53716-50-0 "CAS Registry Number" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35813 ! sulfoxide relationship: has_role CHEBI:35444 ! antinematodal drug [Term] id: CHEBI:35813 name: sulfoxide def: "Compounds having the structure R2S=O (R =/= H)." [] synonym: "sulfoxide" EXACT [ChEBI:] synonym: "sulfoxides" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:35816 name: leprostatic drug def: "A substance that suppresses Mycobacterium leprae, ameliorates the clinical manifestations of leprosy, and/or reduces the incidence and severity of leprous reactions." [] synonym: "leprostatic" RELATED [ChEBI:] synonym: "leprostatic agent" RELATED [ChEBI:] synonym: "leprostatic drugs" RELATED [ChEBI:] is_a: CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:35817 name: roxarsone synonym: "(4-hydroxy-3-nitrophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-nitro-1-hydroxybenzene-4-arsonic acid" RELATED [ChemIDplus:] synonym: "3-nitro-4-hydroxybenzenearsonic acid" RELATED [ChemIDplus:] synonym: "3-nitro-4-hydroxyphenylarsonic acid" RELATED [ChemIDplus:] synonym: "C6H6AsNO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMVJITFPVVRMHC-PZWAIHAUCM" RELATED InChIKey [ChEBI:] synonym: "NSC-2101" RELATED [ChemIDplus:] synonym: "Oc1ccc(cc1N(=O)=O)[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Ren-O-Sal" RELATED BRAND_NAME [ChemIDplus:] synonym: "roxarson" RELATED INN [ChemIDplus:] synonym: "roxarsone" RELATED INN [ChemIDplus:] synonym: "roxarsonum" RELATED INN [ChemIDplus:] xref: ChemIDplus:121-19-7 "CAS Registry Number" xref: ChemIDplus:1976533 "Beilstein Registry Number" xref: Gmelin:1221211 "Gmelin Registry Number" xref: Patent:DE224953 "Patent" relationship: has_functional_parent CHEBI:29851 ! phenylarsonic acid relationship: has_role CHEBI:35818 ! coccidiostat [Term] id: CHEBI:35818 name: coccidiostat def: "An agent useful in the treatment or prevention of coccidiosis in man or animals." [] synonym: "anticoccidial agent" RELATED [ChEBI:] synonym: "coccidiostats" RELATED [ChEBI:] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:35819 name: branched-chain fatty acid alt_id: CHEBI:22919 alt_id: CHEBI:3166 def: "Any fatty acid in which the parent hydrocarbon chain has one or more alkyl substituents; a common component in animal and bacterial lipids. The fatty acyl chain is usually saturated and the substituent a methyl group; however, unsaturated BCFAs are found in marine animals, and branches other than methyl are found in microbial lipids." [] synonym: "BCFA" RELATED [ChEBI:] synonym: "BCFAs" RELATED [ChEBI:] synonym: "Branched chain fatty acid" RELATED [KEGG COMPOUND:] synonym: "branched-chain fatty acids" RELATED [ChEBI:] xref: CiteXplore:18318842 "PubMed citation" xref: KEGG COMPOUND:C05996 "KEGG COMPOUND" is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:35820 name: antiprotozoal drug def: "A drug used to treat or prevent protozoal infections." [] synonym: "antiprotozoal agent" RELATED [ChEBI:] synonym: "antiprotozoal drugs" RELATED [ChEBI:] is_a: CHEBI:35442 ! antiparasitic drug [Term] id: CHEBI:35821 name: anticholesteremic drug def: "A substance used to lower plasma cholesterol levels." [] synonym: "anticholesteremic" RELATED [ChEBI:] synonym: "anticholesteremic agent" RELATED [ChEBI:] synonym: "anticholesteremic drugs" RELATED [ChEBI:] synonym: "cholesterol inhibitor" RELATED [ChEBI:] synonym: "hypocholesteremic agent" RELATED [ChEBI:] is_a: CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:35822 name: arsenic hydride synonym: "arsenic hydrides" RELATED [ChEBI:] is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:35881 ! pnictogen hydride [Term] id: CHEBI:35823 name: arsanes def: "The saturated hydrides of tervalent arsenic, having the general formula AsnHn+2." [] synonym: "arsanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:35825 name: mandelic acid alt_id: CHEBI:25149 alt_id: CHEBI:32801 alt_id: CHEBI:558901 def: "A 2-hydroxy monocarboxylic acid that has formula C8H8O3." [] synonym: "alpha-hydroxybenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IWYDHOAUDWTVEP-KZFATGLACD" RELATED InChIKey [ChEBI:] synonym: "Mandelsaeure" RELATED [ChEBI:] synonym: "OC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:510011 "Beilstein Registry Number" xref: ChemIDplus:90-64-2 "CAS Registry Number" xref: Gmelin:218213 "Gmelin Registry Number" xref: NIST Chemistry WebBook:90-64-2 "CAS Registry Number" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:25147 ! mandelate [Term] id: CHEBI:35826 name: elemental arsenic is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:33465 ! elemental pnictogen [Term] id: CHEBI:35827 name: monoatomic arsenic synonym: "As" RELATED FORMULA [ChEBI:] synonym: "atomic arsenic" RELATED [ChEBI:] is_a: CHEBI:35826 ! elemental arsenic [Term] id: CHEBI:35828 name: arsenic(3+) def: "A monoatomic arsenic that has formula As." [] synonym: "[As+3]" RELATED SMILES [ChEBI:] synonym: "arsenic(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "As(3+)" RELATED [IUPAC:] synonym: "InChI=1/As/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=LULLIKNODDLMDQ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Gmelin:40114 "Gmelin Registry Number" is_a: CHEBI:35827 ! monoatomic arsenic [Term] id: CHEBI:35829 name: arsenic(5+) def: "A monoatomic arsenic that has formula As." [] synonym: "[As+5]" RELATED SMILES [ChEBI:] synonym: "arsenic(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "As(5+)" RELATED [ChEBI:] synonym: "InChI=1/As/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=HAYXDMNJJFVXCI-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Gmelin:17728 "Gmelin Registry Number" is_a: CHEBI:35827 ! monoatomic arsenic [Term] id: CHEBI:35830 name: diarsenic def: "A diatomic arsenic that has formula As2." [] synonym: "[As]#[As]" RELATED SMILES [ChEBI:] synonym: "arsenic dimer" RELATED [NIST Chemistry WebBook:] synonym: "As#As" RELATED [ChEBI:] synonym: "As2" RELATED [IUPAC:] synonym: "As2" RELATED FORMULA [ChEBI:] synonym: "diarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/As2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FFCZHQLUEDCQKI-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:23878-46-8 "CAS Registry Number" is_a: CHEBI:35831 ! diatomic arsenic [Term] id: CHEBI:35831 name: diatomic arsenic synonym: "As2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 ! elemental arsenic [Term] id: CHEBI:35832 name: triatomic arsenic synonym: "As3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 ! elemental arsenic [Term] id: CHEBI:35833 name: tetraatomic arsenic synonym: "As4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 ! elemental arsenic [Term] id: CHEBI:35834 name: tetraarsenic def: "A tetraatomic arsenic that has formula As4." [] synonym: "[As]12[As]3[As]1[As]23" RELATED SMILES [ChEBI:] synonym: "[Td-(13)-Delta(4)-closo]tetraarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic tetramer" RELATED [NIST Chemistry WebBook:] synonym: "As4" RELATED [IUPAC:] synonym: "As4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/As4/c1-2-3(1)4(1)2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYVQXFOBKTWZCW-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "tetraarsenic" EXACT [IUPAC:] synonym: "tetrahedro-tetraarsenic" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:141670 "Gmelin Registry Number" xref: Gmelin:1962 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12187-08-5 "CAS Registry Number" is_a: CHEBI:35833 ! tetraatomic arsenic [Term] id: CHEBI:35835 name: tetraarsenic(1+) def: "A tetraatomic arsenic that has formula As4." [] synonym: "[As4](+)" RELATED [ChEBI:] synonym: "[As]12[As]3[As]1[As+]23" RELATED SMILES [ChEBI:] synonym: "[Td-(13)-Delta(4)-closo]tetraarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "As4" RELATED FORMULA [ChEBI:] synonym: "As4(+)" RELATED [ChEBI:] synonym: "InChI=1/As4/c1-2-3(1)4(1)2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHDCJBVYMJTAMR-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "tetrahedro-tetraarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:532707 "Gmelin Registry Number" xref: NIST Chemistry WebBook:73145-35-4 "CAS Registry Number" is_a: CHEBI:35833 ! tetraatomic arsenic [Term] id: CHEBI:35836 name: cyclo-triarsenic def: "A triatomic arsenic that has formula As3." [] synonym: "[As]1[As]=[As]1" RELATED SMILES [ChEBI:] synonym: "As3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/As3/c1-2-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBZYKQJVGNFPHH-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "triangulo-triarsenic" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:323619 "Gmelin Registry Number" is_a: CHEBI:35832 ! triatomic arsenic [Term] id: CHEBI:35837 name: alkali metal coordination entity synonym: "alkali metal coordination compound" RELATED [ChEBI:] synonym: "alkali metal coordination compounds" RELATED [ChEBI:] synonym: "alkali metal coordination entities" RELATED [ChEBI:] is_a: CHEBI:33296 ! alkali metal molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:35838 name: sodium coordination entity synonym: "sodium coordination compound" RELATED [ChEBI:] synonym: "sodium coordination compounds" RELATED [ChEBI:] synonym: "sodium coordination entities" RELATED [ChEBI:] is_a: CHEBI:26712 ! sodium molecular entity is_a: CHEBI:35837 ! alkali metal coordination entity [Term] id: CHEBI:35839 name: arsorane def: "A member of the arsoranes that has formula AsH5." [] synonym: "[H][As]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "arsorane" EXACT [IUPAC:] synonym: "AsH5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/AsH5/h1H5" RELATED InChI [ChEBI:] synonym: "InChIKey=FFBCLZHRHDRKFK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "lambda(5)-arsane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:693277 "Gmelin Registry Number" is_a: CHEBI:35822 ! arsenic hydride is_a: CHEBI:35840 ! arsoranes is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:35840 name: arsoranes def: "lambda(5)-arsane and its hydrocarbyl derivatives. By extension the term also applies to arsonium ylides." [] synonym: "arsoranes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:35841 name: uricosuric drug def: "A gout suppressant that acts directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma." [] synonym: "uricosuric agent" RELATED [ChEBI:] synonym: "uricosuric drugs" RELATED [ChEBI:] is_a: CHEBI:35845 ! gout suppressant is_a: CHEBI:35846 ! renal agent [Term] id: CHEBI:35842 name: antirheumatic drug def: "A drug used to treat rheumatoid arthritis." [] synonym: "anti-rheumatic drugs" RELATED [ChEBI:] synonym: "antirheumatic agent" RELATED [ChEBI:] synonym: "antirheumatic drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35843 name: arsine oxides def: "H3As=O and its hydrocarbyl derivatives." [] synonym: "arsine oxides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:35844 name: arsine oxide def: "A member of the arsine oxides that has formula AsH3O." [] synonym: "[H][As]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "arsane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "arsine oxide" EXACT [IUPAC:] synonym: "AsH3O" RELATED FORMULA [ChEBI:] synonym: "H3As=O" RELATED [IUPAC:] synonym: "InChI=1/AsH3O/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXKRDMQZBMZKKJ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Gmelin:1472251 "Gmelin Registry Number" xref: NIST Chemistry WebBook:31219-53-1 "CAS Registry Number" is_a: CHEBI:35843 ! arsine oxides [Term] id: CHEBI:35845 name: gout suppressant def: "A drug that increases uric acid excretion by the kidney (uricosuric drug), decreases uric acid production (antihyperuricemic), or alleviates the pain and inflammation of acute attacks of gout." [] synonym: "gout suppressants" RELATED [ChEBI:] is_a: CHEBI:35842 ! antirheumatic drug [Term] id: CHEBI:35846 name: renal agent def: "A drug used for its effect on the kidneys' regulation of body fluid composition and volume." [] synonym: "renal agents" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35847 name: tenidap def: "A thiophene that has formula C14H9ClN2O3S." [] synonym: "(3Z)-5-chloro-3-[hydroxy(2-thienyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-5-Chloro-3-(alpha-hydroxy-2-thenylidene)-2-oxo-1-indolinecarboxamide" RELATED [ChemIDplus:] synonym: "C14H9ClN2O3S" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11-/f/h16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXIKEPCNDFVJKC-SUXSQEHDDT" RELATED InChIKey [ChEBI:] synonym: "NC(=O)N1C(=O)\\C(=C(/O)c2cccs2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "Tenidap" EXACT [ChemIDplus:] xref: ChemIDplus:120210-48-2 "CAS Registry Number" is_a: CHEBI:24828 ! indoles is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:35848 name: alloisoleucine residue synonym: "alloisoleucine residue" EXACT [JCBN:] synonym: "alloisoleucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:22359 ! alloisoleucine [Term] id: CHEBI:35849 name: 2-thienyl group synonym: "2-thienyl" RELATED [IUPAC:] synonym: "C4H3S" RELATED FORMULA [ChEBI:] synonym: "thiophen-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene-2-yl" RELATED [ChEBI:] is_a: CHEBI:37991 ! thienyl group [Term] id: CHEBI:35850 name: sulfone def: "Compounds having the structure RS(=O)2R (R =/= H)." [] synonym: "sulfone" EXACT [ChEBI:] synonym: "sulfones" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:35851 name: TRISACETYLACETONATOCHROMIUM(III) is_a: CHEBI:33035 ! tris(acetylacetonato)chromium [Term] id: CHEBI:35852 name: transplatin def: "A diamminedichloroplatinum that has formula Cl2H6N2Pt." [] synonym: "(SP-4-1)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "(SP-4-1)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "Cl2H6N2Pt" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2/f2Cl.2H3N.Pt/h2*1h;;;/q2*-1;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=LXZZYRPGZAFOLE-WMUYXLCICY" RELATED InChIKey [ChEBI:] synonym: "trans-DDP" RELATED [ChemIDplus:] synonym: "trans-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Diamminedichloroplatinum" RELATED [ChemIDplus:] synonym: "trans-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Dichlorodiammine platinum" RELATED [ChemIDplus:] synonym: "trans-Platinum(II) ammonium chloride" RELATED [ChemIDplus:] synonym: "trans-Platinum(II) diamminedichloride" RELATED [ChemIDplus:] synonym: "trans-Platinumdiammine dichloride" RELATED [ChemIDplus:] xref: ChemIDplus:14913-33-8 "CAS Registry Number" xref: Gmelin:2520 "Gmelin Registry Number" is_a: CHEBI:51214 ! diamminedichloroplatinum [Term] id: CHEBI:35854 name: valacyclovir def: "A L-valinyl ester that has formula C13H20N6O4." [] synonym: "2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20N6O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1/f/h18H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HDOVUKNUBWVHOX-ALYQVPJWDE" RELATED InChIKey [ChEBI:] synonym: "L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine" RELATED [ChemIDplus:] synonym: "L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester" RELATED [ChemIDplus:] xref: Beilstein:8160931 "Beilstein Registry Number" xref: ChemIDplus:124832-26-4 "CAS Registry Number" is_a: CHEBI:35855 ! L-valinyl ester relationship: has_functional_parent CHEBI:16235 ! guanine relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:35855 name: L-valinyl ester synonym: "L-valinyl ester" EXACT [ChEBI:] synonym: "L-valinyl esters" RELATED [ChEBI:] is_a: CHEBI:46874 ! alpha-amino acid ester [Term] id: CHEBI:35856 name: lipoxygenase inhibitor def: "A compound or agent that combines with lipoxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of the icosanoid products hydroxyicosatetraenoic acid and various leukotrienes." [] synonym: "lipooxygenase inhibitor" RELATED [ChEBI:] synonym: "lipoxygenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:35857 name: benzothiophene synonym: "benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38767 ! benzothiophenes [Term] id: CHEBI:35858 name: 1-benzothiophene alt_id: CHEBI:242766 def: "A benzothiophene that has formula C8H6S." [] synonym: "1-benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-thiaindene" RELATED [ChemIDplus:] synonym: "benzo[b]thiophene" RELATED [NIST Chemistry WebBook:] synonym: "benzothiofuran" RELATED [ChemIDplus:] synonym: "c1ccc2sccc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6S" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCEHBMOGCRZNNI-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "thianaphthene" RELATED [ChemIDplus:] xref: Beilstein:80580 "Beilstein Registry Number" xref: ChemIDplus:95-15-8 "CAS Registry Number" xref: Gmelin:142782 "Gmelin Registry Number" xref: NIST Chemistry WebBook:95-15-8 "CAS Registry Number" is_a: CHEBI:35857 ! benzothiophene is_a: CHEBI:38836 ! 1-benzothiophenes [Term] id: CHEBI:35859 name: zomepirac alt_id: CHEBI:123001 def: "A pyrrole that has formula C15H14ClNO3." [] synonym: "5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid" RELATED [ChemIDplus:] synonym: "[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXVNMYWKKDOREA-GPQMBLKYCW" RELATED InChIKey [ChEBI:] synonym: "Zomepirac" EXACT [ChemIDplus:] xref: Beilstein:487946 "Beilstein Registry Number" xref: ChemIDplus:33369-31-2 "CAS Registry Number" is_a: CHEBI:26455 ! pyrroles relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:35860 name: 1-methylphenanthrene def: "A phenanthrene that has formula C15H12." [] synonym: "1-methylphenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DOWJXOHBNXRUOD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1861851 "Beilstein Registry Number" xref: ChemIDplus:832-69-9 "CAS Registry Number" xref: NIST Chemistry WebBook:832-69-9 "CAS Registry Number" is_a: CHEBI:25961 ! phenanthrenes relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:35861 name: dibenzo[a,l]pyrene def: "An ortho- and peri-fused polycyclic arene that has formula C24H14." [] synonym: "1,2,3,4-Dibenzpyrene" RELATED [ChemIDplus:] synonym: "1,2,9,10-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "1,2:3,4-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "1,2:9,10-Dibenzopyrene" RELATED [NIST Chemistry WebBook:] synonym: "2,3:4,5-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "4,5,6,7-Dibenzpyrene" RELATED [ChemIDplus:] synonym: "c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34" RELATED SMILES [ChEBI:] synonym: "C24H14" RELATED FORMULA [ChEBI:] synonym: "Db(a,l)p" RELATED [ChemIDplus:] synonym: "DBP" RELATED [ChEBI:] synonym: "Dibenzo(d,e,f,p)chrysene" RELATED [ChemIDplus:] synonym: "Dibenzo[def,p]chrysene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JNTHRSHGARDABO-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "naphtho[1,2,3,4-pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2054068 "Beilstein Registry Number" xref: ChemIDplus:191-30-0 "CAS Registry Number" xref: NIST Chemistry WebBook:191-30-0 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene relationship: has_role CHEBI:25435 ! mutagen [Term] id: CHEBI:35862 name: bacitracin A def: "A cyclodepsipeptide that has formula C66H103N17O16S." [] synonym: "(4R)-4-({(2S)-2-[({2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)amino]-4-methylpentanoyl}amino)-5-{[(1S,2R)-1-({(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl}carbamoyl)-2-methylbutyl]amino}-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bacitracin A2a" RELATED [ChemIDplus:] synonym: "Bacitracin F, 1-(N-((2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl)carbonyl)-l-leucine)-" RELATED [ChemIDplus:] synonym: "C66H103N17O16S" RELATED FORMULA [ChemIDplus:] synonym: "CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36+,37+,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1/f/h70-71,74-83,85,87H,68H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNJKVJAYSVAQLU-LAMFDFCTDT" RELATED InChIKey [ChEBI:] synonym: "N-({2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-{(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl}-L-alloisoleucinamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:22601-59-8 "CAS Registry Number" is_a: CHEBI:35213 ! cyclodepsipeptide [Term] id: CHEBI:35863 name: monosodium aurothiomalate def: "A gold coordination entity that has formula C4H4AuNaO4S." [] synonym: "[Na+].OC(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H4AuNaO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2/fC4H4O4S.Au.Na/h9h,5H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=LTEMOXGFFHXNNS-KTVNFBDWCG" RELATED InChIKey [ChEBI:] synonym: "sodium [2-(sulfanyl-kappaS)butanedioato(2-)]aurate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1211734 "Gmelin Registry Number" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:38700 ! organic sodium salt [Term] id: CHEBI:35864 name: disodium aurothiomalate alt_id: CHEBI:408918 def: "A gold coordination entity that has formula C4H3AuNa2O4S." [] synonym: "[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H3AuNa2O4S" RELATED FORMULA [ChEBI:] synonym: "disodium [2-(sulfanyl-kappaS)butanedioato(3-)]aurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H6O4S.Au.2Na/c5-3(6)1-2(9)4(7)8;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;/q;3*+1/p-3/fC4H3O4S.Au.2Na/h9h;;;/q-3;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=VXIHRIQNJCRFQX-VFXBWFTMCU" RELATED InChIKey [ChEBI:] xref: Gmelin:1268392 "Gmelin Registry Number" xref: Gmelin:1308855 "Gmelin Registry Number" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:38700 ! organic sodium salt [Term] id: CHEBI:35865 name: 5alpha-cholest-7-ene def: "A cholest-7-ene that has formula C27H46." [] synonym: "5alpha-cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APXXTQNUGVCUBV-VPANYUCPBO" RELATED InChIKey [ChEBI:] xref: Beilstein:3209683 "Beilstein Registry Number" is_a: CHEBI:23178 ! cholest-7-ene relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:35866 name: 5beta-cholest-7-ene def: "A cholest-7-ene that has formula C27H46." [] synonym: "5beta-cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APXXTQNUGVCUBV-DMIXWWBTBY" RELATED InChIKey [ChEBI:] xref: Beilstein:5279695 "Beilstein Registry Number" is_a: CHEBI:23178 ! cholest-7-ene relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:35867 name: pentamethyl-lambda(5)-arsane def: "An arsorane that has formula C5H15As." [] synonym: "C5H15As" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H15As/c1-6(2,3,4)5/h1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDSAOAAHSNXHIA-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "pentamethyl-lambda(5)-arsane" EXACT [ChEBI:] xref: Beilstein:2408247 "Beilstein Registry Number" is_a: CHEBI:35840 ! arsoranes relationship: has_parent_hydride CHEBI:35839 ! arsorane [Term] id: CHEBI:35868 name: hydroxy monocarboxylic acid synonym: "hydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:24669 ! hydroxy carboxylic acid is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:35869 name: diarsenic(1+) def: "A diatomic arsenic that has formula As2." [] synonym: "[As2](+)" RELATED [ChEBI:] synonym: "[As]#[As+]" RELATED SMILES [ChEBI:] synonym: "As2" RELATED FORMULA [ChEBI:] synonym: "As2(+)" RELATED [IUPAC:] synonym: "diarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/As2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIVCFMLFAMWTJV-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Gmelin:404506 "Gmelin Registry Number" is_a: CHEBI:35831 ! diatomic arsenic [Term] id: CHEBI:35870 name: diarsenide def: "An arsenic hydride that has formula As2H." [] synonym: "[H][As]=[As-]" RELATED SMILES [ChEBI:] synonym: "As2H" RELATED FORMULA [ChEBI:] synonym: "As2H(-)" RELATED [ChEBI:] synonym: "diarsenide" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs=As(-)" RELATED [IUPAC:] synonym: "InChI=1/As2H/c1-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKLYOGOQRCNZSV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:35871 name: oxo monocarboxylic acid synonym: "oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:25754 ! oxo carboxylic acid [Term] id: CHEBI:35872 name: diarsanetriide def: "An arsenic hydride that has formula As2H." [] synonym: "[AsH-][As--]" RELATED SMILES [ChEBI:] synonym: "As2H" RELATED FORMULA [ChEBI:] synonym: "diarsanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsAs(3-)" RELATED [IUPAC:] synonym: "InChI=1/As2H/c1-2/h1H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QIKGIPSHGTXOOO-UHFFFAOYAL" RELATED InChIKey [ChEBI:] is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:35873 name: carboxylic anhydride def: "Anhydrides derived from carboxylic acids." [] synonym: "carboxylic anhydride" EXACT [ChEBI:] synonym: "carboxylic anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic anhydrides" RELATED [ChEBI:] is_a: CHEBI:36586 ! carbonyl compound is_a: CHEBI:36606 ! acid anhydride [Term] id: CHEBI:358732 name: dibenzo-18-crown-6 alt_id: CHEBI:34685 synonym: "C1COc2ccccc2OCCOCCOc2ccccc2OCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YSSSPARMOAYJTE-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:37408 ! crown ether [Term] id: CHEBI:35874 name: imidazo[1,2-c]pyrimidine def: "An imidazopyrimidine that has formula C6H5N3." [] synonym: "c1cc2nccn2cn1" RELATED SMILES [ChEBI:] synonym: "C6H5N3" RELATED FORMULA [ChEBI:] synonym: "imidazo[1,2-c]pyrimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H5N3/c1-2-7-5-9-4-3-8-6(1)9/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQWQQQGKMHENOC-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:606563 "Beilstein Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:35875 ! imidazopyrimidine is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:35875 name: imidazopyrimidine synonym: "imidazopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:35877 name: 5-formamidopyrimidine def: "A formamidopyrimidine that has formula C5H5N3O." [] synonym: "[H]C(=O)Nc1cncnc1" RELATED SMILES [ChEBI:] synonym: "C5H5N3O" RELATED FORMULA [ChEBI:] synonym: "formamidopyrimidine" RELATED [ChEBI:] synonym: "InChI=1/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NKKLCOFTJVNYAQ-FZOZFQFYCF" RELATED InChIKey [ChEBI:] synonym: "N-pyrimidin-5-ylformamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:907177 "Beilstein Registry Number" is_a: CHEBI:24079 ! formamides is_a: CHEBI:38339 ! formamidopyrimidine relationship: has_functional_parent CHEBI:16397 ! formamide [Term] id: CHEBI:35878 name: phosphanes def: "The saturated hydrides of tervalent phosphorus having the general formula PnHn+2." [] synonym: "phosphanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:35879 name: phosphorus hydride synonym: "phosphorus hydrides" RELATED [ChEBI:] is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:35881 ! pnictogen hydride [Term] id: CHEBI:35880 name: diphosphane def: "A member of the diphosphanes that has formula H4P2." [] synonym: "[H]P([H])P([H])[H]" RELATED SMILES [ChEBI:] synonym: "diphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphine" RELATED [NIST Chemistry WebBook:] synonym: "H4P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4P2/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VURFVHCLMJOLKN-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "P2H4" RELATED [IUPAC:] xref: NIST Chemistry WebBook:13445-50-6 "CAS Registry Number" is_a: CHEBI:51650 ! diphosphanes [Term] id: CHEBI:35881 name: pnictogen hydride synonym: "pnictogen hydride" EXACT [ChEBI:] synonym: "pnictogen hydrides" RELATED [ChEBI:] is_a: CHEBI:33242 ! inorganic hydride is_a: CHEBI:33302 ! pnictogen molecular entity [Term] id: CHEBI:35883 name: phosphine def: "Phosphane (PH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RPH2, R2PH, R3P (R =/= H) are called primary, secondary and tertiary phosphines, respectively. A specific phosphine is preferably named as a substituted phosphane." [] synonym: "fosfinas" RELATED [IUPAC:] synonym: "phosphines" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphines" RELATED [ChEBI:] is_a: CHEBI:26082 ! phosphorus molecular entity [Term] id: CHEBI:35884 name: primary phosphine def: "A compound derived from phosphane by substituting one hydrogen atom by a hydrocarbyl group." [] synonym: "fosfina primaria" RELATED [IUPAC:] synonym: "fosfinas primarias" RELATED [IUPAC:] synonym: "phospnines primaires" RELATED [IUPAC:] synonym: "primary phosphines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35883 ! phosphine [Term] id: CHEBI:35885 name: secondary phosphine def: "A compound derived from phosphane by substituting two hydrogen atoms by hydrocarbyl groups." [] synonym: "fosfina secundaria" RELATED [IUPAC:] synonym: "fosfinas secundarias" RELATED [IUPAC:] synonym: "phosphines secondaires" RELATED [IUPAC:] synonym: "secondary phosphines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35883 ! phosphine [Term] id: CHEBI:35886 name: tertiary phosphine def: "A compound derived from phosphane by substituting three hydrogen atoms by hydrocarbyl groups." [] synonym: "fosfina terciaria" RELATED [IUPAC:] synonym: "fosfinas terciarias" RELATED [IUPAC:] synonym: "phosphines tertiaires" RELATED [IUPAC:] synonym: "tertiary phosphines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35883 ! phosphine [Term] id: CHEBI:35887 name: methylphosphine def: "A primary phosphine that has formula CH5P." [] synonym: "CH5P" RELATED FORMULA [ChEBI:] synonym: "CP" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5P/c1-2/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SAWKFRBJGLMMES-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "MePH2" RELATED [ChEBI:] synonym: "methylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "methylphosphine" EXACT [NIST Chemistry WebBook:] xref: ChemIDplus:593-54-4 "CAS Registry Number" xref: NIST Chemistry WebBook:593-54-4 "CAS Registry Number" is_a: CHEBI:35884 ! primary phosphine [Term] id: CHEBI:35888 name: dimethylphosphine def: "A secondary phosphine that has formula C2H7P." [] synonym: "(CH3)2PH" RELATED [NIST Chemistry WebBook:] synonym: "[H]P(C)C" RELATED SMILES [ChEBI:] synonym: "C2H7P" RELATED FORMULA [ChEBI:] synonym: "dimethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/C2H7P/c1-3-2/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YOTZYFSGUCFUKA-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Me2PH" RELATED [ChEBI:] xref: ChemIDplus:676-59-5 "CAS Registry Number" xref: NIST Chemistry WebBook:676-59-5 "CAS Registry Number" is_a: CHEBI:35885 ! secondary phosphine [Term] id: CHEBI:35889 name: ethylphosphine def: "A primary phosphine that has formula C2H7P." [] synonym: "C2H7P" RELATED FORMULA [ChEBI:] synonym: "CCP" RELATED SMILES [ChEBI:] synonym: "ethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylphosphin" RELATED [ChEBI:] synonym: "EtPH2" RELATED [ChEBI:] synonym: "InChI=1/C2H7P/c1-2-3/h2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JLHMVTORNNQCRM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1730750 "Beilstein Registry Number" xref: ChemIDplus:593-68-0 "CAS Registry Number" xref: Gmelin:49122 "Gmelin Registry Number" xref: NIST Chemistry WebBook:593-68-0 "CAS Registry Number" is_a: CHEBI:35884 ! primary phosphine [Term] id: CHEBI:35890 name: trimethylphosphine def: "A tertiary phosphine that has formula C3H9P." [] synonym: "(CH3)3P" RELATED [NIST Chemistry WebBook:] synonym: "C3H9P" RELATED FORMULA [ChEBI:] synonym: "CP(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9P/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YWWDBCBWQNCYNR-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Me3P" RELATED [ChEBI:] synonym: "PMe3" RELATED [ChEBI:] synonym: "trimethyl phosphine" RELATED [ChemIDplus:] synonym: "trimethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "trimethylphosphorus" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:594-09-2 "CAS Registry Number" xref: NIST Chemistry WebBook:594-09-2 "CAS Registry Number" is_a: CHEBI:35886 ! tertiary phosphine [Term] id: CHEBI:35891 name: propylphosphine def: "A primary phosphine that has formula C3H9P." [] synonym: "C3H9P" RELATED FORMULA [ChEBI:] synonym: "CCCP" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9P/c1-2-3-4/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NNOBHPBYUHDMQF-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "n-propylphosphine" RELATED [Patent:] synonym: "propylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "PrPH2" RELATED [ChEBI:] xref: Beilstein:1730775 "Beilstein Registry Number" xref: Patent:CA1320105 "Patent" xref: Patent:US4721683 "Patent" is_a: CHEBI:35884 ! primary phosphine [Term] id: CHEBI:35892 name: phosphoranes def: "lambda(5)-phosphane and its hydrocarbyl derivatives. By extension the term also applies to phosphonium ylides." [] synonym: "phosphoranes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26082 ! phosphorus molecular entity [Term] id: CHEBI:35893 name: triphosphane def: "A phosphane that has formula H5P3." [] synonym: "[H]P([H])P([H])P([H])[H]" RELATED SMILES [ChEBI:] synonym: "H5P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H5P3/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ITHPEWAHFNDNIO-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "triphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "triphosphine" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:13597-70-1 "CAS Registry Number" is_a: CHEBI:35878 ! phosphanes [Term] id: CHEBI:35894 name: tetraatomic phosphorus synonym: "P4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33464 ! elemental phosphorus [Term] id: CHEBI:35895 name: tetraphosphorus def: "A tetraatomic phosphorus that has formula P4." [] synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/P4/c1-2-3(1)4(1)2" RELATED InChI [ChEBI:] synonym: "InChIKey=OBSZRRSYVTXPNB-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "molecular phosphorus" RELATED [ChemIDplus:] synonym: "p12p3p1p23" RELATED SMILES [ChEBI:] synonym: "P4" RELATED [NIST Chemistry WebBook:] synonym: "P4" RELATED FORMULA [ChEBI:] synonym: "phosphorus" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus tetraatomic molecule" RELATED [ChemIDplus:] synonym: "phosphorus tetramer" RELATED [NIST Chemistry WebBook:] synonym: "tetraatomic phosphorus" RELATED [ChemIDplus:] synonym: "tetrahedro-tetraphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrameric phosphorus" RELATED [ChemIDplus:] synonym: "tetraphosphorus" EXACT [IUPAC:] synonym: "white phosphorus" RELATED [ChemIDplus:] xref: ChemIDplus:12185-10-3 "CAS Registry Number" xref: Gmelin:1856 "Gmelin Registry Number" xref: Gmelin:25827 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12185-10-3 "CAS Registry Number" is_a: CHEBI:35894 ! tetraatomic phosphorus [Term] id: CHEBI:35896 name: S-(2-hydroxyethyl)glutathione alt_id: CHEBI:32642 alt_id: CHEBI:34961 alt_id: CHEBI:53433 def: "A Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue." [] synonym: "C12H21N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1/f/h14-15,18,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZCUSQQEJSIHR-JLNQQUBJDD" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-(2-hydroxyethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(2-Hydroxyethyl)glutathione" EXACT [KEGG COMPOUND:] synonym: "S-(2-Hydroxyethyl)gsh" RELATED [ChemIDplus:] xref: ChemIDplus:28747-20-8 "CAS Registry Number" xref: KEGG COMPOUND:28747-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C14875 "KEGG COMPOUND" is_a: CHEBI:24337 ! glutathione derivative relationship: has_functional_parent CHEBI:16856 ! glutathione [Term] id: CHEBI:35897 name: but-3-enoic acid def: "A butenoic acid that has formula C4H6O2." [] synonym: "3-butenoic acid" RELATED [ChemIDplus:] synonym: "beta-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "but-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "ethenylacetic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PVEOYINWKBTPIZ-JSWHHWTPCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "vinylacetic acid" RELATED [ChemIDplus:] xref: Beilstein:1699159 "Beilstein Registry Number" xref: ChemIDplus:625-38-7 "CAS Registry Number" xref: Gmelin:362641 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01030004 "LIPID MAPS instance" xref: NIST Chemistry WebBook:625-38-7 "CAS Registry Number" is_a: CHEBI:22959 ! butenoic acid relationship: is_conjugate_acid_of CHEBI:35900 ! but-3-enoate [Term] id: CHEBI:35898 name: tetraphosphorus(1+) def: "A tetraatomic phosphorus that has formula P4." [] synonym: "[P+]12p3p1p23" RELATED SMILES [ChEBI:] synonym: "[P4](+)" RELATED [ChEBI:] synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/P4/c1-2-3(1)4(1)2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPTMHAAYCORNKQ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "P4" RELATED FORMULA [ChEBI:] synonym: "P4(+)" RELATED [NIST Chemistry WebBook:] synonym: "tetrahedro-tetraphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:532677 "Gmelin Registry Number" xref: NIST Chemistry WebBook:62611-24-9 "CAS Registry Number" is_a: CHEBI:35894 ! tetraatomic phosphorus [Term] id: CHEBI:35899 name: crotonate def: "A but-2-enoate that has formula C4H5O2." [] synonym: "(2E)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butenoate" RELATED [ChEBI:] synonym: "(E)-crotonate" RELATED [ChEBI:] synonym: "[H]\\C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+/fC4H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-VBFDNGTIDT" RELATED InChIKey [ChEBI:] synonym: "trans-2-butenoate" RELATED [ChEBI:] is_a: CHEBI:36258 ! but-2-enoate relationship: is_conjugate_base_of CHEBI:41131 ! crotonic acid [Term] id: CHEBI:35900 name: but-3-enoate def: "A butenoate that has formula C4H5O2." [] synonym: "3-butenoate" RELATED [ChEBI:] synonym: "[O-]C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "but-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1/fC4H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVEOYINWKBTPIZ-CEKCMKIUCE" RELATED InChIKey [ChEBI:] xref: Beilstein:4126564 "Beilstein Registry Number" xref: Gmelin:324288 "Gmelin Registry Number" is_a: CHEBI:36029 ! butenoate relationship: is_conjugate_base_of CHEBI:35897 ! but-3-enoic acid [Term] id: CHEBI:35902 name: oxo monocarboxylic acid anion alt_id: CHEBI:35178 alt_id: CHEBI:35901 synonym: "oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:35903 ! oxo carboxylic acid anion [Term] id: CHEBI:35903 name: oxo carboxylic acid anion synonym: "oxo carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:35904 name: 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate relationship: has_functional_parent CHEBI:35900 ! but-3-enoate [Term] id: CHEBI:35905 name: cyclo-tetraaluminide(2-) def: "A tetraatomic aluminium that has formula Al4." [] synonym: "[al]1[al][al--][al]1" RELATED SMILES [ChEBI:] synonym: "Al4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4Al/q;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RNMSQLGJRVTRQT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "quadro-tetraaluminide(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1651453 "Gmelin Registry Number" is_a: CHEBI:33632 ! tetraatomic aluminium is_a: CHEBI:33660 ! inorganic aromatic compound [Term] id: CHEBI:35907 name: glutarate(1-) alt_id: CHEBI:30922 alt_id: CHEBI:35906 def: "A dicarboxylic acid monoanion that has formula C5H7O4." [] synonym: "4-carboxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "hydrogen glutarate" RELATED [ChEBI:] synonym: "InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1/fC5H7O4/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFCQEDHGNNZCLN-RLBNPITHCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3904478 "Beilstein Registry Number" xref: Gmelin:326031 "Gmelin Registry Number" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:30921 ! glutarate(2-) relationship: is_conjugate_base_of CHEBI:17859 ! glutaric acid [Term] id: CHEBI:35908 name: glutaramate synonym: "4-carbamoylbutanoate" RELATED [IUPAC:] synonym: "5-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1/fC5H8NO3/h6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFMAONWNTUZEW-YGXFJZIQCP" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:35907 ! glutarate(1-) relationship: is_conjugate_base_of CHEBI:24326 ! glutaramic acid [Term] id: CHEBI:35910 name: 2-oxo monocarboxylic acid alt_id: CHEBI:11634 alt_id: CHEBI:1238 alt_id: CHEBI:13195 alt_id: CHEBI:13594 alt_id: CHEBI:19736 alt_id: CHEBI:35909 synonym: "2-Oxo acid" RELATED [KEGG COMPOUND:] synonym: "2-oxo acid" RELATED [UniProt:] synonym: "2-oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo monocarboxylic acids" RELATED [ChEBI:] synonym: "C2HO3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00161 "KEGG COMPOUND" is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:35911 name: aconitane def: "A diterpene alkaloid that has formula C18H27N." [] synonym: "[H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5(C4NC6)[C@]([H])(C1)[C@]3([H])C2" RELATED SMILES [ChEBI:] synonym: "aconitane" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H27N/c1-2-11-9-19-17-14-8-15(11)18(17,5-1)16-7-10-3-4-12(14)13(16)6-10/h10-17,19H,1-9H2/t10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGJXLMNSTLJAMX-WCZGGOQOBN" RELATED InChIKey [ChEBI:] is_a: CHEBI:23847 ! diterpene alkaloid is_a: CHEBI:38525 ! terpene alkaloid fundamental parent [Term] id: CHEBI:35912 name: methyl (Z)-dec-2-ene-4,6,8-triynoate alt_id: CHEBI:18812 alt_id: CHEBI:451 is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:35914 ! methyl dec-2-ene-4,6,8-triynoate [Term] id: CHEBI:35914 name: methyl dec-2-ene-4,6,8-triynoate is_a: CHEBI:35748 ! fatty acid ester [Term] id: CHEBI:35915 name: sterol ester alt_id: CHEBI:13220 alt_id: CHEBI:15115 alt_id: CHEBI:26770 alt_id: CHEBI:26772 alt_id: CHEBI:9268 alt_id: CHEBI:9269 synonym: "Sterol ester" EXACT [KEGG COMPOUND:] synonym: "steryl ester" RELATED [UniProt:] synonym: "Steryl ester" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01958 "KEGG COMPOUND" is_a: CHEBI:47880 ! steroid ester [Term] id: CHEBI:35916 name: akuammilan def: "An indole alkaloid fundamental parent that has formula C19H22N2." [] synonym: "[H]\\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C" RELATED SMILES [ChEBI:] synonym: "akuammilan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H22N2/c1-3-13-11-21-9-8-19-12(2)14(13)10-17(21)18(19)20-16-7-5-4-6-15(16)19/h3-7,12,14,17H,8-11H2,1-2H3/b13-3-/t12-,14-,17+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LASSIAMIDDUFEO-SBNOTTFPBG" RELATED InChIKey [ChEBI:] xref: Beilstein:755909 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35917 name: alstophyllan def: "An indole alkaloid fundamental parent that has formula C21H26N2O." [] synonym: "[H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1ccccc31)N2C" RELATED SMILES [ChEBI:] synonym: "alstophyllan" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3/t15-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSTHOTMJAIHSME-RKOGWWSCBF" RELATED InChIKey [ChEBI:] xref: Beilstein:5410712 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35918 name: aspidofractinine def: "An indole alkaloid fundamental parent that has formula C19H24N2." [] synonym: "[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3" RELATED SMILES [ChEBI:] synonym: "aspidofractinine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIBZWCCWSCCFBB-MKCYZYCBBA" RELATED InChIKey [ChEBI:] xref: Beilstein:1589859 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35919 name: atidane def: "A diterpene alkaloid that has formula C19H31N." [] synonym: "[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@H]2CNC1)[C@@H](C)C4" RELATED SMILES [ChEBI:] synonym: "atidane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H31N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3/t13-,14-,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOBQEMZVRFCMHV-XABDGBQEBN" RELATED InChIKey [ChEBI:] is_a: CHEBI:23847 ! diterpene alkaloid is_a: CHEBI:38525 ! terpene alkaloid fundamental parent [Term] id: CHEBI:35920 name: berbaman def: "A benzylisoquinoline alkaloid that has formula C32H30N2O2." [] synonym: "[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3" RELATED SMILES [ChEBI:] synonym: "berbaman" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-29-28-20-27(12-9-23(28)13-15-33-29)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXOFVPWKAMNEHO-XZWHSSHBBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:22750 ! benzylisoquinoline alkaloid is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline is_a: CHEBI:35506 ! alkaloid fundamental parent is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:35921 name: disulfanediol def: "An organic disulfide that has formula H2O2S2." [] synonym: "dihydroxidodisulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "HOSSOH" RELATED [IUPAC:] synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "OSSO" RELATED SMILES [ChEBI:] xref: Gmelin:164020 "Gmelin Registry Number" is_a: CHEBI:35489 ! organic disulfide relationship: is_conjugate_acid_of CHEBI:35922 ! disulfanediolate(1-) [Term] id: CHEBI:35922 name: disulfanediolate(1-) def: "An organic disulfide that has formula HO2S2." [] synonym: "[HOS2O](-)" RELATED [ChEBI:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "HOSSO(-)" RELATED [IUPAC:] synonym: "hydrogen disulfanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidodisulfate(S--S)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H/p-1/fHO2S2/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JARODAOQOSWMRF-GWRRRTKVCX" RELATED InChIKey [ChEBI:] synonym: "OSS[O-]" RELATED SMILES [ChEBI:] xref: Gmelin:2379829 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:35489 ! organic disulfide relationship: is_conjugate_acid_of CHEBI:29392 ! disulfanediolate(2-) relationship: is_conjugate_base_of CHEBI:35921 ! disulfanediol [Term] id: CHEBI:35923 name: hydroperoxide def: "Monosubstitution products of hydrogen peroxide, HOOH." [] synonym: "hydroperoxide" EXACT [ChEBI:] synonym: "hydroperoxides" RELATED [ChEBI:] is_a: CHEBI:24651 ! hydroxides relationship: has_part CHEBI:29792 ! hydroperoxy group [Term] id: CHEBI:35924 name: peroxol def: "Monosubstitution products of hydrogen peroxide HOOH, having the skeleton ROOH, in which R is any organyl group." [] synonym: "hydroperoxides" RELATED [IUPAC:] synonym: "OO[*]" RELATED SMILES [ChEBI:] synonym: "organic hydroperoxides" RELATED [ChEBI:] synonym: "peroxols" RELATED [ChEBI:] synonym: "peroxols" EXACT IUPAC_NAME [IUPAC:] synonym: "RO2H" RELATED FORMULA [ChEBI:] is_a: CHEBI:35923 ! hydroperoxide is_a: CHEBI:36963 ! organooxygen compound is_a: CHEBI:37863 ! chalcoperoxol [Term] id: CHEBI:35926 name: thiosulfurous acid def: "A sulfur oxoacid that has formula H2O2S2." [] synonym: "[SO(OH)(SH)]" RELATED [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "hydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/f/h1,3H" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-VMHSEWHDCK" RELATED InChIKey [ChEBI:] synonym: "OS(S)=O" RELATED SMILES [ChEBI:] synonym: "thioschweflige Saeure" RELATED [ChEBI:] synonym: "thiosulfurous acid" EXACT [IUPAC:] xref: Gmelin:184467 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:35944 ! thiosulfite(1-) relationship: is_tautomer_of CHEBI:50152 ! sulfurothionous O,O-acid [Term] id: CHEBI:35927 name: chlorine peroxide def: "A dichlorine dioxide that has formula Cl2O2." [] synonym: "bis(chloridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine oxide" RELATED [ChemIDplus:] synonym: "Cl2O2" RELATED FORMULA [ChEBI:] synonym: "ClOOCl" RELATED [IUPAC:] synonym: "ClOOCl" RELATED SMILES [ChEBI:] synonym: "dichlorine dioxide" RELATED [NIST Chemistry WebBook:] synonym: "dichlorine peroxide" RELATED [IUPAC:] synonym: "InChI=1/Cl2O2/c1-3-4-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAYPHUUCLRDEAZ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:12292-23-8 "CAS Registry Number" xref: NIST Chemistry WebBook:12292-23-8 "CAS Registry Number" is_a: CHEBI:24837 ! inorganic peroxide is_a: CHEBI:52355 ! dichlorine dioxide [Term] id: CHEBI:35928 name: dimethyl peroxide def: "An organic peroxide that has formula C2H6O2." [] synonym: "(methylperoxy)methane" RELATED [NIST Chemistry WebBook:] synonym: "C2H6O2" RELATED FORMULA [ChEBI:] synonym: "COOC" RELATED SMILES [ChEBI:] synonym: "dimethyl peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H6O2/c1-3-4-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SRXOCFMDUSFFAK-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "methyl peroxide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1730817 "Beilstein Registry Number" xref: Gmelin:305275 "Gmelin Registry Number" xref: NIST Chemistry WebBook:690-02-8 "CAS Registry Number" is_a: CHEBI:25702 ! organic peroxide [Term] id: CHEBI:35929 name: diethyl peroxide def: "An organic peroxide that has formula C4H10O2." [] synonym: "(ethylperoxy)ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-dioxydiethane" RELATED [ChEBI:] synonym: "1-(ethylperoxy)ethane" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CCOOCC" RELATED SMILES [ChEBI:] synonym: "diethyl peroxide" EXACT [ChemIDplus:] synonym: "ethyl peroxide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMZKSWPMYAOAZ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:1731371 "Beilstein Registry Number" xref: ChemIDplus:628-37-5 "CAS Registry Number" xref: Gmelin:558548 "Gmelin Registry Number" xref: NIST Chemistry WebBook:628-37-5 "CAS Registry Number" is_a: CHEBI:25702 ! organic peroxide [Term] id: CHEBI:35930 name: N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@]([H])(O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal" RELATED [JCBN:] synonym: "InChI=1/C20H35NO15/c1-6-12(27)16(31)17(32)20(33-6)35-10(5-24)18(13(28)8(26)3-22)36-19-11(21-7(2)25)15(30)14(29)9(4-23)34-19/h5-6,8-20,22-23,26-32H,3-4H2,1-2H3,(H,21,25)/t6-,8-,9-,10+,11-,12+,13+,14+,15-,16+,17-,18-,19-,20-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=FLZWAAFMRTZQGV-BHKRXZAYDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:22484 ! galactosamine oligosaccharide is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:35931 name: delta-amino acid synonym: "delta-amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:35932 name: 3-methyl-2-oxopentanoic acid def: "A 2-oxo monocarboxylic acid that has formula C6H10O3." [] synonym: "3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVQYSWDUAOAHFM-FZOZFQFYCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:35933 name: cinchonan def: "A quinoline alkaloid fundamental parent that has formula C19H22N2." [] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "cinchonan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJOYVQIDSNLHC-YQQAZPJKBO" RELATED InChIKey [ChEBI:] xref: Beilstein:88420 "Beilstein Registry Number" is_a: CHEBI:26518 ! quinuclidines is_a: CHEBI:38514 ! quinoline alkaloid fundamental parent is_a: CHEBI:51323 ! cinchona alkaloid is_a: CHEBI:59137 ! (8xi)-cinchonan [Term] id: CHEBI:35934 name: evonine def: "A pyridine alkaloid fundamental parent that has formula C36H43NO17." [] synonym: "[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "C36H43NO17" RELATED FORMULA [ChEBI:] synonym: "evonine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15-,16-,23-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMIAGCONYJPMDY-MCLCTUEFBD" RELATED InChIKey [ChEBI:] xref: Beilstein:4946284 "Beilstein Registry Number" xref: ChemIDplus:33458-64-9 "CAS Registry Number" is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:38528 ! pyridine alkaloid fundamental parent [Term] id: CHEBI:35935 name: pent-4-enoate def: "A pentenoate that has formula C5H7O2." [] synonym: "4-pentenoate" RELATED [ChEBI:] synonym: "[O-]C(=O)CCC=C" RELATED SMILES [ChEBI:] synonym: "allylacetate" RELATED [ChEBI:] synonym: "C5H7O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1/fC5H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVAMZGADVCBITI-IZPOSICECG" RELATED InChIKey [ChEBI:] synonym: "pent-4-enoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3536584 "Beilstein Registry Number" is_a: CHEBI:36030 ! pentenoate relationship: is_conjugate_base_of CHEBI:35936 ! pent-4-enoic acid [Term] id: CHEBI:35936 name: pent-4-enoic acid def: "A pentenoic acid that has formula C5H8O2." [] synonym: "4-pentenoic acid" RELATED [ChemIDplus:] synonym: "allyl acetic acid" RELATED [LIPID MAPS:] synonym: "allylacetic acid" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "Delta(4)-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVAMZGADVCBITI-BRMMOCHJCI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC=C" RELATED SMILES [ChEBI:] synonym: "pent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1633696 "Beilstein Registry Number" xref: ChemIDplus:591-80-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:591-80-0 "CAS Registry Number" is_a: CHEBI:25897 ! pentenoic acid relationship: is_conjugate_acid_of CHEBI:35935 ! pent-4-enoate [Term] id: CHEBI:35939 name: pent-2-enoic acid def: "A pentenoic acid that has formula C5H8O2." [] synonym: "2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(CC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "beta-ethyl acrylic acid" RELATED [LIPID MAPS:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YIYBQIKDCADOSF-BRMMOCHJCH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:626-98-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01030005 "LIPID MAPS instance" xref: NIST Chemistry WebBook:626-98-2 "CAS Registry Number" is_a: CHEBI:25897 ! pentenoic acid [Term] id: CHEBI:35940 name: protirelin alt_id: CHEBI:500344 alt_id: CHEBI:8584 alt_id: CHEBI:9585 def: "A peptide hormone that has formula C16H22N6O4." [] synonym: "5-oxo-L-prolyl-L-histidyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H22N6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1/f/h19-21H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XNSAINXGIQZQOO-BIRUZPGADF" RELATED InChIKey [ChEBI:] synonym: "L-Pyroglutamyl-L-histidyl-L-prolineamide" RELATED [ChemIDplus:] synonym: "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "Protirelin" EXACT [KEGG COMPOUND:] synonym: "Thyrotropic releasing hormone" RELATED [ChemIDplus:] synonym: "Thyrotropic-releasing factor" RELATED [ChemIDplus:] synonym: "Thyrotropin releasing hormone" RELATED [KEGG COMPOUND:] synonym: "Thyrotropin-releasing factor" RELATED [ChemIDplus:] synonym: "TRH" RELATED [KEGG COMPOUND:] xref: Beilstein:903432 "Beilstein Registry Number" xref: ChemIDplus:24305-27-9 "CAS Registry Number" xref: KEGG COMPOUND:24305-27-9 "CAS Registry Number" xref: KEGG COMPOUND:C03958 "KEGG COMPOUND" is_a: CHEBI:25905 ! peptide hormone is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:35941 name: serotonergic agonist def: "An agent that has an affinity for serotonin receptors and is able to mimic the effects of serotonin by stimulating the physiologic activity at the cell receptors. Serotonin agonists are used as antidepressants, anxiolytics, and in the treatment of migraine disorders." [] synonym: "5-HT agonist" RELATED [ChEBI:] synonym: "5-hydroxytryptamine agonist" RELATED [ChEBI:] synonym: "serotonergic agonists" RELATED [ChEBI:] synonym: "serotonin agonist" RELATED [ChEBI:] synonym: "serotonin agonists" RELATED [ChEBI:] is_a: CHEBI:48278 ! serotonergic drug [Term] id: CHEBI:35942 name: neurotransmitter agent def: "A substance used for its pharmacological action on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function." [] synonym: "neurotransmitter agents" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:35943 name: dioxidosulfanidosulfate(1-) def: "A thiosulfite(1-) that has formula HO2S2." [] synonym: "[O-]S(S)=O" RELATED SMILES [ChEBI:] synonym: "[SO2(SH)](-)" RELATED [IUPAC:] synonym: "dioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1/fHO2S2/h3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-STDMJSODCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:35944 ! thiosulfite(1-) relationship: is_tautomer_of CHEBI:35945 ! hydroxidooxidosulfidosulfate(1-) [Term] id: CHEBI:35944 name: thiosulfite(1-) synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "hydrogen thiosulfite" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:29257 ! thiosulfite(2-) relationship: is_conjugate_base_of CHEBI:35926 ! thiosulfurous acid [Term] id: CHEBI:35945 name: hydroxidooxidosulfidosulfate(1-) def: "A thiosulfite(1-) that has formula HO2S2." [] synonym: "[SO(OH)S](-)" RELATED [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "hydroxidooxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1/fHO2S2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-UDXUOXHRCX" RELATED InChIKey [ChEBI:] synonym: "OS([S-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35944 ! thiosulfite(1-) relationship: is_tautomer_of CHEBI:35943 ! dioxidosulfanidosulfate(1-) [Term] id: CHEBI:35946 name: formosanan def: "An indole alkaloid fundamental parent that has formula C18H22N2O." [] synonym: "[H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2" RELATED SMILES [ChEBI:] synonym: "C18H22N2O" RELATED FORMULA [ChEBI:] synonym: "formosanan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H22N2O/c1-2-4-16-15(3-1)18(12-19-16)6-7-20-10-14-11-21-8-5-13(14)9-17(18)20/h1-5,8,13-14,17,19H,6-7,9-12H2/t13-,14+,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSEMHSZOXZYLBH-IHETXDGRBQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35947 name: evonimine def: "A pyridine alkaloid fundamental parent that has formula C36H43NO17." [] synonym: "[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "C36H43NO17" RELATED FORMULA [ChEBI:] synonym: "evonimine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(43)28(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(49-18(3)39)29(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24,26-30,46H,11-12,14-15H2,1-8H3/t16-,24-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFMYKKJPSVFBKJ-BGOPWFHYBL" RELATED InChIKey [ChEBI:] xref: Beilstein:5419708 "Beilstein Registry Number" is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:38528 ! pyridine alkaloid fundamental parent [Term] id: CHEBI:35948 name: curan def: "An indole alkaloid fundamental parent that has formula C19H26N2." [] synonym: "[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC" RELATED SMILES [ChEBI:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "curan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13-,14-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNZUAMRYQXIWSR-RUAUHYFQBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:891201 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:35950 name: 4-oxo monocarboxylic acid synonym: "4-oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:35951 name: dioxo monocarboxylic acids is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:35952 name: 5-oxo monocarboxylic acid synonym: "5-oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:35953 name: L-lysyl ester is_a: CHEBI:46874 ! alpha-amino acid ester [Term] id: CHEBI:35958 name: epsilon-amino acid synonym: "epsilon-amino acids" RELATED [ChEBI:] is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:35960 name: 6-oxo monocarboxylic acid synonym: "6-oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:35961 name: (1E)-2-methylpropanal O-methyloxime def: "A 2-methylpropanal O-methyloxime that has formula C5H11NO." [] synonym: "(1E)-N-methoxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C(C(C)C)=N/OC" RELATED SMILES [ChEBI:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=BWDHKWDASNPZLC-GQCTYLIABQ" RELATED InChIKey [ChEBI:] xref: Beilstein:8477792 "Beilstein Registry Number" is_a: CHEBI:16616 ! 2-methylpropanal O-methyloxime [Term] id: CHEBI:35962 name: sorbic acid def: "A six-carbon monocarboxylic acid and PUFA with double bonds at C-2 and C-4; a natural organic compound used as a food preservative." [] synonym: "2,4-hexadienoic acid" RELATED [ChemIDplus:] synonym: "2,4-Hexadiensaeure" RELATED [ChEBI:] synonym: "[H]C(C)=CC([H])=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-QDQILVOLCL" RELATED InChIKey [ChEBI:] synonym: "Sorbinsaeure" RELATED [ChEBI:] xref: Beilstein:1741831 "Beilstein Registry Number" xref: ChemIDplus:22500-92-1 "CAS Registry Number" is_a: CHEBI:24555 ! hexadienoic acid is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:26666 ! short-chain fatty acid relationship: is_conjugate_acid_of CHEBI:36550 ! sorbate [Term] id: CHEBI:35964 name: penta-2,4-dienoic acid def: "A pentadienoic acid that has formula C5H6O2." [] synonym: "[H]C(C=C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVVLIIVFBKBMG-BRMMOCHJCT" RELATED InChIKey [ChEBI:] synonym: "penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:626-99-3 "CAS Registry Number" is_a: CHEBI:25876 ! pentadienoic acid relationship: is_conjugate_acid_of CHEBI:37322 ! penta-2,4-dienoate [Term] id: CHEBI:35966 name: (2-trans,6-cis)-farnesol alt_id: CHEBI:607661 def: "A farnesol that has formula C15H26O." [] synonym: "(2-trans,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(E,Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(E,Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "2-trans,6-cis-farnesol" RELATED [ChEBI:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-GNESMGCMBU" RELATED InChIKey [ChEBI:] xref: Beilstein:1723037 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3879-60-5 "CAS Registry Number" is_a: CHEBI:28600 ! farnesol [Term] id: CHEBI:35968 name: (2-cis,6-trans)-farnesal def: "A farnesal that has formula C15H24O." [] synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=YHRUHBBTQZKMEX-PVMFERMNBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1907073 "Beilstein Registry Number" is_a: CHEBI:24012 ! farnesal [Term] id: CHEBI:35969 name: 3-hydroxy monocarboxylic acid synonym: "3-hydroxy monocarboxylic acids" RELATED [ChEBI:] synonym: "OC([*])CC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:35970 name: 4-hydroxy monocarboxylic acid synonym: "4-hydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:35971 name: 6-hydroxy monocarboxylic acid synonym: "6-hydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:35972 name: dihydroxy monocarboxylic acid synonym: "dihydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:35973 name: 3-oxo monocarboxylic acid anion synonym: "3-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35974 name: 4-oxo monocarboxylic acid anion synonym: "4-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35975 name: 5-oxo monocarboxylic acid anion synonym: "5-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35976 name: 6-oxo monocarboxylic acid anion synonym: "6-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35979 name: dioxo monocarboxylic acid anion is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35980 name: trioxo monocarboxylic acid anion synonym: "trioxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35982 name: hepta-4,6-dienoate is_a: CHEBI:24512 ! heptadienoate [Term] id: CHEBI:35983 name: 7-oxo monocarboxylic acid synonym: "7-oxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:35984 name: 7-oxo monocarboxylic acid anion synonym: "7-oxo monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35985 name: hentriacontan-16-ol synonym: "16-hentriacontanol" RELATED [NIST Chemistry WebBook:] synonym: "C31H64O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "hentriacontan-16-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CLDFUWPQRCVRHQ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1712354 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1070-54-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:5659 ! hentriacontane [Term] id: CHEBI:35986 name: nonan-1-ol alt_id: CHEBI:132814 alt_id: CHEBI:32893 alt_id: CHEBI:34109 alt_id: CHEBI:42305 synonym: "1-Hydroxynonane" RELATED [KEGG COMPOUND:] synonym: "1-Nonanol" RELATED [KEGG COMPOUND:] synonym: "C9H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWRUINPWMLAQRD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "n-nonanol" RELATED [NIST Chemistry WebBook:] synonym: "n-Nonyl alcohol" RELATED [KEGG COMPOUND:] synonym: "nonalol" RELATED [NIST Chemistry WebBook:] synonym: "NONAN-1-OL" EXACT [PDBeChem:] synonym: "nonan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "nonyl alcohol" RELATED [ChemIDplus:] synonym: "Nonylalkohol" RELATED [ChEBI:] synonym: "octyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "Pelargonalkohol" RELATED [ChEBI:] synonym: "pelargonic alcohol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:969213 "Beilstein Registry Number" xref: ChemIDplus:143-08-8 "CAS Registry Number" xref: Gmelin:406178 "Gmelin Registry Number" xref: KEGG COMPOUND:143-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C14696 "KEGG COMPOUND" xref: NIST Chemistry WebBook:143-08-8 "CAS Registry Number" xref: PDBeChem:F09 "PDBeChem" relationship: has_parent_hydride CHEBI:32892 ! nonane [Term] id: CHEBI:35987 name: diamino acid is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:35988 name: 1,5-diazabicyclo[3.3.1]nonane def: "A diazabicyclononane that has formula C7H14N2." [] synonym: "1,5-Diazabicyclo(3.3.1)nonane" RELATED [ChemIDplus:] synonym: "1,5-diazabicyclo[3.3.1]nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CN2CCCN(C1)C2" RELATED SMILES [ChEBI:] synonym: "C7H14N2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HYTQTNKKOHXGKR-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:605609 "Beilstein Registry Number" xref: ChemIDplus:281-17-4 "CAS Registry Number" xref: NIST Chemistry WebBook:281-17-4 "CAS Registry Number" is_a: CHEBI:18945 ! diazabicyclononane [Term] id: CHEBI:35989 name: 1,5-diazabicyclo[3.2.2]nonane def: "A diazabicyclononane that has formula C7H14N2." [] synonym: "1,5-Diazabicyclo(3.2.2)nonane" RELATED [ChemIDplus:] synonym: "1,5-diazabicyclo[3.2.2]nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CN2CCN(C1)CC2" RELATED SMILES [ChEBI:] synonym: "C7H14N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DYQFUHFIBUCCMI-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:104325 "Beilstein Registry Number" xref: ChemIDplus:283-47-6 "CAS Registry Number" xref: NIST Chemistry WebBook:283-47-6 "CAS Registry Number" is_a: CHEBI:18945 ! diazabicyclononane [Term] id: CHEBI:35990 name: bridged compound def: "A polycyclic compound in which two rings have two or more atoms in common." [] synonym: "bridged compounds" RELATED [ChEBI:] is_a: CHEBI:33635 ! polycyclic compound [Term] id: CHEBI:35991 name: penam def: "Compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom." [] synonym: "(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one" RELATED [IUPAC:] synonym: "[H][C@@]12CC(=O)N1CCS2" RELATED SMILES [ChEBI:] synonym: "C5H7NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSHJJCPTKWSMRR-RXMQYKEDBK" RELATED InChIKey [ChEBI:] synonym: "penam" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4374479 "Beilstein Registry Number" is_a: CHEBI:35507 ! natural product fundamental parent is_a: CHEBI:35992 ! penams [Term] id: CHEBI:35992 name: penams def: "Natural and synthetic antibiotics containing the 4-thia-1-azabicyclo[3.2.0]heptan-7-one structure, generally assumed to have the 5R configuration unless otherwise specified." [] synonym: "penams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:35993 name: cepham def: "A member of the cephams that has formula C6H9NOS." [] synonym: "(6R)-5-thia-1-azabicyclo[4.2.0]octan-8-one" RELATED [IUPAC:] synonym: "[H][C@@]12CC(=O)N1CCCS2" RELATED SMILES [ChEBI:] synonym: "C6H9NOS" RELATED FORMULA [ChEBI:] synonym: "cepham" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHTOIDKCEPKVCM-ZCFIWIBFBB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35507 ! natural product fundamental parent is_a: CHEBI:35995 ! cephams is_a: CHEBI:38419 ! saturated organic heterobicyclic parent [Term] id: CHEBI:35994 name: penem def: "A member of the penems that has formula C5H5NOS." [] synonym: "(5R)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:] synonym: "2,3-didehydropenam" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(=O)N1C=CS2" RELATED SMILES [ChEBI:] synonym: "C5H5NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHXMXAQDOUCLDN-RXMQYKEDBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35996 ! penems relationship: has_functional_parent CHEBI:35991 ! penam [Term] id: CHEBI:35995 name: cephams def: "Natural and synthetic antibiotics containing the 5-thia-1-azabicyclo[4.2.0]octan-8-one nucleus; generally assumed to have the 6R configuration, unless otherwise specified." [] synonym: "cephams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:35627 ! beta-lactam is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:35996 name: penems is_a: CHEBI:27933 ! beta-lactam antibiotic [Term] id: CHEBI:35997 name: tridecaaluminate(1-) def: "A tridecaatomic aluminium that has formula Al13." [] synonym: "[Al]123[Al]4567[Al]89%10[Al]44%11%12[Al]55%13[Al]11%14%15[Al]4545[Al]8%118%11[Al]99%16%17[Al]26%102[Al-]3191[Al]%1448%16[Al]7%12%13%155%11%1721" RELATED SMILES [ChEBI:] synonym: "Al13" RELATED FORMULA [ChEBI:] synonym: "Al13(-)" RELATED [ChEBI:] synonym: "InChI=1/13Al/q;;;;;;;;;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLCLPTXJXRIESS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "tridecaaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1544898 "Gmelin Registry Number" is_a: CHEBI:36069 ! tridecaatomic aluminium [Term] id: CHEBI:35998 name: tridecane alt_id: CHEBI:322790 alt_id: CHEBI:32901 alt_id: CHEBI:35025 alt_id: CHEBI:46104 def: "An alkane that has formula C13H28." [] synonym: "C13H28" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]11-CH3" RELATED [IUPAC:] synonym: "InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IIYFAKIEWZDVMP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "n-tridecane" RELATED [NIST Chemistry WebBook:] synonym: "TRIDECANE" EXACT [PDBeChem:] synonym: "Tridecane" EXACT [KEGG COMPOUND:] synonym: "tridecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Tridekan" RELATED [ChEBI:] xref: Beilstein:1733089 "Beilstein Registry Number" xref: ChemIDplus:629-50-5 "CAS Registry Number" xref: Gmelin:1222217 "Gmelin Registry Number" xref: KEGG COMPOUND:C13834 "KEGG COMPOUND" xref: LIPID MAPS:LMFA11000001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:629-50-5 "CAS Registry Number" xref: PDBeChem:TRD "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:35999 name: tridecaaluminium def: "A tridecaatomic aluminium that has formula Al13." [] synonym: "[Al]123[Al]4567[Al]89%10[Al]1414[Al]22%11%12[Al]33%13%14[Al]55%15[Al]6868[Al]3535[Al]9669[Al]%10121[Al]%11%1336[Al]74%12%14%158591" RELATED SMILES [ChEBI:] synonym: "Al13" RELATED [IUPAC:] synonym: "Al13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/13Al" RELATED InChI [ChEBI:] synonym: "InChIKey=GTGHQKMSBYWIPU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "tridecaaluminium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:102696 "Gmelin Registry Number" xref: Gmelin:1543497 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110846-93-0 "CAS Registry Number" is_a: CHEBI:36069 ! tridecaatomic aluminium [Term] id: CHEBI:36001 name: heptadecenoic acid synonym: "heptadecenoic acids" RELATED [ChEBI:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:36002 name: cis-resveratrol alt_id: CHEBI:237009 def: "A resveratrol that has formula C14H12O3." [] synonym: "(Z)-resveratrol" RELATED [ChEBI:] synonym: "5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(Z)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" RELATED [ChEBI:] synonym: "C14H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=LUKBXSAWLPMMSZ-UPHRSURJBV" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C/c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:7204499 "Beilstein Registry Number" is_a: CHEBI:27881 ! resveratrol [Term] id: CHEBI:36003 name: decenoic acid synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "decenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid [Term] id: CHEBI:36004 name: tetradecenoic acid synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "tetradecenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:36005 name: docosahexaenoic acid synonym: "C22H32O2" RELATED FORMULA [ChEBI:] synonym: "docosahexaenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid [Term] id: CHEBI:36006 name: icosapentaenoic acid synonym: "C20H30O2" RELATED FORMULA [ChEBI:] synonym: "icosapentaenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid [Term] id: CHEBI:36007 name: trans-stilbene alt_id: CHEBI:282193 def: "A stilbene that has formula C14H12." [] synonym: "(E)-1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-stilbene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(E)-ethene-1,2-diyldibenzene" RELATED [ChEBI:] synonym: "1,1'-[(1E)-ethene-1,2-diyl]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "[(E)-2-phenylethenyl]benzene" RELATED [NIST Chemistry WebBook:] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=PJANXHGTPQOBST-VAWYXSNFBV" RELATED InChIKey [ChEBI:] synonym: "trans-1,2-diphenylethylene" RELATED [ChemIDplus:] synonym: "trans-alpha,beta-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "trans-stilbene" EXACT [ChemIDplus:] xref: ChemIDplus:103-30-0 "CAS Registry Number" xref: ChemIDplus:1616740 "Beilstein Registry Number" xref: Gmelin:4381 "Gmelin Registry Number" xref: NIST Chemistry WebBook:103-30-0 "CAS Registry Number" is_a: CHEBI:26775 ! stilbene [Term] id: CHEBI:36008 name: cis-stilbene alt_id: CHEBI:497653 def: "A stilbene that has formula C14H12." [] synonym: "(Z)-(1,2-ethenediyl)-1,1-bisbenzene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus:] synonym: "(Z)-1,2-diphenylethylene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-stilbene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(Z)-ethene-1,2-diyldibenzene" RELATED [ChEBI:] synonym: "1,1'-[(1Z)-ethene-1,2-diyl]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "[(Z)-2-phenylethenyl]benzene" RELATED [NIST Chemistry WebBook:] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "cis-1,2-diphenylethylene" RELATED [ChemIDplus:] synonym: "cis-diphenylethene" RELATED [NIST Chemistry WebBook:] synonym: "cis-stilbene" EXACT [ChemIDplus:] synonym: "InChI=1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=PJANXHGTPQOBST-QXMHVHEDBW" RELATED InChIKey [ChEBI:] xref: Beilstein:1616739 "Beilstein Registry Number" xref: ChemIDplus:645-49-8 "CAS Registry Number" xref: Gmelin:4380 "Gmelin Registry Number" xref: NIST Chemistry WebBook:645-49-8 "CAS Registry Number" is_a: CHEBI:26775 ! stilbene [Term] id: CHEBI:36009 name: omega-6 fatty acid def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-6 position, i.e., the sixth bond from the methyl end of the fatty acid." [] synonym: "omega-6 fatty acid" EXACT [ChEBI:] synonym: "omega-6 fatty acids" RELATED [ChEBI:] xref: CiteXplore:19035453 "PubMed citation" xref: CiteXplore:19136835 "PubMed citation" is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:59549 ! essential fatty acid [Term] id: CHEBI:36010 name: cis-pinosylvin def: "A pinosylvin that has formula C14H12O2." [] synonym: "5-[(1Z)-2-phenylethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(Z)-2-phenylvinyl]benzene-1,3-diol" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=YCVPRTHEGLPYPB-SREVYHEPBH" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)cc(c1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:5254910 "Beilstein Registry Number" is_a: CHEBI:36011 ! pinosylvin relationship: has_parent_hydride CHEBI:36008 ! cis-stilbene [Term] id: CHEBI:36011 name: pinosylvin alt_id: CHEBI:14840 alt_id: CHEBI:8226 def: "A stilbenol that has formula C14H12O2." [] synonym: "5-(2-phenylethenyl)-1,3-benzenediol" RELATED [ChemIDplus:] synonym: "5-(2-phenylethenyl)benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(2-phenylvinyl)benzene-1,3-diol" RELATED [ChEBI:] synonym: "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCVPRTHEGLPYPB-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Pinosylvin" EXACT [KEGG COMPOUND:] xref: Beilstein:2047772 "Beilstein Registry Number" xref: ChemIDplus:102-61-4 "CAS Registry Number" xref: KEGG COMPOUND:102-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C01745 "KEGG COMPOUND" is_a: CHEBI:36027 ! stilbenol [Term] id: CHEBI:36012 name: trans-stilbene-4,4'-diol alt_id: CHEBI:428208 def: "A stilbene-4,4'-diol that has formula C14H12O2." [] synonym: "4,4'-(E)-ethene-1,2-diyldiphenol" RELATED [ChEBI:] synonym: "4,4'-[(1E)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=XLAIWHIOIFKLEO-OWOJBTEDBT" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2048565 "Beilstein Registry Number" xref: Gmelin:2250544 "Gmelin Registry Number" is_a: CHEBI:34368 ! stilbene-4,4'-diol relationship: has_parent_hydride CHEBI:36007 ! trans-stilbene [Term] id: CHEBI:36013 name: cis-stilbene-4,4'-diol def: "A stilbene-4,4'-diol that has formula C14H12O2." [] synonym: "4,4'-(Z)-ethene-1,2-diyldiphenol" RELATED [ChEBI:] synonym: "4,4'-[(1Z)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=XLAIWHIOIFKLEO-UPHRSURJBU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C/c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2329461 "Beilstein Registry Number" is_a: CHEBI:34368 ! stilbene-4,4'-diol relationship: has_parent_hydride CHEBI:36008 ! cis-stilbene [Term] id: CHEBI:36014 name: chloromethane alt_id: CHEBI:25247 alt_id: CHEBI:290723 alt_id: CHEBI:33185 def: "A member of the chloromethanes that has formula CH3Cl." [] synonym: "[H]C([H])([H])Cl" RELATED SMILES [ChEBI:] synonym: "CH3Cl" RELATED [IUPAC:] synonym: "CH3Cl" RELATED FORMULA [ChemIDplus:] synonym: "chloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH3Cl/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NEHMKBQYUWJMIP-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "MeCl" RELATED [IUPAC:] synonym: "methyl chloride" RELATED [ChemIDplus:] synonym: "Methylchlorid" RELATED [NIST Chemistry WebBook:] synonym: "methylchloride" RELATED [ChemIDplus:] synonym: "monochloromethane" RELATED [ChemIDplus:] xref: Beilstein:1696839 "Beilstein Registry Number" xref: ChemIDplus:74-87-3 "CAS Registry Number" xref: Gmelin:24898 "Gmelin Registry Number" xref: NIST Chemistry WebBook:74-87-3 "CAS Registry Number" xref: UM-BBD:c0599 "UM-BBD compID" is_a: CHEBI:23148 ! chloromethanes is_a: CHEBI:25253 ! methyl halides [Term] id: CHEBI:36015 name: 1,1,1-trichloroethane alt_id: CHEBI:116727 def: "A chloroethane that has formula C2H3Cl3." [] synonym: "1,1,1-TCE" RELATED [ChemIDplus:] synonym: "1,1,1-Trichloraethan" RELATED [ChEBI:] synonym: "1,1,1-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-T" RELATED [NIST Chemistry WebBook:] synonym: "alpha-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:] synonym: "CC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UOCLXMDMGBRAIB-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "methylchloroform" RELATED [NIST Chemistry WebBook:] synonym: "methyltrichloromethane" RELATED [ChemIDplus:] synonym: "trichloro-1,1,1-ethane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1731614 "Beilstein Registry Number" xref: ChemIDplus:71-55-6 "CAS Registry Number" xref: Gmelin:82076 "Gmelin Registry Number" xref: NIST Chemistry WebBook:71-55-6 "CAS Registry Number" is_a: CHEBI:36016 ! chloroethanes [Term] id: CHEBI:36016 name: chloroethanes is_a: CHEBI:23128 ! chloroalkane [Term] id: CHEBI:36018 name: 1,1,2-trichloroethane alt_id: CHEBI:167738 def: "A chloroethane that has formula C2H3Cl3." [] synonym: "1,1,2-Trichloraethan" RELATED [ChEBI:] synonym: "1,1,2-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2-trichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "beta-T" RELATED [NIST Chemistry WebBook:] synonym: "beta-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:] synonym: "ClCC(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UBOXGVDOUJQMTN-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1731726 "Beilstein Registry Number" xref: ChemIDplus:79-00-5 "CAS Registry Number" xref: Gmelin:239897 "Gmelin Registry Number" xref: NIST Chemistry WebBook:79-00-5 "CAS Registry Number" is_a: CHEBI:36016 ! chloroethanes [Term] id: CHEBI:3602 name: chloraminophenamide is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:36020 name: dotriacontane def: "An alkane that has formula C32H66." [] synonym: "bicetyl" RELATED [NIST Chemistry WebBook:] synonym: "C32H66" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]30-CH3" RELATED [IUPAC:] synonym: "dotriacontane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHMGJGNTMQDRQA-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "n-dotriacontane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1783260 "Beilstein Registry Number" xref: ChemIDplus:544-85-4 "CAS Registry Number" xref: NIST Chemistry WebBook:544-85-4 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:36021 name: octadec-9-enoic acid def: "An octadecenoic acid that has formula C18H34O2." [] synonym: "9-octadecenoic acid" RELATED [ChemIDplus:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQPPMHVWECSIRJ-LILDFLRNCV" RELATED InChIKey [ChEBI:] synonym: "octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1726541 "Beilstein Registry Number" xref: ChemIDplus:2027-47-6 "CAS Registry Number" xref: NIST Chemistry WebBook:2027-47-6 "CAS Registry Number" is_a: CHEBI:25634 ! octadecenoic acid relationship: has_parent_hydride CHEBI:37605 ! octadec-9-ene [Term] id: CHEBI:36022 name: octadec-6-enoic acid is_a: CHEBI:25634 ! octadecenoic acid [Term] id: CHEBI:36023 name: vaccenic acid def: "An octadecenoic acid that has formula C18H34O2." [] synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-LILDFLRNCZ" RELATED InChIKey [ChEBI:] synonym: "octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1726564 "Beilstein Registry Number" is_a: CHEBI:25634 ! octadecenoic acid relationship: is_conjugate_acid_of CHEBI:50498 ! vaccenate [Term] id: CHEBI:36024 name: trideca-2,6-dienoic acid is_a: CHEBI:27105 ! tridecadienoic acid [Term] id: CHEBI:36025 name: octadeca-9,11-dienoic acid def: "An octadecadienoic acid that has formula C18H32O2." [] synonym: "9,11-octadecadienoic acid" RELATED [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-LILDFLRNCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25627 ! octadecadienoic acid relationship: is_conjugate_acid_of CHEBI:38393 ! octadeca-9,11-dienoate [Term] id: CHEBI:36026 name: 1,1,2,2-tetrachloroethane alt_id: CHEBI:167807 def: "A chloroethane that has formula C2H2Cl4." [] synonym: "1,1,2,2-Tetrachloraethan" RELATED [ChEBI:] synonym: "1,1,2,2-tetrachlorethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-dichloro-2,2-dichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "acetylene tetrachloride" RELATED [ChemIDplus:] synonym: "C2H2Cl4" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPFMBZIOSGYJDE-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "s-Tetrachloroethane" RELATED [ChemIDplus:] synonym: "sym-Tetrachloroethane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:969206 "Beilstein Registry Number" xref: ChemIDplus:79-34-5 "CAS Registry Number" xref: Gmelin:184809 "Gmelin Registry Number" xref: NIST Chemistry WebBook:79-34-5 "CAS Registry Number" is_a: CHEBI:36016 ! chloroethanes [Term] id: CHEBI:36027 name: stilbenol is_a: CHEBI:26776 ! stilbenoid [Term] id: CHEBI:36028 name: 4,4'-dihydroxy-alpha-methylstilbene alt_id: CHEBI:20263 alt_id: CHEBI:31122 def: "A stilbenol that has formula C15H14O2." [] synonym: "4,4'-Dihydroxy-alpha-methylstilbene" EXACT [KEGG COMPOUND:] synonym: "4,4'-prop-1-ene-1,2-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(c1ccc(O)cc1)=C(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "C15H14O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PMNXCGMIMVLCRP-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:2581733 "Beilstein Registry Number" xref: KEGG COMPOUND:72108-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C13632 "KEGG COMPOUND" xref: UM-BBD:c0779 "UM-BBD compID" is_a: CHEBI:36027 ! stilbenol [Term] id: CHEBI:36029 name: butenoate synonym: "butenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:2580 ! unsaturated fatty acid anion is_a: CHEBI:58951 ! short-chain fatty acid anion [Term] id: CHEBI:36030 name: pentenoate synonym: "pentenoate" EXACT [ChEBI:] synonym: "pentenoates" RELATED [ChEBI:] is_a: CHEBI:2580 ! unsaturated fatty acid anion is_a: CHEBI:58951 ! short-chain fatty acid anion [Term] id: CHEBI:36031 name: docosenoic acid synonym: "C22H42O2" RELATED FORMULA [ChEBI:] synonym: "docosenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid [Term] id: CHEBI:36032 name: tetracosenoic acid synonym: "C24H46O2" RELATED FORMULA [ChEBI:] synonym: "tetracosenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid [Term] id: CHEBI:36033 name: icosatetraenoic acid synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "icosatetraenoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23899 ! icosanoid is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid [Term] id: CHEBI:36034 name: octadecynoic acid synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "octadecynoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:36035 name: icosa-5,8,11,13-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "eicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJAXPCZCTKDWBJ-PKSOQXRJCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36036 name: icosatrienoic acid synonym: "icosatrienoic acids" RELATED [ChEBI:] is_a: CHEBI:23899 ! icosanoid [Term] id: CHEBI:36037 name: (5Z,9E,14Z)-icosa-5,9,14-trienoic acid def: "An icosatrienoic acid that has formula C20H34O2." [] synonym: "(5Z,9E,14Z)-eicosa-5,9,14-trienoic acid" RELATED [ChEBI:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC\\C=C\\CC\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/b7-6-,12-11+,16-15-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIGEPZSNQRUPU-LXQLYTMHDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:36036 ! icosatrienoic acid [Term] id: CHEBI:36038 name: icosa-7,9,11,14-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "eicosa-7,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-14H,2-5,8,15-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDCGSBZGVNFCSW-PKSOQXRJCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36039 name: icosa-5,8,10,14-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "eicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-13,15-16H,2-5,8-9,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRVOHYJWSYEIDY-PKSOQXRJCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36040 name: icosa-6,8,11,14-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "eicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWPVTYBWOACIHU-PKSOQXRJCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36042 name: icosa-5,9,11,14-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "eicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=AIFURHAYMCAHOM-PKSOQXRJCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36043 name: antimicrobial drug def: "A drug used to treat or prevent microbial infections." [] synonym: "antimicrobial drugs" RELATED [ChEBI:] is_a: CHEBI:33281 ! antimicrobial agent is_a: CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:36044 name: antiviral drug def: "A substance used in the prophylaxis or therapy of virus diseases." [] synonym: "anti-viral drug" RELATED [ChEBI:] synonym: "anti-virus drug" RELATED [ChEBI:] synonym: "antiviral drugs" RELATED [ChEBI:] is_a: CHEBI:22587 ! antiviral agent is_a: CHEBI:36043 ! antimicrobial drug [Term] id: CHEBI:36045 name: icosa-6,8,10,14-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "eicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-15H,2-5,8-9,16-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDAIQLQFUMSCE-PKSOQXRJCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36046 name: icosatetraenedioic acid synonym: "icosatetraenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36047 name: antibacterial drug def: "A drug used to treat or prevent bacterial infections." [] synonym: "antibacterial drugs" RELATED [ChEBI:] is_a: CHEBI:33282 ! antibacterial agent is_a: CHEBI:36043 ! antimicrobial drug [Term] id: CHEBI:36048 name: arsanilate(1-) def: "The conjugate base of arsenilic acid." [] synonym: "C6H7AsNO3" RELATED FORMULA [ChEBI:] synonym: "hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/p-1/fC6H7AsNO3/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKNKHVGWJDPIRJ-WHORNQLACM" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:327879 "Gmelin Registry Number" is_a: CHEBI:50956 ! organoarsonic acid anion relationship: is_conjugate_base_of CHEBI:49477 ! arsanilic acid [Term] id: CHEBI:36049 name: sodium arsanilate def: "An organoarsonic acid salt that has formula C6H7AsNNaO3." [] synonym: "(4-aminophenyl)arsonic acid sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "Arsamin" RELATED [ChemIDplus:] synonym: "arsanilic acid sodium salt" RELATED [ChemIDplus:] synonym: "Atoxyl" RELATED [ChemIDplus:] synonym: "C6H7AsNNaO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1/fC6H7AsNO3.Na/h9H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OUFRIWNNMFWZTM-DSHUGMOQCY" RELATED InChIKey [ChEBI:] synonym: "monosodium (4-aminophenyl)arsonate" RELATED [ChemIDplus:] synonym: "sodium aminarsonate" RELATED [ChemIDplus:] synonym: "sodium anilarsonate" RELATED [ChemIDplus:] synonym: "sodium hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hydrogen 4-aminophenylarsonate" RELATED [ChemIDplus:] synonym: "sodium p-aminophenylarsonate" RELATED [ChemIDplus:] xref: Beilstein:5789398 "Beilstein Registry Number" xref: ChemIDplus:127-85-5 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:50957 ! organoarsonic acid salt relationship: has_part CHEBI:36048 ! arsanilate(1-) relationship: has_role CHEBI:36051 ! antisyphilitic drug [Term] id: CHEBI:3605 name: chloramphenicol palmitate alt_id: CHEBI:520999 def: "A palmitate ester that has formula C27H42Cl2N2O6." [] synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C27H42Cl2N2O6" RELATED FORMULA [ChEBI:] synonym: "CAP-palmitate" RELATED [ChemIDplus:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "chloramphenicol monopalmitate" RELATED [ChemIDplus:] synonym: "Chloramphenicol palmitate" EXACT [KEGG COMPOUND:] synonym: "Chloromycetin palmitate" RELATED BRAND_NAME [DrugBank:] synonym: "Detreopal" RELATED [ChemIDplus:] synonym: "InChI=1/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXKHGMGELZGJQE-DDNPWLOEDH" RELATED InChIKey [ChEBI:] synonym: "Quemicetina" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:2826438 "Beilstein Registry Number" xref: ChemIDplus:530-43-8 "CAS Registry Number" xref: DrugBank:DB00446 "DrugBank" xref: KEGG COMPOUND:530-43-8 "CAS Registry Number" xref: KEGG COMPOUND:C11726 "KEGG COMPOUND" xref: KEGG DRUG:D01072 "KEGG DRUG" xref: Patent:US2662906 "Patent" is_a: CHEBI:25835 ! palmitate ester relationship: has_functional_parent CHEBI:17698 ! chloramphenicol [Term] id: CHEBI:36050 name: antitreponemal drug def: "A drug used in the treatment of infections with bacteria of the genus Treponema." [] synonym: "antitreponemal agent" RELATED [ChEBI:] synonym: "antitreponemal drugs" RELATED [ChEBI:] is_a: CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:36051 name: antisyphilitic drug def: "A substance that is used in the treatment of syphilis." [] synonym: "antisyphilitic agent" RELATED [ChEBI:] synonym: "antisyphilitic agents" RELATED [ChEBI:] synonym: "antisyphilitic drugs" RELATED [ChEBI:] synonym: "antisyphilitics" RELATED [ChEBI:] is_a: CHEBI:36050 ! antitreponemal drug [Term] id: CHEBI:36053 name: acaricide drug def: "A drug used to treat infestations with arthropods of the subclass Acari (mites and ticks)." [] synonym: "acaricide drugs" RELATED [ChEBI:] is_a: CHEBI:22153 ! acaricide is_a: CHEBI:35442 ! antiparasitic drug [Term] id: CHEBI:36054 name: benzoate ester def: "Esters of benzoic acid." [] synonym: "benzoate ester" EXACT [ChEBI:] synonym: "benzoate esters" RELATED [ChEBI:] synonym: "benzoic acid esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:22723 ! benzoic acids [Term] id: CHEBI:36055 name: furoic acid synonym: "furoic acids" RELATED [ChEBI:] is_a: CHEBI:24129 ! furans is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:36056 name: furancarboxylate synonym: "furancarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:36057 name: crinan def: "An isoquinoline alkaloid fundamental parent that has formula C16H19NO2." [] synonym: "[H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "C16H19NO2" RELATED FORMULA [ChEBI:] synonym: "crinan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTBHTKZYHPDQSN-HZPDHXFCBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:6149358 "Beilstein Registry Number" xref: Beilstein:89796 "Beilstein Registry Number" is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:36058 name: daphnane def: "A tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids." [] synonym: "[H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C" RELATED SMILES [ChEBI:] synonym: "C22H37N" RELATED FORMULA [ChEBI:] synonym: "daphnane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGPFADLKIPZYRE-OWLUANBVBX" RELATED InChIKey [ChEBI:] is_a: CHEBI:23847 ! diterpene alkaloid is_a: CHEBI:38525 ! terpene alkaloid fundamental parent [Term] id: CHEBI:36059 name: hydroxy monocarboxylic acid anion def: "Any carboxylic acid derivative carrying a single carboxylate group and at least one hydroxy substituent." [] synonym: "hydroxy monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:36060 name: octa-2,4,7-trienoate is_a: CHEBI:25653 ! octatrienoate [Term] id: CHEBI:36061 name: octa-2,4-dienoate is_a: CHEBI:25637 ! octadienoate [Term] id: CHEBI:36062 name: 3,4-dihydroxybenzoic acid alt_id: CHEBI:1380 alt_id: CHEBI:151524 alt_id: CHEBI:16798 alt_id: CHEBI:19879 alt_id: CHEBI:20270 alt_id: CHEBI:20272 alt_id: CHEBI:41912 def: "A dihydroxybenzoic acid that has formula C7H6O4." [] synonym: "3,4-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4,5-Dihydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "4-Carboxy-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YQUVCSBJEUQKSH-KZFATGLACZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Protocatechuic acid" RELATED [ChemIDplus:] synonym: "Protocatechuic acid" RELATED [KEGG COMPOUND:] synonym: "Protocatehuic acid" RELATED [ChemIDplus:] xref: ChemIDplus:99-50-3 "CAS Registry Number" xref: KEGG COMPOUND:99-50-3 "CAS Registry Number" xref: KEGG COMPOUND:C00230 "KEGG COMPOUND" is_a: CHEBI:23778 ! dihydroxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:36241 ! 3,4-dihydroxybenzoate [Term] id: CHEBI:36063 name: oxytocic def: "A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients)." [] synonym: "oxytocic" EXACT [ChEBI:] synonym: "oxytocic agents" RELATED [ChEBI:] synonym: "oxytocic drugs" RELATED [ChEBI:] synonym: "uterine stimulants" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:36064 name: taxane def: "A diterpene that has formula C20H36." [] synonym: "(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus:] synonym: "(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKPFODGZWDEEBT-QFIAKTPHBY" RELATED InChIKey [ChEBI:] synonym: "taxane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1605-68-1 "CAS Registry Number" is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36065 name: (S)-halothane def: "A halothane that has formula C2HBrClF3." [] synonym: "(2S)-2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)[C@@H](Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCQZXOMGPXTTIC-PVQJCKRUBN" RELATED InChIKey [ChEBI:] xref: Beilstein:9999460 "Beilstein Registry Number" is_a: CHEBI:5615 ! halothane relationship: is_enantiomer_of CHEBI:49646 ! (R)-halothane [Term] id: CHEBI:36066 name: prostaglandins Falpha synonym: "O[C@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26340 ! prostaglandins F [Term] id: CHEBI:36067 name: prostaglandins Fbeta synonym: "O[C@@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26340 ! prostaglandins F [Term] id: CHEBI:36068 name: cyclo-trialuminium def: "A triatomic aluminium that has formula Al3." [] synonym: "[Al]1[Al]=[Al]1" RELATED SMILES [ChEBI:] synonym: "Al3" RELATED [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "cyclo-trialuminium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/3Al" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQKXUNYYCYYKT-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "trialuminum" RELATED [ChEBI:] xref: Gmelin:952 "Gmelin Registry Number" is_a: CHEBI:33631 ! triatomic aluminium [Term] id: CHEBI:36069 name: tridecaatomic aluminium synonym: "Al13" RELATED FORMULA [ChEBI:] synonym: "tridecaatomic aluminum" RELATED [ChEBI:] is_a: CHEBI:33736 ! polyaluminium cluster [Term] id: CHEBI:36070 name: cyclo-trialuminide(1-) def: "A triatomic aluminium that has formula Al3." [] synonym: "[Al]1=[Al-]=[Al]1" RELATED SMILES [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "Al3(-)" RELATED [IUPAC:] synonym: "cyclo-trialuminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/3Al/q;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SAFPKZVKJOBAIB-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Gmelin:485527 "Gmelin Registry Number" is_a: CHEBI:33631 ! triatomic aluminium [Term] id: CHEBI:36071 name: cyclo-trialuminium(1+) def: "A triatomic aluminium that has formula Al3." [] synonym: "[Al+]1[Al]=[Al]1" RELATED SMILES [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "cyclo-trialuminium(1+)" EXACT [ChEBI:] synonym: "InChI=1/3Al/q;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQABLCVSFLKBHZ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Gmelin:532353 "Gmelin Registry Number" is_a: CHEBI:33631 ! triatomic aluminium [Term] id: CHEBI:36072 name: organic prosthetic-group protein synonym: "organic prosthetic group protein" RELATED [COMe:] synonym: "organic prosthetic group proteins" RELATED [ChEBI:] xref: COMe:PRX000230 "COMe" is_a: CHEBI:33837 ! conjugated protein [Term] id: CHEBI:36073 name: heme-thiolate prosthetic group alt_id: CHEBI:24488 alt_id: CHEBI:5652 synonym: "Fe(por)(SG.Cys)*" RELATED [COMe:] synonym: "heme-thiolate" RELATED [UniProt:] synonym: "heme-thiolate prosthetic group" EXACT [IUBMB:] synonym: "Heme-thiolate(P-450)" RELATED [KEGG COMPOUND:] xref: COMe:BIM000134 "COMe" xref: KEGG COMPOUND:C05009 "KEGG COMPOUND" is_a: CHEBI:30413 ! heme [Term] id: CHEBI:36074 name: heme-thiolate protein synonym: "haem-thiolate protein" RELATED [COMe:] synonym: "heme-thiolate proteins" RELATED [IUBMB:] xref: COMe:PRX000150 "COMe" is_a: CHEBI:35137 ! hemoprotein relationship: has_part CHEBI:36073 ! heme-thiolate prosthetic group [Term] id: CHEBI:36075 name: prostaglandin F3alpha alt_id: CHEBI:26328 alt_id: CHEBI:8518 def: "A prostaglandins Falpha that has formula C20H32O5." [] synonym: "(5Z,13E,15S,17Z)-9alpha,11alpha,15-trihydroxyprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=SAKGBZWJAIABSY-BBPSGZKEDK" RELATED InChIKey [ChEBI:] synonym: "PGF3alpha" RELATED [ChemIDplus:] synonym: "Prostaglandin F3alpha" EXACT [KEGG COMPOUND:] xref: ChemIDplus:745-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C06476 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010138 "LIPID MAPS instance" is_a: CHEBI:36066 ! prostaglandins Falpha [Term] id: CHEBI:36076 name: L-topaquinone def: "A topaquinone that has formula C9H9NO5." [] synonym: "(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "6-hydroxydopa quinone" RELATED [ChemIDplus:] synonym: "C9H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGMJSPIGDFKRRO-GEGGYDGMDD" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "topa quinone" RELATED [ChemIDplus:] synonym: "topaquinone" RELATED [ChemIDplus:] xref: ChemIDplus:64192-68-3 "CAS Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:36077 ! topaquinone [Term] id: CHEBI:36077 name: topaquinone def: "An alpha-amino acid that has formula C9H9NO5." [] synonym: "2,4,5-trihydroxyphenylalanine quinone" RELATED [ChEBI:] synonym: "2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGMJSPIGDFKRRO-YHMJCDSICS" RELATED InChIKey [ChEBI:] synonym: "NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2850806 "Beilstein Registry Number" is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:36078 name: cholanoid alt_id: CHEBI:22867 alt_id: CHEBI:50419 synonym: "bile acids and derivatives" RELATED [LIPID MAPS:] synonym: "cholanoids" RELATED [ChEBI:] xref: LIPID MAPS:LMST04 "LIPID MAPS class" is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35519 ! cholane [Term] id: CHEBI:36079 name: polypeptide-derived cofactor synonym: "protein-derived cofactor" RELATED [ChEBI:] is_a: CHEBI:33247 ! organic group relationship: has_role CHEBI:23357 ! cofactor [Term] id: CHEBI:36080 name: protein alt_id: CHEBI:13677 alt_id: CHEBI:14911 def: "A biological macromolecule minimally consisting of one polypeptide chain synthesized at the ribosome." [] synonym: "[protein]" RELATED [UniProt:] synonym: "proteins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33695 ! information biomacromolecule relationship: has_part CHEBI:16541 ! protein polypeptide chain [Term] id: CHEBI:36081 name: kopsan def: "An indole alkaloid fundamental parent that has formula C20H24N2." [] synonym: "[H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3" RELATED SMILES [ChEBI:] synonym: "C20H24N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14+,17+,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLHICAHYXYIJFE-QVUQGWAFBV" RELATED InChIKey [ChEBI:] synonym: "kopsan" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:758913 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:36084 name: dihydroxybenzoate synonym: "dihydroxybenzoate" EXACT [ChEBI:] synonym: "dihydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:24675 ! hydroxybenzoate [Term] id: CHEBI:36085 name: trihydroxybenzoate synonym: "trihydroxybenzoates" RELATED [ChEBI:] is_a: CHEBI:24675 ! hydroxybenzoate [Term] id: CHEBI:36086 name: sulfonatobenzoate synonym: "sulfonatobenzoates" RELATED [ChEBI:] is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:36087 name: cinnamate ester synonym: "cinnamate ester" EXACT [ChEBI:] synonym: "cinnamate esters" RELATED [ChEBI:] is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:23252 ! cinnamic acids [Term] id: CHEBI:36088 name: thromboxanes A synonym: "[*][C@@H]1[C@@H]([*])O[C@H]2C[C@@H]1O2" RELATED SMILES [ChEBI:] synonym: "TXA" RELATED [ChEBI:] is_a: CHEBI:26995 ! thromboxane [Term] id: CHEBI:36090 name: 4-coumaric acid alt_id: CHEBI:20348 alt_id: CHEBI:20405 def: "A deaminated derivative of phenylalanine." [] synonym: "3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-coumaric acid" EXACT [ChemIDplus:] synonym: "4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "[H]C(=Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "beta-[4-hydroxyphenyl]acrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSWKAQJJWESNS-WXRBYKJCCN" RELATED InChIKey [ChEBI:] synonym: "p-coumaric acid" RELATED [ChemIDplus:] synonym: "p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "p-hydroxyphenylacrylic acid" RELATED [ChemIDplus:] synonym: "para-coumaric acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2207381 "Beilstein Registry Number" xref: ChemIDplus:7400-08-0 "CAS Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: NIST Chemistry WebBook:7400-08-0 "CAS Registry Number" is_a: CHEBI:23401 ! coumaric acid relationship: is_conjugate_acid_of CHEBI:32373 ! 4-coumarate [Term] id: CHEBI:36091 name: cinnamates is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:36092 name: clavulone def: "A class of esterified prostanoids obtained from marine corals." [] synonym: "clavulones" RELATED [ChEBI:] xref: LIPID MAPS:LMFA0312 "LIPID MAPS class" is_a: CHEBI:26347 ! prostanoid [Term] id: CHEBI:36093 name: inorganic chloride salt synonym: "inorganic chloride salts" RELATED [ChEBI:] is_a: CHEBI:23114 ! chloride salt is_a: CHEBI:24839 ! inorganic salt [Term] id: CHEBI:36094 name: organic chloride salt synonym: "organic chloride salts" RELATED [ChEBI:] is_a: CHEBI:23114 ! chloride salt is_a: CHEBI:51069 ! organic halide salt [Term] id: CHEBI:36095 name: flavonoid fundamental parent synonym: "flavonoid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 ! natural product fundamental parent is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:36096 name: cyclohexanecarboxylic acid alt_id: CHEBI:23477 alt_id: CHEBI:36082 alt_id: CHEBI:4012 def: "A monocarboxylic acid that has formula C7H12O2." [] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "carboxycyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "Cyclohexancarbonsaeure" RELATED [ChEBI:] synonym: "Cyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexanoic acid" RELATED [ChemIDplus:] synonym: "cyclohexylcarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexylformic acid" RELATED [ChemIDplus:] synonym: "cyclohexylmethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Hexahydrobenzoic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NZNMSOFKMUBTKW-FZOZFQFYCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCCCC1" RELATED SMILES [ChEBI:] xref: Beilstein:970529 "Beilstein Registry Number" xref: ChemIDplus:98-89-5 "CAS Registry Number" xref: Gmelin:50010 "Gmelin Registry Number" xref: KEGG COMPOUND:98-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C09822 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-89-5 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:27804 ! cyclohexanecarboxylate [Term] id: CHEBI:36099 name: neoflavan def: "A flavanoid fundamental parent that has formula C15H14O." [] synonym: "4-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1CC(c2ccccc2)c2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFEQKJXHQOTTKE-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "neoflavan" EXACT [IUPAC:] xref: Beilstein:154168 "Beilstein Registry Number" is_a: CHEBI:38671 ! flavanoid fundamental parent [Term] id: CHEBI:36100 name: (S)-isoflavan def: "An isoflavan that has formula C15H14O." [] synonym: "(3S)-3-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2C[C@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQSGBRGJHSRFN-CQSZACIVBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1426524 "Beilstein Registry Number" is_a: CHEBI:38740 ! isoflavan relationship: is_enantiomer_of CHEBI:36101 ! (R)-isoflavan [Term] id: CHEBI:36101 name: (R)-isoflavan def: "An isoflavan that has formula C15H14O." [] synonym: "(3R)-3-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2C[C@@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQSGBRGJHSRFN-AWEZNQCLBY" RELATED InChIKey [ChEBI:] xref: Beilstein:7250036 "Beilstein Registry Number" is_a: CHEBI:38740 ! isoflavan relationship: is_enantiomer_of CHEBI:36100 ! (S)-isoflavan [Term] id: CHEBI:36102 name: (2R)-flavan def: "A flavan that has formula C15H14O." [] synonym: "(2R)-2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2O[C@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLIPNRNLBQTAU-OAHLLOKOBJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:38691 ! flavan relationship: is_enantiomer_of CHEBI:36103 ! (2S)-flavan [Term] id: CHEBI:36103 name: (2S)-flavan def: "A flavan that has formula C15H14O." [] synonym: "(2S)-2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2O[C@@H]1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLIPNRNLBQTAU-HNNXBMFYBA" RELATED InChIKey [ChEBI:] xref: Beilstein:6921727 "Beilstein Registry Number" xref: Beilstein:8683796 "Beilstein Registry Number" xref: LIPID MAPS:LMPK12020000 "LIPID MAPS instance" is_a: CHEBI:38691 ! flavan relationship: is_enantiomer_of CHEBI:36102 ! (2R)-flavan [Term] id: CHEBI:36104 name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid def: "A cyclohexadienecarboxylic acid that has formula C7H8O4." [] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-BGGKNDAXCI" RELATED InChIKey [ChEBI:] synonym: "OC1C=CC=CC1(O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2832887 "Beilstein Registry Number" xref: KEGG COMPOUND:60463-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C04634 "KEGG COMPOUND" is_a: CHEBI:23468 ! cyclohexadienecarboxylic acid relationship: is_conjugate_acid_of CHEBI:17708 ! 1,6-dihydroxycyclohexa-2,4-dienecarboxylate [Term] id: CHEBI:36105 name: (2R)-flavanone def: "A flavanone that has formula C15H12O2." [] synonym: "(2R)-2-phenyl-2,3-dihydro-4H-chromen-4-one" RELATED [ChEBI:] synonym: "C15H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZONYXWQDUYMKFB-OAHLLOKOBV" RELATED InChIKey [ChEBI:] synonym: "O=C1C[C@@H](Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:5379357 "Beilstein Registry Number" xref: Beilstein:85289 "Beilstein Registry Number" is_a: CHEBI:5070 ! flavanone relationship: has_parent_hydride CHEBI:36102 ! (2R)-flavan relationship: is_enantiomer_of CHEBI:15606 ! (2S)-flavanone [Term] id: CHEBI:36106 name: 2-naphthoic acid alt_id: CHEBI:19725 alt_id: CHEBI:287597 alt_id: CHEBI:30900 alt_id: CHEBI:34299 def: "A naphthoic acid that has formula C11H8O2." [] synonym: "2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "2-Naphthalenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-Naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "beta-naphthoic acid" RELATED [ChemIDplus:] synonym: "beta-Naphthoic acid" RELATED [KEGG COMPOUND:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UOBYKYZJUGYBDK-XWKXFZRBCE" RELATED InChIKey [ChEBI:] synonym: "isonaphthoic acid" RELATED [ChemIDplus:] synonym: "naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:972039 "Beilstein Registry Number" xref: ChemIDplus:93-09-4 "CAS Registry Number" xref: Gmelin:185326 "Gmelin Registry Number" xref: KEGG COMPOUND:93-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C14101 "KEGG COMPOUND" xref: NIST Chemistry WebBook:93-09-4 "CAS Registry Number" is_a: CHEBI:25483 ! naphthoic acid relationship: is_conjugate_acid_of CHEBI:36107 ! 2-naphthoate [Term] id: CHEBI:36107 name: 2-naphthoate alt_id: CHEBI:19724 alt_id: CHEBI:30902 def: "A naphthoate that has formula C11H7O2." [] synonym: "2-naphthoate(1-)" RELATED [ChEBI:] synonym: "[O-]C(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1/fC11H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOBYKYZJUGYBDK-FMSXMSMACU" RELATED InChIKey [ChEBI:] synonym: "naphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3905271 "Beilstein Registry Number" xref: Gmelin:329643 "Gmelin Registry Number" is_a: CHEBI:25482 ! naphthoate relationship: is_conjugate_base_of CHEBI:36106 ! 2-naphthoic acid [Term] id: CHEBI:36108 name: 1-hydroxy-2-naphthoic acid alt_id: CHEBI:19050 alt_id: CHEBI:480325 alt_id: CHEBI:634 def: "A 2-naphthoic acid carrying a hydroxy substituent at the 1-position." [] synonym: "1-hydroxy-2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "1-hydroxynaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Naphthol-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-carboxy-1-naphthol" RELATED [ChemIDplus:] synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=SJJCQDRGABAVBB-NDKGDYFDCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2ccccc2c1O" RELATED SMILES [ChEBI:] xref: Beilstein:974438 "Beilstein Registry Number" xref: ChemIDplus:86-48-6 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:721746 "Gmelin Registry Number" xref: KEGG COMPOUND:86-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C03203 "KEGG COMPOUND" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36106 ! 2-naphthoic acid relationship: is_conjugate_acid_of CHEBI:15992 ! 1-hydroxy-2-naphthoate [Term] id: CHEBI:36109 name: piperidinecarboxylate synonym: "piperidinecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:3611 name: chlordiazepoxide alt_id: CHEBI:102431 alt_id: CHEBI:369186 alt_id: CHEBI:435565 synonym: "7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide" RELATED [NIST Chemistry WebBook:] synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP" RELATED [NIST Chemistry WebBook:] synonym: "chlordiazepoxide" RELATED INN [ChemIDplus:] synonym: "chlordiazepoxide base" RELATED [DrugBank:] synonym: "chlordiazepoxidum" RELATED INN [ChemIDplus:] synonym: "clopoxide" RELATED [NIST Chemistry WebBook:] synonym: "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1" RELATED SMILES [ChEBI:] synonym: "Helogaphen" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ANTSCNMPPGJYLG-GPQMBLKYCL" RELATED InChIKey [ChEBI:] synonym: "Libritabs" RELATED BRAND_NAME [ChemIDplus:] synonym: "methaminodiazepoxide" RELATED [ChemIDplus:] synonym: "Multum" RELATED BRAND_NAME [DrugBank:] synonym: "Risolid" RELATED BRAND_NAME [DrugBank:] synonym: "Silibrin" RELATED BRAND_NAME [DrugBank:] synonym: "Tropium" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:550356 "Beilstein Registry Number" xref: ChemIDplus:58-25-3 "CAS Registry Number" xref: DrugBank:DB00475 "DrugBank" xref: KEGG DRUG:D00267 "KEGG DRUG" xref: NIST Chemistry WebBook:58-25-3 "CAS Registry Number" xref: Patent:US2893992 "Patent" is_a: CHEBI:22720 ! benzodiazepine is_a: CHEBI:35580 ! N-oxide is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:36110 name: pipecolate alt_id: CHEBI:26141 alt_id: CHEBI:30914 def: "A piperidinecarboxylate that has formula C6H10NO2." [] synonym: "[O-]C(=O)C1CCCCN1" RELATED SMILES [ChEBI:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/fC6H10NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-VNRJPDHPCF" RELATED InChIKey [ChEBI:] synonym: "piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36109 ! piperidinecarboxylate relationship: is_conjugate_base_of CHEBI:17964 ! pipecolic acid [Term] id: CHEBI:36112 name: pyridinedicarboxylic acid synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "pyridinedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36113 name: 3-hydroxy-2-phenylchromenylium def: "An anthocyanidin cation that has formula C15H11O2." [] synonym: "3-hydroxy-2-phenylchromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10H/p+1/fC15H11O2/h16H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYLGOENUAIGTQA-FMDBHGRDCI" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2ccccc2[o+]c1-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1378417 "Beilstein Registry Number" is_a: CHEBI:16366 ! anthocyanidin cation [Term] id: CHEBI:36114 name: chromenylium def: "A chromene that has formula C9H7O." [] synonym: "c1ccc2[o+]cccc2c1" RELATED SMILES [ChEBI:] synonym: "C9H7O" RELATED FORMULA [ChEBI:] synonym: "chromenium" RELATED [ChEBI:] synonym: "chromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPBGLQJDCUZXEF-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1562952 "Beilstein Registry Number" is_a: CHEBI:23232 ! chromenes is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:36115 name: 1H-isochromene def: "An isochromene that has formula C9H8O." [] synonym: "1H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1OC=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MFJCPDOGFAYSTF-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:109937 "Beilstein Registry Number" is_a: CHEBI:36117 ! isochromene relationship: is_tautomer_of CHEBI:36116 ! 3H-isochromene [Term] id: CHEBI:36116 name: 3H-isochromene def: "An isochromene that has formula C9H8O." [] synonym: "3H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1OC=c2ccccc2=C1" RELATED SMILES [ChEBI:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PRZZTRULFLCGBS-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36117 ! isochromene relationship: is_tautomer_of CHEBI:36115 ! 1H-isochromene [Term] id: CHEBI:36117 name: isochromene synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "isochromene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38761 ! isochromenes [Term] id: CHEBI:36119 name: isochromenylium def: "An isochromene that has formula C9H7O." [] synonym: "c1ccc2c[o+]ccc2c1" RELATED SMILES [ChEBI:] synonym: "C9H7O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQZLFOAQOCSCBJ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "isochromenium" RELATED [ChEBI:] synonym: "isochromenylium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:38761 ! isochromenes [Term] id: CHEBI:3612 name: chlordiazepoxide hydrochloride def: "A hydrochloride that has formula C16H14ClN3O.HCl." [] synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "A-Poxide" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ansiacal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Balance" RELATED BRAND_NAME [DrugBank:] synonym: "Benzodiapin" RELATED BRAND_NAME [ChemIDplus:] synonym: "C16H14ClN3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C16H15Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Cebrum" RELATED BRAND_NAME [ChemIDplus:] synonym: "chlordiazepoxide monohydrochloride" RELATED [ChemIDplus:] synonym: "Cl.CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1" RELATED SMILES [ChEBI:] synonym: "Elenium" RELATED BRAND_NAME [DrugBank:] synonym: "Equibral" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H/f/h18H;" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLFJMQTNDSRFU-CFRBESKZCK" RELATED InChIKey [ChEBI:] synonym: "Labican" RELATED BRAND_NAME [ChemIDplus:] synonym: "Lentotran" RELATED BRAND_NAME [ChemIDplus:] synonym: "Librium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Psichial" RELATED BRAND_NAME [ChemIDplus:] synonym: "Reliberan" RELATED BRAND_NAME [ChemIDplus:] synonym: "Seren Vita" RELATED BRAND_NAME [ChemIDplus:] synonym: "Viansin" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:3639552 "Beilstein Registry Number" xref: ChemIDplus:438-41-5 "CAS Registry Number" xref: DrugBank:DB00475 "DrugBank" xref: KEGG DRUG:D00693 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3611 ! chlordiazepoxide relationship: has_role CHEBI:35474 ! anxiolytic drug [Term] id: CHEBI:36120 name: pyrylium def: "A member of the pyryliums that has formula C5H5O." [] synonym: "c1cc[o+]cc1" RELATED SMILES [ChEBI:] synonym: "C5H5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVIICGIFSIBFOG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "pyrylium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1421881 "Beilstein Registry Number" xref: Gmelin:558560 "Gmelin Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:59657 ! pyryliums [Term] id: CHEBI:36121 name: flavylium def: "A flavonoid fundamental parent that has formula C15H11O." [] synonym: "2-phenylchromenylium" RELATED [IUPAC:] synonym: "C15H11O" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccc2ccccc2[o+]1" RELATED SMILES [ChEBI:] synonym: "flavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWKFECICNXDNOQ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:1426787 "Beilstein Registry Number" is_a: CHEBI:36095 ! flavonoid fundamental parent relationship: has_parent_hydride CHEBI:36114 ! chromenylium [Term] id: CHEBI:36122 name: pelargonidin 3-O-beta-D-glucoside chloride def: "An anthocyanin chloride that has formula C21H21ClO10." [] synonym: "3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C21H21ClO10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1/fC21H21O10.Cl/h23-25H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAHGSEFWVUVGGL-FPAZNFMLDT" RELATED InChIKey [ChEBI:] xref: Beilstein:3901091 "Beilstein Registry Number" xref: ChemIDplus:18466-51-8 "CAS Registry Number" is_a: CHEBI:38698 ! anthocyanin chlorides relationship: has_part CHEBI:31967 ! pelargonidin 3-O-beta-D-glucoside [Term] id: CHEBI:36123 name: cyclitol carboxylic acid synonym: "cyclitol carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:36124 name: (+)-quinic acid alt_id: CHEBI:584257 def: "A quinic acid that has formula C7H12O6." [] synonym: "(1R,3S,4R,5S)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAWZDTNXLSGCEK-NDYINWRDDP" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2212410 "Beilstein Registry Number" is_a: CHEBI:26493 ! quinic acid relationship: is_enantiomer_of CHEBI:17521 ! (-)-quinic acid [Term] id: CHEBI:36125 name: cyclitol carboxylic acid anion synonym: "cyclitol carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:36126 name: cyclohexenecarboxylate synonym: "cyclohexenecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:36128 name: cyclopropanecarboxylate def: "A monocarboxylic acid anion that has formula C4H5O2." [] synonym: "[O-]C(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1/fC4H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMGUBTXCNDTFJI-CEKCMKIUCD" RELATED InChIKey [ChEBI:] xref: Beilstein:3537480 "Beilstein Registry Number" xref: Gmelin:745858 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:36129 name: pentenedioic acid synonym: "pentenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36130 name: cyclic terpene ketone is_a: CHEBI:26872 ! terpene ketone is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:36132 name: alicyclic ketone is_a: CHEBI:3992 ! cyclic ketone relationship: has_parent_hydride CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:36133 name: pentenedioate synonym: "pentenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:36134 name: glutaconate(2-) def: "A pentenedioate that has formula C5H4O4." [] synonym: "[H]C(CC([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-JTODJWIDCT" RELATED InChIKey [ChEBI:] synonym: "pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36133 ! pentenedioate relationship: is_conjugate_base_of CHEBI:36462 ! glutaconate(1-) [Term] id: CHEBI:3614 name: chlorhexidine alt_id: CHEBI:148849 def: "A bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge." [] synonym: "1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)" RELATED [ChemIDplus:] synonym: "C22H30Cl2N10" RELATED FORMULA [ChEBI:] synonym: "C22H30Cl2N10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorhexidine" EXACT [KEGG COMPOUND:] synonym: "Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/f/h25-34H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHXZTYHSJHQHIJ-FEWMDXPOCG" RELATED InChIKey [ChEBI:] synonym: "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide" RELATED [ChemIDplus:] xref: Beilstein:2826432 "Beilstein Registry Number" xref: ChemIDplus:55-56-1 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: KEGG COMPOUND:55-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C06902 "KEGG COMPOUND" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:53662 ! biguanides relationship: has_functional_parent CHEBI:3095 ! biguanide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:36140 name: cyclopentanones is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:36141 name: quinone alt_id: CHEBI:13684 alt_id: CHEBI:26517 def: "Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)." [] synonym: "a quinone" RELATED [UniProt:] synonym: "Chinon" RELATED [ChEBI:] synonym: "quinone" EXACT [IUPAC:] synonym: "quinones" RELATED [ChEBI:] synonym: "quinones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:36142 name: levuglandin def: "Seco-prostaglandins related formally to the corresponding prostaglandins by aldol condensation." [] synonym: "levuglandins" RELATED [ChEBI:] is_a: CHEBI:23899 ! icosanoid [Term] id: CHEBI:36143 name: miboplatin def: "A platinum coordination entity that has formula C11H18N2O4Pt." [] synonym: "(SP-4-3)-[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']{1-[(2R)-pyrrolidin-2-yl-kappaN]methanamine-kappaN}platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N]1([H])C[C@@]2([H])CCC[N]2([H])[Pt]11OC(=O)C2(CCC2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "C11H18N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O4.C5H12N2.Pt/c7-4(8)6(5(9)10)2-1-3-6;6-4-5-2-1-3-7-5;/h1-3H2,(H,7,8)(H,9,10);5,7H,1-4,6H2;/q;;+2/p-2/t;5-;/m.1./s1/fC6H6O4.C5H12N2.Pt/q-2;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XXUHLUDUCZQMDI-KMACHQJNDM" RELATED InChIKey [ChEBI:] synonym: "miboplatin" EXACT [ChemIDplus:] xref: ChemIDplus:103775-75-3 "CAS Registry Number" xref: Gmelin:488680 "Gmelin Registry Number" is_a: CHEBI:33862 ! platinum coordination entity is_a: CHEBI:38260 ! pyrrolidines relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:36144 name: ferriheme b def: "A heme b that has formula C34H32FeN4O4." [] synonym: "(protoporphyrinato)iron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(ppIX)](+)" RELATED [IUPAC:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "ferriheme" RELATED [ChEBI:] synonym: "ferriprotoheme" RELATED [ChEBI:] synonym: "InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GGIDWJQWCUJYRY-GLDYWSIJDL" RELATED InChIKey [ChEBI:] synonym: "protoferriheme" RELATED [ChEBI:] xref: Beilstein:4932321 "Beilstein Registry Number" xref: Gmelin:738065 "Gmelin Registry Number" is_a: CHEBI:26355 ! heme b is_a: CHEBI:38574 ! ferriheme [Term] id: CHEBI:36145 name: oxo dicarboxylic acid synonym: "oxo dicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25754 ! oxo carboxylic acid is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36147 name: oxo dicarboxylate synonym: "oxo dicarboxylates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:36148 name: 4-hydroxy-2-oxoglutarate(1-) relationship: has_functional_parent CHEBI:35907 ! glutarate(1-) relationship: is_conjugate_acid_of CHEBI:17742 ! 4-hydroxy-2-oxoglutarate(2-) relationship: is_conjugate_base_of CHEBI:30923 ! 4-hydroxy-2-oxoglutaric acid [Term] id: CHEBI:36149 name: 2-hydroxyglutarate(1-) relationship: has_functional_parent CHEBI:35907 ! glutarate(1-) relationship: is_conjugate_acid_of CHEBI:11596 ! 2-hydroxyglutarate(2-) relationship: is_conjugate_base_of CHEBI:17084 ! 2-hydroxyglutaric acid [Term] id: CHEBI:36151 name: heptenoic acid synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "heptenoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:25377-46-2 "CAS Registry Number" is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:36152 name: hept-2-enoic acid def: "A heptenoic acid that has formula C7H12O2." [] synonym: "2-heptenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(CCCC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "alpha-heptenoic acid" RELATED [LIPID MAPS:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YURNCBVQZBJDAJ-FZOZFQFYCL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18999-28-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01030012 "LIPID MAPS instance" xref: NIST Chemistry WebBook:18999-28-5 "CAS Registry Number" is_a: CHEBI:36151 ! heptenoic acid [Term] id: CHEBI:36153 name: 2,6-dimethyl-5-methylenehept-2-enoic acid relationship: has_functional_parent CHEBI:36152 ! hept-2-enoic acid [Term] id: CHEBI:36154 name: heptadienedioate synonym: "heptadienedioates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:36155 name: 4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36154 ! heptadienedioate [Term] id: CHEBI:36157 name: muconate def: "A hexadienedioate that has formula C6H4O4." [] synonym: "[H]C(C=C([H])C([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/fC6H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-BDJQBWFMCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:24552 ! hexadienedioate relationship: is_conjugate_base_of CHEBI:36504 ! 5-carboxypenta-2,4-dienoate [Term] id: CHEBI:36158 name: metalloprotoporphyrin def: "A metal--protoporphyrin coordination complex." [] synonym: "metalloprotoporphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 ! metalloporphyrin is_a: CHEBI:26361 ! protoporphyrins [Term] id: CHEBI:36159 name: protoporphyrinate def: "A protoporphyrin that has formula C34H32N4O4." [] synonym: "C34H32N4O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/fC34H32N4O4/h39,41H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PRFMATRBBQRQBM-AZCNXEJZDM" RELATED InChIKey [ChEBI:] synonym: "ppIX" RELATED [IUPAC:] synonym: "ppIX(2-)" RELATED [ChEBI:] synonym: "protoporphyrinate" EXACT IUPAC_NAME [IUPAC:] synonym: "protoporphyrinate IX" RELATED [IUPAC:] xref: Gmelin:735458 "Gmelin Registry Number" is_a: CHEBI:26361 ! protoporphyrins relationship: is_conjugate_base_of CHEBI:15430 ! protoporphyrin [Term] id: CHEBI:36160 name: protoporphyrin monomethyl ester synonym: "3-[8,13-diethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoic acid" RELATED [JCBN:] synonym: "C35H36N4O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26/h8-9,14-17,36,39H,1-2,10-13H2,3-7H3,(H,40,41)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-/f/h40H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQTUZBGPJOOSQY-PNMKBWQVDN" RELATED InChIKey [ChEBI:] synonym: "protoporphyrin IX monomethyl ester" RELATED [ChemIDplus:] xref: Beilstein:4834384 "Beilstein Registry Number" xref: ChemIDplus:16053-68-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:15430 ! protoporphyrin [Term] id: CHEBI:36161 name: hematin def: "A heme b that has formula C34H33FeN4O5." [] synonym: "[Fe(ppIX)(OH)]" RELATED [IUPAC:] synonym: "C34H33FeN4O5" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(O)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "Fe(ppIX)(OH)" RELATED [ChEBI:] synonym: "ferriheme hydroxide" RELATED [ChemIDplus:] synonym: "ferriporphyrin hydroxide" RELATED [ChemIDplus:] synonym: "ferriprotoporphyrin basic" RELATED [ChemIDplus:] synonym: "ferriprotoporphyrin IX hydroxide" RELATED [ChemIDplus:] synonym: "Haematin" RELATED [ChEBI:] synonym: "hematin" EXACT [ChemIDplus:] synonym: "hydroxo(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxo[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" RELATED [IUPAC:] synonym: "hydroxyhemin" RELATED [ChemIDplus:] synonym: "InChI=1/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;/fC34H32N4O4.Fe.HO/h39,41H;;1h/q-2;m;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMUDPLZKKRQECS-NQGZDHOTDP" RELATED InChIKey [ChEBI:] synonym: "phenodin" RELATED [ChemIDplus:] synonym: "protohematin" RELATED [ChemIDplus:] xref: Beilstein:635422 "Beilstein Registry Number" xref: Beilstein:953894 "Beilstein Registry Number" xref: ChemIDplus:15489-90-4 "CAS Registry Number" is_a: CHEBI:26355 ! heme b [Term] id: CHEBI:36162 name: hematoporphyrin alt_id: CHEBI:536598 synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid" RELATED [ChemIDplus:] synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O" RELATED SMILES [ChEBI:] synonym: "Haematoporphyrin" RELATED [ChEBI:] synonym: "hematoporphyrin" EXACT [ChemIDplus:] synonym: "hematoporphyrin IX" RELATED [ChemIDplus:] synonym: "InChI=1/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/f/h41,43H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJKPHYRXOLRVJJ-FWYYUCNADU" RELATED InChIKey [ChEBI:] xref: Beilstein:1208096 "Beilstein Registry Number" xref: Beilstein:604648 "Beilstein Registry Number" xref: Beilstein:78957 "Beilstein Registry Number" xref: ChemIDplus:14459-29-1 "CAS Registry Number" xref: Gmelin:423149 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:15430 ! protoporphyrin [Term] id: CHEBI:36163 name: ferroheme a def: "A heme a that has formula C49H56FeN4O6." [] synonym: "(cytoporphyrinato)iron(II)" RELATED [ChEBI:] synonym: "[H]C(=O)C1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/fC49H56N4O6.Fe/h56,58H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGGYGTCPXNDTRV-UXHUUHOODK" RELATED InChIKey [ChEBI:] xref: Beilstein:1206306 "Beilstein Registry Number" is_a: CHEBI:24479 ! heme a is_a: CHEBI:38573 ! ferroheme [Term] id: CHEBI:36164 name: amino dicarboxylic acid synonym: "amino dicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33709 ! amino acid is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36165 name: pimelate(2-) def: "A dicarboxylate that has formula C7H10O4." [] synonym: "[O-]C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "heptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2/fC7H10O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJVNTCWHIRURA-YICQHEBHCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3905193 "Beilstein Registry Number" xref: Gmelin:363895 "Gmelin Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:17774 ! pimelate(1-) [Term] id: CHEBI:36166 name: 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid is_a: CHEBI:36172 ! carboxy monocarboxylic acid [Term] id: CHEBI:36167 name: dipicolinate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "[O-]C(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "dipicolinate" RELATED [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJMNDUMQPNECX-ZVXSHGKGCI" RELATED InChIKey [ChEBI:] synonym: "pyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4137659 "Beilstein Registry Number" xref: Gmelin:328957 "Gmelin Registry Number" is_a: CHEBI:36173 ! pyridinedicarboxylate relationship: is_conjugate_base_of CHEBI:46835 ! dipicolinate(1-) [Term] id: CHEBI:36172 name: carboxy monocarboxylic acid synonym: "carboxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36173 name: pyridinedicarboxylate synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "pyridinedicarboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:36174 name: octenedioic acid synonym: "octenedioic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36175 name: octenedioate synonym: "octenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:36176 name: thiazolidinedicarboxylic acid synonym: "thiazolidinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35622 ! thiazolidines is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36177 name: cytoporphyrin def: "A member of the cytoporphyrins that has formula C49H58N4O6." [] synonym: "3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-7,12,17-trimethyl-13-vinylporphyrin-2,18-dipropanoic acid" RELATED [IUPAC:] synonym: "7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C49H58N4O6" RELATED FORMULA [ChEBI:] synonym: "cytoporphyrin" EXACT [JCBN:] synonym: "InChI=1/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,51-52,55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-/f/h56,58H" RELATED InChI [ChEBI:] synonym: "InChIKey=OEKBVRFTJDBKQF-SEMKXVQQDJ" RELATED InChIKey [ChEBI:] synonym: "porphyrin a" RELATED [ChemIDplus:] xref: Beilstein:5221043 "Beilstein Registry Number" xref: Beilstein:77538 "Beilstein Registry Number" xref: ChemIDplus:25162-02-1 "CAS Registry Number" xref: Gmelin:1261522 "Gmelin Registry Number" is_a: CHEBI:36178 ! cytoporphyrins relationship: is_conjugate_acid_of CHEBI:36179 ! cytoporphyrinate [Term] id: CHEBI:36178 name: cytoporphyrins is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:36179 name: cytoporphyrinate synonym: "[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59)/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-/fC49H56N4O6/h56,58H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XCFNIJCXPGJZSN-RVYNQIBLDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:36178 ! cytoporphyrins relationship: is_conjugate_base_of CHEBI:36177 ! cytoporphyrin [Term] id: CHEBI:36180 name: butenedioate alt_id: CHEBI:22956 alt_id: CHEBI:22957 def: "A dicarboxylate that has formula C4H2O4." [] synonym: "[H]C(=C([H])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/fC4H2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-KXWMQLMBCH" RELATED InChIKey [ChEBI:] xref: Gmelin:874013 "Gmelin Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:37155 ! hydrogen butenedioate [Term] id: CHEBI:36181 name: succinate ester is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:36183 name: ferriheme a def: "A heme a that has formula C49H56FeN4O6." [] synonym: "(cytoporphyrinato)iron(1+)" RELATED [ChEBI:] synonym: "(cytoporphyrinato)iron(III)" RELATED [ChEBI:] synonym: "[H]C(=O)C1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/fC49H56N4O6.Fe/h56,58H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HIXFOFPPNIASLP-UXHUUHOODO" RELATED InChIKey [ChEBI:] is_a: CHEBI:24479 ! heme a is_a: CHEBI:38574 ! ferriheme [Term] id: CHEBI:36184 name: hetisan def: "A terpene alkaloid fundamental parent that has formula C20H27N." [] synonym: "[H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "C20H27N" RELATED FORMULA [ChEBI:] synonym: "hetisan" EXACT [ChEBI:] synonym: "InChI=1/C20H27N/c1-11-8-19-9-14-16-18(2)4-3-5-20(16)15(19)7-12(11)6-13(19)17(20)21(14)10-18/h12-17H,1,3-10H2,2H3/t12-,13+,14-,15+,16+,17+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRYNQDTYNAGIM-IKTLSZJQBV" RELATED InChIKey [ChEBI:] is_a: CHEBI:23847 ! diterpene alkaloid is_a: CHEBI:38525 ! terpene alkaloid fundamental parent [Term] id: CHEBI:36185 name: ergotaman def: "An indole alkaloid fundamental parent that has formula C25H33N5O." [] synonym: "[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34" RELATED SMILES [ChEBI:] synonym: "C25H33N5O" RELATED FORMULA [ChEBI:] synonym: "ergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3/t16-,21-,22+,23+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDPQLCFGLBGHDF-IZKMSSHQBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:36186 name: cyclobutanedicarboxylic acid synonym: "cyclobutanedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36188 name: malate ester is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:6650 ! malic acid [Term] id: CHEBI:36189 name: spirosolane def: "A steroid alkaloid fundamental parent that has formula C27H45NO." [] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(C)CN1)O2" RELATED SMILES [ChEBI:] synonym: "C27H45NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOZCINYDCJVLDW-YOGGMVBGBP" RELATED InChIKey [ChEBI:] synonym: "spirosolane" EXACT IUPAC_NAME [IUPAC:] synonym: "tomatanine" RELATED [CBN:] xref: ChemIDplus:34471-97-1 "CAS Registry Number" is_a: CHEBI:26767 ! steroid alkaloid is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:38516 ! steroid alkaloid fundamental parent [Term] id: CHEBI:3619 name: chlormezanone synonym: "CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEQAYVWKMWHEJO-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:24995 ! lactam is_a: CHEBI:46975 ! 1,3-thiazine relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:36190 name: hepoxilin A3 alt_id: CHEBI:34783 alt_id: CHEBI:5670 def: "A hepoxilin that has formula C20H32O4." [] synonym: "(5Z,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "8-EH-2" RELATED [ChemIDplus:] synonym: "8-Hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid" RELATED [ChemIDplus:] synonym: "8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(C\\C=C/CCCCC)O[C@@]1([H])\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hepoxilin A" RELATED [ChemIDplus:] synonym: "Hepoxilin A3" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTUOBURCVMACZ-GWIGBSAKDI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85589-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C14808 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03090005 "LIPID MAPS instance" is_a: CHEBI:23931 ! epoxy monocarboxylic acid is_a: CHEBI:36200 ! hepoxilin relationship: has_functional_parent CHEBI:36037 ! (5Z,9E,14Z)-icosa-5,9,14-trienoic acid [Term] id: CHEBI:36191 name: hexenedioate synonym: "hexenedioates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:36192 name: hex-2-enedioic acid synonym: "[H]C(CCC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSBSUGYTMJWPAX-AUDIXQRPCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:25789 ! hexenedioic acid relationship: is_conjugate_acid_of CHEBI:25781 ! hex-2-enedioate [Term] id: CHEBI:36193 name: cyclohexadienedicarboxylate synonym: "cyclohexadienedicarboxylates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:36194 name: cyclohexadienedicarboxylic acid synonym: "cyclohexadienedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36196 name: tomatidane def: "A spirosolane that has formula C27H45NO." [] synonym: "(22S,25S)-spirosolane" EXACT IUPAC_NAME [IUPAC:] synonym: "(22S,25S)-tomatanine" RELATED [CBN:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]1(CC[C@H](C)CN1)O2" RELATED SMILES [ChEBI:] synonym: "C27H45NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOZCINYDCJVLDW-LWXZRZDIBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:36189 ! spirosolane [Term] id: CHEBI:36197 name: pyrandicarboxylic acid synonym: "pyrandicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:26407 ! pyrans is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36200 name: hepoxilin def: "Mono-hydroxy epoxy icosatrienoic acids which are generated along the 12-lipoxygenase pathway." [] synonym: "hepoxilins" RELATED [ChEBI:] is_a: CHEBI:36036 ! icosatrienoic acid [Term] id: CHEBI:36201 name: trioxilin def: "Trihydroxy icosatrienoic acids, the hydrolysis products of hepoxilins." [] synonym: "trioxilins" RELATED [ChEBI:] is_a: CHEBI:36036 ! icosatrienoic acid [Term] id: CHEBI:36202 name: (5Z,8Z,14Z)-icosa-5,8,14-trienoic acid def: "An icosatrienoic acid that has formula C20H34O2." [] synonym: "(5Z,8Z,14Z)-eicosa-5,8,14-trienoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,14Z)-icosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCCC\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZHLWKPZCXLYSL-AJEGJOEJDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36036 ! icosatrienoic acid [Term] id: CHEBI:36203 name: trioxilin A3 alt_id: CHEBI:35031 alt_id: CHEBI:9739 def: "A trioxilin that has formula C20H34O5." [] synonym: "(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "8,11,12-Teta" RELATED [ChemIDplus:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](O)[C@H](O)\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPLPEZUSILBTGP-DKHUZBTRDW" RELATED InChIKey [ChEBI:] synonym: "Trioxilin A3" EXACT [KEGG COMPOUND:] xref: ChemIDplus:68860-46-8 "CAS Registry Number" xref: KEGG COMPOUND:C14809 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03090002 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36201 ! trioxilin relationship: has_functional_parent CHEBI:36037 ! (5Z,9E,14Z)-icosa-5,9,14-trienoic acid [Term] id: CHEBI:36204 name: 12-hydroxylaurate def: "A hydroxy monocarboxylic acid anion that has formula C12H23O3." [] synonym: "12-hydroxydodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1/fC12H23O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDHCZVWCTKTBRY-KHVLDNHDCR" RELATED InChIKey [ChEBI:] synonym: "OCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4801712 "Beilstein Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:39567 ! 12-hydroxylauric acid [Term] id: CHEBI:36205 name: cyclobutanedicarboxylate synonym: "cyclobutanedicarboxylates" RELATED [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate [Term] id: CHEBI:36206 name: 3-hydroxylauric acid def: "A 3-hydroxy monocarboxylic acid that has formula C12H24O3." [] synonym: "3-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxylauric acid" RELATED [LIPID MAPS:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUCMKTPAZLSKTL-YHMJCDSICS" RELATED InChIKey [ChEBI:] xref: Beilstein:1774915 "Beilstein Registry Number" xref: ChemIDplus:1883-13-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01050037 "LIPID MAPS instance" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30805 ! lauric acid [Term] id: CHEBI:36208 name: shikimate alt_id: CHEBI:15083 alt_id: CHEBI:26663 def: "A cyclohexenecarboxylate that has formula C7H9O5." [] synonym: "(3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1/fC7H9O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXOHGGNKMLTUBP-GZMWHZPRDH" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion is_a: CHEBI:36126 ! cyclohexenecarboxylate relationship: is_conjugate_base_of CHEBI:16119 ! shikimic acid [Term] id: CHEBI:36210 name: (S)-3-hydroxylauric acid def: "A 3-hydroxylauric acid that has formula C12H24O3." [] synonym: "(3S)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUCMKTPAZLSKTL-IOOGYFCEDX" RELATED InChIKey [ChEBI:] xref: Beilstein:5802385 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050252 "LIPID MAPS instance" is_a: CHEBI:36206 ! 3-hydroxylauric acid relationship: is_enantiomer_of CHEBI:43197 ! (R)-3-hydroxylauric acid [Term] id: CHEBI:36211 name: 2-hydroxylauric acid def: "A 2-hydroxy monocarboxylic acid that has formula C12H24O3." [] synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxylauric acid" EXACT [NIST Chemistry WebBook:] synonym: "alpha-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDZIJQXINJLRLL-YHMJCDSICQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1724284 "Beilstein Registry Number" xref: ChemIDplus:2984-55-6 "CAS Registry Number" xref: Gmelin:1323018 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01050036 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2984-55-6 "CAS Registry Number" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30805 ! lauric acid [Term] id: CHEBI:36212 name: (R)-2-hydroxylauric acid def: "A 2-hydroxylauric acid that has formula C12H24O3." [] synonym: "(2R)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDZIJQXINJLRLL-JRSOHDAHDL" RELATED InChIKey [ChEBI:] xref: Beilstein:1724285 "Beilstein Registry Number" is_a: CHEBI:36211 ! 2-hydroxylauric acid relationship: is_enantiomer_of CHEBI:36213 ! (S)-2-hydroxylauric acid [Term] id: CHEBI:36213 name: (S)-2-hydroxylauric acid def: "A 2-hydroxylauric acid that has formula C12H24O3." [] synonym: "(2S)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDZIJQXINJLRLL-IOOGYFCEDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36211 ! 2-hydroxylauric acid relationship: is_enantiomer_of CHEBI:36212 ! (R)-2-hydroxylauric acid [Term] id: CHEBI:36214 name: 4-hydroxylauric acid def: "A 4-hydroxy monocarboxylic acid that has formula C12H24O3." [] synonym: "4-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "4-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC(O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZNDHCZORMBARB-YHMJCDSICB" RELATED InChIKey [ChEBI:] xref: Beilstein:1774629 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050038 "LIPID MAPS instance" is_a: CHEBI:35970 ! 4-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30805 ! lauric acid [Term] id: CHEBI:36215 name: (S)-4-hydroxylauric acid def: "A 4-hydroxylauric acid that has formula C12H24O3." [] synonym: "(4S)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZNDHCZORMBARB-IOOGYFCEDG" RELATED InChIKey [ChEBI:] xref: Beilstein:5731726 "Beilstein Registry Number" is_a: CHEBI:36214 ! 4-hydroxylauric acid relationship: is_enantiomer_of CHEBI:36216 ! (R)-4-hydroxylauric acid [Term] id: CHEBI:36216 name: (R)-4-hydroxylauric acid def: "A 4-hydroxylauric acid that has formula C12H24O3." [] synonym: "(4R)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@@H](O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZNDHCZORMBARB-JRSOHDAHDW" RELATED InChIKey [ChEBI:] xref: Beilstein:4970951 "Beilstein Registry Number" is_a: CHEBI:36214 ! 4-hydroxylauric acid relationship: is_enantiomer_of CHEBI:36215 ! (S)-4-hydroxylauric acid [Term] id: CHEBI:36217 name: beta-cellobiose alt_id: CHEBI:10358 alt_id: CHEBI:22836 alt_id: CHEBI:35462 alt_id: CHEBI:41353 synonym: "1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "4-O-beta-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-Cellobiose" EXACT [KEGG COMPOUND:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "CELLOBIOSE" RELATED [PDBeChem:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-QRZGKKJRBU" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:90840 "Beilstein Registry Number" xref: Gmelin:1149290 "Gmelin Registry Number" xref: KEGG COMPOUND:C06422 "KEGG COMPOUND" xref: PDBeChem:CBI "PDBeChem" is_a: CHEBI:17057 ! cellobiose [Term] id: CHEBI:36218 name: beta-lactose alt_id: CHEBI:10428 alt_id: CHEBI:177092 alt_id: CHEBI:22846 alt_id: CHEBI:35463 alt_id: CHEBI:43665 def: "The beta-anomer of lactose." [] synonym: "4-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [NIST Chemistry WebBook:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [IUPAC:] synonym: "beta-D-Lactose" RELATED [KEGG COMPOUND:] synonym: "beta-Lactose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-DCSYEGIMBP" RELATED InChIKey [ChEBI:] synonym: "LACTOSE" RELATED [PDBeChem:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:90841 "Beilstein Registry Number" xref: ChemIDplus:5965-66-2 "CAS Registry Number" xref: Gmelin:342369 "Gmelin Registry Number" xref: KEGG COMPOUND:5965-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C01970 "KEGG COMPOUND" xref: NIST Chemistry WebBook:5965-66-2 "CAS Registry Number" xref: PDBeChem:LAT "PDBeChem" is_a: CHEBI:17716 ! lactose [Term] id: CHEBI:36219 name: alpha-lactose alt_id: CHEBI:35461 alt_id: CHEBI:425746 alt_id: CHEBI:43627 alt_id: CHEBI:6353 def: "The alpha-anomer of lactose." [] synonym: "1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-Lactose" EXACT [KEGG COMPOUND:] synonym: "Anhydrous lactose" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-XLOQQCSPBD" RELATED InChIKey [ChEBI:] synonym: "LACTOSE" RELATED [PDBeChem:] synonym: "Lactose" RELATED [KEGG COMPOUND:] synonym: "Milk sugar" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5758726 "Beilstein Registry Number" xref: Beilstein:90842 "Beilstein Registry Number" xref: CiteXplore:2432147 "PubMed citation" xref: KEGG COMPOUND:C00243 "KEGG COMPOUND" xref: PDBeChem:LBT "PDBeChem" is_a: CHEBI:17716 ! lactose [Term] id: CHEBI:36220 name: lipoxin C4 def: "A lipoxin that has formula C30H47N3O10S." [] synonym: "15(S)-hydroxy-Delta(13)-trans-leukotriene C3" RELATED [ChEBI:] synonym: "15-Hydroxy-delta-13-leukotriene C3" RELATED [ChemIDplus:] synonym: "15-OH-Ltc3" RELATED [ChemIDplus:] synonym: "5,15-Dihydroxy-6-S-glutathionyl-7,9,13,11-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "C30H47N3O10S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)-, (1R-(1R*,1(S*),2E,4E,6Z,8E,10S*))-" RELATED [ChemIDplus:] synonym: "InChI=1/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1/f/h32-33,37,39,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYCIJLWHNZKKBC-DFDRQEEIDK" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "LXC4" RELATED [ChEBI:] xref: ChemIDplus:85951-62-8 "CAS Registry Number" is_a: CHEBI:6497 ! lipoxin [Term] id: CHEBI:36221 name: lipoxin D4 def: "A lipoxin that has formula C25H40N2O7S." [] synonym: "C25H40N2O7S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-L-cysteinyl)-, (1R-(1R*(S*),2E,4E,6Z,8E,10S*))-" RELATED [ChemIDplus:] synonym: "InChI=1/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1/f/h27,30,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBZUEDFBRKNTOQ-QBJFAYEJDO" RELATED InChIKey [ChEBI:] synonym: "LXD4" RELATED [ChEBI:] synonym: "S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:85994-54-3 "CAS Registry Number" is_a: CHEBI:6497 ! lipoxin [Term] id: CHEBI:36222 name: lipoxin E4 def: "A lipoxin that has formula C23H37NO6S." [] synonym: "(5S,6R,7E,9E,11Z,13E,15S)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,9,11,13-Eicosatetraenoic acid, 6-((2-amino-2-carboxyethyl)thio)-5,15-dihydroxy-, (5S-(5R*,6S*(S*),7E,9E,11Z,13E,15R*))-" RELATED [ChemIDplus:] synonym: "C23H37NO6S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1/f/h27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=KVXVULITEYDTNN-DNVDGSOWDT" RELATED InChIKey [ChEBI:] synonym: "Lipoxin E4" EXACT [ChemIDplus:] synonym: "LXE4" RELATED [ChEBI:] synonym: "S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:85963-48-0 "CAS Registry Number" is_a: CHEBI:6497 ! lipoxin [Term] id: CHEBI:36223 name: thiomorpholinemonocarboxylic acid synonym: "thiomorpholinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:36393 ! thiomorpholines is_a: CHEBI:46978 ! thiazinemonocarboxylic acid [Term] id: CHEBI:36224 name: alpha-mannobiose def: "A mannobiose that has formula C12H22O11." [] synonym: "4-O-beta-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-TYAPZPMWBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5290491 "Beilstein Registry Number" is_a: CHEBI:25164 ! mannobiose [Term] id: CHEBI:36226 name: beta-D-galactopyranosyl-(1->4)-D-galactopyranose def: "A glycosylgalactose that has formula C12H22O11." [] synonym: "beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-galactose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->4)-D-Galp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11u,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-ZHWHIEPGBQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292748 "Beilstein Registry Number" is_a: CHEBI:35317 ! glycosylgalactose [Term] id: CHEBI:36227 name: beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose def: "A beta-D-galactopyranosyl-(1->4)-D-galactopyranose that has formula C12H22O11." [] synonym: "4-O-beta-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-alpha-D-Galp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-RIGQTLCVBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Gmelin:1625921 "Gmelin Registry Number" is_a: CHEBI:36226 ! beta-D-galactopyranosyl-(1->4)-D-galactopyranose [Term] id: CHEBI:36229 name: allolactose def: "A glycosylglucose that has formula C12H22O11." [] synonym: "6-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "allolactose" EXACT [ChemIDplus:] synonym: "beta-D-galactopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->6)-D-Glcp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11u,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-PXWKHHODBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292777 "Beilstein Registry Number" xref: ChemIDplus:645-03-4 "CAS Registry Number" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:36230 name: beta-allolactose def: "An allolactose that has formula C12H22O11." [] synonym: "6-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->6)-beta-D-Glcp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-VHBGUFLRBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4297671 "Beilstein Registry Number" is_a: CHEBI:36229 ! allolactose [Term] id: CHEBI:36231 name: alpha-allolactose def: "An allolactose that has formula C12H22O11." [] synonym: "6-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->6)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->6)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-HPMVBDDHBJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:36229 ! allolactose [Term] id: CHEBI:36232 name: icosa-5,7,11,14-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "eicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=YRXMSYDYSCKHMI-PKSOQXRJCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36233 name: disaccharide alt_id: CHEBI:23844 alt_id: CHEBI:4654 def: "A compound in which two monosaccharides are joined by a glycosidic bond." [] synonym: "disacarido" RELATED [ChEBI:] synonym: "disacaridos" RELATED [IUPAC:] synonym: "Disaccharid" RELATED [ChEBI:] synonym: "Disaccharide" EXACT [KEGG COMPOUND:] synonym: "disaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "Disacharid" RELATED [ChEBI:] xref: KEGG COMPOUND:C01911 "KEGG COMPOUND" is_a: CHEBI:16646 ! sugar is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:36234 name: chenodeoxycholate alt_id: CHEBI:13960 alt_id: CHEBI:23093 def: "A bile acid anion that has formula C24H39O4." [] synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/fC24H39O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-GWQJSQQLDE" RELATED InChIKey [ChEBI:] xref: Beilstein:3703074 "Beilstein Registry Number" is_a: CHEBI:36235 ! bile acid anion relationship: is_conjugate_base_of CHEBI:16755 ! chenodeoxycholic acid [Term] id: CHEBI:36235 name: bile acid anion synonym: "bile acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:36078 ! cholanoid is_a: CHEBI:50160 ! steroid acid anion [Term] id: CHEBI:36237 name: cholanic acid def: "A member of the cholanic acids that has formula C24H40O2." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKLZQLYODPWTM-ZLMVRLAQDV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25312-65-6 "CAS Registry Number" is_a: CHEBI:36278 ! cholanic acids [Term] id: CHEBI:36238 name: 5beta-cholanic acid alt_id: CHEBI:363631 alt_id: CHEBI:542212 def: "A cholanic acid that has formula C24H40O2." [] synonym: "(5beta)-cholan-24-oic acid" RELATED [ChemIDplus:] synonym: "(5beta,17beta)-gamma-methylandrostane-17-butanoic acid" RELATED [ChemIDplus:] synonym: "5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholanic acid" EXACT [ChemIDplus:] synonym: "5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKLZQLYODPWTM-IIQWYFCIDR" RELATED InChIKey [ChEBI:] synonym: "ursocholanic acid" RELATED [ChemIDplus:] xref: Beilstein:3214794 "Beilstein Registry Number" xref: ChemIDplus:546-18-9 "CAS Registry Number" xref: LIPID MAPS:LMST04010441 "LIPID MAPS instance" is_a: CHEBI:36237 ! cholanic acid is_a: CHEBI:36248 ! 5beta-cholanic acids [Term] id: CHEBI:36239 name: 5alpha-cholanic acid def: "A member of the 5alpha-cholanic acids that has formula C24H40O2." [] synonym: "5alpha-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKLZQLYODPWTM-PMZHDMQUDG" RELATED InChIKey [ChEBI:] xref: Beilstein:3214793 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010002 "LIPID MAPS instance" is_a: CHEBI:36237 ! cholanic acid is_a: CHEBI:36246 ! 5alpha-cholanic acids [Term] id: CHEBI:36240 name: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid alt_id: CHEBI:1700 alt_id: CHEBI:20212 alt_id: CHEBI:20224 alt_id: CHEBI:363226 def: "A trihydroxy-5beta-cholanic acid that has formula C24H40O5." [] synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHQCQFFYRZLCQQ-JSXISBONDH" RELATED InChIKey [ChEBI:] xref: Beilstein:3222494 "Beilstein Registry Number" xref: KEGG COMPOUND:C04661 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010085 "LIPID MAPS instance" is_a: CHEBI:27114 ! trihydroxy-5beta-cholanic acid relationship: is_conjugate_acid_of CHEBI:15755 ! 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate [Term] id: CHEBI:36241 name: 3,4-dihydroxybenzoate alt_id: CHEBI:11694 alt_id: CHEBI:14955 alt_id: CHEBI:19878 synonym: "3,4-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxybenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQUVCSBJEUQKSH-HNGYCTMICO" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C00230 "KEGG COMPOUND" xref: ChEBI:c0120 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_base_of CHEBI:36062 ! 3,4-dihydroxybenzoic acid [Term] id: CHEBI:36242 name: 3-(4-hydroxyphenyl)pyruvate alt_id: CHEBI:11725 alt_id: CHEBI:11727 alt_id: CHEBI:12016 alt_id: CHEBI:20425 alt_id: CHEBI:594665 alt_id: CHEBI:606561 def: "The anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid." [] synonym: "3-(4-hydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Hydroxyphenyl)pyruvate" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "HPP" RELATED [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1/fC9H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKADPXVIOXHVKN-XECKGPEYCZ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:3950858 "Beilstein Registry Number" xref: ChEBI:C01179 "KEGG COMPOUND" xref: ChEBI:c0235 "UM-BBD compID" xref: CiteXplore:11948155 "PubMed citation" xref: CiteXplore:14593448 "PubMed citation" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: is_conjugate_base_of CHEBI:15999 ! (4-hydroxyphenyl)pyruvic acid [Term] id: CHEBI:36243 name: propanoate ester synonym: "propanoate ester" EXACT [ChEBI:] synonym: "propanoate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:36244 name: dicarboxylic acid monoester def: "A monoester of a dicarboxylic acid." [] synonym: "dicarboxylic acid monoesters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:36246 name: 5alpha-cholanic acids is_a: CHEBI:36278 ! cholanic acids relationship: has_parent_hydride CHEBI:20642 ! 5alpha-cholane [Term] id: CHEBI:36248 name: 5beta-cholanic acids is_a: CHEBI:36278 ! cholanic acids relationship: has_parent_hydride CHEBI:20664 ! 5beta-cholane [Term] id: CHEBI:36249 name: bile acid conjugate def: "A glycine or taurine amide of a bile acid." [] synonym: "bile acid conjugates" RELATED [ChEBI:] is_a: CHEBI:36078 ! cholanoid [Term] id: CHEBI:36252 name: glycochenodeoxycholate alt_id: CHEBI:58664 alt_id: CHEBI:59452 def: "Conjugate base of glycochenodeoxycholic acid." [] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C26H42NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/fC26H42NO5/h27H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCZAUBVMUEKKP-LSZAHGJKDN" RELATED InChIKey [ChEBI:] synonym: "N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3730023 "Beilstein Registry Number" is_a: CHEBI:36255 ! bile acid glycine conjugate relationship: is_conjugate_base_of CHEBI:36274 ! glycochenodeoxycholic acid [Term] id: CHEBI:36253 name: isocrotonic acid def: "A but-2-enoic acid that has formula C4H6O2." [] synonym: "(2Z)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-Butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-Crotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "[H]\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "C4H6O2" RELATED FORMULA [ChemIDplus:] synonym: "cis-2-Butenoic Acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Crotonic Acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-QDJCIWBFDH" RELATED InChIKey [ChEBI:] xref: Beilstein:1719942 "Beilstein Registry Number" xref: ChemIDplus:503-64-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030194 "LIPID MAPS instance" xref: NIST Chemistry WebBook:503-64-0 "CAS Registry Number" is_a: CHEBI:17217 ! but-2-enoic acid relationship: is_conjugate_acid_of CHEBI:36254 ! isocrotonate [Term] id: CHEBI:36254 name: isocrotonate def: "A but-2-enoate that has formula C4H5O2." [] synonym: "(2Z)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-butenoate" RELATED [ChEBI:] synonym: "(Z)-crotonate" RELATED [ChEBI:] synonym: "[H]\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "cis-2-butenoate" RELATED [ChEBI:] synonym: "cis-crotonate" RELATED [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-/fC4H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-ANQCKNOTDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:36258 ! but-2-enoate relationship: is_conjugate_base_of CHEBI:36253 ! isocrotonic acid [Term] id: CHEBI:36255 name: bile acid glycine conjugate def: "Amide of a bile acid with glycine." [] synonym: "bile acid glycine conjugates" RELATED [ChEBI:] is_a: CHEBI:36249 ! bile acid conjugate [Term] id: CHEBI:36257 name: taurocholate alt_id: CHEBI:406788 def: "A bile acid taurine conjugate that has formula C26H44NO7S." [] synonym: "2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H44NO7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/fC26H44NO7S/h27H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBWWGRHZICKQGZ-UURIGQPFDE" RELATED InChIKey [ChEBI:] xref: Beilstein:3919947 "Beilstein Registry Number" is_a: CHEBI:23219 ! bile acid taurine conjugate relationship: is_conjugate_base_of CHEBI:28865 ! taurocholic acid [Term] id: CHEBI:36258 name: but-2-enoate alt_id: CHEBI:11530 alt_id: CHEBI:19482 alt_id: CHEBI:36251 def: "A butenoate that has formula C4H5O2." [] synonym: "[H]C(C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/fC4H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-CEKCMKIUCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:36029 ! butenoate relationship: is_conjugate_base_of CHEBI:17217 ! but-2-enoic acid [Term] id: CHEBI:36259 name: taurolithocholic acid alt_id: CHEBI:26859 alt_id: CHEBI:542375 alt_id: CHEBI:9411 def: "A bile acid taurine conjugate that has formula C26H45NO5S." [] synonym: "2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C26H45NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1/f/h27,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYUNVOYXHFVKC-SYWVBFNBDI" RELATED InChIKey [ChEBI:] synonym: "lithocholyltaurine" RELATED [ChemIDplus:] synonym: "Taurolithocholate" RELATED [KEGG COMPOUND:] synonym: "Taurolithocholic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:3181237 "Beilstein Registry Number" xref: ChemIDplus:516-90-5 "CAS Registry Number" xref: KEGG COMPOUND:516-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C02592 "KEGG COMPOUND" xref: LIPID MAPS:LMST05040003 "LIPID MAPS instance" is_a: CHEBI:23219 ! bile acid taurine conjugate relationship: has_functional_parent CHEBI:16325 ! lithocholic acid relationship: is_conjugate_acid_of CHEBI:17179 ! taurolithocholate [Term] id: CHEBI:36260 name: monohydroxy-5beta-cholanic acid synonym: "monohydroxy-5beta-cholanic acids" RELATED [ChEBI:] is_a: CHEBI:24663 ! hydroxy-5beta-cholanic acid [Term] id: CHEBI:36261 name: taurodeoxycholate def: "A bile acid taurine conjugate that has formula C26H44NO6S." [] synonym: "2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C26H44NO6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1/fC26H44NO6S/h27H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWDRATDZQPNJFN-YLZNEXOLDV" RELATED InChIKey [ChEBI:] xref: Beilstein:3919126 "Beilstein Registry Number" is_a: CHEBI:23219 ! bile acid taurine conjugate relationship: is_conjugate_base_of CHEBI:9410 ! taurodeoxycholic acid [Term] id: CHEBI:36262 name: molybdenum oxoanion synonym: "molybdenum oxoanion" EXACT [ChEBI:] synonym: "molybdenum oxoanions" RELATED [ChEBI:] is_a: CHEBI:35202 ! molybdenum coordination entity is_a: CHEBI:35405 ! transition element oxoanion [Term] id: CHEBI:36263 name: hydrogenmolybdate def: "A molybdenum oxoanion that has formula HMoO4." [] synonym: "[H]O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[MoO3(OH)](-)" RELATED [ChEBI:] synonym: "HMoO4" RELATED FORMULA [ChEBI:] synonym: "HMoO4(-)" RELATED [ChEBI:] synonym: "hydrogen molybdate" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fMo.HO.3O/h;1h;;;/qm;-1;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NIBXJCYCRLUCEJ-MTVJGLBVCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:36262 ! molybdenum oxoanion relationship: is_conjugate_acid_of CHEBI:36264 ! molybdate relationship: is_conjugate_base_of CHEBI:25371 ! molybdic acid [Term] id: CHEBI:36264 name: molybdate alt_id: CHEBI:25368 alt_id: CHEBI:404354 alt_id: CHEBI:6967 def: "A molybdenum oxoanion that has formula MoO4." [] synonym: "[MoO4](2-)" RELATED [MolBase:] synonym: "[O-][Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.4O/q;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFBJEMVZONFCJ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Molybdate" EXACT [KEGG COMPOUND:] synonym: "MOLYBDATE ION" RELATED [PDBeChem:] synonym: "MoO4" RELATED FORMULA [ChEBI:] synonym: "tetraoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14259-85-9 "CAS Registry Number" xref: Gmelin:2155 "Gmelin Registry Number" xref: KEGG COMPOUND:C06232 "KEGG COMPOUND" xref: MolBase:230 "MolBase" xref: PDBeChem:MOO "PDBeChem" is_a: CHEBI:36262 ! molybdenum oxoanion relationship: is_conjugate_base_of CHEBI:36263 ! hydrogenmolybdate [Term] id: CHEBI:362644 name: trichlorofluoromethane alt_id: CHEBI:48236 synonym: "FC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl3F/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=CYRMSUTZVYGINF-UHFFFAOYAT" RELATED InChIKey [ChEBI:] is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:36265 name: transition element oxoacid synonym: "transition element oxoacids" RELATED [ChEBI:] synonym: "transition metal oxoacid" RELATED [ChEBI:] synonym: "transition metal oxoacids" RELATED [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:36266 name: dimolybdic acid def: "A molybdenum oxoacid that has formula H2Mo2O7." [] synonym: "[(HO)Mo(O)2OMo(O)2(OH)]" RELATED [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "dihydrogen(heptaoxidodimolybdate)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Mo2O7" RELATED [IUPAC:] synonym: "H2Mo2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2Mo.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/f2Mo.2HO.5O/h;;2*1h;;;;;/q2m;2*-1;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=IKZCNEIJHFHRGH-RZZSJNRTCG" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(hydroxidodioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36267 ! molybdenum oxoacid relationship: is_conjugate_acid_of CHEBI:36268 ! hydrogen dimolybdate [Term] id: CHEBI:36267 name: molybdenum oxoacid synonym: "molybdenum oxoacid" EXACT [ChEBI:] synonym: "molybdenum oxoacids" RELATED [ChEBI:] synonym: "oxoacids of molybdenum" RELATED [ChEBI:] is_a: CHEBI:35202 ! molybdenum coordination entity is_a: CHEBI:36265 ! transition element oxoacid [Term] id: CHEBI:36268 name: hydrogen dimolybdate def: "A molybdenum oxoanion that has formula HMo2O7." [] synonym: "[(HO)Mo(O)2OMo(O)3](-)" RELATED [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "HMo2O7" RELATED FORMULA [ChEBI:] synonym: "HMo2O7(-)" RELATED [IUPAC:] synonym: "hydrogen(heptaoxidodimolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1/f2Mo.HO.6O/h;;1h;;;;;;/q;m;-1;;;;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GYPPOHOXBAIXMW-XOHTUMKSCY" RELATED InChIKey [ChEBI:] xref: Gmelin:1947025 "Gmelin Registry Number" is_a: CHEBI:36262 ! molybdenum oxoanion relationship: is_conjugate_acid_of CHEBI:36269 ! dimolybdate(2-) relationship: is_conjugate_base_of CHEBI:36266 ! dimolybdic acid [Term] id: CHEBI:36269 name: dimolybdate(2-) def: "A molybdenum oxoanion that has formula Mo2O7." [] synonym: "[Mo2O7](2-)" RELATED [ChEBI:] synonym: "[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Mo.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=APHWKGWBFHQXIT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Mo2O7" RELATED FORMULA [ChEBI:] synonym: "Mo2O7(2-)" RELATED [IUPAC:] synonym: "mu-oxido-bis(trioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodimolybdate(2-)" RELATED [IUPAC:] synonym: "mu-oxo-hexaoxodimolybdate(VI)" RELATED [IUPAC:] xref: Gmelin:27028 "Gmelin Registry Number" is_a: CHEBI:36262 ! molybdenum oxoanion relationship: is_conjugate_base_of CHEBI:36268 ! hydrogen dimolybdate [Term] id: CHEBI:36270 name: tungsten oxoanion synonym: "tungsten oxoanion" EXACT [ChEBI:] synonym: "tungsten oxoanions" RELATED [ChEBI:] is_a: CHEBI:35233 ! tungsten coordination entity is_a: CHEBI:35405 ! transition element oxoanion [Term] id: CHEBI:36271 name: hydrogentungstate def: "A tungsten oxoanion that has formula HO4W." [] synonym: "[H]O[W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[WO3(OH)](-)" RELATED [ChEBI:] synonym: "HO4W" RELATED FORMULA [ChEBI:] synonym: "HWO4(-)" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidotungstate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O.3O.W/h1H2;;;;/q;;;-1;+1/p-1/fHO.3O.W/h1h;;;;/q-1;;;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=QGUPUDUDXSOSNF-OVGOHYHQCK" RELATED InChIKey [ChEBI:] xref: Gmelin:26402 "Gmelin Registry Number" is_a: CHEBI:36270 ! tungsten oxoanion relationship: is_conjugate_acid_of CHEBI:46502 ! tungstate relationship: is_conjugate_base_of CHEBI:36272 ! tungstic acid [Term] id: CHEBI:36272 name: tungstic acid def: "A tungsten coordination entity that has formula H2O4W." [] synonym: "[H]O[W](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[WO2(OH)2]" RELATED [ChEBI:] synonym: "dihydrogen wolframate" RELATED [ChemIDplus:] synonym: "dihydroxidodioxidotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4W" RELATED FORMULA [ChEBI:] synonym: "H2WO4" RELATED [IUPAC:] synonym: "InChI=1/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2/f2HO.2O.W/h2*1h;;;/q2*-1;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CMPGARWFYBADJI-AWAOKFETCB" RELATED InChIKey [ChEBI:] synonym: "tungstic(VI) acid" RELATED [ChemIDplus:] xref: ChemIDplus:7783-03-1 "CAS Registry Number" xref: Gmelin:82224 "Gmelin Registry Number" is_a: CHEBI:35233 ! tungsten coordination entity relationship: is_conjugate_acid_of CHEBI:36271 ! hydrogentungstate [Term] id: CHEBI:36273 name: sodium glycocholate def: "A bile salt that has formula C26H42NNaO6." [] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C26H42NNaO6" RELATED FORMULA [ChEBI:] synonym: "glycocholate sodium" RELATED [ChemIDplus:] synonym: "glycocholate sodium salt" RELATED [ChemIDplus:] synonym: "glycocholic acid sodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1/fC26H42NO6.Na/h27H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OABYVIYXWMZFFJ-GOAXGKBEDL" RELATED InChIKey [ChEBI:] synonym: "monosodium glycocholic acid" RELATED [ChemIDplus:] synonym: "N-choloylglycine, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium glycocholate" EXACT [ChemIDplus:] synonym: "sodium N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3854517 "Beilstein Registry Number" xref: ChemIDplus:863-57-0 "CAS Registry Number" is_a: CHEBI:22868 ! bile salt relationship: has_part CHEBI:29746 ! glycocholate [Term] id: CHEBI:36274 name: glycochenodeoxycholic acid alt_id: CHEBI:3591 alt_id: CHEBI:41520 alt_id: CHEBI:542340 alt_id: CHEBI:5463 def: "A bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component." [] synonym: "[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C26H43NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "chenodeoxycholylglycine" RELATED [ChemIDplus:] synonym: "glycine chenodeoxycholate" RELATED [ChemIDplus:] synonym: "Glycochenodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "GLYCOCHENODEOXYCHOLIC ACID" EXACT [PDBeChem:] synonym: "InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCZAUBVMUEKKP-WFTJTOAUDN" RELATED InChIKey [ChEBI:] synonym: "N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3226177 "Beilstein Registry Number" xref: ChemIDplus:640-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C05466 "KEGG COMPOUND" xref: PDBeChem:CHO "PDBeChem" is_a: CHEBI:36255 ! bile acid glycine conjugate relationship: has_functional_parent CHEBI:16755 ! chenodeoxycholic acid relationship: is_conjugate_acid_of CHEBI:36252 ! glycochenodeoxycholate [Term] id: CHEBI:36275 name: HETE def: "Monohydroxy (e)icosatetraenoic acids, formed rapidly in mammalian cells by reduction of the corresponding monohydroperoxy compounds (HPETEs)." [] synonym: "HETEs" RELATED [ChEBI:] is_a: CHEBI:23899 ! icosanoid [Term] id: CHEBI:36276 name: sodium taurocholate alt_id: CHEBI:569513 def: "A bile salt that has formula C26H44NNaO7S." [] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H44NNaO7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1/fC26H44NO7S.Na/h27H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JAJWGJBVLPIOOH-XMOFQHHLDV" RELATED InChIKey [ChEBI:] synonym: "monosodium N-choloyltaurinate" RELATED [ChemIDplus:] synonym: "sodium 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium taurocholate" EXACT [ChemIDplus:] synonym: "taurocholate sodium" RELATED [ChemIDplus:] synonym: "taurocholate sodium salt" RELATED [ChemIDplus:] synonym: "taurocholic acid sodium salt" RELATED [ChemIDplus:] xref: Beilstein:3901620 "Beilstein Registry Number" xref: ChemIDplus:145-42-6 "CAS Registry Number" is_a: CHEBI:22868 ! bile salt relationship: has_part CHEBI:36257 ! taurocholate [Term] id: CHEBI:36277 name: bile acid salt def: "A salt of a bile acid." [] synonym: "bile acid salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt is_a: CHEBI:36078 ! cholanoid [Term] id: CHEBI:36278 name: cholanic acids alt_id: CHEBI:23166 alt_id: CHEBI:23211 is_a: CHEBI:36078 ! cholanoid is_a: CHEBI:47891 ! steroid acid [Term] id: CHEBI:36279 name: oct-2-enedioic acid is_a: CHEBI:36174 ! octenedioic acid [Term] id: CHEBI:36280 name: oct-2-enedioate is_a: CHEBI:36175 ! octenedioate [Term] id: CHEBI:36281 name: caffeic acid def: "A hydroxycinnamic acid that has formula C9H8O4." [] synonym: "3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QAIPRVGONGVQAS-XWKXFZRBCG" RELATED InChIKey [ChEBI:] xref: Beilstein:2210883 "Beilstein Registry Number" is_a: CHEBI:24689 ! hydroxycinnamic acid [Term] id: CHEBI:36282 name: lycorenan def: "An indole alkaloid fundamental parent that has formula C15H17NO." [] synonym: "[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2" RELATED SMILES [ChEBI:] synonym: "C15H17NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRHCMLXIWSVGT-RBSFLKMABT" RELATED InChIKey [ChEBI:] synonym: "lycorenan" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:36283 name: lythran def: "A quinolizidine alkaloid fundamental parent that has formula C24H27NO." [] synonym: "[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\\C=C/CO2)c1" RELATED SMILES [ChEBI:] synonym: "C24H27NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/b8-6-/t20-,21-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTRZJAQTFNGSJM-BDFAEJNJBA" RELATED InChIKey [ChEBI:] synonym: "lythran" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26515 ! quinolizidine alkaloid is_a: CHEBI:38526 ! quinolizidine alkaloid fundamental parent [Term] id: CHEBI:36284 name: lythranidine def: "A piperidine alkaloid fundamental parent that has formula C26H35NO4." [] synonym: "[H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c3cc(CC[C@H](O)C1)ccc3O)N2" RELATED SMILES [ChEBI:] synonym: "C26H35NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3/t19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMHNVGKPQLKSHM-CZYKHXBRBX" RELATED InChIKey [ChEBI:] synonym: "lythranidine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1555440 "Beilstein Registry Number" xref: ChemIDplus:70832-04-1 "CAS Registry Number" is_a: CHEBI:26147 ! piperidine alkaloid is_a: CHEBI:38529 ! piperidine alkaloid fundamental parent [Term] id: CHEBI:36285 name: nupharidine alt_id: CHEBI:329557 def: "A quinolizidine alkaloid fundamental parent that has formula C15H23NO2." [] synonym: "[H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c1ccoc1" RELATED SMILES [ChEBI:] synonym: "C15H23NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HISDAJRMKAJROU-PTNZTPPNBC" RELATED InChIKey [ChEBI:] synonym: "nupharidine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1216715 "Beilstein Registry Number" xref: Beilstein:18873 "Beilstein Registry Number" is_a: CHEBI:26515 ! quinolizidine alkaloid is_a: CHEBI:38526 ! quinolizidine alkaloid fundamental parent [Term] id: CHEBI:36286 name: ormosanine def: "A quinolizidine alkaloid fundamental parent that has formula C20H35N3." [] synonym: "[H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1" RELATED SMILES [ChEBI:] synonym: "C20H35N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUKCLPPRYNXRAF-VTYCOLDWBW" RELATED InChIKey [ChEBI:] synonym: "ormosanine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6892989 "Beilstein Registry Number" is_a: CHEBI:26515 ! quinolizidine alkaloid is_a: CHEBI:38526 ! quinolizidine alkaloid fundamental parent [Term] id: CHEBI:36287 name: hydrogentellurate def: "A tellurium oxoanion that has formula HO4Te." [] synonym: "[H]O[Te]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[TeO3(OH)](-)" RELATED [IUPAC:] synonym: "HO4Te" RELATED FORMULA [ChEBI:] synonym: "HTeO4(-)" RELATED [IUPAC:] synonym: "hydrogentellurate" EXACT [IUPAC:] synonym: "hydrogentellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4Te/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHGGEBRKUWZHEK-DWMPLTQLCU" RELATED InChIKey [ChEBI:] xref: Gmelin:323795 "Gmelin Registry Number" is_a: CHEBI:33520 ! tellurium oxoanion relationship: is_conjugate_acid_of CHEBI:30464 ! tellurate relationship: is_conjugate_base_of CHEBI:30463 ! telluric acid [Term] id: CHEBI:36288 name: orthotellurate(5-) def: "An orthotellurate ion that has formula HO6Te." [] synonym: "[H]O[Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "[TeO5(OH)](5-)" RELATED [IUPAC:] synonym: "HO6Te" RELATED FORMULA [ChEBI:] synonym: "HTeO6(5-)" RELATED [IUPAC:] synonym: "hydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidopentaoxidotellurate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5/fHO6Te/h1-5h/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-GUTNBDQVCZ" RELATED InChIKey [ChEBI:] xref: Gmelin:324847 "Gmelin Registry Number" is_a: CHEBI:36289 ! orthotellurate ion relationship: is_conjugate_acid_of CHEBI:30462 ! orthotellurate(6-) relationship: is_conjugate_base_of CHEBI:36290 ! orthotellurate(4-) [Term] id: CHEBI:36289 name: orthotellurate ion synonym: "orthotellurate anions" RELATED [ChEBI:] synonym: "orthotellurate ions" RELATED [ChEBI:] is_a: CHEBI:33520 ! tellurium oxoanion [Term] id: CHEBI:36290 name: orthotellurate(4-) def: "An orthotellurate ion that has formula H2O6Te." [] synonym: "[H]O[Te]([O-])([O-])([O-])([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "[TeO4(OH)2](4-)" RELATED [IUPAC:] synonym: "dihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidotetraoxidotellurate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O6Te" RELATED FORMULA [ChEBI:] synonym: "H2TeO6(4-)" RELATED [IUPAC:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4/fH2O6Te/h1-4h/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-MPNFLNLUCE" RELATED InChIKey [ChEBI:] xref: Gmelin:324848 "Gmelin Registry Number" is_a: CHEBI:36289 ! orthotellurate ion relationship: is_conjugate_acid_of CHEBI:36288 ! orthotellurate(5-) relationship: is_conjugate_base_of CHEBI:36291 ! orthotellurate(3-) [Term] id: CHEBI:36291 name: orthotellurate(3-) def: "An orthotellurate ion that has formula H3O6Te." [] synonym: "[H]O[Te]([O-])([O-])([O-])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[TeO3(OH)3](3-)" RELATED [IUPAC:] synonym: "H3O6Te" RELATED FORMULA [ChEBI:] synonym: "H3TeO6(3-)" RELATED [IUPAC:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-3/fH3O6Te/h1-3h/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-IHSULLHMCQ" RELATED InChIKey [ChEBI:] synonym: "trihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidotrioxidotellurate(3-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:324850 "Gmelin Registry Number" is_a: CHEBI:36289 ! orthotellurate ion relationship: is_conjugate_acid_of CHEBI:36290 ! orthotellurate(4-) relationship: is_conjugate_base_of CHEBI:36292 ! orthotellurate(2-) [Term] id: CHEBI:36292 name: orthotellurate(2-) def: "An orthotellurate ion that has formula H4O6Te." [] synonym: "[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[TeO2(OH)4](2-)" RELATED [IUPAC:] synonym: "H4O6Te" RELATED FORMULA [ChEBI:] synonym: "H4TeO6(2-)" RELATED [IUPAC:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2/fH4O6Te/h1-2h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-CVVKSIKQCO" RELATED InChIKey [ChEBI:] synonym: "tetrahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxidodioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:324851 "Gmelin Registry Number" is_a: CHEBI:36289 ! orthotellurate ion relationship: is_conjugate_acid_of CHEBI:36291 ! orthotellurate(3-) relationship: is_conjugate_base_of CHEBI:36293 ! orthotellurate(1-) [Term] id: CHEBI:36293 name: orthotellurate(1-) def: "An orthotellurate ion that has formula H5O6Te." [] synonym: "[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[TeO(OH)5](-)" RELATED [IUPAC:] synonym: "H5O6Te" RELATED FORMULA [ChEBI:] synonym: "H5TeO6(-)" RELATED [IUPAC:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-1/fH5O6Te/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FXADMRZICBQPQY-JYZLEKGCCN" RELATED InChIKey [ChEBI:] synonym: "pentahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxidooxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:240158 "Gmelin Registry Number" is_a: CHEBI:36289 ! orthotellurate ion relationship: is_conjugate_acid_of CHEBI:36292 ! orthotellurate(2-) relationship: is_conjugate_base_of CHEBI:30461 ! orthotelluric acid [Term] id: CHEBI:36294 name: hexacyanoferrate(4-) salt synonym: "ferrocyanide salts" RELATED [ChEBI:] synonym: "ferrocyanides" RELATED [ChEBI:] synonym: "hexacyanoferrate(4-) salt" EXACT [ChEBI:] synonym: "hexacyanoferrate(4-) salts" RELATED [ChEBI:] is_a: CHEBI:36295 ! hexacyanoferrate salt relationship: has_part CHEBI:5032 ! ferrocyanide [Term] id: CHEBI:36295 name: hexacyanoferrate salt synonym: "hexacyanoferrate salt" EXACT [ChEBI:] synonym: "hexacyanoferrate salts" RELATED [ChEBI:] synonym: "hexacyanoferrates" RELATED [ChEBI:] is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:36296 name: hexacyanoferrate(3-) salt synonym: "ferricyanide salts" RELATED [ChEBI:] synonym: "ferricyanides" RELATED [ChEBI:] synonym: "hexacyanoferrate(3-) salt" EXACT [ChEBI:] synonym: "hexacyanoferrate(3-) salts" RELATED [ChEBI:] is_a: CHEBI:36295 ! hexacyanoferrate salt relationship: has_part CHEBI:5020 ! ferricyanide [Term] id: CHEBI:36298 name: 1-naphthoate alt_id: CHEBI:19072 alt_id: CHEBI:30901 def: "A naphthoate that has formula C11H7O2." [] synonym: "1-naphthoate(1-)" RELATED [ChEBI:] synonym: "[O-]C(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1/fC11H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNETULKMXZVUST-FMSXMSMACP" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3905477 "Beilstein Registry Number" xref: Gmelin:332225 "Gmelin Registry Number" is_a: CHEBI:25482 ! naphthoate relationship: is_conjugate_base_of CHEBI:36466 ! 1-naphthoic acid [Term] id: CHEBI:36299 name: tricarboxylic acid monoanion synonym: "tricarboxylic acid monoanions" RELATED [ChEBI:] is_a: CHEBI:35753 ! tricarboxylic acid anion [Term] id: CHEBI:36300 name: tricarboxylic acid dianion synonym: "tricarboxylic acid dianions" RELATED [ChEBI:] is_a: CHEBI:35753 ! tricarboxylic acid anion [Term] id: CHEBI:36301 name: ferroheme o def: "A heme o that has formula C49H58FeN4O5." [] synonym: "[3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H58FeN4O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H](O)c1c(C)c2C=C3C(C)=C(CCC(O)=O)C4=[N]3[Fe]35[N]6=C(C=c7c(C)c(CCC(O)=O)c(=C4)n37)C(C=C)=C(C)C6=Cc1n25" RELATED SMILES [ChEBI:] synonym: "HEME O" RELATED [PDBeChem:] synonym: "InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1/fC49H58N4O5.Fe/h55,57H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPASSVCDRERW-ZQZVACJLDX" RELATED InChIKey [ChEBI:] xref: Gmelin:703238 "Gmelin Registry Number" xref: PDBeChem:HEO "PDBeChem" is_a: CHEBI:24480 ! heme o is_a: CHEBI:38573 ! ferroheme [Term] id: CHEBI:36302 name: icosa-5,8,12,14-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "eicosa-5,8,12,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-9,12-13,15-16H,2-5,10-11,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTNWQVQXYXBHKL-PKSOQXRJCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36303 name: chlorin def: "A member of the chlorins that has formula C20H16N4." [] synonym: "2,3-dihydro-21H,23H-porphine" RELATED [ChemIDplus:] synonym: "2,3-dihydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "C20H16N4" RELATED FORMULA [ChEBI:] synonym: "chlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=SURLGNKAQXKNSP-DBLYXWCIBK" RELATED InChIKey [ChEBI:] xref: Beilstein:1224199 "Beilstein Registry Number" xref: Beilstein:309943 "Beilstein Registry Number" xref: ChemIDplus:2683-84-3 "CAS Registry Number" is_a: CHEBI:33910 ! chlorins is_a: CHEBI:35794 ! tetrapyrrole fundamental parent [Term] id: CHEBI:36304 name: bacteriochlorin def: "A member of the bacteriochlorins that has formula C20H18N4." [] synonym: "7,8,17,18-tetrahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "bacteriochlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "C20H18N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=BHPNXACHQYJJJS-CEVVSZFKBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1163146 "Beilstein Registry Number" xref: Beilstein:6741871 "Beilstein Registry Number" xref: ChemIDplus:2683-78-5 "CAS Registry Number" xref: Gmelin:1747681 "Gmelin Registry Number" is_a: CHEBI:35794 ! tetrapyrrole fundamental parent is_a: CHEBI:52581 ! bacteriochlorins [Term] id: CHEBI:36305 name: bilane def: "A member of the bilanes that has formula C19H20N4." [] synonym: "5,10,15,22,23,24-hexahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "bilane" EXACT [JCBN:] synonym: "bilinogen" RELATED [JCBN:] synonym: "C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1" RELATED SMILES [ChEBI:] synonym: "C19H20N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H20N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,20-23H,11-13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AXMKEYXDFDKKIO-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:8008279 "Beilstein Registry Number" is_a: CHEBI:22866 ! bilanes is_a: CHEBI:35794 ! tetrapyrrole fundamental parent [Term] id: CHEBI:36306 name: icosa-5,8,11,14-tetraenoic acid def: "An icosatetraenoic acid that has formula C20H32O2." [] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZXBAPSDXZZRGB-PKSOQXRJCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36033 ! icosatetraenoic acid [Term] id: CHEBI:36307 name: glycosyl alditol is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:36309 name: cyclic tetrapyrrole synonym: "cyclic tetrapyrroles" RELATED [ChEBI:] synonym: "macrocyclic tetrapyrrole" RELATED [ChEBI:] synonym: "macrocyclic tetrapyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26932 ! tetrapyrrole is_a: CHEBI:47882 ! cyclic polypyrrole [Term] id: CHEBI:36310 name: glycosylglycerol phosphate synonym: "glycosylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:26707 ! glycerol phosphate [Term] id: CHEBI:36311 name: corphinoid is_a: CHEBI:36309 ! cyclic tetrapyrrole [Term] id: CHEBI:36312 name: sarpagan def: "An indole alkaloid fundamental parent that has formula C19H22N2." [] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(C)[C@@]2([H])Cc1c3[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/b12-3-/t11-,14-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYHCUPNFCQEQJQ-ZKHWTIRYBD" RELATED InChIKey [ChEBI:] synonym: "sarpagan" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:759382 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:36313 name: glycerophosphocholine alt_id: CHEBI:26698 alt_id: CHEBI:35763 synonym: "glycerophosphocholines" RELATED [ChEBI:] is_a: CHEBI:36700 ! phosphocholine is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:36314 name: glycerophosphoethanolamine alt_id: CHEBI:26700 alt_id: CHEBI:35765 synonym: "glycerophosphoethanolamines" RELATED [ChEBI:] is_a: CHEBI:36711 ! phosphoethanolamine is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:36315 name: glycerophosphoinositol alt_id: CHEBI:26040 alt_id: CHEBI:35770 synonym: "glycerophosphoinositols" RELATED [ChEBI:] is_a: CHEBI:37739 ! glycerophospholipid relationship: has_functional_parent CHEBI:24848 ! inositol [Term] id: CHEBI:36316 name: dipyrrole synonym: "dipyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:36317 name: tripyrrole synonym: "tripyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:36318 name: dipyrrin def: "A member of the dipyrrins that has formula C9H8N2." [] synonym: "2-(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1=CC(=Cc2ccc[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "dipyrrin" EXACT [JCBN:] synonym: "dipyrromethene" RELATED [JCBN:] synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVTCUIZCVUGJHS-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "pyrromethene" RELATED [JCBN:] is_a: CHEBI:36749 ! dipyrrins [Term] id: CHEBI:36319 name: dipyrromethane def: "A dipyrrole that has formula C9H10N2." [] synonym: "2,2'-dipyrrolylmethane" RELATED [JCBN:] synonym: "2,2'-methylenebis(1H-pyrrole)" RELATED [ChEBI:] synonym: "5,10-dihydrodipyrrin" RELATED [JCBN:] synonym: "C(c1ccc[nH]1)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "C9H10N2" RELATED FORMULA [ChEBI:] synonym: "di(1H-pyrrol-2-yl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "di-2-pyrrolylmethane" RELATED [NIST Chemistry WebBook:] synonym: "dipyrromethane" EXACT [JCBN:] synonym: "dipyrrylmethane" RELATED [JCBN:] synonym: "InChI=1/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PBTPREHATAFBEN-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "pyrromethane" RELATED [JCBN:] xref: Beilstein:124440 "Beilstein Registry Number" xref: Gmelin:1443173 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21211-65-4 "CAS Registry Number" is_a: CHEBI:36316 ! dipyrrole [Term] id: CHEBI:36320 name: tripyrrin def: "A tripyrrole that has formula C14H11N3." [] synonym: "2,5-bis(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N3" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11N3/c1-3-11(15-7-1)9-13-5-6-14(17-13)10-12-4-2-8-16-12/h1-10,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQURRFBHIHZJDG-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "tripyrrin" EXACT [JCBN:] is_a: CHEBI:36317 ! tripyrrole [Term] id: CHEBI:36321 name: porphyrinogens def: "Hexahydroporphyrins in which the nitrogen atoms and four meso positions are saturated." [] synonym: "calix[4]pyrroles" RELATED [ChEBI:] synonym: "porphyrinogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36309 ! cyclic tetrapyrrole is_a: CHEBI:51389 ! calixpyrroles [Term] id: CHEBI:363227 name: 6alpha,20xi-murideoxycholic acid def: "The 6alpha,20xi-stereomer of murideoxycholic acid." [] synonym: "3alpha,6alpha-dihydroxy-5beta,20xi-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-ZPBCICKLDC" RELATED InChIKey [ChEBI:] xref: CiteXplore:18307294 "PubMed citation" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36850 ! 6alpha-hydroxy steroid relationship: has_functional_parent CHEBI:16359 ! cholic acid [Term] id: CHEBI:36323 name: oxyacanthan def: "An isoquinoline alkaloid fundamental parent that has formula C32H30N2O2." [] synonym: "[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3" RELATED SMILES [ChEBI:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-30-32-24(14-16-34-30)4-2-6-31(32)36-27-12-9-23-13-15-33-29(19-22)28(23)20-27/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZSYZRMPLNZZJS-IHLOFXLRBF" RELATED InChIKey [ChEBI:] synonym: "oxyacanthan" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:36324 name: samandarine def: "A steroid alkaloid fundamental parent that has formula C19H31NO2." [] synonym: "1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol" RELATED [JCBN:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C[C@@H](O)C[C@@]34[H])[C@@]1(C)[C@@H]1CN[C@H](C2)O1" RELATED SMILES [ChEBI:] synonym: "C19H31NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJCSQOSWSRPBOU-XTXNWKRWBO" RELATED InChIKey [ChEBI:] synonym: "samandarine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:14646 "Beilstein Registry Number" xref: ChemIDplus:467-51-6 "CAS Registry Number" is_a: CHEBI:38516 ! steroid alkaloid fundamental parent [Term] id: CHEBI:36325 name: rheadan def: "A benzazepine alkaloid that has formula C17H17NO." [] synonym: "[H][C@]12NCCc3ccccc3[C@@]1([H])OCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "C17H17NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/t16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNCWDNRLFCEIRN-IAGOWNOFBM" RELATED InChIKey [ChEBI:] synonym: "rheadan" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38523 ! benzazepine alkaloid is_a: CHEBI:38527 ! benzazepine alkaloid fundamental parent [Term] id: CHEBI:36326 name: octadecanoid def: "Unsaturated C18 fatty acids and skeletally related compounds." [] synonym: "octadecanoids" RELATED [ChEBI:] is_a: CHEBI:27208 ! unsaturated fatty acid [Term] id: CHEBI:36327 name: tubocuraran def: "A benzylisoquinoline alkaloid that has formula C32H30N2O2." [] synonym: "[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3" RELATED SMILES [ChEBI:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H30N2O2/c1-3-22-17-26(5-1)35-27-12-9-23-13-15-33-29(28(23)20-27)18-21-7-10-25(11-8-21)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYUGMJOCKSHVAU-XZWHSSHBBR" RELATED InChIKey [ChEBI:] synonym: "tubocuraran" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22750 ! benzylisoquinoline alkaloid is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:36328 name: HODE def: "Hydroxy-octadecadienoic acids, formed in mammalian cells from the corresponding hydroperoxy compounds (HPODEs)." [] synonym: "HODEs" RELATED [ChEBI:] is_a: CHEBI:36326 ! octadecanoid [Term] id: CHEBI:36329 name: HPODE def: "Hydroperoxy-octadecadienoic acids, formed in mammalian cells by peroxidation of linoleic acid." [] synonym: "HPODEs" RELATED [ChEBI:] is_a: CHEBI:36326 ! octadecanoid [Term] id: CHEBI:36330 name: senecionan def: "A pyrrolizine alkaloid that has formula C18H29NO2." [] synonym: "(3Z,5R,6S,14aR,14bR)-3-ethylidene-5,6-dimethyl-2,3,4,5,6,7,9,11,13,14,14a,14b-dodecahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine" RELATED [IUPAC:] synonym: "[H]\\C(C)=C1\\CO[C@]2([H])CCN3CC=C(COC[C@@H](C)[C@H](C)C1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "C18H29NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4-/t13-,14-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJOOXTWCVPOHPT-MNHUKLIDBL" RELATED InChIKey [ChEBI:] synonym: "senecionan" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35506 ! alkaloid fundamental parent is_a: CHEBI:38521 ! pyrrolizine alkaloid [Term] id: CHEBI:36331 name: octadeca-10,12-dienoic acid def: "An octadecadienoic acid that has formula C18H32O2." [] synonym: "10,12-octadecadienoic acid" RELATED [ChEBI:] synonym: "[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=GKJZMAHZJGSBKD-LILDFLRNCB" RELATED InChIKey [ChEBI:] synonym: "octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25627 ! octadecadienoic acid [Term] id: CHEBI:36332 name: hispidin def: "Fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus)." [] synonym: "6-(3,4-dihydroxystyryl)-4-hydroxy-2-pyrone" RELATED [ChemIDplus:] synonym: "6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one" RELATED [IUPAC:] synonym: "C13H10O5" RELATED FORMULA [ChEBI:] synonym: "hispidin" EXACT [ChemIDplus:] synonym: "InChI=1/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=SGJNQVTUYXCBKH-HNQUOIGGBX" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(\\C=C\\c2ccc(O)c(O)c2)oc(=O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1288087 "Beilstein Registry Number" xref: ChemIDplus:555-55-5 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:37963 ! pyranone relationship: has_role CHEBI:22586 ! antioxidant [Term] id: CHEBI:36333 name: local anaesthetic def: "Any member of a group of drugs that reversibly inhibit the propagation of signals along nerves. Wide variations in potency, stability, toxicity, water-solubility and duration of action determine the route used for administration, e.g. topical, intravenous, epidural or spinal block." [] synonym: "anesthesique local" RELATED [ChEBI:] synonym: "local anaesthetic" EXACT IUPAC_NAME [IUPAC:] synonym: "local anaesthetics" RELATED [ChEBI:] synonym: "local anesthetics" RELATED [ChEBI:] synonym: "Lokalanaesthetikum" RELATED [ChEBI:] is_a: CHEBI:38867 ! anaesthetic [Term] id: CHEBI:36334 name: naphthalene-1,3,5-trisulfonic acid def: "A naphthalenesulfonic acid that has formula C10H8O9S3." [] synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/f/h11,14,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=INMHJULHWVWVFN-NIBQDQHNCT" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,3,5-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1,3,5-trisulphonic acid" RELATED [ChemIDplus:] synonym: "OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2677842 "Beilstein Registry Number" xref: ChemIDplus:6654-64-4 "CAS Registry Number" is_a: CHEBI:36336 ! naphthalenesulfonic acid [Term] id: CHEBI:36335 name: trypanocidal drug def: "A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatina." [] synonym: "trypanocidal drugs" RELATED [ChEBI:] synonym: "trypanocide" RELATED [ChEBI:] synonym: "trypanosomicidal agents" RELATED [ChEBI:] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:36336 name: naphthalenesulfonic acid synonym: "naphthalenesulfonic acids" RELATED [ChEBI:] is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:36337 name: strychnidine def: "A quinoline alkaloid fundamental parent that has formula C21H24N2O." [] synonym: "[H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]" RELATED SMILES [ChEBI:] synonym: "C21H24N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/t14-,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGRTUYYPROFOFX-ZMUQRAOQBJ" RELATED InChIKey [ChEBI:] synonym: "strychnidine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:44534 "Beilstein Registry Number" is_a: CHEBI:26509 ! quinoline alkaloid is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38514 ! quinoline alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:36338 name: lepton def: "Lepton is a fermion that does not experience the strong force (strong interaction). The term is derived from the Greek lambdaepsilonpitauomicronsigma (small, thin)." [] synonym: "leptons" RELATED [ChEBI:] is_a: CHEBI:33233 ! fundamental particle is_a: CHEBI:36340 ! fermion [Term] id: CHEBI:36339 name: baryon def: "Baryon is a fermion that does experience the strong force (strong interaction). The term is derived from the Greek betaalpharhoupsilonsigma (heavy)." [] synonym: "baryons" RELATED [ChEBI:] is_a: CHEBI:36340 ! fermion is_a: CHEBI:36344 ! hadron [Term] id: CHEBI:36340 name: fermion def: "Particle of half-integer spin quantum number following Fermi-Dirac statistics. Fermions are named after Enrico Fermi." [] synonym: "fermion" EXACT IUPAC_NAME [IUPAC:] synonym: "fermions" RELATED [ChEBI:] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:36341 name: boson def: "Particle of integer spin quantum number following Bose-Einstein statistics. Bosons are named after Satyendra Nath Bose." [] synonym: "boson" EXACT IUPAC_NAME [IUPAC:] synonym: "bosons" RELATED [ChEBI:] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:36342 name: subatomic particle def: "A particle smaller than an atom." [] synonym: "subatomic particles" RELATED [ChEBI:] [Term] id: CHEBI:36343 name: composite particle def: "A subatomic particle known to have substructure (i.e. consisting of smaller particles)." [] synonym: "composite particles" RELATED [ChEBI:] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:36344 name: hadron def: "Hadron is a subatomic particle which experiences the strong force." [] synonym: "hadrons" RELATED [ChEBI:] is_a: CHEBI:36343 ! composite particle [Term] id: CHEBI:36345 name: meson def: "A hadron with zero or integer spin; a strongly interacting boson. The term is derived from the Greek muepsilonsigmaomicronsigma (medium, middle)." [] synonym: "mesons" RELATED [ChEBI:] is_a: CHEBI:36341 ! boson is_a: CHEBI:36344 ! hadron [Term] id: CHEBI:36346 name: quark def: "Quarks comprise one of two classes of the fundamental particles. Quarks possess fractional electric charges and are not observed in free state. The word " [] synonym: "quarks" RELATED [ChEBI:] is_a: CHEBI:33233 ! fundamental particle is_a: CHEBI:36340 ! fermion [Term] id: CHEBI:36347 name: nuclear particle def: "A nucleus or any of its constituents in any of their energy states." [] synonym: "nuclear particle" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:36348 name: pi meson def: "The collective name for zero-spin mesons pi(+), pi(-) and pi(0)." [] synonym: "pi meson" EXACT [ChEBI:] synonym: "pi-meson" RELATED [ChEBI:] synonym: "pion" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36345 ! meson [Term] id: CHEBI:36349 name: pi(+) meson def: "A subatomic particle of charge number +1, zero spin and rest mass of 0.1498323(8) u, or 139.5679(7) MeV." [] synonym: "pi(+)" RELATED [ChEBI:] synonym: "positive pion" RELATED [ChEBI:] is_a: CHEBI:36348 ! pi meson [Term] id: CHEBI:36350 name: pi(-) meson def: "A subatomic particle of charge number -1, zero spin and rest mass of 0.1498323(8) u, or 139.5679(7) MeV." [] synonym: "negative pion" RELATED [ChEBI:] synonym: "pi(-)" RELATED [IUPAC:] is_a: CHEBI:36348 ! pi meson [Term] id: CHEBI:36351 name: pi(0) meson def: "A subatomic particle of zero charge, zero spin and rest mass of 0.1449008(9) u, or 134.9743(8) MeV." [] synonym: "neutral pion" RELATED [ChEBI:] synonym: "pi(0)" RELATED [IUPAC:] is_a: CHEBI:36348 ! pi meson [Term] id: CHEBI:36352 name: neutrino def: "An elementary particle of spin 1/2, zero electric charge and negligible rest mass. Three known types (flavors) of neutrino are electron neutrino, muon neutrino and tau neutrino, named after their charged partner leptons. The term " [] synonym: "nu" RELATED [ChEBI:] is_a: CHEBI:36338 ! lepton [Term] id: CHEBI:36353 name: muon neutrino synonym: "muon neutrino" EXACT IUPAC_NAME [IUPAC:] synonym: "numu" RELATED [ChEBI:] is_a: CHEBI:36352 ! neutrino [Term] id: CHEBI:36354 name: tau neutrino synonym: "nutau" RELATED [ChEBI:] synonym: "tau-neutrino" RELATED [ChEBI:] is_a: CHEBI:36352 ! neutrino [Term] id: CHEBI:36355 name: tau lepton def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 1777.05 MeV." [] synonym: "tau" RELATED [ChEBI:] synonym: "tau-lepton" RELATED [ChEBI:] synonym: "tauon" RELATED [ChEBI:] is_a: CHEBI:36338 ! lepton [Term] id: CHEBI:36356 name: muon def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.113428913(17) u, or 105.658389(34) MeV." [] synonym: "mu(-)" RELATED [IUPAC:] synonym: "Mueon" RELATED [ChEBI:] synonym: "muon" EXACT IUPAC_NAME [IUPAC:] synonym: "My-Teilchen" RELATED [ChEBI:] synonym: "Myon" RELATED [ChEBI:] synonym: "negative muon" RELATED [ChEBI:] is_a: CHEBI:36338 ! lepton [Term] id: CHEBI:36357 name: polyatomic entity def: "Any molecular entity consisting of more than one atom." [] synonym: "polyatomic entities" RELATED [ChEBI:] is_a: CHEBI:23367 ! molecular entity relationship: has_part CHEBI:24433 ! group [Term] id: CHEBI:36358 name: polyatomic ion def: "An ion consisting of more than one atom." [] synonym: "polyatomic ions" RELATED [ChEBI:] is_a: CHEBI:24870 ! ion is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:36359 name: phosphorus oxoacid derivative synonym: "phosphorus oxoacid derivative" EXACT [ChEBI:] is_a: CHEBI:33241 ! oxoacid derivative is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives relationship: has_functional_parent CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:3636 name: chloroprocaine def: "Procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding." [] synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloroprocaine" RELATED [ChemIDplus:] synonym: "4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester" RELATED [ChEBI:] synonym: "C13H19ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl" RELATED SMILES [ChEBI:] synonym: "chloroprocain" RELATED [DrugBank:] synonym: "Chloroprocaine" EXACT [KEGG COMPOUND:] synonym: "chloroprocaine" RELATED INN [ChemIDplus:] synonym: "chloroprocainum" RELATED INN [ChemIDplus:] synonym: "cloroprocaina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VDANGULDQQJODZ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:2808071 "Beilstein Registry Number" xref: ChemIDplus:133-16-4 "CAS Registry Number" xref: DrugBank:DB01161 "DrugBank" xref: KEGG COMPOUND:133-16-4 "CAS Registry Number" xref: KEGG COMPOUND:C07877 "KEGG COMPOUND" xref: KEGG DRUG:D07678 "KEGG DRUG" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:52153 ! diethylaminoethanol relationship: has_functional_parent CHEBI:59472 ! 4-amino-2-chlorobenzoic acid relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:36360 name: phosphorus oxoacids and derivatives is_a: CHEBI:26082 ! phosphorus molecular entity [Term] id: CHEBI:36361 name: phosphorous acid alt_id: CHEBI:26081 alt_id: CHEBI:29196 def: "A phosphorus oxoacid that has formula H3O3P." [] synonym: "[H]OP(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[P(OH)3]" RELATED [IUPAC:] synonym: "H3O3P" RELATED FORMULA [ChEBI:] synonym: "H3PO3" RELATED [IUPAC:] synonym: "H3PO3" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H3O3P/c1-4(2)3/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJMIONKXNSYLSR-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "P(OH)3" RELATED [IUPAC:] synonym: "phosphorige Saeure" RELATED [ChEBI:] synonym: "phosphorous acid" EXACT [IUPAC:] synonym: "trihydrogen trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxophosphoric(3-) acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10294-56-1 "CAS Registry Number" xref: Gmelin:164068 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10294-56-1 "CAS Registry Number" is_a: CHEBI:33457 ! phosphorus oxoacid relationship: is_conjugate_acid_of CHEBI:29258 ! dihydrogenphosphite relationship: is_tautomer_of CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:36363 name: hydroxyphosphanone def: "A phosphorus oxoacid that has formula HO2P." [] synonym: "[P(O)OH]" RELATED [IUPAC:] synonym: "HO2P" RELATED FORMULA [ChEBI:] synonym: "HOPO" RELATED [ChEBI:] synonym: "hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyphosphanone" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO2P/c1-3-2/h(H,1,2)/f/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQZXNSPRSGFJLY-OKIMJQNECD" RELATED InChIKey [ChEBI:] synonym: "OP=O" RELATED SMILES [ChEBI:] xref: Gmelin:1068 "Gmelin Registry Number" is_a: CHEBI:33457 ! phosphorus oxoacid relationship: is_conjugate_acid_of CHEBI:44951 ! dioxidophosphate(1-) [Term] id: CHEBI:36364 name: alkaline earth salt synonym: "alkaline earth salts" RELATED [ChEBI:] is_a: CHEBI:24866 ! salt is_a: CHEBI:33299 ! alkaline earth molecular entity [Term] id: CHEBI:36365 name: hyperon def: "A baryon which contain one or more strange quarks. Hyperons are short-lived and heavier than nucleons." [] synonym: "hyperons" RELATED [ChEBI:] is_a: CHEBI:36339 ! baryon [Term] id: CHEBI:36366 name: up quark def: "A first-generation quark with a charge of +2/3. The up and down quarks are the fundamental constituents of the nucleons." [] synonym: "u" RELATED [ChEBI:] synonym: "u-quark" RELATED [ChEBI:] is_a: CHEBI:36346 ! quark [Term] id: CHEBI:36367 name: down quark def: "A first-generation quark with a charge of -1/3. The up and down quarks are the fundamental constituents of the nucleons." [] synonym: "d" RELATED [ChEBI:] synonym: "d-quark" RELATED [ChEBI:] is_a: CHEBI:36346 ! quark [Term] id: CHEBI:36368 name: strange quark def: "A second-generation quark with a charge of -1/3 and a strangeness of -1." [] synonym: "s" RELATED [ChEBI:] synonym: "s-quark" RELATED [ChEBI:] is_a: CHEBI:36346 ! quark [Term] id: CHEBI:36369 name: charm quark def: "A second-generation quark with a charge of +2/3." [] synonym: "c" RELATED [ChEBI:] synonym: "c-quark" RELATED [ChEBI:] is_a: CHEBI:36346 ! quark [Term] id: CHEBI:3637 name: chloroprocaine hydrochloride alt_id: CHEBI:189357 def: "The monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding." [] synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate monohydrochloride" RELATED [ChemIDplus:] synonym: "4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester hydrochloride" RELATED [ChemIDplus:] synonym: "[2-(4-Amino-2-chloro-benzoyloxy)-ethyl]-diethyl-ammonium; chloride" RELATED [ChEMBL:] synonym: "C13H20Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "chloroprocaine HCl" RELATED [ChemIDplus:] synonym: "Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZKQYDBPUCZLRX-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:3918412 "Beilstein Registry Number" xref: ChEMBL:7359532 "PubMed citation" xref: ChemIDplus:3858-89-7 "CAS Registry Number" xref: DrugBank:DB01161 "DrugBank" xref: KEGG DRUG:3858-89-7 "CAS Registry Number" xref: KEGG DRUG:D00732 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3636 ! chloroprocaine relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:36370 name: bottom quark def: "A third-generation quark with a charge of -1/3." [] synonym: "b" RELATED [ChEBI:] synonym: "b-quark" RELATED [ChEBI:] is_a: CHEBI:36346 ! quark [Term] id: CHEBI:36371 name: top quark def: "A third-generation quark with a charge of +2/3." [] synonym: "t" RELATED [ChEBI:] synonym: "t-quark" RELATED [ChEBI:] is_a: CHEBI:36346 ! quark [Term] id: CHEBI:36372 name: vobasan def: "An indole alkaloid fundamental parent that has formula C20H26N2." [] synonym: "[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31" RELATED SMILES [ChEBI:] synonym: "C20H26N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/b14-4-/t13-,15+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXXKGILOHWFLII-WASXRUECBE" RELATED InChIKey [ChEBI:] synonym: "vobasan" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:36373 name: vindesine alt_id: CHEBI:465111 def: "A vinca alkaloid that has formula C43H55N5O7." [] synonym: "3-(aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" RELATED [ChemIDplus:] synonym: "3-carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" RELATED [ChemIDplus:] synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C43H55N5O7" RELATED FORMULA [ChEBI:] synonym: "desacetylvinblastine amide" RELATED [ChemIDplus:] synonym: "InChI=1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1/f/h44H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HHJUWIANJFBDHT-ZRQMQZBUDE" RELATED InChIKey [ChEBI:] synonym: "methyl (5S,7S,9S)-9-[(2beta,3beta,4beta,5alpha,12beta,19alpha)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7162300 "Beilstein Registry Number" xref: ChemIDplus:53643-48-4 "CAS Registry Number" is_a: CHEBI:27288 ! vinca alkaloid relationship: has_functional_parent CHEBI:27375 ! vincaleukoblastine [Term] id: CHEBI:36374 name: veratraman def: "A piperidine alkaloid fundamental parent that has formula C27H43N." [] synonym: "[H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C" RELATED SMILES [ChEBI:] synonym: "C27H43N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INQCTYQIXKBOAE-HVZOBAMXBF" RELATED InChIKey [ChEBI:] synonym: "veratraman" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26147 ! piperidine alkaloid is_a: CHEBI:38529 ! piperidine alkaloid fundamental parent [Term] id: CHEBI:36375 name: Delta baryon is_a: CHEBI:36365 ! hyperon [Term] id: CHEBI:36376 name: cis-dipyrrin def: "A dipyrrin that has formula C9H8N2." [] synonym: "2-[(Z)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C(c1ccc[nH]1)=C1/C=CC=N/1" RELATED SMILES [ChEBI:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=OVTCUIZCVUGJHS-CLFYSBASBF" RELATED InChIKey [ChEBI:] xref: Beilstein:956789 "Beilstein Registry Number" is_a: CHEBI:36318 ! dipyrrin [Term] id: CHEBI:36377 name: trans-dipyrrin def: "A dipyrrin that has formula C9H8N2." [] synonym: "2-[(E)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C(c1ccc[nH]1)=C1\\C=CC=N\\1" RELATED SMILES [ChEBI:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVTCUIZCVUGJHS-VQHVLOKHBN" RELATED InChIKey [ChEBI:] xref: Beilstein:4377431 "Beilstein Registry Number" is_a: CHEBI:36318 ! dipyrrin [Term] id: CHEBI:36378 name: urobilin alt_id: CHEBI:27245 alt_id: CHEBI:5843 def: "A bilene that has formula C33H42N4O6." [] synonym: "3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "[H]C(=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)=C2CC)c(C)c1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C33H42N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "I-Urobilin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCCOOGTVSRCHX-XUJUVXEQCT" RELATED InChIKey [ChEBI:] synonym: "urobilin" EXACT [JCBN:] xref: Beilstein:3027217 "Beilstein Registry Number" xref: ChemIDplus:1856-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C05794 "KEGG COMPOUND" is_a: CHEBI:36736 ! bilenes relationship: has_parent_hydride CHEBI:36732 ! bilene-b [Term] id: CHEBI:36379 name: tubulosan def: "An indole alkaloid fundamental parent that has formula C27H33N3." [] synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "C27H33N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/t18-,20-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AIZBUQBFRLEIBW-LXFCCGDJBM" RELATED InChIKey [ChEBI:] synonym: "tubulosan" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:3638 name: chloroquine alt_id: CHEBI:106579 alt_id: CHEBI:563008 def: "A quinoline alkaloid that has formula C18H26ClN3." [] synonym: "Aralen" RELATED BRAND_NAME [DrugBank:] synonym: "Artrichin" RELATED BRAND_NAME [DrugBank:] synonym: "Bemaphate" RELATED BRAND_NAME [DrugBank:] synonym: "C18H26ClN3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Capquin" RELATED BRAND_NAME [DrugBank:] synonym: "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "Chlorochin" RELATED [ChemIDplus:] synonym: "chloroquine" RELATED INN [ChemIDplus:] synonym: "Chloroquine" EXACT [KEGG COMPOUND:] synonym: "chloroquinum" RELATED INN [ChemIDplus:] synonym: "cloroquina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTVZRBIWZFKQO-PKSOQXRJCD" RELATED InChIKey [ChEBI:] synonym: "N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nivaquine B" RELATED BRAND_NAME [DrugBank:] synonym: "Resoquine" RELATED BRAND_NAME [DrugBank:] synonym: "Reumachlor" RELATED BRAND_NAME [DrugBank:] synonym: "Sanoquin" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:482809 "Beilstein Registry Number" xref: ChemIDplus:54-05-7 "CAS Registry Number" xref: DrugBank:DB00608 "DrugBank" xref: Gmelin:781126 "Gmelin Registry Number" xref: KEGG COMPOUND:54-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C07625 "KEGG COMPOUND" xref: KEGG DRUG:D02366 "KEGG DRUG" xref: NIST Chemistry WebBook:54-05-7 "CAS Registry Number" xref: Patent:DE683692 "Patent" xref: Patent:US2233970 "Patent" is_a: CHEBI:26509 ! quinoline alkaloid relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:36380 name: emetan def: "An isoquinoline alkaloid fundamental parent that has formula C25H32N2." [] synonym: "[H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "C25H32N2" RELATED FORMULA [ChEBI:] synonym: "emetan" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/t18-,21-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSQYVPHTTWSOHG-CKBKHPSWBX" RELATED InChIKey [ChEBI:] is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:36381 name: (2S,3S,11bS)-benzquinamide def: "A benzquinamide that has formula C22H32N2O5." [] synonym: "(2S,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "C22H32N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSZILQVIPPROJI-FHWLQOOXBW" RELATED InChIKey [ChEBI:] xref: Beilstein:502386 "Beilstein Registry Number" is_a: CHEBI:27662 ! benzquinamide [Term] id: CHEBI:36382 name: (2R,3S,11bS)-benzquinamide def: "A benzquinamide that has formula C22H32N2O5." [] synonym: "(2R,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "C22H32N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSZILQVIPPROJI-GBESFXJTBV" RELATED InChIKey [ChEBI:] xref: Beilstein:502387 "Beilstein Registry Number" is_a: CHEBI:27662 ! benzquinamide [Term] id: CHEBI:36383 name: strontium dichloride def: "A strontium salt that has formula Cl2Sr." [] synonym: "[Cl-].[Cl-].[Sr++]" RELATED SMILES [ChEBI:] synonym: "Cl2Sr" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2ClH.Sr/h2*1H;/q;;+2/p-2/f2Cl.Sr/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBGXTDRMVNFER-GSCHLNCOCE" RELATED InChIKey [ChEBI:] synonym: "SrCl2" RELATED [IUPAC:] synonym: "strontium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium dichloride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10476-85-4 "CAS Registry Number" xref: Gmelin:463924 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10476-85-4 "CAS Registry Number" is_a: CHEBI:36093 ! inorganic chloride salt is_a: CHEBI:36384 ! strontium salt [Term] id: CHEBI:36384 name: strontium salt synonym: "strontium salts" RELATED [ChEBI:] synonym: "Strontiumsalz" RELATED [ChEBI:] synonym: "Strontiumsalze" RELATED [ChEBI:] is_a: CHEBI:36364 ! alkaline earth salt is_a: CHEBI:37131 ! strontium molecular entity [Term] id: CHEBI:36385 name: strontium dichloride hexahydrate def: "A strontium salt that has formula Cl2H12O6Sr." [] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl" RELATED SMILES [ChEBI:] synonym: "Cl2H12O6Sr" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2/f2Cl.6H2O.Sr/h2*1h;;;;;;;/q2*-1;;;;;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AMGRXJSJSONEEG-FBIHJZIYCV" RELATED InChIKey [ChEBI:] synonym: "SrCl2.6H2O" RELATED [IUPAC:] synonym: "strontium chloride hexahydrate" RELATED [ChemIDplus:] synonym: "strontium dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium dichloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10025-70-4 "CAS Registry Number" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:36384 ! strontium salt relationship: has_part CHEBI:36383 ! strontium dichloride [Term] id: CHEBI:36386 name: dichloroacetic acid alt_id: CHEBI:113366 alt_id: CHEBI:23695 alt_id: CHEBI:4502 alt_id: CHEBI:49918 synonym: "2,2-dichloroacetic acid" RELATED [ChemIDplus:] synonym: "bichloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C2H2Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dichloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dichloressigsaeure" RELATED [ChEBI:] synonym: "DICHLORO-ACETIC ACID" RELATED [PDBeChem:] synonym: "Dichloroacetate" RELATED [KEGG COMPOUND:] synonym: "dichloroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTHNDFMNIQAHM-JSWHHWTPCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] xref: ChemIDplus:1098596 "Beilstein Registry Number" xref: ChemIDplus:79-43-6 "CAS Registry Number" xref: Gmelin:2477 "Gmelin Registry Number" xref: KEGG COMPOUND:79-43-6 "CAS Registry Number" xref: KEGG COMPOUND:C11149 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-43-6 "CAS Registry Number" xref: PDBeChem:TF4 "PDBeChem" relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:28240 ! dichloroacetate [Term] id: CHEBI:36387 name: chloroalkene def: "A compound derived from an alkene by replacing a hydrogen atom with a chlorine atom." [] synonym: "chloroalkenes" RELATED [ChEBI:] is_a: CHEBI:39482 ! chloroolefin is_a: CHEBI:5610 ! haloalkene [Term] id: CHEBI:36388 name: saturated organic heterocyclic parent synonym: "saturated heterocyclic parent hydride" RELATED [ChEBI:] synonym: "saturated heterocyclic parent hydrides" RELATED [ChEBI:] synonym: "saturated organic heterocyclic parents" RELATED [ChEBI:] is_a: CHEBI:35552 ! heterocyclic organic fundamental parent [Term] id: CHEBI:36389 name: saturated organic heteromonocyclic parent synonym: "saturated heteromonocyclic parent hydride" RELATED [ChEBI:] synonym: "saturated heteromonocyclic parent hydrides" RELATED [ChEBI:] synonym: "saturated organic heteromonocyclic parents" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:36388 ! saturated organic heterocyclic parent [Term] id: CHEBI:3639 name: chlorothalonil alt_id: CHEBI:588115 def: "An organochlorine compound that has formula C8Cl4N2." [] synonym: "1,3-Dicyanotetrachlorobenzene" RELATED [ChemIDplus:] synonym: "2,4,5,6-Tetrachloro-3-cyanobenzonitrile" RELATED [ChemIDplus:] synonym: "2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C8Cl4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorothalonil" EXACT [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl" RELATED SMILES [ChEBI:] synonym: "Daconil" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14" RELATED InChI [ChEBI:] synonym: "InChIKey=CRQQGFGUEAVUIL-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "m-TCPN" RELATED [ChemIDplus:] synonym: "m-Tetrachlorophthalonitrile" RELATED [ChemIDplus:] synonym: "meta-TCPN" RELATED [ChemIDplus:] synonym: "meta-Tetrachlorophthalodinitrile" RELATED [ChemIDplus:] synonym: "Tetrachloroisophthalonitrile" RELATED [KEGG COMPOUND:] xref: Beilstein:1978326 "Beilstein Registry Number" xref: KEGG COMPOUND:1897-45-6 "CAS Registry Number" xref: KEGG COMPOUND:C11037 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1897-45-6 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:38218 ! isophthalonitrile relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:36390 name: 3,3'-dimethoxy-trans-stilbene-4,4'-diol def: "A 3,3'-dimethoxystilbene-4,4'-diol that has formula C16H16O4." [] synonym: "2,2'-dimethoxy-4,4'-[(1E)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(E)-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:] synonym: "C16H16O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)\\C=C\\c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPXJFAYGYIGRU-ONEGZZNKBR" RELATED InChIKey [ChEBI:] xref: Beilstein:3209901 "Beilstein Registry Number" is_a: CHEBI:17501 ! 3,3'-dimethoxystilbene-4,4'-diol relationship: has_functional_parent CHEBI:36012 ! trans-stilbene-4,4'-diol [Term] id: CHEBI:36391 name: 3,3'-dimethoxy-cis-stilbene-4,4'-diol def: "A 3,3'-dimethoxystilbene-4,4'-diol that has formula C16H16O4." [] synonym: "2,2'-dimethoxy-4,4'-[(1Z)-ethene-1,2-diyl]diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(Z)-ethene-1,2-diylbis(2-methoxyphenol)" RELATED [IUPAC:] synonym: "C16H16O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)\\C=C/c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPXJFAYGYIGRU-ARJAWSKDBC" RELATED InChIKey [ChEBI:] xref: Beilstein:9922767 "Beilstein Registry Number" is_a: CHEBI:17501 ! 3,3'-dimethoxystilbene-4,4'-diol relationship: has_functional_parent CHEBI:36013 ! cis-stilbene-4,4'-diol [Term] id: CHEBI:36392 name: thiomorpholine def: "A member of the thiomorpholines that has formula C4H9NS." [] synonym: "1,4-Thiazan" RELATED [NIST Chemistry WebBook:] synonym: "1,4-thiazane" RELATED [NIST Chemistry WebBook:] synonym: "1-thia-4-azacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "C4H9NS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRNULMACUQOKMR-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "parathiazan" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-1,4-thiazine" RELATED [NIST Chemistry WebBook:] synonym: "thiamorpholine" RELATED [ChemIDplus:] synonym: "thiazolidinane" RELATED [ChemIDplus:] synonym: "thiomorpholine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:102550 "Beilstein Registry Number" xref: ChemIDplus:123-90-0 "CAS Registry Number" xref: Gmelin:362726 "Gmelin Registry Number" xref: NIST Chemistry WebBook:123-90-0 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:36393 ! thiomorpholines [Term] id: CHEBI:36393 name: thiomorpholines is_a: CHEBI:46954 ! thiazinane [Term] id: CHEBI:36394 name: (R)-thiomorpholine-3-carboxylic acid def: "A thiomorpholine-3-carboxylic acid that has formula C5H9NO2S." [] synonym: "(3R)-thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-XWEZEGGSDP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H]1CSCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:6695291 "Beilstein Registry Number" is_a: CHEBI:17195 ! thiomorpholine-3-carboxylic acid [Term] id: CHEBI:36395 name: (S)-thiomorpholine-3-carboxylic acid def: "A thiomorpholine-3-carboxylic acid that has formula C5H9NO2S." [] synonym: "(3S)-thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOKIQGQOKXGHDV-HWFVJUDGDI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H]1CSCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:6998383 "Beilstein Registry Number" is_a: CHEBI:17195 ! thiomorpholine-3-carboxylic acid [Term] id: CHEBI:36396 name: thiomorpholine-2-carboxylic acid def: "A thiomorpholinemonocarboxylic acid that has formula C5H9NO2S." [] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-6-1-2-9-4/h4,6H,1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATOPRCUIYMBWLH-QDQILVOLCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CNCCS1" RELATED SMILES [ChEBI:] synonym: "thiomorpholine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:971502 "Beilstein Registry Number" is_a: CHEBI:36223 ! thiomorpholinemonocarboxylic acid [Term] id: CHEBI:36397 name: thiomorpholine-3,5-dicarboxylic acid def: "A thiomorpholine that has formula C6H9NO4S." [] synonym: "1,4-thiomorpholine-3,5-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHRLWUPLSHYLOK-PSPNOWEWCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CSCC(N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:91828-95-4 "CAS Registry Number" is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:36393 ! thiomorpholines [Term] id: CHEBI:36398 name: (3R,5S)-thiomorpholine-3,5-dicarboxylic acid def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." [] synonym: "(3R,5S)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHRLWUPLSHYLOK-CFMALSDHDT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H]1CSC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:84627 "Beilstein Registry Number" is_a: CHEBI:36397 ! thiomorpholine-3,5-dicarboxylic acid [Term] id: CHEBI:36399 name: (3S,5S)-thiomorpholine-3,5-dicarboxylic acid def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." [] synonym: "(3S,5S)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHRLWUPLSHYLOK-QKWCYWLYDU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H]1CSC[C@@H](N1)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36397 ! thiomorpholine-3,5-dicarboxylic acid relationship: is_enantiomer_of CHEBI:36400 ! (3R,5R)-thiomorpholine-3,5-dicarboxylic acid [Term] id: CHEBI:3640 name: chlorothiazide alt_id: CHEBI:162615 def: "4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension." [] synonym: "6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide" RELATED [ChEMBL:] synonym: "6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChemIDplus:] synonym: "C7H6ClN3O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorothiazide" RELATED INN [ChemIDplus:] synonym: "Chlorothiazide" EXACT [KEGG COMPOUND:] synonym: "chlorothiazidum" RELATED INN [ChemIDplus:] synonym: "chlorotiazida" RELATED INN [ChemIDplus:] synonym: "InChI=1/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)/f/h10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBMKAUGHUNFTOL-ACESRIFFCD" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:1084805 "Beilstein Registry Number" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:2160536 "PubMed citation" xref: ChEMBL:3712385 "PubMed citation" xref: ChemIDplus:58-94-6 "CAS Registry Number" xref: DrugBank:DB00880 "DrugBank" xref: KEGG COMPOUND:58-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C07461 "KEGG COMPOUND" xref: KEGG DRUG:D00519 "KEGG DRUG" xref: NIST Chemistry WebBook:58-94-6 "CAS Registry Number" xref: Patent:US2809194 "Patent" is_a: CHEBI:50265 ! benzothiadiazine relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:36400 name: (3R,5R)-thiomorpholine-3,5-dicarboxylic acid def: "A thiomorpholine-3,5-dicarboxylic acid that has formula C6H9NO4S." [] synonym: "(3R,5R)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHRLWUPLSHYLOK-ZNEITVLBDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H]1CSC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4294091 "Beilstein Registry Number" is_a: CHEBI:36397 ! thiomorpholine-3,5-dicarboxylic acid relationship: is_enantiomer_of CHEBI:36399 ! (3S,5S)-thiomorpholine-3,5-dicarboxylic acid [Term] id: CHEBI:36401 name: cycloalkadiene def: "An unsaturated monocyclic hydrocarbon having two endocyclic double bonds." [] synonym: "cycloalkadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkadienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36403 ! monocyclic olefin [Term] id: CHEBI:36402 name: cycloalkatriene def: "An unsaturated monocyclic hydrocarbon having three endocyclic double bonds." [] synonym: "cycloalkatriene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkatrienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36403 ! monocyclic olefin [Term] id: CHEBI:36403 name: monocyclic olefin def: "A monocyclic hydrocarbon having any number of double bonds." [] synonym: "monocyclic olefins" RELATED [ChEBI:] is_a: CHEBI:33642 ! cyclic olefin [Term] id: CHEBI:36404 name: cyclohexene alt_id: CHEBI:116862 def: "A cycloalkene that has formula C6H10." [] synonym: "1,2,3,4-tetrahydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5,6-tetrahydrobenzene" RELATED [ChemIDplus:] synonym: "benzene tetrahydride" RELATED [NIST Chemistry WebBook:] synonym: "benzenetetrahydride" RELATED [ChemIDplus:] synonym: "C1CCC=CC1" RELATED SMILES [ChEBI:] synonym: "C6H10" RELATED FORMULA [ChEBI:] synonym: "cyclohex-1-ene" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGCIXCUEYOPUTN-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "tetrahydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "Zyklohexen" RELATED [ChEBI:] xref: Beilstein:906737 "Beilstein Registry Number" xref: ChemIDplus:110-83-8 "CAS Registry Number" xref: Gmelin:1659 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-83-8 "CAS Registry Number" is_a: CHEBI:33643 ! cycloalkene [Term] id: CHEBI:36405 name: 2-aminohexanoic acid def: "An alpha-amino acid that has formula C6H13NO2." [] synonym: "2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-FZOZFQFYCY" RELATED InChIKey [ChEBI:] synonym: "norleucine" RELATED [ChemIDplus:] xref: Beilstein:1721748 "Beilstein Registry Number" xref: ChemIDplus:616-06-8 "CAS Registry Number" xref: Gmelin:464584 "Gmelin Registry Number" xref: NIST Chemistry WebBook:616-06-8 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:36407 name: 5-hydroxy-N-formyl-L-kynurenine alt_id: CHEBI:20578 def: "A 5-hydroxy-N-formylkynurenine that has formula C11H12N2O5." [] synonym: "(2S)-2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H12N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1/f/h13,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=LSTOUSIIVKMJBU-KIUSTGPHDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:2065 ! 5-hydroxy-N-formylkynurenine relationship: has_functional_parent CHEBI:30249 ! N-formyl-L-kynurenine relationship: has_functional_parent CHEBI:36408 ! 5-hydroxy-L-kynurenine [Term] id: CHEBI:36408 name: 5-hydroxy-L-kynurenine alt_id: CHEBI:20575 def: "A 5-hydroxykynurenine that has formula C10H12N2O4." [] synonym: "(2S)-2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-amino-5-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTDQYOVYQQZAJL-JZZKEWQUDB" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:2076 ! 5-hydroxykynurenine [Term] id: CHEBI:36409 name: tris(1,10-phenanthroline)ruthenium(2+) def: "A ruthenium coordination entity that has formula C36H24N6Ru." [] synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris-(1,10-phenanthroline)ruthenium" RELATED [ChemIDplus:] xref: ChemIDplus:22873-66-1 "CAS Registry Number" is_a: CHEBI:35733 ! ruthenium coordination entity [Term] id: CHEBI:3641 name: chlorotrianisene def: "A chloroalkene that has formula C23H21ClO3." [] synonym: "1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H21ClO3" RELATED FORMULA [KEGG DRUG:] synonym: "Chloortrianisestrol" RELATED [DrugBank:] synonym: "Chlorestrolo" RELATED [DrugBank:] synonym: "chlorotrianisene" RELATED INN [ChEBI:] synonym: "chlorotrianisenum" RELATED INN [ChEBI:] synonym: "Chlorotrianisine" RELATED [DrugBank:] synonym: "Chlorotrianizen" RELATED [DrugBank:] synonym: "Chlortrianisen" RELATED [DrugBank:] synonym: "Chlortrianisestrol" RELATED [DrugBank:] synonym: "Chlortrianisoestrolum" RELATED [DrugBank:] synonym: "Chlortrianizen" RELATED [DrugBank:] synonym: "clorotrianiseno" RELATED INN [ChEBI:] synonym: "COc1ccc(cc1)\\C(Cl)=C(/c2ccc(OC)cc2)c3ccc(OC)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BFPSDSIWYFKGBC-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:1891845 "Beilstein Registry Number" xref: ChemIDplus:569-57-3 "CAS Registry Number" xref: DrugBank:DB00269 "DrugBank" xref: KEGG DRUG:D00269 "KEGG DRUG" xref: Patent:GB561508 "Patent" xref: Patent:US2430891 "Patent" is_a: CHEBI:36387 ! chloroalkene relationship: has_parent_hydride CHEBI:26775 ! stilbene relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50739 ! estrogen receptor modulator [Term] id: CHEBI:36410 name: Delta-tris(1,10-phenanthroline)ruthenium(2+) def: "A tris(1,10-phenanthroline)ruthenium(2+) that has formula C36H24N6Ru." [] synonym: "(-)-tris(1,10-phenanthroline)ruthenium(II)" RELATED [ChemIDplus:] synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "Delta-[Ru(phen)3](2+)" RELATED [IUPAC:] synonym: "Delta-tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24162-09-2 "CAS Registry Number" xref: Gmelin:264459 "Gmelin Registry Number" is_a: CHEBI:36409 ! tris(1,10-phenanthroline)ruthenium(2+) relationship: is_enantiomer_of CHEBI:36411 ! Lambda-tris(1,10-phenanthroline)ruthenium(2+) [Term] id: CHEBI:36411 name: Lambda-tris(1,10-phenanthroline)ruthenium(2+) def: "A tris(1,10-phenanthroline)ruthenium(2+) that has formula C36H24N6Ru." [] synonym: "(+)-tris(1,10-phenanthroline)ruthenium(II)" RELATED [ChemIDplus:] synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASAYKRGNWRXMKP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Lambda-[Ru(phen)3](2+)" RELATED [IUPAC:] synonym: "Lambda-tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:19368-51-5 "CAS Registry Number" xref: Gmelin:106395 "Gmelin Registry Number" is_a: CHEBI:36409 ! tris(1,10-phenanthroline)ruthenium(2+) relationship: is_enantiomer_of CHEBI:36410 ! Delta-tris(1,10-phenanthroline)ruthenium(2+) [Term] id: CHEBI:36412 name: 19-norandrosterone def: "A 17-oxo steroid that has formula C18H28O2." [] synonym: "19-Noreoiandrosterone" RELATED [ChemIDplus:] synonym: "19-Noretiocholanolone" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5alpha-estran-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C18H28O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOUIARGWRPHDBX-CQZDKXCPBD" RELATED InChIKey [ChEBI:] xref: Beilstein:3207262 "Beilstein Registry Number" xref: ChemIDplus:65556-19-6 "CAS Registry Number" is_a: CHEBI:19168 ! 17-oxo steroid relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:36413 name: anabolic agent def: "A compound which stimulates anabolism and inhibits catabolism. Anabolic agents stimulate the development of muscle mass, strength, and power." [] is_a: CHEBI:24621 ! hormone [Term] id: CHEBI:36414 name: hexaammineruthenium(3+) def: "A ruthenium coordination entity that has formula H18N6Ru." [] synonym: "[H][N]([H])([H])[Ru+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Ru(NH3)6](3+)" RELATED [IUPAC:] synonym: "H18N6Ru" RELATED FORMULA [ChEBI:] synonym: "hexaammineruthenium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaammineruthenium(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6H3N.Ru/h6*1H3;/q;;;;;;+3" RELATED InChI [ChEBI:] synonym: "InChIKey=HOOVQFBYNWLMGV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "RUTHENIUM (III) HEXAAMINE ION" RELATED [PDBeChem:] xref: Gmelin:2731 "Gmelin Registry Number" xref: PDBeChem:NRU "PDBeChem" is_a: CHEBI:35733 ! ruthenium coordination entity [Term] id: CHEBI:36415 name: hexaammineruthenium(2+) def: "A ruthenium coordination entity that has formula H18N6Ru." [] synonym: "(OC-6-11)-hexaammineruthenium(2+)" RELATED [ChemIDplus:] synonym: "[H][N]([H])([H])[Ru++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Ru(NH3)6](2+)" RELATED [MolBase:] synonym: "H18N6Ru" RELATED FORMULA [ChEBI:] synonym: "hexaammineruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaammineruthenium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexammineruthenium" RELATED [ChemIDplus:] synonym: "hexammineruthenium(II)" RELATED [ChemIDplus:] synonym: "InChI=1/6H3N.Ru/h6*1H3;/q;;;;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYOQYOGPOTVSHE-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:19052-44-9 "CAS Registry Number" xref: Gmelin:2730 "Gmelin Registry Number" xref: MolBase:375 "MolBase" is_a: CHEBI:35733 ! ruthenium coordination entity [Term] id: CHEBI:36416 name: mancude organic heterotricyclic parent synonym: "mancude organic heterotricyclic parents" RELATED [ChEBI:] synonym: "mancude-ring organic heterotricyclic parents" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:35571 ! mancude organic heterocyclic parent [Term] id: CHEBI:36417 name: phenanthroline synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "phenanthroline" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:12678-01-2 "CAS Registry Number" is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:48835 ! phenanthrolines [Term] id: CHEBI:36418 name: 1,7-phenanthroline def: "A phenanthroline that has formula C12H8N2." [] synonym: "1,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2c(c1)ccc1ncccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZKOMUDCMCEDTM-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:4759 "Beilstein Registry Number" xref: ChemIDplus:230-46-6 "CAS Registry Number" xref: Gmelin:306761 "Gmelin Registry Number" xref: NIST Chemistry WebBook:230-46-6 "CAS Registry Number" is_a: CHEBI:36417 ! phenanthroline [Term] id: CHEBI:36419 name: 4,7-phenanthroline alt_id: CHEBI:227754 def: "A phenanthroline that has formula C12H8N2." [] synonym: "4,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ccc3ncccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DATYUTWESAKQQM-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:126303 "Beilstein Registry Number" xref: ChemIDplus:230-07-9 "CAS Registry Number" xref: Gmelin:218514 "Gmelin Registry Number" xref: NIST Chemistry WebBook:230-07-9 "CAS Registry Number" is_a: CHEBI:36417 ! phenanthroline [Term] id: CHEBI:3642 name: chlorphenesin alt_id: CHEBI:480431 synonym: "InChI=1/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOAEAUPQDYUQM-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "OCC(O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:13643 ! glycol is_a: CHEBI:26284 ! propane-1,2-diols is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:36420 name: acridine alt_id: CHEBI:159842 def: "A member of the acridines that has formula C13H9N." [] synonym: "10-azaanthracene" RELATED [ChemIDplus:] synonym: "2,3,5,6-dibenzopyridine" RELATED [ChemIDplus:] synonym: "2,3-benzoquinoline" RELATED [ChemIDplus:] synonym: "9-azaanthracene" RELATED [ChemIDplus:] synonym: "acridine" EXACT IUPAC_NAME [IUPAC:] synonym: "acrydine" RELATED [NIST Chemistry WebBook:] synonym: "Akridin" RELATED [NIST Chemistry WebBook:] synonym: "benzo[b]quinoline" RELATED [NIST Chemistry WebBook:] synonym: "C13H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "dibenzo[b,e]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZBUGLKDJFMEHC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:120200 "Beilstein Registry Number" xref: ChemIDplus:260-94-6 "CAS Registry Number" xref: Gmelin:143403 "Gmelin Registry Number" xref: NIST Chemistry WebBook:260-94-6 "CAS Registry Number" is_a: CHEBI:22213 ! acridines is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:36421 name: phenanthridine alt_id: CHEBI:616135 def: "A member of the phenanthridines that has formula C13H9N." [] synonym: "3,4-benzoisoquinoline" RELATED [ChemIDplus:] synonym: "3,4-benzoquinoline" RELATED [NIST Chemistry WebBook:] synonym: "6-phenanthridine" RELATED [ChemIDplus:] synonym: "9-azaphenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[c]quinoline" RELATED [NIST Chemistry WebBook:] synonym: "C13H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cnc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDOWQLZANAYVLL-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "phenanthridine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:229-87-8 "CAS Registry Number" xref: NIST Chemistry WebBook:229-87-8 "CAS Registry Number" is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:51245 ! phenanthridines [Term] id: CHEBI:36422 name: 3H-carbazole def: "A carbazole that has formula C12H9N." [] synonym: "3H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Nc3ccccc3C2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3-8H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YWYHKRGWAKXZRM-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:3391 ! carbazole relationship: is_tautomer_of CHEBI:27543 ! 9H-carbazole relationship: is_tautomer_of CHEBI:36423 ! 1H-carbazole relationship: is_tautomer_of CHEBI:36424 ! 4aH-carbazole relationship: is_tautomer_of CHEBI:36425 ! 8aH-carbazole [Term] id: CHEBI:36423 name: 1H-carbazole def: "A carbazole that has formula C12H9N." [] synonym: "1H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2C1=Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLWECJWSGWVHB-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:9478749 "Beilstein Registry Number" is_a: CHEBI:3391 ! carbazole relationship: is_tautomer_of CHEBI:27543 ! 9H-carbazole relationship: is_tautomer_of CHEBI:36422 ! 3H-carbazole relationship: is_tautomer_of CHEBI:36424 ! 4aH-carbazole relationship: is_tautomer_of CHEBI:36425 ! 8aH-carbazole [Term] id: CHEBI:36424 name: 4aH-carbazole def: "A carbazole that has formula C12H9N." [] synonym: "4aH-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1=CC2C(C=C1)=Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYBHWCLUGRHMCK-UHFFFAOYAM" RELATED InChIKey [ChEBI:] is_a: CHEBI:3391 ! carbazole relationship: is_tautomer_of CHEBI:27543 ! 9H-carbazole relationship: is_tautomer_of CHEBI:36422 ! 3H-carbazole relationship: is_tautomer_of CHEBI:36423 ! 1H-carbazole relationship: is_tautomer_of CHEBI:36425 ! 8aH-carbazole [Term] id: CHEBI:36425 name: 8aH-carbazole def: "A carbazole that has formula C12H9N." [] synonym: "8aH-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1=CC2N=c3ccccc3=C2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RPQOUNREXIWOPP-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:9477591 "Beilstein Registry Number" is_a: CHEBI:3391 ! carbazole relationship: is_tautomer_of CHEBI:27543 ! 9H-carbazole relationship: is_tautomer_of CHEBI:36422 ! 3H-carbazole relationship: is_tautomer_of CHEBI:36423 ! 1H-carbazole relationship: is_tautomer_of CHEBI:36424 ! 4aH-carbazole [Term] id: CHEBI:36426 name: 1H-perimidine def: "A perimidine that has formula C11H8N2." [] synonym: "1H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2cccc3[nH]cnc(c1)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAQTWLBJPNLKHT-XWKXFZRBCM" RELATED InChIKey [ChEBI:] synonym: "perimidine" RELATED [ChemIDplus:] xref: Beilstein:129318 "Beilstein Registry Number" xref: ChemIDplus:204-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:204-02-4 "CAS Registry Number" is_a: CHEBI:36430 ! perimidine relationship: is_tautomer_of CHEBI:36427 ! 6H-perimidine relationship: is_tautomer_of CHEBI:36428 ! 4H-perimidine relationship: is_tautomer_of CHEBI:36429 ! 9bH-perimidine [Term] id: CHEBI:36427 name: 6H-perimidine def: "A perimidine that has formula C11H8N2." [] synonym: "6H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2ncnc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-3,5-7H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NDDROGCLHGDYSN-UHFFFAOYAF" RELATED InChIKey [ChEBI:] is_a: CHEBI:36430 ! perimidine relationship: is_tautomer_of CHEBI:36426 ! 1H-perimidine relationship: is_tautomer_of CHEBI:36428 ! 4H-perimidine relationship: is_tautomer_of CHEBI:36429 ! 9bH-perimidine [Term] id: CHEBI:36428 name: 4H-perimidine def: "A perimidine that has formula C11H8N2." [] synonym: "4H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3ncnc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFZYWUYAXPKDBC-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:36430 ! perimidine relationship: is_tautomer_of CHEBI:36426 ! 1H-perimidine relationship: is_tautomer_of CHEBI:36427 ! 6H-perimidine relationship: is_tautomer_of CHEBI:36429 ! 9bH-perimidine [Term] id: CHEBI:36429 name: 9bH-perimidine def: "A perimidine that has formula C11H8N2." [] synonym: "9bH-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1=CC2=CC=CC3=NC=NC(=C1)C23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQHUBOXHFILTPO-UHFFFAOYAE" RELATED InChIKey [ChEBI:] is_a: CHEBI:36430 ! perimidine relationship: is_tautomer_of CHEBI:36426 ! 1H-perimidine relationship: is_tautomer_of CHEBI:36427 ! 6H-perimidine relationship: is_tautomer_of CHEBI:36428 ! 4H-perimidine [Term] id: CHEBI:3643 name: chlorphenesin carbamate def: "The carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm." [] synonym: "1,2-propanediol-3-(p-chlorophenoxy)-1-carbamate" RELATED [ChEBI:] synonym: "3-(4-chlorophenoxy)-1,2-propanediol-1-carbamate" RELATED [ChemIDplus:] synonym: "3-(4-chlorophenoxy)-2-hydroxypropyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-chlorophenoxy)-1,2-propanediol 1-carbamate" RELATED [ChemIDplus:] synonym: "3-(p-chlorophenoxy)-2-hydroxypropyl carbamate" RELATED [ChemIDplus:] synonym: "C10H12ClNO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbamic acid 3-(p-chlorophenoxy)-2-hydroxypropyl ester" RELATED [ChEBI:] synonym: "Chlorphenesin carbamate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SKPLBLUECSEIFO-GAJRPKRDCR" RELATED InChIKey [ChEBI:] synonym: "NC(=O)OCC(O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:1978575 "Beilstein Registry Number" xref: ChemIDplus:886-74-8 "CAS Registry Number" xref: KEGG COMPOUND:886-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C07930 "KEGG COMPOUND" xref: KEGG DRUG:D00770 "KEGG DRUG" xref: Patent:US3161567 "Patent" xref: Patent:US3214336 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:28616 ! carbamic acid relationship: has_functional_parent CHEBI:3642 ! chlorphenesin relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:36430 name: perimidine synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "perimidine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:39204 ! perimidines [Term] id: CHEBI:36431 name: angelic acid alt_id: CHEBI:181829 def: "A 2-methylbut-2-enoic acid that has formula C5H8O2." [] synonym: "(2Z)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-methylisocrotonic acid" RELATED [ChemIDplus:] synonym: "[H]\\C(C)=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Angelic acid" EXACT [ChemIDplus:] synonym: "Angelicasaeure" RELATED [ChEBI:] synonym: "Angelikasaeure" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "cis-2-methyl-2-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIERETOOQGIECD-HMAZPXREDG" RELATED InChIKey [ChEBI:] xref: Beilstein:1720302 "Beilstein Registry Number" xref: ChemIDplus:565-63-9 "CAS Registry Number" xref: Gmelin:1420216 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01020029 "LIPID MAPS instance" xref: NIST Chemistry WebBook:565-63-9 "CAS Registry Number" is_a: CHEBI:36432 ! 2-methylbut-2-enoic acid relationship: has_functional_parent CHEBI:36253 ! isocrotonic acid [Term] id: CHEBI:36432 name: 2-methylbut-2-enoic acid def: "A branched-chain fatty acid that has formula C5H8O2." [] synonym: "2-methyl-2-butenoic acid" RELATED [ChemIDplus:] synonym: "2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C)=C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "alpha-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIERETOOQGIECD-BRMMOCHJCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:8541120 "Beilstein Registry Number" xref: ChemIDplus:13201-46-2 "CAS Registry Number" xref: Gmelin:217675 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13201-46-2 "CAS Registry Number" is_a: CHEBI:35819 ! branched-chain fatty acid relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid [Term] id: CHEBI:36433 name: alpha-angelica lactone alt_id: CHEBI:589848 def: "An angelica lactone that has formula C5H6O2." [] synonym: "4-hydroxy-3-pentenoic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxypent-3-enoic acid lactone" RELATED [ChemIDplus:] synonym: "5-methyl-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methylfuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-angelica lactone" EXACT [NIST Chemistry WebBook:] synonym: "alpha-Angelicalacton" RELATED [ChEBI:] synonym: "alpha-angelicalactone" RELATED [ChemIDplus:] synonym: "beta,gamma-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "Delta(2)-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-methyl-beta,gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QOTQFLOTGBBMEX-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:108394 "Beilstein Registry Number" xref: ChemIDplus:591-12-8 "CAS Registry Number" xref: Gmelin:719829 "Gmelin Registry Number" xref: NIST Chemistry WebBook:591-12-8 "CAS Registry Number" is_a: CHEBI:36437 ! angelica lactone is_a: CHEBI:50523 ! butenolide relationship: has_functional_parent CHEBI:38120 ! but-3-en-4-olide relationship: is_tautomer_of CHEBI:36436 ! beta-angelica lactone [Term] id: CHEBI:36434 name: octadecatrienoate synonym: "octadecatrienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:57560 ! long-chain fatty acid anion [Term] id: CHEBI:36435 name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate alt_id: CHEBI:10942 alt_id: CHEBI:18621 synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate" RELATED [KEGG COMPOUND:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1/fC18H29O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAYSZOBJMGOTG-LWAYFVJFDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04785 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38392 ! (9Z,11E,14Z)-octadeca-9,11,14-trienoate relationship: is_conjugate_base_of CHEBI:15656 ! (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid [Term] id: CHEBI:36436 name: beta-angelica lactone alt_id: CHEBI:172059 def: "An angelica lactone that has formula C5H6O2." [] synonym: "2-penten-4-olide" RELATED [ChemIDplus:] synonym: "4-hydroxy-2-pentenoic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "4-hydroxypent-2-enoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "beta-angelica lactone" EXACT [NIST Chemistry WebBook:] synonym: "beta-Angelicalacton" RELATED [ChEBI:] synonym: "beta-angelicalactone" RELATED [ChEBI:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "Delta(1)-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-methyl-alpha,beta-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLUXFNVVSVEET-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:108058 "Beilstein Registry Number" xref: ChemIDplus:591-11-7 "CAS Registry Number" xref: Gmelin:1217804 "Gmelin Registry Number" xref: NIST Chemistry WebBook:591-11-7 "CAS Registry Number" is_a: CHEBI:36437 ! angelica lactone is_a: CHEBI:50523 ! butenolide relationship: has_functional_parent CHEBI:38118 ! but-2-en-4-olide relationship: is_tautomer_of CHEBI:36433 ! alpha-angelica lactone [Term] id: CHEBI:36437 name: angelica lactone synonym: "5-methylfuran-2-one" RELATED [ChemIDplus:] synonym: "angelica lactone" EXACT [ChemIDplus:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1333-38-6 "CAS Registry Number" is_a: CHEBI:37581 ! gamma-lactone [Term] id: CHEBI:36438 name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate alt_id: CHEBI:10939 alt_id: CHEBI:18615 synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(\\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14u/t16-/m0/s1/fC18H27O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBZORUZOSCZRN-FYLXHIDJDG" RELATED InChIKey [ChEBI:] xref: ChEBI:C04672 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38390 ! octadeca-9,11,15-trienoate relationship: is_conjugate_base_of CHEBI:15653 ! (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid [Term] id: CHEBI:36439 name: alpha'-angelica lactone alt_id: CHEBI:250998 def: "A gamma-lactone that has formula C5H6O2." [] synonym: "5-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C=C1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "dihydro-5-methylenefuran-2(3H)-one" RELATED [ChemIDplus:] synonym: "gamma-methylene-gamma-butyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIFBVNDLLGPEKT-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:1560870 "Beilstein Registry Number" xref: ChemIDplus:10008-73-8 "CAS Registry Number" xref: NIST Chemistry WebBook:10008-73-8 "CAS Registry Number" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:37581 ! gamma-lactone [Term] id: CHEBI:36440 name: xanthene synonym: "C13H10O" RELATED FORMULA [ChEBI:] synonym: "xanthene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38835 ! xanthenes [Term] id: CHEBI:36441 name: 3H-xanthene def: "A xanthene that has formula C13H10O." [] synonym: "3H-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Cc3ccccc3OC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WANKCLVBRDARAX-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:36440 ! xanthene relationship: is_tautomer_of CHEBI:10057 ! 9H-xanthene relationship: is_tautomer_of CHEBI:36442 ! 4aH-xanthene [Term] id: CHEBI:36442 name: 4aH-xanthene def: "A xanthene that has formula C13H10O." [] synonym: "4aH-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKZBOPNPZRJVNI-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "O1C2C=CC=CC2=Cc2ccccc12" RELATED SMILES [ChEBI:] is_a: CHEBI:36440 ! xanthene relationship: is_tautomer_of CHEBI:10057 ! 9H-xanthene relationship: is_tautomer_of CHEBI:36441 ! 3H-xanthene [Term] id: CHEBI:36443 name: (R)-5-methylfuran-2(5H)-one def: "A beta-angelica lactone that has formula C5H6O2." [] synonym: "(5R)-5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLUXFNVVSVEET-SCSAIBSYBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4291217 "Beilstein Registry Number" xref: Beilstein:4657447 "Beilstein Registry Number" is_a: CHEBI:36436 ! beta-angelica lactone relationship: is_enantiomer_of CHEBI:36444 ! (S)-5-methylfuran-2(5H)-one [Term] id: CHEBI:36444 name: (S)-5-methylfuran-2(5H)-one def: "A beta-angelica lactone that has formula C5H6O2." [] synonym: "(5S)-5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLUXFNVVSVEET-BYPYZUCNBB" RELATED InChIKey [ChEBI:] xref: Beilstein:4291218 "Beilstein Registry Number" xref: Beilstein:4291219 "Beilstein Registry Number" is_a: CHEBI:36436 ! beta-angelica lactone relationship: is_enantiomer_of CHEBI:36443 ! (R)-5-methylfuran-2(5H)-one [Term] id: CHEBI:36445 name: alkylglucosinolate synonym: "alkylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 ! glucosinolate [Term] id: CHEBI:364453 name: carprofen def: "Propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs." [] synonym: "(+-)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChemIDplus:] synonym: "(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEMBL:] synonym: "2-(6-Chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEMBL:] synonym: "2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-alpha-methyl-9H-carbazole-2-acetic acid" RELATED [ChEBI:] synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:] synonym: "carprofen" RELATED INN [ChemIDplus:] synonym: "carprofene" RELATED INN [ChemIDplus:] synonym: "carprofeno" RELATED INN [ChemIDplus:] synonym: "carprofenum" RELATED INN [ChemIDplus:] synonym: "CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=PUXBGTOOZJQSKH-GPQMBLKYCR" RELATED InChIKey [ChEBI:] xref: Beilstein:487098 "Beilstein Registry Number" xref: ChEMBL:11262075 "PubMed citation" xref: ChEMBL:15974585 "PubMed citation" xref: ChEMBL:17181139 "PubMed citation" xref: ChemIDplus:53716-49-7 "CAS Registry Number" xref: DrugBank:DB00821 "DrugBank" xref: KEGG DRUG:D03410 "KEGG DRUG" xref: Patent:DE2337340 "Patent" xref: Patent:US3896145 "Patent" is_a: CHEBI:48513 ! carbazoles relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:36446 name: propylglucosinolate synonym: "1-S-[N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1/fC10H18NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFJBUHOMGSOMHL-NKEFDCOZDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 ! alkylglucosinolate [Term] id: CHEBI:36447 name: isobutylglucosinolate def: "An alkylglucosinolate that has formula C11H20NO9S2." [] synonym: "1-S-[3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "C11H20NO9S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H20NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKLKAEFXBVWMJP-KGPGBYJGDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 ! alkylglucosinolate [Term] id: CHEBI:36448 name: butylglucosinolate def: "An alkylglucosinolate that has formula C11H20NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H20NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYVVJZLOTVDBCP-KGPGBYJGDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 ! alkylglucosinolate [Term] id: CHEBI:36449 name: 2-methylbutylglucosinolate def: "An alkylglucosinolate that has formula C12H22NO9S2." [] synonym: "1-S-[3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1/fC12H22NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPOQDEMWLUGCEW-CTIQWVNYDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 ! alkylglucosinolate [Term] id: CHEBI:36450 name: pentylglucosinolate def: "An alkylglucosinolate that has formula C12H22NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H22NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWFSIYKVSPYQJX-RKAQUSRHDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:36445 ! alkylglucosinolate [Term] id: CHEBI:36451 name: alkenylglucosinolate synonym: "alkenylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 ! glucosinolate [Term] id: CHEBI:36452 name: aralkylglucosinolate synonym: "aralkylglucosinolates" RELATED [ChEBI:] is_a: CHEBI:24279 ! glucosinolate [Term] id: CHEBI:36453 name: isocitrate(2-) def: "A tricarboxylic acid dianion that has formula C6H6O7." [] synonym: "[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "hydrogen isocitrate" RELATED [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2/fC6H5O7.H/q-3;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-HKHBXPBKCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36300 ! tricarboxylic acid dianion relationship: is_conjugate_acid_of CHEBI:16087 ! isocitrate(3-) relationship: is_conjugate_base_of CHEBI:36454 ! isocitrate(1-) [Term] id: CHEBI:36454 name: isocitrate(1-) def: "A tricarboxylic acid monoanion that has formula C6H7O7." [] synonym: "[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "dihydrogen isocitrate" RELATED [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1/fC6H5O7.2H/q-3;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-CMDWYQBSCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:36299 ! tricarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:36453 ! isocitrate(2-) relationship: is_conjugate_base_of CHEBI:30887 ! isocitric acid [Term] id: CHEBI:36455 name: homoisocitrate(2-) def: "A tricarboxylic acid dianion that has formula C7H8O7." [] synonym: "[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H8O7" RELATED FORMULA [ChEBI:] synonym: "hydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen homoisocitrate" RELATED [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-2/fC7H7O7.H/q-3;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-YCDKBRBXCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:36300 ! tricarboxylic acid dianion relationship: is_conjugate_acid_of CHEBI:30904 ! homoisocitrate(3-) relationship: is_conjugate_base_of CHEBI:36456 ! homoisocitrate(1-) [Term] id: CHEBI:36456 name: homoisocitrate(1-) def: "A tricarboxylic acid monoanion that has formula C7H9O7." [] synonym: "[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H9O7" RELATED FORMULA [ChEBI:] synonym: "dihydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen homoisocitrate" RELATED [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-1/fC7H7O7.2H/q-3;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJZZCGRGVFWHK-UKMRNHDZCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:36299 ! tricarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:36455 ! homoisocitrate(2-) relationship: is_conjugate_base_of CHEBI:29094 ! homoisocitric acid [Term] id: CHEBI:36457 name: homocitrate(3-) alt_id: CHEBI:11593 alt_id: CHEBI:24608 synonym: "2-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-carboxyadipate" RELATED [ChEBI:] synonym: "Homocitrate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/fC7H7O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-LEUJQQACCJ" RELATED InChIKey [ChEBI:] synonym: "OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C01251 "KEGG COMPOUND" is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:36458 ! homocitrate(2-) [Term] id: CHEBI:36458 name: homocitrate(2-) synonym: "C7H8O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:36300 ! tricarboxylic acid dianion relationship: is_conjugate_acid_of CHEBI:36457 ! homocitrate(3-) relationship: is_conjugate_base_of CHEBI:36459 ! homocitrate(1-) [Term] id: CHEBI:36459 name: homocitrate(1-) synonym: "C7H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:36299 ! tricarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:36458 ! homocitrate(2-) relationship: is_conjugate_base_of CHEBI:17852 ! homocitric acid [Term] id: CHEBI:36460 name: (E)-glutaconate(2-) alt_id: CHEBI:10957 alt_id: CHEBI:18630 def: "A glutaconate(2-) that has formula C5H4O4." [] synonym: "(2E)-pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "[O-]C(=O)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+/fC5H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-WMQYVPCEDP" RELATED InChIKey [ChEBI:] synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02214 "KEGG COMPOUND" is_a: CHEBI:36134 ! glutaconate(2-) relationship: is_conjugate_base_of CHEBI:36461 ! (E)-glutaconate(1-) [Term] id: CHEBI:36461 name: (E)-glutaconate(1-) synonym: "C5H5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:36462 ! glutaconate(1-) relationship: is_conjugate_acid_of CHEBI:36460 ! (E)-glutaconate(2-) relationship: is_conjugate_base_of CHEBI:15670 ! (E)-glutaconic acid [Term] id: CHEBI:36462 name: glutaconate(1-) synonym: "C5H5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:36134 ! glutaconate(2-) relationship: is_conjugate_base_of CHEBI:24309 ! glutaconic acid [Term] id: CHEBI:36464 name: (R)-mevalonate alt_id: CHEBI:11005 alt_id: CHEBI:18690 alt_id: CHEBI:43870 def: "A mevalonate that has formula C6H11O4." [] synonym: "(3R)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mevalonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1/fC6H11O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJTLQQUUPVSXIM-OKZSGMEMDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00418 "KEGG COMPOUND" is_a: CHEBI:25350 ! mevalonate relationship: is_conjugate_base_of CHEBI:17710 ! (R)-mevalonic acid relationship: is_enantiomer_of CHEBI:18790 ! (S)-mevalonate [Term] id: CHEBI:36465 name: cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate alt_id: CHEBI:12792 alt_id: CHEBI:23273 is_a: CHEBI:17708 ! 1,6-dihydroxycyclohexa-2,4-dienecarboxylate relationship: is_conjugate_base_of CHEBI:18340 ! cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid [Term] id: CHEBI:36466 name: 1-naphthoic acid alt_id: CHEBI:19073 alt_id: CHEBI:287598 alt_id: CHEBI:34096 def: "A naphthoic acid that has formula C11H8O2." [] synonym: "1-Carboxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1-naphthalenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "1-Naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-naphthoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Naphthoic acid" RELATED [KEGG COMPOUND:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=LNETULKMXZVUST-XWKXFZRBCZ" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1908896 "Beilstein Registry Number" xref: ChEBI:c0723 "UM-BBD compID" xref: ChemIDplus:86-55-5 "CAS Registry Number" xref: Gmelin:28651 "Gmelin Registry Number" xref: KEGG COMPOUND:86-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C14091 "KEGG COMPOUND" xref: NIST Chemistry WebBook:86-55-5 "CAS Registry Number" is_a: CHEBI:25483 ! naphthoic acid relationship: is_conjugate_acid_of CHEBI:36298 ! 1-naphthoate [Term] id: CHEBI:36467 name: ciguatoxin def: "A polycyclic ether that has formula C60H86O19." [] synonym: "(2R,2'R,3a'S,4S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,6',24',37'-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\\C=C\\[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C60H86O19" RELATED FORMULA [ChemIDplus:] synonym: "Ciguatoxin 1" RELATED [ChemIDplus:] synonym: "Ciguatoxin CTX 1" RELATED [ChemIDplus:] synonym: "CTX 1" RELATED [ChemIDplus:] synonym: "InChI=1/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYVRIXWNTVOIRD-LRHBOZQDBH" RELATED InChIKey [ChEBI:] synonym: "Pacific ciguatoxin 1" RELATED [ChemIDplus:] xref: Beilstein:3646734 "Beilstein Registry Number" xref: Beilstein:5374716 "Beilstein Registry Number" xref: ChemIDplus:11050-21-8 "CAS Registry Number" is_a: CHEBI:36468 ! polycyclic ether relationship: has_role CHEBI:27026 ! toxin [Term] id: CHEBI:36468 name: polycyclic ether synonym: "polycyclic ethers" RELATED [ChEBI:] is_a: CHEBI:37406 ! cyclic ether is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:3647 name: chlorpromazine alt_id: CHEBI:106216 alt_id: CHEBI:295077 alt_id: CHEBI:586704 def: "A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety." [] synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine" RELATED [IUPHAR:] synonym: "Aminazine" RELATED BRAND_NAME [ChemIDplus:] synonym: "C17H19ClN2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorderazin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chloropromazine" RELATED BRAND_NAME [IUPHAR:] synonym: "Chlorpromados" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chlorpromazine" EXACT [KEGG COMPOUND:] synonym: "chlorpromazine" RELATED INN [ChemIDplus:] synonym: "chlorpromazinum" RELATED INN [ChemIDplus:] synonym: "clorpromazina" RELATED INN [ChemIDplus:] synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "Contomin" RELATED BRAND_NAME [ChemIDplus:] synonym: "CPZ" RELATED [ChemIDplus:] synonym: "InChI=1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Largactil" RELATED BRAND_NAME [IUPHAR:] synonym: "N-(3-dimethylaminopropyl)-3-chlorophenothiazine" RELATED [ChemIDplus:] synonym: "Thorazine" RELATED BRAND_NAME [IUPHAR:] xref: Beilstein:289793 "Beilstein Registry Number" xref: ChemIDplus:50-53-3 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00477 "DrugBank" xref: KEGG COMPOUND:50-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C06906 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-53-3 "CAS Registry Number" xref: Patent:US2645640 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug [Term] id: CHEBI:36470 name: quinazoline alkaloid synonym: "quinazoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38530 ! quinazolines [Term] id: CHEBI:36471 name: atisane def: "A diterpene that has formula C20H34." [] synonym: "[H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4" RELATED SMILES [ChEBI:] synonym: "atisane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCOPQLQDVYQSTF-UQZPWQSVBL" RELATED InChIKey [ChEBI:] is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36472 name: beyerane def: "A diterpene that has formula C20H34." [] synonym: "[H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "beyerane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h15-16H,5-14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKKQNLYSGRKQV-LHDHZVESBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2043841 "Beilstein Registry Number" xref: Beilstein:4380838 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36473 name: gammacerane def: "A triterpene that has formula C30H52." [] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "gammacerane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDUDLLAGYKHBNK-QPYQYMOUBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2562711 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0106220002 "LIPID MAPS instance" is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36474 name: drimane def: "A sesquiterpene that has formula C15H28." [] synonym: "(4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "[H][C@@]12CC[C@H](C)[C@H](C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "drimane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVRSZZJUWRLRDE-PWNZVWSEBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2959385 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36475 name: 1-oleoylglycerone 3-phosphate alt_id: CHEBI:19076 alt_id: CHEBI:7745 def: "A 1-acylglycerone 3-phosphate that has formula C21H39O7P." [] synonym: "2-oxo-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H39O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/f/h24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZKFNNQAEBNCEN-AOQDWTPEDE" RELATED InChIKey [ChEBI:] synonym: "Oleoylglycerone phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:9963702 "Beilstein Registry Number" xref: KEGG COMPOUND:C03630 "KEGG COMPOUND" is_a: CHEBI:15835 ! 1-acylglycerone 3-phosphate relationship: has_functional_parent CHEBI:16016 ! glycerone [Term] id: CHEBI:36476 name: 1-stearoylglycerone 3-phosphate alt_id: CHEBI:19105 alt_id: CHEBI:9258 def: "A 1-acylglycerone 3-phosphate that has formula C21H41O7P." [] synonym: "2-oxo-3-(phosphonooxy)propyl octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H41O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)/f/h24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTPATKZCXDKGQS-XBXBPLPCCE" RELATED InChIKey [ChEBI:] synonym: "Stearoylglycerone phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03805 "KEGG COMPOUND" is_a: CHEBI:15835 ! 1-acylglycerone 3-phosphate relationship: has_functional_parent CHEBI:16016 ! glycerone [Term] id: CHEBI:36477 name: sulfoglycosphingolipid synonym: "sulfoglycosphingolipids" RELATED [ChEBI:] is_a: CHEBI:26829 ! sulfoglycolipid is_a: CHEBI:36526 ! acidic glycosphingolipid [Term] id: CHEBI:36478 name: sphing-8-enine is_a: CHEBI:26738 ! sphingenine [Term] id: CHEBI:36479 name: stercobilinogen def: "A bilane that has formula C33H48N4O6." [] synonym: "10,23-dihydrostercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H48N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(CC)C4C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKGRRZVYCXLHII-XUJUVXEQCJ" RELATED InChIKey [ChEBI:] synonym: "stercobilinogen IXalpha" RELATED [JCBN:] is_a: CHEBI:22866 ! bilanes [Term] id: CHEBI:3648 name: chlorpromazine N-oxide synonym: "[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19ClN2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "Chlorpromazine N-oxide" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFDFWIIFGRXCFR-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:1223987 "Beilstein Registry Number" xref: ChemIDplus:1672-76-0 "CAS Registry Number" xref: KEGG COMPOUND:1672-76-0 "CAS Registry Number" xref: KEGG COMPOUND:C10966 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3647 ! chlorpromazine [Term] id: CHEBI:36480 name: bisabolane def: "A sesquiterpene that has formula C15H30." [] synonym: "1-(1,5-dimethylhexyl)-4-methylcyclohexane" RELATED [IUPAC:] synonym: "bisabolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)C1CCC(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NOWQRWPUNHMSAF-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:2037504 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103060000 "LIPID MAPS instance" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36481 name: oleanane def: "A triterpene that has formula C30H52." [] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCNKUCWWHVTTBY-KQCVGMHHBI" RELATED InChIKey [ChEBI:] synonym: "oleanane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3140799 "Beilstein Registry Number" is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36482 name: hopane def: "A triterpene that has formula C30H52." [] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "A'-neogammacerane" RELATED [ChemIDplus:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "hopane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRLNBWWGLOPJIC-PYQRSULMBH" RELATED InChIKey [ChEBI:] xref: Beilstein:2217001 "Beilstein Registry Number" xref: ChemIDplus:471-62-5 "CAS Registry Number" is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36483 name: protostane def: "A triterpene that has formula C30H54." [] synonym: "[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OORMXZNMRWBSTK-XJIBWFFZBB" RELATED InChIKey [ChEBI:] synonym: "protostane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36484 name: hopan-22-ol alt_id: CHEBI:14411 alt_id: CHEBI:4649 def: "A hopanoid that has formula C30H52O." [] synonym: "22-Hopanol" RELATED [KEGG COMPOUND:] synonym: "22-hydroxyhopane" RELATED [ChemIDplus:] synonym: "29,29-dimethyl-21,30-dinorgammaceran-29-ol" RELATED [IUPAC:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "A'-neogammaceran-22-ol" RELATED [ChemIDplus:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diplopterol" RELATED [KEGG COMPOUND:] synonym: "Hopan-22-ol" EXACT [KEGG COMPOUND:] synonym: "hopan-22-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNJBOAVCVAVRGR-UDCAXGDQBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2566100 "Beilstein Registry Number" xref: ChemIDplus:1721-59-1 "CAS Registry Number" xref: KEGG COMPOUND:1721-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C06309 "KEGG COMPOUND" xref: LIPID MAPS:LMPR04000002 "LIPID MAPS instance" is_a: CHEBI:51963 ! hopanoid relationship: has_parent_hydride CHEBI:36482 ! hopane [Term] id: CHEBI:36485 name: lupane def: "A triterpene that has formula C30H52." [] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]" RELATED SMILES [ChEBI:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKMDIWKRKQFYPH-VIUFNMEABT" RELATED InChIKey [ChEBI:] synonym: "lupane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2562721 "Beilstein Registry Number" xref: ChemIDplus:464-99-3 "CAS Registry Number" is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36486 name: 13-(beta-D-glucosyloxy)docosanoic acid alt_id: CHEBI:17887 alt_id: CHEBI:752 synonym: "13-(beta-D-glucopyranosyloxy)docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H54O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVSYTBQOJXSHFZ-CMKVIXCVDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04103 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28941 ! behenic acid relationship: is_conjugate_acid_of CHEBI:36487 ! 13-(beta-D-glucosyloxy)docosanoate [Term] id: CHEBI:36487 name: 13-(beta-D-glucosyloxy)docosanoate alt_id: CHEBI:11319 alt_id: CHEBI:19149 synonym: "13-(beta-D-glucopyranosyloxy)docosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "13-beta-D-Glucosyloxydocosanoate" RELATED [KEGG COMPOUND:] synonym: "C28H53O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1/fC28H53O8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVSYTBQOJXSHFZ-QAFATNFCDU" RELATED InChIKey [ChEBI:] xref: ChEBI:C04103 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23858 ! behenate relationship: is_conjugate_base_of CHEBI:36486 ! 13-(beta-D-glucosyloxy)docosanoic acid [Term] id: CHEBI:36488 name: dammarane def: "A triterpene that has formula C30H54." [] synonym: "[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "dammarane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OORMXZNMRWBSTK-LGFJJATJBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2530192 "Beilstein Registry Number" xref: ChemIDplus:545-22-2 "CAS Registry Number" is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36489 name: 17beta-estradiol 3-glucosiduronic acid alt_id: CHEBI:23964 alt_id: CHEBI:4865 def: "A steroid glucosiduronic acid that has formula C24H32O8." [] synonym: "17beta-Estradiol 3-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "17beta-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "C24H32O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Estradiol-17beta 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Estradiol-3-glucuronide" RELATED [ChemIDplus:] synonym: "InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUOHJTRCBBDUOW-NIBFDZSMDI" RELATED InChIKey [ChEBI:] xref: Beilstein:1302617 "Beilstein Registry Number" xref: ChemIDplus:15270-30-1 "CAS Registry Number" xref: KEGG COMPOUND:C05503 "KEGG COMPOUND" xref: LIPID MAPS:LMST05010007 "LIPID MAPS instance" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:3649 name: chlorpromazine hydrochloride alt_id: CHEBI:108871 def: "The hydrochloride salt of chlorpromazine." [] synonym: "2-chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "2-chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine monohydrochloride" RELATED [ChemIDplus:] synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13" RELATED SMILES [ChEBI:] synonym: "Aminazin" RELATED BRAND_NAME [DrugBank:] synonym: "Ampliactil" RELATED BRAND_NAME [DrugBank:] synonym: "C17H19ClN2S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorazin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chloropromazine monohydrochloride" RELATED [KEGG COMPOUND:] synonym: "Chlorpromazine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "chlorpromazinium chloride" RELATED [ChemIDplus:] synonym: "Hibernal" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H/fC17H19ClN2S.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBSMERQALIEGJT-KJHHETQLCM" RELATED InChIKey [ChEBI:] synonym: "Largactil" RELATED BRAND_NAME [DrugBank:] synonym: "Plegomazin" RELATED BRAND_NAME [DrugBank:] synonym: "Propaphenin" RELATED BRAND_NAME [DrugBank:] synonym: "Thorazine" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:3779989 "Beilstein Registry Number" xref: ChemIDplus:69-09-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: DrugBank:DB00477 "DrugBank" xref: KEGG COMPOUND:69-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C07952 "KEGG COMPOUND" xref: KEGG DRUG:D00789 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:38093 ! phenothiazines relationship: has_part CHEBI:3647 ! chlorpromazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug [Term] id: CHEBI:36490 name: caryophyllane def: "A sesquiterpene that has formula C15H28." [] synonym: "2,6,10,10-tetramethylbicyclo[7.2.0]undecane" RELATED [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "caryophyllane" EXACT IUPAC_NAME [IUPAC:] synonym: "CC1CCCC(C)C2CC(C)(C)C2CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SITKOPDZOGHVLY-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:2498032 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36491 name: 2-methoxy-17beta-estradiol 3-glucosiduronic acid alt_id: CHEBI:1186 alt_id: CHEBI:19674 def: "A steroid glucosiduronic acid that has formula C25H34O9." [] synonym: "17beta-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-17beta-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "2-Methoxy-estradiol-17beta 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "C25H34O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCPFVIBUZJITJ-JVYJQOGXDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11131 "KEGG COMPOUND" xref: LIPID MAPS:LMST05010009 "LIPID MAPS instance" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:28955 ! 2-methoxy-17beta-estradiol [Term] id: CHEBI:36492 name: (+)-isomenthone alt_id: CHEBI:18459 alt_id: CHEBI:29453 def: "An isomenthone that has formula C10H18O." [] synonym: "(+)-Isomenthone" EXACT [KEGG COMPOUND:] synonym: "(1R,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2R,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "d-isomenthone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-RKDXNWHRBG" RELATED InChIKey [ChEBI:] xref: Beilstein:2041366 "Beilstein Registry Number" xref: Beilstein:5245019 "Beilstein Registry Number" xref: ChemIDplus:1196-31-2 "CAS Registry Number" xref: KEGG COMPOUND:1196-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C11952 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090044 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1196-31-2 "CAS Registry Number" is_a: CHEBI:36493 ! isomenthone relationship: is_enantiomer_of CHEBI:36496 ! (-)-isomenthone [Term] id: CHEBI:36493 name: isomenthone synonym: "(2R,5R)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "(Z)-p-menthan-3-one" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "cis-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "cis-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "isomenthone" EXACT [NIST Chemistry WebBook:] synonym: "rel-(1R,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "rel-(2R,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "rel-(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:3195564 "Beilstein Registry Number" xref: ChemIDplus:491-07-6 "CAS Registry Number" xref: NIST Chemistry WebBook:491-07-6 "CAS Registry Number" is_a: CHEBI:36742 ! p-menthan-3-one [Term] id: CHEBI:36494 name: ceramide 2-aminoethylphosphonate alt_id: CHEBI:23068 alt_id: CHEBI:3549 is_a: CHEBI:36695 ! phosphonosphingolipid relationship: has_functional_parent CHEBI:15573 ! (2-aminoethyl)phosphonic acid [Term] id: CHEBI:36495 name: ceramide 1-phosphonate is_a: CHEBI:17761 ! ceramide is_a: CHEBI:36695 ! phosphonosphingolipid [Term] id: CHEBI:36496 name: (-)-isomenthone def: "An isomenthone that has formula C10H18O." [] synonym: "(-)-isomenthone" EXACT [NIST Chemistry WebBook:] synonym: "(1S,4S)-(-)-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2S,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2S,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]1CC[C@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-IUCAKERBBA" RELATED InChIKey [ChEBI:] xref: Beilstein:2205779 "Beilstein Registry Number" xref: Beilstein:5245022 "Beilstein Registry Number" xref: Gmelin:506095 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18309-28-9 "CAS Registry Number" is_a: CHEBI:36493 ! isomenthone relationship: is_enantiomer_of CHEBI:36492 ! (+)-isomenthone [Term] id: CHEBI:36498 name: galactosylceramide def: "A type of cerebroside consisting of a ceramide with a galactose residue at the 1-hydroxyl position." [] synonym: "galactocerebroside" RELATED [ChEBI:] synonym: "galactocerebrosides" RELATED [ChEBI:] is_a: CHEBI:23079 ! cerebroside [Term] id: CHEBI:3650 name: chlorpropamide alt_id: CHEBI:108516 alt_id: CHEBI:530492 def: "Urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl and a hydrogen attached to the other nitrogen is substituted by propyl. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification." [] synonym: "1-(p-chlorobenzenesulfonyl)-3-propylurea" RELATED [NIST Chemistry WebBook:] synonym: "1-(p-chlorophenylsulfonyl)-3-propylurea" RELATED [NIST Chemistry WebBook:] synonym: "1-propyl-3-(p-chlorobenzenesulfonyl)urea" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-N-((propylamino)carbonyl)benzenesulfonamide" RELATED [ChEMBL:] synonym: "4-chloro-N-[(propylamino)carbonyl]benzenesulfonamide" RELATED [ChEMBL:] synonym: "C10H13ClN2O3S" RELATED FORMULA [ChEBI:] synonym: "CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "chlorpropamide" RELATED INN [ChemIDplus:] synonym: "CHLORPROPAMIDE" EXACT [ChEMBL:] synonym: "chlorpropamidum" RELATED INN [ChemIDplus:] synonym: "clorpropamida" RELATED INN [ChemIDplus:] synonym: "InChI=1/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RKWGIWYCVPQPMF-BAINRFMOCW" RELATED InChIKey [ChEBI:] synonym: "N-(4-chlorophenylsulfonyl)-N'-propylurea" RELATED [NIST Chemistry WebBook:] synonym: "N-(p-chlorobenzenesulfonyl)-N'-propylurea" RELATED [NIST Chemistry WebBook:] synonym: "n-propyl-N'-(p-chlorobenzenesulfonyl)urea" RELATED [NIST Chemistry WebBook:] synonym: "n-propyl-N'-p-chlorophenylsulfonylcarbamide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2218363 "Beilstein Registry Number" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:2657066 "PubMed citation" xref: ChEMBL:3806586 "PubMed citation" xref: ChemIDplus:94-20-2 "CAS Registry Number" xref: DrugBank:DB00672 "DrugBank" xref: KEGG DRUG:94-20-2 "CAS Registry Number" xref: KEGG DRUG:D00271 "KEGG DRUG" xref: NIST Chemistry WebBook:94-20-2 "CAS Registry Number" xref: Patent:GB853555 "Patent" xref: Patent:US3349124 "Patent" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:35526 ! hypoglycemic drug [Term] id: CHEBI:36500 name: glucosylceramide def: "Any of the cerebrosides in which the monosaccharide head group is glucose." [] is_a: CHEBI:23079 ! cerebroside [Term] id: CHEBI:36501 name: (2Z,4Z)-5-carboxypenta-2,4-dienoate def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1-,4-2-/fC6H5O4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-BXKIQILDDR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:32379 ! cis,cis-muconate relationship: is_conjugate_base_of CHEBI:16508 ! cis,cis-muconic acid [Term] id: CHEBI:36502 name: (2E,4E)-5-carboxypenta-2,4-dienoate def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] synonym: "(2E,4E)-5-carboxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1+,4-2+/fC6H5O4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-CIGZTTPPDE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:27035 ! trans,trans-muconate relationship: is_conjugate_base_of CHEBI:27036 ! trans,trans-muconic acid [Term] id: CHEBI:36503 name: menthone synonym: "(2R,5S)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "menthone" EXACT [NIST Chemistry WebBook:] synonym: "rel-(1R,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "rel-(2R,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "rel-(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "trans-menthan-3-one" RELATED [ChemIDplus:] synonym: "trans-menthone" RELATED [ChemIDplus:] synonym: "trans-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] xref: Beilstein:10073224 "Beilstein Registry Number" xref: ChemIDplus:89-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:89-80-5 "CAS Registry Number" is_a: CHEBI:36742 ! p-menthan-3-one [Term] id: CHEBI:36504 name: 5-carboxypenta-2,4-dienoate def: "A dicarboxylic acid monoanion that has formula C6H5O4." [] synonym: "[H]C(C=C([H])C(O)=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5O4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-NUNMSICICQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:36157 ! muconate relationship: is_conjugate_base_of CHEBI:38407 ! muconic acid [Term] id: CHEBI:36505 name: labdane def: "A diterpene that has formula C20H38." [] synonym: "[H][C@@]12CC[C@H](C)[C@H](CC[C@H](C)CC)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H38" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEWJAHURGICVRE-AISVETHEBV" RELATED InChIKey [ChEBI:] synonym: "labdane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6774712 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36506 name: picrasane def: "A terpenoid fundamental parent that has formula C20H34O." [] synonym: "[H][C@]12C[C@@]3([H])[C@H](C)CCC[C@]3(C)[C@@]3([H])CC[C@H](C)[C@]([H])(CCO1)[C@]23C" RELATED SMILES [ChEBI:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKTUNHQVVRTGNO-XYQAPHKRBJ" RELATED InChIKey [ChEBI:] synonym: "picrasane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36507 name: D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide is_a: CHEBI:23075 ! glycotetraosylceramide [Term] id: CHEBI:36508 name: glycotriaosylceramide is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:3651 name: chlorprothixene def: "A thioxanthene that has formula C18H18ClNS." [] synonym: "3-(2-chloro-4a,9a-dihydro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCN(C)C)=C1c2ccccc2Sc3ccc(Cl)cc13" RELATED SMILES [ChEBI:] synonym: "Alpha-Chlorprothixene" RELATED [DrugBank:] synonym: "C18H18ClNS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorprothixen" RELATED [DrugBank:] synonym: "chlorprothixene" RELATED INN [ChEBI:] synonym: "Chlorprothixene" EXACT [KEGG COMPOUND:] synonym: "chlorprothixenum" RELATED INN [ChEBI:] synonym: "Chlorprothixine" RELATED [DrugBank:] synonym: "Chlorprotixen" RELATED [DrugBank:] synonym: "Chlorprotixene" RELATED [DrugBank:] synonym: "Chlorprotixine" RELATED [DrugBank:] synonym: "Chlothixen" RELATED [DrugBank:] synonym: "clorprotixeno" RELATED INN [ChEBI:] synonym: "InChI=1/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WSPOMRSOLSGNFJ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:89898 "Beilstein Registry Number" xref: ChemIDplus:113-59-7 "CAS Registry Number" xref: DrugBank:DB01239 "DrugBank" xref: KEGG COMPOUND:C07953 "KEGG COMPOUND" xref: KEGG DRUG:D00790 "KEGG DRUG" xref: Patent:GB829763 "Patent" xref: Patent:US3046283 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:50930 ! thioxanthenes relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:36510 name: N-acetyl-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:21528 alt_id: CHEBI:21529 is_a: CHEBI:23073 ! glycopentaosylceramide [Term] id: CHEBI:36511 name: 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid def: "An arenesulfonic acid that has formula C16H10N2O6S4." [] synonym: "2,2'-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-diisothiocyanato-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N=C=S)c1ccc(cc1S(O)(=O)=O)N=C=S" RELATED SMILES [ChEBI:] synonym: "C16H10N2O6S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/f/h19,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSCNMFDFYJUPEF-YGZLFCMACP" RELATED InChIKey [ChEBI:] xref: Beilstein:6543839 "Beilstein Registry Number" is_a: CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:36512 name: 4,4'-diisothiocyano-cis-stilbene-2,2'-disulfonic acid def: "A 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid that has formula C16H10N2O6S4." [] synonym: "2,2'-(Z)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-diisothiocyanato-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10N2O6S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1-/f/h19,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSCNMFDFYJUPEF-NFHXAUOVDG" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C/c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S" RELATED SMILES [ChEBI:] xref: Beilstein:9012376 "Beilstein Registry Number" is_a: CHEBI:36511 ! 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid [Term] id: CHEBI:36513 name: cadinane def: "A sesquiterpene that has formula C15H28." [] synonym: "(1S,4S,4aS,6S,8aS)-1,6-dimethyl-4-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "(1S,4S,4aS,6S,8aS)-4-isopropyl-1,6-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "cadinane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZZNNPQZDRVKLU-YTFOTSKYBW" RELATED InChIKey [ChEBI:] xref: Beilstein:1433 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36514 name: germacrane def: "The fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups." [] synonym: "(1R,4s,7S)-1,7-dimethyl-4-(propan-2-yl)cyclodecane" RELATED [IUPAC:] synonym: "(1R,4s,7S)-4-isopropyl-1,7-dimethylcyclodecane" RELATED [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C" RELATED SMILES [ChEBI:] synonym: "germacrane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15-" RELATED InChI [ChEBI:] synonym: "InChIKey=IBMAYSYTZAVZPY-QDMKHBRRBR" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36515 name: (-)-germacrene A def: "A germacrene A that has formula C15H24." [] synonym: "(-)-germacrene A" EXACT [ChemIDplus:] synonym: "(1E,4E,7betaH)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E,8S)-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" RELATED [ChemIDplus:] synonym: "(1E,5E,8S)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(E,E)-germacra-3,9,11-triene" RELATED [NIST Chemistry WebBook:] synonym: "[S-(E,E)]-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "germacrene A" RELATED [ChemIDplus:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRKUJJDDKYUHV-SDFJSLCBBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2502353 "Beilstein Registry Number" xref: ChemIDplus:28387-44-2 "CAS Registry Number" xref: NIST Chemistry WebBook:28387-44-2 "CAS Registry Number" is_a: CHEBI:36517 ! germacrene A relationship: is_enantiomer_of CHEBI:41595 ! (+)-germacrene A [Term] id: CHEBI:36517 name: germacrene A def: "A germacrene that has formula C15H24." [] synonym: "(1E,4E,7xi)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "Germacren A" RELATED [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRKUJJDDKYUHV-SJRHNVSNBO" RELATED InChIKey [ChEBI:] xref: Beilstein:6500908 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:36743 ! germacrene [Term] id: CHEBI:36519 name: diosylceramide is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:36520 name: oligoglycosylceramide alt_id: CHEBI:24253 alt_id: CHEBI:25672 is_a: CHEBI:17761 ! ceramide is_a: CHEBI:25513 ! neutral glycosphingolipid [Term] id: CHEBI:36521 name: eremophilane def: "A sesquiterpene that has formula C15H28." [] synonym: "(1S,4aR,7R,8aR)-1,8a-dimethyl-7-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "(1S,4aR,7R,8aR)-7-isopropyl-1,8a-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "[H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "eremophilane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJWBFJHTFGRNDG-GBJTYRQABA" RELATED InChIKey [ChEBI:] xref: Beilstein:2498022 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36522 name: eudesmane def: "A sesquiterpene that has formula C15H28." [] synonym: "(1R,4aR,7R,8aS)-1,4a-dimethyl-7-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "(1R,4aR,7R,8aS)-7-isopropyl-1,4a-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "eudesmane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYEQPYSFRWUNNV-APIJFGDWBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2498027 "Beilstein Registry Number" xref: ChemIDplus:473-11-0 "CAS Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36523 name: humulane def: "A sesquiterpene that has formula C15H30." [] synonym: "1,1,4,8-tetramethylcycloundecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC(C)CCC(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "humulane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UTJJFHJHTZKQSW-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:1902327 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36524 name: guaiane def: "A sesquiterpene that has formula C15H28." [] synonym: "(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene" RELATED [IUPAC:] synonym: "(1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene" RELATED [IUPAC:] synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "guaiane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAQCPAHQVOKALN-RMEBNNNOBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2038180 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36526 name: acidic glycosphingolipid alt_id: CHEBI:22208 alt_id: CHEBI:2428 is_a: CHEBI:24402 ! glycosphingolipid [Term] id: CHEBI:36527 name: glycosylsphingoid is_a: CHEBI:25513 ! neutral glycosphingolipid [Term] id: CHEBI:36528 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide alt_id: CHEBI:10309 alt_id: CHEBI:12289 alt_id: CHEBI:22432 alt_id: CHEBI:22433 synonym: "3'-LM1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides" RELATED [ChEBI:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "IV3-a-Neu5Ac-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "Sialyl-3-paragloboside" RELATED [KEGG GLYCAN:] synonym: "snLc4Cer" RELATED [KEGG GLYCAN:] xref: KEGG COMPOUND:C04936 "KEGG COMPOUND" xref: KEGG GLYCAN:G00062 "KEGG GLYCAN" is_a: CHEBI:36543 ! sialotetraosylceramide relationship: is_conjugate_acid_of CHEBI:58665 ! alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-) [Term] id: CHEBI:36529 name: aristolochene synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "rel-(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3938212 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene relationship: has_parent_hydride CHEBI:36521 ! eremophilane [Term] id: CHEBI:36530 name: cedrane def: "A sesquiterpene that has formula C15H26." [] synonym: "(1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undecane" RELATED [IUPAC:] synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-cedrane" RELATED [NIST Chemistry WebBook:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "cedrane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJTQQGNEXQKQRF-BIGJJFBEBU" RELATED InChIKey [ChEBI:] xref: Beilstein:3194876 "Beilstein Registry Number" xref: NIST Chemistry WebBook:13567-54-9 "CAS Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36531 name: (2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate def: "A 2,3,5-trichloro-cis,cis-muconate(1-) that has formula C6H2Cl3O4." [] synonym: "(2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-/fC6H2Cl3O4/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-QCSBJQAYDJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion is_a: CHEBI:38427 ! 2,3,5-trichloro-cis,cis-muconate(1-) relationship: is_tautomer_of CHEBI:38426 ! (2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate [Term] id: CHEBI:36532 name: 2,3-dihydroxy-2-methylpropanoic acid def: "A dihydroxy monocarboxylic acid that has formula C4H8O4." [] synonym: "2,3-dihydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxy-2-methylpropionic acid" RELATED [ChEBI:] synonym: "alpha,beta-dihydroxyisobutyric acid" RELATED [ChEBI:] synonym: "C4H8O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGADNPLBVRLJGD-BRMMOCHJCO" RELATED InChIKey [ChEBI:] synonym: "Propanoic acid, 2,3-dihydroxy-2-methyl-" RELATED [ChemIDplus:] xref: Beilstein:1702552 "Beilstein Registry Number" xref: ChemIDplus:21620-60-0 "CAS Registry Number" is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:19315 ! 2,3-dihydroxy-2-methylpropanoate [Term] id: CHEBI:36534 name: 2,6,10-trimethyldodeca-2,6,10-triene def: "An alkatriene that has formula C15H26." [] synonym: "2,6,10-trimethyldodeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXBSHSBNOVLGHF-UHFFFAOYAH" RELATED InChIKey [ChEBI:] is_a: CHEBI:33647 ! alkatriene is_a: CHEBI:35189 ! sesquiterpene relationship: has_parent_hydride CHEBI:36756 ! farnesane [Term] id: CHEBI:36535 name: 2-trans,6-trans-farnesyl group synonym: "(6E,10E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans,6-trans-farnesyl" RELATED [ChEBI:] synonym: "C15H25" RELATED FORMULA [ChEBI:] synonym: "FARNESYL" RELATED [PDBeChem:] xref: PDBeChem:FAR "PDBeChem" is_a: CHEBI:24017 ! farnesyl group relationship: is_substituent_group_from CHEBI:42362 ! (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene [Term] id: CHEBI:36536 name: himachalane def: "A sesquiterpene that has formula C15H28." [] synonym: "(4aS,9aS)-2,5,9,9-tetramethyldecahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C" RELATED SMILES [ChEBI:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "himachalane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3/t11?,12?,13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSIZXZISLDRGBM-HOAMVYINBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2234965 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36537 name: 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate alt_id: CHEBI:1133 alt_id: CHEBI:19616 is_a: CHEBI:35960 ! 6-oxo monocarboxylic acid is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:35962 ! sorbic acid [Term] id: CHEBI:36538 name: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate alt_id: CHEBI:19617 def: "A 6-oxo monocarboxylic acid anion that has formula C12H9O5." [] synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate" RELATED [UM-BBD:] synonym: "C12H9O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+/fC12H9O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWGXDZHCLRMDFE-KHVCOJMMDT" RELATED InChIKey [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)c1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:c0041 "UM-BBD compID" xref: KEGG COMPOUND:C07731 "KEGG COMPOUND" is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:36550 ! sorbate relationship: is_conjugate_base_of CHEBI:1135 ! 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid [Term] id: CHEBI:36539 name: kaurane def: "A diterpene that has formula C20H34." [] synonym: "[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVZWRQBQDVHDNG-XWIHJEQYBY" RELATED InChIKey [ChEBI:] synonym: "kaurane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6791834 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent relationship: is_enantiomer_of CHEBI:36540 ! ent-kaurane [Term] id: CHEBI:3654 name: chlorthalidone alt_id: CHEBI:234333 alt_id: CHEBI:521336 synonym: "1-keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline" RELATED [ChemIDplus:] synonym: "1-oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline" RELATED [ChemIDplus:] synonym: "2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "3-(4'-chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine" RELATED [ChemIDplus:] synonym: "3-hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine" RELATED [ChemIDplus:] synonym: "chlorphthalidolone" RELATED [ChemIDplus:] synonym: "Chlortalidone" RELATED [KEGG COMPOUND:] synonym: "Chlorthalidone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/f/h17H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVPVXMEBJLZRO-QDYITYEQCH" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "phthalamodine" RELATED [ChemIDplus:] synonym: "phthalamudine" RELATED [ChemIDplus:] xref: Beilstein:312295 "Beilstein Registry Number" xref: ChemIDplus:77-36-1 "CAS Registry Number" xref: KEGG COMPOUND:77-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C06908 "KEGG COMPOUND" is_a: CHEBI:24897 ! isoindoles is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:36540 name: ent-kaurane def: "A diterpene that has formula C20H34." [] synonym: "[H][C@]12CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVZWRQBQDVHDNG-KUIXFMFUBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2043842 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene relationship: is_enantiomer_of CHEBI:36539 ! kaurane [Term] id: CHEBI:36541 name: sialotriaosylceramide is_a: CHEBI:28892 ! ganglioside [Term] id: CHEBI:36542 name: sialopentaosylceramide is_a: CHEBI:28892 ! ganglioside [Term] id: CHEBI:36543 name: sialotetraosylceramide is_a: CHEBI:28892 ! ganglioside [Term] id: CHEBI:36544 name: sialodiosylceramide is_a: CHEBI:28892 ! ganglioside [Term] id: CHEBI:36545 name: sialohexaosylceramide is_a: CHEBI:28892 ! ganglioside [Term] id: CHEBI:36546 name: sialomonoglycosylceramide is_a: CHEBI:28892 ! ganglioside [Term] id: CHEBI:36547 name: pimarane def: "A diterpene that has formula C20H36." [] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2" RELATED SMILES [ChEBI:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZHFBZCDMVGRTI-HROONELDBO" RELATED InChIKey [ChEBI:] synonym: "pimarane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2206363 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36548 name: podocarpane def: "A terpenoid fundamental parent that has formula C17H30." [] synonym: "(4aR,4bS,8aR,10aS)-1,1,4a-trimethyltetradecahydrophenanthrene" RELATED [IUPAC:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C17H30" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3/t13-,14+,15+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEWMDAWVOVKZEQ-WBTNSWJXBX" RELATED InChIKey [ChEBI:] synonym: "podocarpane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2430453 "Beilstein Registry Number" is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36549 name: tetrahedrane def: "A polyhedrane that has formula C4H4." [] synonym: "C12C3C1C23" RELATED SMILES [ChEBI:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4/c1-2-3(1)4(1)2/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJGIHZCEZAZPSP-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tricyclo[1.1.0.0(2,4)]butane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2035811 "Beilstein Registry Number" is_a: CHEBI:33612 ! polyhedrane [Term] id: CHEBI:3655 name: chlorzoxazone alt_id: CHEBI:47330 synonym: "InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZFWDZFKRBELIQ-KZFATGLACQ" RELATED InChIKey [ChEBI:] synonym: "Oc1nc2cc(Cl)ccc2o1" RELATED SMILES [ChEBI:] is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:51548 ! 1,3-benzoxazoles relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:36550 name: sorbate def: "A hexadienoate that has formula C6H7O2." [] synonym: "[H]C(C)=CC([H])=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7O2" RELATED FORMULA [ChEBI:] synonym: "hexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexa-2,4-dienoate" RELATED [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/fC6H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-ISKDZJBDCA" RELATED InChIKey [ChEBI:] xref: Beilstein:3931312 "Beilstein Registry Number" is_a: CHEBI:24554 ! hexadienoate relationship: is_conjugate_base_of CHEBI:35962 ! sorbic acid [Term] id: CHEBI:36551 name: tetra-tert-butyltetrahedrane synonym: "1,2,3,4-tetra-tert-butyltricyclo[1.1.0.0(2,4)]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMHGFBLEMNQVKR-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "tetra-tert-butyltetrahedrane" EXACT [NIST Chemistry WebBook:] synonym: "tetrakis(1,1-dimethylethyl)tricyclo[1.1.0.0(2,4)]butane" RELATED [NIST Chemistry WebBook:] synonym: "tetrakis(t-butyl)tricyclo[1.1.0.0(2,4)]butane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1934041 "Beilstein Registry Number" xref: NIST Chemistry WebBook:66809-06-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36549 ! tetrahedrane [Term] id: CHEBI:36552 name: ophiobolane def: "A sesterterpene that has formula C25H46." [] synonym: "[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "C25H46" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDDRLCGKYATUCE-UTBISNFYBF" RELATED InChIKey [ChEBI:] synonym: "ophiobolane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2967257 "Beilstein Registry Number" is_a: CHEBI:35192 ! sesterterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36553 name: trioxo monocarboxylic acid synonym: "trioxo monocarboxylic acid" EXACT [ChEBI:] synonym: "trioxo monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:36554 name: 2,4,6-trioxoheptanoic acid def: "A trioxo monocarboxylic acid that has formula C7H805." [] synonym: "2,4,6-trioxoheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H805" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VAKFRAZWNDUNDE-WXRBYKJCCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:36553 ! trioxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:19338 ! 2,4,6-trioxoheptanoate [Term] id: CHEBI:36555 name: N-acetylanthranilic acid alt_id: CHEBI:19414 alt_id: CHEBI:32578 synonym: "2-(Acetylamino)-benzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-(Acetylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "2-acetamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxyacetanilide" RELATED [ChemIDplus:] synonym: "C9H9NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSACCXVHEVWNMX-QIQUEDJNCE" RELATED InChIKey [ChEBI:] synonym: "N-Acetylanthranilic acid" EXACT [ChemIDplus:] synonym: "o-Acetamidobenzoic acid" RELATED [ChemIDplus:] synonym: "o-Acetoaminobenzoic acid" RELATED [ChemIDplus:] xref: Beilstein:880371 "Beilstein Registry Number" xref: ChemIDplus:89-52-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:16803 ! N-acetylanthranilate [Term] id: CHEBI:36557 name: N-methylanthranilate alt_id: CHEBI:12606 alt_id: CHEBI:19420 alt_id: CHEBI:21762 synonym: "2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO2" RELATED FORMULA [ChEBI:] synonym: "CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1/fC8H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVMBPWMAQDVZCM-MKSIZTQOCF" RELATED InChIKey [ChEBI:] synonym: "N-methyl-o-aminobenzoic acid" RELATED [ChEBI:] synonym: "N-Methylanthranilate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03005 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:16394 ! N-methylanthranilic acid [Term] id: CHEBI:36558 name: 3-hydroxy-4-methylanthranilate alt_id: CHEBI:11816 alt_id: CHEBI:20046 synonym: "Cc1ccc(C([O-])=O)c(N)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1/fC8H8NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYZONAXDAWHDMN-VYCWDYNMCV" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:16116 ! 3-hydroxy-4-methylanthranilic acid [Term] id: CHEBI:36559 name: 3-hydroxyanthranilate alt_id: CHEBI:11800 alt_id: CHEBI:11826 alt_id: CHEBI:20061 synonym: "2-amino-3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJXSWCUQABXPFS-TYHVVHBXCE" RELATED InChIKey [ChEBI:] synonym: "Nc1c(O)cccc1C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C00632 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:15793 ! 3-hydroxyanthranilic acid [Term] id: CHEBI:36560 name: zinc oxide alt_id: CHEBI:30186 alt_id: CHEBI:32311 def: "A zinc molecular entity that has formula OZn." [] synonym: "InChI=1/O.Zn" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOMVQKBTHCTTD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "O=[Zn]" RELATED SMILES [ChEBI:] synonym: "oxido de cinc" RELATED [ChEBI:] synonym: "oxyde de zinc" RELATED [ChEBI:] synonym: "OZn" RELATED FORMULA [ChEBI:] synonym: "zinc oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Zinkoxid" RELATED [ChEBI:] synonym: "ZnO" RELATED [IUPAC:] xref: ChemIDplus:1314-13-2 "CAS Registry Number" xref: Gmelin:13738 "Gmelin Registry Number" xref: KEGG DRUG:D01170 "KEGG DRUG" xref: NIST Chemistry WebBook:1314-13-2 "CAS Registry Number" is_a: CHEBI:27364 ! zinc molecular entity [Term] id: CHEBI:36561 name: mercury coordination entity synonym: "mercury coordination compounds" RELATED [ChEBI:] synonym: "mercury coordination entities" RELATED [ChEBI:] is_a: CHEBI:25196 ! mercury molecular entity is_a: CHEBI:36563 ! zinc group coordination entity [Term] id: CHEBI:36562 name: main-group coordination entity synonym: "main group coordination compounds" RELATED [ChEBI:] synonym: "main-group coordination entities" RELATED [ChEBI:] is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33579 ! main group molecular entity [Term] id: CHEBI:36563 name: zinc group coordination entity synonym: "zinc group coordination compounds" RELATED [ChEBI:] synonym: "zinc group coordination entities" RELATED [ChEBI:] is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33673 ! zinc group molecular entity [Term] id: CHEBI:36564 name: N-benzoyl-4-methoxyanthranilate alt_id: CHEBI:12590 alt_id: CHEBI:21677 synonym: "2-(benzoylamino)-4-methoxybenzoate" RELATED [ChEBI:] synonym: "2-benzamido-4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1/fC15H12NO4/h16H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZSBJWOTLHVBNU-RWIIGTHECY" RELATED InChIKey [ChEBI:] xref: ChEBI:C04208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 ! anthranilate relationship: is_conjugate_base_of CHEBI:28609 ! N-benzoyl-4-methoxyanthranilic acid [Term] id: CHEBI:36565 name: cadmium coordination entity synonym: "cadmium coordination compounds" RELATED [ChEBI:] synonym: "cadmium coordination entities" RELATED [ChEBI:] is_a: CHEBI:22978 ! cadmium molecular entity is_a: CHEBI:36563 ! zinc group coordination entity [Term] id: CHEBI:36566 name: zinc coordination entity synonym: "zinc coordination compounds" RELATED [ChEBI:] synonym: "zinc coordination entities" RELATED [ChEBI:] is_a: CHEBI:27364 ! zinc molecular entity is_a: CHEBI:36563 ! zinc group coordination entity [Term] id: CHEBI:36567 name: glycerophosphonolipid synonym: "glycerophosphonolipids" RELATED [ChEBI:] is_a: CHEBI:35741 ! glycerolipid is_a: CHEBI:36568 ! phosphonolipid [Term] id: CHEBI:36568 name: phosphonolipid synonym: "phosphonolipids" RELATED [ChEBI:] is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:36569 name: triiodomercurate(1-) def: "A periodometallate anion that has formula HgI3." [] synonym: "[HgI3](-)" RELATED [MolBase:] synonym: "HgI3" RELATED FORMULA [ChEBI:] synonym: "I[Hg-](I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg.3HI/h;3*1H/q+2;;;/p-3/fHg.3I/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LAONQGCOACPRKC-MHNHYHRLCN" RELATED InChIKey [ChEBI:] synonym: "mercuric triiodide" RELATED [ChemIDplus:] synonym: "triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodomercurate(1-)" EXACT [IUPAC:] synonym: "triiodomercurate(II)" RELATED [IUPAC:] xref: ChemIDplus:19964-11-5 "CAS Registry Number" xref: Gmelin:164374 "Gmelin Registry Number" xref: MolBase:10 "MolBase" xref: MolBase:1633 "MolBase" is_a: CHEBI:36561 ! mercury coordination entity is_a: CHEBI:51525 ! periodometallate anion [Term] id: CHEBI:36570 name: monoacylglycerol phosphate synonym: "monoacylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:36571 name: prenylglycerol phosphate synonym: "prenylglycerol phosphates" RELATED [ChEBI:] is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:36572 name: cyanide salt synonym: "cyanide salt" EXACT [ChEBI:] synonym: "cyanide salts" RELATED [ChEBI:] is_a: CHEBI:23424 ! cyanides relationship: has_part CHEBI:17514 ! cyanide [Term] id: CHEBI:36573 name: mercury dicyanide def: "A mercury coordination entity that has formula C2HgN2." [] synonym: "[Hg(CN)2]" RELATED [MolBase:] synonym: "C2HgN2" RELATED FORMULA [ChEBI:] synonym: "cyanure de mercure" RELATED [ChemIDplus:] synonym: "dicyanomercury" RELATED [ChemIDplus:] synonym: "Hg(CN)2" RELATED [IUPAC:] synonym: "hydrargyrum cyanatum" RELATED [ChemIDplus:] synonym: "InChI=1/2CN.Hg/c2*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQGYCXFLEQVDJQ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "mercuric cyanide" RELATED [ChemIDplus:] synonym: "mercurius cyanatus" RELATED [ChemIDplus:] synonym: "mercury cyanide" RELATED [NIST Chemistry WebBook:] synonym: "mercury dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "N#C[Hg]C#N" RELATED SMILES [ChEBI:] synonym: "Quecksilber(II)-cyanid" RELATED [ChEBI:] xref: Beilstein:3679510 "Beilstein Registry Number" xref: ChemIDplus:4652800 "Beilstein Registry Number" xref: ChemIDplus:592-04-1 "CAS Registry Number" xref: Gmelin:2563 "Gmelin Registry Number" xref: MolBase:127 "MolBase" xref: NIST Chemistry WebBook:592-04-1 "CAS Registry Number" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:36574 name: diamminemercury(2+) def: "A mercury coordination entity that has formula H6HgN2." [] synonym: "[H][N]([H])([H])[Hg++][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "[Hg(NH3)2](2+)" RELATED [MolBase:] synonym: "diamminemercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminemercury(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H6HgN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Hg.2H3N/h;2*1H3/q+2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GWMSFRRMDITVNA-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Gmelin:217473 "Gmelin Registry Number" xref: MolBase:147 "MolBase" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:36575 name: N-formylanthranilic acid alt_id: CHEBI:19417 alt_id: CHEBI:5154 synonym: "2-(Formylamino)-benzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-(Formylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLLPDUXGHXIXIW-FLKJISBTCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:3342-77-6 "CAS Registry Number" xref: KEGG COMPOUND:3342-77-6 "CAS Registry Number" xref: KEGG COMPOUND:C05653 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:18410 ! N-formylanthranilate [Term] id: CHEBI:36576 name: tetraiodomercurate(2-) def: "A periodometallate anion that has formula HgI4." [] synonym: "[HgI4](2-)" RELATED [MolBase:] synonym: "HgI4" RELATED FORMULA [ChEBI:] synonym: "I[Hg--](I)(I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg.4HI/h;4*1H/q+2;;;;/p-4/fHg.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSBGXBMIRUIJTD-UWRCWRNQCM" RELATED InChIKey [ChEBI:] synonym: "tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodomercurate(2-)" EXACT [IUPAC:] synonym: "tetraiodomercurate(II)" RELATED [IUPAC:] xref: Gmelin:130791 "Gmelin Registry Number" xref: MolBase:153 "MolBase" is_a: CHEBI:36561 ! mercury coordination entity is_a: CHEBI:51525 ! periodometallate anion [Term] id: CHEBI:36577 name: tetrakis(thiocyanato)mercurate(2-) def: "A mercury coordination entity that has formula C4HgN4S4." [] synonym: "[Hg(SCN)4](2-)" RELATED [MolBase:] synonym: "C4HgN4S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CHNS.Hg/c4*2-1-3;/h4*3H;/q;;;;+2/p-4/f4CNS.Hg/h4*3h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XSFOMMKLVUIBQB-PHGPSAGYCU" RELATED InChIKey [ChEBI:] synonym: "N#CS[Hg--](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "tetrakis(thiocyanato)mercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato-kappaS)mercurate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:165557 "Gmelin Registry Number" xref: MolBase:439 "MolBase" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:36578 name: pyrithione def: "A pyridinethione that has formula C5H5NOS." [] synonym: "1-hydroxy-2-pyridinethione" RELATED [ChemIDplus:] synonym: "1-hydroxyl-1H-pyridine-2-thione" RELATED [ChemIDplus:] synonym: "1-hydroxypyridine-2(1H)-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=YBBJKCMMCRQZMA-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "On1ccccc1=S" RELATED SMILES [ChEBI:] synonym: "pyrithione" EXACT [ChemIDplus:] xref: Beilstein:109936 "Beilstein Registry Number" xref: ChemIDplus:1121-30-8 "CAS Registry Number" xref: Gmelin:913415 "Gmelin Registry Number" is_a: CHEBI:24745 ! hydroxypyridine is_a: CHEBI:38204 ! pyridinethione relationship: is_tautomer_of CHEBI:36584 ! pyridine-2-thiol N-oxide [Term] id: CHEBI:36579 name: thioketone def: "A thiocarbonyl compound in which the carbon of the thiocarbonyl group is bonded to two other carbon atoms, R2C=S (neither R may be H)." [] synonym: "[*]C([*])=S" RELATED SMILES [ChEBI:] synonym: "Thioketon" RELATED [ChEBI:] synonym: "thioketones" EXACT IUPAC_NAME [IUPAC:] synonym: "Thion" RELATED [ChEBI:] is_a: CHEBI:50492 ! thiocarbonyl compound [Term] id: CHEBI:36580 name: thioacetone def: "A thioketone that has formula C3H6S." [] synonym: "C3H6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6S/c1-3(2)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JTNXQVCPQMQLHK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "propane-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "propanethione" RELATED [NIST Chemistry WebBook:] synonym: "thioacetone" EXACT [NIST Chemistry WebBook:] xref: Beilstein:1560129 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4756-05-2 "CAS Registry Number" is_a: CHEBI:36579 ! thioketone [Term] id: CHEBI:36581 name: butane-2-thione def: "A thioketone that has formula C4H8S." [] synonym: "butane-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8S/c1-3-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OMNLPAKGAQSUGE-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1900739 "Beilstein Registry Number" is_a: CHEBI:36579 ! thioketone [Term] id: CHEBI:36583 name: 4-(dioxo-lambda(6)-sulfanyl)morpholine def: "A morpholine that has formula C4H9NO3S." [] synonym: "4-(dioxidosulfanyl)morpholine" RELATED [ChEBI:] synonym: "4-(dioxo-lambda(6)-sulfanyl)morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]S(=O)(=O)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "C4H9NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UJGSPQGOMONRFJ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:36584 name: pyridine-2-thiol N-oxide def: "A pyridinethiol that has formula C5H5NOS." [] synonym: "1-oxido-2-pyridinyl hydrosulfide" RELATED [NIST Chemistry WebBook:] synonym: "2-mercaptopyridine monoxide" RELATED [ChemIDplus:] synonym: "2-mercaptopyridine-N-oxide" RELATED [NIST Chemistry WebBook:] synonym: "2-pyridinethiol, 1-oxide" RELATED [ChemIDplus:] synonym: "[O-][n+]1ccccc1S" RELATED SMILES [ChEBI:] synonym: "C5H5NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGVVTMRZYROCTH-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "pyridine-2-thiol 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-2-thiol N-oxide" EXACT [ChemIDplus:] synonym: "pyridine-2-thiol-1-oxide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:906983 "Beilstein Registry Number" xref: ChemIDplus:1121-31-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1121-31-9 "CAS Registry Number" is_a: CHEBI:38189 ! pyridine N-oxides is_a: CHEBI:38205 ! pyridinethiol relationship: is_tautomer_of CHEBI:36578 ! pyrithione [Term] id: CHEBI:36585 name: pseudoketone synonym: "pseudoketone" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudoketones" RELATED [ChEBI:] synonym: "pseudoketones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:36586 name: carbonyl compound def: "Any compound containing the carbonyl group, C=O. The term is commonly used in the restricted sense of aldehydes and ketones, although it actually includes carboxylic acids and derivatives." [] synonym: "carbonyl compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36587 ! organic oxo compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_part CHEBI:23019 ! carbonyl group [Term] id: CHEBI:36587 name: organic oxo compound def: "Organic compounds containing an oxygen atom, =O, doubly bonded to carbon or another element." [] synonym: "organic oxo compounds" RELATED [ChEBI:] synonym: "oxo compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50860 ! organic molecular entity relationship: has_part CHEBI:46629 ! oxo group [Term] id: CHEBI:36588 name: cyclic pseudoketone def: "A cyclic compound in which a carbonyl group in a ring is bonded to one or two skeletal heteroatoms." [] synonym: "cyclic pseudoketones" RELATED [ChEBI:] is_a: CHEBI:36585 ! pseudoketone [Term] id: CHEBI:36589 name: acyclic pseudoketone def: "Compounds in which an acyclic carbonyl group is bonded to one or two acyclic skeletal heteroatoms, except nitrogen, halogen, or halogenoid atoms, or to a heteroatom of a ring or ring system." [] synonym: "acyclic pseudoketone" EXACT [IUPAC:] synonym: "acyclic pseudoketones" EXACT IUPAC_NAME [IUPAC:] synonym: "acyclic pseudoketones" RELATED [ChEBI:] is_a: CHEBI:36585 ! pseudoketone [Term] id: CHEBI:36590 name: monocarboxylic hidden amide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:46754 ! hidden amide [Term] id: CHEBI:36591 name: 1-acetylpiperidine alt_id: CHEBI:110013 def: "A monocarboxylic hidden amide that has formula C7H13NO." [] synonym: "1-(1-piperidinyl)ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-(piperidin-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-acetylpiperidine" EXACT [NIST Chemistry WebBook:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KDISMIMTGUMORD-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "methyl 1-piperidyl ketone" RELATED [ChemIDplus:] synonym: "N-Acetylpiperidin" RELATED [ChemIDplus:] synonym: "N-acetylpiperidine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:109570 "Beilstein Registry Number" xref: ChemIDplus:618-42-8 "CAS Registry Number" xref: Gmelin:26801 "Gmelin Registry Number" xref: NIST Chemistry WebBook:618-42-8 "CAS Registry Number" is_a: CHEBI:36590 ! monocarboxylic hidden amide is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:36592 name: pyrrolidin-2-one alt_id: CHEBI:110290 def: "A cyclic pseudoketone that has formula C4H7NO." [] synonym: "2-ketopyrrolidine" RELATED [ChemIDplus:] synonym: "2-oxopyrrolidine" RELATED [ChemIDplus:] synonym: "2-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "2-pyrrolidone" RELATED [ChemIDplus:] synonym: "4-aminobutyric acid lactam" RELATED [ChemIDplus:] synonym: "alpha-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-pyrrolidone" RELATED [NIST Chemistry WebBook:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] synonym: "gamma-aminobutyric acid lactam" RELATED [NIST Chemistry WebBook:] synonym: "gamma-aminobutyric lactam" RELATED [NIST Chemistry WebBook:] synonym: "gamma-butyrolactam" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNJBEVLQSNELDL-JSWHHWTPCW" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCN1" RELATED SMILES [ChEBI:] synonym: "pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:105241 "Beilstein Registry Number" xref: ChemIDplus:616-45-5 "CAS Registry Number" xref: Gmelin:49671 "Gmelin Registry Number" xref: NIST Chemistry WebBook:616-45-5 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:36594 name: 1-alkylglycerol alt_id: CHEBI:18982 alt_id: CHEBI:19018 is_a: CHEBI:35741 ! glycerolipid [Term] id: CHEBI:36595 name: succinic anhydride def: "A tetrahydrofurandione that has formula C4H4O3." [] synonym: "2,5-diketotetrahydrofuran" RELATED [ChemIDplus:] synonym: "2,5-dioxotetrahydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "Bernsteinsaeureanhydrid" RELATED [ChEBI:] synonym: "butanedioic anhydride" RELATED [ChemIDplus:] synonym: "C4H4O3" RELATED FORMULA [ChEBI:] synonym: "dihydro-2,5-furandione" RELATED [NIST Chemistry WebBook:] synonym: "dihydrofuran-2,5-dione" RELATED [IUPAC:] synonym: "InChI=1/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RINCXYDBBGOEEQ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "O=C1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "oxolane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "succinic acid anhydride" RELATED [ChemIDplus:] synonym: "succinic anhydride" EXACT [ChemIDplus:] synonym: "succinyl anhydride" RELATED [ChemIDplus:] synonym: "succinyl oxide" RELATED [ChemIDplus:] synonym: "tetrahydro-2,5-dioxofuran" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-2,5-furandione" RELATED [ChemIDplus:] xref: Beilstein:108441 "Beilstein Registry Number" xref: ChemIDplus:108-30-5 "CAS Registry Number" xref: Gmelin:26581 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-30-5 "CAS Registry Number" is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride is_a: CHEBI:47022 ! tetrahydrofurandione relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:36596 name: dimethyl carbonate def: "An acyclic pseudoketone that has formula C3H6O3." [] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "carbonic acid, dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "COC(=O)OC" RELATED SMILES [ChEBI:] synonym: "dimethyl carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IEJIGPNLZYLLBP-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "methyl carbonate" RELATED [ChemIDplus:] xref: Beilstein:635821 "Beilstein Registry Number" xref: ChemIDplus:616-38-6 "CAS Registry Number" xref: Gmelin:164288 "Gmelin Registry Number" xref: NIST Chemistry WebBook:616-38-6 "CAS Registry Number" is_a: CHEBI:36589 ! acyclic pseudoketone is_a: CHEBI:46722 ! carbonate ester [Term] id: CHEBI:36597 name: phthalazine def: "A member of the phthalazines that has formula C8H6N2." [] synonym: "2,3-benzodiazine" RELATED [ChemIDplus:] synonym: "2,3-diazanaphthalene" RELATED [ChemIDplus:] synonym: "benzo[d]pyridazine" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenodiazine" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2cnncc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=LFSXCDWNBUNEEM-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "phthalazine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:109240 "Beilstein Registry Number" xref: ChemIDplus:253-52-1 "CAS Registry Number" xref: Gmelin:218064 "Gmelin Registry Number" xref: NIST Chemistry WebBook:253-52-1 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38768 ! phthalazines is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:36598 name: heterone def: "Organic compounds having an oxygen atom formally doubly bonded to a heteroatom." [] synonym: "heterone" EXACT IUPAC_NAME [IUPAC:] synonym: "heterones" RELATED [ChEBI:] synonym: "heterones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36587 ! organic oxo compound [Term] id: CHEBI:36599 name: acyclic heterone is_a: CHEBI:36598 ! heterone [Term] id: CHEBI:36600 name: cyclic heterone is_a: CHEBI:36598 ! heterone [Term] id: CHEBI:36601 name: triphenylphosphane oxide alt_id: CHEBI:568523 def: "A phosphine oxide that has formula C18H15OP." [] synonym: "C18H15OP" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIQMHBFVRAXMOP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "O=P(c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "triphenyl phosphine oxide" RELATED [ChemIDplus:] synonym: "triphenyl phosphorus oxide" RELATED [ChemIDplus:] synonym: "triphenyl-lambda(5)-phosphanone" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylphosphane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Triphenylphosphanoxid" RELATED [NIST Chemistry WebBook:] synonym: "triphenylphosphanoxide" RELATED [NIST Chemistry WebBook:] synonym: "triphenylphosphine oxide" RELATED [ChemIDplus:] xref: Beilstein:745854 "Beilstein Registry Number" xref: ChemIDplus:791-28-6 "CAS Registry Number" xref: Gmelin:6758 "Gmelin Registry Number" xref: NIST Chemistry WebBook:791-28-6 "CAS Registry Number" is_a: CHEBI:59656 ! phosphine oxide [Term] id: CHEBI:36602 name: 2-dehydro-L-idonate def: "A 2-oxo monocarboxylic acid anion that has formula C6H9O7." [] synonym: "2-Dehydro-L-idonate" EXACT [KEGG COMPOUND:] synonym: "2-Keto-L-gulonate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-L-gulonate" RELATED [ChEBI:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBUYCZFBVCCYFD-GLXZKVSNDJ" RELATED InChIKey [ChEBI:] synonym: "L-Sorbosonate" RELATED [KEGG COMPOUND:] synonym: "L-sorbosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylo-hex-2-ulosonate" RELATED [IUPAC:] xref: KEGG COMPOUND:526-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C15673 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:13115 ! L-gulonate relationship: has_functional_parent CHEBI:17796 ! L-idonate relationship: is_conjugate_base_of CHEBI:19543 ! 2-dehydro-L-idonic acid [Term] id: CHEBI:36603 name: thiophene oxide def: "A cyclic heterone that has formula C4H4OS." [] synonym: "C4H4OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4OS/c5-6-3-1-2-4-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=LWRYDHOHXNQTSK-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "lambda(4)-thiophen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "O=s1cccc1" RELATED SMILES [ChEBI:] synonym: "thiophene 1-oxide" RELATED [IUPAC:] synonym: "thiophene oxide" EXACT [IUPAC:] xref: Beilstein:1236530 "Beilstein Registry Number" is_a: CHEBI:36600 ! cyclic heterone relationship: has_functional_parent CHEBI:30856 ! thiophene [Term] id: CHEBI:36604 name: metal carbonyl synonym: "metal carbonyls" RELATED [ChEBI:] synonym: "metal carbonyls" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:36605 name: phthalic anhydride def: "Anhydride of phthalic acid." [] synonym: "1,2-benzenedicarboxylic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dioxophthalan" RELATED [NIST Chemistry WebBook:] synonym: "1,3-isobenzofurandione" RELATED [NIST Chemistry WebBook:] synonym: "1,3-phthalandione" RELATED [ChemIDplus:] synonym: "2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRFSURHDFAFJT-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "o-phthalic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "O=C1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "ortho-phthalic acid anhydride" RELATED [ChEBI:] synonym: "phthalic anhydride" EXACT [ChemIDplus:] synonym: "Phthalsaeureanhydrid" RELATED [ChEBI:] xref: Beilstein:118515 "Beilstein Registry Number" xref: ChemIDplus:85-44-9 "CAS Registry Number" xref: CiteXplore:12269934 "PubMed citation" xref: CiteXplore:1447476 "PubMed citation" xref: Gmelin:27200 "Gmelin Registry Number" xref: NIST Chemistry WebBook:85-44-9 "CAS Registry Number" is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride is_a: CHEBI:38831 ! 2-benzofurans [Term] id: CHEBI:36606 name: acid anhydride def: "Compounds consisting of two acyl groups bonded to the same oxygen atom acyl-O-acyl." [] synonym: "acid anhydride" EXACT [IUPAC:] synonym: "acid anhydrides" RELATED [ChEBI:] synonym: "acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "anhydride d'acide" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:36607 name: cyclic acid anhydride def: "Acid anhydrides derived by loss of water between two oxoacid functions RkE(=O)l(OH)m (l =/= 0) (carboxylic, sulfonic, etc.) in the same molecule so as to close a ring." [] synonym: "cyclic acid anhydrides" RELATED [ChEBI:] synonym: "cyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic anhydrides" RELATED [IUPAC:] is_a: CHEBI:36606 ! acid anhydride [Term] id: CHEBI:36608 name: acyclic acid anhydride synonym: "acyclic acid anhydride" EXACT [ChEBI:] synonym: "acyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "acyclic acid anhydrides" RELATED [ChEBI:] synonym: "acyclic anhydrides" RELATED [IUPAC:] is_a: CHEBI:36606 ! acid anhydride [Term] id: CHEBI:36609 name: cyclic dicarboxylic anhydride def: "An acid anhydride derived by loss of water between two carboxylic groups in the same molecule so as to close a ring." [] synonym: "cyclic carboxylic acid anhydrides" RELATED [ChEBI:] synonym: "cyclic carboxylic anhydride" RELATED [ChEBI:] synonym: "cyclic dicarboxylic anhydrides" RELATED [ChEBI:] is_a: CHEBI:35873 ! carboxylic anhydride is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:36607 ! cyclic acid anhydride [Term] id: CHEBI:36610 name: acetic anhydride def: "An acyclic carboxylic anhydride that has formula C4H6O3." [] synonym: "acetanhydride" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "acetic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl oxide" RELATED [ChemIDplus:] synonym: "anhydride acetique" RELATED [ChEBI:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "Essigsaeureanhydrid" RELATED [ChEBI:] synonym: "ethanoic anhydrate" RELATED [NIST Chemistry WebBook:] synonym: "ethanoic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WFDIJRYMOXRFFG-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:385737 "Beilstein Registry Number" xref: ChemIDplus:108-24-7 "CAS Registry Number" xref: Gmelin:26415 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-24-7 "CAS Registry Number" is_a: CHEBI:36631 ! acyclic carboxylic anhydride [Term] id: CHEBI:36611 name: fenchane def: "A monoterpene that has formula C10H18." [] synonym: "1,3,3-trimethylbicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC2(C)CCC1C2" RELATED SMILES [ChEBI:] synonym: "fenchane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HINAOCRDJFBYGD-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR0102120027 "LIPID MAPS instance" is_a: CHEBI:35187 ! monoterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36612 name: (1R,4S)-fenchone def: "A fenchone that has formula C10H16O." [] synonym: "(1R,4S)-(+)-fenchone" RELATED [KEGG COMPOUND:] synonym: "(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "(1R,4S)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@](C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHXDLQBQYFFVNW-OIBJUYFYBZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7787-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C09859 "KEGG COMPOUND" is_a: CHEBI:4999 ! fenchone relationship: is_enantiomer_of CHEBI:165 ! (1S,4R)-fenchone [Term] id: CHEBI:36613 name: gibbane def: "A sesquiterpene that has formula C15H24." [] synonym: "[H][C@@]12CCCCC1C1CC[C@H]3CC[C@@]1(C3)C2" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "gibbane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-2-4-13-12(3-1)10-15-8-7-11(9-15)5-6-14(13)15/h11-14H,1-10H2/t11-,12-,13?,14?,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRIUXPNFDNMNPK-APSKQVOWBK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36614 name: grayanotoxane def: "A diterpene that has formula C20H34." [] synonym: "[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3" RELATED SMILES [ChEBI:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "grayanotoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCBUBFCCPXFES-NPMIKPEIBW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36615 name: triterpenoid alt_id: CHEBI:27151 alt_id: CHEBI:9748 def: "A terpenoid having a C30 skeleton." [] synonym: "Triterpenoid" EXACT [KEGG COMPOUND:] synonym: "triterpenoides" RELATED [ChEBI:] synonym: "triterpenoids" RELATED [ChEBI:] xref: KEGG COMPOUND:C06085 "KEGG COMPOUND" is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:36616 name: quinoxaline alt_id: CHEBI:159843 def: "A member of the quinoxalines that has formula C8H6N2." [] synonym: "1,4-benzodiazine" RELATED [ChemIDplus:] synonym: "1,4-diazanaphthalene" RELATED [ChemIDplus:] synonym: "1,4-naphthyridine" RELATED [NIST Chemistry WebBook:] synonym: "benzo[a]pyrazine" RELATED [NIST Chemistry WebBook:] synonym: "benzoparadiazine" RELATED [ChemIDplus:] synonym: "c1ccc2nccnc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "Chinoxalin" RELATED [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSCHRSMBECNVNS-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "quinoxaline" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:109351 "Beilstein Registry Number" xref: ChemIDplus:91-19-0 "CAS Registry Number" xref: Gmelin:82755 "Gmelin Registry Number" xref: NIST Chemistry WebBook:91-19-0 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38771 ! quinoxalines is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:36617 name: cinnoline alt_id: CHEBI:568435 def: "A member of the cinnolines that has formula C8H6N2." [] synonym: "1,2-benzodiazine" RELATED [ChemIDplus:] synonym: "1,2-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenodiazine" RELATED [NIST Chemistry WebBook:] synonym: "benzo[c]pyridazine" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2nnccc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "cinnoline" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCZVZNOTHYJIEI-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:109227 "Beilstein Registry Number" xref: ChemIDplus:253-66-7 "CAS Registry Number" xref: Gmelin:1126565 "Gmelin Registry Number" xref: NIST Chemistry WebBook:253-66-7 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38770 ! cinnolines is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:36618 name: 4H-quinolizine def: "A quinolizine that has formula C9H9N." [] synonym: "4H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC=C2C=CC=CN12" RELATED SMILES [ChEBI:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GDRVFDDBLLKWRI-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36620 ! quinolizine relationship: is_tautomer_of CHEBI:36619 ! 9aH-quinolizine relationship: is_tautomer_of CHEBI:36645 ! 2H-quinolizine [Term] id: CHEBI:36619 name: 9aH-quinolizine def: "A quinolizine that has formula C9H9N." [] synonym: "9aH-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1=CC2C=CC=CN2C=C1" RELATED SMILES [ChEBI:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKOSGWKYFINVGX-UHFFFAOYAE" RELATED InChIKey [ChEBI:] is_a: CHEBI:36620 ! quinolizine relationship: is_tautomer_of CHEBI:36618 ! 4H-quinolizine relationship: is_tautomer_of CHEBI:36645 ! 2H-quinolizine [Term] id: CHEBI:36620 name: quinolizine synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "quinolizine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38063 ! quinolizines [Term] id: CHEBI:36621 name: quinazoline alt_id: CHEBI:181747 def: "An ortho-fused heteroarene that has formula C8H6N2." [] synonym: "1,3-benzodiazine" RELATED [NIST Chemistry WebBook:] synonym: "1,3-diazanaphthalene" RELATED [ChemIDplus:] synonym: "5,6-benzopyrimidine" RELATED [ChemIDplus:] synonym: "benzo[a]pyrimidine" RELATED [ChEBI:] synonym: "c1ccc2ncncc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "Chinazolin" RELATED [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWVCLYRUEFBMGU-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "phenmiazine" RELATED [ChemIDplus:] synonym: "quinazoline" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:109370 "Beilstein Registry Number" xref: ChemIDplus:253-82-7 "CAS Registry Number" xref: Gmelin:663230 "Gmelin Registry Number" xref: NIST Chemistry WebBook:253-82-7 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38530 ! quinazolines is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:36622 name: benzimidazole synonym: "Benzimidazol" RELATED [ChEBI:] synonym: "benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:35570 ! mancude organic heterobicyclic parent [Term] id: CHEBI:36623 name: 4H-benzimidazole def: "A benzimidazole that has formula C7H6N2." [] synonym: "4H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC=C2N=CN=C12" RELATED SMILES [ChEBI:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSTRESXSGAUGKC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] is_a: CHEBI:36622 ! benzimidazole relationship: is_tautomer_of CHEBI:36639 ! 2H-benzimidazole relationship: is_tautomer_of CHEBI:36641 ! 3aH-benzimidazole relationship: is_tautomer_of CHEBI:41275 ! 1H-benzimidazole [Term] id: CHEBI:36624 name: naphthyridine synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "naphthyridine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene [Term] id: CHEBI:36625 name: 1,5-naphthyridine alt_id: CHEBI:568170 def: "A naphthyridine that has formula C8H6N2." [] synonym: "1,5-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,5-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "c1cnc2cccnc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VMLKTERJLVWEJJ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:109350 "Beilstein Registry Number" xref: ChemIDplus:254-79-5 "CAS Registry Number" xref: Gmelin:279001 "Gmelin Registry Number" xref: NIST Chemistry WebBook:254-79-5 "CAS Registry Number" is_a: CHEBI:36624 ! naphthyridine [Term] id: CHEBI:36626 name: 1,7-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "1,7-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,7-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "c1cnc2cnccc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXBVNILGVJVVMH-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:109360 "Beilstein Registry Number" xref: ChemIDplus:253-69-0 "CAS Registry Number" xref: NIST Chemistry WebBook:253-69-0 "CAS Registry Number" is_a: CHEBI:36624 ! naphthyridine [Term] id: CHEBI:36627 name: 1,6-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "1,6-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "c1cnc2ccncc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSOSXKMEQPYESP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:109369 "Beilstein Registry Number" xref: ChemIDplus:253-72-5 "CAS Registry Number" xref: Gmelin:2399721 "Gmelin Registry Number" xref: NIST Chemistry WebBook:253-72-5 "CAS Registry Number" is_a: CHEBI:36624 ! naphthyridine [Term] id: CHEBI:36628 name: 1,8-naphthyridine alt_id: CHEBI:528271 def: "A naphthyridine that has formula C8H6N2." [] synonym: "1,8-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,8-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "c1cnc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FLBAYUMRQUHISI-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "napy" RELATED [IUPAC:] xref: Beilstein:109347 "Beilstein Registry Number" xref: ChemIDplus:254-60-4 "CAS Registry Number" xref: Gmelin:27124 "Gmelin Registry Number" xref: NIST Chemistry WebBook:254-60-4 "CAS Registry Number" is_a: CHEBI:36624 ! naphthyridine [Term] id: CHEBI:36629 name: 2,7-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "2,7-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc2ccncc2cn1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2/c1-3-9-5-8-6-10-4-2-7(1)8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCMMECMKVPHMDE-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:109228 "Beilstein Registry Number" xref: ChemIDplus:253-45-2 "CAS Registry Number" xref: NIST Chemistry WebBook:253-45-2 "CAS Registry Number" is_a: CHEBI:36624 ! naphthyridine [Term] id: CHEBI:3663 name: cholesteryl palmitate def: "A cholesterol ester that has formula C43H76O2." [] synonym: "(3beta)-cholest-5-en-3-ol hexadecanoate" RELATED [NIST Chemistry WebBook:] synonym: "(3beta)-cholest-5-en-3-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C43H76O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cholesterol palmitate" RELATED [NIST Chemistry WebBook:] synonym: "cholesteryl hexadecanoate" RELATED [ChemIDplus:] synonym: "Cholesteryl palmitate" EXACT [KEGG COMPOUND:] synonym: "hexadecanoic acid, cholesteryl ester" RELATED [ChemIDplus:] synonym: "InChI=1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBJQPKLGPMQWBU-JADYGXMDBF" RELATED InChIKey [ChEBI:] xref: Beilstein:2342867 "Beilstein Registry Number" xref: ChemIDplus:601-34-3 "CAS Registry Number" xref: KEGG COMPOUND:601-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C11251 "KEGG COMPOUND" xref: LIPID MAPS:LMST01020005 "LIPID MAPS instance" xref: NIST Chemistry WebBook:601-34-3 "CAS Registry Number" is_a: CHEBI:17002 ! cholesterol ester [Term] id: CHEBI:36630 name: 2,6-naphthyridine def: "A naphthyridine that has formula C8H6N2." [] synonym: "2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc2cnccc2cn1" RELATED SMILES [ChEBI:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSNMISUJOQAFRR-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:606137 "Beilstein Registry Number" xref: ChemIDplus:253-50-9 "CAS Registry Number" xref: Gmelin:1043067 "Gmelin Registry Number" xref: NIST Chemistry WebBook:253-50-9 "CAS Registry Number" is_a: CHEBI:36624 ! naphthyridine [Term] id: CHEBI:36631 name: acyclic carboxylic anhydride synonym: "acyclic carboxylic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "acyclic carboxylic anhydride" EXACT [ChEBI:] synonym: "acyclic carboxylic anhydrides" RELATED [ChEBI:] is_a: CHEBI:35873 ! carboxylic anhydride is_a: CHEBI:36608 ! acyclic acid anhydride [Term] id: CHEBI:36632 name: o-toluic acid alt_id: CHEBI:10610 alt_id: CHEBI:19782 alt_id: CHEBI:288167 def: "A methylbenzoic acid that has formula C8H8O2." [] synonym: "2-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-toluic acid" RELATED [ChEBI:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWLPBLYKEWSWPD-BGGKNDAXCE" RELATED InChIKey [ChEBI:] synonym: "o-Toluic Acid" EXACT [KEGG COMPOUND:] synonym: "o-Toluylic acid" RELATED [ChEBI:] synonym: "Orthotoluic acid" RELATED [ChEBI:] xref: Beilstein:1072103 "Beilstein Registry Number" xref: ChemIDplus:118-90-1 "CAS Registry Number" xref: KEGG COMPOUND:118-90-1 "CAS Registry Number" xref: KEGG COMPOUND:C07215 "KEGG COMPOUND" xref: NIST Chemistry WebBook:118-90-1 "CAS Registry Number" is_a: CHEBI:25280 ! methylbenzoic acid relationship: is_conjugate_acid_of CHEBI:28872 ! o-toluate [Term] id: CHEBI:36633 name: acetic benzoic anhydride def: "An acyclic carboxylic anhydride that has formula C9H8O3." [] synonym: "acetic benzoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBNMPMLFONTPO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2357699 "Beilstein Registry Number" is_a: CHEBI:36631 ! acyclic carboxylic anhydride [Term] id: CHEBI:36634 name: alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22083 alt_id: CHEBI:9789 is_a: CHEBI:24121 ! fucosyl oligoglycosylceramide is_a: CHEBI:36642 ! glycohexaosylceramide [Term] id: CHEBI:36635 name: p-toluic acid alt_id: CHEBI:125715 alt_id: CHEBI:20482 alt_id: CHEBI:47121 alt_id: CHEBI:9623 def: "A methylbenzoic acid that has formula C8H8O2." [] synonym: "4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "4-Toluic acid" RELATED [ChemIDplus:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Crithminic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LPNBBFKOUUSUDB-BGGKNDAXCX" RELATED InChIKey [ChEBI:] synonym: "p-Carboxytoluene" RELATED [ChemIDplus:] synonym: "p-Methylbenzoic acid" RELATED [ChemIDplus:] synonym: "p-Toluic acid" EXACT [KEGG COMPOUND:] synonym: "p-Toluylic acid" RELATED [ChemIDplus:] synonym: "para-Toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "Toluenecarboxylic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:507600 "Beilstein Registry Number" xref: ChemIDplus:99-94-5 "CAS Registry Number" xref: KEGG COMPOUND:99-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C01454 "KEGG COMPOUND" xref: NIST Chemistry WebBook:99-94-5 "CAS Registry Number" is_a: CHEBI:25280 ! methylbenzoic acid relationship: is_conjugate_acid_of CHEBI:28856 ! p-toluate [Term] id: CHEBI:36636 name: 1H-benzimidazole-2-carbaldehyde def: "A benzimidazolecarbaldehyde that has formula C8H6N2O." [] synonym: "1H-benzimidazole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-benzimidazole-2-carboxaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "C8H6N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQOSJWYZDQIMGM-BGGKNDAXCX" RELATED InChIKey [ChEBI:] xref: Beilstein:118915 "Beilstein Registry Number" xref: ChemIDplus:3314-30-5 "CAS Registry Number" is_a: CHEBI:38400 ! benzimidazolecarbaldehyde [Term] id: CHEBI:36638 name: fucosyl glycosphingolipid is_a: CHEBI:25513 ! neutral glycosphingolipid [Term] id: CHEBI:36639 name: 2H-benzimidazole def: "A benzimidazole that has formula C7H6N2." [] synonym: "2H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1N=c2ccccc2=N1" RELATED SMILES [ChEBI:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLMVLMCSXDIGSW-UHFFFAOYAL" RELATED InChIKey [ChEBI:] is_a: CHEBI:36622 ! benzimidazole relationship: is_tautomer_of CHEBI:36623 ! 4H-benzimidazole relationship: is_tautomer_of CHEBI:36641 ! 3aH-benzimidazole relationship: is_tautomer_of CHEBI:41275 ! 1H-benzimidazole [Term] id: CHEBI:36640 name: glycoheptaosylceramide is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:36641 name: 3aH-benzimidazole def: "A benzimidazole that has formula C7H6N2." [] synonym: "3aH-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1=CC2N=CN=C2C=C1" RELATED SMILES [ChEBI:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRKAZVNMMPXRKG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36622 ! benzimidazole relationship: is_tautomer_of CHEBI:36623 ! 4H-benzimidazole relationship: is_tautomer_of CHEBI:36639 ! 2H-benzimidazole relationship: is_tautomer_of CHEBI:41275 ! 1H-benzimidazole [Term] id: CHEBI:36642 name: glycohexaosylceramide is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:36643 name: glycononaosylceramide is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:36644 name: glycooctaosylceramide is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:36645 name: 2H-quinolizine def: "A quinolizine that has formula C9H9N." [] synonym: "2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CN2C=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MHBPDRSACQBQET-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:36620 ! quinolizine relationship: is_tautomer_of CHEBI:36618 ! 4H-quinolizine relationship: is_tautomer_of CHEBI:36619 ! 9aH-quinolizine [Term] id: CHEBI:36646 name: quinolizinylium def: "A quinolizine that has formula C9H8N." [] synonym: "2,5-didehydro-2H-quinolizin-5-ium" RELATED [IUPAC:] synonym: "4a-azonianaphthalene" RELATED [IUPAC:] synonym: "5lambda(5)-quinolizin-5-ylium" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc[n+]2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "C9H8N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUOHRXPYGSKUGT-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "quinolizinium" RELATED [IUPAC:] xref: Beilstein:1423269 "Beilstein Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38063 ! quinolizines is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:36647 name: 2,3-dihydroxy-p-cumate alt_id: CHEBI:11425 alt_id: CHEBI:19318 def: "A dihydroxybenzoate that has formula C10H11O4." [] synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoate" RELATED [ChEBI:] synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxy-4-isopropylbenzoate" RELATED [ChEBI:] synonym: "4-isopropyl-o-pyrocatechuate" RELATED [ChEBI:] synonym: "C10H11O4" RELATED FORMULA [UM-BBD:] synonym: "CC(C)c1ccc(C([O-])=O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1/fC10H11O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHDLAGPONFNQMZ-LQGGMGLACQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06580 "KEGG COMPOUND" xref: UM-BBD:c0380 "UM-BBD compID" is_a: CHEBI:36084 ! dihydroxybenzoate relationship: has_functional_parent CHEBI:25822 ! p-cumate relationship: is_conjugate_base_of CHEBI:16725 ! 2,3-dihydroxy-p-cumic acid [Term] id: CHEBI:36648 name: 3-ethoxybenzoate def: "An ethoxybenzoate that has formula C9H9O3." [] synonym: "3-ethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethoxybenzoate" EXACT [KEGG COMPOUND:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTFQMPQJMDEWKJ-IXJKMYCHCP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02363 "KEGG COMPOUND" is_a: CHEBI:23983 ! ethoxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:27990 ! 3-ethoxybenzoic acid [Term] id: CHEBI:36649 name: tellurium hydride synonym: "hydrides of tellurium" RELATED [ChEBI:] synonym: "tellurium hydride" EXACT [ChEBI:] synonym: "tellurium hydrides" RELATED [ChEBI:] is_a: CHEBI:33305 ! tellurium molecular entity is_a: CHEBI:36902 ! chalcogen hydride [Term] id: CHEBI:36651 name: tellurium coordination entity synonym: "tellurium coordination compounds" RELATED [ChEBI:] synonym: "tellurium coordination entities" RELATED [ChEBI:] synonym: "tellurium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33305 ! tellurium molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:36652 name: organotellurium compound synonym: "organotellurium compound" EXACT [ChEBI:] synonym: "organotellurium compounds" RELATED [ChEBI:] is_a: CHEBI:33305 ! tellurium molecular entity [Term] id: CHEBI:36653 name: 1H-pyrrolizine def: "A pyrrolizine that has formula C7H7N." [] synonym: "1H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=Cn2cccc12" RELATED SMILES [ChEBI:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ODMMNALOCMNQJZ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] is_a: CHEBI:36672 ! pyrrolizine relationship: is_tautomer_of CHEBI:36673 ! 3H-pyrrolizine [Term] id: CHEBI:36654 name: 2,3-dihydroxybenzoate alt_id: CHEBI:11427 alt_id: CHEBI:19319 def: "A dihydroxybenzoate that has formula C7H5O4." [] synonym: "2,3-Dihydroxybenzoate" EXACT [KEGG COMPOUND:] synonym: "2,3-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrocatechuate" RELATED [ChEBI:] synonym: "3-hydroxysalicylate" RELATED [ChEBI:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "catechol-3-carboxylate" RELATED [ChEBI:] synonym: "InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLDQAMYCGOIJDV-HNGYCTMICT" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(C([O-])=O)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:3666805 "Beilstein Registry Number" xref: ChEBI:C00196 "KEGG COMPOUND" xref: ChEBI:c0056 "UM-BBD compID" is_a: CHEBI:36084 ! dihydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:18026 ! 2,3-dihydroxybenzoic acid [Term] id: CHEBI:36655 name: glyoxylate alt_id: CHEBI:14368 alt_id: CHEBI:24420 alt_id: CHEBI:35977 alt_id: CHEBI:613702 def: "The conjugate base of glyoxylic acid." [] synonym: "[H]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C2HO3" RELATED FORMULA [ChEBI:] synonym: "Glyoxylat" RELATED [ChEBI:] synonym: "InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1/fC2HO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHLFWLYXYJOTON-QHMVYQFOCT" RELATED InChIKey [ChEBI:] synonym: "oxoacetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3903641 "Beilstein Registry Number" xref: Gmelin:323497 "Gmelin Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:16891 ! glyoxylic acid [Term] id: CHEBI:36656 name: phenylglyoxylate alt_id: CHEBI:13885 alt_id: CHEBI:14783 alt_id: CHEBI:25991 def: "A glyoxylate that has formula C8H5O3." [] synonym: "[O-]C(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1/fC8H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FAQJJMHZNSSFSM-GQYRMFLKCR" RELATED InChIKey [ChEBI:] synonym: "oxo(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3904908 "Beilstein Registry Number" xref: Gmelin:328162 "Gmelin Registry Number" is_a: CHEBI:51704 ! glyoxylates relationship: has_functional_parent CHEBI:36655 ! glyoxylate relationship: is_conjugate_base_of CHEBI:18280 ! phenylglyoxylic acid [Term] id: CHEBI:36657 name: formic anhydride def: "An acyclic carboxylic anhydride that has formula C2H2O3." [] synonym: "[H]C(=O)OC([H])=O" RELATED SMILES [ChEBI:] synonym: "C2H2O3" RELATED FORMULA [ChEBI:] synonym: "formic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "formic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H2O3/c3-1-5-2-4/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGGRCVDNFAQIKO-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:1901016 "Beilstein Registry Number" xref: Gmelin:1041427 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1558-67-4 "CAS Registry Number" is_a: CHEBI:36631 ! acyclic carboxylic anhydride [Term] id: CHEBI:36658 name: 6-methylsalicylate alt_id: CHEBI:12224 alt_id: CHEBI:19648 synonym: "2,6-cresotate" RELATED [ChEBI:] synonym: "2-hydroxy-6-methylbenzoate" RELATED [ChEBI:] synonym: "2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy-o-toluate" RELATED [ChEBI:] synonym: "6-Methyl 2-hydroxybenzenecarboxylate" RELATED [KEGG COMPOUND:] synonym: "6-Methylsalicylate" EXACT [KEGG COMPOUND:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCJMNOSIAGSZBM-QAWVUHKJCH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30762 ! salicylate relationship: is_conjugate_base_of CHEBI:17637 ! 6-methylsalicylic acid [Term] id: CHEBI:36659 name: 3-(4-hydroxyphenyl)lactate alt_id: CHEBI:11726 alt_id: CHEBI:19932 alt_id: CHEBI:606552 synonym: "3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/fC9H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVGVDSSUAVXRDY-MKEBJEERCU" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "p-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:] xref: ChEBI:C03672 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 ! lactate relationship: is_conjugate_base_of CHEBI:17385 ! 3-(4-hydroxyphenyl)lactic acid [Term] id: CHEBI:36660 name: elemental tellurium is_a: CHEBI:33305 ! tellurium molecular entity [Term] id: CHEBI:36661 name: tetrahydroxocadmiate(2-) def: "A cadmium coordination entity that has formula CdH4O4." [] synonym: "[Cd(OH)4](2-)" RELATED [MolBase:] synonym: "Cd(OH)4(2-)" RELATED [IUPAC:] synonym: "CdH4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cd.4H2O/h;4*1H2/q+2;;;;/p-4/fCd.4HO/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLIFGSXXRIUNGJ-DTFVDXAXCA" RELATED InChIKey [ChEBI:] synonym: "O[Cd--](O)(O)O" RELATED SMILES [ChEBI:] synonym: "tetrahydroxidocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:323665 "Gmelin Registry Number" xref: MolBase:142 "MolBase" is_a: CHEBI:36565 ! cadmium coordination entity [Term] id: CHEBI:36662 name: 4,4'-dinitro-trans-stilbene-2,2'-disulfonic acid def: "A 4,4'-dinitrostilbene-2,2'-disulfonic acid that has formula C14H10N2O10S2." [] synonym: "2,2'-(E)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-dinitro-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+/f/h21,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=UETHPMGVZHBAFB-YIUUCWJVDT" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C\\c1ccc(cc1S(O)(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2956867 "Beilstein Registry Number" is_a: CHEBI:34663 ! 4,4'-dinitrostilbene-2,2'-disulfonic acid [Term] id: CHEBI:36663 name: 4,4'-dinitro-cis-stilbene-2,2'-disulfonic acid def: "A 4,4'-dinitrostilbene-2,2'-disulfonic acid that has formula C14H10N2O10S2." [] synonym: "2,2'-(Z)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-dinitro-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1-/f/h21,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=UETHPMGVZHBAFB-VERGBYTKDH" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C/c1ccc(cc1S(O)(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2956866 "Beilstein Registry Number" is_a: CHEBI:34663 ! 4,4'-dinitrostilbene-2,2'-disulfonic acid [Term] id: CHEBI:36664 name: stilben-4-ol synonym: "4-(2-phenylethenyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-phenylvinyl)phenol" RELATED [IUPAC:] synonym: "4-hydroxystilbene" RELATED [ChemIDplus:] synonym: "[H]C(=C([H])c1ccc(O)cc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=QVLMUEOXQBUPAH-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "stilben-4-ol" EXACT [ChemIDplus:] xref: Beilstein:2208345 "Beilstein Registry Number" xref: ChemIDplus:3839-46-1 "CAS Registry Number" xref: Gmelin:1405160 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:26775 ! stilbene [Term] id: CHEBI:36665 name: 3-(6-hydroxyindol-3-yl)lactic acid synonym: "2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(6-hydroxyindol-3-yl)lactic acid" EXACT [ChEBI:] synonym: "6-hydroxyindole-3-lactic acid" RELATED [ChEBI:] synonym: "6-hydroxyindolelactic acid" RELATED [ChEBI:] synonym: "C11H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXYTCLWWRPFPW-YAQRNVERCP" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:27524 ! 3-(6-hydroxyindol-3-yl)lactate [Term] id: CHEBI:36666 name: cis-stilben-4-ol def: "A stilben-4-ol that has formula C14H12O." [] synonym: "4-[(Z)-2-phenylethenyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(Z)-2-phenylvinyl]phenol" RELATED [IUPAC:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=QVLMUEOXQBUPAH-SREVYHEPBS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3197613 "Beilstein Registry Number" is_a: CHEBI:36664 ! stilben-4-ol relationship: has_parent_hydride CHEBI:36008 ! cis-stilbene [Term] id: CHEBI:36667 name: tetrachlorocadmiate(2-) def: "A cadmium coordination entity that has formula CdCl4." [] synonym: "[CdCl4](2-)" RELATED [MolBase:] synonym: "CdCl4" RELATED FORMULA [ChEBI:] synonym: "CdCl4(2-)" RELATED [IUPAC:] synonym: "Cl[Cd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cd.4ClH/h;4*1H/q+2;;;;/p-4/fCd.4Cl/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLQCOXCFFXPODG-QSCAYQTQCS" RELATED InChIKey [ChEBI:] synonym: "tetrachloridocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2439 "Gmelin Registry Number" xref: MolBase:134 "MolBase" is_a: CHEBI:36565 ! cadmium coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:36668 name: aluminium coordination entity synonym: "aluminium coordination compounds" RELATED [ChEBI:] synonym: "aluminium coordination entities" RELATED [ChEBI:] synonym: "aluminium coordination entity" EXACT [ChEBI:] synonym: "aluminum coordination compounds" RELATED [ChEBI:] is_a: CHEBI:33620 ! aluminium molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:36669 name: 1H-indazole alt_id: CHEBI:242564 def: "An indazole that has formula C7H6N2." [] synonym: "1,2-diazaindene" RELATED [ChemIDplus:] synonym: "1H-benzopyrazole" RELATED [NIST Chemistry WebBook:] synonym: "1H-indazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-azaindole" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2[nH]ncc2c1" RELATED SMILES [ChEBI:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAXOFTOLAUCFNW-BGGKNDAXCM" RELATED InChIKey [ChEBI:] synonym: "indazole" RELATED [ChemIDplus:] xref: ChemIDplus:271-44-3 "CAS Registry Number" xref: NIST Chemistry WebBook:271-44-3 "CAS Registry Number" is_a: CHEBI:36671 ! indazole relationship: is_tautomer_of CHEBI:36670 ! 2H-indazole [Term] id: CHEBI:36670 name: 2H-indazole def: "An indazole that has formula C7H6N2." [] synonym: "2H-indazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc2n[nH]cc2c1" RELATED SMILES [ChEBI:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAXOFTOLAUCFNW-FZOZFQFYCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36671 ! indazole relationship: is_tautomer_of CHEBI:36669 ! 1H-indazole [Term] id: CHEBI:36671 name: indazole synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "indazole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:38769 ! indazoles [Term] id: CHEBI:36672 name: pyrrolizine synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "pyrrolizine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38522 ! pyrrolizines [Term] id: CHEBI:36673 name: 3H-pyrrolizine def: "A pyrrolizine that has formula C7H7N." [] synonym: "3H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=Cc2cccn12" RELATED SMILES [ChEBI:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HHONATOJHSQDPZ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] is_a: CHEBI:36672 ! pyrrolizine relationship: is_tautomer_of CHEBI:36653 ! 1H-pyrrolizine [Term] id: CHEBI:36674 name: phenazine alt_id: CHEBI:295525 def: "A heteranthrene that has formula C12H8N2." [] synonym: "9,10-diazaanthracene" RELATED [ChemIDplus:] synonym: "acridizine" RELATED [ChemIDplus:] synonym: "azophenylene" RELATED [NIST Chemistry WebBook:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ccccc3nc2c1" RELATED SMILES [ChEBI:] synonym: "dibenzo-p-diazine" RELATED [NIST Chemistry WebBook:] synonym: "dibenzoparadiazine" RELATED [ChemIDplus:] synonym: "dibenzopyrazine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCNDJXKNXGMECE-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "phenazine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:126500 "Beilstein Registry Number" xref: ChemIDplus:92-82-0 "CAS Registry Number" xref: Gmelin:201469 "Gmelin Registry Number" xref: NIST Chemistry WebBook:92-82-0 "CAS Registry Number" is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:36680 ! heteranthrene is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:39201 ! phenazines is_a: CHEBI:50893 ! azaarene [Term] id: CHEBI:36676 name: 1H-benzo[de]isoquinoline def: "A benzo[de]isoquinoline that has formula C12H9N." [] synonym: "1H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1N=Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVGHEZGKZFPGKK-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:6844162 "Beilstein Registry Number" is_a: CHEBI:36677 ! benzo[de]isoquinoline relationship: is_tautomer_of CHEBI:36678 ! 4H-benzo[de]isoquinoline relationship: is_tautomer_of CHEBI:36679 ! 6H-benzo[de]isoquinoline [Term] id: CHEBI:36677 name: benzo[de]isoquinoline synonym: "benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:39200 ! benzoisoquinoline [Term] id: CHEBI:36678 name: 4H-benzo[de]isoquinoline def: "A benzo[de]isoquinoline that has formula C12H9N." [] synonym: "4H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3cncc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SFMHAJFQKXJPDP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] is_a: CHEBI:36677 ! benzo[de]isoquinoline relationship: is_tautomer_of CHEBI:36676 ! 1H-benzo[de]isoquinoline relationship: is_tautomer_of CHEBI:36679 ! 6H-benzo[de]isoquinoline [Term] id: CHEBI:36679 name: 6H-benzo[de]isoquinoline def: "A benzo[de]isoquinoline that has formula C12H9N." [] synonym: "6H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cncc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-3,5-8H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LCUJKHVOYDSFCY-UHFFFAOYAT" RELATED InChIKey [ChEBI:] is_a: CHEBI:36677 ! benzo[de]isoquinoline relationship: is_tautomer_of CHEBI:36676 ! 1H-benzo[de]isoquinoline relationship: is_tautomer_of CHEBI:36678 ! 4H-benzo[de]isoquinoline [Term] id: CHEBI:36680 name: heteranthrene def: "Heterotricyclic compounds containing two benzene rings fused to a 1,4-diheterabenzene in which the heteroatoms are the same." [] synonym: "heteranthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "heteranthrenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:36682 name: polychlorinated dibenzodioxine is_a: CHEBI:23825 ! dibenzodioxine is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:36683 name: organochlorine compound def: "An organochlorine compound is a compound containing at least one carbon-chlorine bond." [] synonym: "chloroorganic compounds" RELATED [ChEBI:] synonym: "chlororganische Verbindungen" RELATED [ChEBI:] synonym: "organochlorine compound" EXACT [ChEBI:] synonym: "organochlorine compounds" RELATED [ChEBI:] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:36684 ! organohalogen compound [Term] id: CHEBI:36684 name: organohalogen compound def: "A compound containing at least one carbon-halogen bond." [] synonym: "organohalogen compounds" RELATED [ChEBI:] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:37578 ! halide [Term] id: CHEBI:36685 name: chlorocarboxylic acid def: "A carboxylic acid containing at least one chloro group." [] synonym: "chlorocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:36686 name: chloroarene def: "A compound derived from an arene by replacing a hydrogen atom with a chlorine atom." [] synonym: "aryl chloride" RELATED [ChEBI:] synonym: "aryl chlorides" RELATED [ChEBI:] synonym: "chloroarenes" RELATED [ChEBI:] is_a: CHEBI:23115 ! chlorohydrocarbon is_a: CHEBI:50887 ! haloarene [Term] id: CHEBI:36687 name: acyl chloride def: "A compound consisting of an acyl group bonded to chlorine." [] synonym: "acid chloride" RELATED [ChEBI:] synonym: "acyl chlorides" RELATED [ChEBI:] is_a: CHEBI:37579 ! acyl halide [Term] id: CHEBI:36688 name: heterotricyclic compound synonym: "heterotricyclic compound" EXACT [ChEBI:] synonym: "heterotricyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "heterotricyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33671 ! heteropolycyclic compound [Term] id: CHEBI:36690 name: imidazo[2,1-i]purine synonym: "C7H5N5" RELATED FORMULA [ChEBI:] synonym: "imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:39202 ! imidazopurine [Term] id: CHEBI:36691 name: cis-doxepin alt_id: CHEBI:270099 def: "A doxepin that has formula C19H21NO." [] synonym: "(3Z)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1\\c2ccccc2COc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=ODQWQRRAPPTVAG-BOPFTXTBBO" RELATED InChIKey [ChEBI:] xref: Beilstein:5056048 "Beilstein Registry Number" is_a: CHEBI:4710 ! doxepin [Term] id: CHEBI:36692 name: trans-doxepin alt_id: CHEBI:166012 def: "A doxepin that has formula C19H21NO." [] synonym: "(3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1/c2ccccc2COc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=ODQWQRRAPPTVAG-GZTJUZNOBO" RELATED InChIKey [ChEBI:] xref: Beilstein:4235023 "Beilstein Registry Number" is_a: CHEBI:4710 ! doxepin [Term] id: CHEBI:36693 name: 1,3-dichlorobenzene alt_id: CHEBI:167627 def: "A dichlorobenzene that has formula C6H4Cl2." [] synonym: "1,3-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPQOPVIELGIULI-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "m-dichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-phenylene dichloride" RELATED [NIST Chemistry WebBook:] synonym: "meta-dichlorobenzene" RELATED [ChemIDplus:] synonym: "metadichlorobenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:956618 "Beilstein Registry Number" xref: ChemIDplus:541-73-1 "CAS Registry Number" xref: Gmelin:142106 "Gmelin Registry Number" xref: NIST Chemistry WebBook:541-73-1 "CAS Registry Number" is_a: CHEBI:23697 ! dichlorobenzene [Term] id: CHEBI:36695 name: phosphonosphingolipid is_a: CHEBI:26739 ! sphingolipid is_a: CHEBI:36568 ! phosphonolipid [Term] id: CHEBI:36696 name: 1,2,3,5-tetrachlorobenzene alt_id: CHEBI:167275 def: "A tetrachlorobenzene that has formula C6H2Cl4." [] synonym: "1,2,3,5-Tetrachlorbenzol" RELATED [ChEBI:] synonym: "1,2,3,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZYNWJQFTJXIRN-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1618864 "Beilstein Registry Number" xref: ChemIDplus:634-90-2 "CAS Registry Number" xref: Gmelin:2380319 "Gmelin Registry Number" xref: NIST Chemistry WebBook:634-90-2 "CAS Registry Number" is_a: CHEBI:26888 ! tetrachlorobenzene [Term] id: CHEBI:36697 name: 1,2,4,5-tetrachlorobenzene alt_id: CHEBI:167222 def: "A tetrachlorobenzene that has formula C6H2Cl4." [] synonym: "1,2,4,5-Tetrachlorbenzol" RELATED [ChemIDplus:] synonym: "1,2,4,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JHBKHLUZVFWLAG-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "s-tetrachlorobenzene" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1618315 "Beilstein Registry Number" xref: ChemIDplus:95-94-3 "CAS Registry Number" xref: Gmelin:1925561 "Gmelin Registry Number" xref: NIST Chemistry WebBook:95-94-3 "CAS Registry Number" is_a: CHEBI:26888 ! tetrachlorobenzene [Term] id: CHEBI:36699 name: corticosteroid hormone def: "Any of a class of steroid hormones that are produced in the adrenal cortex." [] synonym: "adrenal cortex hormones" RELATED [ChEBI:] synonym: "corticosteroid hormones" RELATED [ChEBI:] is_a: CHEBI:26764 ! steroid hormone is_a: CHEBI:50858 ! corticosteroid [Term] id: CHEBI:367 name: (+)-alpha-phellandrene def: "An alpha-phellandrene that has formula C10H16." [] synonym: "(4S)-p-mentha-1(6),2-diene" RELATED [IUPAC:] synonym: "(4S)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [IUPAC:] synonym: "(S)-(+)-alpha-Phellandrene" RELATED [KEGG COMPOUND:] synonym: "[H][C@]1(CC=C(C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGLDWXZKYODSOB-JTQLQIEIBF" RELATED InChIKey [ChEBI:] xref: Beilstein:3194394 "Beilstein Registry Number" xref: Beilstein:5239644 "Beilstein Registry Number" xref: KEGG COMPOUND:2243-33-6 "CAS Registry Number" xref: KEGG COMPOUND:C11391 "KEGG COMPOUND" is_a: CHEBI:50035 ! alpha-phellandrene relationship: is_enantiomer_of CHEBI:301 ! (-)-alpha-phellandrene [Term] id: CHEBI:36700 name: phosphocholine synonym: "phosphocholines" RELATED [ChEBI:] is_a: CHEBI:23213 ! choline ester is_a: CHEBI:23217 ! cholines is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36701 name: 1-thio-sn-glycero-3-phosphocholine is_a: CHEBI:36313 ! glycerophosphocholine [Term] id: CHEBI:36702 name: 2-acyl-1-alkyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11498 alt_id: CHEBI:19008 alt_id: CHEBI:19436 synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 ! glycerophosphocholine relationship: is_conjugate_acid_of CHEBI:58666 ! 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine [Term] id: CHEBI:36703 name: tetrachloro-1,4-benzoquinone alt_id: CHEBI:420990 synonym: "2,3,5,6-Tetrachlor-1,4-benzochinon" RELATED [ChEBI:] synonym: "2,3,5,6-tetrachloro-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetrachloro-2,5-cyclohexadiene-1,4-dione" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachloro-p-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachlorobenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-chloranil" RELATED [NIST Chemistry WebBook:] synonym: "C6Cl4O2" RELATED FORMULA [ChEBI:] synonym: "chloranil" RELATED [ChemIDplus:] synonym: "ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11" RELATED InChI [ChEBI:] synonym: "InChIKey=UGNWTBMOAKPKBL-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "tetrachloro-1,4-benzoquinone" EXACT [NIST Chemistry WebBook:] synonym: "tetrachloro-p-benzoquinone" RELATED [ChemIDplus:] synonym: "tetrachlorobenzoquinone" RELATED [ChemIDplus:] synonym: "tetrachloroparabenzoquinone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:393006 "Beilstein Registry Number" xref: ChemIDplus:118-75-2 "CAS Registry Number" xref: Gmelin:50924 "Gmelin Registry Number" xref: NIST Chemistry WebBook:118-75-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16509 ! 1,4-benzoquinone [Term] id: CHEBI:36704 name: imiquimod alt_id: CHEBI:350908 def: "An imidazoquinoline that has formula C14H16N4." [] synonym: "1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine" RELATED [IUPAC:] synonym: "4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline" RELATED [ChemIDplus:] synonym: "C14H16N4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)Cn1cnc2c(N)nc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "Imiquimod" EXACT [ChemIDplus:] synonym: "InChI=1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)/f/h15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUYETYNHWVLEO-YHSKDTNECT" RELATED InChIKey [ChEBI:] synonym: "R 837" RELATED [ChemIDplus:] xref: Beilstein:7710060 "Beilstein Registry Number" xref: ChemIDplus:99011-02-6 "CAS Registry Number" is_a: CHEBI:38776 ! imidazoquinoline relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:36710 ! interferon inducer [Term] id: CHEBI:36706 name: resiquimod alt_id: CHEBI:440939 def: "An imidazoquinoline that has formula C17H22N4O2." [] synonym: "1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N4O2" RELATED FORMULA [ChEBI:] synonym: "CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)/f/h18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BXNMTOQRYBFHNZ-DZQCGVKKCS" RELATED InChIKey [ChEBI:] synonym: "R 848" RELATED [ChemIDplus:] synonym: "R-848" RELATED [ChemIDplus:] synonym: "Resiquimod" EXACT [ChemIDplus:] xref: Beilstein:9792901 "Beilstein Registry Number" xref: ChemIDplus:144875-48-9 "CAS Registry Number" is_a: CHEBI:38776 ! imidazoquinoline [Term] id: CHEBI:36707 name: 1-alkyl-2-acetyl-sn-glycero-3-phosphocholine alt_id: CHEBI:11238 alt_id: CHEBI:11496 alt_id: CHEBI:19004 alt_id: CHEBI:19434 alt_id: CHEBI:595 synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:] synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholine" EXACT [UniProt:] synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholines" RELATED [ChEBI:] xref: KEGG COMPOUND:C04598 "KEGG COMPOUND" is_a: CHEBI:36702 ! 2-acyl-1-alkyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:36708 name: 1H-imidazo[4,5-c]quinoline def: "An imidazoquinoline that has formula C10H7N3." [] synonym: "1H-imidazo[4,5-c]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7N3" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ncc1nc[nH]c21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITIRVXDSMXFTPW-NDKGDYFDCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38776 ! imidazoquinoline [Term] id: CHEBI:36709 name: aminoquinoline synonym: "aminoquinoline" EXACT [ChEBI:] synonym: "aminoquinolines" RELATED [ChEBI:] is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:36710 name: interferon inducer def: "An agent that promotes the production and release of interferons." [] synonym: "interferon inducers" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:36711 name: phosphoethanolamine synonym: "phosphoethanolamines" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester relationship: has_functional_parent CHEBI:23981 ! ethanolamines [Term] id: CHEBI:36712 name: 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:12682 alt_id: CHEBI:19010 alt_id: CHEBI:21932 is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:36713 name: 5alpha-androstane-3alpha,17beta-diol alt_id: CHEBI:318595 def: "An androstane-3alpha,17beta-diol that has formula C19H32O2." [] synonym: "(3alpha,5alpha,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha,17beta-dihydroxy-5alpha-androstane" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "hombreol" RELATED [ChemIDplus:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-KHOSGYARBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1852-53-5 "CAS Registry Number" xref: ChemIDplus:2694353 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020052 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1852-53-5 "CAS Registry Number" is_a: CHEBI:18011 ! androstane-3alpha,17beta-diol [Term] id: CHEBI:36714 name: 5beta-androstane-3alpha,17beta-diol alt_id: CHEBI:542366 def: "An androstane-3alpha,17beta-diol that has formula C19H32O2." [] synonym: "(3alpha,5beta,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha,17beta-dihydroxyetiocholane" RELATED [NIST Chemistry WebBook:] synonym: "5beta-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-GCXXXECGBX" RELATED InChIKey [ChEBI:] xref: Beilstein:2559485 "Beilstein Registry Number" xref: ChemIDplus:1851-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1851-23-6 "CAS Registry Number" is_a: CHEBI:18011 ! androstane-3alpha,17beta-diol [Term] id: CHEBI:36715 name: 5beta-androstane-3beta,17beta-diol def: "An androstane-3,17-diol that has formula C19H32O2." [] synonym: "(3beta,5beta,17beta)-androstane-3,17-diol" RELATED [ChemIDplus:] synonym: "5beta-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-VXZRPZIYBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2559486 "Beilstein Registry Number" xref: ChemIDplus:6038-31-9 "CAS Registry Number" is_a: CHEBI:27727 ! androstane-3,17-diol is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid [Term] id: CHEBI:36716 name: 3-chlorobiphenyl def: "A monochlorobiphenyl that has formula C12H9Cl." [] synonym: "3-Chlorbiphenyl" RELATED [ChEBI:] synonym: "3-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chlorobiphenyl" EXACT [ChemIDplus:] synonym: "3-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "3-monochloro-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "3-monochlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H9Cl" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMWSKOLWZZWHPL-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "m-chlorobiphenyl" RELATED [ChemIDplus:] xref: Beilstein:1863135 "Beilstein Registry Number" xref: ChemIDplus:2051-61-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2051-61-8 "CAS Registry Number" is_a: CHEBI:36717 ! monochlorobiphenyl [Term] id: CHEBI:367163 name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-\{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate alt_id: CHEBI:39487 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47790 ! furofuran [Term] id: CHEBI:36717 name: monochlorobiphenyl synonym: "C12H9Cl" RELATED FORMULA [ChEBI:] synonym: "chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorobiphenyl" RELATED [ChemIDplus:] synonym: "chlorodiphenyl" RELATED [ChemIDplus:] synonym: "diphenylchloride" RELATED [ChemIDplus:] synonym: "monochlorobiphenyl" EXACT [ChemIDplus:] xref: ChemIDplus:27323-18-8 "CAS Registry Number" is_a: CHEBI:35446 ! chlorobiphenyl [Term] id: CHEBI:36718 name: dichlorobiphenyl synonym: "C12H8Cl2" RELATED FORMULA [ChEBI:] synonym: "dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53156 ! polychlorobiphenyl [Term] id: CHEBI:36719 name: trichlorobiphenyl synonym: "C12H7Cl3" RELATED FORMULA [ChEBI:] synonym: "trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53156 ! polychlorobiphenyl [Term] id: CHEBI:36720 name: tetrachlorobiphenyl synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:] synonym: "tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53156 ! polychlorobiphenyl [Term] id: CHEBI:36721 name: pentachlorobiphenyl synonym: "C12H5Cl5" RELATED FORMULA [ChEBI:] synonym: "pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53156 ! polychlorobiphenyl [Term] id: CHEBI:36722 name: hexachlorobiphenyl synonym: "C12H4Cl6" RELATED FORMULA [ChEBI:] synonym: "hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53156 ! polychlorobiphenyl [Term] id: CHEBI:36723 name: (20R)-17,20-dihydroxypregn-4-en-3-one def: "A 17,20-dihydroxypregn-4-en-3-one that has formula C21H32O3." [] synonym: "(20R)-17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17-DHP" RELATED [ChemIDplus:] synonym: "17alpha,20beta-dihydroxypregn-4-en-3-one" RELATED [ChemIDplus:] synonym: "17alpha-hydroxy-20beta-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C21H32O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MASCESDECGBIBB-FSHQYNQFBI" RELATED InChIKey [ChEBI:] xref: Beilstein:3214897 "Beilstein Registry Number" xref: Beilstein:5757713 "Beilstein Registry Number" xref: ChemIDplus:1662-06-2 "CAS Registry Number" is_a: CHEBI:36726 ! 17,20-dihydroxypregn-4-en-3-one [Term] id: CHEBI:36725 name: pregn-4-en-3-one def: "A 3-oxo Delta(4)-steroid that has formula C21H32O." [] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C21H32O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGFEWYXKDFVIQ-NWSAAYAGBY" RELATED InChIKey [ChEBI:] synonym: "pregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2289452 "Beilstein Registry Number" is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:36726 name: 17,20-dihydroxypregn-4-en-3-one synonym: "17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)O" RELATED SMILES [ChEBI:] synonym: "C21H32O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MASCESDECGBIBB-JAKCRWNRBS" RELATED InChIKey [ChEBI:] xref: Beilstein:5083960 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:36727 name: 1-alkyl-2,3-diacylglycerol is_a: CHEBI:35741 ! glycerolipid [Term] id: CHEBI:36728 name: 20-hydroxypregn-4-en-3-one synonym: "20-dihydroprogesterone" RELATED [ChEBI:] synonym: "20-hydroxy-4-pregnen-3-one" RELATED [ChEBI:] synonym: "20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)O" RELATED SMILES [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWBRUCCWZPSBFC-HWSYHKBZBN" RELATED InChIKey [ChEBI:] xref: Beilstein:2335964 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:36729 name: (20R)-20-hydroxypregn-4-en-3-one def: "A 20-hydroxypregn-4-en-3-one that has formula C21H32O2." [] synonym: "(20R)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "20beta-dihydroprogesterone" RELATED [ChEBI:] synonym: "20beta-hydroxy-4-pregnen-3-one" RELATED [ChEBI:] synonym: "20beta-hydroxypregn-4-en-3-one" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWBRUCCWZPSBFC-SJOKZOANBK" RELATED InChIKey [ChEBI:] xref: Beilstein:2220568 "Beilstein Registry Number" xref: Beilstein:5754300 "Beilstein Registry Number" xref: ChemIDplus:145-15-3 "CAS Registry Number" is_a: CHEBI:36728 ! 20-hydroxypregn-4-en-3-one [Term] id: CHEBI:36730 name: hydroxypregnenolone synonym: "C21H32O3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:36731 name: bilene-a def: "A bilene that has formula C19H18N4." [] synonym: "5,10,22,23-tetrahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1)=C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "a-bilene" RELATED [ChEBI:] synonym: "bilene-a" EXACT [JCBN:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLHZOSKFGKRMLF-UHFFFAOYAW" RELATED InChIKey [ChEBI:] is_a: CHEBI:36737 ! bilene [Term] id: CHEBI:36732 name: bilene-b def: "A bilene that has formula C19H18N4." [] synonym: "5,15,22,24-tetrahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(c1ccc(Cc2ccc[nH]2)[nH]1)=C1C=CC(Cc2ccc[nH]2)=N1" RELATED SMILES [ChEBI:] synonym: "b-bilene" RELATED [ChEBI:] synonym: "bilene-b" EXACT [JCBN:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,13,20-22H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AWZAJKCMZKXLPZ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] is_a: CHEBI:36737 ! bilene [Term] id: CHEBI:36733 name: biladiene-ab def: "A biladiene that has formula C19H16N4." [] synonym: "5,23-dihydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(c1ccc([nH]1)C([H])=C1C=CC(Cc2ccc[nH]2)=N1)=C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "a,b-biladiene" RELATED [ChEBI:] synonym: "biladiene-ab" EXACT [JCBN:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,13,21-22H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHQVMRJAPIGWAG-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:36738 ! biladiene [Term] id: CHEBI:36734 name: biladiene-ac def: "A biladiene that has formula C19H16N4." [] synonym: "10,23-dihydro-22H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(c1ccc(Cc2ccc([nH]2)C([H])=C2C=CC=N2)[nH]1)=C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "a,c-biladiene" RELATED [ChEBI:] synonym: "biladiene-ac" EXACT [JCBN:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHFHRSKAUEWHV-UHFFFAOYAE" RELATED InChIKey [ChEBI:] is_a: CHEBI:36738 ! biladiene [Term] id: CHEBI:36735 name: biladienes def: "Compounds based on a biladiene skeleton." [] is_a: CHEBI:25046 ! linear tetrapyrrole [Term] id: CHEBI:36736 name: bilenes is_a: CHEBI:25046 ! linear tetrapyrrole [Term] id: CHEBI:36737 name: bilene synonym: "bilene" EXACT [JCBN:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:36736 ! bilenes [Term] id: CHEBI:36738 name: biladiene synonym: "biladiene" EXACT [JCBN:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:36735 ! biladienes [Term] id: CHEBI:36739 name: fenchane monoterpenoid synonym: "fenchane monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 ! monoterpenoid relationship: has_parent_hydride CHEBI:36611 ! fenchane [Term] id: CHEBI:36740 name: alpha-pinene alt_id: CHEBI:10326 alt_id: CHEBI:22467 alt_id: CHEBI:545050 alt_id: CHEBI:546329 alt_id: CHEBI:565164 def: "A pinene that has formula C10H16." [] synonym: "(+-)-2-pinene" RELATED [UM-BBD:] synonym: "(+-)-alpha-pinene" RELATED [UM-BBD:] synonym: "2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pinene" RELATED [ChemIDplus:] synonym: "acintene A" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CCC2CC1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWFGVWFFZKLTI-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "pin-2(3)-ene" RELATED [UM-BBD:] synonym: "pin-2-ene" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:3194807 "Beilstein Registry Number" xref: ChemIDplus:80-56-8 "CAS Registry Number" xref: KEGG COMPOUND:2437-95-8 "CAS Registry Number" xref: KEGG COMPOUND:80-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C09880 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020063 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102120017 "LIPID MAPS instance" xref: NIST Chemistry WebBook:80-56-8 "CAS Registry Number" xref: UM-BBD:c0634 "UM-BBD compID" is_a: CHEBI:17187 ! pinene [Term] id: CHEBI:36741 name: phycoerythrobilin alt_id: CHEBI:26099 alt_id: CHEBI:26100 is_a: CHEBI:36735 ! biladienes [Term] id: CHEBI:36742 name: p-menthan-3-one alt_id: CHEBI:25188 alt_id: CHEBI:36497 def: "A p-menthane monoterpenoid that has formula C10H18O." [] synonym: "2-isopropyl-5-methylcyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-(isopropyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFLGAXVYCFJBMK-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "p-menthan-3-one" EXACT [IUPAC:] xref: Beilstein:774527 "Beilstein Registry Number" xref: ChemIDplus:10458-14-7 "CAS Registry Number" xref: Gmelin:637156 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10458-14-7 "CAS Registry Number" is_a: CHEBI:25186 ! p-menthane monoterpenoid relationship: has_role CHEBI:27311 ! volatile oils [Term] id: CHEBI:36743 name: germacrene synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "Germacren" RELATED [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene relationship: has_parent_hydride CHEBI:36514 ! germacrane [Term] id: CHEBI:36744 name: guaiane sesquiterpenoid synonym: "guaiane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:36524 ! guaiane [Term] id: CHEBI:36745 name: cedrane sesquiterpenoid synonym: "cedrane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:36530 ! cedrane [Term] id: CHEBI:36746 name: himachalane sesquiterpenoid synonym: "himachalane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:36536 ! himachalane [Term] id: CHEBI:36748 name: mesobiliverdin alt_id: CHEBI:25209 alt_id: CHEBI:25210 synonym: "CCC1=C(C)\\C(NC1=O)=C\\C1=N\\C(=C/c2[nH]c(\\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)\\C(CCC(O)=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQHEXWJGZEPFP-ZQIRQOEFDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:22869 ! bilins [Term] id: CHEBI:36749 name: dipyrrins def: "Compounds containing two pyrrole rings linked through a methine group (-CH=)." [] synonym: "dipyrrins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36316 ! dipyrrole [Term] id: CHEBI:36750 name: (R)-1-pyrroline-5-carboxylic acid def: "The (R)-enantiomer of 1-pyrroline-5-carboxylic acid." [] synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-HWFVJUDGDV" RELATED InChIKey [ChEBI:] xref: Beilstein:8760341 "Beilstein Registry Number" is_a: CHEBI:1372 ! 1-pyrroline-5-carboxylic acid relationship: is_conjugate_acid_of CHEBI:58667 ! (R)-1-pyrroline-5-carboxylate relationship: is_enantiomer_of CHEBI:371 ! (S)-1-pyrroline-5-carboxylic acid [Term] id: CHEBI:36751 name: pyrrole-2-carboxylic acid alt_id: CHEBI:26453 alt_id: CHEBI:586266 alt_id: CHEBI:8684 def: "A pyrrolecarboxylic acid that has formula C5H5NO2." [] synonym: "1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrrolecarboxylic acid" RELATED [ChemIDplus:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WRHZVMBBRYBTKZ-QDQILVOLCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "PCA" RELATED [NIST Chemistry WebBook:] synonym: "Pyrrole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "pyrrole-2-carboxylic acid" EXACT [NIST Chemistry WebBook:] xref: Beilstein:80825 "Beilstein Registry Number" xref: ChemIDplus:634-97-9 "CAS Registry Number" xref: Gmelin:101562 "Gmelin Registry Number" xref: KEGG COMPOUND:C05942 "KEGG COMPOUND" xref: NIST Chemistry WebBook:634-97-9 "CAS Registry Number" is_a: CHEBI:26454 ! pyrrolecarboxylic acid relationship: is_conjugate_acid_of CHEBI:27660 ! pyrrole-2-carboxylate [Term] id: CHEBI:36753 name: eremophilane sesquiterpenoid is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:36521 ! eremophilane [Term] id: CHEBI:36754 name: vetispirane def: "A sesquiterpene that has formula C15H28." [] synonym: "6,10-dimethyl-2-(propan-2-yl)spiro[4.5]decane" EXACT IUPAC_NAME [IUPAC:] synonym: "agarospiran" RELATED [ChEBI:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC2(C1)C(C)CCCC2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HFHBKDQLMMKJAY-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:2426840 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:36755 name: vetispirane sesquiterpenoid is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:36754 ! vetispirane [Term] id: CHEBI:36756 name: farnesane def: "An alkane that has formula C15H32." [] synonym: "2,6,10-trimethyldodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H32" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "Farnesan" RELATED [NIST Chemistry WebBook:] synonym: "farnesane" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFHFHLSMISYUAQ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1719672 "Beilstein Registry Number" xref: ChemIDplus:3891-98-3 "CAS Registry Number" xref: LIPID MAPS:LMPR0103010000 "LIPID MAPS instance" xref: NIST Chemistry WebBook:3891-98-3 "CAS Registry Number" is_a: CHEBI:18310 ! alkane is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:36757 name: farnesane sesquiterpenoid synonym: "farnesane sesquiterpenoid" EXACT [ChEBI:] synonym: "farnesane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:36756 ! farnesane [Term] id: CHEBI:36758 name: apo carotenoid sesquiterpenoid synonym: "apo carotenoid sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid [Term] id: CHEBI:36759 name: geranylfarnesol alt_id: CHEBI:24226 alt_id: CHEBI:24227 is_a: CHEBI:26244 ! prenols is_a: CHEBI:26660 ! sesterterpenoid [Term] id: CHEBI:36760 name: ent-kaurane diterpenoid def: "A diterpenoid compound having an ent-kaurane skeleton." [] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:36540 ! ent-kaurane [Term] id: CHEBI:36761 name: 1-pyrroline-2-carboxylic acid alt_id: CHEBI:10540 alt_id: CHEBI:216985 alt_id: CHEBI:683 def: "The product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond." [] synonym: "1-Pyrroline-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1-Pyrroline-2-carboxylic acid" EXACT [KEGG COMPOUND:] synonym: "3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "delta1-Pyrroline 2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RHTAIKJZSXNELN-QDQILVOLCY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1=NCCC1" RELATED SMILES [ChEBI:] xref: Beilstein:108538 "Beilstein Registry Number" xref: ChemIDplus:2139-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C03564 "KEGG COMPOUND" is_a: CHEBI:19098 ! 1-pyrrolinecarboxylic acid relationship: is_conjugate_acid_of CHEBI:17425 ! 1-pyrroline-2-carboxylate [Term] id: CHEBI:36762 name: abietane diterpenoid synonym: "abietane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:35673 ! abietane [Term] id: CHEBI:36763 name: eta(5)-cyclopentadienyl group synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "eta(5)-C5H5" RELATED [IUPAC:] synonym: "eta(5)-Cp" RELATED [ChEBI:] synonym: "eta(5)-cyclopenta-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:30663 ! cyclopentadienyl group [Term] id: CHEBI:36764 name: eta(1)-cyclopentadienyl group synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "cyclopenta-2,4-dien-1-yl" RELATED [IUPAC:] synonym: "cyclopenta-2,4-dien-1-yl-kappaC(1)" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(1)-cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:30663 ! cyclopentadienyl group is_a: CHEBI:51711 ! eta(1)-cycloalkadienyl group [Term] id: CHEBI:36765 name: gibberellane is_a: CHEBI:35190 ! diterpene relationship: is_enantiomer_of CHEBI:36766 ! ent-gibberellane [Term] id: CHEBI:36766 name: ent-gibberellane is_a: CHEBI:35190 ! diterpene relationship: is_enantiomer_of CHEBI:36765 ! gibberellane [Term] id: CHEBI:36767 name: cyclopentadienide def: "A monocyclic arene that has formula C5H5." [] synonym: "(C5H5)(-)" RELATED [IUPAC:] synonym: "c1cc[cH-]c1" RELATED SMILES [ChEBI:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "Cp(-)" RELATED [ChEBI:] synonym: "cyclopenta-2,4-dienide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentadienide" EXACT [IUPAC:] synonym: "cyclopentadienide anion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SINKOGOPEQSHQD-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:3587332 "Beilstein Registry Number" xref: Gmelin:81759 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12127-83-2 "CAS Registry Number" is_a: CHEBI:33847 ! monocyclic arene relationship: has_parent_hydride CHEBI:30664 ! cyclopentadiene [Term] id: CHEBI:36768 name: casbane is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:36769 name: cyclopentadienyl def: "An organic radical that has formula C5H5." [] synonym: "[CH]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "cyclopenta-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentadienyl" EXACT [IUPAC:] synonym: "cyclopentadienyl radical" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPYIUKIBUJFXII-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:2070324 "Beilstein Registry Number" xref: Gmelin:323080 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2143-53-5 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_parent_hydride CHEBI:30664 ! cyclopentadiene [Term] id: CHEBI:36770 name: labdane diterpenoid synonym: "labdane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:36505 ! labdane [Term] id: CHEBI:36771 name: cyclopentadienylium synonym: "[CH+]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "cyclopenta-2,4-dienylium" RELATED [IUPAC:] synonym: "cyclopentadienylium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOYNOJWTOMQQAS-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:4124841 "Beilstein Registry Number" xref: Gmelin:1149693 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30664 ! cyclopentadiene [Term] id: CHEBI:36772 name: diterpenyl phosphate synonym: "diterpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26875 ! terpenyl phosphate [Term] id: CHEBI:36773 name: camphor alt_id: CHEBI:116543 def: "A naturally occurring monoterpenoid with chemical formula C10H16O" [] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bornanone" RELATED [NIST Chemistry WebBook:] synonym: "2-camphanone" RELATED [NIST Chemistry WebBook:] synonym: "2-keto-1,7,7-trimethylnorcamphane" RELATED [ChemIDplus:] synonym: "bornan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "camphor" EXACT [ChemIDplus:] synonym: "CC1(C)C2CCC1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "Formosa camphor" RELATED [NIST Chemistry WebBook:] synonym: "gum camphor" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DSSYKIVIOFKYAU-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Japan camphor" RELATED [NIST Chemistry WebBook:] synonym: "Kampfer" RELATED [NIST Chemistry WebBook:] synonym: "laurel camphor" RELATED [NIST Chemistry WebBook:] synonym: "root bark oil" RELATED [ChemIDplus:] synonym: "spirit of camphor" RELATED [ChemIDplus:] xref: Beilstein:6475830 "Beilstein Registry Number" xref: ChemIDplus:1907611 "Beilstein Registry Number" xref: ChemIDplus:3196099 "Beilstein Registry Number" xref: ChemIDplus:76-22-2 "CAS Registry Number" xref: Gmelin:83275 "Gmelin Registry Number" xref: LIPID MAPS:LMPR0102120001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:76-22-2 "CAS Registry Number" is_a: CHEBI:22996 ! camphors [Term] id: CHEBI:36774 name: gibberellin A2 def: "A C19-gibberellin that has formula C19H26O6." [] synonym: "(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,8alpha-dihydroxy-1alpha,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@]2(C)[C@@H](O)CC[C@@]31OC2=O" RELATED SMILES [ChEBI:] synonym: "C19H26O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJDCBRZJXYBPFZ-MGVMVYHNDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:5135673 "Beilstein Registry Number" is_a: CHEBI:20858 ! C19-gibberellin is_a: CHEBI:25000 ! lactone is_a: CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:36775 name: bornane-2,5-dione def: "A bornane monoterpenoid that has formula C10H14O2." [] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diketocamphane" RELATED [UM-BBD:] synonym: "2,5-dioxocamphane" RELATED [UM-BBD:] synonym: "bornane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CC(=O)C1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UDIUFGIXIGLRSM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1939221 "Beilstein Registry Number" xref: ChemIDplus:4230-32-4 "CAS Registry Number" xref: LIPID MAPS:LMPR0102120008 "LIPID MAPS instance" xref: UM-BBD:c0409 "UM-BBD compID" is_a: CHEBI:22912 ! bornane monoterpenoid [Term] id: CHEBI:36776 name: (1S)-bornane-2,5-dione def: "A bornane-2,5-dione that has formula C10H14O2." [] synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDIUFGIXIGLRSM-LHLIQPBNBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2613412 "Beilstein Registry Number" is_a: CHEBI:36775 ! bornane-2,5-dione relationship: is_enantiomer_of CHEBI:15392 ! (1R)-bornane-2,5-dione [Term] id: CHEBI:36777 name: (1S)-bornane-2,3-dione def: "A bornane-2,3-dione that has formula C10H14O2." [] synonym: "(1S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNQXSTWCDUXYEZ-QUBYGPBYBK" RELATED InChIKey [ChEBI:] xref: Beilstein:2613999 "Beilstein Registry Number" xref: Beilstein:3649450 "Beilstein Registry Number" xref: ChemIDplus:2767-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2767-84-2 "CAS Registry Number" is_a: CHEBI:34607 ! bornane-2,3-dione relationship: is_enantiomer_of CHEBI:36778 ! (1R)-bornane-2,3-dione [Term] id: CHEBI:36778 name: (1R)-bornane-2,3-dione def: "A bornane-2,3-dione that has formula C10H14O2." [] synonym: "(1R)-(-)-camphorquinone" RELATED [NIST Chemistry WebBook:] synonym: "(1R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNQXSTWCDUXYEZ-LDWIPMOCBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2327696 "Beilstein Registry Number" xref: Beilstein:3649451 "Beilstein Registry Number" xref: Gmelin:1006674 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10334-26-6 "CAS Registry Number" is_a: CHEBI:34607 ! bornane-2,3-dione relationship: is_enantiomer_of CHEBI:36777 ! (1S)-bornane-2,3-dione [Term] id: CHEBI:36779 name: sapphyrin def: "A member of the sapphyrins that has formula C24H17N5." [] synonym: "c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "C24H17N5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H17N5/c1-2-16-12-18-4-6-20(27-18)14-22-8-10-24(29-22)23-9-7-21(28-23)13-19-5-3-17(26-19)11-15(1)25-16/h1-14,25,28-29H/b15-11-,16-12-,17-11-,18-12-,19-13-,20-14-,21-13-,22-14-,24-23-" RELATED InChI [ChEBI:] synonym: "InChIKey=COFLCBMDHTVQRA-DABHNVCVBQ" RELATED InChIKey [ChEBI:] synonym: "sapphyrin" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7662683 "Beilstein Registry Number" is_a: CHEBI:50286 ! sapphyrins [Term] id: CHEBI:36780 name: triterpenyl phosphate synonym: "triterpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26875 ! terpenyl phosphate [Term] id: CHEBI:36781 name: 1-pyrrolinium def: "A pyrroline that has formula C4H8N." [] synonym: "3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CC=[NH+]C1" RELATED SMILES [ChEBI:] synonym: "C4H8N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1/fC4H8N/h5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVJHJDDKYZXRJI-KSRNDBQJCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:23763 ! pyrroline relationship: is_conjugate_acid_of CHEBI:19092 ! 1-pyrroline [Term] id: CHEBI:36782 name: tetraterpenyl phosphate synonym: "tetraterpenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:26875 ! terpenyl phosphate [Term] id: CHEBI:36783 name: apo carotenoid triterpenoid def: "A triterpenoid compound arising from loss of part of the carotene skeleton." [] is_a: CHEBI:36615 ! triterpenoid relationship: has_functional_parent CHEBI:23044 ! carotenoid [Term] id: CHEBI:36785 name: carbobicyclic compound synonym: "carbobicyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33636 ! bicyclic compound is_a: CHEBI:35294 ! carbopolycyclic compound [Term] id: CHEBI:36786 name: 1,2,3,4-tetrahydronaphthalene is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:36790 name: benzofuran synonym: "benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35259 ! benzofurans is_a: CHEBI:35570 ! mancude organic heterobicyclic parent [Term] id: CHEBI:36791 name: (S)-citalopram alt_id: CHEBI:521007 def: "A citalopram that has formula C20H21FN2O." [] synonym: "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-citalopram" EXACT [ChemIDplus:] synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "escitalopram" RELATED [ChemIDplus:] synonym: "InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSEQXVZVJXJVFP-FQEVSTJZBT" RELATED InChIKey [ChEBI:] synonym: "S(+)-citalopram" RELATED [ChemIDplus:] xref: Beilstein:9001444 "Beilstein Registry Number" xref: ChemIDplus:128196-01-0 "CAS Registry Number" is_a: CHEBI:3723 ! citalopram relationship: is_enantiomer_of CHEBI:36792 ! (R)-citalopram [Term] id: CHEBI:36792 name: (R)-citalopram alt_id: CHEBI:521006 def: "A citalopram that has formula C20H21FN2O." [] synonym: "(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" RELATED [ChEBI:] synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSEQXVZVJXJVFP-HXUWFJFHBM" RELATED InChIKey [ChEBI:] xref: Beilstein:9001443 "Beilstein Registry Number" is_a: CHEBI:3723 ! citalopram relationship: is_enantiomer_of CHEBI:36791 ! (S)-citalopram [Term] id: CHEBI:36793 name: (S)-bupropion alt_id: CHEBI:520993 def: "A bupropion that has formula C13H18ClNO." [] synonym: "(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18ClNO" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPPWIUOZRMYNY-VIFPVBQEBD" RELATED InChIKey [ChEBI:] xref: Beilstein:8684198 "Beilstein Registry Number" is_a: CHEBI:3219 ! bupropion relationship: is_enantiomer_of CHEBI:36794 ! (R)-bupropion [Term] id: CHEBI:36794 name: (R)-bupropion alt_id: CHEBI:520992 def: "A bupropion that has formula C13H18ClNO." [] synonym: "(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18ClNO" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNPPWIUOZRMYNY-SECBINFHBG" RELATED InChIKey [ChEBI:] xref: Beilstein:8684199 "Beilstein Registry Number" is_a: CHEBI:3219 ! bupropion relationship: is_enantiomer_of CHEBI:36793 ! (S)-bupropion [Term] id: CHEBI:36795 name: (S)-duloxetine alt_id: CHEBI:292908 def: "A duloxetine that has formula C18H19NOS." [] synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-duloxetine" EXACT [ChemIDplus:] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEUITGRIYCTCEM-KRWDZBQOBW" RELATED InChIKey [ChEBI:] synonym: "LY 248686" RELATED [ChemIDplus:] xref: Beilstein:4297128 "Beilstein Registry Number" xref: ChemIDplus:116539-59-4 "CAS Registry Number" is_a: CHEBI:36796 ! duloxetine relationship: is_enantiomer_of CHEBI:36797 ! (R)-duloxetine [Term] id: CHEBI:36796 name: duloxetine alt_id: CHEBI:330589 def: "A thiophene that has formula C18H19NOS." [] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCCC(Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEUITGRIYCTCEM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8842375 "Beilstein Registry Number" xref: ChemIDplus:116539-58-3 "CAS Registry Number" is_a: CHEBI:26961 ! thiophenes [Term] id: CHEBI:36797 name: (R)-duloxetine alt_id: CHEBI:330690 def: "A duloxetine that has formula C18H19NOS." [] synonym: "(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEUITGRIYCTCEM-QGZVFWFLBL" RELATED InChIKey [ChEBI:] xref: Beilstein:4297127 "Beilstein Registry Number" is_a: CHEBI:36796 ! duloxetine relationship: is_enantiomer_of CHEBI:36795 ! (S)-duloxetine [Term] id: CHEBI:36798 name: dothiepin def: "A dibenzothiepine that has formula C19H21NS." [] synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "dosulepin" RELATED [ChemIDplus:] synonym: "dothiepin" EXACT [ChemIDplus:] synonym: "InChI=1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTUQLWOUWZIMZ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyldibenzo[b,e]thiepin-Delta(11(6H),gamma)-propylamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1348850 "Beilstein Registry Number" xref: ChemIDplus:113-53-1 "CAS Registry Number" xref: Gmelin:2031643 "Gmelin Registry Number" xref: NIST Chemistry WebBook:113-53-1 "CAS Registry Number" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:38924 ! dibenzothiepine [Term] id: CHEBI:36799 name: campestanol alt_id: CHEBI:20641 alt_id: CHEBI:22992 def: "A 3beta-sterol that has formula C28H50O." [] synonym: "(24R)-5alpha-ergostan-3beta-ol" RELATED [IUPAC:] synonym: "5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H50O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARYTXMNEANMLMU-ATEDBJNTBU" RELATED InChIKey [ChEBI:] xref: Beilstein:3209563 "Beilstein Registry Number" xref: ChemIDplus:474-60-2 "CAS Registry Number" xref: LIPID MAPS:LMST01030103 "LIPID MAPS instance" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20640 ! 5alpha-campestane [Term] id: CHEBI:368 name: (S)-(-)-citronellal def: "A citronellal that has formula C10H18O." [] synonym: "(3S)-(-)-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "(3S)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "(3S)-3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-Citronellal" EXACT [KEGG COMPOUND:] synonym: "(S)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "(S)-3,7-Dimethyloct-6-enal" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)C[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEHNMFOYXAPHSD-JTQLQIEIBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1720790 "Beilstein Registry Number" xref: Beilstein:4654383 "Beilstein Registry Number" xref: ChemIDplus:5949-05-3 "CAS Registry Number" xref: Gmelin:2038127 "Gmelin Registry Number" xref: KEGG COMPOUND:5949-05-3 "CAS Registry Number" xref: KEGG COMPOUND:C11384 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010011 "LIPID MAPS instance" xref: NIST Chemistry WebBook:5949-05-3 "CAS Registry Number" is_a: CHEBI:47856 ! citronellal relationship: is_enantiomer_of CHEBI:299 ! (R)-(+)-citronellal [Term] id: CHEBI:3680 name: chrysanthemic acid def: "A pyrethroid (synthetic chemical compound similar to the natural pyrethrins found in pyrethrum flowers) produced industrially via cyclopropanation of a diene as a mixture of cis- and trans isomers followed by hydrolysis of the ester." [] synonym: "2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "Chrysanthemic acid" EXACT [KEGG COMPOUND:] synonym: "chrysanthemummonocarboxylic acid" RELATED [ChemIDplus:] synonym: "Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-WXRBYKJCCG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10453-89-1 "CAS Registry Number" xref: ChemIDplus:2043418 "Beilstein Registry Number" xref: CiteXplore:13083 "PubMed citation" xref: KEGG COMPOUND:10453-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C09842 "KEGG COMPOUND" is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:36800 name: digitoxoside is_a: CHEBI:35315 ! deoxy hexoside [Term] id: CHEBI:36802 name: cis-dothiepin alt_id: CHEBI:276206 def: "A dothiepin that has formula C19H21NS." [] synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1\\c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTUQLWOUWZIMZ-BOPFTXTBBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1432130 "Beilstein Registry Number" is_a: CHEBI:36798 ! dothiepin [Term] id: CHEBI:36803 name: trans-dothiepin def: "A dothiepin that has formula C19H21NS." [] synonym: "(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" RELATED [ChEBI:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1/c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=PHTUQLWOUWZIMZ-GZTJUZNOBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3616619 "Beilstein Registry Number" is_a: CHEBI:36798 ! dothiepin [Term] id: CHEBI:36804 name: cis-dothiepin hydrochloride def: "A dothiepin hydrochloride that has formula C19H22ClNS." [] synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1\\c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "cis-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;/fC19H22NS.Cl/h20H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-TWFKDLMZDC" RELATED InChIKey [ChEBI:] xref: Beilstein:5892556 "Beilstein Registry Number" xref: ChemIDplus:25627-39-8 "CAS Registry Number" is_a: CHEBI:31519 ! dothiepin hydrochloride relationship: has_part CHEBI:36802 ! cis-dothiepin [Term] id: CHEBI:36805 name: trans-dothiepin hydrochloride def: "A dothiepin hydrochloride that has formula C19H22ClNS." [] synonym: "(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1/c2ccccc2CSc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;/fC19H22NS.Cl/h20H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUPZAARQDNSRJB-PUTPZEKNDS" RELATED InChIKey [ChEBI:] synonym: "trans-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:] synonym: "trans-prothiadene hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:3637519 "Beilstein Registry Number" xref: ChemIDplus:25627-36-5 "CAS Registry Number" is_a: CHEBI:31519 ! dothiepin hydrochloride relationship: has_part CHEBI:36803 ! trans-dothiepin [Term] id: CHEBI:36806 name: (R)-duloxetine hydrochloride def: "A duloxetine hydrochloride that has formula C18H20ClNOS." [] synonym: "(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H][N+]([H])(C)CC[C@@H](Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m1./s1/fC18H20NOS.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-ZMXQLTBRDS" RELATED InChIKey [ChEBI:] xref: Beilstein:9958563 "Beilstein Registry Number" is_a: CHEBI:36808 ! duloxetine hydrochloride relationship: has_part CHEBI:36797 ! (R)-duloxetine [Term] id: CHEBI:36807 name: hydrochloride def: "A salt formally resulting from the reaction of hydrochloric acid with an organic base." [] synonym: "Hydrochlorid" RELATED [ChEBI:] synonym: "hydrochloride salts" RELATED [ChEBI:] synonym: "hydrochlorides" RELATED [ChEBI:] is_a: CHEBI:36094 ! organic chloride salt [Term] id: CHEBI:36808 name: duloxetine hydrochloride def: "A hydrochloride that has formula C18H20ClNOS." [] synonym: "[Cl-].[H][N+]([H])(C)CCC(Oc1cccc2ccccc12)c1cccs1" RELATED SMILES [ChEBI:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/fC18H20NOS.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFFSMCNJSOPUAY-AFAHQHGYCS" RELATED InChIKey [ChEBI:] synonym: "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:36796 ! duloxetine [Term] id: CHEBI:36809 name: tricyclic antidepressant synonym: "antidepresivo triciclico" RELATED [ChEBI:] synonym: "antidepresivos triciclicos" RELATED [ChEBI:] synonym: "tricyclic antidepressant drugs" RELATED [ChEBI:] synonym: "tricyclic antidepressants" RELATED [ChEBI:] synonym: "tricyclic antidepressive agents" RELATED [ChEBI:] is_a: CHEBI:51959 ! organic tricyclic compound relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:36810 name: (trifluoromethyl)benzene alt_id: CHEBI:116594 synonym: "(trifluoromethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha,alpha-trifluorotoluene" RELATED [NIST Chemistry WebBook:] synonym: "benzotrifluoride" RELATED [ChemIDplus:] synonym: "C7H5F3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=GETTZEONDQJALK-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "omega-trifluorotoluene" RELATED [NIST Chemistry WebBook:] synonym: "phenylfluoroform" RELATED [NIST Chemistry WebBook:] synonym: "trifluoromethylbenzene" RELATED [ChemIDplus:] xref: ChemIDplus:1906908 "Beilstein Registry Number" xref: ChemIDplus:98-08-8 "CAS Registry Number" xref: Gmelin:3670 "Gmelin Registry Number" xref: NIST Chemistry WebBook:98-08-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:41550 ! fluoroform [Term] id: CHEBI:36812 name: valerophenone alt_id: CHEBI:426149 def: "A ketone that has formula C11H14O." [] synonym: "1-phenyl-1-pentanone" RELATED [ChemIDplus:] synonym: "1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl phenyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "C11H14O" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKGLSKVNOSHTAD-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "pentanophenone" RELATED [NIST Chemistry WebBook:] synonym: "valerophenone" EXACT [ChemIDplus:] xref: Beilstein:1907717 "Beilstein Registry Number" xref: ChemIDplus:1009-14-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1009-14-9 "CAS Registry Number" is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:36813 name: clovoxamine def: "A 5-methoxyvalerophenone O-(2-aminoethyl)oxime that has formula C14H21ClN2O2." [] synonym: "(1E)-1-(4-chlorophenyl)-5-methoxypentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1-(4-chlorophenyl)-5-methoxy-1-pentanone O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] synonym: "4'-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] synonym: "C14H21ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Clovoxamin" RELATED [ChEBI:] synonym: "clovoxamine" EXACT [ChemIDplus:] synonym: "clovoxaminum" RELATED [ChemIDplus:] synonym: "COCCCC\\C(c1ccc(Cl)cc1)=N/OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPVSQRPGBUFKM-SAPNQHFABE" RELATED InChIKey [ChEBI:] synonym: "p-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] xref: ChemIDplus:54739-19-4 "CAS Registry Number" is_a: CHEBI:36815 ! 5-methoxyvalerophenone O-(2-aminoethyl)oxime relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:36814 name: 5-methoxyvalerophenone def: "A ketone that has formula C12H16O2." [] synonym: "5-methoxy-1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O2" RELATED FORMULA [ChEBI:] synonym: "COCCCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GMRYZTZQKPZDLK-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2046709 "Beilstein Registry Number" is_a: CHEBI:17087 ! ketone relationship: has_functional_parent CHEBI:36812 ! valerophenone [Term] id: CHEBI:36815 name: 5-methoxyvalerophenone O-(2-aminoethyl)oxime is_a: CHEBI:36816 ! oxime O-ether relationship: has_functional_parent CHEBI:36814 ! 5-methoxyvalerophenone [Term] id: CHEBI:36816 name: oxime O-ether def: "O-organyl oximes R2C=NOR' (R' =/= H)." [] synonym: "[*]O\\N=C(/[*])[*]" RELATED SMILES [ChEBI:] synonym: "O-substituted oximes" RELATED [ChEBI:] synonym: "oxime O-ether" EXACT [IUPAC:] synonym: "oxime O-ethers" EXACT IUPAC_NAME [IUPAC:] synonym: "oxime O-ethers" RELATED [ChEBI:] is_a: CHEBI:25698 ! ether [Term] id: CHEBI:36817 name: 4'-iodo-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime synonym: "COCCCC\\C(c1ccc(I)cc1)=N/OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=AIGISFVXORKSSX-SAPNQHFABF" RELATED InChIKey [ChEBI:] is_a: CHEBI:36815 ! 5-methoxyvalerophenone O-(2-aminoethyl)oxime [Term] id: CHEBI:36818 name: seco-cholestane synonym: "seco-cholestanes" RELATED [ChEBI:] is_a: CHEBI:35788 ! seco-steroid [Term] id: CHEBI:36819 name: seco-ergostane synonym: "seco-ergostanes" RELATED [ChEBI:] is_a: CHEBI:35788 ! seco-steroid [Term] id: CHEBI:3682 name: chrysazin alt_id: CHEBI:182895 def: "A dihydroxyanthraquinone that has formula C14H8O4." [] synonym: "1,8-dihydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,8-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,8-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chrysazin" EXACT [KEGG COMPOUND:] synonym: "Danthron" RELATED [KEGG COMPOUND:] synonym: "dantron" RELATED INN [ChEBI:] synonym: "dantrona" RELATED INN [ChemIDplus:] synonym: "dantrone" RELATED INN [ChemIDplus:] synonym: "dantronum" RELATED INN [ChemIDplus:] synonym: "Dioxyanthrachinonum" RELATED [ChemIDplus:] synonym: "InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBPFLULOKWLNNW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] xref: Beilstein:2054727 "Beilstein Registry Number" xref: ChemIDplus:117-10-2 "CAS Registry Number" xref: Gmelin:29905 "Gmelin Registry Number" xref: KEGG COMPOUND:117-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C10312 "KEGG COMPOUND" xref: NIST Chemistry WebBook:117-10-2 "CAS Registry Number" is_a: CHEBI:37484 ! dihydroxyanthraquinone [Term] id: CHEBI:36820 name: ring assembly def: "Two or more cyclic systems (single rings or fused systems) which are directly joined to each other by double or single bonds are named ring assemblies when the number of such direct ring junctions is one less than the number of cyclic systems involved." [] synonym: "ring assemblies" EXACT IUPAC_NAME [IUPAC:] synonym: "ring assembly" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:36821 name: 2,2'-bithiophene def: "A member of the 2,2'-bithiophenes that has formula C8H6S2." [] synonym: "2,2'-bithienyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-dithienyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dithiophene" RELATED [NIST Chemistry WebBook:] synonym: "c1csc(c1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "C8H6S2" RELATED FORMULA [ChEBI:] synonym: "dithienyl" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHZAHWOAMVVGEL-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:3039 "Beilstein Registry Number" xref: ChemIDplus:492-97-7 "CAS Registry Number" xref: Gmelin:142395 "Gmelin Registry Number" xref: NIST Chemistry WebBook:492-97-7 "CAS Registry Number" is_a: CHEBI:19281 ! 2,2'-bithiophenes [Term] id: CHEBI:36822 name: 1,1'-bi(cyclopentylidene) def: "A ring assembly that has formula C10H16." [] synonym: "1,1'-bi(cyclopentylidene)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "C1CCC(C1)=C1CCCC1" RELATED SMILES [ChEBI:] synonym: "Delta(1,1')-bicyclopentylidene" RELATED [ChEBI:] synonym: "InChI=1/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AFQHVWWURXWNGD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:2071840 "Beilstein Registry Number" xref: Gmelin:486516 "Gmelin Registry Number" is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:36823 name: pseudohalo group synonym: "halogenoid group" RELATED [ChEBI:] synonym: "pseudohalide group" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudohalido group" RELATED [ChEBI:] synonym: "pseudohalo groups" RELATED [ChEBI:] synonym: "pseudohalogen group" RELATED [IUPAC:] is_a: CHEBI:24433 ! group [Term] id: CHEBI:36825 name: azido group synonym: "-N3" RELATED [IUPAC:] synonym: "azido" EXACT IUPAC_NAME [IUPAC:] synonym: "N3" RELATED FORMULA [ChEBI:] synonym: "N3-" RELATED [IUPAC:] is_a: CHEBI:36823 ! pseudohalo group [Term] id: CHEBI:36826 name: isocyano group synonym: "-NC" RELATED [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] synonym: "CN-" RELATED [IUPAC:] synonym: "isocyanido" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyano" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36823 ! pseudohalo group relationship: is_substituent_group_from CHEBI:36856 ! hydrogen isocyanide [Term] id: CHEBI:36827 name: isotellurocyanato group synonym: "-NCTe" RELATED [IUPAC:] synonym: "CNTe" RELATED FORMULA [ChEBI:] synonym: "isotellurocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isotellurocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "TeCN-" RELATED [IUPAC:] is_a: CHEBI:36823 ! pseudohalo group relationship: is_substituent_group_from CHEBI:36839 ! isotellurocyanic acid [Term] id: CHEBI:36828 name: pseudohalide anion synonym: "pseudohalide anions" RELATED [ChEBI:] synonym: "pseudohalide ions" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudohalides" RELATED [ChEBI:] synonym: "pseudohalogen anion" RELATED [ChEBI:] synonym: "pseudohalogen ion" RELATED [ChEBI:] is_a: CHEBI:36829 ! polyatomic monoanion [Term] id: CHEBI:36829 name: polyatomic monoanion synonym: "polyatomic monoanions" RELATED [ChEBI:] is_a: CHEBI:33273 ! polyatomic anion is_a: CHEBI:36830 ! monoanion [Term] id: CHEBI:36830 name: monoanion synonym: "monoanions" RELATED [ChEBI:] is_a: CHEBI:22563 ! anion [Term] id: CHEBI:36831 name: cyanate salt synonym: "cyanate salt" EXACT [ChEBI:] synonym: "cyanate salts" RELATED [ChEBI:] synonym: "Cyanatsalz" RELATED [ChEBI:] synonym: "Cyanatsalze" RELATED [ChEBI:] is_a: CHEBI:23420 ! cyanates relationship: has_part CHEBI:29195 ! cyanate [Term] id: CHEBI:36832 name: cyanate ester def: "Esters of cyanic acid, HOC#N." [] synonym: "cyanate ester" EXACT [ChEBI:] synonym: "cyanate esters" RELATED [ChEBI:] is_a: CHEBI:23420 ! cyanates [Term] id: CHEBI:36833 name: tellurocyanic acid def: "A hydracid that has formula CHNTe." [] synonym: "[CN(TeH)]" RELATED [IUPAC:] synonym: "[TeH]C#N" RELATED SMILES [ChEBI:] synonym: "CHNTe" RELATED FORMULA [ChEBI:] synonym: "HTeCN" RELATED [IUPAC:] synonym: "InChI=1/CHNTe/c2-1-3/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSSLLCCLSQEQDK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "nitridotellanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurocyanic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1732482 "Beilstein Registry Number" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:36837 ! tellurocyanate relationship: is_tautomer_of CHEBI:36839 ! isotellurocyanic acid [Term] id: CHEBI:36834 name: 3-hydroxy steroid synonym: "3-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36835 name: 3alpha-hydroxy steroid synonym: "3alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36834 ! 3-hydroxy steroid [Term] id: CHEBI:36836 name: 3beta-hydroxy steroid synonym: "3beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36834 ! 3-hydroxy steroid [Term] id: CHEBI:36837 name: tellurocyanate def: "A pseudohalide anion that has formula CNTe." [] synonym: "[Te-]C#N" RELATED SMILES [ChEBI:] synonym: "[TeCN](-)" RELATED [IUPAC:] synonym: "CNTe" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CHNTe/c2-1-3/h3H/p-1/fCNTe/h3h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSSLLCCLSQEQDK-QEEYOOTBCW" RELATED InChIKey [ChEBI:] synonym: "nitridotelluridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurocyanate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:217394 "Gmelin Registry Number" is_a: CHEBI:36828 ! pseudohalide anion relationship: is_conjugate_base_of CHEBI:36833 ! tellurocyanic acid relationship: is_conjugate_base_of CHEBI:36839 ! isotellurocyanic acid [Term] id: CHEBI:36838 name: 17-hydroxy steroid synonym: "17-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36839 name: isotellurocyanic acid def: "A hydracid that has formula CHNTe." [] synonym: "[C(NH)Te]" RELATED [IUPAC:] synonym: "azanediidotelluridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNTe" RELATED FORMULA [ChEBI:] synonym: "HNCTe" RELATED [IUPAC:] synonym: "InChI=1/CHNTe/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTNSSPRNWCKXFQ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "isotellurocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N=C=[Te]" RELATED SMILES [ChEBI:] is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:36837 ! tellurocyanate relationship: is_tautomer_of CHEBI:36833 ! tellurocyanic acid [Term] id: CHEBI:36840 name: 16-hydroxy steroid synonym: "16-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36841 name: 11-hydroxy steroid synonym: "11-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36842 name: 19-hydroxy steroid synonym: "19-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36843 name: 7alpha-hydroxy steroid synonym: "7alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36844 ! 7-hydroxy steroid [Term] id: CHEBI:36844 name: 7-hydroxy steroid synonym: "7-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36845 name: 12-hydroxy steroid synonym: "12-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36846 name: 12alpha-hydroxy steroid synonym: "12alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36845 ! 12-hydroxy steroid [Term] id: CHEBI:36847 name: 12beta-hydroxy steroid synonym: "12beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36845 ! 12-hydroxy steroid [Term] id: CHEBI:36848 name: 5-hydroxy steroid synonym: "5-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36849 name: 6-hydroxy steroid synonym: "6-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36850 name: 6alpha-hydroxy steroid synonym: "6alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36849 ! 6-hydroxy steroid [Term] id: CHEBI:36851 name: 6beta-hydroxy steroid synonym: "6beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36849 ! 6-hydroxy steroid [Term] id: CHEBI:36852 name: 26-hydroxy steroid synonym: "26-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36853 name: hydroxy seco-steroid synonym: "hydroxy seco-steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36854 name: 20-hydroxy steroid synonym: "20-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36855 name: 18-hydroxy steroid synonym: "18-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36856 name: hydrogen isocyanide def: "A hydracid that has formula CHN." [] synonym: "[C-]#[NH+]" RELATED SMILES [ChEBI:] synonym: "CHN" RELATED FORMULA [ChEBI:] synonym: "CNH" RELATED [ChEBI:] synonym: "HN(+)#C(-)" RELATED [IUPAC:] synonym: "HNC" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen isocyanide" EXACT [NIST Chemistry WebBook:] synonym: "hydroisocyanic acid" RELATED [ChEBI:] synonym: "InChI=1/CHN/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIUBLANJVAOHHY-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "nitriliomethanide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2069401 "Beilstein Registry Number" xref: Gmelin:113 "Gmelin Registry Number" xref: NIST Chemistry WebBook:6914-07-4 "CAS Registry Number" is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:17514 ! cyanide relationship: is_tautomer_of CHEBI:18407 ! hydrogen cyanide [Term] id: CHEBI:36857 name: 2-hydroxy steroid synonym: "2-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36858 name: 2alpha-hydroxy steroid synonym: "2alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36857 ! 2-hydroxy steroid [Term] id: CHEBI:36859 name: 2beta-hydroxy steroid synonym: "2beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36857 ! 2-hydroxy steroid [Term] id: CHEBI:3686 name: chrysophanol-9-anthrone alt_id: CHEBI:304789 def: "An anthracene that has formula C15H12O3." [] synonym: "1,8-dihydroxy-3-methyl-9(10H)-anthracenone" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methylanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-dihydroxy-3-methylanthrone" RELATED [ChemIDplus:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1" RELATED SMILES [ChEBI:] synonym: "Chrysarobin" RELATED [KEGG COMPOUND:] synonym: "Chrysophanic acid 9-anthrone" RELATED [KEGG COMPOUND:] synonym: "Chrysophanol anthrone" RELATED [KEGG COMPOUND:] synonym: "chrysophanol-9-anthrone" EXACT [ChemIDplus:] synonym: "chrysothrone" RELATED [ChemIDplus:] synonym: "InChI=1/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZBWSNKBZKPGAK-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2333642 "Beilstein Registry Number" xref: ChemIDplus:491-58-7 "CAS Registry Number" xref: KEGG COMPOUND:491-58-7 "CAS Registry Number" xref: KEGG COMPOUND:C10314 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13040005 "LIPID MAPS instance" is_a: CHEBI:46955 ! anthracenes relationship: has_functional_parent CHEBI:37510 ! anthralin [Term] id: CHEBI:36860 name: 14-hydroxy steroid synonym: "14-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36861 name: 14alpha-hydroxy steroid synonym: "14alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36860 ! 14-hydroxy steroid [Term] id: CHEBI:36862 name: 14beta-hydroxy steroid synonym: "14beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36860 ! 14-hydroxy steroid [Term] id: CHEBI:36863 name: 22-hydroxy steroid synonym: "22-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36864 name: 25-hydroxy steroid synonym: "25-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36865 name: 24-hydroxy steroid synonym: "24-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36866 name: 23-hydroxy steroid synonym: "23-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36867 name: pseudohalogen def: "Compounds that resemble the halogen elements, X2, in their chemistry." [] synonym: "pseudohalogen" EXACT [IUPAC:] synonym: "pseudohalogens" RELATED [ChEBI:] synonym: "pseudohalogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:36868 name: hexaatomic nitrogen synonym: "N6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 ! elemental nitrogen [Term] id: CHEBI:36869 name: hexazine def: "A hexaatomic nitrogen that has formula N6." [] synonym: "hexaazabenzene" RELATED [ChEBI:] synonym: "hexazine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/N6/c1-2-4-6-5-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRBKSJIXFZPPGF-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "n1nnnnn1" RELATED SMILES [ChEBI:] synonym: "N6" RELATED FORMULA [ChEBI:] xref: Gmelin:1819 "Gmelin Registry Number" is_a: CHEBI:36868 ! hexaatomic nitrogen is_a: CHEBI:36913 ! homomonocyclic compound [Term] id: CHEBI:3687 name: chrysophanol alt_id: CHEBI:161469 synonym: "1,8-dihydroxy-3-methyl-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-Dihydroxy-3-methylanthraquinone" RELATED [KEGG COMPOUND:] synonym: "3-methylchrysazin" RELATED [ChemIDplus:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "Chrysophanic acid" RELATED [KEGG COMPOUND:] synonym: "Chrysophanol" EXACT [KEGG COMPOUND:] synonym: "Chrysophansaeure" RELATED [ChEBI:] synonym: "InChI=1/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQGUBLBATBMXHT-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1252300 "Beilstein Registry Number" xref: ChemIDplus:481-74-3 "CAS Registry Number" xref: Gmelin:220618 "Gmelin Registry Number" xref: KEGG COMPOUND:481-74-3 "CAS Registry Number" xref: KEGG COMPOUND:C10315 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13040006 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:3682 ! chrysazin [Term] id: CHEBI:36870 name: selenocyanogen def: "A pseudohalogen that has formula C2N2Se2." [] synonym: "(SeCN)2" RELATED [ChEBI:] synonym: "bis[(cyanido--C)selenium](Se--Se)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2Se2" RELATED FORMULA [ChEBI:] synonym: "diselanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2N2Se2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SSGHNQPVSRJHEO-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N#C[Se][Se]C#N" RELATED SMILES [ChEBI:] synonym: "NCSeSeCN" RELATED [ChEBI:] xref: Beilstein:1740564 "Beilstein Registry Number" xref: Gmelin:101078 "Gmelin Registry Number" is_a: CHEBI:36867 ! pseudohalogen [Term] id: CHEBI:36871 name: inorganic radical synonym: "inorganic radicals" RELATED [ChEBI:] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:26519 ! radical [Term] id: CHEBI:36872 name: organic radical synonym: "organic radicals" RELATED [ChEBI:] is_a: CHEBI:26519 ! radical [Term] id: CHEBI:36873 name: radical anion synonym: "anion radical" RELATED [IUPAC:] synonym: "radical anion" EXACT IUPAC_NAME [IUPAC:] synonym: "radical anions" RELATED [ChEBI:] is_a: CHEBI:22563 ! anion is_a: CHEBI:36875 ! radical ion [Term] id: CHEBI:36874 name: radical cation synonym: "cation radical" RELATED [IUPAC:] synonym: "radical cation" EXACT IUPAC_NAME [IUPAC:] synonym: "radical cations" RELATED [ChEBI:] is_a: CHEBI:36875 ! radical ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:36875 name: radical ion def: "A radical that carries an electric charge." [] synonym: "ion radical" RELATED [IUPAC:] synonym: "radical ion" EXACT IUPAC_NAME [IUPAC:] synonym: "radical ions" RELATED [IUPAC:] is_a: CHEBI:24870 ! ion is_a: CHEBI:26519 ! radical [Term] id: CHEBI:36876 name: inorganic radical anion synonym: "inorganic anion radical" RELATED [ChEBI:] synonym: "inorganic radical anions" RELATED [ChEBI:] is_a: CHEBI:36873 ! radical anion is_a: CHEBI:36878 ! inorganic radical ion [Term] id: CHEBI:36877 name: organic radical anion synonym: "organic anion radical" RELATED [ChEBI:] synonym: "organic radical anions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:36873 ! radical anion is_a: CHEBI:36880 ! organic radical ion [Term] id: CHEBI:36878 name: inorganic radical ion synonym: "inorganic ion radical" RELATED [ChEBI:] synonym: "inorganic radical ions" RELATED [ChEBI:] is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:36875 ! radical ion [Term] id: CHEBI:36879 name: inorganic radical cation synonym: "inorganic cation radical" RELATED [ChEBI:] synonym: "inorganic radical cations" RELATED [ChEBI:] is_a: CHEBI:36874 ! radical cation is_a: CHEBI:36878 ! inorganic radical ion [Term] id: CHEBI:3688 name: chrysophanol 8-O-beta-D-glucoside alt_id: CHEBI:282020 synonym: "8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "C21H20O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "Chrysophanol 8-glucoside" RELATED [KEGG COMPOUND:] synonym: "Chrysophanol 8-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMMOMSNMMDMSRB-JNHRPPPUBD" RELATED InChIKey [ChEBI:] xref: Beilstein:59734 "Beilstein Registry Number" xref: KEGG COMPOUND:13241-28-6 "CAS Registry Number" xref: KEGG COMPOUND:C10316 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13040007 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:3687 ! chrysophanol [Term] id: CHEBI:36880 name: organic radical ion synonym: "organic ion radical" RELATED [ChEBI:] synonym: "organic radical ions" RELATED [ChEBI:] is_a: CHEBI:25699 ! organic ion is_a: CHEBI:36872 ! organic radical is_a: CHEBI:36875 ! radical ion [Term] id: CHEBI:36881 name: organic radical cation synonym: "organic cation radical" RELATED [ChEBI:] synonym: "organic radical cations" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:36874 ! radical cation is_a: CHEBI:36880 ! organic radical ion [Term] id: CHEBI:36882 name: (3S)-citramalyl-CoA alt_id: CHEBI:10890 alt_id: CHEBI:18571 alt_id: CHEBI:215 def: "The (3S)-diastereomer of citramalyl-CoA." [] synonym: "(3S)-Citramalyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1/f/h28-29,39,42-43,45,47H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-LERVHOFPDQ" RELATED InChIKey [ChEBI:] synonym: "L-Citramalyl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01011 "KEGG COMPOUND" is_a: CHEBI:15457 ! citramalyl-CoA relationship: is_conjugate_acid_of CHEBI:58668 ! (3S)-citramalyl-CoA(5-) [Term] id: CHEBI:36883 name: 6-oxo steroid synonym: "6-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36884 name: 26-oxo steroid synonym: "26-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36885 name: 20-oxo steroid synonym: "20-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36886 name: 21-oxo steroid synonym: "21-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36887 name: 18-oxo steroid synonym: "18-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36888 name: 2-oxo steroid synonym: "2-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36889 name: diatomic bromine synonym: "Br2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36894 ! elemental bromine [Term] id: CHEBI:36890 name: diatomic fluorine synonym: "F2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36892 ! elemental fluorine [Term] id: CHEBI:36891 name: diatomic iodine synonym: "I2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36893 ! elemental iodine [Term] id: CHEBI:36892 name: elemental fluorine is_a: CHEBI:33434 ! elemental halogen [Term] id: CHEBI:36893 name: elemental iodine is_a: CHEBI:33434 ! elemental halogen [Term] id: CHEBI:36894 name: elemental bromine is_a: CHEBI:33434 ! elemental halogen [Term] id: CHEBI:36895 name: monoatomic fluorine synonym: "atomic fluorine" RELATED [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] is_a: CHEBI:36892 ! elemental fluorine [Term] id: CHEBI:36896 name: monoatomic bromine synonym: "atomic bromine" RELATED [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] is_a: CHEBI:36894 ! elemental bromine [Term] id: CHEBI:36897 name: monoatomic iodine synonym: "atomic iodine" RELATED [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] is_a: CHEBI:36893 ! elemental iodine [Term] id: CHEBI:36898 name: diiodide(.1-) def: "A diatomic iodine that has formula I2." [] synonym: "[I2](.-)" RELATED [ChEBI:] synonym: "diiodide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "I2" RELATED FORMULA [ChEBI:] synonym: "I2(.-)" RELATED [IUPAC:] synonym: "I[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/I2/c1-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFBYUGJUYILLQW-UHFFFAOYAU" RELATED InChIKey [ChEBI:] is_a: CHEBI:36891 ! diatomic iodine [Term] id: CHEBI:36899 name: diiodine(.1+) def: "A diatomic iodine that has formula I2." [] synonym: "[I2](.+)" RELATED [ChEBI:] synonym: "diiodine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "I2" RELATED FORMULA [ChEBI:] synonym: "I2(.+)" RELATED [IUPAC:] synonym: "I[I+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/I2/c1-2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWDXVHOURQOCIJ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Gmelin:25224 "Gmelin Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:36891 ! diatomic iodine [Term] id: CHEBI:36900 name: bromine(1+) def: "A monoatomic bromine that has formula Br." [] synonym: "[Br+]" RELATED SMILES [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "bromine cation" RELATED [NIST Chemistry WebBook:] synonym: "bromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Br/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOUPRKFYMHZDHZ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:22541-56-6 "CAS Registry Number" is_a: CHEBI:36896 ! monoatomic bromine [Term] id: CHEBI:36901 name: alpha-amino-acid radical cation synonym: "alpha-amino-acid cation radical" RELATED [ChEBI:] synonym: "alpha-amino-acid radical cation" EXACT [ChEBI:] synonym: "alpha-amino-acid radical cations" RELATED [ChEBI:] is_a: CHEBI:33544 ! alpha-amino-acid radical is_a: CHEBI:33719 ! alpha-amino-acid cation is_a: CHEBI:36881 ! organic radical cation [Term] id: CHEBI:36902 name: chalcogen hydride synonym: "chalcogen hydride" EXACT [ChEBI:] synonym: "chalcogen hydrides" RELATED [ChEBI:] is_a: CHEBI:33242 ! inorganic hydride is_a: CHEBI:33304 ! chalcogen molecular entity [Term] id: CHEBI:36903 name: selenium hydride synonym: "hydrides of selenium" RELATED [ChEBI:] synonym: "selenium hydride" EXACT [ChEBI:] synonym: "selenium hydrides" RELATED [ChEBI:] is_a: CHEBI:26628 ! selenium molecular entity is_a: CHEBI:36902 ! chalcogen hydride [Term] id: CHEBI:36904 name: elemental selenium synonym: "elemental selenium" EXACT [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:7782-49-2 "CAS Registry Number" is_a: CHEBI:26628 ! selenium molecular entity [Term] id: CHEBI:36905 name: diselenium def: "An elemental selenium that has formula Se2." [] synonym: "[Se]=[Se]" RELATED SMILES [ChEBI:] synonym: "diselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Se2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XIMIGUBYDJDCKI-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Se2" RELATED [IUPAC:] synonym: "Se2" RELATED FORMULA [ChEBI:] synonym: "selenium dimer" RELATED [NIST Chemistry WebBook:] xref: Gmelin:1190 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12185-17-0 "CAS Registry Number" is_a: CHEBI:36904 ! elemental selenium [Term] id: CHEBI:36906 name: noble gas hydride synonym: "noble gas hydride" EXACT [ChEBI:] synonym: "noble gas hydrides" RELATED [ChEBI:] is_a: CHEBI:33242 ! inorganic hydride is_a: CHEBI:33583 ! noble gas molecular entity [Term] id: CHEBI:36907 name: neon molecular entity synonym: "neon compounds" RELATED [ChEBI:] synonym: "neon molecular entities" RELATED [ChEBI:] synonym: "neon molecular entity" EXACT [ChEBI:] is_a: CHEBI:33583 ! noble gas molecular entity relationship: has_part CHEBI:33310 ! neon atom [Term] id: CHEBI:36908 name: argon molecular entity synonym: "argon compounds" RELATED [ChEBI:] synonym: "argon molecular entities" RELATED [ChEBI:] synonym: "argon molecular entity" EXACT [ChEBI:] is_a: CHEBI:33583 ! noble gas molecular entity relationship: has_part CHEBI:49475 ! argon atom [Term] id: CHEBI:36909 name: krypton molecular entity synonym: "krypton compounds" RELATED [ChEBI:] synonym: "krypton molecular entities" RELATED [ChEBI:] synonym: "krypton molecular entity" EXACT [ChEBI:] is_a: CHEBI:33583 ! noble gas molecular entity relationship: has_part CHEBI:49696 ! krypton atom [Term] id: CHEBI:36910 name: xenon molecular entity synonym: "xenon compounds" RELATED [ChEBI:] synonym: "xenon molecular entities" RELATED [ChEBI:] synonym: "xenon molecular entity" EXACT [ChEBI:] is_a: CHEBI:33583 ! noble gas molecular entity relationship: has_part CHEBI:49957 ! xenon atom [Term] id: CHEBI:36911 name: radon molecular entity synonym: "radon compounds" RELATED [ChEBI:] synonym: "radon molecular entities" RELATED [ChEBI:] synonym: "radon molecular entity" EXACT [ChEBI:] is_a: CHEBI:33583 ! noble gas molecular entity relationship: has_part CHEBI:33314 ! radon atom [Term] id: CHEBI:36912 name: cyclooctaselenium def: "An elemental selenium that has formula Se8." [] synonym: "[Se]1[Se][Se][Se][Se][Se][Se][Se]1" RELATED SMILES [ChEBI:] synonym: "cyclooctaselenium" EXACT [ChemIDplus:] synonym: "InChI=1/Se8/c1-2-4-6-8-7-5-3-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMKWLJGSKAGLH-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "octaselenium" RELATED [NIST Chemistry WebBook:] synonym: "octaselenocane" EXACT IUPAC_NAME [IUPAC:] synonym: "Se8" RELATED [IUPAC:] synonym: "Se8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12597-33-0 "CAS Registry Number" xref: Gmelin:3146 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12597-33-0 "CAS Registry Number" is_a: CHEBI:36904 ! elemental selenium is_a: CHEBI:36913 ! homomonocyclic compound [Term] id: CHEBI:36913 name: homomonocyclic compound synonym: "homomonocyclic compound" EXACT [ChEBI:] synonym: "homomonocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33597 ! homocyclic compound [Term] id: CHEBI:36914 name: inorganic ion synonym: "inorganic ions" RELATED [ChEBI:] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:24870 ! ion [Term] id: CHEBI:36915 name: inorganic cation synonym: "inorganic cations" RELATED [ChEBI:] is_a: CHEBI:36914 ! inorganic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:36916 name: cation alt_id: CHEBI:23058 alt_id: CHEBI:3473 def: "A monoatomic or polyatomic species having one or more elementary charges of the proton." [] synonym: "cation" EXACT [ChEBI:] synonym: "Cation" EXACT [KEGG COMPOUND:] synonym: "cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cationes" RELATED [ChEBI:] synonym: "cations" RELATED [ChEBI:] synonym: "Kation" RELATED [ChEBI:] synonym: "Kationen" RELATED [ChEBI:] xref: KEGG COMPOUND:C01373 "KEGG COMPOUND" is_a: CHEBI:24870 ! ion [Term] id: CHEBI:36917 name: polonium molecular entity synonym: "polonium compounds" RELATED [ChEBI:] synonym: "polonium molecular entities" RELATED [ChEBI:] synonym: "polonium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:33313 ! polonium atom [Term] id: CHEBI:36918 name: antimony hydride synonym: "antimony hydrides" RELATED [ChEBI:] is_a: CHEBI:35881 ! pnictogen hydride is_a: CHEBI:36919 ! antimony molecular entity [Term] id: CHEBI:36919 name: antimony molecular entity synonym: "antimony compounds" RELATED [ChEBI:] synonym: "antimony molecular entities" RELATED [ChEBI:] synonym: "antimony molecular entity" EXACT [ChEBI:] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:30513 ! antimony atom [Term] id: CHEBI:36920 name: antimony oxoacid synonym: "antimony oxoacids" RELATED [ChEBI:] synonym: "oxoacids of antimony" RELATED [ChEBI:] is_a: CHEBI:33408 ! pnictogen oxoacid is_a: CHEBI:50007 ! antimony coordination entity [Term] id: CHEBI:36921 name: antimony oxoanion synonym: "antimony oxoanion" EXACT [ChEBI:] synonym: "antimony oxoanions" RELATED [ChEBI:] synonym: "oxoanions of antimony" RELATED [ChEBI:] is_a: CHEBI:33459 ! pnictogen oxoanion is_a: CHEBI:50007 ! antimony coordination entity [Term] id: CHEBI:36922 name: elemental antimony is_a: CHEBI:36919 ! antimony molecular entity [Term] id: CHEBI:36923 name: antimonate(1-) def: "An antimony oxoanion that has formula H2O4Sb." [] synonym: "[H]O[Sb]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[SbO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidoantimonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Sb" RELATED FORMULA [ChEBI:] synonym: "H2SbO4(-)" RELATED [IUPAC:] synonym: "InChI=1/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2/f2HO.2O.Sb/h2*1h;;;/q2*-1;;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=JCPLSHWCQUYGTN-SDOKFMGACL" RELATED InChIKey [ChEBI:] xref: Gmelin:323701 "Gmelin Registry Number" is_a: CHEBI:36921 ! antimony oxoanion relationship: is_conjugate_acid_of CHEBI:36924 ! antimonate(2-) relationship: is_conjugate_base_of CHEBI:30294 ! antimonic acid [Term] id: CHEBI:36924 name: antimonate(2-) def: "An antimony oxoanion that has formula HO4Sb." [] synonym: "[H]O[Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[SbO3(OH)](2-)" RELATED [IUPAC:] synonym: "HO4Sb" RELATED FORMULA [ChEBI:] synonym: "HSbO4(2-)" RELATED [IUPAC:] synonym: "hydrogen antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoantimonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1/fHO.3O.Sb/h1h;;;;/q-1;;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAGSZIYMKBMMC-AJYPFKAVCW" RELATED InChIKey [ChEBI:] xref: Gmelin:323700 "Gmelin Registry Number" is_a: CHEBI:36921 ! antimony oxoanion relationship: is_conjugate_acid_of CHEBI:30295 ! antimonate(3-) relationship: is_conjugate_base_of CHEBI:36923 ! antimonate(1-) [Term] id: CHEBI:36925 name: stiborane def: "An antimony hydride that has formula H5Sb." [] synonym: "[H][Sb]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "H5Sb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sb.5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QGKXPQUVEJEHQI-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "lambda(5)-stibane" EXACT IUPAC_NAME [IUPAC:] synonym: "stiborane" EXACT [IUPAC:] xref: Gmelin:504808 "Gmelin Registry Number" is_a: CHEBI:36918 ! antimony hydride is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:36926 name: but-2-enoyl-CoA alt_id: CHEBI:11531 alt_id: CHEBI:13921 def: "A butenoyl-CoA that has formula C25H40N7O17P3S." [] synonym: "2-Butenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "But-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-INTNGWMXDP" RELATED InChIKey [ChEBI:] synonym: "S-But-2-enoylcoenzyme A" RELATED [ChemIDplus:] xref: ChemIDplus:992-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C00877 "KEGG COMPOUND" is_a: CHEBI:22961 ! butenoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid relationship: is_conjugate_acid_of CHEBI:58669 ! but-2-enoyl-CoA(4-) [Term] id: CHEBI:36927 name: carbon-14 atom def: "A carbon atom that has formula C." [] synonym: "(14)6C" RELATED [IUPAC:] synonym: "(14)C" RELATED [IUPAC:] synonym: "[14C]" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon, isotope of mass 14" RELATED [ChemIDplus:] synonym: "carbon-14" RELATED [ChEBI:] synonym: "carbon-14" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-NJFSPNSNEG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14762-75-5 "CAS Registry Number" is_a: CHEBI:27594 ! carbon atom [Term] id: CHEBI:36928 name: carbon-13 atom def: "A carbon atom that has formula C." [] synonym: "(13)6C" RELATED [IUPAC:] synonym: "(13)C" RELATED [IUPAC:] synonym: "[13C]" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon, isotope of mass 13" RELATED [ChemIDplus:] synonym: "carbon-13" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon-13" RELATED [ChEBI:] synonym: "carbon-13 atom" EXACT [ChemIDplus:] synonym: "InChI=1/C/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-OUBTZVSYEI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14762-74-4 "CAS Registry Number" is_a: CHEBI:27594 ! carbon atom [Term] id: CHEBI:36929 name: carbon-11 atom def: "A carbon atom that has formula C." [] synonym: "(11)6C" RELATED [IUPAC:] synonym: "(11)C" RELATED [IUPAC:] synonym: "[11C]" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon, isotope of mass 11" RELATED [ChemIDplus:] synonym: "carbon-11" RELATED [ChEBI:] synonym: "carbon-11" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-BJUDXGSMEA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14333-33-6 "CAS Registry Number" is_a: CHEBI:27594 ! carbon atom [Term] id: CHEBI:36930 name: carbon-10 atom def: "A carbon atom that has formula C." [] synonym: "(10)6C" RELATED [IUPAC:] synonym: "(10)C" RELATED [IUPAC:] synonym: "[10C]" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon, isotope of mass 10" RELATED [ChemIDplus:] synonym: "carbon-10" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon-10" RELATED [ChEBI:] synonym: "InChI=1/C/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-YPZZEJLDES" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15578-68-4 "CAS Registry Number" is_a: CHEBI:27594 ! carbon atom [Term] id: CHEBI:36931 name: carbon-12 atom def: "A carbon atom that has formula C." [] synonym: "(12)6C" RELATED [IUPAC:] synonym: "(12)C" RELATED [IUPAC:] synonym: "[12C]" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon-12" RELATED [ChEBI:] synonym: "carbon-12" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=OKTJSMMVPCPJKN-IGMARMGPEQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:27594 ! carbon atom [Term] id: CHEBI:36932 name: oxygen-15 atom def: "The radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s." [] synonym: "(15)8O" RELATED [IUPAC:] synonym: "(15)O" RELATED [IUPAC:] synonym: "[15O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-BJUDXGSMER" RELATED InChIKey [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxygen, isotope of mass 15" RELATED [ChemIDplus:] synonym: "oxygen-15" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen-15" RELATED [ChEBI:] xref: ChemIDplus:13982-43-9 "CAS Registry Number" xref: Gmelin:316575 "Gmelin Registry Number" is_a: CHEBI:25805 ! oxygen atom [Term] id: CHEBI:36933 name: oxygen-19 atom def: "An oxygen atom that has formula O." [] synonym: "(19)8O" RELATED [IUPAC:] synonym: "(19)O" RELATED [IUPAC:] synonym: "[19O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1+3" RELATED InChI [ChEBI:] synonym: "InChIKey=QVGXLLKOCUKJST-AKLPVKDBEI" RELATED InChIKey [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxygen-19" RELATED [ChEBI:] synonym: "oxygen-19" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13982-18-8 "CAS Registry Number" is_a: CHEBI:25805 ! oxygen atom [Term] id: CHEBI:36934 name: nitrogen-15 atom def: "The stable isotope of nitrogen with relative atomic mass 15.000109. The least abundant (0.368 atom percent) isotope of naturally occurring nitrogen." [] synonym: "(15)7N" RELATED [IUPAC:] synonym: "(15)N" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "nitrogen, isotope of mass 15" RELATED [ChemIDplus:] synonym: "nitrogen-15" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen-15" RELATED [ChEBI:] xref: ChemIDplus:14390-96-6 "CAS Registry Number" is_a: CHEBI:25555 ! nitrogen atom [Term] id: CHEBI:36935 name: nitrogen-13 atom def: "The radioactive isotope of nitrogen with relative atomic mass 13.0057386. The longest-lived nitrogen radionuclide with half-life of 9.965 min." [] synonym: "(13)7N" RELATED [IUPAC:] synonym: "(13)N" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "nitrogen, isotope of mass 13" RELATED [ChemIDplus:] synonym: "nitrogen-13" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen-13" RELATED [ChEBI:] xref: ChemIDplus:13981-22-1 "CAS Registry Number" is_a: CHEBI:25555 ! nitrogen atom [Term] id: CHEBI:36936 name: nitrogen-16 atom synonym: "(16)7N" RELATED [IUPAC:] synonym: "(16)N" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "nitrogen, isotope of mass 16" RELATED [ChemIDplus:] synonym: "nitrogen-16" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen-16" RELATED [ChEBI:] xref: ChemIDplus:13981-62-9 "CAS Registry Number" is_a: CHEBI:25555 ! nitrogen atom [Term] id: CHEBI:36937 name: nitrogen-17 atom synonym: "(17)7N" RELATED [IUPAC:] synonym: "(17)N" RELATED [ChEBI:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "nitrogen-17" RELATED [ChEBI:] synonym: "nitrogen-17" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14914-35-3 "CAS Registry Number" is_a: CHEBI:25555 ! nitrogen atom [Term] id: CHEBI:36938 name: nitrogen-14 atom def: "The stable isotope of nitrogen with relative atomic mass 14.003074. The most abundant (99.63 atom percent) isotope of naturally occurring nitrogen." [] synonym: "(14)7N" RELATED [IUPAC:] synonym: "(14)N" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "nitrogen-14" RELATED [ChEBI:] synonym: "nitrogen-14" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25555 ! nitrogen atom [Term] id: CHEBI:36939 name: fluorine-18 atom def: "The radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min." [] synonym: "(18)9F" RELATED [IUPAC:] synonym: "(18)F" RELATED [IUPAC:] synonym: "[18F]" RELATED SMILES [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "fluorine, isotope of mass 18" RELATED [ChemIDplus:] synonym: "fluorine-18" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorine-18" RELATED [ChEBI:] synonym: "InChI=1/F/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKRFDGAMUMZLT-BJUDXGSMEF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13981-56-1 "CAS Registry Number" is_a: CHEBI:24061 ! fluorine atom [Term] id: CHEBI:36940 name: fluorine-19 atom def: "The stable isotope of fluorine with relative atomic mass 18.998403 and nuclear spin (1)/2." [] synonym: "(19)9F" RELATED [IUPAC:] synonym: "(19)F" RELATED [ChEBI:] synonym: "[19F]" RELATED SMILES [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "fluorine-19" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorine-19" RELATED [ChEBI:] synonym: "InChI=1/F/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=YCKRFDGAMUMZLT-IGMARMGPEV" RELATED InChIKey [ChEBI:] is_a: CHEBI:24061 ! fluorine atom [Term] id: CHEBI:36941 name: (S)-mandelonitrile alt_id: CHEBI:18491 alt_id: CHEBI:425 alt_id: CHEBI:44103 def: "A mandelonitrile that has formula C8H7NO." [] synonym: "(-)-mandelonitrile" RELATED [ChEBI:] synonym: "(2S)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-mandelonitrile" RELATED [ChEBI:] synonym: "(S)-Benzaldehyde cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "(S)-MANDELIC ACID NITRILE" RELATED [PDBeChem:] synonym: "(S)-Mandelonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNICRUQPODTGRU-MRVPVSSYBZ" RELATED InChIKey [ChEBI:] synonym: "l-mandelonitrile" RELATED [ChEBI:] synonym: "O[C@H](C#N)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3588634 "Beilstein Registry Number" xref: Beilstein:3588635 "Beilstein Registry Number" xref: KEGG COMPOUND:C02615 "KEGG COMPOUND" xref: PDBeChem:MNN "PDBeChem" is_a: CHEBI:16910 ! mandelonitrile relationship: is_enantiomer_of CHEBI:18450 ! (R)-mandelonitrile [Term] id: CHEBI:36942 name: pterin phosphate synonym: "pterin phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:26375 ! pterins is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36943 name: aryl phosphate synonym: "aryl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36944 name: steroid phosphate synonym: "steroid phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36945 name: sulfaniumyl group synonym: "-SH2(+)" RELATED [IUPAC:] synonym: "H2S" RELATED FORMULA [ChEBI:] synonym: "sulfaniumyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30488 ! sulfonium [Term] id: CHEBI:36946 name: thiourea alt_id: CHEBI:29331 alt_id: CHEBI:35015 alt_id: CHEBI:46065 alt_id: CHEBI:529993 def: "A member of the thioureas that has formula CH4N2S." [] synonym: "2-thiourea" RELATED [ChemIDplus:] synonym: "carbonothioic diamide" RELATED [IUPAC:] synonym: "CH4N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2NC(S)NH2" RELATED [ChEBI:] synonym: "InChI=1/CH4N2S/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMGDCJDMYOKAJW-UBUOBULFCT" RELATED InChIKey [ChEBI:] synonym: "NC(N)=S" RELATED SMILES [ChEBI:] synonym: "Thiocarbamid" RELATED [ChEBI:] synonym: "thiocarbamide" RELATED [NIST Chemistry WebBook:] synonym: "thiocarbonic acid diamide" RELATED [ChemIDplus:] synonym: "Thioharnstoff" RELATED [ChEBI:] synonym: "Thiokarbamid" RELATED [ChEBI:] synonym: "THIOUREA" EXACT [PDBeChem:] synonym: "thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiourea" EXACT [KEGG COMPOUND:] synonym: "tu" RELATED [IUPAC:] xref: Beilstein:605327 "Beilstein Registry Number" xref: ChemIDplus:62-56-6 "CAS Registry Number" xref: Gmelin:1604 "Gmelin Registry Number" xref: KEGG COMPOUND:62-56-6 "CAS Registry Number" xref: KEGG COMPOUND:C14415 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-56-6 "CAS Registry Number" xref: PDBeChem:TOU "PDBeChem" is_a: CHEBI:47857 ! ureas is_a: CHEBI:51276 ! thioureas relationship: has_functional_parent CHEBI:16199 ! urea relationship: has_functional_parent CHEBI:36958 ! carbonothioic O,O-acid [Term] id: CHEBI:36948 name: oxoalkyl phosphate synonym: "oxoalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36949 name: hydroxyalkyl phosphate synonym: "hydroxyalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36951 name: aminoacyl phosphate synonym: "aminoacyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:26051 ! phosphoamino acid [Term] id: CHEBI:36952 name: carboxyalkyl phosphate synonym: "carboxyalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36953 name: 2-benzothiophene def: "A member of the 2-benzothiophenes that has formula C8H6S." [] synonym: "2-benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo[c]thiophene" RELATED [NIST Chemistry WebBook:] synonym: "c1ccc2cscc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=LYTMVABTDYMBQK-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1280862 "Beilstein Registry Number" xref: ChemIDplus:270-82-6 "CAS Registry Number" xref: Gmelin:874374 "Gmelin Registry Number" xref: NIST Chemistry WebBook:270-82-6 "CAS Registry Number" is_a: CHEBI:35857 ! benzothiophene is_a: CHEBI:38837 ! 2-benzothiophenes [Term] id: CHEBI:36954 name: condensed ureas is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:16199 ! urea [Term] id: CHEBI:36955 name: triuret def: "A condensed urea that has formula C3H6N4O3." [] synonym: "2,4-diimidotricarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N4O3" RELATED FORMULA [ChEBI:] synonym: "carbonyldiurea" RELATED [ChemIDplus:] synonym: "dicarbamylurea" RELATED [ChemIDplus:] synonym: "diimidotricarbonic diamide" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)/f/h6-7H,4-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNVQBUHCOYRLPA-SEXJHTLYCD" RELATED InChIKey [ChEBI:] synonym: "N,N'-bis(aminocarbonyl)urea" RELATED [ChemIDplus:] synonym: "NC(=O)NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "tricarbonodiimidic diamide" RELATED [ChEBI:] synonym: "triuret" EXACT [IUPAC:] xref: Beilstein:1775136 "Beilstein Registry Number" xref: ChemIDplus:556-99-0 "CAS Registry Number" xref: Gmelin:240703 "Gmelin Registry Number" is_a: CHEBI:36954 ! condensed ureas [Term] id: CHEBI:36956 name: tetrauret def: "A condensed urea that has formula C4H7N5O4." [] synonym: "2,4,6-triimidotetracarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)/f/h7-9H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RVQZQLYGXXOJIM-KEXJAWJACZ" RELATED InChIKey [ChEBI:] synonym: "N-(aminocarbonyl)tricarbonodiimidic diamide" RELATED [IUPAC:] synonym: "NC(=O)NC(=O)NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "tetrauret" EXACT [IUPAC:] xref: Beilstein:1728076 "Beilstein Registry Number" is_a: CHEBI:36954 ! condensed ureas [Term] id: CHEBI:36957 name: selenourea def: "An urea that has formula CH4N2Se." [] synonym: "2-selenourea" RELATED [ChemIDplus:] synonym: "carbamimidoselenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH4N2Se" RELATED FORMULA [ChEBI:] synonym: "H2NC(Se)NH2" RELATED [ChEBI:] synonym: "InChI=1/CH4N2Se/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYKVLICPFCEZOF-UBUOBULFCT" RELATED InChIKey [ChEBI:] synonym: "NC(N)=[Se]" RELATED SMILES [ChEBI:] synonym: "Selenoharnstoff" RELATED [ChEBI:] synonym: "selenourea" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1734744 "Beilstein Registry Number" xref: ChemIDplus:630-10-4 "CAS Registry Number" xref: Gmelin:239756 "Gmelin Registry Number" xref: NIST Chemistry WebBook:630-10-4 "CAS Registry Number" is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:16199 ! urea [Term] id: CHEBI:36958 name: carbonothioic O,O-acid def: "A carbonothioic acid that has formula CH2O2S." [] synonym: "[C(OH)2S]" RELATED [ChEBI:] synonym: "carbonothioic O,O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] synonym: "dihydroxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "HO-CS-OH" RELATED [IUPAC:] synonym: "InChI=1/CH2O2S/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=WRWHFVRDUAQRIQ-IBIRENAJCS" RELATED InChIKey [ChEBI:] synonym: "OC(O)=S" RELATED SMILES [ChEBI:] xref: Beilstein:1847283 "Beilstein Registry Number" xref: Gmelin:100754 "Gmelin Registry Number" is_a: CHEBI:36960 ! carbonothioic acid relationship: is_tautomer_of CHEBI:36959 ! carbonothioic O,S-acid [Term] id: CHEBI:36959 name: carbonothioic O,S-acid def: "A carbonothioic acid that has formula CH2O2S." [] synonym: "[CO(OH)(SH)]" RELATED [ChEBI:] synonym: "carbonothioic O,S-acid" EXACT [IUPAC:] synonym: "carbonothioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] synonym: "HO-CO-SH" RELATED [IUPAC:] synonym: "hydroxidooxidosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2O2S/c2-1(3)4/h4H,(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDFRDWFLWVCOGP-QEZKKOIZCC" RELATED InChIKey [ChEBI:] synonym: "OC(S)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36960 ! carbonothioic acid relationship: is_tautomer_of CHEBI:36958 ! carbonothioic O,O-acid [Term] id: CHEBI:3696 name: cidofovir anhydrous alt_id: CHEBI:135817 alt_id: CHEBI:148701 alt_id: CHEBI:599324 alt_id: CHEBI:619139 alt_id: CHEBI:666483 def: "Cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients." [] synonym: "(S)-(3-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-hydroxypropan-2-yloxy)methylphosphonic acid" RELATED [ChEMBL:] synonym: "(S)-1-(3-hydroxy-2-phosphonomethoxypropyl)cytosine" RELATED [ChemIDplus:] synonym: "(S)-1-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:] synonym: "(S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine" RELATED [ChEMBL:] synonym: "(S)-HPMPC" RELATED [ChemIDplus:] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(S)-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:] synonym: "1-[(S)-3-hydroxy-2-(phosphonomethoxy)propyl]cytosine" RELATED [ChEMBL:] synonym: "[(S)-2-(4-Amino-2-oxo-2H-pyrimidin-1-yl)-1-hydroxymethyl-ethoxymethyl]-phosphonic acid" RELATED [ChEMBL:] synonym: "CDV" RELATED [DrugBank:] synonym: "Cidofovir" RELATED [KEGG COMPOUND:] synonym: "cidofovir" RELATED [ChEMBL:] synonym: "Cidofovir anhydrous" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1/f/h14-15H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFCHDSQECPREK-JECIRTJFDT" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:5080484 "Beilstein Registry Number" xref: ChemIDplus:113852-37-2 "CAS Registry Number" xref: DrugBank:DB00369 "DrugBank" xref: KEGG COMPOUND:113852-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C06909 "KEGG COMPOUND" xref: Patent:EP253412 "Patent" xref: Patent:US5142051 "Patent" is_a: CHEBI:26069 ! phosphonic acids is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:36044 ! antiviral drug relationship: is_conjugate_acid_of CHEBI:530615 ! cidofovir(2-) [Term] id: CHEBI:36960 name: carbonothioic acid synonym: "carbonothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] synonym: "H2CO2S" RELATED [IUPAC:] synonym: "thiocarbonic acid" RELATED [IUPAC:] is_a: CHEBI:35605 ! carbon oxoacid is_a: CHEBI:36961 ! chalcocarbonic acid [Term] id: CHEBI:36961 name: chalcocarbonic acid synonym: "chalcocarbonic acid" EXACT [ChEBI:] synonym: "chalcocarbonic acids" RELATED [ChEBI:] synonym: "chalcocarbonic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:36962 name: organochalcogen compound def: "An organochalcogen compound is a compound containing at least one carbon-chalcogen bond." [] synonym: "organochalcogen compound" EXACT [ChEBI:] synonym: "organochalcogen compounds" RELATED [ChEBI:] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:33304 ! chalcogen molecular entity [Term] id: CHEBI:36963 name: organooxygen compound def: "An organooxygen compound is a compound containing at least one carbon-oxygen bond." [] synonym: "organooxygen compound" EXACT [ChEBI:] synonym: "organooxygen compounds" RELATED [ChEBI:] is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:36964 name: carbonodithioic acid synonym: "carbonodithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] synonym: "dithiocarbonic acid" RELATED [IUPAC:] synonym: "H2COS2" RELATED [IUPAC:] is_a: CHEBI:36961 ! chalcocarbonic acid [Term] id: CHEBI:36965 name: carbonodithioic O,S-acid def: "A carbonodithioic acid that has formula CH2OS2." [] synonym: "[C(OH)S(SH)]" RELATED [ChEBI:] synonym: "carbonodithioic O,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] synonym: "HO-CS-SH" RELATED [IUPAC:] synonym: "hydroxidosulfanidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2OS2/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKOLWUPSYHWYAM-IBIRENAJCG" RELATED InChIKey [ChEBI:] synonym: "OC(S)=S" RELATED SMILES [ChEBI:] xref: Beilstein:1734863 "Beilstein Registry Number" is_a: CHEBI:36964 ! carbonodithioic acid relationship: is_tautomer_of CHEBI:36966 ! carbonodithioic S,S-acid [Term] id: CHEBI:36966 name: carbonodithioic S,S-acid def: "A carbonodithioic acid that has formula CH2OS2." [] synonym: "[CO(SH)2]" RELATED [ChEBI:] synonym: "carbonodithioic S,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] synonym: "HS-CO-SH" RELATED [IUPAC:] synonym: "InChI=1/CH2OS2/c2-1(3)4/h(H2,2,3,4)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKOLWUPSYHWYAM-ICLDPWEWCH" RELATED InChIKey [ChEBI:] synonym: "oxidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "SC(S)=O" RELATED SMILES [ChEBI:] xref: Gmelin:558373 "Gmelin Registry Number" is_a: CHEBI:36964 ! carbonodithioic acid relationship: is_tautomer_of CHEBI:36965 ! carbonodithioic O,S-acid [Term] id: CHEBI:36967 name: carbonotrithioic acid def: "A chalcocarbonic acid that has formula CH2S3." [] synonym: "[CS(SH)2]" RELATED [ChEBI:] synonym: "carbonotrithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2S3" RELATED FORMULA [ChEBI:] synonym: "H2CS3" RELATED [IUPAC:] synonym: "HS-CS-SH" RELATED [IUPAC:] synonym: "InChI=1/CH2S3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=HIZCIEIDIFGZSS-IBIRENAJCS" RELATED InChIKey [ChEBI:] synonym: "SC(S)=S" RELATED SMILES [ChEBI:] synonym: "sulfidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "trithiocarbonic acid" RELATED [ChemIDplus:] xref: Beilstein:1734864 "Beilstein Registry Number" xref: ChemIDplus:594-08-1 "CAS Registry Number" xref: Gmelin:164142 "Gmelin Registry Number" is_a: CHEBI:36961 ! chalcocarbonic acid is_a: CHEBI:50492 ! thiocarbonyl compound relationship: is_conjugate_acid_of CHEBI:50556 ! hydrogen trithiocarbonate [Term] id: CHEBI:36968 name: carbonotriselenoic acid def: "A chalcocarbonic acid that has formula CH2Se3." [] synonym: "[CSe(SeH)2]" RELATED [ChEBI:] synonym: "[SeH]C([SeH])=[Se]" RELATED SMILES [ChEBI:] synonym: "carbonotriselenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2Se3" RELATED FORMULA [ChEBI:] synonym: "H2CSe3" RELATED [IUPAC:] synonym: "HSe-CSe-SeH" RELATED [IUPAC:] synonym: "InChI=1/CH2Se3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=YWGQLJWVMZCYNE-IBIRENAJCW" RELATED InChIKey [ChEBI:] synonym: "selenidodiselanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "triselenocarbonic acid" RELATED [IUPAC:] xref: Beilstein:1847376 "Beilstein Registry Number" is_a: CHEBI:36961 ! chalcocarbonic acid [Term] id: CHEBI:36969 name: farnesoic acid synonym: "3,7,11-trimethyldodeca-2,6,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJHFZYAELPOJIV-WYUMXYHSCN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7548-13-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:36972 ! dodeca-2,6,10-trienoic acid [Term] id: CHEBI:3697 name: cilastatin alt_id: CHEBI:109454 alt_id: CHEBI:143261 alt_id: CHEBI:41538 def: "The thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4." [] synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid" RELATED [ChEMBL:] synonym: "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine" RELATED [ChEBI:] synonym: "(Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid" RELATED [ChEMBL:] synonym: "C16H26N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "cilastatin" RELATED INN [ChemIDplus:] synonym: "cilastatina" RELATED INN [ChemIDplus:] synonym: "cilastatine" RELATED INN [ChemIDplus:] synonym: "cilastatinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1/f/h18,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHSUYTOATWAVLW-LPXLPJDJDY" RELATED InChIKey [ChEBI:] xref: Beilstein:6895069 "Beilstein Registry Number" xref: ChEMBL:3495664 "PubMed citation" xref: ChemIDplus:82009-34-5 "CAS Registry Number" xref: DrugBank:DB01597 "DrugBank" xref: KEGG COMPOUND:82009-34-5 "CAS Registry Number" xref: KEGG COMPOUND:C01675 "KEGG COMPOUND" xref: KEGG DRUG:D07698 "KEGG DRUG" xref: Patent:EP48025 "Patent" xref: Patent:EP48301 "Patent" xref: Patent:EP72014 "Patent" xref: PDBeChem:CIL "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid relationship: has_role CHEBI:37670 ! protease inhibitor relationship: has_role CHEBI:59499 ! dipeptidase inhibitor relationship: is_conjugate_acid_of CHEBI:59512 ! cilastatin(1-) [Term] id: CHEBI:36970 name: vitamin B6 phosphate synonym: "vitamin B-6 phosphates" RELATED [JCBN:] synonym: "vitamin B6 phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester relationship: has_functional_parent CHEBI:27306 ! vitamin B6 relationship: has_role CHEBI:23357 ! cofactor [Term] id: CHEBI:36971 name: dodecatrienoic acid synonym: "C12H18O2" RELATED FORMULA [ChEBI:] synonym: "dodecatrienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid [Term] id: CHEBI:36972 name: dodeca-2,6,10-trienoic acid def: "A dodecatrienoic acid that has formula C12H18O2." [] synonym: "[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] synonym: "dodeca-2,6,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RDTZLVAIDUPJHK-NDKGDYFDCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:36971 ! dodecatrienoic acid [Term] id: CHEBI:36973 name: graphene def: "A single carbon layer of the graphite structure, describing its nature by analogy to a polycyclic aromatic hydrocarbon of quasi infinite size." [] synonym: "*c1c(*)c2c(*)c3c(*)c4c(*)c5c(*)c(*)c6c(*)c7c(*)c8c(*)c9c(*)c(*)c(*)c%10c(*)c%11c(*)c%12c(*)c%13c(*)c(*)c%14c(*)c%15c(*)c%16c(*)c(c1*)c2c1c3c2c4c3c5c6c4c7c5c8c(c9%10)c%11c6c%12c7c%13c%14c8c%15c(c%161)c2c1c3c4c(c56)c7c81" RELATED SMILES [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "graphene" EXACT [IUPAC:] synonym: "graphene layer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33415 ! elemental carbon [Term] id: CHEBI:36974 name: aminoglycoside phosphate synonym: "aminoglycoside phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:36976 name: nucleotide alt_id: CHEBI:13215 alt_id: CHEBI:13663 alt_id: CHEBI:7656 def: "A nucleotide is a nucleoside phosphate. It is composed of a nucleobase, a sugar moiety and one to three phosphate groups." [] synonym: "a nucleotide" RELATED [UniProt:] synonym: "Nucleotide" EXACT [KEGG COMPOUND:] synonym: "nucleotides" RELATED [ChEBI:] xref: KEGG COMPOUND:C00215 "KEGG COMPOUND" is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_part CHEBI:26020 ! phosphate relationship: has_part CHEBI:33838 ! nucleoside [Term] id: CHEBI:36977 name: hexagonal graphite def: "The thermodynamically stable form of graphite with an ABAB stacking sequence of the graphene layers. Hexagonal graphite is thermodynamically stable below approximately 2600 K and 6 GPa." [] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon(hP4)" EXACT IUPAC_NAME [IUPAC:] synonym: "graphite" RELATED [ChEBI:] synonym: "hexagonal graphite" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:38718 "Gmelin Registry Number" is_a: CHEBI:33418 ! graphite [Term] id: CHEBI:36978 name: rhombohedral graphite def: "A thermodynamically unstable allotropic form of graphite with an ABCABC stacking sequence of the layers." [] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "carbon(hR6)" EXACT IUPAC_NAME [IUPAC:] synonym: "rhombohedral graphite" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:46622 "Gmelin Registry Number" is_a: CHEBI:33418 ! graphite [Term] id: CHEBI:36979 name: N-glycosylpyridine synonym: "N-glycosylpyridines" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:36980 name: pyridine nucleotide synonym: "pyridine nucleotides" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:36981 name: flavin nucleotide synonym: "flavin nucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:36982 name: cyclic purine nucleotide synonym: "cyclic purine nucleotides" RELATED [ChEBI:] is_a: CHEBI:23447 ! cyclic nucleotide is_a: CHEBI:26395 ! purine nucleotide [Term] id: CHEBI:36983 name: cyclic pyrimidine nucleotide synonym: "cyclic pyrimidine nucleotides" RELATED [ChEBI:] is_a: CHEBI:23447 ! cyclic nucleotide is_a: CHEBI:26441 ! pyrimidine nucleotide [Term] id: CHEBI:36986 name: mesaconate(2-) alt_id: CHEBI:11622 alt_id: CHEBI:14584 alt_id: CHEBI:19700 synonym: "(2E)-2-methylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylfumarate" RELATED [KEGG COMPOUND:] synonym: "C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+/fC5H4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGQIOMVPPMNR-LZMVGVCBDG" RELATED InChIKey [ChEBI:] synonym: "Mesaconate" RELATED [KEGG COMPOUND:] synonym: "methylfumarate" RELATED [ChEBI:] xref: ChEBI:C01732 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29806 ! fumarate(2-) relationship: is_conjugate_base_of CHEBI:16600 ! mesaconic acid [Term] id: CHEBI:36987 name: 3'-deoxyribonucleoside synonym: "3'-deoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:23636 ! deoxyribonucleoside is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:36988 name: 5'-deoxyribonucleoside is_a: CHEBI:23636 ! deoxyribonucleoside [Term] id: CHEBI:36989 name: N-(adenosin-N(6)-ylcarbonyl)threonine is_a: CHEBI:22260 ! adenosines [Term] id: CHEBI:3699 name: cimetidine def: "An alkyl sulfide that has formula C10H16N6S." [] synonym: "1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine" RELATED [ChemIDplus:] synonym: "2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N6S" RELATED FORMULA [KEGG DRUG:] synonym: "Cimetag" RELATED BRAND_NAME [DrugBank:] synonym: "cimetidina" RELATED INN [ChemIDplus:] synonym: "cimetidine" RELATED INN [ChemIDplus:] synonym: "cimetidine" RELATED INN [ChEBI:] synonym: "cimetidinum" RELATED INN [ChemIDplus:] synonym: "CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/f/h12-13,15H/b14-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=AQIXAKUUQRKLND-YKQJGTDXDP" RELATED InChIKey [ChEBI:] synonym: "N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine" RELATED [ChEBI:] synonym: "Tagamet HB 200" RELATED BRAND_NAME [DrugBank:] synonym: "Ulcerfen" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:51481-61-9 "CAS Registry Number" xref: DrugBank:DB00501 "DrugBank" xref: KEGG COMPOUND:51481-61-9 "CAS Registry Number" xref: KEGG DRUG:D00295 "KEGG DRUG" xref: Patent:BE804144 "Patent" xref: Patent:US3950333 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:24780 ! imidazoles relationship: has_role CHEBI:37961 ! H2-receptor antagonist relationship: has_role CHEBI:50183 ! P450 inhibitor [Term] id: CHEBI:36991 name: C-glycosyl pyrimidine synonym: "C-glycosyl pyrimidines" RELATED [ChEBI:] is_a: CHEBI:37086 ! C-nucleoside [Term] id: CHEBI:36992 name: purine 2'-deoxyribonucleoside 3'-monophosphate synonym: "purine 2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:19252 ! 2'-deoxyribonucleoside 3'-monophosphate is_a: CHEBI:26388 ! purine 2'-deoxyribonucleoside monophosphate is_a: CHEBI:26390 ! purine 2'-deoxyribonucleotide [Term] id: CHEBI:36993 name: purine 2'-deoxyribonucleoside 5'-monophosphate synonym: "purine 2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:18241 ! 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:26388 ! purine 2'-deoxyribonucleoside monophosphate is_a: CHEBI:26390 ! purine 2'-deoxyribonucleotide [Term] id: CHEBI:36994 name: pyrimidine 2'-deoxyribonucleoside 3'-monophosphate synonym: "pyrimidine 2'-deoxyribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:19252 ! 2'-deoxyribonucleoside 3'-monophosphate is_a: CHEBI:26434 ! pyrimidine 2'-deoxyribonucleoside monophosphate is_a: CHEBI:26436 ! pyrimidine 2'-deoxyribonucleotide [Term] id: CHEBI:36995 name: pyrimidine 2'-deoxyribonucleoside 5'-monophosphate synonym: "pyrimidine 2'-deoxyribonucleoside 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:18241 ! 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:26434 ! pyrimidine 2'-deoxyribonucleoside monophosphate is_a: CHEBI:26436 ! pyrimidine 2'-deoxyribonucleotide [Term] id: CHEBI:36998 name: (4R,5R)-dethiobiotin def: "A dethiobiotin that has formula C10H18N2O3." [] synonym: "6-[(4R,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8-/m1/s1/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-OAASHRPUDH" RELATED InChIKey [ChEBI:] xref: Beilstein:958699 "Beilstein Registry Number" is_a: CHEBI:16691 ! dethiobiotin [Term] id: CHEBI:36999 name: perillic acid alt_id: CHEBI:25936 alt_id: CHEBI:29661 def: "A cyclohexenecarboxylic acid that has formula C10H14O2." [] synonym: "4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid" RELATED [ChEBI:] synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenylcyclohex-1-enecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDSMSBUVCWHORP-WXRBYKJCCX" RELATED InChIKey [ChEBI:] synonym: "Perillic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:7694-45-3 "CAS Registry Number" xref: KEGG COMPOUND:7694-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C11924 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090041 "LIPID MAPS instance" is_a: CHEBI:23483 ! cyclohexenecarboxylic acid relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:37000 name: (4S,5R)-dethiobiotin def: "A dethiobiotin that has formula C10H18N2O3." [] synonym: "6-[(4S,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1NC(=O)N[C@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-UJQALQFMDR" RELATED InChIKey [ChEBI:] xref: Beilstein:958698 "Beilstein Registry Number" is_a: CHEBI:16691 ! dethiobiotin relationship: is_enantiomer_of CHEBI:42280 ! (4R,5S)-dethiobiotin [Term] id: CHEBI:37001 name: imidazolidin-2-one alt_id: CHEBI:110050 def: "An imidazolidinone that has formula C3H6N2O." [] synonym: "1,3-ethyleneurea" RELATED [ChemIDplus:] synonym: "2-imidazolidinone" RELATED [NIST Chemistry WebBook:] synonym: "2-imidazolidone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxoimidazolidine" RELATED [NIST Chemistry WebBook:] synonym: "2-oxomidazolidine" RELATED [ChemIDplus:] synonym: "C3H6N2O" RELATED FORMULA [ChEBI:] synonym: "ethylene urea" RELATED [ChemIDplus:] synonym: "ethyleneurea" RELATED [ChemIDplus:] synonym: "imidazolid-2-one" RELATED [NIST Chemistry WebBook:] synonym: "imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=YAMHXTCMCPHKLN-NUMVZRSTCR" RELATED InChIKey [ChEBI:] synonym: "monoethyleneurea" RELATED [ChemIDplus:] synonym: "N,N'-ethyleneurea" RELATED [NIST Chemistry WebBook:] synonym: "O=C1NCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:106252 "Beilstein Registry Number" xref: ChemIDplus:120-93-4 "CAS Registry Number" xref: Gmelin:100867 "Gmelin Registry Number" xref: NIST Chemistry WebBook:120-93-4 "CAS Registry Number" xref: Patent:US3242044 "Patent" is_a: CHEBI:47857 ! ureas is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:37002 name: perillyl-CoA alt_id: CHEBI:25937 alt_id: CHEBI:29662 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25+,29-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OXKCUIYSFSJEKA-KWTRRZGSDV" RELATED InChIKey [ChEBI:] synonym: "Perillyl-CoA" EXACT [KEGG COMPOUND:] xref: ChEBI:c0677 "UM-BBD compID" xref: KEGG COMPOUND:C11929 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:36999 ! perillic acid [Term] id: CHEBI:37003 name: helium-6 atom def: "The radioactive isotope of helium with relative atomic mass 6.01889 and half-life of 806.7 ms." [] synonym: "(6)2He" RELATED [IUPAC:] synonym: "(6)He" RELATED [IUPAC:] synonym: "[6He]" RELATED SMILES [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "helium-6" RELATED [ChEBI:] synonym: "helium-6" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/He/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-NJFSPNSNEX" RELATED InChIKey [ChEBI:] is_a: CHEBI:30217 ! helium atom [Term] id: CHEBI:37004 name: helium-8 atom def: "The radioactive isotope of helium with relative atomic mass 8.03392 and half-life of 119.0 ms." [] synonym: "(8)2He" RELATED [IUPAC:] synonym: "(8)He" RELATED [IUPAC:] synonym: "[8He]" RELATED SMILES [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "helium-8" EXACT IUPAC_NAME [IUPAC:] synonym: "helium-8" RELATED [ChEBI:] synonym: "InChI=1/He/i1+4" RELATED InChI [ChEBI:] synonym: "InChIKey=SWQJXJOGLNCZEY-RNFDNDRNEZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:30217 ! helium atom [Term] id: CHEBI:37005 name: (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid def: "A 1-pyrroline-3-hydroxy-5-carboxylic acid that has formula C5H7NO3." [] synonym: "(2R,4S)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(C[C@H](O)C=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-NZPUMSKBDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:27391 ! 1-pyrroline-3-hydroxy-5-carboxylic acid relationship: is_enantiomer_of CHEBI:6151 ! (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid [Term] id: CHEBI:37007 name: nicotinamide dinucleotide synonym: "nicotinamide dinucleotides" RELATED [ChEBI:] is_a: CHEBI:25527 ! nicotinamide nucleotide is_a: CHEBI:47885 ! dinucleotide [Term] id: CHEBI:37008 name: nicotinic acid mononucleotide synonym: "nicotinic acid mononucleotides" RELATED [ChEBI:] is_a: CHEBI:25534 ! nicotinic acid nucleotide [Term] id: CHEBI:37009 name: ribonucleoside 3'-monophosphate alt_id: CHEBI:1351 alt_id: CHEBI:1355 alt_id: CHEBI:1356 alt_id: CHEBI:19858 alt_id: CHEBI:36997 synonym: "ribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26558 ! ribonucleoside monophosphate is_a: CHEBI:37013 ! ribonucleoside 3'-phosphate [Term] id: CHEBI:37010 name: ribonucleoside 5'-monophosphate alt_id: CHEBI:1976 alt_id: CHEBI:1977 alt_id: CHEBI:20500 alt_id: CHEBI:36996 synonym: "ribonucleoside 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26558 ! ribonucleoside monophosphate is_a: CHEBI:37015 ! ribonucleoside 5'-phosphate [Term] id: CHEBI:37011 name: 4-oxoproline alt_id: CHEBI:12041 alt_id: CHEBI:1923 def: "The 4-isomer of oxoproline." [] synonym: "4-oxoproline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Oxoproline" EXACT [KEGG COMPOUND:] synonym: "4-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFXAFXVXPMUQCQ-FZOZFQFYCI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CC(=O)CN1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01877 "KEGG COMPOUND" is_a: CHEBI:25801 ! oxoproline is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58670 ! 4-oxoprolinate [Term] id: CHEBI:37012 name: L-alpha-formylglycine alt_id: CHEBI:1020 alt_id: CHEBI:21210 def: "The L-enantiomer of alpha-formylglycine." [] synonym: "(2S)-2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminomalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Ammoniomalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "3-oxo-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTCKNXTTXDPJX-ODVHTPRODB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11822 "KEGG COMPOUND" is_a: CHEBI:17740 ! alpha-formylglycine is_a: CHEBI:20155 ! 3-oxo-amino acid relationship: has_functional_parent CHEBI:16977 ! L-alanine relationship: is_conjugate_acid_of CHEBI:58671 ! L-alpha-formylglycinate [Term] id: CHEBI:37013 name: ribonucleoside 3'-phosphate synonym: "ribonucleoside 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:16492 ! nucleoside 3'-phosphate is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:37014 name: 2'-deoxyribonucleoside 3'-phosphate synonym: "2'-deoxyribonucleoside 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:16492 ! nucleoside 3'-phosphate is_a: CHEBI:19260 ! 2'-deoxyribonucleotide [Term] id: CHEBI:37015 name: ribonucleoside 5'-phosphate synonym: "ribonucleoside 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:16701 ! nucleoside 5'-phosphate is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:37016 name: 2'-deoxyribonucleoside 5'-phosphate synonym: "2'-deoxyribonucleoside 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:16701 ! nucleoside 5'-phosphate is_a: CHEBI:19260 ! 2'-deoxyribonucleotide [Term] id: CHEBI:37017 name: carboxyamino group synonym: "-NH-COOH" RELATED [IUPAC:] synonym: "carboxyamino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2NO2" RELATED FORMULA [ChEBI:] synonym: "HOOC-NH-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:28616 ! carbamic acid [Term] id: CHEBI:37018 name: pyrimidine ribonucleoside 3'-monophosphate synonym: "pyrimidine ribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26443 ! pyrimidine ribonucleoside monophosphate is_a: CHEBI:26446 ! pyrimidine ribonucleotide is_a: CHEBI:37009 ! ribonucleoside 3'-monophosphate [Term] id: CHEBI:37020 name: purine ribonucleoside 3'-monophosphate synonym: "purine ribonucleoside 3'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26397 ! purine ribonucleoside monophosphate is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:37009 ! ribonucleoside 3'-monophosphate [Term] id: CHEBI:37021 name: purine ribonucleoside 5'-monophosphate synonym: "purine ribonucleoside 5'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26397 ! purine ribonucleoside monophosphate is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:37010 ! ribonucleoside 5'-monophosphate [Term] id: CHEBI:37022 name: amino-acid anion synonym: "amino acid anions" RELATED [ChEBI:] synonym: "amino-acid anion" EXACT [ChEBI:] synonym: "amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:37023 name: L-2-aminoadipic acid alt_id: CHEBI:21201 alt_id: CHEBI:244100 alt_id: CHEBI:46332 alt_id: CHEBI:6161 def: "The L-enantiomer of 2-aminoadipic acid." [] synonym: "(2S)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-aminohexanedioic acid" RELATED [ChemIDplus:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-ZEACDCQADD" RELATED InChIKey [ChEBI:] synonym: "L-2-Aminoadipate" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminoadipic acid" EXACT [KEGG COMPOUND:] synonym: "L-2-Aminohexanedioate" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Aminoadipate" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Aminoadipic acid" RELATED [KEGG COMPOUND:] synonym: "N[C@@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724348 "Beilstein Registry Number" xref: ChemIDplus:1118-90-7 "CAS Registry Number" xref: KEGG COMPOUND:542-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C00956 "KEGG COMPOUND" xref: PDBeChem:UN1 "PDBeChem" is_a: CHEBI:37024 ! 2-aminoadipic acid relationship: has_functional_parent CHEBI:30832 ! adipic acid relationship: is_conjugate_acid_of CHEBI:17082 ! L-2-aminoadipate(2-) relationship: is_conjugate_acid_of CHEBI:58672 ! L-2-aminoadipate(1-) relationship: is_enantiomer_of CHEBI:37025 ! D-2-aminoadipic acid [Term] id: CHEBI:37024 name: 2-aminoadipic acid alt_id: CHEBI:139221 alt_id: CHEBI:250551 def: "An amino dicarboxylic acid that has formula C6H11NO4." [] synonym: "2-aminoadipic acid" EXACT [ChemIDplus:] synonym: "2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminoadipic acid" RELATED [ChemIDplus:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-PSPNOWEWCJ" RELATED InChIKey [ChEBI:] synonym: "NC(CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724349 "Beilstein Registry Number" xref: ChemIDplus:1773077 "Beilstein Registry Number" xref: ChemIDplus:542-32-5 "CAS Registry Number" is_a: CHEBI:36164 ! amino dicarboxylic acid [Term] id: CHEBI:37025 name: D-2-aminoadipic acid def: "A 2-aminoadipic acid that has formula C6H11NO4." [] synonym: "(2R)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-IUHXBNEWDN" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724347 "Beilstein Registry Number" xref: ChemIDplus:7620-28-2 "CAS Registry Number" is_a: CHEBI:37024 ! 2-aminoadipic acid relationship: is_enantiomer_of CHEBI:37023 ! L-2-aminoadipic acid [Term] id: CHEBI:37027 name: (R,R)-2,2'-iminodipropanoic acid def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." [] synonym: "(2R,2'R)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'R)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-QKWCYWLYDC" RELATED InChIKey [ChEBI:] xref: Beilstein:1725224 "Beilstein Registry Number" is_a: CHEBI:857 ! 2,2'-iminodipropanoic acid relationship: is_enantiomer_of CHEBI:37029 ! (S,S)-2,2'-iminodipropanoic acid [Term] id: CHEBI:37028 name: meso-2,2'-iminodipropanoic acid def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." [] synonym: "(2R,2'S)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'S)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4+/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-CFMALSDHDB" RELATED InChIKey [ChEBI:] synonym: "meso-N-(1-carboxyethyl)-alanine" RELATED [UniProt:] xref: Beilstein:1725222 "Beilstein Registry Number" is_a: CHEBI:857 ! 2,2'-iminodipropanoic acid relationship: is_conjugate_acid_of CHEBI:37031 ! meso-2,2'-iminodipropanoate [Term] id: CHEBI:37029 name: (S,S)-2,2'-iminodipropanoic acid def: "A 2,2'-iminodipropanoic acid that has formula C6H11NO4." [] synonym: "(2S,2'S)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,2'S)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N[C@@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-ZNEITVLBDV" RELATED InChIKey [ChEBI:] xref: Beilstein:1725223 "Beilstein Registry Number" is_a: CHEBI:857 ! 2,2'-iminodipropanoic acid relationship: is_enantiomer_of CHEBI:37027 ! (R,R)-2,2'-iminodipropanoic acid [Term] id: CHEBI:3703 name: cinchonidine def: "8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis." [] synonym: "(-)-cinchonidine" RELATED [ChemIDplus:] synonym: "(8alpha,9R)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(8S,9R)-cinchonan-9-ol" RELATED [ChEBI:] synonym: "(8S,9R)-cinchonidine" RELATED [ChemIDplus:] synonym: "(R)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-quinolin-4-ylmethanol" RELATED [ChEBI:] synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "alpha-quinidine" RELATED [ChemIDplus:] synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cinchonidine" EXACT [KEGG COMPOUND:] synonym: "cinchovatine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMPWYEUPVWOPIM-KODHJQJWBQ" RELATED InChIKey [ChEBI:] synonym: "L-cinchonidine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:89690 "Beilstein Registry Number" xref: ChemIDplus:485-71-2 "CAS Registry Number" xref: KEGG COMPOUND:485-71-2 "CAS Registry Number" xref: KEGG COMPOUND:C11379 "KEGG COMPOUND" xref: KEGG DRUG:D07153 "KEGG DRUG" xref: NIST Chemistry WebBook:485-71-2 "CAS Registry Number" is_a: CHEBI:115155 ! (8xi)-cinchonan-9-ol is_a: CHEBI:50942 ! heterocyclic natural product is_a: CHEBI:51323 ! cinchona alkaloid relationship: has_parent_hydride CHEBI:59138 ! (8S)-cinchonan [Term] id: CHEBI:37030 name: 3-oxohexanoate def: "A carboxylic acid anion that has formula C6H9O3." [] synonym: "3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDCLDNALSPBWPQ-NXDDVFAVCV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C02122 "KEGG COMPOUND" is_a: CHEBI:29067 ! carboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate [Term] id: CHEBI:37031 name: meso-2,2'-iminodipropanoate def: "A 2,2'-iminodipropanoate that has formula C6H9NO4." [] synonym: "(2R,2'S)-2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'S)-2,2'-iminodipropanoate" RELATED [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-,4+/fC6H9NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-IJAVJBMJDY" RELATED InChIKey [ChEBI:] synonym: "meso-2,2'-iminodipropanoate" EXACT [IUBMB:] is_a: CHEBI:17560 ! 2,2'-iminodipropanoate relationship: is_conjugate_base_of CHEBI:37028 ! meso-2,2'-iminodipropanoic acid [Term] id: CHEBI:37032 name: 3-hydroxy-5-oxohexanoic acid def: "A 5-oxo monocarboxylic acid that has formula C6H10O4." [] synonym: "3-Hydroxy-5-ketohexanoic acid" RELATED [ChemIDplus:] synonym: "3-hydroxy-5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=APWDZEIBFNZVND-BGGKNDAXCD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:109138-72-9 "CAS Registry Number" is_a: CHEBI:35952 ! 5-oxo monocarboxylic acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:20051 ! 3-hydroxy-5-oxohexanoate [Term] id: CHEBI:37034 name: O-acetyl-D-homoserine def: "A O-acetylhomoserine that has formula C6H11NO4." [] synonym: "(2R)-4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXZBWSIAGGPCB-DSSQELMRDF" RELATED InChIKey [ChEBI:] xref: Beilstein:6966159 "Beilstein Registry Number" is_a: CHEBI:7671 ! O-acetylhomoserine relationship: has_functional_parent CHEBI:30654 ! D-homoserine relationship: is_enantiomer_of CHEBI:16288 ! O-acetyl-L-homoserine [Term] id: CHEBI:37035 name: 3-hydroxyhexanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C6H12O3." [] synonym: "3-Hydroxycaproic acid" RELATED [ChemIDplus:] synonym: "C6H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMGFDVTYHWBAG-FZOZFQFYCO" RELATED InChIKey [ChEBI:] xref: Beilstein:1721818 "Beilstein Registry Number" xref: ChemIDplus:10191-24-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01050012 "LIPID MAPS instance" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:20070 ! 3-hydroxyhexanoate [Term] id: CHEBI:37036 name: purine 2'-deoxyribonucleoside 5'-diphosphate synonym: "purine 2'-deoxyribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:16350 ! 2'-deoxyribonucleoside 5'-diphosphate is_a: CHEBI:26387 ! purine 2'-deoxyribonucleoside diphosphate is_a: CHEBI:26390 ! purine 2'-deoxyribonucleotide [Term] id: CHEBI:37037 name: pyrimidine 2'-deoxyribonucleoside 5'-diphosphate synonym: "pyrimidine 2'-deoxyribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:16350 ! 2'-deoxyribonucleoside 5'-diphosphate is_a: CHEBI:26433 ! pyrimidine 2'-deoxyribonucleoside diphosphate is_a: CHEBI:26436 ! pyrimidine 2'-deoxyribonucleotide [Term] id: CHEBI:37038 name: purine ribonucleoside 5'-diphosphate synonym: "purine ribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:26396 ! purine ribonucleoside diphosphate is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:37075 ! ribonucleoside 5'-diphosphate [Term] id: CHEBI:37039 name: pyrimidine ribonucleoside 5'-diphosphate synonym: "pyrimidine ribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:26442 ! pyrimidine ribonucleoside diphosphate is_a: CHEBI:26446 ! pyrimidine ribonucleotide is_a: CHEBI:37075 ! ribonucleoside 5'-diphosphate [Term] id: CHEBI:37040 name: C-nucleoside phosphate synonym: "C-nucleoside phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:37734 ! phosphoric ester relationship: has_functional_parent CHEBI:37086 ! C-nucleoside [Term] id: CHEBI:37041 name: N-methyl-2-oxoglutaramic acid alt_id: CHEBI:21750 alt_id: CHEBI:7306 def: "A 2-oxo monocarboxylic acid that has formula C6H9NO4." [] synonym: "5-(methylamino)-2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/f/h7,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MOIJYNHJLPUMNX-BVBTXPNWCE" RELATED InChIKey [ChEBI:] synonym: "N-Methyl-2-oxoglutaramate" RELATED [KEGG COMPOUND:] xref: Beilstein:1776489 "Beilstein Registry Number" xref: KEGG COMPOUND:C03623 "KEGG COMPOUND" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30882 ! 2-oxoglutaramic acid relationship: is_conjugate_acid_of CHEBI:17738 ! N-methyl-2-oxoglutaramate [Term] id: CHEBI:37042 name: purine 2'-deoxyribonucleoside 5'-triphosphate synonym: "purine 2'-deoxyribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:16381 ! 2'-deoxyribonucleoside 5'-triphosphate is_a: CHEBI:26389 ! purine deoxyribonucleoside triphosphate is_a: CHEBI:26390 ! purine 2'-deoxyribonucleotide [Term] id: CHEBI:37043 name: pyrimidine 2'-deoxyribonucleoside 5'-triphosphate synonym: "pyrimidine 2'-deoxyribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:16381 ! 2'-deoxyribonucleoside 5'-triphosphate is_a: CHEBI:26435 ! pyrimidine deoxyribonucleoside triphosphate is_a: CHEBI:26436 ! pyrimidine 2'-deoxyribonucleotide [Term] id: CHEBI:37044 name: pyrimidine ribonucleoside 5'-triphosphate synonym: "pyrimidine ribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:26444 ! pyrimidine ribonucleoside triphosphate is_a: CHEBI:26446 ! pyrimidine ribonucleotide is_a: CHEBI:37076 ! ribonucleoside 5'-triphosphate [Term] id: CHEBI:37045 name: purine ribonucleoside 5'-triphosphate synonym: "purine ribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:26398 ! purine ribonucleoside triphosphate is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:37076 ! ribonucleoside 5'-triphosphate [Term] id: CHEBI:37046 name: p-menth-8-en-3-one synonym: "1-Methyl-4-isopropenyl-3-cyclohexanone" RELATED [ChemIDplus:] synonym: "5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "CC1CCC(C(C)=C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMIANEGNSBUGDJ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Isopulegone" RELATED [ChemIDplus:] synonym: "p-menth-8-en-3-one" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:29606-79-9 "CAS Registry Number" is_a: CHEBI:25186 ! p-menthane monoterpenoid [Term] id: CHEBI:37047 name: (+)-cis-isopulegone alt_id: CHEBI:18444 alt_id: CHEBI:29455 def: "A p-menth-8-en-3-one that has formula C10H16O." [] synonym: "(+)-cis-Isopulegone" EXACT [KEGG COMPOUND:] synonym: "(2R,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C(C)=C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RMIANEGNSBUGDJ-RKDXNWHRBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2500102 "Beilstein Registry Number" xref: KEGG COMPOUND:C11951 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090043 "LIPID MAPS instance" is_a: CHEBI:37046 ! p-menth-8-en-3-one [Term] id: CHEBI:37049 name: (S)-3-hydroxyhexanoic acid def: "A 3-hydroxyhexanoic acid that has formula C6H12O3." [] synonym: "(3S)-3-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMGFDVTYHWBAG-ZEYBBFMUDI" RELATED InChIKey [ChEBI:] xref: Beilstein:172180 "Beilstein Registry Number" is_a: CHEBI:37035 ! 3-hydroxyhexanoic acid [Term] id: CHEBI:37050 name: 3-hydroxybutanoyl-CoA alt_id: CHEBI:1541 alt_id: CHEBI:20068 def: "An acyl-CoA that has formula C25H42N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxybutyryl-coa" RELATED [ChemIDplus:] synonym: "3-Hydroxybutyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "beta-Hydroxybutyryl-coa" RELATED [ChemIDplus:] synonym: "beta-Hydroxybutyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "Coenzyme A, S-(3-hydroxybutanoate)" RELATED [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-UEBPNBBRDP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2871-66-1 "CAS Registry Number" xref: KEGG COMPOUND:C05116 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15517 ! butyryl-CoA relationship: has_functional_parent CHEBI:20067 ! 3-hydroxybutyric acid [Term] id: CHEBI:37051 name: 3-hydroxy-2-methylbutanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C5H10O3." [] synonym: "3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-methylbutyric acid" RELATED [ChEBI:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXDRERIMPLZLU-QDQILVOLCU" RELATED InChIKey [ChEBI:] xref: Beilstein:1747118 "Beilstein Registry Number" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:37052 name: (2S,3S)-3-hydroxy-2-methylbutanoic acid def: "A 3-hydroxy-2-methylbutanoic acid that has formula C5H10O3." [] synonym: "(2S,3S)-3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VEXDRERIMPLZLU-VEIKDWDODK" RELATED InChIKey [ChEBI:] xref: Beilstein:2323118 "Beilstein Registry Number" is_a: CHEBI:37051 ! 3-hydroxy-2-methylbutanoic acid [Term] id: CHEBI:37054 name: 3-hydroxybutyrate alt_id: CHEBI:606863 synonym: "3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHBMMWSBFZVSSR-PEBFBRNQCU" RELATED InChIKey [ChEBI:] xref: Beilstein:4127635 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:20067 ! 3-hydroxybutyric acid [Term] id: CHEBI:37055 name: 4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid synonym: "4-{[(2-amino-3,4-dihydro-4-oxopteridin-6-yl)methyl]amino}benzoic acid" RELATED [JCBN:] synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h20,22H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-UNJAEYECCQ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2ncc(CNc3ccc(cc3)C(O)=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "pteroic acid" RELATED [JCBN:] xref: Beilstein:325845 "Beilstein Registry Number" is_a: CHEBI:38794 ! pteroic acid relationship: has_functional_parent CHEBI:44992 ! 2-aminopteridin-4(3H)-one relationship: is_conjugate_acid_of CHEBI:37078 ! 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate relationship: is_tautomer_of CHEBI:27623 ! 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid relationship: is_tautomer_of CHEBI:37066 ! 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid [Term] id: CHEBI:37056 name: nucleoside tetraphosphate synonym: "nucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:37057 name: 2'-deoxyribonucleoside tetraphosphate synonym: "2'-deoxyribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37056 ! nucleoside tetraphosphate [Term] id: CHEBI:37058 name: ribonucleoside tetraphosphate synonym: "ribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37056 ! nucleoside tetraphosphate [Term] id: CHEBI:37059 name: purine nucleoside tetraphosphate synonym: "purine nucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37056 ! nucleoside tetraphosphate [Term] id: CHEBI:3706 name: cinerin I def: "A pyrethrin that has formula C20H28O3." [] synonym: "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopentanecarboxylate" RELATED [ChemIDplus:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "Cinerin I" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMTFEIJHMMQUJI-DFKXKMKHBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2158745 "Beilstein Registry Number" xref: ChemIDplus:97-12-1 "CAS Registry Number" xref: KEGG COMPOUND:97-12-1 "CAS Registry Number" xref: KEGG COMPOUND:C09845 "KEGG COMPOUND" is_a: CHEBI:39098 ! pyrethrins [Term] id: CHEBI:37060 name: pyrimidine nucleoside tetraphosphate synonym: "pyrimidine nucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37056 ! nucleoside tetraphosphate [Term] id: CHEBI:37061 name: pyrimidine deoxyribonucleoside tetraphosphate synonym: "pyrimidine deoxyribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37057 ! 2'-deoxyribonucleoside tetraphosphate is_a: CHEBI:37060 ! pyrimidine nucleoside tetraphosphate [Term] id: CHEBI:37062 name: pyrimidine ribonucleoside tetraphosphate synonym: "pyrimidine ribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37058 ! ribonucleoside tetraphosphate is_a: CHEBI:37060 ! pyrimidine nucleoside tetraphosphate [Term] id: CHEBI:37063 name: purine ribonucleoside tetraphosphate synonym: "purine ribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37058 ! ribonucleoside tetraphosphate is_a: CHEBI:37059 ! purine nucleoside tetraphosphate [Term] id: CHEBI:37064 name: purine deoxyribonucleoside tetraphosphate synonym: "purine deoxyribonucleoside tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37057 ! 2'-deoxyribonucleoside tetraphosphate is_a: CHEBI:37059 ! purine nucleoside tetraphosphate [Term] id: CHEBI:37065 name: purine 2'-deoxyribonucleoside 5'-tetraphosphate synonym: "purine 2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:26390 ! purine 2'-deoxyribonucleotide is_a: CHEBI:37064 ! purine deoxyribonucleoside tetraphosphate is_a: CHEBI:37073 ! 2'-deoxyribonucleoside 5'-tetraphosphate [Term] id: CHEBI:37066 name: 4-\{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid def: "A pteroic acid that has formula C14H12N6O3." [] synonym: "4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h19,22H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-MTYWULPUCN" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(=O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:9723949 "Beilstein Registry Number" is_a: CHEBI:38794 ! pteroic acid relationship: is_tautomer_of CHEBI:27623 ! 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid relationship: is_tautomer_of CHEBI:37055 ! 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid [Term] id: CHEBI:37067 name: purine ribonucleoside 5'-tetraphosphate synonym: "purine ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:37063 ! purine ribonucleoside tetraphosphate is_a: CHEBI:37077 ! ribonucleoside 5'-tetraphosphate [Term] id: CHEBI:37068 name: pyrimidine ribonucleoside 5'-tetraphosphate synonym: "pyrimidine ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:26446 ! pyrimidine ribonucleotide is_a: CHEBI:37062 ! pyrimidine ribonucleoside tetraphosphate is_a: CHEBI:37077 ! ribonucleoside 5'-tetraphosphate [Term] id: CHEBI:37069 name: pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphate synonym: "pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:26436 ! pyrimidine 2'-deoxyribonucleotide is_a: CHEBI:37061 ! pyrimidine deoxyribonucleoside tetraphosphate is_a: CHEBI:37073 ! 2'-deoxyribonucleoside 5'-tetraphosphate [Term] id: CHEBI:3707 name: cinerin II def: "A pyrethrin that has formula C21H28O5." [] synonym: "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cinerin II" EXACT [KEGG COMPOUND:] synonym: "COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHCRDCOTRILILT-WOBDGSLYBL" RELATED InChIKey [ChEBI:] xref: Beilstein:2178019 "Beilstein Registry Number" xref: ChemIDplus:121-20-0 "CAS Registry Number" xref: KEGG COMPOUND:121-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C09846 "KEGG COMPOUND" is_a: CHEBI:39098 ! pyrethrins [Term] id: CHEBI:37070 name: 2-methylbutyric acid def: "A methylbutyric acid that has formula C5H10O2." [] synonym: "2-methybutyric acid" RELATED [ChemIDplus:] synonym: "2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "alpha-methyl butyric acid" RELATED [LIPID MAPS:] synonym: "alpha-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "butane-2-carboxylic acid" RELATED [ChEBI:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "ethylmethylacetic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-BRMMOCHJCC" RELATED InChIKey [ChEBI:] synonym: "methylethylacetic acid" RELATED [ChemIDplus:] xref: Beilstein:1098537 "Beilstein Registry Number" xref: ChemIDplus:116-53-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01020072 "LIPID MAPS instance" xref: NIST Chemistry WebBook:116-53-0 "CAS Registry Number" is_a: CHEBI:38653 ! methylbutyric acid relationship: is_conjugate_acid_of CHEBI:48946 ! 2-methylbutyrate [Term] id: CHEBI:37073 name: 2'-deoxyribonucleoside 5'-tetraphosphate synonym: "2'-deoxyribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37016 ! 2'-deoxyribonucleoside 5'-phosphate [Term] id: CHEBI:37075 name: ribonucleoside 5'-diphosphate synonym: "ribonucleoside 5'-diphosphates" RELATED [ChEBI:] is_a: CHEBI:37015 ! ribonucleoside 5'-phosphate [Term] id: CHEBI:37076 name: ribonucleoside 5'-triphosphate synonym: "ribonucleoside 5'-triphosphates" RELATED [ChEBI:] is_a: CHEBI:37015 ! ribonucleoside 5'-phosphate [Term] id: CHEBI:37077 name: ribonucleoside 5'-tetraphosphate synonym: "ribonucleoside 5'-tetraphosphates" RELATED [ChEBI:] is_a: CHEBI:37015 ! ribonucleoside 5'-phosphate [Term] id: CHEBI:37078 name: 4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate def: "A pteroate that has formula C14H11N6O3." [] synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1/fC14H11N6O3/h20H,15H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-YRWYNFFHCR" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2ncc(CNc3ccc(cc3)C([O-])=O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] is_a: CHEBI:38793 ! pteroate relationship: is_conjugate_base_of CHEBI:37055 ! 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid relationship: is_tautomer_of CHEBI:26376 ! 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate [Term] id: CHEBI:37079 name: 2-methylacetoacetic acid synonym: "2-Methyl-3-oxo-butyric acid" RELATED [ChemIDplus:] synonym: "2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GCXJINGJZAOJHR-QDQILVOLCT" RELATED InChIKey [ChEBI:] xref: Beilstein:1209561 "Beilstein Registry Number" xref: ChemIDplus:2382-59-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:19680 ! 2-methylacetoacetate [Term] id: CHEBI:37080 name: acrylate alt_id: CHEBI:13721 alt_id: CHEBI:35937 def: "A monocarboxylic acid anion that has formula C3H3O2." [] synonym: "2-propenoate" RELATED [ChemIDplus:] synonym: "2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "[O-]C(=O)C=C" RELATED SMILES [ChEBI:] synonym: "C3H3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1/fC3H3O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIXOWILDQLNWCW-SIBDFBDLCX" RELATED InChIKey [ChEBI:] synonym: "prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Propenoate" RELATED [KEGG COMPOUND:] xref: Beilstein:3535778 "Beilstein Registry Number" xref: Beilstein:3931336 "Beilstein Registry Number" xref: ChemIDplus:10344-93-1 "CAS Registry Number" xref: Gmelin:323518 "Gmelin Registry Number" xref: KEGG COMPOUND:C00511 "KEGG COMPOUND" xref: UM-BBD:c0113 "UM-BBD compID" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18308 ! acrylic acid [Term] id: CHEBI:37081 name: 3-aminobutanoic acid synonym: "3-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminobutyric acid" RELATED [ChEBI:] synonym: "beta-Aminobutyric acid" RELATED [ChemIDplus:] synonym: "C4H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC(N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=OQEBBZSWEGYTPG-BRMMOCHJCS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:541-48-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:37083 name: cis-glycoluril def: "A glycoluril that has formula C4H6N4O2." [] synonym: "[H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "cis-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "GLYCOLURIL" RELATED [PDBeChem:] synonym: "InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+/f/h5-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VPVSTMAPERLKKM-VULYJZGWDX" RELATED InChIKey [ChEBI:] xref: Beilstein:5153 "Beilstein Registry Number" xref: PDBeChem:GLL "PDBeChem" is_a: CHEBI:42946 ! glycoluril [Term] id: CHEBI:37084 name: 3-hydroxyisovaleric acid synonym: "3-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxyisovaleric acid" RELATED [ChemIDplus:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Hmb-d6" RELATED [ChemIDplus:] synonym: "InChI=1/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AXFYFNCPONWUHW-BRMMOCHJCO" RELATED InChIKey [ChEBI:] xref: Beilstein:1743952 "Beilstein Registry Number" xref: ChemIDplus:625-08-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:37085 name: trans-glycoluril def: "A glycoluril that has formula C4H6N4O2." [] synonym: "[H][C@@]12NC(=O)N[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2-/f/h5-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VPVSTMAPERLKKM-QAVAKWGEDY" RELATED InChIKey [ChEBI:] synonym: "trans-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:42946 ! glycoluril [Term] id: CHEBI:37086 name: C-nucleoside is_a: CHEBI:20857 ! C-glycosyl compound [Term] id: CHEBI:37088 name: anthrol synonym: "anthracenol" EXACT IUPAC_NAME [IUPAC:] synonym: "anthrol" EXACT [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:71036-28-7 "CAS Registry Number" is_a: CHEBI:37507 ! anthracenol [Term] id: CHEBI:37089 name: ortho-fused tricyclic hydrocarbon synonym: "ortho-fused tricyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:35427 ! ortho-fused polycyclic hydrocarbon is_a: CHEBI:51119 ! tricyclic hydrocarbon [Term] id: CHEBI:37090 name: 1-anthrol def: "An anthrol that has formula C14H10O." [] synonym: "1-anthracenol" RELATED [ChemIDplus:] synonym: "1-anthrol" EXACT [ChemIDplus:] synonym: "1-hydroxyanthracene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-anthrol" RELATED [ChemIDplus:] synonym: "alpha-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "anthracen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUVQKFGNPGZBII-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:] xref: Beilstein:1869102 "Beilstein Registry Number" xref: ChemIDplus:610-50-4 "CAS Registry Number" xref: NIST Chemistry WebBook:610-50-4 "CAS Registry Number" is_a: CHEBI:37088 ! anthrol [Term] id: CHEBI:37091 name: 2-anthrol def: "An anthrol that has formula C14H10O." [] synonym: "2-anthracenol" RELATED [ChemIDplus:] synonym: "2-anthranol" RELATED [ChemIDplus:] synonym: "2-anthrol" EXACT [ChemIDplus:] synonym: "2-hydroxyanthracene" RELATED [NIST Chemistry WebBook:] synonym: "anthracen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BQBWUVWMUXGILF-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:1910178 "Beilstein Registry Number" xref: ChemIDplus:613-14-9 "CAS Registry Number" xref: NIST Chemistry WebBook:613-14-9 "CAS Registry Number" is_a: CHEBI:37088 ! anthrol [Term] id: CHEBI:37092 name: 2'-deoxycytidine phosphate synonym: "2'-deoxycytidine phosphates" RELATED [ChEBI:] is_a: CHEBI:23621 ! deoxycytidine phosphate [Term] id: CHEBI:37093 name: 3'-deoxycytidine phosphate is_a: CHEBI:23621 ! deoxycytidine phosphate [Term] id: CHEBI:37094 name: (1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene def: "A 1,2-epoxy-1,2-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aS,9aR)-1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALTXUIJFJAHUPS-KGLIPLIRBC" RELATED InChIKey [ChEBI:] synonym: "O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12" RELATED SMILES [ChEBI:] xref: Beilstein:1426469 "Beilstein Registry Number" is_a: CHEBI:28668 ! 1,2-epoxy-1,2-dihydrophenanthrene relationship: is_enantiomer_of CHEBI:37095 ! (1R,2S)-1,2-epoxy-1,2-dihydrophenanthrene [Term] id: CHEBI:37095 name: (1R,2S)-1,2-epoxy-1,2-dihydrophenanthrene def: "A 1,2-epoxy-1,2-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aR,9aS)-1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALTXUIJFJAHUPS-UONOGXRCBN" RELATED InChIKey [ChEBI:] synonym: "O1[C@H]2C=Cc3c(ccc4ccccc34)[C@@H]12" RELATED SMILES [ChEBI:] xref: Beilstein:1426470 "Beilstein Registry Number" is_a: CHEBI:28668 ! 1,2-epoxy-1,2-dihydrophenanthrene relationship: is_enantiomer_of CHEBI:37094 ! (1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene [Term] id: CHEBI:37096 name: adenosine 5'-phosphate synonym: "adenosine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:22256 ! adenosine phosphate [Term] id: CHEBI:37097 name: adenosine 3'-phosphate synonym: "adenosine 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:22256 ! adenosine phosphate [Term] id: CHEBI:37098 name: 3-hydroxyoctanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C6H16O3." [] synonym: "3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NDPLAKGOSZHTPH-KZFATGLACI" RELATED InChIKey [ChEBI:] xref: Beilstein:1722650 "Beilstein Registry Number" xref: Beilstein:1760767 "Beilstein Registry Number" xref: ChemIDplus:14292-27-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01050021 "LIPID MAPS instance" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid [Term] id: CHEBI:37099 name: (R)-3-hydroxyoctanoic acid def: "A 3-hydroxyoctanoic acid that has formula C6H16O3." [] synonym: "(3R)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "C6H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NDPLAKGOSZHTPH-WHOHDODWDR" RELATED InChIKey [ChEBI:] xref: Beilstein:1722648 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050314 "LIPID MAPS instance" is_a: CHEBI:37098 ! 3-hydroxyoctanoic acid relationship: is_enantiomer_of CHEBI:37100 ! (S)-3-hydroxyoctanoic acid [Term] id: CHEBI:371 name: (S)-1-pyrroline-5-carboxylic acid def: "A 1-pyrroline-5-carboxylic acid that has formula C5H7NO2." [] synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "[H][C@]1(CCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-XWEZEGGSDC" RELATED InChIKey [ChEBI:] synonym: "L-1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] xref: Beilstein:9254517 "Beilstein Registry Number" xref: KEGG COMPOUND:C03912 "KEGG COMPOUND" is_a: CHEBI:1372 ! 1-pyrroline-5-carboxylic acid relationship: is_conjugate_acid_of CHEBI:17388 ! (S)-1-pyrroline-5-carboxylate relationship: is_enantiomer_of CHEBI:36750 ! (R)-1-pyrroline-5-carboxylic acid [Term] id: CHEBI:37100 name: (S)-3-hydroxyoctanoic acid def: "A 3-hydroxyoctanoic acid that has formula C6H16O3." [] synonym: "(3S)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "C6H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NDPLAKGOSZHTPH-OXBADOFXDG" RELATED InChIKey [ChEBI:] xref: Beilstein:1722649 "Beilstein Registry Number" is_a: CHEBI:37098 ! 3-hydroxyoctanoic acid relationship: is_enantiomer_of CHEBI:37099 ! (R)-3-hydroxyoctanoic acid [Term] id: CHEBI:37101 name: (3R,4S)-3,4-epoxy-3,4-dihydrophenanthrene def: "A 3,4-epoxy-3,4-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aR,9cS)-1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHJAOFFXDWCMOC-TZMCWYRMBL" RELATED InChIKey [ChEBI:] synonym: "O1[C@@H]2C=Cc3ccc4ccccc4c3[C@H]12" RELATED SMILES [ChEBI:] xref: Beilstein:1426466 "Beilstein Registry Number" is_a: CHEBI:25955 ! 3,4-epoxy-3,4-dihydrophenanthrene relationship: is_enantiomer_of CHEBI:37103 ! (3S,4R)-3,4-epoxy-3,4-dihydrophenanthrene [Term] id: CHEBI:37102 name: nucleoside pentaphosphate synonym: "nucleoside pentaphosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:37103 name: (3S,4R)-3,4-epoxy-3,4-dihydrophenanthrene def: "A 3,4-epoxy-3,4-dihydrophenanthrene that has formula C14H10O." [] synonym: "(1aS,9cR)-1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHJAOFFXDWCMOC-JSGCOSHPBD" RELATED InChIKey [ChEBI:] synonym: "O1[C@H]2C=Cc3ccc4ccccc4c3[C@@H]12" RELATED SMILES [ChEBI:] xref: Beilstein:1426467 "Beilstein Registry Number" xref: Beilstein:5259620 "Beilstein Registry Number" is_a: CHEBI:25955 ! 3,4-epoxy-3,4-dihydrophenanthrene relationship: is_enantiomer_of CHEBI:37101 ! (3R,4S)-3,4-epoxy-3,4-dihydrophenanthrene [Term] id: CHEBI:37105 name: 2-aminopteridin-4(1H)-one def: "A pterin that has formula C6H5N5O." [] synonym: "2-amino-1H-pteridin-4-one" RELATED [ChemIDplus:] synonym: "2-amino-4(1H)-pteridinone" RELATED [ChemIDplus:] synonym: "2-aminopteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h10H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNXQXTQTPAJEJL-HYFQGNCWCI" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(=O)c2nccnc2[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:976851 "Beilstein Registry Number" xref: ChemIDplus:2236-60-4 "CAS Registry Number" is_a: CHEBI:26374 ! pterin relationship: is_tautomer_of CHEBI:18265 ! 2-aminopteridin-4-ol relationship: is_tautomer_of CHEBI:44992 ! 2-aminopteridin-4(3H)-one [Term] id: CHEBI:37107 name: 7-methyl-3-oxooctanoic acid def: "A 3-oxo monocarboxylic acid that has formula C9H16O3." [] synonym: "7-methyl-3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMJVYQBHXHOGRX-WXRBYKJCCU" RELATED InChIKey [ChEBI:] xref: Beilstein:4858725 "Beilstein Registry Number" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:37108 ! 7-methyloctanoic acid [Term] id: CHEBI:37108 name: 7-methyloctanoic acid def: "A branched-chain saturated fatty acid that has formula C9H18O2." [] synonym: "7-methyl caprylic acid" RELATED [LIPID MAPS:] synonym: "7-methylcaprylic acid" RELATED [ChEBI:] synonym: "7-methyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZOYHFBNQHPJRQ-KZFATGLACX" RELATED InChIKey [ChEBI:] xref: Beilstein:1752332 "Beilstein Registry Number" xref: ChemIDplus:693-19-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01020003 "LIPID MAPS instance" is_a: CHEBI:39417 ! branched-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid [Term] id: CHEBI:37109 name: monoatomic thallium synonym: "atomic thallium" RELATED [ChEBI:] synonym: "Tl" RELATED FORMULA [ChEBI:] is_a: CHEBI:37113 ! elemental thallium [Term] id: CHEBI:37110 name: thallium molecular entity synonym: "thallium compounds" RELATED [ChEBI:] synonym: "thallium molecular entities" RELATED [ChEBI:] synonym: "thallium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:30440 ! thallium [Term] id: CHEBI:37111 name: gallium molecular entity synonym: "gallium compounds" RELATED [ChEBI:] synonym: "gallium molecular entities" RELATED [ChEBI:] synonym: "gallium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:49631 ! gallium atom [Term] id: CHEBI:37112 name: indium molecular entity synonym: "indium compounds" RELATED [ChEBI:] synonym: "indium molecular entities" RELATED [ChEBI:] synonym: "indium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:30430 ! indium atom [Term] id: CHEBI:37113 name: elemental thallium is_a: CHEBI:37110 ! thallium molecular entity [Term] id: CHEBI:37114 name: elemental indium is_a: CHEBI:37112 ! indium molecular entity [Term] id: CHEBI:37115 name: monoatomic indium synonym: "atomic indium" RELATED [ChEBI:] synonym: "In" RELATED FORMULA [ChEBI:] is_a: CHEBI:37114 ! elemental indium [Term] id: CHEBI:37116 name: diindium def: "An elemental indium that has formula In2." [] synonym: "[In]#[In]" RELATED SMILES [ChEBI:] synonym: "diindium" EXACT IUPAC_NAME [IUPAC:] synonym: "In2" RELATED [IUPAC:] synonym: "In2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2In" RELATED InChI [ChEBI:] synonym: "InChIKey=QYHNIMDZIYANJH-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "indium dimer" RELATED [NIST Chemistry WebBook:] xref: Gmelin:1081 "Gmelin Registry Number" xref: NIST Chemistry WebBook:61178-97-0 "CAS Registry Number" is_a: CHEBI:37114 ! elemental indium [Term] id: CHEBI:37117 name: thallium monochloride def: "A thallium molecular entity that has formula ClTl." [] synonym: "[TlCl]" RELATED [ChEBI:] synonym: "chloridothallium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl[Tl]" RELATED SMILES [ChEBI:] synonym: "ClTl" RELATED FORMULA [ChEBI:] synonym: "InChI=1/ClH.Tl/h1H;/q;+1/p-1/fCl.Tl/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GBECUEIQVRDUKB-OYUVNTSXCS" RELATED InChIKey [ChEBI:] synonym: "thallium chloride" RELATED [ChemIDplus:] synonym: "thallium monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thallous chloride" RELATED [NIST Chemistry WebBook:] synonym: "TlCl" RELATED [IUPAC:] xref: ChemIDplus:7791-12-0 "CAS Registry Number" xref: Gmelin:13669 "Gmelin Registry Number" xref: Gmelin:25486 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7791-12-0 "CAS Registry Number" is_a: CHEBI:36093 ! inorganic chloride salt is_a: CHEBI:37110 ! thallium molecular entity [Term] id: CHEBI:37118 name: dithallium synonym: "[Tl]#[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Tl" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFCREGJOCVASG-UHFFFAOYAG" RELATED InChIKey [ChEBI:] is_a: CHEBI:37113 ! elemental thallium [Term] id: CHEBI:37119 name: gallanyl group synonym: "-GaH2" RELATED [IUPAC:] synonym: "GaH2" RELATED FORMULA [ChEBI:] synonym: "gallanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Ga-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30427 ! gallane [Term] id: CHEBI:37120 name: guanosine 3'-phosphate synonym: "guanosine 3'-phosphates" RELATED [ChEBI:] is_a: CHEBI:24455 ! guanosine phosphate [Term] id: CHEBI:37121 name: guanosine 5'-phosphate synonym: "guanosine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:24455 ! guanosine phosphate [Term] id: CHEBI:37123 name: nucleoside bisphosphate synonym: "nucleoside bisphosphates" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:37124 name: guanosine bisphosphate synonym: "guanosine bisphosphates" RELATED [ChEBI:] is_a: CHEBI:24455 ! guanosine phosphate is_a: CHEBI:37123 ! nucleoside bisphosphate [Term] id: CHEBI:37125 name: 5-hydroxy monocarboxylic acid synonym: "5-hydroxy monocarboxylic acid" EXACT [ChEBI:] synonym: "5-hydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:37126 name: rubidium molecular entity synonym: "rubidium compounds" RELATED [ChEBI:] synonym: "rubidium molecular entities" RELATED [ChEBI:] synonym: "rubidium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:33322 ! rubidium atom [Term] id: CHEBI:37127 name: 3-methylbut-2-enoic acid alt_id: CHEBI:288688 synonym: "3,3-Dimethylacrylic acid" RELATED [ChemIDplus:] synonym: "3-Methyl-2-butenoic acid" RELATED [ChemIDplus:] synonym: "3-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylcrotonic acid" RELATED [ChemIDplus:] synonym: "beta,beta-Dimethacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta-Dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-Methylcrotonic acid;" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YYPNJNDODFVZLE-BRMMOCHJCJ" RELATED InChIKey [ChEBI:] synonym: "SENECIC ACID" RELATED [NIST Chemistry WebBook:] synonym: "Senecioic acid" RELATED [ChemIDplus:] xref: Beilstein:1720305 "Beilstein Registry Number" xref: ChemIDplus:541-47-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01020097 "LIPID MAPS instance" xref: NIST Chemistry WebBook:541-47-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid [Term] id: CHEBI:37128 name: caesium molecular entity synonym: "caesium compounds" RELATED [ChEBI:] synonym: "caesium molecular entities" RELATED [ChEBI:] synonym: "caesium molecular entity" EXACT [ChEBI:] synonym: "cesium compounds" RELATED [ChEBI:] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:30514 ! caesium atom [Term] id: CHEBI:37129 name: francium molecular entity synonym: "francium compounds" RELATED [ChEBI:] synonym: "francium molecular entities" RELATED [ChEBI:] synonym: "francium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:33323 ! francium atom [Term] id: CHEBI:37130 name: caeside def: "A caesium molecular entity that has formula Cs." [] synonym: "[Cs-]" RELATED SMILES [ChEBI:] synonym: "caeside" EXACT IUPAC_NAME [IUPAC:] synonym: "caeside(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "caeside(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd(-)" RELATED [IUPAC:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cs/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFFJFSFVERDMBQ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:37128 ! caesium molecular entity [Term] id: CHEBI:37131 name: strontium molecular entity synonym: "strontium compounds" RELATED [ChEBI:] synonym: "strontium molecular entities" RELATED [ChEBI:] synonym: "strontium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:33324 ! strontium atom [Term] id: CHEBI:37132 name: strontium(1+) def: "A strontium cation that has formula Sr." [] synonym: "[Sr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sr/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDEYBKUQZKVQLI-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "Sr(+)" RELATED [IUPAC:] synonym: "strontium cation" RELATED [NIST Chemistry WebBook:] synonym: "strontium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:192773 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14701-18-9 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:39129 ! strontium cation [Term] id: CHEBI:37133 name: barium molecular entity synonym: "barium compounds" RELATED [ChEBI:] synonym: "barium molecular entities" RELATED [ChEBI:] synonym: "barium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:32594 ! barium atom [Term] id: CHEBI:37134 name: elemental barium is_a: CHEBI:37133 ! barium molecular entity [Term] id: CHEBI:37136 name: barium(2+) alt_id: CHEBI:32593 alt_id: CHEBI:34552 alt_id: CHEBI:49494 def: "A barium cation that has formula Ba." [] synonym: "[Ba++]" RELATED SMILES [ChEBI:] synonym: "Ba" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ba(2+)" RELATED [IUPAC:] synonym: "Ba2+" RELATED [KEGG COMPOUND:] synonym: "Barium" RELATED [KEGG COMPOUND:] synonym: "BARIUM ION" RELATED [PDBeChem:] synonym: "barium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ba/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDFCIPNJCBUZJN-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-12-4 "CAS Registry Number" xref: Gmelin:6848 "Gmelin Registry Number" xref: KEGG COMPOUND:C13881 "KEGG COMPOUND" xref: PDBeChem:BA "PDBeChem" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:39125 ! barium cation [Term] id: CHEBI:37137 name: barium(1+) def: "A barium cation that has formula Ba." [] synonym: "[Ba+]" RELATED SMILES [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "Ba(+)" RELATED [IUPAC:] synonym: "barium cation" RELATED [NIST Chemistry WebBook:] synonym: "barium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ba/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZMBEOVSCFWSKC-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Gmelin:15181 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16541-35-8 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:39125 ! barium cation [Term] id: CHEBI:37138 name: astatine molecular entity synonym: "astatine compounds" RELATED [ChEBI:] synonym: "astatine molecular entities" RELATED [ChEBI:] synonym: "astatine molecular entity" EXACT [ChEBI:] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:30415 ! astatine atom [Term] id: CHEBI:37139 name: elemental astatine is_a: CHEBI:37138 ! astatine molecular entity [Term] id: CHEBI:37140 name: hydrogen halide synonym: "hydrogen halide" EXACT [IUPAC:] synonym: "hydrogen halides" RELATED [ChEBI:] synonym: "hydrogen halides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33405 ! hydracid [Term] id: CHEBI:37141 name: organobromine compound def: "A compound containing at least one carbon-bromine bond." [] synonym: "bromoorganic compound" RELATED [ChEBI:] synonym: "organobromine compounds" RELATED [ChEBI:] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:36684 ! organohalogen compound [Term] id: CHEBI:37142 name: organoiodine compound def: "An organoiodine compound is a compound containing at least one carbon-iodine bond." [] synonym: "organoiodine compound" EXACT [ChEBI:] synonym: "organoiodine compounds" RELATED [ChEBI:] is_a: CHEBI:24860 ! iodine molecular entity is_a: CHEBI:36684 ! organohalogen compound [Term] id: CHEBI:37143 name: organofluorine compound def: "An organofluorine compound is a compound containing at least one carbon-fluorine bond." [] synonym: "fluoroorganic compound" RELATED [ChEBI:] synonym: "fluoroorganic compounds" RELATED [ChEBI:] synonym: "fluoroorganics" RELATED [ChEBI:] synonym: "fluororganische Verbindungen" RELATED [ChEBI:] synonym: "organofluorine compound" EXACT [ChEBI:] synonym: "organofluorine compounds" RELATED [ChEBI:] is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:36684 ! organohalogen compound [Term] id: CHEBI:37144 name: epichlorohydrin alt_id: CHEBI:18720 alt_id: CHEBI:34737 synonym: "(chloromethyl)ethylene oxide" RELATED [ChemIDplus:] synonym: "(RS)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "1-Chloro-2,3-epoxypropane" RELATED [KEGG COMPOUND:] synonym: "2,3-epoxypropyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloro-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "alpha-epichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "chloromethyloxirane" RELATED [ChemIDplus:] synonym: "ClCC1CO1" RELATED SMILES [ChEBI:] synonym: "Epichlorohydrin" EXACT [KEGG COMPOUND:] synonym: "gamma-chloropropylene oxide" RELATED [UM-BBD:] synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLQWZUYTZBJKN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:79785 "Beilstein Registry Number" xref: ChEBI:c0077 "UM-BBD compID" xref: ChemIDplus:106-89-8 "CAS Registry Number" xref: ChemIDplus:13403-37-7 "CAS Registry Number" xref: Gmelin:164180 "Gmelin Registry Number" xref: KEGG COMPOUND:106-89-8 "CAS Registry Number" xref: KEGG COMPOUND:C14449 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-89-8 "CAS Registry Number" xref: NIST Chemistry WebBook:13403-37-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:38685 ! 1,2-epoxypropane [Term] id: CHEBI:37145 name: (S)-epichlorohydrin def: "An epichlorohydrin that has formula C3H5ClO." [] synonym: "(2S)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(chloromethyl)oxirane" RELATED [ChemIDplus:] synonym: "(S)-epichlorohydrin" EXACT [ChemIDplus:] synonym: "[H][C@@]1(CCl)CO1" RELATED SMILES [ChEBI:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLQWZUYTZBJKN-GSVOUGTGBD" RELATED InChIKey [ChEBI:] xref: Beilstein:5725852 "Beilstein Registry Number" xref: ChemIDplus:1420784 "Beilstein Registry Number" xref: ChemIDplus:67843-74-7 "CAS Registry Number" is_a: CHEBI:37144 ! epichlorohydrin relationship: has_functional_parent CHEBI:28985 ! (R)-1,2-epoxypropane relationship: is_enantiomer_of CHEBI:18662 ! (R)-epichlorohydrin [Term] id: CHEBI:37146 name: molybdopterin dinucleotide synonym: "molybdopterin dinucleotides" RELATED [ChEBI:] is_a: CHEBI:47885 ! dinucleotide [Term] id: CHEBI:37147 name: dibromobenzene synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "dibromobenzene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37149 ! bromobenzenes [Term] id: CHEBI:37148 name: bromoarene def: "A compound derived from an arene by replacing a hydrogen atom with a bromine atom." [] synonym: "aryl bromide" RELATED [ChEBI:] synonym: "aryl bromides" RELATED [ChEBI:] synonym: "bromoarenes" RELATED [ChEBI:] is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:50887 ! haloarene [Term] id: CHEBI:37149 name: bromobenzenes is_a: CHEBI:37148 ! bromoarene [Term] id: CHEBI:37150 name: 1,4-dibromobenzene alt_id: CHEBI:424055 def: "A dibromobenzene that has formula C6H4Br2." [] synonym: "1,4-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Brc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=SWJPEBQEEAHIGZ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "p-bromophenyl bromide" RELATED [ChemIDplus:] synonym: "p-dibromobenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1904543 "Beilstein Registry Number" xref: ChemIDplus:106-37-6 "CAS Registry Number" xref: Gmelin:122878 "Gmelin Registry Number" xref: NIST Chemistry WebBook:106-37-6 "CAS Registry Number" is_a: CHEBI:37147 ! dibromobenzene [Term] id: CHEBI:37151 name: 1,3-dibromobenzene def: "A dibromobenzene that has formula C6H4Br2." [] synonym: "1,3-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Brc1cccc(Br)c1" RELATED SMILES [ChEBI:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSRLURSZEMLAFO-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "m-dibromobenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1904538 "Beilstein Registry Number" xref: ChemIDplus:108-36-1 "CAS Registry Number" xref: Gmelin:363342 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-36-1 "CAS Registry Number" is_a: CHEBI:37147 ! dibromobenzene [Term] id: CHEBI:37152 name: 1,2-dibromobenzene def: "A dibromobenzene that has formula C6H4Br2." [] synonym: "1,2-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Brc1ccccc1Br" RELATED SMILES [ChEBI:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQONPSCCEXUXTQ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "o-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "ortho-dibromobenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:970241 "Beilstein Registry Number" xref: ChemIDplus:583-53-9 "CAS Registry Number" xref: Gmelin:130950 "Gmelin Registry Number" xref: NIST Chemistry WebBook:583-53-9 "CAS Registry Number" is_a: CHEBI:37147 ! dibromobenzene [Term] id: CHEBI:37153 name: protein serine/threonine phosphatase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:37154 name: fumarate(1-) def: "A hydrogen butenedioate that has formula C4H3O4." [] synonym: "(2E)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "(2E)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "hydrogen fumarate" RELATED [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+/fC4H3O4/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-RKEVCGPUDU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:1906438 "Beilstein Registry Number" xref: Gmelin:325290 "Gmelin Registry Number" is_a: CHEBI:37155 ! hydrogen butenedioate relationship: is_conjugate_acid_of CHEBI:29806 ! fumarate(2-) relationship: is_conjugate_base_of CHEBI:18012 ! fumaric acid [Term] id: CHEBI:37155 name: hydrogen butenedioate def: "A dicarboxylic acid monoanion that has formula C4H3O4." [] synonym: "3-carboxyacrylate" RELATED [IUPAC:] synonym: "3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/fC4H3O4/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-LEVFODPLCY" RELATED InChIKey [ChEBI:] xref: Beilstein:5244783 "Beilstein Registry Number" xref: Gmelin:1342303 "Gmelin Registry Number" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:36180 ! butenedioate relationship: is_conjugate_base_of CHEBI:22958 ! butenedioic acid [Term] id: CHEBI:37156 name: maleate(1-) def: "A hydrogen butenedioate that has formula C4H3O4." [] synonym: "(2Z)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "(2Z)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "Hmale" RELATED [IUPAC:] synonym: "hydrogen maleate" RELATED [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-/fC4H3O4/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZCYOOQTPOCHFL-AIWHYUOLDD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3537457 "Beilstein Registry Number" xref: Gmelin:325289 "Gmelin Registry Number" is_a: CHEBI:37155 ! hydrogen butenedioate relationship: is_conjugate_acid_of CHEBI:30780 ! maleate(2-) relationship: is_conjugate_base_of CHEBI:18300 ! maleic acid [Term] id: CHEBI:37157 name: 3-oxodecanoic acid def: "A 3-oxo monocarboxylic acid that has formula C10H18O3." [] synonym: "3-ketodecanoic acid" RELATED [ChEBI:] synonym: "3-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXTHWTPUTHTODU-XWKXFZRBCA" RELATED InChIKey [ChEBI:] xref: Beilstein:1769971 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060028 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30813 ! decanoic acid [Term] id: CHEBI:37158 name: bromocarboxylic acid is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:37159 name: bromocarboxylic acid anion is_a: CHEBI:29067 ! carboxylic acid anion is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:3716 name: cinoxacin alt_id: CHEBI:314701 def: "6,7-Methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections." [] synonym: "1-ethyl-4-oxo-1,4-dihydro[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta[b]naphthalene-7-carboxylic acid" RELATED [ChEMBL:] synonym: "C12H10N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "cinoxacin" RELATED INN [ChemIDplus:] synonym: "cinoxacine" RELATED INN [ChemIDplus:] synonym: "cinoxacino" RELATED INN [ChemIDplus:] synonym: "cinoxacinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=VDUWPHTZYNWKRN-WYUMXYHSCG" RELATED InChIKey [ChEBI:] xref: Beilstein:1084304 "Beilstein Registry Number" xref: ChEMBL:3005575 "PubMed citation" xref: ChemIDplus:28657-80-9 "CAS Registry Number" xref: DrugBank:DB00827 "DrugBank" xref: KEGG DRUG:D00872 "KEGG DRUG" xref: Patent:DE2005104 "Patent" xref: Patent:US3669965 "Patent" is_a: CHEBI:25754 ! oxo carboxylic acid is_a: CHEBI:38770 ! cinnolines relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:37160 name: fumarylacetic acid def: "A 4-oxohex-2-enedioic acid that has formula C6H6O5." [] synonym: "(2E)-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-ROUMROLXDZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1706839 "Beilstein Registry Number" xref: Beilstein:1771080 "Beilstein Registry Number" is_a: CHEBI:19672 ! 4-oxohex-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:37161 ! fumarylacetate [Term] id: CHEBI:37161 name: fumarylacetate def: "A 4-oxohex-2-enedioate that has formula C6H4O5." [] synonym: "(2E)-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+/fC6H4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SOXXPQLIZIPMIZ-HSYYUSDKDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:12040 ! 4-oxohex-2-enedioate relationship: is_conjugate_base_of CHEBI:37160 ! fumarylacetic acid [Term] id: CHEBI:37162 name: trans-dodec-2-enoic acid def: "A dodec-2-enoic acid that has formula C12H22O2." [] synonym: "(2E)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-lauroleic acid" RELATED [LIPID MAPS:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWGRNGPMLVJQH-DMJSUHDXDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1722819 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030037 "LIPID MAPS instance" is_a: CHEBI:38371 ! dodec-2-enoic acid [Term] id: CHEBI:37163 name: glucan alt_id: CHEBI:24255 alt_id: CHEBI:5392 def: "Polysaccharides composed of glucose residues." [] synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "glucan" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucan" EXACT [KEGG COMPOUND:] synonym: "glucans" RELATED [ChEBI:] xref: ChemIDplus:9037-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C01379 "KEGG COMPOUND" is_a: CHEBI:37164 ! homopolysaccharide [Term] id: CHEBI:37164 name: homopolysaccharide def: "Glycans composed of a single type of monosaccharide residue. They are named by replacing the ending '-ose' of the sugar by '-an'." [] synonym: "homoglycan" RELATED [IUPAC:] synonym: "homopolysaccharide" EXACT IUPAC_NAME [IUPAC:] synonym: "homopolysaccharides" RELATED [ChEBI:] is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:37165 name: galactan alt_id: CHEBI:24134 alt_id: CHEBI:5249 def: "Polysaccharides composed of galactose residues." [] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "galactan" EXACT IUPAC_NAME [IUPAC:] synonym: "Galactan" EXACT [KEGG COMPOUND:] synonym: "galactans" RELATED [ChEBI:] xref: KEGG COMPOUND:C05796 "KEGG COMPOUND" is_a: CHEBI:37164 ! homopolysaccharide [Term] id: CHEBI:37166 name: xylan alt_id: CHEBI:10077 alt_id: CHEBI:27335 def: "Polysaccharides composed of xylose residues." [] synonym: "(C5H7O4R)n.(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "xylan" EXACT IUPAC_NAME [IUPAC:] synonym: "Xylan" EXACT [KEGG COMPOUND:] synonym: "xylans" RELATED [ChEBI:] xref: KEGG COMPOUND:9014-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C00707 "KEGG COMPOUND" is_a: CHEBI:37164 ! homopolysaccharide [Term] id: CHEBI:37167 name: lambda-carrageenan def: "A carrageenan that has formula (C12H17O19S3)n." [] synonym: "(1->4)-2,6-di-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-2-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H17O19S3)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1/fC24H36O39S6/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=CFLYIPGVTFOQCI-NYTMUGTPDM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:9064-57-7 "CAS Registry Number" is_a: CHEBI:3435 ! carrageenan [Term] id: CHEBI:37168 name: iota-carrageenan def: "A carrageenan that has formula (C12H16O15S2)n." [] synonym: "(1->4)-3,6-anhydro-2-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H16O15S2)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1/fC24H34O31S4/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QIDSWKFAPCTSKL-CSSPOUEODK" RELATED InChIKey [ChEBI:] synonym: "iota-carrageenans" RELATED [UniProt:] xref: Beilstein:9964333 "Beilstein Registry Number" xref: ChemIDplus:9062-07-1 "CAS Registry Number" is_a: CHEBI:3435 ! carrageenan [Term] id: CHEBI:37169 name: organogermanium compound def: "An organogermanium compound is a compound containing at least one carbon-germanium bond." [] synonym: "organogermanium compound" EXACT [ChEBI:] synonym: "organogermanium compounds" RELATED [ChEBI:] is_a: CHEBI:33584 ! germanium molecular entity [Term] id: CHEBI:37171 name: silanols def: "Hydroxy derivatives of silanes SinH2n+1OH." [] synonym: "silanols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46890 ! silicon hydroxide [Term] id: CHEBI:37172 name: silanes def: "Saturated silicon hydrides, analogues of the alkanes; i.e. compounds of the general formula SinH2n+2." [] synonym: "silanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:37173 name: silanol def: "A member of the silanols that has formula H4OSi." [] synonym: "[H][Si]([H])([H])O" RELATED SMILES [ChEBI:] synonym: "H4OSi" RELATED FORMULA [ChEBI:] synonym: "hydroxysilane" RELATED [ChemIDplus:] synonym: "InChI=1/H4OSi/c1-2/h1H,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCPYDCQAZCOKTP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "silanol" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14475-38-8 "CAS Registry Number" xref: Gmelin:384 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14475-38-8 "CAS Registry Number" is_a: CHEBI:37171 ! silanols [Term] id: CHEBI:37174 name: disilanol def: "A silanol that has formula H6OSi2." [] synonym: "[H][Si]([H])([H])[Si]([H])([H])O" RELATED SMILES [ChEBI:] synonym: "disilanol" EXACT IUPAC_NAME [IUPAC:] synonym: "H6OSi2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H6OSi2/c1-3-2/h1H,3H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GKOZKEKDBJADSV-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Gmelin:1009 "Gmelin Registry Number" xref: NIST Chemistry WebBook:87963-93-7 "CAS Registry Number" is_a: CHEBI:37171 ! silanols relationship: has_parent_hydride CHEBI:30597 ! disilane [Term] id: CHEBI:37175 name: organic hydride synonym: "organic hydrides" RELATED [ChEBI:] is_a: CHEBI:33692 ! hydrides [Term] id: CHEBI:37176 name: mononuclear parent hydride synonym: "mononuclear hydride" RELATED [ChEBI:] synonym: "mononuclear hydrides" RELATED [IUPAC:] synonym: "mononuclear parent hydrides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33692 ! hydrides [Term] id: CHEBI:37177 name: arsole def: "Any tautomer of the cyclic organoarsenic chemical compound with formula C4H5As, whose structure is isoelectronic to that of pyrrole except that an As atom is substituted for N." [] synonym: "arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:287-77-4 "CAS Registry Number" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:38414 ! arsoles [Term] id: CHEBI:37178 name: 2H-arsole def: "That one of the three tautomers of arsole that has the double bonds at positions 1 and 3." [] synonym: "2H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC=[As]1" RELATED SMILES [ChEBI:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FSEACDQJKJPNJR-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37177 ! arsole relationship: is_tautomer_of CHEBI:33131 ! 1H-arsole relationship: is_tautomer_of CHEBI:37179 ! 3H-arsole [Term] id: CHEBI:37179 name: 3H-arsole def: "That one of the three tautomers of arsole that has the double bonds at positions 1 and 4." [] synonym: "3H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=C[As]=C1" RELATED SMILES [ChEBI:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WOPPANRSKRFKTL-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:37177 ! arsole relationship: is_tautomer_of CHEBI:33131 ! 1H-arsole relationship: is_tautomer_of CHEBI:37178 ! 2H-arsole [Term] id: CHEBI:37180 name: tetrahydridosulfur def: "A sulfur hydride that has formula H4S." [] synonym: "[H]S([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "H4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4S/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=WNDHBMUTTTWRJA-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "lambda(4)-sulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfurane" RELATED [ChEBI:] synonym: "tetrahydridosulfur" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:308 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:37181 name: trihydridoiodine def: "A mononuclear parent hydride that has formula H3I." [] synonym: "[H]I([H])[H]" RELATED SMILES [ChEBI:] synonym: "H3I" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3I/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPMSZXWCZKCHLQ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "iodinane" RELATED [ChEBI:] synonym: "lambda(3)-iodane" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoiodine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:37182 name: dihydridotin def: "A tin hydride that has formula H2Sn." [] synonym: "[H][Sn][H]" RELATED SMILES [ChEBI:] synonym: "[SnH2]" RELATED [IUPAC:] synonym: "dihydridotin" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Sn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Sn.2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLGIDLDDXHSYFE-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "SnH2" RELATED [IUPAC:] synonym: "tin dihydride" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:49031 "Gmelin Registry Number" is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:37183 ! tin hydride [Term] id: CHEBI:37183 name: tin hydride synonym: "hydrides of tin" RELATED [ChEBI:] synonym: "tin hydrides" RELATED [ChEBI:] is_a: CHEBI:27008 ! tin molecular entity is_a: CHEBI:37761 ! metal hydride [Term] id: CHEBI:37184 name: lead hydride synonym: "hydrides of lead" RELATED [ChEBI:] synonym: "lead hydrides" RELATED [ChEBI:] is_a: CHEBI:37185 ! lead coordination entity is_a: CHEBI:37761 ! metal hydride [Term] id: CHEBI:37185 name: lead coordination entity synonym: "lead coordination compounds" RELATED [ChEBI:] synonym: "lead coordination entities" RELATED [ChEBI:] synonym: "lead coordination entity" EXACT [ChEBI:] is_a: CHEBI:33585 ! lead molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:37186 name: lead tetrafluoride def: "A lead coordination entity that has formula F4Pb." [] synonym: "[PbF4]" RELATED [MolBase:] synonym: "F4Pb" RELATED FORMULA [ChEBI:] synonym: "F[Pb](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Pb/h4*1H;/q;;;;+4/p-4/f4F.Pb/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=YAFKGUAJYKXPDI-IPWPGNOFCM" RELATED InChIKey [ChEBI:] synonym: "lead fluoride" RELATED [NIST Chemistry WebBook:] synonym: "lead tetrafluoride" EXACT [ChemIDplus:] synonym: "lead(IV) fluoride" RELATED [NIST Chemistry WebBook:] synonym: "PbF4" RELATED [IUPAC:] synonym: "tetrafluoridolead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroplumbane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-59-7 "CAS Registry Number" xref: Gmelin:2498 "Gmelin Registry Number" xref: MolBase:1361 "MolBase" xref: NIST Chemistry WebBook:7783-59-7 "CAS Registry Number" is_a: CHEBI:37185 ! lead coordination entity relationship: has_parent_hydride CHEBI:30181 ! plumbane [Term] id: CHEBI:37187 name: lead nitrate def: "An inorganic nitrate salt that has formula N2O6Pb." [] synonym: "[Pb(NO3)2]" RELATED [MolBase:] synonym: "Blei(II)-nitrat" RELATED [ChEBI:] synonym: "InChI=1/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RLJMLMKIBZAXJO-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "lead dinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead nitrate" EXACT [ChemIDplus:] synonym: "lead(2+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O6Pb" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)O[Pb]ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "plumbous nitrate" RELATED [ChemIDplus:] xref: ChemIDplus:10099-74-8 "CAS Registry Number" xref: Gmelin:7801 "Gmelin Registry Number" xref: MolBase:1766 "MolBase" xref: NIST Chemistry WebBook:10099-74-8 "CAS Registry Number" is_a: CHEBI:37185 ! lead coordination entity is_a: CHEBI:51084 ! inorganic nitrate salt [Term] id: CHEBI:37188 name: hexafluoroplumbate(2-) def: "A lead coordination entity that has formula F6Pb." [] synonym: "[PbF6](2-)" RELATED [MolBase:] synonym: "F6Pb" RELATED FORMULA [ChEBI:] synonym: "F[Pb--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridoplumbate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoplumbate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoroplumbate(2-)" EXACT [IUPAC:] synonym: "InChI=1/6FH.Pb/h6*1H;/q;;;;;;+4/p-6/f6F.Pb/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLGVJLVSSZAAY-WTJSBFDCCS" RELATED InChIKey [ChEBI:] synonym: "PbF6(2-)" RELATED [IUPAC:] xref: Gmelin:325690 "Gmelin Registry Number" xref: MolBase:1119 "MolBase" is_a: CHEBI:37185 ! lead coordination entity [Term] id: CHEBI:37189 name: hexafluorosilicate(2-) alt_id: CHEBI:403430 def: "A silicon coordination entity that has formula F6Si." [] synonym: "[SiF6](2-)" RELATED [MolBase:] synonym: "F6Si" RELATED FORMULA [ChEBI:] synonym: "F[Si--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluorosilicate" RELATED [ChemIDplus:] synonym: "hexafluorosilicate(2-)" EXACT [ChemIDplus:] synonym: "hexafluorosilicate(2-) ion" RELATED [ChemIDplus:] synonym: "InChI=1/F6Si/c1-7(2,3,4,5)6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OHORFAFFMDIQRR-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "SiF6(2-)" RELATED [IUPAC:] synonym: "silicon hexafluoride ion" RELATED [ChemIDplus:] xref: ChemIDplus:17084-08-1 "CAS Registry Number" xref: Gmelin:26549 "Gmelin Registry Number" xref: MolBase:1055 "MolBase" is_a: CHEBI:37190 ! silicon coordination entity [Term] id: CHEBI:37190 name: silicon coordination entity synonym: "silicon coordination compounds" RELATED [ChEBI:] synonym: "silicon coordination entities" RELATED [ChEBI:] synonym: "silicon coordination entity" EXACT [ChEBI:] is_a: CHEBI:26677 ! silicon molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:37191 name: silicon oxoanion is_a: CHEBI:35406 ! oxoanion is_a: CHEBI:37190 ! silicon coordination entity [Term] id: CHEBI:37192 name: lead hexafluorosilicate def: "A silicon coordination entity that has formula F6PbSi." [] synonym: "[Pb++].F[Si--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "[PbF6Si]" RELATED [MolBase:] synonym: "F6PbSi" RELATED FORMULA [ChEBI:] synonym: "InChI=1/F6Si.Pb/c1-7(2,3,4,5)6;/q-2;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=AIEQFQFGMBAKSG-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "lead fluorosilicate" RELATED [ChemIDplus:] synonym: "lead hexafluorosilicate" EXACT [ChemIDplus:] synonym: "lead silicon fluoride" RELATED [ChemIDplus:] synonym: "lead(2+) hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(2+) hexafluorosilicate" RELATED [IUPAC:] synonym: "lead(2+) hexafluorosilicate(2-)" RELATED [ChemIDplus:] synonym: "lead(II) fluorosilicate" RELATED [ChemIDplus:] synonym: "lead(II) hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb[SiF6]" RELATED [IUPAC:] xref: ChemIDplus:25808-74-6 "CAS Registry Number" xref: Gmelin:170292 "Gmelin Registry Number" xref: MolBase:1120 "MolBase" is_a: CHEBI:37190 ! silicon coordination entity relationship: has_part CHEBI:37189 ! hexafluorosilicate(2-) [Term] id: CHEBI:37193 name: elemental lead is_a: CHEBI:33585 ! lead molecular entity [Term] id: CHEBI:37194 name: nonaplumbide(4-) def: "A homonuclear cluster that has formula Pb9." [] synonym: "[Pb9](4-)" RELATED [ChEBI:] synonym: "[Pb]123[Pb]45[Pb]67[Pb]11[Pb-]228[Pb]9%10[Pb-]342[Pb-]569[Pb-]718%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/9Pb/q;;;;;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=STSWKYMROIZRGN-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "nonaplumbide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb9" RELATED FORMULA [ChEBI:] synonym: "Pb9(4-)" RELATED [IUPAC:] xref: Gmelin:328191 "Gmelin Registry Number" is_a: CHEBI:33732 ! homonuclear cluster is_a: CHEBI:37193 ! elemental lead [Term] id: CHEBI:37195 name: triphenylbismuthane oxide def: "An organobismuth compound that has formula C18H15BiO." [] synonym: "(C6H5)3Bi=O" RELATED [IUPAC:] synonym: "[BiOPh3]" RELATED [IUPAC:] synonym: "C18H15BiO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C6H5.Bi.O/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YKIJRLXKJQEQGG-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "oxo(triphenyl)bismuth" RELATED [NIST Chemistry WebBook:] synonym: "triphenyl-lambda(5)-bismuthanone" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylbismuthane oxide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:108240 "Gmelin Registry Number" is_a: CHEBI:36599 ! acyclic heterone is_a: CHEBI:37200 ! organobismuth compound relationship: has_parent_hydride CHEBI:37198 ! bismuthorane [Term] id: CHEBI:37196 name: bismuth molecular entity synonym: "bismuth compounds" RELATED [ChEBI:] synonym: "bismuth molecular entities" RELATED [ChEBI:] synonym: "bismuth molecular entity" EXACT [ChEBI:] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:33301 ! bismuth atom [Term] id: CHEBI:37197 name: bismuth hydride synonym: "bismuth hydrides" RELATED [ChEBI:] is_a: CHEBI:35881 ! pnictogen hydride is_a: CHEBI:37196 ! bismuth molecular entity [Term] id: CHEBI:37198 name: bismuthorane def: "A bismuth hydride that has formula BiH5." [] synonym: "[H][Bi]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "BiH5" RELATED [IUPAC:] synonym: "BiH5" RELATED FORMULA [ChEBI:] synonym: "bismuthorane" EXACT [IUPAC:] synonym: "InChI=1/Bi.5H" RELATED InChI [ChEBI:] synonym: "InChIKey=USRGXAIYELMOIG-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:504864 "Gmelin Registry Number" xref: Gmelin:504865 "Gmelin Registry Number" is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:37197 ! bismuth hydride relationship: is_conjugate_acid_of CHEBI:49041 ! bismuthanuide [Term] id: CHEBI:37199 name: dichloro(triphenyl)bismuthorane alt_id: CHEBI:442387 def: "An organobismuth compound that has formula C18H15BiCl2." [] synonym: "(C6H5)3BiCl2" RELATED [IUPAC:] synonym: "C18H15BiCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "dichloro(triphenyl)-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloro(triphenyl)bismuthorane" EXACT [IUPAC:] synonym: "dichlorotriphenylbismuth" RELATED [ChemIDplus:] synonym: "dichlorotris(phenyl)bismuth" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/3C6H5.Bi.2ClH/c3*1-2-4-6-5-3-1;;;/h3*1-5H;;2*1H/q;;;+2;;/p-2/f3C6H5.Bi.2Cl/h;;;;2*1h/q;;;m;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWMMHFXTVYRMTO-AUMGHBRWCV" RELATED InChIKey [ChEBI:] synonym: "triphenylbismuth dichloride" RELATED [ChemIDplus:] xref: Beilstein:3770170 "Beilstein Registry Number" xref: Beilstein:4190295 "Beilstein Registry Number" xref: ChemIDplus:594-30-9 "CAS Registry Number" xref: Gmelin:191406 "Gmelin Registry Number" xref: NIST Chemistry WebBook:594-30-9 "CAS Registry Number" is_a: CHEBI:37200 ! organobismuth compound relationship: has_parent_hydride CHEBI:37198 ! bismuthorane [Term] id: CHEBI:3720 name: cisapride alt_id: CHEBI:134179 alt_id: CHEBI:143545 alt_id: CHEBI:151790 alt_id: CHEBI:161853 alt_id: CHEBI:181690 alt_id: CHEBI:221485 alt_id: CHEBI:586705 alt_id: CHEBI:657397 alt_id: CHEBI:657741 def: "The amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere." [] synonym: "(+-)-cisapride" RELATED [ChemIDplus:] synonym: "4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide" RELATED [ChEMBL:] synonym: "4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide" RELATED [ChEMBL:] synonym: "4-amino-5-chloro-N-{cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidyl)-o-anisamide" RELATED [ChemIDplus:] synonym: "cis-4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide" RELATED [ChEBI:] synonym: "cis-4-amino-5-chloro-N-{1-[3-(p-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-o-anisamide" RELATED [ChEBI:] synonym: "cisaprida" RELATED INN [ChemIDplus:] synonym: "cisapride" RELATED INN [ChemIDplus:] synonym: "Cisapride" EXACT [KEGG COMPOUND:] synonym: "cisapridum" RELATED INN [ChemIDplus:] synonym: "CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DCSUBABJRXZOMT-XCTYNQTODG" RELATED InChIKey [ChEBI:] xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:12190308 "PubMed citation" xref: ChEMBL:19110341 "PubMed citation" xref: ChEMBL:19663444 "PubMed citation" xref: ChEMBL:1995885 "PubMed citation" xref: ChEMBL:2139471 "PubMed citation" xref: ChemIDplus:81098-60-4 "CAS Registry Number" xref: DrugBank:DB00604 "DrugBank" xref: KEGG COMPOUND:81098-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C06910 "KEGG COMPOUND" xref: KEGG DRUG:D00274 "KEGG DRUG" xref: Patent:EP76530 "Patent" xref: Patent:US4962115 "Patent" is_a: CHEBI:22702 ! benzamides is_a: CHEBI:26151 ! piperidines relationship: has_role CHEBI:35941 ! serotonergic agonist relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: has_role CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:37200 name: organobismuth compound def: "An organobismuth compound is formally a compound containing at least one carbon-bismuth bond." [] synonym: "organobismuth compound" EXACT [ChEBI:] synonym: "organobismuth compounds" RELATED [ChEBI:] is_a: CHEBI:37196 ! bismuth molecular entity [Term] id: CHEBI:37201 name: radium molecular entity synonym: "radium compounds" RELATED [ChEBI:] synonym: "radium molecular entities" RELATED [ChEBI:] synonym: "radium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:33325 ! radium atom [Term] id: CHEBI:37202 name: scandium molecular entity synonym: "scandium compounds" RELATED [ChEBI:] synonym: "scandium molecular entities" RELATED [ChEBI:] synonym: "scandium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33773 ! scandium group molecular entity relationship: has_part CHEBI:33330 ! scandium atom [Term] id: CHEBI:37203 name: yttrium molecular entity synonym: "yttrium compounds" RELATED [ChEBI:] synonym: "yttrium molecular entities" RELATED [ChEBI:] synonym: "yttrium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33773 ! scandium group molecular entity relationship: has_part CHEBI:33331 ! yttrium atom [Term] id: CHEBI:37205 name: pentol is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:37206 name: hexol is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:37207 name: cis-dodec-3-enoic acid def: "A dodec-3-enoic acid that has formula C12H22O2." [] synonym: "(3Z)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZJZNZATFHOMSJ-YOATVZQTDU" RELATED InChIKey [ChEBI:] xref: Beilstein:2325564 "Beilstein Registry Number" is_a: CHEBI:38373 ! dodec-3-enoic acid [Term] id: CHEBI:37208 name: pinitol is_a: CHEBI:37205 ! pentol [Term] id: CHEBI:37209 name: L-pinitol alt_id: CHEBI:544207 def: "A pinitol that has formula C7H14O6." [] synonym: "(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1L-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSCFFEYYQKSRSV-FQGZZYRYBH" RELATED InChIKey [ChEBI:] xref: Beilstein:2501220 "Beilstein Registry Number" xref: Beilstein:4291949 "Beilstein Registry Number" is_a: CHEBI:37208 ! pinitol relationship: is_enantiomer_of CHEBI:28548 ! D-pinitol [Term] id: CHEBI:3721 name: cisatracurium besylate synonym: "[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1/fC53H72N2O12.2C6H5O3S/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXZSQOVSEBAPGS-JVKRLCEADU" RELATED InChIKey [ChEBI:] is_a: CHEBI:2915 ! atracurium besylate is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:53348 ! benzenesulfonate relationship: has_role CHEBI:48878 ! nicotinic antagonist relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:37210 name: cis,cis-dodeca-3,6-dienoic acid def: "A dodecadienoic acid that has formula C12H20O2." [] synonym: "(3Z,6Z)-dodeca-3,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3,(H,13,14)/b7-6-,10-9-/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHRHXXRXWDTFLI-FJUZBGIPDC" RELATED InChIKey [ChEBI:] xref: Beilstein:1862617 "Beilstein Registry Number" is_a: CHEBI:37211 ! dodecadienoic acid [Term] id: CHEBI:37211 name: dodecadienoic acid synonym: "C12H20O2" RELATED FORMULA [ChEBI:] synonym: "dodecadienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:37212 name: (2-trans,6-cis)-dodeca-2,6-dienoic acid def: "A dodecadienoic acid that has formula C12H20O2." [] synonym: "(2E,6Z)-dodeca-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC\\C=C/CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6-,11-10+/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RFHKVLKBWQIQDY-DKPDIAAEDS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:94088-26-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01030231 "LIPID MAPS instance" is_a: CHEBI:37211 ! dodecadienoic acid [Term] id: CHEBI:37215 name: lanthanum molecular entity synonym: "lanthanum compounds" RELATED [ChEBI:] synonym: "lanthanum molecular entities" RELATED [ChEBI:] synonym: "lanthanum molecular entity" EXACT [ChEBI:] is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33773 ! scandium group molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33336 ! lanthanum atom [Term] id: CHEBI:37216 name: actinium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33773 ! scandium group molecular entity relationship: has_part CHEBI:33337 ! actinium atom [Term] id: CHEBI:37217 name: titanium molecular entity synonym: "titanium compounds" RELATED [ChEBI:] synonym: "titanium molecular entities" RELATED [ChEBI:] synonym: "titanium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33768 ! titanium group molecular entity relationship: has_part CHEBI:33341 ! titanium atom [Term] id: CHEBI:37218 name: zirconium molecular entity synonym: "zirconium compounds" RELATED [ChEBI:] synonym: "zirconium molecular entities" RELATED [ChEBI:] synonym: "zirconium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33768 ! titanium group molecular entity relationship: has_part CHEBI:33342 ! zirconium atom [Term] id: CHEBI:37219 name: hafnium molecular entity is_a: CHEBI:33768 ! titanium group molecular entity relationship: has_part CHEBI:33343 ! hafnium atom [Term] id: CHEBI:37220 name: rutherfordium molecular entity is_a: CHEBI:33768 ! titanium group molecular entity relationship: has_part CHEBI:33346 ! rutherfordium atom [Term] id: CHEBI:37221 name: niobium molecular entity is_a: CHEBI:33746 ! vanadium group molecular entity relationship: has_part CHEBI:33344 ! niobium atom [Term] id: CHEBI:37222 name: tantalum molecular entity is_a: CHEBI:33746 ! vanadium group molecular entity relationship: has_part CHEBI:33348 ! tantalum atom [Term] id: CHEBI:37223 name: dubnium molecular entity is_a: CHEBI:33746 ! vanadium group molecular entity relationship: has_part CHEBI:33349 ! dubnium atom [Term] id: CHEBI:37224 name: seaborgium molecular entity is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:33351 ! seaborgium atom [Term] id: CHEBI:37225 name: rhenium molecular entity synonym: "rhenium compounds" RELATED [ChEBI:] synonym: "rhenium molecular entities" RELATED [ChEBI:] synonym: "rhenium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33743 ! manganese group molecular entity relationship: has_part CHEBI:49882 ! rhenium atom [Term] id: CHEBI:37226 name: bohrium molecular entity is_a: CHEBI:33743 ! manganese group molecular entity relationship: has_part CHEBI:33355 ! bohrium atom [Term] id: CHEBI:37227 name: hassium molecular entity is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:33357 ! hassium atom [Term] id: CHEBI:37228 name: iridium molecular entity synonym: "iridium compounds" RELATED [ChEBI:] synonym: "iridium molecular entities" RELATED [ChEBI:] synonym: "iridium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33767 ! cobalt group molecular entity relationship: has_part CHEBI:49666 ! iridium atom [Term] id: CHEBI:37229 name: meitnerium molecular entity is_a: CHEBI:33767 ! cobalt group molecular entity relationship: has_part CHEBI:33361 ! meitnerium atom [Term] id: CHEBI:3723 name: citalopram alt_id: CHEBI:114367 alt_id: CHEBI:400916 def: "A 2-benzofuran that has formula C20H21FN2O." [] synonym: "1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile" RELATED [ChemIDplus:] synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile" RELATED [ChemIDplus:] synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21FN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cipram" RELATED BRAND_NAME [ChemIDplus:] synonym: "citalopram" RELATED INN [ChemIDplus:] synonym: "Citalopram" EXACT [KEGG COMPOUND:] synonym: "citalopramum" RELATED INN [ChemIDplus:] synonym: "CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WSEQXVZVJXJVFP-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Lu 10-171" RELATED [ChemIDplus:] synonym: "Nitalapram" RELATED [ChemIDplus:] xref: Beilstein:1397373 "Beilstein Registry Number" xref: ChemIDplus:59729-33-8 "CAS Registry Number" xref: DrugBank:DB00215 "DrugBank" xref: KEGG COMPOUND:59729-33-8 "CAS Registry Number" xref: KEGG COMPOUND:C07572 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59729-33-8 "CAS Registry Number" xref: Patent:DE2657013 "Patent" xref: Patent:EP0171943 "Patent" xref: Patent:EP1506963 "Patent" xref: Patent:US4136193 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38831 ! 2-benzofurans relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:37230 name: palladium molecular entity synonym: "palladium compounds" RELATED [ChEBI:] synonym: "palladium molecular entities" RELATED [ChEBI:] synonym: "palladium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33747 ! nickel group molecular entity relationship: has_part CHEBI:33363 ! palladium [Term] id: CHEBI:37231 name: darmstadtium molecular entity is_a: CHEBI:33747 ! nickel group molecular entity relationship: has_part CHEBI:33367 ! darmstadtium [Term] id: CHEBI:37232 name: roentgenium molecular entity is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:33368 ! roentgenium atom [Term] id: CHEBI:37233 name: ununbium molecular entity synonym: "copernicium molecular entity" RELATED [ChEBI:] synonym: "ununbium compounds" RELATED [ChEBI:] synonym: "ununbium molecular entities" RELATED [ChEBI:] synonym: "ununbium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:33517 ! ununbium atom [Term] id: CHEBI:37237 name: elemental molybdenum is_a: CHEBI:25370 ! molybdenum molecular entity [Term] id: CHEBI:37238 name: dimolybdenum def: "An elemental molybdenum that has formula Mo2." [] synonym: "[Mo]#[Mo]" RELATED SMILES [ChEBI:] synonym: "dimolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Mo" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGHDMISTQPRNRG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Mo2" RELATED FORMULA [ChEBI:] synonym: "molybdenum dimer" RELATED [NIST Chemistry WebBook:] xref: Gmelin:25327 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12596-54-2 "CAS Registry Number" is_a: CHEBI:37237 ! elemental molybdenum [Term] id: CHEBI:37239 name: molybdenum cation synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "molybdenum cation" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum cations" RELATED [ChEBI:] is_a: CHEBI:37237 ! elemental molybdenum [Term] id: CHEBI:3724 name: citalopram hydrobromide def: "A hydrobromide that has formula C20H21FN2O.HBr." [] synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide" RELATED [IUPAC:] synonym: "3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].[H][N+](C)(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "C20H21FN2O.HBr" RELATED FORMULA [ChEBI:] synonym: "Celexa" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H/fC20H22FN2O.Br/h23H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WIHMBLDNRMIGDW-ONIHZJMGCI" RELATED InChIKey [ChEBI:] xref: Beilstein:5368282 "Beilstein Registry Number" xref: ChemIDplus:59729-32-7 "CAS Registry Number" xref: KEGG DRUG:D00822 "KEGG DRUG" is_a: CHEBI:48367 ! hydrobromide relationship: has_part CHEBI:3723 ! citalopram relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:37240 name: adenosine 3',5'-bisphosphate synonym: "adenosine 3',5'-bisphosphates" RELATED [ChEBI:] is_a: CHEBI:22251 ! adenosine bisphosphate [Term] id: CHEBI:37241 name: rhenium coordination entity synonym: "rhenium coordination compounds" RELATED [ChEBI:] synonym: "rhenium coordination entities" RELATED [ChEBI:] synonym: "rhenium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:37225 ! rhenium molecular entity [Term] id: CHEBI:37242 name: rhenium oxoanion synonym: "rhenium oxoanion" EXACT [ChEBI:] synonym: "rhenium oxoanions" RELATED [ChEBI:] is_a: CHEBI:35405 ! transition element oxoanion is_a: CHEBI:37241 ! rhenium coordination entity [Term] id: CHEBI:37243 name: tetraoxorhenate(2-) def: "A rhenium oxoanion that has formula O4Re." [] synonym: "[O-][Re]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[ReO4](2-)" RELATED [MolBase:] synonym: "InChI=1/4O.Re/q;;2*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=HRLYFPKUYKFYJE-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "O4Re" RELATED FORMULA [ChEBI:] synonym: "ReO4(2-)" RELATED [IUPAC:] synonym: "rhenate" RELATED [ChEBI:] synonym: "tetraoxidorhenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxorhenate(2-)" EXACT [IUPAC:] synonym: "tetraoxorhenate(VI)" RELATED [IUPAC:] xref: Gmelin:2541 "Gmelin Registry Number" xref: MolBase:422 "MolBase" is_a: CHEBI:37242 ! rhenium oxoanion [Term] id: CHEBI:37245 name: (E)-3-methylglutaconic acid synonym: "(E)-3-methylpent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(CC(O)=O)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WKRBKYFIJPGYQC-WQEQWXIRDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1722909 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15670 ! (E)-glutaconic acid [Term] id: CHEBI:37246 name: elemental sodium is_a: CHEBI:26712 ! sodium molecular entity [Term] id: CHEBI:37247 name: elemental potassium is_a: CHEBI:26217 ! potassium molecular entity [Term] id: CHEBI:37248 name: 3-hydroxypalmitic acid synonym: "3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyhexadecanoic acid" RELATED [ChemIDplus:] synonym: "beta-hydroxypalmitic acid" RELATED [ChemIDplus:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBWALJHXHCJYTE-GPQMBLKYCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1785129 "Beilstein Registry Number" xref: ChemIDplus:2398-34-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01050188 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15756 ! palmitic acid [Term] id: CHEBI:37249 name: elemental cadmium is_a: CHEBI:22978 ! cadmium molecular entity [Term] id: CHEBI:37250 name: (S)-3-hydroxypalmitic acid def: "A 3-hydroxypalmitic acid that has formula C16H32O3." [] synonym: "(3S)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-beta-hydroxypalmitic acid" RELATED [ChEBI:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBWALJHXHCJYTE-NLVCMJLLDO" RELATED InChIKey [ChEBI:] xref: Beilstein:6478240 "Beilstein Registry Number" is_a: CHEBI:37248 ! 3-hydroxypalmitic acid relationship: is_enantiomer_of CHEBI:38247 ! (R)-3-hydroxypalmitic acid [Term] id: CHEBI:37251 name: 3-oxopalmitic acid def: "A 3-oxo monocarboxylic acid that has formula C16H30O3." [] synonym: "3-keto palmitic acid" RELATED [LIPID MAPS:] synonym: "3-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ASICPMTWQSESKX-GPQMBLKYCL" RELATED InChIKey [ChEBI:] xref: Beilstein:1787844 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060051 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:15756 ! palmitic acid [Term] id: CHEBI:37252 name: (E)-hexadec-2-enoic acid def: "A hexadecenoic acid that has formula C16H30O2." [] synonym: "(2E)-hexadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-palmitoleic acid" RELATED [LIPID MAPS:] synonym: "C16H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "Gaidic acid" RELATED [LIPID MAPS:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVRMGCSSSYZGSM-CNRZDNNGDO" RELATED InChIKey [ChEBI:] xref: Beilstein:1708187 "Beilstein Registry Number" xref: ChemIDplus:25447-95-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01030054 "LIPID MAPS instance" is_a: CHEBI:24548 ! hexadecenoic acid [Term] id: CHEBI:37253 name: elemental zinc is_a: CHEBI:27364 ! zinc molecular entity [Term] id: CHEBI:37254 name: zincide def: "A zinc ion that has formula Zn." [] synonym: "[Zn-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLZNUWLGDSEQA-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "zinc anion" RELATED [NIST Chemistry WebBook:] synonym: "zinc(1-)" RELATED [ChemIDplus:] synonym: "zincide" EXACT IUPAC_NAME [IUPAC:] synonym: "zincide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "zincide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "Zn(-)" RELATED [IUPAC:] xref: ChemIDplus:19229-95-9 "CAS Registry Number" xref: NIST Chemistry WebBook:19229-95-9 "CAS Registry Number" is_a: CHEBI:27365 ! zinc ion is_a: CHEBI:33429 ! monoatomic monoanion [Term] id: CHEBI:37255 name: zinc(1+) def: "A zinc ion that has formula Zn." [] synonym: "[Zn+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSXAKJQEDOMBH-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "zinc ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "zinc(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc, ion (Zn1+)" RELATED [ChemIDplus:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "Zn(+)" RELATED [IUPAC:] xref: ChemIDplus:15176-26-8 "CAS Registry Number" xref: Gmelin:15217 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15176-26-8 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:27365 ! zinc ion [Term] id: CHEBI:37256 name: dizinc def: "An elemental zinc that has formula Zn2." [] synonym: "[Zn]=[Zn]" RELATED SMILES [ChEBI:] synonym: "dizinc" EXACT IUPAC_NAME [IUPAC:] synonym: "dizinc(Zn--Zn)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Zn" RELATED InChI [ChEBI:] synonym: "InChIKey=QNDQILQPPKQROV-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "zinc dimer" RELATED [NIST Chemistry WebBook:] synonym: "Zn2" RELATED [IUPAC:] synonym: "Zn2" RELATED FORMULA [ChEBI:] xref: Gmelin:606 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12597-63-6 "CAS Registry Number" is_a: CHEBI:37253 ! elemental zinc [Term] id: CHEBI:37257 name: phytanate alt_id: CHEBI:14834 alt_id: CHEBI:26109 def: "The conjugate base of phytanic acid." [] synonym: "3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1/fC20H39O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLCKHJSFHOZMDR-CXBDOMMOCN" RELATED InChIKey [ChEBI:] xref: Beilstein:3669982 "Beilstein Registry Number" xref: KEGG COMPOUND:C01607 "KEGG COMPOUND" is_a: CHEBI:58956 ! branched-chain saturated fatty acid anion relationship: has_functional_parent CHEBI:29889 ! palmitate relationship: is_conjugate_base_of CHEBI:16285 ! phytanic acid [Term] id: CHEBI:37258 name: 2-hydroxyphytanic acid def: "An alpha-hydroxy fatty acid that has formula C20H40O3." [] synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Hydroxyphytanic acid" RELATED [ChemIDplus:] synonym: "C20H40O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGKMKXBKVBXUGK-QWOVJGMICS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14721-68-7 "CAS Registry Number" is_a: CHEBI:10283 ! alpha-hydroxy fatty acid relationship: has_functional_parent CHEBI:16285 ! phytanic acid [Term] id: CHEBI:37259 name: 3-oxopimelic acid synonym: "3-Ketoheptanedioic acid" RELATED [ChemIDplus:] synonym: "3-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O5" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IYNRULSFFKEOLT-FLKJISBTCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1777790 "Beilstein Registry Number" xref: ChemIDplus:1608-78-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:30531 ! pimelic acid [Term] id: CHEBI:37260 name: hept-2-enedioic acid def: "A heptenedioic acid that has formula C7H10O4." [] synonym: "2,3-didehydropimelic acid" RELATED [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "hept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXQWBLJQOBXJPM-PSPNOWEWCS" RELATED InChIKey [ChEBI:] xref: Beilstein:1766602 "Beilstein Registry Number" is_a: CHEBI:24522 ! heptenedioic acid [Term] id: CHEBI:37261 name: cerium molecular entity synonym: "cerium compounds" RELATED [ChEBI:] synonym: "cerium molecular entities" RELATED [ChEBI:] synonym: "cerium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33369 ! cerium [Term] id: CHEBI:37262 name: cerium coordination entity synonym: "cerium coordination compounds" RELATED [ChEBI:] synonym: "cerium coordination entities" RELATED [ChEBI:] synonym: "cerium coordination entity" EXACT [ChEBI:] is_a: CHEBI:35728 ! lanthanoid coordination entity is_a: CHEBI:37261 ! cerium molecular entity [Term] id: CHEBI:37264 name: cerium(4+) def: "An elemental cerium that has formula Ce." [] synonym: "[Ce+4]" RELATED SMILES [ChEBI:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "Ce(4+)" RELATED [IUPAC:] synonym: "cerium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ce/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZXULOAYIAYNU-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16065-90-0 "CAS Registry Number" xref: Gmelin:7609 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:37265 ! elemental cerium [Term] id: CHEBI:37265 name: elemental cerium is_a: CHEBI:37261 ! cerium molecular entity [Term] id: CHEBI:37266 name: europium molecular entity synonym: "europium compounds" RELATED [ChEBI:] synonym: "europium molecular entities" RELATED [ChEBI:] synonym: "europium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:32999 ! europium atom [Term] id: CHEBI:37267 name: elemental europium is_a: CHEBI:37266 ! europium molecular entity [Term] id: CHEBI:37268 name: europium coordination entity synonym: "europium compounds" RELATED [ChEBI:] synonym: "europium coordination entities" RELATED [ChEBI:] synonym: "europium coordination entity" EXACT [ChEBI:] is_a: CHEBI:35728 ! lanthanoid coordination entity is_a: CHEBI:37266 ! europium molecular entity [Term] id: CHEBI:37269 name: hexanitratocerate(2-) def: "A cerium coordination entity that has formula CeN6O18." [] synonym: "[Ce(NO3)6](2-)" RELATED [MolBase:] synonym: "CeN6O18" RELATED FORMULA [ChEBI:] synonym: "hexanitratocerate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanitratocerate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ce.6NO3/c;6*2-1(3)4/q+4;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXUQWOBUXGXBDB-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "O=N1=[O][Ce--]23456789%10(O1)ON(=O)=[O]2.O=N(O3)=[O]4.O=N(O5)=[O]6.O=N(O7)=[O]8.O=N(O9)=[O]%10" RELATED SMILES [ChEBI:] xref: Gmelin:356348 "Gmelin Registry Number" xref: MolBase:729 "MolBase" is_a: CHEBI:37262 ! cerium coordination entity [Term] id: CHEBI:37270 name: 3-oxotetradecanoic acid def: "A 3-oxo monocarboxylic acid that has formula C14H26O3." [] synonym: "3-oxomyristic acid" RELATED [ChEBI:] synonym: "3-oxotetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLKOZYOVXNPWGT-WYUMXYHSCF" RELATED InChIKey [ChEBI:] xref: Beilstein:1782877 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060099 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:28875 ! myristic acid [Term] id: CHEBI:37271 name: trans-tetradec-2-enoic acid def: "A tetradecenoic acid that has formula C14H26O2." [] synonym: "(2E)-tetradec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=IBYFOBGPNPINBU-LAUCKLPDDW" RELATED InChIKey [ChEBI:] xref: Beilstein:1935500 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030047 "LIPID MAPS instance" is_a: CHEBI:36004 ! tetradecenoic acid [Term] id: CHEBI:37273 name: cis-tetradec-11-enoic acid def: "A tetradec-11-enoic acid that has formula C14H26O2." [] synonym: "(11Z)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3-/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWWOMPFHMRPXIH-OSUNDNNTDX" RELATED InChIKey [ChEBI:] xref: Beilstein:8394020 "Beilstein Registry Number" is_a: CHEBI:38331 ! tetradec-11-enoic acid [Term] id: CHEBI:37274 name: trans-tetradec-11-enoic acid def: "A tetradec-11-enoic acid that has formula C14H26O2." [] synonym: "(11E)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3+/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWWOMPFHMRPXIH-CTYNWOPFDA" RELATED InChIKey [ChEBI:] xref: Beilstein:8394021 "Beilstein Registry Number" is_a: CHEBI:38331 ! tetradec-11-enoic acid [Term] id: CHEBI:37276 name: (1-hydroxycyclohexyl)acetic acid alt_id: CHEBI:254268 synonym: "1-hydroxycyclohexaneacetic acid" RELATED [ChEBI:] synonym: "C8H14O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AADJJWDBCQRALD-BGGKNDAXCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:] xref: Beilstein:2207501 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:37277 name: cyclohexylacetic acid synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "Cyclohexaneacetic acid" RELATED [ChemIDplus:] synonym: "cyclohexylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexylethanoic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJOODBDWMQKMFB-BGGKNDAXCI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1CCCCC1" RELATED SMILES [ChEBI:] xref: Beilstein:2041326 "Beilstein Registry Number" xref: ChemIDplus:5292-21-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:37279 name: praseodymium molecular entity is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:49828 ! praseodymium atom [Term] id: CHEBI:37280 name: neodymium molecular entity is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33372 ! neodymium atom [Term] id: CHEBI:37281 name: promethium molecular entity is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33373 ! promethium atom [Term] id: CHEBI:37282 name: samarium molecular entity is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33374 ! samarium atom [Term] id: CHEBI:37283 name: heptanoyl-CoA def: "An acyl-CoA that has formula C28H48N7O17P3S." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" RELATED [ChEBI:] synonym: "C28H48N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHVYGJMBUXUTSX-LWDXSKPNDS" RELATED InChIKey [ChEBI:] xref: Beilstein:9607758 "Beilstein Registry Number" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:45571 ! heptanoic acid [Term] id: CHEBI:37284 name: terbium molecular entity synonym: "terbium compounds" RELATED [ChEBI:] synonym: "terbium molecular entities" RELATED [ChEBI:] synonym: "terbium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33376 ! terbium atom [Term] id: CHEBI:37285 name: elemental gadolinium is_a: CHEBI:35729 ! gadolinium molecular entity [Term] id: CHEBI:37286 name: gadolinium(2+) def: "An elemental gadolinium that has formula Gd." [] synonym: "[Gd++]" RELATED SMILES [ChEBI:] synonym: "gadolinium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "Gd(2+)" RELATED [IUPAC:] synonym: "InChI=1/Gd/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVTDZAPQOTUWGV-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Gmelin:336961 "Gmelin Registry Number" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:37285 ! elemental gadolinium [Term] id: CHEBI:37287 name: (3R)-3-isopropenyl-6-oxoheptanoic acid def: "A 6-oxo monocarboxylic acid that has formula C10H16O3." [] synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid" RELATED [ChEBI:] synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H](CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-GFOLWQNVDT" RELATED InChIKey [ChEBI:] xref: Beilstein:1725660 "Beilstein Registry Number" is_a: CHEBI:35960 ! 6-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:45571 ! heptanoic acid relationship: is_conjugate_acid_of CHEBI:29001 ! (3R)-3-isopropenyl-6-oxoheptanoate relationship: is_enantiomer_of CHEBI:37291 ! (3S)-3-isopropenyl-6-oxoheptanoic acid [Term] id: CHEBI:37288 name: gadolinium trichloride def: "A gadolinium coordination entity that has formula Cl3Gd." [] synonym: "[GdCl3]" RELATED [MolBase:] synonym: "Cl3Gd" RELATED FORMULA [ChEBI:] synonym: "Cl[Gd](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "gadolinium chloride" RELATED [NIST Chemistry WebBook:] synonym: "gadolinium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "GdCl3" RELATED [IUPAC:] synonym: "InChI=1/3ClH.Gd/h3*1H;/q;;;+3/p-3/f3Cl.Gd/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MEANOSLIBWSCIT-FXELBCHACU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10138-52-0 "CAS Registry Number" xref: Gmelin:2240 "Gmelin Registry Number" xref: MolBase:1286 "MolBase" xref: NIST Chemistry WebBook:10138-52-0 "CAS Registry Number" is_a: CHEBI:35730 ! gadolinium coordination entity [Term] id: CHEBI:37289 name: gadolinium(3+) perchlorate def: "A gadolinium coordination entity that has formula Cl3GdO12." [] synonym: "[Gd(ClO4)3]" RELATED [IUPAC:] synonym: "[Gd(OClO3)3]" RELATED [MolBase:] synonym: "Cl3GdO12" RELATED FORMULA [ChEBI:] synonym: "gadolinium(3+) perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(III) perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd(ClO4)3" RELATED [IUPAC:] synonym: "InChI=1/3ClHO4.Gd/c3*2-1(3,4)5;/h3*(H,2,3,4,5);/q;;;+3/p-3/f3ClO4.Gd/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HYBHAIGYQVICOT-WVGHOIBZCM" RELATED InChIKey [ChEBI:] synonym: "O=Cl(=O)(=O)O[Gd](OCl(=O)(=O)=O)OCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "tris(perchlorato)gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(tetraoxidochlorato)gadolinium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:12731 "Gmelin Registry Number" xref: MolBase:1287 "MolBase" is_a: CHEBI:35730 ! gadolinium coordination entity [Term] id: CHEBI:37290 name: 1-(phosphoribosyl)imidazolecarboxamide synonym: "1-(phosphoribosyl)imidazolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26556 ! 1-ribosylimidazolecarboxamide is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole [Term] id: CHEBI:37291 name: (3S)-3-isopropenyl-6-oxoheptanoic acid def: "A 6-oxo monocarboxylic acid that has formula C10H16O3." [] synonym: "(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid" RELATED [ChEBI:] synonym: "(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H](CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOIWWRMLFSDTM-MTKRLYFKDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:7805390 "Beilstein Registry Number" is_a: CHEBI:35960 ! 6-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:45571 ! heptanoic acid relationship: is_conjugate_acid_of CHEBI:211 ! (3S)-3-isopropenyl-6-oxoheptanoate relationship: is_enantiomer_of CHEBI:37287 ! (3R)-3-isopropenyl-6-oxoheptanoic acid [Term] id: CHEBI:37292 name: 1-(phosphoribosyl)imidazole synonym: "1-(phosphoribosyl)imidazoles" RELATED [ChEBI:] is_a: CHEBI:26562 ! ribose phosphate is_a: CHEBI:37293 ! 1-ribosylimidazole [Term] id: CHEBI:37293 name: 1-ribosylimidazole synonym: "1-ribosylimidazoles" RELATED [ChEBI:] is_a: CHEBI:48117 ! 1-glycosylimidazole [Term] id: CHEBI:37294 name: gadolinium(4+) def: "An elemental gadolinium that has formula Gd." [] synonym: "[Gd+4]" RELATED SMILES [ChEBI:] synonym: "gadolinium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "Gd(4+)" RELATED [IUPAC:] synonym: "InChI=1/Gd/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=MDDDNPCQBBECJG-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Gmelin:338212 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:37285 ! elemental gadolinium [Term] id: CHEBI:37295 name: dysprosium molecular entity is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33377 ! dysprosium atom [Term] id: CHEBI:37296 name: 1-alkyl-2-acyl-sn-glycerol 3-phosphate alt_id: CHEBI:19007 alt_id: CHEBI:597 is_a: CHEBI:17088 ! acyl-sn-glycerol 3-phosphate is_a: CHEBI:22329 ! alkyl-sn-glycerol 3-phosphate [Term] id: CHEBI:37297 name: holmium molecular entity synonym: "holmium compounds" RELATED [ChEBI:] synonym: "holmium molecular entities" RELATED [ChEBI:] synonym: "holmium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:49648 ! holmium atom [Term] id: CHEBI:37298 name: erbium molecular entity is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33379 ! erbium [Term] id: CHEBI:37299 name: thulium molecular entity is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33380 ! thulium atom [Term] id: CHEBI:37300 name: ytterbium molecular entity synonym: "ytterbium compounds" RELATED [ChEBI:] synonym: "ytterbium molecular entities" RELATED [ChEBI:] synonym: "ytterbium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33677 ! f-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33381 ! ytterbium [Term] id: CHEBI:37301 name: lutetium molecular entity synonym: "lutetium compounds" RELATED [ChEBI:] synonym: "lutetium molecular entities" RELATED [ChEBI:] synonym: "lutetium molecular entity" EXACT [ChEBI:] is_a: CHEBI:33676 ! d-block molecular entity is_a: CHEBI:33775 ! lanthanoid molecular entity relationship: has_part CHEBI:33382 ! lutetium atom [Term] id: CHEBI:37302 name: thorium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33385 ! thorium [Term] id: CHEBI:37303 name: protactinium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33386 ! protactinium atom [Term] id: CHEBI:37305 name: neptunium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33387 ! neptunium atom [Term] id: CHEBI:37306 name: plutonium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33388 ! plutonium atom [Term] id: CHEBI:37307 name: americium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33389 ! americium atom [Term] id: CHEBI:37308 name: curium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33390 ! curium atom [Term] id: CHEBI:37309 name: berkelium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33391 ! berkelium atom [Term] id: CHEBI:37310 name: californium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33392 ! californium atom [Term] id: CHEBI:37311 name: einsteinium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33393 ! einsteinium atom [Term] id: CHEBI:37312 name: fermium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33394 ! fermium [Term] id: CHEBI:37313 name: mendelevium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33395 ! mendelevium atom [Term] id: CHEBI:37314 name: nobelium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33396 ! nobelium [Term] id: CHEBI:37315 name: lawrencium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33397 ! lawrencium atom [Term] id: CHEBI:37316 name: (E,E)-piperic acid alt_id: CHEBI:295642 def: "A benzodioxole that has formula C12H10O4." [] synonym: "(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RHBGITBPARBDPH-XLEXYNGRDM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "Piperic acid (E,E)-form" RELATED [ChemIDplus:] synonym: "trans,trans-piperinic acid" RELATED [ChEBI:] xref: Beilstein:85624 "Beilstein Registry Number" xref: ChemIDplus:136-72-1 "CAS Registry Number" is_a: CHEBI:38298 ! benzodioxoles relationship: has_functional_parent CHEBI:37331 ! (E)-penta-2,4-dienoic acid [Term] id: CHEBI:37317 name: lanthanum(2+) def: "A lanthanum molecular entity that has formula La." [] synonym: "[La++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/La/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRFPZGRQQKMEX-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "La(2+)" RELATED [IUPAC:] synonym: "lanthanum(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(II) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:17246 "Gmelin Registry Number" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:37215 ! lanthanum molecular entity [Term] id: CHEBI:37318 name: 2-oxopent-4-enoic acid def: "A 2-oxo monocarboxylic acid that has formula C5H6O3." [] synonym: "2-keto-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-oxo-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-oxopent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NOXRYJAWRSNUJD-QDQILVOLCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)CC=C" RELATED SMILES [ChEBI:] xref: Beilstein:1851398 "Beilstein Registry Number" xref: ChemIDplus:20406-62-6 "CAS Registry Number" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:35936 ! pent-4-enoic acid relationship: is_conjugate_acid_of CHEBI:11641 ! 2-oxopent-4-enoate relationship: is_tautomer_of CHEBI:18355 ! 2-hydroxypenta-2,4-dienoic acid [Term] id: CHEBI:37319 name: 2-hydroxypenta-2,4-dienoate def: "A hydroxy monocarboxylic acid anion that has formula C5H5O3." [] synonym: "2-Hydroxy-2,4-pentadienoate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxypenta-2,4-dienoate" EXACT [KEGG COMPOUND:] synonym: "[H]C(C=C)=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/fC5H5O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-UHVOWMNUCM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:37322 ! penta-2,4-dienoate relationship: is_conjugate_base_of CHEBI:18355 ! 2-hydroxypenta-2,4-dienoic acid relationship: is_tautomer_of CHEBI:11641 ! 2-oxopent-4-enoate [Term] id: CHEBI:3732 name: clarithromycin alt_id: CHEBI:363279 alt_id: CHEBI:41676 alt_id: CHEBI:429435 alt_id: CHEBI:437260 alt_id: CHEBI:440514 alt_id: CHEBI:442148 alt_id: CHEBI:457459 alt_id: CHEBI:472616 alt_id: CHEBI:478241 alt_id: CHEBI:532371 alt_id: CHEBI:670147 synonym: "[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGOYDEPGAOXOCK-KCBOHYOIBB" RELATED InChIKey [ChEBI:] is_a: CHEBI:25105 ! macrolide antibiotic [Term] id: CHEBI:37321 name: benzo[g]pteridine def: "A benzopteridine that has formula C10H6N4." [] synonym: "benzo[g]pteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ncncc3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTZVACANDIHKJX-UHFFFAOYAC" RELATED InChIKey [ChEBI:] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:38925 ! benzopteridine is_a: CHEBI:50893 ! azaarene [Term] id: CHEBI:37322 name: penta-2,4-dienoate def: "A monocarboxylic acid anion that has formula C5H5O2." [] synonym: "2,4-pentadienoate" RELATED [ChEBI:] synonym: "[H]C(C=C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1/fC5H5O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVVLIIVFBKBMG-JWYKJEAMCR" RELATED InChIKey [ChEBI:] synonym: "penta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:35964 ! penta-2,4-dienoic acid [Term] id: CHEBI:37323 name: 7,8-dimethylisoalloxazine def: "A 7,8-dimethylbenzo[g]pteridine-2,4-dione that has formula C12H10N4O2." [] synonym: "7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C" RELATED SMILES [ChEBI:] synonym: "dimethylisoalloxazine" RELATED [IUPAC:] synonym: "InChI=1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h14,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJTJUVIJVLLGSP-VTORVXMGCU" RELATED InChIKey [ChEBI:] xref: Beilstein:539579 "Beilstein Registry Number" is_a: CHEBI:37324 ! 7,8-dimethylbenzo[g]pteridine-2,4-dione relationship: has_functional_parent CHEBI:37327 ! isoalloxazine relationship: is_tautomer_of CHEBI:17781 ! lumichrome [Term] id: CHEBI:37324 name: 7,8-dimethylbenzo[g]pteridine-2,4-dione synonym: "7,8-dimethylbenzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38925 ! benzopteridine [Term] id: CHEBI:37325 name: alloxazine alt_id: CHEBI:208752 def: "A benzo[g]pteridine-2,4-dione that has formula C10H6N4O2." [] synonym: "Alloxazin" RELATED [NIST Chemistry WebBook:] synonym: "alloxazine" EXACT [NIST Chemistry WebBook:] synonym: "benzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HAUGRYOERYOXHX-KGCNKATMCB" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:85819 "Beilstein Registry Number" xref: NIST Chemistry WebBook:490-59-5 "CAS Registry Number" is_a: CHEBI:37326 ! benzo[g]pteridine-2,4-dione relationship: is_tautomer_of CHEBI:37327 ! isoalloxazine [Term] id: CHEBI:37326 name: benzo[g]pteridine-2,4-dione synonym: "benzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38925 ! benzopteridine [Term] id: CHEBI:37327 name: isoalloxazine def: "A benzo[g]pteridine-2,4-dione that has formula C10H6N4O2." [] synonym: "benzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HAUGRYOERYOXHX-ROUYVKNBCB" RELATED InChIKey [ChEBI:] synonym: "O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:991206 "Beilstein Registry Number" is_a: CHEBI:37326 ! benzo[g]pteridine-2,4-dione relationship: is_tautomer_of CHEBI:37325 ! alloxazine [Term] id: CHEBI:37328 name: phosphatidylinositol bisphosphate synonym: "phosphatidylinositol bisphosphates" RELATED [ChEBI:] is_a: CHEBI:28765 ! phosphatidylinositol phosphate [Term] id: CHEBI:37329 name: phosphatidylinositol 5-phosphate is_a: CHEBI:26036 ! phosphatidylinositol monophosphate [Term] id: CHEBI:37331 name: (E)-penta-2,4-dienoic acid def: "A penta-2,4-dienoic acid that has formula C5H6O2." [] synonym: "(2E)-penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDVVLIIVFBKBMG-QYPRIRBSDU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C=C" RELATED SMILES [ChEBI:] xref: Beilstein:1720083 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030099 "LIPID MAPS instance" is_a: CHEBI:35964 ! penta-2,4-dienoic acid [Term] id: CHEBI:37332 name: tropane alkaloid alt_id: CHEBI:27154 alt_id: CHEBI:27155 synonym: "tropane alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38295 ! azabicycloalkane [Term] id: CHEBI:37333 name: gadodiamide def: "A non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI)." [] synonym: "[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26GdN5O8" RELATED FORMULA [ChEBI:] synonym: "CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7" RELATED SMILES [ChEBI:] synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate" RELATED [IUPAC:] synonym: "gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate" RELATED [IUPAC:] synonym: "InChI=1/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3/fC16H26N5O8.Gd/h17-18H;/q-3;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HZHFFEYYPYZMNU-CJACVBLVCI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:131410-48-5 "CAS Registry Number" xref: DrugBank:DB00225 "DrugBank" is_a: CHEBI:35730 ! gadolinium coordination entity relationship: has_role CHEBI:37335 ! MRI contrast agent [Term] id: CHEBI:37334 name: diagnostic imaging agent def: "A substance administered to enhance contrast in images of the inside of the body obtained using X-rays, gamma-rays, sound waves, radio waves (MRI), or radioactive particles in order to diagnose disease." [] is_a: CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:37335 name: MRI contrast agent is_a: CHEBI:37334 ! diagnostic imaging agent [Term] id: CHEBI:37336 name: radioactive imaging agent is_a: CHEBI:37334 ! diagnostic imaging agent [Term] id: CHEBI:37337 name: ultrasound contrast agent is_a: CHEBI:37334 ! diagnostic imaging agent [Term] id: CHEBI:37338 name: radioopaque medium def: "A substance having the property of absorbing, and therefore being opaque to, electromagnetic radiation, particularly X-rays." [] synonym: "contrast media" RELATED [ChEBI:] synonym: "radioopaque media" RELATED [ChEBI:] synonym: "radiopaque media" RELATED [ChEBI:] synonym: "radiopaque medium" RELATED [ChEBI:] is_a: CHEBI:37334 ! diagnostic imaging agent [Term] id: CHEBI:37339 name: thorium dioxide def: "A thorium molecular entity that has formula O2Th." [] synonym: "InChI=1/2O.Th" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCUFMDLYAMJYST-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "O2Th" RELATED FORMULA [ChEBI:] synonym: "O=[Th]=O" RELATED SMILES [ChEBI:] synonym: "ThO2" RELATED [IUPAC:] synonym: "thoria" RELATED [ChemIDplus:] synonym: "thorium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "thorium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1314-20-1 "CAS Registry Number" xref: Gmelin:141638 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1314-20-1 "CAS Registry Number" is_a: CHEBI:37302 ! thorium molecular entity [Term] id: CHEBI:37340 name: polonium-210 atom def: "The radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium." [] synonym: "(210)84Po" RELATED [IUPAC:] synonym: "(210)Po" RELATED [IUPAC:] synonym: "[210Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-OUBTZVSYEY" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 210" RELATED [ChemIDplus:] synonym: "polonium-210" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-210" RELATED [ChEBI:] xref: ChemIDplus:13981-52-7 "CAS Registry Number" xref: Gmelin:76756 "Gmelin Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37341 name: polonium-211 atom def: "The radioactive isotope of polonium with relative atomic mass 210.986637 and half-life of 0.516 s." [] synonym: "(211)84Po" RELATED [IUPAC:] synonym: "(211)Po" RELATED [IUPAC:] synonym: "[211Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-NJFSPNSNEW" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 211" RELATED [ChemIDplus:] synonym: "polonium-211" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-211" RELATED [ChEBI:] xref: ChemIDplus:15735-83-8 "CAS Registry Number" xref: Gmelin:41683 "Gmelin Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37342 name: polonium-212 atom def: "The radioactive isotope of polonium with relative atomic mass 211.988852 and half-life of 0.299 mus." [] synonym: "(212)84Po" RELATED [IUPAC:] synonym: "(212)Po" RELATED [IUPAC:] synonym: "[212Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+3" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-AKLPVKDBEH" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 212" RELATED [ChemIDplus:] synonym: "polonium-212" RELATED [ChEBI:] synonym: "polonium-212" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15389-34-1 "CAS Registry Number" xref: Gmelin:41677 "Gmelin Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37343 name: polonium-213 atom def: "The radioactive isotope of polonium with relative atomic mass 212.9928425 and half-life of 4.2 mus." [] synonym: "(213)84Po" RELATED [IUPAC:] synonym: "(213)Po" RELATED [IUPAC:] synonym: "[213Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+4" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-RNFDNDRNEY" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 213" RELATED [ChemIDplus:] synonym: "polonium-213" RELATED [ChEBI:] synonym: "polonium-213" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15756-57-7 "CAS Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37344 name: polonium-214 atom def: "The radioactive isotope of polonium with relative atomic mass 213.995186 and half-life of 164.3 mus." [] synonym: "(214)84Po" RELATED [IUPAC:] synonym: "(214)Po" RELATED [IUPAC:] synonym: "[214Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+5" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-BKFZFHPZEP" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 214" RELATED [ChemIDplus:] synonym: "polonium-214" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-214" RELATED [ChEBI:] xref: ChemIDplus:15735-67-8 "CAS Registry Number" xref: Gmelin:41679 "Gmelin Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37345 name: polonium-215 atom def: "The radioactive isotope of polonium with relative atomic mass 214.999415 and half-life of 1.781 ms." [] synonym: "(215)84Po" RELATED [IUPAC:] synonym: "(215)Po" RELATED [IUPAC:] synonym: "[215Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+6" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-LZFNBGRKEW" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 215" RELATED [ChemIDplus:] synonym: "polonium-215" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-215" RELATED [ChEBI:] xref: ChemIDplus:15706-52-2 "CAS Registry Number" xref: Gmelin:41680 "Gmelin Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37346 name: polonium-216 atom def: "The radioactive isotope of polonium with relative atomic mass 216.001905 and half-life of 0.145 s." [] synonym: "(216)84Po" RELATED [IUPAC:] synonym: "(216)Po" RELATED [IUPAC:] synonym: "[216Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+7" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-RKEGKUSMEJ" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 216" RELATED [ChemIDplus:] synonym: "polonium-216" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-216" RELATED [ChEBI:] xref: ChemIDplus:15756-58-8 "CAS Registry Number" xref: Gmelin:41684 "Gmelin Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37347 name: polonium-217 atom def: "The radioactive isotope of polonium with relative atomic mass 217.006253 and half-life of < 10 s." [] synonym: "(217)84Po" RELATED [IUPAC:] synonym: "(217)Po" RELATED [IUPAC:] synonym: "[217Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+8" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-CONNIKPHES" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-217" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-217" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37348 name: polonium-218 atom def: "The radioactive isotope of polonium with relative atomic mass 218.008966 and half-life of 3.10 min." [] synonym: "(218)84Po" RELATED [IUPAC:] synonym: "(218)Po" RELATED [IUPAC:] synonym: "[218Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+9" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-KUYOKYOWEU" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 218" RELATED [ChemIDplus:] synonym: "polonium-218" RELATED [ChEBI:] synonym: "polonium-218" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15422-74-9 "CAS Registry Number" xref: Gmelin:41685 "Gmelin Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37349 name: phosphorus oxide synonym: "oxides of phosphorus" RELATED [ChEBI:] synonym: "phosphorus oxides" RELATED [ChEBI:] is_a: CHEBI:26082 ! phosphorus molecular entity [Term] id: CHEBI:37350 name: polonium-190 atom def: "A polonium atom that has formula Po." [] synonym: "(190)84Po" RELATED [IUPAC:] synonym: "(190)Po" RELATED [IUPAC:] synonym: "[190Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-19" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-BTCYYSDAET" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-190" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-190" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37351 name: polonium-191 atom def: "A polonium atom that has formula Po." [] synonym: "(191)84Po" RELATED [IUPAC:] synonym: "(191)Po" RELATED [IUPAC:] synonym: "[191Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-18" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-ZWLOOBQPEU" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-191" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-191" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37352 name: polonium-192 atom def: "A polonium atom that has formula Po." [] synonym: "(192)84Po" RELATED [IUPAC:] synonym: "(192)Po" RELATED [IUPAC:] synonym: "[192Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-17" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-MEAORNGAEU" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-192" RELATED [ChEBI:] synonym: "polonium-192" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37353 name: polonium-193 atom def: "A polonium atom that has formula Po." [] synonym: "(193)84Po" RELATED [IUPAC:] synonym: "(193)Po" RELATED [IUPAC:] synonym: "[193Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-16" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-KLOSUXQXEZ" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-193" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-193" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37354 name: polonium-194 atom def: "A polonium atom that has formula Po." [] synonym: "(194)84Po" RELATED [IUPAC:] synonym: "(194)Po" RELATED [IUPAC:] synonym: "[194Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-15" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-LPJXZZDMEL" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-194" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-194" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37355 name: polonium-195 atom def: "A polonium atom that has formula Po." [] synonym: "(195)84Po" RELATED [IUPAC:] synonym: "(195)Po" RELATED [IUPAC:] synonym: "[195Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-14" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-DWTUDRKQEK" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-195" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-195" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37356 name: polonium-196 atom def: "A polonium atom that has formula Po." [] synonym: "(196)84Po" RELATED [IUPAC:] synonym: "(196)Po" RELATED [IUPAC:] synonym: "[196Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-13" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-QAPNMCNYER" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-196" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-196" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37357 name: polonium-197 atom def: "A polonium atom that has formula Po." [] synonym: "(197)84Po" RELATED [ChEBI:] synonym: "(197)Po" RELATED [ChEBI:] synonym: "[197Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-12" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-DFNMHJECET" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-197" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-197" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37358 name: polonium-198 atom def: "A polonium atom that has formula Po." [] synonym: "(198)84Po" RELATED [IUPAC:] synonym: "(198)Po" RELATED [IUPAC:] synonym: "[198Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-11" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-DSSHQIQSEC" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-198" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-198" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37359 name: polonium-199 atom def: "A polonium atom that has formula Po." [] synonym: "(199)84Po" RELATED [IUPAC:] synonym: "(199)Po" RELATED [IUPAC:] synonym: "[199Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-10" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-CBESVEIWEU" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-199" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-199" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37360 name: polonium-200 atom def: "A polonium atom that has formula Po." [] synonym: "(200)84Po" RELATED [IUPAC:] synonym: "(200)Po" RELATED [IUPAC:] synonym: "[200Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-9" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-DBXDQKISEA" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-200" RELATED [ChEBI:] synonym: "polonium-200" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37361 name: polonium-201 atom def: "A polonium atom that has formula Po." [] synonym: "(201)84Po" RELATED [IUPAC:] synonym: "(201)Po" RELATED [IUPAC:] synonym: "[201Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-8" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-QQVBLGSIET" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-201" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-201" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37362 name: polonium-202 atom def: "A polonium atom that has formula Po." [] synonym: "(202)84Po" RELATED [IUPAC:] synonym: "(202)Po" RELATED [IUPAC:] synonym: "[202Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-7" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-NOHWODKXES" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-202" RELATED [ChEBI:] synonym: "polonium-202" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37363 name: polonium-203 atom def: "The radioactive isotope of polonium with relative atomic mass 202.981413 and half-life of 36.7 min." [] synonym: "(203)84Po" RELATED [IUPAC:] synonym: "(203)Po" RELATED [IUPAC:] synonym: "[203Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-6" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-VENIDDJXEQ" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 203" RELATED [ChemIDplus:] synonym: "polonium-203" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-203" RELATED [ChEBI:] xref: ChemIDplus:16729-74-1 "CAS Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37364 name: polonium-204 atom def: "A polonium atom that has formula Po." [] synonym: "(204)84Po" RELATED [IUPAC:] synonym: "(204)Po" RELATED [IUPAC:] synonym: "[204Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-5" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-FTXFMUIAEU" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-204" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-204" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37365 name: polonium-205 atom def: "The radioactive isotope of polonium with relative atomic mass 204.981165 and half-life of 1.66 h." [] synonym: "(205)84Po" RELATED [IUPAC:] synonym: "(205)Po" RELATED [IUPAC:] synonym: "[205Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-AHCXROLUEG" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 205" RELATED [ChemIDplus:] synonym: "polonium-205" RELATED [ChEBI:] synonym: "polonium-205" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:16729-76-3 "CAS Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37366 name: polonium-206 atom def: "The radioactive isotope of polonium with relative atomic mass 205.98047 and half-life of 8.8 days." [] synonym: "(206)84Po" RELATED [IUPAC:] synonym: "(206)Po" RELATED [IUPAC:] synonym: "[206Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-OIOBTWANET" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-206" RELATED [ChEBI:] synonym: "polonium-206" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37367 name: polonium-207 atom def: "The radioactive isotope of polonium with relative atomic mass 206.981578 and half-life of 5.80 h." [] synonym: "(207)84Po" RELATED [IUPAC:] synonym: "(207)Po" RELATED [IUPAC:] synonym: "[207Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-YPZZEJLDEI" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium, isotope of mass 207" RELATED [ChemIDplus:] synonym: "polonium-207" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-207" RELATED [ChEBI:] xref: ChemIDplus:15720-45-3 "CAS Registry Number" is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37368 name: polonium-208 atom def: "The radioactive isotope of polonium with relative atomic mass 207.98123 and half-life of 2.898 years." [] synonym: "(208)84Po" RELATED [IUPAC:] synonym: "(208)Po" RELATED [IUPAC:] synonym: "[208Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-BJUDXGSMEQ" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-208" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-208" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37369 name: polonium-209 atom def: "The radioactive isotope of polonium with relative atomic mass 208.982404 and half-life of 102 years." [] synonym: "(209)84Po" RELATED [IUPAC:] synonym: "(209)Po" RELATED [IUPAC:] synonym: "[209Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=HZEBHPIOVYHPMT-IGMARMGPEG" RELATED InChIKey [ChEBI:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "polonium-209" EXACT IUPAC_NAME [IUPAC:] synonym: "polonium-209" RELATED [ChEBI:] is_a: CHEBI:33313 ! polonium atom [Term] id: CHEBI:37370 name: phosphorus dioxide def: "A phosphorus oxide that has formula O2P." [] synonym: "dioxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/O2P/c1-3-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDZTJNITSFKRE-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "O2P" RELATED FORMULA [ChEBI:] synonym: "O=[P]=O" RELATED SMILES [ChEBI:] synonym: "phosphorus dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(IV) oxide" RELATED [ChEBI:] synonym: "PO2(.)" RELATED [IUPAC:] xref: ChemIDplus:12164-97-5 "CAS Registry Number" xref: Gmelin:1065 "Gmelin Registry Number" xref: Gmelin:71704 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12164-97-5 "CAS Registry Number" is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37349 ! phosphorus oxide [Term] id: CHEBI:37371 name: (S)-3-hydroxydecanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C10H20O3." [] synonym: "(3S)-3-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYSSBMZUBSBFJL-MTKRLYFKDU" RELATED InChIKey [ChEBI:] xref: Beilstein:1723418 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050246 "LIPID MAPS instance" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30813 ! decanoic acid [Term] id: CHEBI:37372 name: tetraphosphorus hexaoxide def: "A phosphorus oxide that has formula O6P4." [] synonym: "(P2O3)2" RELATED [ChEBI:] synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9" RELATED InChI [ChEBI:] synonym: "InChIKey=VSAISIQCTGDGPU-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "o1p2op3op1op(o2)o3" RELATED SMILES [ChEBI:] synonym: "O6P4" RELATED FORMULA [ChEBI:] synonym: "P4O6" RELATED [IUPAC:] synonym: "Phosphor(III)-oxid" RELATED [ChEBI:] synonym: "Phosphortrioxid" RELATED [ChEBI:] synonym: "phosphorus oxide" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(III) oxide" RELATED [IUPAC:] synonym: "tetraphosphorus hexaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:12440-00-5 "CAS Registry Number" xref: Gmelin:26856 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10248-58-5 "CAS Registry Number" xref: NIST Chemistry WebBook:12440-00-5 "CAS Registry Number" is_a: CHEBI:37349 ! phosphorus oxide [Term] id: CHEBI:37373 name: (S)-3-hydroxy-2-methylpropanoic acid def: "A 3-hydroxy-2-methylpropanoic acid that has formula C4H8O3." [] synonym: "(2S)-3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxy-2-methylpropionic acid" RELATED [ChEBI:] synonym: "(S)-3-hydroxyisobutyric acid" RELATED [ChEBI:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXBTMSZEOQQDU-KIBXGKIZDW" RELATED InChIKey [ChEBI:] xref: Beilstein:4654444 "Beilstein Registry Number" xref: Beilstein:4654446 "Beilstein Registry Number" xref: Beilstein:4654447 "Beilstein Registry Number" is_a: CHEBI:18064 ! 3-hydroxy-2-methylpropanoic acid [Term] id: CHEBI:37374 name: (S)-3-hydroxytetradecanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C14H28O3." [] synonym: "(3S)-3-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxymyristic acid" RELATED [ChEBI:] synonym: "C14H28O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRNZOYKSNPPBF-UGTGXVSFDV" RELATED InChIKey [ChEBI:] xref: Beilstein:4667647 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050323 "LIPID MAPS instance" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:28875 ! myristic acid [Term] id: CHEBI:37375 name: 2-oxocyclohexanecarboxylic acid def: "An oxo monocarboxylic acid that has formula C7H10O3." [] synonym: "2-carboxycyclohexanone" RELATED [ChEBI:] synonym: "2-ketocyclohexanecarboxylic acid" RELATED [ChEBI:] synonym: "2-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=POROIMOHDIEBBO-BGGKNDAXCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCCCC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:774819 "Beilstein Registry Number" is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid [Term] id: CHEBI:37376 name: tetraphosphorus decaoxide def: "A phosphorus oxide that has formula O10P4." [] synonym: "(P2O5)2" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane 1,3,5,7-tetraoxide" RELATED [ChEBI:] synonym: "diphosphorus pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12" RELATED InChI [ChEBI:] synonym: "InChIKey=DLYUQMMRRRQYAE-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O10P4" RELATED FORMULA [ChEBI:] synonym: "O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3" RELATED SMILES [ChEBI:] synonym: "P4O10" RELATED [IUPAC:] synonym: "Phosphor(V)-oxid" RELATED [ChEBI:] synonym: "phosphoric anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorpentoxid" RELATED [ChEBI:] synonym: "phosphorus pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(V) oxide" RELATED [IUPAC:] synonym: "tetraphosphorus decaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane 1,3,5,7-tetraoxide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:16752-60-6 "CAS Registry Number" xref: Gmelin:4221 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16752-60-6 "CAS Registry Number" is_a: CHEBI:37349 ! phosphorus oxide [Term] id: CHEBI:37377 name: 2-hydroxycyclohexanecarboxylic acid def: "A hydroxy monocarboxylic acid that has formula C7H12O3." [] synonym: "2-hydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNKAANHOVFZAMR-BGGKNDAXCE" RELATED InChIKey [ChEBI:] synonym: "OC1CCCCC1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2573887 "Beilstein Registry Number" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid [Term] id: CHEBI:37378 name: phosphorus halide synonym: "phosphorus halide" EXACT [ChEBI:] synonym: "phosphorus halides" RELATED [ChEBI:] is_a: CHEBI:37380 ! pnictogen halide is_a: CHEBI:50536 ! phosphorus coordination entity [Term] id: CHEBI:37379 name: 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid def: "A hydroxy monocarboxylic acid that has formula C10H16O3." [] synonym: "2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C(O)C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYINPIFJBYJQKQ-XWKXFZRBCP" RELATED InChIKey [ChEBI:] xref: Beilstein:2720185 "Beilstein Registry Number" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid [Term] id: CHEBI:3738 name: clemastine alt_id: CHEBI:569763 def: "2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions." [] synonym: "(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine" RELATED [ChemIDplus:] synonym: "(+)-(2R)-2-[2-[[(R)-p-chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine" RELATED [NIST Chemistry WebBook:] synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "C21H26ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "clemastina" RELATED INN [ChemIDplus:] synonym: "clemastine" RELATED INN [ChemIDplus:] synonym: "Clemastine" EXACT [KEGG COMPOUND:] synonym: "clemastinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNNUSGIPVFPVBX-NHCUHLMSBN" RELATED InChIKey [ChEBI:] xref: Beilstein:6486432 "Beilstein Registry Number" xref: ChEMBL:18788725 "PubMed citation" xref: ChemIDplus:15686-51-8 "CAS Registry Number" xref: DrugBank:DB00283 "DrugBank" xref: KEGG COMPOUND:15686-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C06913 "KEGG COMPOUND" xref: KEGG DRUG:D03535 "KEGG DRUG" xref: NIST Chemistry WebBook:15686-51-8 "CAS Registry Number" xref: Patent:GB942152 "Patent" is_a: CHEBI:46775 ! N-alkylpyrrolidine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug relationship: has_role CHEBI:59683 ! antipruritic drug [Term] id: CHEBI:37380 name: pnictogen halide is_a: CHEBI:33302 ! pnictogen molecular entity [Term] id: CHEBI:37381 name: nitrogen halide is_a: CHEBI:37380 ! pnictogen halide is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:37382 name: nitrogen trichloride def: "A nitrogen halide that has formula Cl3N." [] synonym: "[NCl3]" RELATED [MolBase:] synonym: "Agene" RELATED [ChemIDplus:] synonym: "Cl3N" RELATED FORMULA [ChEBI:] synonym: "ClN(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl3N/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=QEHKBHWEUPXBCW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "NCl3" RELATED [IUPAC:] synonym: "nitrogen chloride" RELATED [ChemIDplus:] synonym: "nitrogen trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloramine" RELATED [NIST Chemistry WebBook:] synonym: "trichloridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroazane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10025-85-1 "CAS Registry Number" xref: Gmelin:1840 "Gmelin Registry Number" xref: MolBase:1397 "MolBase" xref: NIST Chemistry WebBook:10025-85-1 "CAS Registry Number" is_a: CHEBI:37381 ! nitrogen halide [Term] id: CHEBI:37383 name: chlorodifluoroamine def: "A nitrogen halide that has formula ClF2N." [] synonym: "chloridodifluoridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro(difluoro)amine" RELATED [IUPAC:] synonym: "chlorodifluoramine" RELATED [NIST Chemistry WebBook:] synonym: "chlorodifluoroamine" EXACT [NIST Chemistry WebBook:] synonym: "chlorodifluoroammonia" RELATED [ChemIDplus:] synonym: "chlorodifluoroazane" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF2N" RELATED FORMULA [ChEBI:] synonym: "difluorochloroamine" RELATED [NIST Chemistry WebBook:] synonym: "FN(F)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF2N/c1-4(2)3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOUHCMXEAFYSA-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "NCl2F" RELATED [IUPAC:] synonym: "nitrogen chloride difluoride" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:13637-87-1 "CAS Registry Number" xref: Gmelin:259733 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13637-87-1 "CAS Registry Number" is_a: CHEBI:37381 ! nitrogen halide [Term] id: CHEBI:37384 name: bismuth coordination entity synonym: "bismuth coordination compounds" RELATED [ChEBI:] synonym: "bismuth coordination entities" RELATED [ChEBI:] synonym: "bismuth coordination entity" EXACT [ChEBI:] is_a: CHEBI:36562 ! main-group coordination entity is_a: CHEBI:37196 ! bismuth molecular entity [Term] id: CHEBI:37385 name: hexabromobismuthate(3-) def: "A bismuth coordination entity that has formula BiBr6." [] synonym: "[BiBr6](3-)" RELATED [MolBase:] synonym: "BiBr6" RELATED FORMULA [ChEBI:] synonym: "Br[Bi-3](Br)(Br)(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "hexabromidobismuthate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabromidobismuthate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabromobismate(3-)" RELATED [ChEBI:] synonym: "hexabromobismuthate(3-)" EXACT [IUPAC:] synonym: "hexabromobismuthate(III)" RELATED [IUPAC:] synonym: "InChI=1/Bi.6BrH/h;6*1H/q+3;;;;;;/p-6/fBi.6Br/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEXRZQOBIHTKLH-FZYDOVSTCN" RELATED InChIKey [ChEBI:] xref: Gmelin:305901 "Gmelin Registry Number" xref: MolBase:1890 "MolBase" is_a: CHEBI:37384 ! bismuth coordination entity is_a: CHEBI:51524 ! perbromometallate anion [Term] id: CHEBI:37386 name: aurantio-obtusin alt_id: CHEBI:548506 alt_id: CHEBI:564867 synonym: "1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RNXZPKOEJUFJON-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:67979-25-3 "CAS Registry Number" is_a: CHEBI:37485 ! hydroxyanthraquinones [Term] id: CHEBI:37387 name: H3HP-DO3A synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/f/h23,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUHNCOJRJBMSU-WMQLBYIKCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_parent_hydride CHEBI:37391 ! 1,4,7,10-tetraazacyclododecane relationship: is_conjugate_acid_of CHEBI:37388 ! HP-DO3A(3-) [Term] id: CHEBI:37388 name: HP-DO3A(3-) synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3/fC17H29N4O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUHNCOJRJBMSU-DAVFPKKLCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:37387 ! H3HP-DO3A [Term] id: CHEBI:3739 name: clemastine fumarate def: "The fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions." [] synonym: "(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine fumarate (1:1)" RELATED [ChemIDplus:] synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidinium (2E)-3-carboxyprop-2-enoate" RELATED [IUPAC:] synonym: "C25H30ClNO5" RELATED FORMULA [ChEBI:] synonym: "clemastine hydrogen fumarate" RELATED [ChemIDplus:] synonym: "InChI=1/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1/f/h;5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMGQWSIVQFOFOQ-GNXBNERIDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:6472482 "Beilstein Registry Number" xref: ChemIDplus:14976-57-9 "CAS Registry Number" xref: DrugBank:DB00283 "DrugBank" xref: KEGG DRUG:14976-57-9 "CAS Registry Number" xref: KEGG DRUG:D00666 "KEGG DRUG" is_a: CHEBI:50921 ! fumarate salt relationship: has_part CHEBI:3738 ! clemastine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug relationship: has_role CHEBI:59683 ! antipruritic drug [Term] id: CHEBI:37390 name: azoxy compound def: "An N-oxide of an azo compound of structure RN=N(+)(O(-))R." [] synonym: "azoxy compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "compose azoxyque" RELATED [IUPAC:] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:37391 name: 1,4,7,10-tetraazacyclododecane alt_id: CHEBI:122957 def: "A crown amine that has formula C8H20N4." [] synonym: "1,4,7,10-tetraazacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[12]aneN4" RELATED [IUPAC:] synonym: "C1CNCCNCCNCCN1" RELATED SMILES [ChEBI:] synonym: "C8H20N4" RELATED FORMULA [ChEBI:] synonym: "cyclen" RELATED [ChemIDplus:] synonym: "InChI=1/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QBPPRVHXOZRESW-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:606114 "Beilstein Registry Number" xref: ChemIDplus:294-90-6 "CAS Registry Number" xref: Gmelin:50235 "Gmelin Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37411 ! crown amine is_a: CHEBI:37949 ! azacycloalkane [Term] id: CHEBI:37392 name: ribonic acid phosphate synonym: "ribonic acid phosphates" RELATED [ChEBI:] is_a: CHEBI:22300 ! aldonic acid phosphate [Term] id: CHEBI:37393 name: 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate alt_id: CHEBI:11681 alt_id: CHEBI:19930 is_a: CHEBI:17264 ! phosphatidylglycerol phosphate [Term] id: CHEBI:37394 name: podorhizol alt_id: CHEBI:582726 def: "A benzodioxole that has formula C22H24O8." [] synonym: "(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy(3,4,5-trimethoxyphenyl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O)c1cc(OC)c(OC)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C22H24O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNWCWBJEKCTIML-PNHOKKKMBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:59366-91-5 "CAS Registry Number" is_a: CHEBI:38298 ! benzodioxoles relationship: has_functional_parent CHEBI:42639 ! gamma-butyrolactone [Term] id: CHEBI:37395 name: mucopolysaccharide alt_id: CHEBI:25425 alt_id: CHEBI:7011 def: "Any of the group of polysaccharides composed of alternating units from uronic acids and glycosamines, and commonly partially esterified with sulfuric acid." [] synonym: "mucopolisacarido" RELATED [ChEBI:] synonym: "mucopolisacaridos" RELATED [IUPAC:] synonym: "Mucopolysaccharid" RELATED [ChEBI:] synonym: "Mucopolysaccharide" EXACT [KEGG COMPOUND:] synonym: "mucopolysaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "Mukopolysaccharid" RELATED [ChEBI:] xref: KEGG COMPOUND:C05114 "KEGG COMPOUND" is_a: CHEBI:18085 ! glycosaminoglycan [Term] id: CHEBI:37396 name: proteoglycan alt_id: CHEBI:26351 alt_id: CHEBI:8582 def: "A protein in which the carbohydrate units are polysaccharides that contain amino sugars. The protein is glycosylated by one or more (up to about 100) glycosaminoglycans." [] synonym: "Proteoglycan" EXACT [KEGG COMPOUND:] synonym: "proteoglycans" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00866 "KEGG COMPOUND" is_a: CHEBI:17089 ! glycoprotein is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:37397 name: chondroitin sulfate alt_id: CHEBI:23224 alt_id: CHEBI:3676 def: "Any of a class of 10--60 kDa glycosaminoglycan sulfates, widely distributed in cartilage and other mammalian connective tissues." [] synonym: "chondroitin polysulfate" RELATED [ChemIDplus:] synonym: "Chondroitin sulfate" EXACT [KEGG COMPOUND:] synonym: "chondroitin sulfates" RELATED [ChemIDplus:] synonym: "chondroitin sulfuric acid" RELATED [ChemIDplus:] synonym: "chondroitin sulphate" RELATED [ChemIDplus:] synonym: "Chondroitinsulfat" RELATED [ChEBI:] xref: ChemIDplus:9007-28-7 "CAS Registry Number" xref: KEGG COMPOUND:9007-28-7 "CAS Registry Number" xref: KEGG COMPOUND:C00607 "KEGG COMPOUND" is_a: CHEBI:35722 ! glycosaminoglycan sulfate is_a: CHEBI:37395 ! mucopolysaccharide relationship: has_functional_parent CHEBI:16137 ! chondroitin D-glucuronate [Term] id: CHEBI:37398 name: nucleotide-aldonic acid synonym: "nucleotide-aldonic acids" RELATED [ChEBI:] is_a: CHEBI:35241 ! nucleotide-carbohydrate [Term] id: CHEBI:37401 name: 1,4,8,11-tetraazacyclotetradecane alt_id: CHEBI:305354 def: "A crown amine that has formula C10H24N4." [] synonym: "1,4,8,11-tetraazacyclo-tetradecane" RELATED [NIST Chemistry WebBook:] synonym: "1,4,8,11-tetraazacyclotetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[14]aneN4" RELATED [IUPAC:] synonym: "C10H24N4" RELATED FORMULA [ChEBI:] synonym: "C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "cyclam" RELATED [ChemIDplus:] synonym: "InChI=1/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MDAXKAUIABOHTD-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:111811 "Beilstein Registry Number" xref: ChemIDplus:295-37-4 "CAS Registry Number" xref: Gmelin:4059 "Gmelin Registry Number" xref: NIST Chemistry WebBook:295-37-4 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37411 ! crown amine is_a: CHEBI:37949 ! azacycloalkane [Term] id: CHEBI:37402 name: (1,4,8,11-tetraazacyclotetradecane)copper(2+) def: "A coronate that has formula C10H24CuN4." [] synonym: "(1,4,8,11-tetraazacyclotetradecane)copper(II)" RELATED [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)" RELATED [PDBeChem:] synonym: "[Cu(cyclam)](2+)" RELATED [IUPAC:] synonym: "[Cu++].C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "C10H24CuN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFFRGXSRPUXLRK-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Gmelin:2138513 "Gmelin Registry Number" xref: Gmelin:4354 "Gmelin Registry Number" xref: PDBeChem:MM1 "PDBeChem" is_a: CHEBI:37403 ! copper coordination entity is_a: CHEBI:37442 ! coronate relationship: has_part CHEBI:37401 ! 1,4,8,11-tetraazacyclotetradecane [Term] id: CHEBI:37403 name: copper coordination entity synonym: "copper coordination compounds" RELATED [ChEBI:] synonym: "copper coordination entities" RELATED [ChEBI:] synonym: "copper coordination entity" EXACT [ChEBI:] is_a: CHEBI:23377 ! copper molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:37404 name: elemental copper is_a: CHEBI:23377 ! copper molecular entity [Term] id: CHEBI:37405 name: 1,4,7-triazonane def: "A crown amine that has formula C6H15N3." [] synonym: "1,4,7-triazacyclononane" RELATED [ChemIDplus:] synonym: "1,4,7-triazonane" EXACT IUPAC_NAME [IUPAC:] synonym: "[9]aneN3" RELATED [IUPAC:] synonym: "C1CNCCNCCN1" RELATED SMILES [ChEBI:] synonym: "C6H15N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ITWBWJFEJCHKSN-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "tacn" RELATED [IUPAC:] xref: Beilstein:773877 "Beilstein Registry Number" xref: ChemIDplus:4730-54-5 "CAS Registry Number" xref: Gmelin:2614 "Gmelin Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37411 ! crown amine is_a: CHEBI:37949 ! azacycloalkane [Term] id: CHEBI:37406 name: cyclic ether synonym: "cyclic ether" EXACT [IUPAC:] synonym: "cyclic ethers" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic ethers" RELATED [ChEBI:] is_a: CHEBI:25698 ! ether is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:37407 name: epoxy compound def: "Compounds in which an oxygen atom is directly attached to two adjacent or non-adjacent carbon atoms of a carbon chain or ring system; thus cyclic ethers." [] synonym: "epoxy compounds" RELATED [ChEBI:] synonym: "epoxy compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37406 ! cyclic ether [Term] id: CHEBI:37408 name: crown ether def: "Crown compounds containing only oxygen as coordinating atom." [] synonym: "crown ether" EXACT IUPAC_NAME [IUPAC:] synonym: "crown ethers" RELATED [ChEBI:] synonym: "crown ethers" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37406 ! cyclic ether is_a: CHEBI:37409 ! crown compound [Term] id: CHEBI:37409 name: crown compound def: "A macrocyclic polydentate compound, usually uncharged, in which three or more coordinating ring atoms are or may become suitably close for easy formation of chelate complexes with metal ions or other cationic species." [] synonym: "corona" RELATED [IUPAC:] synonym: "coronand" RELATED [IUPAC:] synonym: "coronands" RELATED [IUPAC:] synonym: "couronne" RELATED [IUPAC:] synonym: "crown" EXACT IUPAC_NAME [IUPAC:] synonym: "crown compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24532 ! organic heterocyclic compound [Term] id: CHEBI:37410 name: arene epoxide def: "Any epoxide formally derived from an arene by the 1,2 addition of an oxygen atom to a double bond." [] synonym: "arene epoxide" EXACT [IUPAC:] synonym: "arene epoxides" RELATED [ChEBI:] synonym: "arene epoxides" EXACT IUPAC_NAME [IUPAC:] synonym: "arene oxides" RELATED [IUPAC:] xref: CiteXplore:6420144 "PubMed citation" is_a: CHEBI:32955 ! epoxide [Term] id: CHEBI:37411 name: crown amine def: "Crown compounds containing only nitrogen as coordinating atom." [] synonym: "crown amines" RELATED [ChEBI:] synonym: "polyamine coronand" RELATED [ChEBI:] synonym: "polyamine coronands" RELATED [ChEBI:] is_a: CHEBI:37409 ! crown compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:37412 name: phosphoshikimic acid synonym: "phosphoshikimic acids" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:37413 name: nucleoside triphosphate analogue synonym: "nucleoside triphosphate analogues" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:37415 name: alpha-amanitin alt_id: CHEBI:10207 alt_id: CHEBI:37414 def: "A heterodetic cyclic peptide that has formula C39H54N10O14S." [] synonym: "1,8-anhydro-S(1),C(2.5)-cyclo[L-cysteinyl-L-asparaginyl-trans-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-L-tryptophylglycyl-L-isoleucylglycine] (R)-S(1)-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@@]1([H])C(=O)N[C@@]([H])([C@@H](C)[C@@H](O)CO)C(=O)N2" RELATED SMILES [ChEBI:] synonym: "alpha-Amanitin" EXACT [KEGG COMPOUND:] synonym: "alpha-Amanitine" RELATED [ChemIDplus:] synonym: "alpha-Amatoxin" RELATED [ChemIDplus:] synonym: "C39H54N10O14S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1/f/h41-45,47-48H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CIORWBWIBBPXCG-MKELGLIBDL" RELATED InChIKey [ChEBI:] xref: Beilstein:1071138 "Beilstein Registry Number" xref: ChemIDplus:23109-05-9 "CAS Registry Number" xref: KEGG COMPOUND:23109-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C08438 "KEGG COMPOUND" is_a: CHEBI:24533 ! heterodetic cyclic peptide relationship: has_role CHEBI:25442 ! mycotoxin relationship: has_role CHEBI:37416 ! RNA polymerase inhibitor [Term] id: CHEBI:37416 name: RNA polymerase inhibitor synonym: "RNA polymerase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:37417 name: scillirosidin synonym: "6beta-acetoxy-3beta,8alpha,14-trihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21C)OC(C)=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "C26H34O7" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C27H36O6/c1-16(28)33-21-14-26(4)22(24(2)10-7-18(29)13-20(21)24)9-11-25(3)19(8-12-27(25,26)31)17-5-6-23(30)32-15-17/h5-6,13,15,18-19,21-22,29,31H,7-12,14H2,1-4H3/t18-,19+,21+,22+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQJHFOODDAZNV-RKIKRYHGBX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:507-59-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:22934 ! bufanolide [Term] id: CHEBI:37418 name: 1,4,7-trithionane def: "A crown thioether that has formula C6H12S3." [] synonym: "1,4,7-trithionane" EXACT IUPAC_NAME [IUPAC:] synonym: "[9]aneS3" RELATED [IUPAC:] synonym: "C1CSCCSCCS1" RELATED SMILES [ChEBI:] synonym: "C6H12S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNPKQVPJAHPSB-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:1616445 "Beilstein Registry Number" xref: ChemIDplus:6573-11-1 "CAS Registry Number" xref: Gmelin:49987 "Gmelin Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37437 ! crown thioether [Term] id: CHEBI:37419 name: 12-hydroxyjasmonic acid 12-O-beta-D-glucoside alt_id: CHEBI:27169 alt_id: CHEBI:9772 def: "A beta-D-glucoside that has formula C18H28O9." [] synonym: "C18H28O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1O[C@@H](OCC\\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUTMEENBPQXSKZ-RDPRTLAJDT" RELATED InChIKey [ChEBI:] synonym: "Tuberonic acid glucoside" RELATED [KEGG COMPOUND:] synonym: "{(1R,2R)-2-[(2Z)-5-(beta-D-glucopyranosyloxy)pent-2-en-1-yl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:120399-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C08558 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:37420 ! 12-hydroxyjasmonic acid [Term] id: CHEBI:37420 name: 12-hydroxyjasmonic acid def: "An oxo carboxylic acid that has formula C12H18O4." [] synonym: "(-)-12-hydroxyjasmonic acid" RELATED [ChEBI:] synonym: "(1R,2R)-12-hydroxyjasmonic acid" RELATED [ChEBI:] synonym: "C12H18O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZGFUGXQKMEMOO-AURVJVOIDK" RELATED InChIKey [ChEBI:] synonym: "OCC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5002681 "Beilstein Registry Number" xref: Beilstein:5334635 "Beilstein Registry Number" is_a: CHEBI:25754 ! oxo carboxylic acid relationship: has_functional_parent CHEBI:18292 ! jasmonic acid [Term] id: CHEBI:37421 name: carbohydrate lactone synonym: "carbohydrate lactones" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:37422 name: arabinono-1,4-lactone is_a: CHEBI:22598 ! arabinonolactone [Term] id: CHEBI:37423 name: galacturonolactone synonym: "galacturonolactones" RELATED [ChEBI:] is_a: CHEBI:37431 ! uronolactone [Term] id: CHEBI:37424 name: sterol 3-beta-D-glucoside alt_id: CHEBI:26769 alt_id: CHEBI:9267 synonym: "Sterol 3-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "sterol 3-beta-D-glucoside" EXACT [ChEBI:] synonym: "sterol 3-beta-D-glucosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C03641 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside [Term] id: CHEBI:37425 name: L-galactonic acid synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-WTWMHTDIDK" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24149 ! galactonic acid relationship: is_conjugate_acid_of CHEBI:53071 ! L-galactonate relationship: is_enantiomer_of CHEBI:16534 ! D-galactonic acid [Term] id: CHEBI:37426 name: aldarolactone synonym: "aldarolactones" RELATED [ChEBI:] is_a: CHEBI:37421 ! carbohydrate lactone [Term] id: CHEBI:37427 name: ketoaldonolactone synonym: "ketoaldonolactones" RELATED [ChEBI:] is_a: CHEBI:37421 ! carbohydrate lactone [Term] id: CHEBI:37429 name: aldonolactone phosphate synonym: "aldonolactone phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:3743 name: clidinium alt_id: CHEBI:126351 def: "The ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome." [] synonym: "3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane" RELATED [ChEMBL:] synonym: "3-hydroxy-1-methylquinuclidinium benzilate ester" RELATED [ChemIDplus:] synonym: "3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Clidinium" EXACT [KEGG COMPOUND:] synonym: "CLIDINIUM" EXACT [ChEMBL:] synonym: "InChI=1/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+" RELATED InChI [ChEBI:] synonym: "InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQBH" RELATED InChIKey [ChEBI:] synonym: "N-methyl quinuclidinyl benzilate" RELATED [ChemIDplus:] xref: Beilstein:8798002 "Beilstein Registry Number" xref: ChemIDplus:7020-55-5 "CAS Registry Number" xref: DrugBank:DB00771 "DrugBank" xref: KEGG COMPOUND:7020-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C07853 "KEGG COMPOUND" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35267 ! quaternary ammonium ion relationship: has_functional_parent CHEBI:115239 ! 3-quinuclidinol relationship: has_functional_parent CHEBI:39414 ! benzilic acid relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:50370 ! parasympatholytic relationship: has_role CHEBI:53784 ! antispasmodic drug [Term] id: CHEBI:37431 name: uronolactone synonym: "uronolactones" RELATED [ChEBI:] is_a: CHEBI:37421 ! carbohydrate lactone [Term] id: CHEBI:37432 name: mannonolactone synonym: "mannonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:37433 name: gulonolactone synonym: "gulonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:37434 name: ribonolactone synonym: "ribonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:37437 name: crown thioether def: "Crown compounds containing only sulfur as coordinating atom." [] synonym: "crown thioether" EXACT [ChEBI:] synonym: "crown thioethers" RELATED [ChEBI:] synonym: "sulfur coronand" RELATED [ChEBI:] synonym: "sulfur coronands" RELATED [ChEBI:] is_a: CHEBI:37409 ! crown compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:37438 name: 1,4,7,10-tetrathiacyclododecane def: "A crown thioether that has formula C8H16S4." [] synonym: "1,4,7,10-tetrathiacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[12]aneS4" RELATED [IUPAC:] synonym: "C1CSCCSCCSCCS1" RELATED SMILES [ChEBI:] synonym: "C8H16S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H16S4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MULBAFLKPUVJKC-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:1680242 "Beilstein Registry Number" xref: ChemIDplus:25423-56-7 "CAS Registry Number" xref: Gmelin:3535 "Gmelin Registry Number" xref: NIST Chemistry WebBook:25423-56-7 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37437 ! crown thioether [Term] id: CHEBI:37439 name: 3-isopropenylpimeloyl-CoA alt_id: CHEBI:20091 alt_id: CHEBI:29481 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Isopropenylpimelyl-CoA" RELATED [UM-BBD:] synonym: "3-Isopropenylpimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H50N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O17P3S/c1-6-7-8-19(18(2)3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19-20,24-26,30,41-42H,2,6-15H2,1,3-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVDLLDLJOHKHFW-WDOTYWAQDM" RELATED InChIKey [ChEBI:] xref: ChEBI:c0686 "UM-BBD compID" xref: KEGG COMPOUND:C11936 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:3744 name: clidinium bromide def: "The bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome." [] synonym: "(+-)-3-hydroxy-1-methylquinuclidinium bromide benzilate" RELATED [ChemIDplus:] synonym: "1-methyl-3-(benziloyloxy)quinuclidinium bromide" RELATED [ChemIDplus:] synonym: "3-(2,2-diphenyl-2-hydroxyethanoyloxy)-quinuclidinium bromide" RELATED [ChemIDplus:] synonym: "3-(benziloyloxy)-1-methylquinuclidinium bromide" RELATED [ChemIDplus:] synonym: "3-hydroxy-1-methylquinuclidinium bromide benzilate" RELATED [ChemIDplus:] synonym: "3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "bromure de clidinium" RELATED INN [ChemIDplus:] synonym: "bromuro de clidinio" RELATED INN [ChemIDplus:] synonym: "C22H26BrNO3" RELATED FORMULA [ChEBI:] synonym: "clidinii bromidum" RELATED INN [ChemIDplus:] synonym: "clidinium bromide" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1/t17-,20?,23+;/fC22H26NO3.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKEGFOKQMZHVOW-DJOXPHAUDF" RELATED InChIKey [ChEBI:] synonym: "quinuclidinol methylbromide, benzilate" RELATED [ChemIDplus:] xref: DrugBank:DB00771 "DrugBank" xref: KEGG DRUG:3485-62-9 "CAS Registry Number" xref: KEGG DRUG:D00716 "KEGG DRUG" xref: Patent:US2648667 "Patent" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:48369 ! organic bromide salt relationship: has_functional_parent CHEBI:115239 ! 3-quinuclidinol relationship: has_functional_parent CHEBI:39414 ! benzilic acid relationship: has_part CHEBI:3743 ! clidinium relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:50370 ! parasympatholytic relationship: has_role CHEBI:53784 ! antispasmodic drug [Term] id: CHEBI:37440 name: 3-oxoadipic acid synonym: "3-Oxoadipic acid" EXACT [KEGG COMPOUND:] synonym: "3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Ketoadipic acid" RELATED [ChemIDplus:] synonym: "beta-Oxoadipic acid" RELATED [ChemIDplus:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTGHRDFWYQHVFW-PSPNOWEWCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1775833 "Beilstein Registry Number" xref: ChemIDplus:689-31-6 "CAS Registry Number" xref: KEGG COMPOUND:C00846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 ! adipic acid relationship: is_conjugate_acid_of CHEBI:15775 ! 3-oxoadipate(2-) [Term] id: CHEBI:37441 name: ketoaldose phosphate is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:37442 name: coronate def: "A chelate complex of crown compound (coronand)." [] synonym: "coronados" RELATED [IUPAC:] synonym: "coronates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33240 ! coordination entity [Term] id: CHEBI:37443 name: 1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane def: "A crown compound that has formula C12H28O2P4." [] synonym: "1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[18]aneP4O2" RELATED [IUPAC:] synonym: "C12H28O2P4" RELATED FORMULA [ChEBI:] synonym: "C1CPCCPCCOCCPCCPCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H28O2P4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h15-18H,1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSMLXALYQIRSS-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37409 ! crown compound [Term] id: CHEBI:37444 name: benzo-15-crown-5 alt_id: CHEBI:359204 def: "A crown ether that has formula C14H20O5." [] synonym: "2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo-15-crown-5" EXACT [IUPAC:] synonym: "benzo[6]1,4,7,10,13-pentaoxacyclopentadecane" RELATED [NIST Chemistry WebBook:] synonym: "benzyl 15-crown-5" RELATED [ChemIDplus:] synonym: "C14H20O5" RELATED FORMULA [ChEBI:] synonym: "C1COCCOc2ccccc2OCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNEPSTUXZLEUCK-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "monobenzo-15-crown-5" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:14098-44-3 "CAS Registry Number" xref: ChemIDplus:1624106 "Beilstein Registry Number" xref: Gmelin:5454 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14098-44-3 "CAS Registry Number" is_a: CHEBI:37408 ! crown ether [Term] id: CHEBI:37445 name: folate alt_id: CHEBI:24074 alt_id: CHEBI:24076 def: "A group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] synonym: "folates" RELATED [ChEBI:] synonym: "folates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:37447 name: 5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin synonym: "4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H38N8" RELATED FORMULA [ChEBI:] synonym: "C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-/fC44H38N8/h45,48H/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ABCGFHPGHXSVKI-QZZTWPRNDP" RELATED InChIKey [ChEBI:] synonym: "tetra(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:] xref: Beilstein:3586693 "Beilstein Registry Number" xref: ChemIDplus:38673-65-3 "CAS Registry Number" xref: Gmelin:87183 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:8337 ! porphyrin [Term] id: CHEBI:37448 name: 2-dehydro-3-deoxy-L-fuconate alt_id: CHEBI:11556 alt_id: CHEBI:19534 def: "A fuconate that has formula C6H9O5." [] synonym: "3,6-dideoxy-L-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(O)[C@@]([H])(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1/fC6H9O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRIWJYNKZPJVRL-DEMVXXENDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:24961 ! ketoaldonate is_a: CHEBI:33769 ! fuconates relationship: has_functional_parent CHEBI:21291 ! L-fuconate relationship: is_conjugate_base_of CHEBI:16950 ! 2-dehydro-3-deoxy-L-fuconic acid [Term] id: CHEBI:37449 name: 2-deoxy-alpha-D-glucoside alt_id: CHEBI:1085 alt_id: CHEBI:19562 synonym: "2-deoxy-alpha-D-arabino-hexosides" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-alpha-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "2-deoxy-alpha-D-glucosides" RELATED [ChEBI:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03573 "KEGG COMPOUND" is_a: CHEBI:19555 ! 2-deoxy-D-glucoside is_a: CHEBI:22390 ! alpha-D-glucoside [Term] id: CHEBI:3745 name: clindamycin alt_id: CHEBI:471539 alt_id: CHEBI:471663 alt_id: CHEBI:567666 alt_id: CHEBI:581668 def: "A S-glycosyl compound that has formula C18H33ClN2O5S." [] synonym: "7(S)-Chloro-7-deoxylincomycin" RELATED [ChemIDplus:] synonym: "7-CDL" RELATED [ChemIDplus:] synonym: "C18H33ClN2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Cleocin (TN)" RELATED [KEGG DRUG:] synonym: "Clindamycin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDLRVYVGXIQJDK-JSWPLKRZDL" RELATED InChIKey [ChEBI:] synonym: "Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside" RELATED [ChemIDplus:] synonym: "methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-glycero-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:18323-44-9 "CAS Registry Number" xref: KEGG COMPOUND:18323-44-9 "CAS Registry Number" xref: KEGG COMPOUND:C06914 "KEGG COMPOUND" xref: KEGG DRUG:D00277 "KEGG DRUG" is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:35275 ! S-glycosyl compound is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:37450 name: 2-methoxyestrone 3-glucosiduronic acid alt_id: CHEBI:1190 alt_id: CHEBI:19676 def: "A steroid glucosiduronic acid that has formula C25H32O9." [] synonym: "2-methoxy-17-oxoestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methoxyestrone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "2-methoxyestrone 3-glucuronoside" RELATED [ChEBI:] synonym: "2-Methoxyestrone-3-glucuronide" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(OC)cc21" RELATED SMILES [ChEBI:] synonym: "C25H32O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=NZTHZDNDYACBSX-RHCNFRDGDM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:25577-70-2 "CAS Registry Number" xref: KEGG COMPOUND:25577-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C11132 "KEGG COMPOUND" xref: LIPID MAPS:LMST05010010 "LIPID MAPS instance" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:1189 ! 2-methoxyestrone [Term] id: CHEBI:37451 name: 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid alt_id: CHEBI:24007 alt_id: CHEBI:4908 def: "A steroid glucosiduronic acid that has formula C25H38O8." [] synonym: "17-oxo-5beta-androstan-3alpha-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid" RELATED [ChEBI:] synonym: "3alpha-hydroxyetiocholan-17-one 3-glucuronide" RELATED [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C25H38O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Etiocholan-3alpha-ol-17-one 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "etiocholan-3alpha-ol-17-one 3-glucuronoside" RELATED [ChEBI:] synonym: "InChI=1/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFUIRAVTUVCQTF-CRPCJALSDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:3602-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C11136 "KEGG COMPOUND" xref: LIPID MAPS:LMST05010014 "LIPID MAPS instance" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:28195 ! 3alpha-hydroxy-5beta-androstan-17-one [Term] id: CHEBI:37452 name: phenanthrene-1,2-diol alt_id: CHEBI:18897 alt_id: CHEBI:37428 def: "A phenanthrenediol that has formula C14H10O2." [] synonym: "1,2-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "C14H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNMUTKMLCMUDSB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(ccc3ccccc23)c1O" RELATED SMILES [ChEBI:] synonym: "phenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2579683 "Beilstein Registry Number" xref: UM-BBD:c0546 "UM-BBD compID" is_a: CHEBI:37453 ! phenanthrenediol [Term] id: CHEBI:37453 name: phenanthrenediol alt_id: CHEBI:23785 alt_id: CHEBI:25960 synonym: "C14H10O2" RELATED FORMULA [ChEBI:] synonym: "phenanthrenediol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25961 ! phenanthrenes [Term] id: CHEBI:37454 name: 9,10-phenanthroquinone alt_id: CHEBI:177749 alt_id: CHEBI:20817 alt_id: CHEBI:2330 def: "A phenanthrene that has formula C14H8O2." [] synonym: "9,10-Phenanthrenedione" RELATED [KEGG COMPOUND:] synonym: "9,10-phenanthrenequinone" RELATED [UM-BBD:] synonym: "9,10-Phenanthroquinone" EXACT [KEGG COMPOUND:] synonym: "C14H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YYVYAPXYZVYDHN-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "O=C1C(=O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "Phenanthraquinone" RELATED [KEGG COMPOUND:] synonym: "phenanthrene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenanthrenequinone" RELATED [KEGG COMPOUND:] xref: Beilstein:608838 "Beilstein Registry Number" xref: ChemIDplus:84-11-7 "CAS Registry Number" xref: KEGG COMPOUND:84-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C03243 "KEGG COMPOUND" xref: NIST Chemistry WebBook:84-11-7 "CAS Registry Number" xref: UM-BBD:c0511 "UM-BBD compID" is_a: CHEBI:25961 ! phenanthrenes [Term] id: CHEBI:37455 name: ribulose 5-phosphate alt_id: CHEBI:13040 alt_id: CHEBI:26572 is_a: CHEBI:26573 ! ribulose phosphate relationship: has_functional_parent CHEBI:28721 ! ribulose [Term] id: CHEBI:37456 name: 1-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "1-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSLTXOSGWUKDQR-YAQRNVERCY" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1cccc2c1ccc1ccccc21" RELATED SMILES [ChEBI:] synonym: "phenanthren-1-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2537488 "Beilstein Registry Number" is_a: CHEBI:37457 ! phenanthryl hydrogen sulfate relationship: is_conjugate_acid_of CHEBI:19083 ! 1-phenanthryl sulfate [Term] id: CHEBI:37457 name: phenanthryl hydrogen sulfate synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthryl hydrogen sulfates" RELATED [ChEBI:] is_a: CHEBI:25964 ! phenanthryl monosulfate [Term] id: CHEBI:37458 name: 2-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "2-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCNZBVHCFDPEAJ-YAQRNVERCS" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "phenanthren-2-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2536510 "Beilstein Registry Number" is_a: CHEBI:37457 ! phenanthryl hydrogen sulfate relationship: is_conjugate_acid_of CHEBI:19761 ! 2-phenanthryl sulfate [Term] id: CHEBI:37459 name: 3-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "3-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DFCZQECVFFVKDE-YAQRNVERCX" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "phenanthren-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2537525 "Beilstein Registry Number" is_a: CHEBI:37457 ! phenanthryl hydrogen sulfate relationship: is_conjugate_acid_of CHEBI:20185 ! 3-phenanthryl sulfate [Term] id: CHEBI:3746 name: clindamycin phosphate is_a: CHEBI:22529 ! amino sugar phosphate relationship: has_functional_parent CHEBI:3745 ! clindamycin [Term] id: CHEBI:37460 name: 4-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "4-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHHMZVUHHGUQB-YAQRNVERCX" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "phenanthren-4-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2537431 "Beilstein Registry Number" is_a: CHEBI:37457 ! phenanthryl hydrogen sulfate relationship: is_conjugate_acid_of CHEBI:20470 ! 4-phenanthryl sulfate [Term] id: CHEBI:37461 name: 9-phenanthryl hydrogen sulfate def: "A phenanthryl hydrogen sulfate that has formula C14H10O4S." [] synonym: "9-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YOZPSKKPTONSSV-YAQRNVERCB" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)Oc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "phenanthren-9-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2288929 "Beilstein Registry Number" is_a: CHEBI:37457 ! phenanthryl hydrogen sulfate relationship: is_conjugate_acid_of CHEBI:20832 ! 9-phenanthryl sulfate [Term] id: CHEBI:37462 name: L-tagatose is_a: CHEBI:33954 ! tagatose [Term] id: CHEBI:37463 name: ADP-D-ribose 2'-phosphate alt_id: CHEBI:20849 alt_id: CHEBI:2352 def: "A ADP-aldose that has formula C15H24N5O17P3." [] synonym: "2'-phosphoadenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine diphosphate ribose" RELATED [ChemIDplus:] synonym: "ADP-ribose 2'-phosphate" RELATED [ChEBI:] synonym: "ADPribose 2'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C15H24N5O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1/f/h25-26,28,30H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OCOLIMYIUOUURJ-OARIMMLXDK" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03246 "KEGG COMPOUND" is_a: CHEBI:17193 ! ADP-aldose relationship: has_functional_parent CHEBI:16864 ! ADP-D-ribose relationship: is_conjugate_acid_of CHEBI:58673 ! ADP-D-ribose 2'-phosphate(4-) [Term] id: CHEBI:37464 name: 3,4-dihydrophenanthrene-3,4-diol def: "A dihydrophenanthrenediol that has formula C14H12O2." [] synonym: "3,4-dihydro-3,4-phenanthrenediol" RELATED [ChemIDplus:] synonym: "3,4-dihydromorphol" RELATED [ChemIDplus:] synonym: "3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "OC1C=Cc2ccc3ccccc3c2C1O" RELATED SMILES [ChEBI:] synonym: "phenanthrene-3,4-dihydrodiol" RELATED [ChemIDplus:] xref: ChemIDplus:20057-09-4 "CAS Registry Number" is_a: CHEBI:23738 ! dihydrophenanthrenediol relationship: has_functional_parent CHEBI:16760 ! phenanthrene-3,4-diol [Term] id: CHEBI:37465 name: (3R,4S)-3,4-dihydrophenanthrene-3,4-diol def: "A cis-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." [] synonym: "(3R,4S)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-TZMCWYRMBH" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=Cc2ccc3ccccc3c2[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8143929 "Beilstein Registry Number" is_a: CHEBI:23286 ! cis-3,4-dihydrophenanthrene-3,4-diol relationship: is_enantiomer_of CHEBI:15386 ! (3S,4R)-3,4-dihydrophenanthrene-3,4-diol [Term] id: CHEBI:37466 name: O-phosphocorrinoid synonym: "O-phosphocorrinoids" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:37467 name: (3S,4S)-3,4-dihydrophenanthrene-3,4-diol def: "A trans-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." [] synonym: "(3S,4S)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-GXTWGEPZBW" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5264942 "Beilstein Registry Number" is_a: CHEBI:27051 ! trans-3,4-dihydrophenanthrene-3,4-diol relationship: is_enantiomer_of CHEBI:37468 ! (3R,4R)-3,4-dihydrophenanthrene-3,4-diol [Term] id: CHEBI:37468 name: (3R,4R)-3,4-dihydrophenanthrene-3,4-diol def: "A trans-3,4-dihydrophenanthrene-3,4-diol that has formula C14H12O2." [] synonym: "(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOTICWSJABVKPW-OCCSQVGLBE" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=Cc2ccc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1912841 "Beilstein Registry Number" is_a: CHEBI:27051 ! trans-3,4-dihydrophenanthrene-3,4-diol relationship: is_enantiomer_of CHEBI:37467 ! (3S,4S)-3,4-dihydrophenanthrene-3,4-diol [Term] id: CHEBI:37469 name: 9,10-dihydrophenanthrene-9,10-diol def: "A dihydrophenanthrenediol that has formula C14H12O2." [] synonym: "9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MFXNBQWUTDDOKE-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "OC1C(O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:2332681 "Beilstein Registry Number" xref: Gmelin:566794 "Gmelin Registry Number" is_a: CHEBI:23738 ! dihydrophenanthrenediol relationship: has_functional_parent CHEBI:20814 ! phenanthrene-9,10-diol [Term] id: CHEBI:3747 name: clitidine 5'-phosphate is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:37470 name: trans-9,10-dihydrophenanthrene-9,10-diol synonym: "(E)-9,10-dihydro-9,10-phenanthrenediol" RELATED [ChemIDplus:] synonym: "(E)-9,10-dihydroxy-9,10-dihydrophenanthrene" RELATED [ChemIDplus:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "rel-(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3204737 "Beilstein Registry Number" xref: ChemIDplus:572-41-8 "CAS Registry Number" xref: NIST Chemistry WebBook:572-41-8 "CAS Registry Number" is_a: CHEBI:37469 ! 9,10-dihydrophenanthrene-9,10-diol [Term] id: CHEBI:37471 name: cis-9,10-dihydrophenanthrene-9,10-diol def: "A 9,10-dihydrophenanthrene-9,10-diol that has formula C14H12O2." [] synonym: "(9R,10S)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14+" RELATED InChI [ChEBI:] synonym: "InChIKey=MFXNBQWUTDDOKE-OKILXGFUBI" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:2053334 "Beilstein Registry Number" is_a: CHEBI:37469 ! 9,10-dihydrophenanthrene-9,10-diol [Term] id: CHEBI:37472 name: (1S,2S)-1,2-dihydrophenanthrene-1,2-diol def: "A trans-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." [] synonym: "(1S,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-KBPBESRZBX" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1876675 "Beilstein Registry Number" is_a: CHEBI:27038 ! trans-1,2-dihydrophenanthrene-1,2-diol relationship: is_enantiomer_of CHEBI:37473 ! (1R,2R)-1,2-dihydrophenanthrene-1,2-diol [Term] id: CHEBI:37473 name: (1R,2R)-1,2-dihydrophenanthrene-1,2-diol def: "A trans-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." [] synonym: "(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-ZIAGYGMSBZ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=Cc2c(ccc3ccccc23)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3133379 "Beilstein Registry Number" is_a: CHEBI:27038 ! trans-1,2-dihydrophenanthrene-1,2-diol relationship: is_enantiomer_of CHEBI:37472 ! (1S,2S)-1,2-dihydrophenanthrene-1,2-diol [Term] id: CHEBI:37474 name: cis-1,2-dihydrophenanthrene-1,2-diol synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37475 ! 1,2-dihydrophenanthrene-1,2-diol [Term] id: CHEBI:37475 name: 1,2-dihydrophenanthrene-1,2-diol def: "A dihydrophenanthrenediol that has formula C14H12O2." [] synonym: "1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "OC1C=Cc2c(ccc3ccccc23)C1O" RELATED SMILES [ChEBI:] is_a: CHEBI:23738 ! dihydrophenanthrenediol relationship: has_functional_parent CHEBI:37452 ! phenanthrene-1,2-diol [Term] id: CHEBI:37476 name: (1R,2S)-1,2-dihydrophenanthrene-1,2-diol def: "A cis-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." [] synonym: "(1R,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-UONOGXRCBZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=Cc2c(ccc3ccccc23)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:37474 ! cis-1,2-dihydrophenanthrene-1,2-diol relationship: is_enantiomer_of CHEBI:37477 ! (1S,2R)-1,2-dihydrophenanthrene-1,2-diol [Term] id: CHEBI:37477 name: (1S,2R)-1,2-dihydrophenanthrene-1,2-diol def: "A cis-1,2-dihydrophenanthrene-1,2-diol that has formula C14H12O2." [] synonym: "(1S,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZOALBNXOKAOEW-KGLIPLIRBO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:37474 ! cis-1,2-dihydrophenanthrene-1,2-diol relationship: is_enantiomer_of CHEBI:37476 ! (1R,2S)-1,2-dihydrophenanthrene-1,2-diol [Term] id: CHEBI:37479 name: 1,4,5,8-tetrahydroxyanthraquinone def: "A tetrahydroxyanthraquinone that has formula C14H8O6." [] synonym: "1,4,5,8-leucotetraoxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "1,4,5,8-tetrahydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,4,5,8-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,8-Tetrahydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,4,5,8-tetrahydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOGCSKLTQHBFLP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] xref: ChemIDplus:2154564 "Beilstein Registry Number" xref: ChemIDplus:81-60-7 "CAS Registry Number" xref: Gmelin:262330 "Gmelin Registry Number" xref: NIST Chemistry WebBook:81-60-7 "CAS Registry Number" is_a: CHEBI:37496 ! tetrahydroxyanthraquinone [Term] id: CHEBI:37480 name: D-galactopyranose 1-phosphate alt_id: CHEBI:20957 alt_id: CHEBI:4140 alt_id: CHEBI:59011 def: "A D-galactose phosphate of unspscified anomeric configuration having the phosphate group at the 1-position." [] synonym: "1-O-phosphono-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Galactose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-HPZTZWHWDG" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:6371662 "Beilstein Registry Number" xref: KEGG COMPOUND:2255-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C03384 "KEGG COMPOUND" is_a: CHEBI:20960 ! galactose phosphate relationship: has_functional_parent CHEBI:12936 ! D-galactose relationship: has_functional_parent CHEBI:17118 ! aldehydo-D-galactose [Term] id: CHEBI:37481 name: amidoalkyl phosphate synonym: "amidoalkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:37482 name: 2-hydroxyanthraquinone alt_id: CHEBI:585042 def: "A hydroxyanthraquinone that has formula C14H8O3." [] synonym: "2-hydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2-hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2-hydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "beta-hydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "C14H8O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GCDBEYOJCZLKMC-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:1877960 "Beilstein Registry Number" xref: ChemIDplus:605-32-3 "CAS Registry Number" xref: NIST Chemistry WebBook:605-32-3 "CAS Registry Number" is_a: CHEBI:37483 ! hydroxyanthraquinone [Term] id: CHEBI:37483 name: hydroxyanthraquinone synonym: "C14H8O3" RELATED FORMULA [ChEBI:] synonym: "hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37485 ! hydroxyanthraquinones [Term] id: CHEBI:37484 name: dihydroxyanthraquinone synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyanthraquinone" EXACT [ChemIDplus:] xref: ChemIDplus:1322-60-7 "CAS Registry Number" is_a: CHEBI:37485 ! hydroxyanthraquinones [Term] id: CHEBI:37485 name: hydroxyanthraquinones alt_id: CHEBI:13829 alt_id: CHEBI:24672 is_a: CHEBI:22580 ! anthraquinone [Term] id: CHEBI:37486 name: anthrapurpurin def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,2,7-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,7-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,7-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,7-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "anthrapurpurin" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=WNHUAWNEKMITEW-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:2700356 "Beilstein Registry Number" xref: ChemIDplus:602-65-3 "CAS Registry Number" is_a: CHEBI:37488 ! trihydroxyanthraquinone [Term] id: CHEBI:37487 name: quinizarin alt_id: CHEBI:119057 def: "A dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions." [] synonym: "1,4-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Chinizarin" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUEIZVNYDFNHJU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "quinizarin" EXACT [ChemIDplus:] synonym: "quinizarine" RELATED [ChemIDplus:] xref: Beilstein:1914036 "Beilstein Registry Number" xref: ChemIDplus:81-64-1 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:5759 "Gmelin Registry Number" xref: NIST Chemistry WebBook:81-64-1 "CAS Registry Number" is_a: CHEBI:37484 ! dihydroxyanthraquinone [Term] id: CHEBI:37488 name: trihydroxyanthraquinone synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37485 ! hydroxyanthraquinones [Term] id: CHEBI:37489 name: flavopurpurin def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,2,6-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,6-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,6-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "flavopurpurin" EXACT [ChemIDplus:] synonym: "InChI=1/C14H8O5/c15-6-1-2-7-9(5-6)12(17)8-3-4-10(16)14(19)11(8)13(7)18/h1-5,15-16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWPVOAUJFKGLQA-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:3364823 "Beilstein Registry Number" xref: ChemIDplus:82-29-1 "CAS Registry Number" is_a: CHEBI:37488 ! trihydroxyanthraquinone [Term] id: CHEBI:3749 name: clofazimine alt_id: CHEBI:355347 def: "3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients." [] synonym: "(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-3-isopropylimino-3,5-dihydro-phenazin-2-yl]-amine" RELATED [ChEMBL:] synonym: "3-(p-chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine" RELATED [ChemIDplus:] synonym: "3-(p-chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin" RELATED [ChemIDplus:] synonym: "C27H22Cl2N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "clofazimina" RELATED INN [ChemIDplus:] synonym: "clofazimine" RELATED INN [ChemIDplus:] synonym: "clofaziminum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WDQPAMHFFCXSNU-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine" RELATED [ChEMBL:] synonym: "N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8168151 "Beilstein Registry Number" xref: ChEMBL:17210775 "PubMed citation" xref: ChEMBL:3279207 "PubMed citation" xref: ChemIDplus:2030-63-9 "CAS Registry Number" xref: DrugBank:DB00845 "DrugBank" xref: KEGG COMPOUND:2030-63-9 "CAS Registry Number" xref: KEGG COMPOUND:C06915 "KEGG COMPOUND" xref: KEGG DRUG:D00278 "KEGG DRUG" xref: Patent:US2948726 "Patent" is_a: CHEBI:39201 ! phenazines relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35816 ! leprostatic drug relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:37490 name: 1,4,5-trihydroxyanthraquinone alt_id: CHEBI:420279 def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,4,5-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4,5-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5-trihydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRKNCOCERFKSLP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] xref: Beilstein:2220039 "Beilstein Registry Number" xref: ChemIDplus:2961-04-8 "CAS Registry Number" is_a: CHEBI:37488 ! trihydroxyanthraquinone [Term] id: CHEBI:37491 name: 1,4,6-trihydroxyanthraquinone def: "A trihydroxyanthraquinone that has formula C14H8O5." [] synonym: "1,4,6-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4,6-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,6-trihydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O5/c15-6-1-2-7-8(5-6)14(19)12-10(17)4-3-9(16)11(12)13(7)18/h1-5,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FDXKFCSGFMVEEG-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:1991075 "Beilstein Registry Number" xref: ChemIDplus:7475-11-8 "CAS Registry Number" is_a: CHEBI:37488 ! trihydroxyanthraquinone [Term] id: CHEBI:37492 name: D-xylose 5-phosphate alt_id: CHEBI:21119 alt_id: CHEBI:4266 def: "A xylose phosphate that has formula C5H11O8P." [] synonym: "5-O-phosphono-D-xylose" RELATED [IUPAC:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-xylose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylose-5-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PPQRONHOSHZGFQ-MFVPJPELDM" RELATED InChIKey [ChEBI:] xref: Beilstein:1728059 "Beilstein Registry Number" xref: KEGG COMPOUND:C06814 "KEGG COMPOUND" is_a: CHEBI:27349 ! xylose phosphate relationship: has_functional_parent CHEBI:15936 ! aldehydo-D-xylose [Term] id: CHEBI:37493 name: myo-inositol 5-phosphate alt_id: CHEBI:19199 alt_id: CHEBI:21365 alt_id: CHEBI:28019 alt_id: CHEBI:4279 alt_id: CHEBI:6333 def: "A myo-inositol monophosphate that has formula C6H13O9P." [] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-myo-Inositol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2+,3-,4-,5+,6+/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-LMKOKOBVDM" RELATED InChIKey [ChEBI:] synonym: "L-myo-Inositol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2622081 "Beilstein Registry Number" xref: KEGG COMPOUND:C06154 "KEGG COMPOUND" xref: KEGG COMPOUND:C06155 "KEGG COMPOUND" is_a: CHEBI:25446 ! myo-inositol monophosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:37494 name: alkenyl phosphate synonym: "alkenyl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:37495 name: quinalizarin alt_id: CHEBI:138082 def: "A tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions." [] synonym: "1,2,5,8-tetrahydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,5,8-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,5,8-tetrahydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,2,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5,8-tetrahydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "1,4,5,6-tetrahydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "Alizarinbordeaux" RELATED [NIST Chemistry WebBook:] synonym: "Alizarine Bordeaux B" RELATED [ChemIDplus:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VBHKTXLEJZIDJF-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "quinalizarin" EXACT [ChemIDplus:] xref: ChemIDplus:1889617 "Beilstein Registry Number" xref: ChemIDplus:81-61-8 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:47320 "Gmelin Registry Number" xref: NIST Chemistry WebBook:81-61-8 "CAS Registry Number" is_a: CHEBI:37496 ! tetrahydroxyanthraquinone [Term] id: CHEBI:37496 name: tetrahydroxyanthraquinone synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37485 ! hydroxyanthraquinones [Term] id: CHEBI:37497 name: 1,2,5,6-tetrahydroxyanthraquinone def: "A tetrahydroxyanthraquinone that has formula C14H8O6." [] synonym: "1,2,5,6-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,5,6-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5,6-tetrahydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIAOMKQPMHYQTQ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] xref: Beilstein:2148743 "Beilstein Registry Number" xref: ChemIDplus:632-77-9 "CAS Registry Number" xref: Gmelin:412173 "Gmelin Registry Number" is_a: CHEBI:37496 ! tetrahydroxyanthraquinone [Term] id: CHEBI:37498 name: 1,2,4,5,6,8-hexahydroxyanthraquinone def: "A hexahydroxyanthraquinone that has formula C14H8O8." [] synonym: "1,2,4,5,6,8-hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,4,5,6,8-hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMRNCQMFQXTUGO-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] xref: Beilstein:2174190 "Beilstein Registry Number" is_a: CHEBI:37499 ! hexahydroxyanthraquinone [Term] id: CHEBI:37499 name: hexahydroxyanthraquinone synonym: "C14H8O8" RELATED FORMULA [ChEBI:] synonym: "hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37485 ! hydroxyanthraquinones [Term] id: CHEBI:3750 name: clofibrate alt_id: CHEBI:116415 def: "A propanoate ester that has formula C12H15ClO3." [] synonym: "2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester" RELATED [ChemIDplus:] synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester" RELATED [ChemIDplus:] synonym: "alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester" RELATED [ChemIDplus:] synonym: "alpha-p-Chlorophenoxyisobutyryl ethyl ester" RELATED [ChemIDplus:] synonym: "Atromid-S" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C12H15ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "clofibrate" RELATED INN [ChemIDplus:] synonym: "Clofibrate" EXACT [KEGG COMPOUND:] synonym: "clofibrato" RELATED INN [ChemIDplus:] synonym: "clofibratum" RELATED INN [ChemIDplus:] synonym: "ELPI" RELATED BRAND_NAME [DrugBank:] synonym: "EPIB" RELATED [DrugBank:] synonym: "ethyl 2-(4-chlorophenoxy)-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl 2-(p-chlorophenoxy)isobutyrate" RELATED [ChemIDplus:] synonym: "Ethyl chlorophenoxyisobutyrate" RELATED [ChemIDplus:] synonym: "Ethyl clofibrate" RELATED [ChemIDplus:] synonym: "InChI=1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KNHUKKLJHYUCFP-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Lipofacton" RELATED BRAND_NAME [DrugBank:] synonym: "Liprin" RELATED [ChemIDplus:] xref: Beilstein:1913459 "Beilstein Registry Number" xref: ChemIDplus:637-07-0 "CAS Registry Number" xref: DrugBank:DB00636 "DrugBank" xref: KEGG COMPOUND:637-07-0 "CAS Registry Number" xref: KEGG COMPOUND:C06916 "KEGG COMPOUND" xref: KEGG DRUG:D00279 "KEGG DRUG" xref: Patent:GB860303 "Patent" xref: Patent:US3262850 "Patent" is_a: CHEBI:36243 ! propanoate ester relationship: has_functional_parent CHEBI:34648 ! clofibric acid relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:37500 name: rufigallol alt_id: CHEBI:190045 def: "A hexahydroxyanthraquinone that has formula C14H8O8." [] synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NEIMTOOWBACOHT-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "rufigallic acid" RELATED [ChEBI:] synonym: "rufigallol" EXACT [ChemIDplus:] xref: Beilstein:2672244 "Beilstein Registry Number" xref: ChemIDplus:82-12-2 "CAS Registry Number" xref: Gmelin:2056234 "Gmelin Registry Number" xref: NIST Chemistry WebBook:82-12-2 "CAS Registry Number" is_a: CHEBI:37499 ! hexahydroxyanthraquinone [Term] id: CHEBI:37501 name: anthrarufin alt_id: CHEBI:183061 def: "A tricyclic, aromatic compound derived from anthracene by the addition of hydroxyl substituents at C-1and C-5; and of oxo- substituents at C-9 and C-10." [] synonym: "1,5-dihydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,5-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,5-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,5-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "anthrarufin" EXACT [ChemIDplus:] synonym: "Az-U" RELATED [ChEBI:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPICKYUTICNNNJ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12" RELATED SMILES [ChEBI:] xref: ChemIDplus:117-12-4 "CAS Registry Number" xref: ChemIDplus:1881718 "Beilstein Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: Gmelin:144152 "Gmelin Registry Number" xref: NIST Chemistry WebBook:117-12-4 "CAS Registry Number" is_a: CHEBI:37484 ! dihydroxyanthraquinone is_a: CHEBI:46955 ! anthracenes relationship: has_parent_hydride CHEBI:35298 ! anthracene [Term] id: CHEBI:37502 name: xanthopurpurin alt_id: CHEBI:421238 def: "A dihydroxyanthraquinone that has formula C14H8O4." [] synonym: "1,3-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,3-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,3-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPWWKBNOXTZDQJ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "Purpuroxanthin" RELATED [ChEBI:] synonym: "purpuroxanthine" RELATED [ChEBI:] synonym: "xanthopurpurin" EXACT [ChemIDplus:] xref: ChemIDplus:1979394 "Beilstein Registry Number" xref: ChemIDplus:518-83-2 "CAS Registry Number" is_a: CHEBI:37484 ! dihydroxyanthraquinone [Term] id: CHEBI:37503 name: isoanthraflavin def: "A dihydroxyanthraquinone that has formula C14H8O4." [] synonym: "2,7-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2,7-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2,7-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZTIWMXQXBQJNE-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccc(O)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:2506461 "Beilstein Registry Number" xref: ChemIDplus:572-93-0 "CAS Registry Number" is_a: CHEBI:37484 ! dihydroxyanthraquinone [Term] id: CHEBI:37504 name: anthrarobin alt_id: CHEBI:339766 def: "An anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions." [] synonym: "1,2,10-anthratriol" RELATED [ChemIDplus:] synonym: "3,4,9-trihydroxyanthracene" RELATED [ChemIDplus:] synonym: "3,4-dihydroxyanthranol" RELATED [ChemIDplus:] synonym: "anthracene-1,2,10-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "anthrarobin" EXACT [ChemIDplus:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZIQWQARHPGHIG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(O)c3ccccc3cc2c1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:3531675 "Beilstein Registry Number" xref: ChemIDplus:577-33-3 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" is_a: CHEBI:37505 ! anthracenetriol [Term] id: CHEBI:37505 name: anthracenetriol synonym: "anthracenetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:37507 ! anthracenol [Term] id: CHEBI:37506 name: alkaloid phosphate synonym: "alkaloid phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate [Term] id: CHEBI:37507 name: anthracenol synonym: "anthracenols" RELATED [ChEBI:] synonym: "hydroxyanthracenes" RELATED [ChEBI:] is_a: CHEBI:33853 ! phenols is_a: CHEBI:46955 ! anthracenes [Term] id: CHEBI:37508 name: anthracenediol is_a: CHEBI:37507 ! anthracenol [Term] id: CHEBI:37509 name: organoammonium phosphate synonym: "organoammonium phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37853 ! phosphate salt is_a: CHEBI:46850 ! organoammonium salt [Term] id: CHEBI:37510 name: anthralin alt_id: CHEBI:166687 def: "A tricyclic aromatic compound derived from anthracene by the substitution of -OH groups for hydrogen at C-1 and C-8, and for an oxo group at C-9." [] synonym: "1,8-dihydroxy-9(10H)-anthracenone" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxy-9-anthrone" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxyanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-dihydroxyanthrone" RELATED [ChemIDplus:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "dithranol" RELATED [ChemIDplus:] synonym: "InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZWLKWWNNJHPT-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2Cc3cccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] xref: ChemIDplus:1143-38-0 "CAS Registry Number" xref: ChemIDplus:2054360 "Beilstein Registry Number" xref: CiteXplore:1640019 "PubMed citation" xref: NIST Chemistry WebBook:1143-38-0 "CAS Registry Number" is_a: CHEBI:46955 ! anthracenes relationship: has_functional_parent CHEBI:33835 ! anthrone relationship: is_tautomer_of CHEBI:2756 ! anthracene-1,8,9-triol [Term] id: CHEBI:37511 name: thiophosphate is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:37512 name: organic thiophosphate synonym: "organic thiophosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:25716 ! organothiophosphorus compound is_a: CHEBI:37511 ! thiophosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:37513 name: 5H-benzocycloheptene def: "A benzocycloheptene that has formula C10H11." [] synonym: "1,2-benzotropilidene" RELATED [ChEBI:] synonym: "5H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHVULKQHRQZNMW-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2038514 "Beilstein Registry Number" xref: Gmelin:28193 "Gmelin Registry Number" is_a: CHEBI:37517 ! benzocycloheptene [Term] id: CHEBI:37514 name: purine arabinonucleoside monophosphate synonym: "purine arabinonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26392 ! purine nucleoside monophosphate [Term] id: CHEBI:37515 name: D-fructofuranose 1-phosphate alt_id: CHEBI:20930 alt_id: CHEBI:5174 def: "A D-fructose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-fructofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose 1-phosphate(furanose)" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKKZBWRNHGJEZ-OKPKYMIODY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05000 "KEGG COMPOUND" is_a: CHEBI:18105 ! D-fructose 1-phosphate relationship: is_conjugate_acid_of CHEBI:58674 ! D-fructofuranose 1-phosphate(2-) [Term] id: CHEBI:37516 name: D-fructopyranose 1-phosphate alt_id: CHEBI:20931 alt_id: CHEBI:5175 def: "A D-fructose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-D-fructopyranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose 1-phosphate(pyranose)" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXRNACQBNUPKDX-OKPKYMIODO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8216907 "Beilstein Registry Number" xref: KEGG COMPOUND:C05001 "KEGG COMPOUND" is_a: CHEBI:18105 ! D-fructose 1-phosphate relationship: has_functional_parent CHEBI:37714 ! D-fructopyranose [Term] id: CHEBI:37517 name: benzocycloheptene synonym: "benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon [Term] id: CHEBI:37518 name: 7H-benzocycloheptene def: "A benzocycloheptene that has formula C10H11." [] synonym: "3,4-benzotropilidene" RELATED [NIST Chemistry WebBook:] synonym: "7H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AATMCCVYMZDTCD-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:2038211 "Beilstein Registry Number" xref: NIST Chemistry WebBook:264-09-5 "CAS Registry Number" is_a: CHEBI:37517 ! benzocycloheptene [Term] id: CHEBI:37519 name: cyclohepta-1,3,5-triene def: "A cycloheptatriene that has formula C7H8." [] synonym: "1,3,5-cycloheptatriene" RELATED [NIST Chemistry WebBook:] synonym: "1H-[7]annulene" RELATED [IUPAC:] synonym: "C1C=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C7H8" RELATED FORMULA [ChEBI:] synonym: "cyclohepta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "Cycloheptatrien" RELATED [ChEBI:] synonym: "cycloheptatriene" RELATED [ChemIDplus:] synonym: "InChI=1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHVJITGCYZJHLR-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "tropilidene" RELATED [ChemIDplus:] synonym: "tropilidine" RELATED [ChemIDplus:] synonym: "Tropyliden" RELATED [ChEBI:] synonym: "Zykloheptatrien" RELATED [ChEBI:] xref: Beilstein:506066 "Beilstein Registry Number" xref: ChemIDplus:544-25-2 "CAS Registry Number" xref: Gmelin:1943 "Gmelin Registry Number" xref: NIST Chemistry WebBook:544-25-2 "CAS Registry Number" is_a: CHEBI:33662 ! annulene is_a: CHEBI:51732 ! cycloheptatriene [Term] id: CHEBI:3752 name: clomiphene def: "A tertiary amine that has formula C26H28ClNO." [] synonym: "2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine" RELATED [ChemIDplus:] synonym: "2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)triethylamine" RELATED [ChemIDplus:] synonym: "2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine" RELATED [NIST Chemistry WebBook:] synonym: "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "clomifene" RELATED INN [DrugBank:] synonym: "Clomifene" RELATED [ChemIDplus:] synonym: "clomifeno" RELATED INN [ChemIDplus:] synonym: "clomifenum" RELATED INN [ChemIDplus:] synonym: "Clomiphene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GKIRPKYJQBWNGO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2302126 "Beilstein Registry Number" xref: ChemIDplus:911-45-5 "CAS Registry Number" xref: DrugBank:DB00882 "DrugBank" xref: KEGG COMPOUND:911-45-5 "CAS Registry Number" xref: KEGG COMPOUND:C06917 "KEGG COMPOUND" xref: KEGG DRUG:D07726 "KEGG DRUG" xref: NIST Chemistry WebBook:911-45-5 "CAS Registry Number" xref: Patent:US2914563 "Patent" is_a: CHEBI:32876 ! tertiary amine relationship: has_parent_hydride CHEBI:26775 ! stilbene relationship: has_role CHEBI:50837 ! estrogen antagonist [Term] id: CHEBI:37520 name: (1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene def: "A [18]annulene that has formula C18H18." [] synonym: "(1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]c1c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c1[H]" RELATED SMILES [ChEBI:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,15-13+,16-14+,17-15+,18-16+,18-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=STQWAGYDANTDNA-DWSNDWDZBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2041076 "Beilstein Registry Number" is_a: CHEBI:33852 ! [18]annulene [Term] id: CHEBI:37521 name: (1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene def: "A [18]annulene that has formula C18H18." [] synonym: "(1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]c1cc([H])cc([H])c([H])c([H])c([H])cc([H])cc([H])cc([H])c([H])c([H])c([H])c1" RELATED SMILES [ChEBI:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11+,14-12+,15-13+,16-14+,17-15-,18-16-,18-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=STQWAGYDANTDNA-IYKOGQIXBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2041075 "Beilstein Registry Number" is_a: CHEBI:33852 ! [18]annulene [Term] id: CHEBI:37523 name: (1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene def: "A [14]annulene that has formula C14H14." [] synonym: "(1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6-,9-7-,10-8+,11-9+,12-10+,13-11+,14-12-,14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=RYQWRHUSMUEYST-ILUIUFOYBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1852856 "Beilstein Registry Number" xref: Beilstein:2498287 "Beilstein Registry Number" is_a: CHEBI:33849 ! [14]annulene [Term] id: CHEBI:37524 name: (1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene def: "A [14]annulene that has formula C14H14." [] synonym: "(1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]c1cc([H])c([H])c([H])c([H])cc([H])cc([H])c([H])c([H])c([H])c1" RELATED SMILES [ChEBI:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=RYQWRHUSMUEYST-VXFXUNMDBI" RELATED InChIKey [ChEBI:] is_a: CHEBI:33849 ! [14]annulene [Term] id: CHEBI:37525 name: O-phospho-L-threonine alt_id: CHEBI:21967 alt_id: CHEBI:31757 def: "A threonine derivative phosphorylated at the side-chain hydroxy function." [] synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid 3-phosphate" RELATED [ChEBI:] synonym: "C4H10NO6P" RELATED FORMULA [ChEBI:] synonym: "C4H10NO6P" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=USRGIUJOYOXOQJ-RUFMBQDXDB" RELATED InChIKey [ChEBI:] synonym: "L-Threonine O-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Threonine phosphate" RELATED [KEGG COMPOUND:] synonym: "O-phospho-L-threonine" EXACT [ChEBI:] synonym: "O-phosphono-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "O3-phosphothreonine" RELATED [ChEBI:] synonym: "Phosphothreonine" RELATED [ChemIDplus:] synonym: "threonine phosphate ester" RELATED [ChEBI:] synonym: "Threoninium dihydrogen phosphate" RELATED [ChemIDplus:] xref: Beilstein:1727078 "Beilstein Registry Number" xref: ChemIDplus:1114-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C12147 "KEGG COMPOUND" is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:26987 ! threonine derivative relationship: is_conjugate_acid_of CHEBI:58675 ! O-phosphonato-L-threonine(2-) [Term] id: CHEBI:37526 name: tigliane def: "A diterpene that has formula C20H34." [] synonym: "(1aS,1bR,3S,4aS,6R,7aR,7bR,8R,9aR)-1,1,3,6,8-pentamethyltetradecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](C)C[C@@]1([H])[C@@]1([H])[C@H](C)C[C@]3([H])[C@]([H])([C@]1([H])C[C@@H](C)C2)C3(C)C" RELATED SMILES [ChEBI:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGVXVPQJMYMMIH-HKDZDBKOBF" RELATED InChIKey [ChEBI:] synonym: "Tiglian" RELATED [ChEBI:] synonym: "tigliane" EXACT [ChEBI:] xref: ChemIDplus:67707-87-3 "CAS Registry Number" is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:37527 name: acid alt_id: CHEBI:13800 alt_id: CHEBI:13801 alt_id: CHEBI:22209 alt_id: CHEBI:2426 def: "An acid is a molecular entity capable of donating a hydron (Bronsted acid) or capable of forming a covalent bond with an electron pair (Lewis acid)." [] synonym: "acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acid" EXACT [KEGG COMPOUND:] synonym: "acide" RELATED [IUPAC:] synonym: "acido" RELATED [ChEBI:] synonym: "acids" RELATED [ChEBI:] synonym: "an acid" RELATED [UniProt:] synonym: "Saeure" RELATED [ChEBI:] synonym: "Saeuren" RELATED [ChEBI:] xref: KEGG COMPOUND:C00174 "KEGG COMPOUND" is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:37528 name: sn-glycerol 1-phosphates is_a: CHEBI:26707 ! glycerol phosphate [Term] id: CHEBI:37529 name: cyclohexenecarboxylate ester synonym: "cyclohexenecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:23483 ! cyclohexenecarboxylic acid [Term] id: CHEBI:3753 name: clomiphene citrate def: "A citrate salt that has formula C26H28ClNO.C6H8O7." [] synonym: "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "C26H28ClNO.C6H8O7" RELATED FORMULA [KEGG DRUG:] synonym: "C32H36ClNO8" RELATED FORMULA [ChEBI:] synonym: "Clomifene citrate" RELATED [KEGG DRUG:] synonym: "Clomiphene dihydrogen citrate" RELATED [ChemIDplus:] synonym: "InChI=1/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/fC26H28ClNO.C6H5O7.3H/q;-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYTMYKVIJXPNBD-WTAYCMOXCA" RELATED InChIKey [ChEBI:] xref: Beilstein:5223439 "Beilstein Registry Number" xref: ChemIDplus:50-41-9 "CAS Registry Number" xref: DrugBank:DB00882 "DrugBank" xref: KEGG DRUG:50-41-9 "CAS Registry Number" xref: KEGG DRUG:D00962 "KEGG DRUG" is_a: CHEBI:50744 ! citrate salt relationship: has_part CHEBI:3752 ! clomiphene relationship: has_role CHEBI:50751 ! anti-estrogen [Term] id: CHEBI:37530 name: phosphatidylinositol 4-phosphate alt_id: CHEBI:26035 alt_id: CHEBI:8134 is_a: CHEBI:26036 ! phosphatidylinositol monophosphate [Term] id: CHEBI:37531 name: polyprenol diphosphate alt_id: CHEBI:26200 alt_id: CHEBI:8307 alt_id: CHEBI:8318 synonym: "C5H12O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "polyprenol diphosphates" RELATED [ChEBI:] xref: ChEBI:LMPR0102010001 "LIPID MAPS instance" is_a: CHEBI:16460 ! polyprenol phosphate [Term] id: CHEBI:37532 name: phorbol esters def: "Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C." [] synonym: "phorbol ester" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:8116 ! phorbol [Term] id: CHEBI:37533 name: azo compound def: "Derivatives of diazene with the general structure R-N=N-R'." [] synonym: "azo compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "azo compounds" RELATED [ChEBI:] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_parent_hydride CHEBI:30096 ! diazene relationship: has_part CHEBI:30106 ! azo group [Term] id: CHEBI:37534 name: ribitol 5-phosphate alt_id: CHEBI:26553 alt_id: CHEBI:8842 is_a: CHEBI:22295 ! alditol 5-phosphate is_a: CHEBI:26554 ! ribitol phosphate [Term] id: CHEBI:37535 name: D-mannarate(2-) def: "A mannarate(2-) that has formula C6H8O8." [] synonym: "[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "D-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m0/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-MMMXMNFRDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:37539 ! mannarate(2-) relationship: is_conjugate_base_of CHEBI:21048 ! D-mannarate(1-) relationship: is_enantiomer_of CHEBI:37536 ! L-mannarate(2-) [Term] id: CHEBI:37536 name: L-mannarate(2-) def: "A mannarate(2-) that has formula C6H8O8." [] synonym: "[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m1/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-ZAOXFRNBDB" RELATED InChIKey [ChEBI:] synonym: "L-mannarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37539 ! mannarate(2-) relationship: is_conjugate_base_of CHEBI:21358 ! L-mannarate(1-) relationship: is_enantiomer_of CHEBI:37535 ! D-mannarate(2-) [Term] id: CHEBI:37537 name: phorbol 13-acetate 12-myristate alt_id: CHEBI:228763 alt_id: CHEBI:526000 alt_id: CHEBI:745 alt_id: CHEBI:746 def: "A phorbol ester that has formula C36H56O8." [] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-O-Tetradecanoylphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "12-Tetradecanoylphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "C36H56O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHEDXBVPIONUQT-RGYGYFBIBK" RELATED InChIKey [ChEBI:] synonym: "Phorbol 12-myristate 13-acetate" RELATED [KEGG COMPOUND:] synonym: "phorbol 12-tetradecanoate 13-acetate" RELATED [ChemIDplus:] synonym: "phorbol-12-myristate-13-acetate" RELATED [ChEBI:] synonym: "PMA" RELATED [ChemIDplus:] synonym: "tetradecanoylphorbol acetate" RELATED [ChemIDplus:] xref: ChemIDplus:16561-29-8 "CAS Registry Number" xref: ChemIDplus:2407201 "Beilstein Registry Number" xref: KEGG COMPOUND:16561-29-8 "CAS Registry Number" xref: KEGG COMPOUND:C05151 "KEGG COMPOUND" is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:37539 name: mannarate(2-) synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "mannarate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48917 ! mannaric acid anion relationship: is_conjugate_base_of CHEBI:35388 ! mannarate(1-) [Term] id: CHEBI:37540 name: arabinarate(2-) synonym: "arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:48918 ! arabinaric acid anion relationship: is_conjugate_base_of CHEBI:35393 ! arabinarate(1-) [Term] id: CHEBI:37543 name: D-arabinarate(2-) def: "An arabinarate(2-) that has formula C5H6O7." [] synonym: "[H][C@@](O)(C([O-])=O)C([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H6O7" RELATED FORMULA [ChEBI:] synonym: "D-arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m0/s1/fC5H6O7/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-LWZXQJLVDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:37540 ! arabinarate(2-) relationship: is_conjugate_base_of CHEBI:20909 ! D-arabinarate(1-) relationship: is_enantiomer_of CHEBI:37544 ! L-arabinarate(2-) [Term] id: CHEBI:37544 name: L-arabinarate(2-) def: "An arabinarate(2-) that has formula C5H6O7." [] synonym: "[H][C@](O)(C([O-])=O)C([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H6O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m1/s1/fC5H6O7/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTTZSYLTYJCPR-NMTOGMEBDL" RELATED InChIKey [ChEBI:] synonym: "L-arabinarate" RELATED [ChEBI:] is_a: CHEBI:37540 ! arabinarate(2-) relationship: is_conjugate_base_of CHEBI:21225 ! L-arabinarate(1-) relationship: is_enantiomer_of CHEBI:37543 ! D-arabinarate(2-) [Term] id: CHEBI:37545 name: altrarate(2-) synonym: "altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:] is_a: CHEBI:48916 ! altraric acid anion relationship: is_conjugate_base_of CHEBI:35389 ! altrarate(1-) [Term] id: CHEBI:37546 name: D-altrarate(2-) def: "An altrarate(2-) that has formula C6H8O8." [] synonym: "(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "D-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m0/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-CYSKWZSDDH" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6571108 "Beilstein Registry Number" is_a: CHEBI:37545 ! altrarate(2-) relationship: is_conjugate_base_of CHEBI:21100 ! D-altrarate(1-) relationship: is_enantiomer_of CHEBI:37547 ! L-altrarate(2-) [Term] id: CHEBI:37547 name: L-altrarate(2-) def: "An altrarate(2-) that has formula C6H8O8." [] synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [IUPAC:] synonym: "(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate" RELATED [ChEBI:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m1/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-WCOOHBHJDZ" RELATED InChIKey [ChEBI:] synonym: "L-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:37545 ! altrarate(2-) relationship: is_conjugate_base_of CHEBI:21397 ! L-altrarate(1-) relationship: is_enantiomer_of CHEBI:37546 ! D-altrarate(2-) [Term] id: CHEBI:37548 name: phenyl phosphate alt_id: CHEBI:131958 alt_id: CHEBI:26001 alt_id: CHEBI:8073 def: "An aryl phosphate that has formula C6H7O4P." [] synonym: "C6H7O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMPQUABWPXYYSH-ZKXRSSAFCA" RELATED InChIKey [ChEBI:] synonym: "monophenylphosphate" RELATED [UM-BBD:] synonym: "OP(O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenolic phosphate" RELATED [KEGG COMPOUND:] synonym: "phenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylphosphate" RELATED [KEGG COMPOUND:] synonym: "Phenylphosphoric Acid" RELATED [UM-BBD:] synonym: "Phosphoric acid, monophenyl ester" RELATED [UM-BBD:] xref: Beilstein:1910238 "Beilstein Registry Number" xref: ChEBI:c0130 "UM-BBD compID" xref: ChemIDplus:701-64-4 "CAS Registry Number" xref: Gmelin:185188 "Gmelin Registry Number" xref: KEGG COMPOUND:701-64-4 "CAS Registry Number" xref: KEGG COMPOUND:C02734 "KEGG COMPOUND" is_a: CHEBI:36943 ! aryl phosphate [Term] id: CHEBI:37549 name: glycoside phosphate synonym: "glycoside phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:37550 name: sphingosine 1-phosphate alt_id: CHEBI:26742 alt_id: CHEBI:474212 alt_id: CHEBI:9225 def: "A phosphosphingolipid that has formula C18H38NO5P." [] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "C18H38NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1/f/h21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYSYHSSBDVJSM-YIUDMRTDDG" RELATED InChIKey [ChEBI:] synonym: "Sphing-4-enine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sphingosine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "sphingosine-1-phosphate" RELATED [ChemIDplus:] xref: Beilstein:5877213 "Beilstein Registry Number" xref: ChemIDplus:26993-30-6 "CAS Registry Number" xref: KEGG COMPOUND:C06124 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01050001 "LIPID MAPS instance" is_a: CHEBI:35786 ! phosphosphingolipid relationship: has_functional_parent CHEBI:16393 ! sphingosine [Term] id: CHEBI:37551 name: 1-hydroxy-3-methoxyacetone synonym: "COCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IHYXTIZGRRSCNF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:17567 ! O-alkylglycerone [Term] id: CHEBI:37552 name: 1-ethoxy-3-hydroxyacetone def: "A O-alkylglycerone that has formula C5H10O3." [] synonym: "1-ethoxy-3-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CCOCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WATMHGCATZZWKG-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1744831 "Beilstein Registry Number" is_a: CHEBI:17567 ! O-alkylglycerone [Term] id: CHEBI:37553 name: 1-hydroxy-3-propoxyacetone def: "A O-alkylglycerone that has formula C6H12O3." [] synonym: "1-hydroxy-3-propoxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CCCOCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVDLKZXCNWAIDX-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:6591358 "Beilstein Registry Number" is_a: CHEBI:17567 ! O-alkylglycerone [Term] id: CHEBI:37554 name: fatty-acyl-CoA alt_id: CHEBI:24025 alt_id: CHEBI:4987 def: "An acyl-CoA thioester compound where RCO represents a fatty-acyl group attached to the sulfur atom." [] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] synonym: "Fatty acyl CoA" RELATED [KEGG COMPOUND:] xref: CiteXplore:20442897 "PubMed citation" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:35366 ! fatty acid [Term] id: CHEBI:37555 name: omega-carboxyacyl-CoA alt_id: CHEBI:10614 alt_id: CHEBI:13782 alt_id: CHEBI:25688 is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:28383 ! alpha,omega-dicarboxylic acid [Term] id: CHEBI:37556 name: O-(alpha-D-mannosyl)-L-serine def: "A O-glycosyl-L-serine that has formula C9H17NO8." [] synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)propanoic acid" RELATED [IUPAC:] synonym: "3-O-(alpha-D-mannopyranosyl)-L-serine" RELATED [ChEBI:] synonym: "C9H17NO8" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H17NO8/c10-3(8(15)16)2-17-9-7(14)6(13)5(12)4(1-11)18-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7-,9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGTOXWOVJAONKK-GQCIZZNHDC" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-(alpha-D-mannopyranosyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Man-ser" RELATED [ChEBI:] synonym: "O-Mannopyranosyl-L-serine" RELATED [ChemIDplus:] synonym: "O-Mannopyranosylserine" RELATED [ChemIDplus:] xref: Beilstein:5439876 "Beilstein Registry Number" xref: ChemIDplus:78609-14-0 "CAS Registry Number" is_a: CHEBI:21957 ! O-glycosyl-L-serine [Term] id: CHEBI:37557 name: O-(alpha-D-mannosyl)-L-threonine def: "A O-glycosyl-L-threonine that has formula C10H19NO8." [] synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)butanoic acid" RELATED [IUPAC:] synonym: "C10H19NO8" RELATED FORMULA [ChemIDplus:] synonym: "CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3?,4-,5+,6-,7+,8+,10+/m1/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHIKRLNYEAMDOC-WOOIUXFSDG" RELATED InChIKey [ChEBI:] synonym: "O-(alpha-D-mannopyranosyl)-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-alpha-D-mannopyranosyl-L-threonine" RELATED [ChemIDplus:] synonym: "O-Man-thr" RELATED [ChemIDplus:] synonym: "O-Mannopyranosyl-L-threonine" RELATED [ChemIDplus:] synonym: "O-Mannopyranosylthreonine" RELATED [ChemIDplus:] xref: Beilstein:5442330 "Beilstein Registry Number" xref: ChemIDplus:78609-12-8 "CAS Registry Number" is_a: CHEBI:21958 ! O-glycosyl-L-threonine [Term] id: CHEBI:37558 name: aryl dialkyl phosphate alt_id: CHEBI:13249 alt_id: CHEBI:22642 alt_id: CHEBI:2859 synonym: "aryl dialkyl phosphate" EXACT [UniProt:] synonym: "aryl dialkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:36943 ! aryl phosphate [Term] id: CHEBI:3756 name: clonazepam alt_id: CHEBI:102465 def: "1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation." [] synonym: "1,3-dihydro-7-nitro-5-(2-chlorophenyl)-2H-1,4.benzodiazepin-2-one" RELATED [ChemIDplus:] synonym: "5-(2-Chloro-phenyl)-7-nitro-1,3-dihydro-benzo[e][1,4]diazepin-2-one" RELATED [ChEMBL:] synonym: "5-(2-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(2-chlorophenyl)-7-nitro-1H-benzo[e][1,4]diazepin-2(3H)-one" RELATED [ChEMBL:] synonym: "5-(o-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one" RELATED [ChemIDplus:] synonym: "[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1" RELATED SMILES [ChEBI:] synonym: "C15H10ClN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "clonazepam" RELATED INN [ChemIDplus:] synonym: "CLONAZEPAM" EXACT [ChEMBL:] synonym: "clonazepamum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGBIGWXXNGSACT-GPQMBLKYCY" RELATED InChIKey [ChEBI:] xref: Beilstein:759557 "Beilstein Registry Number" xref: ChEMBL:10633040 "PubMed citation" xref: ChEMBL:12213069 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" xref: ChemIDplus:1622-61-3 "CAS Registry Number" xref: DrugBank:DB01068 "DrugBank" xref: KEGG DRUG:1622-61-3 "CAS Registry Number" xref: KEGG DRUG:D00280 "KEGG DRUG" xref: Patent:US3116203 "Patent" xref: Patent:US3121076 "Patent" xref: Patent:US3335181 "Patent" is_a: CHEBI:35500 ! 1,4-benzodiazepinone relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:50268 ! GABA modulator [Term] id: CHEBI:37560 name: benproperine is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:37562 name: trialkyl phosphate synonym: "trialkyl phosphates" RELATED [ChEBI:] is_a: CHEBI:22324 ! alkyl phosphate [Term] id: CHEBI:37563 name: CTP(4-) def: "A cytidine 5'-phosphate that has formula C9H12N3O14P3." [] synonym: "C9H12N3O14P3" RELATED FORMULA [ChEBI:] synonym: "ctp" RELATED [ChEBI:] synonym: "cytidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H12N3O14P3/h10H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PCDQPRRSZKQHHS-LLAAFXCCDM" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:4732530 "Beilstein Registry Number" xref: Gmelin:1265115 "Gmelin Registry Number" is_a: CHEBI:23521 ! cytidine 5'-phosphate relationship: is_conjugate_base_of CHEBI:17677 ! CTP [Term] id: CHEBI:37564 name: 5-(beta-D-galactosyloxy)-L-lysine alt_id: CHEBI:20531 alt_id: CHEBI:37561 synonym: "C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC(CN)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H26N2O7/c1-6-10(17)11(18)9(5-16)22-13(6)21-7(4-14)2-3-8(15)12(19)20/h6-11,13,16-18H,2-5,14-15H2,1H3,(H,19,20)/t6-,7?,8+,9-,10-,11+,13+/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJQSMIOYQFKYHY-CBYHMZHIDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:21994 ! 5-glycosyloxy-L-lysine [Term] id: CHEBI:37565 name: GTP(4-) def: "The tetra-anion resulting from the removal of all four protons from the triphosphate group of guanosine 5'-triphosphate." [] synonym: "C10H12N5O14P3" RELATED FORMULA [ChEBI:] synonym: "gtp" RELATED [ChEBI:] synonym: "guanosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1/fC10H12N5O14P3/h14H,11H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XKMLYUALXHKNFT-QOTKQWRKDK" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5211792 "Beilstein Registry Number" xref: Gmelin:1264613 "Gmelin Registry Number" is_a: CHEBI:37121 ! guanosine 5'-phosphate is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15996 ! GTP [Term] id: CHEBI:37566 name: S-beta-D-glucosyl-L-cysteine def: "A S-glycosyl-L-cysteine that has formula C9H17NO7S." [] synonym: "C9H17NO7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUVPKJYNTWYIZ-KUNVJUTLDR" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-beta-D-glucopyranosyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8712840 "Beilstein Registry Number" is_a: CHEBI:22049 ! S-glycosyl-L-cysteine [Term] id: CHEBI:37568 name: dTTP(4-) def: "A thymidine phosphate that has formula C10H13N2O14P3." [] synonym: "C10H13N2O14P3" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1/fC10H13N2O14P3/h11H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NHVNXKFIZYSCEB-XNLXSWKBDL" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4628471 "Beilstein Registry Number" is_a: CHEBI:27001 ! thymidine phosphate relationship: is_conjugate_base_of CHEBI:18077 ! dTTP [Term] id: CHEBI:37569 name: (+)-abscisate def: "An abscisate that has formula C15H19O4." [] synonym: "(+)-Abscisate" EXACT [KEGG COMPOUND:] synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate" RELATED [JCBN:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1/fC15H19O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-VGGRKWGBDW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06082 "KEGG COMPOUND" is_a: CHEBI:49196 ! abscisate relationship: is_conjugate_base_of CHEBI:2365 ! (+)-abscisic acid [Term] id: CHEBI:3757 name: clonidine (imino form) def: "A clonidine that has formula C9H9Cl2N3." [] synonym: "2,6-dichloro-N-2-imidazolidinylidenebenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dichloro-N-imidazolidin-2-ylideneaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2,6-dichlorophenyl)imino]imidazoline" RELATED [NIST Chemistry WebBook:] synonym: "C9H9Cl2N3" RELATED FORMULA [KEGG DRUG:] synonym: "Clc1cccc(Cl)c1N=C1NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSURZIOUXUGAL-BAINRFMOCE" RELATED InChIKey [ChEBI:] xref: Beilstein:746076 "Beilstein Registry Number" xref: Beilstein:746077 "Beilstein Registry Number" xref: KEGG DRUG:D00281 "KEGG DRUG" xref: NIST Chemistry WebBook:4205-90-7 "CAS Registry Number" is_a: CHEBI:46631 ! clonidine relationship: is_tautomer_of CHEBI:46632 ! clonidine (amino form) [Term] id: CHEBI:37570 name: pentadienoate synonym: "pentadienoates" RELATED [ChEBI:] is_a: CHEBI:2580 ! unsaturated fatty acid anion is_a: CHEBI:58951 ! short-chain fatty acid anion [Term] id: CHEBI:37571 name: allarate(2-) def: "An allaric acid anion that has formula C6H8O8." [] synonym: "[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "allarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4+/fC6H8O8/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-YUSMVRCEDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:48915 ! allaric acid anion relationship: is_conjugate_base_of CHEBI:35383 ! allarate(1-) [Term] id: CHEBI:37572 name: alpha-L-arabinofuranoside alt_id: CHEBI:10287 alt_id: CHEBI:22418 synonym: "alpha-L-Arabinofuranoside" EXACT [KEGG COMPOUND:] synonym: "alpha-L-arabinofuranosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C03645 "KEGG COMPOUND" is_a: CHEBI:35376 ! alpha-L-arabinoside [Term] id: CHEBI:37573 name: (2R)-DIMBOA glucoside alt_id: CHEBI:545815 def: "A DIMBOA glucoside that has formula C15H19NO10." [] synonym: "(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:] synonym: "(2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19NO10" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "DIMBOA glucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTGXAWKVZMQEDA-XFWGRBSCBV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15768 "KEGG COMPOUND" is_a: CHEBI:16603 ! DIMBOA glucoside [Term] id: CHEBI:37574 name: thiamine(1+) monophosphate(1-) alt_id: CHEBI:15230 alt_id: CHEBI:15231 alt_id: CHEBI:46189 def: "A thiamine phosphate that has formula C12H17N4O4PS." [] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17N4O4PS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/f/h17H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZSAJDVWZRBGIF-IHUULYKJCT" RELATED InChIKey [ChEBI:] synonym: "THIAMIN PHOSPHATE" RELATED [PDBeChem:] xref: Beilstein:3917125 "Beilstein Registry Number" xref: Gmelin:1056035 "Gmelin Registry Number" xref: PDBeChem:TPS "PDBeChem" is_a: CHEBI:26945 ! thiamine phosphate relationship: is_conjugate_acid_of CHEBI:37575 ! thiamine(1+) monophosphate(2-) relationship: is_conjugate_base_of CHEBI:9533 ! thiamine(1+) monophosphate [Term] id: CHEBI:37575 name: thiamine(1+) monophosphate(2-) def: "A thiamine phosphate that has formula C12H16N4O4PS." [] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N4O4PS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1/fC12H16N4O4PS/h13H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZSAJDVWZRBGIF-KZNXJELMCT" RELATED InChIKey [ChEBI:] xref: Beilstein:7232643 "Beilstein Registry Number" is_a: CHEBI:26945 ! thiamine phosphate relationship: is_conjugate_base_of CHEBI:37574 ! thiamine(1+) monophosphate(1-) [Term] id: CHEBI:37576 name: gallate ester synonym: "gallate ester" EXACT [ChEBI:] synonym: "gallate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30778 ! gallic acid [Term] id: CHEBI:37577 name: heteroatomic molecular entity def: "A molecular entity consisting of two or more chemical elements." [] synonym: "chemical compound" RELATED [ChEBI:] synonym: "heteroatomic molecular entities" RELATED [ChEBI:] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:37578 name: halide is_a: CHEBI:24471 ! halogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:37579 name: acyl halide def: "A compound consisting of an acyl group bonded to halogen." [] synonym: "acid halide" RELATED [ChEBI:] synonym: "acyl halide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37578 ! halide [Term] id: CHEBI:37580 name: acetyl chloride def: "An acyl chloride that has formula C2H3ClO." [] synonym: "acetic acid chloride" RELATED [NIST Chemistry WebBook:] synonym: "acetic chloride" RELATED [ChemIDplus:] synonym: "acetyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3ClO" RELATED FORMULA [ChEBI:] synonym: "CC(Cl)=O" RELATED SMILES [ChEBI:] synonym: "CH3-CO-Cl" RELATED [IUPAC:] synonym: "CH3COCl" RELATED [IUPAC:] synonym: "ethanoyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H3ClO/c1-2(3)4/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WETWJCDKMRHUPV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:605303 "Beilstein Registry Number" xref: ChemIDplus:75-36-5 "CAS Registry Number" xref: Gmelin:1611 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-36-5 "CAS Registry Number" is_a: CHEBI:36687 ! acyl chloride relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:37581 name: gamma-lactone alt_id: CHEBI:13194 alt_id: CHEBI:18937 alt_id: CHEBI:22971 alt_id: CHEBI:541 synonym: "1,4-Lactone" RELATED [KEGG COMPOUND:] synonym: "1,4-lactones" RELATED [ChEBI:] synonym: "a 1,4-lactone" RELATED [UniProt:] synonym: "butyrolactones" RELATED [ChEBI:] synonym: "gamma-lactona" RELATED [ChEBI:] synonym: "gamma-lactonas" RELATED [ChEBI:] synonym: "gamma-lactones" RELATED [ChEBI:] synonym: "gamma-Laktone" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:37583 name: trisodium phosphate alt_id: CHEBI:411291 def: "A sodium phosphate that has formula Na3O4P." [] synonym: "[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3/f3Na.O4P/q3m;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYFMWSXOAZQYPI-LOSJUTGGCP" RELATED InChIKey [ChEBI:] synonym: "Na3O4P" RELATED FORMULA [ChEBI:] synonym: "Na3PO4" RELATED [IUPAC:] synonym: "phosphoric acid trisodium salt" RELATED [ChemIDplus:] synonym: "sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphate" RELATED [NIST Chemistry WebBook:] synonym: "sodium phosphate, tribasic" RELATED [ChemIDplus:] synonym: "tertiaeres Natriumphosphat(V)" RELATED [ChEBI:] synonym: "tertiary sodium phosphate" RELATED [ChemIDplus:] synonym: "tribasic sodium orthophosphate" RELATED [ChemIDplus:] synonym: "tribasic sodium phosphate" RELATED [ChemIDplus:] synonym: "Trinatriumphosphat" RELATED [ChemIDplus:] synonym: "trisodium phosphate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7601-54-9 "CAS Registry Number" xref: Gmelin:13228 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7601-54-9 "CAS Registry Number" is_a: CHEBI:37586 ! sodium phosphate [Term] id: CHEBI:37584 name: nicotinic acid dinucleotide synonym: "nicotinic acid dinucleotides" RELATED [ChEBI:] is_a: CHEBI:25534 ! nicotinic acid nucleotide is_a: CHEBI:47885 ! dinucleotide [Term] id: CHEBI:37585 name: sodium dihydrogenphosphate alt_id: CHEBI:411242 def: "A sodium phosphate that has formula H2NaO4P." [] synonym: "[Na+].OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "H2NaO4P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1/fNa.H2O4P/h;1-2H/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPJDKMHJJGVTQ-SACGRWMQCX" RELATED InChIKey [ChEBI:] synonym: "monosodium phosphate" RELATED [ChemIDplus:] synonym: "NaH2PO4" RELATED [IUPAC:] synonym: "phosphoric acid, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium dihydrogen phosphate" RELATED [NIST Chemistry WebBook:] synonym: "sodium dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium phosphate monobasic anhydrous" RELATED [ChemIDplus:] synonym: "sodium phosphate, monobasic" RELATED [ChemIDplus:] xref: ChemIDplus:7558-80-7 "CAS Registry Number" xref: Gmelin:12533 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7558-80-7 "CAS Registry Number" is_a: CHEBI:37586 ! sodium phosphate [Term] id: CHEBI:37586 name: sodium phosphate synonym: "phosphoric acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphate" EXACT [ChemIDplus:] synonym: "sodium phosphates" RELATED [ChEBI:] synonym: "sodium salt of phosphoric acid" RELATED [ChemIDplus:] xref: ChemIDplus:7632-05-5 "CAS Registry Number" is_a: CHEBI:24838 ! inorganic phosphate is_a: CHEBI:26714 ! sodium salt [Term] id: CHEBI:37587 name: uranium coordination entity synonym: "uranium coordination compounds" RELATED [ChEBI:] synonym: "uranium coordination entities" RELATED [ChEBI:] is_a: CHEBI:33499 ! uranium molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:37588 name: phosphonic acid derivative synonym: "phosphonic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:36359 ! phosphorus oxoacid derivative relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:3759 name: clopidogrel sulfate def: "An organoammonium sulfate salt that has formula C16H16ClNO2S.H2SO4." [] synonym: "5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "C16H16ClNO2S.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "C16H18ClNO6S2" RELATED FORMULA [ChEBI:] synonym: "Clopidogrel bisulfate" RELATED [ChemIDplus:] synonym: "Clopidogrel hemisulfate" RELATED [ChemIDplus:] synonym: "Clopidogrel hydrogen sulfate" RELATED [ChemIDplus:] synonym: "InChI=1/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1/fC16H16ClNO2S.HO4S.H/h;1H;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDEODCTUSIWGLK-VXJSZPHYDH" RELATED InChIKey [ChEBI:] synonym: "Plavix" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:9967887 "Beilstein Registry Number" xref: ChemIDplus:120202-66-6 "CAS Registry Number" xref: DrugBank:DB00758 "DrugBank" xref: KEGG DRUG:D00769 "KEGG DRUG" is_a: CHEBI:37852 ! organoammonium sulfate salt is_a: CHEBI:38017 ! azaheterocycle sulfate salt relationship: has_part CHEBI:37941 ! clopidogrel [Term] id: CHEBI:37592 name: organic phosphonate alt_id: CHEBI:25709 alt_id: CHEBI:37591 synonym: "organic phosphonates" RELATED [ChEBI:] is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26066 ! phosphonate [Term] id: CHEBI:37593 name: ep-atta(4-) def: "A tetracarboxylic acid anion that has formula C39H29N5O10." [] synonym: "2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "C39H29N5O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4/fC39H29N5O10/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YSUMREQLPRTMLX-SDAXDFAECS" RELATED InChIKey [ChEBI:] xref: Gmelin:2398379 "Gmelin Registry Number" is_a: CHEBI:35754 ! tetracarboxylic acid anion relationship: has_functional_parent CHEBI:33027 ! atta(4-) [Term] id: CHEBI:37594 name: N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine def: "An acridine that has formula C21H25Cl2N3O." [] synonym: "C21H25Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIFINQAUHKZSBV-LQFNOIFHCO" RELATED InChIKey [ChEBI:] synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:498343 "Beilstein Registry Number" is_a: CHEBI:22213 ! acridines [Term] id: CHEBI:37595 name: quinacrine mustard def: "An aminoacridine that has formula C23H28Cl3N3O." [] synonym: "C23H28Cl3N3O" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKOBAUFLOGFCMV-LELJVTLKCM" RELATED InChIKey [ChEBI:] synonym: "N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "quinacrine mustard" EXACT [ChemIDplus:] xref: Beilstein:56337 "Beilstein Registry Number" xref: ChemIDplus:64046-79-3 "CAS Registry Number" is_a: CHEBI:37598 ! nitrogen mustard is_a: CHEBI:51803 ! aminoacridine relationship: has_functional_parent CHEBI:8711 ! quinacrine [Term] id: CHEBI:37597 name: (S)-quinacrine def: "A quinacrine that has formula C23H30ClN3O." [] synonym: "(4S)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPKJTRJOBQGKQK-NBVVHLFCDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:8711 ! quinacrine relationship: is_enantiomer_of CHEBI:49845 ! (R)-quinacrine [Term] id: CHEBI:37598 name: nitrogen mustard def: "Compounds having two beta-haloalkyl groups bound to a nitrogen atom, as in (X-C2H2-C2H2)2NR." [] synonym: "nitrogen mustards" RELATED [ChEBI:] synonym: "nitrogen mustards" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:37599 name: bis(2-chloroethyl)amine alt_id: CHEBI:181463 def: "A nitrogen mustard that has formula C4H9Cl2N." [] synonym: "2,2'-dichlorodiethylamine" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(2-chloroethyl)amine" EXACT [IUPAC:] synonym: "bis(chloroethyl)amine" RELATED [ChemIDplus:] synonym: "C4H9Cl2N" RELATED FORMULA [ChEBI:] synonym: "ClCCNCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "NH-Lost" RELATED [ChemIDplus:] synonym: "nornitrogen mustard" RELATED [ChemIDplus:] xref: Beilstein:605316 "Beilstein Registry Number" xref: ChemIDplus:334-22-5 "CAS Registry Number" xref: Gmelin:464204 "Gmelin Registry Number" is_a: CHEBI:37598 ! nitrogen mustard [Term] id: CHEBI:37600 name: (-)-viburnitol alt_id: CHEBI:124 alt_id: CHEBI:152613 alt_id: CHEBI:19205 def: "A cyclitol that has formula C6H12O5." [] synonym: "(-)-Viburnitol" EXACT [KEGG COMPOUND:] synonym: "(1R,2R,3R,4S,5R)-cyclohexane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-1,2,4/3,5-cyclohexanepentol" RELATED [ChEBI:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-1-deoxy-myo-inositol" RELATED [ChEBI:] synonym: "InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMPKVMRTXBRHRB-TVIMKVIFBY" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:488-76-6 "CAS Registry Number" xref: KEGG COMPOUND:C08259 "KEGG COMPOUND" is_a: CHEBI:23451 ! cyclitol [Term] id: CHEBI:37601 name: allene alt_id: CHEBI:291537 def: "A member of the allenes that has formula C3H4." [] synonym: "1,2-propadiene" RELATED [NIST Chemistry WebBook:] synonym: "allene" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "C=C=C" RELATED SMILES [ChEBI:] synonym: "CH2=C=CH2" RELATED [NIST Chemistry WebBook:] synonym: "dimethylenemethane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H4/c1-3-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYABWNGZIDDRAK-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "propa-1,2-diene" RELATED [IUPAC:] synonym: "propadiene" RELATED [ChemIDplus:] xref: Beilstein:1730774 "Beilstein Registry Number" xref: ChemIDplus:463-49-0 "CAS Registry Number" xref: Gmelin:860 "Gmelin Registry Number" xref: NIST Chemistry WebBook:463-49-0 "CAS Registry Number" is_a: CHEBI:37602 ! allenes [Term] id: CHEBI:37602 name: allenes def: "Hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others." [] synonym: "allenes" EXACT IUPAC_NAME [IUPAC:] synonym: "R2C=C=CR2" RELATED [IUPAC:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:37603 name: vinyl group synonym: "C2H3" RELATED FORMULA [ChEBI:] synonym: "CH2=CH-" RELATED [IUPAC:] synonym: "ethenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "vinyl" RELATED [IUPAC:] is_a: CHEBI:33477 ! vinylic group is_a: CHEBI:37614 ! alkenyl group relationship: is_substituent_group_from CHEBI:18153 ! ethene [Term] id: CHEBI:37604 name: cis-octadec-9-ene def: "An octadec-9-ene that has formula C18H36." [] synonym: "(9Z)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "cis-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17-" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNQNPCNYIJJHT-ZCXUNETKBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1721559 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1779-13-1 "CAS Registry Number" is_a: CHEBI:37605 ! octadec-9-ene [Term] id: CHEBI:37605 name: octadec-9-ene def: "An octadecene that has formula C18H36." [] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNQNPCNYIJJHT-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8330440 "Beilstein Registry Number" is_a: CHEBI:37606 ! octadecene [Term] id: CHEBI:37606 name: octadecene synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "octadecene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32878 ! alkene [Term] id: CHEBI:37607 name: trans-octadec-9-ene def: "An octadec-9-ene that has formula C18H36." [] synonym: "(9E)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "(9E)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=HSNQNPCNYIJJHT-ISLYRVAYBK" RELATED InChIKey [ChEBI:] synonym: "trans-9-octadecene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1721558 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7206-25-9 "CAS Registry Number" is_a: CHEBI:37605 ! octadec-9-ene [Term] id: CHEBI:37608 name: cumulene def: "Hydrocarbons (and by extension, derivatives formed by substitution) having three or more cumulative double bonds, e.g. R2C=C=C=CR2." [] synonym: "cumulenes" EXACT IUPAC_NAME [IUPAC:] synonym: "cumulenes" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:37609 name: butatriene def: "A cumulene that has formula C4H4." [] synonym: "1,2,3-butatriene" RELATED [ChemIDplus:] synonym: "buta-1,2,3-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C=C=C=C" RELATED SMILES [ChEBI:] synonym: "CH2=C=C=CH2" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H4/c1-3-4-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHVXVDDUYCELKP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:1718757 "Beilstein Registry Number" xref: ChemIDplus:2873-50-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2873-50-9 "CAS Registry Number" is_a: CHEBI:37608 ! cumulene [Term] id: CHEBI:3761 name: clorazepic acid def: "Nordazepam in which one of the hydrogens at the 3 position is substituted by a carboxylic acid group. A long-acting benzodiazepine, it is a prodrug for nordazepam and is used as its potassium salt for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal." [] synonym: "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11ClN2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clorazepate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/f/h18,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDDJGVMJFWAHJX-VUEOKQGPCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:757058 "Beilstein Registry Number" xref: ChemIDplus:23887-31-2 "CAS Registry Number" xref: DrugBank:DB00628 "DrugBank" xref: KEGG COMPOUND:23887-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C06921 "KEGG COMPOUND" xref: Patent:NL6507637 "Patent" xref: Patent:US3516988 "Patent" is_a: CHEBI:35500 ! 1,4-benzodiazepinone relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50268 ! GABA modulator relationship: is_conjugate_acid_of CHEBI:59590 ! clorazepic acid anion [Term] id: CHEBI:37610 name: cyclohexa-1,3-diene def: "A cyclohexadiene that has formula C6H8." [] synonym: "1,2-dihydrobenzene" RELATED [ChEBI:] synonym: "1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "C1CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGNZXYYWBUKAII-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:506024 "Beilstein Registry Number" xref: ChemIDplus:592-57-4 "CAS Registry Number" xref: Gmelin:1657 "Gmelin Registry Number" xref: NIST Chemistry WebBook:592-57-4 "CAS Registry Number" is_a: CHEBI:37613 ! cyclohexadiene [Term] id: CHEBI:37611 name: cyclohexa-1,4-diene def: "A cyclohexadiene that has formula C6H8." [] synonym: "1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1,4-dihydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C1C=CCC=C1" RELATED SMILES [ChEBI:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVJHQYIOXKWHFD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1900733 "Beilstein Registry Number" xref: ChemIDplus:628-41-1 "CAS Registry Number" xref: Gmelin:1656 "Gmelin Registry Number" xref: NIST Chemistry WebBook:628-41-1 "CAS Registry Number" is_a: CHEBI:37613 ! cyclohexadiene [Term] id: CHEBI:37612 name: cyclohexa-1,2-diene def: "A cyclohexadiene that has formula C6H8." [] synonym: "1,2-cyclohexadiene" RELATED [ChEBI:] synonym: "C1CC=C=CC1" RELATED SMILES [ChEBI:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "cyclohexa-1,2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMGSDTSOSIPXTN-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:2408460 "Beilstein Registry Number" is_a: CHEBI:37613 ! cyclohexadiene [Term] id: CHEBI:37613 name: cyclohexadiene synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "cyclohexadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrobenzene" RELATED [ChEBI:] xref: ChemIDplus:29797-09-9 "CAS Registry Number" is_a: CHEBI:36401 ! cycloalkadiene [Term] id: CHEBI:37614 name: alkenyl group def: "A monovalent group -CnH2n-1 formed from an alkene by removal of one hydrogen atoms from any carbon atom." [] synonym: "alkenyl groups" RELATED [ChEBI:] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:32878 ! alkene [Term] id: CHEBI:37615 name: 1-heptyl-2-octylcyclopentane def: "A cyclopentane that has formula C20H40." [] synonym: "1-heptyl-2-octylcyclopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC1CCCC1CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKVVPDHLUHAJNZ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:2960533 "Beilstein Registry Number" is_a: CHEBI:23453 ! cycloalkane is_a: CHEBI:23493 ! cyclopentanes relationship: has_parent_hydride CHEBI:23492 ! cyclopentane [Term] id: CHEBI:37617 name: aldehydo-L-galactose def: "A L-galactose that has formula C6H12O6." [] synonym: "(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-DPYQTVNSBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1724622 "Beilstein Registry Number" is_a: CHEBI:37618 ! L-galactose is_a: CHEBI:37662 ! aldehydo-galactose relationship: is_enantiomer_of CHEBI:17118 ! aldehydo-D-galactose [Term] id: CHEBI:37618 name: L-galactose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "L-Gal" RELATED [JCBN:] synonym: "L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-galactose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28260 ! galactose [Term] id: CHEBI:37619 name: L-galactopyranose def: "A L-galactose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-DHVFOXMCBG" RELATED InChIKey [ChEBI:] synonym: "L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1423216 "Beilstein Registry Number" xref: Gmelin:1420663 "Gmelin Registry Number" is_a: CHEBI:37618 ! L-galactose is_a: CHEBI:37621 ! galactopyranose [Term] id: CHEBI:3762 name: dipotassium clorazepate def: "The compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal." [] synonym: "[OH-].[K+].[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "bipotassium chlorazepate" RELATED [ChemIDplus:] synonym: "C16H11ClK2N2O4" RELATED FORMULA [ChEBI:] synonym: "clorazepate dipotassique" RELATED INN [ChemIDplus:] synonym: "Clorazepate dipotassium" RELATED [KEGG DRUG:] synonym: "clorazepato dipotasico" RELATED INN [ChemIDplus:] synonym: "dikalii clorazepas" RELATED INN [ChemIDplus:] synonym: "dipotassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium clorazepate" RELATED INN [ChEBI:] synonym: "InChI=1/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2/fC16H10ClN2O3.2K.HO/h18H;;;1h/q-1;2m;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHSEDTUUKDTIG-COZNHBKLCV" RELATED InChIKey [ChEBI:] xref: Beilstein:9747917 "Beilstein Registry Number" xref: ChemIDplus:57109-90-7 "CAS Registry Number" xref: DrugBank:DB00628 "DrugBank" xref: KEGG DRUG:57109-90-7 "CAS Registry Number" xref: KEGG DRUG:D00694 "KEGG DRUG" is_a: CHEBI:26218 ! potassium salt relationship: has_part CHEBI:59591 ! clorazepate monopotassium relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50268 ! GABA modulator [Term] id: CHEBI:37620 name: beta-L-galactose def: "A L-galactopyranose that has formula C6H12O6." [] synonym: "beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-KGJVWPDLBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907370 "Beilstein Registry Number" is_a: CHEBI:37619 ! L-galactopyranose relationship: is_enantiomer_of CHEBI:27667 ! beta-D-galactose [Term] id: CHEBI:37621 name: galactopyranose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "galactopyranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28260 ! galactose [Term] id: CHEBI:37622 name: carboxamide alt_id: CHEBI:35354 alt_id: CHEBI:35355 def: "Amides of carboxylic acids, having the structure RC(=O)NR2. The term is used as a suffix in systematic name formation to denote the -C(=O)NH2 group including its carbon atom." [] synonym: "[*]C(=O)N([*])[*]" RELATED SMILES [ChEBI:] synonym: "carboxamides" RELATED [ChEBI:] synonym: "carboxamides" EXACT IUPAC_NAME [IUPAC:] synonym: "primary carboxamide" RELATED [ChEBI:] is_a: CHEBI:33256 ! primary amide relationship: has_part CHEBI:23004 ! carbamoyl group [Term] id: CHEBI:37623 name: 7alpha,25-dihydroxycholesterol alt_id: CHEBI:58676 def: "A 25-hydroxy steroid that has formula C27H46O3." [] synonym: "7alpha,25-Dihydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholest-5-ene-3beta,7alpha,25-triol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,7alpha,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQMSKLCEWBSPPY-IKVTXIKFBH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15520 "KEGG COMPOUND" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36864 ! 25-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:37624 name: L-glucose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "L(-)-glucose" RELATED [ChemIDplus:] synonym: "L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glucose" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1724626 "Beilstein Registry Number" xref: ChemIDplus:921-60-8 "CAS Registry Number" is_a: CHEBI:17234 ! glucose [Term] id: CHEBI:37626 name: aldehydo-L-glucose def: "A L-glucose that has formula C6H12O6." [] synonym: "(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-VANKVMQKBK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1724626 "Beilstein Registry Number" xref: ChemIDplus:921-60-8 "CAS Registry Number" is_a: CHEBI:37624 ! L-glucose is_a: CHEBI:37663 ! aldehydo-glucose relationship: is_enantiomer_of CHEBI:42758 ! aldehydo-D-glucose [Term] id: CHEBI:37627 name: L-glucopyranose def: "A L-glucose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-ZZWDRFIYBQ" RELATED InChIKey [ChEBI:] synonym: "L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2206321 "Beilstein Registry Number" is_a: CHEBI:37624 ! L-glucose is_a: CHEBI:37661 ! glucopyranose [Term] id: CHEBI:37628 name: desmosine def: "An aromatic amino acid that has formula C24H40N5O8." [] synonym: "4-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40N5O8" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1/fC24H40N5O8/h30,32,34,36H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVRNHHLCPGNDU-YSRKJLLGDK" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4074277 "Beilstein Registry Number" xref: ChemIDplus:11003-57-9 "CAS Registry Number" is_a: CHEBI:33856 ! aromatic amino acid relationship: has_functional_parent CHEBI:18019 ! L-lysine [Term] id: CHEBI:37629 name: desmosine residue synonym: "C24H32N5O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:37628 ! desmosine [Term] id: CHEBI:37630 name: alpha-L-glucose def: "A L-glucopyranose that has formula C6H12O6." [] synonym: "alpha-L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-MDMQIMBFBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907372 "Beilstein Registry Number" is_a: CHEBI:37627 ! L-glucopyranose relationship: is_enantiomer_of CHEBI:17925 ! alpha-D-glucose [Term] id: CHEBI:37631 name: beta-L-glucose def: "A L-glucopyranose that has formula C6H12O6." [] synonym: "beta-L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-QYESYBIKBW" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907373 "Beilstein Registry Number" is_a: CHEBI:37627 ! L-glucopyranose relationship: is_enantiomer_of CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:37632 name: (alpha-D-mannosyl)3-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18827 alt_id: CHEBI:461 is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:37633 name: (alpha-D-mannosyl)4-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18828 alt_id: CHEBI:462 def: "A diacetylchitobiosyldiphosphodolichol that has formula C71H122N2O42P2." [] synonym: "(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol" RELATED [KEGG COMPOUND:] synonym: "C56H98N2O42P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "C71H122N2O42P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19+/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66-,67+,68-,69+,70-,71-/m1/s1/f/h72-73,96,98H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYYPTQKNNHAOBO-MTYWUXMMDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05864 "KEGG COMPOUND" is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:37634 name: (alpha-D-mannosyl)5-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18829 alt_id: CHEBI:463 is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:37635 name: (alpha-D-mannosyl)6-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18830 alt_id: CHEBI:464 is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:37636 name: (alpha-D-mannosyl)7-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18831 alt_id: CHEBI:465 is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:37637 name: (alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18832 alt_id: CHEBI:466 is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:37638 name: (alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18833 alt_id: CHEBI:467 is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:37639 name: polysaccharide phosphate synonym: "polysaccharide phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:3764 name: clotrimazole alt_id: CHEBI:113494 def: "An imidazole that has formula C22H17ClN2." [] synonym: "1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole" RELATED [ChemIDplus:] synonym: "1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole" RELATED [NIST Chemistry WebBook:] synonym: "1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole" RELATED [NIST Chemistry WebBook:] synonym: "1-(o-Chlorotrityl)imidazole" RELATED [ChemIDplus:] synonym: "1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H17ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1" RELATED SMILES [ChEBI:] synonym: "Clotrimazole" EXACT [KEGG COMPOUND:] synonym: "Clotrimazole" EXACT [KEGG DRUG:] synonym: "InChI=1/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=VNFPBHJOKIVQEB-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Lotrimin (TN)" RELATED [KEGG DRUG:] synonym: "Mycelex (TN)" RELATED [KEGG DRUG:] xref: Beilstein:622318 "Beilstein Registry Number" xref: ChemIDplus:23593-75-1 "CAS Registry Number" xref: KEGG COMPOUND:23593-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C06922 "KEGG COMPOUND" xref: NIST Chemistry WebBook:23593-75-1 "CAS Registry Number" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:37640 name: (24S)-7alpha,24-dihydroxycholesterol def: "A 7alpha,24-dihydroxycholesterol that has formula C27H46O3." [] synonym: "(24S)-Cholest-5-ene-3beta,7alpha,24-triol" RELATED [KEGG COMPOUND:] synonym: "(24S)-cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNCHPOYZMVVJCK-LIZWOPGQBB" RELATED InChIKey [ChEBI:] xref: Beilstein:9023517 "Beilstein Registry Number" xref: KEGG COMPOUND:C15518 "KEGG COMPOUND" is_a: CHEBI:50517 ! 7alpha,24-dihydroxycholesterol is_a: CHEBI:53030 ! oxysterol [Term] id: CHEBI:37641 name: 1-alk-1-enyl-sn-glycero-3-phosphoethanolamine alt_id: CHEBI:11236 alt_id: CHEBI:18958 is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:37642 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA that has formula C48H80N7O20P3S." [] synonym: "(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H80N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-LZQLABJADA" RELATED InChIKey [ChEBI:] xref: Beilstein:8185530 "Beilstein Registry Number" xref: KEGG COMPOUND:C15613 "KEGG COMPOUND" is_a: CHEBI:15493 ! 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA relationship: is_conjugate_acid_of CHEBI:58677 ! (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) [Term] id: CHEBI:37643 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA that has formula C48H80N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H80N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-IMVSMLLQDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:15493 ! 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA [Term] id: CHEBI:37645 name: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid alt_id: CHEBI:14539 alt_id: CHEBI:25087 alt_id: CHEBI:6580 def: "A luteolin glucosiduronic acid that has formula C33H34O24." [] synonym: "2-[4-(beta-D-glucopyranosyloxyuronic acid)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[4-(beta-D-glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" RELATED [ChEBI:] synonym: "C33H34O24" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C33H34O23/c34-11-7-14(8-1-4-13(12(35)5-8)52-31-22(42)16(36)18(38)24(53-31)28(44)45)51-15-6-9(2-3-10(11)15)50-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47/h1-7,16-27,31-33,35-43H,(H,44,45)(H,46,47)(H,48,49)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1/f/h44,46,48H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBDSOHDUKJOHQQ-SRHMRFFKDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04900 "KEGG COMPOUND" is_a: CHEBI:25091 ! luteolin glucosiduronic acid relationship: is_conjugate_acid_of CHEBI:58678 ! luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate [Term] id: CHEBI:37646 name: 2-acyl-sn-glycero-3-phosphoserine alt_id: CHEBI:19440 alt_id: CHEBI:986 synonym: "2-Acyl-sn-glycero-3-phosphoserine" EXACT [KEGG COMPOUND:] synonym: "2-acyl-sn-glycero-3-phosphoserines" RELATED [ChEBI:] synonym: "N[C@@H](COP(O)(=O)OC[C@@H](CO)OC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05974 "KEGG COMPOUND" is_a: CHEBI:52565 ! acylglycerophosphoserine [Term] id: CHEBI:37647 name: xanthone alt_id: CHEBI:411345 def: "A member of the xanthones that has formula C13H8O2." [] synonym: "9-oxoxanthene" RELATED [ChemIDplus:] synonym: "9-xanthenone" RELATED [ChemIDplus:] synonym: "9-xanthone" RELATED [NIST Chemistry WebBook:] synonym: "9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "benzophenone oxide" RELATED [ChemIDplus:] synonym: "C13H8O2" RELATED FORMULA [ChemIDplus:] synonym: "dibenzo-gamma-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "diphenylene ketone oxide" RELATED [ChemIDplus:] synonym: "Genicide" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "InChI=1/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JNELGWHKGNBSMD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=C1c2ccccc2Oc3ccccc13" RELATED SMILES [ChEBI:] synonym: "xanthenone" RELATED [ChemIDplus:] xref: Beilstein:140443 "Beilstein Registry Number" xref: ChemIDplus:90-47-1 "CAS Registry Number" xref: Gmelin:166003 "Gmelin Registry Number" xref: NIST Chemistry WebBook:90-47-1 "CAS Registry Number" is_a: CHEBI:51149 ! xanthones relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:37648 name: luteolinidin chloride def: "An anthocyanidin chloride that has formula C15H11ClO5." [] synonym: "2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O5.ClH/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8;/h1-7H,(H3-,16,17,18,19);1H/fC15H11O5.Cl/h16-19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MMAGHFOHXGFQRZ-NIMFPBRMCH" RELATED InChIKey [ChEBI:] xref: Beilstein:3922944 "Beilstein Registry Number" xref: ChemIDplus:1154-78-5 "CAS Registry Number" is_a: CHEBI:38696 ! anthocyanidin chloride relationship: has_part CHEBI:6584 ! luteolinidin [Term] id: CHEBI:37649 name: purine ribonucleoside 2'-monophosphate synonym: "purine ribonucleoside 2'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26397 ! purine ribonucleoside monophosphate is_a: CHEBI:26558 ! ribonucleoside monophosphate is_a: CHEBI:37650 ! ribonucleoside 2'-monophosphate [Term] id: CHEBI:37650 name: ribonucleoside 2'-monophosphate synonym: "ribonucleoside 2'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26558 ! ribonucleoside monophosphate is_a: CHEBI:53010 ! nucleoside 2'-phosphate [Term] id: CHEBI:37651 name: pyrimidine ribonucleoside 2'-monophosphate synonym: "pyrimidine ribonucleoside 2'-monophosphates" RELATED [ChEBI:] is_a: CHEBI:26443 ! pyrimidine ribonucleoside monophosphate is_a: CHEBI:37650 ! ribonucleoside 2'-monophosphate [Term] id: CHEBI:37653 name: phosphoerythronic acid synonym: "O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:49062 ! tetronic acid phosphate relationship: has_functional_parent CHEBI:37654 ! erythronic acid [Term] id: CHEBI:37654 name: erythronic acid synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1722843 "Beilstein Registry Number" xref: Beilstein:8036291 "Beilstein Registry Number" is_a: CHEBI:49060 ! 2,3,4-trihydroxybutanoic acid [Term] id: CHEBI:37655 name: D-erythronic acid def: "An erythronic acid that has formula C4H8O5." [] synonym: "(2R,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "D-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-LCKOABAHDB" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722840 "Beilstein Registry Number" is_a: CHEBI:37654 ! erythronic acid relationship: is_enantiomer_of CHEBI:49058 ! L-erythronic acid [Term] id: CHEBI:37656 name: methyl beta-D-mannoside def: "A beta-D-mannoside that has formula C7H14O6." [] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-ULQPCXBYBH" RELATED InChIKey [ChEBI:] synonym: "methyl beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:81565 "Beilstein Registry Number" is_a: CHEBI:25254 ! methyl mannoside is_a: CHEBI:27507 ! beta-D-mannoside [Term] id: CHEBI:37657 name: methyl D-glucoside def: "A methyl glucoside that has formula C7H14O6." [] synonym: "1-O-Methyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-WLDMJGECBG" RELATED InChIKey [ChEBI:] synonym: "methyl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:3149-68-6 "CAS Registry Number" is_a: CHEBI:25299 ! methyl glucoside [Term] id: CHEBI:37658 name: oleanolic acid 3-O-beta-D-glucosiduronic acid alt_id: CHEBI:25662 alt_id: CHEBI:564117 alt_id: CHEBI:7740 def: "A beta-D-glucosiduronic acid that has formula C36H56O9." [] synonym: "28-hydroxy-28-oxoolean-12-en-3beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(beta-D-Glucopyranuronosyl)oleanolic acid" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C36H56O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "Calenduloside E" RELATED [ChemIDplus:] synonym: "Glycoside St-E" RELATED [ChemIDplus:] synonym: "InChI=1/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1/f/h40,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCHKMAZAWJNBJ-CQSCEMNADR" RELATED InChIKey [ChEBI:] synonym: "Momordin Ib" RELATED [ChemIDplus:] synonym: "Oleanoic acid 3-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "oleanolic acid 3-O-glucuronide" RELATED [ChEBI:] synonym: "Polysciasaponin P7" RELATED [ChemIDplus:] synonym: "Silphioside F" RELATED [ChemIDplus:] xref: KEGG COMPOUND:26020-14-4 "CAS Registry Number" xref: KEGG COMPOUND:C08964 "KEGG COMPOUND" is_a: CHEBI:15341 ! beta-D-glucosiduronic acid relationship: has_functional_parent CHEBI:37659 ! oleanolic acid [Term] id: CHEBI:37659 name: oleanolic acid alt_id: CHEBI:162414 alt_id: CHEBI:272779 alt_id: CHEBI:273049 alt_id: CHEBI:561492 alt_id: CHEBI:582868 alt_id: CHEBI:605452 synonym: "3beta-hydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Astrantiagenin C" RELATED [ChemIDplus:] synonym: "Caryophyllin" RELATED [ChemIDplus:] synonym: "Giganteumgenin C" RELATED [ChemIDplus:] synonym: "InChI=1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIJYXULNPSFWEK-MCTGOCJDDT" RELATED InChIKey [ChEBI:] synonym: "Oleanic acid" RELATED [ChemIDplus:] synonym: "Virgaureagenin B" RELATED [ChemIDplus:] xref: ChemIDplus:508-02-1 "CAS Registry Number" is_a: CHEBI:25872 ! pentacyclic triterpenoid relationship: has_parent_hydride CHEBI:36481 ! oleanane [Term] id: CHEBI:3766 name: clozapine alt_id: CHEBI:102243 alt_id: CHEBI:102261 alt_id: CHEBI:223511 alt_id: CHEBI:518455 alt_id: CHEBI:598011 synonym: "8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "Clozapin" RELATED [DrugBank:] synonym: "clozapina" RELATED INN [ChEBI:] synonym: "clozapine" RELATED INN [ChEBI:] synonym: "Clozapine" EXACT [KEGG COMPOUND:] synonym: "clozapinum" RELATED INN [ChEBI:] synonym: "CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZUDBNBUXVUHMW-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:0764984 "Beilstein Registry Number" xref: ChemIDplus:5786-21-0 "CAS Registry Number" xref: DrugBank:DB00363 "DrugBank" xref: KEGG COMPOUND:C06924 "KEGG COMPOUND" xref: KEGG DRUG:D00283 "KEGG DRUG" xref: Patent:FR1334944 "Patent" xref: Patent:NL293201 "Patent" xref: Patent:US3539573 "Patent" is_a: CHEBI:22720 ! benzodiazepine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37887 ! adrenergic antagonist relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:37660 name: methanopterin def: "A member of the methanopterins that has formula C30H41N6O16P." [] synonym: "1-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H41N6O16P" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1/f/h33,39,45,47H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHAHWVAVMXKKOA-AXWLTXDDDM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79484-89-2 "CAS Registry Number" is_a: CHEBI:37669 ! methanopterins [Term] id: CHEBI:37661 name: glucopyranose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "glucopyranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17234 ! glucose [Term] id: CHEBI:37662 name: aldehydo-galactose synonym: "aldehydo-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] is_a: CHEBI:28260 ! galactose [Term] id: CHEBI:37663 name: aldehydo-glucose synonym: "aldehydo-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] is_a: CHEBI:17234 ! glucose [Term] id: CHEBI:37664 name: cyanidin 3-O-beta-D-galactoside chloride def: "An anthocyanin chloride that has formula C21H21ClO11." [] synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C21H21ClO11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1/fC21H21O11.Cl/h23-26H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTMNONATNXDQJF-PWTMXSQUDG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27661-36-5 "CAS Registry Number" is_a: CHEBI:38698 ! anthocyanin chlorides relationship: has_part CHEBI:27475 ! cyanidin 3-O-beta-D-galactoside [Term] id: CHEBI:37665 name: sarmentogenin def: "A 11alpha-hydroxy steroid that has formula C23H34O5." [] synonym: "11-alpha-Hydroxydigitoxigenin" RELATED [ChemIDplus:] synonym: "3beta,11alpha,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C23H34O5" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C24H36O4/c1-22-9-7-17(26)12-15(22)4-6-19-21(22)20(27)13-23(2)18(8-10-24(19,23)28)14-3-5-16(25)11-14/h11,15,17-21,26-28H,3-10,12-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTQXLIFPKAKNFP-SBWCPZHBBN" RELATED InChIKey [ChEBI:] xref: Beilstein:96477 "Beilstein Registry Number" xref: ChemIDplus:76-28-8 "CAS Registry Number" is_a: CHEBI:19129 ! 11alpha-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:37666 name: 5'-acetylphosphoadenosine alt_id: CHEBI:1951 alt_id: CHEBI:2405 def: "A 5'-acylphosphoadenosine that has formula C12H16N5O8P." [] synonym: "5'-Acetylphosphoadenosine" EXACT [KEGG COMPOUND:] synonym: "5'-O-[acetoxy(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl adenylate" RELATED [KEGG COMPOUND:] synonym: "C12H16N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1/f/h21H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UBPVOHPZRZIJHM-SFVSMVLNDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05993 "KEGG COMPOUND" is_a: CHEBI:16406 ! 5'-acylphosphoadenosine [Term] id: CHEBI:37667 name: sesquiterpene lactone def: "Any member of a diverse class of complex, multicyclic phytochemicals showing a variety of skeleton arrangements and bioactivities, and having in common a sesquiterpenoid structure including a gamma-lactone ring." [] synonym: "sesquiterpene lactones" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid is_a: CHEBI:37668 ! terpene lactone [Term] id: CHEBI:37668 name: terpene lactone synonym: "terpene lactones" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:37669 name: methanopterins is_a: CHEBI:26375 ! pterins is_a: CHEBI:36942 ! pterin phosphate [Term] id: CHEBI:37670 name: protease inhibitor def: "A compound which inhibits or antagonizes the biosynthesis or actions of proteases (endopeptidases)." [] synonym: "protease inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:37671 name: (1->3)-beta-D-glucan alt_id: CHEBI:10800 alt_id: CHEBI:10802 alt_id: CHEBI:18922 alt_id: CHEBI:530 def: "A beta-D-glucan that has formula (C6H10O5)n." [] synonym: "(1,3-beta-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,3-beta-D-glucosyl)n" RELATED [IUBMB:] synonym: "(1,3-beta-D-glucosyl)n" RELATED [UniProt:] synonym: "(1,3-beta-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "(1,3-beta-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:] synonym: "(1->3)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "1,3-beta-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "1,3-beta-Glucan" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "curdlan" RELATED [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTMGCOVALSLOR-AKJQSPAIBJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00965 "KEGG COMPOUND" is_a: CHEBI:28793 ! beta-D-glucan [Term] id: CHEBI:37672 name: phosphonamide synonym: "phosphonamides" RELATED [ChEBI:] is_a: CHEBI:33256 ! primary amide is_a: CHEBI:37588 ! phosphonic acid derivative [Term] id: CHEBI:37673 name: ajmalan alt_id: CHEBI:22274 alt_id: CHEBI:35913 def: "An indole alkaloid fundamental parent that has formula C20H26N2." [] synonym: "[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]" RELATED SMILES [ChEBI:] synonym: "ajmalan" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26N2/c1-3-12-11-22-17-8-13(12)14-9-20(10-18(14)22)15-6-4-5-7-16(15)21(2)19(17)20/h4-7,12-14,17-19H,3,8-11H2,1-2H3/t12-,13+,14+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJONLKUQHMDAFG-UAWDQXROBT" RELATED InChIKey [ChEBI:] xref: Beilstein:893162 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:37674 name: 17-O-acetylajmaline def: "An acetate ester that has formula C22H28N2O3." [] synonym: "21alpha-hydroxyajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "C22H28N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18-,19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRISWFJLVRCABV-SXUJVROUBW" RELATED InChIKey [ChEBI:] is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:28462 ! ajmaline relationship: is_conjugate_base_of CHEBI:58679 ! 17-O-acetylajmalinium [Term] id: CHEBI:37675 name: aldehydo-D-mannose def: "A D-mannose that has formula C6H12O6." [] synonym: "(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-KVTDHHQDBB" RELATED InChIKey [ChEBI:] xref: Beilstein:1564373 "Beilstein Registry Number" xref: Gmelin:328813 "Gmelin Registry Number" is_a: CHEBI:16024 ! D-mannose is_a: CHEBI:37682 ! aldehydo-mannose relationship: is_enantiomer_of CHEBI:37681 ! aldehydo-L-mannose [Term] id: CHEBI:37676 name: L-mannose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "L-mannose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37684 ! mannose [Term] id: CHEBI:37677 name: L-mannopyranose def: "A L-mannose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-JFNONXLTBI" RELATED InChIKey [ChEBI:] synonym: "L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3081603 "Beilstein Registry Number" is_a: CHEBI:37676 ! L-mannose is_a: CHEBI:37683 ! mannopyranose [Term] id: CHEBI:37679 name: beta-L-mannose def: "A L-mannopyranose that has formula C6H12O6." [] synonym: "beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-YJRYQGEOBJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1723635 "Beilstein Registry Number" is_a: CHEBI:37677 ! L-mannopyranose relationship: is_enantiomer_of CHEBI:28563 ! beta-D-mannose [Term] id: CHEBI:37680 name: alpha-L-mannose def: "A L-mannopyranose that has formula C6H12O6." [] synonym: "alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-HGVZOGFYBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2042284 "Beilstein Registry Number" is_a: CHEBI:37677 ! L-mannopyranose relationship: is_enantiomer_of CHEBI:28729 ! alpha-D-mannose [Term] id: CHEBI:37681 name: aldehydo-L-mannose def: "A L-mannose that has formula C6H12O6." [] synonym: "(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-L-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-BXKVDMCEBX" RELATED InChIKey [ChEBI:] synonym: "L-mannose" RELATED [ChemIDplus:] xref: Beilstein:1724628 "Beilstein Registry Number" xref: ChemIDplus:10030-80-5 "CAS Registry Number" is_a: CHEBI:37676 ! L-mannose is_a: CHEBI:37682 ! aldehydo-mannose relationship: is_enantiomer_of CHEBI:37675 ! aldehydo-D-mannose [Term] id: CHEBI:37682 name: aldehydo-mannose synonym: "aldehydo-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] is_a: CHEBI:37684 ! mannose [Term] id: CHEBI:37683 name: mannopyranose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "mannopyranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37684 ! mannose [Term] id: CHEBI:37684 name: mannose alt_id: CHEBI:14575 alt_id: CHEBI:33930 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "Man" RELATED [JCBN:] synonym: "manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "mannose" EXACT [UniProt:] synonym: "mannose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:37686 name: alpha-D-allose def: "A D-allopyranose that has formula C6H12O6." [] synonym: "alpha-D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-UKFBFLRUBG" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1281611 "Beilstein Registry Number" is_a: CHEBI:4093 ! D-allopyranose relationship: is_enantiomer_of CHEBI:37744 ! alpha-L-allose [Term] id: CHEBI:37690 name: allose alt_id: CHEBI:33927 alt_id: CHEBI:33935 synonym: "All" RELATED [JCBN:] synonym: "allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:37691 name: gulose alt_id: CHEBI:33931 alt_id: CHEBI:33938 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "Gul" RELATED [JCBN:] synonym: "gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "gulose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:37692 name: alpha-D-gulose def: "A D-gulopyranose that has formula C6H12O6." [] synonym: "alpha-D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-RXRWUWDJBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1281612 "Beilstein Registry Number" is_a: CHEBI:4191 ! D-gulopyranose relationship: is_enantiomer_of CHEBI:43104 ! alpha-L-gulose [Term] id: CHEBI:37693 name: beta-D-gulose def: "A D-gulopyranose that has formula C6H12O6." [] synonym: "beta-D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-AIECOIEWBH" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1723636 "Beilstein Registry Number" is_a: CHEBI:4191 ! D-gulopyranose relationship: is_enantiomer_of CHEBI:37706 ! beta-L-gulose [Term] id: CHEBI:37694 name: O-phospho peptide synonym: "O-phospho peptides" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:37695 name: aldehydo-D-gulose def: "A D-gulose that has formula C6H12O6." [] synonym: "(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-FSIIMWSLBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1724627 "Beilstein Registry Number" is_a: CHEBI:27611 ! D-gulose is_a: CHEBI:37703 ! aldehydo-gulose relationship: is_enantiomer_of CHEBI:37701 ! aldehydo-L-gulose [Term] id: CHEBI:37696 name: carbohydrate acid ester synonym: "carbohydrate acid esters" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:33720 ! carbohydrate acid [Term] id: CHEBI:37697 name: indolocarbazole alkaloid synonym: "indolocarbazole alkaloids" RELATED [ChEBI:] synonym: "indolocarbazoles" RELATED [ChEBI:] is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:37698 name: L-gulose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "L-Gul" RELATED [JCBN:] synonym: "L-gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gulose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37691 ! gulose [Term] id: CHEBI:37699 name: protein kinase inhibitor def: "An agent that inhibits protein kinases." [] synonym: "protein kinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:37700 name: protein kinase C inhibitor synonym: "protein kinase C inhibitors" RELATED [ChEBI:] is_a: CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:37701 name: aldehydo-L-gulose def: "A L-gulose that has formula C6H12O6." [] synonym: "(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-L-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-JGWLITMVBH" RELATED InChIKey [ChEBI:] synonym: "L-gulose" RELATED [ChemIDplus:] xref: Beilstein:1724614 "Beilstein Registry Number" xref: ChemIDplus:6027-89-0 "CAS Registry Number" is_a: CHEBI:37698 ! L-gulose is_a: CHEBI:37703 ! aldehydo-gulose relationship: is_enantiomer_of CHEBI:37695 ! aldehydo-D-gulose [Term] id: CHEBI:37702 name: aldonate ester phosphate synonym: "aldonate ester phosphates" RELATED [ChEBI:] is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:37703 name: aldehydo-gulose synonym: "aldehydo-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] is_a: CHEBI:37691 ! gulose [Term] id: CHEBI:37704 name: L-gulopyranose def: "A L-gulose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-QRXFDPRIBB" RELATED InChIKey [ChEBI:] synonym: "L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907359 "Beilstein Registry Number" is_a: CHEBI:37698 ! L-gulose is_a: CHEBI:37707 ! gulopyranose [Term] id: CHEBI:37706 name: beta-L-gulose def: "A L-gulopyranose that has formula C6H12O6." [] synonym: "beta-L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-GNFDWLABBG" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907366 "Beilstein Registry Number" is_a: CHEBI:37704 ! L-gulopyranose relationship: is_enantiomer_of CHEBI:37693 ! beta-D-gulose [Term] id: CHEBI:37707 name: gulopyranose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "gulopyranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37691 ! gulose [Term] id: CHEBI:37708 name: altrose alt_id: CHEBI:33928 alt_id: CHEBI:33936 synonym: "Alt" RELATED [JCBN:] synonym: "altro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "altrose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:37709 name: idose alt_id: CHEBI:33932 alt_id: CHEBI:33939 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "Ido" RELATED [JCBN:] synonym: "ido-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "idose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:37710 name: talose alt_id: CHEBI:33934 alt_id: CHEBI:33941 synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "Tal" RELATED [JCBN:] synonym: "talo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "talose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:37711 name: phosphatidyl oligosaccharide synonym: "phosphatidyl oligosaccharides" RELATED [ChEBI:] is_a: CHEBI:24385 ! glycoglycerolipid is_a: CHEBI:24397 ! glycophospholipid [Term] id: CHEBI:37712 name: O-phosphoserine alt_id: CHEBI:13037 alt_id: CHEBI:26084 alt_id: CHEBI:402337 def: "A O-phosphoamino acid that has formula C3H8NO6P." [] synonym: "2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "C3H8NO6P" RELATED FORMULA [ChEBI:] synonym: "DL-serine dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "DL-serine, dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-JYGMYEITCH" RELATED InChIKey [ChEBI:] synonym: "NC(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-phosphonoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoserine" RELATED [ChemIDplus:] xref: Beilstein:1726828 "Beilstein Registry Number" xref: ChemIDplus:17885-08-4 "CAS Registry Number" is_a: CHEBI:21968 ! O-phosphoamino acid is_a: CHEBI:26649 ! serine derivative [Term] id: CHEBI:37713 name: O-phospho-D-serine alt_id: CHEBI:21964 alt_id: CHEBI:4218 def: "The D-enantiomer of O-phosphoserine." [] synonym: "(2R)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-O-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-SFISFHFCDC" RELATED InChIKey [ChEBI:] synonym: "N[C@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-phosphono-D-serine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1726827 "Beilstein Registry Number" xref: Gmelin:1876423 "Gmelin Registry Number" xref: KEGG COMPOUND:C02532 "KEGG COMPOUND" is_a: CHEBI:37712 ! O-phosphoserine relationship: is_conjugate_acid_of CHEBI:58680 ! O-phosphonatooxy-D-serine(2-) relationship: is_enantiomer_of CHEBI:15811 ! O-phospho-L-serine [Term] id: CHEBI:37714 name: D-fructopyranose def: "A fructopyranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructopyranose" EXACT [UniProt:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-VRPWFDPXBV" RELATED InChIKey [ChEBI:] synonym: "OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907319 "Beilstein Registry Number" xref: Gmelin:102547 "Gmelin Registry Number" is_a: CHEBI:15824 ! D-fructose is_a: CHEBI:28614 ! fructopyranose [Term] id: CHEBI:37715 name: L-fructopyranose def: "A fructopyranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-NSHGFSBMBS" RELATED InChIKey [ChEBI:] synonym: "L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:6053432 "Beilstein Registry Number" is_a: CHEBI:28120 ! L-fructose is_a: CHEBI:28614 ! fructopyranose [Term] id: CHEBI:37716 name: mixed diacylamine synonym: "mixed diacylamines" RELATED [ChEBI:] is_a: CHEBI:24782 ! imide [Term] id: CHEBI:37719 name: alpha-D-fructopyranose def: "A D-fructopyranose that has formula C6H12O6." [] synonym: "alpha-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-ZXXMMSQZBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1423186 "Beilstein Registry Number" xref: Beilstein:5730130 "Beilstein Registry Number" is_a: CHEBI:37714 ! D-fructopyranose relationship: is_enantiomer_of CHEBI:37728 ! alpha-L-fructopyranose [Term] id: CHEBI:37720 name: alpha-D-fructofuranose def: "A D-fructofuranose that has formula C6H12O6." [] synonym: "alpha-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-ZXXMMSQZBR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680729 "Beilstein Registry Number" is_a: CHEBI:37721 ! D-fructofuranose relationship: is_enantiomer_of CHEBI:37727 ! alpha-L-fructofuranose [Term] id: CHEBI:37721 name: D-fructofuranose def: "A fructofuranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-VRPWFDPXBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680728 "Beilstein Registry Number" xref: Gmelin:1867103 "Gmelin Registry Number" is_a: CHEBI:15824 ! D-fructose is_a: CHEBI:37722 ! fructofuranose [Term] id: CHEBI:37722 name: fructofuranose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "fructofuranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28757 ! fructose [Term] id: CHEBI:37723 name: keto-fructose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "keto-fructose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28757 ! fructose [Term] id: CHEBI:37724 name: keto-L-fructose def: "A keto-fructose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-FUTKDDECBR" RELATED InChIKey [ChEBI:] synonym: "keto-L-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1724560 "Beilstein Registry Number" is_a: CHEBI:28120 ! L-fructose is_a: CHEBI:37723 ! keto-fructose relationship: is_enantiomer_of CHEBI:48095 ! keto-D-fructose [Term] id: CHEBI:37725 name: L-fructofuranose def: "A fructofuranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-NSHGFSBMBL" RELATED InChIKey [ChEBI:] synonym: "L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:28120 ! L-fructose is_a: CHEBI:37722 ! fructofuranose [Term] id: CHEBI:37727 name: alpha-L-fructofuranose def: "A L-fructofuranose that has formula C6H12O6." [] synonym: "alpha-L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-UNTFVMJOBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:37725 ! L-fructofuranose relationship: is_enantiomer_of CHEBI:37720 ! alpha-D-fructofuranose [Term] id: CHEBI:37728 name: alpha-L-fructopyranose def: "A L-fructopyranose that has formula C6H12O6." [] synonym: "alpha-L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-UNTFVMJOBF" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2206305 "Beilstein Registry Number" is_a: CHEBI:37715 ! L-fructopyranose relationship: is_enantiomer_of CHEBI:37719 ! alpha-D-fructopyranose [Term] id: CHEBI:37729 name: beta-L-fructopyranose def: "A L-fructopyranose that has formula C6H12O6." [] synonym: "beta-L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-AZGQCCRYBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2206303 "Beilstein Registry Number" is_a: CHEBI:37715 ! L-fructopyranose relationship: is_enantiomer_of CHEBI:41005 ! beta-D-fructopyranose [Term] id: CHEBI:37730 name: nucleotide 2-aminoethylphosphonate synonym: "nucleotide 2-aminoethylphosphonates" RELATED [ChEBI:] is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:37731 name: diacylglycerol 2-aminoethylphosphonate alt_id: CHEBI:23661 alt_id: CHEBI:4482 synonym: "diacylglycerol 2-aminoethylphosphonates" RELATED [ChEBI:] is_a: CHEBI:36567 ! glycerophosphonolipid [Term] id: CHEBI:37733 name: cholinesterase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:37734 name: phosphoric ester alt_id: CHEBI:26019 is_a: CHEBI:26079 ! phosphoric acid derivative is_a: CHEBI:35701 ! ester [Term] id: CHEBI:37735 name: phosphonic ester alt_id: CHEBI:26068 alt_id: CHEBI:4861 is_a: CHEBI:35701 ! ester is_a: CHEBI:37588 ! phosphonic acid derivative [Term] id: CHEBI:37736 name: D-fructofuranose 1,6-bisphosphate def: "A D-fructose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "1,6-di-O-phosphono-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-HIWMSOBDDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2511822 "Beilstein Registry Number" is_a: CHEBI:16905 ! D-fructose 1,6-bisphosphate relationship: has_functional_parent CHEBI:37721 ! D-fructofuranose relationship: is_conjugate_acid_of CHEBI:49299 ! D-fructofuranose 1,6-bisphosphate(4-) [Term] id: CHEBI:37737 name: 5-phospho-beta-D-ribosylamine alt_id: CHEBI:12161 alt_id: CHEBI:20626 alt_id: CHEBI:2123 alt_id: CHEBI:42834 def: "The beta-anomer of 5-phospho-D-ribosylamine." [] synonym: "5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Phospho-beta-D-ribosylamine" EXACT [KEGG COMPOUND:] synonym: "C5H12NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCBPEVYGOQGJN-MGGMCEATDA" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03090 "KEGG COMPOUND" is_a: CHEBI:17284 ! 5-phospho-D-ribosylamine relationship: is_conjugate_acid_of CHEBI:58681 ! 5-phospho-beta-D-ribosylaminium(1-) [Term] id: CHEBI:37738 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:13386 alt_id: CHEBI:13387 alt_id: CHEBI:27206 alt_id: CHEBI:28916 alt_id: CHEBI:7026 is_a: CHEBI:27194 ! undecaprenyldiphospho-N-acetylmuramoyl peptide [Term] id: CHEBI:37739 name: glycerophospholipid alt_id: CHEBI:24362 alt_id: CHEBI:5456 def: "Any derivative of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(alk-1-enyl) group attached to the glycerol residue." [] synonym: "glycerophospholipids" RELATED [ChEBI:] is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:35741 ! glycerolipid [Term] id: CHEBI:37740 name: beta-L-allose def: "A L-allopyranose that has formula C6H12O6." [] synonym: "beta-L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-RUTHBDMABK" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1723628 "Beilstein Registry Number" is_a: CHEBI:37741 ! L-allopyranose relationship: is_enantiomer_of CHEBI:40656 ! beta-D-allose [Term] id: CHEBI:37741 name: L-allopyranose def: "An allopyranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-HOWGCPQDBG" RELATED InChIKey [ChEBI:] synonym: "L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:37742 ! allopyranose is_a: CHEBI:37747 ! L-allose [Term] id: CHEBI:377419 name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide alt_id: CHEBI:43512 is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:48881 ! thiazolidinecarboxamide [Term] id: CHEBI:37742 name: allopyranose synonym: "allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 ! allose [Term] id: CHEBI:37744 name: alpha-L-allose def: "A L-allopyranose that has formula C6H12O6." [] synonym: "alpha-L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-GKFJPSPNBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907369 "Beilstein Registry Number" is_a: CHEBI:37741 ! L-allopyranose relationship: is_enantiomer_of CHEBI:37686 ! alpha-D-allose [Term] id: CHEBI:37745 name: nucleotide-(amino acid)s is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:37746 name: aldehydo-L-allose def: "A L-allose that has formula C6H12O6." [] synonym: "(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-L-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-MOJAZDJTBK" RELATED InChIKey [ChEBI:] xref: Beilstein:1724618 "Beilstein Registry Number" is_a: CHEBI:37747 ! L-allose is_a: CHEBI:37748 ! aldehydo-allose relationship: is_enantiomer_of CHEBI:40822 ! aldehydo-D-allose [Term] id: CHEBI:37747 name: L-allose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "L-All" RELATED [JCBN:] synonym: "L-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-allose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37690 ! allose [Term] id: CHEBI:37748 name: aldehydo-allose synonym: "aldehydo-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] is_a: CHEBI:37690 ! allose [Term] id: CHEBI:37749 name: halogen oxide synonym: "halogen oxide" EXACT [ChEBI:] synonym: "halogen oxides" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide [Term] id: CHEBI:37750 name: chlorine oxide synonym: "chlorine oxides" RELATED [ChEBI:] is_a: CHEBI:37749 ! halogen oxide [Term] id: CHEBI:37751 name: iodine oxide synonym: "iodine oxides" RELATED [ChEBI:] is_a: CHEBI:24860 ! iodine molecular entity is_a: CHEBI:37749 ! halogen oxide [Term] id: CHEBI:37752 name: fluorine oxide synonym: "fluorine oxides" RELATED [ChEBI:] is_a: CHEBI:37749 ! halogen oxide [Term] id: CHEBI:37753 name: pseudooxynicotine def: "An aminoacylpyridine that has formula C10H14N2O." [] synonym: "4-(methylamino)-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "CNCCCC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGDIDUFQYHRMPR-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2055-23-4 "CAS Registry Number" is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:38208 ! aminoacylpyridine [Term] id: CHEBI:37754 name: 6-hydroxypseudooxynicotine alt_id: CHEBI:11198 alt_id: CHEBI:18973 alt_id: CHEBI:20733 alt_id: CHEBI:578 def: "The 6-hydroxy derivative of pseudooxynicotine." [] synonym: "1-(6-Hydroxypyrid-3-yl)-4-(methylamino)butan-1-one" RELATED [KEGG COMPOUND:] synonym: "1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMLOUOBDBGOHHR-YHMJCDSICV" RELATED InChIKey [ChEBI:] xref: ChEBI:c0472 "UM-BBD compID" xref: KEGG COMPOUND:C01297 "KEGG COMPOUND" xref: UM-BBD:7424-35-3 "CAS Registry Number" is_a: CHEBI:38182 ! monohydroxypyridine relationship: has_functional_parent CHEBI:37753 ! pseudooxynicotine relationship: is_conjugate_base_of CHEBI:58682 ! 6-hydroxypseudooxynicotinium(1+) [Term] id: CHEBI:37755 name: 4-(methylamino)butyric acid synonym: "4-(methylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "gamma-methylaminobutyric acid" RELATED [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AOKCDAVWJLOAHG-QDQILVOLCS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1119-48-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:20441 ! 4-(methylamino)butyrate [Term] id: CHEBI:37756 name: disulfur dinitride synonym: "InChI=1/N2S2/c1-3-2-4-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGFWWXXKPBDJAH-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "S1N=S=N1" RELATED SMILES [ChEBI:] is_a: CHEBI:33596 ! inorganic heterocyclic compound [Term] id: CHEBI:37757 name: iodoalkane synonym: "alkyl iodide" RELATED [ChEBI:] synonym: "alkyl iodides" RELATED [ChEBI:] synonym: "iodoalkane" EXACT [ChEBI:] synonym: "iodoalkanes" RELATED [ChEBI:] is_a: CHEBI:24469 ! haloalkane [Term] id: CHEBI:37758 name: iodoform alt_id: CHEBI:29364 alt_id: CHEBI:31706 def: "An iodomethane that has formula CHI3." [] synonym: "[H]C(I)(I)I" RELATED SMILES [ChEBI:] synonym: "carbon triiodide" RELATED [ChemIDplus:] synonym: "CHI3" RELATED [IUPAC:] synonym: "CHI3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CHI3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKJPEAGHQZHRQV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "iodoform" EXACT IUPAC_NAME [IUPAC:] synonym: "Jodoform" RELATED [NIST Chemistry WebBook:] synonym: "triiodomethane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:75-47-8 "CAS Registry Number" xref: KEGG DRUG:D01910 "KEGG DRUG" xref: NIST Chemistry WebBook:75-47-8 "CAS Registry Number" is_a: CHEBI:39284 ! iodomethanes [Term] id: CHEBI:37759 name: hydridoborate(2-) synonym: "[B--][H]" RELATED SMILES [ChEBI:] synonym: "[BH](2-)" RELATED [ChEBI:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "BH(2-)" RELATED [IUPAC:] synonym: "boranediide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoborate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2059822 "Gmelin Registry Number" is_a: CHEBI:33588 ! boron hydride [Term] id: CHEBI:37760 name: alkali metal hydride is_a: CHEBI:33296 ! alkali metal molecular entity is_a: CHEBI:37761 ! metal hydride [Term] id: CHEBI:37761 name: metal hydride is_a: CHEBI:33242 ! inorganic hydride [Term] id: CHEBI:37762 name: alkaline earth hydride is_a: CHEBI:37761 ! metal hydride [Term] id: CHEBI:37763 name: elemental silicon is_a: CHEBI:26677 ! silicon molecular entity [Term] id: CHEBI:37764 name: bromine oxide synonym: "bromine oxides" RELATED [ChEBI:] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:37749 ! halogen oxide [Term] id: CHEBI:37765 name: halohalide is_a: CHEBI:24471 ! halogen molecular entity [Term] id: CHEBI:37766 name: azinic acid def: "A nitrogen oxoacid that has formula H3NO2." [] synonym: "[H][N+]([H])(O)[O-]" RELATED SMILES [ChEBI:] synonym: "azinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3NO2" RELATED FORMULA [ChEBI:] synonym: "hydroxyazane oxide" RELATED [ChEBI:] synonym: "InChI=1/H3NO2/c2-1-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WIGBIRJTZOHFID-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "NH2(O)(OH)" RELATED [IUPAC:] is_a: CHEBI:33455 ! nitrogen oxoacid [Term] id: CHEBI:37767 name: elemental tin is_a: CHEBI:27008 ! tin molecular entity [Term] id: CHEBI:37768 name: azonoyl group is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:37769 ! azonic acid [Term] id: CHEBI:37769 name: azonic acid def: "A nitrogen oxoacid that has formula H3NO3." [] synonym: "[H][N+](O)(O)[O-]" RELATED SMILES [ChEBI:] synonym: "azonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyazane oxide" RELATED [ChEBI:] synonym: "H3NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3NO3/c2-1(3)4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=LUCMUCKPKZWJHC-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "NH(O)(OH)2" RELATED [IUPAC:] is_a: CHEBI:33455 ! nitrogen oxoacid [Term] id: CHEBI:37771 name: tungsten hexachloride def: "A tungsten coordination entity that has formula Cl6W." [] synonym: "[WCl6]" RELATED [MolBase:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "hexachloridotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungsten" RELATED [ChemIDplus:] synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+6/p-6/f6Cl.W/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXUAIFQMJJFB-BVKAQSPKCF" RELATED InChIKey [ChEBI:] synonym: "tungsten hexachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(6+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(VI) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "WCl6" RELATED [IUPAC:] synonym: "wolfram hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "Wolframhexachlorid" RELATED [ChEBI:] xref: ChemIDplus:13283-01-7 "CAS Registry Number" xref: Gmelin:2883 "Gmelin Registry Number" xref: MolBase:310 "MolBase" xref: NIST Chemistry WebBook:13283-01-7 "CAS Registry Number" is_a: CHEBI:35233 ! tungsten coordination entity [Term] id: CHEBI:37772 name: nonaoxidotrimolybdenum def: "A molybdenum oxide that has formula Mo3O9." [] synonym: "[Mo3O6(mu-O)3]" RELATED [ChEBI:] synonym: "[Mo3O9]" RELATED [ChEBI:] synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/3Mo.9O" RELATED InChI [ChEBI:] synonym: "InChIKey=PTUMCTKUEJBCQN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] synonym: "O=[Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "trimolybdenum nonaoxide" RELATED [NIST Chemistry WebBook:] xref: Gmelin:102390 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12163-83-6 "CAS Registry Number" is_a: CHEBI:37775 ! molybdenum oxide [Term] id: CHEBI:37773 name: organic phosphoramidate synonym: "organic phosphoramidates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate [Term] id: CHEBI:37774 name: cyclo-nonaoxidotrimolybdate(2-) def: "A molybdenum oxide that has formula Mo3O9." [] synonym: "[Mo3O6(mu-O)3](2-)" RELATED [ChEBI:] synonym: "[Mo3O9](2-)" RELATED [ChEBI:] synonym: "[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/3Mo.9O/q;;;;;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XANKEDIWVADWTG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] xref: Gmelin:2426764 "Gmelin Registry Number" is_a: CHEBI:33660 ! inorganic aromatic compound is_a: CHEBI:37775 ! molybdenum oxide [Term] id: CHEBI:37775 name: molybdenum oxide synonym: "molybdenum oxides" RELATED [ChEBI:] is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:37776 name: cyclo-nonaoxidotrimolybdate(1-) def: "A molybdenum oxide that has formula Mo3O9." [] synonym: "[Mo3O6(mu-O)3](-)" RELATED [ChEBI:] synonym: "[Mo3O9](-)" RELATED [ChEBI:] synonym: "[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/3Mo.9O/q;;;;;;;;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCNIBHSUPLESHF-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] xref: Gmelin:2426765 "Gmelin Registry Number" is_a: CHEBI:33660 ! inorganic aromatic compound is_a: CHEBI:37775 ! molybdenum oxide [Term] id: CHEBI:37777 name: cimigenol def: "A triterpenoid that has formula C30H48O5." [] synonym: "(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2" RELATED SMILES [ChEBI:] synonym: "C30H48O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNBHUROFMYCHGI-IEUUZZHOBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1356354 "Beilstein Registry Number" is_a: CHEBI:36615 ! triterpenoid relationship: has_parent_hydride CHEBI:37778 ! cycloartane [Term] id: CHEBI:37778 name: cycloartane synonym: "4,4,14-trimethyl-9,19-cyclo-5alpha,9beta-cholestane" RELATED [JCBN:] synonym: "9,19-Cyclolanostane" RELATED [ChemIDplus:] synonym: "9beta,19-cyclolanostane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "Cycloorthane" RELATED [ChemIDplus:] synonym: "InChI=1/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSLYZLYLUUIFGZ-JRUDBKCSBV" RELATED InChIKey [ChEBI:] xref: Beilstein:3207210 "Beilstein Registry Number" xref: Beilstein:3207211 "Beilstein Registry Number" xref: ChemIDplus:511-64-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:20265 ! lanostane [Term] id: CHEBI:37779 name: cimicifoetiside A def: "A cimicifoetiside that has formula C37H58O10." [] synonym: "(23R,24S)-15alpha,25-dihydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2" RELATED SMILES [ChEBI:] synonym: "C37H58O10" RELATED FORMULA [ChEBI:] synonym: "cimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" RELATED [ChEBI:] synonym: "InChI=1/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGLQSEIGKREACI-VYWUFNEXBI" RELATED InChIKey [ChEBI:] is_a: CHEBI:37781 ! cimicifoetiside [Term] id: CHEBI:37780 name: cimicifoetiside B def: "A cimicifoetiside that has formula C39H60O11." [] synonym: "(23R,24S)-25-acetoxy-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside" RELATED [ChEBI:] synonym: "(23R,24S)-3beta-(2-O-acetyl-alpha-L-arabinopyranosyloxy)-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-25-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "25-O-acetylcimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2" RELATED SMILES [ChEBI:] synonym: "C39H60O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEEGQLBLXWGMCY-HNGFUVDTBL" RELATED InChIKey [ChEBI:] is_a: CHEBI:37781 ! cimicifoetiside [Term] id: CHEBI:37781 name: cimicifoetiside synonym: "cimicifoetiside" EXACT [ChEBI:] synonym: "cimicifoetisides" RELATED [ChEBI:] is_a: CHEBI:37782 ! alpha-L-arabinopyranoside relationship: has_functional_parent CHEBI:37777 ! cimigenol [Term] id: CHEBI:37782 name: alpha-L-arabinopyranoside synonym: "alpha-L-arabinopyranoside" EXACT [ChEBI:] synonym: "alpha-L-arabinopyranosides" RELATED [ChEBI:] is_a: CHEBI:35376 ! alpha-L-arabinoside [Term] id: CHEBI:37783 name: organosulfinic acid def: "Organic derivatives of sulfinic acid in which the sulfino group is linked directly to carbon." [] synonym: "organosulfinic acid" EXACT [ChEBI:] synonym: "organosulfinic acids" RELATED [ChEBI:] synonym: "OS([*])=O" RELATED SMILES [ChEBI:] synonym: "sulfinic acids" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:37784 ! sulfinic acid derivative [Term] id: CHEBI:37784 name: sulfinic acid derivative synonym: "derivatives of sulfinic acid" RELATED [ChEBI:] synonym: "sulfinic acid derivative" EXACT [ChEBI:] synonym: "sulfinic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:29213 ! sulfinic acid [Term] id: CHEBI:37785 name: organosulfinate is_a: CHEBI:37784 ! sulfinic acid derivative relationship: has_functional_parent CHEBI:9341 ! sulfinate [Term] id: CHEBI:37786 name: acyclic phosphorus acid anhydride synonym: "acyclic phosphorus acid anhydrides" RELATED [ChEBI:] is_a: CHEBI:36608 ! acyclic acid anhydride [Term] id: CHEBI:37787 name: acyclic mixed acid anhydride synonym: "acyclic mixed acid anhydrides" RELATED [ChEBI:] is_a: CHEBI:36608 ! acyclic acid anhydride [Term] id: CHEBI:37788 name: O(4)-phospho-L-tyrosine alt_id: CHEBI:21991 alt_id: CHEBI:8171 def: "L-Tyrosine phosphorylated at the phenolic hydroxy group." [] synonym: "C9H12NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1/f/h11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=DCWXELXMIBXGTH-LERKPKQADP" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O(4)-phosphono-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphonotyrosine" RELATED [KEGG COMPOUND:] synonym: "Phosphotyrosine" RELATED [KEGG COMPOUND:] synonym: "tyrosine phosphate" RELATED [ChEBI:] xref: ChemIDplus:21820-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C06501 "KEGG COMPOUND" is_a: CHEBI:21968 ! O-phosphoamino acid relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:37789 name: inorganic phosphonate synonym: "inorganic phosphonates" RELATED [ChEBI:] is_a: CHEBI:26066 ! phosphonate [Term] id: CHEBI:37790 name: undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine]n alt_id: CHEBI:10152 alt_id: CHEBI:13523 alt_id: CHEBI:13524 is_a: CHEBI:28407 ! (N-acetyl-D-glucosaminyl-N-acetyl-3-O-pentapeptidylmuramoyl)ndiphosphoundecaprenol [Term] id: CHEBI:37791 name: nonaoxidotritungsten def: "A tungsten oxide that has formula O9W3." [] synonym: "(WO3)3" RELATED [NIST Chemistry WebBook:] synonym: "[W3O6(mu-O)3]" RELATED [ChEBI:] synonym: "[W3O9]" RELATED [ChEBI:] synonym: "cyclo-tri-mu-oxido-tris(dioxidotungsten)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/9O.3W" RELATED InChI [ChEBI:] synonym: "InChIKey=QGLKJKCYBOYXKC-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "O9W3" RELATED FORMULA [ChEBI:] synonym: "O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "tritungsten nonaoxide" RELATED [NIST Chemistry WebBook:] synonym: "tungsten oxide" RELATED [NIST Chemistry WebBook:] synonym: "W3O9" RELATED [NIST Chemistry WebBook:] xref: Gmelin:534255 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12165-37-6 "CAS Registry Number" is_a: CHEBI:37799 ! tungsten oxide [Term] id: CHEBI:37792 name: cyclo-nonaoxidotritungstate(2-) def: "A tungsten oxide that has formula O9W3." [] synonym: "[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "[W3O6(mu-O)3](2-)" RELATED [ChEBI:] synonym: "[W3O9](2-)" RELATED [ChEBI:] synonym: "cyclo-tri-mu-oxido-tris(dioxidotungstate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/9O.3W/q;;;;;;;2*-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=VFMOOLNNPFTQBN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "O9W3" RELATED FORMULA [ChEBI:] xref: Gmelin:2426763 "Gmelin Registry Number" is_a: CHEBI:33660 ! inorganic aromatic compound is_a: CHEBI:37799 ! tungsten oxide [Term] id: CHEBI:37793 name: amino sulfonic acid def: "An organosulfonic acid containing one or more amino groups." [] synonym: "amino sulfonic acids" RELATED [ChEBI:] synonym: "aminosulfonic acid" RELATED [ChEBI:] synonym: "aminosulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid [Term] id: CHEBI:37794 name: aminosulfinic acid def: "Organosulfinic acids containing one or more amino groups." [] synonym: "aminosulfinic acid" EXACT [ChEBI:] synonym: "aminosulfinic acids" RELATED [ChEBI:] is_a: CHEBI:37783 ! organosulfinic acid [Term] id: CHEBI:37795 name: cyclo-nonaoxidotritungstate(1-) def: "A tungsten oxide that has formula O9W3." [] synonym: "[O-][W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "[W3O6(mu-O)3](-)" RELATED [ChEBI:] synonym: "[W3O9](-)" RELATED [ChEBI:] synonym: "cyclo-tri-mu-oxido-tris(dioxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/9O.3W/q;;;;;;;;-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=RWZRYWXQDNSIGR-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O9W3" RELATED FORMULA [ChEBI:] xref: Gmelin:2234376 "Gmelin Registry Number" is_a: CHEBI:33660 ! inorganic aromatic compound is_a: CHEBI:37799 ! tungsten oxide [Term] id: CHEBI:37798 name: cyclic phosphorus acid anhydride synonym: "cyclic phosphorus acid anhydrides" RELATED [ChEBI:] is_a: CHEBI:36607 ! cyclic acid anhydride [Term] id: CHEBI:37799 name: tungsten oxide is_a: CHEBI:33742 ! tungsten molecular entity [Term] id: CHEBI:37800 name: hexachlorotungstate(1-) def: "A tungsten coordination entity that has formula Cl6W." [] synonym: "[WCl6](-)" RELATED [IUPAC:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W-](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "hexachloridotungstate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungstate(1-)" EXACT [IUPAC:] synonym: "hexachlorotungstate(V)" RELATED [IUPAC:] synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+5/p-6/f6Cl.W/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BNKXHWMTBDINCU-BVKAQSPKCM" RELATED InChIKey [ChEBI:] synonym: "WCl6(-)" RELATED [IUPAC:] xref: Gmelin:325639 "Gmelin Registry Number" is_a: CHEBI:35233 ! tungsten coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:37801 name: hexachlorotungstate(2-) def: "A tungsten coordination entity that has formula Cl6W." [] synonym: "[WCl6](2-)" RELATED [MolBase:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "hexachloridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridotungstate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungstate(2-)" EXACT [IUPAC:] synonym: "hexachlorotungstate(IV)" RELATED [IUPAC:] synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+4/p-6/f6Cl.W/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=TUFDJFCAYMBBNV-BVKAQSPKCV" RELATED InChIKey [ChEBI:] synonym: "WCl6(2-)" RELATED [IUPAC:] xref: Gmelin:325640 "Gmelin Registry Number" xref: MolBase:1582 "MolBase" is_a: CHEBI:35233 ! tungsten coordination entity is_a: CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:37802 name: thallium-203 def: "The stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium." [] synonym: "(203)81Tl" RELATED [IUPAC:] synonym: "(203)Tl" RELATED [IUPAC:] synonym: "[203Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-BJUDXGSMEE" RELATED InChIKey [ChEBI:] synonym: "thallium, isotope of mass 203" RELATED [ChemIDplus:] synonym: "thallium-203" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14280-48-9 "CAS Registry Number" is_a: CHEBI:30440 ! thallium [Term] id: CHEBI:37803 name: thallium-205 def: "The stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium." [] synonym: "(205)81Tl" RELATED [IUPAC:] synonym: "(205)Tl" RELATED [IUPAC:] synonym: "[205Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-OUBTZVSYEM" RELATED InChIKey [ChEBI:] synonym: "thallium, isotope of mass 205" RELATED [ChemIDplus:] synonym: "thallium-205" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14280-49-0 "CAS Registry Number" xref: Gmelin:557319 "Gmelin Registry Number" is_a: CHEBI:30440 ! thallium [Term] id: CHEBI:37804 name: thallium-201 def: "The radioactive isotope of thallium with relative atomic mass 200.9708 and half-life of 72.912 hours." [] synonym: "(201)81Tl" RELATED [IUPAC:] synonym: "(201)Tl" RELATED [IUPAC:] synonym: "[201Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-OIOBTWANEH" RELATED InChIKey [ChEBI:] synonym: "thallium, isotope of mass 201" RELATED [ChemIDplus:] synonym: "thallium-201" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] xref: ChemIDplus:15064-65-0 "CAS Registry Number" is_a: CHEBI:30440 ! thallium [Term] id: CHEBI:37805 name: thallium-199 def: "The radioactive isotope of thallium with relative atomic mass 198.9698 and half-life of 7.42 hours." [] synonym: "(199)81Tl" RELATED [IUPAC:] synonym: "(199)Tl" RELATED [IUPAC:] synonym: "[199Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/i1-5" RELATED InChI [ChEBI:] synonym: "InChIKey=BKVIYDNLLOSFOA-FTXFMUIAEI" RELATED InChIKey [ChEBI:] synonym: "thallium, isotope of mass 199" RELATED [ChemIDplus:] synonym: "thallium-199" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] xref: ChemIDplus:15064-66-1 "CAS Registry Number" xref: Gmelin:1491863 "Gmelin Registry Number" is_a: CHEBI:30440 ! thallium [Term] id: CHEBI:37806 name: penicillanic acid alt_id: CHEBI:281054 def: "A member of the penicillanic acids that has formula C8H11NO3S." [] synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2" RELATED SMILES [ChEBI:] synonym: "C8H11NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RBKMMJSQKNKNEV-XUSGLBLMDY" RELATED InChIKey [ChEBI:] synonym: "penicillanic acid" EXACT [ChemIDplus:] xref: Beilstein:4677775 "Beilstein Registry Number" xref: ChemIDplus:87-53-6 "CAS Registry Number" is_a: CHEBI:25865 ! penicillanic acids [Term] id: CHEBI:37807 name: ethyl group alt_id: CHEBI:23992 alt_id: CHEBI:23993 alt_id: CHEBI:42374 synonym: "-C2H5" RELATED [ChEBI:] synonym: "-CH2-CH3" RELATED [IUPAC:] synonym: "-Et" RELATED [IUPAC:] synonym: "C2H5" RELATED FORMULA [ChEBI:] synonym: "CH3-CH2-" RELATED [IUPAC:] synonym: "ethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHYL GROUP" EXACT [PDBeChem:] xref: PDBeChem:ETH "PDBeChem" is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:42266 ! ethane [Term] id: CHEBI:37808 name: butane alt_id: CHEBI:22945 alt_id: CHEBI:25462 alt_id: CHEBI:322085 alt_id: CHEBI:44430 def: "An alkane that has formula C4H10." [] synonym: "butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10" RELATED FORMULA [ChEBI:] synonym: "CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IJDNQMDRQITEOD-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "n-Butan" RELATED [ChEBI:] synonym: "N-BUTANE" RELATED [PDBeChem:] synonym: "n-butane" RELATED [NIST Chemistry WebBook:] synonym: "n-C4H10" RELATED [NIST Chemistry WebBook:] xref: Beilstein:969129 "Beilstein Registry Number" xref: ChemIDplus:106-97-8 "CAS Registry Number" xref: Gmelin:1148 "Gmelin Registry Number" xref: NIST Chemistry WebBook:106-97-8 "CAS Registry Number" xref: PDBeChem:NBU "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:37809 name: trans-dec-3-enoic acid def: "A decenoic acid that has formula C10H18O2." [] synonym: "(3E)-dec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-Decenoic acid" RELATED [ChemIDplus:] synonym: "C10H18O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPVUNKGURQKKKX-LDAQOKDMDS" RELATED InChIKey [ChEBI:] xref: Beilstein:1722688 "Beilstein Registry Number" xref: ChemIDplus:53678-20-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01030030 "LIPID MAPS instance" is_a: CHEBI:36003 ! decenoic acid [Term] id: CHEBI:37810 name: octadecatetraenoic acid synonym: "octadecatetraenoic acid" EXACT [ChEBI:] synonym: "octadecatetraenoic acids" RELATED [ChEBI:] is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:37811 name: D-threo-L-galacto-octose def: "An aldooctose that has formula C8H16O8." [] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "C8H16O8" RELATED FORMULA [ChEBI:] synonym: "D-threo-L-galacto-octose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2/t3-,4-,5+,6+,7+,8+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEPAXLPHESYSJU-LVTNRUAJBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1727766 "Beilstein Registry Number" is_a: CHEBI:33919 ! aldooctose [Term] id: CHEBI:37812 name: dialkylglycerol synonym: "dialkylglycerols" RELATED [ChEBI:] is_a: CHEBI:35741 ! glycerolipid [Term] id: CHEBI:37813 name: (oxaloamino)benzoic acid synonym: "(oxaloamino)benzoic acid" EXACT [ChEBI:] synonym: "(oxaloamino)benzoic acids" RELATED [ChEBI:] is_a: CHEBI:36145 ! oxo dicarboxylic acid [Term] id: CHEBI:37814 name: dialkylglycerophosphoethanolamine synonym: "dialkylglycerophosphoethanolamines" RELATED [ChEBI:] is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:37815 name: cyclooctyne def: "A cycloalkyne that has formula C8H12." [] synonym: "C1CCCC#CCC1" RELATED SMILES [ChEBI:] synonym: "C8H12" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "cyclooctyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPWOOKQUDFIEIX-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1209275 "Beilstein Registry Number" xref: ChemIDplus:1781-78-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1781-78-8 "CAS Registry Number" is_a: CHEBI:33648 ! cycloalkyne [Term] id: CHEBI:37816 name: cyclononyne def: "A cycloalkyne that has formula C9H14." [] synonym: "C1CCCC#CCCC1" RELATED SMILES [ChEBI:] synonym: "C9H14" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "cyclononyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXUICIMSUQBFMI-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1920441 "Beilstein Registry Number" xref: ChemIDplus:6573-52-0 "CAS Registry Number" xref: NIST Chemistry WebBook:6573-52-0 "CAS Registry Number" is_a: CHEBI:33648 ! cycloalkyne [Term] id: CHEBI:37817 name: cyclodecyne def: "A cycloalkyne that has formula C10H16." [] synonym: "C10H16" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCC#CCCC1" RELATED SMILES [ChEBI:] synonym: "cyclodecyne" EXACT [ChEBI:] synonym: "InChI=1/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGMJEAAFHCTKBY-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:2203338 "Beilstein Registry Number" xref: ChemIDplus:3022-41-1 "CAS Registry Number" xref: NIST Chemistry WebBook:3022-41-1 "CAS Registry Number" is_a: CHEBI:33648 ! cycloalkyne [Term] id: CHEBI:37818 name: cycloundecyne def: "A cycloalkyne that has formula C11H18." [] synonym: "C11H18" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCC#CCCCC1" RELATED SMILES [ChEBI:] synonym: "cycloundecyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C11H18/c1-2-4-6-8-10-11-9-7-5-3-1/h1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PJIYBBSKJDMKBC-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:2346592 "Beilstein Registry Number" xref: ChemIDplus:702-32-9 "CAS Registry Number" xref: NIST Chemistry WebBook:702-32-9 "CAS Registry Number" is_a: CHEBI:33648 ! cycloalkyne [Term] id: CHEBI:37819 name: cyclododecyne def: "A cycloalkyne that has formula C12H20." [] synonym: "C12H20" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCCC#CCCCC1" RELATED SMILES [ChEBI:] synonym: "cyclododecyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BYDOJAHKOHCERE-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:1850994 "Beilstein Registry Number" xref: ChemIDplus:1129-90-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1129-90-4 "CAS Registry Number" is_a: CHEBI:33648 ! cycloalkyne [Term] id: CHEBI:37820 name: buta-1,3-diyne def: "An alkadiyne that has formula C4H2." [] synonym: "1,3-Butadiyne" RELATED [ChemIDplus:] synonym: "Biacetylene" RELATED [NIST Chemistry WebBook:] synonym: "Biethynyl" RELATED [NIST Chemistry WebBook:] synonym: "buta-1,3-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "Butadiyne" RELATED [NIST Chemistry WebBook:] synonym: "C#CC#C" RELATED SMILES [ChEBI:] synonym: "C4H2" RELATED FORMULA [ChemIDplus:] synonym: "Diacetylene" RELATED [NIST Chemistry WebBook:] synonym: "HC#CC#CH" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H2/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCSWKVOHICRDD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1236317 "Beilstein Registry Number" xref: ChemIDplus:460-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:460-12-8 "CAS Registry Number" is_a: CHEBI:33651 ! alkadiyne [Term] id: CHEBI:37821 name: hexa-1,5-diyne def: "An alkadiyne that has formula C6H6." [] synonym: "1,5-Hexadiyne" RELATED [ChemIDplus:] synonym: "Bipropargyl" RELATED [ChemIDplus:] synonym: "C#CCCC#C" RELATED SMILES [ChEBI:] synonym: "C6H6" RELATED FORMULA [ChemIDplus:] synonym: "Dipropargyl" RELATED [ChemIDplus:] synonym: "HC#CCH2CH2C#CH" RELATED [NIST Chemistry WebBook:] synonym: "hexa-1,5-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFIBSNDOVCWPBL-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:505961 "Beilstein Registry Number" xref: ChemIDplus:628-16-0 "CAS Registry Number" xref: NIST Chemistry WebBook:628-16-0 "CAS Registry Number" is_a: CHEBI:33651 ! alkadiyne [Term] id: CHEBI:37822 name: dodeca-2,10-diyne def: "An alkadiyne that has formula C12H18." [] synonym: "2,10-Dodecadiyne" RELATED [ChemIDplus:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "CC#CCCCCCCC#CC" RELATED SMILES [ChEBI:] synonym: "dodeca-2,10-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CNMHMGNWEVHOCK-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:31699-38-4 "CAS Registry Number" xref: NIST Chemistry WebBook:31699-38-4 "CAS Registry Number" is_a: CHEBI:33651 ! alkadiyne [Term] id: CHEBI:37823 name: deca-1,9-diyne def: "An alkadiyne that has formula C10H14." [] synonym: "1,9-Decadiyne" RELATED [ChemIDplus:] synonym: "C#CCCCCCCC#C" RELATED SMILES [ChEBI:] synonym: "C10H14" RELATED FORMULA [ChemIDplus:] synonym: "deca-1,9-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ILVDYAGPHFWNQI-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:1734594 "Beilstein Registry Number" xref: ChemIDplus:1720-38-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1720-38-3 "CAS Registry Number" is_a: CHEBI:33651 ! alkadiyne [Term] id: CHEBI:37824 name: 3-chloro-p-toluidine def: "A chloroaniline that has formula C7H8ClN." [] synonym: "1-Amino-3-chloro-4-methylbenzene" RELATED [ChemIDplus:] synonym: "2-Chloro-4-aminotoluene" RELATED [ChemIDplus:] synonym: "3-chloro-4-methylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-4-methylbenzenamine" RELATED [ChemIDplus:] synonym: "3-Chloro-4-methylphenylamine" RELATED [ChemIDplus:] synonym: "C7H8ClN" RELATED FORMULA [ChemIDplus:] synonym: "Cc1ccc(N)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQKFYFNZSHWXAW-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:636511 "Beilstein Registry Number" xref: ChemIDplus:95-74-9 "CAS Registry Number" xref: NIST Chemistry WebBook:95-74-9 "CAS Registry Number" is_a: CHEBI:23130 ! chloroaniline relationship: has_functional_parent CHEBI:37825 ! p-toluidine relationship: has_role CHEBI:33289 ! avicide [Term] id: CHEBI:37825 name: p-toluidine alt_id: CHEBI:190106 def: "An aminotoluene that has formula C7H9N." [] synonym: "4-Aminotoluene" RELATED [ChemIDplus:] synonym: "4-methylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylbenzenamine" RELATED [ChEBI:] synonym: "4-Toluidine" RELATED [ChemIDplus:] synonym: "C7H9N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZXMPPFPUUCRFN-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "p-Methylbenzenamine" RELATED [ChemIDplus:] synonym: "p-Tolylamine" RELATED [ChEBI:] xref: Beilstein:471281 "Beilstein Registry Number" xref: ChemIDplus:106-49-0 "CAS Registry Number" xref: NIST Chemistry WebBook:106-49-0 "CAS Registry Number" is_a: CHEBI:22531 ! aminotoluene [Term] id: CHEBI:37826 name: sulfuric acid derivative synonym: "sulfuric acid derivative" EXACT [ChEBI:] synonym: "sulfuric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:26836 ! sulfuric acid [Term] id: CHEBI:37827 name: thiosulfuric acid derivative synonym: "thiosulfuric acid derivatives" RELATED [ChEBI:] is_a: CHEBI:33424 ! sulfur oxoacid derivative [Term] id: CHEBI:37828 name: benzenesulfinamidine def: "A sulfinamidine that has formula C6H8N2S." [] synonym: "benzenesulfinimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)/f/h7H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ANLJRIKAGKTCET-KDOJDUBTCE" RELATED InChIKey [ChEBI:] synonym: "NS(=N)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:6382590 "Beilstein Registry Number" is_a: CHEBI:35360 ! sulfinamidine relationship: has_functional_parent CHEBI:32404 ! benzenesulfinic acid [Term] id: CHEBI:37829 name: benzonitrile oxide def: "A nitrile oxide that has formula C7H5NO." [] synonym: "(benzylidyneammoniumyl)oxidanide" RELATED [IUPAC:] synonym: "benzonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzonitrile, N-oxide" RELATED [ChemIDplus:] synonym: "benzylidyne(oxo)-lambda(5)-azane" RELATED [IUPAC:] synonym: "C7H5NO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C7H5NO/c9-8-6-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUNPTMGXSSDZHZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "O=N#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylnitrile oxide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:109945 "Beilstein Registry Number" xref: ChemIDplus:873-67-6 "CAS Registry Number" xref: NIST Chemistry WebBook:873-67-6 "CAS Registry Number" is_a: CHEBI:47838 ! nitrile oxide relationship: has_functional_parent CHEBI:27991 ! benzonitrile [Term] id: CHEBI:37830 name: pentane alt_id: CHEBI:116900 alt_id: CHEBI:25888 alt_id: CHEBI:25889 alt_id: CHEBI:43771 def: "An alkane that has formula C5H12." [] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]3-CH3" RELATED [IUPAC:] synonym: "InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OFBQJSOFQDEBGM-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "n-pentane" RELATED [NIST Chemistry WebBook:] synonym: "Pentan" RELATED [NIST Chemistry WebBook:] synonym: "PENTANE" EXACT [PDBeChem:] synonym: "pentane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:969132 "Beilstein Registry Number" xref: ChemIDplus:109-66-0 "CAS Registry Number" xref: Gmelin:1766 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-66-0 "CAS Registry Number" xref: PDBeChem:LNK "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:37831 name: N,N',P,P-tetraphenylphosphinimidic amide def: "A phosphinamidine that has formula C24H21N2P." [] synonym: "C24H21N2P" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C24H21N2P/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-22-15-7-2-8-16-22/h1-20,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=WRDXCFNVTFJMDS-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "N,N',P,P-tetraphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3104391 "Beilstein Registry Number" xref: ChemIDplus:17985-98-7 "CAS Registry Number" is_a: CHEBI:35361 ! phosphinamidine relationship: has_functional_parent CHEBI:37833 ! P,P-diphenylphosphinimidic amide [Term] id: CHEBI:37832 name: diphenylphosphinic acid def: "A phosphinic acid that has formula C12H11O2P." [] synonym: "C12H11O2P" RELATED FORMULA [ChemIDplus:] synonym: "diphenylphosphinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxydiphenylphosphine oxide" RELATED [ChemIDplus:] synonym: "InChI=1/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=BEQVQKJCLJBTKZ-NDKGDYFDCI" RELATED InChIKey [ChEBI:] synonym: "OP(=O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2804567 "Beilstein Registry Number" xref: ChemIDplus:1707-03-5 "CAS Registry Number" is_a: CHEBI:26044 ! phosphinic acids [Term] id: CHEBI:37833 name: P,P-diphenylphosphinimidic amide synonym: "C12H13N2P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H13N2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,13,14)/f/h13H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SCTLOBNXCWHAJH-XHNVSEPUCA" RELATED InChIKey [ChEBI:] synonym: "NP(=N)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "P,P-diphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3050112 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37832 ! diphenylphosphinic acid [Term] id: CHEBI:37834 name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene def: "An alkatetraene that has formula C20H34." [] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=GATCEMOYCMSXRC-BSEOOTKBBC" RELATED InChIKey [ChEBI:] xref: Beilstein:9499933 "Beilstein Registry Number" is_a: CHEBI:37835 ! alkatetraene [Term] id: CHEBI:37835 name: alkatetraene def: "Acyclic branched or unbranched hydrocarbons having four carbon-carbon double bonds." [] synonym: "alkatetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatetraenes" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatetraenes" RELATED [ChEBI:] is_a: CHEBI:33645 ! acyclic olefin [Term] id: CHEBI:37837 name: 2-naphthylacetic acid alt_id: CHEBI:190246 alt_id: CHEBI:35630 alt_id: CHEBI:37836 def: "A naphthylacetic acid that has formula C12H10O2." [] synonym: "2-(2-Naphthyl)acetic acid" RELATED [ChemIDplus:] synonym: "2-Naphthaleneacetic acid" RELATED [ChemIDplus:] synonym: "beta-Naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-Naphthylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIBOGIYPPWLDTI-NDKGDYFDCX" RELATED InChIKey [ChEBI:] synonym: "naphthalen-2-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:972039 "Beilstein Registry Number" xref: ChemIDplus:581-96-4 "CAS Registry Number" xref: Gmelin:185326 "Gmelin Registry Number" xref: NIST Chemistry WebBook:581-96-4 "CAS Registry Number" is_a: CHEBI:35629 ! naphthylacetic acid [Term] id: CHEBI:37838 name: carboacyl group def: "A carboacyl group is a group formed by loss of at least one OH from the carboxy group of a carboxylic acid." [] synonym: "carboacyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acyl groups" RELATED [IUPAC:] is_a: CHEBI:22221 ! acyl group relationship: is_substituent_group_from CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:37839 name: heterocyclyl sulfate synonym: "heterocyclyl sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester [Term] id: CHEBI:37840 name: hydroxyflavone sulfate synonym: "hydroxyflavone sulfates" RELATED [ChEBI:] is_a: CHEBI:37839 ! heterocyclyl sulfate relationship: has_functional_parent CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:37841 name: isoprenoid phosphate synonym: "isoprenoid phosphates" RELATED [ChEBI:] is_a: CHEBI:16247 ! phospholipid [Term] id: CHEBI:37842 name: 5-chloroindole-3-acetic acid alt_id: CHEBI:235425 def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." [] synonym: "(5-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "5-Cl-IAA" RELATED [ChemIDplus:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEIRLSDFVXNFGG-NDKGDYFDCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2ccc(Cl)cc12" RELATED SMILES [ChEBI:] xref: Beilstein:169652 "Beilstein Registry Number" xref: ChemIDplus:1912-45-4 "CAS Registry Number" is_a: CHEBI:37843 ! chloroindole-3-acetic acid [Term] id: CHEBI:37843 name: chloroindole-3-acetic acid synonym: "(chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "chloroindole-3-acetic acids" RELATED [ChEBI:] is_a: CHEBI:24803 ! indole-3-acetic acids is_a: CHEBI:52508 ! chloroindole [Term] id: CHEBI:37844 name: 7-chloroindole-3-acetic acid alt_id: CHEBI:235410 def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." [] synonym: "(7-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFOAZUXPPBRTBS-NDKGDYFDCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] xref: Beilstein:155956 "Beilstein Registry Number" xref: ChemIDplus:1912-41-0 "CAS Registry Number" is_a: CHEBI:37843 ! chloroindole-3-acetic acid [Term] id: CHEBI:37845 name: growth hormone def: "A hormone that specifically regulates growth." [] synonym: "growth hormones" RELATED [ChEBI:] synonym: "Wachstumshormon" RELATED [ChEBI:] is_a: CHEBI:24621 ! hormone [Term] id: CHEBI:37846 name: imidazo[1,2-a]pyrazine alt_id: CHEBI:203902 def: "An imidazopyrazine that has formula 6H5N3." [] synonym: "6H5N3" RELATED FORMULA [ChEBI:] synonym: "c1cn2ccnc2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBVAHHOKMIRXLP-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:606562 "Beilstein Registry Number" is_a: CHEBI:37847 ! imidazopyrazine is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:50893 ! azaarene [Term] id: CHEBI:37847 name: imidazopyrazine synonym: "imidazopyrazine" EXACT [ChEBI:] synonym: "imidazopyrazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:37848 name: plant growth hormone is_a: CHEBI:26158 ! phytohormone is_a: CHEBI:37845 ! growth hormone [Term] id: CHEBI:37850 name: decavanadate(6-) def: "A metal-oxygen cluster that has formula O28V10." [] synonym: "[O-][V]1234O[V]567([O-])O[V]89(=O)(O1)O[V]1%10([O-])(O2)[O]2[V]%11%12%13([O-])O[V]%14%15%16([O-])O[V]%17%18%19([O-])O[V]%20(=O)(O%14)(O%11)O[V]22(O3)([O]5%17)[O]4681[V](O%15)(O9)([O]7%18)([O]%10%12)[O]%13%16%19%202" RELATED SMILES [ChEBI:] synonym: "[V10O28](6-)" RELATED [ChEBI:] synonym: "DECAVANADATE" RELATED [PDBeChem:] synonym: "decavanadate(V)" RELATED [ChEBI:] synonym: "InChI=1/28O.10V/q;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OSBWBKHFRWKREF-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O28V10" RELATED FORMULA [ChEBI:] synonym: "octacosaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosaoxidodecavanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosaoxodecavanadate(V)" RELATED [IUPAC:] synonym: "tetradeca-mu-oxido-tetra-mu(3)-oxido-di-mu(6)-oxido-octaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:113195 "Gmelin Registry Number" xref: Gmelin:65002 "Gmelin Registry Number" xref: PDBeChem:DVT "PDBeChem" is_a: CHEBI:30528 ! vanadium oxoanion is_a: CHEBI:37896 ! metal-oxygen cluster [Term] id: CHEBI:37852 name: organoammonium sulfate salt synonym: "organoammonium sulfates" RELATED [ChEBI:] is_a: CHEBI:46850 ! organoammonium salt is_a: CHEBI:51337 ! organic sulfate salt [Term] id: CHEBI:37853 name: phosphate salt synonym: "phosphate salt" EXACT [ChEBI:] synonym: "phosphate salts" RELATED [ChEBI:] synonym: "Phosphatsalz" RELATED [ChEBI:] synonym: "Phosphatsalze" RELATED [ChEBI:] is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:37855 name: trivanadate(5-) def: "A vanadium oxoanion that has formula O10V3." [] synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[V3O10](5-)" RELATED [IUPAC:] synonym: "bis(tetraoxidovanadato)dioxidovanadate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "decaoxidotrivanadate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "decaoxidotrivanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/10O.3V/q;;;;;5*-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MYJCRULIKZOYEL-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O10V3" RELATED FORMULA [ChEBI:] synonym: "V3O10(5-)" RELATED [IUPAC:] xref: Gmelin:604296 "Gmelin Registry Number" is_a: CHEBI:30528 ! vanadium oxoanion [Term] id: CHEBI:37856 name: hexacarbonylvanadate(1-) def: "A vanadium coordination entity that has formula C6O6V." [] synonym: "[O]#C[V-](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "[V(CO)6](-)" RELATED [MolBase:] synonym: "C6O6V" RELATED FORMULA [ChEBI:] synonym: "hexacarbonylvanadate(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylvanadate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6CO.V/c6*1-2;/q;;;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJSYZIBSVYVNAP-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20644-87-5 "CAS Registry Number" xref: Gmelin:27710 "Gmelin Registry Number" xref: MolBase:407 "MolBase" xref: NIST Chemistry WebBook:20644-87-5 "CAS Registry Number" is_a: CHEBI:35166 ! vanadium coordination entity is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:37857 name: hexacarbonylvanadium def: "A vanadium coordination entity that has formula C6O6V." [] synonym: "[O]#C[V](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "[V(CO)6]" RELATED [MolBase:] synonym: "C6O6V" RELATED FORMULA [ChEBI:] synonym: "hexacarbonylvanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylvanadium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/6CO.V/c6*1-2;" RELATED InChI [ChEBI:] synonym: "InChIKey=BVSRFQDQORQURQ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "vanadium carbonyl" RELATED [ChemIDplus:] synonym: "vanadium hexacarbonyl" RELATED [ChEBI:] xref: ChemIDplus:20644-87-5 "CAS Registry Number" xref: Gmelin:3893 "Gmelin Registry Number" xref: MolBase:274 "MolBase" is_a: CHEBI:35166 ! vanadium coordination entity is_a: CHEBI:36604 ! metal carbonyl [Term] id: CHEBI:37858 name: sulfenic acid def: "A sulfur oxoacid that has formula H2OS." [] synonym: "[H]OS[H]" RELATED SMILES [ChEBI:] synonym: "[SH(OH)]" RELATED [IUPAC:] synonym: "H2OS" RELATED FORMULA [ChEBI:] synonym: "HSOH" RELATED [IUPAC:] synonym: "hydridohydroxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2OS/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=RVEZZJVBDQCTEF-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "sulfanol" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfenic acid" EXACT [IUPAC:] synonym: "Sulfensaeure" RELATED [ChEBI:] synonym: "sulphenic acid" RELATED [ChEBI:] xref: Gmelin:672 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: has_parent_hydride CHEBI:16136 ! hydrogen sulfide relationship: is_conjugate_acid_of CHEBI:37859 ! sulfenate [Term] id: CHEBI:37859 name: sulfenate def: "A sulfur oxoanion that has formula HOS." [] synonym: "[H]S[O-]" RELATED SMILES [ChEBI:] synonym: "[SHO](-)" RELATED [IUPAC:] synonym: "HOS" RELATED FORMULA [ChEBI:] synonym: "HSO(-)" RELATED [IUPAC:] synonym: "hydridooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2OS/c1-2/h1-2H/p-1/fHOS/h1h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVEZZJVBDQCTEF-MYRJKAHZCN" RELATED InChIKey [ChEBI:] synonym: "sulfanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfenate" EXACT [IUPAC:] xref: Gmelin:239436 "Gmelin Registry Number" is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_base_of CHEBI:37858 ! sulfenic acid [Term] id: CHEBI:37861 name: nucleotide-sugar sulfate synonym: "nucleotide-sugar sulfates" RELATED [ChEBI:] is_a: CHEBI:35724 ! carbohydrate sulfate [Term] id: CHEBI:37862 name: O-sulfoamino acid synonym: "O-sulfoamino acids" RELATED [ChEBI:] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester [Term] id: CHEBI:37863 name: chalcoperoxol is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:37864 name: thioperoxol synonym: "organic thiohydroperoxides" RELATED [ChEBI:] synonym: "thiohydroperoxides" RELATED [IUPAC:] synonym: "thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "thioperoxols" EXACT IUPAC_NAME [IUPAC:] synonym: "thioperoxols" RELATED [ChEBI:] is_a: CHEBI:37863 ! chalcoperoxol [Term] id: CHEBI:37865 name: OS-thioperoxol is_a: CHEBI:37864 ! thioperoxol [Term] id: CHEBI:37866 name: phenylsulfanol def: "A SO-thioperoxol that has formula C6H6OS." [] synonym: "benzene-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenesulfenic acid" RELATED [IUPAC:] synonym: "C6H6OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBADVBNRRHVIAO-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "OSc1ccccc1" RELATED SMILES [ChEBI:] synonym: "PhSOH" RELATED [IUPAC:] xref: Beilstein:1927368 "Beilstein Registry Number" xref: ChemIDplus:27610-20-4 "CAS Registry Number" xref: NIST Chemistry WebBook:27610-20-4 "CAS Registry Number" is_a: CHEBI:51334 ! SO-thioperoxol [Term] id: CHEBI:37867 name: aluminium tristearate def: "An aluminium salt that has formula C54H108AlO6." [] synonym: "[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "aluminium trioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aluminum stearate" RELATED [ChemIDplus:] synonym: "Aluminum(III) stearate" RELATED [ChemIDplus:] synonym: "C54H108AlO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3/f3C18H35O2.Al/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CEGOLXSVJUTHNZ-APEFGOCWCL" RELATED InChIKey [ChEBI:] synonym: "Octadecanoic acid, aluminum salt" RELATED [ChemIDplus:] xref: ChemIDplus:637-12-7 "CAS Registry Number" is_a: CHEBI:35510 ! aluminium salt relationship: has_part CHEBI:25629 ! stearate [Term] id: CHEBI:37868 name: octanol synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "n-octanol" RELATED [ChEBI:] synonym: "octanol" EXACT IUPAC_NAME [IUPAC:] synonym: "octyl alcohol" RELATED [ChEBI:] synonym: "Oktanol" RELATED [ChEBI:] synonym: "Oktylalkohol" RELATED [ChEBI:] xref: ChemIDplus:29063-28-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:17590 ! octane [Term] id: CHEBI:37869 name: octan-2-ol alt_id: CHEBI:545113 alt_id: CHEBI:615691 def: "An octanol that has formula C8H18O." [] synonym: "1-methyl-1-heptanol" RELATED [ChemIDplus:] synonym: "1-methylheptyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydroxyoctane" RELATED [NIST Chemistry WebBook:] synonym: "2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "2-octyl alcohol" RELATED [ChemIDplus:] synonym: "beta-octyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(C)O" RELATED SMILES [ChEBI:] synonym: "hexyl methyl carbinol" RELATED [ChemIDplus:] synonym: "hexylmethylcarbinol" RELATED [ChemIDplus:] synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWFXCIHNDVPSH-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "methyl hexyl carbinol" RELATED [ChemIDplus:] synonym: "methylhexylcarbinol" RELATED [ChemIDplus:] synonym: "n-octan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "s-octyl alcohol" RELATED [ChemIDplus:] synonym: "sec-caprylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "sec-octyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "secondary caprylic alcohol" RELATED [ChemIDplus:] xref: Beilstein:1719322 "Beilstein Registry Number" xref: ChemIDplus:123-96-6 "CAS Registry Number" xref: Gmelin:131016 "Gmelin Registry Number" xref: NIST Chemistry WebBook:123-96-6 "CAS Registry Number" is_a: CHEBI:37868 ! octanol [Term] id: CHEBI:37870 name: (2S)-octan-2-ol def: "An octan-2-ol that has formula C8H18O." [] synonym: "(2S)-2-octanol" RELATED [ChemIDplus:] synonym: "(2S)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "d-octan-2-ol" RELATED [ChemIDplus:] synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWFXCIHNDVPSH-QMMMGPOBBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1719323 "Beilstein Registry Number" xref: Beilstein:3587249 "Beilstein Registry Number" xref: Beilstein:4229684 "Beilstein Registry Number" xref: ChemIDplus:6169-06-8 "CAS Registry Number" xref: Gmelin:602006 "Gmelin Registry Number" xref: NIST Chemistry WebBook:6169-06-8 "CAS Registry Number" is_a: CHEBI:37869 ! octan-2-ol relationship: is_enantiomer_of CHEBI:37871 ! (2R)-octan-2-ol [Term] id: CHEBI:37871 name: (2R)-octan-2-ol def: "An octan-2-ol that has formula C8H18O." [] synonym: "(2R)-2-octanol" RELATED [ChemIDplus:] synonym: "(2R)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWFXCIHNDVPSH-MRVPVSSYBB" RELATED InChIKey [ChEBI:] synonym: "l-octan-2-ol" RELATED [ChemIDplus:] xref: Beilstein:1719324 "Beilstein Registry Number" xref: Beilstein:3647928 "Beilstein Registry Number" xref: Beilstein:4349367 "Beilstein Registry Number" xref: ChemIDplus:5978-70-1 "CAS Registry Number" xref: Gmelin:1006406 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5978-70-1 "CAS Registry Number" is_a: CHEBI:37869 ! octan-2-ol relationship: is_enantiomer_of CHEBI:37870 ! (2S)-octan-2-ol [Term] id: CHEBI:37872 name: octanediol relationship: has_parent_hydride CHEBI:17590 ! octane [Term] id: CHEBI:37873 name: (2S)-octane-1,2-diol def: "An octane-1,2-diol that has formula C8H18O2." [] synonym: "(2S)-octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIJTFQOBWATKX-QMMMGPOBBO" RELATED InChIKey [ChEBI:] xref: Beilstein:4229717 "Beilstein Registry Number" is_a: CHEBI:34056 ! octane-1,2-diol relationship: is_enantiomer_of CHEBI:37874 ! (2R)-octane-1,2-diol [Term] id: CHEBI:37874 name: (2R)-octane-1,2-diol def: "An octane-1,2-diol that has formula C8H18O2." [] synonym: "(2R)-octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEIJTFQOBWATKX-MRVPVSSYBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4652682 "Beilstein Registry Number" is_a: CHEBI:34056 ! octane-1,2-diol relationship: is_enantiomer_of CHEBI:37873 ! (2S)-octane-1,2-diol [Term] id: CHEBI:37875 name: acyl sulfate synonym: "acyl sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:37787 ! acyclic mixed acid anhydride [Term] id: CHEBI:37876 name: O-acylglucosamine synonym: "O-acylglucosamines" RELATED [ChEBI:] is_a: CHEBI:24271 ! glucosamines [Term] id: CHEBI:37878 name: glucosamine sulfate alt_id: CHEBI:24270 alt_id: CHEBI:37877 synonym: "glucosamine sulfates" RELATED [ChEBI:] is_a: CHEBI:24585 ! hexosamine sulfate is_a: CHEBI:37876 ! O-acylglucosamine [Term] id: CHEBI:37879 name: 1,2,3,4-tetrahydronaphthalene-2,3-diol def: "A 1,2,3,4-tetrahydronaphthalenediol that has formula C10H12O2." [] synonym: "1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTGPMXCRKCPTP-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "OC1Cc2ccccc2CC1O" RELATED SMILES [ChEBI:] xref: Beilstein:2503837 "Beilstein Registry Number" is_a: CHEBI:37880 ! 1,2,3,4-tetrahydronaphthalenediol [Term] id: CHEBI:37880 name: 1,2,3,4-tetrahydronaphthalenediol synonym: "1,2,3,4-tetrahydronaphthalenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:35008 ! tetralin [Term] id: CHEBI:37881 name: cis-1,2,3,4-tetrahydronaphthalene-2,3-diol def: "A 1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." [] synonym: "(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-tetrahydronaphthalene-cis-2,3-diol" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTGPMXCRKCPTP-AOOOYVTPBS" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1Cc2ccccc2C[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1871635 "Beilstein Registry Number" xref: NIST Chemistry WebBook:35583-15-4 "CAS Registry Number" is_a: CHEBI:37879 ! 1,2,3,4-tetrahydronaphthalene-2,3-diol [Term] id: CHEBI:37882 name: (2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol def: "A trans-1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." [] synonym: "(2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTGPMXCRKCPTP-UWVGGRQHBC" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1Cc2ccccc2C[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1953006 "Beilstein Registry Number" is_a: CHEBI:37884 ! trans-1,2,3,4-tetrahydronaphthalene-2,3-diol relationship: is_enantiomer_of CHEBI:37883 ! (2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol [Term] id: CHEBI:37883 name: (2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol def: "A trans-1,2,3,4-tetrahydronaphthalene-2,3-diol that has formula C10H12O2." [] synonym: "(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHTGPMXCRKCPTP-NXEZZACHBU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1Cc2ccccc2C[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2503838 "Beilstein Registry Number" is_a: CHEBI:37884 ! trans-1,2,3,4-tetrahydronaphthalene-2,3-diol relationship: is_enantiomer_of CHEBI:37882 ! (2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol [Term] id: CHEBI:37884 name: trans-1,2,3,4-tetrahydronaphthalene-2,3-diol synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37879 ! 1,2,3,4-tetrahydronaphthalene-2,3-diol [Term] id: CHEBI:37886 name: adrenergic agonist def: "An agent that selectively binds to and activates adrenergic receptors." [] synonym: "adrenergic agonists" RELATED [ChEBI:] synonym: "adrenergic receptor agonist" RELATED [ChEBI:] synonym: "adrenoceptor agonists" RELATED [IUPHAR:] synonym: "adrenomimetic" RELATED [ChEBI:] synonym: "adrenomimetics" RELATED [ChEBI:] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:37887 name: adrenergic antagonist def: "An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists." [] synonym: "adrenergic antagonists" RELATED [ChEBI:] synonym: "adrenergic blockaders" RELATED [ChEBI:] synonym: "adrenergic blocker" RELATED [ChEBI:] synonym: "adrenergic blockers" RELATED [ChEBI:] synonym: "adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "adrenoceptor antagonists" RELATED [IUPHAR:] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:37888 name: (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid def: "A cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid that has formula C7H8O4." [] synonym: "(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" RELATED [ChEBI:] synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-ZWQKQIMADU" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C[C@]1(O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10335631 "Beilstein Registry Number" is_a: CHEBI:18340 ! cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid relationship: is_enantiomer_of CHEBI:37889 ! (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid [Term] id: CHEBI:37889 name: (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid def: "A cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid that has formula C7H8O4." [] synonym: "(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" RELATED [ChEBI:] synonym: "(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChemIDplus:] synonym: "cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PUCYIVFXTPWJDD-XBHOSWNVDI" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C[C@@]1(O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7369721 "Beilstein Registry Number" xref: ChemIDplus:32359-20-9 "CAS Registry Number" is_a: CHEBI:18340 ! cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid relationship: is_enantiomer_of CHEBI:37888 ! (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid [Term] id: CHEBI:3789 name: cobalt-precorrin-6B def: "A cobalt corrinoid that has formula C44H55CoN4O16." [] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C(=CC6=[N]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C" RELATED SMILES [ChEBI:] synonym: "C44H55CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cobalt-dihydro-precorrin 6" RELATED [KEGG COMPOUND:] synonym: "Cobalt-precorrin 6B" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1/fC44H55N4O16.Co/h49,51,53,55,57,59,61,63H;/q-1;m/b27-17-;" RELATED InChI [ChEBI:] synonym: "InChIKey=RFBIUXAOZAPWCC-LNNUXJIMDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11543 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:37890 name: alpha-adrenergic antagonist def: "An agent that binds to but does not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous alpha-adrenergic agonists. alpha-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma." [] synonym: "alpha-adrenergic antagonists" RELATED [ChEBI:] synonym: "alpha-adrenergic blocker" RELATED [ChEBI:] synonym: "alpha-adrenergic blockers" RELATED [ChEBI:] synonym: "alpha-adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "alpha-adrenoceptor antagonists" RELATED [IUPHAR:] is_a: CHEBI:37887 ! adrenergic antagonist is_a: CHEBI:48539 ! alpha-adrenergic drug [Term] id: CHEBI:37891 name: cycloocta-1,3,5-triene def: "A cyclooctatriene that has formula C8H10." [] synonym: "1,3,5-cyclooctatriene" RELATED [ChemIDplus:] synonym: "C1CC=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C8H10" RELATED FORMULA [ChEBI:] synonym: "cycloocta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=ICPMUWPXCAVOOQ-XCADPSHZBV" RELATED InChIKey [ChEBI:] xref: Beilstein:1901036 "Beilstein Registry Number" xref: ChemIDplus:1871-52-9 "CAS Registry Number" xref: Gmelin:260127 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1871-52-9 "CAS Registry Number" is_a: CHEBI:51733 ! cyclooctatriene [Term] id: CHEBI:37892 name: cycloocta-1,3,6-triene def: "A cyclooctatriene that has formula C8H10." [] synonym: "1,3,6-cyclooctatriene" RELATED [ChemIDplus:] synonym: "C1C=CCC=CC=C1" RELATED SMILES [ChEBI:] synonym: "C8H10" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "cycloocta-1,3,6-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=LHNSMWDERKGLJK-DKPWQKSPBM" RELATED InChIKey [ChEBI:] xref: Beilstein:1848165 "Beilstein Registry Number" xref: ChemIDplus:3725-30-2 "CAS Registry Number" xref: Gmelin:260126 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3725-30-2 "CAS Registry Number" is_a: CHEBI:51733 ! cyclooctatriene [Term] id: CHEBI:37894 name: 5alpha-androst-16-en-3-one def: "A 3-oxo steroid that has formula C19H28O." [] synonym: "5alpha-androst-16-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "androstenone" RELATED [ChEBI:] synonym: "C19H28O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFVMLYAGWXSTQI-QYXZOKGRBP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18339-16-7 "CAS Registry Number" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:37927 ! 5alpha-androst-16-ene relationship: has_role CHEBI:26013 ! pheromone [Term] id: CHEBI:37896 name: metal-oxygen cluster synonym: "metal-oxygen cluster" EXACT [ChEBI:] synonym: "metal-oxygen clusters" RELATED [ChEBI:] is_a: CHEBI:33733 ! heteronuclear cluster [Term] id: CHEBI:37897 name: valyl group alt_id: CHEBI:27270 alt_id: CHEBI:27271 synonym: "2-amino-3-methylbutanoyl" RELATED [IUPAC:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] synonym: "valyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:27266 ! valine [Term] id: CHEBI:37898 name: tyrosyl group alt_id: CHEBI:27168 alt_id: CHEBI:27179 synonym: "2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "tyrosyl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:18186 ! tyrosine [Term] id: CHEBI:37899 name: tryptophyl group alt_id: CHEBI:27166 alt_id: CHEBI:27167 synonym: "2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] synonym: "tryptophyl" RELATED [IUPAC:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:27897 ! tryptophan [Term] id: CHEBI:3790 name: cobalt-precorrin-2 def: "A metalloporphyrin that has formula C42H46CoN4O16." [] synonym: "C42H46CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N]8=C(C=C1N2[Co]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cobalt-dihydrosirohydrochlorin" RELATED [ChEBI:] synonym: "Cobalt-precorrin 2" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1/fC42H46N4O16.Co/h47,49,51,53,55,57,59,61H;/q-2;m/b29-14-,31-15-,32-16-;" RELATED InChI [ChEBI:] synonym: "InChIKey=BKIWSQUNFCJSOI-VFVUDNKEDT" RELATED InChIKey [ChEBI:] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C11538 "KEGG COMPOUND" is_a: CHEBI:25216 ! metalloporphyrin relationship: has_functional_parent CHEBI:50602 ! precorrin-2 [Term] id: CHEBI:37900 name: threonyl group alt_id: CHEBI:26989 alt_id: CHEBI:26990 synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "threonyl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:26986 ! threonine [Term] id: CHEBI:37901 name: seryl group alt_id: CHEBI:26651 alt_id: CHEBI:26654 synonym: "2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "seryl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:17822 ! serine [Term] id: CHEBI:37902 name: methionyl group alt_id: CHEBI:25232 alt_id: CHEBI:25233 synonym: "2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] synonym: "methionyl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:16811 ! methionine [Term] id: CHEBI:37903 name: lysyl group alt_id: CHEBI:25096 alt_id: CHEBI:30777 synonym: "2,6-diaminohexanoyl" RELATED [IUPAC:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "lysyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:25094 ! lysine [Term] id: CHEBI:37904 name: leucyl group alt_id: CHEBI:25019 alt_id: CHEBI:30774 synonym: "2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] synonym: "leucyl" RELATED [JCBN:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:25017 ! leucine [Term] id: CHEBI:37905 name: isoleucyl group alt_id: CHEBI:24900 alt_id: CHEBI:30773 synonym: "C6H12NO" RELATED FORMULA [ChEBI:] synonym: "isoleucyl" RELATED [JCBN:] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:24898 ! isoleucine [Term] id: CHEBI:37906 name: histidyl group alt_id: CHEBI:24602 alt_id: CHEBI:24603 synonym: "2-amino-3-(1H-imidazol-4-yl)propanoyl" RELATED [IUPAC:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] synonym: "histidyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:27570 ! histidine [Term] id: CHEBI:37907 name: (R)-nadifloxacin def: "A nadifloxacin that has formula C19H21FN2O4." [] synonym: "(5R)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYJTVFIEFKZWCJ-BEENKPFDDR" RELATED InChIKey [ChEBI:] xref: Beilstein:7084298 "Beilstein Registry Number" is_a: CHEBI:31889 ! nadifloxacin relationship: is_enantiomer_of CHEBI:37908 ! (S)-nadifloxacin [Term] id: CHEBI:37908 name: (S)-nadifloxacin alt_id: CHEBI:418592 def: "A nadifloxacin that has formula C19H21FN2O4." [] synonym: "(5S)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" RELATED [ChEBI:] synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYJTVFIEFKZWCJ-YSUSXCDHDH" RELATED InChIKey [ChEBI:] xref: Beilstein:7084299 "Beilstein Registry Number" is_a: CHEBI:31889 ! nadifloxacin relationship: is_enantiomer_of CHEBI:37907 ! (R)-nadifloxacin [Term] id: CHEBI:37909 name: oligosaccharide sulfate synonym: "oligosaccharide sulfates" RELATED [ChEBI:] is_a: CHEBI:35724 ! carbohydrate sulfate [Term] id: CHEBI:3791 name: cobalt-precorrin-3 def: "A metalloporphyrin that has formula C43H48CoN4O16." [] synonym: "C43H48CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C2[N]3=C(C=C4N5C(=CC6=[N]7C(Cc8c(CCC(O)=O)c(CC(O)=O)c1n8[Co]357)=C(CCC(O)=O)C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cobalt-precorrin 3" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+2/p-1/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1/fC43H48N4O16.Co/h48,50,52,54,56,58,60,62H;/q-2;m/b29-15-,31-16-,41-19-;" RELATED InChI [ChEBI:] synonym: "InChIKey=FKTVLCPLZMVWHD-UQTUGGANDS" RELATED InChIKey [ChEBI:] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C11539 "KEGG COMPOUND" is_a: CHEBI:25216 ! metalloporphyrin [Term] id: CHEBI:37910 name: indene alt_id: CHEBI:24791 alt_id: CHEBI:35303 synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "indene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon [Term] id: CHEBI:37911 name: indane alt_id: CHEBI:24790 alt_id: CHEBI:30428 alt_id: CHEBI:422620 synonym: "C1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PQNFLJBBNBOBRQ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:37912 name: hydroxycoumarin alt_id: CHEBI:24691 alt_id: CHEBI:24692 synonym: "hydroxycoumarins" RELATED [ChEBI:] is_a: CHEBI:23403 ! coumarins [Term] id: CHEBI:37913 name: 5beta-cyprinol def: "A 27-hydroxy steroid that has formula C27H48O5." [] synonym: "3alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNMALBXXJSWZQY-JKUZLEDPBH" RELATED InChIKey [ChEBI:] xref: Beilstein:6229965 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030041 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:37914 ! 27-hydroxy steroid is_a: CHEBI:50421 ! cyprinol relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:37914 name: 27-hydroxy steroid synonym: "27-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:37915 name: fluoran def: "A 2-benzofuran that has formula C20H12O3." [] synonym: "3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12O3" RELATED FORMULA [ChEBI:] synonym: "fluoran" EXACT [ChemIDplus:] synonym: "InChI=1/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWQHNLCNFPYBCA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus:] synonym: "spiro(isobenzofuran-1(3H),9'-xanthen)-3-one" RELATED [ChemIDplus:] xref: Beilstein:33951 "Beilstein Registry Number" xref: ChemIDplus:596-24-7 "CAS Registry Number" is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:38831 ! 2-benzofurans is_a: CHEBI:38835 ! xanthenes [Term] id: CHEBI:37917 name: 3-O-methylfluorescein 6-phosphate def: "An aryl phosphate that has formula C21H15O8P." [] synonym: "3-O-methylfluorescein phosphate" RELATED [ChEBI:] synonym: "3-OMFP" RELATED [ChEBI:] synonym: "6'-methoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H15O8P" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/f/h23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=QWBZNOKUBXSLRE-DVIAZDKACG" RELATED InChIKey [ChEBI:] synonym: "mFP" RELATED [ChEBI:] synonym: "OMFP" RELATED [ChEBI:] is_a: CHEBI:36943 ! aryl phosphate relationship: has_functional_parent CHEBI:31624 ! fluorescein [Term] id: CHEBI:37918 name: fluorescein 5-isothiocyanate alt_id: CHEBI:613174 def: "The 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques." [] synonym: "2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)-5-isothiocyanatobenzoic acid" RELATED [ChemIDplus:] synonym: "3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',6'-dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus:] synonym: "5-FITC" RELATED [ChEBI:] synonym: "5-isothiocyanatofluorescein" RELATED [ChEBI:] synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:] synonym: "F5ITC" RELATED [ChEBI:] synonym: "FITC isomer 1" RELATED [ChEBI:] synonym: "fluorescein isothiocyanate isomer 1" RELATED [ChEBI:] synonym: "Fluorescein-5-isothiocyanat" RELATED [ChEBI:] synonym: "fluorescein-5-isothiocyanate" RELATED [ChemIDplus:] synonym: "Fluoreszein-5-isothiocyanat" RELATED [ChEBI:] synonym: "InChI=1/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHMNJMPURVTYEJ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1407295 "Beilstein Registry Number" xref: ChemIDplus:3326-32-7 "CAS Registry Number" xref: CiteXplore:11122447 "PubMed citation" is_a: CHEBI:37926 ! fluorescein isothiocyanate [Term] id: CHEBI:37919 name: aryl sulfate alt_id: CHEBI:13216 alt_id: CHEBI:13826 alt_id: CHEBI:22643 alt_id: CHEBI:2860 synonym: "aryl sulfate" EXACT [UniProt:] synonym: "aryl sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester [Term] id: CHEBI:3792 name: cobalt-precorrin-4 def: "A cobalt corrinoid that has formula C44H50CoN4O16." [] synonym: "C44H50CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N]5C(=Cc6c(CC(O)=O)c(CCC(O)=O)c7CC8=[N]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co]59n67)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cobalt-precorrin 4" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1/fC44H50N4O16.Co/h49,51,53,55,57,59,61H;/q-2;m/b28-15-,29-17-;" RELATED InChI [ChEBI:] synonym: "InChIKey=VHHGJROBFDFFAE-MBDUWEPKDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11540 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid relationship: has_functional_parent CHEBI:16430 ! precorrin-4 [Term] id: CHEBI:37921 name: pyridazines is_a: CHEBI:38313 ! diazines [Term] id: CHEBI:37922 name: arbekacin alt_id: CHEBI:469244 synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H44N6O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=MKKYBZZTJQGVCD-AJWCNPSNDF" RELATED InChIKey [ChEBI:] synonym: "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:51025-85-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:28098 ! kanamycin B [Term] id: CHEBI:37923 name: astromycin is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:37924 name: atazanavir alt_id: CHEBI:288196 alt_id: CHEBI:472421 alt_id: CHEBI:488185 synonym: "atazanavir" RELATED INN [ChemIDplus:] synonym: "atazanavirum" RELATED INN [ChEBI:] synonym: "ATZ" RELATED [ChemIDplus:] synonym: "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1/f/h40-43H" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRYRYVKAWYZBR-NASIUOTHDQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:198904-31-3 "CAS Registry Number" xref: DrugBank:DB01072 "DrugBank" xref: KEGG DRUG:D07471 "KEGG DRUG" is_a: CHEBI:35363 ! carbohydrazide relationship: has_role CHEBI:35660 ! HIV protease inhibitor relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:37925 name: androst-16-ene synonym: "16-Androstene" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C=CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "androst-16-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXQOQNROJJFYCJ-FZFXZXLVBM" RELATED InChIKey [ChEBI:] xref: Beilstein:2262965 "Beilstein Registry Number" xref: ChemIDplus:16506-82-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35509 ! androstane [Term] id: CHEBI:37926 name: fluorescein isothiocyanate synonym: "3',6'-dihydroxy-4-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',6'-Dihydroxy-5(or 6)-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one" RELATED [ChemIDplus:] synonym: "FITC" RELATED [ChemIDplus:] synonym: "fluorescein isothiocyanate" EXACT [ChemIDplus:] synonym: "Fluoreszeinisothiocyanat" RELATED [ChEBI:] xref: Beilstein:1407295 "Beilstein Registry Number" xref: ChemIDplus:27072-45-3 "CAS Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:11033063 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" is_a: CHEBI:37948 ! oxaspiro compound relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:37927 name: 5alpha-androst-16-ene def: "An androst-16-ene that has formula C19H30." [] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CC2" RELATED SMILES [ChEBI:] synonym: "C19H30" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXQOQNROJJFYCJ-UGCZWRCOBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2557906 "Beilstein Registry Number" is_a: CHEBI:37925 ! androst-16-ene [Term] id: CHEBI:37928 name: fluorescein 6-isothiocyanate def: "A fluorescein isothiocyanate that has formula C21H11NO5S." [] synonym: "3',6'-dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-FITC" RELATED [ChEBI:] synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:] synonym: "F6ITC" RELATED [ChEBI:] synonym: "InChI=1/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTQFZXYECNSNNC-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1" RELATED SMILES [ChEBI:] is_a: CHEBI:37926 ! fluorescein isothiocyanate [Term] id: CHEBI:37929 name: xanthene dye def: "A dye derived by condensation of phthalic anhydride with resorcinol (and derivatives) or m-aminophenol (and derivatives)." [] synonym: "xanthene dyes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38835 ! xanthenes relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:3793 name: cobalt-precorrin-5 def: "A cobalt corrinoid that has formula C45H53CoN4O16." [] synonym: "C45H53CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cobalt-precorrin 5" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/b30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1/fC45H53N4O16.Co/h50,52,54,56,58,60,62H;/q-1;m/b30-16-,31-17-;" RELATED InChI [ChEBI:] synonym: "InChIKey=CMNLELJQIRWSFR-JXTBWUJEDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11541 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid relationship: has_functional_parent CHEBI:27630 ! precorrin-5 [Term] id: CHEBI:37930 name: phenothiazine antipsychotic drug synonym: "phenothiazine antipsychotic drugs" RELATED [ChEBI:] synonym: "phenothiazine antipsychotics" RELATED [ChEBI:] synonym: "phenothiazine neuroleptics" RELATED [ChEBI:] is_a: CHEBI:35476 ! antipsychotic drug [Term] id: CHEBI:37931 name: 10H-phenothiazine alt_id: CHEBI:157493 def: "A phenothiazine that has formula C12H9NS." [] synonym: "10H-Phenothiazin" RELATED [NIST Chemistry WebBook:] synonym: "10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "dibenzo-1,4-thiazine" RELATED [ChemIDplus:] synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJFKNYWRSNBZNX-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "phenothiazine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:143237 "Beilstein Registry Number" xref: ChemIDplus:92-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:92-84-2 "CAS Registry Number" is_a: CHEBI:37932 ! phenothiazine relationship: is_tautomer_of CHEBI:37933 ! 4aH-phenothiazine relationship: is_tautomer_of CHEBI:37934 ! 1H-phenothiazine relationship: is_tautomer_of CHEBI:37935 ! 3H-phenothiazine [Term] id: CHEBI:37932 name: phenothiazine synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "Phenothiazin" RELATED [ChEBI:] synonym: "phenothiazine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:37933 name: 4aH-phenothiazine def: "A phenothiazine that has formula C12H9NS." [] synonym: "4aH-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTOHXUCINHSOMQ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "S1C2C=CC=CC2=Nc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1211644 "Beilstein Registry Number" is_a: CHEBI:37932 ! phenothiazine relationship: is_tautomer_of CHEBI:37931 ! 10H-phenothiazine relationship: is_tautomer_of CHEBI:37934 ! 1H-phenothiazine relationship: is_tautomer_of CHEBI:37935 ! 3H-phenothiazine [Term] id: CHEBI:37934 name: 1H-phenothiazine def: "A phenothiazine that has formula C12H9NS." [] synonym: "1H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2Sc3ccccc3N=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWXDTDWOYQPERX-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:37932 ! phenothiazine relationship: is_tautomer_of CHEBI:37931 ! 10H-phenothiazine relationship: is_tautomer_of CHEBI:37933 ! 4aH-phenothiazine relationship: is_tautomer_of CHEBI:37935 ! 3H-phenothiazine [Term] id: CHEBI:37935 name: 3H-phenothiazine def: "A phenothiazine that has formula C12H9NS." [] synonym: "3H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Nc3ccccc3SC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FIICCGOYRVMEPV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37932 ! phenothiazine relationship: is_tautomer_of CHEBI:37931 ! 10H-phenothiazine relationship: is_tautomer_of CHEBI:37933 ! 4aH-phenothiazine relationship: is_tautomer_of CHEBI:37934 ! 1H-phenothiazine [Term] id: CHEBI:37936 name: bamethan is_a: CHEBI:25990 ! phenylethanolamines relationship: has_role CHEBI:35620 ! vasodilator agent [Term] id: CHEBI:37937 name: bethanidine def: "A guanidine that has formula C10H15N3." [] synonym: "1-benzyl-2,3-dimethylguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "betanidina" RELATED INN [ChEBI:] synonym: "betanidine" RELATED [ChemIDplus:] synonym: "betanidine" RELATED INN [ChEBI:] synonym: "betanidinum" RELATED INN [ChEBI:] synonym: "C10H15N3" RELATED FORMULA [ChemIDplus:] synonym: "CN\\C(NCc1ccccc1)=N/C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)/f/h11,13H/b12-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=NIVZHWNOUVJHKV-YPHFWIDBDY" RELATED InChIKey [ChEBI:] synonym: "N,N'-dimethyl-N''-(phenylmethyl)-guanidine" RELATED [ChemIDplus:] xref: Beilstein:2088068 "Beilstein Registry Number" xref: Beilstein:2092860 "Beilstein Registry Number" xref: Beilstein:2937259 "Beilstein Registry Number" xref: ChemIDplus:55-73-2 "CAS Registry Number" xref: Patent:GB1084461 "Patent" xref: Patent:GB1111564 "Patent" xref: Patent:US3168562 "Patent" is_a: CHEBI:24436 ! guanidines relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37887 ! adrenergic antagonist [Term] id: CHEBI:37938 name: glycolate ester is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17497 ! glycolic acid [Term] id: CHEBI:3794 name: cobalt-precorrin-6A def: "A cobalt corrinoid that has formula C44H53CoN4O16." [] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H53CoN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@]1(CCC(O)=O)C(CC(O)=O)=C2[N]3=C1CC1=[N]4[C@@](C)(CC5=C(CCC(O)=O)[C@](C)(CC(O)=O)C6=[N]5[Co+]34N3C(=C6)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]23C)C(CC(O)=O)=C1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cobalt-precorrin 6" RELATED [KEGG COMPOUND:] synonym: "Cobalt-precorrin 6A" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,40-,41+,42+,43+,44+;/m1./s1/fC44H53N4O16.Co/h49,51,53,55,57,59,61,63H;/q-1;m/b27-17-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DFFFCFUPOVLDTP-KRSXJYRXDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11542 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:37940 name: cyclopentapyridine synonym: "cyclopentapyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:37941 name: clopidogrel def: "A thienopyridine that has formula C16H16ClNO2S." [] synonym: "(+)-Clopidogrel" RELATED [ChEBI:] synonym: "C16H16ClNO2S" RELATED FORMULA [ChEBI:] synonym: "clopidogrel" RELATED INN [ChEBI:] synonym: "clopidogrelum" RELATED INN [ChemIDplus:] synonym: "COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKTWGGQPFAXNFI-HNNXBMFYBE" RELATED InChIKey [ChEBI:] synonym: "methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8151914 "Beilstein Registry Number" xref: ChemIDplus:113665-84-2 "CAS Registry Number" xref: DrugBank:DB00758 "DrugBank" xref: Patent:EP281459 "Patent" xref: Patent:EP99802 "Patent" xref: Patent:US4529596 "Patent" xref: Patent:US4847265 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37942 ! thienopyridine relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:37942 name: thienopyridine synonym: "thienopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:37943 name: colistin alt_id: CHEBI:472593 alt_id: CHEBI:560465 alt_id: CHEBI:566816 alt_id: CHEBI:596826 alt_id: CHEBI:597108 alt_id: CHEBI:597111 alt_id: CHEBI:600596 alt_id: CHEBI:659853 def: "A multi-component mixture comprising mostly of colistin A (R = Me) and B (R = H), with small amounts of colistin C and other polymyxins, produced by certain strains of Bacillus polymyxa var. colistinus. An antibiotic, it is used as its sulfate salt (for oral or topical use) or as the sodium salt of the N-methylsulfonic acid derivative (the injectable form) in the treatment of severe Gram-negative infections, partiularly those due to Pseudomonas aeruginosa." [] synonym: "C52H97N16O13R" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "Colistin" EXACT [ChEMBL:] synonym: "colistina" RELATED INN [ChemIDplus:] synonym: "colistine" RELATED INN [ChemIDplus:] synonym: "colistinum" RELATED INN [ChemIDplus:] synonym: "polymyxin E" RELATED [ChemIDplus:] xref: ChEMBL:17145797 "PubMed citation" xref: ChEMBL:17562800 "PubMed citation" xref: ChEMBL:17576842 "PubMed citation" xref: ChEMBL:17606684 "PubMed citation" xref: ChEMBL:17620384 "PubMed citation" xref: ChEMBL:17646423 "PubMed citation" xref: ChEMBL:17846127 "PubMed citation" xref: ChEMBL:17876007 "PubMed citation" xref: ChemIDplus:1066-17-7 "CAS Registry Number" xref: CiteXplore:16931410 "PubMed citation" xref: CiteXplore:18625681 "PubMed citation" xref: DrugBank:DB00803 "DrugBank" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:59062 ! polymyxin relationship: has_part CHEBI:59064 ! colistin A relationship: has_part CHEBI:59673 ! colistin B [Term] id: CHEBI:37944 name: polysaccharide sulfate synonym: "polysaccharide sulfates" RELATED [ChEBI:] is_a: CHEBI:35724 ! carbohydrate sulfate [Term] id: CHEBI:37945 name: dibekacin synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4'-Dideoxykanamycin B" RELATED [ChemIDplus:] synonym: "C18H37N5O8" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJCQSGDBDPYCEO-XVZSLQNABN" RELATED InChIKey [ChEBI:] synonym: "NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-6))-2-deoxy-L-streptamine" RELATED [ChemIDplus:] synonym: "Panamicin" RELATED [ChemIDplus:] xref: Beilstein:1441606 "Beilstein Registry Number" xref: ChemIDplus:34493-98-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:28098 ! kanamycin B [Term] id: CHEBI:37946 name: dopamine 3-O-sulfate alt_id: CHEBI:32705 alt_id: CHEBI:34728 def: "An aryl sulfate that has formula C8H11NO5S." [] synonym: "4-(2-aminoethyl)-1,2-benzenediol 2-(hydrogen sulfate)" RELATED [ChemIDplus:] synonym: "5-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dopamine 3-O-sulfate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NZKRYJGNYPYXJZ-WXRBYKJCCU" RELATED InChIKey [ChEBI:] synonym: "NCCc1ccc(O)c(OS(O)(=O)=O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2738155 "Beilstein Registry Number" xref: ChemIDplus:51317-41-0 "CAS Registry Number" xref: KEGG COMPOUND:51317-41-0 "CAS Registry Number" xref: KEGG COMPOUND:C13690 "KEGG COMPOUND" is_a: CHEBI:37919 ! aryl sulfate relationship: has_functional_parent CHEBI:18243 ! dopamine [Term] id: CHEBI:37947 name: benzothiazoles is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:37948 name: oxaspiro compound is_a: CHEBI:33599 ! spiro compound [Term] id: CHEBI:37949 name: azacycloalkane synonym: "azacycloalkanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:3795 name: cobalt-precorrin-8 def: "A cobalt corrinoid that has formula C45H59CoN4O14." [] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H59CoN4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cobalt-precorrin 8" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1/fC45H59N4O14.Co/h50,52,54,56,58,60,62H;/q-1;m/b37-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DPVDDBUQBNNVPO-HKRVXLIVDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11545 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid relationship: has_functional_parent CHEBI:28629 ! precorrin-8X [Term] id: CHEBI:37950 name: hexoprenaline is_a: CHEBI:33567 ! catecholamine [Term] id: CHEBI:37951 name: isepamicin is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic relationship: has_functional_parent CHEBI:27955 ! streptamine [Term] id: CHEBI:37952 name: succinyl group synonym: "-CO-CH2-CH2-CO-" RELATED [IUPAC:] synonym: "-Suc-" RELATED [JCBN:] synonym: "butanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "Suc<" RELATED [JCBN:] synonym: "succinyl" RELATED [IUPAC:] is_a: CHEBI:23855 ! divalent carboacyl group relationship: is_substituent_group_from CHEBI:15741 ! succinic acid [Term] id: CHEBI:37953 name: 3-carboxyprop-2-enoyl group synonym: "-CO-CH=CH-COOH" RELATED [IUPAC:] synonym: "3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:22958 ! butenedioic acid [Term] id: CHEBI:37954 name: butenedioyl group synonym: "-CO-CH=CH-CO-" RELATED [IUPAC:] synonym: "but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 ! divalent carboacyl group relationship: is_substituent_group_from CHEBI:22958 ! butenedioic acid [Term] id: CHEBI:37955 name: H1-receptor antagonist def: "H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine." [] synonym: "classical antihistamines" RELATED [ChEBI:] synonym: "classical antihistaminics" RELATED [ChEBI:] synonym: "H1 antihistaminics" RELATED [ChEBI:] synonym: "H1 receptor antagonists" RELATED [IUPHAR:] synonym: "H1 receptor blockaders" RELATED [ChEBI:] synonym: "H1-receptor antagonists" RELATED [ChEBI:] synonym: "H1-receptor blocker" RELATED [ChEBI:] synonym: "H1-receptor blockers" RELATED [ChEBI:] is_a: CHEBI:37956 ! histamine antagonist [Term] id: CHEBI:37956 name: histamine antagonist def: "Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists." [] synonym: "antihistamine" RELATED [ChEBI:] synonym: "antihistamines" RELATED [ChEBI:] synonym: "antihistaminico" RELATED [ChEBI:] synonym: "antihistaminics" RELATED [ChEBI:] synonym: "histamine receptor blocker" RELATED [ChEBI:] synonym: "histamine receptor blockers" RELATED [ChEBI:] is_a: CHEBI:37957 ! histaminergic drug [Term] id: CHEBI:37957 name: histaminergic drug def: "Drugs used for their actions on histaminergic systems." [] synonym: "histamine agents" RELATED [ChEBI:] synonym: "histamine drugs" RELATED [ChEBI:] synonym: "histaminergic agent" RELATED [ChEBI:] synonym: "histaminergic agents" RELATED [ChEBI:] synonym: "histaminergic drugs" RELATED [ChEBI:] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:37958 name: dye synonym: "colorante" RELATED [ChEBI:] synonym: "colorantes" RELATED [ChEBI:] synonym: "dyes" RELATED [ChEBI:] synonym: "Farbstoff" RELATED [ChEBI:] synonym: "Farbstoffe" RELATED [ChEBI:] synonym: "teinture" RELATED [ChEBI:] synonym: "teintures" RELATED [ChEBI:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:3796 name: cobamide def: "A member of the cobamides that has formula C53H81CoN11O15P." [] synonym: "[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)O[C@@H]3CO)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C53H81CoN11O15P" RELATED FORMULA [ChEBI:] synonym: "Cba" RELATED [CBN:] synonym: "cobamide" EXACT [CBN:] synonym: "Cobamide" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,65,73-74H,10-18,20-23H2,1-9H3,(H15,54,55,56,57,58,59,60,61,62,63,64,66,67,68,69,70,71,72,75,76);/q;+1/p-1/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1/fC53H81N11O15P.Co/h60,75H,54-59H2;/q-1;m/b33-19-,45-25-,46-26-;" RELATED InChI [ChEBI:] synonym: "InChIKey=JGGVXHCRGKXCRB-GGZRWFSXDA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14709-02-5 "CAS Registry Number" xref: KEGG COMPOUND:14709-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C00210 "KEGG COMPOUND" is_a: CHEBI:23341 ! cobamides [Term] id: CHEBI:37960 name: cyanine dye def: "Cyanine dyes are synthetic dyes with the general formula R2N[CH=CH]nCH=N(+)R2 <-> R2N(+)=CH[CH=CH]nNR2 (n is a small number) in which the nitrogen and part of the conjugated chain usually form part of a heterocyclic system, such as imidazole, pyridine, pyrrole, quinoline and thiazole." [] synonym: "cyanine dyes" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyaninfarbstoff" RELATED [ChEBI:] synonym: "Zyaninfarbstoff" RELATED [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:37961 name: H2-receptor antagonist def: "H2-receptor antagonists are the drugs that selectively bind to but do not activate histamine H2 receptors, thereby blocking the actions of endogenous histamine." [] synonym: "H2 receptor antagonists" RELATED [IUPHAR:] synonym: "H2 receptor blockaders" RELATED [ChEBI:] synonym: "H2-receptor blocker" RELATED [ChEBI:] synonym: "H2-receptor blockers" RELATED [ChEBI:] is_a: CHEBI:37956 ! histamine antagonist [Term] id: CHEBI:37962 name: adrenergic agent def: "Any agent that act on adrenergic receptors or affect the life cycle of adrenergic transmitters." [] synonym: "adrenergic agents" RELATED [ChEBI:] synonym: "adrenergic drug" RELATED [ChEBI:] synonym: "adrenergic drugs" RELATED [ChEBI:] synonym: "adrenergic neuron agents" RELATED [ChEBI:] synonym: "adrenergics" RELATED [ChEBI:] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:37963 name: pyranone synonym: "oxopyrans" RELATED [ChEBI:] synonym: "pyranone" EXACT [ChEBI:] synonym: "pyranones" RELATED [ChEBI:] synonym: "pyrones" RELATED [ChEBI:] is_a: CHEBI:26407 ! pyrans is_a: CHEBI:3992 ! cyclic ketone [Term] id: CHEBI:37965 name: 2H-pyran-2-one alt_id: CHEBI:26450 alt_id: CHEBI:37964 def: "A delta-lactone that has formula C5H4O2." [] synonym: "2-oxo-2H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "2-pyranone" RELATED [ChemIDplus:] synonym: "2-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-2,4-pentadienoic acid delta-lactone" RELATED [ChemIDplus:] synonym: "alpha-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:] synonym: "coumalin" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPSJGADGUYYRKE-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O=C1OC=CC=C1" RELATED SMILES [ChEBI:] synonym: "pyran-2-one" RELATED [ChEBI:] xref: Beilstein:1511 "Beilstein Registry Number" xref: ChemIDplus:504-31-4 "CAS Registry Number" xref: NIST Chemistry WebBook:504-31-4 "CAS Registry Number" is_a: CHEBI:18946 ! delta-lactone is_a: CHEBI:37963 ! pyranone [Term] id: CHEBI:37966 name: 4H-pyran-4-one def: "A pyranone that has formula C5H4O2." [] synonym: "4-oxo-4H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "4-Pyrone" RELATED [NIST Chemistry WebBook:] synonym: "4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:] synonym: "gamma-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVQUWLDCFXOXEN-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "O=c1ccocc1" RELATED SMILES [ChEBI:] synonym: "Pyran-4-one" RELATED [NIST Chemistry WebBook:] xref: Beilstein:105293 "Beilstein Registry Number" xref: ChemIDplus:108-97-4 "CAS Registry Number" xref: NIST Chemistry WebBook:108-97-4 "CAS Registry Number" is_a: CHEBI:37963 ! pyranone [Term] id: CHEBI:37968 name: aluminium-27 atom def: "The stable isotope of aluminium with relative atomic mass 26.98153 and nuclear spin (5)/2." [] synonym: "(27)13Al" RELATED [IUPAC:] synonym: "(27)Al" RELATED [IUPAC:] synonym: "[27Al]" RELATED SMILES [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "aluminium-27" RELATED [ChEBI:] synonym: "aluminium-27" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum, isotope of mass 27" RELATED [ChEBI:] synonym: "aluminum-27" RELATED [ChEBI:] synonym: "InChI=1/Al/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-IGMARMGPEV" RELATED InChIKey [ChEBI:] is_a: CHEBI:28984 ! aluminium atom [Term] id: CHEBI:37969 name: aluminium-26 atom def: "The radioactive isotope of aluminium with relative atomic mass 25.986892 and half-life of 717,000 years." [] synonym: "(26)13Al" RELATED [IUPAC:] synonym: "(26)Al" RELATED [IUPAC:] synonym: "[26Al]" RELATED SMILES [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "aluminium-26" RELATED [ChEBI:] synonym: "aluminium-26" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum, isotope of mass 26" RELATED [ChemIDplus:] synonym: "aluminum-26" RELATED [ChemIDplus:] synonym: "InChI=1/Al/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-BJUDXGSMEF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14682-66-7 "CAS Registry Number" is_a: CHEBI:28984 ! aluminium atom [Term] id: CHEBI:37970 name: aluminium-28 atom def: "The radioactive isotope of aluminium with relative atomic mass 27.981910 and half-life of 2.25 min." [] synonym: "(28)13Al" RELATED [IUPAC:] synonym: "(28)Al" RELATED [IUPAC:] synonym: "[28Al]" RELATED SMILES [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "aluminium-28" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium-28" RELATED [ChEBI:] synonym: "aluminum, isotope of mass 28" RELATED [ChemIDplus:] synonym: "aluminum-28" RELATED [ChemIDplus:] synonym: "InChI=1/Al/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAGFODPZIPBFFR-OUBTZVSYEN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14999-04-3 "CAS Registry Number" is_a: CHEBI:28984 ! aluminium atom [Term] id: CHEBI:37971 name: phosphorus-31 atom def: "The stable isotope of phosphorus with relative atomic mass 30.973762 and nuclear spin (1)/2." [] synonym: "(31)15P" RELATED [IUPAC:] synonym: "(31)P" RELATED [IUPAC:] synonym: "[31P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-IGMARMGPEA" RELATED InChIKey [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "phosphorus-31" RELATED [ChEBI:] synonym: "phosphorus-31" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28659 ! phosphorus atom [Term] id: CHEBI:37972 name: phosphorus-32 atom def: "The radioactive isotope of phosphorus with relative atomic mass 31.973907 and half-life of 14.26 days." [] synonym: "(32)15P" RELATED [IUPAC:] synonym: "(32)P" RELATED [IUPAC:] synonym: "[32P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-OUBTZVSYES" RELATED InChIKey [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "phosphorus, isotope of mass 32" RELATED [ChemIDplus:] synonym: "phosphorus-32" RELATED [ChEBI:] synonym: "phosphorus-32" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14596-37-3 "CAS Registry Number" is_a: CHEBI:28659 ! phosphorus atom [Term] id: CHEBI:37973 name: phosphorus-33 atom def: "The radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2." [] synonym: "(33)15P" RELATED [IUPAC:] synonym: "(33)P" RELATED [IUPAC:] synonym: "[33P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OAICVXFJPJFONN-NJFSPNSNEQ" RELATED InChIKey [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "phosphorus, isotope of mass 33" RELATED [ChemIDplus:] synonym: "phosphorus-33" RELATED [ChEBI:] synonym: "phosphorus-33" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15749-66-3 "CAS Registry Number" is_a: CHEBI:28659 ! phosphorus atom [Term] id: CHEBI:37974 name: silicon-29 atom def: "The stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2." [] synonym: "(29)14Si" RELATED [IUPAC:] synonym: "(29)Si" RELATED [IUPAC:] synonym: "[29Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-OUBTZVSYER" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "silicon-29" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon-29" RELATED [ChEBI:] is_a: CHEBI:27573 ! silicon atom [Term] id: CHEBI:37975 name: silicon-28 atom def: "The stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon." [] synonym: "(28)14Si" RELATED [IUPAC:] synonym: "(28)Si" RELATED [IUPAC:] synonym: "[28Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-IGMARMGPEZ" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "silicon-28" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon-28" RELATED [ChEBI:] is_a: CHEBI:27573 ! silicon atom [Term] id: CHEBI:37976 name: silicon-30 atom def: "The stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon." [] synonym: "(30)14Si" RELATED [IUPAC:] synonym: "(30)Si" RELATED [IUPAC:] synonym: "[30Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-NJFSPNSNEP" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "silicon-30" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon-30" RELATED [ChEBI:] is_a: CHEBI:27573 ! silicon atom [Term] id: CHEBI:37977 name: silicon-31 atom def: "The radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2." [] synonym: "(31)14Si" RELATED [IUPAC:] synonym: "(31)Si" RELATED [IUPAC:] synonym: "[31Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-AKLPVKDBEA" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "silicon, isotope of mass 31" RELATED [ChemIDplus:] synonym: "silicon-31" RELATED [ChEBI:] synonym: "silicon-31" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14276-49-4 "CAS Registry Number" is_a: CHEBI:27573 ! silicon atom [Term] id: CHEBI:37978 name: silicon-32 atom def: "The radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years." [] synonym: "(32)14Si" RELATED [IUPAC:] synonym: "(32)Si" RELATED [IUPAC:] synonym: "[32Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+4" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIMIQQOPSSXEZ-RNFDNDRNER" RELATED InChIKey [ChEBI:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "silicon, isotope of mass 32" RELATED [ChemIDplus:] synonym: "silicon-32" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon-32" RELATED [ChEBI:] xref: ChemIDplus:15092-72-5 "CAS Registry Number" is_a: CHEBI:27573 ! silicon atom [Term] id: CHEBI:37979 name: sulfur-32 atom def: "The stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur." [] synonym: "(32)16S" RELATED [IUPAC:] synonym: "(32)S" RELATED [IUPAC:] synonym: "[32S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-IGMARMGPEG" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfur, isotope of mass 32" RELATED [ChemIDplus:] synonym: "sulfur-32" RELATED [ChEBI:] synonym: "sulfur-32" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-32" RELATED [ChEBI:] xref: ChemIDplus:13981-57-2 "CAS Registry Number" is_a: CHEBI:26833 ! sulfur atom [Term] id: CHEBI:37980 name: sulfur-33 atom def: "The stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2." [] synonym: "(33)16S" RELATED [IUPAC:] synonym: "(33)S" RELATED [IUPAC:] synonym: "[33S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-OUBTZVSYEY" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfur, isotope of mass 33" RELATED [ChemIDplus:] synonym: "sulfur-33" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur-33" RELATED [ChEBI:] synonym: "sulphur-33" RELATED [ChEBI:] xref: ChemIDplus:14257-58-0 "CAS Registry Number" is_a: CHEBI:26833 ! sulfur atom [Term] id: CHEBI:37981 name: sulfur-34 atom def: "The stable isotope of sulfur with relative atomic mass 33.9678668 and 4.21 atom percent natural abundance." [] synonym: "(34)16S" RELATED [IUPAC:] synonym: "(34)S" RELATED [IUPAC:] synonym: "[34S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-NJFSPNSNEW" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfur, isotope of mass 34" RELATED [ChemIDplus:] synonym: "sulfur-34" RELATED [ChEBI:] synonym: "sulfur-34" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-34" RELATED [ChEBI:] xref: ChemIDplus:13965-97-4 "CAS Registry Number" is_a: CHEBI:26833 ! sulfur atom [Term] id: CHEBI:37982 name: sulfur-36 atom def: "The stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur." [] synonym: "(36)16S" RELATED [IUPAC:] synonym: "(36)S" RELATED [IUPAC:] synonym: "[36S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+4" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-RNFDNDRNEY" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfur, isotope of mass 36" RELATED [ChemIDplus:] synonym: "sulfur-36" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur-36" RELATED [ChEBI:] synonym: "sulphur-36" RELATED [ChEBI:] xref: ChemIDplus:14682-80-5 "CAS Registry Number" is_a: CHEBI:26833 ! sulfur atom [Term] id: CHEBI:37983 name: sulfur-35 atom def: "The radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days." [] synonym: "(35)16S" RELATED [IUPAC:] synonym: "(35)S" RELATED [IUPAC:] synonym: "[35S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+3" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-AKLPVKDBEH" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfur, isotope of mass 35" RELATED [ChemIDplus:] synonym: "sulfur-35" RELATED [ChEBI:] synonym: "sulfur-35" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-35" RELATED [ChEBI:] xref: ChemIDplus:15117-53-0 "CAS Registry Number" is_a: CHEBI:26833 ! sulfur atom [Term] id: CHEBI:37984 name: sulfur-37 atom def: "The radioactive isotope of sulfur with relative atomic mass 36.9711257 and half-life of 5.05 min." [] synonym: "(37)16S" RELATED [IUPAC:] synonym: "(37)S" RELATED [IUPAC:] synonym: "[37S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+5" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-BKFZFHPZEP" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfur, isotope of mass 37" RELATED [ChemIDplus:] synonym: "sulfur-37" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur-37" RELATED [ChEBI:] synonym: "sulphur-37" RELATED [ChEBI:] xref: ChemIDplus:15753-06-7 "CAS Registry Number" is_a: CHEBI:26833 ! sulfur atom [Term] id: CHEBI:37985 name: sulfur-38 atom def: "The radioactive isotope of sulfur with relative atomic mass 37.97116 and half-life of 170.3 min." [] synonym: "(38)16S" RELATED [IUPAC:] synonym: "(38)S" RELATED [IUPAC:] synonym: "[38S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+6" RELATED InChI [ChEBI:] synonym: "InChIKey=NINIDFKCEFEMDL-LZFNBGRKEW" RELATED InChIKey [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "sulfur, isotope of mass 38" RELATED [ChemIDplus:] synonym: "sulfur-38" RELATED [ChEBI:] synonym: "sulfur-38" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-38" RELATED [ChEBI:] xref: ChemIDplus:15759-21-4 "CAS Registry Number" is_a: CHEBI:26833 ! sulfur atom [Term] id: CHEBI:37986 name: lactosylceramide sulfate alt_id: CHEBI:25007 alt_id: CHEBI:6355 is_a: CHEBI:17950 ! beta-D-galactosyl-1,4-beta-D-glucosylceramide is_a: CHEBI:36477 ! sulfoglycosphingolipid [Term] id: CHEBI:37987 name: Cy3 dye synonym: "[H]C(=CC([H])=C1Cc2ccccc2N1[*])C1=[N+]([*])c2ccccc2C1" RELATED SMILES [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:37960 ! cyanine dye [Term] id: CHEBI:37988 name: micronomicin is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic relationship: has_functional_parent CHEBI:27955 ! streptamine [Term] id: CHEBI:37989 name: Cy5 dye synonym: "[H]C(C=C([H])C1=[N+]([*])c2ccccc2C1)=CC([H])=C1Cc2ccccc2N1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:37960 ! cyanine dye [Term] id: CHEBI:379896 name: 17beta-hydroxy-17-methylestra-4,9,11-trien-3-one alt_id: CHEBI:125312 alt_id: CHEBI:134469 alt_id: CHEBI:45313 alt_id: CHEBI:59645 def: "A synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors." [] synonym: "17-methyloestra-4,9,11-trien-3-one,17beta-ol" RELATED [ChEBI:] synonym: "17alpha-Methyltrienolone" RELATED [ChemIDplus:] synonym: "17beta-hydroxy-17-methylestra-4,9,11-trien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CCC3=C1C=C[C@@]1(C)[C@@]2([H])CC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "C19H24O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCCIJQPRIXGQOE-XWSJACJDBS" RELATED InChIKey [ChEBI:] synonym: "Methyltrienolone" RELATED [ChemIDplus:] synonym: "metribolona" RELATED INN [ChemIDplus:] synonym: "metribolone" RELATED INN [ChemIDplus:] synonym: "metribolonum" RELATED INN [ChemIDplus:] synonym: "R1881" RELATED [ChEBI:] synonym: "R1881 (synthetic androgen)" RELATED [ChEBI:] xref: Beilstein:2626053 "Beilstein Registry Number" xref: ChemIDplus:965-93-5 "CAS Registry Number" xref: CiteXplore:17077481 "PubMed citation" xref: Patent:NL6401555 "Patent" xref: PDBeChem:R18 "PDBeChem" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50113 ! androgen is_a: CHEBI:50786 ! anabolic androgenic steroid relationship: has_parent_hydride CHEBI:23966 ! estrane [Term] id: CHEBI:37990 name: Cy3-bifunctional dye zwitterion def: "A Cy3 dye that has formula C43H50N4O14S2." [] synonym: "1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-2-(3-{1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-3,3-dimethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene}prop-1-en-1-yl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C43H50N4O14S2" RELATED FORMULA [ChEBI:] synonym: "Cy 3" RELATED [ChemIDplus:] synonym: "Cy3 dye" RELATED [ChemIDplus:] synonym: "cyanine dye 3" RELATED [ChemIDplus:] synonym: "InChI=1/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/f/h54H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHOQEZWSNFNUSY-MSPQJVJNCX" RELATED InChIKey [ChEBI:] xref: Beilstein:9983652 "Beilstein Registry Number" xref: ChemIDplus:146397-20-8 "CAS Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37987 ! Cy3 dye relationship: is_conjugate_acid_of CHEBI:38046 ! Cy3-bifunctional dye(1-) [Term] id: CHEBI:37991 name: thienyl group synonym: "C4H3S" RELATED FORMULA [ChEBI:] synonym: "thienyl" RELATED [IUPAC:] synonym: "thiophenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51745 ! heterocyclopentadienyl group relationship: is_substituent_group_from CHEBI:30856 ! thiophene [Term] id: CHEBI:37992 name: 3-thienyl group synonym: "3-thienyl" RELATED [IUPAC:] synonym: "C4H3S" RELATED FORMULA [ChEBI:] synonym: "thiophen-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene-3-yl" RELATED [ChEBI:] is_a: CHEBI:37991 ! thienyl group [Term] id: CHEBI:37993 name: 1,1'-diethyl-2,2'-cyanine iodide def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23IN2." [] synonym: "1,1'-diethyl-2,2'-cyanine iodide" EXACT [ChemIDplus:] synonym: "1,1'-diethyl-2,2'-diquinocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-diethyl-2,2'-quinocyanine iodide" RELATED [ChemIDplus:] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C23H23IN2" RELATED FORMULA [ChEBI:] synonym: "diethylcyanine iodide" RELATED [ChemIDplus:] synonym: "InChI=1/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1/fC23H23N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMYRVMSXMHEDTL-YWVYLURLCK" RELATED InChIKey [ChEBI:] synonym: "pseudoisocyanine iodide" RELATED [ChemIDplus:] xref: Beilstein:3819880 "Beilstein Registry Number" xref: ChemIDplus:977-96-8 "CAS Registry Number" is_a: CHEBI:38003 ! 1,1'-diethyl-2,2'-cyanine halide is_a: CHEBI:50356 ! organic iodide salt [Term] id: CHEBI:37994 name: 1,1'-diethyl-2,2'-cyanine def: "A quinoline that has formula C23H23N2." [] synonym: "1,1'-diethyl-2,2'-cyanine" EXACT [ChemIDplus:] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C23H23N2" RELATED FORMULA [ChEBI:] synonym: "Decynium 22" RELATED [ChemIDplus:] synonym: "InChI=1/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGJZCWVTGOVGBS-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "pseudoisocyanine" RELATED [ChemIDplus:] xref: Beilstein:3566502 "Beilstein Registry Number" xref: ChemIDplus:20766-49-8 "CAS Registry Number" is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:37995 name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide def: "An organic iodide salt that has formula C17H21IN2." [] synonym: "4-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChEBI:] synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:] synonym: "[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C17H21IN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H21N2.HI/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/fC17H21N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QALDEYCJTBAWJV-FRNJMBMNCS" RELATED InChIKey [ChEBI:] xref: Beilstein:7106569 "Beilstein Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:38006 ! 4-(4-dimethylaminostyryl)-1-ethylpyridinium [Term] id: CHEBI:37996 name: organic thiosulfate is_a: CHEBI:26977 ! thiosulfate [Term] id: CHEBI:37997 name: homopolymer molecule def: "A macromolecule derived from one species of (real, implicit or hypothetical) monomer." [] synonym: "homopolymer" EXACT IUPAC_NAME [IUPAC:] synonym: "homopolymer molecules" RELATED [ChEBI:] synonym: "homopolymers" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:37998 name: glycolithocholic acid is_a: CHEBI:36255 ! bile acid glycine conjugate relationship: has_functional_parent CHEBI:16325 ! lithocholic acid [Term] id: CHEBI:37999 name: dithiosalicylic acid def: "A dithiocarboxylic acid that has formula C7H6OS2." [] synonym: "2-hydroxybenzenecarbodithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxydithiobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H6OS2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJQLEJAVGARHGQ-BGGKNDAXCR" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1C(S)=S" RELATED SMILES [ChEBI:] xref: Beilstein:2828634 "Beilstein Registry Number" xref: ChemIDplus:527-89-9 "CAS Registry Number" is_a: CHEBI:35736 ! dithiocarboxylic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug [Term] id: CHEBI:38000 name: uniconazole alt_id: CHEBI:325334 def: "A secondary alcohol that has formula C15H18ClN3O." [] synonym: "(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol" RELATED [ChemIDplus:] synonym: "C15H18ClN3O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C(O)C(\\n1cncn1)=C/c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=YNWVFADWVLCOPU-MDWZMJQEBY" RELATED InChIKey [ChEBI:] synonym: "Uniconazole" EXACT [ChemIDplus:] synonym: "Uniconazole-P" RELATED [ChemIDplus:] xref: Beilstein:7517240 "Beilstein Registry Number" xref: NIST Chemistry WebBook:83657-22-1 "CAS Registry Number" is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:35727 ! triazoles is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35219 ! plant growth retardant [Term] id: CHEBI:38001 name: 2,6-diaminopurine synonym: "2,6-diaminopurines" RELATED [ChEBI:] is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:38002 name: (E)-1,1'-diethyl-2,2'-cyanine def: "A 1,1'-diethyl-2,2'-cyanine that has formula C23H23N2." [] synonym: "1-ethyl-2-[(E)-(1-ethylquinolin-2(1H)-ylidene)methyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23N2" RELATED FORMULA [ChEBI:] synonym: "CCN1C(\\C=Cc2ccccc12)=C\\c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AGJZCWVTGOVGBS-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:4156095 "Beilstein Registry Number" xref: Gmelin:2145786 "Gmelin Registry Number" is_a: CHEBI:37994 ! 1,1'-diethyl-2,2'-cyanine [Term] id: CHEBI:38003 name: 1,1'-diethyl-2,2'-cyanine halide synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium halide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33958 ! halide salt is_a: CHEBI:37960 ! cyanine dye relationship: has_part CHEBI:37994 ! 1,1'-diethyl-2,2'-cyanine [Term] id: CHEBI:38004 name: 1,1'-diethyl-2,2'-cyanine chloride def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23ClN2." [] synonym: "1,1'-diethyl-2,2'-cyanine chloride" EXACT [ChemIDplus:] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-quinocyanine chloride" RELATED [ChemIDplus:] synonym: "[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C23H23ClN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H23N2.ClH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1/fC23H23N2.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHQOURYMHSSLDM-CLEIZMGCCG" RELATED InChIKey [ChEBI:] synonym: "N,N'-diethylpseudoisocyanine chloride" RELATED [ChemIDplus:] synonym: "pseudoisocyanine chloride" RELATED [ChemIDplus:] xref: Beilstein:3581586 "Beilstein Registry Number" xref: ChemIDplus:2402-42-8 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:38003 ! 1,1'-diethyl-2,2'-cyanine halide [Term] id: CHEBI:38005 name: 1,1'-diethyl-2,2'-cyanine bromide def: "A 1,1'-diethyl-2,2'-cyanine halide that has formula C23H23BrN2." [] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C23H23BrN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H23N2.BrH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1/fC23H23N2.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIYJHYMECSCDCR-BDLFKIMNCY" RELATED InChIKey [ChEBI:] xref: Beilstein:4116631 "Beilstein Registry Number" xref: ChemIDplus:1613-31-6 "CAS Registry Number" is_a: CHEBI:38003 ! 1,1'-diethyl-2,2'-cyanine halide is_a: CHEBI:48369 ! organic bromide salt [Term] id: CHEBI:38006 name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium def: "A pyridinium ion that has formula C17H21N2." [] synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium" RELATED [IUPAC:] synonym: "[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C17H21N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPZBIVKZLHGQNS-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:4143090 "Beilstein Registry Number" xref: Gmelin:1150306 "Gmelin Registry Number" is_a: CHEBI:50334 ! pyridinium ion [Term] id: CHEBI:38007 name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide def: "An organic iodide salt that has formula C17H21IN2." [] synonym: "(2-(p-(dimethylamino)styryl)ethyl)pyridinium iodide" RELATED [ChemIDplus:] synonym: "2-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChemIDplus:] synonym: "2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:] synonym: "[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C17H21IN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/fC17H21N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMAXNNVXIBDEMV-FRNJMBMNCT" RELATED InChIKey [ChEBI:] synonym: "pinaflavol" RELATED [ChemIDplus:] xref: Beilstein:4169767 "Beilstein Registry Number" xref: ChemIDplus:3785-01-1 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:38008 ! 2-(4-dimethylaminostyryl)-1-ethylpyridinium [Term] id: CHEBI:38008 name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium def: "A pyridinium ion that has formula C17H21N2." [] synonym: "2-(4-dimethylaminostyryl)-1-ethylpyridinium" EXACT [ChemIDplus:] synonym: "2-(dimethylaminostyryl)-1-ethylpyridinium" RELATED [ChemIDplus:] synonym: "2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C17H21N2" RELATED FORMULA [ChEBI:] synonym: "Daspei" RELATED [ChemIDplus:] synonym: "InChI=1/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZWMLCVBIUHDKX-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:4144847 "Beilstein Registry Number" xref: ChemIDplus:42457-53-4 "CAS Registry Number" is_a: CHEBI:50334 ! pyridinium ion [Term] id: CHEBI:38009 name: 3'',6'-di-N-acetylkanamycin A def: "A N(3'')-acetylkanamycin that has formula C22H40N4O14." [] synonym: "(1S,2R,3R,4S,6R)-3-(6-acetamido-6-deoxy-alpha-D-glucopyranosyloxy)-4,6-diamino-2-hydroxycyclohexyl 3-acetamido-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H40N4O14" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/t8-,9+,10-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1/f/h25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUAYXMGRIABALH-ARUVPYRUDC" RELATED InChIKey [ChEBI:] xref: Beilstein:4624473 "Beilstein Registry Number" is_a: CHEBI:28500 ! N(3'')-acetylkanamycin is_a: CHEBI:28725 ! N(6')-acetylkanamycin relationship: has_functional_parent CHEBI:17630 ! kanamycin A [Term] id: CHEBI:38010 name: apazone synonym: "1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine" RELATED [ChemIDplus:] synonym: "3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine" RELATED [ChemIDplus:] synonym: "5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione" RELATED [ChemIDplus:] synonym: "5-(dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Azapropazone" RELATED [ChemIDplus:] synonym: "C16H20N4O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPHPHYZQRGLTBO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:623763 "Beilstein Registry Number" xref: ChemIDplus:13539-59-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38011 ! 1,2,4-benzotriazine relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35841 ! uricosuric drug [Term] id: CHEBI:38011 name: 1,2,4-benzotriazine def: "A benzotriazine that has formula C7H5N3." [] synonym: "1,2,4-Benzotriazene" RELATED [ChemIDplus:] synonym: "1,2,4-benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc2nncnc2c1" RELATED SMILES [ChEBI:] synonym: "C7H5N3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDAXJBDYNVDMDF-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:111679 "Beilstein Registry Number" xref: ChemIDplus:254-87-5 "CAS Registry Number" is_a: CHEBI:39097 ! benzotriazine [Term] id: CHEBI:38012 name: aminoglycoside sulfate salt synonym: "aminoglycoside sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 ! organoammonium sulfate salt [Term] id: CHEBI:38013 name: alkaloid sulfate salt synonym: "alkaloid sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 ! organoammonium sulfate salt [Term] id: CHEBI:38015 name: alkylammonium sulfate synonym: "alkylammonium sulfates" RELATED [ChEBI:] is_a: CHEBI:37852 ! organoammonium sulfate salt [Term] id: CHEBI:38016 name: ethanolamine sulfate salt synonym: "ethanolamine sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 ! organoammonium sulfate salt [Term] id: CHEBI:38017 name: azaheterocycle sulfate salt synonym: "azaheterocycle sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 ! organoammonium sulfate salt [Term] id: CHEBI:38018 name: arylammonium sulfate salt synonym: "arylammonium sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 ! organoammonium sulfate salt [Term] id: CHEBI:38019 name: peptide sulfate salt synonym: "peptide sulfate salts" RELATED [ChEBI:] is_a: CHEBI:37852 ! organoammonium sulfate salt [Term] id: CHEBI:38021 name: cyanin chloride def: "An anthocyanin chloride that has formula C27H31ClO16." [] synonym: "2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside chloride" RELATED [IUPAC:] synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C27H31ClO16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1/fC27H31O16.Cl/h30-32H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDVZZZBBPRFPDG-QRDARBHFDA" RELATED InChIKey [ChEBI:] xref: Beilstein:3893276 "Beilstein Registry Number" xref: ChemIDplus:2611-67-8 "CAS Registry Number" is_a: CHEBI:38698 ! anthocyanin chlorides relationship: has_part CHEBI:3978 ! cyanin [Term] id: CHEBI:38023 name: 3-sulfolactic acid def: "The C-sulfonato derivaive of lactic acid." [] synonym: "2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-AOTPWWKUCH" RELATED InChIKey [ChEBI:] synonym: "OC(CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6900115 "Beilstein Registry Number" is_a: CHEBI:38031 ! carboxyalkanesulfonic acid relationship: has_functional_parent CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:58683 ! 3-sulfonatolactate(2-) [Term] id: CHEBI:38024 name: carboxyalkyl sulfate synonym: "carboxyalkyl sulfates" RELATED [ChEBI:] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:33576 ! sulfur-containing carboxylic acid [Term] id: CHEBI:38025 name: hydroxylamine O-sulfonic acid synonym: "hydroxylamine O-sulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid [Term] id: CHEBI:38026 name: triazinane synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "triazinane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38778 ! triazinanes [Term] id: CHEBI:38027 name: 1,3,5-triazinane def: "A triazinane that has formula C3H9N3." [] synonym: "1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1NCNCN1" RELATED SMILES [ChEBI:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "hexahydro-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "InChI=1/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LKLLNYWECKEQIB-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:635765 "Beilstein Registry Number" xref: ChemIDplus:110-90-7 "CAS Registry Number" is_a: CHEBI:38026 ! triazinane is_a: CHEBI:38779 ! 1,3,5-triazinanes [Term] id: CHEBI:38028 name: cyanuric acid alt_id: CHEBI:14042 alt_id: CHEBI:3983 alt_id: CHEBI:486335 def: "The enol tautomer of isocyanuric acid." [] synonym: "1,3,5-Triazin-2,4,6-triol" RELATED [ChEBI:] synonym: "1,3,5-triazine-2,4,6-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-trihydroxy-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "C3H3N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanuric acid" EXACT [KEGG COMPOUND:] synonym: "Cyanursaeure" RELATED [ChEBI:] synonym: "InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFSLODLOARCGLH-XRCGAZDNCQ" RELATED InChIKey [ChEBI:] synonym: "Oc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "s-2,4,6-triazinetriol" RELATED [NIST Chemistry WebBook:] synonym: "s-triazine-2,4,6-triol" RELATED [NIST Chemistry WebBook:] synonym: "sym-triazine-2,4,6-triol" RELATED [UM-BBD:] synonym: "sym-triazinetriol" RELATED [NIST Chemistry WebBook:] synonym: "triazine-2,4,6-triol" RELATED [UM-BBD:] synonym: "tricyanic acid" RELATED [NIST Chemistry WebBook:] synonym: "trihydroxycyanidine" RELATED [NIST Chemistry WebBook:] synonym: "Zyanursaeure" RELATED [ChEBI:] xref: Beilstein:607755 "Beilstein Registry Number" xref: Gmelin:217836 "Gmelin Registry Number" xref: KEGG COMPOUND:108-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C06554 "KEGG COMPOUND" xref: NIST Chemistry WebBook:504-19-8 "CAS Registry Number" xref: UM-BBD:c0163 "UM-BBD compID" is_a: CHEBI:26588 ! 1,3,5-triazines relationship: is_tautomer_of CHEBI:17696 ! isocyanuric acid [Term] id: CHEBI:38029 name: carbohydrate sulfonate synonym: "carbohydrate sulfonates" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:33554 ! organosulfonate oxoanion [Term] id: CHEBI:38030 name: L-mannitol def: "The L-enantiomer of mannitol." [] synonym: "C6H14O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBPFZTCFMRRESA-BXKVDMCEBD" RELATED InChIKey [ChEBI:] synonym: "L-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1721907 "Beilstein Registry Number" xref: ChemIDplus:643-01-6 "CAS Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: NIST Chemistry WebBook:643-01-6 "CAS Registry Number" is_a: CHEBI:29864 ! mannitol [Term] id: CHEBI:38031 name: carboxyalkanesulfonic acid synonym: "carboxyalkanesulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:33576 ! sulfur-containing carboxylic acid [Term] id: CHEBI:38032 name: carbotricyclic compound synonym: "carbotricyclic compounds" RELATED [ChEBI:] is_a: CHEBI:35294 ! carbopolycyclic compound is_a: CHEBI:51959 ! organic tricyclic compound [Term] id: CHEBI:38033 name: acenaphthylenes is_a: CHEBI:38032 ! carbotricyclic compound [Term] id: CHEBI:38034 name: aminonaphthalene synonym: "aminonaphthalenes" RELATED [ChEBI:] is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:38035 name: hydroxylamine O-sulfonate synonym: "hydroxylamine O-sulfonates" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion [Term] id: CHEBI:38036 name: sulfobenzoate synonym: "sulfobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:38037 name: methanesulfonate salt synonym: "mesylate salts" RELATED [ChEBI:] synonym: "methanesulfonate salts" RELATED [ChEBI:] is_a: CHEBI:48544 ! methanesulfonates [Term] id: CHEBI:38038 name: sulfuric amide is_a: CHEBI:37826 ! sulfuric acid derivative [Term] id: CHEBI:38039 name: Cy5-bifunctional dye synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)/f/h56H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGIODCZGPVDROX-MPMZVGHZCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37989 ! Cy5 dye [Term] id: CHEBI:38040 name: 1,2,3-triazinane def: "A triazinane that has formula C3H9N3." [] synonym: "1,2,3-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CNNNC1" RELATED SMILES [ChEBI:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYWRDHBGMCXGFY-UHFFFAOYAR" RELATED InChIKey [ChEBI:] is_a: CHEBI:38026 ! triazinane [Term] id: CHEBI:38041 name: 1,2,4-triazinane def: "A triazinane that has formula C3H9N3." [] synonym: "1,2,4-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CNNCN1" RELATED SMILES [ChEBI:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKKSBDTNICZRS-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:8477997 "Beilstein Registry Number" is_a: CHEBI:38026 ! triazinane [Term] id: CHEBI:38042 name: cyamelide def: "A trioxane that has formula C3H3N3O3." [] synonym: "1,3,5-trioxane-2,4,6-triimine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:] synonym: "Cyamelid" RELATED [ChEBI:] synonym: "InChI=1/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMEDVXJKKOXLCP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N=c1oc(=N)oc(=N)o1" RELATED SMILES [ChEBI:] xref: Gmelin:240323 "Gmelin Registry Number" is_a: CHEBI:38044 ! trioxane [Term] id: CHEBI:38043 name: 1,3,5-trioxane def: "A trioxane that has formula C3H6O3." [] synonym: "1,3,5-trioxacyclohexane" RELATED [ChemIDplus:] synonym: "1,3,5-Trioxan" RELATED [ChemIDplus:] synonym: "1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1OCOCO1" RELATED SMILES [ChEBI:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "formaldehyde, trimer" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGJSXRVXTHVRSN-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "s-trioxane" RELATED [ChemIDplus:] synonym: "sym-trioxane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:102769 "Beilstein Registry Number" xref: ChemIDplus:110-88-3 "CAS Registry Number" xref: Gmelin:2230 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-88-3 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38044 ! trioxane [Term] id: CHEBI:38044 name: trioxane synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38045 name: Cy3-monofunctional dye(1-) synonym: "[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)/p-1/fC35H40N3O10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOVMUUCAZOFIQP-JAQHCFLCCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37987 ! Cy3 dye [Term] id: CHEBI:38046 name: Cy3-bifunctional dye(1-) synonym: "[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/p-1/fC43H49N4O14S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHOQEZWSNFNUSY-LTDFDNNKCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37987 ! Cy3 dye relationship: is_conjugate_base_of CHEBI:37990 ! Cy3-bifunctional dye zwitterion [Term] id: CHEBI:38047 name: Cy5-monofunctional dye(1-) def: "A Cy5 dye that has formula C37H42N3O10S2." [] synonym: "1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C37H42N3O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)/p-1/fC37H42N3O10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXWLHDCCGVWTDZ-PECDFLKWCH" RELATED InChIKey [ChEBI:] xref: Beilstein:7330311 "Beilstein Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37989 ! Cy5 dye [Term] id: CHEBI:38048 name: alpha-hydroxyglycine def: "A hydroxy-amino acid that has formula C2H5NO3." [] synonym: "2-hydroxyglycine" RELATED [ChEBI:] synonym: "amino(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminohydroxyacetic acid" RELATED [ChemIDplus:] synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHWLPDIRXJCEJY-JSWHHWTPCV" RELATED InChIKey [ChEBI:] synonym: "NC(O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1811706 "Beilstein Registry Number" xref: ChemIDplus:4746-62-7 "CAS Registry Number" is_a: CHEBI:24662 ! hydroxy-amino acid relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:38049 name: N-hydroxyglycine def: "A N-hydroxy amino acid that has formula C2H5NO3." [] synonym: "(hydroxyamino)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:] synonym: "Hydroxyaminoacetic acid" RELATED [ChemIDplus:] synonym: "Hydroxylamino acetic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPWGWQRXHVJJRD-JLSKMEETCG" RELATED InChIKey [ChEBI:] synonym: "N-hydroxyglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "ONCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1743147 "Beilstein Registry Number" xref: ChemIDplus:3545-78-6 "CAS Registry Number" is_a: CHEBI:50760 ! N-hydroxy amino acid relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:38050 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione def: "A cyameluric acid that has formula C6H3N7O3." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKYCCOBOHDCIT-LTOSFFJOCI" RELATED InChIKey [ChEBI:] synonym: "O=c1nc2[nH]c(=O)nc3[nH]c(=O)[nH]c(n1)n23" RELATED SMILES [ChEBI:] xref: ChemIDplus:1502-46-1 "CAS Registry Number" is_a: CHEBI:38051 ! cyameluric acid relationship: is_tautomer_of CHEBI:38052 ! 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione relationship: is_tautomer_of CHEBI:38054 ! 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol [Term] id: CHEBI:38051 name: cyameluric acid synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "Cyamelursaeure" RELATED [ChEBI:] is_a: CHEBI:39193 ! heptaazaphenalene [Term] id: CHEBI:38052 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione def: "A cyameluric acid that has formula C6H3N7O3." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/f/h7,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKYCCOBOHDCIT-PWGQLVACCY" RELATED InChIKey [ChEBI:] synonym: "O=c1nc2[nH]c(=O)nc3[nH]c(=O)nc([nH]1)n23" RELATED SMILES [ChEBI:] xref: Beilstein:34555 "Beilstein Registry Number" is_a: CHEBI:38051 ! cyameluric acid relationship: is_tautomer_of CHEBI:38050 ! 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione relationship: is_tautomer_of CHEBI:38054 ! 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol [Term] id: CHEBI:38053 name: tri-s-triazine def: "A heptaazaphenalene that has formula C6H3N7." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene" EXACT IUPAC_NAME [IUPAC:] synonym: "c1nc2ncnc3ncnc(n1)n23" RELATED SMILES [ChEBI:] synonym: "C6H3N7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKZXTOPFCDDGGX-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:5529795 "Beilstein Registry Number" xref: ChemIDplus:204-34-2 "CAS Registry Number" xref: NIST Chemistry WebBook:204-34-2 "CAS Registry Number" is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:39193 ! heptaazaphenalene [Term] id: CHEBI:38054 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol def: "A cyameluric acid that has formula C6H3N7O3." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/f/h14-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKYCCOBOHDCIT-RVQYIEHVCN" RELATED InChIKey [ChEBI:] synonym: "Oc1nc2nc(O)nc3nc(O)nc(n1)n23" RELATED SMILES [ChEBI:] xref: Beilstein:542266 "Beilstein Registry Number" is_a: CHEBI:38051 ! cyameluric acid relationship: is_tautomer_of CHEBI:38050 ! 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione relationship: is_tautomer_of CHEBI:38052 ! 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione [Term] id: CHEBI:38055 name: melem def: "A heptaazaphenalene that has formula C6H6N10." [] synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,8-triamino-1,3,4,6,7,9,9b-heptaaza-phenalene" RELATED [NIST Chemistry WebBook:] synonym: "2,5,8-triamino-tri-s-triazine" RELATED [ChEBI:] synonym: "C6H6N10" RELATED FORMULA [ChEBI:] synonym: "cyamelurotriamide" RELATED [ChemIDplus:] synonym: "InChI=1/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)/f/h7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YSRVJVDFHZYRPA-ZITBCRHMCS" RELATED InChIKey [ChEBI:] synonym: "melem" EXACT [ChemIDplus:] synonym: "Nc1nc2nc(N)nc3nc(N)nc(n1)n23" RELATED SMILES [ChEBI:] synonym: "triamino-s-heptazine" RELATED [ChemIDplus:] xref: Beilstein:27284 "Beilstein Registry Number" xref: ChemIDplus:1502-47-2 "CAS Registry Number" xref: Gmelin:241276 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1502-47-2 "CAS Registry Number" is_a: CHEBI:39193 ! heptaazaphenalene [Term] id: CHEBI:38056 name: triazine def: "Any of three isomers generated by replacing three of the carbon atoms of benzene with nitrogen atoms." [] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "Triazin" RELATED [ChEBI:] synonym: "triazine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38102 ! triazines is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:50893 ! azaarene [Term] id: CHEBI:38057 name: 1,2,4-triazine def: "A member of the 1,2,4-triazines that has formula C3H3N3." [] synonym: "1,2,4-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "as-triazine" RELATED [NIST Chemistry WebBook:] synonym: "c1cnncn1" RELATED SMILES [ChEBI:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3N3/c1-2-5-6-3-4-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYADHXFMURLYQI-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:741944 "Beilstein Registry Number" xref: ChemIDplus:290-38-0 "CAS Registry Number" xref: NIST Chemistry WebBook:290-38-0 "CAS Registry Number" is_a: CHEBI:38056 ! triazine is_a: CHEBI:39410 ! 1,2,4-triazines [Term] id: CHEBI:38058 name: 1,2,3-triazine def: "A triazine that has formula C3H3N3." [] synonym: "1,2,3-triazabenzene" RELATED [ChemIDplus:] synonym: "1,2,3-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cnnnc1" RELATED SMILES [ChEBI:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3N3/c1-2-4-6-5-3-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYEUMXHLPRZUAT-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:741943 "Beilstein Registry Number" xref: ChemIDplus:289-96-3 "CAS Registry Number" xref: NIST Chemistry WebBook:289-96-3 "CAS Registry Number" is_a: CHEBI:38056 ! triazine [Term] id: CHEBI:38059 name: 1,3,5-triazine herbicide synonym: "s-triazine herbicides" RELATED [ChEBI:] synonym: "triazine herbicides" RELATED [ChEBI:] synonym: "Triazinherbizid" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:38060 name: triazine insecticide is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:38061 name: methylthio-1,3,5-triazine herbicide synonym: "methylthio-s-triazine herbicides" RELATED [ChEBI:] synonym: "methylthiotriazine herbicide" RELATED [ChEBI:] synonym: "methylthiotriazine herbicides" RELATED [ChEBI:] is_a: CHEBI:38059 ! 1,3,5-triazine herbicide is_a: CHEBI:38174 ! methylthio-1,3,5-triazine relationship: has_functional_parent CHEBI:38928 ! 6-(methylthio)-1,3,5-triazine-2,4-diamine [Term] id: CHEBI:38062 name: 2-(methylthio)-1,3,5-triazine def: "A methylthio-1,3,5-triazine that has formula C4H5N3S." [] synonym: "2-(methylsulfanyl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3S" RELATED FORMULA [ChEBI:] synonym: "CSc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WOPHAXVWACNHPM-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:113091 "Beilstein Registry Number" is_a: CHEBI:38174 ! methylthio-1,3,5-triazine [Term] id: CHEBI:38063 name: quinolizines is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:38064 name: heteroarenecarboxylate ester synonym: "heteroarenecarboxylate ester" EXACT [ChEBI:] synonym: "heteroarenecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:38065 name: chloro-1,3,5-triazine herbicide synonym: "chloro-s-triazine herbicides" RELATED [ChEBI:] synonym: "chlorotriazine herbicide" RELATED [ChEBI:] synonym: "chlorotriazine herbicides" RELATED [ChEBI:] is_a: CHEBI:38059 ! 1,3,5-triazine herbicide relationship: has_functional_parent CHEBI:27726 ! 6-chloro-1,3,5-triazine-2,4-diamine [Term] id: CHEBI:38066 name: methoxy-1,3,5-triazine herbicide synonym: "methoxy-s-triazine herbicides" RELATED [ChEBI:] synonym: "methoxytriazine herbicide" RELATED [ChEBI:] synonym: "methoxytriazine herbicides" RELATED [ChEBI:] is_a: CHEBI:38059 ! 1,3,5-triazine herbicide is_a: CHEBI:38177 ! methoxy-1,3,5-triazine relationship: has_functional_parent CHEBI:38930 ! 6-methoxy-1,3,5-triazine-2,4-diamine [Term] id: CHEBI:38067 name: propazine alt_id: CHEBI:26297 alt_id: CHEBI:34937 def: "A chloro-1,3,5-triazine herbicide that has formula C9H16ClN5." [] synonym: "2,4-bis(isopropylamino)-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "2-chloro-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST Chemistry WebBook:] synonym: "C9H16ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1nc(Cl)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJNRPILHGGKWCK-WYCIUFAECA" RELATED InChIKey [ChEBI:] synonym: "Propazine" EXACT [KEGG COMPOUND:] synonym: "Prozinex" RELATED [NIST Chemistry WebBook:] xref: Beilstein:747081 "Beilstein Registry Number" xref: ChemIDplus:139-40-2 "CAS Registry Number" xref: KEGG COMPOUND:139-40-2 "CAS Registry Number" xref: KEGG COMPOUND:C14312 "KEGG COMPOUND" xref: NIST Chemistry WebBook:139-40-2 "CAS Registry Number" xref: UM-BBD:c0253 "UM-BBD compID" is_a: CHEBI:38065 ! chloro-1,3,5-triazine herbicide is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:38068 name: antimalarial def: "A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human." [] synonym: "antimalarials" RELATED [ChEBI:] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:38069 name: cyanazine alt_id: CHEBI:23421 alt_id: CHEBI:34658 def: "A 1,3,5-triazinylamino nitrile that has formula C9H13ClN6." [] synonym: "2-([4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile" RELATED [NIST Chemistry WebBook:] synonym: "2-[[4-chloro-6-(ethylamino)-s-triazin-2-yl]amino]-2-methylpropionitrile" RELATED [NIST Chemistry WebBook:] synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Bladex" RELATED [NIST Chemistry WebBook:] synonym: "C9H13ClN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1" RELATED SMILES [ChEBI:] synonym: "Cyanazine" EXACT [KEGG COMPOUND:] synonym: "Fortrol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)/f/h12,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZZBPDKVEFVLFF-KSKJGAJJCX" RELATED InChIKey [ChEBI:] xref: Beilstein:615509 "Beilstein Registry Number" xref: ChemIDplus:21725-46-2 "CAS Registry Number" xref: KEGG COMPOUND:21725-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C14299 "KEGG COMPOUND" xref: NIST Chemistry WebBook:21725-46-2 "CAS Registry Number" xref: UM-BBD:c0176 "UM-BBD compID" is_a: CHEBI:38065 ! chloro-1,3,5-triazine herbicide is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38176 ! 1,3,5-triazinylamino nitrile [Term] id: CHEBI:38070 name: anti-arrhythmia drug def: "A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres." [] is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:38071 name: 1,3,5-triazine-2,4-diamine def: "A diamino-1,3,5-triazine that has formula C3H5N5." [] synonym: "1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "2,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "4,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "C3H5N5" RELATED FORMULA [ChEBI:] synonym: "diamino-s-triazine" RELATED [ChemIDplus:] synonym: "formoguanamine" RELATED [ChemIDplus:] synonym: "guanamine" RELATED [ChemIDplus:] synonym: "InChI=1/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)/f/h4-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZXTWGWHSMCWGA-ZSOSKALJCD" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc(N)n1" RELATED SMILES [ChEBI:] xref: Beilstein:113526 "Beilstein Registry Number" xref: ChemIDplus:504-08-5 "CAS Registry Number" is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:38072 name: methometon def: "A methoxy-1,3,5-triazine herbicide that has formula C12H23N5O3." [] synonym: "6-methoxy-N,N'-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23N5O3" RELATED FORMULA [ChEBI:] synonym: "COCCCNc1nc(NCCCOC)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWJLFUVWQAXWLE-KGCNKATMCO" RELATED InChIKey [ChEBI:] xref: Beilstein:619769 "Beilstein Registry Number" xref: ChemIDplus:1771-07-9 "CAS Registry Number" is_a: CHEBI:38066 ! methoxy-1,3,5-triazine herbicide is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:38074 name: 2-chloro-1,3,5-triazine def: "A chloro-1,3,5-triazine that has formula C3H2ClN3." [] synonym: "2-chloro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2ClN3" RELATED FORMULA [ChEBI:] synonym: "chloro-s-triazine" RELATED [ChEBI:] synonym: "Clc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTSVYUUXJSMGQC-UHFFFAOYAW" RELATED InChIKey [ChEBI:] is_a: CHEBI:38168 ! chloro-1,3,5-triazine [Term] id: CHEBI:38076 name: (1,4,8,11-tetraazacyclotetradecane)nickel(2+) def: "A coronate that has formula C10H24N4Ni." [] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(cyclam)](2+)" RELATED [IUPAC:] synonym: "[Ni++].C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "C10H24N4Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H24N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXILFUTWEUDEBZ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)" RELATED [PDBeChem:] xref: Gmelin:331998 "Gmelin Registry Number" xref: Gmelin:51594 "Gmelin Registry Number" xref: Gmelin:54841 "Gmelin Registry Number" xref: PDBeChem:MM6 "PDBeChem" is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:37442 ! coronate relationship: has_part CHEBI:37401 ! 1,4,8,11-tetraazacyclotetradecane [Term] id: CHEBI:38077 name: polypyrrole def: "A compound composed of two or more pyrrole units." [] synonym: "poly(pyrrole)s" RELATED [ChEBI:] synonym: "polypyrroles" RELATED [ChEBI:] synonym: "PPys" RELATED [ChEBI:] xref: Beilstein:8538310 "Beilstein Registry Number" is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38079 name: 1,3-dithiolane def: "A dithiolane that has formula C3H6S2." [] synonym: "1,3-dithiacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dithiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CSCS1" RELATED SMILES [ChEBI:] synonym: "C3H6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6S2/c1-2-5-3-4-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMLSAISZLJGWPP-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:102455 "Beilstein Registry Number" xref: ChemIDplus:4829-04-3 "CAS Registry Number" xref: Gmelin:82036 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4829-04-3 "CAS Registry Number" is_a: CHEBI:38335 ! dithiolane [Term] id: CHEBI:38081 name: dithiole synonym: "dithioles" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38083 name: malonate ester def: "An ester of malonic acid; any compound containing a malonate ester skeleton." [] synonym: "malonate" RELATED [ChEBI:] synonym: "malonate esters" RELATED [ChEBI:] synonym: "malonates" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30794 ! malonic acid [Term] id: CHEBI:38084 name: sulfoximide def: "Compounds having the structure RS(=O)=NR." [] synonym: "sulfoximides" RELATED [ChEBI:] synonym: "sulfoximides" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfoximines" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:38085 name: phthalide is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:38831 ! 2-benzofurans [Term] id: CHEBI:38086 name: benzoxathiole synonym: "benzoxathioles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38087 name: 2,1-benzoxathiole synonym: "2,1-benzoxathioles" RELATED [ChEBI:] is_a: CHEBI:38086 ! benzoxathiole [Term] id: CHEBI:38088 name: sultone def: "An intramolecular cyclic ester of a hydroxy sulfonic acid, analogous to lactone." [] synonym: "sultones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35701 ! ester [Term] id: CHEBI:38089 name: 15-hydroxy steroid synonym: "15-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:38090 name: 15beta-hydroxy steroid synonym: "15beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:38089 ! 15-hydroxy steroid [Term] id: CHEBI:38091 name: spirostanyl glycoside synonym: "spirostanyl glycoside" EXACT [ChEBI:] synonym: "spirostanyl glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:38092 name: cardenolide glycoside alt_id: CHEBI:23035 alt_id: CHEBI:38080 alt_id: CHEBI:38082 def: "Any 3beta-glycosylated cardenolide." [] synonym: "5alpha-cardenolide glycoside" RELATED [ChEBI:] synonym: "5beta-cardenolide glycoside" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside is_a: CHEBI:35543 ! cardanolide relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:38093 name: phenothiazines is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:38094 name: arenesulfonate ester synonym: "arenesulfonate esters" RELATED [ChEBI:] is_a: CHEBI:22713 ! arenesulfonate [Term] id: CHEBI:38095 name: diginatigenin def: "A 12beta-hydroxy steroid that has formula C23H34O6." [] synonym: "3beta,12beta,14,16beta-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DICIZKAHXOVVHI-BOYBCVSIBS" RELATED InChIKey [ChEBI:] xref: Beilstein:1666888 "Beilstein Registry Number" is_a: CHEBI:17354 ! 16beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36847 ! 12beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:38096 name: azulenes is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:38097 name: calixarenes def: "Originally macrocyclic compounds capable of assuming a basket (or " [:(1, :3-phenylene)methylene] synonym: "calixarene" RELATED [IUPAC:] synonym: "calixarenes" EXACT IUPAC_NAME [IUPAC:] synonym: "calixareno" RELATED [ChEBI:] synonym: "calixarenos" RELATED [IUPAC:] synonym: "calizarenos" RELATED [IUPAC:] is_a: CHEBI:35294 ! carbopolycyclic compound is_a: CHEBI:51197 ! calixaromatic [Term] id: CHEBI:38099 name: thiadiazoles is_a: CHEBI:25693 ! organic heteromonocyclic compound [Term] id: CHEBI:38100 name: benzenesulfinate alt_id: CHEBI:22714 alt_id: CHEBI:32405 synonym: "[O-]S(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1/fC6H5O2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEHKKBHWRAXMCH-KVKSJOPNCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:37785 ! organosulfinate relationship: is_conjugate_base_of CHEBI:32404 ! benzenesulfinic acid [Term] id: CHEBI:38101 name: organonitrogen heterocyclic compound synonym: "heterocyclic organonitrogen compounds" RELATED [ChEBI:] synonym: "organonitrogen heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:38102 name: triazines def: "Compounds based on a triazine skeleton." [] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38103 name: (7R)-salutaridinol def: "A salutaridinol that has formula C19H23NO4." [] synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-epi-salutaridinol" RELATED [ChEBI:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSADFZHWMEBHH-LPMFXHHGBH" RELATED InChIKey [ChEBI:] synonym: "salutaridinol-I" RELATED [ChEBI:] xref: Beilstein:1552913 "Beilstein Registry Number" is_a: CHEBI:26600 ! salutaridinol [Term] id: CHEBI:38104 name: oxacycle synonym: "heterocyclic organooxygen compounds" RELATED [ChEBI:] synonym: "organooxygen heterocyclic compounds" RELATED [ChEBI:] synonym: "oxacycles" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:38105 name: gitoxigenin alt_id: CHEBI:565358 def: "A 16beta-hydroxy steroid that has formula C23H34O5." [] synonym: "16beta-Hydroxydigitoxigenin" RELATED [ChemIDplus:] synonym: "3beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C23H34O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVAMXWLZJKTXFW-VQMOFDJEBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:96483 "Beilstein Registry Number" xref: ChemIDplus:545-26-6 "CAS Registry Number" is_a: CHEBI:17354 ! 16beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:38106 name: organosulfur heterocyclic compound synonym: "heterocyclic organosulfur compounds" RELATED [ChEBI:] synonym: "organosulfur heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:38107 name: trans-4-carboxymethylenebut-2-en-4-olide alt_id: CHEBI:27058 alt_id: CHEBI:32358 def: "A 4-carboxymethylenebut-2-en-4-olide that has formula C6H4O4." [] synonym: "(2Z)-(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-OKNCDVIEDF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C1OC(=O)C=C/1" RELATED SMILES [ChEBI:] synonym: "trans-4-Carboxymethylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:] xref: Beilstein:1364582 "Beilstein Registry Number" xref: KEGG COMPOUND:C12838 "KEGG COMPOUND" xref: UM-BBD:c0146 "UM-BBD compID" is_a: CHEBI:11972 ! 4-carboxymethylenebut-2-en-4-olide [Term] id: CHEBI:38108 name: azetidine-2-carboxylic acid alt_id: CHEBI:147299 def: "An azetidinecarboxylic acid that has formula C4H7NO2." [] synonym: "azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=IADUEWIQBXOCDZ-BRMMOCHJCS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCN1" RELATED SMILES [ChEBI:] xref: Beilstein:108467 "Beilstein Registry Number" xref: Beilstein:80680 "Beilstein Registry Number" is_a: CHEBI:46891 ! azetidinecarboxylic acid [Term] id: CHEBI:38109 name: (R)-azetidine-2-carboxylic acid def: "An azetidine-2-carboxylic acid that has formula C4H7NO2." [] synonym: "(2R)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=IADUEWIQBXOCDZ-BOGZQWFHDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:80679 "Beilstein Registry Number" is_a: CHEBI:38108 ! azetidine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:6198 ! (S)-azetidine-2-carboxylic acid [Term] id: CHEBI:38110 name: acyl fluoride def: "A compound consisting of an acyl group bonded to fluorine." [] synonym: "acid fluoride" RELATED [ChEBI:] synonym: "acyl fluorides" RELATED [ChEBI:] is_a: CHEBI:37579 ! acyl halide [Term] id: CHEBI:38111 name: benzoindole synonym: "benzoindoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38112 name: phenylmethanesulfonic acid is_a: CHEBI:47901 ! alkanesulfonic acid [Term] id: CHEBI:38113 name: (R,R,R)-nicotianamine def: "A nicotianamine that has formula C12H21N3O6." [] synonym: "(2R)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m1/s1/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-KMOZRSQEDD" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCN[C@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6575168 "Beilstein Registry Number" is_a: CHEBI:25520 ! nicotianamine relationship: has_functional_parent CHEBI:38109 ! (R)-azetidine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:17721 ! (S,S,S)-nicotianamine [Term] id: CHEBI:38114 name: (R,S,S)-nicotianamine def: "A nicotianamine that has formula C12H21N3O6." [] synonym: "(2R)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-CHIFUWKCDB" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6281405 "Beilstein Registry Number" is_a: CHEBI:25520 ! nicotianamine relationship: has_functional_parent CHEBI:38109 ! (R)-azetidine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:38115 ! (S,R,R)-nicotianamine [Term] id: CHEBI:38115 name: (S,R,R)-nicotianamine def: "A nicotianamine that has formula C12H21N3O6." [] synonym: "(2S)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m1/s1/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRGPXXHMOXVMMM-JXDPWPHVDY" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6611716 "Beilstein Registry Number" is_a: CHEBI:25520 ! nicotianamine relationship: has_functional_parent CHEBI:6198 ! (S)-azetidine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:38114 ! (R,S,S)-nicotianamine [Term] id: CHEBI:38116 name: sulfonamidate synonym: "sulfonamidates" RELATED [ChEBI:] is_a: CHEBI:33552 ! sulfonic acid derivative [Term] id: CHEBI:38118 name: but-2-en-4-olide alt_id: CHEBI:384661 def: "A butenolide that has formula C4H4O2." [] synonym: "2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "2-buten-4-olide" RELATED [ChemIDplus:] synonym: "2-butenolide" RELATED [ChemIDplus:] synonym: "2-oxo-2,5-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-2-butenoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha,beta-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "butenolide" RELATED [ChemIDplus:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-hydroxycrotonic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VIHAEDVKXSOUAT-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O=C1OCC=C1" RELATED SMILES [ChEBI:] xref: Beilstein:383585 "Beilstein Registry Number" xref: ChemIDplus:497-23-4 "CAS Registry Number" xref: Gmelin:773828 "Gmelin Registry Number" xref: NIST Chemistry WebBook:497-23-4 "CAS Registry Number" is_a: CHEBI:50523 ! butenolide relationship: is_tautomer_of CHEBI:38120 ! but-3-en-4-olide [Term] id: CHEBI:38119 name: brassinin alt_id: CHEBI:469220 def: "A dithiocarbamic ester that has formula C11H12N2S2." [] synonym: "Brassinine" RELATED [ChemIDplus:] synonym: "C11H12N2S2" RELATED FORMULA [ChEBI:] synonym: "CSC(=S)NCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYKQWFZDEDFELK-NDKGDYFDCA" RELATED InChIKey [ChEBI:] synonym: "methyl (1H-indol-3-ylmethyl)carbamodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (1H-indol-3-ylmethyl)dithiocarbamate" RELATED [IUPAC:] xref: Beilstein:3611293 "Beilstein Registry Number" xref: ChemIDplus:105748-59-2 "CAS Registry Number" is_a: CHEBI:24797 ! indole phytoalexin is_a: CHEBI:38129 ! dithiocarbamic ester [Term] id: CHEBI:38120 name: but-3-en-4-olide def: "A butenolide that has formula C4H4O2." [] synonym: "2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "2-furanone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxo-2,3-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-3-butenoic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-furanone" RELATED [NIST Chemistry WebBook:] synonym: "beta,gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHDGNLCLDBVESU-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O=C1CC=CO1" RELATED SMILES [ChEBI:] xref: Beilstein:1362 "Beilstein Registry Number" xref: ChemIDplus:20825-71-2 "CAS Registry Number" xref: NIST Chemistry WebBook:20825-71-2 "CAS Registry Number" is_a: CHEBI:50523 ! butenolide relationship: is_tautomer_of CHEBI:38118 ! but-2-en-4-olide [Term] id: CHEBI:38122 name: 2-chloro-4-carboxymethylenebut-2-en-1,4-olide def: "A butenolide that has formula C6H3ClO4." [] synonym: "(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C(O)=O)=C1OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSGHWJRPOXXTD-FZOZFQFYCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:50523 ! butenolide [Term] id: CHEBI:38123 name: but-2-enedial def: "A dialdehyde that has formula C4H4O2." [] synonym: "[H]C(=O)C([H])=C([H])C([H])=O" RELATED SMILES [ChEBI:] synonym: "but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEMYUOFGVHXKV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:8391537 "Beilstein Registry Number" is_a: CHEBI:38124 ! dialdehyde [Term] id: CHEBI:38124 name: dialdehyde synonym: "dialdehydes" RELATED [ChEBI:] is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:38126 name: malealdehyde def: "A but-2-enedial that has formula C4H4O2." [] synonym: "(2Z)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-butenedial" RELATED [ChemIDplus:] synonym: "[H]C(=O)\\C=C/C([H])=O" RELATED SMILES [ChEBI:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEMYUOFGVHXKV-UPHRSURJBR" RELATED InChIKey [ChEBI:] xref: Beilstein:1719539 "Beilstein Registry Number" xref: Beilstein:1719540 "Beilstein Registry Number" xref: ChemIDplus:3675-13-6 "CAS Registry Number" is_a: CHEBI:38123 ! but-2-enedial [Term] id: CHEBI:38127 name: thiocarbamic ester is_a: CHEBI:26959 ! thiocarboxylic ester [Term] id: CHEBI:38128 name: monothiocarbamic ester is_a: CHEBI:38127 ! thiocarbamic ester [Term] id: CHEBI:38129 name: dithiocarbamic ester is_a: CHEBI:38127 ! thiocarbamic ester [Term] id: CHEBI:38130 name: brussalexin A def: "A monothiocarbamic ester that has formula C13H14N2OS." [] synonym: "C13H14N2OS" RELATED FORMULA [ChEBI:] synonym: "C=CCNC(=O)SCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=OBOJQFIBBALTIN-YHMJCDSICS" RELATED InChIKey [ChEBI:] synonym: "S-(1H-indol-3-ylmethyl) allylthiocarbamate" RELATED [ChEBI:] synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylcarbamothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylthiocarbamate" RELATED [IUPAC:] is_a: CHEBI:24797 ! indole phytoalexin is_a: CHEBI:38128 ! monothiocarbamic ester [Term] id: CHEBI:38131 name: lactol def: "Cyclic hemiacetals formed by intramolecular addition of a hydroxy group to an aldehydic or ketonic carbonyl group. They are thus 1-oxacycloalkan-2-ols or unsaturated analogues." [] synonym: "lactol" EXACT [IUPAC:] synonym: "lactols" EXACT IUPAC_NAME [IUPAC:] synonym: "lactols" RELATED [ChEBI:] is_a: CHEBI:5653 ! hemiacetal [Term] id: CHEBI:38132 name: indanone alt_id: CHEBI:53096 def: "An ortho-fused bicyclic compound consisting of a benzene ring fused to a cyclopentanone." [] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "indone" RELATED [ChEBI:] is_a: CHEBI:24789 ! indanones [Term] id: CHEBI:38133 name: naphthalenediol is_a: CHEBI:23783 ! naphthalenediols [Term] id: CHEBI:38135 name: naphthalene-2,3-diol alt_id: CHEBI:440400 def: "A naphthalenediol that has formula C10H8O2." [] synonym: "2,3-dihydroxynaphthalene" RELATED [ChemIDplus:] synonym: "2,3-naphthalenediol" RELATED [NIST Chemistry WebBook:] synonym: "C10H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRNGUTKWMSBIBF-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "naphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1cc2ccccc2cc1O" RELATED SMILES [ChEBI:] xref: Beilstein:742375 "Beilstein Registry Number" xref: ChemIDplus:92-44-4 "CAS Registry Number" xref: Gmelin:3807 "Gmelin Registry Number" xref: NIST Chemistry WebBook:92-44-4 "CAS Registry Number" is_a: CHEBI:38133 ! naphthalenediol [Term] id: CHEBI:38136 name: 8-methylnaphthalene-1,2-diol alt_id: CHEBI:18892 alt_id: CHEBI:34051 def: "A methylnaphthalene that has formula C11H10O2." [] synonym: "8-methylnaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc2ccc(O)c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KYYXBLAPBDWXFX-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14084 "KEGG COMPOUND" xref: UM-BBD:c0715 "UM-BBD compID" is_a: CHEBI:23783 ! naphthalenediols is_a: CHEBI:25324 ! methylnaphthalenes relationship: has_functional_parent CHEBI:17435 ! naphthalene-1,2-diol [Term] id: CHEBI:38137 name: (1-naphthyl)methanol alt_id: CHEBI:19054 alt_id: CHEBI:34092 alt_id: CHEBI:353231 def: "A naphthylmethanol that has formula C11H10O." [] synonym: "(naphthalen-1-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxymethylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "1-menaphthyl alcohol" RELATED [ChemIDplus:] synonym: "1-Naphthalenemethanol" RELATED [KEGG COMPOUND:] synonym: "1-naphthylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-naphthylmethyl alcohol" RELATED [ChemIDplus:] synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PBLNHHSDYFYZNC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1-methanol" RELATED [ChemIDplus:] synonym: "OCc1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:2042532 "Beilstein Registry Number" xref: ChemIDplus:4780-79-4 "CAS Registry Number" xref: KEGG COMPOUND:4780-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C14089 "KEGG COMPOUND" xref: NIST Chemistry WebBook:4780-79-4 "CAS Registry Number" xref: UM-BBD:c0720 "UM-BBD compID" is_a: CHEBI:38138 ! naphthylmethanol [Term] id: CHEBI:38138 name: naphthylmethanol is_a: CHEBI:24721 ! hydroxymethylnaphthalene [Term] id: CHEBI:38139 name: (1S,2R)-1,2-dihydronaphthalene-1,2-diol def: "A cis-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." [] synonym: "(1S,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-ZJUUUORDBW" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=Cc2ccccc2[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5377369 "Beilstein Registry Number" is_a: CHEBI:15561 ! cis-1,2-dihydronaphthalene-1,2-diol relationship: is_enantiomer_of CHEBI:44343 ! (1R,2S)-1,2-dihydronaphthalene-1,2-diol [Term] id: CHEBI:3814 name: colestipol synonym: "InChI=1/C4H13N3.C3H5ClO/c5-1-3-7-4-2-6;4-1-3-2-5-3/h7H,1-6H2;3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKSIFTCLOJYEOB-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:51349 ! polyamine is_a: CHEBI:53310 ! copolymer relationship: has_role CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:38140 name: (1R,2R)-1,2-dihydronaphthalene-1,2-diol def: "A trans-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." [] synonym: "(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-NXEZZACHBX" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=Cc2ccccc2[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1366285 "Beilstein Registry Number" is_a: CHEBI:27039 ! trans-1,2-dihydronaphthalene-1,2-diol relationship: is_enantiomer_of CHEBI:28809 ! (1S,2S)-1,2-dihydronaphthalene-1,2-diol [Term] id: CHEBI:38141 name: dihydronaphthalene synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:29828-28-2 "CAS Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon [Term] id: CHEBI:38142 name: 1,2-dihydronaphthalene def: "A dihydronaphthalene that has formula C10H10." [] synonym: "1,2-dialin" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "Delta(1)-dialin" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KEIFWROAQVVDBN-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1851372 "Beilstein Registry Number" xref: ChemIDplus:447-53-0 "CAS Registry Number" xref: Gmelin:533563 "Gmelin Registry Number" xref: NIST Chemistry WebBook:447-53-0 "CAS Registry Number" is_a: CHEBI:38141 ! dihydronaphthalene [Term] id: CHEBI:38143 name: 1,4-dihydronaphthalene def: "A dihydronaphthalene that has formula C10H10." [] synonym: "1,4-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1C=CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUPIVZHYVSCYLX-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2038640 "Beilstein Registry Number" xref: ChemIDplus:612-17-9 "CAS Registry Number" xref: Gmelin:1601335 "Gmelin Registry Number" xref: NIST Chemistry WebBook:612-17-9 "CAS Registry Number" is_a: CHEBI:38141 ! dihydronaphthalene [Term] id: CHEBI:38144 name: 4a,8a-dihydronaphthalene def: "A dihydronaphthalene that has formula C10H10." [] synonym: "4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1=CC2C=CC=CC2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKKDGVKAXUQEB-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:2551908 "Beilstein Registry Number" is_a: CHEBI:38141 ! dihydronaphthalene [Term] id: CHEBI:38145 name: cis-4a,8a-dihydronaphthalene def: "A 4a,8a-dihydronaphthalene that has formula C10H10." [] synonym: "(4as,8as)-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C=CC=C[C@]1([H])C=CC=C2" RELATED SMILES [ChEBI:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "cis-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKKDGVKAXUQEB-AOOOYVTPBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2203621 "Beilstein Registry Number" is_a: CHEBI:38144 ! 4a,8a-dihydronaphthalene [Term] id: CHEBI:38146 name: trans-4a,8a-dihydronaphthalene def: "A 4a,8a-dihydronaphthalene that has formula C10H10." [] synonym: "(4ar,8ar)-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C=CC=C[C@@]1([H])C=CC=C2" RELATED SMILES [ChEBI:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10-" RELATED InChI [ChEBI:] synonym: "InChIKey=VWKKDGVKAXUQEB-MGCOHNPYBY" RELATED InChIKey [ChEBI:] synonym: "trans-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2203620 "Beilstein Registry Number" is_a: CHEBI:38144 ! 4a,8a-dihydronaphthalene [Term] id: CHEBI:38147 name: cardiotonic drug def: "A drug that has a strengthening effect on the heart or that can increase cardiac output." [] synonym: "cardiotonic drugs" RELATED [ChEBI:] is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:38148 name: cannogenin def: "A 19-oxo steroid that has formula C23H32O5." [] synonym: "3beta,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O" RELATED SMILES [ChEBI:] synonym: "C23H32O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNTNUSUPTSNMNJ-NNNAONFXBP" RELATED InChIKey [ChEBI:] xref: Beilstein:1299269 "Beilstein Registry Number" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid is_a: CHEBI:38149 ! 19-oxo steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:38149 name: 19-oxo steroid synonym: "19-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:38150 name: enterobactin(6-) synonym: "3,3',3''-{[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(iminocarbonyl)}tribenzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]" RELATED SMILES [ChEBI:] synonym: "C30H21N3O15" RELATED FORMULA [ChEBI:] synonym: "ent(6-)" RELATED [ChEBI:] synonym: "InChI=1/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-6/t16-,17-,18-/m0/s1/fC30H21N3O15/h34-39h,31-33H/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=SERBHKJMVBATSJ-MNRXQIQQDF" RELATED InChIKey [ChEBI:] xref: Gmelin:2491631 "Gmelin Registry Number" relationship: has_role CHEBI:26672 ! siderophore relationship: is_conjugate_base_of CHEBI:28855 ! enterobactin [Term] id: CHEBI:38151 name: ferrienterobactin synonym: "[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-3/t16-,17-,18-;/m0./s1/fC30H24N3O15.Fe/h34-39h,31-33H2;/q-3;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NGILTSZTOFYVBF-DQRLZZMEDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:33892 ! iron coordination entity relationship: is_conjugate_acid_of CHEBI:28199 ! ferrienterobactin(3-) [Term] id: CHEBI:38152 name: (-)-11-hydroxy-9,10-dihydrojasmonic acid alt_id: CHEBI:18470 alt_id: CHEBI:37435 def: "A dihydrojasmonic acid that has formula C12H20O4." [] synonym: "[(1R,2R)-2-(4-hydroxypentyl)-3-oxocyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h8-10,13H,2-7H2,1H3,(H,15,16)/t8?,9-,10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJPORBFEYXKGKA-ILHSKDJRDI" RELATED InChIKey [ChEBI:] xref: Beilstein:6970652 "Beilstein Registry Number" is_a: CHEBI:23747 ! dihydrojasmonic acid is_a: CHEBI:25754 ! oxo carboxylic acid relationship: has_functional_parent CHEBI:18292 ! jasmonic acid [Term] id: CHEBI:38153 name: (R,R,R)-avenic acid A def: "An avenic acid A that has formula C12H22N2O8." [] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m1/s1/f/h17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKMQOBHQMWLLR-RCQYWBITDS" RELATED InChIKey [ChEBI:] synonym: "N-[(3R)-3-carboxy-3-{[(3R)-3-carboxy-3-hydroxypropyl]amino}propyl]-D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5298478 "Beilstein Registry Number" is_a: CHEBI:22678 ! avenic acid A relationship: is_enantiomer_of CHEBI:38154 ! (S,S,S)-avenic acid A [Term] id: CHEBI:38154 name: (S,S,S)-avenic acid A def: "An avenic acid A that has formula C12H22N2O8." [] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1/f/h17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKMQOBHQMWLLR-FDVMLGMFDW" RELATED InChIKey [ChEBI:] synonym: "N-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5298479 "Beilstein Registry Number" xref: Beilstein:5298480 "Beilstein Registry Number" is_a: CHEBI:22678 ! avenic acid A relationship: has_role CHEBI:38155 ! phytosiderophore relationship: is_enantiomer_of CHEBI:38153 ! (R,R,R)-avenic acid A [Term] id: CHEBI:38155 name: phytosiderophore alt_id: CHEBI:26122 alt_id: CHEBI:38117 def: "Any of low-molecular-mass iron(III)-chelating compounds produced by plants for the purpose of the transport and sequestration of iron." [] synonym: "Phytosiderophor" RELATED [ChEBI:] synonym: "phytosiderophores" RELATED [ChEBI:] is_a: CHEBI:24028 ! iron(3+) chelator is_a: CHEBI:24874 ! iron ionophore [Term] id: CHEBI:38156 name: avenic acid B def: "A dicarboxylic acid that has formula C8H15NO6." [] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YVTYLIZWVFUUMH-NEIWIOPEDV" RELATED InChIKey [ChEBI:] synonym: "N-[(3S)-3-carboxy-3-hydroxypropyl]-L-homoserine" RELATED [ChEBI:] synonym: "OCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5016172 "Beilstein Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:38157 name: iron chelator is_a: CHEBI:38161 ! chelator [Term] id: CHEBI:38158 name: 3-hydroxymugineic acid synonym: "3-HMA" RELATED [ChemIDplus:] synonym: "3-hydroxymugineic acid" EXACT [ChemIDplus:] synonym: "4-[(2S,3R)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1/f/h18,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPIOQLJXMZWNFJ-LEONGQAZDB" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:74235-23-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:25426 ! mugineic acid [Term] id: CHEBI:38159 name: 3-epi-3-hydroxy-2'-deoxymugineic acid def: "A mugineic acid that has formula C12H20N2O8." [] synonym: "(2S,3S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-3-hydroxyazetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-epihydroxy-2'-deoxymugineic acid" RELATED [UniProt:] synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1/f/h17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYFTKWTXJZWBK-QKCMVPICDD" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25427 ! mugineic acids relationship: has_functional_parent CHEBI:25426 ! mugineic acid relationship: is_conjugate_acid_of CHEBI:58684 ! 3-epi-3-hydroxy-2'-deoxymugineate [Term] id: CHEBI:38160 name: 3''-deamino-3''-oxonicotianamine def: "A mugineic acid that has formula C12H18N2O7." [] synonym: "(2S)-1-{(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl}azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBHIGYNXQIUQY-CJRRTVQHDX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7825879 "Beilstein Registry Number" is_a: CHEBI:25427 ! mugineic acids relationship: is_conjugate_acid_of CHEBI:58685 ! 3''-deamino-3''-oxonicotianaminium(1-) [Term] id: CHEBI:38161 name: chelator alt_id: CHEBI:23090 alt_id: CHEBI:3585 alt_id: CHEBI:6789 def: "A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate." [] synonym: "Chelating agent" RELATED [KEGG COMPOUND:] synonym: "chelating agents" RELATED [ChEBI:] synonym: "chelators" RELATED [ChEBI:] synonym: "complexon" RELATED [ChEBI:] synonym: "Metal chelator" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00917 "KEGG COMPOUND" xref: KEGG COMPOUND:C02169 "KEGG COMPOUND" is_a: CHEBI:52214 ! ligand [Term] id: CHEBI:38162 name: iron(2+) chelator is_a: CHEBI:38157 ! iron chelator [Term] id: CHEBI:38163 name: organic heterotetracyclic compound synonym: "organic heterotetracyclic compounds" RELATED [ChEBI:] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:38164 name: organic heteropentacyclic compound synonym: "organic heteropentacyclic compounds" RELATED [ChEBI:] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:38165 name: organic heterooctacyclic compound synonym: "organic heterooctacyclic compounds" RELATED [ChEBI:] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:38166 name: organic heteropolycyclic compound alt_id: CHEBI:25429 alt_id: CHEBI:38075 synonym: "organic heteropolycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33671 ! heteropolycyclic compound [Term] id: CHEBI:38167 name: physcion alt_id: CHEBI:161248 synonym: "1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-Dihydroxy-3-methoxy-6-methylanthraquinone" RELATED [ChemIDplus:] synonym: "C16H12O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FFWOKTFYGVYKIR-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Physcione" RELATED [ChemIDplus:] xref: Beilstein:1915778 "Beilstein Registry Number" xref: ChemIDplus:521-61-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:9427 ! 2-methylanthraquinone [Term] id: CHEBI:38168 name: chloro-1,3,5-triazine synonym: "chloro-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:38169 name: monoamino-1,3,5-triazine synonym: "monoamino-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38170 name: diamino-1,3,5-triazine synonym: "diamino-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38171 name: nitro-1,3,5-triazine synonym: "nitro-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38172 name: monohydroxy-1,3,5-triazine synonym: "monohydroxy-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38173 name: dihydroxy-1,3,5-triazine synonym: "dihydroxy-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38174 name: methylthio-1,3,5-triazine synonym: "methylthio-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38175 name: triamino-1,3,5-triazine synonym: "triamino-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38176 name: 1,3,5-triazinylamino nitrile synonym: "1,3,5-triazinylamino nitriles" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38177 name: methoxy-1,3,5-triazine synonym: "methoxy-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38178 name: strophanthidin alt_id: CHEBI:282909 def: "A 19-oxo steroid that has formula C23H32O6." [] synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Hydroxy-19-oxodigitoxigenin" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "C23H32O6" RELATED FORMULA [ChEBI:] synonym: "Convallatoxigenin" RELATED [ChemIDplus:] synonym: "Corchorgenin" RELATED [ChemIDplus:] synonym: "Corchorin" RELATED [ChemIDplus:] synonym: "Corchoside A aglycon" RELATED [ChemIDplus:] synonym: "Corchsularin" RELATED [ChemIDplus:] synonym: "Erysimupicrone" RELATED [ChemIDplus:] synonym: "InChI=1/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODJLBQGVINUMMR-HZXDTFASBJ" RELATED InChIKey [ChEBI:] synonym: "Strophanthidin K" RELATED [ChemIDplus:] synonym: "Strophanthidine" RELATED [ChemIDplus:] xref: Beilstein:97859 "Beilstein Registry Number" xref: ChemIDplus:66-28-4 "CAS Registry Number" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid is_a: CHEBI:38149 ! 19-oxo steroid is_a: CHEBI:38195 ! 5beta-hydroxy steroid relationship: has_functional_parent CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:38179 name: monocyclic heteroarene synonym: "monocyclic heteroarenes" RELATED [ChEBI:] is_a: CHEBI:33833 ! heteroarene [Term] id: CHEBI:38180 name: polycyclic heteroarene synonym: "polycyclic heteroarenes" RELATED [ChEBI:] is_a: CHEBI:33833 ! heteroarene [Term] id: CHEBI:38181 name: pyridinemonocarboxylate synonym: "pyridinemonocarboxylates" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38182 name: monohydroxypyridine synonym: "monohydroxypyridines" RELATED [ChEBI:] is_a: CHEBI:24745 ! hydroxypyridine [Term] id: CHEBI:38183 name: pyridone synonym: "pyridones" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38184 name: picolinate is_a: CHEBI:38181 ! pyridinemonocarboxylate relationship: is_conjugate_base_of CHEBI:28747 ! picolinic acid [Term] id: CHEBI:38186 name: isonicotinate is_a: CHEBI:38181 ! pyridinemonocarboxylate relationship: is_conjugate_base_of CHEBI:6032 ! isonicotinic acid [Term] id: CHEBI:38187 name: pyridinecarbaldehyde synonym: "pyridinecarbaldehydes" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:49104 ! heteroarenecarbaldehyde [Term] id: CHEBI:38188 name: pyridinium salt synonym: "pyridinium salts" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38189 name: pyridine N-oxides is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35580 ! N-oxide [Term] id: CHEBI:38190 name: 5-fluorocytidine alt_id: CHEBI:599323 def: "A cytidine that has formula C9H12FN3O5." [] synonym: "5-fluorocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12FN3O5" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=STRZQWQNZQMHQR-OJZCRSBFDS" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:621109 "Beilstein Registry Number" xref: Beilstein:621779 "Beilstein Registry Number" xref: ChemIDplus:2341-22-2 "CAS Registry Number" is_a: CHEBI:23524 ! cytidines is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:38192 name: pyranopyridine synonym: "pyranopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38193 name: phenylpyridine synonym: "phenylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38194 name: 5alpha-hydroxy steroid synonym: "5alpha-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36848 ! 5-hydroxy steroid [Term] id: CHEBI:38195 name: 5beta-hydroxy steroid synonym: "5beta-hydroxy steroids" RELATED [ChEBI:] is_a: CHEBI:36848 ! 5-hydroxy steroid [Term] id: CHEBI:38196 name: hydroxymethylpyridine synonym: "hydroxymethylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38197 name: furopyridine synonym: "furopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38198 name: aminoalkylpyridine synonym: "aminoalkylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38199 name: chlorophyll d def: "A chlorophyll that has formula C54H70MgN4O6." [] synonym: "[H]C(=O)c1c(C)c2\\C=C3/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=c4c(C(=O)[C@@H]3C(=O)OC)c(C)c3=CC5=N\\C(=C/c1n2[Mg]n43)\\C(C)=C5CC" RELATED SMILES [ChEBI:] synonym: "C54H70MgN4O6" RELATED FORMULA [ChEBI:] synonym: "chlorophyll d" EXACT [JCBN:] synonym: "InChI=1/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1/fC54H70N4O6.Mg/q-2;m/b33-24+,41-26-,42-27-,43-26-,44-28-,45-28-,46-27-,51-49-;" RELATED InChI [ChEBI:] synonym: "InChIKey=QXWRYZIMSXOOPY-ZVENOTPDDT" RELATED InChIKey [ChEBI:] xref: Beilstein:9543799 "Beilstein Registry Number" xref: ChemIDplus:519-63-1 "CAS Registry Number" is_a: CHEBI:28966 ! chlorophyll [Term] id: CHEBI:38200 name: astilbin alt_id: CHEBI:545819 alt_id: CHEBI:582408 def: "An alpha-L-rhamnoside that has formula C21H22O11." [] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22O11" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZROGCCBNZBKLEL-MPRHSVQHBV" RELATED InChIKey [ChEBI:] xref: Beilstein:100564 "Beilstein Registry Number" xref: ChemIDplus:29838-67-3 "CAS Registry Number" is_a: CHEBI:27848 ! alpha-L-rhamnoside relationship: has_functional_parent CHEBI:17948 ! (+)-taxifolin relationship: is_enantiomer_of CHEBI:27669 ! neoastilbin [Term] id: CHEBI:38201 name: bacteriochlorophyll alt_id: CHEBI:22687 alt_id: CHEBI:2977 def: "Chlorophylls of photosynthetic bacteria." [] synonym: "Bacterio-chlorophylls" RELATED [KEGG COMPOUND:] synonym: "bacteriochlorophyll" EXACT [JCBN:] synonym: "bacteriochlorophylls" RELATED [ChEBI:] xref: KEGG COMPOUND:C05799 "KEGG COMPOUND" is_a: CHEBI:28966 ! chlorophyll [Term] id: CHEBI:38202 name: chlorophyll c1 def: "A chlorophyll that has formula C35H30MgN4O5." [] synonym: "C35H30MgN4O5" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C(C(\\C=C\\C(O)=O)=C/5C)C5=c6c(C(=O)C5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "chlorophyll c1" EXACT [JCBN:] synonym: "InChI=1/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,10-14,31H,1,9H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/fC35H30N4O5.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=DGNIJJSSARBJSH-AXOGAJIQDS" RELATED InChIKey [ChEBI:] xref: Beilstein:5801077 "Beilstein Registry Number" xref: Beilstein:6996880 "Beilstein Registry Number" xref: COMe:MOL000011 "COMe" is_a: CHEBI:28966 ! chlorophyll [Term] id: CHEBI:38203 name: chlorophyll c2 def: "A chlorophyll that has formula C35H28MgN4O5." [] synonym: "C35H28MgN4O5" RELATED FORMULA [ChEBI:] synonym: "chlorophyll c2" EXACT [JCBN:] synonym: "COC(=O)C1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(\\C=C\\C(O)=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-14,31H,1-2H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/fC35H28N4O5.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRBYWCRXZZVLY-NROKADSRDB" RELATED InChIKey [ChEBI:] xref: Beilstein:5801049 "Beilstein Registry Number" xref: Beilstein:6996841 "Beilstein Registry Number" xref: COMe:MOL000010 "COMe" is_a: CHEBI:28966 ! chlorophyll [Term] id: CHEBI:38204 name: pyridinethione synonym: "pyridinethiones" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38205 name: pyridinethiol synonym: "pyridinethiols" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38206 name: chlorophyllide alt_id: CHEBI:13975 alt_id: CHEBI:23160 alt_id: CHEBI:3634 def: "Chlorophylls lacking the terpenoid side chain such as phytyl or farnesyl." [] synonym: "a chlorophyllide" RELATED [UniProt:] synonym: "Chlorophyllid" RELATED [ChEBI:] synonym: "chlorophyllides" RELATED [ChEBI:] is_a: CHEBI:28966 ! chlorophyll [Term] id: CHEBI:38207 name: aminopyridine def: "Compounds containing a pyridine skeleton substituted by one or more amine groups." [] synonym: "aminopyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38208 name: aminoacylpyridine synonym: "aminoacylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38209 name: chlorophyllide b def: "A chlorophyllide that has formula C35H32MgN4O6." [] synonym: "[H]C(=O)C1=C(CC)C2=N\\C\\1=C/c1c(C=C)c(C)c3\\C=C4/N=C([C@@H](CCC(O)=O)[C@@H]4C)C4=c5c(C(=O)[C@@H]4C(=O)OC)c(C)c(=C2)n5[Mg]n13" RELATED SMILES [ChEBI:] synonym: "C35H32MgN4O6" RELATED FORMULA [ChEBI:] synonym: "Chlorophyllid b" RELATED [ChEBI:] synonym: "chlorophyllide b" EXACT [JCBN:] synonym: "InChI=1/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1/fC35H32N4O6.Mg/h41H;/q-2;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=QPDWBRHRBKXUNS-GIJTZDAJDU" RELATED InChIKey [ChEBI:] xref: Beilstein:10054580 "Beilstein Registry Number" xref: Beilstein:8967487 "Beilstein Registry Number" xref: ChemIDplus:14428-12-7 "CAS Registry Number" is_a: CHEBI:38206 ! chlorophyllide relationship: is_conjugate_acid_of CHEBI:58686 ! chlorophyllide b(2-) [Term] id: CHEBI:38210 name: aminonaphthalenesulfonic acid def: "A naphthalenesulfonic acid having at least one amino substituent." [] synonym: "aminonaphthalenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:36336 ! naphthalenesulfonic acid is_a: CHEBI:38034 ! aminonaphthalene [Term] id: CHEBI:38211 name: potassium bromate def: "A bromate salt that has formula BrKO3." [] synonym: "[K+].[O-]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "BrKO3" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "BrO3.K" RELATED FORMULA [ChemIDplus:] synonym: "Bromic acid, potassium salt" RELATED [ChemIDplus:] synonym: "InChI=1/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1/fBrO3.K/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OCATYIAKPYKMPG-RERGACQYCO" RELATED InChIKey [ChEBI:] synonym: "potassium bromate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium trioxobromate" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7758-01-2 "CAS Registry Number" xref: Gmelin:15380 "Gmelin Registry Number" is_a: CHEBI:22923 ! bromate salts is_a: CHEBI:26218 ! potassium salt [Term] id: CHEBI:38213 name: methapyrilene hydrochloride synonym: "2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine monohydrochloride" RELATED [ChemIDplus:] synonym: "C14H19N3S.ClH" RELATED FORMULA [ChemIDplus:] synonym: "C14H20ClN3S" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCN(Cc1cccs1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BONORRGKLJBGRV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Methoxylene" RELATED [ChemIDplus:] synonym: "methypyrilene hydrochloride" RELATED [ChEBI:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Thenylene hydrochloride" RELATED [ChemIDplus:] synonym: "Thenylpyramine hydrochloride" RELATED [ChemIDplus:] xref: ChemIDplus:135-23-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:6820 ! methapyrilene [Term] id: CHEBI:38214 name: monuron alt_id: CHEBI:553517 def: "An urea that has formula C9H11ClN2O." [] synonym: "1,1-Dimethyl-3-(p-chlorophenyl)urea" RELATED [ChemIDplus:] synonym: "3-(4-chlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-Chlorophenyl)-1,1-dimethylurea" RELATED [ChemIDplus:] synonym: "C9H11ClN2O" RELATED FORMULA [ChemIDplus:] synonym: "CMU" RELATED [NIST Chemistry WebBook:] synonym: "CN(C)C(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BMLIZLVNXIYGCK-WXRBYKJCCS" RELATED InChIKey [ChEBI:] synonym: "N'-(4-chlorophenyl)-N,N-dimethylurea" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-N'-(4-chlorophenyl)urea" RELATED [ChemIDplus:] synonym: "N-(4-chlorophenyl)-N',N'-dimethylurea" RELATED [IUPAC:] xref: Beilstein:2097922 "Beilstein Registry Number" xref: ChemIDplus:150-68-5 "CAS Registry Number" xref: NIST Chemistry WebBook:150-68-5 "CAS Registry Number" is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:38215 name: calcium channel blocker def: "One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools." [] synonym: "calcium channel blockers" RELATED [ChEBI:] is_a: CHEBI:38808 ! calcium channel modulator [Term] id: CHEBI:38216 name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) def: "A naphthalenemonosulfonate that has formula C32H22N6O6S2." [] synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H22N6O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2/fC32H22N6O6S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HFHIDKQMGIGARX-YXEGHNRMCV" RELATED InChIKey [ChEBI:] synonym: "Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1838279 "Beilstein Registry Number" xref: Gmelin:340935 "Gmelin Registry Number" is_a: CHEBI:25471 ! naphthalenemonosulfonate relationship: is_conjugate_base_of CHEBI:38217 ! 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) [Term] id: CHEBI:38217 name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) alt_id: CHEBI:291121 def: "A naphthalenesulfonic acid that has formula C32H24N6O6S2." [] synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H24N6O6S2" RELATED FORMULA [ChEBI:] synonym: "congo red" RELATED [ChEMBL:] synonym: "InChI=1/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/f/h39,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFHIDKQMGIGARX-OMUGOUEZCC" RELATED InChIKey [ChEBI:] synonym: "Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:741249 "Beilstein Registry Number" xref: Gmelin:287844 "Gmelin Registry Number" is_a: CHEBI:36336 ! naphthalenesulfonic acid relationship: is_conjugate_acid_of CHEBI:38216 ! 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) [Term] id: CHEBI:38218 name: isophthalonitrile def: "A nitrile that has formula C8H4N2." [] synonym: "1,3-Benzenedicarbonitrile" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Dicyanobenzene" RELATED [ChemIDplus:] synonym: "3-Cyanobenzonitrile" RELATED [ChemIDplus:] synonym: "benzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H4N2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=LAQPNDIUHRHNCV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "IPN" RELATED [NIST Chemistry WebBook:] synonym: "Isophthalodinitrile" RELATED [NIST Chemistry WebBook:] synonym: "m-Dicyanobenzene" RELATED [ChemIDplus:] synonym: "N#Cc1cccc(c1)C#N" RELATED SMILES [ChEBI:] xref: Beilstein:2038364 "Beilstein Registry Number" xref: ChemIDplus:626-17-5 "CAS Registry Number" xref: NIST Chemistry WebBook:626-17-5 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile relationship: has_functional_parent CHEBI:30802 ! isophthalic acid [Term] id: CHEBI:38219 name: naphthionic acid alt_id: CHEBI:194719 def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." [] synonym: "1-naphthylamine-4-sulfonic acid" RELATED [ChemIDplus:] synonym: "4-amino-1-naphthalene sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-aminonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminonaphthalin-1-sulfonsaeure" RELATED [ChEBI:] synonym: "alpha-naphthylamine-4-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthylamine-p-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NRZRRZAVMCAKEP-XWKXFZRBCF" RELATED InChIKey [ChEBI:] synonym: "naphthionic acid" EXACT [ChemIDplus:] synonym: "Naphthionsaeure" RELATED [ChEBI:] synonym: "Nc1ccc(c2ccccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Piria's acid" RELATED [ChemIDplus:] synonym: "Piria-Saeure" RELATED [ChEBI:] xref: Beilstein:1971299 "Beilstein Registry Number" xref: ChemIDplus:84-86-6 "CAS Registry Number" xref: Gmelin:241888 "Gmelin Registry Number" xref: NIST Chemistry WebBook:84-86-6 "CAS Registry Number" is_a: CHEBI:38210 ! aminonaphthalenesulfonic acid [Term] id: CHEBI:38220 name: methanimine def: "An aldimine that has formula CH3N." [] synonym: "C=N" RELATED SMILES [ChEBI:] synonym: "CH3N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH3N/c1-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WDWDWGRYHDPSDS-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "methanimine" EXACT IUPAC_NAME [IUPAC:] synonym: "methyleneimine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1900196 "Beilstein Registry Number" xref: ChemIDplus:2053-29-4 "CAS Registry Number" xref: Gmelin:163896 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2053-29-4 "CAS Registry Number" is_a: CHEBI:33271 ! aldimine relationship: has_functional_parent CHEBI:16842 ! formaldehyde relationship: has_parent_hydride CHEBI:16183 ! methane [Term] id: CHEBI:38221 name: fumonisin B1 def: "A fumonisin that has formula C34H59NO15." [] synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H59NO15" RELATED FORMULA [ChemIDplus:] synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Fumonisin B1" EXACT [ChemIDplus:] synonym: "InChI=1/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1/f/h39,41,45,47H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVBUBMSSQKOIBE-FMWQOTGJDP" RELATED InChIKey [ChEBI:] synonym: "Macrofusine" RELATED [ChemIDplus:] xref: ChemIDplus:116355-83-0 "CAS Registry Number" xref: LIPID MAPS:LMSP01080022 "LIPID MAPS instance" is_a: CHEBI:38224 ! fumonisin [Term] id: CHEBI:38222 name: hydrocarbyl anion is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:38223 name: diamantane def: "A polycyclic cage that has formula C14H20." [] synonym: "C14H20" RELATED FORMULA [ChEBI:] synonym: "C1C2CC3C4CC5CC(C14)C(C2)C3C5" RELATED SMILES [ChEBI:] synonym: "congressane" RELATED [ChemIDplus:] synonym: "decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene" RELATED [ChemIDplus:] synonym: "diadamantane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZICQBHNGXDOVJF-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1904934 "Beilstein Registry Number" xref: ChemIDplus:2292-79-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2292-79-7 "CAS Registry Number" is_a: CHEBI:33640 ! polycyclic cage is_a: CHEBI:35713 ! polycyclic alkane [Term] id: CHEBI:38224 name: fumonisin def: "A family of toxins produced by several species of Fusarium moulds which occur mainly in maize." [] synonym: "fumonisin" EXACT [ChEBI:] synonym: "fumonisins" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35742 ! tetracarboxylic acid relationship: has_parent_hydride CHEBI:43619 ! icosane relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:38225 name: fumonisin B2 def: "A fumonisin that has formula C34H59NO14." [] synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H59NO14" RELATED FORMULA [ChemIDplus:] synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Fumonisin B2" EXACT [ChemIDplus:] synonym: "InChI=1/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1/f/h38,40,44,46H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXDPXZQHTDAXOZ-OFLBFGMJDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116355-84-1 "CAS Registry Number" xref: LIPID MAPS:LMSP01080023 "LIPID MAPS instance" is_a: CHEBI:38224 ! fumonisin [Term] id: CHEBI:38226 name: 1,2-dithiolane def: "A dithiolane that has formula C3H6S2." [] synonym: "1,2-dithiacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dithiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CSSC1" RELATED SMILES [ChEBI:] synonym: "C3H6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6S2/c1-2-4-5-3-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUZIZEZCKKMZRT-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:102454 "Beilstein Registry Number" xref: ChemIDplus:557-22-2 "CAS Registry Number" xref: Gmelin:1029938 "Gmelin Registry Number" xref: NIST Chemistry WebBook:557-22-2 "CAS Registry Number" is_a: CHEBI:38335 ! dithiolane [Term] id: CHEBI:38227 name: macrophomic acid synonym: "4-acetyl-3-methoxy-5-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C)c1C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWSISRLRTQOQNE-NDKGDYFDCX" RELATED InChIKey [ChEBI:] xref: Beilstein:5743941 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:38228 ! macrophomate [Term] id: CHEBI:38228 name: macrophomate synonym: "4-acetyl-3-methoxy-5-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetyl-3-methoxy-5-methylbenzoate ion" RELATED [ChEBI:] synonym: "C11H11O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C)c1C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1/fC11H11O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWSISRLRTQOQNE-ZJUWNJJCCD" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:38227 ! macrophomic acid [Term] id: CHEBI:38229 name: solanapyrone A def: "A pyrancarbaldehyde that has formula C18H22O4." [] synonym: "(-)-solanapyrone A" RELATED [ChemIDplus:] synonym: "4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "C18H22O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWQLNKJBXASXDU-SFDCBXKLBI" RELATED InChIKey [ChEBI:] xref: Beilstein:4711945 "Beilstein Registry Number" xref: ChemIDplus:88899-61-0 "CAS Registry Number" is_a: CHEBI:38230 ! solanapyrone is_a: CHEBI:38332 ! pyrancarbaldehyde relationship: has_role CHEBI:38234 ! DNA polymerase inhibitor [Term] id: CHEBI:38230 name: solanapyrone def: "Mycotoxins produced by causal fungi of potato early blight Alternaria solani and chick pea blight Ascochyta rabiei." [] synonym: "solanapyrone" EXACT [ChEBI:] synonym: "solanapyrones" RELATED [ChEBI:] is_a: CHEBI:37963 ! pyranone relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:38231 name: phytotoxin def: "Any toxin produced by a plant." [] synonym: "phytotoxins" RELATED [ChEBI:] is_a: CHEBI:27026 ! toxin [Term] id: CHEBI:38232 name: (R)-lipoyl group synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25064 ! lipoyl group relationship: is_enantiomer_of CHEBI:38233 ! (S)-lipoyl group relationship: is_substituent_group_from CHEBI:30314 ! (R)-lipoic acid [Term] id: CHEBI:38233 name: (S)-lipoyl group synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25064 ! lipoyl group relationship: is_enantiomer_of CHEBI:38232 ! (R)-lipoyl group relationship: is_substituent_group_from CHEBI:43796 ! (S)-lipoic acid [Term] id: CHEBI:38234 name: DNA polymerase inhibitor synonym: "DNA polymerase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:38235 name: solanapyrone B def: "A solanapyrone that has formula C18H24O4." [] synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@@]1([H])[C@@H]([C@@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1" RELATED SMILES [ChEBI:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJHFAFJKTXEFDR-SFDCBXKLBH" RELATED InChIKey [ChEBI:] synonym: "Solanapyrone E" RELATED [ChemIDplus:] xref: Beilstein:4710795 "Beilstein Registry Number" xref: ChemIDplus:88899-60-9 "CAS Registry Number" is_a: CHEBI:38230 ! solanapyrone [Term] id: CHEBI:38236 name: prosolanapyrone I def: "A prosolanapyrone that has formula C18H24O3." [] synonym: "4-methoxy-3-methyl-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc(=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=HABKBTVBKICYGZ-YAPKZDNLBG" RELATED InChIKey [ChEBI:] xref: Beilstein:6927312 "Beilstein Registry Number" is_a: CHEBI:38237 ! prosolanapyrones [Term] id: CHEBI:38237 name: prosolanapyrones synonym: "prosolanapyrone" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:37965 ! 2H-pyran-2-one [Term] id: CHEBI:38238 name: prosolanapyrone II def: "A prosolanapyrone that has formula C18H24O4." [] synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc(=O)c1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=FAKIZFXTXMMNRM-JHHIBIJLBM" RELATED InChIKey [ChEBI:] xref: Beilstein:7212825 "Beilstein Registry Number" is_a: CHEBI:38237 ! prosolanapyrones [Term] id: CHEBI:38239 name: solanapyrone C def: "A pyrancarbaldehyde that has formula C19H25NO4." [] synonym: "4-[(2-hydroxyethyl)amino]-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1c(ONCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "C19H25NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H25NO5/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(25-20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQOWTAVQIRFHOL-HNSFDTNUBG" RELATED InChIKey [ChEBI:] xref: Beilstein:6983685 "Beilstein Registry Number" is_a: CHEBI:38230 ! solanapyrone is_a: CHEBI:38332 ! pyrancarbaldehyde [Term] id: CHEBI:38240 name: solanapyrone D def: "A pyrancarbaldehyde that has formula C18H22O4." [] synonym: "4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "C18H22O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWQLNKJBXASXDU-IPJQOSJUBW" RELATED InChIKey [ChEBI:] xref: Beilstein:6960745 "Beilstein Registry Number" is_a: CHEBI:38230 ! solanapyrone is_a: CHEBI:38332 ! pyrancarbaldehyde [Term] id: CHEBI:38241 name: solanapyrone E def: "A solanapyrone that has formula C18H24O4." [] synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1" RELATED SMILES [ChEBI:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJHFAFJKTXEFDR-IPJQOSJUBV" RELATED InChIKey [ChEBI:] xref: Beilstein:6935381 "Beilstein Registry Number" is_a: CHEBI:38230 ! solanapyrone [Term] id: CHEBI:38243 name: bipindogenin def: "A 5beta-cardanolide that has formula C23H34O6." [] synonym: "3beta,5,11alpha,14-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHMGMLUGGZMHCB-YOZMPFPMBM" RELATED InChIKey [ChEBI:] xref: Beilstein:56536 "Beilstein Registry Number" is_a: CHEBI:19129 ! 11alpha-hydroxy steroid is_a: CHEBI:35542 ! 5beta-cardanolide is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid is_a: CHEBI:38195 ! 5beta-hydroxy steroid [Term] id: CHEBI:38244 name: (R)-2-methoxyhexadecanoic acid def: "A 2-methoxyhexadecanoic acid that has formula C17H34O3." [] synonym: "(2R)-2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNBIUHDYZWCBSF-HIJIHLGBDS" RELATED InChIKey [ChEBI:] xref: Beilstein:8501819 "Beilstein Registry Number" is_a: CHEBI:34295 ! 2-methoxyhexadecanoic acid [Term] id: CHEBI:38245 name: methyl (R)-3-hydroxypalmitate def: "A methyl 3-hydroxypalmitate that has formula C17H34O3." [] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@@H](O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBTWUESFQWFDMR-MRXNPFEDBC" RELATED InChIKey [ChEBI:] synonym: "methyl (3R)-3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2049351 "Beilstein Registry Number" is_a: CHEBI:29479 ! methyl 3-hydroxypalmitate relationship: has_functional_parent CHEBI:38247 ! (R)-3-hydroxypalmitic acid relationship: is_enantiomer_of CHEBI:38246 ! methyl (S)-3-hydroxypalmitate [Term] id: CHEBI:38246 name: methyl (S)-3-hydroxypalmitate def: "A methyl 3-hydroxypalmitate that has formula C17H34O3." [] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBTWUESFQWFDMR-INIZCTEOBR" RELATED InChIKey [ChEBI:] synonym: "methyl (3S)-3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2049352 "Beilstein Registry Number" is_a: CHEBI:29479 ! methyl 3-hydroxypalmitate relationship: has_functional_parent CHEBI:37250 ! (S)-3-hydroxypalmitic acid relationship: is_enantiomer_of CHEBI:38245 ! methyl (R)-3-hydroxypalmitate [Term] id: CHEBI:38247 name: (R)-3-hydroxypalmitic acid def: "A 3-hydroxypalmitic acid that has formula C16H32O3." [] synonym: "(3R)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-beta-hydroxypalmitic acid" RELATED [ChEBI:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBWALJHXHCJYTE-JSNFDHQQDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3606044 "Beilstein Registry Number" is_a: CHEBI:37248 ! 3-hydroxypalmitic acid relationship: is_enantiomer_of CHEBI:37250 ! (S)-3-hydroxypalmitic acid [Term] id: CHEBI:38248 name: scillarenin def: "A 14beta-hydroxy steroid that has formula C24H32O4." [] synonym: "3beta,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "beta-Scillarenin" RELATED [ChemIDplus:] synonym: "C24H32O4" RELATED FORMULA [ChemIDplus:] synonym: "Cardiogenin" RELATED [ChemIDplus:] synonym: "InChI=1/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVUOVMIMOCJILI-KFZANIOBBI" RELATED InChIKey [ChEBI:] synonym: "Scillarenin A" RELATED [ChemIDplus:] xref: ChemIDplus:465-22-5 "CAS Registry Number" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid relationship: has_functional_parent CHEBI:22934 ! bufanolide [Term] id: CHEBI:38249 name: (1S,4R)-1-hydroxylimonen-2-one alt_id: CHEBI:18517 alt_id: CHEBI:29456 def: "A 1-hydroxylimonen-2-one that has formula C10H16O2." [] synonym: "(1S,4R)-1-Hydroxy-2-oxolimonene" RELATED [KEGG COMPOUND:] synonym: "(1S,4R)-1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEQLRDRDFLXSHY-SCZZXKLOBU" RELATED InChIKey [ChEBI:] xref: ChEBI:c0674 "UM-BBD compID" xref: KEGG COMPOUND:24047-74-3 "CAS Registry Number" xref: KEGG COMPOUND:C11937 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090042 "LIPID MAPS instance" xref: UM-BBD:24047-74-3 "CAS Registry Number" is_a: CHEBI:50246 ! 1-hydroxylimonen-2-one relationship: is_enantiomer_of CHEBI:50245 ! (1R,4S)-1-hydroxylimonen-2-one [Term] id: CHEBI:38250 name: phorbine def: "A member of the phorbines that has formula C22H18N4." [] synonym: "2(1),2(2),17,18-tetrahydrocyclopenta[at]porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1" RELATED SMILES [ChEBI:] synonym: "C22H18N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H18N4/c1-7-20-21-8-6-18(25-21)11-16-3-2-14(23-16)10-15-4-5-17(24-15)12-19-9-13(1)22(20)26-19/h2-5,9-12,23,26H,1,6-8H2/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,21-20-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFVPUXOTXTUDQH-OQMXFDLLBZ" RELATED InChIKey [ChEBI:] synonym: "phorbine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38252 ! phorbines [Term] id: CHEBI:38251 name: magnesium tetrapyrrole synonym: "magnesium tetrapyrroles" RELATED [ChEBI:] is_a: CHEBI:33909 ! metallotetrapyrrole is_a: CHEBI:33976 ! magnesium coordination entity [Term] id: CHEBI:38252 name: phorbines is_a: CHEBI:36309 ! cyclic tetrapyrrole [Term] id: CHEBI:38253 name: pheofarnesin is_a: CHEBI:38252 ! phorbines [Term] id: CHEBI:38254 name: pheophorbide synonym: "Phaeophorbid" RELATED [ChEBI:] synonym: "pheophorbide" EXACT [JCBN:] synonym: "pheophorbides" RELATED [ChEBI:] is_a: CHEBI:38252 ! phorbines [Term] id: CHEBI:38256 name: pheophytin b def: "A pheophytin that has formula C55H72N4O6." [] synonym: "[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C55H72N4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,59H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQGOYEJYAYJFTL-LCEKIETQBM" RELATED InChIKey [ChEBI:] synonym: "methyl (3S,4S,21R)-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate" RELATED [IUPAC:] synonym: "Phaeophytin b" RELATED [ChEBI:] synonym: "Phaeophytin-b" RELATED [ChEBI:] synonym: "pheophytin b" EXACT [JCBN:] xref: Beilstein:77985 "Beilstein Registry Number" xref: Beilstein:8032186 "Beilstein Registry Number" xref: ChemIDplus:3147-18-0 "CAS Registry Number" xref: Gmelin:635740 "Gmelin Registry Number" is_a: CHEBI:8108 ! pheophytin [Term] id: CHEBI:38257 name: pheophorbide a alt_id: CHEBI:546659 alt_id: CHEBI:561533 def: "A pheophorbide that has formula C35H36N4O5." [] synonym: "(2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "3-[(3S,4S,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "C35H36N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1/f/h40H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSFSLUUZQIAOOX-NQJOIPNEDN" RELATED InChIKey [ChEBI:] synonym: "Phaeophorbid a" RELATED [ChEBI:] synonym: "Phaeophorbid-a" RELATED [ChEBI:] synonym: "pheophorbide a" EXACT [JCBN:] xref: Beilstein:1208052 "Beilstein Registry Number" xref: Beilstein:75385 "Beilstein Registry Number" xref: ChemIDplus:15664-29-6 "CAS Registry Number" is_a: CHEBI:38254 ! pheophorbide relationship: is_conjugate_acid_of CHEBI:58687 ! pheophorbide a(2-) [Term] id: CHEBI:38258 name: pheophorbide b def: "A pheophorbide that has formula C35H34N4O6." [] synonym: "(2(2)R,17S,18S)-7-ethyl-8-formyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,13,17-trimethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "(3S-(3alpha,4beta,21beta))-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbine-3-propionic acid" RELATED [ChemIDplus:] synonym: "3-[(3S,4S,21R)-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C35H34N4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-/t16-,20-,31+/m0/s1/f/h41H" RELATED InChI [ChEBI:] synonym: "InChIKey=PROPHBCDMQAJMH-SQEVIWOEDN" RELATED InChIKey [ChEBI:] synonym: "Phaeophorbid b" RELATED [ChEBI:] synonym: "Phaeophorbid-b" RELATED [ChEBI:] synonym: "pheophorbide b" EXACT [JCBN:] xref: Beilstein:1208232 "Beilstein Registry Number" xref: Beilstein:75945 "Beilstein Registry Number" xref: ChemIDplus:20239-99-0 "CAS Registry Number" is_a: CHEBI:38254 ! pheophorbide [Term] id: CHEBI:38259 name: divinyl chlorophyllide a alt_id: CHEBI:14185 alt_id: CHEBI:29576 def: "A chlorophyllide that has formula C35H32MgN4O5." [] synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C([C@@H](CCC(O)=O)[C@@H]7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "Divinyl chlorophyllide a" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1/fC35H32N4O5.Mg/h40H;/q-2;m/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=IQLDSMIBDORHSF-VVIKDXOPDE" RELATED InChIKey [ChEBI:] synonym: "{3-[(3S,4S,21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinylphorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" RELATED [IUPAC:] synonym: "{3-[(3S,4S,21R)-9,14-diethenyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9984505 "Beilstein Registry Number" xref: KEGG COMPOUND:C11832 "KEGG COMPOUND" is_a: CHEBI:38206 ! chlorophyllide relationship: is_conjugate_acid_of CHEBI:58688 ! divinyl chlorophyllide a(2-) [Term] id: CHEBI:38260 name: pyrrolidines alt_id: CHEBI:26922 alt_id: CHEBI:38191 def: "Any of a class of heterocyclic amines having a saturated five-membered ring." [] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38261 name: imidazolidines is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38304 ! diazolidine [Term] id: CHEBI:38262 name: allothreonine synonym: "allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] xref: Beilstein:6565321 "Beilstein Registry Number" xref: ChemIDplus:144-98-9 "CAS Registry Number" is_a: CHEBI:38263 ! 2-amino-3-hydroxybutanoic acid [Term] id: CHEBI:38263 name: 2-amino-3-hydroxybutanoic acid def: "An alpha-amino acid that has formula C4H9NO3." [] synonym: "2-amino-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-QDQILVOLCY" RELATED InChIKey [ChEBI:] xref: Beilstein:1098902 "Beilstein Registry Number" is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:38264 name: 2-amino-3-methylpentanoic acid synonym: "CCC(C)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-FZOZFQFYCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:22918 ! branched chain amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:38265 name: carvone alt_id: CHEBI:116520 def: "A member of the carvones that has formula C10H14O." [] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropenyl-2-cyclohexenone" RELATED [NIST Chemistry WebBook:] synonym: "5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "Carvon" RELATED [ChEBI:] synonym: "carvone" EXACT [ChemIDplus:] synonym: "CC(=C)C1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDHMXUKGWMISQ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Karvon" RELATED [ChemIDplus:] synonym: "p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "p-mentha-6,8-dien-2-one" RELATED [ChemIDplus:] xref: ChemIDplus:1364206 "Beilstein Registry Number" xref: ChemIDplus:99-49-0 "CAS Registry Number" xref: Gmelin:102300 "Gmelin Registry Number" xref: NIST Chemistry WebBook:99-49-0 "CAS Registry Number" is_a: CHEBI:23048 ! carvones [Term] id: CHEBI:38266 name: O-beta-D-glucosyl-trans-zeatin alt_id: CHEBI:12705 alt_id: CHEBI:7707 def: "A O-beta-D-glucosylzeatin that has formula C16H23N5O6." [] synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUPDCCPAOMDMPT-HMSNCWNXDY" RELATED InChIKey [ChEBI:] synonym: "O-beta-D-Glucosylzeatin" RELATED [KEGG COMPOUND:] xref: Beilstein:1231100 "Beilstein Registry Number" xref: KEGG COMPOUND:C03423 "KEGG COMPOUND" is_a: CHEBI:38646 ! O-beta-D-glucosylzeatin [Term] id: CHEBI:38267 name: boronic acid def: "A member of the boronic acids that has formula BH3O2." [] synonym: "[H]OB([H])O[H]" RELATED SMILES [ChEBI:] synonym: "BH(OH)2" RELATED [IUPAC:] synonym: "BH3O2" RELATED FORMULA [ChEBI:] synonym: "boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyborane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridodihydroxidoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH3O2/c2-1-3/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZADPBFCGQRWHPN-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13780-71-7 "CAS Registry Number" xref: Gmelin:141308 "Gmelin Registry Number" is_a: CHEBI:38269 ! boronic acids [Term] id: CHEBI:38268 name: borinic acid def: "A member of the borinic acids that has formula BH3O." [] synonym: "[H]OB([H])[H]" RELATED SMILES [ChEBI:] synonym: "BH2(OH)" RELATED [IUPAC:] synonym: "BH3O" RELATED FORMULA [ChEBI:] synonym: "boranol" EXACT IUPAC_NAME [IUPAC:] synonym: "borinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH3O/c1-2/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYANAUSDHIFLFQ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Gmelin:141192 "Gmelin Registry Number" is_a: CHEBI:38270 ! borinic acids [Term] id: CHEBI:38269 name: boronic acids def: "Compounds having the structure RB(OH)2." [] synonym: "boronic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "OB(O)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33145 ! boron oxoacid [Term] id: CHEBI:38270 name: borinic acids def: "Compounds having the structure RR'BOH." [] synonym: "borinic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "OB([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33145 ! boron oxoacid [Term] id: CHEBI:38272 name: borono group synonym: "(HO)2B-" RELATED [IUPAC:] synonym: "-B(OH)2" RELATED [IUPAC:] synonym: "BH2O2" RELATED FORMULA [ChEBI:] synonym: "borono" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyboranyl" RELATED [IUPAC:] synonym: "dihydroxyboryl" RELATED [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:38267 ! boronic acid [Term] id: CHEBI:38273 name: diboronic acid def: "A boron oxoacid that has formula B2H4O3." [] synonym: "(HO)BH-O-BH(OH)" RELATED [IUPAC:] synonym: "[H]OB([H])OB([H])O[H]" RELATED SMILES [ChEBI:] synonym: "B2H4O3" RELATED FORMULA [ChEBI:] synonym: "diboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B2H4O3/c3-1-5-2-4/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=VBXDEEVJTYBRJJ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33145 ! boron oxoacid [Term] id: CHEBI:38274 name: hypodiboronic acid def: "A boron oxoacid that has formula B2H4O2." [] synonym: "(HO)BH-BH(OH)" RELATED [IUPAC:] synonym: "1,2-dihydroxydiborane" RELATED [ChEBI:] synonym: "[H]OB([H])B([H])O[H]" RELATED SMILES [ChEBI:] synonym: "B2H4O2" RELATED FORMULA [ChEBI:] synonym: "diborane(4)-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "hypodiboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B2H4O2/c3-1-2-4/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBPZGCKCIVDQIW-UHFFFAOYAC" RELATED InChIKey [ChEBI:] is_a: CHEBI:33145 ! boron oxoacid relationship: has_parent_hydride CHEBI:38288 ! diborane(4) [Term] id: CHEBI:38275 name: pyrrolidinone synonym: "pyrrolidinones" RELATED [ChEBI:] is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:38276 name: dimethylborinic acid def: "A borinic acid that has formula C2H7BO." [] synonym: "C2H7BO" RELATED FORMULA [ChEBI:] synonym: "CB(C)O" RELATED SMILES [ChEBI:] synonym: "dimethylborinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H7BO/c1-3(2)4/h4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HWEKVSRZLQDNFL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1730814 "Beilstein Registry Number" is_a: CHEBI:38270 ! borinic acids [Term] id: CHEBI:38277 name: closo-dodecaborane(12) def: "A polyboron hydride that has formula B12H12." [] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[B]933([H])[B]%1045([H])[B]6123[H]" RELATED SMILES [ChEBI:] synonym: "B12H12" RELATED FORMULA [ChEBI:] synonym: "closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCZYDIYGILYLBO-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Gmelin:486544 "Gmelin Registry Number" is_a: CHEBI:33589 ! boranes is_a: CHEBI:33734 ! polyboron hydride [Term] id: CHEBI:38278 name: organoboron compound def: "A compound containing at least one carbon-boron bond." [] synonym: "organoboron compounds" RELATED [ChEBI:] is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:33285 ! heteroorganic entity [Term] id: CHEBI:38279 name: carborane def: "A class of boron compound of general formula [(CH)a(BH)mHb](c) where c can be positive, negative or zero. The CH groups occupy polyhedron vertices, and other hydrogen atoms are either bridging or terminal." [] synonym: "Carbaboran" RELATED [ChEBI:] synonym: "carbaboranes" EXACT IUPAC_NAME [IUPAC:] synonym: "Carboran" RELATED [ChEBI:] synonym: "carborane" EXACT [ChEBI:] synonym: "carboranes" RELATED [IUPAC:] synonym: "carboranes" RELATED [ChEBI:] is_a: CHEBI:38278 ! organoboron compound [Term] id: CHEBI:38282 name: dicarba-closo-dodecaborane(12) synonym: "B10C2H12" RELATED [IUPAC:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "Carboran" RELATED [ChemIDplus:] synonym: "carborane" RELATED [ChemIDplus:] synonym: "dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicarbadodecaborane" RELATED [ChemIDplus:] synonym: "dicarbadodecaborane(12)" RELATED [ChemIDplus:] xref: ChemIDplus:12402-95-8 "CAS Registry Number" is_a: CHEBI:38279 ! carborane [Term] id: CHEBI:38283 name: 1,2-dicarba-closo-dodecaborane(12) def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." [] synonym: "1,2-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123[H]" RELATED SMILES [ChEBI:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H12B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PPDYBWGWYRHTPJ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "o-barene" RELATED [ChemIDplus:] synonym: "o-carborane" RELATED [NIST Chemistry WebBook:] synonym: "o-carborane(12)" RELATED [ChemIDplus:] synonym: "o-dicarbadodecaborane(12)" RELATED [ChemIDplus:] xref: ChemIDplus:16872-09-6 "CAS Registry Number" xref: Gmelin:27211 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16872-09-6 "CAS Registry Number" is_a: CHEBI:38282 ! dicarba-closo-dodecaborane(12) [Term] id: CHEBI:38284 name: 1,7-dicarba-closo-dodecaborane(12) def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." [] synonym: "1,7-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-dicarbadodecaborane" RELATED [NIST Chemistry WebBook:] synonym: "1,7-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([C]8915[H])[C]%10467[H]" RELATED SMILES [ChEBI:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H12B10/c1-3-2-4(1,3)6(1)8(2,4)10(2)7(2,3)5(1,3)9(1,6)11(5,7,10)12(6,8,9)10/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NHBIWBXUPGPZST-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "m-barene" RELATED [ChemIDplus:] synonym: "m-carborane" RELATED [NIST Chemistry WebBook:] synonym: "m-dicarbadodecaborane" RELATED [NIST Chemistry WebBook:] synonym: "neobarene" RELATED [ChemIDplus:] synonym: "neocarborane" RELATED [ChemIDplus:] xref: ChemIDplus:16986-24-6 "CAS Registry Number" xref: Gmelin:27210 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16986-24-6 "CAS Registry Number" is_a: CHEBI:38282 ! dicarba-closo-dodecaborane(12) [Term] id: CHEBI:38285 name: 1,12-dicarba-closo-dodecaborane(12) def: "A dicarba-closo-dodecaborane(12) that has formula C2H12B10." [] synonym: "1,12-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,12-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]11%10([H])[B]22%11([H])[B]%12%13%14([H])[B]35([H])([B]6%123([H])[B]12%13([H])[C]78%103[H])[C]49%11%14[H]" RELATED SMILES [ChEBI:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H12B10/c1-3-4(1)6(1)7(1)5(1,3)9(3)2-8(3,4,9)10(2,4,6)12(2,6,7)11(2,5,7)9/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UJEZTZCGCCTAFQ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "p-carborane" RELATED [ChEBI:] xref: ChemIDplus:20644-12-6 "CAS Registry Number" xref: Gmelin:27236 "Gmelin Registry Number" is_a: CHEBI:38282 ! dicarba-closo-dodecaborane(12) [Term] id: CHEBI:38286 name: 1-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-1,2-dicarba-closo-dodecaborane(12) def: "An aminopyrimidine that has formula C8H20B10N4." [] synonym: "2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE" RELATED [PDBeChem:] synonym: "5-{[1,2-dicarba-closo-dodecaboran(12)-1-yl]methyl}-6-methylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123Cc1c(C)nc(N)nc1N" RELATED SMILES [ChEBI:] synonym: "C8H20B10N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H20B10N4/c1-3-4(5(19)22-6(20)21-3)2-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h7,9-18H,2H2,1H3,(H4,19,20,21,22)/f/h19-20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KWXMVDFGVQUJHY-AWIDAIFACS" RELATED InChIKey [ChEBI:] xref: PDBeChem:34B "PDBeChem" is_a: CHEBI:38338 ! aminopyrimidine relationship: has_parent_hydride CHEBI:38283 ! 1,2-dicarba-closo-dodecaborane(12) [Term] id: CHEBI:38287 name: 5,6-dimethylpyrimidine-2,4-diamine def: "An aminopyrimidine that has formula C6H10N4." [] synonym: "5,6-dimethylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N4" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(N)nc(N)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)/f/h7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YKPZOMSDVTWDSE-UNXFWZPKCY" RELATED InChIKey [ChEBI:] xref: Beilstein:126866 "Beilstein Registry Number" is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:38288 name: diborane(4) def: "A diborane that has formula B2H4." [] synonym: "[H]B([H])B([H])[H]" RELATED SMILES [ChEBI:] synonym: "B2H4" RELATED FORMULA [ChEBI:] synonym: "diborane(4)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2B-BH2" RELATED [IUPAC:] synonym: "InChI=1/B2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QSJRRLWJRLPVID-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Gmelin:24760 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18099-45-1 "CAS Registry Number" is_a: CHEBI:51685 ! diborane [Term] id: CHEBI:38289 name: hypodiboric acid def: "A boron oxoacid that has formula B2H4O4." [] synonym: "(HO)2B-B(OH)2" RELATED [IUPAC:] synonym: "[H]OB(O[H])B(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "B2H4O4" RELATED FORMULA [ChEBI:] synonym: "diborane(4)tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "hypodiboric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B2H4O4/c3-1(4)2(5)6/h3-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKOWZLGOFVSKLB-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "tetrahydroxydiborane" RELATED [ChEBI:] xref: Gmelin:164297 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13675-18-8 "CAS Registry Number" is_a: CHEBI:33145 ! boron oxoacid relationship: has_parent_hydride CHEBI:38288 ! diborane(4) [Term] id: CHEBI:38290 name: L-ascorbate alt_id: CHEBI:13082 alt_id: CHEBI:13861 def: "An ascorbate that has formula C6H7O6." [] synonym: "(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "Ascorbate" RELATED [KEGG COMPOUND:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1/fC6H7O6/h9h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-NFLILUMWDD" RELATED InChIKey [ChEBI:] synonym: "L-Ascorbate" EXACT [KEGG COMPOUND:] synonym: "L-ascorbate(1-)" RELATED [ChEBI:] synonym: "L-ascorbic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Vitamin C" RELATED [KEGG COMPOUND:] xref: Beilstein:3549814 "Beilstein Registry Number" xref: ChemIDplus:299-36-5 "CAS Registry Number" xref: Gmelin:506552 "Gmelin Registry Number" xref: KEGG COMPOUND:C00072 "KEGG COMPOUND" is_a: CHEBI:22651 ! ascorbate relationship: has_role CHEBI:27314 ! water-soluble vitamin relationship: is_conjugate_base_of CHEBI:29073 ! L-ascorbic acid [Term] id: CHEBI:38291 name: dihydrostreptomycin alt_id: CHEBI:23773 alt_id: CHEBI:4585 def: "A streptomycin that has formula C21H41N7O12." [] synonym: "1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H41N7O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI:] synonym: "DHMS" RELATED [ChemIDplus:] synonym: "Dihydrostreptomycin" EXACT [KEGG COMPOUND:] synonym: "DST" RELATED [ChemIDplus:] synonym: "InChI=1/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1/f/h22,24,27-28H,23,25H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASXBYYWOLISCLQ-WYVOKUTCDC" RELATED InChIKey [ChEBI:] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" RELATED [IUPAC:] xref: Beilstein:73785 "Beilstein Registry Number" xref: ChemIDplus:128-46-1 "CAS Registry Number" xref: KEGG COMPOUND:128-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C01023 "KEGG COMPOUND" is_a: CHEBI:26788 ! streptomycins [Term] id: CHEBI:38292 name: nido-undecaborane(11) def: "A polyboron hydride that has formula B11H11." [] synonym: "[H][B]123[B]45([H])[B]67([H])[B]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:] synonym: "B11H11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/B11H11/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDRUEBQGRFDQFF-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "nido-undecaborane(11)" EXACT [ChEBI:] xref: Gmelin:1582558 "Gmelin Registry Number" is_a: CHEBI:33589 ! boranes is_a: CHEBI:33734 ! polyboron hydride [Term] id: CHEBI:38293 name: 7,8-dicarba-nido-undecaborane(11) def: "A dicarba-nido-undecaborane(11) that has formula C2H11B9." [] synonym: "7,8-dicarba-nido-undecaborane(11)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][B]123[B]45([H])[C]67([H])[C]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:] synonym: "C2H11B9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H11B9/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBKGEAOSLKEWSP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Gmelin:260943 "Gmelin Registry Number" is_a: CHEBI:38294 ! dicarba-nido-undecaborane(11) [Term] id: CHEBI:38294 name: dicarba-nido-undecaborane(11) synonym: "C2H11B9" RELATED FORMULA [ChEBI:] synonym: "dicarba-nido-undecaborane(11)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38279 ! carborane [Term] id: CHEBI:38295 name: azabicycloalkane synonym: "azabicycloalkanes" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38296 name: cyclopentapyrrole synonym: "cyclopentapyrroles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38297 name: thiabicycloalkane synonym: "thiabicycloalkanes" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38298 name: benzodioxoles is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38299 name: vernolic acid def: "An epoxy monocarboxylic acid that has formula C18H32O3." [] synonym: "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-12,13-epoxyoctadecenoic acid" RELATED [ChEBI:] synonym: "C18H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC1OC1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCPPLLJZDQAOHD-SWECAWDMDM" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA02000038 "LIPID MAPS instance" is_a: CHEBI:23931 ! epoxy monocarboxylic acid relationship: has_functional_parent CHEBI:36021 ! octadec-9-enoic acid [Term] id: CHEBI:3830 name: camphene def: "A monoterpene that has formula C10H16." [] synonym: "2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethyl-3-methylenenorbornane" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethyl-2-methylenenorbornane" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-2-methylenenorcamphane" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "Camphene" EXACT [KEGG COMPOUND:] synonym: "CC1(C)C2CCC(C2)C1=C" RELATED SMILES [ChEBI:] synonym: "Comphene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPUJAZIXJMDBK-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79-92-5 "CAS Registry Number" xref: KEGG COMPOUND:79-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C06076 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-92-5 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene [Term] id: CHEBI:38300 name: (-)-vernolic acid def: "A vernolic acid that has formula C18H32O3." [] synonym: "(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid" RELATED [ChEBI:] synonym: "(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H]1O[C@@H]1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCPPLLJZDQAOHD-LUILLRNUDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:86881 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01070017 "LIPID MAPS instance" is_a: CHEBI:38299 ! vernolic acid relationship: is_enantiomer_of CHEBI:27706 ! (+)-vernolic acid [Term] id: CHEBI:38303 name: azirinopyrroloindole synonym: "azirinopyrroloindoles" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:38304 name: diazolidine synonym: "diazolidines" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38305 name: gibberellin monocarboxylic acid synonym: "gibberellin monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_base_of CHEBI:59139 ! gibberellin carboxylic acid anion [Term] id: CHEBI:38306 name: imidazole-4-carboxylic acid synonym: "imidazole-4-carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:38307 ! imidazolyl carboxylic acid [Term] id: CHEBI:38307 name: imidazolyl carboxylic acid synonym: "imidazolyl carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:38308 name: N-acylimidazole synonym: "N-acylimidazoles" RELATED [ChEBI:] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:38309 name: GDP-beta-S def: "A nucleoside diphosphate analogue that has formula C10H15N5O10P2S." [] synonym: "C10H15N5O10P2S" RELATED FORMULA [ChemIDplus:] synonym: "Gdp(beta-S)" RELATED [ChemIDplus:] synonym: "guanosine 5'-(trihydrogen 3-thiodiphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 5'-O-(2-thiodiphosphate)" RELATED [ChemIDplus:] synonym: "Guanyl-5'-yl thiophosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19,21-22H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QJXJXBXFIOTYHB-SYNWAUFBDH" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:71376-97-1 "CAS Registry Number" is_a: CHEBI:38310 ! nucleoside diphosphate analogue relationship: has_functional_parent CHEBI:17552 ! GDP [Term] id: CHEBI:38310 name: nucleoside diphosphate analogue synonym: "nucleoside diphosphate analogue" EXACT [ChEBI:] synonym: "nucleoside diphosphate analogues" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:38311 name: cephem synonym: "cephems" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:35627 ! beta-lactam is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38312 name: pyrazolidines is_a: CHEBI:38304 ! diazolidine [Term] id: CHEBI:38313 name: diazines is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38314 name: pyrazines is_a: CHEBI:38313 ! diazines [Term] id: CHEBI:38315 name: beta-D-arabinoside synonym: "beta-D-arabinosides" RELATED [ChEBI:] is_a: CHEBI:22601 ! arabinoside [Term] id: CHEBI:38316 name: pyrimidinecarboxylate anion synonym: "pyrimidinecarboxylate anions" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:38317 name: HPPD inhibitor def: "Inhibitor of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27)." [] synonym: "HPPD inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:38318 name: benzoylpyrazole synonym: "benzoylpyrazole" EXACT [ChEBI:] synonym: "benzoylpyrazoles" RELATED [ChEBI:] is_a: CHEBI:26410 ! pyrazoles [Term] id: CHEBI:38319 name: usnic acid alt_id: CHEBI:486670 def: "A dibenzofuran that has formula C18H16O7." [] synonym: "2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O7" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVVCKOOFYHRW-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "usnein" RELATED [ChemIDplus:] synonym: "usniacin" RELATED [ChemIDplus:] synonym: "usninic acid" RELATED [ChemIDplus:] synonym: "Usninsaeure" RELATED [ChEBI:] xref: Beilstein:346490 "Beilstein Registry Number" xref: Beilstein:96699 "Beilstein Registry Number" xref: ChemIDplus:125-46-2 "CAS Registry Number" is_a: CHEBI:38922 ! dibenzofurans relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:38320 name: (+)-usnic acid alt_id: CHEBI:393021 def: "An usnic acid that has formula C18H16O7." [] synonym: "(9bR)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-usnic acid" RELATED [ChemIDplus:] synonym: "C18H16O7" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "d-Usnic acid" RELATED [ChemIDplus:] synonym: "d-Usninic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVVCKOOFYHRW-SFHVURJKBW" RELATED InChIKey [ChEBI:] xref: Beilstein:4272511 "Beilstein Registry Number" xref: Beilstein:4765696 "Beilstein Registry Number" xref: ChemIDplus:7562-61-0 "CAS Registry Number" is_a: CHEBI:38319 ! usnic acid relationship: is_enantiomer_of CHEBI:122 ! (-)-usnic acid [Term] id: CHEBI:38321 name: mesotrione synonym: "2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13NO7S" RELATED FORMULA [ChemIDplus:] synonym: "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPUREKXXPHOJQT-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:104206-82-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:41308 ! benzophenone relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:38317 ! HPPD inhibitor [Term] id: CHEBI:38322 name: oxotremorine M alt_id: CHEBI:168251 def: "A quaternary ammonium ion that has formula C11H19N2O." [] synonym: "C11H19N2O" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC#CCN1CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CANZROMYQDHYHR-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "oxotremorine-M" RELATED [ChEBI:] xref: Beilstein:1532398 "Beilstein Registry Number" xref: ChemIDplus:63939-65-1 "CAS Registry Number" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:38275 ! pyrrolidinone relationship: has_role CHEBI:38325 ! muscarinic agonist [Term] id: CHEBI:38323 name: cholinergic drug def: "Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons." [] synonym: "cholinergic agent" RELATED [ChEBI:] synonym: "cholinergic drugs" RELATED [ChEBI:] synonym: "cholinomimetic" RELATED [ChEBI:] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:38324 name: cholinergic agonist def: "Any drug that binds to and activates cholinergic receptors." [] synonym: "acetylcholine agonist" RELATED [ChEBI:] synonym: "acetylcholine agonists" RELATED [ChEBI:] synonym: "acetylcholine receptor agonist" RELATED [IUPHAR:] synonym: "cholinergic agonists" RELATED [ChEBI:] synonym: "cholinomimetic" RELATED [ChEBI:] synonym: "cholinomimetics" RELATED [ChEBI:] is_a: CHEBI:38323 ! cholinergic drug [Term] id: CHEBI:38325 name: muscarinic agonist def: "Any drug that binds to and activates a muscarinic cholinergic receptor." [] synonym: "muscarinic acetylcholine receptor agonist" RELATED [ChEBI:] synonym: "muscarinic agonists" RELATED [ChEBI:] synonym: "muscarinic cholinergic agonist" RELATED [ChEBI:] synonym: "muscarinic cholinergic agonists" RELATED [ChEBI:] is_a: CHEBI:38324 ! cholinergic agonist [Term] id: CHEBI:38326 name: thiazine synonym: "thiazines" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38327 name: oxazoline synonym: "oxazolines" RELATED [ChEBI:] is_a: CHEBI:46812 ! 1,3-oxazoles [Term] id: CHEBI:38328 name: oxazolinecarboxylic acid synonym: "oxazolinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38327 ! oxazoline [Term] id: CHEBI:38329 name: oxazolidines is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38330 name: oxazolidine synonym: "C3H7NO" RELATED FORMULA [ChEBI:] synonym: "oxazolidine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:38331 name: tetradec-11-enoic acid def: "A tetradecenoic acid that has formula C14H26O2." [] synonym: "[H]C(CC)=C([H])CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWWOMPFHMRPXIH-YAQRNVERCF" RELATED InChIKey [ChEBI:] synonym: "tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36004 ! tetradecenoic acid [Term] id: CHEBI:38332 name: pyrancarbaldehyde synonym: "pyrancarbaldehydes" RELATED [ChEBI:] is_a: CHEBI:26407 ! pyrans [Term] id: CHEBI:38333 name: thiazolidine synonym: "C1CSCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGYGFUAIIOPWQD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] is_a: CHEBI:35622 ! thiazolidines is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent [Term] id: CHEBI:38335 name: dithiolane alt_id: CHEBI:38078 alt_id: CHEBI:38334 synonym: "C3H6S2" RELATED FORMULA [ChEBI:] synonym: "dithiolane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38106 ! organosulfur heterocyclic compound is_a: CHEBI:39192 ! dithiolanes [Term] id: CHEBI:38336 name: dithiolanecarboxylic acid synonym: "dithiolanecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:39192 ! dithiolanes [Term] id: CHEBI:38337 name: pyrimidone synonym: "pyrimidones" RELATED [ChEBI:] is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:38338 name: aminopyrimidine synonym: "aminopyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:38339 name: formamidopyrimidine synonym: "formamidopyrimidines" RELATED [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48536 ! amidopyrimidine [Term] id: CHEBI:38340 name: hydroxypyrimidine synonym: "hydroxypyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:38342 name: L-sorbose 1-phosphate def: "A sorbose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-L-sorbose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKLLSNQJRLJIGT-CEAVRZAADC" RELATED InChIKey [ChEBI:] synonym: "L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Sorbose 1P" RELATED [KEGG COMPOUND:] synonym: "L-xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "L-xylo-Hexulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1728988 "Beilstein Registry Number" xref: KEGG COMPOUND:C02888 "KEGG COMPOUND" is_a: CHEBI:28173 ! sorbose 1-phosphate relationship: has_functional_parent CHEBI:17266 ! L-sorbose relationship: is_enantiomer_of CHEBI:39737 ! D-sorbose 1-phosphate [Term] id: CHEBI:38344 name: hellebrigenin def: "A 19-oxo steroid that has formula C24H32O6." [] synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-bufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@@H](O)CC[C@]21C=O)c1ccc(=O)oc1" RELATED SMILES [ChEBI:] synonym: "Bufotalidin" RELATED [ChemIDplus:] synonym: "C24H32O6" RELATED FORMULA [ChEBI:] synonym: "Gellebrigenin" RELATED [ChemIDplus:] synonym: "InChI=1/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVKPTWJPKVSGJB-IPTZTYHUBM" RELATED InChIKey [ChEBI:] xref: Beilstein:56259 "Beilstein Registry Number" xref: ChemIDplus:465-90-7 "CAS Registry Number" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid is_a: CHEBI:38149 ! 19-oxo steroid is_a: CHEBI:38195 ! 5beta-hydroxy steroid relationship: has_functional_parent CHEBI:20661 ! 5beta-bufanolide [Term] id: CHEBI:38345 name: 4-aminophenyl alpha-L-fucoside def: "An alpha-L-fucoside that has formula C12H17NO5." [] synonym: "4-aminophenyl 6-deoxy-alpha-L-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17NO5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](Oc2ccc(N)cc2)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CITVZWPAGDTXQI-SQKFTNEHBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:86253 "Beilstein Registry Number" xref: ChemIDplus:42935-25-1 "CAS Registry Number" is_a: CHEBI:28349 ! alpha-L-fucoside [Term] id: CHEBI:38346 name: trioxidotritantalate(1-) def: "A metal-oxygen cluster that has formula O3Ta3." [] synonym: "[Ta3O3](-)" RELATED [ChEBI:] synonym: "InChI=1/3O.3Ta/q;;;;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZMLDFQIYMVYFA-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O1[Ta]23O[Ta-]22O[Ta]132" RELATED SMILES [ChEBI:] synonym: "O3Ta3" RELATED FORMULA [ChEBI:] synonym: "Ta3O3(-)" RELATED [IUPAC:] synonym: "tri-mu-oxido-triangulo-tritantalate(3Ta--Ta)(1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33660 ! inorganic aromatic compound is_a: CHEBI:37896 ! metal-oxygen cluster [Term] id: CHEBI:38348 name: 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) synonym: "[H][B]123[B]45([H])[C]67([H])[C]89(Cc%10c(C)nc(N)nc%10N)[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)/f/h18-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XVJDFUQURIHDSJ-SHHGZXMVCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:38338 ! aminopyrimidine relationship: has_parent_hydride CHEBI:38293 ! 7,8-dicarba-nido-undecaborane(11) [Term] id: CHEBI:38349 name: (7R)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) synonym: "[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)/f/h18-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XVJDFUQURIHDSJ-SHHGZXMVCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:38348 ! 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) relationship: is_enantiomer_of CHEBI:38350 ! (7S)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) [Term] id: CHEBI:38350 name: (7S)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) synonym: "[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)/f/h18-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XVJDFUQURIHDSJ-SHHGZXMVCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:38348 ! 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) relationship: is_enantiomer_of CHEBI:38349 ! (7R)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) [Term] id: CHEBI:38351 name: 2-oxohex-4-enoate def: "A 2-oxo monocarboxylic acid anion that has formula C6H7O3." [] synonym: "2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C)=CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/fC6H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-AIRRDFRFCM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:38353 ! 2-oxohex-4-enoic acid [Term] id: CHEBI:38352 name: cis-2-oxohex-4-enoic acid def: "A 2-oxohex-4-enoic acid that has formula C6H8O3." [] synonym: "(4Z)-2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-oxo-4-hexenoic acid" RELATED [ChEBI:] synonym: "C6H8O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-ZHJZXZFFDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2075122 "Beilstein Registry Number" is_a: CHEBI:38353 ! 2-oxohex-4-enoic acid relationship: has_functional_parent CHEBI:38357 ! cis-hex-4-enoic acid relationship: is_conjugate_acid_of CHEBI:38354 ! cis-2-oxohex-4-enoate [Term] id: CHEBI:38353 name: 2-oxohex-4-enoic acid def: "A 2-oxo monocarboxylic acid that has formula C6H8O3." [] synonym: "2-oxo-4-hexenoic acid" RELATED [ChEBI:] synonym: "2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C)=CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H8O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-FZOZFQFYCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:38355 ! hex-4-enoic acid relationship: is_conjugate_acid_of CHEBI:38351 ! 2-oxohex-4-enoate [Term] id: CHEBI:38354 name: cis-2-oxohex-4-enoate def: "A 2-oxohex-4-enoate that has formula C6H7O3." [] synonym: "(4Z)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2-/fC6H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGNKMQBCAVIQOR-JLIAEMMHDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:38351 ! 2-oxohex-4-enoate relationship: is_conjugate_base_of CHEBI:38352 ! cis-2-oxohex-4-enoic acid [Term] id: CHEBI:38355 name: hex-4-enoic acid def: "A hexenoic acid that has formula C6H10O2." [] synonym: "4-hexenoic acid" RELATED [LIPID MAPS:] synonym: "[H]C(C)=CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "gamma-hexenoic acid" RELATED [LIPID MAPS:] synonym: "hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIDHFQDUBOVBKZ-QDQILVOLCI" RELATED InChIKey [ChEBI:] xref: Beilstein:1720995 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030010 "LIPID MAPS instance" is_a: CHEBI:24580 ! hexenoic acid [Term] id: CHEBI:38356 name: trans-hex-4-enoic acid def: "A hex-4-enoic acid that has formula C6H10O2." [] synonym: "(4E)-hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIDHFQDUBOVBKZ-JKTIVZBJDB" RELATED InChIKey [ChEBI:] xref: Beilstein:1720997 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030010 "LIPID MAPS instance" is_a: CHEBI:38355 ! hex-4-enoic acid [Term] id: CHEBI:38357 name: cis-hex-4-enoic acid def: "A hex-4-enoic acid that has formula C6H10O2." [] synonym: "(4Z)-hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2-/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIDHFQDUBOVBKZ-JPIXSMCPDH" RELATED InChIKey [ChEBI:] xref: Beilstein:1720996 "Beilstein Registry Number" is_a: CHEBI:38355 ! hex-4-enoic acid [Term] id: CHEBI:38358 name: (2E,4E)-hexa-2,4-dienoic acid alt_id: CHEBI:515686 def: "A sorbic acid that has formula C6H8O2." [] synonym: "(2E,4E)-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-sorbic acid" RELATED [ChemIDplus:] synonym: "alpha-trans-gamma-trans-sorbic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-XCVGFYGJDI" RELATED InChIKey [ChEBI:] synonym: "trans,trans-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-sorbic acid" RELATED [ChemIDplus:] xref: Beilstein:1098547 "Beilstein Registry Number" xref: ChemIDplus:110-44-1 "CAS Registry Number" xref: Gmelin:260824 "Gmelin Registry Number" xref: Gmelin:3063 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01030100 "LIPID MAPS instance" xref: NIST Chemistry WebBook:110-44-1 "CAS Registry Number" is_a: CHEBI:35962 ! sorbic acid [Term] id: CHEBI:38359 name: (2Z,4Z)-hexa-2,4-dienoic acid def: "A six-carbon monocarboxylic acid and PUFA with cis double bonds at C-2 and C-4; a natural organic compound used as a food preservative." [] synonym: "(2Z,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "cis,cis-sorbic acid" RELATED [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4-/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-FXZZPNMEDW" RELATED InChIKey [ChEBI:] xref: Beilstein:1720451 "Beilstein Registry Number" is_a: CHEBI:35962 ! sorbic acid [Term] id: CHEBI:38360 name: (2Z,4E)-hexa-2,4-dienoic acid def: "A sorbic acid that has formula C6H8O2." [] synonym: "(2Z,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-GHSKFCFADR" RELATED InChIKey [ChEBI:] xref: Beilstein:1720452 "Beilstein Registry Number" is_a: CHEBI:35962 ! sorbic acid [Term] id: CHEBI:38361 name: (2E,4Z)-hexa-2,4-dienoic acid def: "A sorbic acid that has formula C6H8O2." [] synonym: "(2E,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4+/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WSWCOQWTEOXDQX-QCNQLVNDDF" RELATED InChIKey [ChEBI:] xref: Beilstein:1720453 "Beilstein Registry Number" is_a: CHEBI:35962 ! sorbic acid [Term] id: CHEBI:38362 name: tariric acid alt_id: CHEBI:545183 def: "An octadecynoic acid that has formula C18H32O2." [] synonym: "6-octadecynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC#CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Delta(6)-octadecynoic acid" RELATED [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,14-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVZXZHWIIXHZOB-LILDFLRNCD" RELATED InChIKey [ChEBI:] synonym: "octadec-6-ynoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1726530 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030453 "LIPID MAPS instance" xref: NIST Chemistry WebBook:544-74-1 "CAS Registry Number" is_a: CHEBI:36034 ! octadecynoic acid [Term] id: CHEBI:38363 name: hept-6-enoic acid def: "A heptenoic acid that has formula C7H12O2." [] synonym: "6-heptenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "epsilon-heptenoic acid" RELATED [LIPID MAPS:] synonym: "hept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWNJOXUVHRXHSD-FZOZFQFYCS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCC=C" RELATED SMILES [ChEBI:] xref: ChemIDplus:1119-60-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01030016 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1119-60-4 "CAS Registry Number" is_a: CHEBI:36151 ! heptenoic acid [Term] id: CHEBI:38364 name: trans-hept-2-enoic acid def: "A hept-2-enoic acid that has formula C7H12O2." [] synonym: "(2E)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-hept-2-enoic acid" RELATED [ChemIDplus:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YURNCBVQZBJDAJ-KSBUXIQHDG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10352-88-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01030012 "LIPID MAPS instance" is_a: CHEBI:36152 ! hept-2-enoic acid [Term] id: CHEBI:38365 name: cis-hept-2-enoic acid def: "A hept-2-enoic acid that has formula C7H12O2." [] synonym: "(2Z)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-hept-2-enoic acid" RELATED [ChEBI:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YURNCBVQZBJDAJ-KSBYWOQWDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:36152 ! hept-2-enoic acid [Term] id: CHEBI:38366 name: trans-pent-2-enoic acid alt_id: CHEBI:288739 def: "A pent-2-enoic acid that has formula C5H8O2." [] synonym: "(2E)-2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-pent-2-en-1-oic acid" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YIYBQIKDCADOSF-QYPRIRBSDI" RELATED InChIKey [ChEBI:] synonym: "trans-2-pentenoic acid" RELATED [ChemIDplus:] synonym: "trans-alpha,beta-penteneoic acid" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:13991-37-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01030005 "LIPID MAPS instance" xref: NIST Chemistry WebBook:13991-37-2 "CAS Registry Number" is_a: CHEBI:35939 ! pent-2-enoic acid [Term] id: CHEBI:38367 name: cis-pent-2-enoic acid alt_id: CHEBI:288723 def: "A pent-2-enoic acid that has formula C5H8O2." [] synonym: "(2Z)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-pentenoic acid" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-alpha,beta-penteneoic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YIYBQIKDCADOSF-HMAZPXREDX" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:16666-42-5 "CAS Registry Number" is_a: CHEBI:35939 ! pent-2-enoic acid [Term] id: CHEBI:38368 name: pent-3-enoic acid def: "A pentenoic acid that has formula C5H8O2." [] synonym: "3-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(CC(O)=O)=CC" RELATED SMILES [ChEBI:] synonym: "beta-penteic acid" RELATED [LIPID MAPS:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUWNILCHFBLEQ-BRMMOCHJCR" RELATED InChIKey [ChEBI:] synonym: "pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:5204-64-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01030006 "LIPID MAPS instance" xref: NIST Chemistry WebBook:5204-64-8 "CAS Registry Number" is_a: CHEBI:25897 ! pentenoic acid [Term] id: CHEBI:38369 name: cis-pent-3-enoic acid def: "A pent-3-enoic acid that has formula C5H8O2." [] synonym: "(3Z)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-pentenoic acid" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-beta,gamma-penteneoic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2-/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUWNILCHFBLEQ-HGDJGCHTDV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33698-87-2 "CAS Registry Number" xref: NIST Chemistry WebBook:33698-87-2 "CAS Registry Number" is_a: CHEBI:38368 ! pent-3-enoic acid [Term] id: CHEBI:38370 name: trans-pent-3-enoic acid def: "A pent-3-enoic acid that has formula C5H8O2." [] synonym: "(3E)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-pent-3-en-1-oic acid" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIUWNILCHFBLEQ-QUHBZEQIDH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1617-32-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01030006 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1617-32-9 "CAS Registry Number" is_a: CHEBI:38368 ! pent-3-enoic acid [Term] id: CHEBI:38371 name: dodec-2-enoic acid def: "A dodecenoic acid that has formula C12H22O2." [] synonym: "2-dodecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(CCCCCCCCC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWGRNGPMLVJQH-NDKGDYFDCM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4412-16-2 "CAS Registry Number" xref: NIST Chemistry WebBook:4412-16-2 "CAS Registry Number" is_a: CHEBI:23867 ! dodecenoic acid [Term] id: CHEBI:38372 name: cis-dodec-2-enoic acid def: "A dodec-2-enoic acid that has formula C12H22O2." [] synonym: "(2Z)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10-/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWGRNGPMLVJQH-NFJULDJZDB" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030224 "LIPID MAPS instance" is_a: CHEBI:38371 ! dodec-2-enoic acid [Term] id: CHEBI:38373 name: dodec-3-enoic acid def: "A dodecenoic acid that has formula C12H22O2." [] synonym: "3-dodecenoic acid" RELATED [ChEBI:] synonym: "[H]C(CC(O)=O)=CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZJZNZATFHOMSJ-NDKGDYFDCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:23867 ! dodecenoic acid [Term] id: CHEBI:38374 name: trans-dodec-3-enoic acid def: "A dodec-3-enoic acid that has formula C12H22O2." [] synonym: "(3E)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9+/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZJZNZATFHOMSJ-MDUHJTDCDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:38373 ! dodec-3-enoic acid [Term] id: CHEBI:38375 name: dodec-9-enoic acid def: "A dodecenoic acid that has formula C12H22O2." [] synonym: "9-dodecenoic acid" RELATED [LIPID MAPS:] synonym: "9-lauroleic acid" RELATED [LIPID MAPS:] synonym: "[H]C(CCCCCCCC(O)=O)=CCC" RELATED SMILES [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=FKLSONDBCYHMOQ-NDKGDYFDCC" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030041 "LIPID MAPS instance" is_a: CHEBI:23867 ! dodecenoic acid [Term] id: CHEBI:38376 name: trans-dodec-9-enoic acid def: "A dodec-9-enoic acid that has formula C12H22O2." [] synonym: "(9E)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-9-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3+/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=FKLSONDBCYHMOQ-LCZOQWFPDU" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030041 "LIPID MAPS instance" is_a: CHEBI:38375 ! dodec-9-enoic acid [Term] id: CHEBI:38377 name: cis-dodec-9-enoic acid def: "A dodec-9-enoic acid that has formula C12H22O2." [] synonym: "(9Z)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3-/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=FKLSONDBCYHMOQ-DKSXGQMSDQ" RELATED InChIKey [ChEBI:] synonym: "lauroleic acid" RELATED [EuroFIR:] xref: LIPID MAPS:LMFA01030229 "LIPID MAPS instance" is_a: CHEBI:38375 ! dodec-9-enoic acid [Term] id: CHEBI:38378 name: trans-dodec-10-enoic acid def: "A dodec-10-enoic acid that has formula C12H22O2." [] synonym: "(10E)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-10-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2+/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVFLMXESYPIR-ZSKIAWDXDM" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030042 "LIPID MAPS instance" is_a: CHEBI:38379 ! dodec-10-enoic acid [Term] id: CHEBI:38379 name: dodec-10-enoic acid def: "A dodecenoic acid that has formula C12H22O2." [] synonym: "10-dodecenoic acid" RELATED [LIPID MAPS:] synonym: "10-lauroleic acid" RELATED [LIPID MAPS:] synonym: "[H]C(C)=CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVFLMXESYPIR-NDKGDYFDCT" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030042 "LIPID MAPS instance" is_a: CHEBI:23867 ! dodecenoic acid [Term] id: CHEBI:38380 name: cis-dodec-10-enoic acid def: "A dodec-10-enoic acid that has formula C12H22O2." [] synonym: "(10Z)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-10-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2-/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCVFLMXESYPIR-FKSCCAPADR" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030223 "LIPID MAPS instance" is_a: CHEBI:38379 ! dodec-10-enoic acid [Term] id: CHEBI:38381 name: dodec-11-enoic acid def: "A dodecenoic acid that has formula C12H22O2." [] synonym: "11-dodecenoic acid" RELATED [ChemIDplus:] synonym: "11-lauroleic acid" RELATED [LIPID MAPS:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GZZPOFFXKUVNSW-NDKGDYFDCS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCCCCC=C" RELATED SMILES [ChEBI:] xref: ChemIDplus:65423-25-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01030043 "LIPID MAPS instance" is_a: CHEBI:23867 ! dodecenoic acid [Term] id: CHEBI:38382 name: octadeca-9,11,13-trienoic acid def: "An octadecatrienoic acid that has formula C18H30O2." [] synonym: "9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC" RELATED SMILES [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "eleostearic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-LILDFLRNCT" RELATED InChIKey [ChEBI:] synonym: "octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13296-76-9 "CAS Registry Number" is_a: CHEBI:25633 ! octadecatrienoic acid [Term] id: CHEBI:38383 name: (E,Z,E)-octadeca-9,11,13-trienoic acid def: "An octadeca-9,11,13-trienoic acid that has formula C18H30O2." [] synonym: "(9E,11Z,13E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "(9E,11Z,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z,E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C\\C=C/C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-KNXULHGADL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:506-23-0 "CAS Registry Number" is_a: CHEBI:38382 ! octadeca-9,11,13-trienoic acid [Term] id: CHEBI:38384 name: all-trans-octadeca-9,11,13-trienoic acid def: "An octadeca-9,11,13-trienoic acid that has formula C18H30O2." [] synonym: "(9E,11E,13E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "(9E,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E,E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "(E,E,E)-octadeca-9,11,13-trienoic acid" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-AVTOYHHRDS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:544-73-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030148 "LIPID MAPS instance" is_a: CHEBI:38382 ! octadeca-9,11,13-trienoic acid [Term] id: CHEBI:38386 name: octadeca-11,13,15-trienoic acid def: "An octadecatrienoic acid that has formula C18H30O2." [] synonym: "1,13,15-octadecatrienoic acid" RELATED [ChEBI:] synonym: "[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC" RELATED SMILES [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSXWVPXJLXTOQQ-LILDFLRNCD" RELATED InChIKey [ChEBI:] synonym: "octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25633 ! octadecatrienoic acid [Term] id: CHEBI:38387 name: octadeca-9,11,15-trienoic acid def: "An octadecatrienoic acid that has formula C18H30O2." [] synonym: "9,11,15-octadecatrienoic acid" RELATED [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC" RELATED SMILES [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMLOMJSCCOUNI-LILDFLRNCY" RELATED InChIKey [ChEBI:] synonym: "octadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25633 ! octadecatrienoic acid relationship: is_conjugate_acid_of CHEBI:38390 ! octadeca-9,11,15-trienoate [Term] id: CHEBI:38388 name: octadeca-9,11,14-trienoic acid def: "An octadecatrienoic acid that has formula C18H30O2." [] synonym: "9,11,14-octadecatrienoic acid" RELATED [ChEBI:] synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-LILDFLRNCZ" RELATED InChIKey [ChEBI:] synonym: "octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25633 ! octadecatrienoic acid relationship: is_conjugate_acid_of CHEBI:38391 ! octadeca-9,11,14-trienoate [Term] id: CHEBI:38389 name: (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid def: "An octadeca-9,11,14-trienoic acid that has formula C18H30O2." [] synonym: "(9Z,11E,14Z)-octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/b5-4-,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-IBVGCQHODE" RELATED InChIKey [ChEBI:] is_a: CHEBI:38388 ! octadeca-9,11,14-trienoic acid [Term] id: CHEBI:38390 name: octadeca-9,11,15-trienoate def: "An octadecatrienoate that has formula C18H29O2." [] synonym: "9,11,15-octadecatrienoate" RELATED [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC" RELATED SMILES [ChEBI:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/p-1/fC18H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMLOMJSCCOUNI-SSRJEIEJCI" RELATED InChIKey [ChEBI:] synonym: "octadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36434 ! octadecatrienoate relationship: is_conjugate_base_of CHEBI:38387 ! octadeca-9,11,15-trienoic acid [Term] id: CHEBI:38391 name: octadeca-9,11,14-trienoate def: "An octadecatrienoate that has formula C18H29O2." [] synonym: "9,11,14-octadecatrienoate" RELATED [ChEBI:] synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/fC18H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-SSRJEIEJCJ" RELATED InChIKey [ChEBI:] synonym: "octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36434 ! octadecatrienoate relationship: is_conjugate_base_of CHEBI:38388 ! octadeca-9,11,14-trienoic acid [Term] id: CHEBI:38392 name: (9Z,11E,14Z)-octadeca-9,11,14-trienoate def: "An octadeca-9,11,14-trienoate that has formula C18H29O2." [] synonym: "(9Z,11E,14Z)-octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/C\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/b5-4-,8-7+,10-9-/fC18H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=STPHBDZEVRWTQO-GFAXEBIRDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:38391 ! octadeca-9,11,14-trienoate [Term] id: CHEBI:38393 name: octadeca-9,11-dienoate def: "An octadecadienoate that has formula C18H31O2." [] synonym: "9,11-octadecadienoate" RELATED [ChEBI:] synonym: "[H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/fC18H31O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBYXPOFIGCOSSB-XNHHLVJQCE" RELATED InChIKey [ChEBI:] synonym: "octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25626 ! octadecadienoate relationship: is_conjugate_base_of CHEBI:36025 ! octadeca-9,11-dienoic acid [Term] id: CHEBI:38394 name: octadec-11-ynoic acid def: "An octadecynoic acid that has formula C18H32O2." [] synonym: "11-octadecynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC#CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-6,9-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDRONPBCNLMFBT-LILDFLRNCA" RELATED InChIKey [ChEBI:] synonym: "octadec-11-ynoic acid" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMFA01030569 "LIPID MAPS instance" xref: NIST Chemistry WebBook:19220-40-7 "CAS Registry Number" is_a: CHEBI:36034 ! octadecynoic acid [Term] id: CHEBI:38396 name: lamenallenic acid def: "An allenic fatty acid that has formula C18H30O2." [] synonym: "(16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCCC=C=CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHBRXZJPXHXMCN-MBXQBGQKDC" RELATED InChIKey [ChEBI:] synonym: "Lamenallensaeure" RELATED [ChEBI:] synonym: "octadeca-5,6-trans-16-trienoic acid" RELATED [ChEBI:] xref: Beilstein:4136861 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030340 "LIPID MAPS instance" is_a: CHEBI:22355 ! allenic fatty acid is_a: CHEBI:25633 ! octadecatrienoic acid [Term] id: CHEBI:38397 name: heptadecafluorononanoic acid alt_id: CHEBI:390267 def: "An organofluorine compound that has formula C9HF17O2." [] synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9HF17O2" RELATED FORMULA [ChEBI:] synonym: "Heptadecafluornonansaeure" RELATED [ChEBI:] synonym: "heptadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Heptadekafluornonansaeure" RELATED [ChEBI:] synonym: "InChI=1/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZUFPBIDKMEQEQ-LELJVTLKCS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Perfluornonansaeure" RELATED [ChEBI:] synonym: "perfluoro-n-nonanoic acid" RELATED [ChemIDplus:] synonym: "perfluorononan-1-oic acid" RELATED [ChemIDplus:] synonym: "perfluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "PFNA" RELATED [ChEBI:] xref: Beilstein:1897287 "Beilstein Registry Number" xref: ChemIDplus:375-95-1 "CAS Registry Number" xref: Gmelin:317302 "Gmelin Registry Number" xref: NIST Chemistry WebBook:375-95-1 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:29019 ! nonanoic acid [Term] id: CHEBI:38398 name: hexadecafluorononanoic acid def: "Any derivative of nonanoic acid carrying sixteen fluoro substituents." [] synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:] synonym: "hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexadekafluornonansaeure" RELATED [ChEBI:] is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:29019 ! nonanoic acid [Term] id: CHEBI:38399 name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid def: "A hexadecafluorononanoic acid that has formula C9H2F16O2." [] synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-H-hexadecafluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "9-H-Hexadekafluornonansaeure" RELATED [NIST Chemistry WebBook:] synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:] synonym: "hexadecafluoro-nonanoic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=RARQGXBOCXOJPM-HXTKINSTCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F" RELATED SMILES [ChEBI:] synonym: "omega-H-Hexadekafluornonansaeure" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1810228 "Beilstein Registry Number" xref: ChemIDplus:76-21-1 "CAS Registry Number" xref: NIST Chemistry WebBook:76-21-1 "CAS Registry Number" is_a: CHEBI:38398 ! hexadecafluorononanoic acid [Term] id: CHEBI:38400 name: benzimidazolecarbaldehyde synonym: "benzimidazolecarbaldehydes" RELATED [ChEBI:] is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:49104 ! heteroarenecarbaldehyde [Term] id: CHEBI:38401 name: (R)-laballenic acid def: "A laballenic acid that has formula C18H32O2." [] synonym: "(-)-laballenic acid" RELATED [ChEBI:] synonym: "(5R)-octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJXBVWHSBEPDQ-VKDSSWMGDV" RELATED InChIKey [ChEBI:] xref: Beilstein:4135449 "Beilstein Registry Number" is_a: CHEBI:24993 ! laballenic acid relationship: is_enantiomer_of CHEBI:38402 ! (S)-laballenic acid [Term] id: CHEBI:38402 name: (S)-laballenic acid def: "A laballenic acid that has formula C18H32O2." [] synonym: "(5S)-octadeca-5,6-dienoic acid" RELATED [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXJXBVWHSBEPDQ-HZFZDWCWDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:24993 ! laballenic acid relationship: is_enantiomer_of CHEBI:38401 ! (R)-laballenic acid [Term] id: CHEBI:38403 name: (R)-lamenallenic acid def: "A lamenallenic acid that has formula C18H30O2." [] synonym: "(-)-lamenallenic acid" RELATED [ChEBI:] synonym: "(-)-octadeca-5,6-trans-16-trienoic acid" RELATED [ChEBI:] synonym: "(5R,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHBRXZJPXHXMCN-WUKDCCSRDF" RELATED InChIKey [ChEBI:] xref: Beilstein:4136862 "Beilstein Registry Number" is_a: CHEBI:38396 ! lamenallenic acid relationship: is_enantiomer_of CHEBI:38413 ! (S)-lamenallenic acid [Term] id: CHEBI:38404 name: flavonol 3-O-D-galactoside def: "A D-galactoside that has formula C21H20O8." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUDNWQSXPROHLK-LEIZQOOTBJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(Oc2c(oc3ccccc3c2=O)-c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03502 "KEGG COMPOUND" is_a: CHEBI:20961 ! D-galactoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:38405 name: antiogenin def: "A 12beta-hydroxy steroid that has formula C23H34O6." [] synonym: "3beta,5,12beta,14-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULRMPWVHLRZNOY-CFVFHYIWBH" RELATED InChIKey [ChEBI:] xref: Beilstein:1692913 "Beilstein Registry Number" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36847 ! 12beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid is_a: CHEBI:38195 ! 5beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:384056 name: 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide alt_id: CHEBI:43390 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:38406 name: 4-nitrophenyl N-acetyl-beta-D-galactosaminide def: "A N-acetyl-beta-D-galactosaminide that has formula C14H18N2O8." [] synonym: "4-nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+](O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H-,15,18,21,22)/p+1/t10-,11-,12+,13-,14-/m1/s1/fC14H19N2O8/h15,21H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCIBRRUUACOHCC-XJDRQWFVDI" RELATED InChIKey [ChEBI:] xref: Beilstein:96194 "Beilstein Registry Number" xref: ChemIDplus:14948-96-0 "CAS Registry Number" is_a: CHEBI:28451 ! N-acetyl-beta-D-galactosaminide [Term] id: CHEBI:38407 name: muconic acid alt_id: CHEBI:25424 alt_id: CHEBI:36156 def: "A hexadienedioic acid that has formula C6H6O4." [] synonym: "1,3-butadiene-1,4-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "[H]C(=CC=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "butadiene-1,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXXHDPDFNKHHGW-AUDIXQRPCS" RELATED InChIKey [ChEBI:] xref: Beilstein:1722248 "Beilstein Registry Number" xref: Beilstein:1756239 "Beilstein Registry Number" xref: ChemIDplus:505-70-4 "CAS Registry Number" is_a: CHEBI:24553 ! hexadienedioic acid relationship: has_role CHEBI:26619 ! secondary metabolite relationship: is_conjugate_acid_of CHEBI:36504 ! 5-carboxypenta-2,4-dienoate [Term] id: CHEBI:38408 name: chloromuconic acid is_a: CHEBI:36685 ! chlorocarboxylic acid relationship: has_functional_parent CHEBI:38407 ! muconic acid [Term] id: CHEBI:38409 name: 2,4-dichloromuconic acid def: "A dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C(O)=O)=C(Cl)C([H])=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-FLKJISBTCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:38422 ! dichloromuconic acid [Term] id: CHEBI:38410 name: 2,4-dichloro-trans,trans-muconic acid def: "A 2,4-dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "(2Z,4Z)-2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(2Z,4Z)-2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2-,4-1-/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-LJOCNMHQDB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C(Cl)\\C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:72945-11-0 "CAS Registry Number" is_a: CHEBI:38409 ! 2,4-dichloromuconic acid relationship: has_functional_parent CHEBI:27036 ! trans,trans-muconic acid [Term] id: CHEBI:38411 name: chlorocarboxylic acid anion synonym: "chlorocarboxylic acid anion" EXACT [ChEBI:] synonym: "chlorocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:38412 name: 2,4-dichloromuconate(2-) def: "A dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichloromuconate" RELATED [ChEBI:] synonym: "[H]C(C([O-])=O)=C(Cl)C([H])=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/fC6H2Cl2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHXOPKKNGKBBKG-SVVZBFEYCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:38424 ! dichloromuconate(2-) [Term] id: CHEBI:38413 name: (S)-lamenallenic acid def: "A lamenallenic acid that has formula C18H30O2." [] synonym: "(5S,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHBRXZJPXHXMCN-ZVZBIDBMDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:38396 ! lamenallenic acid relationship: is_enantiomer_of CHEBI:38403 ! (R)-lamenallenic acid [Term] id: CHEBI:38414 name: arsoles def: "Any of several substituted analogues of the parent compound arsole." [] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:38415 name: tellurophenes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:36652 ! organotellurium compound [Term] id: CHEBI:38416 name: selenophenes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:48102 ! organoselenium heterocyclic compound [Term] id: CHEBI:38418 name: 1,3-thiazole alt_id: CHEBI:26949 alt_id: CHEBI:38417 synonym: "1,3-thiazoles" RELATED [ChEBI:] is_a: CHEBI:48901 ! thiazoles [Term] id: CHEBI:38419 name: saturated organic heterobicyclic parent synonym: "saturated organic heterobicyclic parents" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:36388 ! saturated organic heterocyclic parent [Term] id: CHEBI:38420 name: quinuclidine def: "A saturated organic heterobicyclic parent that has formula C7H13N." [] synonym: "1,4-ethanopiperidine" RELATED [ChemIDplus:] synonym: "1,4-ethylenepiperidine" RELATED [NIST Chemistry WebBook:] synonym: "1-azabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-azabicyclo[2.2.2]octane" RELATED [NIST Chemistry WebBook:] synonym: "C1CN2CCC1CC2" RELATED SMILES [ChEBI:] synonym: "C7H13N" RELATED FORMULA [ChEBI:] synonym: "Chinuclidin" RELATED [ChEBI:] synonym: "InChI=1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYHFKPVCBCYGV-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "quinuclidine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:103111 "Beilstein Registry Number" xref: Beilstein:1679273 "Beilstein Registry Number" xref: Beilstein:5238377 "Beilstein Registry Number" xref: ChemIDplus:100-76-5 "CAS Registry Number" xref: Gmelin:26726 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100-76-5 "CAS Registry Number" is_a: CHEBI:26518 ! quinuclidines is_a: CHEBI:38419 ! saturated organic heterobicyclic parent [Term] id: CHEBI:38421 name: 2,5-dichloromuconic acid def: "A dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C([H])=C(Cl)C(O)=O)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-FLKJISBTCG" RELATED InChIKey [ChEBI:] xref: Beilstein:1725836 "Beilstein Registry Number" is_a: CHEBI:38422 ! dichloromuconic acid [Term] id: CHEBI:38422 name: dichloromuconic acid synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38408 ! chloromuconic acid [Term] id: CHEBI:38423 name: 2,5-dichloro-trans,trans-muconic acid def: "A 2,5-dichloromuconic acid that has formula C6H4Cl2O4." [] synonym: "(2Z,4Z)-2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1-,4-2-/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-ZJOPQNLMDJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\Cl)=C\\C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725837 "Beilstein Registry Number" is_a: CHEBI:38421 ! 2,5-dichloromuconic acid relationship: has_functional_parent CHEBI:27036 ! trans,trans-muconic acid [Term] id: CHEBI:38424 name: dichloromuconate(2-) synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloromuconate" RELATED [ChEBI:] is_a: CHEBI:38411 ! chlorocarboxylic acid anion [Term] id: CHEBI:38425 name: 2,5-dichloromuconate(2-) def: "A dichloromuconate(2-) that has formula C6H2Cl2O4." [] synonym: "2,5-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dichloromuconate" RELATED [ChEBI:] synonym: "[H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/fC6H2Cl2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HECLTTZJJYETPR-SVVZBFEYCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:38424 ! dichloromuconate(2-) [Term] id: CHEBI:38426 name: (2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate def: "A 2,3,5-trichloro-cis,cis-muconate(1-) that has formula C6H2Cl3O4." [] synonym: "(2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-/fC6H2Cl3O4/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHDWVTPNJCBFTN-ZEDZOVFBDV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\Cl)=C(Cl)/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38427 ! 2,3,5-trichloro-cis,cis-muconate(1-) relationship: is_tautomer_of CHEBI:36531 ! (2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate [Term] id: CHEBI:38427 name: 2,3,5-trichloro-cis,cis-muconate(1-) synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] synonym: "hydrogen (2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38411 ! chlorocarboxylic acid anion relationship: is_conjugate_acid_of CHEBI:19298 ! 2,3,5-trichloro-cis,cis-muconate(2-) relationship: is_conjugate_base_of CHEBI:31069 ! 2,3,5-trichloro-cis,cis-muconic acid [Term] id: CHEBI:38428 name: 3-chloromuconic acid def: "A monochloromuconic acid that has formula C6H5ClO4." [] synonym: "3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-PSPNOWEWCZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20665-95-6 "CAS Registry Number" is_a: CHEBI:38429 ! monochloromuconic acid [Term] id: CHEBI:38429 name: monochloromuconic acid synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "chloromuconic acid" RELATED [ChemIDplus:] xref: ChemIDplus:52050-02-9 "CAS Registry Number" is_a: CHEBI:38408 ! chloromuconic acid [Term] id: CHEBI:38430 name: 1-benzazepine def: "A benzazepine that has formula C10H9N." [] synonym: "1H-1-benzazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQFQCHIDRBIESA-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "N1C=CC=Cc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1363726 "Beilstein Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:35676 ! benzazepine is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:38431 name: 1,4-benzodiazepine def: "A benzodiazepine that has formula C9H8N2." [] synonym: "1H-1,4-benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUJAGMICFDYKNR-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N1C=CN=Cc2ccccc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:264-64-2 "CAS Registry Number" is_a: CHEBI:22720 ! benzodiazepine is_a: CHEBI:35570 ! mancude organic heterobicyclic parent [Term] id: CHEBI:38432 name: (E,E)-3-chloromuconic acid def: "A 3-chloromuconic acid that has formula C6H5ClO4." [] synonym: "(2E,4E)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3+/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-GAEDDSRPDD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724080 "Beilstein Registry Number" is_a: CHEBI:38428 ! 3-chloromuconic acid relationship: has_functional_parent CHEBI:27671 ! cis,trans-muconic acid [Term] id: CHEBI:38433 name: 3-chloro-trans,trans-muconic acid def: "A 3-chloromuconic acid that has formula C6H5ClO4." [] synonym: "(2Z,4E)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-VAJIXYKRDV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C(Cl)=C\\C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38428 ! 3-chloromuconic acid relationship: has_functional_parent CHEBI:27036 ! trans,trans-muconic acid [Term] id: CHEBI:38434 name: 2-chloromuconic acid def: "A monochloromuconic acid that has formula C6H5ClO4." [] synonym: "2-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "2-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloromuconic acid" EXACT [ChemIDplus:] synonym: "[H]C(=CC([H])=C(Cl)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZNNVVBQWHRHHH-PSPNOWEWCB" RELATED InChIKey [ChEBI:] xref: Beilstein:1724075 "Beilstein Registry Number" xref: ChemIDplus:28823-37-2 "CAS Registry Number" is_a: CHEBI:38429 ! monochloromuconic acid [Term] id: CHEBI:38435 name: (Z,Z)-3-chloromuconic acid def: "A 3-chloromuconic acid that has formula C6H5ClO4." [] synonym: "(2Z,4Z)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "3-chloro-cis-muconic acid" RELATED [ChemIDplus:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3-/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICMVYBXQDUXEEE-GHBJUCRQDR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:76799-83-2 "CAS Registry Number" is_a: CHEBI:38428 ! 3-chloromuconic acid relationship: has_functional_parent CHEBI:27671 ! cis,trans-muconic acid [Term] id: CHEBI:38436 name: muconic semialdehyde is_a: CHEBI:26643 ! semialdehyde [Term] id: CHEBI:38437 name: tetrachloromuconic acid def: "A chloromuconic acid that has formula C6H2Cl4O4." [] synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-KZZMUEETCK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1798114 "Beilstein Registry Number" is_a: CHEBI:38408 ! chloromuconic acid relationship: is_conjugate_acid_of CHEBI:38442 ! tetrachloromuconate(2-) [Term] id: CHEBI:38439 name: N-acetyl-D-glucosaminate alt_id: CHEBI:12454 alt_id: CHEBI:38438 synonym: "2-acetamido-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H14NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1/fC8H14NO7/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-UQFVEVEZDB" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-glucosaminate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01133 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18391 ! D-gluconate relationship: is_conjugate_base_of CHEBI:16948 ! N-acetyl-D-glucosaminic acid [Term] id: CHEBI:38440 name: N-acetyl-D-galactosaminic acid synonym: "2-acetamido-2-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C8H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6+,7-/m1/s1/f/h9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZKNVSNNPRQZJB-QHKFHWTDDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03408 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16534 ! D-galactonic acid relationship: is_conjugate_acid_of CHEBI:28655 ! N-acetyl-D-galactosaminate [Term] id: CHEBI:38441 name: tetrachloro-cis,cis-muconate(2-) def: "A tetrachloromuconate(2-) that has formula C6Cl4O4." [] synonym: "(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2-/fC6Cl4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-YGUMAJGADZ" RELATED InChIKey [ChEBI:] synonym: "tetrachloro-cis,cis-muconate" RELATED [UM-BBD:] xref: UM-BBD:c0736 "UM-BBD compID" is_a: CHEBI:38442 ! tetrachloromuconate(2-) relationship: is_conjugate_base_of CHEBI:26887 ! tetrachloro-cis,cis-muconic acid [Term] id: CHEBI:38442 name: tetrachloromuconate(2-) def: "A chlorocarboxylic acid anion that has formula C6Cl4O4." [] synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioate" RELATED [ChEBI:] synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/fC6Cl4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-NWDYQXKVCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:38411 ! chlorocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:38437 ! tetrachloromuconic acid [Term] id: CHEBI:38443 name: 1-benzopyran synonym: "1-benzopyrans" RELATED [ChEBI:] is_a: CHEBI:22727 ! benzopyran [Term] id: CHEBI:38444 name: 2-benzopyran synonym: "2-benzopyrans" RELATED [ChEBI:] is_a: CHEBI:22727 ! benzopyran [Term] id: CHEBI:38445 name: chromenone synonym: "chromenones" RELATED [ChEBI:] is_a: CHEBI:23232 ! chromenes [Term] id: CHEBI:38447 name: tetrachloro-trans,trans-muconic acid def: "A tetrachloromuconic acid that has formula C6H2Cl4O4." [] synonym: "(2E,4E)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1+,4-2+/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPEJMVTXTHBTBS-IOXUNXBKDO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\Cl)=C(Cl)\\C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2277422 "Beilstein Registry Number" is_a: CHEBI:38437 ! tetrachloromuconic acid [Term] id: CHEBI:38448 name: trichloromuconic acid synonym: "C6H3Cl3O4" RELATED FORMULA [ChEBI:] synonym: "trichloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "trichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38408 ! chloromuconic acid [Term] id: CHEBI:38449 name: methoxyfenozide alt_id: CHEBI:185007 def: "A bisacylhydrazine insecticide that has formula C22H28N2O3." [] synonym: "3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "C22H28N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCAWEPFNJXQPAN-MPIMZMORCV" RELATED InChIKey [ChEBI:] synonym: "methoxyfenozide" EXACT [ChemIDplus:] synonym: "N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" RELATED [ChemIDplus:] synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-tert-butyl-N'-(3-methoxy-o-toluoyl)-3,5-xylohydrazide" RELATED [ChemIDplus:] xref: Beilstein:8435860 "Beilstein Registry Number" xref: ChemIDplus:161050-58-4 "CAS Registry Number" is_a: CHEBI:38455 ! bisacylhydrazine insecticide relationship: has_functional_parent CHEBI:38457 ! N'-benzoyl-N-(tert-butyl)benzohydrazide [Term] id: CHEBI:38450 name: chromafenozide alt_id: CHEBI:481705 def: "A bisacylhydrazine insecticide that has formula C24H30N2O3." [] synonym: "C24H30N2O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "chromafenozide" EXACT [ChemIDplus:] synonym: "InChI=1/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPNSNYBUADCFDR-LNNLXFCOCC" RELATED InChIKey [ChEBI:] synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methylchromane-6-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10113703 "Beilstein Registry Number" xref: ChemIDplus:143807-66-3 "CAS Registry Number" is_a: CHEBI:38455 ! bisacylhydrazine insecticide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:38451 name: halofenozide alt_id: CHEBI:481704 def: "A bisacylhydrazine insecticide that has formula C18H19ClN2O2." [] synonym: "4-chlorobenzoic acid 2-benzoyl-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "C18H19ClN2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "halofenozide" EXACT [ChemIDplus:] synonym: "InChI=1/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNKHSLKYRMDDNQ-UYBDAZJACW" RELATED InChIKey [ChEBI:] synonym: "N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8421868 "Beilstein Registry Number" xref: ChemIDplus:112226-61-6 "CAS Registry Number" is_a: CHEBI:38455 ! bisacylhydrazine insecticide relationship: has_functional_parent CHEBI:38457 ! N'-benzoyl-N-(tert-butyl)benzohydrazide [Term] id: CHEBI:38452 name: tebufenozide alt_id: CHEBI:481703 def: "A bisacylhydrazine insecticide that has formula C22H28N2O2." [] synonym: "3,5-dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide" RELATED [ChemIDplus:] synonym: "C22H28N2O2" RELATED FORMULA [ChEBI:] synonym: "CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYPNKSZPJQQLRK-MPIMZMORCV" RELATED InChIKey [ChEBI:] synonym: "N'-(t-butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine" RELATED [ChemIDplus:] synonym: "N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "tebufenozide" EXACT [ChemIDplus:] xref: Beilstein:7822297 "Beilstein Registry Number" xref: ChemIDplus:112410-23-8 "CAS Registry Number" is_a: CHEBI:38455 ! bisacylhydrazine insecticide relationship: has_functional_parent CHEBI:38457 ! N'-benzoyl-N-(tert-butyl)benzohydrazide [Term] id: CHEBI:38453 name: 1,2-dibenzoylhydrazine alt_id: CHEBI:291451 def: "A carbohydrazide that has formula C14H12N2O2." [] synonym: "1,2-dibenzoylhydrazine" EXACT [NIST Chemistry WebBook:] synonym: "benzoic acid, 2-benzoylhydrazide" RELATED [ChemIDplus:] synonym: "C14H12N2O2" RELATED FORMULA [ChEBI:] synonym: "C6H5-CO-NH-NH-CO-C6H5" RELATED [IUPAC:] synonym: "dibenzoylhydrazine" RELATED [ChemIDplus:] synonym: "InChI=1/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRIYLZJLGTQJX-LUXCBXFACV" RELATED InChIKey [ChEBI:] synonym: "N'-benzoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-dibenzoylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "O=C(NNC(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:523810 "Beilstein Registry Number" xref: ChemIDplus:787-84-8 "CAS Registry Number" xref: Gmelin:281733 "Gmelin Registry Number" xref: NIST Chemistry WebBook:787-84-8 "CAS Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:38454 name: benzohydrazide alt_id: CHEBI:303213 def: "A carbohydrazide that has formula C7H8N2O." [] synonym: "benzhydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoic acid, hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzoic hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzoylhydrazine" RELATED [ChemIDplus:] synonym: "C6H5-CO-NH-NH2" RELATED [IUPAC:] synonym: "C7H8N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WARCRYXKINZHGQ-BGGKNDAXCF" RELATED InChIKey [ChEBI:] synonym: "NNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:471797 "Beilstein Registry Number" xref: ChemIDplus:613-94-5 "CAS Registry Number" xref: Gmelin:68991 "Gmelin Registry Number" xref: NIST Chemistry WebBook:613-94-5 "CAS Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:38455 name: bisacylhydrazine insecticide synonym: "bisacylhydrazine insecticides" RELATED [ChEBI:] synonym: "diacylhydrazine insecticides" RELATED [ChEBI:] is_a: CHEBI:35363 ! carbohydrazide relationship: has_role CHEBI:38456 ! ecdysone agonist [Term] id: CHEBI:38456 name: ecdysone agonist synonym: "ecdysone agonists" RELATED [ChEBI:] synonym: "ecdysone mimetic" RELATED [ChEBI:] is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:38457 name: N'-benzoyl-N-(tert-butyl)benzohydrazide alt_id: CHEBI:481706 def: "A bisacylhydrazine insecticide that has formula C18H20N2O2." [] synonym: "benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "C18H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=NISLLQUWIJASOV-LILDFLRNCJ" RELATED InChIKey [ChEBI:] synonym: "N'-benzoyl-N-(tert-butyl)benzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-benzoyl-N-tert-butylbenzohydrazide" RELATED [IUPAC:] synonym: "RH 5849" RELATED [ChemIDplus:] xref: Beilstein:4257030 "Beilstein Registry Number" xref: ChemIDplus:112225-87-3 "CAS Registry Number" is_a: CHEBI:38455 ! bisacylhydrazine insecticide relationship: has_functional_parent CHEBI:38453 ! 1,2-dibenzoylhydrazine [Term] id: CHEBI:38459 name: oxindole def: "A compound based on an oxindole skeleton." [] is_a: CHEBI:24829 ! indolones [Term] id: CHEBI:38460 name: methylindole synonym: "methylindole" EXACT [ChEBI:] synonym: "methylindoles" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:38461 name: carbamate insecticide synonym: "carbamate insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:38462 name: acetylcholinesterase inhibitor synonym: "acetylcholine esterase inhibitor" RELATED [ChEBI:] synonym: "acetylcholinesterase inhibitors" RELATED [ChEBI:] synonym: "AChEI" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:38463 name: alanycarb def: "A carbamate ester that has formula C17H25N3O4S2." [] synonym: "C17H25N3O4S2" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\\N=C(\\C)SC" RELATED SMILES [ChEBI:] synonym: "ethyl (3Z)-9-benzyl-3,7-dimethyl-6-oxo-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate" RELATED [IUPAC:] synonym: "ethyl N-benzyl-N-({methyl[({[(1Z)-1-(methylsulfanyl)ethylidene]amino}oxy)carbonyl]amino}sulfanyl)-beta-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=GMAUQNJOSOMMHI-JXAWBTAJBC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83130-01-2 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38465 name: butocarboxim def: "A carbamate ester that has formula C7H14N2O2S." [] synonym: "(2E)-2-(([(Methylamino)carbonyl]oxy)imino)-3-(methylsulfanyl)butane" RELATED [NIST Chemistry WebBook:] synonym: "3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "Afiline" RELATED [ChemIDplus:] synonym: "Butocarboxime" RELATED [ChemIDplus:] synonym: "C7H14N2O2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)O\\N=C(\\C)C(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SFNPDDSJBGRXLW-MGRUMOMHDA" RELATED InChIKey [ChEBI:] synonym: "N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2087348 "Beilstein Registry Number" xref: ChemIDplus:34681-10-2 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38469 ! 3-(methylsulfanyl)butan-2-one oxime relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38466 name: imidazolyl carboxylic acid anion synonym: "imidazolyl carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:38467 name: indolyl alcohol synonym: "indolyl alcohols" RELATED [ChEBI:] is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:38468 name: indol-3-yl carboxylic acid anion synonym: "indol-3-yl carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:38469 name: 3-(methylsulfanyl)butan-2-one oxime def: "A ketoxime that has formula C5H11NOS." [] synonym: "3-(methylsulfanyl)butan-2-ylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Methylthio)butan-2-one oxime" RELATED [ChemIDplus:] synonym: "C5H11NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)C(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WDQAHRJGGIAFLZ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2203785 "Beilstein Registry Number" xref: ChemIDplus:34681-09-9 "CAS Registry Number" is_a: CHEBI:24983 ! ketoxime [Term] id: CHEBI:38470 name: butoxycarboxim def: "A carbamate ester that has formula C7H14N2O4S." [] synonym: "3-(Methylsulfonyl)-2-butanone O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "3-(Methylsulfonyl)-2-butanone O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "3-Mesylbutanone O-methylcarbamoyloxime" RELATED [ChemIDplus:] synonym: "Butoxycarboxime" RELATED [ChEBI:] synonym: "C7H14N2O4S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)ON=C(C)C(C)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTJBHIROCMPUKL-FZOZFQFYCD" RELATED InChIKey [ChEBI:] synonym: "N-(methylcarbamoyloxy)-3-(methanesulfonyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:34681-23-7 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38471 name: azadirachtin B def: "An azadirachtin that has formula C35H44O16." [] synonym: "[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C35H44O16" RELATED FORMULA [ChEBI:] synonym: "dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNJWQUOZFUQQJ-UZTPERQEBR" RELATED InChIKey [ChEBI:] xref: Beilstein:8182268 "Beilstein Registry Number" xref: ChemIDplus:95507-03-2 "CAS Registry Number" is_a: CHEBI:38473 ! azadirachtin [Term] id: CHEBI:38472 name: acetonitrile alt_id: CHEBI:167897 alt_id: CHEBI:22185 alt_id: CHEBI:30972 alt_id: CHEBI:41432 def: "A nitrile that has formula C2H3N." [] synonym: "ACETONITRILE" EXACT [PDBeChem:] synonym: "acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "CC#N" RELATED SMILES [ChEBI:] synonym: "CH3-C#N" RELATED [IUPAC:] synonym: "cyanomethane" RELATED [NIST Chemistry WebBook:] synonym: "ethanenitrile" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H3N/c1-2-3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEVYAHXRMPXWCK-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "MeCN" RELATED [IUPAC:] synonym: "methyl cyanide" RELATED [IUPAC:] synonym: "NCMe" RELATED [ChEBI:] xref: Beilstein:741857 "Beilstein Registry Number" xref: ChemIDplus:75-05-8 "CAS Registry Number" xref: Gmelin:895 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-05-8 "CAS Registry Number" xref: PDBeChem:CCN "PDBeChem" is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:38473 name: azadirachtin def: "A family of terpenoids isolated from the neem tree (Azadirachta indica)." [] synonym: "azadirachtins" RELATED [ChEBI:] is_a: CHEBI:39434 ! limonoid relationship: has_role CHEBI:22917 ! phytogenic insecticide relationship: has_role CHEBI:38456 ! ecdysone agonist [Term] id: CHEBI:38474 name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol def: "A 1-benzofuran that has formula C10H12O2." [] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranol" RELATED [ChemIDplus:] synonym: "2,3-Dihydro-2,2-dimethyl-7-hydroxybenzofuran" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:] synonym: "Carbofuran 7-phenol" RELATED [ChemIDplus:] synonym: "Carbofuran phenol" RELATED [ChemIDplus:] synonym: "CC1(C)Cc2cccc(O)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WJGPNUBJBMCRQH-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:1423768 "Beilstein Registry Number" xref: ChemIDplus:1563-38-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1563-38-8 "CAS Registry Number" is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:38475 name: 2,2-dimethyl-2,3-dihydrobenzofuran def: "A 1-benzofuran that has formula C10H12O." [] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2,2-dimethylbenzofuran" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)Cc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UJMGZPCKYHBCKU-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:109951 "Beilstein Registry Number" xref: ChemIDplus:6337-33-3 "CAS Registry Number" xref: NIST Chemistry WebBook:6337-33-3 "CAS Registry Number" is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:38476 name: carbosulfan def: "A 1-benzofuran that has formula C20H32N2O3S." [] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl](methyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32N2O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "Dibutylaminosulfenylcarbofuran" RELATED [ChemIDplus:] synonym: "InChI=1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JLQUFIHWVLZVTJ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:1397995 "Beilstein Registry Number" xref: ChemIDplus:55285-14-8 "CAS Registry Number" xref: NIST Chemistry WebBook:55285-14-8 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38477 name: formamidine def: "A member of the formamidines that has formula CH4N2." [] synonym: "[H]C(N)=N" RELATED SMILES [ChEBI:] synonym: "CH4N2" RELATED FORMULA [ChEBI:] synonym: "formamidine" EXACT [ChemIDplus:] synonym: "formimidamide" RELATED [IUPAC:] synonym: "HC(=NH)-NH2" RELATED [IUPAC:] synonym: "imidoformamide" RELATED [ChEBI:] synonym: "InChI=1/CH4N2/c2-1-3/h1H,(H3,2,3)/f/h2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PNKUSGQVOMIXLU-RKPNURRMCR" RELATED InChIKey [ChEBI:] synonym: "methanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "methanoic acid amidine" RELATED [ChemIDplus:] xref: Beilstein:878149 "Beilstein Registry Number" xref: ChemIDplus:463-52-5 "CAS Registry Number" xref: Gmelin:217264 "Gmelin Registry Number" is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:51917 ! formamidines relationship: has_functional_parent CHEBI:30751 ! formic acid [Term] id: CHEBI:38478 name: acetamidine def: "A carboxamidine that has formula C2H6N2." [] synonym: "Acetamidin" RELATED [ChEBI:] synonym: "acetamidine" EXACT [ChemIDplus:] synonym: "acetimidamide" RELATED [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "CC(N)=N" RELATED SMILES [ChEBI:] synonym: "CH3-C(=NH)-NH2" RELATED [IUPAC:] synonym: "ethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)/f/h3H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OQLZINXFSUDMHM-ZQIVSYCYCE" RELATED InChIKey [ChEBI:] xref: Beilstein:605302 "Beilstein Registry Number" xref: ChemIDplus:143-37-3 "CAS Registry Number" xref: Gmelin:323199 "Gmelin Registry Number" xref: NIST Chemistry WebBook:143-37-3 "CAS Registry Number" is_a: CHEBI:35359 ! carboxamidine relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:38481 name: alkaloid ester synonym: "alkaloid esters" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:38482 name: indole alkaloid fundamental parent synonym: "indole alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38483 name: ethiofencarb alt_id: CHEBI:569662 def: "A carbamate ester that has formula C11H15NO2S." [] synonym: "2-((Ethylthio)methyl)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "2-((Ethylthio)methyl)phenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "2-[(ethylsulfanyl)methyl]phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(Ethylthio)-o-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "alpha-Ethylthio-o-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:] synonym: "CCSCc1ccccc1OC(=O)NC" RELATED SMILES [ChEBI:] synonym: "Croneton" RELATED [ChemIDplus:] synonym: "InChI=1/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEZNVIYQEUHLNI-XWKXFZRBCO" RELATED InChIKey [ChEBI:] xref: Beilstein:2973224 "Beilstein Registry Number" xref: ChemIDplus:29973-13-5 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38487 ! 2-[(ethylsulfanyl)methyl]phenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38484 name: ergoline alt_id: CHEBI:23326 alt_id: CHEBI:35503 def: "An ergot alkaloid that has formula C14H16N2." [] synonym: "(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline" RELATED [IUPAC:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2" RELATED SMILES [ChEBI:] synonym: "C14H16N2" RELATED FORMULA [ChEBI:] synonym: "ergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGUXDUPXYFCTE-ZWNOBZJWBD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:478-88-6 "CAS Registry Number" is_a: CHEBI:23943 ! ergot alkaloid is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:38485 name: indolizines is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38486 name: aspidospermidine alt_id: CHEBI:22664 alt_id: CHEBI:35791 alt_id: CHEBI:623054 def: "An indole alkaloid fundamental parent that has formula C19H26N2." [] synonym: "[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1ccccc1N2)[C@@]34[H]" RELATED SMILES [ChEBI:] synonym: "aspidospermidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YAAIPCQYJYPITK-NCXUSEDFBY" RELATED InChIKey [ChEBI:] xref: Beilstein:1587608 "Beilstein Registry Number" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:38487 name: 2-[(ethylsulfanyl)methyl]phenol def: "An alkyl sulfide that has formula C9H12OS." [] synonym: "2-[(ethylsulfanyl)methyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(ethylthio)methyl]phenol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(Ethylthio)-o-cresol" RELATED [ChemIDplus:] synonym: "C9H12OS" RELATED FORMULA [ChemIDplus:] synonym: "CCSCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "Ethyl 2-hydroxybenzyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZBBPVLBIUUYRH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:5924719 "Beilstein Registry Number" xref: ChemIDplus:65370-06-1 "CAS Registry Number" xref: NIST Chemistry WebBook:65370-06-1 "CAS Registry Number" is_a: CHEBI:22327 ! alkyl sulfide relationship: has_functional_parent CHEBI:28054 ! o-cresol [Term] id: CHEBI:38488 name: formamidine insecticide is_a: CHEBI:38490 ! formamidine pesticide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:38489 name: formamidine acaricide is_a: CHEBI:38490 ! formamidine pesticide is_a: CHEBI:39366 ! organonitrogen acaricide [Term] id: CHEBI:38490 name: formamidine pesticide is_a: CHEBI:39365 ! organonitrogen pesticide relationship: has_functional_parent CHEBI:38477 ! formamidine [Term] id: CHEBI:38491 name: formetanate def: "A carbamate ester that has formula C11H15N3O2." [] synonym: "3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N3O2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cccc(c1)N=CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMFNNCGOSPBBAD-XWKXFZRBCF" RELATED InChIKey [ChEBI:] synonym: "N'-(m-Hydroxyphenyl)-N,N-dimethylformamidine methylcarbamate ester" RELATED [ChemIDplus:] xref: Beilstein:2807600 "Beilstein Registry Number" xref: ChemIDplus:22259-30-9 "CAS Registry Number" xref: NIST Chemistry WebBook:22259-30-9 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38493 ! N'-(3-hydroxyphenyl)-N,N-dimethylformamidine relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38492 name: 1,3,5-thiadiazinane def: "A thiadiazinane that has formula C3H8N2S." [] synonym: "1,3,5-thiadiazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1NCSCN1" RELATED SMILES [ChEBI:] synonym: "C3H8N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NFTYTWBQWMVJIM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38781 ! thiadiazinane [Term] id: CHEBI:38493 name: N'-(3-hydroxyphenyl)-N,N-dimethylformamidine def: "A formamidine that has formula C9H12N2O." [] synonym: "C9H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)C=Nc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RKXRPBBZGFLVTF-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylformimidamide" RELATED [IUPAC:] synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylmethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylformamidine" RELATED [ChEBI:] synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylmethanimidamide" RELATED [IUPAC:] xref: Beilstein:1935349 "Beilstein Registry Number" xref: ChemIDplus:25635-97-6 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:51917 ! formamidines relationship: has_functional_parent CHEBI:38477 ! formamidine [Term] id: CHEBI:38494 name: benzoylurea insecticide synonym: "benzoylurea insecticides" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:39416 ! N-benzoylurea relationship: has_role CHEBI:39379 ! lepidopteran inhibitor of chitin biosynthesis [Term] id: CHEBI:38495 name: aluminium phosphide def: "An aluminium salt that has formula AlP." [] synonym: "[Al+3].[P-3]" RELATED SMILES [ChEBI:] synonym: "AlP" RELATED FORMULA [ChEBI:] synonym: "aluminium phosphide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum monophosphide" RELATED [NIST Chemistry WebBook:] synonym: "aluminum phosphide" RELATED [ChemIDplus:] synonym: "InChI=1/Al.P/q+3;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PGCGUUGEUBFBPP-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20859-73-8 "CAS Registry Number" xref: Gmelin:37808 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20859-73-8 "CAS Registry Number" is_a: CHEBI:35510 ! aluminium salt relationship: has_role CHEBI:38500 ! mitochondrial cytochrome-c oxidase inhibitor [Term] id: CHEBI:38496 name: electron-transport chain inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:38497 name: respiratory-chain inhibitor is_a: CHEBI:38496 ! electron-transport chain inhibitor [Term] id: CHEBI:38498 name: mitochondrial NADH:ubiquinone reductase inhibitor synonym: "mitochondrial complex I inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex I inhibitors" RELATED [ChEBI:] synonym: "mitochondrial NADH dehydrogenase inhibitor" RELATED [ChEBI:] is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:38503 ! NADH:ubiquinone reductase inhibitor [Term] id: CHEBI:38499 name: mitochondrial cytochrome-bc1 complex inhibitor synonym: "mitochondrial complex III inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex III inhibitors" RELATED [ChEBI:] is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:38502 ! cytochrome-bc1 complex inhibitor [Term] id: CHEBI:38500 name: mitochondrial cytochrome-c oxidase inhibitor synonym: "mitochondrial complex IV inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex IV inhibitors" RELATED [ChEBI:] synonym: "mitochondrial cytochrome-c oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:38501 ! cytochrome-c oxidase inhibitor [Term] id: CHEBI:38501 name: cytochrome-c oxidase inhibitor is_a: CHEBI:38497 ! respiratory-chain inhibitor [Term] id: CHEBI:38502 name: cytochrome-bc1 complex inhibitor is_a: CHEBI:38497 ! respiratory-chain inhibitor [Term] id: CHEBI:38503 name: NADH:ubiquinone reductase inhibitor is_a: CHEBI:38497 ! respiratory-chain inhibitor [Term] id: CHEBI:38504 name: furathiocarb def: "A 1-benzofuran that has formula C18H26N2O5S." [] synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranyl 2,4-dimethyl-5-oxo-6-oxa-3-thia-2,4-diazadecanoate" RELATED [ChemIDplus:] synonym: "butyl 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Butyl 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N,N-dimethyl-N,N-thiodicarbamate" RELATED [ChemIDplus:] synonym: "C18H26N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "Deltanit" RELATED [ChemIDplus:] synonym: "InChI=1/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAWJXYBZNNRMNO-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:8396473 "Beilstein Registry Number" xref: ChemIDplus:65907-30-4 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38505 name: isoprocarb def: "A carbamate ester that has formula C11H15NO2." [] synonym: "2-(1-Methylethyl)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "2-(1-Methylethyl)phenyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "2-(propan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-isopropylphenyl methylcarbamate" RELATED [IUPAC:] synonym: "C11H15NO2" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)Oc1ccccc1C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBSJMKIUCUGGNG-XWKXFZRBCW" RELATED InChIKey [ChEBI:] synonym: "N-Methyl-2-isopropylphenylcarbam" RELATED [NIST Chemistry WebBook:] synonym: "o-Cumenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Cumenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Isopropylphenol methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Isopropylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Isopropylphenyl N-methylcarbamate" RELATED [ChemIDplus:] xref: Beilstein:1875020 "Beilstein Registry Number" xref: ChemIDplus:2631-40-5 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38506 ! 2-isopropylphenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38506 name: 2-isopropylphenol alt_id: CHEBI:138147 def: "A phenol that has formula C9H12O." [] synonym: "1-Hydroxy-2-isopropylbenzene" RELATED [ChemIDplus:] synonym: "2-(1-Methylethyl)phenol" RELATED [ChemIDplus:] synonym: "2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRBJBYGJVIBWIY-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "o-Cumenol" RELATED [ChemIDplus:] synonym: "o-Hydroxycumene" RELATED [ChemIDplus:] synonym: "o-Isopropylphenol" RELATED [ChemIDplus:] xref: Beilstein:1363322 "Beilstein Registry Number" xref: ChemIDplus:88-69-7 "CAS Registry Number" xref: NIST Chemistry WebBook:88-69-7 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:34656 ! cumene [Term] id: CHEBI:38508 name: methiocarb def: "A carbamate ester that has formula C11H15NO2S." [] synonym: "3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dimethyl-4-(methylthio)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "4-Methylmercapto-3,5-xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "4-Methylthio-3,5-dimethylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "4-Methylthio-3,5-xylyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cc(C)c(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFBPRJGDJKVWAH-XWKXFZRBCI" RELATED InChIKey [ChEBI:] xref: Beilstein:1881431 "Beilstein Registry Number" xref: ChemIDplus:2032-65-7 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38509 ! 3,5-dimethyl-4-(methylsulfanyl)phenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:33904 ! molluscicide relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38509 name: 3,5-dimethyl-4-(methylsulfanyl)phenol def: "An aryl sulfide that has formula C9H12OS." [] synonym: "3,5-dimethyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dimethyl-4-(methylthio)phenol" RELATED [ChemIDplus:] synonym: "4-(Methylthio)-3,5-dimethylphenol" RELATED [ChemIDplus:] synonym: "4-(Methylthio)-3,5-xylenol" RELATED [ChemIDplus:] synonym: "4-Methylthio-3,5-xylenol" RELATED [ChemIDplus:] synonym: "C9H12OS" RELATED FORMULA [ChEBI:] synonym: "CSc1c(C)cc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JGFZITGNFAVSKU-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7379-51-3 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:35683 ! aryl sulfide [Term] id: CHEBI:38510 name: azadirachtin H alt_id: CHEBI:543738 def: "An azadirachtin that has formula C33H42O14." [] synonym: "[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "C33H42O14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25+,27+,28+,29+,30+,31+,32+,33+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILMJTWSQVCYIKY-YAYGENDCBO" RELATED InChIKey [ChEBI:] synonym: "methyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-10a(8H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7508573 "Beilstein Registry Number" is_a: CHEBI:38473 ! azadirachtin [Term] id: CHEBI:38511 name: indolizidine alkaloid synonym: "indolizidine alkaloids" RELATED [ChEBI:] synonym: "indolizine alkaloids" RELATED [ChEBI:] xref: Patent:WO9106547 "Patent" is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38485 ! indolizines [Term] id: CHEBI:38512 name: dibenzoquinolizine synonym: "dibenzoquinolizines" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:38513 name: indolizine alkaloid fundamental parent synonym: "indolizine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38514 name: quinoline alkaloid fundamental parent synonym: "quinoline alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38515 name: isoquinoline alkaloid fundamental parent synonym: "isoquinoline alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38516 name: steroid alkaloid fundamental parent synonym: "steroid alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38517 name: benzophenanthridine alkaloid synonym: "benzophenanthridine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38518 ! benzophenanthridine [Term] id: CHEBI:38518 name: benzophenanthridine synonym: "benzophenanthridines" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:38520 name: azadirachtin I def: "An azadirachtin that has formula C32H42O12." [] synonym: "(2aR,3S,4S,4aR,5S,7aS,8S,10R,10aR,10bS)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4,10a-dimethyldecahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-8-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "azadirachtin I" EXACT [ChemIDplus:] synonym: "C32H42O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTVGLMFEPSBEIA-GSWRAVRCBW" RELATED InChIKey [ChEBI:] xref: Beilstein:9604745 "Beilstein Registry Number" xref: ChemIDplus:134788-16-2 "CAS Registry Number" is_a: CHEBI:38473 ! azadirachtin [Term] id: CHEBI:38521 name: pyrrolizine alkaloid synonym: "pyrrolizine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38522 ! pyrrolizines [Term] id: CHEBI:38522 name: pyrrolizines is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38523 name: benzazepine alkaloid synonym: "benzazepine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:35676 ! benzazepine [Term] id: CHEBI:38524 name: spermidine alkaloid synonym: "spermidine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid relationship: has_functional_parent CHEBI:16610 ! spermidine [Term] id: CHEBI:38525 name: terpene alkaloid fundamental parent synonym: "terpene alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38526 name: quinolizidine alkaloid fundamental parent synonym: "quinolizidine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38527 name: benzazepine alkaloid fundamental parent synonym: "benzazepine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38528 name: pyridine alkaloid fundamental parent synonym: "pyridine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38529 name: piperidine alkaloid fundamental parent synonym: "piperidine alkaloid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38530 name: quinazolines is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:38531 name: (E,E)-hydramethylnon alt_id: CHEBI:543152 def: "A hydramethylnon that has formula C25H24F6N4." [] synonym: "(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one (5,5-dimethyltetrahydro-2(1H)-pyrimidinylidene)hydrazone" RELATED [NIST Chemistry WebBook:] synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one [(2E)-3-[4-(trifluoromethyl)phenyl]-1-{(E)-2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene]hydrazone" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H24F6N4" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CNC(NC1)=NN=C(\\C=C\\c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+/f/h32-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQVNEKKDSLOHHK-BHBZZBSSDO" RELATED InChIKey [ChEBI:] xref: Beilstein:9095665 "Beilstein Registry Number" xref: NIST Chemistry WebBook:67485-29-4 "CAS Registry Number" is_a: CHEBI:2630 ! hydramethylnon [Term] id: CHEBI:38532 name: hydrazone def: "Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues)." [] synonym: "hydrazones" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazones" RELATED [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:38534 name: 1-(methylsulfanyl)acetaldoxime def: "An aldoxime that has formula C3H7NOS." [] synonym: "1-(Methylthio)acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "1-(Methylthio)acetaldoxime" RELATED [ChemIDplus:] synonym: "C3H7NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TYEVWCPZVQACAE-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Methomyl oxime" RELATED [ChemIDplus:] synonym: "Methyl N-hydroxyacetimidothioate" RELATED [ChemIDplus:] synonym: "methyl N-hydroxyethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl N-hydroxyethanimidothioate" RELATED [ChemIDplus:] synonym: "Methyl thioacetohydroxamate" RELATED [ChemIDplus:] xref: Beilstein:1901214 "Beilstein Registry Number" xref: ChemIDplus:13749-94-5 "CAS Registry Number" is_a: CHEBI:22307 ! aldoxime relationship: has_functional_parent CHEBI:51280 ! S-methyl thioacetate [Term] id: CHEBI:38535 name: acetaldehyde hydrazone def: "A hydrazone that has formula C2H6N2." [] synonym: "[H]C(C)=NN" RELATED SMILES [ChEBI:] synonym: "acetaldehyde hydrazone" EXACT [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "CH3-CH=N-NH2" RELATED [IUPAC:] synonym: "ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SFYLHIMXJQGKGZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:906726 "Beilstein Registry Number" is_a: CHEBI:38532 ! hydrazone relationship: has_functional_parent CHEBI:15343 ! acetaldehyde [Term] id: CHEBI:38536 name: acetaldehyde (E)-hydrazone def: "An acetaldehyde hydrazone that has formula C2H6N2." [] synonym: "(1E)-acetaldehyde hydrazone" RELATED [IUPAC:] synonym: "(1E)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C(C)=N/N" RELATED SMILES [ChEBI:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=SFYLHIMXJQGKGZ-DUXPYHPUBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2202979 "Beilstein Registry Number" is_a: CHEBI:38535 ! acetaldehyde hydrazone [Term] id: CHEBI:38537 name: metolcarb def: "A carbamate ester that has formula C9H11NO2." [] synonym: "3-methylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3-Tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3-Tolyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "C9H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "Dicresyl N-methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VOEYXMAFNDNNED-KZFATGLACZ" RELATED InChIKey [ChEBI:] synonym: "m-Cresyl ester of N-methylcarbamic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-Cresyl methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Cresyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Methylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Tolyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "Metacrate" RELATED [ChemIDplus:] synonym: "Methylcarbamic acid m-tolyl ester" RELATED [ChemIDplus:] xref: Beilstein:2045865 "Beilstein Registry Number" xref: ChemIDplus:1129-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1129-41-5 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:17231 ! m-cresol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38538 name: acetaldehyde (Z)-hydrazone def: "An acetaldehyde hydrazone that has formula C2H6N2." [] synonym: "(1Z)-acetaldehyde hydrazone" RELATED [IUPAC:] synonym: "(1Z)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C(C)=N\\N" RELATED SMILES [ChEBI:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=SFYLHIMXJQGKGZ-RQOWECAXBM" RELATED InChIKey [ChEBI:] xref: Beilstein:3080092 "Beilstein Registry Number" is_a: CHEBI:38535 ! acetaldehyde hydrazone [Term] id: CHEBI:38539 name: oxamyl def: "A carbamate ester that has formula C7H13N3O3S." [] synonym: "2-(Dimethylamino)-N-(((methylamino)carbonyl)oxy)-2-oxoethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "2-Dimethylamino-1-(methylthio)glyoxal O-methylcarbamoylmonoxime" RELATED [NIST Chemistry WebBook:] synonym: "C7H13N3O3S" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)ON=C(SC)C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "Dioxamyl" RELATED [ChemIDplus:] synonym: "InChI=1/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KZAUOCCYDRDERY-FZOZFQFYCV" RELATED InChIKey [ChEBI:] synonym: "methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N',N'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-oxamimidic acid" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-alpha-methylcarbamoyloxyimino-alpha-(methylthio)acetamide" RELATED [NIST Chemistry WebBook:] synonym: "S-Methyl 1-(dimethylcarbamoyl)-N-((methylcarbamoyl)oxy)thioformimidate" RELATED [ChemIDplus:] synonym: "S-Methyl N',N'-dimethyl-N-(methylcarbamoyloxy)-1-thio-oxamimidate" RELATED [ChemIDplus:] xref: Beilstein:2050910 "Beilstein Registry Number" xref: ChemIDplus:23135-22-0 "CAS Registry Number" xref: NIST Chemistry WebBook:23135-22-0 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38540 name: pentathiepane is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38782 ! pentathiepanes [Term] id: CHEBI:38541 name: 1,2,3,4,5-pentathiepane def: "A pentathiepane that has formula C2H4S5." [] synonym: "1,2,3,4,5-pentathiepane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CSSSSS1" RELATED SMILES [ChEBI:] synonym: "C2H4S5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H4S5/c1-2-4-6-7-5-3-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RBTUCNGNEMKWGJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:1633873 "Beilstein Registry Number" is_a: CHEBI:38540 ! pentathiepane [Term] id: CHEBI:38542 name: 2-(hydroxyimino)-N,N-dimethyl-2-(methylsulfanyl)acetamide def: "An aldoxime that has formula C5H10N2O2S." [] synonym: "2-(dimethylamino)-N-hydroxy-2-oxo-ethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "2-(Hydroxyimino)-N,N-dimethyl-2-(methylmercapto)acetamide" RELATED [ChemIDplus:] synonym: "C5H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "CSC(=NO)C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KIDWGGCIROEJJW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "methyl 2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxamyl oxime" RELATED [ChemIDplus:] synonym: "Oximino oxamyl" RELATED [ChemIDplus:] xref: Beilstein:1929813 "Beilstein Registry Number" xref: ChemIDplus:30558-43-1 "CAS Registry Number" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:385425 name: [N-(4-cyanophenyl)-N'-(diphenylmethyl)guanidine]acetic acid alt_id: CHEBI:42679 def: "A trisubstituted guanidine, which is known to act as a highly potent sweetening agent." [] synonym: "2-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid" RELATED [PDB:] synonym: "C23H20N4O2" RELATED FORMULA [ChEBI:] synonym: "CP-Dpm-GA" RELATED [ChemIDplus:] synonym: "InChI=1/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)/f/h26-28H/b25-23+" RELATED InChI [ChEBI:] synonym: "InChIKey=KGHMYJFHUHFOGL-LXPYZVCWDC" RELATED InChIKey [ChEBI:] synonym: "N-(4-Cyanophenyl)-N'-(diphenylmethyl)guanidineacetic acid" RELATED [ChemIDplus:] synonym: "N-(p-Cyanophenyl)-N'-(diphenylmethyl)-N''-(carboxymethyl)guanidine" RELATED [ChemIDplus:] synonym: "N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylene}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC-174" RELATED [ChemIDplus:] synonym: "OC(=O)C\\N=C(\\NC(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C#N" RELATED SMILES [ChEBI:] xref: ChemIDplus:138460-25-0 "CAS Registry Number" xref: CiteXplore:10993728 "PubMed citation" xref: CiteXplore:7893280 "PubMed citation" xref: PDB:1ETZ "PDB" xref: PDB:2CGR "PDB" is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:24436 ! guanidines relationship: has_role CHEBI:50505 ! sweetening agent relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:38543 name: 1,2,3,4,6-pentathiepane def: "A pentathiepane that has formula C2H4S5." [] synonym: "1,2,3,4,6-pentathiepane" EXACT [ChEBI:] synonym: "C1SCSSSS1" RELATED SMILES [ChEBI:] synonym: "C2H4S5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VUWWZQBBXCOVBJ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:38540 ! pentathiepane [Term] id: CHEBI:38544 name: dimethylcarbamic acid alt_id: CHEBI:395525 synonym: "C3H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "dimethylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWLVWMUCHSLGSU-JSWHHWTPCZ" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethylcarbamic acid" RELATED [ChEBI:] xref: Beilstein:1920740 "Beilstein Registry Number" xref: ChemIDplus:7260-94-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:38545 name: rosuvastatin alt_id: CHEBI:405480 alt_id: CHEBI:503464 alt_id: CHEBI:518845 synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPRHUIZQVSMCRT-XULVEWFODS" RELATED InChIKey [ChEBI:] xref: Beilstein:9670765 "Beilstein Registry Number" xref: ChemIDplus:287714-41-4 "CAS Registry Number" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:38363 ! hept-6-enoic acid relationship: has_role CHEBI:35664 ! hydroxymethylglutaryl-CoA reductase inhibitor [Term] id: CHEBI:38546 name: 2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol def: "A pyrimidone that has formula C8H13N3O." [] synonym: "2-(Dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N3O" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1nc(C)c(C)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUEHLDAHWSCFAG-XWKXFZRBCG" RELATED InChIKey [ChEBI:] xref: Beilstein:778702 "Beilstein Registry Number" xref: ChemIDplus:40778-16-3 "CAS Registry Number" is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:38547 name: 2-isopropoxyphenol def: "An aromatic ether that has formula C9H12O2." [] synonym: "2-(1-methylethoxy)phenol" RELATED [IUPAC:] synonym: "2-(propan-2-yloxy)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)Oc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNCUUYCDKVNVJH-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "o-Isopropoxyphenol" RELATED [ChemIDplus:] xref: Beilstein:1937063 "Beilstein Registry Number" xref: ChemIDplus:4812-20-8 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:38548 name: thiodicarb def: "An organic sulfide that has formula C10H18N4O4S3." [] synonym: "Bismethomyl thioether" RELATED [ChemIDplus:] synonym: "C10H18N4O4S3" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC" RELATED SMILES [ChEBI:] synonym: "dimethyl N,N'-[sulfanediylbis(carbamoyloxy)]diethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAKXBZPQTXCKRR-WYCIUFAECT" RELATED InChIKey [ChEBI:] synonym: "N,N'-(Thiobis((methylimino)carbonyloxy))bisethanimidothioic acid dimethyl ester" RELATED [ChemIDplus:] xref: Beilstein:2015026 "Beilstein Registry Number" xref: ChemIDplus:59669-26-0 "CAS Registry Number" is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:6835 ! methomyl relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33904 ! molluscicide relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38549 name: thiofanox def: "A carbamate ester that has formula C9H18N2O2S." [] synonym: "1-(2,2-Dimethyl-1-methylthiomethylpropylideneamino-oxy)-N-methylformamide" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-1-(methylthio)-2-butanone O-[(methylamino)carbonyl]oxime" RELATED [NIST Chemistry WebBook:] synonym: "3,3-Dimethyl-1-(methylthio)butanone-O-(N-methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-N-(methylcarbamoyloxy)-1-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N2O2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)ON=C(CSC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "Dacamox" RELATED [ChemIDplus:] synonym: "InChI=1/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZSVSABTBYGOQH-KZFATGLACI" RELATED InChIKey [ChEBI:] synonym: "Thiofanocarb" RELATED [ChemIDplus:] xref: Beilstein:2329756 "Beilstein Registry Number" xref: ChemIDplus:39196-18-4 "CAS Registry Number" xref: NIST Chemistry WebBook:39196-18-4 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38564 ! 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38550 name: cytochrome b1 is_a: CHEBI:38551 ! cytochrome b [Term] id: CHEBI:38551 name: cytochrome b synonym: "b-type cytochrome" RELATED [ChEBI:] synonym: "cytochrome b" EXACT [COMe:] xref: COMe:PRX000153 "COMe" is_a: CHEBI:4056 ! cytochrome [Term] id: CHEBI:38553 name: cytochrome b5 synonym: "cytochrome b5" EXACT [UniProt:] xref: COMe:PRX000121 "COMe" is_a: CHEBI:38551 ! cytochrome b [Term] id: CHEBI:38555 name: cytochrome b-561 synonym: "cytochrome b561" RELATED [ChEBI:] is_a: CHEBI:38551 ! cytochrome b [Term] id: CHEBI:38556 name: cytochrome f synonym: "cytochrome f" EXACT [COMe:] xref: COMe:PRX000248 "COMe" is_a: CHEBI:18070 ! cytochrome c [Term] id: CHEBI:38557 name: cytochrome c2 is_a: CHEBI:18070 ! cytochrome c [Term] id: CHEBI:38558 name: cytochrome c-552.5 is_a: CHEBI:18070 ! cytochrome c [Term] id: CHEBI:385581 name: 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide alt_id: CHEBI:43393 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:38559 name: cytochrome P450 synonym: "CYP" RELATED [ChEBI:] synonym: "cytochrome P-450" RELATED [UniProt:] synonym: "cytochrome P450" EXACT IUPAC_NAME [IUPAC:] synonym: "P450 protein" RELATED [COMe:] xref: COMe:PRX000645 "COMe" is_a: CHEBI:36074 ! heme-thiolate protein [Term] id: CHEBI:38560 name: simple protein synonym: "simple proteins" RELATED [ChEBI:] is_a: CHEBI:36080 ! protein [Term] id: CHEBI:38561 name: rel-(3R,5S)-fluvastatin synonym: "(3R,5S,6E)-rel-7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "Cranoc" RELATED [ChemIDplus:] synonym: "fluvastatin" RELATED [ChemIDplus:] synonym: "rel-(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9168031 "Beilstein Registry Number" xref: ChemIDplus:93957-54-1 "CAS Registry Number" is_a: CHEBI:38562 ! fluvastatin [Term] id: CHEBI:38562 name: fluvastatin def: "A dihydroxy monocarboxylic acid that has formula C24H26FNO4." [] synonym: "(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [ChEBI:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-ODOKVQCSDT" RELATED InChIKey [ChEBI:] xref: Beilstein:8652190 "Beilstein Registry Number" is_a: CHEBI:24828 ! indoles is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:5115 ! monofluorobenzene [Term] id: CHEBI:38563 name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one def: "A butanone that has formula C7H14OS." [] synonym: "3,3-dimethyl-1-(methylsulfanyl)butan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-1-methylmercapto-2-butanone" RELATED [ChEBI:] synonym: "3,3-Dimethyl-1-methylthio-2-butanone" RELATED [ChemIDplus:] synonym: "C7H14OS" RELATED FORMULA [ChemIDplus:] synonym: "CSCC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MHHUUPYWCAKNBW-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1747102 "Beilstein Registry Number" xref: ChemIDplus:39199-12-7 "CAS Registry Number" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:22951 ! butanone [Term] id: CHEBI:38564 name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime def: "A ketoxime that has formula C7H15NOS." [] synonym: "3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one oxime" RELATED [ChemIDplus:] synonym: "3,3-Dimethyl-1-methylthio-2-butanone oxime" RELATED [ChemIDplus:] synonym: "C7H15NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSCC(=NO)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WMNXDZQBHMQKLX-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:2039406 "Beilstein Registry Number" xref: ChemIDplus:39195-82-9 "CAS Registry Number" is_a: CHEBI:24983 ! ketoxime relationship: has_functional_parent CHEBI:38563 ! 3,3-dimethyl-1-(methylsulfanyl)butan-2-one [Term] id: CHEBI:38565 name: (3R,5S)-fluvastatin alt_id: CHEBI:240116 alt_id: CHEBI:406036 synonym: "(+)-(3R,5S)-fluvastatin" RELATED [ChEBI:] synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-JJYPFDQXDN" RELATED InChIKey [ChEBI:] xref: Beilstein:8169392 "Beilstein Registry Number" is_a: CHEBI:38561 ! rel-(3R,5S)-fluvastatin relationship: is_enantiomer_of CHEBI:5136 ! (3S,5R)-fluvastatin [Term] id: CHEBI:38566 name: rel-(3R,5R)-fluvastatin synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "rel-(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38562 ! fluvastatin [Term] id: CHEBI:38567 name: (3R,5R)-fluvastatin alt_id: CHEBI:386536 def: "A rel-(3R,5R)-fluvastatin that has formula C24H26FNO4." [] synonym: "(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m0/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-XEEOQDPMDG" RELATED InChIKey [ChEBI:] xref: Beilstein:9666309 "Beilstein Registry Number" is_a: CHEBI:38566 ! rel-(3R,5R)-fluvastatin relationship: is_enantiomer_of CHEBI:38568 ! (3S,5S)-fluvastatin [Term] id: CHEBI:38568 name: (3S,5S)-fluvastatin alt_id: CHEBI:388445 def: "A rel-(3R,5R)-fluvastatin that has formula C24H26FNO4." [] synonym: "(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-OKRLAQNLDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:9666310 "Beilstein Registry Number" is_a: CHEBI:38566 ! rel-(3R,5R)-fluvastatin relationship: is_enantiomer_of CHEBI:38567 ! (3R,5R)-fluvastatin [Term] id: CHEBI:38569 name: trimethacarb def: "A reaction product comprising from 3.5 to 5 parts by mass of 3,4,5-trimethylphenyl methylcarbamate [CHEBI:38894] to 1 part by mass of 2,3,5-trimethylphenyl methylcarbamate [CHEBI:38893]." [] synonym: "C11H15NO2" RELATED FORMULA [ChemIDplus:] synonym: "Landrin" RELATED [ChemIDplus:] xref: ChemIDplus:12407-86-2 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_part CHEBI:38893 ! 2,3,5-trimethylphenyl methylcarbamate relationship: has_part CHEBI:38894 ! 3,4,5-trimethylphenyl methylcarbamate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38570 name: 2,3,5-trimethylphenol def: "A phenol that has formula C9H12O." [] synonym: "1-Hydroxy-2,3,5-trimethylbenzene" RELATED [ChemIDplus:] synonym: "2,3,5-trimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(C)c(C)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGRAOKJKVGDSFR-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Isopseudocumenol" RELATED [ChemIDplus:] xref: Beilstein:2042210 "Beilstein Registry Number" xref: ChemIDplus:697-82-5 "CAS Registry Number" xref: NIST Chemistry WebBook:697-82-5 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:34039 ! 1,2,4-trimethylbenzene [Term] id: CHEBI:38571 name: XMC def: "A carbamate ester that has formula C10H13NO2." [] synonym: "3,5-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xmc" RELATED [ChemIDplus:] synonym: "3,5-Xylenol, methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xylenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xylyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "C10H13NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cc(C)cc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVQODEWAPZVVBU-WXRBYKJCCQ" RELATED InChIKey [ChEBI:] synonym: "Methylcarbamic acid 3,5-xylyl ester" RELATED [ChemIDplus:] synonym: "N-Methyl-3,5-xylyl carbamate" RELATED [ChemIDplus:] xref: ChemIDplus:2655-14-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2655-14-3 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38572 ! 3,5-xylenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38572 name: 3,5-xylenol alt_id: CHEBI:421775 def: "A phenol that has formula C8H10O." [] synonym: "1,3,5-Xylenol" RELATED [ChemIDplus:] synonym: "1,5-Dimethyl-3-hyperoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "3,5-dimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dmp" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TUAMRELNJMMDMT-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Sym-m-xylenol" RELATED [ChemIDplus:] xref: Beilstein:774117 "Beilstein Registry Number" xref: ChemIDplus:108-68-9 "CAS Registry Number" xref: NIST Chemistry WebBook:108-68-9 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:28488 ! m-xylene [Term] id: CHEBI:38573 name: ferroheme def: "Any iron(II)--porphyrin coordination complex." [] synonym: "ferrohaem" RELATED [ChEBI:] is_a: CHEBI:30413 ! heme [Term] id: CHEBI:38574 name: ferriheme def: "Any iron(III)--porphyrin coordination complex." [] synonym: "ferrihaem" RELATED [ChEBI:] is_a: CHEBI:30413 ! heme [Term] id: CHEBI:38576 name: triazamate def: "An aryl sulfide that has formula C13H22N4O3S." [] synonym: "C13H22N4O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "ethyl {[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NKNFWVNSBIXGLL-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Triazuron" RELATED [ChemIDplus:] xref: ChemIDplus:112143-82-5 "CAS Registry Number" is_a: CHEBI:35683 ! aryl sulfide is_a: CHEBI:47622 ! acetate ester relationship: has_parent_hydride CHEBI:35550 ! 1H-1,2,4-triazole relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor relationship: has_role CHEBI:38577 ! triazole insecticide [Term] id: CHEBI:38577 name: triazole insecticide is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:38578 name: azamethiphos def: "An organochlorine acaricide that has formula C9H10ClN2O5PS." [] synonym: "6-chloro-3-dimethoxyphosphinoylthiomethyl-1,3-oxazolo(4,5-b)pyridin-2(3H)-one" RELATED [ChemIDplus:] synonym: "C9H10ClN2O5PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VNKBTWQZTQIWDV-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "S-((6-chloro-2-oxooxazolo(4,5-b)pyridin-3(2H)-yl)methyl) O,O-dimethylphosphorothioate" RELATED [ChemIDplus:] synonym: "S-6-chloro-2,3-dihydro-2-oxo-1,3-oxazolo(4,5-b)pyridin-3-ylmethyl O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] xref: Beilstein:1086470 "Beilstein Registry Number" xref: ChemIDplus:35575-96-3 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_functional_parent CHEBI:38580 ! oxazolo[4,5-b]pyridin-2(3H)-one relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38579 name: peptide pheromone synonym: "peptide pheromones" RELATED [ChEBI:] is_a: CHEBI:16670 ! peptide relationship: has_role CHEBI:26013 ! pheromone [Term] id: CHEBI:38580 name: oxazolo[4,5-b]pyridin-2(3H)-one def: "A lactone that has formula C6H4N2O2." [] synonym: "[1,3]oxazolo[4,5-b]pyridin-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVLXOTUWFLHWQT-FZOZFQFYCO" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]c2ncccc2o1" RELATED SMILES [ChEBI:] synonym: "Oxazolo(4,5-b)pyridin-2(3H)-one" RELATED [ChemIDplus:] xref: Beilstein:125648 "Beilstein Registry Number" xref: ChemIDplus:60832-72-6 "CAS Registry Number" is_a: CHEBI:25000 ! lactone relationship: has_parent_hydride CHEBI:38581 ! oxazolo[4,5-b]pyridine [Term] id: CHEBI:38581 name: oxazolo[4,5-b]pyridine def: "An oxazolopyridine that has formula C6H4N2O." [] synonym: "[1,3]oxazolo[4,5-b]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cnc2ncoc2c1" RELATED SMILES [ChEBI:] synonym: "C6H4N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNNHQVPFZIFNFK-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:3537692 "Beilstein Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38765 ! oxazolopyridine [Term] id: CHEBI:38582 name: difluorobenzene synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Difluorbenzol" RELATED [ChEBI:] synonym: "difluorobenzene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35496 ! fluorobenzene [Term] id: CHEBI:38583 name: 1,2-difluorobenzene def: "A difluorobenzene that has formula C6H4F2." [] synonym: "1,2-Difluorbenzol" RELATED [ChEBI:] synonym: "1,2-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOYDNIKZWGIXJT-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "o-difluorobenzene" RELATED [ChemIDplus:] synonym: "ortho-difluorobenzene" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1905113 "Beilstein Registry Number" xref: ChemIDplus:367-11-3 "CAS Registry Number" xref: Gmelin:260714 "Gmelin Registry Number" xref: NIST Chemistry WebBook:367-11-3 "CAS Registry Number" is_a: CHEBI:38582 ! difluorobenzene [Term] id: CHEBI:38584 name: 1,3-difluorobenzene def: "A difluorobenzene that has formula C6H4F2." [] synonym: "1,3-Difluorbenzol" RELATED [ChEBI:] synonym: "1,3-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=UEMGWPRHOOEKTA-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "m-difluorobenzene" RELATED [ChemIDplus:] synonym: "meta-difluorobenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1904537 "Beilstein Registry Number" xref: ChemIDplus:372-18-9 "CAS Registry Number" xref: Gmelin:200891 "Gmelin Registry Number" xref: NIST Chemistry WebBook:372-18-9 "CAS Registry Number" is_a: CHEBI:38582 ! difluorobenzene [Term] id: CHEBI:385843 name: (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one alt_id: CHEBI:40612 is_a: CHEBI:46948 ! diazepanone is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:38585 name: 1,4-difluorobenzene alt_id: CHEBI:598447 def: "A difluorobenzene that has formula C6H4F2." [] synonym: "1,4-Difluorbenzol" RELATED [ChEBI:] synonym: "1,4-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUGUFLJIAFISSW-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "p-difluorobenzene" RELATED [ChemIDplus:] synonym: "para-difluorobenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1904541 "Beilstein Registry Number" xref: ChemIDplus:540-36-3 "CAS Registry Number" xref: Gmelin:142070 "Gmelin Registry Number" xref: NIST Chemistry WebBook:540-36-3 "CAS Registry Number" is_a: CHEBI:38582 ! difluorobenzene [Term] id: CHEBI:38586 name: 1,2,3-benzotriazine def: "A benzotriazine that has formula C7H5N3." [] synonym: "1,2,3-benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc2nnncc2c1" RELATED SMILES [ChEBI:] synonym: "C7H5N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=OWQPOVKKUWUEKE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:606374 "Beilstein Registry Number" is_a: CHEBI:39097 ! benzotriazine [Term] id: CHEBI:38587 name: azinphos-ethyl def: "An organothiophosphate insecticide that has formula C12H16N3O3PS2." [] synonym: "3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "Azinphos ethyl" RELATED [ChemIDplus:] synonym: "C12H16N3O3PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "Ethyl azinphos" RELATED [ChemIDplus:] synonym: "Gusathion" RELATED [ChemIDplus:] synonym: "InChI=1/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQVGAIADHNPSME-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorodithioic acid, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus:] xref: Beilstein:297468 "Beilstein Registry Number" xref: ChemIDplus:2642-71-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2642-71-9 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_parent_hydride CHEBI:38586 ! 1,2,3-benzotriazine relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38588 name: cadusafos def: "An organothiophosphate insecticide that has formula C10H23O2PS2." [] synonym: "C10H23O2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(SC(C)CC)SC(C)CC" RELATED SMILES [ChEBI:] synonym: "Ebufos" RELATED [ChemIDplus:] synonym: "InChI=1/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXRPCFINVWWFHQ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O-ethyl S,S-bis(1-methylpropyl) dithiophosphate" RELATED [IUPAC:] synonym: "O-ethyl S,S-bis(butan-2-yl) phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Ethyl-S,S-di-sec-butylphosphorodithioate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O-ethyl-, S,S-bis(1-methylpropyl)ester" RELATED [ChemIDplus:] synonym: "S,S-Di-sec-butyl O-ethyl phosphorodithioate" RELATED [ChemIDplus:] xref: ChemIDplus:95465-99-9 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38589 name: hexafluorobenzene def: "A fluorobenzene that has formula C6F6." [] synonym: "1,2,3,4,5,6-hexafluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6F6" RELATED FORMULA [ChEBI:] synonym: "Fc1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "Hexafluorbenzol" RELATED [ChEBI:] synonym: "hexafluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQBFAOFFOQMSGJ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "perfluorobenzene" RELATED [ChemIDplus:] xref: Beilstein:1683438 "Beilstein Registry Number" xref: ChemIDplus:392-56-3 "CAS Registry Number" xref: Gmelin:101976 "Gmelin Registry Number" xref: NIST Chemistry WebBook:392-56-3 "CAS Registry Number" is_a: CHEBI:35496 ! fluorobenzene is_a: CHEBI:38824 ! fluorocarbon [Term] id: CHEBI:38590 name: chlorethoxyfos def: "An organochlorine insecticide that has formula C6H11Cl4O3PS." [] synonym: "C6H11Cl4O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "Chlorethoxyphos" RELATED [ChemIDplus:] synonym: "Chloroethoxyfos" RELATED [ChemIDplus:] synonym: "InChI=1/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDJMIHUAHSGKG-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate" RELATED [IUPAC:] xref: Beilstein:2505303 "Beilstein Registry Number" xref: ChemIDplus:54593-83-8 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38591 name: fluacrypyrim def: "An organofluorine acaricide that has formula C20H21F3N2O5." [] synonym: "C20H21F3N2O5" RELATED FORMULA [ChEBI:] synonym: "CO\\C=C(\\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "fluacrypyrim" EXACT [ChemIDplus:] synonym: "InChI=1/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=MXWAGQASUDSFBG-RVDMUPIBBX" RELATED InChIKey [ChEBI:] synonym: "methyl (2E)-2-[2-({[2-(propan-2-yl)oxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (2E)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate" RELATED [IUPAC:] xref: ChemIDplus:229977-93-9 "CAS Registry Number" is_a: CHEBI:38806 ! organofluorine acaricide is_a: CHEBI:39447 ! pyrimidines relationship: has_role CHEBI:38499 ! mitochondrial cytochrome-bc1 complex inhibitor [Term] id: CHEBI:38592 name: acequinocyl synonym: "2-(acetyloxy)-3-dodecyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dodecyl-2-hydroxy-1,4-naphthoquinone acetate" RELATED [ChemIDplus:] synonym: "acequinocyl" EXACT [ChemIDplus:] synonym: "C24H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRXWCAVUNHOGA-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:2016033 "Beilstein Registry Number" xref: ChemIDplus:57960-19-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:27418 ! 1,4-naphthoquinone relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:38499 ! mitochondrial cytochrome-bc1 complex inhibitor [Term] id: CHEBI:38593 name: fenazaquin alt_id: CHEBI:487915 def: "A quinazoline that has formula C20H22N2O." [] synonym: "4-[2-(4-tert-butylphenyl)ethoxy]quinazoline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-tert-butylphenethylquinazolin-4-yl ether" RELATED [ChemIDplus:] synonym: "C20H22N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1" RELATED SMILES [ChEBI:] synonym: "fenazaquin" EXACT [ChemIDplus:] synonym: "InChI=1/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DMYHGDXADUDKCQ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:8331263 "Beilstein Registry Number" xref: ChemIDplus:120928-09-8 "CAS Registry Number" is_a: CHEBI:38530 ! quinazolines relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:38498 ! mitochondrial NADH:ubiquinone reductase inhibitor [Term] id: CHEBI:38595 name: 3H-pyrazole def: "A pyrazole that has formula C3H4N2." [] synonym: "3H-Pyrazol" RELATED [ChEBI:] synonym: "3H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CN=N1" RELATED SMILES [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DEEPVUMBLJVOEL-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:506329 "Beilstein Registry Number" is_a: CHEBI:14973 ! pyrazole relationship: is_tautomer_of CHEBI:17241 ! 1H-pyrazole relationship: is_tautomer_of CHEBI:38599 ! 4H-pyrazole [Term] id: CHEBI:38596 name: pyrazolide synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "pyrazolide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26410 ! pyrazoles [Term] id: CHEBI:38597 name: triazole synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "triazole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:35727 ! triazoles is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:38598 name: chlorfenvinfos def: "An organophosphate insecticide that has formula C12H14Cl3O4P." [] synonym: "2,4-dichloro-alpha-(chloromethylene)benzyl diethyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-1-(2,4-dichlorophenyl)vinyl diethyl phosphate" RELATED [ChemIDplus:] synonym: "beta-2-chloro-1-(2',4'-dichlorophenyl) vinyl diethylphosphate" RELATED [NIST Chemistry WebBook:] synonym: "C12H14Cl3O4P" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "chlorfenvinphos" RELATED [ChemIDplus:] synonym: "diethyl 1-(2,4-dichlorophenyl)-2-chlorovinyl phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FSAVDKDHPDSCTO-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl ester" RELATED [ChemIDplus:] xref: Beilstein:2338385 "Beilstein Registry Number" xref: ChemIDplus:470-90-6 "CAS Registry Number" xref: NIST Chemistry WebBook:470-90-6 "CAS Registry Number" is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38599 name: 4H-pyrazole def: "A pyrazole that has formula C3H4N2." [] synonym: "4H-Pyrazol" RELATED [ChEBI:] synonym: "4H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=NN=C1" RELATED SMILES [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NILYRCYRBPDITI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:5860011 "Beilstein Registry Number" xref: Gmelin:2355958 "Gmelin Registry Number" is_a: CHEBI:14973 ! pyrazole relationship: is_conjugate_acid_of CHEBI:38600 ! 4H-pyrazol-4-ide relationship: is_tautomer_of CHEBI:17241 ! 1H-pyrazole relationship: is_tautomer_of CHEBI:38595 ! 3H-pyrazole [Term] id: CHEBI:38600 name: 4H-pyrazol-4-ide def: "A pyrazolide that has formula C3H4N2." [] synonym: "4H-pyrazol-4-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "c1[cH-]cnn1" RELATED SMILES [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBLQPCAYBXWESC-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:5493743 "Beilstein Registry Number" is_a: CHEBI:38596 ! pyrazolide relationship: is_conjugate_base_of CHEBI:38599 ! 4H-pyrazole [Term] id: CHEBI:38601 name: pyrazole pesticide is_a: CHEBI:26410 ! pyrazoles [Term] id: CHEBI:38602 name: pyrazole acaricide is_a: CHEBI:38601 ! pyrazole pesticide [Term] id: CHEBI:38603 name: chlormephos def: "An organochlorine insecticide that has formula C5H12ClO2PS2." [] synonym: "C5H12ClO2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCCl" RELATED SMILES [ChEBI:] synonym: "Chlormephos" EXACT [ChemIDplus:] synonym: "Chlormethylfos" RELATED [ChemIDplus:] synonym: "InChI=1/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGTYWWGEWOBMAK-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Phosphorodithioic acid, S-(chloromethyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "S-(chloromethyl) O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-(chloromethyl) O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1680996 "Beilstein Registry Number" xref: ChemIDplus:24934-91-6 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38604 name: pyrimidifen def: "A pyrimidinamine acaricide that has formula C20H28ClN3O2." [] synonym: "5-chloro-N-(2-(4-(2-ethoxyethyl)-2,3-dimethylphenoxy)ethyl)-6-ethyl-4-pyrimidinamine" RELATED [ChemIDplus:] synonym: "5-chloro-N-{2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl}-6-ethylpyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITKAIUGKVKDENI-QWOVJGMICJ" RELATED InChIKey [ChEBI:] synonym: "pyrimidifen" EXACT [ChemIDplus:] xref: ChemIDplus:105779-78-0 "CAS Registry Number" is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38611 ! pyrimidinamine insecticide is_a: CHEBI:38612 ! pyrimidinamine acaricide relationship: has_role CHEBI:38498 ! mitochondrial NADH:ubiquinone reductase inhibitor [Term] id: CHEBI:38605 name: phenethylamine alkaloid synonym: "phenethylamine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:38606 name: cyclopentapyran synonym: "cyclopentapyrans" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38607 name: dibenzazecine synonym: "dibenzazecines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38608 name: dibenzazecine alkaloid synonym: "dibenzazecine alkaloids" RELATED [ChEBI:] is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:38607 ! dibenzazecine [Term] id: CHEBI:38609 name: indolecarboxylate synonym: "indolecarboxylates" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:38610 name: indolecarboxylic acid synonym: "indolecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:38611 name: pyrimidinamine insecticide is_a: CHEBI:38613 ! pyrimidinamine pesticide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:38612 name: pyrimidinamine acaricide is_a: CHEBI:38613 ! pyrimidinamine pesticide is_a: CHEBI:39366 ! organonitrogen acaricide [Term] id: CHEBI:38613 name: pyrimidinamine pesticide is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:39365 ! organonitrogen pesticide [Term] id: CHEBI:38614 name: flufenerim def: "A pyrimidinamine insecticide that has formula C15H14ClF4N3O." [] synonym: "5-chloro-6-(1-fluoroethyl)-N-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14ClF4N3O" RELATED FORMULA [ChEBI:] synonym: "CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "flufenerim" EXACT [ChemIDplus:] synonym: "InChI=1/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJEREQYJIQASAW-PKSOQXRJCC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:170015-32-4 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38611 ! pyrimidinamine insecticide is_a: CHEBI:38804 ! organofluorine insecticide [Term] id: CHEBI:38615 name: cyclopiazonic acid alt_id: CHEBI:23498 alt_id: CHEBI:23499 synonym: "cyclopiazonic acids" RELATED [ChEBI:] synonym: "Cyclopiazonsaeuren" RELATED [ChEBI:] synonym: "Zyklopiazonsaeuren" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:38275 ! pyrrolidinone relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:38616 name: pyrimidin-4-amine alt_id: CHEBI:201083 def: "An aminopyrimidine that has formula C4H5N3." [] synonym: "4-aminopyrimidine" RELATED [ChemIDplus:] synonym: "4-pyrimidinamine" RELATED [ChemIDplus:] synonym: "4-pyrimidineamine" RELATED [NIST Chemistry WebBook:] synonym: "6-aminopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OYRRZWATULMEPF-GLFQYTTQCQ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccncn1" RELATED SMILES [ChEBI:] synonym: "pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrimidin-4-ylamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:107026 "Beilstein Registry Number" xref: ChemIDplus:591-54-8 "CAS Registry Number" xref: Gmelin:971812 "Gmelin Registry Number" xref: NIST Chemistry WebBook:591-54-8 "CAS Registry Number" is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:38618 name: pyrimidin-2-amine alt_id: CHEBI:244916 def: "An aminopyrimidine that has formula C4H5N3." [] synonym: "2-aminopyrimidine" RELATED [ChemIDplus:] synonym: "2-pyrimidinamine" RELATED [ChemIDplus:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LJXQPZWIHJMPQQ-GLFQYTTQCT" RELATED InChIKey [ChEBI:] synonym: "Nc1ncccn1" RELATED SMILES [ChEBI:] synonym: "pyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrimidin-2-ylamine" RELATED [ChemIDplus:] xref: Beilstein:107014 "Beilstein Registry Number" xref: ChemIDplus:109-12-6 "CAS Registry Number" xref: Gmelin:101285 "Gmelin Registry Number" is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:38619 name: pyrimidin-5-amine def: "An aminopyrimidine that has formula C4H5N3." [] synonym: "5-pyrimidinamine" RELATED [ChEBI:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FVLAYJRLBLHIPV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Nc1cncnc1" RELATED SMILES [ChEBI:] synonym: "pyrimidin-5-amine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:107061 "Beilstein Registry Number" is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:38620 name: chlorferron def: "An organochlorine compound that has formula C10H7ClO3." [] synonym: "3-Chloro-4-methyl-7-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-Chloro-7-hydroxy-4-methyl-2-benzopyrone" RELATED [ChemIDplus:] synonym: "3-chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxy-4-methyl-3-chlorocoumarin" RELATED [ChemIDplus:] synonym: "C10H7ClO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1c(Cl)c(=O)oc2cc(O)ccc12" RELATED SMILES [ChEBI:] synonym: "Chlorferone" RELATED [ChemIDplus:] synonym: "InChI=1/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODZHLDRQCZXQFQ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:156298 "Beilstein Registry Number" xref: ChemIDplus:6174-86-3 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:17224 ! 4-methylumbelliferone [Term] id: CHEBI:38621 name: cyanophos def: "An organothiophosphate insecticide that has formula C9H10NO3PS." [] synonym: "4-(Dimethoxyphosphinothioyloxy)benzonitrile" RELATED [ChemIDplus:] synonym: "C9H10NO3PS" RELATED FORMULA [ChemIDplus:] synonym: "Ciafos" RELATED [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(cc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCKHCCSZFPSHGR-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "O,O-Dimethyl O-(4-cyanophenyl) thionophosphate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl-O-p-cyanophenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O-(4-cyanophenyl) O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(4-cyanophenyl) O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "O-p-Cyanophenyl O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester" RELATED [ChemIDplus:] xref: Beilstein:2695901 "Beilstein Registry Number" xref: ChemIDplus:2636-26-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2636-26-2 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38622 ! 4-cyanophenol relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38622 name: 4-cyanophenol alt_id: CHEBI:205662 def: "A phenol that has formula C7H5NO." [] synonym: "4-Hydroxybenzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVNOWLNNPYYEOH-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C#N" RELATED SMILES [ChEBI:] synonym: "p-Cyanophenol" RELATED [ChemIDplus:] synonym: "p-Hydroxybenzonitrile" RELATED [ChemIDplus:] xref: Beilstein:386130 "Beilstein Registry Number" xref: ChemIDplus:767-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:767-00-0 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:27991 ! benzonitrile relationship: has_role CHEBI:38623 ! monoamine oxidase inhibitor [Term] id: CHEBI:38623 name: monoamine oxidase inhibitor def: "One of a chemically heterogeneous group of drugs that have in common the ability to block oxidative deamination of naturally occurring monoamines." [] synonym: "monoamine oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:38624 name: demeton-S-methyl def: "An organothiophosphate insecticide that has formula C6H15O3PS2." [] synonym: "C6H15O3PS2" RELATED FORMULA [ChEBI:] synonym: "CCSCCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "DSM" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEBQKRLKWNIYKK-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "O,O-dimethyl S-(2-(ethylthio)ethyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-ethylmercaptoethyl thiophosphate" RELATED [ChemIDplus:] synonym: "phosphorothioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] xref: Beilstein:1707311 "Beilstein Registry Number" xref: ChemIDplus:919-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:919-86-8 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38625 ! 2-(ethylsulfanyl)ethanethiol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38625 name: 2-(ethylsulfanyl)ethanethiol def: "An alkanethiol that has formula C4H10S2." [] synonym: "2-(ethylsulfanyl)ethanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(ethylthio)ethanethiol" RELATED [ChemIDplus:] synonym: "2-ethylthioethanethiol" RELATED [ChemIDplus:] synonym: "C4H10S2" RELATED FORMULA [ChEBI:] synonym: "CCSCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYQVQZXLTJHEKZ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:1731374 "Beilstein Registry Number" xref: ChemIDplus:26750-44-7 "CAS Registry Number" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:47908 ! alkanethiol [Term] id: CHEBI:38626 name: pyridaben alt_id: CHEBI:479514 def: "A pyridazinone that has formula C19H25ClN2OS." [] synonym: "2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone" RELATED [ChemIDplus:] synonym: "C19H25ClN2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DWFZBUWUXWZWKD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "pyridaben" EXACT [ChemIDplus:] synonym: "Sanmite" RELATED [ChemIDplus:] xref: Beilstein:7933972 "Beilstein Registry Number" xref: ChemIDplus:96489-71-3 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_role CHEBI:38498 ! mitochondrial NADH:ubiquinone reductase inhibitor [Term] id: CHEBI:38627 name: diazine synonym: "C4H4N2" RELATED FORMULA [ChEBI:] synonym: "Diazin" RELATED [ChEBI:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:38313 ! diazines is_a: CHEBI:50893 ! azaarene [Term] id: CHEBI:38628 name: tolfenpyrad def: "A pyrazole insecticide that has formula C21H22ClN3O2." [] synonym: "4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "4-chloro-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPALTCMYPARVNV-MPIMZMORCK" RELATED InChIKey [ChEBI:] synonym: "tolfenpyrad" EXACT [ChemIDplus:] xref: ChemIDplus:129558-76-5 "CAS Registry Number" is_a: CHEBI:26409 ! pyrazole insecticide relationship: has_role CHEBI:38498 ! mitochondrial NADH:ubiquinone reductase inhibitor [Term] id: CHEBI:38629 name: 2-isopropyl-6-methylpyrimidin-4-ol def: "A hydroxypyrimidine that has formula C8H12N2O." [] synonym: "6-methyl-2-(1-methylethyl)pyrimidin-4-ol" RELATED [IUPAC:] synonym: "6-methyl-2-(propan-2-yl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1nc(C)cc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJPIUNPJBFBUKK-WXRBYKJCCB" RELATED InChIKey [ChEBI:] xref: Beilstein:742884 "Beilstein Registry Number" is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:38630 name: indoxacarb alt_id: CHEBI:430546 def: "An organochlorine insecticide that has formula C22H17ClF3N3O7." [] synonym: "C22H17ClF3N3O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBCVPMMZEGZULK-NRFANRHFBE" RELATED InChIKey [ChEBI:] synonym: "indoxacarb" EXACT [ChemIDplus:] synonym: "methyl (4aS)-7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Steward" RELATED [ChemIDplus:] xref: Beilstein:8366683 "Beilstein Registry Number" xref: ChemIDplus:173584-44-6 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide relationship: has_role CHEBI:38634 ! voltage-gated sodium channel blocker [Term] id: CHEBI:38631 name: aminoalkylindole alt_id: CHEBI:22503 alt_id: CHEBI:24792 synonym: "aminoalkylindoles" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:38632 name: membrane transport modulator is_a: CHEBI:52208 ! biophysical role [Term] id: CHEBI:38633 name: sodium channel blocker is_a: CHEBI:39000 ! sodium channel modulator [Term] id: CHEBI:38634 name: voltage-gated sodium channel blocker is_a: CHEBI:38633 ! sodium channel blocker [Term] id: CHEBI:38635 name: 3-methyladenine alt_id: CHEBI:1590 alt_id: CHEBI:201333 alt_id: CHEBI:21828 alt_id: CHEBI:40596 def: "A methyladenine that has formula C6H7N5." [] synonym: "3-methyl-3H-adenine" RELATED [ChemIDplus:] synonym: "3-methyl-3H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-METHYL-3H-PURIN-6-YLAMINE" RELATED [PDBeChem:] synonym: "3-Methyladenine" EXACT [KEGG COMPOUND:] synonym: "3-methyladenine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-amino-3-methylpurine" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc(N)c2ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FSASIHFSFGAIJM-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:146087 "Beilstein Registry Number" xref: ChemIDplus:5142-23-4 "CAS Registry Number" xref: Gmelin:279109 "Gmelin Registry Number" xref: KEGG COMPOUND:5142-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00913 "KEGG COMPOUND" xref: NIST Chemistry WebBook:5142-23-4 "CAS Registry Number" xref: PDBeChem:ADK "PDBeChem" is_a: CHEBI:25272 ! methyladenine [Term] id: CHEBI:38637 name: tyrosine kinase inhibitor synonym: "protein tyrosine kinase inhibitor" RELATED [ChEBI:] synonym: "tyrosine kinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:38638 name: N-glycosyldihydrozeatin synonym: "N-glycosyldihydrozeatins" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound relationship: has_functional_parent CHEBI:17874 ! dihydrozeatin [Term] id: CHEBI:38639 name: spirodiclofen def: "An organochlorine acaricide that has formula C21H24Cl2O4." [] synonym: "3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24Cl2O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTDSAWVUFPGDMX-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "spirodiclofen" EXACT [ChemIDplus:] xref: Beilstein:9660994 "Beilstein Registry Number" xref: ChemIDplus:148477-71-8 "CAS Registry Number" is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_functional_parent CHEBI:36693 ! 1,3-dichlorobenzene [Term] id: CHEBI:38640 name: spiromesifen synonym: "2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" RELATED [IUPAC:] synonym: "C23H30O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)C1=C(OC(=O)CC(C)(C)C)C2(CCCC2)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GOLXNESZZPUPJE-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "spiromesifen" EXACT [ChemIDplus:] xref: Beilstein:9659908 "Beilstein Registry Number" xref: ChemIDplus:283594-90-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:34833 ! 1,3,5-trimethylbenzene relationship: has_functional_parent CHEBI:38647 ! 3,3-dimethylbutyric acid relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:38641 name: trimethylbenzene synonym: "C9H12" RELATED FORMULA [ChEBI:] synonym: "methylxylene" RELATED [ChemIDplus:] synonym: "trimethyl benzene" RELATED [ChemIDplus:] synonym: "trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylbenzenes" RELATED [ChemIDplus:] xref: ChemIDplus:25551-13-7 "CAS Registry Number" is_a: CHEBI:38975 ! methylbenzene [Term] id: CHEBI:38643 name: 6-isopentenylaminopurine alt_id: CHEBI:24908 alt_id: CHEBI:38642 synonym: "6-isopentenylaminopurines" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:38644 name: O-beta-D-glucosylzeatins is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:15333 ! zeatin [Term] id: CHEBI:38645 name: N-glycosylzeatin synonym: "N-glycosylzeatins" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound relationship: has_functional_parent CHEBI:15333 ! zeatin [Term] id: CHEBI:38646 name: O-beta-D-glucosylzeatin is_a: CHEBI:24289 ! glucosyl-N(6)-isopentenyladenine is_a: CHEBI:38644 ! O-beta-D-glucosylzeatins [Term] id: CHEBI:38647 name: 3,3-dimethylbutyric acid def: "A dimethylbutyric acid that has formula C6H12O2." [] synonym: "3,3-dimethyl-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethylbutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "DES-AMINO T-BUTYL GLYCINE" RELATED [PDBeChem:] synonym: "InChI=1/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLMQPDHYNJCQAO-QDQILVOLCJ" RELATED InChIKey [ChEBI:] synonym: "t-butylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "tert-butylacetic acid" RELATED [ChemIDplus:] xref: Beilstein:1740427 "Beilstein Registry Number" xref: ChemIDplus:1070-83-3 "CAS Registry Number" xref: Gmelin:662934 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01020079 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1070-83-3 "CAS Registry Number" xref: PDBeChem:DTG "PDBeChem" is_a: CHEBI:38648 ! dimethylbutyric acids [Term] id: CHEBI:38648 name: dimethylbutyric acids synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:38649 name: 2,2-dimethylbutyric acid alt_id: CHEBI:142757 def: "A dimethylbutyric acid that has formula C6H12O2." [] synonym: "2,2-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylbutyric acid" EXACT [ChemIDplus:] synonym: "alpha,alpha-dimethylbutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha-dimethylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VUAXHMVRKOTJKP-QDQILVOLCN" RELATED InChIKey [ChEBI:] xref: Beilstein:1720666 "Beilstein Registry Number" xref: ChemIDplus:595-37-9 "CAS Registry Number" xref: Gmelin:1216794 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01020078 "LIPID MAPS instance" xref: NIST Chemistry WebBook:595-37-9 "CAS Registry Number" is_a: CHEBI:38648 ! dimethylbutyric acids [Term] id: CHEBI:38650 name: 2,3-dimethylbutyric acid def: "A dimethylbutyric acid that has formula C6H12O2." [] synonym: "2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dimethylbutyric acid" EXACT [ChemIDplus:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFOASZQZPWEJAA-QDQILVOLCT" RELATED InChIKey [ChEBI:] xref: Beilstein:1098615 "Beilstein Registry Number" xref: ChemIDplus:14287-61-7 "CAS Registry Number" xref: NIST Chemistry WebBook:14287-61-7 "CAS Registry Number" is_a: CHEBI:38648 ! dimethylbutyric acids [Term] id: CHEBI:38651 name: (R)-2,3-dimethylbutyric acid def: "A 2,3-dimethylbutyric acid that has formula C6H12O2." [] synonym: "(2R)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFOASZQZPWEJAA-CMTRKUPJDC" RELATED InChIKey [ChEBI:] xref: Beilstein:1720651 "Beilstein Registry Number" is_a: CHEBI:38650 ! 2,3-dimethylbutyric acid relationship: is_enantiomer_of CHEBI:38652 ! (S)-2,3-dimethylbutyric acid [Term] id: CHEBI:38652 name: (S)-2,3-dimethylbutyric acid def: "A 2,3-dimethylbutyric acid that has formula C6H12O2." [] synonym: "(2S)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFOASZQZPWEJAA-PPVLDBQADO" RELATED InChIKey [ChEBI:] xref: Beilstein:2037639 "Beilstein Registry Number" is_a: CHEBI:38650 ! 2,3-dimethylbutyric acid relationship: is_enantiomer_of CHEBI:38651 ! (R)-2,3-dimethylbutyric acid [Term] id: CHEBI:38653 name: methylbutyric acid synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:38655 name: (S)-2-methylbutyric acid def: "A 2-methylbutyric acid that has formula C5H10O2." [] synonym: "(2S)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-methylbutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-DQJLXCGKDX" RELATED InChIKey [ChEBI:] xref: Beilstein:1720485 "Beilstein Registry Number" xref: Beilstein:3648078 "Beilstein Registry Number" xref: ChemIDplus:1730-91-2 "CAS Registry Number" xref: Gmelin:532948 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1730-91-2 "CAS Registry Number" is_a: CHEBI:37070 ! 2-methylbutyric acid relationship: is_enantiomer_of CHEBI:45525 ! (R)-2-methylbutyric acid [Term] id: CHEBI:38656 name: organochlorine pesticide synonym: "chlororganische Pestizide" RELATED [ChEBI:] synonym: "organochlorine pesticides" RELATED [ChEBI:] synonym: "Organochlorpestizid" RELATED [ChEBI:] is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:38657 name: organochlorine acaricide synonym: "chlororganische Akarizide" RELATED [ChEBI:] synonym: "organochlorine acaricides" RELATED [ChEBI:] is_a: CHEBI:38656 ! organochlorine pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:38658 name: dicrotophos def: "A dialkyl phosphate that has formula C8H16NO5P." [] synonym: "(1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-Dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "(E)-Phosphoric acid, 3-(dimethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "3-(Dimethoxyphosphinyloxy)-N,N-dimethyl-cis-crotonamide" RELATED [ChemIDplus:] synonym: "3-Dimethoxyphosphinoyloxy-N,N-dimethylisocrotonamide" RELATED [ChemIDplus:] synonym: "Bidrin" RELATED [ChemIDplus:] synonym: "C8H16NO5P" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)O\\C(C)=C\\C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "Dimethyl (E)-2-dimethyl-carbamoyl-1-methylvinyl phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=VEENJGZXVHKXNB-VOTSOKGWBK" RELATED InChIKey [ChEBI:] xref: Beilstein:1880084 "Beilstein Registry Number" xref: ChemIDplus:141-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:141-66-2 "CAS Registry Number" is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38659 name: dimethylvinphos def: "A dialkyl phosphate that has formula C10H10Cl3O4P." [] synonym: "2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Cl3O4P" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSGNQELHULIMSJ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)vinyl dimethyl ester" RELATED [ChemIDplus:] xref: Beilstein:1998645 "Beilstein Registry Number" xref: ChemIDplus:2274-67-1 "CAS Registry Number" xref: NIST Chemistry WebBook:2274-67-1 "CAS Registry Number" is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38660 name: bifenazate synonym: "2-(4-methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "C17H20N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHLKTXFWDRXILV-LILDFLRNCL" RELATED InChIKey [ChEBI:] synonym: "isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate" RELATED [IUPAC:] synonym: "propan-2-yl 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9632665 "Beilstein Registry Number" xref: ChemIDplus:149877-41-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:38662 ! carbazic acid relationship: has_parent_hydride CHEBI:17097 ! biphenyl relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:38661 name: disulfoton def: "An organothiophosphate insecticide that has formula C8H19O2PS3." [] synonym: "C8H19O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCCSCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DOFZAZXDOSGAJZ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester" RELATED [ChemIDplus:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] xref: Beilstein:1709167 "Beilstein Registry Number" xref: ChemIDplus:298-04-4 "CAS Registry Number" xref: NIST Chemistry WebBook:298-04-4 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38662 name: carbazic acid def: "A monocarboxylic acid that has formula CH4N2O2." [] synonym: "alpha-azaglycine" RELATED [ChemIDplus:] synonym: "carbazic acid" EXACT [ChemIDplus:] synonym: "CH4N2O2" RELATED FORMULA [ChEBI:] synonym: "hydrazinecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OWIUPIRUAQMTTK-JLSKMEETCK" RELATED InChIKey [ChEBI:] synonym: "NNC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1699883 "Beilstein Registry Number" xref: ChemIDplus:471-31-8 "CAS Registry Number" xref: Gmelin:130427 "Gmelin Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_parent_hydride CHEBI:15571 ! hydrazine [Term] id: CHEBI:38663 name: ethion def: "An organothiophosphate insecticide that has formula C9H22O4P2S4." [] synonym: "Bis(S-(diethoxyphosphinothioyl)mercapto)methane" RELATED [ChemIDplus:] synonym: "C9H22O4P2S4" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RIZMRRKBZQXFOY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate)" RELATED [IUPAC:] synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(phosphorodithioate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O,O',O'-Tetraethyl S,S'-methylenebis(phosphorodithioate)" RELATED [ChemIDplus:] synonym: "S,S'-Methylene bis(O,O-diethyl phosphorodithioate)" RELATED [ChemIDplus:] xref: Beilstein:1804530 "Beilstein Registry Number" xref: ChemIDplus:563-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:563-12-2 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38665 name: ethoprophos def: "An organothiophosphate insecticide that has formula C8H19O2PS2." [] synonym: "C8H19O2PS2" RELATED FORMULA [ChEBI:] synonym: "CCCSP(=O)(OCC)SCCC" RELATED SMILES [ChEBI:] synonym: "Ethoprop" RELATED [ChemIDplus:] synonym: "InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VJYFKVYYMZPMAB-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O-ethyl S,S-dipropyl dithiophosphate" RELATED [IUPAC:] synonym: "O-ethyl S,S-dipropyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphorodithioic acid, O-ethyl S,S-dipropyl ester" RELATED [ChemIDplus:] xref: Beilstein:8139788 "Beilstein Registry Number" xref: ChemIDplus:13194-48-4 "CAS Registry Number" xref: NIST Chemistry WebBook:13194-48-4 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38666 name: (R)-flurbiprofen alt_id: CHEBI:417540 def: "A flurbiprofen that has formula C15H13FO2." [] synonym: "(-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "(R)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "C15H13FO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Flurizan" RELATED [ChemIDplus:] synonym: "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTBZMRGLBWNTM-SOYLSIERDK" RELATED InChIKey [ChEBI:] synonym: "Tarenflurbil" RELATED [ChemIDplus:] xref: Beilstein:4686157 "Beilstein Registry Number" xref: Beilstein:5745751 "Beilstein Registry Number" xref: ChemIDplus:51543-40-9 "CAS Registry Number" is_a: CHEBI:5130 ! flurbiprofen relationship: is_enantiomer_of CHEBI:42446 ! (S)-flurbiprofen [Term] id: CHEBI:38667 name: purinemonocarboxylic acid synonym: "purinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:38668 name: purinecarboxylate synonym: "purinecarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:38669 name: pyrazolopyrimidine synonym: "pyrazolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38670 name: pyrrolopyrimidine synonym: "pyrrolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38671 name: flavanoid fundamental parent synonym: "flavanoid fundamental parents" RELATED [ChEBI:] is_a: CHEBI:35507 ! natural product fundamental parent is_a: CHEBI:38672 ! flavanoid [Term] id: CHEBI:38672 name: flavanoid synonym: "flavanoids" RELATED [ChEBI:] is_a: CHEBI:23230 ! chromanes [Term] id: CHEBI:38673 name: isoflavanoid synonym: "isoflavanoids" RELATED [ChEBI:] is_a: CHEBI:23230 ! chromanes [Term] id: CHEBI:38674 name: chromenemonocarboxylate synonym: "chromenemonocarboxylates" RELATED [ChEBI:] is_a: CHEBI:23232 ! chromenes is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:38676 name: aminochromene synonym: "aminochromenes" RELATED [ChEBI:] is_a: CHEBI:23232 ! chromenes [Term] id: CHEBI:38677 name: famphur def: "An organothiophosphate insecticide that has formula C10H16NO5PS2." [] synonym: "C10H16NO5PS2" RELATED FORMULA [ChEBI:] synonym: "COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "Famophos" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JISACBWYRJHSMG-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester" RELATED [ChemIDplus:] xref: ChemIDplus:52-85-7 "CAS Registry Number" xref: NIST Chemistry WebBook:52-85-7 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38678 ! 4-hydroxy-N,N-dimethylbenzenesulfonamide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38678 name: 4-hydroxy-N,N-dimethylbenzenesulfonamide def: "A sulfonamide that has formula C8H11NO3S." [] synonym: "4-Dimethylsulfamoylphenol" RELATED [ChemIDplus:] synonym: "4-hydroxy-N,N-dimethylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO3S" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)S(=O)(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JYBMFOQKJJJCPY-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "p-(N,N-Dimethylsulfamoyl)phenol" RELATED [ChemIDplus:] xref: Beilstein:2103901 "Beilstein Registry Number" xref: ChemIDplus:15020-57-2 "CAS Registry Number" is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:32354 ! 4-hydroxybenzenesulfonic acid [Term] id: CHEBI:38679 name: fluorobiphenyl is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:38680 name: fenamiphos def: "An organophosphate nematicide that has formula C13H22NO3PS." [] synonym: "C13H22NO3PS" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl (1-methylethyl)amidophosphate" RELATED [IUPAC:] synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl N-(propan-2-yl)phosphoramidate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl 3-methyl-4-(methylthio)phenyl isopropylphosphoramidate" RELATED [ChemIDplus:] synonym: "ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate" RELATED [ChemIDplus:] synonym: "InChI=1/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCJPOPBZHLUFHF-YHMJCDSICX" RELATED InChIKey [ChEBI:] synonym: "isopropylamino-O-ethyl-(4-methylmercapto-3-methylphenyl)phosphate" RELATED [ChemIDplus:] synonym: "methaphenamiphos" RELATED [ChemIDplus:] synonym: "Nemacur" RELATED [NIST Chemistry WebBook:] synonym: "phenamiphos" RELATED [ChemIDplus:] xref: Beilstein:4752893 "Beilstein Registry Number" xref: ChemIDplus:22224-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:22224-92-6 "CAS Registry Number" is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:27577 ! phosphoramidate ester is_a: CHEBI:39094 ! organophosphate nematicide relationship: has_functional_parent CHEBI:38681 ! 4-(methylsulfanyl)-m-cresol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38681 name: 4-(methylsulfanyl)-m-cresol def: "An aryl sulfide that has formula C8H10OS." [] synonym: "3-Methyl-4-(1-methylthio)phenol" RELATED [ChemIDplus:] synonym: "3-methyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Methylthio)-m-cresol" RELATED [ChemIDplus:] synonym: "C8H10OS" RELATED FORMULA [ChemIDplus:] synonym: "CSc1ccc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VKALYYFVKBXHTF-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Methylthiomethylphenol" RELATED [ChemIDplus:] xref: Beilstein:1210322 "Beilstein Registry Number" xref: ChemIDplus:3120-74-9 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:35683 ! aryl sulfide relationship: has_functional_parent CHEBI:17231 ! m-cresol [Term] id: CHEBI:38682 name: bromoform alt_id: CHEBI:29363 alt_id: CHEBI:34592 alt_id: CHEBI:362842 alt_id: CHEBI:49730 def: "A bromomethane that has formula CHBr3." [] synonym: "[H]C(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "bromoform" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromoform" EXACT [KEGG COMPOUND:] synonym: "CHBr3" RELATED [IUPAC:] synonym: "CHBr3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/CHBr3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=DIKBFYAXUHHXCS-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "methyl tribromide" RELATED [ChemIDplus:] synonym: "Tribrommethan" RELATED [NIST Chemistry WebBook:] synonym: "TRIBROMOMETHANE" RELATED [PDBeChem:] synonym: "Tribromomethane" RELATED [KEGG COMPOUND:] xref: ChemIDplus:1731048 "Beilstein Registry Number" xref: ChemIDplus:75-25-2 "CAS Registry Number" xref: Gmelin:49500 "Gmelin Registry Number" xref: KEGG COMPOUND:75-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C14707 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-25-2 "CAS Registry Number" xref: PDBeChem:MBR "PDBeChem" is_a: CHEBI:39278 ! bromomethanes [Term] id: CHEBI:38683 name: 4-nitro-m-cresol synonym: "2-Nitro-5-hydroxytoluene" RELATED [ChemIDplus:] synonym: "3-methyl-4-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitro-3-cresol" RELATED [ChemIDplus:] synonym: "4-Nitro-5-methylphenol" RELATED [ChemIDplus:] synonym: "5-Hydroxy-2-nitrotoluene" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(O)ccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PIIZYNQECPTVEO-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1868105 "Beilstein Registry Number" xref: ChemIDplus:2581-34-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17231 ! m-cresol [Term] id: CHEBI:38684 name: tetrahydroxyflavone alt_id: CHEBI:26924 alt_id: CHEBI:27117 synonym: "tetrahydroxyflavone" EXACT [ChEBI:] synonym: "tetrahydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:38685 name: 1,2-epoxypropane alt_id: CHEBI:11158 alt_id: CHEBI:23934 def: "An epoxide that has formula C3H6O." [] synonym: "1,2-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "2,3-epoxypropane" RELATED [ChemIDplus:] synonym: "2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C1(C)CO1" RELATED SMILES [ChEBI:] synonym: "C3H6O" RELATED FORMULA [ChEBI:] synonym: "epoxypropane" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GOOHAUXETOMSMM-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "methyloxacyclopropane" RELATED [ChemIDplus:] synonym: "methyloxirane" RELATED [NIST Chemistry WebBook:] synonym: "propylene oxide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:79763 "Beilstein Registry Number" xref: ChemIDplus:75-56-9 "CAS Registry Number" xref: Gmelin:81761 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-56-9 "CAS Registry Number" is_a: CHEBI:32955 ! epoxide [Term] id: CHEBI:38686 name: dihydroxyflavone alt_id: CHEBI:23779 alt_id: CHEBI:25390 synonym: "dihydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:38687 name: monohydroxyflavone synonym: "monohydroxyflavones" RELATED [ChEBI:] is_a: CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:38688 name: 4-(methylsulfinyl)phenol def: "A sulfoxide that has formula C7H8O2S." [] synonym: "4-(methanesulfinyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCQSJUGIZGMDDA-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:1859795 "Beilstein Registry Number" xref: ChemIDplus:14763-64-5 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:35813 ! sulfoxide [Term] id: CHEBI:38689 name: fonofos def: "An organothiophosphate insecticide that has formula C10H15OPS2." [] synonym: "(+-)-O-Ethyl S-phenyl ethylphosphonodithioate" RELATED [ChemIDplus:] synonym: "C10H15OPS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(CC)Sc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Dyphonate" RELATED [ChemIDplus:] synonym: "Ethylphosphonodithioic acid O-ethyl S-phenyl ester" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVGLBTYUCJYMND-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O-ethyl S-phenyl ethylphosphonodithioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1958949 "Beilstein Registry Number" xref: ChemIDplus:944-22-9 "CAS Registry Number" xref: NIST Chemistry WebBook:944-22-9 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38690 name: (S)-glycidol def: "A glycidol that has formula C3H6O2." [] synonym: "(2S)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-2,3-epoxy-1-propanol" RELATED [ChemIDplus:] synonym: "(S)-(-)-glycidol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-glycidol" EXACT [ChemIDplus:] synonym: "(S)-oxiranemethanol" RELATED [ChemIDplus:] synonym: "[H][C@]1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTKINSOISVBQLD-VKHMYHEABX" RELATED InChIKey [ChEBI:] xref: Beilstein:4290627 "Beilstein Registry Number" xref: Beilstein:79783 "Beilstein Registry Number" xref: ChemIDplus:60456-23-7 "CAS Registry Number" xref: NIST Chemistry WebBook:60456-23-7 "CAS Registry Number" is_a: CHEBI:30966 ! glycidol relationship: has_functional_parent CHEBI:28982 ! (S)-1,2-epoxypropane relationship: is_enantiomer_of CHEBI:18664 ! (R)-glycidol [Term] id: CHEBI:38691 name: flavan alt_id: CHEBI:24039 alt_id: CHEBI:36097 alt_id: CHEBI:563604 alt_id: CHEBI:583101 def: "A flavanoid fundamental parent that has formula C15H14O." [] synonym: "2-Phenylchroman" RELATED [ChemIDplus:] synonym: "2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-phenyl-2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2OC1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "flavan" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QOLIPNRNLBQTAU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:383899 "Beilstein Registry Number" xref: ChemIDplus:494-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:494-12-2 "CAS Registry Number" is_a: CHEBI:38671 ! flavanoid fundamental parent is_a: CHEBI:38672 ! flavanoid [Term] id: CHEBI:38692 name: fosthiazate def: "A phosphonic ester that has formula C9H18NO3PS2." [] synonym: "(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate" RELATED [ChemIDplus:] synonym: "C9H18NO3PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(SC(C)CC)N1CCSC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DUFVKSUJRWYZQP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Nemathorin" RELATED [ChemIDplus:] synonym: "O-ethyl S-(butan-2-yl) (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate" RELATED [IUPAC:] xref: ChemIDplus:98886-44-3 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38693 name: heptenophos alt_id: CHEBI:250832 def: "A trialkyl phosphate that has formula C9H12ClO4P." [] synonym: "7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12ClO4P" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OC)OC1=C(Cl)C2C=CCC12" RELATED SMILES [ChEBI:] synonym: "Hostaquick" RELATED [ChemIDplus:] synonym: "InChI=1/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GBAWQJNHVWMTLU-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O,O'-Dimethyl-O-(6-chlorobicyclo(3.2.0)heptadiene-1,5-yl)phosphate" RELATED [ChemIDplus:] synonym: "Ragadan" RELATED [ChemIDplus:] xref: Beilstein:1978448 "Beilstein Registry Number" xref: ChemIDplus:23560-59-0 "CAS Registry Number" xref: NIST Chemistry WebBook:23560-59-0 "CAS Registry Number" is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37562 ! trialkyl phosphate relationship: has_parent_hydride CHEBI:38694 ! bicyclo[3.2.0]hepta-2,6-diene relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38694 name: bicyclo[3.2.0]hepta-2,6-diene def: "A polycyclic olefin that has formula C7H8." [] synonym: "Bicyclo(3.2.0)hepta-2,6-diene" RELATED [ChemIDplus:] synonym: "bicyclo[3.2.0]hepta-2,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC2C=CC12" RELATED SMILES [ChEBI:] synonym: "C7H8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8/c1-2-6-4-5-7(6)3-1/h1-2,4-7H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZWQRDVVVKIYLX-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2037021 "Beilstein Registry Number" xref: ChemIDplus:2422-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2422-86-8 "CAS Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon is_a: CHEBI:35714 ! polycyclic olefin [Term] id: CHEBI:38695 name: anthocyanidin def: "Aglycons of anthocyanins; they are oxygenated derivatives of flavylium (2-phenylchromenylium) salts." [] synonym: "anthocyanidins" RELATED [ChEBI:] is_a: CHEBI:47916 ! flavonoid relationship: has_part CHEBI:16366 ! anthocyanidin cation [Term] id: CHEBI:38696 name: anthocyanidin chloride synonym: "anthocyanidin chlorides" RELATED [ChEBI:] is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:38695 ! anthocyanidin [Term] id: CHEBI:38697 name: anthocyanins def: "Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield coloured aglycons called anthocyanidins." [] relationship: has_functional_parent CHEBI:38695 ! anthocyanidin relationship: has_part CHEBI:35218 ! anthocyanin cation [Term] id: CHEBI:38698 name: anthocyanin chlorides is_a: CHEBI:38697 ! anthocyanins relationship: has_functional_parent CHEBI:38696 ! anthocyanidin chloride [Term] id: CHEBI:38699 name: sodium fluoroacetate alt_id: CHEBI:393569 def: "An organic sodium salt that has formula C2H2FNaO2." [] synonym: "[Na+].[O-]C(=O)CF" RELATED SMILES [ChEBI:] synonym: "C2H2FNaO2" RELATED FORMULA [ChEBI:] synonym: "fluoroacetic acid sodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1/fC2H2FO2.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JGFYQVQAXANWJU-HEOICMPKCF" RELATED InChIKey [ChEBI:] synonym: "Natriumfluoracetat" RELATED [ChemIDplus:] synonym: "sodium fluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium monofluoroacetate" RELATED [ChemIDplus:] xref: Beilstein:3915223 "Beilstein Registry Number" xref: ChemIDplus:62-74-8 "CAS Registry Number" xref: Gmelin:470376 "Gmelin Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:18172 ! fluoroacetate relationship: has_role CHEBI:33288 ! rodenticide [Term] id: CHEBI:38700 name: organic sodium salt synonym: "organic sodium salt" EXACT [ChEBI:] synonym: "organic sodium salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt is_a: CHEBI:26714 ! sodium salt [Term] id: CHEBI:38701 name: delphinidin chloride is_a: CHEBI:38696 ! anthocyanidin chloride relationship: has_part CHEBI:28436 ! delphinidin [Term] id: CHEBI:38702 name: inorganic sodium salt synonym: "inorganic sodium salts" RELATED [ChEBI:] is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:26714 ! sodium salt [Term] id: CHEBI:38703 name: isopropyl salicylate def: "Isopropyl ester of salicylic acid." [] synonym: "1-methylethyl 2-hydroxybenzoate" RELATED [IUPAC:] synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)OC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YEULQIJMIOWCHB-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Iso-propyl salicylate" RELATED [NIST Chemistry WebBook:] synonym: "Isopropyl o-hydroxybenzoate" RELATED [NIST Chemistry WebBook:] synonym: "propan-2-yl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Salicylic acid, isopropyl ester" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2615569 "Beilstein Registry Number" xref: ChemIDplus:607-85-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: NIST Chemistry WebBook:607-85-2 "CAS Registry Number" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:16914 ! salicylic acid [Term] id: CHEBI:38704 name: isocarbophos def: "A phosphonic ester that has formula C11H16NO4PS." [] synonym: "C11H16NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(N)(=S)Oc1ccccc1C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YFVOXLJXJBQDEF-GAJRPKRDCC" RELATED InChIKey [ChEBI:] synonym: "Isopropyl 2-((aminomethoxyphosphinothioyl)oxy)benzoate" RELATED [ChemIDplus:] synonym: "isopropyl O-(methoxyaminothiophosphoryl)salicylate" RELATED [ChEBI:] synonym: "O-Methylphosphoramidothioate, O-ester with isopropyl salicylate" RELATED [ChemIDplus:] synonym: "propan-2-yl 2-{[amino(methoxy)phosphorothioyl]oxy}benzoate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:24353-61-5 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester relationship: has_functional_parent CHEBI:38703 ! isopropyl salicylate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38705 name: thiomalic acid def: "A dicarboxylic acid that has formula C4H6O4S." [] synonym: "2-mercaptosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfanylsuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-thiomalic acid" RELATED [ChemIDplus:] synonym: "alpha-mercaptosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-AOTPWWKUCN" RELATED InChIKey [ChEBI:] synonym: "mercaptosuccinic acid" RELATED [ChemIDplus:] synonym: "monomercaptosuccinic acid" RELATED [ChemIDplus:] synonym: "OC(=O)CC(S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "thiomalic acid" EXACT [ChemIDplus:] xref: ChemIDplus:1099858 "Beilstein Registry Number" xref: ChemIDplus:70-49-5 "CAS Registry Number" xref: Gmelin:218084 "Gmelin Registry Number" xref: NIST Chemistry WebBook:70-49-5 "CAS Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:38708 ! thiomalate(1-) [Term] id: CHEBI:38706 name: pediculicide def: "Substance used to treat lice (genus Pediculus) infestation." [] synonym: "pediculicides" RELATED [ChEBI:] is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:38707 name: 3-carboxy-3-mercaptopropanoate def: "A thiomalate(1-) that has formula C4H5O4S." [] synonym: "3-carboxy-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1/fC4H5O4S/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-ICJCLDBICV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(S)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:8141616 "Beilstein Registry Number" xref: Gmelin:2186863 "Gmelin Registry Number" is_a: CHEBI:38708 ! thiomalate(1-) relationship: is_tautomer_of CHEBI:38709 ! 1,2-dicarboxyethanethiolate [Term] id: CHEBI:38708 name: thiomalate(1-) synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:38710 ! thiomalate(2-) relationship: is_conjugate_base_of CHEBI:38705 ! thiomalic acid [Term] id: CHEBI:38709 name: 1,2-dicarboxyethanethiolate def: "A thiomalate(1-) that has formula C4H5O4S." [] synonym: "1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1/fC4H5O4S/h9h,5,7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-XTRPTDSWCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC([S-])C(O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:602204 "Gmelin Registry Number" is_a: CHEBI:38708 ! thiomalate(1-) relationship: is_tautomer_of CHEBI:38707 ! 3-carboxy-3-mercaptopropanoate [Term] id: CHEBI:38710 name: thiomalate(2-) synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_acid_of CHEBI:38715 ! thiomalate(3-) relationship: is_conjugate_base_of CHEBI:38708 ! thiomalate(1-) [Term] id: CHEBI:38711 name: dicarboxylic acid dianion synonym: "dicarboxylic acid dianion" EXACT [ChEBI:] synonym: "dicarboxylic acid dianions" RELATED [ChEBI:] is_a: CHEBI:35693 ! dicarboxylic acid anion is_a: CHEBI:38716 ! carboxylic acid dianion [Term] id: CHEBI:38712 name: 2-mercaptosuccinate def: "A thiomalate(2-) that has formula C4H4O4S." [] synonym: "2-mercaptobutanedioate" RELATED [ChEBI:] synonym: "2-sulfanylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC(S)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2/fC4H4O4S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-BENXOQMKCE" RELATED InChIKey [ChEBI:] xref: Beilstein:4986676 "Beilstein Registry Number" xref: Gmelin:327565 "Gmelin Registry Number" is_a: CHEBI:38710 ! thiomalate(2-) relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_tautomer_of CHEBI:38714 ! 3-carboxy-2-sulfidopropanoate [Term] id: CHEBI:38713 name: 5-phenylisoxazol-3-ol def: "An aromatic alcohol that has formula C9H7NO2." [] synonym: "5-phenyl-1,2-oxazol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Phenyl-3(2H)-isoxazolone" RELATED [ChemIDplus:] synonym: "5-phenylisoxazol-3(2H)-one" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFVFIJAYAFTQRB-WXRBYKJCCV" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(on1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:743259 "Beilstein Registry Number" xref: ChemIDplus:939-05-9 "CAS Registry Number" is_a: CHEBI:33854 ! aromatic alcohol is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:38714 name: 3-carboxy-2-sulfidopropanoate def: "A thiomalate(2-) that has formula C4H4O4S." [] synonym: "3-carboxy-2-sulfidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2/fC4H4O4S/h9h,5H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-VRNGDPQNCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:602203 "Gmelin Registry Number" is_a: CHEBI:38710 ! thiomalate(2-) relationship: is_tautomer_of CHEBI:38712 ! 2-mercaptosuccinate [Term] id: CHEBI:38715 name: thiomalate(3-) def: "A carboxylic acid trianion that has formula C4H3O4S." [] synonym: "2-sulfidobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfidosuccinate" RELATED [ChEBI:] synonym: "[O-]C(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3/fC4H3O4S/h9h/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-DBCZNPAPCV" RELATED InChIKey [ChEBI:] xref: Beilstein:4181562 "Beilstein Registry Number" xref: Gmelin:327564 "Gmelin Registry Number" is_a: CHEBI:38717 ! carboxylic acid trianion relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:38710 ! thiomalate(2-) [Term] id: CHEBI:38716 name: carboxylic acid dianion def: "Any dianion containing at least one carboxy group." [] synonym: "carboxylic acid dianion" EXACT [ChEBI:] synonym: "carboxylic acid dianions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:38717 name: carboxylic acid trianion def: "A trianion containing at least one carboxy group." [] synonym: "carboxylic acid trianion" EXACT [ChEBI:] synonym: "carboxylic acid trianions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:38718 name: mecarbam def: "An organothiophosphate insecticide that has formula C10H20NO5PS2." [] synonym: "C10H20NO5PS2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)NC(=O)CSP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "ethyl {[(diethoxyphosphorothioyl)sulfanyl]acetyl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H18NO5PS2/c1-4-13-9(12)10-8(11)7-18-16(17,14-5-2)15-6-3/h4-7H2,1-3H3,(H,10,11,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDZVHQGXVXPNAI-KZFATGLACK" RELATED InChIKey [ChEBI:] synonym: "O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate" RELATED [ChemIDplus:] xref: Beilstein:1888011 "Beilstein Registry Number" xref: ChemIDplus:2595-54-2 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38719 name: (R)-thiomalic acid def: "A thiomalic acid that has formula C4H6O4S." [] synonym: "(2R)-2-mercaptosuccinic acid" RELATED [ChEBI:] synonym: "(2R)-2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m1/s1/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-RVONBLNBDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723545 "Beilstein Registry Number" xref: Gmelin:1828749 "Gmelin Registry Number" is_a: CHEBI:38705 ! thiomalic acid relationship: is_enantiomer_of CHEBI:38720 ! (S)-thiomalic acid [Term] id: CHEBI:38720 name: (S)-thiomalic acid def: "A thiomalic acid that has formula C4H6O4S." [] synonym: "(2S)-2-mercaptosuccinic acid" RELATED [ChEBI:] synonym: "(2S)-2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJRXVEJTAYWCQJ-UDYUCESTDW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[C@H](S)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723546 "Beilstein Registry Number" xref: Gmelin:1828750 "Gmelin Registry Number" is_a: CHEBI:38705 ! thiomalic acid relationship: is_enantiomer_of CHEBI:38719 ! (R)-thiomalic acid [Term] id: CHEBI:38721 name: methamidophos alt_id: CHEBI:609249 def: "A phosphoramide that has formula C2H8NO2PS." [] synonym: "C2H8NO2PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(N)(=O)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/f/h3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNKVPIKMPCQWCG-ZZOWFUDICA" RELATED InChIKey [ChEBI:] synonym: "Metamidophos" RELATED [ChemIDplus:] synonym: "Methyl phosphoramidothioate" RELATED [ChemIDplus:] synonym: "O,S-dimethyl amidothiophosphate" RELATED [IUPAC:] synonym: "O,S-Dimethyl phosphoramidothiolate" RELATED [NIST Chemistry WebBook:] synonym: "O,S-dimethyl phosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoramidothioic acid, O,S-dimethyl ester" RELATED [ChemIDplus:] synonym: "Phosphoramidothioic acid, o,s-dimethyl ester" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1098870 "Beilstein Registry Number" xref: ChemIDplus:10265-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10265-92-6 "CAS Registry Number" is_a: CHEBI:17102 ! phosphoramide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide [Term] id: CHEBI:38722 name: aurothiomalic acid alt_id: CHEBI:213247 def: "A gold coordination entity that has formula C4H5AuO4S." [] synonym: "(1,2-dicarboxyethylthio)gold" RELATED [ChEBI:] synonym: "1,2-dicarboxyethanethiolatogold(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:] synonym: "aurothiomalate" RELATED [ChemIDplus:] synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:] synonym: "gold(1+) 1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1/fC4H5O4S.Au/h9h,5,7H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHSMFDIQHVMCY-STESZFOTCU" RELATED InChIKey [ChEBI:] synonym: "mercaptobutanedioic acid, monogold(1+) salt" RELATED [ChemIDplus:] synonym: "OC(=O)CC(S[Au])C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4030297 "Beilstein Registry Number" xref: ChemIDplus:4846-27-9 "CAS Registry Number" xref: Gmelin:1043252 "Gmelin Registry Number" xref: Gmelin:1288314 "Gmelin Registry Number" is_a: CHEBI:33971 ! gold coordination entity relationship: has_functional_parent CHEBI:38705 ! thiomalic acid [Term] id: CHEBI:38723 name: 5-methoxy-1,3,4-thiadiazol-2(3H)-one def: "A thiadiazole that has formula C3H4N2O2S." [] synonym: "2-methoxy-5-oxo-Delta(2)-1,3,4-thiadiazoline" RELATED [ChemIDplus:] synonym: "5-methoxy-1,3,4-thiadiazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "COc1n[nH]c(=O)s1" RELATED SMILES [ChEBI:] synonym: "GS 12956" RELATED [ChemIDplus:] synonym: "GS-12956" RELATED [ChemIDplus:] synonym: "InChI=1/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRENRSMVTOWJKZ-JLSKMEETCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:509707 "Beilstein Registry Number" xref: ChemIDplus:17605-27-5 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38099 ! thiadiazoles relationship: has_parent_hydride CHEBI:39472 ! 1,3,4-thiadiazole [Term] id: CHEBI:38724 name: pentamethoxyflavone synonym: "pentamethoxyflavones" RELATED [ChEBI:] is_a: CHEBI:25241 ! methoxyflavone [Term] id: CHEBI:38725 name: mevinphos def: "A dialkyl phosphate that has formula C7H13O6P." [] synonym: "1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "C7H13O6P" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)C=C(C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GEPDYQSQVLXLEU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl 3-hydroxycrotonate dimethyl phosphate ester" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate" RELATED [ChemIDplus:] synonym: "Phosdrin" RELATED [ChemIDplus:] xref: Beilstein:1793349 "Beilstein Registry Number" xref: ChemIDplus:7786-34-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7786-34-7 "CAS Registry Number" is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide relationship: has_functional_parent CHEBI:38726 ! methyl 3-hydroxybut-2-enoate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38726 name: methyl 3-hydroxybut-2-enoate def: "A fatty acid ester that has formula C5H8O3." [] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C=C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DHVOJYDALVUWPZ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "methyl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1922453 "Beilstein Registry Number" is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid [Term] id: CHEBI:38727 name: (S)-aurothiomalic acid def: "An aurothiomalic acid that has formula C4H5AuO4S." [] synonym: "(1S)-1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(1,2-DICARBOXYETHYLTHIO)GOLD" RELATED [PDBeChem:] synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:] synonym: "gold(1+) (1S)-1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1/t2-;/m0./s1/fC4H5O4S.Au/h9h,5,7H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XJHSMFDIQHVMCY-HXBCYURHDO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[C@H](S[Au])C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:MYQ "PDBeChem" is_a: CHEBI:38722 ! aurothiomalic acid [Term] id: CHEBI:38728 name: monocrotophos def: "A dialkyl phosphate that has formula C7H14NO5P." [] synonym: "Azodrin" RELATED [ChemIDplus:] synonym: "C7H14NO5P" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)\\C=C(/C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate" RELATED [ChemIDplus:] synonym: "Dimethyl (E)-3-hydroxy-N-methylcrotonamide" RELATED [ChemIDplus:] synonym: "InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRTSDMXIXPKRQR-KSBUXIQHDT" RELATED InChIKey [ChEBI:] synonym: "Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester" RELATED [ChemIDplus:] xref: Beilstein:2331934 "Beilstein Registry Number" xref: ChemIDplus:6923-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:6923-22-4 "CAS Registry Number" is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor relationship: has_role CHEBI:38623 ! monoamine oxidase inhibitor [Term] id: CHEBI:38729 name: naled def: "A dialkyl phosphate that has formula C4H7Br2Cl2O4P." [] synonym: "1,2-dibromo-2,2-dichloroethyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bromex" RELATED BRAND_NAME [ChemIDplus:] synonym: "C4H7Br2Cl2O4P" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OC)OC(Br)C(Cl)(Cl)Br" RELATED SMILES [ChEBI:] synonym: "Dibrom" RELATED BRAND_NAME [ChemIDplus:] synonym: "dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate" RELATED [Patent:] synonym: "InChI=1/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BUYMVQAILCEWRR-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate" RELATED [ChemIDplus:] synonym: "O-(1,2-dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Ortho-Dibrom" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester" RELATED [ChemIDplus:] xref: Beilstein:2049930 "Beilstein Registry Number" xref: ChemIDplus:300-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:300-76-5 "CAS Registry Number" xref: Patent:GB855157 "Patent" xref: Patent:US2971882 "Patent" is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37141 ! organobromine compound relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38730 name: omethoate def: "An organothiophosphate insecticide that has formula C5H12NO4PS." [] synonym: "2-Dimethoxyphosphinoylthio-N-methylacetamide" RELATED [ChemIDplus:] synonym: "C5H12NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)CSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "Dimethoxon" RELATED [ChemIDplus:] synonym: "InChI=1/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PZXOQEXFMJCDPG-BRMMOCHJCL" RELATED InChIKey [ChEBI:] synonym: "O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate" RELATED [IUPAC:] synonym: "O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus:] xref: Beilstein:1785256 "Beilstein Registry Number" xref: ChemIDplus:1113-02-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1113-02-6 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38731 ! N-methyl-2-sulfanylacetamide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38731 name: N-methyl-2-sulfanylacetamide synonym: "2-mercapto-N-methylacetamide" RELATED [ChEBI:] synonym: "C3H7NOS" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSJNRJYQQPRCLF-JLSKMEETCV" RELATED InChIKey [ChEBI:] synonym: "N-methyl-2-sulfanylacetamide" EXACT [ChEBI:] xref: Beilstein:1740652 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:38732 name: 1,3-benzodioxole def: "A benzodioxole that has formula C7H6O2." [] synonym: "1,2-(methylenedioxy)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-methylenedioxybenzene" RELATED [ChemIDplus:] synonym: "1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dioxaindan" RELATED [NIST Chemistry WebBook:] synonym: "2H-1,3-benzodioxole" RELATED [ChemIDplus:] synonym: "3,4-methylenedioxybenzene" RELATED [ChemIDplus:] synonym: "C1Oc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNJQNQLEGKTGD-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:115506 "Beilstein Registry Number" xref: ChemIDplus:274-09-9 "CAS Registry Number" xref: NIST Chemistry WebBook:274-09-9 "CAS Registry Number" is_a: CHEBI:38733 ! benzodioxole [Term] id: CHEBI:38733 name: benzodioxole synonym: "benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38298 ! benzodioxoles [Term] id: CHEBI:38734 name: 3H-1,2-benzodioxole def: "A benzodioxole that has formula C7H6O2." [] synonym: "3H-1,2-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1OOc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O2/c1-2-4-7-6(3-1)5-8-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WPPHMBKSJVDIFZ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] is_a: CHEBI:38733 ! benzodioxole [Term] id: CHEBI:38735 name: oxydemeton-methyl def: "An organothiophosphate insecticide that has formula C6H15O4PS2." [] synonym: "C6H15O4PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCS(=O)CCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PMCVMORKVPSKHZ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Metasystox-R" RELATED [ChemIDplus:] synonym: "Oxydemeton methyl" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "S-[2-(ethanesulfinyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2-(ethylsulfinyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] xref: Beilstein:1711268 "Beilstein Registry Number" xref: ChemIDplus:301-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:301-12-2 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38736 ! 2-(ethanesulfinyl)ethanol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38736 name: 2-(ethanesulfinyl)ethanol def: "A sulfoxide that has formula C4H10O2S." [] synonym: "2-(ethanesulfinyl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(ethylsulfinyl)ethanol" RELATED [ChEBI:] synonym: "C4H10O2S" RELATED FORMULA [ChEBI:] synonym: "CCS(=O)CCO" RELATED SMILES [ChEBI:] synonym: "ethyl 2-hydroxyethyl sulfoxide" RELATED [ChEBI:] synonym: "InChI=1/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKPCDGKOQNYNOA-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:1743773 "Beilstein Registry Number" is_a: CHEBI:35813 ! sulfoxide [Term] id: CHEBI:38737 name: tribufos def: "An organic thiophosphate that has formula C12H27OPS3." [] synonym: "Butifos" RELATED [ChemIDplus:] synonym: "butyl phosphorotrithioate" RELATED [NIST Chemistry WebBook:] synonym: "C12H27OPS3" RELATED FORMULA [ChEBI:] synonym: "CCCCSP(=O)(SCCCC)SCCCC" RELATED SMILES [ChEBI:] synonym: "DEF" RELATED [ChemIDplus:] synonym: "DEF defoliant" RELATED [ChemIDplus:] synonym: "InChI=1/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOKXUAHZSKEQSS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "phosphorotrithioic acid, S,S,S-tributyl ester" RELATED [ChemIDplus:] synonym: "S,S,S-tributyl phosphorotrithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S,S,S-tributyl trithiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "tribufos" EXACT [ChemIDplus:] synonym: "tributylphosphorotrithioate" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1910992 "Beilstein Registry Number" xref: ChemIDplus:78-48-8 "CAS Registry Number" xref: NIST Chemistry WebBook:78-48-8 "CAS Registry Number" is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:23582 ! defoliant [Term] id: CHEBI:38738 name: monomethoxyflavanone synonym: "monomethoxyflavanones" RELATED [ChEBI:] is_a: CHEBI:25240 ! methoxyflavanone [Term] id: CHEBI:38739 name: trihydroxyflavanone synonym: "trihydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 ! hydroxyflavanone [Term] id: CHEBI:387390 name: (1-methyl-1H-imidazol-2-yl)(3-methyl-4-\{3-[(pyridin-3-ylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanone alt_id: CHEBI:45254 is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:38740 name: isoflavan alt_id: CHEBI:24891 alt_id: CHEBI:36098 def: "A flavanoid fundamental parent that has formula C15H14O." [] synonym: "3-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2CC1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQSGBRGJHSRFN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "isoflavan" EXACT [IUPAC:] xref: Beilstein:152871 "Beilstein Registry Number" is_a: CHEBI:38671 ! flavanoid fundamental parent is_a: CHEBI:38673 ! isoflavanoid [Term] id: CHEBI:38741 name: isoflavanones is_a: CHEBI:38673 ! isoflavanoid is_a: CHEBI:38763 ! chromanone [Term] id: CHEBI:38742 name: tetrahydroxyflavanone synonym: "tetrahydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 ! hydroxyflavanone [Term] id: CHEBI:38743 name: dimethoxyflavanone synonym: "dimethoxyflavanones" RELATED [ChEBI:] is_a: CHEBI:25240 ! methoxyflavanone [Term] id: CHEBI:38744 name: hexahydroxyflavanone synonym: "hexahydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 ! hydroxyflavanone [Term] id: CHEBI:38745 name: pentahydroxyflavanone synonym: "pentahydroxyflavanone" EXACT [ChEBI:] synonym: "pentahydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 ! hydroxyflavanone [Term] id: CHEBI:38746 name: parathion-methyl alt_id: CHEBI:364584 def: "An organothiophosphate insecticide that has formula C8H10NO5PS." [] synonym: "C8H10NO5PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Dimethyl p-nitrophenyl thiophosphate" RELATED [ChemIDplus:] synonym: "Dimethyl parathion" RELATED [ChemIDplus:] synonym: "InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLBIQVVOMOPOHC-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Methyl parathion" RELATED [ChemIDplus:] synonym: "O,O-dimethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Dimethyl O-(p-nitrophenyl) thionophosphate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, o,o-dimethyl-o-p-nitrophenyl ester" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1914724 "Beilstein Registry Number" xref: ChemIDplus:298-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:298-00-0 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:16836 ! 4-nitrophenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38747 name: taxifolin synonym: "C15H12O7" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9812168 "Beilstein Registry Number" is_a: CHEBI:38745 ! pentahydroxyflavanone is_a: CHEBI:48039 ! dihydroflavonol [Term] id: CHEBI:38748 name: monohydroxyflavanone synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "hydroxyflavanone" RELATED [ChEBI:] is_a: CHEBI:24697 ! hydroxyflavanone [Term] id: CHEBI:38749 name: dihydroxyflavanone synonym: "dihydroxyflavanones" RELATED [ChEBI:] is_a: CHEBI:24697 ! hydroxyflavanone [Term] id: CHEBI:38750 name: ethyl mandelate alt_id: CHEBI:373925 def: "A carboxylic ester that has formula C10H12O3." [] synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "ethyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl phenylglycolate" RELATED [ChemIDplus:] synonym: "InChI=1/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SAXHIDRUJXPDOD-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:975233 "Beilstein Registry Number" xref: ChemIDplus:774-40-3 "CAS Registry Number" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:35825 ! mandelic acid [Term] id: CHEBI:38751 name: triamine synonym: "triamines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51349 ! polyamine [Term] id: CHEBI:38752 name: benzenetriamine synonym: "benzenetriamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "triaminobenzene" RELATED [ChEBI:] is_a: CHEBI:38751 ! triamine [Term] id: CHEBI:38753 name: benzene-1,2,3-triamine def: "A benzenetriamine that has formula C6H9N3." [] synonym: "1,2,3-benzenetriamine" RELATED [ChemIDplus:] synonym: "1,2,3-triaminobenzene" RELATED [ChemIDplus:] synonym: "benzene-1,2,3-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9N3/c7-4-2-1-3-5(8)6(4)9/h1-3H,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RUOKPLVTMFHRJE-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Nc1cccc(N)c1N" RELATED SMILES [ChEBI:] xref: ChemIDplus:1100465 "Beilstein Registry Number" xref: ChemIDplus:608-32-2 "CAS Registry Number" is_a: CHEBI:38752 ! benzenetriamine [Term] id: CHEBI:38754 name: benzene-1,3,5-triamine def: "A benzenetriamine that has formula C6H9N3." [] synonym: "1,3,5-benzenetriamine" RELATED [ChemIDplus:] synonym: "1,3,5-triaminobenzene" RELATED [ChemIDplus:] synonym: "benzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RPHKINMPYFJSCF-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Nc1cc(N)cc(N)c1" RELATED SMILES [ChEBI:] synonym: "s-triaminobenzene" RELATED [ChemIDplus:] synonym: "sym-triaminobenzene" RELATED [ChemIDplus:] xref: ChemIDplus:108-72-5 "CAS Registry Number" xref: ChemIDplus:2078651 "Beilstein Registry Number" is_a: CHEBI:38752 ! benzenetriamine [Term] id: CHEBI:38755 name: hydroxyisoflavone synonym: "hydroxyisoflavones" RELATED [ChEBI:] is_a: CHEBI:38757 ! isoflavones [Term] id: CHEBI:38756 name: methoxyisoflavone synonym: "methoxyisoflavones" RELATED [ChEBI:] is_a: CHEBI:38757 ! isoflavones [Term] id: CHEBI:38757 name: isoflavones alt_id: CHEBI:24889 alt_id: CHEBI:24894 is_a: CHEBI:23238 ! chromone is_a: CHEBI:50753 ! isoflavonoid [Term] id: CHEBI:38758 name: isocoumarins is_a: CHEBI:38761 ! isochromenes [Term] id: CHEBI:38759 name: isocoumarin is_a: CHEBI:38758 ! isocoumarins [Term] id: CHEBI:38760 name: mellein is_a: CHEBI:38762 ! isochromanes relationship: has_functional_parent CHEBI:38759 ! isocoumarin [Term] id: CHEBI:38761 name: isochromenes is_a: CHEBI:38444 ! 2-benzopyran [Term] id: CHEBI:38762 name: isochromanes is_a: CHEBI:38444 ! 2-benzopyran [Term] id: CHEBI:38763 name: chromanone synonym: "chromanones" RELATED [ChEBI:] is_a: CHEBI:23230 ! chromanes [Term] id: CHEBI:38764 name: phorate alt_id: CHEBI:583893 def: "An organothiophosphate insecticide that has formula C7H17O2PS3." [] synonym: "C7H17O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BULVZWIRKLYCBC-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O,O-Diethyl S-(ethylthio)methyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate" RELATED [IUPAC:] synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Diethyl S-ethylmercaptomethyl dithiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester" RELATED [ChemIDplus:] synonym: "Thimet" RELATED [ChemIDplus:] xref: Beilstein:1708517 "Beilstein Registry Number" xref: ChemIDplus:298-02-2 "CAS Registry Number" xref: NIST Chemistry WebBook:298-02-2 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38829 ! (ethylsulfanyl)methanethiol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38765 name: oxazolopyridine synonym: "oxazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38767 name: benzothiophenes alt_id: CHEBI:38766 is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38768 name: phthalazines is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38769 name: indazoles is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38770 name: cinnolines is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38771 name: quinoxalines is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38773 name: quinolinemonocarboxylate synonym: "quinolinemonocarboxylates" RELATED [ChEBI:] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:38774 name: hydroxyquinoline alt_id: CHEBI:26514 alt_id: CHEBI:38772 synonym: "hydroxyquinolines" RELATED [ChEBI:] is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:38775 name: monohydroxyquinoline synonym: "monohydroxyquinolines" RELATED [ChEBI:] is_a: CHEBI:38774 ! hydroxyquinoline [Term] id: CHEBI:38776 name: imidazoquinoline synonym: "imidazoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38777 name: azetidines is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38778 name: triazinanes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38779 name: 1,3,5-triazinanes is_a: CHEBI:38778 ! triazinanes [Term] id: CHEBI:38780 name: N-nitro compound def: "A compound having the nitro group (-NO2) attached to a nitrogen atom." [] synonym: "N-nitro compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35715 ! nitro compound [Term] id: CHEBI:38781 name: thiadiazinane synonym: "thiadiazinanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38782 name: pentathiepanes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38783 name: arsolanes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:38784 name: oxetanes is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38785 name: morpholines is_a: CHEBI:46952 ! oxazinane [Term] id: CHEBI:38786 name: phosmet def: "An organothiophosphate insecticide that has formula C11H12NO4PS2." [] synonym: "C11H12NO4PS2" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "Decemthion" RELATED [ChemIDplus:] synonym: "Fosmet" RELATED [ChemIDplus:] synonym: "InChI=1/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LMNZTLDVJIUSHT-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O,O-Dimethyl phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "PMP" RELATED [NIST Chemistry WebBook:] synonym: "S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:264869 "Beilstein Registry Number" xref: ChemIDplus:732-11-6 "CAS Registry Number" xref: NIST Chemistry WebBook:732-11-6 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38816 ! N-(hydroxymethyl)phthalimide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38788 name: tetrazocane synonym: "tetrazocanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38789 name: 1,3,5,7-tetrazocane def: "A tetrazocane that has formula C4H12N4." [] synonym: "1,3,5,7-tetraazacyclooctane" RELATED [ChEBI:] synonym: "1,3,5,7-tetrazocane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1NCNCNCN1" RELATED SMILES [ChEBI:] synonym: "C4H12N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNXALBRTUNJVIH-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "octahydro-1,3,5,7-tetrazocine" RELATED [ChemIDplus:] xref: ChemIDplus:6054-74-6 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38788 ! tetrazocane [Term] id: CHEBI:38790 name: 11-(perfluorooctyl)undecyl dimorpholinophosphinate def: "A phosphinamidate that has formula C27H38F17N2O4P." [] synonym: "(11-(F-Octyl)undecyl)dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H38F17N2O4P" RELATED FORMULA [ChEBI:] synonym: "F8H11DMP" RELATED [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGZHCRJKAFRED-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Phosphinic acid, di-4-morpholinyl-, 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl ester" RELATED [ChemIDplus:] xref: ChemIDplus:134051-92-6 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:39407 ! phosphinamidate relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:38791 name: azocanes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38792 name: azocane def: "A member of the azocanes that has formula C7H15N." [] synonym: "azacyclooctane" RELATED [NIST Chemistry WebBook:] synonym: "azocane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CCCNCCC1" RELATED SMILES [ChEBI:] synonym: "C7H15N" RELATED FORMULA [ChEBI:] synonym: "heptamethyleneimine" RELATED [ChemIDplus:] synonym: "heptamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXNDZONIWRINJR-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "octahydroazocine" RELATED [NIST Chemistry WebBook:] synonym: "perhydroazocine" RELATED [ChemIDplus:] xref: Beilstein:102615 "Beilstein Registry Number" xref: ChemIDplus:1121-92-2 "CAS Registry Number" xref: Gmelin:130714 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1121-92-2 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38791 ! azocanes [Term] id: CHEBI:38793 name: pteroate alt_id: CHEBI:37074 synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38796 ! pteroates relationship: is_conjugate_base_of CHEBI:38794 ! pteroic acid [Term] id: CHEBI:38794 name: pteroic acid alt_id: CHEBI:26378 synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:] synonym: "Pteroic acid" EXACT [ChemIDplus:] synonym: "Pteroinsaeure" RELATED [ChEBI:] xref: ChemIDplus:119-24-4 "CAS Registry Number" is_a: CHEBI:38795 ! pteroic acids relationship: is_conjugate_acid_of CHEBI:38793 ! pteroate [Term] id: CHEBI:38795 name: pteroic acids is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:38796 name: pteroates is_a: CHEBI:26375 ! pterins is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:38797 name: dihydropterin synonym: "dihydropterins" RELATED [ChEBI:] is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:38798 name: flubendiamide def: "An organofluorine insecticide that has formula C23H22F7IN2O4S." [] synonym: "C23H22F7IN2O4S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "flubendiamide" EXACT [ChemIDplus:] synonym: "InChI=1/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)/f/h32-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGNITFSDLCMLGI-MJHPXVFFCV" RELATED InChIKey [ChEBI:] synonym: "N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}benzene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamide" RELATED [IUPAC:] xref: ChemIDplus:272451-65-7 "CAS Registry Number" is_a: CHEBI:38804 ! organofluorine insecticide relationship: has_functional_parent CHEBI:38799 ! phthalamide relationship: has_role CHEBI:38809 ! ryanodine receptor modulator [Term] id: CHEBI:38799 name: phthalamide def: "A benzenedicarboxamide that has formula C8H8N2O2." [] synonym: "1,2-benzenedicarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NAYYNDKKHOIIOD-IUIWLCSJCC" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccccc1C(N)=O" RELATED SMILES [ChEBI:] synonym: "o-carbamoylbenzamide" RELATED [ChemIDplus:] synonym: "o-phthalamide" RELATED [NIST Chemistry WebBook:] synonym: "o-phthalic acid diamide" RELATED [ChemIDplus:] synonym: "phthalamide" EXACT IUPAC_NAME [IUPAC:] synonym: "phthaldiamide" RELATED [ChemIDplus:] synonym: "phthalic acid diamide" RELATED [ChemIDplus:] synonym: "phthalic diamide" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1868220 "Beilstein Registry Number" xref: ChemIDplus:88-96-0 "CAS Registry Number" xref: Gmelin:1998563 "Gmelin Registry Number" xref: NIST Chemistry WebBook:88-96-0 "CAS Registry Number" is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_functional_parent CHEBI:29069 ! phthalic acid [Term] id: CHEBI:38800 name: benzenedicarboxamide synonym: "benzenedicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35779 ! dicarboxylic acid diamide [Term] id: CHEBI:38801 name: isophthalamide def: "A benzenedicarboxamide that has formula C8H8N2O2." [] synonym: "1,3-benzenedicarboxamide" RELATED [ChemIDplus:] synonym: "benzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZUPTXGVPYNUIT-IUIWLCSJCV" RELATED InChIKey [ChEBI:] synonym: "isophthalamide" EXACT [NIST Chemistry WebBook:] synonym: "isophthaldiamide" RELATED [ChemIDplus:] synonym: "isophthalic acid diamide" RELATED [ChemIDplus:] synonym: "m-carbamoylbenzamide" RELATED [ChemIDplus:] synonym: "m-phthalamide" RELATED [ChemIDplus:] synonym: "NC(=O)c1cccc(c1)C(N)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1740-57-4 "CAS Registry Number" xref: ChemIDplus:2045544 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1740-57-4 "CAS Registry Number" is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_functional_parent CHEBI:30802 ! isophthalic acid [Term] id: CHEBI:38802 name: terephthalamide alt_id: CHEBI:503034 def: "A benzenedicarboxamide that has formula C8H8N2O2." [] synonym: "1,4-benzenedicarboxamide" RELATED [ChemIDplus:] synonym: "benzene-1,4-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MHSKRLJMQQNJNC-IUIWLCSJCW" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccc(cc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "p-carbamoylbenzamide" RELATED [NIST Chemistry WebBook:] synonym: "p-phthalamide" RELATED [NIST Chemistry WebBook:] synonym: "terephthalamide" EXACT IUPAC_NAME [IUPAC:] synonym: "terephthaldiamide" RELATED [ChemIDplus:] xref: ChemIDplus:2045548 "Beilstein Registry Number" xref: ChemIDplus:3010-82-0 "CAS Registry Number" xref: NIST Chemistry WebBook:3010-82-0 "CAS Registry Number" is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_functional_parent CHEBI:15702 ! terephthalic acid [Term] id: CHEBI:38803 name: perflubron def: "A fluoroalkane that has formula C8BrF17." [] synonym: "1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "1-bromoheptadecafluorooctane" RELATED [ChemIDplus:] synonym: "1-bromoperfluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "bromure de n-perfluorooctyle" RELATED [Patent:] synonym: "C8BrF17" RELATED FORMULA [ChEBI:] synonym: "CF3-(CF2)6-CF2-Br" RELATED [Patent:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br" RELATED SMILES [ChEBI:] synonym: "Imagent GI" RELATED [ChemIDplus:] synonym: "InChI=1/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWWXOGTJWMJHI-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "LiquiVent" RELATED [ChemIDplus:] synonym: "perfluoro-octylbromide" RELATED [Patent:] synonym: "perfluorooctyl bromide" RELATED [ChemIDplus:] synonym: "PFOB" RELATED [ChEBI:] xref: Beilstein:2016022 "Beilstein Registry Number" xref: ChemIDplus:423-55-2 "CAS Registry Number" xref: Gmelin:613053 "Gmelin Registry Number" xref: NIST Chemistry WebBook:423-55-2 "CAS Registry Number" xref: Patent:CA2156922 "Patent" xref: Patent:EP0549387 "Patent" xref: Patent:GB1381879 "Patent" xref: Patent:RU2162692 "Patent" xref: Patent:US3975512 "Patent" xref: Patent:US5928663 "Patent" xref: Patent:WO0234297 "Patent" xref: Patent:WO2006059063 "Patent" xref: Patent:WO2007105978 "Patent" xref: Patent:WO2007139827 "Patent" xref: Patent:WO9103267 "Patent" is_a: CHEBI:24067 ! fluoroalkane relationship: has_parent_hydride CHEBI:17590 ! octane relationship: has_role CHEBI:37338 ! radioopaque medium relationship: has_role CHEBI:38849 ! blood substitute [Term] id: CHEBI:38804 name: organofluorine insecticide synonym: "fluoroorganic insecticide" RELATED [ChEBI:] synonym: "fluororganische Insektizide" RELATED [ChEBI:] synonym: "organofluorine insecticides" RELATED [ChEBI:] is_a: CHEBI:38805 ! organofluorine pesticide [Term] id: CHEBI:38805 name: organofluorine pesticide synonym: "fluoroorganic pesticide" RELATED [ChEBI:] synonym: "fluororganische Pestizide" RELATED [ChEBI:] synonym: "organofluorine pesticides" RELATED [ChEBI:] is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:38806 name: organofluorine acaricide synonym: "fluoroorganic acaricide" RELATED [ChEBI:] synonym: "fluororganische Akarizide" RELATED [ChEBI:] synonym: "organofluorine acaricides" RELATED [ChEBI:] is_a: CHEBI:38805 ! organofluorine pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:38807 name: calcium channel agonist is_a: CHEBI:38808 ! calcium channel modulator [Term] id: CHEBI:38808 name: calcium channel modulator is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:38809 name: ryanodine receptor modulator synonym: "ryanodine receptor modulators" RELATED [ChEBI:] synonym: "ryanodine-sensitive calcium channel modulator" RELATED [ChEBI:] synonym: "ryanodine-sensitive calcium-release channel modulator" RELATED [ChEBI:] synonym: "RyR modulator" RELATED [ChEBI:] is_a: CHEBI:38808 ! calcium channel modulator [Term] id: CHEBI:38810 name: bis(perfluorobutyl)ethene def: "A fluoroalkane that has formula C10H2F18." [] synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-decene" RELATED [ChemIDplus:] synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "bis(F-butyl)ethene" RELATED [ChemIDplus:] synonym: "Bis(perfluorobutyl)ethene" EXACT [ChemIDplus:] synonym: "bis-perfluorobutylethene" RELATED [ChemIDplus:] synonym: "bis-perfluorobutylethylene" RELATED [ChemIDplus:] synonym: "C10H2F18" RELATED FORMULA [ChEBI:] synonym: "F44E" RELATED [ChemIDplus:] synonym: "InChI=1/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSOCDJTVKIHJDC-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Therox" RELATED [ChemIDplus:] xref: Beilstein:2026717 "Beilstein Registry Number" xref: ChemIDplus:84551-43-9 "CAS Registry Number" is_a: CHEBI:24067 ! fluoroalkane relationship: has_role CHEBI:38849 ! blood substitute [Term] id: CHEBI:38811 name: 6-chloro-3-(hydroxymethyl)benzoxazolin-2-one def: "A 1,3-benzoxazole that has formula C8H6ClNO3." [] synonym: "6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Chloro-3-(hydroxymethyl)-2-benzoxazolinone" RELATED [ChemIDplus:] synonym: "6-Chloro-3-(hydroxymethyl)benzoxazol-2(3H)-one" RELATED [ChemIDplus:] synonym: "C8H6ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PYDBIEBVVJRJRV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "OCn1c2ccc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:] xref: Beilstein:1111149 "Beilstein Registry Number" xref: ChemIDplus:2275-07-2 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:51548 ! 1,3-benzoxazoles [Term] id: CHEBI:388118 name: N-acetyl-L-tyrosylglycylglycine def: "A tripeptide consisting of AcTyrGlyGly." [] synonym: "AcTyrGlyGly" RELATED [JCBN:] synonym: "C15H19N3O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/t12-/m0/s1/f/h16-18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPSLITXOPCRIRO-WCOAODGCDI" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-YGG" RELATED [ChEBI:] synonym: "{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetic acid" RELATED [ChEMBL:] xref: Beilstein:4563737 "Beilstein Registry Number" xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:38812 name: phoxim def: "An organothiophosphate insecticide that has formula C12H15N2O3PS." [] synonym: "alpha-(((Diethoxyphosphinothioyl)oxy)imino)benzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "C12H15N2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)O\\N=C(\\C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=ATROHALUCMTWTB-OWBHPGMIBE" RELATED InChIKey [ChEBI:] synonym: "O,O-Diethyl-alpha-cyanobenzylidineaminooxyphosphonothiate" RELATED [NIST Chemistry WebBook:] synonym: "O-(alpha-cyanobenzylideneamino) O,O-diethyl thiophosphate" RELATED [ChEBI:] synonym: "O-{[cyano(phenyl)methylidene]amino} O,O-diethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-{[cyano(phenyl)methylidene]amino} O,O-diethyl thiophosphate" RELATED [IUPAC:] synonym: "Phenylglyoxylnitrile oxime O,O-diethyl phosphorothioate" RELATED [ChemIDplus:] xref: Beilstein:2995646 "Beilstein Registry Number" xref: ChemIDplus:14816-18-3 "CAS Registry Number" xref: NIST Chemistry WebBook:14816-18-3 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38842 ! (hydroxyimino)(phenyl)acetonitrile relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38813 name: benzoximate def: "An organochlorine acaricide that has formula C18H18ClNO5." [] synonym: "(3-chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloro-alpha-ethoxyimino-2,6-dimethoxybenzyl benzoate" RELATED [ChemIDplus:] synonym: "benzoic 3-chloro-N-ethoxy-2,6-dimethoxybenzimidic anhydride" RELATED [ChemIDplus:] synonym: "benzoximate" EXACT [ChemIDplus:] synonym: "C18H18ClNO5" RELATED FORMULA [ChEBI:] synonym: "CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC" RELATED SMILES [ChEBI:] synonym: "ethyl O-benzoyl 3-chloro-2,6-dimethoxy-benzohydroximate" RELATED [ChemIDplus:] synonym: "InChI=1/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BZMIHNKNQJJVRO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2783319 "Beilstein Registry Number" xref: ChemIDplus:29104-30-1 "CAS Registry Number" is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_functional_parent CHEBI:38815 ! benzoic anhydride [Term] id: CHEBI:38814 name: 1,3-benzoxazole alt_id: CHEBI:568171 def: "A member of the 1,3-benzoxazoles that has formula C7H5NO." [] synonym: "1,3-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Oxa-3-aza-1H-indene" RELATED [ChemIDplus:] synonym: "1-Oxa-3-azaindene" RELATED [ChemIDplus:] synonym: "Benzoxazole" RELATED [ChemIDplus:] synonym: "c1ccc2ocnc2c1" RELATED SMILES [ChEBI:] synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCMCBBGGLRIHSE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:109467 "Beilstein Registry Number" xref: ChemIDplus:273-53-0 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:51548 ! 1,3-benzoxazoles [Term] id: CHEBI:38815 name: benzoic anhydride def: "An acyclic carboxylic anhydride that has formula C14H10O3." [] synonym: "Benzoesaeureanhydrid" RELATED [ChEBI:] synonym: "benzoic acid, anhydride" RELATED [NIST Chemistry WebBook:] synonym: "benzoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoyl anhydride" RELATED [ChemIDplus:] synonym: "benzoyl benzoate" RELATED [ChemIDplus:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CHIHQLCVLOXUJW-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "O=C(OC(=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenyl anhydride" RELATED [NIST Chemistry WebBook:] xref: Beilstein:516726 "Beilstein Registry Number" xref: ChemIDplus:93-97-0 "CAS Registry Number" xref: Gmelin:28856 "Gmelin Registry Number" xref: NIST Chemistry WebBook:93-97-0 "CAS Registry Number" is_a: CHEBI:36631 ! acyclic carboxylic anhydride relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:38816 name: N-(hydroxymethyl)phthalimide synonym: "2-(hydroxymethyl)isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNSGOOCAMMSKGI-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N-Hydroxymethylphthalimide" RELATED [ChemIDplus:] synonym: "OCN1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "Phthalimidomethanol" RELATED [NIST Chemistry WebBook:] synonym: "Phthalimidomethyl alcohol" RELATED [ChemIDplus:] xref: Beilstein:140946 "Beilstein Registry Number" xref: ChemIDplus:118-29-6 "CAS Registry Number" xref: NIST Chemistry WebBook:118-29-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:38817 ! phthalimide [Term] id: CHEBI:38817 name: phthalimide alt_id: CHEBI:122020 def: "A dicarboximide that has formula C8H5NO2." [] synonym: "1,3-Isoindolinedione" RELATED [ChemIDplus:] synonym: "1H-Isoindole-1,3(2H)-dione" RELATED [ChemIDplus:] synonym: "2-Diazoindan-1,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "C8H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJCHHZQLQNZHY-BGGKNDAXCO" RELATED InChIKey [ChEBI:] synonym: "isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Phthalic imide" RELATED [NIST Chemistry WebBook:] synonym: "O=C1NC(=O)c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:118522 "Beilstein Registry Number" xref: ChemIDplus:85-41-6 "CAS Registry Number" xref: NIST Chemistry WebBook:85-41-6 "CAS Registry Number" is_a: CHEBI:35356 ! dicarboximide [Term] id: CHEBI:38818 name: N-methylcoclaurine relationship: has_functional_parent CHEBI:23347 ! coclaurine [Term] id: CHEBI:38819 name: quinoxaline fungicide is_a: CHEBI:38821 ! quinoxaline pesticide [Term] id: CHEBI:38820 name: quinoxaline acaricide is_a: CHEBI:38821 ! quinoxaline pesticide is_a: CHEBI:39366 ! organonitrogen acaricide [Term] id: CHEBI:38821 name: quinoxaline pesticide is_a: CHEBI:39365 ! organonitrogen pesticide [Term] id: CHEBI:38822 name: thioquinox def: "A quinoxaline acaricide that has formula C9H4N2S3." [] synonym: "2,3-quinoxalinedithiol cyclic-trithiocarbonate" RELATED [ChemIDplus:] synonym: "[1,3]dithiolo[4,5-b]quinoxaline-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H4N2S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILERPRJWJPJZDN-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "quinothionate" RELATED [ChemIDplus:] synonym: "S=c1sc2nc3ccccc3nc2s1" RELATED SMILES [ChEBI:] synonym: "thioquinox" EXACT [ChemIDplus:] synonym: "trithiocarbonic acid, cyclic ester with 2,3-quinoxalinedithiol" RELATED [ChemIDplus:] xref: Beilstein:521713 "Beilstein Registry Number" xref: ChemIDplus:93-75-4 "CAS Registry Number" is_a: CHEBI:38819 ! quinoxaline fungicide is_a: CHEBI:38820 ! quinoxaline acaricide is_a: CHEBI:38919 ! dithioloquinoxaline [Term] id: CHEBI:38823 name: diazepane synonym: "diazepanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38824 name: fluorocarbon def: "Compounds consisting wholly of fluorine and carbon." [] synonym: "fluorocarbon" EXACT [ChEBI:] synonym: "fluorocarbons" RELATED [ChEBI:] synonym: "fluorocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:38825 name: tetrafluoromethane def: "A fluoromethane that has formula CF4." [] synonym: "carbon tetrafluoride" RELATED [ChemIDplus:] synonym: "CF4" RELATED [IUPAC:] synonym: "CF4" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Freon 14" RELATED [NIST Chemistry WebBook:] synonym: "Halon 14" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CF4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=TXEYQDLBPFQVAA-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "perfluoromethane" RELATED [NIST Chemistry WebBook:] synonym: "tetrafluoridocarbon" RELATED [IUPAC:] synonym: "Tetrafluorkohlenstoff" RELATED [ChEBI:] synonym: "Tetrafluormethan" RELATED [ChEBI:] synonym: "tetrafluorocarbon" RELATED [ChemIDplus:] synonym: "tetrafluoromethane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1697288 "Beilstein Registry Number" xref: ChemIDplus:75-73-0 "CAS Registry Number" xref: Gmelin:2016 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-73-0 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon is_a: CHEBI:39281 ! fluoromethanes [Term] id: CHEBI:38826 name: perfluorooctane def: "A fluorocarbon that has formula C8F18." [] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "C8F18" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26" RELATED InChI [ChEBI:] synonym: "InChIKey=YVBBRRALBYAZBM-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "n-perfluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "octadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "Perfluoroctan" RELATED [ChEBI:] synonym: "perfluorooctane" EXACT [ChemIDplus:] xref: ChemIDplus:1717142 "Beilstein Registry Number" xref: ChemIDplus:307-34-6 "CAS Registry Number" xref: Gmelin:614859 "Gmelin Registry Number" xref: NIST Chemistry WebBook:307-34-6 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:17590 ! octane [Term] id: CHEBI:38827 name: 11-(perfluorohexyl)undecyl dimorpholinophosphinate def: "A phosphinamidate that has formula C25H38F13O4N2P." [] synonym: "(11-(F-Hexyl)undecyl) dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "12,12,13,13,14,14,15,15,16,16,17,17,-tridecafluoroheptadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38F13O4N2P" RELATED FORMULA [ChemIDplus:] synonym: "F6H11DMP" RELATED [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H38F13N2O4P/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-8-6-4-2-1-3-5-7-9-15-44-45(41,39-11-16-42-17-12-39)40-13-18-43-19-14-40/h1-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NENILPRVDJSLAG-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Phosphinic acid, di-4-morpholinyl-,12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl ester" RELATED [ChemIDplus:] xref: ChemIDplus:134051-91-5 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:39407 ! phosphinamidate relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:38828 name: nonionic surfactant def: "A surfactant with an uncharged hydrophilic headgroup." [] synonym: "non-ionic surfactant" RELATED [ChEBI:] synonym: "nonionic surfactants" RELATED [ChEBI:] is_a: CHEBI:35195 ! surfactant [Term] id: CHEBI:38829 name: (ethylsulfanyl)methanethiol def: "An alkanethiol that has formula C3H8S2." [] synonym: "(ethylsulfanyl)methanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8S2" RELATED FORMULA [ChEBI:] synonym: "CCSCS" RELATED SMILES [ChEBI:] synonym: "formaldehyde ethyl dithiohemiacetal" RELATED [ChEBI:] synonym: "InChI=1/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VRQFYSHDLYCPRC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:1731145 "Beilstein Registry Number" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:47908 ! alkanethiol [Term] id: CHEBI:38830 name: 1-benzofurans is_a: CHEBI:35259 ! benzofurans [Term] id: CHEBI:38831 name: 2-benzofurans is_a: CHEBI:35259 ! benzofurans [Term] id: CHEBI:38832 name: phosphamidon def: "An organophosphate nematicide that has formula C10H19ClNO5P." [] synonym: "2-Chloro-2-dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "2-chloro-3-(diethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-3-dimethoxyphosphinoyloxy-N,N-diethylbut-2-enamide" RELATED [ChemIDplus:] synonym: "C10H19ClNO5P" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RGCLLPNLLBQHPF-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O,O-Dimethyl O-(2-chloro-2-(N,N-diethylcarbamoyl)-1-methylvinyl) phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoric acid, 2-chloro-3-(diethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus:] xref: Beilstein:1801739 "Beilstein Registry Number" xref: ChemIDplus:13171-21-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13171-21-6 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:37562 ! trialkyl phosphate is_a: CHEBI:39094 ! organophosphate nematicide relationship: has_functional_parent CHEBI:38839 ! N,N-diethyl-3-hydroxybut-2-enamide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38833 name: decanamide def: "A fatty amide that has formula C10H21NO." [] synonym: "C10H21NO" RELATED FORMULA [ChEBI:] synonym: "capramide" RELATED [NIST Chemistry WebBook:] synonym: "CCCCCCCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "decan-1-amide" RELATED [ChemIDplus:] synonym: "decanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "decanoic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "decylamide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TUTWLYPCGCUWQI-QMLCPYSLCO" RELATED InChIKey [ChEBI:] synonym: "n-decanamide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:906917 "Beilstein Registry Number" xref: ChemIDplus:2319-29-1 "CAS Registry Number" xref: Gmelin:794490 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2319-29-1 "CAS Registry Number" is_a: CHEBI:29348 ! fatty amide relationship: has_functional_parent CHEBI:30813 ! decanoic acid [Term] id: CHEBI:38834 name: benzofurochromene synonym: "benzofurochromenes" RELATED [ChEBI:] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:38835 name: xanthenes is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:39203 ! dibenzopyran [Term] id: CHEBI:38836 name: 1-benzothiophenes is_a: CHEBI:38767 ! benzothiophenes [Term] id: CHEBI:38837 name: 2-benzothiophenes is_a: CHEBI:38767 ! benzothiophenes [Term] id: CHEBI:38839 name: N,N-diethyl-3-hydroxybut-2-enamide def: "A monocarboxylic acid amide that has formula C8H15NO2." [] synonym: "[H]C(=C(C)O)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "C8H15NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HFULVRQKWHMTMH-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "N,N-diethyl-3-hydroxybut-2-enamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3048481 "Beilstein Registry Number" is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:3884 name: corilagin def: "An ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core." [] synonym: "(beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-d-glucose)" RELATED [ChEBI:] synonym: "1-O-galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "3-O,6-O-[carbonyl(4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-diyl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H22O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "Corilagin" EXACT [KEGG COMPOUND:] synonym: "gallotannin" RELATED [ChEBI:] synonym: "InChI=1/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUSDEZXZIZRFGC-XIGLUPEJBM" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:76352 "Beilstein Registry Number" xref: ChemIDplus:23094-69-1 "CAS Registry Number" xref: CiteXplore:18486919 "PubMed citation" xref: KEGG COMPOUND:23094-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C10219 "KEGG COMPOUND" is_a: CHEBI:23909 ! ellagitannin relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:38840 name: 2-(perfluorohexyl)ethyl dimorpholinophosphinate def: "A phosphinamidate that has formula C16H20F13O4N2P." [] synonym: "(2-(F-Hexyl)ethyl) dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20F13O4N2P" RELATED FORMULA [ChEBI:] synonym: "F6H2DMP" RELATED [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYWNYBRHKQPGRM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester" RELATED [ChemIDplus:] xref: Beilstein:4833103 "Beilstein Registry Number" xref: ChemIDplus:134051-89-1 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:39407 ! phosphinamidate relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:38841 name: 2-(perfluorooctyl)ethyl dimorpholinophosphinate def: "A phosphinamidate that has formula C18H20F17N2O4P." [] synonym: "(2-(F-Octyl)ethyl)dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [ChEBI:] synonym: "C18H20F17N2O4P" RELATED FORMULA [ChemIDplus:] synonym: "F8H2DMP" RELATED [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HAEOSTPXSODLJY-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester" RELATED [ChemIDplus:] xref: Beilstein:4835274 "Beilstein Registry Number" xref: ChemIDplus:134051-90-4 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:39407 ! phosphinamidate relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:38842 name: (hydroxyimino)(phenyl)acetonitrile def: "A ketoxime that has formula C8H6N2O." [] synonym: "(hydroxyimino)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(Hydroxyimino)phenylacetonitrile" RELATED [ChemIDplus:] synonym: "alpha-(hydroxyimino)benzeneacetonitrile" RELATED [ChemIDplus:] synonym: "C8H6N2O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=MJCQFBKIFDVTTR-NTMALXAHBE" RELATED InChIKey [ChEBI:] synonym: "O\\N=C(\\C#N)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2690170 "Beilstein Registry Number" xref: ChemIDplus:825-52-5 "CAS Registry Number" is_a: CHEBI:24983 ! ketoxime relationship: has_functional_parent CHEBI:38472 ! acetonitrile [Term] id: CHEBI:38843 name: pirimiphos-methyl def: "An organothiophosphate insecticide that has formula C11H20N3O3PS." [] synonym: "C11H20N3O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHOQHJPRIBSPCY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "Pirimifosmethyl" RELATED [ChemIDplus:] synonym: "Pirimiphos methyl" RELATED [NIST Chemistry WebBook:] synonym: "Pyrimiphos methyl" RELATED [ChemIDplus:] xref: Beilstein:755726 "Beilstein Registry Number" xref: ChemIDplus:29232-93-7 "CAS Registry Number" xref: NIST Chemistry WebBook:29232-93-7 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:38844 ! 2-diethylamino-6-methylpyrimidin-4(1H)-one relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38844 name: 2-diethylamino-6-methylpyrimidin-4(1H)-one def: "A pyrimidone that has formula C9H15N3O." [] synonym: "2-(Diethylamino)-6-methyl-1H-pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "2-(diethylamino)-6-methylpyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N3O" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1nc(=O)cc(C)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQCPECCCWDWTJJ-KZFATGLACR" RELATED InChIKey [ChEBI:] xref: Beilstein:642602 "Beilstein Registry Number" xref: ChemIDplus:42487-72-9 "CAS Registry Number" is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:38845 name: profenofos def: "An organophosphate insecticide that has formula C11H15BrClO3PS." [] synonym: "C11H15BrClO3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl" RELATED SMILES [ChEBI:] synonym: "Curacron" RELATED [ChemIDplus:] synonym: "InChI=1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QYMMJNLHFKGANY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester" RELATED [ChemIDplus:] xref: Beilstein:2150258 "Beilstein Registry Number" xref: ChemIDplus:41198-08-7 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38852 ! 4-bromo-2-chlorophenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38846 name: phenoxyacetate def: "A monocarboxylic acid anion that has formula C8H7O3." [] synonym: "[O-]C(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPDWSOZIOUXRV-QAWVUHKJCP" RELATED InChIKey [ChEBI:] synonym: "phenoxyacetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3905583 "Beilstein Registry Number" xref: Gmelin:328350 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:8075 ! phenoxyacetic acid [Term] id: CHEBI:38847 name: perfluoroheptane def: "A fluorocarbon that has formula C7F16." [] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane" RELATED [NIST Chemistry WebBook:] synonym: "C7F16" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexadecafluoroheptane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23" RELATED InChI [ChEBI:] synonym: "InChIKey=LGUZHRODIJCVOC-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "perfluoro-n-heptane" RELATED [NIST Chemistry WebBook:] synonym: "perfluoroheptane" EXACT [ChemIDplus:] xref: ChemIDplus:1716335 "Beilstein Registry Number" xref: ChemIDplus:335-57-9 "CAS Registry Number" xref: Gmelin:275957 "Gmelin Registry Number" xref: NIST Chemistry WebBook:335-57-9 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:43098 ! heptane [Term] id: CHEBI:38848 name: perfluorodecalin def: "A fluorocarbon that has formula C10F18." [] synonym: "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C10F18" RELATED FORMULA [ChEBI:] synonym: "decahydrooctadecafluoronaphthalene" RELATED [ChemIDplus:] synonym: "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "FDC" RELATED [ChEBI:] synonym: "InChI=1/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16" RELATED InChI [ChEBI:] synonym: "InChIKey=UWEYRJFJVCLAGH-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "octadecafluorodecahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecafluorodecaline" RELATED [NIST Chemistry WebBook:] synonym: "Perflunafene" RELATED [ChemIDplus:] synonym: "perfluorodecalin" EXACT [ChemIDplus:] xref: ChemIDplus:2067113 "Beilstein Registry Number" xref: ChemIDplus:306-94-5 "CAS Registry Number" xref: Gmelin:1438536 "Gmelin Registry Number" xref: NIST Chemistry WebBook:306-94-5 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:38853 ! decalin relationship: has_role CHEBI:38849 ! blood substitute [Term] id: CHEBI:38849 name: blood substitute def: "A substance that can carry oxygen to and carbon dioxide away from the tissues when introduced into the blood stream. Blood substitutes are used to replace hemoglobin in severe hemorrhage and also to perfuse isolated organs." [] synonym: "artificial blood" RELATED [ChEBI:] synonym: "blood substitutes" RELATED [ChEBI:] synonym: "oxygen carrier" RELATED [ChEBI:] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:38850 name: perfluorotripropylamine def: "An organofluorine compound that has formula C9F21N." [] synonym: "1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9F21N" RELATED FORMULA [ChemIDplus:] synonym: "F-tripropylamine" RELATED [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "FTPA" RELATED [ChEBI:] synonym: "heneicosafluorotripropylamine" RELATED [NIST Chemistry WebBook:] synonym: "heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine" RELATED [ChemIDplus:] synonym: "InChI=1/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24" RELATED InChI [ChEBI:] synonym: "InChIKey=JAJLKEVKNDUJBG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Perfluamine" RELATED [ChemIDplus:] synonym: "perfluorotripropylamine" EXACT [ChemIDplus:] xref: Beilstein:1813843 "Beilstein Registry Number" xref: ChemIDplus:338-83-0 "CAS Registry Number" xref: Gmelin:586100 "Gmelin Registry Number" xref: NIST Chemistry WebBook:338-83-0 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:38880 ! tripropylamine relationship: has_role CHEBI:38849 ! blood substitute [Term] id: CHEBI:38851 name: perfluorodecane def: "A fluorocarbon that has formula C10F22." [] synonym: "C10F22" RELATED FORMULA [ChEBI:] synonym: "docosafluorodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32" RELATED InChI [ChEBI:] synonym: "InChIKey=BPHQIXJDBIHMLT-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "perfluorodecane" EXACT [ChemIDplus:] xref: ChemIDplus:1810507 "Beilstein Registry Number" xref: ChemIDplus:307-45-9 "CAS Registry Number" xref: NIST Chemistry WebBook:307-45-9 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:41808 ! decane [Term] id: CHEBI:38852 name: 4-bromo-2-chlorophenol def: "A halophenol that has formula C6H4BrClO." [] synonym: "2-Chloro-4-bromophenol" RELATED [NIST Chemistry WebBook:] synonym: "4-bromo-2-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4BrClO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIBJPUXLAKVICD-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Br)cc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:2042867 "Beilstein Registry Number" xref: ChemIDplus:3964-56-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3964-56-5 "CAS Registry Number" is_a: CHEBI:38856 ! halophenol [Term] id: CHEBI:38853 name: decalin def: "An ortho-fused bicyclic hydrocarbon that has formula C10H18." [] synonym: "bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "C1CCC2CCCCC2C1" RELATED SMILES [ChEBI:] synonym: "decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Decahydronaphthalin" RELATED [ChEBI:] synonym: "decalin" EXACT [ChemIDplus:] synonym: "Dekahydronaphthalin" RELATED [ChEBI:] synonym: "Dekalin" RELATED [ChemIDplus:] synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNBZCPXTIHJBJL-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Naphthan" RELATED [NIST Chemistry WebBook:] synonym: "naphthane" RELATED [NIST Chemistry WebBook:] synonym: "perhydronaphthalene" RELATED [ChemIDplus:] xref: Beilstein:878165 "Beilstein Registry Number" xref: ChemIDplus:91-17-8 "CAS Registry Number" xref: Gmelin:185147 "Gmelin Registry Number" xref: NIST Chemistry WebBook:91-17-8 "CAS Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon [Term] id: CHEBI:38854 name: perfluorotributylamine def: "An organofluorine compound that has formula C12F27N." [] synonym: "1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(nonafluorobutyl)butan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12F27N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "FTBA" RELATED [ChEBI:] synonym: "Heptacosafluorotributylamine" RELATED [ChemIDplus:] synonym: "InChI=1/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33" RELATED InChI [ChEBI:] synonym: "InChIKey=RVZRBWKZFJCCIB-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "N,N,N-Tris(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "Tris(nonafluorobutyl)amine" RELATED [ChemIDplus:] synonym: "Tris(perfluorobutyl)amine" RELATED [ChemIDplus:] xref: Beilstein:1813883 "Beilstein Registry Number" xref: ChemIDplus:311-89-7 "CAS Registry Number" xref: NIST Chemistry WebBook:311-89-7 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:38905 ! tributylamine [Term] id: CHEBI:38855 name: 3-chlorophenol alt_id: CHEBI:158988 alt_id: CHEBI:30397 alt_id: CHEBI:34330 alt_id: CHEBI:49405 def: "A monochlorophenol that has formula C6H5ClO." [] synonym: "3-CHLOROPHENOL" EXACT [PDBeChem:] synonym: "3-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HORNXRXVQWOLPJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "m-chlorophenol" RELATED [ChEBI:] synonym: "Oc1cccc(Cl)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1634401 "Beilstein Registry Number" xref: ChemIDplus:108-43-0 "CAS Registry Number" xref: Gmelin:2880 "Gmelin Registry Number" xref: KEGG COMPOUND:108-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C14270 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-43-0 "CAS Registry Number" xref: PDBeChem:3CH "PDBeChem" is_a: CHEBI:38857 ! monochlorophenol [Term] id: CHEBI:38856 name: halophenol synonym: "halophenol" EXACT [ChEBI:] synonym: "halophenols" RELATED [ChEBI:] is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:38857 name: monochlorophenol synonym: "C6H5ClO" RELATED FORMULA [ChEBI:] synonym: "chlorophenol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23150 ! chlorophenol [Term] id: CHEBI:38858 name: propaphos def: "A dialkyl aryl phosphate that has formula C13H21O4PS." [] synonym: "4-(methylsulfanyl)phenyl dipropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylthiophenyl dipropyl phosphate" RELATED [ChemIDplus:] synonym: "C13H21O4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCOP(=O)(OCCC)Oc1ccc(SC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PWYIUEFFPNVCMW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:2990614 "Beilstein Registry Number" xref: ChemIDplus:7292-16-2 "CAS Registry Number" is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:38861 ! dialkyl aryl phosphate relationship: has_functional_parent CHEBI:38862 ! 4-(methylsulfanyl)phenol relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38859 name: perfluoro-N-methyldecahydroisoquinoline def: "An organofluorine compound that has formula C10F19N." [] synonym: "1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)decahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluorodecahydro-2-(trifluoromethyl)isoquinoline" RELATED [ChemIDplus:] synonym: "C10F19N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)N1C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "FMIQ" RELATED [ChEBI:] synonym: "InChI=1/C10F19N/c11-1-2(12,4(15,16)7(21,22)6(19,20)3(1,13)14)8(23,24)30(10(27,28)29)9(25,26)5(1,17)18" RELATED InChI [ChEBI:] synonym: "InChIKey=MRQNKLRMROXHTI-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Perfluoro-fmiq" RELATED [ChemIDplus:] xref: Beilstein:6016981 "Beilstein Registry Number" xref: ChemIDplus:86714-34-3 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_parent_hydride CHEBI:16092 ! isoquinoline relationship: has_role CHEBI:38849 ! blood substitute [Term] id: CHEBI:38860 name: cis-decalin def: "A decalin that has formula C10H18." [] synonym: "(4as,8as)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1([H])CCCC2" RELATED SMILES [ChEBI:] synonym: "c-decahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "c-decalin" RELATED [NIST Chemistry WebBook:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "cis-bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "cis-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-decalin" EXACT [ChemIDplus:] synonym: "cis-perhydronaphthalene" RELATED [ChemIDplus:] synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=NNBZCPXTIHJBJL-AOOOYVTPBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1900822 "Beilstein Registry Number" xref: Beilstein:6473987 "Beilstein Registry Number" xref: ChemIDplus:493-01-6 "CAS Registry Number" xref: Gmelin:1043060 "Gmelin Registry Number" xref: NIST Chemistry WebBook:493-01-6 "CAS Registry Number" is_a: CHEBI:38853 ! decalin [Term] id: CHEBI:38861 name: dialkyl aryl phosphate synonym: "dialkyl aryl phosphate" EXACT [ChEBI:] synonym: "dialkyl aryl phosphates" RELATED [ChEBI:] is_a: CHEBI:25703 ! organic phosphate [Term] id: CHEBI:38862 name: 4-(methylsulfanyl)phenol def: "An aryl sulfide that has formula C7H8OS." [] synonym: "4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Methylthio)phenol" RELATED [ChemIDplus:] synonym: "4-Hydroxyphenyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "4-Methylmercaptophenol" RELATED [ChemIDplus:] synonym: "C7H8OS" RELATED FORMULA [ChemIDplus:] synonym: "CSc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QASBCTGZKABPKX-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "p-(Methylthio)phenol" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxythioanisole" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2041507 "Beilstein Registry Number" xref: ChemIDplus:1073-72-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1073-72-9 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:35683 ! aryl sulfide [Term] id: CHEBI:38863 name: trans-decalin def: "A decalin that has formula C10H18." [] synonym: "(4ar,8ar)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@@]1([H])CCCC2" RELATED SMILES [ChEBI:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-" RELATED InChI [ChEBI:] synonym: "InChIKey=NNBZCPXTIHJBJL-MGCOHNPYBN" RELATED InChIKey [ChEBI:] synonym: "t-decalin" RELATED [NIST Chemistry WebBook:] synonym: "trans-bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "trans-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-perhydronaphthalene" RELATED [ChemIDplus:] xref: Beilstein:2036251 "Beilstein Registry Number" xref: Beilstein:6473986 "Beilstein Registry Number" xref: ChemIDplus:493-02-7 "CAS Registry Number" xref: NIST Chemistry WebBook:493-02-7 "CAS Registry Number" is_a: CHEBI:38853 ! decalin [Term] id: CHEBI:38864 name: propetamphos def: "A phosphoramidate ester that has formula C10H20NO4PS." [] synonym: "(E)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "C10H20NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCNP(=S)(OC)O\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZNDWPRGXNILMS-WFNGWFDYDT" RELATED InChIKey [ChEBI:] synonym: "O-methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate" RELATED [ChEBI:] synonym: "propan-2-yl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1979853 "Beilstein Registry Number" xref: ChemIDplus:31218-83-4 "CAS Registry Number" is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:27577 ! phosphoramidate ester relationship: has_functional_parent CHEBI:38868 ! isopropyl 3-hydroxybut-2-enoate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38865 name: perfluoro-N-(4-methylcyclohexyl)piperidine def: "An organofluorine compound that has formula C12F23N." [] synonym: "1-[1,2,2,3,3,4,5,5,6,6-decafluoro-4-(trifluoromethyl)cyclohexyl]-2,2,3,3,4,4,5,5,6,6-decafluoropiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12F23N" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "FMCP" RELATED [ChEBI:] synonym: "InChI=1/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35" RELATED InChI [ChEBI:] synonym: "InChIKey=WDWGWHKCNGASHA-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "MCPPF" RELATED [ChemIDplus:] synonym: "Methylcyclohexyl piperidine perfluoride" RELATED [ChemIDplus:] xref: Beilstein:3578928 "Beilstein Registry Number" xref: ChemIDplus:86630-50-4 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:38897 ! N-cyclohexylpiperidine relationship: has_role CHEBI:38849 ! blood substitute [Term] id: CHEBI:38866 name: tetrafluoroethene def: "A fluorocarbon that has formula C2F4." [] synonym: "1,1,2,2-tetrafluoroethylene" RELATED [ChemIDplus:] synonym: "C2F4" RELATED [IUPAC:] synonym: "C2F4" RELATED FORMULA [ChEBI:] synonym: "F2C=CF2" RELATED [IUPAC:] synonym: "FC(F)=C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2F4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] synonym: "InChIKey=BFKJFAAPBSQJPD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Perfluoraethylen" RELATED [ChEBI:] synonym: "perfluoroethene" RELATED [NIST Chemistry WebBook:] synonym: "perfluoroethylene" RELATED [ChemIDplus:] synonym: "Tetrafluoraethen" RELATED [ChEBI:] synonym: "Tetrafluoraethylen" RELATED [ChEBI:] synonym: "tetrafluoroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroethylene" RELATED [ChemIDplus:] synonym: "TFE" RELATED [ChemIDplus:] xref: Beilstein:1098492 "Beilstein Registry Number" xref: Beilstein:1740275 "Beilstein Registry Number" xref: ChemIDplus:116-14-3 "CAS Registry Number" xref: Gmelin:25997 "Gmelin Registry Number" xref: NIST Chemistry WebBook:116-14-3 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon [Term] id: CHEBI:38867 name: anaesthetic def: "Substance which produces loss of feeling or sensation." [] synonym: "anaesthetic" EXACT IUPAC_NAME [IUPAC:] synonym: "anaesthetics" RELATED [ChEBI:] synonym: "Anaesthetika" RELATED [ChEBI:] synonym: "Anaesthetikum" RELATED [ChEBI:] synonym: "anesthetic agent" RELATED [ChEBI:] synonym: "anesthetic drug" RELATED [ChEBI:] synonym: "anesthetics" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:38868 name: isopropyl 3-hydroxybut-2-enoate def: "A carboxylic ester that has formula C7H12O3." [] synonym: "C7H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)OC(=O)C=C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNFAKZVVPSSMDA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "propan-2-yl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6122750 "Beilstein Registry Number" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17824 ! propan-2-ol relationship: has_functional_parent CHEBI:38871 ! 3-hydroxybut-2-enoic acid [Term] id: CHEBI:38869 name: general anaesthetic def: "Substance that produces loss of consciousness." [] synonym: "Allgemeinanaesthetika" RELATED [ChEBI:] synonym: "Allgemeinanaesthetikum" RELATED [ChEBI:] synonym: "general anaesthetic" EXACT IUPAC_NAME [IUPAC:] synonym: "general anaesthetics" RELATED [ChEBI:] synonym: "general anesthetics" RELATED [ChEBI:] is_a: CHEBI:38867 ! anaesthetic [Term] id: CHEBI:38870 name: inhalation anaesthetic synonym: "anesthetic gases" RELATED [ChEBI:] synonym: "inhalation anesthetics" RELATED [ChEBI:] synonym: "Inhalationsanaesthetika" RELATED [ChEBI:] synonym: "Inhalationsanaesthetikum" RELATED [ChEBI:] synonym: "Inhalationsnarkotika" RELATED [ChEBI:] synonym: "Inhalationsnarkotikum" RELATED [ChEBI:] is_a: CHEBI:38869 ! general anaesthetic [Term] id: CHEBI:38871 name: 3-hydroxybut-2-enoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C4H6O3." [] synonym: "3-hydroxybut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=NVPCGXUWUBHZBD-BRMMOCHJCE" RELATED InChIKey [ChEBI:] xref: Beilstein:4653987 "Beilstein Registry Number" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid [Term] id: CHEBI:38872 name: 1,8-dichloro-perfluorooctane def: "An organofluorine compound that has formula C8Cl2F16." [] synonym: "1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8Cl2F16" RELATED FORMULA [ChEBI:] synonym: "FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26" RELATED InChI [ChEBI:] synonym: "InChIKey=GFQXWORJCNTDPU-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "PFDCO" RELATED [ChEBI:] xref: Beilstein:2483941 "Beilstein Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_parent_hydride CHEBI:17590 ! octane relationship: has_role CHEBI:38849 ! blood substitute [Term] id: CHEBI:38873 name: prothiofos synonym: "C11H15Cl2O2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "Dichlorpropaphos" RELATED [ChemIDplus:] synonym: "InChI=1/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FITIWKDOCAUBQD-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl dithiophosphate" RELATED [IUPAC:] synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl phosphorodithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "Prothiophos" RELATED [ChemIDplus:] synonym: "Tokuthion" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1998314 "Beilstein Registry Number" xref: ChemIDplus:34643-46-4 "CAS Registry Number" xref: NIST Chemistry WebBook:34643-46-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16738 ! 2,4-dichlorophenol relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38874 name: (R)-desflurane def: "A desflurane that has formula C3H2F6O." [] synonym: "(2R)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2F6O" RELATED FORMULA [ChEBI:] synonym: "difluoromethyl (1R)-1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "FC(F)O[C@H](F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPYMFVXJLLWWEU-SFOWXEAEBY" RELATED InChIKey [ChEBI:] xref: Beilstein:6367676 "Beilstein Registry Number" is_a: CHEBI:4445 ! desflurane relationship: is_enantiomer_of CHEBI:38875 ! (S)-desflurane [Term] id: CHEBI:38875 name: (S)-desflurane def: "A desflurane that has formula C3H2F6O." [] synonym: "(2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2F6O" RELATED FORMULA [ChEBI:] synonym: "difluoromethyl (1S)-1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "FC(F)O[C@@H](F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPYMFVXJLLWWEU-PVQJCKRUBA" RELATED InChIKey [ChEBI:] xref: Beilstein:6367675 "Beilstein Registry Number" is_a: CHEBI:4445 ! desflurane relationship: is_enantiomer_of CHEBI:38874 ! (R)-desflurane [Term] id: CHEBI:38876 name: pyraclofos def: "An organochlorine insecticide that has formula C14H18ClN2O3PS." [] synonym: "Boltage" RELATED [ChemIDplus:] synonym: "C14H18ClN2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGVXILFMXYDRS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O-(1-(4-chlorophenyl)-1H-pyrazol-4-yl) O-ethyl S-propyl ester" RELATED [ChemIDplus:] synonym: "Voltage" RELATED [ChemIDplus:] xref: Beilstein:8702515 "Beilstein Registry Number" xref: ChemIDplus:89784-60-1 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38877 name: intravenous anaesthetic synonym: "i.v.-Anaesthetika" RELATED [ChEBI:] synonym: "i.v.-Anaesthetikum" RELATED [ChEBI:] synonym: "intravenous anesthetics" RELATED [ChEBI:] is_a: CHEBI:38869 ! general anaesthetic [Term] id: CHEBI:38878 name: 1-(4-chlorophenyl)-1H-pyrazol-4-ol def: "An aromatic alcohol that has formula C9H7ClN2O." [] synonym: "1-(4-chlorophenyl)-1H-pyrazol-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7ClN2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MJMACUIRWXDBHT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Oc1cnn(c1)-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:146695 "Beilstein Registry Number" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:33854 ! aromatic alcohol is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:38879 name: 1-phenylpyrazole alt_id: CHEBI:234122 def: "A pyrazole that has formula C9H8N2." [] synonym: "1-phenyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc(cc1)-n1cccn1" RELATED SMILES [ChEBI:] synonym: "C9H8N2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WITMXBRCQWOZPX-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:2594 "Beilstein Registry Number" xref: ChemIDplus:1126-00-7 "CAS Registry Number" is_a: CHEBI:26410 ! pyrazoles [Term] id: CHEBI:38880 name: tripropylamine def: "A tertiary amine that has formula C9H21N." [] synonym: "(n-C3H7)3N" RELATED [NIST Chemistry WebBook:] synonym: "C9H21N" RELATED FORMULA [ChEBI:] synonym: "CCCN(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFTHZRPMJXBUME-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N,N-dipropyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dipropylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "NPr3" RELATED [ChEBI:] synonym: "propyldi-n-propylamine" RELATED [ChemIDplus:] synonym: "tri-n-propylamine" RELATED [ChemIDplus:] synonym: "tripropylamine" EXACT [ChemIDplus:] xref: Beilstein:1098331 "Beilstein Registry Number" xref: ChemIDplus:102-69-2 "CAS Registry Number" xref: Gmelin:101540 "Gmelin Registry Number" xref: NIST Chemistry WebBook:102-69-2 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:38881 name: pyridaphenthion def: "A pyridazinone that has formula C14H17N2O4PS." [] synonym: "C14H17N2O4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJSOEPQXUCJSA-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester" RELATED [NIST Chemistry WebBook:] xref: Beilstein:302741 "Beilstein Registry Number" xref: ChemIDplus:119-12-0 "CAS Registry Number" xref: NIST Chemistry WebBook:119-12-0 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38885 ! 6-hydroxy-2-phenylpyridazin-3-one relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38884 name: diphenylmethane def: "A diarylmethane that has formula C13H12." [] synonym: "(phenylmethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-dimethylenebis(benzene)" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-methylenebisbenzene" RELATED [ChemIDplus:] synonym: "1,1'-methylenedibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-phenyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "benzylbenzene" RELATED [ChemIDplus:] synonym: "C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C13H12" RELATED FORMULA [ChEBI:] synonym: "Diphenylmethan" RELATED [ChEBI:] synonym: "diphenylmethane" EXACT [NIST Chemistry WebBook:] synonym: "ditan" RELATED [ChemIDplus:] synonym: "InChI=1/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CZZYITDELCSZES-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:1904982 "Beilstein Registry Number" xref: ChemIDplus:101-81-5 "CAS Registry Number" xref: Gmelin:27805 "Gmelin Registry Number" xref: NIST Chemistry WebBook:101-81-5 "CAS Registry Number" is_a: CHEBI:51614 ! diarylmethane [Term] id: CHEBI:38885 name: 6-hydroxy-2-phenylpyridazin-3-one def: "A pyridazinone that has formula C10H8N2O2." [] synonym: "6-hydroxy-2-phenylpyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJEBAQNNTMWJJI-NDKGDYFDCH" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(=O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:744349 "Beilstein Registry Number" is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:36588 ! cyclic pseudoketone [Term] id: CHEBI:38886 name: 1-phenyl-1,6-dihydropyridazine def: "A pyridazine that has formula C10H10O2." [] synonym: "1-phenyl-1,6-dihydropyridazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=NN1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUKIGZSYYBJVGP-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:509800 "Beilstein Registry Number" is_a: CHEBI:37921 ! pyridazines [Term] id: CHEBI:38887 name: pyridalyl def: "An organofluorine insecticide that has formula C18H14Cl4F3NO3." [] synonym: "2-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-5-(trifluoromethyl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14Cl4F3NO3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AEHJMNVBLRLZKK-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "pyridalyl" EXACT [ChemIDplus:] xref: ChemIDplus:179101-81-6 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:38804 ! organofluorine insecticide [Term] id: CHEBI:38888 name: borax def: "A hydrate that has formula B4H20Na2O17." [] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "B4H20Na2O17" RELATED FORMULA [ChEBI:] synonym: "borax" EXACT [ChemIDplus:] synonym: "disodium tetraborate decahydrate" RELATED [ChemIDplus:] synonym: "InChI=1/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q-2;2*+1;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OQSOCUIYOAGFKW-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Jaikin" RELATED [ChemIDplus:] synonym: "Na2[B4O5(OH)4].8H2O" RELATED [IUPAC:] synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium borate decahydrate" RELATED [ChemIDplus:] synonym: "sodium tetraborate decahydrate" RELATED [ChemIDplus:] xref: ChemIDplus:1303-96-4 "CAS Registry Number" xref: Gmelin:48074 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:38892 ! disodium tetraborate [Term] id: CHEBI:38889 name: tetraborate(2-) def: "A boron oxoanion that has formula B4H4O9." [] synonym: "1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "[B4O5(OH)4](2-)" RELATED [ChEBI:] synonym: "[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "B4H4O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/B4H4O9/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3/h5-8H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SNWLUPCUVMABOY-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:306362 "Gmelin Registry Number" is_a: CHEBI:33619 ! boron oxoanion [Term] id: CHEBI:38890 name: quinoxalin-2-ol synonym: "InChI=1/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FFRYUAVNPBUEIC-WXRBYKJCCM" RELATED InChIKey [ChEBI:] synonym: "Oc1cnc2ccccc2n1" RELATED SMILES [ChEBI:] is_a: CHEBI:38891 ! hydroxyquinoxaline relationship: has_functional_parent CHEBI:36616 ! quinoxaline [Term] id: CHEBI:38891 name: hydroxyquinoxaline synonym: "hydroxyquinoxaline" EXACT [ChEBI:] synonym: "hydroxyquinoxalines" RELATED [ChEBI:] is_a: CHEBI:38771 ! quinoxalines [Term] id: CHEBI:38892 name: disodium tetraborate def: "An inorganic sodium salt that has formula B4H4Na2O9." [] synonym: "[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "anhydrous borax" RELATED [NIST Chemistry WebBook:] synonym: "B4H4Na2O9" RELATED FORMULA [ChEBI:] synonym: "disodium tetraborate" EXACT [ChemIDplus:] synonym: "disodium tetraborate, anhydrous" RELATED [ChemIDplus:] synonym: "InChI=1/B4H4O9.2Na/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;/h5-8H;;/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVSJLTMNAQBTPE-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium borate anhydrous" RELATED [ChemIDplus:] synonym: "sodium tetraborate" RELATED [ChemIDplus:] xref: ChemIDplus:1330-43-4 "CAS Registry Number" xref: Gmelin:23561 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1330-43-4 "CAS Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:38889 ! tetraborate(2-) [Term] id: CHEBI:38893 name: 2,3,5-trimethylphenyl methylcarbamate synonym: "CNC(=O)Oc1cc(C)cc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NYOKZHDTNBDPOB-XWKXFZRBCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38570 ! 2,3,5-trimethylphenol [Term] id: CHEBI:38894 name: 3,4,5-trimethylphenyl methylcarbamate synonym: "CNC(=O)Oc1cc(C)c(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUQAUAIUNJIIEP-XWKXFZRBCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:23003 ! carbamate ester [Term] id: CHEBI:38895 name: cyanotriphenylborate(1-) def: "A tetraorganoborate ion that has formula C19H15BN." [] synonym: "(cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:] synonym: "C19H15BN" RELATED FORMULA [ChEBI:] synonym: "cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H15BN/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HYJITQQQMJSBOL-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3910397 "Beilstein Registry Number" xref: Gmelin:53607 "Gmelin Registry Number" is_a: CHEBI:50977 ! tetraorganoborate ion [Term] id: CHEBI:38897 name: N-cyclohexylpiperidine def: "A piperidine that has formula C11H21N." [] synonym: "1-cyclohexylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyclohexylpiperidine" RELATED [ChemIDplus:] synonym: "1-Piperidinocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "C11H21N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "Cyclohexylpiperidine" RELATED [ChemIDplus:] synonym: "InChI=1/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSSKLTAHHALFRW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:105594 "Beilstein Registry Number" xref: ChemIDplus:3319-01-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3319-01-5 "CAS Registry Number" is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:38898 name: 4-(dimethylamino)benzenediazonium def: "An aromatic diazonium ion that has formula C8H10N3." [] synonym: "4-(dimethylamino)benzenediazonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOXBCYIWIODTKI-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:1841931 "Beilstein Registry Number" xref: Gmelin:328707 "Gmelin Registry Number" is_a: CHEBI:53507 ! aromatic diazonium ion [Term] id: CHEBI:38899 name: tetrafluoroborate(1-) def: "A boron fluoride that has formula BF4." [] synonym: "[BF4](-)" RELATED [MolBase:] synonym: "BF4" RELATED FORMULA [ChEBI:] synonym: "BF4(-)" RELATED [IUPAC:] synonym: "F[B-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/BF4/c2-1(3,4)5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODGCEQLVLXJUCC-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "tetrafluoridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoborate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroborate" RELATED [ChemIDplus:] xref: ChemIDplus:14874-70-5 "CAS Registry Number" xref: Gmelin:2033 "Gmelin Registry Number" xref: MolBase:850 "MolBase" xref: NIST Chemistry WebBook:14874-70-5 "CAS Registry Number" is_a: CHEBI:38901 ! boron fluoride relationship: has_parent_hydride CHEBI:30157 ! borohydride relationship: is_conjugate_base_of CHEBI:38902 ! tetrafluoroboric acid [Term] id: CHEBI:38900 name: boron halide is_a: CHEBI:22916 ! boron molecular entity [Term] id: CHEBI:38901 name: boron fluoride is_a: CHEBI:38900 ! boron halide [Term] id: CHEBI:38902 name: tetrafluoroboric acid def: "A boron fluoride that has formula BHF4." [] synonym: "[H+].F[B-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "BHF4" RELATED FORMULA [ChEBI:] synonym: "borofluoric acid" RELATED [ChemIDplus:] synonym: "fluoboric acid" RELATED [ChemIDplus:] synonym: "fluoroboric acid" RELATED [ChemIDplus:] synonym: "HBF4" RELATED [IUPAC:] synonym: "hydrogen tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tetrafluoroborate" RELATED [ChemIDplus:] synonym: "hydrogen tetrafluoroborate(1-)" RELATED [ChemIDplus:] synonym: "InChI=1/BF4/c2-1(3,4)5/q-1/p+1/fBF4.H/qm;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODGCEQLVLXJUCC-AGEZDUJICQ" RELATED InChIKey [ChEBI:] synonym: "tetrafluoroboric acid" EXACT [ChemIDplus:] xref: ChemIDplus:16872-11-0 "CAS Registry Number" xref: Gmelin:21702 "Gmelin Registry Number" is_a: CHEBI:38901 ! boron fluoride relationship: is_conjugate_acid_of CHEBI:38899 ! tetrafluoroborate(1-) [Term] id: CHEBI:38903 name: phenyl cyanate def: "A cyanate ester that has formula C7H5NO." [] synonym: "C7H5NO" RELATED FORMULA [ChEBI:] synonym: "cyanic acid, phenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWHFDTWZHFRTAB-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N#COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenyl cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylcyanat" RELATED [ChEBI:] synonym: "PhOCN" RELATED [ChEBI:] xref: Beilstein:507925 "Beilstein Registry Number" xref: ChemIDplus:1122-85-6 "CAS Registry Number" xref: Gmelin:602121 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1122-85-6 "CAS Registry Number" is_a: CHEBI:36832 ! cyanate ester [Term] id: CHEBI:38904 name: potassium cyanate def: "A cyanate salt that has formula CKNO." [] synonym: "[K]OC#N" RELATED SMILES [ChEBI:] synonym: "CKNO" RELATED FORMULA [ChEBI:] synonym: "cyanic acid, potassium salt" RELATED [ChemIDplus:] synonym: "InChI=1/CHNO.K/c2-1-3;/h3H;/q;+1/p-1/fCNO.K/h3h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GKKCIDNWFBPDBW-RBVIICIACF" RELATED InChIKey [ChEBI:] synonym: "Kaliumcyanat" RELATED [ChemIDplus:] synonym: "Kaliumzyanat" RELATED [ChEBI:] synonym: "KOCN" RELATED [IUPAC:] synonym: "potassium cyanate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3560091 "Beilstein Registry Number" xref: ChemIDplus:590-28-3 "CAS Registry Number" xref: Gmelin:21361 "Gmelin Registry Number" xref: Gmelin:971593 "Gmelin Registry Number" xref: NIST Chemistry WebBook:590-28-3 "CAS Registry Number" is_a: CHEBI:36831 ! cyanate salt relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:38905 name: tributylamine def: "A tertiary amine that has formula C12H27N." [] synonym: "C12H27N" RELATED FORMULA [ChemIDplus:] synonym: "CCCCN(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMFACGCPASFAPR-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "N,N-Dibutyl-1-butanamine" RELATED [ChemIDplus:] synonym: "N,N-dibutylbutan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Tri-n-butylamine" RELATED [ChemIDplus:] synonym: "Tris[N-butylamine]" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1698872 "Beilstein Registry Number" xref: ChemIDplus:102-82-9 "CAS Registry Number" xref: NIST Chemistry WebBook:102-82-9 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:38906 name: sodium cyanate def: "A cyanate salt that has formula CNNaO." [] synonym: "[Na]OC#N" RELATED SMILES [ChEBI:] synonym: "CNNaO" RELATED FORMULA [ChEBI:] synonym: "cyanic acid, sodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1/fCNO.Na/h3h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVCDLGYNFYZZOK-MHCWFZOQCA" RELATED InChIKey [ChEBI:] synonym: "NaOCN" RELATED [IUPAC:] synonym: "Natriumcyanat" RELATED [ChEBI:] synonym: "Natriumzyanat" RELATED [ChEBI:] synonym: "sodium cyanate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3655041 "Beilstein Registry Number" xref: ChemIDplus:917-61-3 "CAS Registry Number" xref: NIST Chemistry WebBook:917-61-3 "CAS Registry Number" is_a: CHEBI:36831 ! cyanate salt [Term] id: CHEBI:38907 name: methyl cyanate def: "A cyanate ester that has formula C2H3NO." [] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "COC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3NO/c1-4-2-3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JYQQWQJCEUMXQZ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "MeOCN" RELATED [IUPAC:] synonym: "methyl cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylcyanat" RELATED [ChEBI:] synonym: "methylcyanate" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1900736 "Beilstein Registry Number" xref: ChemIDplus:1768-34-9 "CAS Registry Number" xref: Gmelin:2431261 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1768-34-9 "CAS Registry Number" is_a: CHEBI:36832 ! cyanate ester [Term] id: CHEBI:38908 name: borate salts synonym: "borate salt" RELATED [ChEBI:] synonym: "Boratsalze" RELATED [ChEBI:] is_a: CHEBI:22910 ! borates [Term] id: CHEBI:38909 name: trisodium borate def: "A borate salt that has formula BNa3O3." [] synonym: "[Na+].[Na+].[Na+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "BNa3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/BO3.3Na/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BSVBQGMMJUBVOD-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Na3BO3" RELATED [IUPAC:] synonym: "Natriumborat" RELATED [ChEBI:] synonym: "sodium borate" RELATED [ChEBI:] synonym: "trisodium borate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:117865 "Gmelin Registry Number" is_a: CHEBI:38908 ! borate salts [Term] id: CHEBI:38910 name: trilithium borate def: "A borate salt that has formula BLi3O3." [] synonym: "[Li+].[Li+].[Li+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "BLi3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/BO3.3Li/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIUWBIIVUYSTCN-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Li3BO3" RELATED [IUPAC:] synonym: "lithium borate" RELATED [ChemIDplus:] synonym: "trilithium borate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1303-94-2 "CAS Registry Number" xref: Gmelin:98036 "Gmelin Registry Number" is_a: CHEBI:38908 ! borate salts [Term] id: CHEBI:38911 name: tripotassium borate def: "A borate salt that has formula BK3O3." [] synonym: "[K+].[K+].[K+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "BK3O3" RELATED FORMULA [ChEBI:] synonym: "boric acid, potassium salt" RELATED [ChemIDplus:] synonym: "InChI=1/BO3.3K/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUUHFRRPHJEEKV-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "K3BO3" RELATED [IUPAC:] synonym: "potassium borate" RELATED [ChemIDplus:] synonym: "tripotassium borate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:12712-38-8 "CAS Registry Number" xref: Gmelin:118954 "Gmelin Registry Number" is_a: CHEBI:38908 ! borate salts [Term] id: CHEBI:38912 name: Ro 31-8220 alt_id: CHEBI:100213 def: "An imidothiocarbamic ester that has formula C25H23N5O2S." [] synonym: "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate" RELATED [IUPAC:] synonym: "C25H23N5O2S" RELATED FORMULA [ChemIDplus:] synonym: "Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)/f/h26,28H,27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSXXEELGXBCYNQ-VLTFUZRDCR" RELATED InChIKey [ChEBI:] synonym: "Ro 31 8220" RELATED [ChemIDplus:] xref: Beilstein:5366323 "Beilstein Registry Number" xref: ChemIDplus:125314-64-9 "CAS Registry Number" is_a: CHEBI:24828 ! indoles is_a: CHEBI:38914 ! imidothiocarbamic ester is_a: CHEBI:55417 ! maleimides relationship: has_functional_parent CHEBI:16072 ! maleimide relationship: has_role CHEBI:37700 ! protein kinase C inhibitor [Term] id: CHEBI:38913 name: trimethyl borate def: "A borate ester that has formula C3H9BO3." [] synonym: "(MeO)3B" RELATED [NIST Chemistry WebBook:] synonym: "B(OCH3)3" RELATED [NIST Chemistry WebBook:] synonym: "B(OMe)3" RELATED [IUPAC:] synonym: "boric acid, trimethyl ester" RELATED [ChemIDplus:] synonym: "Borsaeuretrimethylester" RELATED [ChEBI:] synonym: "C3H9BO3" RELATED FORMULA [ChEBI:] synonym: "COB(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WRECIMRULFAWHA-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "trimethoxyborane" RELATED [NIST Chemistry WebBook:] synonym: "trimethoxyboron" RELATED [ChemIDplus:] synonym: "trimethyl borate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethylborat" RELATED [ChEBI:] xref: Beilstein:1697939 "Beilstein Registry Number" xref: ChemIDplus:121-43-7 "CAS Registry Number" xref: Gmelin:2551 "Gmelin Registry Number" xref: NIST Chemistry WebBook:121-43-7 "CAS Registry Number" is_a: CHEBI:38915 ! borate esters [Term] id: CHEBI:38914 name: imidothiocarbamic ester is_a: CHEBI:35701 ! ester [Term] id: CHEBI:38915 name: borate esters def: "Esters of boric acid." [] synonym: "borate ester" RELATED [ChEBI:] is_a: CHEBI:22910 ! borates [Term] id: CHEBI:38916 name: triethyl borate def: "A borate ester that has formula C6H15BO3." [] synonym: "B(OC2H5)3" RELATED [NIST Chemistry WebBook:] synonym: "B(OEt)3" RELATED [IUPAC:] synonym: "boric acid, triethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "boron triethoxide" RELATED [ChemIDplus:] synonym: "Borsaeuretriethylester" RELATED [ChEBI:] synonym: "C6H15BO3" RELATED FORMULA [ChEBI:] synonym: "CCOB(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AJSTXXYNEIHPMD-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "triethoxyborane" RELATED [NIST Chemistry WebBook:] synonym: "triethoxyboron" RELATED [ChemIDplus:] synonym: "triethyl borate" EXACT IUPAC_NAME [IUPAC:] synonym: "Triethylborat" RELATED [ChEBI:] xref: ChemIDplus:150-46-9 "CAS Registry Number" xref: ChemIDplus:1699052 "Beilstein Registry Number" xref: Gmelin:50185 "Gmelin Registry Number" xref: NIST Chemistry WebBook:150-46-9 "CAS Registry Number" is_a: CHEBI:38915 ! borate esters [Term] id: CHEBI:38919 name: dithioloquinoxaline synonym: "dithioloquinoxalines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:3892 name: corticotropin def: "A polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency." [] synonym: "ACTH" RELATED [KEGG COMPOUND:] synonym: "Adrenocorticotropic hormone" RELATED [KEGG COMPOUND:] synonym: "adrenocorticotropin" RELATED [ChemIDplus:] synonym: "C207H308N56O58S" RELATED FORMULA [ChEBI:] synonym: "corticotrofina" RELATED INN [ChemIDplus:] synonym: "corticotrophine" RELATED INN [ChemIDplus:] synonym: "corticotrophinum" RELATED INN [ChemIDplus:] synonym: "Corticotropin" EXACT [KEGG COMPOUND:] synonym: "corticotropin" RELATED INN [ChemIDplus:] synonym: "cortrophin" RELATED [ChemIDplus:] synonym: "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1/f/h214,216,218,221-223,225-259,273,275,277,279,281,283,320H,213,215,217,219H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IDLFZVILOHSSID-KPRWYZAZDY" RELATED InChIKey [ChEBI:] synonym: "L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyl-L-alpha-aspartylglycyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-alanyl-L-alpha-glutamyl-L-alanyl-L-phenylalanyl-L-prolyl-L-leucyl-L-alpha-glutamyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "SYSMEHFRWGKPVGKKRRPVKVYPDGAEDQLAEAFPLEF" RELATED [DrugBank:] xref: ChemIDplus:9002-60-2 "CAS Registry Number" xref: DrugBank:DB01285 "DrugBank" xref: KEGG COMPOUND:9002-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C02017 "KEGG COMPOUND" xref: KEGG DRUG:D00146 "KEGG DRUG" is_a: CHEBI:15841 ! polypeptide is_a: CHEBI:25905 ! peptide hormone relationship: has_role CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:38920 name: benzochromene synonym: "benzochromenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38921 name: pyridoquinoline synonym: "pyridoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38922 name: dibenzofurans is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38923 name: cyclobutadipyrimidine synonym: "cyclobutadipyrimidines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38924 name: dibenzothiepine synonym: "dibenzothiepines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38925 name: benzopteridine synonym: "benzopteridines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38926 name: dibenzooxepine synonym: "dibenzooxepines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:38927 name: pelitinib alt_id: CHEBI:143140 def: "An aminoquinoline that has formula C24H23ClFN5O2." [] synonym: "(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide" RELATED [ChemIDplus:] synonym: "(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23ClFN5O2" RELATED FORMULA [ChemIDplus:] synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\CN(C)C" RELATED SMILES [ChEBI:] synonym: "EKB-569" RELATED [ChemIDplus:] synonym: "InChI=1/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=WVUNYSQLFKLYNI-VNNGZQFYDP" RELATED InChIKey [ChEBI:] synonym: "Pelitinib" EXACT [ChemIDplus:] xref: ChemIDplus:257933-82-7 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36709 ! aminoquinoline relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:38928 name: 6-(methylthio)-1,3,5-triazine-2,4-diamine alt_id: CHEBI:291949 def: "A methylthio-1,3,5-triazine that has formula C4H7N5S." [] synonym: "6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [ChemIDplus:] synonym: "C4H7N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N5S/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)/f/h5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SFPNVVXUUHYBQW-QIWMFFDDCT" RELATED InChIKey [ChEBI:] xref: Beilstein:6402 "Beilstein Registry Number" xref: ChemIDplus:5397-01-3 "CAS Registry Number" is_a: CHEBI:38174 ! methylthio-1,3,5-triazine relationship: has_functional_parent CHEBI:38062 ! 2-(methylthio)-1,3,5-triazine [Term] id: CHEBI:38929 name: 2-methoxy-1,3,5-triazine def: "A methoxy-1,3,5-triazine that has formula C4H5N3O." [] synonym: "2-methoxy-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3O" RELATED FORMULA [ChEBI:] synonym: "COc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMONXLWVRSCBP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:113090 "Beilstein Registry Number" is_a: CHEBI:38177 ! methoxy-1,3,5-triazine [Term] id: CHEBI:38930 name: 6-methoxy-1,3,5-triazine-2,4-diamine def: "A methoxy-1,3,5-triazine that has formula C4H7N5O." [] synonym: "2,4-diamino-6-methoxy-s-triazine" RELATED [ChemIDplus:] synonym: "4,6-diamino-2-methoxy-s-triazine" RELATED [ChemIDplus:] synonym: "6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N5O" RELATED FORMULA [ChEBI:] synonym: "COc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)/f/h5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XVMFICQRQHBOOT-QIWMFFDDCI" RELATED InChIKey [ChEBI:] xref: Beilstein:136629 "Beilstein Registry Number" xref: ChemIDplus:2827-45-4 "CAS Registry Number" is_a: CHEBI:38177 ! methoxy-1,3,5-triazine relationship: has_functional_parent CHEBI:38929 ! 2-methoxy-1,3,5-triazine [Term] id: CHEBI:38932 name: pyridopyrimidine synonym: "pyridopyrimidine" EXACT [ChEBI:] synonym: "pyridopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:38933 name: 3-aminopropane-1-thiol def: "A thiol that has formula C3H9NS." [] synonym: "3-amino-1-propanethiol" RELATED [ChemIDplus:] synonym: "3-aminopropane-1-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminopropanethiol" RELATED [ChemIDplus:] synonym: "3-mercaptopropylamine" RELATED [ChemIDplus:] synonym: "C3H9NS" RELATED FORMULA [ChEBI:] synonym: "homocysteamine" RELATED [ChemIDplus:] synonym: "InChI=1/C3H9NS/c4-2-1-3-5/h5H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYGAMTQMILRCCI-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "NCCCS" RELATED SMILES [ChEBI:] xref: ChemIDplus:1731100 "Beilstein Registry Number" xref: ChemIDplus:462-47-5 "CAS Registry Number" xref: Gmelin:323420 "Gmelin Registry Number" is_a: CHEBI:29256 ! thiol [Term] id: CHEBI:38934 name: purvalanol synonym: "purvalanols" RELATED [ChEBI:] is_a: CHEBI:38001 ! 2,6-diaminopurine [Term] id: CHEBI:38937 name: aminopurvalanol alt_id: CHEBI:131364 def: "A purvalanol that has formula C19H26ClN7O." [] synonym: "(2R)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "aminopurvalanol A" RELATED [ChEBI:] synonym: "C19H26ClN7O" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1/f/h23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=RAMROQQYRRQPDL-TZXBXINNDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:9293320 "Beilstein Registry Number" is_a: CHEBI:38934 ! purvalanol relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:38939 name: antimony sodium thioglycollate def: "An antimony molecular entity that has formula C8H10K2O15Sb2." [] synonym: "((5-oxo-1,3,2-oxathiastibolan-2-yl)thio)acetic acid, sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1" RELATED SMILES [ChEBI:] synonym: "antimony sodium thioacetate" RELATED [ChemIDplus:] synonym: "antimony sodium thioglycollate" EXACT [ChemIDplus:] synonym: "C8H10K2O15Sb2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C2H4O2S.Na.Sb/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;/q;;+1;+3/p-4/f2C2H2O2S.Na.Sb/h2*5h;;/q2*-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=CKNQDJJWKSXPRU-KHSGTHDFCR" RELATED InChIKey [ChEBI:] synonym: "sodium [(5-oxo-1,3,2-oxathiastibolan-2-yl)thio]acetate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:539-54-8 "CAS Registry Number" is_a: CHEBI:36919 ! antimony molecular entity relationship: has_role CHEBI:38941 ! schistosomicide drug [Term] id: CHEBI:38940 name: sunitinib alt_id: CHEBI:113048 def: "A pyrrole that has formula C22H27FN4O2." [] synonym: "C22H27FN4O2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)CCNC(=O)c1c(C)[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-/f/h24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=WINHZLLDWRZWRT-IUQVRHKZDC" RELATED InChIKey [ChEBI:] synonym: "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "SU-11248" RELATED [ChEBI:] synonym: "sunitinib" RELATED INN [ChEBI:] synonym: "Sunitinib" EXACT [ChemIDplus:] synonym: "sunitinibum" RELATED INN [ChEBI:] synonym: "Sutent" RELATED [ChemIDplus:] xref: ChemIDplus:557795-19-4 "CAS Registry Number" xref: DrugBank:DB01268 "DrugBank" is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:17920 ! 3-methyleneoxindole relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:38941 name: schistosomicide drug def: "Drugs that used to treat infestations by flukes (trematodes) of the genus Schistosoma." [] synonym: "antischistosoma" RELATED [ChEBI:] synonym: "antischistosomal drug" RELATED [ChEBI:] synonym: "schistosomicide drugs" RELATED [ChEBI:] synonym: "schistosomicides" RELATED [ChEBI:] is_a: CHEBI:35684 ! antiplatyhelmintic drug [Term] id: CHEBI:38944 name: amoscanate alt_id: CHEBI:250586 def: "A nitro compound that has formula C13H9N3O2S." [] synonym: "4-(4-Nitroanilino)phenylisothiocyanat" RELATED [ChemIDplus:] synonym: "4-isothiocyanato-4'-nitrodiphenylamine" RELATED [ChemIDplus:] synonym: "4-isothiocyanato-N-(4-nitrophenyl)aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isothiocyanato-N-(4-nitrophenyl)benzenamine" RELATED [ChemIDplus:] synonym: "amoscanate" RELATED INN [ChemIDplus:] synonym: "amoscanato" RELATED INN [ChemIDplus:] synonym: "amoscanatum" RELATED INN [ChemIDplus:] synonym: "C13H9N3O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKVNAGXPRSYHLB-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "isothiocyanic acid, p-(p-nitroanilino)phenyl ester" RELATED [ChemIDplus:] synonym: "nithiocyamine" RELATED [ChemIDplus:] synonym: "O=N(=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1" RELATED SMILES [ChEBI:] synonym: "p-(p-nitroanilino)phenyl isothiocyanate" RELATED [ChemIDplus:] xref: Beilstein:888705 "Beilstein Registry Number" xref: ChemIDplus:26328-53-0 "CAS Registry Number" is_a: CHEBI:35715 ! nitro compound is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:4640 ! diphenylamine relationship: has_role CHEBI:38941 ! schistosomicide drug [Term] id: CHEBI:38945 name: sulfotep def: "An organothiophosphate insecticide that has formula C8H20O5P2S2." [] synonym: "Bis(O,O-diethylphosphorothionic) anhydride" RELATED [NIST Chemistry WebBook:] synonym: "C8H20O5P2S2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)OP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "Dithion" RELATED [ChemIDplus:] synonym: "Dithiophos" RELATED [ChemIDplus:] synonym: "InChI=1/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XIUROWKZWPIAIB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "O,O,O,O-tetraethyl dithiodiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O,O,O-Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus:] synonym: "Sulfotepp" RELATED [ChemIDplus:] synonym: "TEDP" RELATED [ChemIDplus:] synonym: "TEDTP" RELATED [ChemIDplus:] synonym: "Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus:] synonym: "Thiodiphosphoric acid, tetraethyl ester" RELATED [ChemIDplus:] xref: Beilstein:1714019 "Beilstein Registry Number" xref: ChemIDplus:3689-24-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3689-24-5 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38947 ! dithiodiphosphoric acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38946 name: amocarzine alt_id: CHEBI:617502 def: "A N-carbamoylpiperazine that has formula C18H21N5O2S." [] synonym: "4-methyl-N-(4-((4-nitrophenyl)amino)phenyl)-1-piperazinecarbothioamide" RELATED [ChemIDplus:] synonym: "4-methyl-N-{4-[(4-nitrophenyl)amino]phenyl}piperazine-1-carbothioamide" EXACT IUPAC_NAME [IUPAC:] synonym: "amocarzina" RELATED INN [ChemIDplus:] synonym: "amocarzine" RELATED INN [ChemIDplus:] synonym: "amocarzinum" RELATED INN [ChemIDplus:] synonym: "C18H21N5O2S" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)C(=S)Nc1ccc(Nc2ccc(cc2)N(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFLRJROFPAGRPN-UYBDAZJACN" RELATED InChIKey [ChEBI:] synonym: "phenthiourezine" RELATED [ChemIDplus:] xref: Beilstein:850745 "Beilstein Registry Number" xref: ChemIDplus:36590-19-9 "CAS Registry Number" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46919 ! N-carbamoylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_functional_parent CHEBI:4640 ! diphenylamine relationship: has_role CHEBI:35444 ! antinematodal drug [Term] id: CHEBI:38947 name: dithiodiphosphoric acid def: "A phosphoric acid derivative that has formula H4O5P2S2." [] synonym: "bis(thiopyrophosphoric acid)" RELATED [ChemIDplus:] synonym: "dithiodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O5P2S2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)/f/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CIFZCCWGXMYJEU-YDJAZSGFCD" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=S)OP(O)(O)=S" RELATED SMILES [ChEBI:] xref: ChemIDplus:36558-41-5 "CAS Registry Number" is_a: CHEBI:26079 ! phosphoric acid derivative relationship: has_role CHEBI:22587 ! antiviral agent [Term] id: CHEBI:38949 name: sulprofos def: "An organothiophosphate insecticide that has formula C12H19O2PS3." [] synonym: "C12H19O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=S)(OCC)Oc1ccc(SC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXHJNEJVUNHLKO-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Mercaprofos" RELATED [ChemIDplus:] synonym: "Mercaprophos" RELATED [ChemIDplus:] synonym: "Merpafos" RELATED [ChemIDplus:] synonym: "O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl ester" RELATED [ChemIDplus:] synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphate" RELATED [IUPAC:] synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulprophos" RELATED [ChemIDplus:] xref: Beilstein:1990231 "Beilstein Registry Number" xref: ChemIDplus:35400-43-2 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38862 ! 4-(methylsulfanyl)phenol relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38950 name: (S)-albendazole S-oxide def: "An albendazole S-oxide that has formula C12H15N3O3S." [] synonym: "C12H15N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXTGHWHFYNYFFV-CRXPKFSRDV" RELATED InChIKey [ChEBI:] synonym: "methyl {5-[(S)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:16959 ! albendazole S-oxide relationship: is_enantiomer_of CHEBI:40763 ! (R)-albendazole S-oxide [Term] id: CHEBI:38951 name: tebupirimfos def: "An organothiophosphate insecticide that has formula C13H23N2O3PS." [] synonym: "C13H23N2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AWYOMXWDGWUJHS-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "O-(2-(1,1-Dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-(propan-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) ester" RELATED [ChemIDplus:] synonym: "Phostebupirim" RELATED [ChemIDplus:] synonym: "Tebupirimphos" RELATED [ChemIDplus:] xref: ChemIDplus:96182-53-5 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38952 ! 2-tert-butylpyrimidin-5-ol relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38952 name: 2-tert-butylpyrimidin-5-ol def: "A hydroxypyrimidine that has formula C8H12N2O." [] synonym: "2-(1,1-dimethylethyl)-5-pyrimidinol" RELATED [ChemIDplus:] synonym: "C8H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(C)c1ncc(O)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JARZKOYAUVCWCZ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3539073 "Beilstein Registry Number" xref: ChemIDplus:85929-96-0 "CAS Registry Number" is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:38953 name: (+)-chimonanthine alt_id: CHEBI:603851 def: "A chimonanthine that has formula C22H26N4." [] synonym: "(3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOYXPMHLHJOGHD-CZYKHXBRBY" RELATED InChIKey [ChEBI:] xref: Beilstein:5142889 "Beilstein Registry Number" xref: Beilstein:578995 "Beilstein Registry Number" is_a: CHEBI:38955 ! chimonanthine relationship: is_enantiomer_of CHEBI:87 ! (-)-chimonanthine [Term] id: CHEBI:38954 name: temephos def: "An organothiophosphate insecticide that has formula C16H20O6P2S3." [] synonym: "Abate" RELATED [ChemIDplus:] synonym: "C16H20O6P2S3" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWJZWCUNLNYYAU-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "O,O'-(Thiodi-p-phenylene) O,O,O',O'-tetramethyl bis(phosphorothioate)" RELATED [ChemIDplus:] synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(phosphorothioate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O,O'-(thiodi-4,1-phenylene) O,O,O',O'-tetramethyl ester" RELATED [ChemIDplus:] xref: Beilstein:1896901 "Beilstein Registry Number" xref: ChemIDplus:3383-96-8 "CAS Registry Number" xref: NIST Chemistry WebBook:3383-96-8 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38957 ! 4,4'-thiodiphenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor relationship: has_role CHEBI:38956 ! ectoparasiticide [Term] id: CHEBI:38955 name: chimonanthine def: "A calycanthaceous alkaloid that has formula C22H26N4." [] synonym: "1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HOYXPMHLHJOGHD-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:1229276 "Beilstein Registry Number" is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:38968 ! calycanthaceous alkaloid [Term] id: CHEBI:38956 name: ectoparasiticide synonym: "ectoparasiticides" RELATED [ChEBI:] is_a: CHEBI:35442 ! antiparasitic drug [Term] id: CHEBI:38957 name: 4,4'-thiodiphenol def: "A phenol that has formula C12H10O2S." [] synonym: "4,4'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus:] synonym: "4,4'-sulfanediyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(4-oxyphenyl)sulfide" RELATED [ChemIDplus:] synonym: "C12H10O2S" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWGKEVWFBOUAND-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Sc2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "p,p'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus:] xref: Beilstein:2050739 "Beilstein Registry Number" xref: ChemIDplus:2664-63-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2664-63-3 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:38959 ! diphenyl sulfide [Term] id: CHEBI:38958 name: indole alkaloid alt_id: CHEBI:24795 alt_id: CHEBI:5901 def: "An alkaloid containing an indole skeleton." [] synonym: "Indole alkaloid" EXACT [KEGG COMPOUND:] synonym: "indole alkaloids" RELATED [ChEBI:] xref: KEGG COMPOUND:C06073 "KEGG COMPOUND" is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:38959 name: diphenyl sulfide alt_id: CHEBI:470181 def: "An aryl sulfide that has formula C12H10S." [] synonym: "(Phenylsulfanyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-sulfanediyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Thiobis(benzene)" RELATED [ChemIDplus:] synonym: "C12H10S" RELATED FORMULA [ChemIDplus:] synonym: "Diphenyl monosulfide" RELATED [ChemIDplus:] synonym: "Diphenyl sulphide" RELATED [ChemIDplus:] synonym: "Diphenyl thioether" RELATED [ChemIDplus:] synonym: "Diphenylmercaptan" RELATED [ChemIDplus:] synonym: "Diphenylthiamethane" RELATED [ChemIDplus:] synonym: "InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LTYMSROWYAPPGB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Phenyl sulfide" RELATED [ChemIDplus:] synonym: "Phenylthiobenzene" RELATED [ChemIDplus:] synonym: "S(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1907932 "Beilstein Registry Number" xref: ChemIDplus:139-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:139-66-2 "CAS Registry Number" is_a: CHEBI:35683 ! aryl sulfide [Term] id: CHEBI:38960 name: terbufos def: "An organothiophosphate insecticide that has formula C9H21O2PS3." [] synonym: "C9H21O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "Counter" RELATED [ChemIDplus:] synonym: "InChI=1/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XLNZEKHULJKQBA-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1710115 "Beilstein Registry Number" xref: ChemIDplus:13071-79-9 "CAS Registry Number" xref: NIST Chemistry WebBook:13071-79-9 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38961 name: 1-phenylethenol def: "An enol that has formula C8H8O." [] synonym: "1-phenylethenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VEIIEWOTAHXGKS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "OC(=C)c1ccccc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:4383-15-7 "CAS Registry Number" is_a: CHEBI:33823 ! enol relationship: has_parent_hydride CHEBI:27452 ! styrene [Term] id: CHEBI:38962 name: thiometon def: "An organothiophosphate insecticide that has formula C6H15O2PS3." [] synonym: "C6H15O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCSCCSP(=S)(OC)OC" RELATED SMILES [ChEBI:] synonym: "Ekatin" RELATED [ChemIDplus:] synonym: "InChI=1/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OPASCBHCTNRLRM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "M 81" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1707379 "Beilstein Registry Number" xref: ChemIDplus:640-15-3 "CAS Registry Number" xref: NIST Chemistry WebBook:640-15-3 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38625 ! 2-(ethylsulfanyl)ethanethiol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38963 name: triazophos def: "An organothiophosphate insecticide that has formula C12H16N3O3PS." [] synonym: "1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphate)" RELATED [ChemIDplus:] synonym: "C12H16N3O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)Oc1ncn(n1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Hostathion" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AMFGTOFWMRQMEM-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Methoxone" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester" RELATED [ChemIDplus:] synonym: "Triazofos" RELATED [ChemIDplus:] xref: ChemIDplus:24017-47-8 "CAS Registry Number" xref: NIST Chemistry WebBook:24017-47-8 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38966 ! 1-phenyl-1H-1,2,4-triazol-3-ol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38964 name: calycanine def: "A dibenzonaphthyridine that has formula C16H10N2." [] synonym: "C16H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ncc1c3ccccc3ncc21" RELATED SMILES [ChEBI:] synonym: "dibenzo[c,h]-2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZHOANKNVRPRGI-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:10227 "Beilstein Registry Number" is_a: CHEBI:39265 ! dibenzonaphthyridine [Term] id: CHEBI:38965 name: 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one def: "A cyclic pseudoketone that has formula C8H7N3O." [] synonym: "1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N3O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCDMYEHBRNFUQG-KZFATGLACV" RELATED InChIKey [ChEBI:] synonym: "O=c1ncn([nH]1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:130911 "Beilstein Registry Number" xref: ChemIDplus:4231-68-9 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone relationship: has_parent_hydride CHEBI:38967 ! 1-phenyl-1H-1,2,4-triazole relationship: is_tautomer_of CHEBI:38966 ! 1-phenyl-1H-1,2,4-triazol-3-ol [Term] id: CHEBI:38966 name: 1-phenyl-1H-1,2,4-triazol-3-ol def: "An aromatic alcohol that has formula C8H7N3O." [] synonym: "1-phenyl-1H-1,2,4-triazol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCDMYEHBRNFUQG-XWKXFZRBCN" RELATED InChIKey [ChEBI:] synonym: "Oc1ncn(n1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:608488 "Beilstein Registry Number" is_a: CHEBI:33854 ! aromatic alcohol relationship: has_parent_hydride CHEBI:38967 ! 1-phenyl-1H-1,2,4-triazole relationship: is_tautomer_of CHEBI:38965 ! 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one [Term] id: CHEBI:38967 name: 1-phenyl-1H-1,2,4-triazole def: "A triazole that has formula C8H7N3." [] synonym: "1-phenyl-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc(cc1)-n1cncn1" RELATED SMILES [ChEBI:] synonym: "C8H7N3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGRLXLHYYDSTKR-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:116495 "Beilstein Registry Number" xref: ChemIDplus:13423-60-4 "CAS Registry Number" is_a: CHEBI:35727 ! triazoles [Term] id: CHEBI:38968 name: calycanthaceous alkaloid is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:38969 name: (-)-calycanthidine def: "A calycanthidine that has formula C23H28N4." [] synonym: "(3aS,3a'S,8aR,8a'S)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "C23H28N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQUXSFTXJRLQJ-WBADGQHEBL" RELATED InChIKey [ChEBI:] xref: Beilstein:1230026 "Beilstein Registry Number" is_a: CHEBI:38970 ! calycanthidine relationship: has_functional_parent CHEBI:87 ! (-)-chimonanthine relationship: is_enantiomer_of CHEBI:3332 ! (+)-calycanthidine [Term] id: CHEBI:38970 name: calycanthidine def: "A calycanthaceous alkaloid that has formula C23H28N4." [] synonym: "1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GSQUXSFTXJRLQJ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:630371 "Beilstein Registry Number" is_a: CHEBI:38968 ! calycanthaceous alkaloid relationship: has_functional_parent CHEBI:38955 ! chimonanthine [Term] id: CHEBI:38971 name: meso-chimonanthine def: "A chimonanthine that has formula C22H26N4." [] synonym: "(3aR,3a'S,8aR,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22-" RELATED InChI [ChEBI:] synonym: "InChIKey=HOYXPMHLHJOGHD-ZDNVTZCJBU" RELATED InChIKey [ChEBI:] xref: Beilstein:7601922 "Beilstein Registry Number" is_a: CHEBI:38955 ! chimonanthine [Term] id: CHEBI:38972 name: (-)-folicanthine def: "A folicanthine that has formula C24H30N4." [] synonym: "(3aS,3a'S,8aR,8a'R)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEOHDZULNTUKEK-MOUTVQLLBO" RELATED InChIKey [ChEBI:] xref: Beilstein:1230306 "Beilstein Registry Number" is_a: CHEBI:38974 ! folicanthine relationship: has_functional_parent CHEBI:87 ! (-)-chimonanthine relationship: is_enantiomer_of CHEBI:38973 ! (+)-folicanthine [Term] id: CHEBI:38973 name: (+)-folicanthine def: "A folicanthine that has formula C24H30N4." [] synonym: "(3aR,3a'R,8aS,8a'S)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12N(C)CC[C@@]1(c1ccccc1N2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEOHDZULNTUKEK-ZJZGAYNABQ" RELATED InChIKey [ChEBI:] xref: Beilstein:583365 "Beilstein Registry Number" is_a: CHEBI:38974 ! folicanthine relationship: has_functional_parent CHEBI:38953 ! (+)-chimonanthine relationship: is_enantiomer_of CHEBI:38972 ! (-)-folicanthine [Term] id: CHEBI:38974 name: folicanthine def: "A calycanthaceous alkaloid that has formula C24H30N4." [] synonym: "1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UEOHDZULNTUKEK-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:1230305 "Beilstein Registry Number" is_a: CHEBI:38968 ! calycanthaceous alkaloid relationship: has_functional_parent CHEBI:38955 ! chimonanthine [Term] id: CHEBI:38975 name: methylbenzene synonym: "methylbenzenes" RELATED [ChEBI:] is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:38976 name: alkylbenzene synonym: "alkylbenzene" EXACT [ChEBI:] synonym: "alkylbenzenes" RELATED [ChEBI:] synonym: "Alkylbenzol" RELATED [ChEBI:] is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33847 ! monocyclic arene relationship: has_parent_hydride CHEBI:16716 ! benzene [Term] id: CHEBI:38977 name: tetramethylbenzene synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38975 ! methylbenzene [Term] id: CHEBI:38978 name: durene alt_id: CHEBI:33180 alt_id: CHEBI:34038 def: "A tetramethylbenzene that has formula C10H14." [] synonym: "1,2,4,5-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4,5-Tetramethylbenzene" RELATED [KEGG COMPOUND:] synonym: "2,5-dimethyl-p-xylene" RELATED [ChemIDplus:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(C)c(C)cc1C" RELATED SMILES [ChEBI:] synonym: "Durene" EXACT [KEGG COMPOUND:] synonym: "Durol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SQNZJJAZBFDUTD-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1903393 "Beilstein Registry Number" xref: ChemIDplus:95-93-2 "CAS Registry Number" xref: Gmelin:101593 "Gmelin Registry Number" xref: KEGG COMPOUND:95-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C14534 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-93-2 "CAS Registry Number" is_a: CHEBI:38977 ! tetramethylbenzene [Term] id: CHEBI:38980 name: 4-benzoylpyrazole def: "A benzoylpyrazole that has formula C10H8N2O." [] synonym: "C10H8N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPRXQXFTKCBAAY-WXRBYKJCCL" RELATED InChIKey [ChEBI:] synonym: "O=C(c1ccccc1)c1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "phenyl pyrazol-4-yl ketone" RELATED [ChEBI:] synonym: "phenyl(1H-pyrazol-4-yl)methanone" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:776872 "Beilstein Registry Number" is_a: CHEBI:17087 ! ketone is_a: CHEBI:38318 ! benzoylpyrazole [Term] id: CHEBI:38981 name: boranylidene def: "The species :BR containing an electrically neutral univalent boron atom with two formally non-bonding electrons." [] synonym: "boranylidenes" EXACT IUPAC_NAME [IUPAC:] synonym: "boranylidenes" RELATED [ChEBI:] synonym: "borenes" RELATED [IUPAC:] synonym: "borylenes" RELATED [IUPAC:] synonym: "RB" RELATED FORMULA [ChEBI:] is_a: CHEBI:22916 ! boron molecular entity [Term] id: CHEBI:38982 name: hydridoboron(2+) def: "A boron hydride that has formula BH." [] synonym: "[B++][H]" RELATED SMILES [ChEBI:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "BH(2+)" RELATED [IUPAC:] synonym: "boranebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoboron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH/h1H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=UGANZYKSUJZNHM-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Gmelin:68355 "Gmelin Registry Number" is_a: CHEBI:33588 ! boron hydride [Term] id: CHEBI:38983 name: hydridoboron synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "borane(1)" RELATED [NIST Chemistry WebBook:] synonym: "hydridoboron" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:33 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13766-26-2 "CAS Registry Number" is_a: CHEBI:33589 ! boranes [Term] id: CHEBI:38984 name: hydridoboron(2.) (singlet) def: "A hydridoboron(2.) that has formula BH." [] synonym: "[B][H]" RELATED SMILES [ChEBI:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "boranediyl (singlet)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoboron(2.) (singlet)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWBOAQKPEXKXSU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Gmelin:461289 "Gmelin Registry Number" is_a: CHEBI:38985 ! hydridoboron(2.) [Term] id: CHEBI:38985 name: hydridoboron(2.) synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "BH(.)" RELATED [IUPAC:] synonym: "boranediyl" RELATED [IUPAC:] synonym: "boranylidene" RELATED [IUPAC:] synonym: "borylene" RELATED [IUPAC:] synonym: "hydridoboron(2.)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38981 ! boranylidene is_a: CHEBI:38983 ! hydridoboron [Term] id: CHEBI:38986 name: hydridoboron(2.) (triplet) def: "A hydridoboron(2.) that has formula BH." [] synonym: "[B][H]" RELATED SMILES [ChEBI:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "boranediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoboron(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWBOAQKPEXKXSU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] is_a: CHEBI:38985 ! hydridoboron(2.) [Term] id: CHEBI:38987 name: methylborylene def: "A boranylidene that has formula CH3B." [] synonym: "[B]C" RELATED SMILES [ChEBI:] synonym: "CH3B" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH3B/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LQOVEIULSMWWNF-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "methylboranylidene" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:745574 "Gmelin Registry Number" is_a: CHEBI:38981 ! boranylidene [Term] id: CHEBI:38988 name: boranediyl group synonym: "-BH-" RELATED [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "boranediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30149 ! borane [Term] id: CHEBI:38989 name: boranylidene group synonym: "=BH" RELATED [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "boranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HB=" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:30149 ! borane [Term] id: CHEBI:38990 name: vamidothion def: "An organothiophosphate insecticide that has formula C8H18NO4PS2." [] synonym: "C8H18NO4PS2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)C(C)SCCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothiolate" RELATED [ChemIDplus:] synonym: "InChI=1/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LESVOLZBIFDZGS-BGGKNDAXCX" RELATED InChIKey [ChEBI:] synonym: "O,O-Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) thiophosphate" RELATED [IUPAC:] synonym: "Vamidoate" RELATED [ChemIDplus:] xref: Beilstein:2651123 "Beilstein Registry Number" xref: ChemIDplus:2275-23-2 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38996 ! 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:38991 name: 1-naphthylborylene def: "A boranylidene that has formula C10H7B." [] synonym: "1-naphthylboranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "[B]c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C10H7B" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H7B/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCPHBTFDXKUVCY-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:3047859 "Beilstein Registry Number" is_a: CHEBI:38981 ! boranylidene [Term] id: CHEBI:38992 name: 9-anthrylborylene def: "A boranylidene that has formula C14H9B." [] synonym: "[B]c1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "anthracen-9-ylboranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9B" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H9B/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOABNTQAIWPPNC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:9999152 "Beilstein Registry Number" is_a: CHEBI:38981 ! boranylidene [Term] id: CHEBI:38993 name: anthroic acid synonym: "anthracenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "anthroic acids" RELATED [ChEBI:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:46955 ! anthracenes [Term] id: CHEBI:38994 name: 1-anthroic acid def: "An anthroic acid that has formula C15H10O2." [] synonym: "1-anthracenecarboxylic acid" RELATED [ChemIDplus:] synonym: "anthracene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCFAKBRKTKVJPO-WYUMXYHSCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:] xref: Beilstein:2212362 "Beilstein Registry Number" xref: ChemIDplus:607-42-1 "CAS Registry Number" is_a: CHEBI:38993 ! anthroic acid [Term] id: CHEBI:38995 name: 2-anthroic acid def: "An anthroic acid that has formula C15H10O2." [] synonym: "2-anthracenecarboxylic acid" RELATED [ChemIDplus:] synonym: "2-anthroic acid" EXACT [ChemIDplus:] synonym: "anthracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/h1-9H,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZRJYURCNBXIST-WYUMXYHSCY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:2330722 "Beilstein Registry Number" xref: ChemIDplus:613-08-1 "CAS Registry Number" xref: Gmelin:2474671 "Gmelin Registry Number" is_a: CHEBI:38993 ! anthroic acid [Term] id: CHEBI:38996 name: 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide def: "An alkyl sulfide that has formula C6H13NO2S." [] synonym: "2-((2-Hydroxyethyl)thio)-N-methylpropionamide" RELATED [ChemIDplus:] synonym: "2-[(2-hydroxyethyl)sulfanyl]-N-methylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)C(C)SCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DCXJVTJCKCFBDZ-QDQILVOLCP" RELATED InChIKey [ChEBI:] xref: Beilstein:2431384 "Beilstein Registry Number" xref: ChemIDplus:36585-12-3 "CAS Registry Number" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:38997 name: prehnitene def: "A tetramethylbenzene that has formula C10H14." [] synonym: "1,2,3,4-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UOHMMEJUHBCKEE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "prehnitene" EXACT [ChemIDplus:] synonym: "Prehnitol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1904390 "Beilstein Registry Number" xref: ChemIDplus:488-23-3 "CAS Registry Number" xref: Gmelin:101866 "Gmelin Registry Number" xref: NIST Chemistry WebBook:488-23-3 "CAS Registry Number" is_a: CHEBI:38977 ! tetramethylbenzene [Term] id: CHEBI:38998 name: pentamethylbenzene def: "A methylbenzene that has formula C11H16." [] synonym: "1,2,3,4,5-pentamethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BEZDDPMMPIDMGJ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "pentamethylbenzene" EXACT [ChemIDplus:] synonym: "Pentamethylbenzol" RELATED [ChEBI:] xref: Beilstein:1905349 "Beilstein Registry Number" xref: ChemIDplus:700-12-9 "CAS Registry Number" xref: Gmelin:101789 "Gmelin Registry Number" xref: NIST Chemistry WebBook:700-12-9 "CAS Registry Number" is_a: CHEBI:38975 ! methylbenzene [Term] id: CHEBI:38999 name: GABA-gated chloride channel antagonist synonym: "GABA-gated chloride channel antagonists" RELATED [ChEBI:] is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:3900 name: costunolide alt_id: CHEBI:244362 alt_id: CHEBI:443326 alt_id: CHEBI:545296 def: "A sesquiterpene lactone whose 10-membered carbocyclic skeleton places it in the germacranolide group." [] synonym: "(+)-Costunolide" RELATED [ChEBI:] synonym: "(3aS,6E,10E)-3-Methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-2-one" RELATED [ChEBI:] synonym: "(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-6-alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "(E,E)-germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-gamma-lactone" RELATED [ChemIDplus:] synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2CC1" RELATED SMILES [ChEBI:] synonym: "Costunlide" RELATED [ChemIDplus:] synonym: "Costunolid" RELATED [ChemIDplus:] synonym: "Costunolide" EXACT [KEGG COMPOUND:] synonym: "Costus lactone" RELATED [ChemIDplus:] synonym: "InChI=1/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRYLQFBHBWLLLL-AHNJNIBGBA" RELATED InChIKey [ChEBI:] xref: Beilstein:14451 "Beilstein Registry Number" xref: ChEMBL:14510592 "PubMed citation" xref: ChemIDplus:553-21-9 "CAS Registry Number" xref: CiteXplore:11912066 "PubMed citation" xref: CiteXplore:6476889 "PubMed citation" xref: KEGG COMPOUND:553-21-9 "CAS Registry Number" xref: KEGG COMPOUND:C09382 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35442 ! antiparasitic drug relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:39000 name: sodium channel modulator synonym: "sodium channel modulators" RELATED [ChEBI:] is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:39001 name: hexamethylbenzene alt_id: CHEBI:116790 def: "A methylbenzene that has formula C12H18." [] synonym: "1,2,3,4,5,6-hexamethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C)c(C)c(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "hexamethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexamethylbenzol" RELATED [ChEBI:] synonym: "InChI=1/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YUWFEBAXEOLKSG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "mellitene" RELATED [ChemIDplus:] xref: Beilstein:1905834 "Beilstein Registry Number" xref: ChemIDplus:87-85-4 "CAS Registry Number" xref: Gmelin:3546 "Gmelin Registry Number" xref: NIST Chemistry WebBook:87-85-4 "CAS Registry Number" is_a: CHEBI:38975 ! methylbenzene [Term] id: CHEBI:39002 name: perfluoroadamantane def: "A fluorocarbon that has formula C10F16." [] synonym: "1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluorotricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "C10F16" RELATED FORMULA [ChEBI:] synonym: "F-adamantane" RELATED [ChEBI:] synonym: "FA" RELATED [ChEBI:] synonym: "FC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C1(F)C(F)(F)C(F)(C2(F)F)C3(F)F" RELATED SMILES [ChEBI:] synonym: "hexadecafluoroadamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecafluorotricyclo(3.3.1.1(3,7))decane" RELATED [ChemIDplus:] synonym: "InChI=1/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24" RELATED InChI [ChEBI:] synonym: "InChIKey=FRZFEPXEUZSBLA-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4573810 "Beilstein Registry Number" xref: ChemIDplus:69064-33-1 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:40519 ! adamantane [Term] id: CHEBI:39003 name: perfluoro-1-methyladamantane def: "An adamantane that has formula C11F18." [] synonym: "1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "C11F18" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F" RELATED SMILES [ChEBI:] synonym: "FMA" RELATED [ChEBI:] synonym: "InChI=1/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24" RELATED InChI [ChEBI:] synonym: "InChIKey=WKHMXCIUCCIPOU-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "perfluoromethyladamantane" RELATED [ChEBI:] synonym: "Tricyclo(3.3.1.1(3,7))decane,1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)-" RELATED [ChemIDplus:] xref: Beilstein:2315298 "Beilstein Registry Number" xref: ChemIDplus:60096-00-6 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon is_a: CHEBI:51339 ! adamantanes relationship: has_functional_parent CHEBI:39004 ! 1-methyladamantane [Term] id: CHEBI:39004 name: 1-methyladamantane def: "A polycyclic alkane that has formula C11H18." [] synonym: "C11H18" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CC12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UZUCFTVAWGRMTQ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:1848696 "Beilstein Registry Number" xref: ChemIDplus:768-91-2 "CAS Registry Number" xref: NIST Chemistry WebBook:768-91-2 "CAS Registry Number" is_a: CHEBI:35713 ! polycyclic alkane is_a: CHEBI:51339 ! adamantanes relationship: has_parent_hydride CHEBI:40519 ! adamantane [Term] id: CHEBI:39005 name: 2-(N-morpholino)ethanesulfonic acid def: "A Good's buffer substance, pKa = 6.15 at 20 degreeC." [] synonym: "2-(4-morpholinyl)ethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-(morpholin-4-yl)ethanesulfonic acid" RELATED [IUPAC:] synonym: "2-(N-Morpholino)aethansulfonsaeure" RELATED [ChEBI:] synonym: "2-(N-morpholino)ethanesulfonic acid" EXACT [ChemIDplus:] synonym: "2-(N-Morpholino)ethansulfonsaeure" RELATED [ChEBI:] synonym: "2-morpholin-4-ylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-morpholinoethanesulphonic acid" RELATED [ChemIDplus:] synonym: "4-morpholineethanesulfonic acid" RELATED [ChemIDplus:] synonym: "4-morpholinethanesulfonic acid" RELATED [ChemIDplus:] synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXGZJKUKBWWHRA-FZOZFQFYCU" RELATED InChIKey [ChEBI:] synonym: "MES" RELATED [ChemIDplus:] synonym: "OS(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:] xref: Beilstein:141319 "Beilstein Registry Number" xref: ChemIDplus:4432-31-9 "CAS Registry Number" is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:39010 ! MES relationship: is_conjugate_acid_of CHEBI:39006 ! 2-(N-morpholino)ethanesulfonate relationship: is_tautomer_of CHEBI:39408 ! 2-(N-morpholiniumyl)ethanesulfonate [Term] id: CHEBI:39006 name: 2-(N-morpholino)ethanesulfonate def: "A MES that has formula C6H12NO4S." [] synonym: "2-(morpholin-4-yl)ethanesulfonate" RELATED [IUPAC:] synonym: "2-morpholin-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "C6H12NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1/fC6H12NO4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXGZJKUKBWWHRA-DTLNSDBVCI" RELATED InChIKey [ChEBI:] xref: Beilstein:3668663 "Beilstein Registry Number" xref: Gmelin:329231 "Gmelin Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:39010 ! MES relationship: is_conjugate_base_of CHEBI:39005 ! 2-(N-morpholino)ethanesulfonic acid relationship: is_conjugate_base_of CHEBI:39408 ! 2-(N-morpholiniumyl)ethanesulfonate [Term] id: CHEBI:39007 name: perfluoro-1,3-dimethyladamantane def: "A fluorocarbon that has formula C12F20." [] synonym: "1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "bis(trifluoromethyl)tetradecafluoroadamantane" RELATED [ChemIDplus:] synonym: "C12F20" RELATED FORMULA [ChEBI:] synonym: "F-1,3-dimethyladamantane" RELATED [ChEBI:] synonym: "F-1,3-DMA" RELATED [ChemIDplus:] synonym: "FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(C(F)(F)F)(C3(F)F)C2(F)F" RELATED SMILES [ChEBI:] synonym: "FDMA" RELATED [ChEBI:] synonym: "fluoro-1,3-dimethyloadamantane" RELATED [ChemIDplus:] synonym: "InChI=1/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26" RELATED InChI [ChEBI:] synonym: "InChIKey=LRMQIJUOLGKFKS-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:2196156 "Beilstein Registry Number" xref: ChemIDplus:36481-20-6 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_functional_parent CHEBI:47900 ! 1,3-dimethyladamantane [Term] id: CHEBI:3901 name: cosyntropin def: "A synthetic peptide that is identical to the 24-amino acid segment at the N-terminal of adrenocorticotropic hormone (corticotropin). A segment similar in all species, it contains the biological activity that stimulates production of corticosteroids in the adrenal cortex. It is used diagnostically to investigate adrenocortical insufficiency." [] synonym: "adrenocorticotropic hormone 1-24" RELATED [ChemIDplus:] synonym: "alpha(1-24)-corticotrophin" RELATED [ChEBI:] synonym: "ATCH (1-24)" RELATED [ChEBI:] synonym: "beta(1-24)-corticotrophin" RELATED [ChEBI:] synonym: "C136H210N40O31S" RELATED FORMULA [KEGG COMPOUND:] synonym: "corticotropin-(1-24)" RELATED [ChemIDplus:] synonym: "corticotropin-(1-24) tetracosapeptide" RELATED [ChEBI:] synonym: "Cosyntropin" EXACT [KEGG COMPOUND:] synonym: "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1/f/h142,144,146,149-151,153-173,183,206H,143,145,147H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOEFCCMDUURGSE-VRKSUIBPDI" RELATED InChIKey [ChEBI:] synonym: "L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyline" EXACT IUPAC_NAME [IUPAC:] synonym: "SerTyrSerMetGluHisPheArgTrpGlyLysProValGlyLysLysArgArgProValLysValTyrPro" RELATED [ChEBI:] synonym: "SYSMEHFRWGKPVGKKRRPVKVYP" RELATED [DrugBank:] synonym: "tetracosactide" RELATED INN [ChemIDplus:] xref: ChemIDplus:16960-16-0 "CAS Registry Number" xref: DrugBank:DB01284 "DrugBank" xref: KEGG COMPOUND:16960-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C06926 "KEGG COMPOUND" xref: KEGG DRUG:D00284 "KEGG DRUG" is_a: CHEBI:15841 ! polypeptide relationship: has_role CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:39010 name: MES is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:39011 name: Good's buffer substance def: "Any member of a collection of zwitterionic buffer substances selected or devised for suitability in experimental biological systems according to a number of predetermined criteria. Named after Dr. Norman Good." [] synonym: "Good buffer substance" RELATED [ChEBI:] synonym: "Good's buffer" RELATED [ChEBI:] synonym: "Good's buffers" RELATED [ChEBI:] is_a: CHEBI:35225 ! buffer [Term] id: CHEBI:39013 name: (R)-sec-butylbenzene def: "A sec-butylbenzene that has formula C10H14." [] synonym: "[(1R)-1-methylpropyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJMWRROPUADPEA-SECBINFHBN" RELATED InChIKey [ChEBI:] xref: Beilstein:2410137 "Beilstein Registry Number" xref: Beilstein:4655610 "Beilstein Registry Number" is_a: CHEBI:35097 ! sec-butylbenzene relationship: is_enantiomer_of CHEBI:39014 ! (S)-sec-butylbenzene [Term] id: CHEBI:39014 name: (S)-sec-butylbenzene def: "A sec-butylbenzene that has formula C10H14." [] synonym: "(S)-(1-methylpropyl)-benzene" RELATED [NIST Chemistry WebBook:] synonym: "[(1S)-1-methylpropyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJMWRROPUADPEA-VIFPVBQEBK" RELATED InChIKey [ChEBI:] xref: Beilstein:2410138 "Beilstein Registry Number" xref: Beilstein:4655611 "Beilstein Registry Number" xref: ChemIDplus:5787-28-0 "CAS Registry Number" xref: NIST Chemistry WebBook:5787-28-0 "CAS Registry Number" is_a: CHEBI:35097 ! sec-butylbenzene relationship: is_enantiomer_of CHEBI:39013 ! (R)-sec-butylbenzene [Term] id: CHEBI:39015 name: apolipoprotein def: "Protein component on the surface of lipoprotein." [] synonym: "apolipoproteins" RELATED [ChEBI:] is_a: CHEBI:13850 ! apoprotein [Term] id: CHEBI:39016 name: perfluoro-N-ethylpiperidine def: "An organofluorine compound that has formula C7F15N." [] synonym: "2,2,3,3,4,4,5,5,6,6-decafluoro-1-(pentafluoroethyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7F15N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16" RELATED InChI [ChEBI:] synonym: "InChIKey=USAAEUHMVCSUQS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1598022 "Beilstein Registry Number" xref: ChemIDplus:564-11-4 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39017 ! N-ethylpiperidine [Term] id: CHEBI:39017 name: N-ethylpiperidine alt_id: CHEBI:127699 def: "A piperidine that has formula C7H15N." [] synonym: "1-ethylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15N" RELATED FORMULA [ChemIDplus:] synonym: "CCN1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HTLZVHNRZJPSMI-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N-Aethylpiperidin" RELATED [ChEBI:] xref: Beilstein:102643 "Beilstein Registry Number" xref: ChemIDplus:766-09-6 "CAS Registry Number" is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:39022 name: inclusion compound def: "A complex in which one component (the host) forms a cavity or, in the case of a crystal, a crystal lattice containing spaces in the shape of long tunnels or channels in which molecular entities of a second chemical species (the guest) are located. There is no covalent bonding between guest and host, the attraction being generally due to van der Waals forces." [] synonym: "compose d'inclusion" RELATED [IUPAC:] synonym: "compuesto de inclusion" RELATED [IUPAC:] synonym: "compuestos de inclusion" RELATED [IUPAC:] synonym: "inclusion complex" RELATED [IUPAC:] synonym: "inclusion compound" EXACT IUPAC_NAME [IUPAC:] synonym: "inclusion compounds" RELATED [ChEBI:] is_a: CHEBI:50967 ! non-covalently-bound molecular entity [Term] id: CHEBI:39023 name: perfluoro-2-butyltetrahydrofuran def: "An alkyltetrahydrofuran that has formula C8F16O." [] synonym: "2,2,3,3,4,4,5-heptafluoro-5-(nonafluorobutyl)tetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,3,3,4,4,5-heptafluorotetrahydro-5-(nonafluorobutyl)furan" RELATED [ChemIDplus:] synonym: "C8F16O" RELATED FORMULA [ChEBI:] synonym: "FC 75" RELATED [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "heptafluorotetrahydro-2-(nonafluorobutyl)furan" RELATED [ChemIDplus:] synonym: "InChI=1/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6" RELATED InChI [ChEBI:] synonym: "InChIKey=FYJQJMIEZVMYSD-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "perfluoro-2-butyltetrahydrofuran" EXACT [NIST Chemistry WebBook:] synonym: "RM101" RELATED [ChEBI:] xref: Beilstein:341263 "Beilstein Registry Number" xref: ChemIDplus:335-36-4 "CAS Registry Number" xref: NIST Chemistry WebBook:335-36-4 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:47023 ! alkyltetrahydrofuran [Term] id: CHEBI:39024 name: clathrate compound def: "Inclusion compound in which the guest molecule is in a cage formed by the host molecule or by a lattice of host molecules." [] synonym: "cage compound" RELATED [IUPAC:] synonym: "Clathrat" RELATED [ChEBI:] synonym: "clathrate" RELATED [IUPAC:] synonym: "clathrate compounds" RELATED [ChEBI:] synonym: "clathrates" EXACT IUPAC_NAME [IUPAC:] synonym: "Clathratverbindung" RELATED [ChEBI:] synonym: "clatrato" RELATED [IUPAC:] synonym: "clatratos" RELATED [IUPAC:] synonym: "compuesto de clatrato" RELATED [ChEBI:] synonym: "Klathrat" RELATED [ChEBI:] synonym: "Klathratverbindung" RELATED [ChEBI:] is_a: CHEBI:39022 ! inclusion compound [Term] id: CHEBI:39025 name: high-density lipoprotein def: "A class of lipoproteins of small size (4-13 nm) and dense (greater than 1.063 g/ml) particles. They are synthesized in the liver without a lipid core, accumulate cholesterol esters from peripheral tissues and transport them to the liver for re-utilization or elimination from the body (the reverse cholesterol transport)." [] synonym: "alpha-lipoproteins" RELATED [ChEBI:] synonym: "HDL" RELATED [ChEBI:] synonym: "high-density lipoproteins" RELATED [ChEBI:] is_a: CHEBI:6495 ! lipoprotein relationship: has_part CHEBI:47775 ! high-density lipoprotein cholesterol [Term] id: CHEBI:39026 name: low-density lipoprotein def: "A class of lipoproteins of small size (18-25 nm) and low density (1.019-1.063 g/ml) particles with a core composed mainly of cholesterol esters and smaller amounts of triglycerides. The surface monolayer consists mostly of phospholipids, a single copy of apolipoprotein B-100, and free cholesterol molecules. The main function of LDL is to transport cholesterol and cholesterol esters from the liver." [] synonym: "beta-lipoproteins" RELATED [ChEBI:] synonym: "LDL" RELATED [ChEBI:] synonym: "low-density lipoproteins" RELATED [ChEBI:] is_a: CHEBI:6495 ! lipoprotein relationship: has_part CHEBI:47774 ! low-density lipoprotein cholesterol [Term] id: CHEBI:39027 name: very-low-density lipoprotein def: "A class of lipoproteins of large size (30-80 nm), very low density (0.93-1.006 g/ml) particles with a core composed mainly of triglycerides and a surface monolayer of phospholipids and cholesterol into which are imbedded the apolipoproteins B, E, and C. VLDL facilitate the transport of endogenously made triglycerides to extrahepatic tissues." [] synonym: "pre-beta-lipoproteins" RELATED [ChEBI:] synonym: "very-low-density lipoproteins" RELATED [ChEBI:] synonym: "VLDL" RELATED [ChEBI:] is_a: CHEBI:6495 ! lipoprotein relationship: has_part CHEBI:47773 ! very-low-density lipoprotein cholesterol relationship: has_part CHEBI:47776 ! very-low-density lipoprotein triglyceride [Term] id: CHEBI:39028 name: 2-butyltetrahydrofuran def: "An alkyltetrahydrofuran that has formula C8H16O." [] synonym: "1,4-epoxyoctane" RELATED [NIST Chemistry WebBook:] synonym: "2-Butyl-tetrahydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "2-butyltetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GBOMEIMCQWMHGB-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:102917 "Beilstein Registry Number" xref: ChemIDplus:1004-29-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1004-29-1 "CAS Registry Number" is_a: CHEBI:47023 ! alkyltetrahydrofuran [Term] id: CHEBI:39029 name: 2-perfluorobutyltetrahydrofuran def: "An alkyltetrahydrofuran that has formula C8H7F9O." [] synonym: "2-(nonafluorobutyl)tetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7F9O" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "FX 80" RELATED [ChemIDplus:] synonym: "InChI=1/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJFUEPJVIFJOOU-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26446-59-3 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:47023 ! alkyltetrahydrofuran [Term] id: CHEBI:3903 name: coumaphos alt_id: CHEBI:520751 def: "An organothiophosphate insecticide that has formula C14H16ClO5PS." [] synonym: "3-Chloro-4-methyl-7-coumarinyl diethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "3-Chloro-4-methyl-7-hydroxycoumarin diethyl thiophosphoric acid ester" RELATED [ChemIDplus:] synonym: "3-Chloro-7-diethoxyphosphinothioyloxy-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "3-Chloro-7-hydroxy-4-methyl-coumarin O,O-diethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "C14H16ClO5PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "Coumaphos" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXNANOICGRISHX-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "O,O-Diethyl 3-chloro-4-methyl-7-umbelliferone thiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)phosphorothioate" RELATED [ChemIDplus:] synonym: "O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl ester" RELATED [ChemIDplus:] xref: Beilstein:327083 "Beilstein Registry Number" xref: ChemIDplus:56-72-4 "CAS Registry Number" xref: KEGG COMPOUND:56-72-4 "CAS Registry Number" xref: KEGG COMPOUND:C11025 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-72-4 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38620 ! chlorferron relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:37733 ! cholinesterase inhibitor [Term] id: CHEBI:39030 name: perfluoro-N-cyclohexylpyrrolidine def: "An organofluorine compound that has formula C10F19N." [] synonym: "2,2,3,3,4,4,5,5-octafluoro-1-(undecafluorocyclohexyl)pyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10F19N" RELATED FORMULA [ChEBI:] synonym: "F-N-cyclohexylpyrrolidine" RELATED [ChEBI:] synonym: "FC1(F)N(C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "FCHP" RELATED [ChEBI:] synonym: "InChI=1/C10F19N/c11-1(12)2(13,14)4(17,18)8(25,5(19,20)3(1,15)16)30-9(26,27)6(21,22)7(23,24)10(30,28)29" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYYBBMCBAFICKK-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:3574673 "Beilstein Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39032 ! N-cyclohexylpyrrolidine [Term] id: CHEBI:39031 name: perfluoro-4-methylquinolizidine synonym: "1,1,2,2,3,3,4,4,6,7,7,8,8,9,9,9a-hexadecafluoro-6-(trifluoromethyl)octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10F19N" RELATED FORMULA [ChEBI:] synonym: "F-4-methyloctahydroquinolizine" RELATED [ChEBI:] synonym: "FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "FMOQ" RELATED [ChEBI:] synonym: "InChI=1/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27" RELATED InChI [ChEBI:] synonym: "InChIKey=UIOCPFVEDHPJES-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "perfluoro-4-methyloctahydroquinolizine" RELATED [ChEBI:] xref: Beilstein:6016986 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46752 ! 4-methylquinolizidine relationship: has_role CHEBI:38849 ! blood substitute [Term] id: CHEBI:39032 name: N-cyclohexylpyrrolidine def: "A ring assembly that has formula C10H19N." [] synonym: "1-cyclohexylpyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ULBBXWVIXXPSOD-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:104987 "Beilstein Registry Number" xref: ChemIDplus:7731-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7731-02-4 "CAS Registry Number" is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:39033 name: PIPES is_a: CHEBI:46852 ! N-(sulfoalkyl)piperazine relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:39034 name: 2,2'-piperazine-1,4-diylbisethanesulfonate def: "A PIPES that has formula C8H16N2O6S2." [] synonym: "2,2'-piperazine-1,4-diyldiethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C8H16N2O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2/fC8H16N2O6S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPYMWDTONKSCO-FJCKVKEPCY" RELATED InChIKey [ChEBI:] xref: Gmelin:1769712 "Gmelin Registry Number" is_a: CHEBI:39033 ! PIPES relationship: is_conjugate_base_of CHEBI:44933 ! 2,2'-piperazine-1,4-diylbisethanesulfonic acid [Term] id: CHEBI:39035 name: TES relationship: has_functional_parent CHEBI:9754 ! tris relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:39036 name: N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate def: "A TES that has formula C6H15NO6S." [] synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "C6H15NO6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOCBASBOOFNAJA-QDQILVOLCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3958939 "Beilstein Registry Number" is_a: CHEBI:39035 ! TES relationship: is_tautomer_of CHEBI:44356 ! N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid [Term] id: CHEBI:39041 name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid def: "A Good's buffer substance, pKa = 7.15 at 20 degreeC." [] synonym: "2-(bis(2-hydroxyethyl)amino)ethanesulphonic acid" RELATED [ChemIDplus:] synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BES" RELATED [ChemIDplus:] synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVSSFTXWNIRG-KZFATGLACF" RELATED InChIKey [ChEBI:] synonym: "N,N-bis(2-hydroxyethyl)-2-aminoethanesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis(2-hydroxyethyl)aminoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "N,N-bis(2-hydroxyethyl)taurine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis(hydroxyethyl)-2-aminoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "OCCN(CCO)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:10191-18-1 "CAS Registry Number" xref: ChemIDplus:1781572 "Beilstein Registry Number" xref: Gmelin:4132 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10191-18-1 "CAS Registry Number" is_a: CHEBI:37793 ! amino sulfonic acid is_a: CHEBI:39043 ! BES relationship: is_conjugate_acid_of CHEBI:39046 ! 2-[bis(2-hydroxyethyl)amino]ethanesulfonate relationship: is_tautomer_of CHEBI:39045 ! 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate [Term] id: CHEBI:39042 name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane def: "A fluorohydrocarbon that has formula C16H21F13." [] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21F13" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "F6H10" RELATED [ChEBI:] synonym: "F6H10 Hydrocarbon" RELATED [ChemIDplus:] synonym: "InChI=1/C16H21F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FEBCMJRMESQQMH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:7543605 "Beilstein Registry Number" xref: ChemIDplus:147492-59-9 "CAS Registry Number" is_a: CHEBI:46695 ! fluorohydrocarbon relationship: has_parent_hydride CHEBI:45296 ! hexadecane relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:39043 name: BES is_a: CHEBI:22478 ! amino alcohol relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:39044 name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene def: "A fluorohydrocarbon that has formula C18H23F13." [] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCCCC)=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "F6H10E" RELATED [ChEBI:] synonym: "InChI=1/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMVDGDNGYCDLM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:46695 ! fluorohydrocarbon relationship: has_parent_hydride CHEBI:46696 ! octadec-7-ene relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:39045 name: 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate def: "A BES that has formula C6H15NO5S." [] synonym: "2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+](CCO)(CCO)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVSSFTXWNIRG-QDQILVOLCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:22318 ! alkanesulfonate is_a: CHEBI:39043 ! BES relationship: is_conjugate_acid_of CHEBI:39046 ! 2-[bis(2-hydroxyethyl)amino]ethanesulfonate relationship: is_tautomer_of CHEBI:39041 ! 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid [Term] id: CHEBI:39046 name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonate def: "A BES that has formula C6H14NO5S." [] synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1/fC6H14NO5S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVSSFTXWNIRG-KFGOEQCOCS" RELATED InChIKey [ChEBI:] synonym: "OCCN(CCO)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:22318 ! alkanesulfonate is_a: CHEBI:39043 ! BES relationship: is_conjugate_base_of CHEBI:39041 ! 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid relationship: is_conjugate_base_of CHEBI:39045 ! 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate [Term] id: CHEBI:39048 name: ADA is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:39049 name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-) def: "A ADA that has formula C6H9N2O5." [] synonym: "[(2-amino-2-oxoethyl)(carboxymethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N2O5" RELATED FORMULA [ChEBI:] synonym: "hydrogen 2,2'-[(2-amino-2-oxoethyl)imino]diacetate" RELATED [IUPAC:] synonym: "InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1/fC6H9N2O5/h10H,7H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZTKDVCDBIDYMD-ITTMDPKWCV" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:328663 "Gmelin Registry Number" is_a: CHEBI:39048 ! ADA relationship: is_conjugate_acid_of CHEBI:39050 ! 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-) relationship: is_conjugate_base_of CHEBI:43960 ! 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid [Term] id: CHEBI:39050 name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-) def: "A ADA that has formula C6H8N2O5." [] synonym: "2,2'-[(2-amino-2-oxoethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-2/fC6H8N2O5/h7H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZTKDVCDBIDYMD-KJPHMITHCC" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:603003 "Gmelin Registry Number" is_a: CHEBI:39048 ! ADA relationship: is_conjugate_acid_of CHEBI:39051 ! 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-) relationship: is_conjugate_base_of CHEBI:39049 ! 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-) [Term] id: CHEBI:39051 name: 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-) def: "A ADA that has formula C6H7N2O5." [] synonym: "2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH-]C(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H4,7,9,10,11,12,13)/p-3/fC6H7N2O5/h7H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JPSCJHDCRNNKMJ-JODZEHGBCF" RELATED InChIKey [ChEBI:] xref: Gmelin:1064825 "Gmelin Registry Number" is_a: CHEBI:39048 ! ADA relationship: is_conjugate_base_of CHEBI:39050 ! 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-) [Term] id: CHEBI:39053 name: nitrilotriacetate(1-) def: "A NTA that has formula C6H8NO6." [] synonym: "[bis(carboxymethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8NO6" RELATED FORMULA [ChEBI:] synonym: "dihydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2nta(-)" RELATED [IUPAC:] synonym: "InChI=1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-1/fC6H8NO6/h8,10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-XWELOEARCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6480945 "Beilstein Registry Number" is_a: CHEBI:39054 ! NTA relationship: is_conjugate_acid_of CHEBI:39056 ! nitrilotriacetate(2-) relationship: is_conjugate_base_of CHEBI:44557 ! nitrilotriacetic acid [Term] id: CHEBI:39054 name: NTA synonym: "nitrilotriacetate" RELATED [ChEBI:] is_a: CHEBI:50996 ! tertiary amino compound relationship: has_functional_parent CHEBI:35026 ! triethylamine relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:39055 name: 2,2'-[(carboxymethyl)imino]diacetate def: "A nitrilotriacetate(2-) that has formula C6H7NO6." [] synonym: "2,2'-[(carboxymethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(carboxymethyl)imino]diacetate" RELATED [ChEBI:] synonym: "C6H7NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2/fC6H7NO6/h8H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-OLXLNBRWCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3907739 "Beilstein Registry Number" xref: Gmelin:50721 "Gmelin Registry Number" is_a: CHEBI:39056 ! nitrilotriacetate(2-) relationship: is_tautomer_of CHEBI:39057 ! 2,2',2''-ammoniotriacetate [Term] id: CHEBI:39056 name: nitrilotriacetate(2-) synonym: "C6H7NO6" RELATED FORMULA [ChEBI:] synonym: "Hnta(2-)" RELATED [IUPAC:] synonym: "hydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:39054 ! NTA relationship: is_conjugate_acid_of CHEBI:25548 ! nitrilotriacetate(3-) relationship: is_conjugate_base_of CHEBI:39053 ! nitrilotriacetate(1-) [Term] id: CHEBI:39057 name: 2,2',2''-ammoniotriacetate def: "A nitrilotriacetate(2-) that has formula C6H7NO6." [] synonym: "2,2',2''-ammoniotriacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+](CC([O-])=O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2/fC6H7NO6/h7H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-FGIJSAERCW" RELATED InChIKey [ChEBI:] xref: Gmelin:1242660 "Gmelin Registry Number" is_a: CHEBI:39056 ! nitrilotriacetate(2-) relationship: is_tautomer_of CHEBI:39055 ! 2,2'-[(carboxymethyl)imino]diacetate [Term] id: CHEBI:39058 name: nitrilotriacetate(.4-) def: "A NTA that has formula C6H6NO6." [] synonym: "[O-]C(=O)C[N-](CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/q-1/p-3/fC6H6NO6/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RRLLGPZPXVCYCO-PRIHVSTOCF" RELATED InChIKey [ChEBI:] synonym: "tris(carboxylatomethyl)azanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(carboxylatomethylene)azanuidyl" RELATED [ChEBI:] xref: Gmelin:1242923 "Gmelin Registry Number" is_a: CHEBI:39054 ! NTA [Term] id: CHEBI:39059 name: 10-(perfluorobutyl)decyl phosphatidylcholine def: "A phosphatidylcholine that has formula C38H59F18NO8P." [] synonym: "21,21,22,22,23,23,24,24,24-nonafluoro-4-hydroxy-N,N,N-trimethyl-7-[(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)oxy]-10-oxo-3,5,9-trioxa-4-phosphatetracosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H59F18NO8P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H58F18NO8P/c1-57(2,3)24-25-63-66(60,61)64-27-28(65-30(59)21-17-13-9-5-7-11-15-19-23-32(41,42)34(45,46)36(49,50)38(54,55)56)26-62-29(58)20-16-12-8-4-6-10-14-18-22-31(39,40)33(43,44)35(47,48)37(51,52)53/h28H,4-27H2,1-3H3/p+1/fC38H59F18NO8P/h60H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPBOVQCHVYNKK-CYPDXNMECG" RELATED InChIKey [ChEBI:] is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:49183 ! phosphatidylcholine [Term] id: CHEBI:39060 name: N-(2-acetamido)-2-aminoethanesulfonic acid def: "A Good's buffer substance, pKa = 6.9 at 20 degreeC." [] synonym: "2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10N2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)/f/h8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXNUXBLKRLWFA-FLQWSKDECC" RELATED InChIKey [ChEBI:] synonym: "N-(2-acetamido)-2-aminoethanesulfonic acid" EXACT [ChemIDplus:] synonym: "N-(carbamoylmethyl)taurine" RELATED [ChemIDplus:] synonym: "NC(=O)CNCCS(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2253770 "Beilstein Registry Number" xref: ChemIDplus:7365-82-4 "CAS Registry Number" is_a: CHEBI:37793 ! amino sulfonic acid is_a: CHEBI:39061 ! ACES relationship: is_tautomer_of CHEBI:39062 ! 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate [Term] id: CHEBI:39061 name: ACES is_a: CHEBI:22160 ! acetamides relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:39062 name: 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate def: "A ACES that has formula C4H10N2O4S." [] synonym: "2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "C4H10N2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)/f/h6H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXNUXBLKRLWFA-WQDBGGICCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:22318 ! alkanesulfonate is_a: CHEBI:39061 ! ACES relationship: is_tautomer_of CHEBI:39060 ! N-(2-acetamido)-2-aminoethanesulfonic acid [Term] id: CHEBI:39063 name: N-tris(hydroxymethyl)methylglycine def: "A Good's buffer substance, pKa = 8.15 at 20 degreeC." [] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEQKRHFRPICQDD-WXRBYKJCCK" RELATED InChIKey [ChEBI:] synonym: "N-(tri(hydroxymethyl)methyl)glycine" RELATED [ChemIDplus:] synonym: "N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-tris(hydroxymethyl)methylglycine" EXACT [ChEBI:] synonym: "OCC(CO)(CO)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Tricine" RELATED [ChemIDplus:] xref: Beilstein:1937804 "Beilstein Registry Number" xref: ChemIDplus:5704-04-1 "CAS Registry Number" xref: Gmelin:3688 "Gmelin Registry Number" is_a: CHEBI:46760 ! tricine relationship: has_functional_parent CHEBI:15428 ! glycine relationship: has_functional_parent CHEBI:9754 ! tris relationship: is_tautomer_of CHEBI:46759 ! N-tris(hydroxymethyl)methylammonioacetate [Term] id: CHEBI:39065 name: bicine relationship: has_functional_parent CHEBI:35026 ! triethylamine relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:39066 name: [bis(2-hydroxyethyl)ammonio]acetate def: "A bicine that has formula C6H13NO4." [] synonym: "[bis(2-hydroxyethyl)ammonio]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+](CCO)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCELGFZIQNCK-QDQILVOLCN" RELATED InChIKey [ChEBI:] xref: Gmelin:1811410 "Gmelin Registry Number" is_a: CHEBI:39065 ! bicine relationship: is_conjugate_acid_of CHEBI:39067 ! [bis(2-hydroxyethyl)amino]acetate relationship: is_tautomer_of CHEBI:40957 ! N,N-bis(2-hydroxyethyl)glycine [Term] id: CHEBI:39067 name: [bis(2-hydroxyethyl)amino]acetate def: "A bicine that has formula C6H12NO4." [] synonym: "[bis(2-hydroxyethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p-1/fC6H12NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCELGFZIQNCK-WBNRCTPPCJ" RELATED InChIKey [ChEBI:] synonym: "OCCN(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:328033 "Gmelin Registry Number" is_a: CHEBI:39065 ! bicine relationship: is_conjugate_base_of CHEBI:39066 ! [bis(2-hydroxyethyl)ammonio]acetate relationship: is_conjugate_base_of CHEBI:40957 ! N,N-bis(2-hydroxyethyl)glycine [Term] id: CHEBI:39068 name: cis-chlordane def: "A chlordane that has formula C10H6Cl8." [] synonym: "(1alpha,2alpha,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "(1R,2R,3S,4R,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "(1S,2S,3aS,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "alpha-Chlordane" RELATED [NIST Chemistry WebBook:] synonym: "C10H6Cl8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWJNBZANLAXMG-IDTQJTQFBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2221008 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5103-71-9 "CAS Registry Number" is_a: CHEBI:34623 ! chlordane [Term] id: CHEBI:39069 name: trans-chlordane def: "A chlordane that has formula C10H6Cl8." [] synonym: "(1alpha,2beta,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "(1R,2R,3S,4S,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "(1S,2S,3aR,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "beta-Chlordane" RELATED [NIST Chemistry WebBook:] synonym: "C10H6Cl8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWJNBZANLAXMG-OESJLNMIBX" RELATED InChIKey [ChEBI:] synonym: "trans-gamma-Chlordane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2221007 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5103-74-2 "CAS Registry Number" is_a: CHEBI:34623 ! chlordane [Term] id: CHEBI:39072 name: CZC8004 def: "An aminopyrimidine that has formula C18H17FN4." [] synonym: "C18H17FN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)/f/h21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKOHFWNBTUJMMN-XBTAAFKLCF" RELATED InChIKey [ChEBI:] synonym: "N(2)-[4-(aminomethyl)phenyl]-5-fluoro-N(4)-phenylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:39073 name: 6-carboxyfluorescein def: "A monocarboxylic acid that has formula C21H12O7." [] synonym: "3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12O7" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZTDTCNHAFUJOG-LQFNOIFHCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1" RELATED SMILES [ChEBI:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-" RELATED [ChemIDplus:] xref: Beilstein:54341 "Beilstein Registry Number" xref: ChemIDplus:3301-79-9 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:31624 ! fluorescein [Term] id: CHEBI:39074 name: MOPS is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:39075 name: 3-(N-morpholino)propanesulfonate def: "A MOPS that has formula C7H14NO4S." [] synonym: "3-morpholin-4-ylpropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)CCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "C7H14NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1/fC7H14NO4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLFYONBTKHTER-IJIIAEGMCA" RELATED InChIKey [ChEBI:] xref: Gmelin:2535461 "Gmelin Registry Number" is_a: CHEBI:39074 ! MOPS relationship: is_conjugate_base_of CHEBI:39076 ! 3-(N-morpholiniumyl)propanesulfonate relationship: is_conjugate_base_of CHEBI:44115 ! 3-(N-morpholino)propanesulfonic acid [Term] id: CHEBI:39076 name: 3-(N-morpholiniumyl)propanesulfonate def: "A MOPS that has formula C7H15NO4S." [] synonym: "3-morpholin-4-ium-4-ylpropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+]1(CCCS([O-])(=O)=O)CCOCC1" RELATED SMILES [ChEBI:] synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLFYONBTKHTER-FZOZFQFYCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:39074 ! MOPS relationship: is_conjugate_acid_of CHEBI:39075 ! 3-(N-morpholino)propanesulfonate relationship: is_tautomer_of CHEBI:44115 ! 3-(N-morpholino)propanesulfonic acid [Term] id: CHEBI:39077 name: eosin b def: "An organic sodium salt that has formula C10H8Br2N2O9.2Na." [] synonym: "2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt" EXACT IUPAC_NAME [ChemIDplus:] synonym: "[Na+].[Na+].[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C.I. Acid Red 91" RELATED [ChemIDplus:] synonym: "C10H8Br2N2O9.2Na" RELATED FORMULA [ChemIDplus:] synonym: "Dibromodinitrofluorescein sodium" RELATED [ChemIDplus:] synonym: "InChI=1/C20H8Br2N2O9.2Na/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20;;/h1-6,25-26H;;/q;2*+1/p-2/fC20H6Br2N2O9.2Na/h25-26h;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=QGAYMQGSQUXCQO-SUHFVLCUCW" RELATED InChIKey [ChEBI:] synonym: "Saffrosine" RELATED [ChemIDplus:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-, disodium salt" RELATED [ChemIDplus:] xref: ChemIDplus:548-24-3 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_functional_parent CHEBI:31624 ! fluorescein [Term] id: CHEBI:39078 name: bromoeosin alt_id: CHEBI:528535 def: "An organobromine compound that has formula C20H8Br4O5." [] synonym: "2',4',5',7'-tetrabromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2',4',5',7'-Tetrabromofluorescein" RELATED [ChemIDplus:] synonym: "C20H8Br4O5" RELATED FORMULA [ChemIDplus:] synonym: "D & C Red no. 21" RELATED [ChemIDplus:] synonym: "InChI=1/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=DBZJJPROPLPMSN-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Japan Red 223" RELATED [ChemIDplus:] synonym: "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3ccccc23)c1Br" RELATED SMILES [ChEBI:] synonym: "Solvent Red 43" RELATED [ChemIDplus:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,2',4',5',7'-tetrabromo-3',6'-dihydroxy-" RELATED [ChemIDplus:] xref: Beilstein:63410 "Beilstein Registry Number" xref: ChemIDplus:15086-94-9 "CAS Registry Number" is_a: CHEBI:37141 ! organobromine compound relationship: has_functional_parent CHEBI:31624 ! fluorescein [Term] id: CHEBI:39079 name: linkable PD173955 analogue synonym: "2-{[3-(aminomethyl)phenyl]amino}-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17Cl2N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c2nc(Nc3cccc(CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=NUQCXBVHWKCTQL-HXTKINSTCV" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:49791 ! PD173955 [Term] id: CHEBI:39080 name: linkable vandetanib analogue synonym: "7-(4-aminobutoxy)-N-(4-bromo-2-fluorophenyl)-6-methoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H20BrFN4O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=PPTAONFDHQEUMZ-LNNLXFCOCR" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:49960 ! vandetanib [Term] id: CHEBI:39081 name: linkable sunitinib analogue synonym: "C19H21FN4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/b14-9-/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJVJBYFEMNIAJZ-NNLOQTDJDB" RELATED InChIKey [ChEBI:] synonym: "N-(3-aminopropyl)-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:38940 ! sunitinib [Term] id: CHEBI:39082 name: linkable staurosporine analogue synonym: "1-amino-N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-2,5,8,11-tetraoxatetradecan-14-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H43N5O8" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)NC(=O)CCOCCOCCOCCOCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/t25-,29-,35-,37+/m1/s1/f/h39-40H" RELATED InChI [ChEBI:] synonym: "InChIKey=DTWUHUOPQPMWEM-YHDWCJKPDH" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15738 ! staurosporine [Term] id: CHEBI:39083 name: linkable imatinib analogue synonym: "4-{[4-(2-aminoethyl)piperazin-1-yl]methyl}-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H34N8O" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)/f/h34,36H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYQHZALGPJRESJ-XWQTZBKQCG" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:45783 ! imatinib [Term] id: CHEBI:39084 name: linkable gefitinib analogue synonym: "6-(3-aminopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18ClFN4O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJCUTMPLJMWBTB-LQFNOIFHCS" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:49668 ! gefitinib [Term] id: CHEBI:39085 name: linkable pelitinib analogue synonym: "6-amino-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25ClFN5O2" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)/f/h30-31H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJCJFPLICHHEEL-PUXXYCQMCZ" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:38927 ! pelitinib [Term] id: CHEBI:39086 name: linkable Ro 320-1195 analogue synonym: "[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19FN4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IWTHDTIMGKIRDQ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "linkable Ro-320-1195 analogue" RELATED [ChEBI:] synonym: "NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:45116 ! Ro 320-1195 [Term] id: CHEBI:39087 name: sulfurous acid derivative is_a: CHEBI:33424 ! sulfur oxoacid derivative [Term] id: CHEBI:39088 name: sulfite ester synonym: "sulfite ester" EXACT [ChEBI:] synonym: "sulfite esters" RELATED [ChEBI:] is_a: CHEBI:26823 ! sulfites is_a: CHEBI:35701 ! ester is_a: CHEBI:39087 ! sulfurous acid derivative [Term] id: CHEBI:39089 name: cyclic sulfite ester synonym: "cyclic sulfite ester" EXACT [ChEBI:] synonym: "cyclic sulfite esters" RELATED [ChEBI:] is_a: CHEBI:39088 ! sulfite ester [Term] id: CHEBI:39090 name: phenylpyrazole insecticide synonym: "phenylpyrazole insecticides" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:38879 ! 1-phenylpyrazole relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:39091 name: acrinathrin def: "A cyclopropanecarboxylate ester that has formula C26H21F6NO5." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-{(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-en-1-yl}cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrinathrin" EXACT [ChemIDplus:] synonym: "C26H21F6NO5" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H](\\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLFSVIMMRPNPFK-WEQBUNFVBO" RELATED InChIKey [ChEBI:] xref: Beilstein:9301805 "Beilstein Registry Number" xref: ChemIDplus:101007-06-1 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:39258 ! diphenyl ether relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:39092 name: organophosphorus nematicide synonym: "organophosphorus nematicides" RELATED [ChEBI:] is_a: CHEBI:39093 ! organophosphorus pesticide relationship: has_role CHEBI:25491 ! nematicide [Term] id: CHEBI:39093 name: organophosphorus pesticide synonym: "organophosphorus pesticides" RELATED [ChEBI:] is_a: CHEBI:25710 ! organophosphorus compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:39094 name: organophosphate nematicide synonym: "organophosphate nematicides" RELATED [ChEBI:] is_a: CHEBI:39092 ! organophosphorus nematicide [Term] id: CHEBI:39095 name: delta-hexachlorocyclohexane def: "A hexachlorocyclohexane that has formula C6H6Cl6." [] synonym: "(1alpha,2alpha,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "(1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl" RELATED SMILES [ChEBI:] synonym: "delta-benzene hexachloride" RELATED [ChemIDplus:] synonym: "delta-BHC" RELATED [NIST Chemistry WebBook:] synonym: "delta-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "delta-lindane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-GPIVLXJGBO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1907334 "Beilstein Registry Number" xref: ChemIDplus:319-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:319-86-8 "CAS Registry Number" is_a: CHEBI:24536 ! hexachlorocyclohexane [Term] id: CHEBI:39096 name: alpha-hexachlorocyclohexane def: "A hexachlorocyclohexane that has formula C6H6Cl6." [] synonym: "(1alpha,2alpha,3beta,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [ChEBI:] synonym: "(1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "alpha-BHC" RELATED [ChemIDplus:] synonym: "alpha-HCH" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hexachlorane" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "alpha-lindane" RELATED [NIST Chemistry WebBook:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLYXXMFPNIAWKQ-SHFUYGGZBU" RELATED InChIKey [ChEBI:] xref: Beilstein:1907336 "Beilstein Registry Number" xref: ChemIDplus:319-84-6 "CAS Registry Number" xref: Gmelin:794031 "Gmelin Registry Number" xref: NIST Chemistry WebBook:319-84-6 "CAS Registry Number" is_a: CHEBI:24536 ! hexachlorocyclohexane [Term] id: CHEBI:39097 name: benzotriazine synonym: "benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:86089-80-7 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:50893 ! azaarene is_a: CHEBI:51361 ! benzotriazines [Term] id: CHEBI:39098 name: pyrethrins def: "The active insecticidal constituents of Chrysanthemum cinerariifolium flowers." [] synonym: "pyrethrins" EXACT [ChemIDplus:] xref: ChemIDplus:8003-34-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:39100 ! (+)-trans-chrysanthemic acid relationship: has_role CHEBI:22917 ! phytogenic insecticide [Term] id: CHEBI:39099 name: calcium(1+) def: "A calcium cation that has formula Ca." [] synonym: "[Ca+]" RELATED SMILES [ChEBI:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "Ca(+)" RELATED [IUPAC:] synonym: "calcium cation" RELATED [NIST Chemistry WebBook:] synonym: "calcium ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "calcium monocation" RELATED [ChEBI:] synonym: "calcium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ca/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMNMMCDWTVNSP-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Gmelin:75319 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14102-48-8 "CAS Registry Number" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:39123 ! calcium cation [Term] id: CHEBI:39100 name: (+)-trans-chrysanthemic acid def: "A trans-chrysanthemic acid that has formula C10H16O2." [] synonym: "(+)-(1R,3R)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(+)-trans-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "(+)-trans-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1R-trans)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "chrysanthemic acid d-trans-form" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-DBYRXIBIDW" RELATED InChIKey [ChEBI:] xref: Beilstein:4904351 "Beilstein Registry Number" xref: ChemIDplus:2043419 "Beilstein Registry Number" xref: ChemIDplus:4638-92-0 "CAS Registry Number" xref: LIPID MAPS:LMPR0102060001 "LIPID MAPS instance" is_a: CHEBI:39101 ! trans-chrysanthemic acid relationship: is_enantiomer_of CHEBI:39102 ! (-)-trans-chrysanthemic acid [Term] id: CHEBI:39101 name: trans-chrysanthemic acid synonym: "(1R,3R)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "chrysanthemic acid dl-trans-form" RELATED [ChemIDplus:] synonym: "rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-(1)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-Chrysanthemumsaeure" RELATED [ChEBI:] xref: Beilstein:3196385 "Beilstein Registry Number" xref: ChemIDplus:705-16-8 "CAS Registry Number" is_a: CHEBI:3680 ! chrysanthemic acid [Term] id: CHEBI:39102 name: (-)-trans-chrysanthemic acid def: "A trans-chrysanthemic acid that has formula C10H16O2." [] synonym: "(-)-trans-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "(-)-trans-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-trans)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-ATTKCSSXDK" RELATED InChIKey [ChEBI:] synonym: "l-trans-chrysanthemic acid" RELATED [ChemIDplus:] xref: Beilstein:4904352 "Beilstein Registry Number" xref: ChemIDplus:1862973 "Beilstein Registry Number" xref: ChemIDplus:2259-14-5 "CAS Registry Number" is_a: CHEBI:39101 ! trans-chrysanthemic acid relationship: is_enantiomer_of CHEBI:39100 ! (+)-trans-chrysanthemic acid [Term] id: CHEBI:39103 name: cis-chrysanthemic acid synonym: "(1R,3S)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "chrysanthemic acid dl-cis-form" RELATED [ChemIDplus:] synonym: "cis-(1)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3196386 "Beilstein Registry Number" xref: ChemIDplus:2935-23-1 "CAS Registry Number" is_a: CHEBI:3680 ! chrysanthemic acid [Term] id: CHEBI:39104 name: (+)-cis-chrysanthemic acid def: "A cis-chrysanthemic acid that has formula C10H16O2." [] synonym: "(+)-cis-chrysanthemumic acid" RELATED [ChemIDplus:] synonym: "(+)-cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(1R)-cis-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(1R,3S)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3S)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(1R-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "cis-(+)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-QKYKFHKNDK" RELATED InChIKey [ChEBI:] xref: Beilstein:4662487 "Beilstein Registry Number" xref: ChemIDplus:2043420 "Beilstein Registry Number" xref: ChemIDplus:26771-11-9 "CAS Registry Number" is_a: CHEBI:39103 ! cis-chrysanthemic acid relationship: is_enantiomer_of CHEBI:39105 ! (-)-cis-chrysanthemic acid [Term] id: CHEBI:39105 name: (-)-cis-chrysanthemic acid def: "A cis-chrysanthemic acid that has formula C10H16O2." [] synonym: "(-)-cis-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "(-)-cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(1S,3R)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S-cis)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOPRKKSAJMMEW-UMRFOTOCDG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2326292 "Beilstein Registry Number" xref: ChemIDplus:26771-06-2 "CAS Registry Number" is_a: CHEBI:39103 ! cis-chrysanthemic acid relationship: is_enantiomer_of CHEBI:39104 ! (+)-cis-chrysanthemic acid [Term] id: CHEBI:39106 name: pyrene alt_id: CHEBI:116585 alt_id: CHEBI:29860 alt_id: CHEBI:34940 def: "An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system." [] synonym: "benzo[def]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "beta-pyrene" RELATED [NIST Chemistry WebBook:] synonym: "C16H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cc2ccc3cccc4ccc(c1)c2c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BBEAQIROQSPTKN-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Pyren" RELATED [ChemIDplus:] synonym: "Pyrene" EXACT [KEGG COMPOUND:] synonym: "pyrene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1307225 "Beilstein Registry Number" xref: ChemIDplus:129-00-0 "CAS Registry Number" xref: CiteXplore:7561049 "PubMed citation" xref: Gmelin:84203 "Gmelin Registry Number" xref: KEGG COMPOUND:129-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C14335 "KEGG COMPOUND" xref: NIST Chemistry WebBook:129-00-0 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:39107 name: pyrethrolone def: "A beta-oxyketone that has formula C11H14O2." [] synonym: "4-hydroxy-3-methyl-2-(penta-2,4-dien-1-yl)cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methyl-2-penta-2,4-dien-1-ylcyclopent-2-en-1-one" RELATED [IUPAC:] synonym: "[H]C(CC1=C(C)C(O)CC1=O)=C([H])C=C" RELATED SMILES [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IVGYSSJKFLEVIX-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "pyrethrolone" EXACT [ChemIDplus:] xref: Beilstein:2208017 "Beilstein Registry Number" xref: ChemIDplus:487-67-2 "CAS Registry Number" is_a: CHEBI:36132 ! alicyclic ketone is_a: CHEBI:52397 ! beta-oxyketone [Term] id: CHEBI:39109 name: (E)-pyrethrolone def: "A pyrethrolone that has formula C11H14O2." [] synonym: "4-hydroxy-3-methyl-2-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C\\C=C)C(=O)CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=IVGYSSJKFLEVIX-SNAWJCMRBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2208019 "Beilstein Registry Number" is_a: CHEBI:39107 ! pyrethrolone [Term] id: CHEBI:39110 name: (Z)-pyrethrolone def: "A pyrethrolone that has formula C11H14O2." [] synonym: "4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C/C=C)C(=O)CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=IVGYSSJKFLEVIX-PLNGDYQABO" RELATED InChIKey [ChEBI:] xref: Beilstein:2208018 "Beilstein Registry Number" is_a: CHEBI:39107 ! pyrethrolone [Term] id: CHEBI:39111 name: (Z,S)-pyrethrolone def: "A (Z)-pyrethrolone that has formula C11H14O2." [] synonym: "(4S)-4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C/C=C)C(=O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVGYSSJKFLEVIX-LWTINBJPBK" RELATED InChIKey [ChEBI:] xref: Beilstein:2555216 "Beilstein Registry Number" is_a: CHEBI:39110 ! (Z)-pyrethrolone [Term] id: CHEBI:39112 name: bosutinib alt_id: CHEBI:162111 def: "A N-methylpiperazine that has formula C26H29Cl2N5O3." [] synonym: "4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile" RELATED [ChemIDplus:] synonym: "4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Bosutinib" EXACT [ChemIDplus:] synonym: "C26H29Cl2N5O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBPYILGKFZZVDX-VJSLDGLSCL" RELATED InChIKey [ChEBI:] synonym: "SKI 606" RELATED [ChemIDplus:] synonym: "SKI-606" RELATED [ChemIDplus:] xref: Beilstein:9100307 "Beilstein Registry Number" xref: NIST Chemistry WebBook:380843-75-4 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:39113 name: jasmolin I def: "A pyrethrin that has formula C21H30O3." [] synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H30O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZKIRHFOLVYKFT-VUMXUWRFBR" RELATED InChIKey [ChEBI:] synonym: "Jasmolin I" EXACT [ChemIDplus:] xref: Beilstein:2162077 "Beilstein Registry Number" xref: ChemIDplus:4466-14-2 "CAS Registry Number" is_a: CHEBI:39098 ! pyrethrins [Term] id: CHEBI:39114 name: jasmolin II def: "A pyrethrin that has formula C22H30O5." [] synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H30O5" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\\C=C(/C)C(=O)OC)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKNSDDMJXANVMK-XIGJTORUBD" RELATED InChIKey [ChEBI:] synonym: "Jasmolin II" EXACT [ChemIDplus:] xref: Beilstein:2180906 "Beilstein Registry Number" xref: ChemIDplus:1172-63-0 "CAS Registry Number" is_a: CHEBI:39098 ! pyrethrins [Term] id: CHEBI:39115 name: (+)-trans-(S)-allethrin def: "A (+)-trans-allethrin that has formula C19H26O3." [] synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "(S)-3-allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "bioallethrin S-cyclopentenyl" RELATED [ChEBI:] synonym: "bioallethrin S-cyclopentenyl isomer" RELATED [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-PVAVHDDUBR" RELATED InChIKey [ChEBI:] synonym: "S-bioallethrin" RELATED [ChemIDplus:] synonym: "trans-(+)-allethrin" RELATED [ChemIDplus:] xref: ChemIDplus:2059862 "Beilstein Registry Number" xref: ChemIDplus:28434-00-6 "CAS Registry Number" is_a: CHEBI:39118 ! (+)-trans-allethrin relationship: is_enantiomer_of CHEBI:39121 ! (-)-trans-(R)-allethrin [Term] id: CHEBI:39116 name: pyrethroid ester insecticide synonym: "pyrethroid ester insecticides" RELATED [ChEBI:] is_a: CHEBI:26413 ! pyrethroid insecticide [Term] id: CHEBI:39117 name: trans-allethrin synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:34572 ! allethrin relationship: has_functional_parent CHEBI:39101 ! trans-chrysanthemic acid [Term] id: CHEBI:39118 name: (+)-trans-allethrin def: "A trans-allethrin that has formula C19H26O3." [] synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl trans-(+)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "d-trans-allethrin" RELATED [ChemIDplus:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-AQYZNVCMBM" RELATED InChIKey [ChEBI:] xref: Beilstein:2702992 "Beilstein Registry Number" xref: ChemIDplus:28057-48-9 "CAS Registry Number" is_a: CHEBI:39117 ! trans-allethrin relationship: has_functional_parent CHEBI:39100 ! (+)-trans-chrysanthemic acid [Term] id: CHEBI:39119 name: (+)-trans-(R)-allethrin def: "A (+)-trans-allethrin that has formula C19H26O3." [] synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-OIISXLGYBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3214668 "Beilstein Registry Number" is_a: CHEBI:39118 ! (+)-trans-allethrin relationship: is_enantiomer_of CHEBI:39122 ! (-)-trans-(S)-allethrin [Term] id: CHEBI:39120 name: (-)-trans-allethrin def: "A trans-allethrin that has formula C19H26O3." [] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-DRXWIORDBY" RELATED InChIKey [ChEBI:] xref: Beilstein:7113139 "Beilstein Registry Number" is_a: CHEBI:39117 ! trans-allethrin relationship: has_functional_parent CHEBI:39102 ! (-)-trans-chrysanthemic acid [Term] id: CHEBI:39121 name: (-)-trans-(R)-allethrin def: "A (-)-trans-allethrin that has formula C19H26O3." [] synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-USXIJHARBL" RELATED InChIKey [ChEBI:] xref: Beilstein:3214672 "Beilstein Registry Number" is_a: CHEBI:39120 ! (-)-trans-allethrin relationship: is_enantiomer_of CHEBI:39115 ! (+)-trans-(S)-allethrin [Term] id: CHEBI:39122 name: (-)-trans-(S)-allethrin def: "A (-)-trans-allethrin that has formula C19H26O3." [] synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-BHYGNILZBU" RELATED InChIKey [ChEBI:] xref: Beilstein:3214673 "Beilstein Registry Number" is_a: CHEBI:39120 ! (-)-trans-allethrin relationship: is_enantiomer_of CHEBI:39119 ! (+)-trans-(R)-allethrin [Term] id: CHEBI:39123 name: calcium cation synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "calcium cation" EXACT [ChEBI:] synonym: "calcium cations" RELATED [ChEBI:] is_a: CHEBI:33513 ! alkaline earth cation is_a: CHEBI:39124 ! calcium ion [Term] id: CHEBI:39124 name: calcium ion synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "calcium ion" EXACT [ChEBI:] synonym: "calcium ions" RELATED [ChEBI:] is_a: CHEBI:35155 ! elemental calcium [Term] id: CHEBI:39125 name: barium cation synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "barium cation" EXACT [ChEBI:] synonym: "barium cations" RELATED [ChEBI:] is_a: CHEBI:33513 ! alkaline earth cation is_a: CHEBI:39126 ! barium ion [Term] id: CHEBI:39126 name: barium ion synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "barium ion" EXACT [ChEBI:] synonym: "barium ions" RELATED [ChEBI:] is_a: CHEBI:37134 ! elemental barium [Term] id: CHEBI:39127 name: magnesium cation is_a: CHEBI:33513 ! alkaline earth cation is_a: CHEBI:39128 ! magnesium ion [Term] id: CHEBI:39128 name: magnesium ion is_a: CHEBI:33973 ! elemental magnesium [Term] id: CHEBI:39129 name: strontium cation synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "strontium cation" EXACT [ChEBI:] synonym: "strontium cations" RELATED [ChEBI:] is_a: CHEBI:33513 ! alkaline earth cation is_a: CHEBI:39130 ! strontium ion [Term] id: CHEBI:39130 name: strontium ion synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "strontium ion" EXACT [ChEBI:] synonym: "strontium ions" RELATED [ChEBI:] is_a: CHEBI:39131 ! elemental strontium [Term] id: CHEBI:39131 name: elemental strontium is_a: CHEBI:37131 ! strontium molecular entity [Term] id: CHEBI:39132 name: beryllium cation synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "beryllium cations" RELATED [ChEBI:] is_a: CHEBI:33513 ! alkaline earth cation is_a: CHEBI:39133 ! beryllium ion [Term] id: CHEBI:39133 name: beryllium ion synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "beryllium ions" RELATED [ChEBI:] is_a: CHEBI:33785 ! monoatomic beryllium [Term] id: CHEBI:39134 name: cis-allethrin synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:34572 ! allethrin [Term] id: CHEBI:39135 name: (+)-cis-allethrin def: "A cis-allethrin that has formula C19H26O3." [] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-NZEUDUFCBB" RELATED InChIKey [ChEBI:] xref: Beilstein:7113138 "Beilstein Registry Number" is_a: CHEBI:39134 ! cis-allethrin relationship: has_functional_parent CHEBI:39104 ! (+)-cis-chrysanthemic acid [Term] id: CHEBI:39136 name: (+)-cis-(S)-allethrin def: "A (+)-cis-allethrin that has formula C19H26O3." [] synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-XIRDDKMYBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2059863 "Beilstein Registry Number" is_a: CHEBI:39135 ! (+)-cis-allethrin relationship: is_enantiomer_of CHEBI:39140 ! (-)-cis-(R)-allethrin [Term] id: CHEBI:39137 name: (+)-cis-(R)-allethrin def: "A (+)-cis-allethrin that has formula C19H26O3." [] synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-UAGQMJEPBL" RELATED InChIKey [ChEBI:] xref: Beilstein:3214669 "Beilstein Registry Number" is_a: CHEBI:39135 ! (+)-cis-allethrin relationship: is_enantiomer_of CHEBI:39139 ! (-)-cis-(S)-allethrin [Term] id: CHEBI:39138 name: (-)-cis-allethrin def: "A cis-allethrin that has formula C19H26O3." [] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-NZIKIWFDBF" RELATED InChIKey [ChEBI:] is_a: CHEBI:39134 ! cis-allethrin relationship: has_functional_parent CHEBI:39105 ! (-)-cis-chrysanthemic acid [Term] id: CHEBI:39139 name: (-)-cis-(S)-allethrin def: "A (-)-cis-allethrin that has formula C19H26O3." [] synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-HYVNUMGLBD" RELATED InChIKey [ChEBI:] xref: Beilstein:3214671 "Beilstein Registry Number" is_a: CHEBI:39138 ! (-)-cis-allethrin relationship: is_enantiomer_of CHEBI:39137 ! (+)-cis-(R)-allethrin [Term] id: CHEBI:39140 name: (-)-cis-(R)-allethrin def: "A (-)-cis-allethrin that has formula C19H26O3." [] synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCVAOQKBXKSDMS-DJIMGWMZBO" RELATED InChIKey [ChEBI:] xref: Beilstein:3214670 "Beilstein Registry Number" is_a: CHEBI:39138 ! (-)-cis-allethrin relationship: is_enantiomer_of CHEBI:39136 ! (+)-cis-(S)-allethrin [Term] id: CHEBI:39141 name: Bronsted acid def: "A molecular entity capable of donating a hydron to an acceptor (Bronsted base)." [] synonym: "acide de Bronsted" RELATED [IUPAC:] synonym: "Bronsted acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bronsted-Saeure" RELATED [ChEBI:] synonym: "donneur d'hydron" RELATED [IUPAC:] synonym: "hydron donor" RELATED [IUPAC:] is_a: CHEBI:17891 ! donor is_a: CHEBI:37527 ! acid [Term] id: CHEBI:39142 name: Bronsted base def: "A molecular entity capable of accepting a hydron from a donor (Bronsted acid)." [] synonym: "accepteur d'hydron" RELATED [IUPAC:] synonym: "base de Bronsted" RELATED [IUPAC:] synonym: "Bronsted base" EXACT IUPAC_NAME [IUPAC:] synonym: "Bronsted-Base" RELATED [ChEBI:] synonym: "hydron acceptor" RELATED [IUPAC:] is_a: CHEBI:15339 ! acceptor is_a: CHEBI:22695 ! base [Term] id: CHEBI:39143 name: Lewis acid def: "A molecular entity that is an electron-pair acceptor and therefore able to form a covalent bond with an electron-pair donor (Lewis base), thereby producing a Lewis adduct." [] synonym: "accepteur d'une paire d'electrons" RELATED [IUPAC:] synonym: "acide de Lewis" RELATED [IUPAC:] synonym: "electron acceptor" RELATED [ChEBI:] synonym: "electron-pair acceptor" RELATED [IUPAC:] synonym: "Lewis acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis-Saeure" RELATED [ChEBI:] is_a: CHEBI:15339 ! acceptor is_a: CHEBI:37527 ! acid [Term] id: CHEBI:39144 name: Lewis base def: "A molecular entity able to provide a pair of electrons and thus capable of forming a covalent bond with an electron-pair acceptor (Lewis acid), thereby producing a Lewis adduct." [] synonym: "base de Lewis" RELATED [IUPAC:] synonym: "donneur d'une paire d'electrons" RELATED [ChEBI:] synonym: "electron donor" RELATED [ChEBI:] synonym: "Lewis base" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis-Base" RELATED [ChEBI:] is_a: CHEBI:17891 ! donor is_a: CHEBI:22695 ! base [Term] id: CHEBI:39146 name: trichostatin synonym: "trichostatin" EXACT [ChEBI:] synonym: "trichostatins" RELATED [ChEBI:] is_a: CHEBI:49319 ! carbocyclic antibiotic [Term] id: CHEBI:39147 name: trichostatin C def: "A O-amino sugar that has formula C23H32N2O8." [] synonym: "1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(4-(dimethylamino)phenyl)-N-(beta-D-glucopyranosyloxy)-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus:] synonym: "C23H32N2O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23+/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=YECWTLGLNDDPGE-NOLYXQDVDO" RELATED InChIKey [ChEBI:] synonym: "Trichostatin C" EXACT [ChemIDplus:] xref: Beilstein:9234979 "Beilstein Registry Number" xref: ChemIDplus:68676-88-0 "CAS Registry Number" is_a: CHEBI:39146 ! trichostatin is_a: CHEBI:51476 ! O-amino sugar relationship: has_functional_parent CHEBI:46024 ! trichostatin A [Term] id: CHEBI:39148 name: trichostatin B def: "A trichostatin that has formula C51H63FeN6O9." [] synonym: "C51H63FeN6O9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO[Fe](ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C17H21N2O3.Fe/c3*1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4;/h3*5-11,13H,1-4H3,(H-,18,20,22);/q3*-1;+3/b3*10-5+,12-11+;/t3*13-;/m111./s1/f/h3*18H;" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWHYHPOGZUENL-PBICQYNSDA" RELATED InChIKey [ChEBI:] synonym: "tris[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-(hydroxy-kappaO)-4,6-dimethyl-7-oxohepta-2,4-dienamidato-kappaO]iron" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:39146 ! trichostatin [Term] id: CHEBI:39150 name: 4-oxopentanoate def: "An oxopentanoate that has formula C5H7O3." [] synonym: "4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOOXCMJARBKPKM-SLYSZZATCV" RELATED InChIKey [ChEBI:] xref: Beilstein:3537533 "Beilstein Registry Number" xref: Gmelin:325844 "Gmelin Registry Number" is_a: CHEBI:25798 ! oxopentanoate relationship: is_conjugate_base_of CHEBI:45630 ! 4-oxopentanoic acid [Term] id: CHEBI:39152 name: mercury difulminate def: "An organomercury compound that has formula C2HgN2O2." [] synonym: "bis[(oxidoazanylidyne)methyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HgN2O2" RELATED FORMULA [ChEBI:] synonym: "fulminate of mercury" RELATED [ChemIDplus:] synonym: "fulminic acid, mercury(2+) salt" RELATED [ChemIDplus:] synonym: "fulminic acid, mercury(II) salt" RELATED [ChemIDplus:] synonym: "Hg(CNO)2" RELATED [ChEBI:] synonym: "InChI=1/2CNO.Hg/c2*1-2-3;" RELATED InChI [ChEBI:] synonym: "InChIKey=MHWLNQBTOIYJJP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Knallquecksilber" RELATED [ChEBI:] synonym: "mercury difulminate" EXACT [ChemIDplus:] synonym: "mercury fulminate" RELATED [ChemIDplus:] synonym: "mercury(II) fulminate" RELATED [ChemIDplus:] synonym: "O-N#C-Hg-C#N-O" RELATED [ChEBI:] synonym: "O=N#C[Hg]C#N=O" RELATED SMILES [ChEBI:] synonym: "Quecksilber(II)-fulminat" RELATED [ChEBI:] xref: ChemIDplus:628-86-4 "CAS Registry Number" xref: Gmelin:139745 "Gmelin Registry Number" xref: Gmelin:217873 "Gmelin Registry Number" is_a: CHEBI:25706 ! organomercury compound [Term] id: CHEBI:39153 name: 5-oxopentanoic acid alt_id: CHEBI:2115 alt_id: CHEBI:39151 def: "An oxopentanoic acid that has formula C5H8O3." [] synonym: "4-formylbutyric acid" RELATED [ChemIDplus:] synonym: "5-Oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxovaleric acid" RELATED [ChEBI:] synonym: "[H]C(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VBKPPDYGFUZOAJ-QDQILVOLCV" RELATED InChIKey [ChEBI:] xref: Beilstein:1747012 "Beilstein Registry Number" xref: ChemIDplus:5746-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C03273 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060161 "LIPID MAPS instance" is_a: CHEBI:25799 ! oxopentanoic acid is_a: CHEBI:26643 ! semialdehyde relationship: is_conjugate_acid_of CHEBI:16120 ! 5-oxopentanoate [Term] id: CHEBI:39154 name: chlorocyclohexane is_a: CHEBI:39155 ! chlorocycloalkane relationship: has_parent_hydride CHEBI:29005 ! cyclohexane [Term] id: CHEBI:39155 name: chlorocycloalkane is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:39156 name: monochlorocyclohexane def: "A chlorocyclohexane that has formula C6H11Cl." [] synonym: "C6H11Cl" RELATED FORMULA [ChEBI:] synonym: "Chlorcyclohexan" RELATED [ChEBI:] synonym: "chlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorzyklohexan" RELATED [ChEBI:] synonym: "ClC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "cyclohexyl chloride" RELATED [ChemIDplus:] synonym: "InChI=1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNFUYWDGSFDHCW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "monochlorocyclohexane" EXACT [NIST Chemistry WebBook:] xref: ChemIDplus:1900796 "Beilstein Registry Number" xref: ChemIDplus:542-18-7 "CAS Registry Number" xref: Gmelin:49925 "Gmelin Registry Number" xref: NIST Chemistry WebBook:542-18-7 "CAS Registry Number" is_a: CHEBI:39154 ! chlorocyclohexane [Term] id: CHEBI:39157 name: trichostatic acid def: "A 7-oxo monocarboxylic acid that has formula C17H21NO3." [] synonym: "(+-)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxo-2,4-heptadienoic acid" RELATED [ChemIDplus:] synonym: "(2E,4E)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKEITMNFEJHFCX-AHJVKDIFDX" RELATED InChIKey [ChEBI:] synonym: "trichostatic acid" EXACT [ChemIDplus:] xref: Beilstein:2386556 "Beilstein Registry Number" xref: ChemIDplus:114127-17-2 "CAS Registry Number" is_a: CHEBI:35983 ! 7-oxo monocarboxylic acid [Term] id: CHEBI:39158 name: (R)-trichostatic acid def: "A trichostatic acid that has formula C17H21NO3." [] synonym: "(+)-trichostatic acid" RELATED [ChEBI:] synonym: "(+)-Trichostatsaeure" RELATED [ChEBI:] synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKEITMNFEJHFCX-LZDVWINRDI" RELATED InChIKey [ChEBI:] xref: Beilstein:5284073 "Beilstein Registry Number" xref: Beilstein:6893749 "Beilstein Registry Number" is_a: CHEBI:39157 ! trichostatic acid relationship: is_enantiomer_of CHEBI:39159 ! (S)-trichostatic acid [Term] id: CHEBI:39159 name: (S)-trichostatic acid def: "A trichostatic acid that has formula C17H21NO3." [] synonym: "(-)-trichostatic acid" RELATED [ChEBI:] synonym: "(-)-Trichostatsaeure" RELATED [ChEBI:] synonym: "(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKEITMNFEJHFCX-XJLDGSLXDE" RELATED InChIKey [ChEBI:] xref: Beilstein:5284074 "Beilstein Registry Number" is_a: CHEBI:39157 ! trichostatic acid relationship: is_enantiomer_of CHEBI:39158 ! (R)-trichostatic acid [Term] id: CHEBI:39160 name: trichostatin D def: "A O-amino sugar that has formula C23H32N2O8." [] synonym: "1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "C23H32N2O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=YECWTLGLNDDPGE-IPMKWXIXDO" RELATED InChIKey [ChEBI:] xref: Beilstein:8657680 "Beilstein Registry Number" is_a: CHEBI:39146 ! trichostatin is_a: CHEBI:51476 ! O-amino sugar relationship: has_functional_parent CHEBI:46024 ! trichostatin A [Term] id: CHEBI:39161 name: 1,1,1-trichloro-2,2-diphenylethane def: "An organochlorine compound that has formula C14H11Cl3." [] synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(2,2,2-trichloroethylidene)bisbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(2,2,2-trichloroethylidene)dibenzene" RELATED [ChemIDplus:] synonym: "1,1,1-trichloro-2,2-diphenylethane" EXACT [ChemIDplus:] synonym: "1,1-diphenyl-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-diphenyl-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "C14H11Cl3" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "DPE" RELATED [ChemIDplus:] synonym: "DPT" RELATED [ChemIDplus:] synonym: "InChI=1/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZADGQTHIZZOKGE-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1963701 "Beilstein Registry Number" xref: ChemIDplus:2971-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2971-22-4 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_parent_hydride CHEBI:38884 ! diphenylmethane [Term] id: CHEBI:39162 name: (R)-nicotine alt_id: CHEBI:106228 def: "A nicotine that has formula C10H14N2." [] synonym: "(+)-nicotine" RELATED [ChemIDplus:] synonym: "(R)-3-(1-methyl-2-pyrrolidinyl)pyridine" RELATED [ChemIDplus:] synonym: "3-[(2R)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCN1C)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "C10H14N2" RELATED FORMULA [ChEBI:] synonym: "d-nicotine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNICXCGAKADSCV-SNVBAGLBBD" RELATED InChIKey [ChEBI:] synonym: "pseudonicotine" RELATED [ChemIDplus:] xref: Beilstein:82110 "Beilstein Registry Number" xref: ChemIDplus:25162-00-9 "CAS Registry Number" xref: ChemIDplus:4666243 "Beilstein Registry Number" is_a: CHEBI:18723 ! nicotine relationship: is_enantiomer_of CHEBI:17688 ! (S)-nicotine [Term] id: CHEBI:39163 name: acetamiprid def: "A pyridine that has formula C10H11ClN4." [] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)C(C)=NC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WCXDHFDTOYPNIE-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus:] synonym: "N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8546705 "Beilstein Registry Number" xref: ChemIDplus:160430-64-8 "CAS Registry Number" is_a: CHEBI:26421 ! pyridines relationship: has_functional_parent CHEBI:39174 ! 2-chloropyridine [Term] id: CHEBI:39164 name: (E)-acetamiprid alt_id: CHEBI:528877 def: "An acetamiprid that has formula C10H11ClN4." [] synonym: "(1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus:] synonym: "(E)-N-(6-chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine" RELATED [ChemIDplus:] synonym: "Acetamiprid" RELATED [ChemIDplus:] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)C(\\C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=WCXDHFDTOYPNIE-RIYZIHGNBY" RELATED InChIKey [ChEBI:] xref: Beilstein:8315700 "Beilstein Registry Number" xref: ChemIDplus:135410-20-7 "CAS Registry Number" is_a: CHEBI:39163 ! acetamiprid is_a: CHEBI:39167 ! chloropyridyl insecticide [Term] id: CHEBI:39165 name: (Z)-acetamiprid def: "An acetamiprid that has formula C10H11ClN4." [] synonym: "(1Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)C(\\C)=N/C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=WCXDHFDTOYPNIE-ZSOIEALJBB" RELATED InChIKey [ChEBI:] xref: Beilstein:8409860 "Beilstein Registry Number" is_a: CHEBI:39163 ! acetamiprid [Term] id: CHEBI:39166 name: tetraamine synonym: "tetraamines" RELATED [ChEBI:] is_a: CHEBI:51349 ! polyamine [Term] id: CHEBI:39167 name: chloropyridyl insecticide is_a: CHEBI:25705 ! organochlorine insecticide [Term] id: CHEBI:39168 name: (E)-imidacloprid alt_id: CHEBI:528699 def: "An imidacloprid that has formula C9H10ClN5O2." [] synonym: "(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCN\\C2=N/N(=O)=O)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H/b13-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=YWTYJOPNNQFBPC-DLSJENCCDA" RELATED InChIKey [ChEBI:] xref: Beilstein:8069674 "Beilstein Registry Number" is_a: CHEBI:5870 ! imidacloprid [Term] id: CHEBI:39169 name: (Z)-imidacloprid def: "An imidacloprid that has formula C9H10ClN5O2." [] synonym: "(2Z)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCN\\C2=N\\N(=O)=O)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H/b13-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=YWTYJOPNNQFBPC-YEMYVEFVDX" RELATED InChIKey [ChEBI:] xref: Beilstein:8323128 "Beilstein Registry Number" is_a: CHEBI:5870 ! imidacloprid [Term] id: CHEBI:39170 name: (E)-nitenpyram alt_id: CHEBI:528701 def: "A nitenpyram that has formula C11H15ClN4O2." [] synonym: "(1E)-N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine" RELATED [ChemIDplus:] synonym: "(E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-nitenpyram" EXACT [ChemIDplus:] synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:] synonym: "CCN(Cc1ccc(Cl)nc1)C(\\NC)=C\\N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=CFRPSFYHXJZSBI-DHZHZOJOBD" RELATED InChIKey [ChEBI:] synonym: "nitenpyram" RELATED [ChemIDplus:] synonym: "TI 304" RELATED [ChemIDplus:] xref: Beilstein:8489488 "Beilstein Registry Number" xref: ChemIDplus:150824-47-8 "CAS Registry Number" is_a: CHEBI:39167 ! chloropyridyl insecticide is_a: CHEBI:39171 ! nitenpyram [Term] id: CHEBI:39171 name: nitenpyram synonym: "[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFRPSFYHXJZSBI-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8553513 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39174 ! 2-chloropyridine [Term] id: CHEBI:39172 name: monochloropyridine is_a: CHEBI:39173 ! chloropyridine [Term] id: CHEBI:39173 name: chloropyridine def: "Compounds containing a pyridine nucleus substituted with one or more chlorine atoms." [] synonym: "chloropyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:39174 name: 2-chloropyridine alt_id: CHEBI:568103 def: "A monochloropyridine that has formula C5H4ClN." [] synonym: "2-chloropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-chloropyridine" RELATED [NIST Chemistry WebBook:] synonym: "C5H4ClN" RELATED FORMULA [ChEBI:] synonym: "Clc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKDGRDCXVWSXDC-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "o-chloropyridine" RELATED [ChemIDplus:] xref: Beilstein:105788 "Beilstein Registry Number" xref: ChemIDplus:109-09-1 "CAS Registry Number" xref: Gmelin:130818 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-09-1 "CAS Registry Number" is_a: CHEBI:39172 ! monochloropyridine [Term] id: CHEBI:39175 name: thiacloprid def: "A chloropyridyl insecticide that has formula C10H9ClN4S." [] synonym: "(3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide" RELATED [ChemIDplus:] synonym: "C10H9ClN4S" RELATED FORMULA [ChEBI:] synonym: "Calypso" RELATED [ChemIDplus:] synonym: "Clc1ccc(CN2CCSC2=NC#N)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKKPVIRMVDYPB-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Thiacloprid" EXACT [ChemIDplus:] synonym: "{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8553379 "Beilstein Registry Number" xref: ChemIDplus:111988-49-9 "CAS Registry Number" is_a: CHEBI:35622 ! thiazolidines is_a: CHEBI:39167 ! chloropyridyl insecticide relationship: has_functional_parent CHEBI:39174 ! 2-chloropyridine [Term] id: CHEBI:39176 name: (Z)-thiacloprid alt_id: CHEBI:567685 def: "A thiacloprid that has formula C10H9ClN4S." [] synonym: "C10H9ClN4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCS\\C2=N/C#N)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=HOKKPVIRMVDYPB-UVTDQMKNBC" RELATED InChIKey [ChEBI:] synonym: "{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8983861 "Beilstein Registry Number" is_a: CHEBI:39175 ! thiacloprid [Term] id: CHEBI:39177 name: (E)-clothianidin def: "A clothianidin that has formula C6H8ClN5O2S." [] synonym: "(E)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-N-(2-chloro-5-thiazolyl)methyl-N'-methyl-N''-nitroguanidine" RELATED [ChemIDplus:] synonym: "C6H8ClN5O2S" RELATED FORMULA [ChEBI:] synonym: "Clothianidin" RELATED [ChemIDplus:] synonym: "CN\\C(NCc1cnc(Cl)s1)=N/N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H/b11-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=PGOOBECODWQEAB-PQKPOUEIDW" RELATED InChIKey [ChEBI:] xref: Beilstein:8620724 "Beilstein Registry Number" xref: ChemIDplus:205510-53-8 "CAS Registry Number" xref: ChemIDplus:210880-92-5 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:39178 ! clothianidin is_a: CHEBI:39182 ! nitroguanidine insecticide [Term] id: CHEBI:39178 name: clothianidin synonym: "1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8ClN5O2S" RELATED FORMULA [ChEBI:] synonym: "CNC(NCc1cnc(Cl)s1)=NN(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGOOBECODWQEAB-PSPNOWEWCA" RELATED InChIKey [ChEBI:] xref: Beilstein:9196326 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39181 ! 2-nitroguanidine relationship: has_functional_parent CHEBI:39187 ! 2-chlorothiazole [Term] id: CHEBI:39179 name: nitroguanidine synonym: "CH4N4O2" RELATED FORMULA [ChEBI:] synonym: "nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "picrite" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:556-88-7 "CAS Registry Number" xref: NIST Chemistry WebBook:556-88-7 "CAS Registry Number" is_a: CHEBI:38780 ! N-nitro compound relationship: has_functional_parent CHEBI:42820 ! guanidine [Term] id: CHEBI:3918 name: crocetin alt_id: CHEBI:604445 def: "A 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement." [] synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,8'-diapo-8,8'-carotenedioic acid" RELATED [CBN:] synonym: "8,8'-diapo-psi,psi-carotenedioic acid" RELATED [ChemIDplus:] synonym: "8,8'-diapocarotene-8,8'-dioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,8'-diapocarotenedioic acid" RELATED [ChemIDplus:] synonym: "C20H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Crocetin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=PANKHBYNKQNAHN-REKQYVTJDY" RELATED InChIKey [ChEBI:] xref: Beilstein:1715455 "Beilstein Registry Number" xref: ChemIDplus:27876-94-4 "CAS Registry Number" xref: CiteXplore:19358927 "PubMed citation" xref: KEGG COMPOUND:27876-94-4 "CAS Registry Number" xref: KEGG COMPOUND:C08588 "KEGG COMPOUND" is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:35311 ! carotenoic acid relationship: has_role CHEBI:50733 ! nutraceutical [Term] id: CHEBI:39180 name: 1-nitroguanidine def: "A nitroguanidine that has formula CH4N4O2." [] synonym: "1-nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)/f/h2,4H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IDCPFAYURAQKDZ-VAGMHOQLCE" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NN(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1756640 "Beilstein Registry Number" xref: Gmelin:164455 "Gmelin Registry Number" is_a: CHEBI:39179 ! nitroguanidine relationship: is_tautomer_of CHEBI:39181 ! 2-nitroguanidine [Term] id: CHEBI:39181 name: 2-nitroguanidine def: "A nitroguanidine that has formula CH4N4O2." [] synonym: "2-nitroguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)/f/h2-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IDCPFAYURAQKDZ-UBUOBULFCX" RELATED InChIKey [ChEBI:] synonym: "NC(N)=NN(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1853934 "Beilstein Registry Number" is_a: CHEBI:39179 ! nitroguanidine relationship: is_tautomer_of CHEBI:39180 ! 1-nitroguanidine [Term] id: CHEBI:39182 name: nitroguanidine insecticide relationship: has_functional_parent CHEBI:39179 ! nitroguanidine relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:39183 name: dinotefuran def: "A nitroguanidine insecticide that has formula C7H14N4O3." [] synonym: "1-methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidine" RELATED [ChemIDplus:] synonym: "1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N4O3" RELATED FORMULA [ChEBI:] synonym: "CNC(NCC1CCOC1)=NN(=O)=O" RELATED SMILES [ChEBI:] synonym: "Dinotefuran" EXACT [ChemIDplus:] synonym: "InChI=1/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YKBZOVFACRVRJN-DEPUQRHOCY" RELATED InChIKey [ChEBI:] xref: Beilstein:10659734 "Beilstein Registry Number" xref: ChemIDplus:165252-70-0 "CAS Registry Number" is_a: CHEBI:26912 ! oxolanes is_a: CHEBI:39182 ! nitroguanidine insecticide relationship: has_functional_parent CHEBI:39181 ! 2-nitroguanidine [Term] id: CHEBI:39184 name: (E)-dinotefuran def: "A dinotefuran that has formula C7H14N4O3." [] synonym: "(2E)-1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N4O3" RELATED FORMULA [ChEBI:] synonym: "CN\\C(NCC1CCOC1)=N/N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/f/h8-9H/b10-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=YKBZOVFACRVRJN-XFSKNVJEDA" RELATED InChIKey [ChEBI:] xref: Beilstein:9048445 "Beilstein Registry Number" is_a: CHEBI:39183 ! dinotefuran [Term] id: CHEBI:39185 name: thiamethoxam def: "An oxadiazane that has formula C8H10ClN5O3S." [] synonym: "3-((2-chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine" RELATED [ChemIDplus:] synonym: "3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10ClN5O3S" RELATED FORMULA [ChEBI:] synonym: "CN1COCN(Cc2cnc(Cl)s2)C1=NN(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NWWZPOKUUAIXIW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Thiamethoxam" EXACT [ChemIDplus:] xref: Beilstein:8555232 "Beilstein Registry Number" xref: ChemIDplus:153719-23-4 "CAS Registry Number" is_a: CHEBI:39182 ! nitroguanidine insecticide is_a: CHEBI:48898 ! oxadiazane relationship: has_functional_parent CHEBI:39187 ! 2-chlorothiazole [Term] id: CHEBI:39186 name: (E)-thiamethoxam def: "A thiamethoxam that has formula C8H10ClN5O3S." [] synonym: "(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10ClN5O3S" RELATED FORMULA [ChEBI:] synonym: "CN1COCN(Cc2cnc(Cl)s2)\\C1=N\\N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=NWWZPOKUUAIXIW-DHZHZOJOBO" RELATED InChIKey [ChEBI:] xref: Beilstein:8491021 "Beilstein Registry Number" is_a: CHEBI:39185 ! thiamethoxam [Term] id: CHEBI:39187 name: 2-chlorothiazole def: "A 1,3-thiazole that has formula C3H2ClNS." [] synonym: "2-chloro-1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chlorothiazole" EXACT [ChemIDplus:] synonym: "C3H2ClNS" RELATED FORMULA [ChEBI:] synonym: "Clc1nccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLEYVGWAORGTIT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:105723 "Beilstein Registry Number" xref: ChemIDplus:3034-52-4 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:39188 name: bensultap def: "A nereistoxin analogue insecticide that has formula C17H21NO4S4." [] synonym: "Bensultap" EXACT [ChemIDplus:] synonym: "C17H21NO4S4" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFXPPSKYMBTNAV-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "nereistoxin dibenzenesulfonate" RELATED [ChemIDplus:] synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioate" RELATED [ChemIDplus:] synonym: "S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)" RELATED [ChemIDplus:] synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)" RELATED [ChemIDplus:] synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)" RELATED [ChemIDplus:] synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] dibenzenesulfonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiobenzenesulfonic acid S,S'-(2-(dimethylamino)trimethylene) ester" RELATED [ChemIDplus:] xref: ChemIDplus:17606-31-4 "CAS Registry Number" xref: ChemIDplus:2228033 "Beilstein Registry Number" is_a: CHEBI:39191 ! nereistoxin analogue insecticide [Term] id: CHEBI:39189 name: organosulfur pesticide is_a: CHEBI:33261 ! organosulfur compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:39190 name: organosulfur insecticide is_a: CHEBI:39189 ! organosulfur pesticide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:39191 name: nereistoxin analogue insecticide is_a: CHEBI:39190 ! organosulfur insecticide [Term] id: CHEBI:39192 name: dithiolanes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:39193 name: heptaazaphenalene synonym: "heptaazaphenalenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39194 name: 1,2,3-trithiane def: "A trithiane that has formula C3H6S3." [] synonym: "1,2,3-trithiacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-Trithian" RELATED [ChEBI:] synonym: "1,2,3-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CSSSC1" RELATED SMILES [ChEBI:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6S3/c1-2-4-6-5-3-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVOMRRWJQOJMPA-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:1236363 "Beilstein Registry Number" xref: ChemIDplus:3325-33-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3325-33-5 "CAS Registry Number" is_a: CHEBI:39195 ! trithiane [Term] id: CHEBI:39195 name: trithiane synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "Trithian" RELATED [ChEBI:] synonym: "trithiane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent [Term] id: CHEBI:39196 name: 1,3,5-trithiane def: "A trithiane that has formula C3H6S3." [] synonym: "1,3,5-trithiacyclohexane" RELATED [ChemIDplus:] synonym: "1,3,5-Trithian" RELATED [ChEBI:] synonym: "1,3,5-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1SCSCS1" RELATED SMILES [ChEBI:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6S3/c1-4-2-6-3-5-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LORRLQMLLQLPSJ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "s-trithiane" RELATED [NIST Chemistry WebBook:] synonym: "sym-Trithian" RELATED [NIST Chemistry WebBook:] synonym: "sym-trithiane" RELATED [NIST Chemistry WebBook:] synonym: "thioform" RELATED [NIST Chemistry WebBook:] synonym: "trimethylene trisulfide" RELATED [ChemIDplus:] synonym: "trithioformaldehyde" RELATED [NIST Chemistry WebBook:] xref: Beilstein:79834 "Beilstein Registry Number" xref: ChemIDplus:291-21-4 "CAS Registry Number" xref: Gmelin:26380 "Gmelin Registry Number" xref: NIST Chemistry WebBook:291-21-4 "CAS Registry Number" is_a: CHEBI:39195 ! trithiane [Term] id: CHEBI:39197 name: 1,2,4-trithiane def: "A trithiane that has formula C3H6S3." [] synonym: "1,2,4-trithiacyclohexane" RELATED [ChEBI:] synonym: "1,2,4-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CSSCS1" RELATED SMILES [ChEBI:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6S3/c1-2-5-6-3-4-1/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKNHWDCFHMOKLL-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:6964730 "Beilstein Registry Number" is_a: CHEBI:39195 ! trithiane [Term] id: CHEBI:39199 name: thiosultap synonym: "CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/f/h7,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYNKFIVDSJSNGL-BVBTXPNWCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:39191 ! nereistoxin analogue insecticide [Term] id: CHEBI:39200 name: benzoisoquinoline synonym: "benzoisoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39201 name: phenazines is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39202 name: imidazopurine synonym: "imidazopurines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39203 name: dibenzopyran synonym: "dibenzopyrans" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:39204 name: perimidines is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39205 name: dibenzopyrrole synonym: "dibenzopyrroles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39206 name: dibenzopyridine synonym: "dibenzopyridines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39207 name: spinosyn is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:39208 name: antibiotic insecticide is_a: CHEBI:24852 ! insecticide is_a: CHEBI:39215 ! antibiotic pesticide [Term] id: CHEBI:39209 name: macrolide insecticide is_a: CHEBI:39221 ! macrolide pesticide relationship: has_role CHEBI:39208 ! antibiotic insecticide [Term] id: CHEBI:39210 name: spinosyn insecticide is_a: CHEBI:39209 ! macrolide insecticide [Term] id: CHEBI:39211 name: spinosad def: "A mixture of spinosyn A and spinosyn D." [] synonym: "Spinosad" EXACT [ChemIDplus:] synonym: "Tracer" RELATED [ChemIDplus:] synonym: "Tracer Naturalyte" RELATED [ChemIDplus:] xref: ChemIDplus:168316-95-8 "CAS Registry Number" is_a: CHEBI:39210 ! spinosyn insecticide relationship: has_part CHEBI:9230 ! spinosyn A relationship: has_part CHEBI:9232 ! spinosyn D [Term] id: CHEBI:39212 name: spinosic acid A def: "A pentacyclic triterpenoid that has formula C30H48O4." [] synonym: "3beta,19beta-dihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C30H48O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=KFALHTDSQSJCFC-ACWHUOHEDT" RELATED InChIKey [ChEBI:] synonym: "Spinossaeure" RELATED [ChEBI:] xref: Beilstein:2229042 "Beilstein Registry Number" xref: ChemIDplus:32205-23-5 "CAS Registry Number" is_a: CHEBI:25872 ! pentacyclic triterpenoid relationship: has_functional_parent CHEBI:37659 ! oleanolic acid [Term] id: CHEBI:39213 name: avermectin insecticide is_a: CHEBI:39209 ! macrolide insecticide is_a: CHEBI:39220 ! avermectin pesticide [Term] id: CHEBI:39214 name: abamectin def: "Mixture of 80% avermectin B1a and 20% avermectin B1b." [] synonym: "Abamectin" EXACT [ChemIDplus:] synonym: "Agri-Mek" RELATED [ChemIDplus:] synonym: "avermectin B1" RELATED [ChemIDplus:] synonym: "Avid" RELATED [ChemIDplus:] synonym: "MK 936" RELATED [ChemIDplus:] synonym: "Zephyr" RELATED [ChemIDplus:] xref: ChemIDplus:71751-41-2 "CAS Registry Number" is_a: CHEBI:39213 ! avermectin insecticide is_a: CHEBI:39219 ! avermectin acaricide relationship: has_part CHEBI:29534 ! avermectin B1a relationship: has_part CHEBI:29537 ! avermectin B1b relationship: has_role CHEBI:39217 ! antibiotic nematicide [Term] id: CHEBI:39215 name: antibiotic pesticide is_a: CHEBI:22582 ! antibiotic is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:39216 name: antibiotic acaricide is_a: CHEBI:22153 ! acaricide is_a: CHEBI:39215 ! antibiotic pesticide [Term] id: CHEBI:39217 name: antibiotic nematicide is_a: CHEBI:25491 ! nematicide is_a: CHEBI:39215 ! antibiotic pesticide [Term] id: CHEBI:39218 name: macrolide acaricide is_a: CHEBI:39221 ! macrolide pesticide relationship: has_role CHEBI:39216 ! antibiotic acaricide [Term] id: CHEBI:39219 name: avermectin acaricide is_a: CHEBI:39218 ! macrolide acaricide is_a: CHEBI:39220 ! avermectin pesticide [Term] id: CHEBI:39220 name: avermectin pesticide is_a: CHEBI:39221 ! macrolide pesticide [Term] id: CHEBI:39221 name: macrolide pesticide is_a: CHEBI:25105 ! macrolide antibiotic [Term] id: CHEBI:39222 name: milbemycin acaricide is_a: CHEBI:39218 ! macrolide acaricide is_a: CHEBI:39224 ! milbemycin pesticide [Term] id: CHEBI:39223 name: milbemycin insecticide is_a: CHEBI:39209 ! macrolide insecticide is_a: CHEBI:39224 ! milbemycin pesticide [Term] id: CHEBI:39224 name: milbemycin pesticide is_a: CHEBI:39221 ! macrolide pesticide [Term] id: CHEBI:39225 name: milbemectin def: "Mixture of 70% of milbemycin A4 and 30% of milbemycin A3." [] is_a: CHEBI:39222 ! milbemycin acaricide is_a: CHEBI:39223 ! milbemycin insecticide relationship: has_part CHEBI:39228 ! milbemycin A3 relationship: has_part CHEBI:39229 ! milbemycin A4 [Term] id: CHEBI:39226 name: chlorocarbon def: "Compounds consisting wholly of chlorine and carbon." [] synonym: "chlorocarbon" EXACT [ChEBI:] synonym: "chlorocarbons" RELATED [ChEBI:] synonym: "chlorocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:39227 name: hexachloroethane alt_id: CHEBI:362353 def: "A chlorocarbon that has formula C2Cl6." [] synonym: "1,1,1,2,2,2-hexachloroethane" RELATED [ChemIDplus:] synonym: "C2Cl6" RELATED [IUPAC:] synonym: "C2Cl6" RELATED FORMULA [ChEBI:] synonym: "carbon hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "ClC(Cl)(Cl)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "Hexachloraethan" RELATED [ChEBI:] synonym: "Hexachlorethan" RELATED [ChEBI:] synonym: "hexachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2Cl6/c3-1(4,5)2(6,7)8" RELATED InChI [ChEBI:] synonym: "InChIKey=VHHHONWQHHHLTI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "perchloroethane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1740341 "Beilstein Registry Number" xref: ChemIDplus:67-72-1 "CAS Registry Number" xref: Gmelin:26648 "Gmelin Registry Number" xref: NIST Chemistry WebBook:67-72-1 "CAS Registry Number" is_a: CHEBI:36016 ! chloroethanes is_a: CHEBI:39226 ! chlorocarbon [Term] id: CHEBI:39228 name: milbemycin A3 def: "A milbemycin that has formula C31H44O7." [] synonym: "(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](C)O1)O2)[C@]34O" RELATED SMILES [ChEBI:] synonym: "C31H44O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLBGSRMUSVULIE-GSMJGMFJBF" RELATED InChIKey [ChEBI:] synonym: "milbemycin A3" EXACT [ChemIDplus:] xref: Beilstein:4282089 "Beilstein Registry Number" xref: ChemIDplus:51596-10-2 "CAS Registry Number" is_a: CHEBI:50345 ! milbemycin [Term] id: CHEBI:39229 name: milbemycin A4 def: "A milbemycin that has formula C32H46O7." [] synonym: "(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](CC)O1)O2)[C@]34O" RELATED SMILES [ChEBI:] synonym: "C32H46O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOZIAWLUULBIPN-LRBNAKOIBL" RELATED InChIKey [ChEBI:] xref: Beilstein:4282366 "Beilstein Registry Number" xref: ChemIDplus:51596-11-3 "CAS Registry Number" is_a: CHEBI:50345 ! milbemycin [Term] id: CHEBI:39230 name: emamectin def: "A mixture of emamectin B1a (major component) and emamectin B1b (minor component)." [] synonym: "(4''R)- 4''-deoxy-4''-(methylamino)avermectin B1" RELATED [ChemIDplus:] synonym: "4''-epi-methylamino-4''-deoxyavermectin B1" RELATED [ChemIDplus:] synonym: "emamectin" EXACT [ChemIDplus:] xref: ChemIDplus:119791-41-2 "CAS Registry Number" xref: ChemIDplus:137335-79-6 "CAS Registry Number" is_a: CHEBI:39213 ! avermectin insecticide relationship: has_part CHEBI:39231 ! emamectin B1a relationship: has_part CHEBI:39232 ! emamectin B1b [Term] id: CHEBI:39231 name: emamectin B1a def: "An emamectin that has formula C49H75NO13." [] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:] synonym: "C49H75NO13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXEGAUYXQAKHKJ-NSBHKLITBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:8671728 "Beilstein Registry Number" is_a: CHEBI:50346 ! emamectins [Term] id: CHEBI:39232 name: emamectin B1b def: "An emamectin that has formula C48H73NO13." [] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" RELATED [IUPAC:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O" RELATED SMILES [ChEBI:] synonym: "C48H73NO13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H73NO13/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXIOOXFZLKCVHK-UTAOKEBVBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:50346 ! emamectins [Term] id: CHEBI:39233 name: emamectin benzoate synonym: "(4''R)-4''-deoxy-4''-(methylamino)avermectin B1 benzoate" RELATED [ChemIDplus:] synonym: "Emamectin benzoate" EXACT [ChemIDplus:] synonym: "methylamino abamectin benzoate" RELATED [ChemIDplus:] synonym: "MK 244" RELATED [ChemIDplus:] synonym: "Proclaim" RELATED [ChemIDplus:] xref: ChemIDplus:137512-74-4 "CAS Registry Number" xref: ChemIDplus:155569-91-8 "CAS Registry Number" is_a: CHEBI:39213 ! avermectin insecticide relationship: has_part CHEBI:39230 ! emamectin [Term] id: CHEBI:39234 name: hydroprene alt_id: CHEBI:151417 def: "A farnesane sesquiterpenoid that has formula C17H30O2." [] synonym: "(2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "(2E,4E)-hydroprene" RELATED [ChemIDplus:] synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "(RS)-hydroprene" RELATED [ChemIDplus:] synonym: "C17H30O2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\CC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl (E,E)-(+-)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "ethyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "ethyl 3,7,11-trimethyl-trans-2,trans-4-dodecadienoate" RELATED [ChemIDplus:] synonym: "Gencor" RELATED [ChemIDplus:] synonym: "Hydroprene" EXACT [ChemIDplus:] synonym: "InChI=1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=FYQGBXGJFWXIPP-UEVLXMDPBN" RELATED InChIKey [ChEBI:] synonym: "ZR 512" RELATED [ChemIDplus:] xref: Beilstein:2210285 "Beilstein Registry Number" xref: ChemIDplus:41096-46-2 "CAS Registry Number" is_a: CHEBI:36757 ! farnesane sesquiterpenoid relationship: has_role CHEBI:24942 ! juvenile hormone mimics [Term] id: CHEBI:39235 name: (R)-hydroprene def: "A hydroprene that has formula C17H30O2." [] synonym: "C17H30O2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "ethyl (2E,4E,7R)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYQGBXGJFWXIPP-RCSINJDYBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:6844752 "Beilstein Registry Number" is_a: CHEBI:39234 ! hydroprene relationship: is_enantiomer_of CHEBI:32110 ! (S)-hydroprene [Term] id: CHEBI:39236 name: alpha-farnesene def: "A farnesene that has formula C15H24." [] synonym: "2,6,10-trimethyldodeca-2,6,9,11-tetraene" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyl-1,3,6,10-dodecatetraene" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1702194 "Beilstein Registry Number" xref: ChemIDplus:502-61-4 "CAS Registry Number" is_a: CHEBI:39237 ! farnesene [Term] id: CHEBI:39237 name: farnesene synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:39238 name: (Z,E)-alpha-farnesene def: "An alpha-farnesene that has formula C15H24." [] synonym: "(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C\\C=C(\\C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-OXYODPPFBY" RELATED InChIKey [ChEBI:] xref: Beilstein:1840983 "Beilstein Registry Number" is_a: CHEBI:39236 ! alpha-farnesene [Term] id: CHEBI:39239 name: (Z,Z)-alpha-farnesene def: "An alpha-farnesene that has formula C15H24." [] synonym: "(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/C\\C=C(\\C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-LOQWIJHWBK" RELATED InChIKey [ChEBI:] xref: Beilstein:2204279 "Beilstein Registry Number" is_a: CHEBI:39236 ! alpha-farnesene [Term] id: CHEBI:39240 name: (E,Z)-alpha-farnesene def: "An alpha-farnesene that has formula C15H24." [] synonym: "(3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/C\\C=C(/C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=CXENHBSYCFFKJS-DZKMRSEMBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1840982 "Beilstein Registry Number" is_a: CHEBI:39236 ! alpha-farnesene [Term] id: CHEBI:39241 name: beta-farnesene def: "A farnesene that has formula C15H24." [] synonym: "7,11-dimethyl-3-methylenedodeca-1,6,10-triene" RELATED [ChEBI:] synonym: "[H]C(CCC(=C)C=C)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JSNRRGGBADWTMC-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1750952 "Beilstein Registry Number" is_a: CHEBI:39237 ! farnesene [Term] id: CHEBI:39242 name: cis-beta-farnesene def: "A beta-farnesene that has formula C15H24." [] synonym: "(6Z)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" RELATED [NIST Chemistry WebBook:] synonym: "(6Z)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-beta-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "beta-(Z)-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "beta-cis-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "cis-beta-farnesene" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=JSNRRGGBADWTMC-QINSGFPZBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1840985 "Beilstein Registry Number" xref: NIST Chemistry WebBook:28973-97-9 "CAS Registry Number" is_a: CHEBI:39241 ! beta-farnesene [Term] id: CHEBI:39243 name: kinoprene alt_id: CHEBI:151447 def: "A farnesane sesquiterpenoid that has formula C18H28O2." [] synonym: "(E,E)-2-propynyl 3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid 2-propynyl ester" RELATED [ChemIDplus:] synonym: "2-propynyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=FZRBKIRIBLNOAM-WHVZTFIZBC" RELATED InChIKey [ChEBI:] synonym: "Kinoprene" EXACT [ChemIDplus:] synonym: "prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2108959 "Beilstein Registry Number" xref: ChemIDplus:42588-37-4 "CAS Registry Number" is_a: CHEBI:36757 ! farnesane sesquiterpenoid relationship: has_role CHEBI:24942 ! juvenile hormone mimics [Term] id: CHEBI:39244 name: alpha,beta-trehalose def: "A trehalose that has formula C12H22O11." [] synonym: "alpha-D-Glcp-(1<->1)-beta-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTRYLNUVZCQOY-BTLHAWITBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1351187 "Beilstein Registry Number" xref: Beilstein:6572855 "Beilstein Registry Number" is_a: CHEBI:27082 ! trehalose [Term] id: CHEBI:39245 name: beta,beta-trehalose def: "A trehalose that has formula C12H22O11." [] synonym: "beta-D-Glcp-(1<->1)-beta-D-Glcp" RELATED [JCBN:] synonym: "beta-D-glucopyranosyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTRYLNUVZCQOY-NCFXGAEVBQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1435358 "Beilstein Registry Number" is_a: CHEBI:27082 ! trehalose [Term] id: CHEBI:39246 name: nonadecanoic acid def: "A straight-chain saturated fatty acid that has formula C19H38O2." [] synonym: "C19H38O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISYWECDDZWTKFF-UYBDAZJACF" RELATED InChIKey [ChEBI:] synonym: "n-nonadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "nonadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "nonadecylic acid" RELATED [ChEBI:] xref: Beilstein:1786261 "Beilstein Registry Number" xref: ChemIDplus:646-30-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01010019 "LIPID MAPS instance" xref: NIST Chemistry WebBook:646-30-0 "CAS Registry Number" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid [Term] id: CHEBI:39248 name: henicosanoic acid def: "A fatty acid found in human milk fat, cartilage and red blood cells." [] synonym: "C21H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "HEA" RELATED [ChEBI:] synonym: "heneicosanoic acid" RELATED [ChemIDplus:] synonym: "henicosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CKDDRHZIAZRDBW-QWOVJGMICE" RELATED InChIKey [ChEBI:] synonym: "n-heneicosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-henicosanoic acid" RELATED [ChEBI:] xref: Beilstein:1711889 "Beilstein Registry Number" xref: ChemIDplus:2363-71-5 "CAS Registry Number" xref: CiteXplore:16332663 "PubMed citation" xref: LIPID MAPS:LMFA01010021 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2363-71-5 "CAS Registry Number" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid [Term] id: CHEBI:39250 name: isopentadecanoic acid alt_id: CHEBI:602272 def: "A branched-chain saturated fatty acid that has formula C15H30O2." [] synonym: "13-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOCYQVNGROEVLU-WYUMXYHSCB" RELATED InChIKey [ChEBI:] synonym: "Isopentadecylic acid" RELATED [LIPID MAPS:] xref: ChemIDplus:27836-87-9 "CAS Registry Number" xref: ChemIDplus:50973-09-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01020009 "LIPID MAPS instance" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39417 ! branched-chain saturated fatty acid [Term] id: CHEBI:39251 name: anteisopentadecanoic acid alt_id: CHEBI:602273 def: "A branched-chain saturated fatty acid that has formula C15H30O2." [] synonym: "12-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aseanostatin P5" RELATED [ChemIDplus:] synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CCC(C)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKLJLHAPJBUBNL-WYUMXYHSCO" RELATED InChIKey [ChEBI:] synonym: "sarcinic acid" RELATED [EuroFIR:] xref: Beilstein:1723971 "Beilstein Registry Number" xref: ChemIDplus:5502-94-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01020008 "LIPID MAPS instance" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39417 ! branched-chain saturated fatty acid [Term] id: CHEBI:39252 name: pyridophenoxazine synonym: "pyridophenoxazines" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:39254 name: (S)-chloroquine alt_id: CHEBI:521000 def: "A chloroquine that has formula C18H26ClN3." [] synonym: "(+)-chloroquine" RELATED [ChemIDplus:] synonym: "(+)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "(4S)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTVZRBIWZFKQO-JAIDSPQODH" RELATED InChIKey [ChEBI:] xref: Beilstein:7517230 "Beilstein Registry Number" xref: ChemIDplus:58175-86-3 "CAS Registry Number" is_a: CHEBI:3638 ! chloroquine relationship: is_enantiomer_of CHEBI:48811 ! (R)-chloroquine [Term] id: CHEBI:39255 name: (S)-methoprene def: "A methoprene that has formula C19H34O3." [] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)CCC[C@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFGXHKASABOEEW-GYMWBFJFBN" RELATED InChIKey [ChEBI:] synonym: "isopropyl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [IUPAC:] synonym: "propan-2-yl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4906387 "Beilstein Registry Number" is_a: CHEBI:34839 ! methoprene relationship: is_enantiomer_of CHEBI:39256 ! (R)-methoprene [Term] id: CHEBI:39256 name: (R)-methoprene def: "A methoprene that has formula C19H34O3." [] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)CCC[C@@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFGXHKASABOEEW-UQHDCKCOBH" RELATED InChIKey [ChEBI:] synonym: "isopropyl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChEBI:] synonym: "propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4906391 "Beilstein Registry Number" is_a: CHEBI:34839 ! methoprene relationship: is_enantiomer_of CHEBI:39255 ! (S)-methoprene [Term] id: CHEBI:39257 name: isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate def: "A farnesane sesquiterpenoid that has formula C19H34O3." [] synonym: "1-methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid, 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "[H]C(CC(C)CCCC(C)(C)OC)=C([H])C(C)=C([H])C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFGXHKASABOEEW-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:36557-27-4 "CAS Registry Number" is_a: CHEBI:36757 ! farnesane sesquiterpenoid [Term] id: CHEBI:39258 name: diphenyl ether alt_id: CHEBI:155992 def: "An ether that has formula C12H10O." [] synonym: "1,1'-oxybis(benzene)" RELATED [ChemIDplus:] synonym: "1,1'-oxybisbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-oxydibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O" RELATED FORMULA [ChEBI:] synonym: "diphenyl ether" EXACT [NIST Chemistry WebBook:] synonym: "diphenyl oxide" RELATED [ChemIDplus:] synonym: "Diphenylaether" RELATED [ChEBI:] synonym: "Diphenylether" RELATED [ChEBI:] synonym: "Diphenyloxid" RELATED [ChEBI:] synonym: "InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=USIUVYZYUHIAEV-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "oxybisbenzene" RELATED [ChemIDplus:] synonym: "phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl ether" RELATED [ChemIDplus:] xref: ChemIDplus:101-84-8 "CAS Registry Number" xref: ChemIDplus:1364620 "Beilstein Registry Number" xref: Gmelin:165477 "Gmelin Registry Number" xref: NIST Chemistry WebBook:101-84-8 "CAS Registry Number" is_a: CHEBI:25698 ! ether [Term] id: CHEBI:39259 name: pyrethroid ester acaricide is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39260 name: pyriproxyfen synonym: "2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenoxyphenyl (RS)-2-(2-pyridyloxy)propyl ether" RELATED [ChemIDplus:] synonym: "C20H19NO3" RELATED FORMULA [ChEBI:] synonym: "CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NHDHVHZZCFYRSB-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Pyriproxyfen" EXACT [ChemIDplus:] xref: Beilstein:6932868 "Beilstein Registry Number" xref: ChemIDplus:95737-68-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:39264 ! 4-phenoxyphenol relationship: has_role CHEBI:24942 ! juvenile hormone mimics [Term] id: CHEBI:39261 name: 2-phenoxyphenol alt_id: CHEBI:348063 def: "A phenoxyphenol that has formula C12H10O2." [] synonym: "2-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "2-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTZBYPBMTXCSO-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "o-phenoxyphenol" RELATED [ChEBI:] synonym: "Oc1ccccc1Oc1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1619022 "Beilstein Registry Number" xref: ChemIDplus:2417-10-9 "CAS Registry Number" is_a: CHEBI:39262 ! phenoxyphenol [Term] id: CHEBI:39262 name: phenoxyphenol synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:39258 ! diphenyl ether [Term] id: CHEBI:39263 name: 3-phenoxyphenol def: "A phenoxyphenol that has formula C12H10O2." [] synonym: "3-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "3-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBUCPZGYBSEEHF-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "m-phenoxyphenol" RELATED [ChemIDplus:] synonym: "Oc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1869624 "Beilstein Registry Number" xref: ChemIDplus:713-68-8 "CAS Registry Number" xref: NIST Chemistry WebBook:713-68-8 "CAS Registry Number" is_a: CHEBI:39262 ! phenoxyphenol [Term] id: CHEBI:39264 name: 4-phenoxyphenol alt_id: CHEBI:475044 def: "A phenoxyphenol that has formula C12H10O2." [] synonym: "4-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "4-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSBDGXGICLIJGD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "p-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "p-phenoxyphenol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2047182 "Beilstein Registry Number" xref: ChemIDplus:831-82-3 "CAS Registry Number" xref: Gmelin:604158 "Gmelin Registry Number" xref: NIST Chemistry WebBook:831-82-3 "CAS Registry Number" is_a: CHEBI:39262 ! phenoxyphenol [Term] id: CHEBI:39265 name: dibenzonaphthyridine synonym: "dibenzonaphthyridines" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:39266 name: azatetracycloalkane synonym: "azatetracycloalkanes" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:39267 name: oxatetracycloalkane synonym: "oxatetracycloalkanes" RELATED [ChEBI:] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:39268 name: dibenzothiazepine synonym: "dibenzothiazepines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:39269 name: fatty nitrile alt_id: CHEBI:22337 alt_id: CHEBI:35750 is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:39270 name: naphthofuran synonym: "naphthofurans" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:39271 name: 1,4-diphenoxybenzene def: "A diphenoxybenzene that has formula C18H14O2." [] synonym: "1,1'-[1,4-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenoxydiphenyl oxide" RELATED [NIST Chemistry WebBook:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "hydroquinone diphenyl ether" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C18H14O2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVGPELGZPWDPFP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "O(c1ccccc1)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "p-diphenoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "p-phenoxyphenoxybenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2215945 "Beilstein Registry Number" xref: ChemIDplus:3061-36-7 "CAS Registry Number" xref: Gmelin:915882 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3061-36-7 "CAS Registry Number" is_a: CHEBI:39272 ! diphenoxybenzene relationship: has_functional_parent CHEBI:39264 ! 4-phenoxyphenol [Term] id: CHEBI:39272 name: diphenoxybenzene synonym: "1,1'-[phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:39273 name: 1,3-diphenoxybenzene def: "A diphenoxybenzene that has formula C18H14O2." [] synonym: "1,1'-[1,3-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTNRGGLCSLZOOQ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "m-diphenoxybenzene" RELATED [ChemIDplus:] synonym: "m-diphenyloxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-phenoxyphenoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "O(c1ccccc1)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2054179 "Beilstein Registry Number" xref: ChemIDplus:3379-38-2 "CAS Registry Number" xref: Gmelin:916723 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3379-38-2 "CAS Registry Number" is_a: CHEBI:39272 ! diphenoxybenzene relationship: has_functional_parent CHEBI:39263 ! 3-phenoxyphenol [Term] id: CHEBI:39274 name: 1,2-diphenoxybenzene def: "A diphenoxybenzene that has formula C18H14O2." [] synonym: "1,1'-[1,2-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H14O2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIPTYOFKSOWKTF-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "O(c1ccccc1)c1ccccc1Oc1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2123610 "Beilstein Registry Number" xref: Gmelin:918223 "Gmelin Registry Number" is_a: CHEBI:39272 ! diphenoxybenzene [Term] id: CHEBI:39275 name: bromomethane alt_id: CHEBI:167908 def: "A methyl halide that has formula CH3Br." [] synonym: "[H]C([H])([H])Br" RELATED SMILES [ChEBI:] synonym: "Brommethan" RELATED [ChEBI:] synonym: "BROMOMETHANE" EXACT [PDBeChem:] synonym: "bromomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3Br" RELATED [IUPAC:] synonym: "CH3Br" RELATED FORMULA [ChEBI:] synonym: "Embafume" RELATED [ChemIDplus:] synonym: "InChI=1/CH3Br/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GZUXJHMPEANEGY-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "MeBr" RELATED [IUPAC:] synonym: "methyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "Methylbromid" RELATED [NIST Chemistry WebBook:] synonym: "Monobrommethan" RELATED [ChEBI:] synonym: "monobromomethane" RELATED [ChemIDplus:] xref: Beilstein:1209223 "Beilstein Registry Number" xref: ChemIDplus:74-83-9 "CAS Registry Number" xref: Gmelin:916 "Gmelin Registry Number" xref: NIST Chemistry WebBook:74-83-9 "CAS Registry Number" xref: PDBeChem:BMM "PDBeChem" is_a: CHEBI:25253 ! methyl halides is_a: CHEBI:39278 ! bromomethanes relationship: has_role CHEBI:39277 ! fumigant insecticide [Term] id: CHEBI:39276 name: fumigant def: "A volatile or volatilizable chemical compound utilized for control of pests in buildings, soil, grain, as well as during processing of goods to be imported or exported to prevent transfer of exotic organisms." [] synonym: "fumigant pesticide" RELATED [ChEBI:] synonym: "fumigants" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:39277 name: fumigant insecticide is_a: CHEBI:24852 ! insecticide is_a: CHEBI:39276 ! fumigant [Term] id: CHEBI:39278 name: bromomethanes is_a: CHEBI:22929 ! bromoalkane is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:39279 name: halomethane synonym: "halomethane" EXACT [ChEBI:] synonym: "halomethanes" RELATED [ChEBI:] is_a: CHEBI:24469 ! haloalkane relationship: has_parent_hydride CHEBI:16183 ! methane [Term] id: CHEBI:39280 name: bioresmethrin def: "A resmethrin that has formula C22H26O3." [] synonym: "(+)-trans-Resmethrin" RELATED [ChemIDplus:] synonym: "(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1R-trans-Resemethrin" RELATED [ChemIDplus:] synonym: "5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "Biobenzyfuroline" RELATED [ChemIDplus:] synonym: "C22H26O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEMKTZHHVJILDY-UXHICEINBO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28434-01-7 "CAS Registry Number" is_a: CHEBI:24129 ! furans is_a: CHEBI:8811 ! resmethrin relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39281 name: fluoromethanes is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:39282 name: iodomethane alt_id: CHEBI:291496 def: "A member of the iodomethanes that has formula CH3I." [] synonym: "[H]C([H])([H])I" RELATED SMILES [ChEBI:] synonym: "CH3I" RELATED [IUPAC:] synonym: "CH3I" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH3I/c1-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=INQOMBQAUSQDDS-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Iodmethan" RELATED [ChEBI:] synonym: "iodomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Jod-methan" RELATED [NIST Chemistry WebBook:] synonym: "MeI" RELATED [IUPAC:] synonym: "methyl iodide" RELATED [ChemIDplus:] synonym: "Methyliodid" RELATED [ChEBI:] synonym: "Methyljodid" RELATED [NIST Chemistry WebBook:] synonym: "Monoiodmethan" RELATED [ChEBI:] synonym: "monoiodomethane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:969135 "Beilstein Registry Number" xref: ChemIDplus:74-88-4 "CAS Registry Number" xref: Gmelin:1233 "Gmelin Registry Number" xref: NIST Chemistry WebBook:74-88-4 "CAS Registry Number" is_a: CHEBI:25253 ! methyl halides is_a: CHEBI:39284 ! iodomethanes relationship: has_role CHEBI:39277 ! fumigant insecticide [Term] id: CHEBI:39283 name: cycloprothrin synonym: "(RS)-alpha-Cyano-3-phenoxybenzyl (RS)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "C26H21Cl2NO4" RELATED FORMULA [ChemIDplus:] synonym: "ClC1(Cl)CC1(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2-dichloro-1-phenylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LSFUGNKKPMBOMG-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:8356932 "Beilstein Registry Number" xref: ChemIDplus:63935-38-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:39286 ! 2,2-dichloro-1-phenylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39284 name: iodomethanes is_a: CHEBI:37757 ! iodoalkane is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:39285 name: chloropicrin def: "A C-nitro compound that has formula CCl3NO2." [] synonym: "1,1,1-trichloronitromethane" RELATED [NIST Chemistry WebBook:] synonym: "CCl3NO2" RELATED FORMULA [ChEBI:] synonym: "chloropicrin" EXACT [ChemIDplus:] synonym: "Chlorpikrin" RELATED [ChemIDplus:] synonym: "ClC(Cl)(Cl)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl3NO2/c2-1(3,4)5(6)7" RELATED InChI [ChEBI:] synonym: "InChIKey=LFHISGNCFUNFFM-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Trichlornitromethan" RELATED [NIST Chemistry WebBook:] synonym: "trichloro(nitro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloronitromethane" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1756135 "Beilstein Registry Number" xref: ChemIDplus:76-06-2 "CAS Registry Number" xref: Gmelin:240197 "Gmelin Registry Number" xref: NIST Chemistry WebBook:76-06-2 "CAS Registry Number" is_a: CHEBI:35716 ! C-nitro compound relationship: has_role CHEBI:39277 ! fumigant insecticide [Term] id: CHEBI:39286 name: 2,2-dichloro-1-phenylcyclopropanecarboxylic acid def: "An organochlorine compound that has formula C10H8Cl2O2." [] synonym: "2,2-dichloro-1-phenylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8Cl2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCXKWZHLCOEWAG-NDKGDYFDCY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1(CC1(Cl)Cl)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2265747 "Beilstein Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:39287 name: sulfuryl difluoride def: "A sulfuryl halide that has formula F2O2S." [] synonym: "difluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "difluorodioxosulfur" RELATED [IUPAC:] synonym: "F2O2S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2O2S/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=OBTWBSRJZRCYQV-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "SF2O2" RELATED [IUPAC:] synonym: "SO2F2" RELATED [NIST Chemistry WebBook:] synonym: "sulfonyl difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonyl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfur difluoride dioxide" RELATED [ChemIDplus:] synonym: "sulfur dioxide difluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuric oxyfluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl difluoride" EXACT [NIST Chemistry WebBook:] synonym: "sulfuryl fluoride" RELATED [ChemIDplus:] synonym: "Sulfurylfluorid" RELATED [ChEBI:] synonym: "sulphuryl difluoride" RELATED [ChemIDplus:] synonym: "sulphuryl fluoride" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:2699-79-8 "CAS Registry Number" xref: Gmelin:2095 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2699-79-8 "CAS Registry Number" is_a: CHEBI:39443 ! sulfuryl halide relationship: has_role CHEBI:39277 ! fumigant insecticide [Term] id: CHEBI:39288 name: hexafluoroaluminate(3-) alt_id: CHEBI:403351 def: "An aluminium coordination entity that has formula AlF6." [] synonym: "(OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "[AlF6](3-)" RELATED [MolBase:] synonym: "AlF6" RELATED FORMULA [ChEBI:] synonym: "AlF6(3-)" RELATED [ChEBI:] synonym: "F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Al.6FH/h;6*1H/q+3;;;;;;/p-6/fAl.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEGUCIUJQMRTGG-FJFDXWMECD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21340-03-4 "CAS Registry Number" xref: Gmelin:68810 "Gmelin Registry Number" xref: MolBase:790 "MolBase" is_a: CHEBI:36668 ! aluminium coordination entity is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:39289 name: trisodium hexafluoroaluminate def: "A perfluorometallate salt that has formula AlF6Na3." [] synonym: "[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "AlF6Na3" RELATED FORMULA [ChEBI:] synonym: "aluminum trisodium hexafluoride" RELATED [ChemIDplus:] synonym: "InChI=1/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6/fAl.6F.3Na/h;6*1h;;;/qm;6*-1;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=REHXRBDMVPYGJX-OPKWQGQPCT" RELATED InChIKey [ChEBI:] synonym: "Na3[AlF6]" RELATED [IUPAC:] synonym: "Na3AlF6" RELATED [IUPAC:] synonym: "sodium aluminum fluoride" RELATED [ChemIDplus:] synonym: "sodium aluminum hexafluoride" RELATED [ChemIDplus:] synonym: "sodium fluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "sodium hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexafluoridoaluminate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexafluoroaluminate" RELATED [ChemIDplus:] synonym: "trisodium (OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "trisodium aluminum hexafluoride" RELATED [ChemIDplus:] synonym: "trisodium hexafluoridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "trisodium hexafluoroaluminate" EXACT [ChemIDplus:] synonym: "trisodium hexafluoroaluminate(3-)" RELATED [ChemIDplus:] xref: ChemIDplus:13775-53-6 "CAS Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt is_a: CHEBI:51531 ! perfluorometallate salt relationship: has_part CHEBI:39288 ! hexafluoroaluminate(3-) [Term] id: CHEBI:39290 name: cryolite def: "A mineral originally discovered in Greenland (first described 1799). The name is derived from the Greek kapparhoupsilonomicronsigma (frost) and lambdaiotathetaomicronsigma (stone)." [] synonym: "AlF6Na3" RELATED FORMULA [ChEBI:] synonym: "Cryolite" EXACT [NIST Chemistry WebBook:] synonym: "Eisstein" RELATED [ChEBI:] synonym: "Greenland spar" RELATED [ChemIDplus:] synonym: "ice spar" RELATED [ChemIDplus:] synonym: "Kryolith" RELATED [ChemIDplus:] xref: ChemIDplus:15096-52-3 "CAS Registry Number" xref: Gmelin:107552 "Gmelin Registry Number" xref: Gmelin:45203 "Gmelin Registry Number" xref: Gmelin:47306 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15096-52-3 "CAS Registry Number" is_a: CHEBI:39289 ! trisodium hexafluoroaluminate is_a: CHEBI:39463 ! fluorine insecticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:39291 name: flonicamid def: "An organofluorine insecticide that has formula C9H6F3N3O." [] synonym: "C9H6F3N3O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccncc1C(=O)NCC#N" RELATED SMILES [ChEBI:] synonym: "Flonicamid" EXACT [ChemIDplus:] synonym: "InChI=1/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLQJEEJISHYWON-YAQRNVERCR" RELATED InChIKey [ChEBI:] synonym: "N-(cyanomethyl)-4-(trifluoromethyl)nicotinamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:158062-67-0 "CAS Registry Number" is_a: CHEBI:38804 ! organofluorine insecticide [Term] id: CHEBI:39292 name: organotin acaricide is_a: CHEBI:39293 ! organotin pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:39293 name: organotin pesticide is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:39294 name: fenbutatin oxide def: "An organotin acaricide that has formula C60H78OSn2." [] synonym: "bis(tris(2-methyl-2-phenylpropyl)tin)oxide" RELATED [ChemIDplus:] synonym: "C60H78OSn2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)O[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide" RELATED [ChemIDplus:] synonym: "fenbutatin oxide" EXACT [ChemIDplus:] synonym: "hexakis(2-methyl-2-phenylpropyl)distannoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexakis(beta,beta-dimethylphenethyl)distannoxane" RELATED [ChemIDplus:] synonym: "InChI=1/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HOXINJBQVZWYGZ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "SD 14114" RELATED [ChemIDplus:] synonym: "Torque" RELATED [ChemIDplus:] synonym: "Vendex" RELATED [ChemIDplus:] xref: ChemIDplus:13356-08-6 "CAS Registry Number" xref: ChemIDplus:4097400 "Beilstein Registry Number" xref: Gmelin:1585258 "Gmelin Registry Number" xref: Gmelin:1825781 "Gmelin Registry Number" xref: Gmelin:27103 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13356-08-6 "CAS Registry Number" is_a: CHEBI:39292 ! organotin acaricide [Term] id: CHEBI:39295 name: thiourea insecticide is_a: CHEBI:39190 ! organosulfur insecticide is_a: CHEBI:39297 ! thiourea pesticide [Term] id: CHEBI:39296 name: thiourea acaricide is_a: CHEBI:39297 ! thiourea pesticide is_a: CHEBI:39298 ! organosulfur acaricide [Term] id: CHEBI:39297 name: thiourea pesticide is_a: CHEBI:39189 ! organosulfur pesticide is_a: CHEBI:51276 ! thioureas [Term] id: CHEBI:39298 name: organosulfur acaricide is_a: CHEBI:39189 ! organosulfur pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:39299 name: diafenthiuron def: "A thiourea acaricide that has formula C23H32N2OS." [] synonym: "1-tert-butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2,6-diisopropyl-4-phenoxyphenyl)-1-tert-butylthiourea" RELATED [ChemIDplus:] synonym: "C23H32N2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "CGA 106630" RELATED [ChemIDplus:] synonym: "Diafenthiuron" EXACT [ChemIDplus:] synonym: "InChI=1/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)/f/h24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOWBFOBYOAGEEA-XBXBPLPCCF" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)thiourea" RELATED [ChemIDplus:] synonym: "Pegasus" RELATED [ChemIDplus:] synonym: "Polo" RELATED [ChemIDplus:] xref: Beilstein:8343025 "Beilstein Registry Number" xref: ChemIDplus:80060-09-9 "CAS Registry Number" is_a: CHEBI:39295 ! thiourea insecticide is_a: CHEBI:39296 ! thiourea acaricide relationship: has_functional_parent CHEBI:39258 ! diphenyl ether [Term] id: CHEBI:39300 name: propargite def: "A sulfite ester that has formula C19H26O4S." [] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite" RELATED [ChemIDplus:] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite" RELATED [ChemIDplus:] synonym: "2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus:] synonym: "2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl sulfite" RELATED [ChemIDplus:] synonym: "2-(p-tert-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus:] synonym: "BPPS" RELATED [ChemIDplus:] synonym: "C19H26O4S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYHMJXZULPZUED-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Propargite" EXACT [ChemIDplus:] xref: Beilstein:6934289 "Beilstein Registry Number" xref: ChemIDplus:2312-35-8 "CAS Registry Number" is_a: CHEBI:39088 ! sulfite ester relationship: has_role CHEBI:39301 ! sulfite ester acaricide [Term] id: CHEBI:39301 name: sulfite ester acaricide is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39302 name: beta-cryolite is_a: CHEBI:39290 ! cryolite [Term] id: CHEBI:39303 name: alpha-cryolite is_a: CHEBI:39290 ! cryolite [Term] id: CHEBI:39304 name: coformycins is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:39305 ! imidazodiazepine relationship: has_role CHEBI:25605 ! nucleoside antibiotic [Term] id: CHEBI:39305 name: imidazodiazepine synonym: "imidazodiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39306 name: pyrimidodiazepine synonym: "pyrimidodiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39307 name: benzazocine synonym: "benzazocines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:39308 name: 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid def: "An organochlorine compound that has formula C8H10Cl2O2." [] synonym: "3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10Cl2O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C=C(Cl)Cl)C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLMLSUSAKZVFOA-WXRBYKJCCB" RELATED InChIKey [ChEBI:] xref: Beilstein:2046523 "Beilstein Registry Number" xref: ChemIDplus:55701-05-8 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:393086 name: 2,5-diaminopyrimidine-4,6-diol alt_id: CHEBI:41898 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:39309 name: (1R)-cis-(alphaS)-cyfluthrin def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." [] synonym: "(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-CVAIRZPRBO" RELATED InChIKey [ChEBI:] xref: Beilstein:8351885 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: is_enantiomer_of CHEBI:39313 ! (1S)-cis-(alphaR)-cyfluthrin [Term] id: CHEBI:39310 name: (1S)-trans-(alphaR)-cyfluthrin def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." [] synonym: "(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChEBI:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-ZAAXVRCTBW" RELATED InChIKey [ChEBI:] xref: Beilstein:8351888 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: is_enantiomer_of CHEBI:39312 ! (1R)-trans-(alphaS)-cyfluthrin [Term] id: CHEBI:39311 name: pymetrozine def: "A 1,2,4-triazine that has formula C10H11N5O." [] synonym: "(E)-4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one" RELATED [ChemIDplus:] synonym: "6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O" RELATED FORMULA [ChEBI:] synonym: "CC1=NNC(=O)N(C1)\\N=C\\c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHMTXANCGGJZRX-DDDHARAIDH" RELATED InChIKey [ChEBI:] synonym: "Pymetrozine" EXACT [ChemIDplus:] xref: Beilstein:7814151 "Beilstein Registry Number" xref: ChemIDplus:123312-89-0 "CAS Registry Number" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:39410 ! 1,2,4-triazines relationship: has_role CHEBI:22583 ! antifeedant [Term] id: CHEBI:39312 name: (1R)-trans-(alphaS)-cyfluthrin def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." [] synonym: "(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-ZTNFWEORBC" RELATED InChIKey [ChEBI:] xref: Beilstein:10109483 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: is_enantiomer_of CHEBI:39310 ! (1S)-trans-(alphaR)-cyfluthrin [Term] id: CHEBI:39313 name: (1S)-cis-(alphaR)-cyfluthrin def: "A cyclopropanecarboxylate ester that has formula C22H18Cl2FNO3." [] synonym: "(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-MOXGXCLJBT" RELATED InChIKey [ChEBI:] xref: Beilstein:10109485 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: is_enantiomer_of CHEBI:39309 ! (1R)-cis-(alphaS)-cyfluthrin [Term] id: CHEBI:39314 name: beta-cyfluthrin def: "Reaction mixture comprising the enantiomeric pair CHEBI:39309 and CHEBI:39313 in ratio 1:2 with the enantiomeric pair CHEBI:39310 and CHEBI:39312." [] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:4034 ! cyfluthrin relationship: has_part CHEBI:39309 ! (1R)-cis-(alphaS)-cyfluthrin relationship: has_part CHEBI:39310 ! (1S)-trans-(alphaR)-cyfluthrin relationship: has_part CHEBI:39312 ! (1R)-trans-(alphaS)-cyfluthrin relationship: has_part CHEBI:39313 ! (1S)-cis-(alphaR)-cyfluthrin [Term] id: CHEBI:39315 name: clofentezine alt_id: CHEBI:119957 def: "An organochlorine acaricide that has formula C14H8Cl2N4." [] synonym: "3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-bis(o-chlorophenyl)-1,2,4,5-tetrazine" RELATED [ChemIDplus:] synonym: "Apollo" RELATED [ChemIDplus:] synonym: "Bisclofentazin" RELATED [ChemIDplus:] synonym: "Bisclofentazine" RELATED [ChemIDplus:] synonym: "C14H8Cl2N4" RELATED FORMULA [ChEBI:] synonym: "Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXADOQPNKNTIHB-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:7137128 "Beilstein Registry Number" xref: ChemIDplus:74115-24-5 "CAS Registry Number" is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_parent_hydride CHEBI:39320 ! 1,2,4,5-tetrazine relationship: has_role CHEBI:39316 ! mite growth regulator relationship: has_role CHEBI:39318 ! tetrazine acaricide [Term] id: CHEBI:39316 name: mite growth regulator is_a: CHEBI:22153 ! acaricide is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:39317 name: growth regulator is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:39318 name: tetrazine acaricide is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39319 name: 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid synonym: "CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SPVZAYWHHVLPBN-YHMJCDSICW" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:39320 name: 1,2,4,5-tetrazine def: "A tetrazine that has formula C2H2N4." [] synonym: "1,2,4,5-tetraazine" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1nncnn1" RELATED SMILES [ChEBI:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2N4/c1-3-5-2-6-4-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTJMXYRLEDBSLT-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "s-tetrazine" RELATED [ChemIDplus:] synonym: "sym-tetrazine" RELATED [ChemIDplus:] xref: Beilstein:1559 "Beilstein Registry Number" xref: ChemIDplus:290-96-0 "CAS Registry Number" xref: Gmelin:323490 "Gmelin Registry Number" xref: NIST Chemistry WebBook:290-96-0 "CAS Registry Number" is_a: CHEBI:39321 ! tetrazine [Term] id: CHEBI:39321 name: tetrazine synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "Tetrazin" RELATED [ChEBI:] synonym: "tetrazine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent [Term] id: CHEBI:39322 name: 1,2,3,4-tetrazine def: "A tetrazine that has formula C2H2N4." [] synonym: "1,2,3,4-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cnnnn1" RELATED SMILES [ChEBI:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2N4/c1-2-4-6-5-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DPOPAJRDYZGTIR-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:1209497 "Beilstein Registry Number" is_a: CHEBI:39321 ! tetrazine [Term] id: CHEBI:39323 name: gamma-cyhalothrin def: "A cyhalothrin that has formula C23H19ClF3NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXQYGBMAQZUVMI-GCMPRSNUBO" RELATED InChIKey [ChEBI:] xref: Beilstein:9809008 "Beilstein Registry Number" is_a: CHEBI:4035 ! cyhalothrin relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39324 name: 1,2,3,5-tetrazine def: "A tetrazine that has formula C2H2N4." [] synonym: "1,2,3,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ncnnn1" RELATED SMILES [ChEBI:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2N4/c1-3-2-5-6-4-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFXBERJDEUDDMX-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1209498 "Beilstein Registry Number" is_a: CHEBI:39321 ! tetrazine [Term] id: CHEBI:39325 name: lambda-cyhalothrin def: "Reaction product comprising equal quantities of CHEBI:39323 and CHEBI:39327." [] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] xref: Beilstein:8397728 "Beilstein Registry Number" is_a: CHEBI:4035 ! cyhalothrin relationship: has_part CHEBI:39323 ! gamma-cyhalothrin relationship: has_part CHEBI:39327 ! (1S)-cis-(alphaR)-cyhalothrin relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39326 name: hexythiazox synonym: "(4RS,5RS)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" RELATED [ChemIDplus:] synonym: "C17H21ClN2O2S" RELATED FORMULA [ChEBI:] synonym: "rel-(4R,5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide" RELATED [ChemIDplus:] xref: Beilstein:8646715 "Beilstein Registry Number" xref: ChemIDplus:78587-05-0 "CAS Registry Number" is_a: CHEBI:38657 ! organochlorine acaricide is_a: CHEBI:48881 ! thiazolidinecarboxamide is_a: CHEBI:48891 ! thiazolidinone relationship: has_role CHEBI:39316 ! mite growth regulator [Term] id: CHEBI:39327 name: (1S)-cis-(alphaR)-cyhalothrin def: "A cyclopropanecarboxylate ester that has formula C23H19ClF3NO3." [] synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](\\C=C(/Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXQYGBMAQZUVMI-RDDWSQKMBK" RELATED InChIKey [ChEBI:] is_a: CHEBI:50351 ! cyclopropanecarboxylate ester [Term] id: CHEBI:39328 name: (S,S)-hexythiazox def: "A hexythiazox that has formula C17H21ClN2O2S." [] synonym: "(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21ClN2O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGWIJUOSCAQSSV-YSMOHUGXDF" RELATED InChIKey [ChEBI:] xref: Beilstein:9001643 "Beilstein Registry Number" is_a: CHEBI:39326 ! hexythiazox [Term] id: CHEBI:39329 name: etoxazole def: "An organofluorine acaricide that has formula C21H23F2NO2." [] synonym: "2-(2,6-difluorophenyl)-4-(4-(1,1-dimethylethyl)-2-ethoxyphenyl)-4,5-dihydrooxazole" RELATED [ChemIDplus:] synonym: "4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H23F2NO2" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "Etoxazole" EXACT [ChemIDplus:] synonym: "InChI=1/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXSZQYVWNJNRAL-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:8930214 "Beilstein Registry Number" xref: ChemIDplus:153233-91-1 "CAS Registry Number" is_a: CHEBI:38806 ! organofluorine acaricide [Term] id: CHEBI:39330 name: tetradifon alt_id: CHEBI:481516 def: "An organochlorine acaricide that has formula C12H6Cl4O2S." [] synonym: "1,2,4-trichloro-5-[(4-chlorophenyl)sulfonyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5,4'-tetrachlorodiphenyl sulfone" RELATED [ChemIDplus:] synonym: "4-chlorophenyl 2,4,5-trichlorophenyl sulfone" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4O2S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLGCXEBRWGEOQX-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Tetradifon" EXACT [ChemIDplus:] xref: ChemIDplus:116-29-0 "CAS Registry Number" xref: ChemIDplus:2292528 "Beilstein Registry Number" xref: NIST Chemistry WebBook:116-29-0 "CAS Registry Number" is_a: CHEBI:38657 ! organochlorine acaricide [Term] id: CHEBI:39331 name: alpha-cypermethrin def: "Racemate comprising CHEBI:39335 and CHEBI:39336." [] synonym: "(+-)-Alphamethrin" RELATED [ChemIDplus:] synonym: "alpha-Cypermethrin" EXACT [ChemIDplus:] synonym: "Alphacypermethrin" RELATED [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:] xref: ChemIDplus:67375-30-8 "CAS Registry Number" is_a: CHEBI:4042 ! cypermethrin relationship: has_part CHEBI:39335 ! (1S)-cis-(alphaR)-cypermethrin relationship: has_part CHEBI:39336 ! (1R)-cis-(alphaS)-cypermethrin relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:39332 name: beta-cypermethrin def: "Reaction mixture comprising the enantiomeric pair CHEBI:39335 and CHEBI:39336 in ratio approximately 2:3 with the enantiomeric pair CHEBI:39337 and CHEBI:39338." [] synonym: "beta-Cypermethrin" EXACT [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:] xref: ChemIDplus:65731-84-2 "CAS Registry Number" is_a: CHEBI:4042 ! cypermethrin relationship: has_part CHEBI:39335 ! (1S)-cis-(alphaR)-cypermethrin relationship: has_part CHEBI:39336 ! (1R)-cis-(alphaS)-cypermethrin relationship: has_part CHEBI:39337 ! (1S)-trans-(alphaR)-cypermethrin relationship: has_part CHEBI:39338 ! (1R)-trans-(alphaS)-cypermethrin relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39333 name: theta-cypermethrin def: "1:1 mixture of the two enantiomers CHEBI:39337 and CHEBI:39338." [] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "theta-Cypermethrin" EXACT [ChemIDplus:] xref: ChemIDplus:71697-59-1 "CAS Registry Number" is_a: CHEBI:4042 ! cypermethrin relationship: has_part CHEBI:39337 ! (1S)-trans-(alphaR)-cypermethrin relationship: has_part CHEBI:39338 ! (1R)-trans-(alphaS)-cypermethrin relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39334 name: zeta-cypermethrin def: "Mixture of the stereoisomers CHEBI:39336, CHEBI:39338, CHEBI:39339 and CHEBI:39340, where the ratio of the CHEBI:39336-CHEBI:39338 isomeric pair to the CHEBI:39338-CHEBI:39340 isomeric pair lies in the range 45:55 to 55:45 respectively." [] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:4042 ! cypermethrin relationship: has_part CHEBI:39336 ! (1R)-cis-(alphaS)-cypermethrin relationship: has_part CHEBI:39338 ! (1R)-trans-(alphaS)-cypermethrin relationship: has_part CHEBI:39339 ! (1S)-cis-(alphaS)-cypermethrin relationship: has_part CHEBI:39340 ! (1S)-trans-(alphaS)-cypermethrin relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39335 name: (1S)-cis-(alphaR)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-WSTZPKSXBV" RELATED InChIKey [ChEBI:] xref: Beilstein:8161284 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: is_enantiomer_of CHEBI:39336 ! (1R)-cis-(alphaS)-cypermethrin [Term] id: CHEBI:39336 name: (1R)-cis-(alphaS)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-NSHGMRRFBM" RELATED InChIKey [ChEBI:] xref: Beilstein:8515821 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: is_enantiomer_of CHEBI:39335 ! (1S)-cis-(alphaR)-cypermethrin [Term] id: CHEBI:39337 name: (1S)-trans-(alphaR)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-CMKODMSKBM" RELATED InChIKey [ChEBI:] xref: Beilstein:8347984 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: is_enantiomer_of CHEBI:39338 ! (1R)-trans-(alphaS)-cypermethrin [Term] id: CHEBI:39338 name: (1R)-trans-(alphaS)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-GGPKGHCWBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2228067 "Beilstein Registry Number" xref: Beilstein:8515823 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: is_enantiomer_of CHEBI:39337 ! (1S)-trans-(alphaR)-cypermethrin [Term] id: CHEBI:39339 name: (1S)-cis-(alphaS)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-QWFCFKBJBR" RELATED InChIKey [ChEBI:] xref: Beilstein:8347982 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester [Term] id: CHEBI:39340 name: (1S)-trans-(alphaS)-cypermethrin def: "A cyclopropanecarboxylate ester that has formula C22H19Cl2NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-NLWGTHIKBT" RELATED InChIKey [ChEBI:] xref: Beilstein:10104901 "Beilstein Registry Number" is_a: CHEBI:50351 ! cyclopropanecarboxylate ester [Term] id: CHEBI:39341 name: (1R)-trans-cyphenothrin def: "A cyphenothrin that has formula C24H25NO3." [] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyphenothrin [(1R)-trans- isomers]" RELATED [ChEBI:] synonym: "InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21?,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJDPATXIBIBRIM-QFMSAKRMBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2709106 "Beilstein Registry Number" is_a: CHEBI:31450 ! cyphenothrin [Term] id: CHEBI:39342 name: (1R)-trans-(alphaR)-cyphenothrin def: "A (1R)-trans-cyphenothrin that has formula C24H25NO3." [] synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJDPATXIBIBRIM-FSSWDIPSBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:39341 ! (1R)-trans-cyphenothrin [Term] id: CHEBI:39343 name: (1R)-trans-(alphaS)-cyphenothrin def: "A (1R)-trans-cyphenothrin that has formula C24H25NO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [ChEBI:] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJDPATXIBIBRIM-VSKRKVRLBG" RELATED InChIKey [ChEBI:] xref: Beilstein:3039535 "Beilstein Registry Number" is_a: CHEBI:39341 ! (1R)-trans-cyphenothrin [Term] id: CHEBI:39344 name: cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid synonym: "C8H10Br2O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MDIQXIJPQWLFSD-VBSOEMRRDZ" RELATED InChIKey [ChEBI:] synonym: "rel-(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:63597-73-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:39345 name: 2-(4-chlorophenyl)-3-methylbutyric acid synonym: "2-(4-chlorophenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13ClO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VTJMSIIXXKNIDJ-NDKGDYFDCO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2012-74-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:28484 ! isovaleric acid [Term] id: CHEBI:39346 name: esfenvalerate def: "A fenvalerate that has formula C25H22ClNO3." [] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "Fenvalerate (S,S)-isomer" RELATED [ChemIDplus:] synonym: "InChI=1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPJDWWKZLNGGM-RPWUZVMVBW" RELATED InChIKey [ChEBI:] xref: Beilstein:4275674 "Beilstein Registry Number" xref: ChemIDplus:66230-04-4 "CAS Registry Number" is_a: CHEBI:5014 ! fenvalerate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39347 name: chlorfenapyr def: "An organofluorine acaricide that has formula C15H11BrClF3N2O." [] synonym: "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "AC 303630" RELATED [ChemIDplus:] synonym: "C15H11BrClF3N2O" RELATED FORMULA [ChEBI:] synonym: "CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Chlorfenapyr" EXACT [ChemIDplus:] synonym: "CL 303630" RELATED [ChemIDplus:] synonym: "InChI=1/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CWFOCCVIPCEQCK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Pirate" RELATED [ChemIDplus:] xref: Beilstein:6940152 "Beilstein Registry Number" xref: ChemIDplus:122453-73-0 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:38657 ! organochlorine acaricide is_a: CHEBI:38804 ! organofluorine insecticide is_a: CHEBI:38806 ! organofluorine acaricide [Term] id: CHEBI:39348 name: etofenprox synonym: "1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H28O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "Ethofenprox" RELATED [ChemIDplus:] synonym: "Ethophenprox" RELATED [ChemIDplus:] synonym: "InChI=1/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YREQHYQNNWYQCJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:7047812 "Beilstein Registry Number" xref: ChemIDplus:80844-07-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:39350 ! 2-(4-ethoxyphenyl)-2-methylpropan-1-ol relationship: has_role CHEBI:39351 ! pyrethroid ether insecticide [Term] id: CHEBI:39349 name: 4,6-dinitro-o-cresol alt_id: CHEBI:278297 def: "A dinitrophenol acaricide that has formula C7H6N2O5." [] synonym: "2-methyl-4,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dinitro-2-hydroxytoluene" RELATED [ChemIDplus:] synonym: "4,6-dinitro-o-cresol" EXACT [NIST Chemistry WebBook:] synonym: "6-methyl-2,4-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "Antinonnin" RELATED [NIST Chemistry WebBook:] synonym: "C7H6N2O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(cc(c1O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "DNOC" RELATED [ChemIDplus:] synonym: "InChI=1/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXVONLUNISGICL-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2054389 "Beilstein Registry Number" xref: ChemIDplus:534-52-1 "CAS Registry Number" xref: NIST Chemistry WebBook:534-52-1 "CAS Registry Number" is_a: CHEBI:39363 ! dinitrophenol acaricide relationship: has_functional_parent CHEBI:28054 ! o-cresol relationship: has_functional_parent CHEBI:42017 ! 2,4-dinitrophenol relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:39415 ! dinitrophenol insecticide [Term] id: CHEBI:39350 name: 2-(4-ethoxyphenyl)-2-methylpropan-1-ol def: "A propan-1-ols that has formula C12H18O2." [] synonym: "2-(4-ethoxyphenyl)-2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ethoxy-beta,beta-dimethylbenzeneethanol" RELATED [ChemIDplus:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc(cc1)C(C)(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OZEZBKUHAGFQME-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:5508387 "Beilstein Registry Number" xref: ChemIDplus:83493-63-4 "CAS Registry Number" is_a: CHEBI:26279 ! propan-1-ols is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:34444 ! 4-tert-butylphenol [Term] id: CHEBI:39351 name: pyrethroid ether insecticide synonym: "pyrethroid ether insecticides" RELATED [ChEBI:] is_a: CHEBI:26413 ! pyrethroid insecticide [Term] id: CHEBI:39352 name: dinitrophenol synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "dinitrophenol" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:25550-58-7 "CAS Registry Number" is_a: CHEBI:25562 ! nitrophenol [Term] id: CHEBI:39353 name: fenpropathrin alt_id: CHEBI:569661 synonym: "(+-)-fenpropathrin" RELATED [ChemIDplus:] synonym: "2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "C22H23NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQUXKZZNEFRCAW-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Meothrin" RELATED [ChemIDplus:] xref: Beilstein:2673776 "Beilstein Registry Number" xref: ChemIDplus:39515-41-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:39355 ! 2,2,3,3-tetramethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:39354 name: 2,3-dinitrophenol def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "2,3-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-DNP" RELATED [ChemIDplus:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHKBMNACOMRIAW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2213580 "Beilstein Registry Number" xref: ChemIDplus:66-56-8 "CAS Registry Number" xref: Gmelin:131632 "Gmelin Registry Number" xref: NIST Chemistry WebBook:66-56-8 "CAS Registry Number" is_a: CHEBI:39352 ! dinitrophenol [Term] id: CHEBI:39355 name: 2,2,3,3-tetramethylcyclopropanecarboxylic acid synonym: "2,2,3,3-tetramethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=SFHVXKNMCGSLAR-BGGKNDAXCA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15641-58-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:39357 name: 2,6-dinitrophenol def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "2,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DNP" RELATED [ChemIDplus:] synonym: "beta-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "dinitro-2,6-phenol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCRIDWXIBSEOEG-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "o-dinitrophenol" RELATED [ChemIDplus:] synonym: "Oc1c(cccc1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1913410 "Beilstein Registry Number" xref: ChemIDplus:573-56-8 "CAS Registry Number" xref: Gmelin:102230 "Gmelin Registry Number" xref: NIST Chemistry WebBook:573-56-8 "CAS Registry Number" is_a: CHEBI:39352 ! dinitrophenol [Term] id: CHEBI:39358 name: 3,4-dinitrophenol def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "3,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-DNP" RELATED [ChemIDplus:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AKLOLDQYWQAREW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(c(c1)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1969398 "Beilstein Registry Number" xref: ChemIDplus:577-71-9 "CAS Registry Number" xref: NIST Chemistry WebBook:577-71-9 "CAS Registry Number" is_a: CHEBI:39352 ! dinitrophenol [Term] id: CHEBI:39359 name: 2-(4-hydroxyphenyl)-3-methylbutyric acid def: "A phenol that has formula C11H14O3." [] synonym: "2-(4-hydroxyphenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDBITPXOESTAML-NDKGDYFDCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2096386 "Beilstein Registry Number" xref: ChemIDplus:70124-98-0 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:28484 ! isovaleric acid [Term] id: CHEBI:39360 name: 3,5-dinitrophenol def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "3,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UEMBNLWZFIWQFL-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(cc(c1)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1879348 "Beilstein Registry Number" xref: ChemIDplus:586-11-8 "CAS Registry Number" xref: Gmelin:102401 "Gmelin Registry Number" xref: NIST Chemistry WebBook:586-11-8 "CAS Registry Number" is_a: CHEBI:39352 ! dinitrophenol [Term] id: CHEBI:39361 name: flumethrin def: "An organofluorine acaricide that has formula C28H22Cl2FNO3." [] synonym: "C28H22Cl2FNO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXWCBRDRVXHABN-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2925940 "Beilstein Registry Number" xref: ChemIDplus:69770-45-2 "CAS Registry Number" is_a: CHEBI:38657 ! organochlorine acaricide is_a: CHEBI:38806 ! organofluorine acaricide relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:39362 name: mononitrophenol synonym: "C6H5NO3" RELATED FORMULA [ChEBI:] synonym: "hydroxynitrobenzenes" RELATED [ChemIDplus:] synonym: "mononitrophenol" EXACT [ChemIDplus:] synonym: "nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrophenols" RELATED [ChemIDplus:] xref: ChemIDplus:25154-55-6 "CAS Registry Number" is_a: CHEBI:25562 ! nitrophenol [Term] id: CHEBI:39363 name: dinitrophenol acaricide is_a: CHEBI:39364 ! dinitrophenol pesticide is_a: CHEBI:39366 ! organonitrogen acaricide [Term] id: CHEBI:39364 name: dinitrophenol pesticide is_a: CHEBI:39365 ! organonitrogen pesticide [Term] id: CHEBI:39365 name: organonitrogen pesticide is_a: CHEBI:35352 ! organonitrogen compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:39366 name: organonitrogen acaricide is_a: CHEBI:39365 ! organonitrogen pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:39367 name: tau-fluvalinate def: "The (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies." [] synonym: "(RS)-alpha-cyano-3-phenoxybenzyl N-(2-chloro-alpha,alpha,alpha-trifluoro-p-tolyl)-D-valinate" RELATED [IUPAC:] synonym: "CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INISTDXBRIBGOC-XMMISQBUBP" RELATED InChIKey [ChEBI:] synonym: "N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valine cyano(3-phenoxyphenyl)methyl ester" RELATED [ChEBI:] synonym: "tau-fluvalinate" EXACT [ChEBI:] xref: Beilstein:8398002 "Beilstein Registry Number" xref: ChemIDplus:102851-06-9 "CAS Registry Number" is_a: CHEBI:5135 ! fluvalinate relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:39368 name: halfenprox synonym: "1-[(2-{4-[bromo(difluoro)methoxy]phenyl}-2-methylpropoxy)methyl]-3-phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23BrF2O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WIFXJBMOTMKRMM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111872-58-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:34444 ! 4-tert-butylphenol relationship: has_role CHEBI:39351 ! pyrethroid ether insecticide relationship: has_role CHEBI:39369 ! pyrethroid ether acaricide [Term] id: CHEBI:39369 name: pyrethroid ether acaricide synonym: "pyrethroid ether acaricides" RELATED [ChEBI:] is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39370 name: chlorfluazuron def: "A benzoylurea insecticide that has formula C20H9Cl3F5N3O3." [] synonym: "C20H9Cl3F5N3O3" RELATED FORMULA [ChEBI:] synonym: "Chlorfluazuron" EXACT [ChemIDplus:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/f/h30-31H" RELATED InChI [ChEBI:] synonym: "InChIKey=UISUNVFOGSJSKD-PUXXYCQMCR" RELATED InChIKey [ChEBI:] synonym: "N-[(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8369967 "Beilstein Registry Number" xref: ChemIDplus:71422-67-8 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:38494 ! benzoylurea insecticide is_a: CHEBI:38804 ! organofluorine insecticide [Term] id: CHEBI:39372 name: (1R)-cis-imiprothrin def: "A cyclopropanecarboxylate ester that has formula C17H22N2O4." [] synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPRAQYXPZIFIOH-JSGCOSHPBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:39104 ! (+)-cis-chrysanthemic acid [Term] id: CHEBI:39373 name: (1R)-trans-imiprothrin def: "A cyclopropanecarboxylate ester that has formula C17H22N2O4." [] synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPRAQYXPZIFIOH-OCCSQVGLBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:39100 ! (+)-trans-chrysanthemic acid [Term] id: CHEBI:39374 name: fluazuron def: "An organofluorine acaricide that has formula C20H10Cl2F5N3O3." [] synonym: "1-(4-chloro-3-((3-chloro-5-(trifluoromethyl)-2-pyridyl)oxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "C20H10Cl2F5N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c1" RELATED SMILES [ChEBI:] synonym: "Fluazuron" EXACT [ChemIDplus:] synonym: "InChI=1/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=YOWNVPAUWYHLQX-CYSPOYASCM" RELATED InChIKey [ChEBI:] synonym: "N-[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:86811-58-7 "CAS Registry Number" is_a: CHEBI:38657 ! organochlorine acaricide is_a: CHEBI:38806 ! organofluorine acaricide relationship: has_functional_parent CHEBI:39416 ! N-benzoylurea relationship: has_role CHEBI:39316 ! mite growth regulator [Term] id: CHEBI:39375 name: flucycloxuron def: "A benzoylurea insecticide that has formula C25H20ClF2N3O3." [] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "Flucycloxuron" EXACT [ChemIDplus:] synonym: "InChI=1/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCKNFPQPGUWFHO-CYSPOYASCB" RELATED InChIKey [ChEBI:] synonym: "N-({4-[({[(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:113036-88-7 "CAS Registry Number" is_a: CHEBI:38494 ! benzoylurea insecticide relationship: has_role CHEBI:39316 ! mite growth regulator [Term] id: CHEBI:39376 name: (E)-flucycloxuron alt_id: CHEBI:479263 def: "A flucycloxuron that has formula C25H20ClF2N3O3." [] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\\N=C(/C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCKNFPQPGUWFHO-JAIRVQLRDG" RELATED InChIKey [ChEBI:] synonym: "N-({4-[({[(1E)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:39375 ! flucycloxuron [Term] id: CHEBI:39377 name: (Z)-flucycloxuron def: "A flucycloxuron that has formula C25H20ClF2N3O3." [] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\\N=C(\\C2CC2)c2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23-/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCKNFPQPGUWFHO-LXBSVIKMDV" RELATED InChIKey [ChEBI:] synonym: "N-({4-[({[(1Z)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:39375 ! flucycloxuron [Term] id: CHEBI:39378 name: homopteran inhibitor of chitin biosynthesis is_a: CHEBI:23100 ! chitin synthesis inhibitor [Term] id: CHEBI:39379 name: lepidopteran inhibitor of chitin biosynthesis is_a: CHEBI:23100 ! chitin synthesis inhibitor [Term] id: CHEBI:39380 name: (E)-buprofezin def: "A buprofezin that has formula C16H23N3OS." [] synonym: "(2E)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "(2E)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)N1C(=O)N(CS\\C1=N\\C(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=PRLVTUNWOQKEAI-SAPNQHFABA" RELATED InChIKey [ChEBI:] xref: Beilstein:8324923 "Beilstein Registry Number" is_a: CHEBI:3218 ! buprofezin [Term] id: CHEBI:39381 name: (Z)-buprofezin def: "A buprofezin that has formula C16H23N3OS." [] synonym: "(2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "(2Z)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)N1C(=O)N(CS\\C1=N/C(C)(C)C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=PRLVTUNWOQKEAI-VKAVYKQEBI" RELATED InChIKey [ChEBI:] xref: Beilstein:8625926 "Beilstein Registry Number" is_a: CHEBI:3218 ! buprofezin [Term] id: CHEBI:39382 name: flufenoxuron def: "A benzoylurea insecticide that has formula C21H11ClF6N2O3." [] synonym: "C21H11ClF6N2O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F" RELATED SMILES [ChEBI:] synonym: "Flufenoxuron" EXACT [ChemIDplus:] synonym: "InChI=1/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYLHNOVXKPXDIP-CYSPOYASCS" RELATED InChIKey [ChEBI:] synonym: "N-(((4-(2-chloro-4-(trifluoromethyl)phenoxy)-2-fluorophenyl)amino)carbonyl)-2,6-difluorobenzamide" RELATED [ChemIDplus:] synonym: "N-({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8398323 "Beilstein Registry Number" xref: ChemIDplus:101463-69-8 "CAS Registry Number" xref: Patent:US4698365 "Patent" is_a: CHEBI:38494 ! benzoylurea insecticide relationship: has_functional_parent CHEBI:39258 ! diphenyl ether relationship: has_role CHEBI:39316 ! mite growth regulator [Term] id: CHEBI:39383 name: hexaflumuron def: "A benzoylurea insecticide that has formula C16H8Cl2F6N2O3." [] synonym: "1-(3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "C16H8Cl2F6N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "Hexaflumuron" EXACT [ChemIDplus:] synonym: "InChI=1/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)/f/h25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGNPBRKPHBKNKX-SPEPDGBUCJ" RELATED InChIKey [ChEBI:] synonym: "N-({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:86479-06-3 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:38494 ! benzoylurea insecticide is_a: CHEBI:38804 ! organofluorine insecticide [Term] id: CHEBI:39384 name: lufenuron def: "A benzoylurea insecticide that has formula C17H8Cl2F8N2O3." [] synonym: "1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "C17H8Cl2F8N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "Fluphenacur" RELATED [ChemIDplus:] synonym: "InChI=1/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/f/h28-29H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWPJGUXAGUPAHP-LKHHGCNMCM" RELATED InChIKey [ChEBI:] synonym: "Lufenuron" EXACT [ChemIDplus:] synonym: "N-({[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "N-{[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8398291 "Beilstein Registry Number" xref: ChemIDplus:103055-07-8 "CAS Registry Number" is_a: CHEBI:38494 ! benzoylurea insecticide [Term] id: CHEBI:39385 name: novaluron def: "A benzoylurea insecticide that has formula C17H9ClF8N2O4." [] synonym: "C17H9ClF8N2O4" RELATED FORMULA [ChEBI:] synonym: "FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/f/h27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJPPVKZQTLUDBO-VEORKLDJCS" RELATED InChIKey [ChEBI:] synonym: "N-({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "Novaluron" EXACT [ChemIDplus:] synonym: "Rimon" RELATED [ChemIDplus:] xref: Beilstein:5465888 "Beilstein Registry Number" xref: ChemIDplus:116714-46-6 "CAS Registry Number" is_a: CHEBI:38494 ! benzoylurea insecticide [Term] id: CHEBI:39386 name: noviflumuron def: "A benzoylurea insecticide that has formula C17H7Cl2F9N2O3." [] synonym: "C17H7Cl2F9N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTYGAJLZOJPJGH-CYSPOYASCI" RELATED InChIKey [ChEBI:] synonym: "N-({[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "N-{[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Noviflumuron" EXACT [ChemIDplus:] xref: ChemIDplus:121451-02-3 "CAS Registry Number" is_a: CHEBI:38494 ! benzoylurea insecticide [Term] id: CHEBI:39387 name: teflubenzuron def: "A benzoylurea insecticide that has formula C14H6Cl2F4N2O2." [] synonym: "1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "C14H6Cl2F4N2O2" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)/f/h21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDWRQLODFKPEL-XBTAAFKLCS" RELATED InChIKey [ChEBI:] synonym: "N-[(3,5-dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{[(3,5-dichloro-2,4-difluorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "Teflubenzuron" EXACT [ChemIDplus:] xref: Beilstein:8229925 "Beilstein Registry Number" xref: ChemIDplus:83121-18-0 "CAS Registry Number" xref: ChemIDplus:99039-56-2 "CAS Registry Number" is_a: CHEBI:38494 ! benzoylurea insecticide [Term] id: CHEBI:39388 name: triflumuron def: "A benzoylurea insecticide that has formula C15H10ClF3N2O3." [] synonym: "1-(o-chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea" RELATED [ChemIDplus:] synonym: "2-chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide" RELATED [IUPAC:] synonym: "2-chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10ClF3N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)/f/h20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=XAIPTRIXGHTTNT-BDGWVKIOCE" RELATED InChIKey [ChEBI:] synonym: "Triflumuron" EXACT [ChemIDplus:] xref: ChemIDplus:2776684 "Beilstein Registry Number" xref: ChemIDplus:64628-44-0 "CAS Registry Number" is_a: CHEBI:38494 ! benzoylurea insecticide [Term] id: CHEBI:39389 name: imiprothrin alt_id: CHEBI:31693 alt_id: CHEBI:39371 def: "Mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers." [] synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "Imiprothrin" EXACT [KEGG DRUG:] synonym: "InChI=1/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VPRAQYXPZIFIOH-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:72963-72-5 "CAS Registry Number" xref: KEGG DRUG:D01889 "KEGG DRUG" is_a: CHEBI:51454 ! cyclopropanes is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_part CHEBI:39372 ! (1R)-cis-imiprothrin relationship: has_part CHEBI:39373 ! (1R)-trans-imiprothrin relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39390 name: felinine synonym: "C8H17NO3S" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(CCO)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFERABFGYYJODC-LBISWHJPDB" RELATED InChIKey [ChEBI:] synonym: "S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine" RELATED [ChemIDplus:] synonym: "S-(4-hydroxy-2-methylbutan-2-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2250979 "Beilstein Registry Number" xref: ChemIDplus:471-09-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:17561 ! L-cysteine relationship: has_role CHEBI:26013 ! pheromone [Term] id: CHEBI:39391 name: prallethrin def: "A cyclopropane that has formula C19H24O3." [] synonym: "2-methyl-4-oxo-3-prop-2-yn-1-ylcyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "d,d-T80-Prallethrin" RELATED [ChemIDplus:] synonym: "InChI=1/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SMKRKQBMYOFFMU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:23031-36-9 "CAS Registry Number" is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39392 name: kadethrin def: "A thiolane that has formula C23H24O4S." [] synonym: "(5-benzylfuran-3-yl)methyl (1S,3R)-2,2-dimethyl-3-[(E)-(2-oxodihydrothiophen-3(2H)-ylidene)methyl]cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1R,cis-RU 15525" RELATED [ChemIDplus:] synonym: "C23H24O4S" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H]([C@@H]1C(=O)OCc1coc(Cc2ccccc2)c1)\\C=C1/CCSC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGWALRUNBSBTGI-QJLCOAGJBP" RELATED InChIKey [ChEBI:] synonym: "RU 15525" RELATED [ChemIDplus:] xref: Beilstein:1605066 "Beilstein Registry Number" xref: ChemIDplus:58769-20-3 "CAS Registry Number" is_a: CHEBI:24129 ! furans is_a: CHEBI:48224 ! thiolane relationship: has_functional_parent CHEBI:39105 ! (-)-cis-chrysanthemic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39393 name: silafluofen alt_id: CHEBI:569663 synonym: "(4-ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H29FO2Si" RELATED FORMULA [ChemIDplus:] synonym: "CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HPYNBECUCCGGPA-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:105024-66-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:39394 ! 4-(trimethylsilyl)phenol relationship: has_role CHEBI:39351 ! pyrethroid ether insecticide [Term] id: CHEBI:39394 name: 4-(trimethylsilyl)phenol def: "An organosilicon compound that has formula C9H14OSi." [] synonym: "4-(trimethylsilyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14OSi" RELATED FORMULA [ChemIDplus:] synonym: "C[Si](C)(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14OSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7,10H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOMMEPFDNFYOHO-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "p-Trimethylsilylphenol" RELATED [ChemIDplus:] xref: Beilstein:2935809 "Beilstein Registry Number" xref: ChemIDplus:13132-25-7 "CAS Registry Number" is_a: CHEBI:25713 ! organosilicon compound is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:39395 name: (Z)-(1R)-cis-tefluthrin def: "A cyclopropanecarboxylate ester that has formula C17H14ClF7O2." [] synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14ClF7O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFHGXWPMULPQSE-UKSCLKOJBZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:50351 ! cyclopropanecarboxylate ester [Term] id: CHEBI:39396 name: (Z)-(1R)-trans-tefluthrin def: "A cyclopropanecarboxylate ester that has formula C17H14ClF7O2." [] synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14ClF7O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFHGXWPMULPQSE-OVGMLNDJBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:50351 ! cyclopropanecarboxylate ester [Term] id: CHEBI:39397 name: tetramethrin def: "A phthalimide insecticide that has formula C19H25NO4." [] synonym: "(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25NO4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBMCYHAMVGWJQ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Neopinamin" RELATED [ChemIDplus:] xref: Beilstein:1547171 "Beilstein Registry Number" xref: ChemIDplus:7696-12-0 "CAS Registry Number" is_a: CHEBI:39398 ! phthalimide insecticide is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39398 name: phthalimide insecticide synonym: "phthalimide insecticides" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:38817 ! phthalimide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:39399 name: (1R)-tetramethrin def: "A tetramethrin that has formula C19H25NO4." [] synonym: "(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14?,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXBMCYHAMVGWJQ-LOACHALJBX" RELATED InChIKey [ChEBI:] synonym: "tetramethrin [(1R)- isomers]" RELATED [ChEBI:] xref: Beilstein:1547172 "Beilstein Registry Number" is_a: CHEBI:39397 ! tetramethrin [Term] id: CHEBI:39400 name: tralomethrin synonym: "(S)-alpha-Cyano-3-phenoxybenzyl (1R)-cis-2,2-dimethyl-3-((RS)-1,2,2,2-tetrabromoethyl)-cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Br4NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWSCPYYRJXKUDB-AKHDSKFABP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:66841-25-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:39401 ! (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39401 name: (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid def: "An organobromine compound that has formula C8H10Br4O2." [] synonym: "(1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10Br4O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4+,5-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSBCUTLTLUSECJ-YQMKROGNDT" RELATED InChIKey [ChEBI:] xref: Beilstein:6314309 "Beilstein Registry Number" is_a: CHEBI:37141 ! organobromine compound relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:39402 name: ZXI 8901 def: "An organofluorine acaricide that has formula C26H22BrF2NO4." [] synonym: "[3-(4-bromophenoxy)phenyl](cyano)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H22BrF2NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1" RELATED SMILES [ChEBI:] synonym: "flubrocythrinate" RELATED [ChEBI:] synonym: "InChI=1/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BUHNCQOJJZAOMJ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38804 ! organofluorine insecticide is_a: CHEBI:38806 ! organofluorine acaricide relationship: has_functional_parent CHEBI:39359 ! 2-(4-hydroxyphenyl)-3-methylbutyric acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:39404 name: (EZ)-(1R)-empenthrin def: "A cyclopropane that has formula C18H26O2." [] synonym: "1-ethynyl-2-methylpent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26O2" RELATED FORMULA [ChEBI:] synonym: "CCC=C(C)C(OC(=O)[C@@H]1C(C=C(C)C)C1(C)C)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/t14?,15?,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUGWDVYLFSETPE-GPANFISMBJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:39405 name: (1R)-trans-phenothrin def: "A phenothrin that has formula C23H26O3." [] synonym: "3-phenoxybenzyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SBNFWQZLDJGRLK-RTWAWAEBBE" RELATED InChIKey [ChEBI:] synonym: "phenothrin [(1R)-trans- isomer]" RELATED [ChEBI:] xref: Beilstein:2337978 "Beilstein Registry Number" is_a: CHEBI:34916 ! phenothrin relationship: has_functional_parent CHEBI:39100 ! (+)-trans-chrysanthemic acid [Term] id: CHEBI:39406 name: phosphinamide synonym: "phosphinamides" RELATED [ChEBI:] is_a: CHEBI:33256 ! primary amide [Term] id: CHEBI:39407 name: phosphinamidate synonym: "phosphinamidates" RELATED [ChEBI:] is_a: CHEBI:26043 ! phosphinic ester is_a: CHEBI:39406 ! phosphinamide [Term] id: CHEBI:39408 name: 2-(N-morpholiniumyl)ethanesulfonate alt_id: CHEBI:39008 alt_id: CHEBI:39009 alt_id: CHEBI:44084 def: "A Good's buffer substance, pKa = 6.15 at 20 degreeC." [] synonym: "2-(morpholin-4-ium-4-yl)ethanesulfonate" RELATED [IUPAC:] synonym: "2-(N-MORPHOLINO)-ETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "2-morpholin-4-ium-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+]1(CCOCC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXGZJKUKBWWHRA-QDQILVOLCH" RELATED InChIKey [ChEBI:] xref: PDBeChem:MES "PDBeChem" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:39010 ! MES relationship: is_conjugate_acid_of CHEBI:39006 ! 2-(N-morpholino)ethanesulfonate relationship: is_tautomer_of CHEBI:39005 ! 2-(N-morpholino)ethanesulfonic acid [Term] id: CHEBI:39409 name: tertiary amide def: "A derivative of three oxoacids RkE(=O)l(OH)m (l =/= 0) in which three acyl groups are attached to the amino group." [] synonym: "tertiary amide" EXACT IUPAC_NAME [IUPAC:] synonym: "tertiary amides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 ! amide [Term] id: CHEBI:39410 name: 1,2,4-triazines def: "Any compound with a 1,2,4-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 2 and 4 of the core benzene ring structure." [] xref: CiteXplore:20194696 "PubMed citation" is_a: CHEBI:38102 ! triazines [Term] id: CHEBI:39411 name: chloropropylate def: "An organochlorine acaricide that has formula C17H16Cl2O3." [] synonym: "1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetate" RELATED [NIST Chemistry WebBook:] synonym: "C17H16Cl2O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AXGUBXVWZBFQGA-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Isopropyl 4,4'-dichlorobenzilate" RELATED [ChemIDplus:] synonym: "propan-2-yl bis(4-chlorophenyl)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2757308 "Beilstein Registry Number" xref: ChemIDplus:5836-10-2 "CAS Registry Number" xref: NIST Chemistry WebBook:5836-10-2 "CAS Registry Number" is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_functional_parent CHEBI:39413 ! 4,4'-dichlorobenzilic acid relationship: has_role CHEBI:39412 ! bridged diphenyl acaricide [Term] id: CHEBI:39412 name: bridged diphenyl acaricide synonym: "bridged diphenyl acaricides" RELATED [ChEBI:] is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39413 name: 4,4'-dichlorobenzilic acid def: "A chlorocarboxylic acid that has formula C14H10Cl2O3." [] synonym: "bis(4-chlorophenyl)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=LXFMMUDXRIMBHN-HCKMINDGCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2383632 "Beilstein Registry Number" xref: ChemIDplus:23851-46-9 "CAS Registry Number" is_a: CHEBI:36685 ! chlorocarboxylic acid relationship: has_functional_parent CHEBI:39414 ! benzilic acid [Term] id: CHEBI:39414 name: benzilic acid def: "A 2-hydroxy monocarboxylic acid that has formula C14H12O3." [] synonym: "2-hydroxy-2,2-diphenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "acide diphenylhydroxyacetique" RELATED [ChemIDplus:] synonym: "alpha,alpha-diphenyl-alpha-hydroxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha-diphenylglycolic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxy-2,2-diphenylacetic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-alpha-phenylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylmandelic acid" RELATED [NIST Chemistry WebBook:] synonym: "Benzilsaeure" RELATED [ChEBI:] synonym: "C14H12O3" RELATED FORMULA [ChEBI:] synonym: "diphenylglycolic acid" RELATED [ChemIDplus:] synonym: "hydroxy(diphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKXSKSHDVLQNKG-YAQRNVERCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:521402 "Beilstein Registry Number" xref: ChemIDplus:76-93-7 "CAS Registry Number" xref: Gmelin:281752 "Gmelin Registry Number" xref: NIST Chemistry WebBook:76-93-7 "CAS Registry Number" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid [Term] id: CHEBI:39415 name: dinitrophenol insecticide synonym: "dinitrophenol insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:39416 name: N-benzoylurea def: "An urea that has formula C8H8N2O2." [] synonym: "1-Benzoylurea" RELATED [ChemIDplus:] synonym: "Benzoylurea" RELATED [ChemIDplus:] synonym: "C8H8N2O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)/f/h10H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HRYILSDLIGTCOP-ACESRIFFCP" RELATED InChIKey [ChEBI:] synonym: "N-(aminocarbonyl)benzamide" RELATED [ChemIDplus:] synonym: "N-carbamoylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2045538 "Beilstein Registry Number" xref: ChemIDplus:614-22-2 "CAS Registry Number" is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:39417 name: branched-chain saturated fatty acid def: "Any saturated fatty acid with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain saturated fatty acid" EXACT [ChEBI:] synonym: "branched-chain saturated fatty acids" RELATED [ChEBI:] is_a: CHEBI:26607 ! saturated fatty acid is_a: CHEBI:35819 ! branched-chain fatty acid [Term] id: CHEBI:39418 name: straight-chain saturated fatty acid def: "Any saturated fatty acid lacking a carbon side-chain." [] synonym: "straight-chain saturated fatty acid" EXACT [ChEBI:] synonym: "straight-chain saturated fatty acids" RELATED [ChEBI:] xref: CiteXplore:15644336 "PubMed citation" is_a: CHEBI:26607 ! saturated fatty acid [Term] id: CHEBI:39420 name: pentacosanoic acid def: "A straight-chain saturated fatty acid that has formula C25H50O2." [] synonym: "C25H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWMPEAHGUXCSMY-HXTKINSTCL" RELATED InChIKey [ChEBI:] synonym: "pentacosanoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1797903 "Beilstein Registry Number" xref: ChemIDplus:506-38-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010025 "LIPID MAPS instance" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid [Term] id: CHEBI:39421 name: perfluorooctane-1-sulfonic acid def: "An organofluorine compound that has formula C8HF17O3S." [] synonym: "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-perfluorooctanesulfonic acid" RELATED [ChemIDplus:] synonym: "C8HF17O3S" RELATED FORMULA [ChemIDplus:] synonym: "heptadecafluoro-1-octanesulfonic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFSUTJLHUFNCNZ-HXTKINSTCJ" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "perfluorooctylsulfonic acid" RELATED [ChemIDplus:] synonym: "PFOS" RELATED [ChemIDplus:] xref: Beilstein:1813859 "Beilstein Registry Number" xref: ChemIDplus:1763-23-1 "CAS Registry Number" xref: Gmelin:580137 "Gmelin Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39422 ! octane-1-sulfonic acid relationship: has_role CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:39422 name: octane-1-sulfonic acid def: "A sulfonic acid derivative that has formula C8H18O3S." [] synonym: "C8H18O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLGDAKIJYPIYLR-BGGKNDAXCL" RELATED InChIKey [ChEBI:] synonym: "octane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1764338 "Beilstein Registry Number" xref: ChemIDplus:3944-72-7 "CAS Registry Number" is_a: CHEBI:33552 ! sulfonic acid derivative relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:39423 name: perfluorophenanthrene def: "A fluorocarbon that has formula C14F24." [] synonym: "C14F24" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20" RELATED InChI [ChEBI:] synonym: "InChIKey=QKENRHXGDUPTEM-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Phenanthrene,tetracosafluorotetradecahydro-" RELATED [ChemIDplus:] synonym: "tetracosafluorotetradecahydrophenanthrene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2514226 "Beilstein Registry Number" xref: ChemIDplus:306-91-2 "CAS Registry Number" is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:28851 ! phenanthrene relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:39424 name: heptafluorobutyric anhydride def: "An organofluorine compound that has formula C8F14O3." [] synonym: "C8F14O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "heptafluorobutanoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "HFBA" RELATED [ChEBI:] synonym: "InChI=1/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFSXJKVKBQEHC-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:856036 "Beilstein Registry Number" xref: ChemIDplus:336-59-4 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:33893 ! reagent [Term] id: CHEBI:39425 name: pentafluorobenzoyl chloride def: "An organofluorine compound that has formula C7ClF5O." [] synonym: "2,3,4,5,6-pentafluorobenzoyl chloride" RELATED [ChEBI:] synonym: "C7ClF5O" RELATED FORMULA [ChemIDplus:] synonym: "Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHOHFDYWMPGJY-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "pentafluorobenzoyl chloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2054397 "Beilstein Registry Number" xref: ChemIDplus:2251-50-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2251-50-5 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:46796 ! pentafluorobenzoic acid relationship: has_role CHEBI:33893 ! reagent [Term] id: CHEBI:39426 name: perfluorobutyric acid alt_id: CHEBI:390925 def: "An organofluorine compound that has formula C4HF7O2." [] synonym: "C4HF7O2" RELATED FORMULA [ChemIDplus:] synonym: "heptafluorobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPJUNDFVDDCYIH-XWKXFZRBCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Perfluorobutanoic acid" RELATED [ChemIDplus:] synonym: "Perfluoropropanecarboxylic acid" RELATED [ChemIDplus:] xref: Beilstein:1426882 "Beilstein Registry Number" xref: ChemIDplus:375-22-4 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:33893 ! reagent [Term] id: CHEBI:39427 name: perfluorohexane def: "A fluoroalkane that has formula C6F14." [] synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane" RELATED [NIST Chemistry WebBook:] synonym: "C6F14" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJIJAJXFLBMLCK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "n-perfluorohexane" RELATED [NIST Chemistry WebBook:] synonym: "n-tetradecafluorohexane" RELATED [ChemIDplus:] synonym: "Perflexane" RELATED [ChemIDplus:] synonym: "Perfluorohexane" EXACT [ChemIDplus:] synonym: "tetradecafluorohexane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1802113 "Beilstein Registry Number" xref: ChemIDplus:355-42-0 "CAS Registry Number" xref: Gmelin:569173 "Gmelin Registry Number" xref: NIST Chemistry WebBook:355-42-0 "CAS Registry Number" is_a: CHEBI:24067 ! fluoroalkane is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:29021 ! hexane relationship: has_role CHEBI:37338 ! radioopaque medium relationship: has_role CHEBI:48355 ! non-polar solvent [Term] id: CHEBI:39428 name: perfluoropentane def: "A fluoroalkane that has formula C5F12." [] synonym: "C5F12" RELATED FORMULA [ChEBI:] synonym: "dodecafluoropentane" EXACT IUPAC_NAME [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17" RELATED InChI [ChEBI:] synonym: "InChIKey=NJCBUSHGCBERSK-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1712388 "Beilstein Registry Number" xref: ChemIDplus:678-26-2 "CAS Registry Number" is_a: CHEBI:24067 ! fluoroalkane relationship: has_parent_hydride CHEBI:37830 ! pentane relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:39429 name: hexafluoroacetone def: "An organofluorine compound that has formula C3F6O." [] synonym: "(CF3)2CO" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1,3,3,3-hexafluoro-2-propanone" RELATED [ChemIDplus:] synonym: "1,1,1,3,3,3-hexafluoroacetone" EXACT IUPAC_NAME [IUPAC:] synonym: "6FK" RELATED [ChemIDplus:] synonym: "C3F6O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "hexafluoropropanone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3F6O/c4-2(5,6)1(10)3(7,8)9" RELATED InChI [ChEBI:] synonym: "InChIKey=VBZWSGALLODQNC-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "perfluoro-2-propanone" RELATED [ChemIDplus:] synonym: "perfluoroacetone" RELATED [ChemIDplus:] xref: Beilstein:607236 "Beilstein Registry Number" xref: ChemIDplus:684-16-2 "CAS Registry Number" xref: Gmelin:27263 "Gmelin Registry Number" xref: NIST Chemistry WebBook:684-16-2 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:39430 name: dioxolane synonym: "dioxolanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:39432 name: furochromene synonym: "furochromenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:39433 name: azulenofuran synonym: "azulenofurans" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:39434 name: limonoid synonym: "limonoids" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone is_a: CHEBI:36615 ! triterpenoid [Term] id: CHEBI:39435 name: cycloheptafuran synonym: "cycloheptafurans" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:39436 name: chromenol alt_id: CHEBI:23233 alt_id: CHEBI:38675 is_a: CHEBI:23232 ! chromenes [Term] id: CHEBI:39437 name: tocol alt_id: CHEBI:27010 alt_id: CHEBI:27011 is_a: CHEBI:23229 ! chromanol [Term] id: CHEBI:39439 name: benzoquinone synonym: "Benzochinon" RELATED [ChEBI:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] synonym: "cyclohexadienedione" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22729 ! benzoquinones [Term] id: CHEBI:39440 name: BRACO-19 def: "A hydrochloride that has formula C35H46Cl3N7O2." [] synonym: "BRACO19" RELATED [ChEBI:] synonym: "C35H46Cl3N7O2" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].Cl[H].CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H43N7O2.3ClH/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;;;/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3*1H/f/h36-38H;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MJAPNWJRLLDPAB-RCLKHWLGCF" RELATED InChIKey [ChEBI:] synonym: "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) trihydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10514111 "Beilstein Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:33534 ! N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) [Term] id: CHEBI:39441 name: benzothienopyrimidine synonym: "benzothienopyrimidines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:39442 name: fluorescent probe def: "A role played by a fluorescent molecular entity used to study the microscopic environment by fluorescence spectroscopy." [] is_a: CHEBI:50406 ! probe [Term] id: CHEBI:39443 name: sulfuryl halide synonym: "sulfonyl halide" RELATED [ChEBI:] synonym: "sulfonyl halides" RELATED [ChEBI:] synonym: "sulfuryl halide" EXACT [ChEBI:] synonym: "sulfuryl halides" RELATED [ChEBI:] is_a: CHEBI:37826 ! sulfuric acid derivative [Term] id: CHEBI:39444 name: diazo compound def: "Compounds containing a group =N2 attached to a single carbon atom. They are named by adding the prefix 'diazo-' to the name of the parent hydride or functional parent." [] synonym: "diazo compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "diazo compounds" RELATED [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_part CHEBI:30105 ! diazo group [Term] id: CHEBI:39445 name: sulfuryl chloride fluoride def: "A sulfuryl halide that has formula ClFO2S." [] synonym: "[SClFO2]" RELATED [IUPAC:] synonym: "chloridofluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro fluoro sulfone" RELATED [ChemIDplus:] synonym: "chlorofluorodioxosulfur" RELATED [IUPAC:] synonym: "chlorosulfonyl fluoride" RELATED [ChemIDplus:] synonym: "chlorosulfonyl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "chlorosulphonyl fluoride" RELATED [ChemIDplus:] synonym: "ClFO2S" RELATED FORMULA [ChEBI:] synonym: "fluorosulfonyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "fluorosulfuryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "FS(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClFO2S/c1-5(2,3)4" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPAAHZTOUOJJM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "SClFO2" RELATED [IUPAC:] synonym: "SO2ClF" RELATED [NIST Chemistry WebBook:] synonym: "SO2FCl" RELATED [NIST Chemistry WebBook:] synonym: "sulfonyl chloride fluoride" RELATED [ChemIDplus:] synonym: "sulfonyl chloride fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuryl chloride fluoride" EXACT [NIST Chemistry WebBook:] synonym: "sulfuryl chlorofluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl fluoride chloride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl fluorochloride" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:13637-84-8 "CAS Registry Number" xref: Gmelin:1993 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13637-84-8 "CAS Registry Number" is_a: CHEBI:39443 ! sulfuryl halide [Term] id: CHEBI:39446 name: pyrimidine ribonucleosides alt_id: CHEBI:13784 alt_id: CHEBI:26445 alt_id: CHEBI:7263 is_a: CHEBI:18254 ! ribonucleoside is_a: CHEBI:26440 ! pyrimidine nucleoside [Term] id: CHEBI:39447 name: pyrimidines alt_id: CHEBI:13681 alt_id: CHEBI:26448 is_a: CHEBI:38313 ! diazines [Term] id: CHEBI:39448 name: undecenoic acid synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "undecenoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1333-28-4 "CAS Registry Number" is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:39449 name: undec-2-enoic acid def: "An undecenoic acid that has formula C11H20O2." [] synonym: "2-hendecenoic acid" RELATED [LIPID MAPS:] synonym: "2-undecenoic acid" RELATED [ChemIDplus:] synonym: "[H]C(CCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGBBVTAVILYDIO-XWKXFZRBCO" RELATED InChIKey [ChEBI:] synonym: "undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1759751 "Beilstein Registry Number" xref: ChemIDplus:4189-02-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030034 "LIPID MAPS instance" is_a: CHEBI:39448 ! undecenoic acid [Term] id: CHEBI:39450 name: trans-undec-2-enoic acid def: "An undec-2-enoic acid that has formula C11H20O2." [] synonym: "(2E)-2-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGBBVTAVILYDIO-PIUDEQPIDW" RELATED InChIKey [ChEBI:] synonym: "trans-2-undecenoic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1722519 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030034 "LIPID MAPS instance" xref: NIST Chemistry WebBook:15790-94-0 "CAS Registry Number" is_a: CHEBI:39449 ! undec-2-enoic acid [Term] id: CHEBI:39451 name: cis-undec-2-enoic acid def: "An undec-2-enoic acid that has formula C11H20O2." [] synonym: "(2Z)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGBBVTAVILYDIO-LHNYSXIRDC" RELATED InChIKey [ChEBI:] xref: Beilstein:1722518 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030217 "LIPID MAPS instance" is_a: CHEBI:39449 ! undec-2-enoic acid [Term] id: CHEBI:39452 name: trans-undec-9-enoic acid def: "An undec-9-enoic acid that has formula C11H20O2." [] synonym: "(9E)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-9-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRSJFZQMOOSAF-JJCBKSSRDK" RELATED InChIKey [ChEBI:] synonym: "trans-9-undecenoic acid" RELATED [ChEBI:] xref: Beilstein:1723196 "Beilstein Registry Number" xref: ChemIDplus:37973-84-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01030035 "LIPID MAPS instance" xref: NIST Chemistry WebBook:37973-84-5 "CAS Registry Number" is_a: CHEBI:39453 ! undec-9-enoic acid [Term] id: CHEBI:39453 name: undec-9-enoic acid def: "An undecenoic acid that has formula C11H20O2." [] synonym: "9-hendecenoic acid" RELATED [LIPID MAPS:] synonym: "9-undecenoic acid" RELATED [LIPID MAPS:] synonym: "[H]C(C)=CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRSJFZQMOOSAF-XWKXFZRBCV" RELATED InChIKey [ChEBI:] synonym: "undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1723194 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030035 "LIPID MAPS instance" is_a: CHEBI:39448 ! undecenoic acid [Term] id: CHEBI:39454 name: cis-undec-9-enoic acid def: "An undec-9-enoic acid that has formula C11H20O2." [] synonym: "(9Z)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-9-undecenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2-/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRSJFZQMOOSAF-WANQTXSBDE" RELATED InChIKey [ChEBI:] xref: Beilstein:1723195 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030221 "LIPID MAPS instance" is_a: CHEBI:39453 ! undec-9-enoic acid [Term] id: CHEBI:39455 name: unoprostone def: "An oxo monocarboxylic acid that has formula C22H38O5." [] synonym: "(+)-(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl)-5-heptenoic acid" RELATED [ChemIDplus:] synonym: "(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid" RELATED [IUPAC:] synonym: "(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13,14-dihydro-15-keto-20-ethyl PGF2alpha" RELATED [ChEBI:] synonym: "C22H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVHAZVBUYQMHBC-APLIMJGADJ" RELATED InChIKey [ChEBI:] synonym: "Unoprostone" EXACT [ChemIDplus:] xref: Beilstein:9363775 "Beilstein Registry Number" xref: ChemIDplus:120373-36-6 "CAS Registry Number" is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:39456 name: antiglaucoma drug is_a: CHEBI:23888 ! drug [Term] id: CHEBI:39457 name: pyrimidine ribonucleoside 5'-monophosphate alt_id: CHEBI:13682 alt_id: CHEBI:37019 alt_id: CHEBI:8677 synonym: "pyrimidine 5'-nucleotide" RELATED [UniProt:] synonym: "Pyrimidine 5'-nucleotide" RELATED [KEGG COMPOUND:] synonym: "pyrimidine ribonucleoside 5'-monophosphates" RELATED [ChEBI:] synonym: "pyrimidine ribonucleoside 5'-phosphate" RELATED [ChEBI:] xref: KEGG COMPOUND:C03536 "KEGG COMPOUND" is_a: CHEBI:26443 ! pyrimidine ribonucleoside monophosphate is_a: CHEBI:26446 ! pyrimidine ribonucleotide is_a: CHEBI:37010 ! ribonucleoside 5'-monophosphate [Term] id: CHEBI:39458 name: (+)-isopilocarpine alt_id: CHEBI:246559 def: "An isopilocarpine that has formula C11H16N2O2." [] synonym: "(+)-isopilocarpine" EXACT [ChemIDplus:] synonym: "(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-isopilocarpine" RELATED [ChemIDplus:] synonym: "beta-pilocarpine" RELATED [ChemIDplus:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-WCBMZHEXBN" RELATED InChIKey [ChEBI:] xref: Beilstein:86188 "Beilstein Registry Number" xref: ChemIDplus:531-35-1 "CAS Registry Number" is_a: CHEBI:39459 ! isopilocarpine relationship: is_enantiomer_of CHEBI:39461 ! (-)-isopilocarpine [Term] id: CHEBI:39459 name: isopilocarpine synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "rel-(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:86192 "Beilstein Registry Number" is_a: CHEBI:39460 ! xi,xi-pilocarpine [Term] id: CHEBI:39460 name: xi,xi-pilocarpine def: "A butan-4-olide that has formula C11H16N2O2." [] synonym: "3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CCC1C(COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:86186 "Beilstein Registry Number" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:39461 name: (-)-isopilocarpine def: "An isopilocarpine that has formula C11H16N2O2." [] synonym: "(3S,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1[C@@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-SCZZXKLOBF" RELATED InChIKey [ChEBI:] xref: Beilstein:86189 "Beilstein Registry Number" is_a: CHEBI:39459 ! isopilocarpine relationship: is_enantiomer_of CHEBI:39458 ! (+)-isopilocarpine [Term] id: CHEBI:39462 name: pilocarpine synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "rel-(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:86191 "Beilstein Registry Number" is_a: CHEBI:39460 ! xi,xi-pilocarpine [Term] id: CHEBI:39463 name: fluorine insecticide is_a: CHEBI:24062 ! fluorine molecular entity relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:39464 name: (-)-pilocarpine def: "A pilocarpine that has formula C11H16N2O2." [] synonym: "(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-PSASIEDQBN" RELATED InChIKey [ChEBI:] xref: Beilstein:86190 "Beilstein Registry Number" is_a: CHEBI:39462 ! pilocarpine relationship: is_enantiomer_of CHEBI:8207 ! (+)-pilocarpine [Term] id: CHEBI:39465 name: timolol alt_id: CHEBI:106362 def: "A thiadiazole that has formula C13H24N4O3S." [] synonym: "1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BLJRIMJGRPQVNF-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:555286 "Beilstein Registry Number" is_a: CHEBI:38099 ! thiadiazoles is_a: CHEBI:38785 ! morpholines relationship: has_parent_hydride CHEBI:39469 ! 1,2,5-thiadiazole [Term] id: CHEBI:39466 name: (R)-timolol def: "A timolol that has formula C13H24N4O3S." [] synonym: "(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLJRIMJGRPQVNF-SNVBAGLBBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:5292185 "Beilstein Registry Number" is_a: CHEBI:39465 ! timolol relationship: is_enantiomer_of CHEBI:9599 ! (S)-timolol [Term] id: CHEBI:39467 name: thiadiazole synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "thiadiazole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:39468 name: 1,2,3-thiadiazole def: "A thiadiazole that has formula C2H2N2S." [] synonym: "1,2,3-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1csnn1" RELATED SMILES [ChEBI:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2N2S/c1-2-5-4-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGUHFDPGDQDVGX-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:104769 "Beilstein Registry Number" xref: ChemIDplus:288-48-2 "CAS Registry Number" is_a: CHEBI:39467 ! thiadiazole [Term] id: CHEBI:39469 name: 1,2,5-thiadiazole def: "A thiadiazole that has formula C2H2N2S." [] synonym: "1,2,5-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2,1,3-thiadiazole" RELATED [ChemIDplus:] synonym: "c1cnsn1" RELATED SMILES [ChEBI:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2N2S/c1-2-4-5-3-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDGKZGLPXCRRAM-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:605622 "Beilstein Registry Number" xref: ChemIDplus:288-39-1 "CAS Registry Number" xref: Gmelin:100848 "Gmelin Registry Number" is_a: CHEBI:39467 ! thiadiazole [Term] id: CHEBI:39470 name: disodium alpha-D,alpha-D-digalacturonate def: "An organic sodium salt that has formula C12H16Na2O13." [] synonym: "[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H16Na2O13" RELATED FORMULA [ChEBI:] synonym: "disodium (alpha-D-galactopyranosyluronate)-(1->4)-alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H18O13.2Na/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21;;/h1-8,11-17,22H,(H,18,19)(H,20,21);;/q;2*+1/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-;;/m0../s1/fC12H16O13.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=NTIXLLFKQPXXAX-UARDKBMODX" RELATED InChIKey [ChEBI:] xref: Beilstein:39470 "Beilstein Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:39473 ! alpha-D,alpha-D-digalacturonate [Term] id: CHEBI:39471 name: 1,2,4-thiadiazole def: "A thiadiazole that has formula C2H2N2S." [] synonym: "1,2,4-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ncsn1" RELATED SMILES [ChEBI:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2N2S/c1-3-2-5-4-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=YGTAZGSLCXNBQL-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:104770 "Beilstein Registry Number" xref: ChemIDplus:288-92-6 "CAS Registry Number" xref: Gmelin:600663 "Gmelin Registry Number" is_a: CHEBI:39467 ! thiadiazole [Term] id: CHEBI:39472 name: 1,3,4-thiadiazole def: "A thiadiazole that has formula C2H2N2S." [] synonym: "1,3,4-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1nncs1" RELATED SMILES [ChEBI:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2N2S/c1-3-4-2-5-1/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBIZXFATKUQOOA-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:104768 "Beilstein Registry Number" xref: ChemIDplus:289-06-5 "CAS Registry Number" xref: Gmelin:600662 "Gmelin Registry Number" is_a: CHEBI:39467 ! thiadiazole [Term] id: CHEBI:39473 name: alpha-D,alpha-D-digalacturonate def: "A digalacturonate that has formula C12H16O13." [] synonym: "C12H16O13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1/fC12H16O13/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IGSYEZFZPOZFNC-ZDTOEMQBDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:28737 ! digalacturonate relationship: is_conjugate_base_of CHEBI:40583 ! alpha-D,alpha-D-digalacturonic acid [Term] id: CHEBI:39474 name: polyazaalkane synonym: "polyazaalkanes" RELATED [ChEBI:] is_a: CHEBI:46686 ! azaalkane is_a: CHEBI:51349 ! polyamine [Term] id: CHEBI:39475 name: pentamethyldiethylenetriamine def: "A polyazaalkane that has formula C9H23N3." [] synonym: "1,1,4,7,7-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "2,2'-(methylazanediyl)bis(N,N-dimethylethanamine)" RELATED [IUPAC:] synonym: "2,5,8-trimethyl-2,5,8-triazanonane" RELATED [ChemIDplus:] synonym: "bis(2-dimethylaminoethyl)(methyl)amine" RELATED [ChemIDplus:] synonym: "C9H23N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCN(C)CCN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKODFQOELJFMII-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N,N',N''-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "N,N,N',N'',N''-pentamethyldiethylenetriamine" RELATED [IUPAC:] synonym: "N,N,N',N',N''-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "N-(2-(dimethylamino)ethyl)-N,N',N'-trimethyl-1,2-ethanediamine" RELATED [ChemIDplus:] synonym: "N-[2-(dimethylamino)ethyl]-N,N',N'-trimethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "pentamethyldiethylenetriamine" EXACT [ChemIDplus:] synonym: "pmdien" RELATED [IUPAC:] synonym: "PMDT" RELATED [ChemIDplus:] xref: Beilstein:1741396 "Beilstein Registry Number" xref: ChemIDplus:3030-47-5 "CAS Registry Number" xref: Gmelin:27747 "Gmelin Registry Number" is_a: CHEBI:39474 ! polyazaalkane relationship: has_functional_parent CHEBI:30629 ! diethylenetriamine [Term] id: CHEBI:39476 name: 3,2,3-tetramine alt_id: CHEBI:529763 def: "A tetraamine that has formula C8H22N4." [] synonym: "1,5,8,12-tetraazadodecane" RELATED [ChemIDplus:] synonym: "C8H22N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RXFCIXRFAJRBSG-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N(1'),N(3)-ethane-1,2-diyldipropane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N''-1,2-ethanediylbis-1,3-propanediamine" RELATED [ChemIDplus:] synonym: "N,N''-ethylenebis-1,3-propanediamine" RELATED [ChemIDplus:] synonym: "N,N'-bis(3-aminopropyl)-1,2-diaminoethane" RELATED [ChemIDplus:] synonym: "N,N'-bis(3-aminopropyl)ethylenediamine" RELATED [ChemIDplus:] synonym: "N,N'-bis(gamma-aminopropyl)diaminoethane" RELATED [ChemIDplus:] synonym: "N,N'-di(3-aminopropyl)-1,2-ethylenediamine" RELATED [ChemIDplus:] synonym: "NCCCNCCNCCCN" RELATED SMILES [ChEBI:] xref: Beilstein:2203748 "Beilstein Registry Number" xref: ChemIDplus:10563-26-5 "CAS Registry Number" xref: Gmelin:50630 "Gmelin Registry Number" is_a: CHEBI:39166 ! tetraamine is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:39477 name: aminoxyls def: "Radicals derived from hydroxylamines by removal of the hydrogen atom from the hydroxy group. The synonymous terms nitroxyl radicals and nitroxides erroneously suggest the presence of a nitro group." [] synonym: "nitroxides" RELATED [ChEBI:] synonym: "nitroxyl radicals" RELATED [ChEBI:] is_a: CHEBI:36872 ! organic radical [Term] id: CHEBI:39478 name: buta-1,3-diene def: "A butadiene that has formula C4H6." [] synonym: "1,3-Butadien" RELATED [ChEBI:] synonym: "1,3-butadiene" RELATED [ChemIDplus:] synonym: "alpha,gamma-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "bivinyl" RELATED [ChemIDplus:] synonym: "Buta-1,3-dien" RELATED [ChEBI:] synonym: "buta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "C=CC=C" RELATED SMILES [ChEBI:] synonym: "CH2=CH-CH=CH2" RELATED [IUPAC:] synonym: "divinyl" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAKZBPTYRLMSJV-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "vinylethylene" RELATED [ChemIDplus:] xref: Beilstein:605258 "Beilstein Registry Number" xref: ChemIDplus:106-99-0 "CAS Registry Number" xref: Gmelin:25198 "Gmelin Registry Number" xref: NIST Chemistry WebBook:106-99-0 "CAS Registry Number" is_a: CHEBI:39479 ! butadiene [Term] id: CHEBI:39479 name: butadiene synonym: "Butadien" RELATED [ChEBI:] synonym: "butadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33646 ! alkadiene [Term] id: CHEBI:39480 name: buta-1,2-diene def: "A butadiene that has formula C4H6." [] synonym: "1,2-Butadien" RELATED [ChEBI:] synonym: "1,2-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "1-methylallene" RELATED [ChemIDplus:] synonym: "Buta-1,2-dien" RELATED [ChEBI:] synonym: "buta-1,2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "CC=C=C" RELATED SMILES [ChEBI:] synonym: "CH2=C=CH-CH3" RELATED [IUPAC:] synonym: "InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QNRMTGGDHLBXQZ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "methylallene" RELATED [ChemIDplus:] xref: Beilstein:1730808 "Beilstein Registry Number" xref: ChemIDplus:590-19-2 "CAS Registry Number" xref: Gmelin:1144 "Gmelin Registry Number" xref: NIST Chemistry WebBook:590-19-2 "CAS Registry Number" is_a: CHEBI:37602 ! allenes is_a: CHEBI:39479 ! butadiene [Term] id: CHEBI:39481 name: chloroprene def: "A chloroolefin that has formula C4H5Cl." [] synonym: "2-Chlor-1,3-butadien" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-1,3-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "2-chlorobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chlorobutadiene" RELATED [ChemIDplus:] synonym: "C4H5Cl" RELATED FORMULA [ChEBI:] synonym: "chloroprene" EXACT [ChemIDplus:] synonym: "ClC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5Cl/c1-3-4(2)5/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YACLQRRMGMJLJV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:741875 "Beilstein Registry Number" xref: ChemIDplus:126-99-8 "CAS Registry Number" xref: Gmelin:277888 "Gmelin Registry Number" xref: NIST Chemistry WebBook:126-99-8 "CAS Registry Number" is_a: CHEBI:39482 ! chloroolefin relationship: has_parent_hydride CHEBI:39478 ! buta-1,3-diene [Term] id: CHEBI:39482 name: chloroolefin is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:39483 name: sodium dichromate def: "An inorganic sodium salt that has formula Cr2Na2O7." [] synonym: "[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "bichromate of soda" RELATED [ChemIDplus:] synonym: "Cr2Na2O7" RELATED FORMULA [ChEBI:] synonym: "dichromic acid, disodium salt" RELATED [ChemIDplus:] synonym: "disodium dichromate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIEOKOFEPABQKJ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Na2[Cr2O7]" RELATED [ChEBI:] synonym: "Na2Cr2O7" RELATED [IUPAC:] synonym: "Natriumdichromat" RELATED [ChemIDplus:] synonym: "Natriumdichromat(VI)" RELATED [ChEBI:] synonym: "sodium bichromate" RELATED [ChemIDplus:] synonym: "sodium dichromate" EXACT [ChemIDplus:] synonym: "sodium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10588-01-9 "CAS Registry Number" xref: Gmelin:21597 "Gmelin Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:33141 ! dichromate(2-) [Term] id: CHEBI:39484 name: (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide alt_id: CHEBI:442476 def: "An isoquinoline that has formula C20H22FN3O2." [] synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [ChEBI:] synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [PDBeChem:] synonym: "(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE" RELATED [PDBeChem:] synonym: "C20H22FN3O2" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1/f/h23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OEVYDSSAPNIURZ-PRAWBJLQDF" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F" RELATED SMILES [ChEBI:] xref: PDBeChem:008 "PDBeChem" is_a: CHEBI:24922 ! isoquinolines [Term] id: CHEBI:39485 name: fkb-001 def: "An organofluorine compound that has formula C35H42F2N2O6." [] synonym: "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" RELATED [PDBeChem:] synonym: "(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-phenyl-1-[3-(3-pyridyl)propyl]butyl N-[difluoro(3,4,5-trimethoxy)acetyl]-L-pipecolate" RELATED [ChEBI:] synonym: "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER" RELATED [PDBeChem:] synonym: "C35H42F2N2O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBYCDVVSYOMFMS-VMPREFPWBT" RELATED InChIKey [ChEBI:] xref: PDBeChem:001 "PDBeChem" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:46876 ! L-pipecolate ester [Term] id: CHEBI:39488 name: JMV 390-1 def: "A dipeptide that has formula C23H35N3O6." [] synonym: "C23H35N3O6" RELATED FORMULA [ChemIDplus:] synonym: "CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17-,18+,20-/m1/s1/f/h24-26,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWZOULASPWUGJJ-VEBXFDAUDW" RELATED InChIKey [ChEBI:] synonym: "N-(3-((Hydroxyamino)carbonyl)-2-benzyl-1-oxoprolyl)-L-isoleucine-L-leucine" RELATED [ChemIDplus:] synonym: "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE" RELATED [PDBeChem:] xref: ChemIDplus:148473-36-3 "CAS Registry Number" xref: PDBeChem:002 "PDBeChem" is_a: CHEBI:46761 ! dipeptide relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:39493 name: 4-(4-\{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48891 ! thiazolidinone relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:39501 name: 2,2,2-tetramine alt_id: CHEBI:122956 alt_id: CHEBI:39496 alt_id: CHEBI:9705 def: "A tetraamine that has formula C6H18N4." [] synonym: "C6H18N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VILCJCGEZXAXTO-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE" RELATED [PDBeChem:] synonym: "N,N'-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCNCCNCCN" RELATED SMILES [ChEBI:] synonym: "TETA" RELATED [ChemIDplus:] synonym: "trien" RELATED [IUPAC:] synonym: "Trientine" RELATED [KEGG COMPOUND:] synonym: "triethylenetetraamine" RELATED [IUPAC:] synonym: "triethylenetetramine" RELATED [IUPAC:] synonym: "Triethylenetetramine" RELATED [KEGG COMPOUND:] xref: Beilstein:605448 "Beilstein Registry Number" xref: ChemIDplus:112-24-3 "CAS Registry Number" xref: Gmelin:27008 "Gmelin Registry Number" xref: KEGG COMPOUND:112-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C07166 "KEGG COMPOUND" xref: NIST Chemistry WebBook:112-24-3 "CAS Registry Number" xref: PDBeChem:104 "PDBeChem" is_a: CHEBI:39166 ! tetraamine is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:39502 name: butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-(\{[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36243 ! propanoate ester is_a: CHEBI:48337 ! pyrrolopyrazine [Term] id: CHEBI:39505 name: 1-(1-phenylcyclopentyl)methylamine alt_id: CHEBI:441885 def: "A cyclopentane that has formula C12H17N." [] synonym: "1-(1-phenylcyclopentyl)methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-METHYLAMINE-1-BENZYL-CYCLOPENTANE" RELATED [PDBeChem:] synonym: "1-Phenylcyclopentanemethylamine" RELATED [ChemIDplus:] synonym: "C12H17N" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWOFBVBNFLWLP-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "NCC1(CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2936636 "Beilstein Registry Number" xref: ChemIDplus:17511-89-6 "CAS Registry Number" xref: PDBeChem:007 "PDBeChem" is_a: CHEBI:17062 ! primary aliphatic amine is_a: CHEBI:23493 ! cyclopentanes [Term] id: CHEBI:39506 name: 7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine synonym: "5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H25N5O2" RELATED FORMULA [PDBeChem:] synonym: "CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccccc3)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H26N4O2/c1-18(2)16-30-25-23(26(32)29(3)27(30)33)24(20-11-5-4-6-12-20)31(28-25)17-21-14-9-13-19-10-7-8-15-22(19)21/h4-15,18H,16-17H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BORASKOCGZKCIB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: PDBeChem:003 "PDBeChem" relationship: has_functional_parent CHEBI:28315 ! alloxanthine [Term] id: CHEBI:39517 name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:46940 ! indanes is_a: CHEBI:48881 ! thiazolidinecarboxamide [Term] id: CHEBI:39524 name: dodecaethylene glycol def: "A poly(ethylene glycol) that has formula C24H50O13." [] synonym: "3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H50O13" RELATED FORMULA [ChEBI:] synonym: "DODECAETHYLENE GLYCOL" EXACT [PDBeChem:] synonym: "InChI=1/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRZXKWFJEFFURH-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] xref: Beilstein:1895802 "Beilstein Registry Number" xref: ChemIDplus:6790-09-6 "CAS Registry Number" xref: PDBeChem:12P "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:39530 name: 4-\{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino}-N-pyridin-2-ylbenzenesulfonamide is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48906 ! thiazoloindole [Term] id: CHEBI:39547 name: (R)-carnitinium def: "A carnitinium that has formula C7H16NO3." [] synonym: "(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "CARNITINE" RELATED [PDBeChem:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1/fC7H16NO3/h10H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-UUIPGPKMDY" RELATED InChIKey [ChEBI:] xref: PDBeChem:152 "PDBeChem" is_a: CHEBI:3424 ! carnitinium relationship: is_conjugate_acid_of CHEBI:16347 ! (R)-carnitine relationship: is_enantiomer_of CHEBI:51453 ! (S)-carnitinium [Term] id: CHEBI:39548 name: atorvastatin alt_id: CHEBI:2910 alt_id: CHEBI:39538 alt_id: CHEBI:517180 def: "A dihydroxy monocarboxylic acid that has formula C33H35FN2O5." [] synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID" RELATED [PDBeChem:] synonym: "Atorlip" RELATED BRAND_NAME [ChEBI:] synonym: "atorvastatin" RELATED INN [ChemIDplus:] synonym: "Atorvastatin" EXACT [KEGG COMPOUND:] synonym: "atorvastatina" RELATED INN [ChEBI:] synonym: "atorvastatine" RELATED INN [ChEBI:] synonym: "atorvastatinium" RELATED INN [ChEBI:] synonym: "C33H35FN2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1/f/h35,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKUURHRXDUEBC-WPPSOWBEDM" RELATED InChIKey [ChEBI:] xref: Beilstein:8373630 "Beilstein Registry Number" xref: ChemIDplus:134523-00-5 "CAS Registry Number" xref: DrugBank:DB01076 "DrugBank" xref: KEGG COMPOUND:134523-00-5 "CAS Registry Number" xref: KEGG COMPOUND:C06834 "KEGG COMPOUND" xref: KEGG DRUG:D07474 "KEGG DRUG" xref: Patent:EP409281 "Patent" xref: Patent:US5273995 "Patent" xref: PDBeChem:117 "PDBeChem" is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:45571 ! heptanoic acid relationship: has_role CHEBI:35664 ! hydroxymethylglutaryl-CoA reductase inhibitor relationship: has_role CHEBI:35679 ! antilipemic drug relationship: is_conjugate_acid_of CHEBI:50690 ! atorvastatin(1-) [Term] id: CHEBI:39551 name: (2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-\{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid def: "A 1,3-oxazole that has formula C19H30N4O6S." [] synonym: "(2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid" RELATED [PDBeChem:] synonym: "(2S)-3-methyl-2-[(2R,3S)-3-[(methanesulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30N4O6S" RELATED FORMULA [PDBeChem:] synonym: "CC(C)[C@@H]([C@@H]1[C@H](CCN1C(=O)c1coc(CN2CCCC2)n1)NS(C)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/t13-,16-,17-/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWBJTGRBTWYVSH-URUWPGPXDV" RELATED InChIKey [ChEBI:] xref: PDBeChem:151 "PDBeChem" is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:46812 ! 1,3-oxazoles relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:39558 name: tetratriacontaethylene glycol monomethyl ether synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101-tetratriacontaoxatrihectan-103-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C69H140O35" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C69H140O35/c1-71-4-5-73-8-9-75-12-13-77-16-17-79-20-21-81-24-25-83-28-29-85-32-33-87-36-37-89-40-41-91-44-45-93-48-49-95-52-53-97-56-57-99-60-61-101-64-65-103-68-69-104-67-66-102-63-62-100-59-58-98-55-54-96-51-50-94-47-46-92-43-42-90-39-38-88-35-34-86-31-30-84-27-26-82-23-22-80-19-18-78-15-14-76-11-10-74-7-6-72-3-2-70/h70H,2-69H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VUYXVWGKCKTUMF-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "POLYETHYLENE GLYCOL (N=34)" RELATED [PDBeChem:] xref: PDBeChem:15P "PDBeChem" relationship: has_functional_parent CHEBI:46798 ! tetratriacontaethylene glycol [Term] id: CHEBI:39559 name: N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:39561 name: cetyltrimethylammonium ion def: "A quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups." [] synonym: "C19H42N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Cetrimonium" RELATED [ChemIDplus:] synonym: "CETYL-TRIMETHYL-AMMONIUM" RELATED [PDBeChem:] synonym: "cetyltrimethylammonium" RELATED [ChEBI:] synonym: "Cetyltrimethylammonium cation" RELATED [ChemIDplus:] synonym: "Hexadecyltrimethylammonium" RELATED [ChemIDplus:] synonym: "Hexadecyltrimethylammonium ion" RELATED [ChemIDplus:] synonym: "InChI=1/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGQACBPNDBWTB-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N,N,N-Trimethyl-1-hexadecanaminium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylhexadecan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethylhexadecylammonium" RELATED [ChemIDplus:] synonym: "trimethylhexadecylammonium ion" RELATED [ChEBI:] xref: Beilstein:1772803 "Beilstein Registry Number" xref: ChemIDplus:6899-10-1 "CAS Registry Number" xref: PDBeChem:16A "PDBeChem" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:39564 name: (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid def: "A 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid that has formula C11H12O6." [] synonym: "(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C11H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1/f/h14,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-OFLQKSSCDW" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "SHCHC" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05817 "KEGG COMPOUND" xref: PDBeChem:164 "PDBeChem" is_a: CHEBI:11656 ! 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid relationship: is_conjugate_acid_of CHEBI:58689 ! (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate [Term] id: CHEBI:39567 name: 12-hydroxylauric acid alt_id: CHEBI:10616 alt_id: CHEBI:185713 alt_id: CHEBI:39557 def: "An omega-hydroxy fatty acid that has formula C12H24O3." [] synonym: "12-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "12-HYDROXYDODECANOIC ACID" RELATED [PDBeChem:] synonym: "12-Hydroxydodecanoic acid" RELATED [KEGG COMPOUND:] synonym: "12-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "C12H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDHCZVWCTKTBRY-YHMJCDSICJ" RELATED InChIKey [ChEBI:] synonym: "OCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "omega-Hydroxydodecanoic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:1238370 "Beilstein Registry Number" xref: ChemIDplus:505-95-3 "CAS Registry Number" xref: KEGG COMPOUND:505-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C08317 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050039 "LIPID MAPS instance" xref: NIST Chemistry WebBook:505-95-3 "CAS Registry Number" xref: PDBeChem:12H "PDBeChem" is_a: CHEBI:10615 ! omega-hydroxy fatty acid relationship: has_functional_parent CHEBI:30805 ! lauric acid relationship: is_conjugate_acid_of CHEBI:36204 ! 12-hydroxylaurate [Term] id: CHEBI:39568 name: 1-(4-tert-butylcarbamoylpiperazin-1-ylcarbonyl)-3-(3-guanidinopropyl)-4-oxoazetidine-2-carboxylic acid synonym: "CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/f/h19,21-22,27H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MFTQITSPGQORDA-SMXYHYKACH" RELATED InChIKey [ChEBI:] is_a: CHEBI:24436 ! guanidines is_a: CHEBI:46891 ! azetidinecarboxylic acid is_a: CHEBI:46919 ! N-carbamoylpiperazine [Term] id: CHEBI:39572 name: 4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:39574 name: (2S)-2-[(\{4-[(1S)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-(\{[2-(\{5-O-phosphonoribofuranosyl}amino)-2-oxoethyl]amino}methyl)-1-hydroxyethyl]phenyl}carbonyl)amino]pentanedioic acid is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:38530 ! quinazolines [Term] id: CHEBI:39576 name: 3,6,9,12,15,18-hexaoxaicosane def: "A polyether that has formula C14H30O6." [] synonym: "3,6,9,12,15,18-hexaoxaeicosane" RELATED [ChemIDplus:] synonym: "3,6,9,12,15,18-HEXAOXAICOSANE" EXACT [PDBeChem:] synonym: "3,6,9,12,15,18-hexaoxaicosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H30O6" RELATED FORMULA [ChEBI:] synonym: "CCOCCOCCOCCOCCOCCOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXFAFGFZFQHRLB-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:1910162 "Beilstein Registry Number" xref: ChemIDplus:23601-39-0 "CAS Registry Number" xref: PDBeChem:16P "PDBeChem" is_a: CHEBI:46774 ! polyether [Term] id: CHEBI:39585 name: carbidopa (anhydrous) def: "3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa." [] synonym: "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid" RELATED [ChemIDplus:] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid" RELATED [ChEBI:] synonym: "(S)-(-)-carbidopa" RELATED [ChEBI:] synonym: "(S)-carbidopa" RELATED [ChEBI:] synonym: "C10H14N2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "carbidopum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZFNLOMSOLWIDK-GEPYNMGZDS" RELATED InChIKey [ChEBI:] synonym: "L-3-(3,4-dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid" RELATED [ChemIDplus:] synonym: "L-alpha-methyldopahydrazine" RELATED [ChemIDplus:] xref: Beilstein:4189448 "Beilstein Registry Number" xref: ChemIDplus:28860-95-9 "CAS Registry Number" xref: DrugBank:DB00190 "DrugBank" xref: PDBeChem:142 "PDBeChem" is_a: CHEBI:24631 ! hydrazines is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33566 ! catechols relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48560 ! dopaminergic agent relationship: has_role CHEBI:59321 ! aromatic-L-amino-acid decarboxylase inhibitor [Term] id: CHEBI:39594 name: 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38337 ! pyrimidone [Term] id: CHEBI:39606 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-(beta-D-galactopyranosyl)benzamide is_a: CHEBI:46943 ! N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-(D-galactopyranosyl)benzamide [Term] id: CHEBI:39608 name: N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-3-nitro-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46942 ! oxanes [Term] id: CHEBI:39618 name: hexane-1,6-diamine alt_id: CHEBI:207905 def: "A C6 alkane-alpha,omega-diamine" [] synonym: "1,6-diamino-n-hexane" RELATED [NIST Chemistry WebBook:] synonym: "1,6-diaminohexane" RELATED [ChemIDplus:] synonym: "1,6-hexamethylenediamine" RELATED [ChemIDplus:] synonym: "1,6-hexanediamine" RELATED [NIST Chemistry WebBook:] synonym: "1,6-hexylenediamine" RELATED [ChemIDplus:] synonym: "C6H16N2" RELATED FORMULA [ChEBI:] synonym: "diaminohexane" RELATED [ChEBI:] synonym: "H2N(CH2)6NH2" RELATED [NIST Chemistry WebBook:] synonym: "HEX-NH2" RELATED [ChEBI:] synonym: "hexamethylene diamine" RELATED [ChemIDplus:] synonym: "hexamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "HEXANE-1,6-DIAMINE" EXACT [PDBeChem:] synonym: "hexane-1,6-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "hexylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "HMDA" RELATED [ChemIDplus:] synonym: "InChI=1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NAQMVNRVTILPCV-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "NCCCCCCN" RELATED SMILES [ChEBI:] xref: ChemIDplus:1098307 "Beilstein Registry Number" xref: ChemIDplus:124-09-4 "CAS Registry Number" xref: CiteXplore:6182245 "PubMed citation" xref: Gmelin:2578 "Gmelin Registry Number" xref: NIST Chemistry WebBook:124-09-4 "CAS Registry Number" xref: PDBeChem:16D "PDBeChem" is_a: CHEBI:35411 ! alkane-alpha,omega-diamine relationship: has_parent_hydride CHEBI:29021 ! hexane [Term] id: CHEBI:3962 name: curcumin alt_id: CHEBI:131312 def: "A polyphenol that has formula C21H20O6." [] synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)\\C=C\\C(=O)CC(=O)\\C=C\\c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "Curcumin" EXACT [KEGG COMPOUND:] synonym: "Diferuloylmethane" RELATED [ChemIDplus:] synonym: "InChI=1/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=VFLDPWHFBUODDF-FCXRPNKRBF" RELATED InChIKey [ChEBI:] synonym: "Kacha haldi" RELATED [KEGG COMPOUND:] synonym: "Natural yellow 3" RELATED [ChemIDplus:] synonym: "Turmeric yellow" RELATED [ChemIDplus:] xref: ChemIDplus:458-37-7 "CAS Registry Number" xref: KEGG COMPOUND:458-37-7 "CAS Registry Number" xref: KEGG COMPOUND:C10443 "KEGG COMPOUND" is_a: CHEBI:26195 ! polyphenol relationship: has_functional_parent CHEBI:17620 ! ferulic acid [Term] id: CHEBI:39622 name: (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine) is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50461 ! 2,4-diphenylfuran [Term] id: CHEBI:39623 name: N-benzyl-2-(2,6-dimethylphenoxy)-N-[((3R,4S)-4-\{[isobutyl(phenylsulfonyl)amino]methyl}pyrrolidin-3-yl)methyl]acetamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:39627 name: 3-(\{[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:26151 ! piperidines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48100 ! pyridinesulfonamide is_a: CHEBI:48653 ! thienothiophene [Term] id: CHEBI:39631 name: pentaethylene glycol def: "A poly(ethylene glycol) that has formula C10H22O6." [] synonym: "3,6,9,12-tetraoxatetradecane-1,14-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H22O6" RELATED FORMULA [ChEBI:] synonym: "HO[CH2CH2O]5H" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLFNLZLINWHATN-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "PENTAETHYLENE GLYCOL" EXACT [PDBeChem:] xref: ChemIDplus:1635593 "Beilstein Registry Number" xref: ChemIDplus:4792-15-8 "CAS Registry Number" xref: Gmelin:722135 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4792-15-8 "CAS Registry Number" xref: PDBeChem:1PE "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:39634 name: N-\{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}nicotinamide def: "A pyrrolopyridine that has formula C24H24N6O." [] synonym: "C24H24N6O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]cc(NC(=O)c3cccnc3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)/f/h27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YJWJKKXGAPWLGT-VEORKLDJCY" RELATED InChIKey [ChEBI:] synonym: "N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE" RELATED [PDBeChem:] synonym: "N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:199 "PDBeChem" is_a: CHEBI:46771 ! pyrrolopyridine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_functional_parent CHEBI:17154 ! nicotinamide [Term] id: CHEBI:39637 name: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine def: "A N-acylpyrrolidine that has formula C15H25N3O." [] synonym: "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [PDBeChem:] synonym: "C15H25N3O" RELATED FORMULA [PDBeChem:] synonym: "CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKCMKYTGBHVSX-IHRRRGAJBN" RELATED InChIKey [ChEBI:] xref: PDBeChem:1AD "PDBeChem" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:396393 name: (3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:42359 is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36393 ! thiomorpholines is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:39641 name: 1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide is_a: CHEBI:48035 ! imidazothiadiazine is_a: CHEBI:51871 ! sulfamides [Term] id: CHEBI:39662 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:39663 name: (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:46777 ! monohydroxypyrrolidine [Term] id: CHEBI:39665 name: N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl}acetamide is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46899 ! benzothiazine relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:39666 name: 1-[2-hydroxy-4-(2-hydroxy-5-methylcyclopentylcarbamoyl)-5-phenylpentyl]-4-(3-pyridin-3-ylpropionyl)piperazine-2-(N-tert-butyl)carboxamide is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46853 ! piperazinecarboxamide [Term] id: CHEBI:39669 name: diflunisal alt_id: CHEBI:177652 alt_id: CHEBI:39656 alt_id: CHEBI:4538 synonym: "2',4'-difluoro-4-hydroxy-3-biphenylcarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxy)-5-(2,4-difluorophenyl)benzoic acid" RELATED [ChemIDplus:] synonym: "5-(2,4-difluorophenyl)salicylic acid" RELATED [ChemIDplus:] synonym: "C13H8F2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diflunisal" EXACT [KEGG COMPOUND:] synonym: "Dolobid" RELATED [ChemIDplus:] synonym: "InChI=1/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUPFGZXOMWLGNK-HCKMINDGCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F" RELATED SMILES [ChEBI:] xref: ChemIDplus:22494-42-4 "CAS Registry Number" xref: ChemIDplus:2654431 "Beilstein Registry Number" xref: KEGG COMPOUND:22494-42-4 "CAS Registry Number" xref: KEGG COMPOUND:C01691 "KEGG COMPOUND" xref: KEGG DRUG:D00130 "KEGG DRUG" xref: NIST Chemistry WebBook:22494-42-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16914 ! salicylic acid relationship: has_functional_parent CHEBI:38584 ! 1,3-difluorobenzene relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic [Term] id: CHEBI:39687 name: methyl 3-\{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]pyrazine-1(4H)-carboxylate is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46901 ! N-arylimidazole [Term] id: CHEBI:39688 name: (3R)-1-acetyl-3-methylpiperidine is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:39695 name: 3-[(3R)-1-carbamimidoylpiperidin-3-yl]-L-alanine is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:48656 ! N-carbamimidoylpiperidine [Term] id: CHEBI:39699 name: 1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:47917 ! 1-ribosylbenzimidazole [Term] id: CHEBI:39700 name: (2S)-2-[(2R,4S,5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxypropanoic acid is_a: CHEBI:35622 ! thiazolidines is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46731 ! alkyl diphosphate relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:39708 name: 8-anilinonaphthalene-1-sulfonic acid alt_id: CHEBI:150778 alt_id: CHEBI:2309 alt_id: CHEBI:39697 def: "An aminonaphthalene that has formula C16H13NO3S." [] synonym: "1-(phenylamino)-8-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "1-ANILINO-8-NAPHTHALENE SULFONATE" RELATED [PDBeChem:] synonym: "1-Anilino-8-naphthalenesulfonate" RELATED [KEGG COMPOUND:] synonym: "1-anilino-8-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "8-Anilino-1-naphthalene sulfonic acid" RELATED [KEGG COMPOUND:] synonym: "8-anilinonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8-anilinonaphthalene-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "ANS" RELATED [KEGG COMPOUND:] synonym: "C16H13NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWEOQOXTVHGIFQ-GPQMBLKYCA" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12" RELATED SMILES [ChEBI:] xref: Beilstein:1843887 "Beilstein Registry Number" xref: ChemIDplus:82-76-8 "CAS Registry Number" xref: KEGG COMPOUND:82-76-8 "CAS Registry Number" xref: KEGG COMPOUND:C11326 "KEGG COMPOUND" xref: PDBeChem:2AN "PDBeChem" is_a: CHEBI:36336 ! naphthalenesulfonic acid is_a: CHEBI:38034 ! aminonaphthalene [Term] id: CHEBI:39721 name: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine is_a: CHEBI:48451 ! pyrimidinecarboxylate ester [Term] id: CHEBI:39723 name: 2'-deoxy-2-fluoroadenosine def: "An adenosine that has formula C10H12FN5O3." [] synonym: "2'-deoxy-2-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" RELATED [PDBeChem:] synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWPYUXAXLRFWQC-WQWZRESVDE" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(F)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] xref: Beilstein:3037776 "Beilstein Registry Number" xref: PDBeChem:2FD "PDBeChem" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:39724 name: beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside relationship: has_functional_parent CHEBI:17992 ! sucrose [Term] id: CHEBI:39726 name: 6,7-dimethoxy-4-\{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2-(1H)-yl}quinazoline is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:38530 ! quinazolines is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:39730 name: 2',3'-dideoxyadenosine 5'-monophosphate is_a: CHEBI:23612 ! deoxyadenosine phosphate is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:39731 name: D-sorbose 1,6-bisphosphate def: "A ketohexose bisphosphate that has formula C6H14O12P2." [] synonym: "1,6-di-O-phosphono-D-sorbose" RELATED [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "D-sorbose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPYBSIWDXQFNMH-IYIBLERKDN" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4820637 "Beilstein Registry Number" xref: PDBeChem:2FP "PDBeChem" is_a: CHEBI:24970 ! ketohexose bisphosphate relationship: has_functional_parent CHEBI:17317 ! D-sorbose [Term] id: CHEBI:39737 name: D-sorbose 1-phosphate alt_id: CHEBI:38343 def: "A sorbose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-phosphono-D-sorbose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChemIDplus:] synonym: "D-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKLLSNQJRLJIGT-ZDIKQZIHDH" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4784960 "Beilstein Registry Number" xref: ChemIDplus:2650-47-7 "CAS Registry Number" is_a: CHEBI:28173 ! sorbose 1-phosphate relationship: has_functional_parent CHEBI:17317 ! D-sorbose relationship: is_enantiomer_of CHEBI:38342 ! L-sorbose 1-phosphate [Term] id: CHEBI:39740 name: 2-fluoroadenosine alt_id: CHEBI:152117 def: "An adenosine that has formula C10H12FN5O4." [] synonym: "2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:] synonym: "2-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-amino-2-fluoro-9-beta-D-ribofuranosylpurine" RELATED [ChemIDplus:] synonym: "C10H12FN5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HBUBKKRHXORPQB-LJCVLTPPDA" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:43956 "Beilstein Registry Number" xref: ChemIDplus:146-78-1 "CAS Registry Number" xref: Gmelin:511577 "Gmelin Registry Number" xref: PDBeChem:2FA "PDBeChem" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:39742 name: 6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48513 ! carbazoles [Term] id: CHEBI:39745 name: dihydrogenphosphate alt_id: CHEBI:29137 alt_id: CHEBI:39739 def: "A phosphate ion that has formula H2O4P." [] synonym: "[H]OP([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[PO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "DIHYDROGENPHOSPHATE ION" RELATED [PDBeChem:] synonym: "dihydrogentetraoxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] synonym: "H2PO4(-)" RELATED [IUPAC:] synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1/fH2O4P/h1-2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-AYLILWAWCE" RELATED InChIKey [ChEBI:] xref: Gmelin:1999 "Gmelin Registry Number" xref: PDBeChem:2HP "PDBeChem" is_a: CHEBI:35780 ! phosphate ion relationship: is_conjugate_acid_of CHEBI:43474 ! hydrogenphosphate relationship: is_conjugate_base_of CHEBI:26078 ! phosphoric acid [Term] id: CHEBI:39746 name: 2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium) is_a: CHEBI:26151 ! piperidines is_a: CHEBI:48631 ! pyridocarbazole [Term] id: CHEBI:397480 name: N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide alt_id: CHEBI:41534 is_a: CHEBI:48384 ! triazolopyridazine relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:39750 name: 2-amino-5-methyl-1,3-thiazole is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:39758 name: (2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-\{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48864 ! benzothiadiazole relationship: has_functional_parent CHEBI:29031 ! phosphinic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:39764 name: (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid [Term] id: CHEBI:39772 name: N-(trans-4-\{(1S,2S)-2-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl}cyclohexyl)-N-methylacetamide is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46768 ! fluoropyrrolidine [Term] id: CHEBI:3978 name: cyanin def: "An anthocyanin cation that has formula C27H31O16." [] synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H31O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyanidin 3,5-di-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Cyanidin 3,5-O-diglucoside" RELATED [KEGG COMPOUND:] synonym: "Cyanin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDFLLVCQYHQOBU-UDQNXQMJDA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1417221 "Beilstein Registry Number" xref: KEGG COMPOUND:C08639 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:27843 ! cyanidin(1+) [Term] id: CHEBI:39784 name: nonaethylene glycol def: "A poly(ethylene glycol) that has formula C18H38O10." [] synonym: "3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H38O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YZUUTMGDONTGTN-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "NONAETHYLENE GLYCOL" EXACT [PDBeChem:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] xref: ChemIDplus:1804294 "Beilstein Registry Number" xref: ChemIDplus:3386-18-3 "CAS Registry Number" xref: PDBeChem:2PE "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:39789 name: 3'-deoxythymidine 5'-monophosphate is_a: CHEBI:27001 ! thymidine phosphate is_a: CHEBI:47973 ! pyrimidine 2',3'-dideoxyribonucleoside monophosphate [Term] id: CHEBI:39807 name: (2S)-2-ethylpiperidine is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:3982 name: cyanopyrazine def: "A pyrazine that has formula C5H3N3." [] synonym: "2-Cyanopyrazine" RELATED [KEGG COMPOUND:] synonym: "2-Pyrazinecarbonitrile" RELATED [NIST Chemistry WebBook:] synonym: "C5H3N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C5H3N3" RELATED FORMULA [ChEBI:] synonym: "Cyanopyrazine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMSVVUSIPKHUMT-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N#Cc1cnccn1" RELATED SMILES [ChEBI:] synonym: "pyrazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrazinecarbonitrile" RELATED [ChemIDplus:] synonym: "Pyrazinenitrile" RELATED [ChemIDplus:] synonym: "Pyrazinonitrile" RELATED [ChemIDplus:] xref: Beilstein:110008 "Beilstein Registry Number" xref: ChemIDplus:19847-12-2 "CAS Registry Number" xref: KEGG COMPOUND:19847-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C02018 "KEGG COMPOUND" xref: NIST Chemistry WebBook:19847-12-2 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:39824 name: piperidin-2-imine is_a: CHEBI:48629 ! iminopiperidine [Term] id: CHEBI:39827 name: fumaraldehyde alt_id: CHEBI:38125 alt_id: CHEBI:39820 def: "A but-2-enedial that has formula C4H4O2." [] synonym: "(2E)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:] synonym: "BUT-2-ENEDIAL" RELATED [PDBeChem:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=JGEMYUOFGVHXKV-OWOJBTEDBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1719541 "Beilstein Registry Number" xref: ChemIDplus:2363-83-9 "CAS Registry Number" xref: PDBeChem:2FU "PDBeChem" is_a: CHEBI:38123 ! but-2-enedial [Term] id: CHEBI:39832 name: methoxyethane def: "An ether that has formula C3H8O." [] synonym: "1-methoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "Aethylmethylaether" RELATED [ChEBI:] synonym: "C2H5OCH3" RELATED [NIST Chemistry WebBook:] synonym: "C3H8O" RELATED FORMULA [ChEBI:] synonym: "CCOC" RELATED SMILES [ChEBI:] synonym: "ethyl methyl ether" RELATED [PDBeChem:] synonym: "InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XOBKSJJDNFUZPF-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Methoxyethan" RELATED [ChEBI:] synonym: "METHOXYETHANE" EXACT [PDBeChem:] synonym: "methoxyethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl ethyl ether" RELATED [ChemIDplus:] synonym: "Methylaethylaether" RELATED [ChEBI:] xref: Beilstein:1730785 "Beilstein Registry Number" xref: ChemIDplus:540-67-0 "CAS Registry Number" xref: Gmelin:163978 "Gmelin Registry Number" xref: NIST Chemistry WebBook:540-67-0 "CAS Registry Number" xref: PDBeChem:2ME "PDBeChem" is_a: CHEBI:25698 ! ether relationship: has_functional_parent CHEBI:16236 ! ethanol [Term] id: CHEBI:39834 name: (2R)-[(4-carbamimidoylphenyl)amino]\{5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl}acetic acid is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:47814 ! tetrahydrofuryl ether [Term] id: CHEBI:39839 name: 3,4-xylenol alt_id: CHEBI:38575 alt_id: CHEBI:39833 alt_id: CHEBI:421746 def: "A phenol that has formula C8H10O." [] synonym: "1,2-Dimethyl-4-hydroxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,3,4-Xylenol" RELATED [ChemIDplus:] synonym: "3,4-dimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-DMP" RELATED [ChemIDplus:] synonym: "4,5-Dimethylphenol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-1,2-dimethylbenzene" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [ChemIDplus:] synonym: "Cc1ccc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YCOXTKKNXUZSKD-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:1099267 "Beilstein Registry Number" xref: ChemIDplus:95-65-8 "CAS Registry Number" xref: NIST Chemistry WebBook:95-65-8 "CAS Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:28063 ! o-xylene [Term] id: CHEBI:39842 name: N-\{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35727 ! triazoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38765 ! oxazolopyridine [Term] id: CHEBI:39854 name: 1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea is_a: CHEBI:47857 ! ureas is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:39857 name: 2,4,6-triaminopyrimidine def: "Compound comprising a pyrimidine core with amino substituents at positions 2, 4 and 6." [] synonym: "2,4,6-Pyrimidinetriamine" RELATED [ChemIDplus:] synonym: "C4H7N5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)/f/h5-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JTTIOYHBNXDJOD-YEHOHHRZCW" RELATED InChIKey [ChEBI:] synonym: "Nc1cc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "pyrimidine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrimidine-2,4,6-triyltriamine" RELATED [ChemIDplus:] xref: Beilstein:118448 "Beilstein Registry Number" xref: ChemIDplus:1004-38-2 "CAS Registry Number" xref: CiteXplore:8911701 "PubMed citation" xref: Gmelin:405732 "Gmelin Registry Number" xref: PDBeChem:3AY "PDBeChem" is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:39867 name: valproic acid alt_id: CHEBI:115217 alt_id: CHEBI:341967 alt_id: CHEBI:39858 alt_id: CHEBI:9926 synonym: "2-n-propyl-n-valeric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-PROPYL-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "2-propylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propylvaleric acid" RELATED [ChemIDplus:] synonym: "4-heptanecarboxylic acid" RELATED [ChemIDplus:] synonym: "acide valproique" RELATED INN [ChemIDplus:] synonym: "acido valproico" RELATED INN [ChemIDplus:] synonym: "acidum valproicum" RELATED INN [ChemIDplus:] synonym: "C8H16O2" RELATED FORMULA [KEGG DRUG:] synonym: "CCCC(CCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Depakene" RELATED BRAND_NAME [KEGG DRUG:] synonym: "di-n-propylacetic acid" RELATED [ChemIDplus:] synonym: "Di-n-propylessigsaeure" RELATED [ChemIDplus:] synonym: "dipropylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "DPA" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIJJYAXOARWZEE-BGGKNDAXCP" RELATED InChIKey [ChEBI:] synonym: "n-DPA" RELATED [DrugBank:] synonym: "valproic acid" RELATED INN [ChemIDplus:] synonym: "Valproinsaeure" RELATED [ChEBI:] xref: ChemIDplus:1750447 "Beilstein Registry Number" xref: ChemIDplus:99-66-1 "CAS Registry Number" xref: DrugBank:DB00313 "DrugBank" xref: KEGG DRUG:D00399 "KEGG DRUG" xref: NIST Chemistry WebBook:99-66-1 "CAS Registry Number" xref: PDBeChem:2PP "PDBeChem" relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: has_role CHEBI:35477 ! antimanic drug [Term] id: CHEBI:39869 name: N(6)-1,2-dicarboxyethyl-5'-adenylic acid is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:39870 name: propylamine alt_id: CHEBI:113396 alt_id: CHEBI:38938 alt_id: CHEBI:39865 def: "An alkylamine that has formula C3H9N." [] synonym: "1-aminopropane" RELATED [ChemIDplus:] synonym: "1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "C3H9N" RELATED FORMULA [ChEBI:] synonym: "CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WGYKZJWCGVVSQN-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "mono-n-propylamine" RELATED [ChemIDplus:] synonym: "n-propylamine" RELATED [ChemIDplus:] synonym: "propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "propylamine" EXACT [NIST Chemistry WebBook:] xref: Beilstein:1098243 "Beilstein Registry Number" xref: ChemIDplus:107-10-8 "CAS Registry Number" xref: Gmelin:1529 "Gmelin Registry Number" xref: NIST Chemistry WebBook:107-10-8 "CAS Registry Number" is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:39874 name: 3'-deoxyguanosine is_a: CHEBI:24458 ! guanosines is_a: CHEBI:36987 ! 3'-deoxyribonucleoside [Term] id: CHEBI:3988 name: cyclandelate def: "The ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels." [] synonym: "3,3,5-trimethylcyclohexyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3,5-trimethylcyclohexyl mandelate" RELATED [ChemIDplus:] synonym: "3,5,5-trimethylcyclohexyl amygdalate" RELATED [DrugBank:] synonym: "C17H24O3" RELATED FORMULA [ChEBI:] synonym: "CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "ciclandelato" RELATED INN [ChemIDplus:] synonym: "cyclandelate" RELATED INN [ChemIDplus:] synonym: "cyclandelatum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WZHCOOQXZCIUNC-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:2216626 "Beilstein Registry Number" xref: ChemIDplus:456-59-7 "CAS Registry Number" xref: DrugBank:DB04838 "DrugBank" xref: KEGG DRUG:D00286 "KEGG DRUG" is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35681 ! secondary alcohol relationship: has_functional_parent CHEBI:35825 ! mandelic acid relationship: has_functional_parent CHEBI:59065 ! 3,3,5-trimethylcyclohexanol relationship: has_role CHEBI:35620 ! vasodilator agent [Term] id: CHEBI:39886 name: 3-[(3S)-1-carbamimidoylpiperidin-3-yl]-L-alanine is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:48656 ! N-carbamimidoylpiperidine [Term] id: CHEBI:39890 name: 2-(3-\{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl}-4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl trihydrogen diphosphate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:39893 name: 4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid is_a: CHEBI:22307 ! aldoxime is_a: CHEBI:22723 ! benzoic acids relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:39894 name: N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:39900 name: N-[(5-methylisoxazol-3-yl)carbonyl]alanyl-L-valyl-N(1)-((1R,2Z)-4-(benzyloxy)-4-oxo-1-\{[(3R)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-L-leucinamide is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:39901 name: 3,4-dimethylaniline def: "Aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals." [] synonym: "1-amino-3,4-dimethylbenzene" RELATED [ChemIDplus:] synonym: "3,4-dimethylaminobenzene" RELATED [ChemIDplus:] synonym: "3,4-dimethylaniline" EXACT [PDBeChem:] synonym: "3,4-DIMETHYLANILINE" EXACT [PDBeChem:] synonym: "3,4-dimethylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dimethylbenzenamine" RELATED [ChemIDplus:] synonym: "3,4-dimethylbenzene-1-amine" RELATED [ChEBI:] synonym: "3,4-dimethylbenzeneamine" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dimethylphenylamine" RELATED [ChemIDplus:] synonym: "3,4-xylidine" RELATED [ChemIDplus:] synonym: "3,4-xylylamine" RELATED [ChemIDplus:] synonym: "4-amino-1,2-dimethylbenzene" RELATED [ChemIDplus:] synonym: "4-amino-o-xylene" RELATED [ChemIDplus:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DOLQYFPDPKPQSS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:507414 "Beilstein Registry Number" xref: ChemIDplus:95-64-7 "CAS Registry Number" xref: DrugBank:DB03018 "DrugBank" xref: NIST Chemistry WebBook:95-64-7 "CAS Registry Number" xref: PDBeChem:34A "PDBeChem" is_a: CHEBI:23806 ! dimethylaniline is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:39905 name: (5-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetic acid is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46867 ! indolyl carboxylic acid [Term] id: CHEBI:39913 name: 5'-O-(dihydroxyphosphanyl)-2'-O-\{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine is_a: CHEBI:48135 ! organic phosphite relationship: has_functional_parent CHEBI:16704 ! uridine [Term] id: CHEBI:39916 name: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis\{N-[(1R)-1-methylbutyl]methanediamine\} synonym: "CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/t19-,20-,27+,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWOSZNMNWGRQCU-SJWRPRNEBZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50459 ! 2,5-diphenylfuran [Term] id: CHEBI:3992 name: cyclic ketone synonym: "Cyclic ketone" EXACT [KEGG COMPOUND:] synonym: "cyclic ketones" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02019 "KEGG COMPOUND" is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:39920 name: 3-methyl-1,3-thiazolium is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:39922 name: 3-methylpyridine alt_id: CHEBI:116154 alt_id: CHEBI:32546 alt_id: CHEBI:39917 def: "A methylpyridine that has formula C6H7N." [] synonym: "3-Mepy" RELATED [IUPAC:] synonym: "3-METHYLPYRIDINE" EXACT [PDBeChem:] synonym: "3-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-picoline" RELATED [NIST Chemistry WebBook:] synonym: "beta-picoline" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [ChEBI:] synonym: "Cc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ITQTTZVARXURQS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "m-methylpyridine" RELATED [ChEBI:] synonym: "m-picoline" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1366 "Beilstein Registry Number" xref: ChemIDplus:108-99-6 "CAS Registry Number" xref: Gmelin:2450 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-99-6 "CAS Registry Number" xref: PDBeChem:3MP "PDBeChem" is_a: CHEBI:50414 ! methylpyridine [Term] id: CHEBI:39930 name: (3R)-3-hydroxy-8'-apo-beta-carotenol def: "An apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position." [] synonym: "(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-HYDROXY-8'-APOCAROTENOL" RELATED [PDBeChem:] synonym: "(3R)-8'-apo-beta-carotene-3,8'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-citraurol" RELATED [ChEBI:] synonym: "C30H42O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNAJVVMDXCOSFY-QCPGYTKSBC" RELATED InChIKey [ChEBI:] xref: Beilstein:5454082 "Beilstein Registry Number" xref: PDBeChem:3ON "PDBeChem" is_a: CHEBI:36783 ! apo carotenoid triterpenoid [Term] id: CHEBI:39931 name: 3-nitrotoluene alt_id: CHEBI:290758 alt_id: CHEBI:35228 alt_id: CHEBI:39924 def: "A nitrotoluene that has formula C7H7NO2." [] synonym: "1-methyl-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-NITROTOLUENE" EXACT [PDBeChem:] synonym: "3-Nitrotoluol" RELATED [ChemIDplus:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(c1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZYHIOPPLUPUJF-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "m-methylnitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-nitrotoluene" RELATED [NIST Chemistry WebBook:] synonym: "m-Nitrotoluol" RELATED [ChemIDplus:] synonym: "meta-Nitrotoluol" RELATED [ChemIDplus:] xref: Beilstein:1906910 "Beilstein Registry Number" xref: ChemIDplus:99-08-1 "CAS Registry Number" xref: Gmelin:279176 "Gmelin Registry Number" xref: NIST Chemistry WebBook:99-08-1 "CAS Registry Number" xref: PDBeChem:3NT "PDBeChem" is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:39932 name: (R)-oct-1-en-3-ol def: "An oct-1-en-3-ol that has formula C8H16O." [] synonym: "(3R)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-OCTEN-3-OL" RELATED [PDBeChem:] synonym: "C8H16O" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSMOENVRRABVKN-QMMMGPOBBS" RELATED InChIKey [ChEBI:] xref: Beilstein:1720732 "Beilstein Registry Number" xref: Beilstein:4654096 "Beilstein Registry Number" xref: PDBeChem:3OL "PDBeChem" is_a: CHEBI:34118 ! oct-1-en-3-ol relationship: is_enantiomer_of CHEBI:46735 ! (S)-oct-1-en-3-ol [Term] id: CHEBI:399329 name: 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid alt_id: CHEBI:41511 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38610 ! indolecarboxylic acid is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:39934 name: (R)-1,2-distearoylphosphatidylethanolamine zwitterion synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1/f/h42H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-UXJUDGNTDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:47768 ! 1,2-distearoylphosphatidylethanolamine zwitterion relationship: is_tautomer_of CHEBI:47766 ! (R)-1,2-distearoylphosphatidylethanolamine [Term] id: CHEBI:39935 name: 2'-deoxy-3'-guanylic acid is_a: CHEBI:23625 ! deoxyguanosine phosphate is_a: CHEBI:36992 ! purine 2'-deoxyribonucleoside 3'-monophosphate [Term] id: CHEBI:3994 name: cyclizine alt_id: CHEBI:127546 def: "A N-alkylpiperazine that has formula C18H22N2." [] synonym: "( -)-1-Diphenylmethyl-4-methylpiperazine" RELATED [ChemIDplus:] synonym: "(N-Benzhydryl)(N'-methyl)diethylenediamine" RELATED [ChemIDplus:] synonym: "1-(diphenylmethyl)-4-methylpiperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(Diphenylmethyl)-4-methylpiperazine" RELATED [ChemIDplus:] synonym: "1-Benzhydryl-4-methylpiperazin" RELATED [ChemIDplus:] synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ciclizina" RELATED INN [ChEBI:] synonym: "CN1CCN(CC1)C(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "Cyclizine" EXACT [KEGG COMPOUND:] synonym: "cyclizine" RELATED INN [ChemIDplus:] synonym: "cyclizine" RELATED INN [ChEBI:] synonym: "cyclizinum" RELATED INN [ChEBI:] synonym: "InChI=1/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UVKZSORBKUEBAZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "N-Benzhydryl-N'-methylpiperazine" RELATED [ChemIDplus:] synonym: "N-Methyl-N'-benzhydrylpiperazine" RELATED [ChemIDplus:] xref: Beilstein:230441 "Beilstein Registry Number" xref: ChemIDplus:82-92-8 "CAS Registry Number" xref: DrugBank:DB01176 "DrugBank" xref: KEGG COMPOUND:C06930 "KEGG COMPOUND" xref: KEGG DRUG:D03621 "KEGG DRUG" xref: Patent:US2630435 "Patent" is_a: CHEBI:46845 ! N-alkylpiperazine relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:39946 name: (2R)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:39949 name: triphosphoric acid alt_id: CHEBI:29203 alt_id: CHEBI:39942 def: "An acyclic phosphorus acid anhydride that has formula H5O10P3." [] synonym: "1,7-dihydrido-2,4,6-trihydroxido-2,4,6-trioxido-1,3,5,7-tetraoxy-2,4,6-triphosphy-[7]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "acide triphosphorique" RELATED [ChEBI:] synonym: "bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "catena-triphosphoric acid" RELATED [IUPAC:] synonym: "H5O10P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "H5P3O10" RELATED [IUPAC:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-NJRRFGNWCZ" RELATED InChIKey [ChEBI:] synonym: "mu-[hydroxidotrioxidophosphato(2-)-1kappaO,2kappaO]-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "OP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "pentahydroxido-1kappa(2)O,2kappaO,3kappa(2)O-di-mu-oxido-trioxido-1kappaO,2kappaO,3kappaO-triphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "triphosphoric acid" EXACT [PDBeChem:] synonym: "Triphosphorsaeure" RELATED [ChEBI:] synonym: "tripolyphosphoric acid" RELATED [ChEBI:] xref: ChemIDplus:10380-08-2 "CAS Registry Number" xref: Gmelin:185379 "Gmelin Registry Number" xref: KEGG COMPOUND:C00536 "KEGG COMPOUND" xref: PDBeChem:3PO "PDBeChem" is_a: CHEBI:33457 ! phosphorus oxoacid is_a: CHEBI:37786 ! acyclic phosphorus acid anhydride relationship: is_conjugate_acid_of CHEBI:48313 ! triphosphate(1-) [Term] id: CHEBI:39950 name: 4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine) is_a: CHEBI:35727 ! triazoles is_a: CHEBI:46815 ! 1,2,5-oxadiazole [Term] id: CHEBI:3996 name: cyclobenzaprine alt_id: CHEBI:128119 def: "5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm." [] synonym: "(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine" RELATED [ChEMBL:] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "ciclobenzaprina" RELATED INN [ChemIDplus:] synonym: "CN(C)CCC=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "Cyclobenzaprine" EXACT [KEGG COMPOUND:] synonym: "cyclobenzaprine" RELATED INN [ChemIDplus:] synonym: "cyclobenzaprinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JURKNVYFZMSNLP-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2126383 "Beilstein Registry Number" xref: ChEMBL:17725338 "PubMed citation" xref: ChEMBL:18027916 "PubMed citation" xref: DrugBank:DB00924 "DrugBank" xref: KEGG COMPOUND:303-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C06931 "KEGG COMPOUND" xref: KEGG DRUG:D07758 "KEGG DRUG" xref: NIST Chemistry WebBook:303-53-7 "CAS Registry Number" xref: Patent:GB858187 "Patent" is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_parent_hydride CHEBI:35642 ! dibenzo[a,d][7]annulene relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:39964 name: 1,2-dideoxyribofuranose 5-phosphate is_a: CHEBI:47894 ! 1,2-dideoxyribose phosphate relationship: has_functional_parent CHEBI:33942 ! ribose [Term] id: CHEBI:3997 name: cyclobenzaprine hydrochloride def: "The hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm." [] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "cyclobenzaprine HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXEAYBOGHINOKW-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:6247987 "Beilstein Registry Number" xref: ChemIDplus:6202-23-9 "CAS Registry Number" xref: DrugBank:DB00924 "DrugBank" xref: KEGG DRUG:6202-23-9 "CAS Registry Number" xref: KEGG DRUG:D00772 "KEGG DRUG" xref: Patent:FR2100873 "Patent" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_parent_hydride CHEBI:35642 ! dibenzo[a,d][7]annulene relationship: has_part CHEBI:3996 ! cyclobenzaprine relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:39970 name: (2S)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:39971 name: triethylphosphine alt_id: CHEBI:30383 alt_id: CHEBI:39962 def: "A tertiary phosphine that has formula C6H15P." [] synonym: "C6H15P" RELATED FORMULA [ChEBI:] synonym: "CCP(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RXJKFRMDXUJTEX-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "PEt3" RELATED [ChEBI:] synonym: "triethyl phosphine" RELATED [ChemIDplus:] synonym: "TRIETHYLPHOSPHANE" RELATED [PDBeChem:] synonym: "triethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "triethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "triethylphosphorus" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:554-70-1 "CAS Registry Number" xref: Gmelin:2485 "Gmelin Registry Number" xref: NIST Chemistry WebBook:554-70-1 "CAS Registry Number" xref: PDBeChem:3EP "PDBeChem" is_a: CHEBI:35886 ! tertiary phosphine [Term] id: CHEBI:399729 name: N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine alt_id: CHEBI:41755 is_a: CHEBI:24129 ! furans is_a: CHEBI:26421 ! pyridines is_a: CHEBI:32863 ! secondary amine [Term] id: CHEBI:399731 name: N,N-dimethyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine alt_id: CHEBI:41744 is_a: CHEBI:24129 ! furans is_a: CHEBI:26421 ! pyridines is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:39974 name: N-[(3-nitro-4-\{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:39979 name: 3-(\{(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile is_a: CHEBI:24628 ! imidazolidine-2,4-dione is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:25477 ! naphthalenes relationship: has_functional_parent CHEBI:27991 ! benzonitrile [Term] id: CHEBI:39981 name: (3S)-tetrahydrofuran-3-yl (1R,2S)-3-[4-((1R)-2-\{[(S)-amino(hydroxy)methyl]oxy}-2,3-dihydro-1H-inden-1-yl)-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropylcarbamate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:47020 ! tetrahydrofuryl ester relationship: has_parent_hydride CHEBI:41921 ! 1H-indene [Term] id: CHEBI:39997 name: 3-methyl-1,3-oxazolidin-2-one is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:40004 name: ADP-(3-O-acetyl-D-lyxose) is_a: CHEBI:17193 ! ADP-aldose [Term] id: CHEBI:40009 name: cycloserine alt_id: CHEBI:143740 def: "An organonitrogen heterocyclic antibiotic that has formula C3H6N2O2." [] synonym: "(+)-4-Amino-3-isoxazolidinone" RELATED [ChemIDplus:] synonym: "(4R)-4-aminoisoxazolidin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4-AMINO-ISOXAZOLIDIN-3-ONE" RELATED [PDBeChem:] synonym: "alpha-Cycloserine" RELATED [NIST Chemistry WebBook:] synonym: "C3H6N2O2" RELATED FORMULA [ChemIDplus:] synonym: "D-Cycloserine" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=DYDCUQKUCUHJBH-FIXCMCSDDT" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1CONC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:80798 "Beilstein Registry Number" xref: ChemIDplus:68-41-7 "CAS Registry Number" xref: LIPID MAPS:LMPK14000007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:68-41-7 "CAS Registry Number" xref: PDBeChem:4AX "PDBeChem" is_a: CHEBI:25558 ! organonitrogen heterocyclic antibiotic is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic is_a: CHEBI:38329 ! oxazolidines relationship: has_role CHEBI:33231 ! antitubercular drug [Term] id: CHEBI:40012 name: 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7a-tetrahydro-7H-pyrazolo[4,3-d]pyrimidin-7-one is_a: CHEBI:26421 ! pyridines is_a: CHEBI:38669 ! pyrazolopyrimidine is_a: CHEBI:38777 ! azetidines [Term] id: CHEBI:40036 name: amitrole alt_id: CHEBI:1448 alt_id: CHEBI:40029 def: "An aromatic amine that has formula C2H4N4." [] synonym: "1H-1,2,4-triazol-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-1,2,4-triazol-3-ylamine" RELATED [ChemIDplus:] synonym: "2-Amino-1,3,4-triazole" RELATED [KEGG COMPOUND:] synonym: "3-Amino-1,2,4-triazole" RELATED [KEGG COMPOUND:] synonym: "3-amino-s-triazole" RELATED [NIST Chemistry WebBook:] synonym: "3-AT" RELATED [ChemIDplus:] synonym: "Aminotriazole" RELATED [KEGG COMPOUND:] synonym: "Amitrole" EXACT [KEGG COMPOUND:] synonym: "C2H4N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KLSJWNVTNUYHDU-YPUDGCQOCD" RELATED InChIKey [ChEBI:] synonym: "Nc1nc[nH]n1" RELATED SMILES [ChEBI:] xref: Beilstein:107687 "Beilstein Registry Number" xref: ChemIDplus:61-82-5 "CAS Registry Number" xref: Gmelin:200706 "Gmelin Registry Number" xref: KEGG COMPOUND:61-82-5 "CAS Registry Number" xref: KEGG COMPOUND:C11261 "KEGG COMPOUND" xref: NIST Chemistry WebBook:61-82-5 "CAS Registry Number" is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:35727 ! triazoles [Term] id: CHEBI:40038 name: 3-(5-\{[5-(carbamoylamino)-2-oxo-2H-indol-3-yl]methyl}-1H-pyrrol-3-yl)-N-(2-piperidin-1-ylethyl)benzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24829 ! indolones is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:40044 name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46969 ! benzoxazine [Term] id: CHEBI:40050 name: amprenavir alt_id: CHEBI:117347 alt_id: CHEBI:2684 alt_id: CHEBI:284520 alt_id: CHEBI:288377 alt_id: CHEBI:305877 alt_id: CHEBI:40043 alt_id: CHEBI:416275 alt_id: CHEBI:422026 def: "A tetrahydrofuryl ester that has formula C25H35N3O6S." [] synonym: "(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate" RELATED [ChemIDplus:] synonym: "(3S)-tetrahydrofuran-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Agenerase" RELATED [ChemIDplus:] synonym: "Amprenavir" EXACT [KEGG DRUG:] synonym: "Amprenavir" EXACT [KEGG COMPOUND:] synonym: "C25H35N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=YMARZQAQMVYCKC-RGRKSSPIDA" RELATED InChIKey [ChEBI:] xref: Beilstein:10126027 "Beilstein Registry Number" xref: ChemIDplus:161814-49-9 "CAS Registry Number" xref: KEGG COMPOUND:161814-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C08086 "KEGG COMPOUND" xref: KEGG DRUG:D00894 "KEGG DRUG" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47020 ! tetrahydrofuryl ester relationship: has_role CHEBI:35660 ! HIV protease inhibitor relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:40052 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:48036 ! N-glycosylpyrrolopyrimidine relationship: is_tautomer_of CHEBI:40100 ! 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol relationship: is_tautomer_of CHEBI:40112 ! 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one [Term] id: CHEBI:400530 name: (2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide alt_id: CHEBI:43574 is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:26513 ! quinolines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:46948 ! diazepanone [Term] id: CHEBI:40059 name: (3S)-1-\{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}-4,4-dimethylpyrrolidin-3-yl \{(1S)-1-[1-hydroxy-2-oxo-2-\{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:40071 name: 4-amino-1,8-naphthalimide alt_id: CHEBI:305525 alt_id: CHEBI:36675 alt_id: CHEBI:40064 def: "A benzoisoquinoline that has formula C12H8N2O2." [] synonym: "4-amino-1,8-naphthalimide" EXACT [ChemIDplus:] synonym: "4-aminonaphthalene-1,8-dicarboximide" RELATED [ChemIDplus:] synonym: "4-aminonaphthalimide" RELATED [ChemIDplus:] synonym: "6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE" RELATED [PDBeChem:] synonym: "C12H8N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSMIFVHARFVINF-YHMJCDSICE" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2C(=O)NC(=O)c3cccc1c23" RELATED SMILES [ChEBI:] xref: ChemIDplus:1742-95-6 "CAS Registry Number" xref: PDBeChem:4AN "PDBeChem" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:39200 ! benzoisoquinoline [Term] id: CHEBI:40082 name: 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(2H,3H)-trione is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:40083 name: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-\{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide alt_id: CHEBI:343180 def: "A hydroxamic acid that has formula C25H27N3O4." [] synonym: "(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE" RELATED [PDBeChem:] synonym: "C25H27N3O4" RELATED FORMULA [PDBeChem:] synonym: "C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDMIPBHQKFOFQW-DPEBLXRWDS" RELATED InChIKey [ChEBI:] xref: Beilstein:9298132 "Beilstein Registry Number" xref: PDBeChem:541 "PDBeChem" is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:26513 ! quinolines is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:40087 name: N-[(5-\{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}thiophen-2-yl)carbonyl]-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:40098 name: methyl (6-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetate is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46939 ! indolyl carboxylate ester [Term] id: CHEBI:40100 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:48036 ! N-glycosylpyrrolopyrimidine relationship: is_tautomer_of CHEBI:40052 ! 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one relationship: is_tautomer_of CHEBI:40112 ! 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one [Term] id: CHEBI:40109 name: (R)-1-amino-1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:40112 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:48036 ! N-glycosylpyrrolopyrimidine relationship: is_tautomer_of CHEBI:40052 ! 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one relationship: is_tautomer_of CHEBI:40100 ! 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol [Term] id: CHEBI:40117 name: 1,4'-bipiperidine alt_id: CHEBI:394745 def: "A bipiperidine that has formula C10H20N2." [] synonym: "1,4'-bipiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4'-bipiperidyl" RELATED [ChemIDplus:] synonym: "4-piperidin-1-ylpiperidine" RELATED [ChEBI:] synonym: "4-PIPERIDINO-PIPERIDINE" RELATED [PDBeChem:] synonym: "C10H20N2" RELATED FORMULA [ChEBI:] synonym: "C1CCN(CC1)C1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QDVBKXJMLILLLB-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:1098957 "Beilstein Registry Number" xref: ChemIDplus:4897-50-1 "CAS Registry Number" xref: Gmelin:1723446 "Gmelin Registry Number" xref: PDBeChem:4PN "PDBeChem" is_a: CHEBI:49328 ! bipiperidine [Term] id: CHEBI:40118 name: \{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid def: "A sulfamic acid that has formula C21H21N5O5S." [] synonym: "C21H21N5O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDBFKLPNPUPRI-LELJVTLKCJ" RELATED InChIKey [ChEBI:] synonym: "{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID" RELATED [PDBeChem:] xref: PDBeChem:4UN "PDBeChem" is_a: CHEBI:35719 ! sulfamic acids is_a: CHEBI:46809 ! 1,2,4-oxadiazole [Term] id: CHEBI:40128 name: (2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:40133 name: (-)-rolipram alt_id: CHEBI:281755 alt_id: CHEBI:40062 alt_id: CHEBI:40127 alt_id: CHEBI:45436 def: "The (R)-enantiomer of rolipram." [] synonym: "(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-rolipram" RELATED [ChEBI:] synonym: "(R)-4-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one" RELATED [ChEMBL:] synonym: "(R)-rolipram" RELATED [ChEBI:] synonym: "[H][C@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1" RELATED SMILES [ChEBI:] synonym: "C16H21NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJORMJIFDVBMOB-ZIMDTWQLDD" RELATED InChIKey [ChEBI:] synonym: "ROLIPRAM" RELATED [PDBeChem:] xref: Beilstein:5442919 "Beilstein Registry Number" xref: PDBeChem:ROL "PDBeChem" is_a: CHEBI:104872 ! rolipram relationship: is_enantiomer_of CHEBI:59540 ! (+)-rolipram [Term] id: CHEBI:40139 name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid alt_id: CHEBI:157440 def: "A pyrrolidinedicarboxylic acid that has formula C6H10N2O4." [] synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT [PDBeChem:] synonym: "(2R,4R)-APDC" RELATED [ChEBI:] synonym: "C6H10N2O4" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZFMJVJDSYRWDQ-DLXCMKBZDS" RELATED InChIKey [ChEBI:] synonym: "N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7411558 "Beilstein Registry Number" xref: PDBeChem:52A "PDBeChem" is_a: CHEBI:46794 ! pyrrolidinedicarboxylic acid [Term] id: CHEBI:40142 name: butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetate is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:40208 ! (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetic acid [Term] id: CHEBI:40145 name: 6-\{[1-(benzylsulfonyl)piperidin-4-yl]amino}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:48588 ! aminopiperidine is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48719 ! thienobenzothiophene relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:40146 name: benzyl \{(1S)-5-amino-1-[(S)-hydroxy(5-\{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)methyl]pentyl}carbamate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:46809 ! 1,2,4-oxadiazole is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:40149 name: (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide def: "A pyrrolidinecarboxamide that has formula C17H22N2O2." [] synonym: "(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE" EXACT [PDBeChem:] synonym: "(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O2" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=BVUSHGJZBZMDML-XCXMHTFKDE" RELATED InChIKey [ChEBI:] synonym: "O=C1C[C@@H](CN1C1CCCCC1)C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] xref: PDBeChem:566 "PDBeChem" is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:40153 name: 4-(4-methylpiperazin-1-yl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46866 ! pyrrolopyrazole is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:40161 name: N-\{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl}methanesulfonamide is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:40165 name: N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:46866 ! pyrrolopyrazole is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:40167 name: 5-iodotubercidin alt_id: CHEBI:260386 alt_id: CHEBI:290321 def: "An organoiodine compound that has formula C11H13IN4O4." [] synonym: "(2R,3R,4S,5R)-2-(4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol" RELATED [PDBeChem:] synonym: "5-iodo-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "7-iodo-7-deazaadenosine" RELATED [ChEBI:] synonym: "7-iodotubercidin" RELATED [ChEBI:] synonym: "C11H13IN4O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHSIXKUPQCKWBY-UQZPRPQXDD" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:24386-93-4 "CAS Registry Number" xref: PDBeChem:5ID "PDBeChem" is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:48267 ! tubercidin [Term] id: CHEBI:40169 name: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine] is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50459 ! 2,5-diphenylfuran [Term] id: CHEBI:40172 name: 2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:40173 name: 2-amino-3-(cystein-S-yl)isoxazolidin-5-ylacetic acid is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:401782 name: (2S,4S,5R)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid alt_id: CHEBI:40197 is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46794 ! pyrrolidinedicarboxylic acid [Term] id: CHEBI:40179 name: 2',5'-dideoxy-5'-fluoroadenosine is_a: CHEBI:22260 ! adenosines is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:40189 name: 2-[5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl]-N-\{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl}acetamide is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46810 ! 1,3,4-oxadiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:40193 name: 1-deoxy-1-\{[2,6-dioxo-5-(5-phosphonopentyl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol is_a: CHEBI:22532 ! aminouracil relationship: has_functional_parent CHEBI:15963 ! D-ribitol relationship: has_functional_parent CHEBI:44976 ! phosphonic acid relationship: is_tautomer_of CHEBI:43332 ! 1-deoxy-1-{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino}-D-ribitol [Term] id: CHEBI:40194 name: 6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N(4)-(2-phenylethyl)pyrimidine-2,4-diamine is_a: CHEBI:26513 ! quinolines is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:401972 name: (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol alt_id: CHEBI:41501 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38672 ! flavanoid is_a: CHEBI:48737 ! N-oxyethylpiperidine [Term] id: CHEBI:40205 name: 5-methyl-1H-benzimidazole alt_id: CHEBI:33069 alt_id: CHEBI:361610 alt_id: CHEBI:40201 synonym: "5-methyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "5-METHYLBENZIMIDAZOLE" RELATED [PDBeChem:] synonym: "6-methyl-1H-benzimidazole" RELATED [PDBeChem:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2[nH]cnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWXZXCZBMQPOBF-BGGKNDAXCS" RELATED InChIKey [ChEBI:] xref: Beilstein:2628 "Beilstein Registry Number" xref: ChemIDplus:614-97-1 "CAS Registry Number" xref: NIST Chemistry WebBook:614-97-1 "CAS Registry Number" xref: PDBeChem:5MB "PDBeChem" relationship: has_parent_hydride CHEBI:41275 ! 1H-benzimidazole [Term] id: CHEBI:40208 name: (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetic acid is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:48590 ! hydroxypiperidine relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:40211 name: 6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46985 ! thienopyrroloimidazole [Term] id: CHEBI:40218 name: (5R)-6-(4-\{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:37142 ! organoiodine compound [Term] id: CHEBI:40232 name: N-\{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:40237 name: sitagliptin alt_id: CHEBI:463589 def: "A triazolopyrazine that has formula C16H15F6N5O." [] synonym: "(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE" RELATED [PDBeChem:] synonym: "(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15F6N5O" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFFMDFFZMYYVKS-SECBINFHBD" RELATED InChIKey [ChEBI:] synonym: "MK-0431" RELATED [DrugBank:] synonym: "N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F" RELATED SMILES [ChEBI:] xref: Beilstein:9962060 "Beilstein Registry Number" xref: ChemIDplus:486460-32-6 "CAS Registry Number" xref: DrugBank:DB01261 "DrugBank" xref: PDBeChem:715 "PDBeChem" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48277 ! triazolopyrazine relationship: has_role CHEBI:48353 ! serine proteinase inhibitor [Term] id: CHEBI:40238 name: 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:4024 name: cyclopentolate def: "The ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action." [] synonym: "(+-)-cyclopentolate" RELATED [ChEBI:] synonym: "1-hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester" RELATED [ChEBI:] synonym: "2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate" RELATED [ChEBI:] synonym: "2-phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester" RELATED [ChEBI:] synonym: "alpha-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester" RELATED [ChEBI:] synonym: "beta-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate" RELATED [NIST Chemistry WebBook:] synonym: "beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate" RELATED [ChEBI:] synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ciclopentolato" RELATED INN [ChemIDplus:] synonym: "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "cyclopentolate" RELATED INN [ChemIDplus:] synonym: "Cyclopentolate" EXACT [KEGG COMPOUND:] synonym: "cyclopentolatum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SKYSRIRYMSLOIN-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2147087 "Beilstein Registry Number" xref: ChemIDplus:512-15-2 "CAS Registry Number" xref: DrugBank:DB00979 "DrugBank" xref: KEGG COMPOUND:512-15-2 "CAS Registry Number" xref: KEGG COMPOUND:C06932 "KEGG COMPOUND" xref: KEGG DRUG:D07759 "KEGG DRUG" xref: NIST Chemistry WebBook:512-15-2 "CAS Registry Number" xref: Patent:US2554511 "Patent" is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:50996 ! tertiary amino compound relationship: has_functional_parent CHEBI:271436 ! N,N-dimethylethanolamine relationship: has_functional_parent CHEBI:59684 ! (1-hydroxycyclopentyl)phenylacetic acid relationship: has_role CHEBI:33295 ! diagnostic agent relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50370 ! parasympatholytic relationship: has_role CHEBI:50513 ! mydriatic agent [Term] id: CHEBI:40240 name: N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3-methylphenyl)-6-oxo-5-[(quinolin-8-ylmethyl)amino]pyrimidin-1(6H)-yl]acetamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:26513 ! quinolines is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:48536 ! amidopyrimidine [Term] id: CHEBI:4025 name: cyclopentolate hydrochloride def: "The hydrochloride salt of cyclopentolate. It is used to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action." [] synonym: "(+-)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "2-(dimethylamino)ethyl (+-)-1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate hydrochloride" RELATED [ChemIDplus:] synonym: "beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate hydrochloride" RELATED [ChemIDplus:] synonym: "cyclopentolate HCl" RELATED [ChemIDplus:] xref: Beilstein:3760509 "Beilstein Registry Number" xref: ChemIDplus:5870-29-1 "CAS Registry Number" xref: DrugBank:DB00979 "DrugBank" xref: KEGG DRUG:5870-29-1 "CAS Registry Number" xref: KEGG DRUG:D01002 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:4024 ! cyclopentolate relationship: has_role CHEBI:33295 ! diagnostic agent relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50370 ! parasympatholytic relationship: has_role CHEBI:50513 ! mydriatic agent [Term] id: CHEBI:40251 name: N-\{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-N(2)-carbamoyl-L-valinamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:27267 ! valine derivative is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:4026 name: cyclophosphamide hydrate def: "The monohydrate of cyclophosphamide." [] synonym: "(+-)-2-(Bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide monohydrate" RELATED [ChemIDplus:] synonym: "(Bis(chloro-2-ethyl)amino)-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 monohydrate" RELATED [ChemIDplus:] synonym: "1-Bis(2-chloroethyl)amino-1-oxo-2-aza-5-oxaphosphoridine monohydrate" RELATED [ChemIDplus:] synonym: "2-(Bis(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphocyclohexane 2-oxide monohydrate" RELATED [ChemIDplus:] synonym: "2-(Di(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphacyclohexane-2-oxide monohydrate" RELATED [ChemIDplus:] synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester monohydrate" RELATED [ChemIDplus:] synonym: "C7H15Cl2N2O2P.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C7H17Cl2N2O3P" RELATED FORMULA [ChEBI:] synonym: "cyclophosphamide" RELATED INN [ChemIDplus:] synonym: "Cyclophosphamide" RELATED [KEGG DRUG:] synonym: "Cyclophosphamide monohydrate" RELATED [ChemIDplus:] synonym: "InChI=1/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2/f/h10H;" RELATED InChI [ChEBI:] synonym: "InChIKey=PWOQRKCAHTVFLB-MJDAXUNECX" RELATED InChIKey [ChEBI:] synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-Bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxaphosphorin-2-amine, 2-oxide monohydrate" RELATED [ChemIDplus:] synonym: "N,N-Bis(beta-chloroethyl)-N',O-trimethylenephosphoric acid ester diamide monohydrate" RELATED [ChemIDplus:] synonym: "O.ClCCN(CCCl)P1(=O)NCCCO1" RELATED SMILES [ChEBI:] xref: Beilstein:8167897 "Beilstein Registry Number" xref: ChemIDplus:6055-19-2 "CAS Registry Number" xref: DrugBank:6055-19-2 "CAS Registry Number" xref: DrugBank:DB00531 "DrugBank" xref: KEGG DRUG:6055-19-2 "CAS Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:4027 ! cyclophosphamide relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:40265 name: 1,2-di-O-palmitoyl-sn-glycero-3-phosphocholine def: "The 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine." [] synonym: "(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(hexadecanoyloxy)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "C40H81NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1/fC40H81NO8P/h44H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KILNVBDSWZSGLL-HHAKTDIZDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4171099 "Beilstein Registry Number" xref: CiteXplore:16874306 "PubMed citation" xref: PDB:2H26 "PDB" is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:4027 name: cyclophosphamide alt_id: CHEBI:108417 def: "A cyclic phosphorodiamide-based nitrogen mustard." [] synonym: "(+-)-Cyclophosphamide" RELATED [ChemIDplus:] synonym: "(RS)-Cyclophosphamide" RELATED [ChemIDplus:] synonym: "2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide" RELATED [NIST Chemistry WebBook:] synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester" RELATED [ChemIDplus:] synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCN(CCCl)P1(=O)NCCCO1" RELATED SMILES [ChEBI:] synonym: "Cyclophosphamide anhydrous" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMSMOCZEIVJLDB-KZFATGLACB" RELATED InChIKey [ChEBI:] synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide" RELATED [IUPAC:] xref: Beilstein:11744 "Beilstein Registry Number" xref: ChemIDplus:50-18-0 "CAS Registry Number" xref: DrugBank:DB00531 "DrugBank" xref: KEGG COMPOUND:50-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C07888 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-18-0 "CAS Registry Number" is_a: CHEBI:35467 ! phosphorodiamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37598 ! nitrogen mustard relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:40275 name: (5-\{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol is_a: CHEBI:24828 ! indoles is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35727 ! triazoles is_a: CHEBI:38769 ! indazoles [Term] id: CHEBI:40279 name: allopurinol alt_id: CHEBI:2601 alt_id: CHEBI:40276 def: "A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring." [] synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one" RELATED [ChemIDplus:] synonym: "1H-Pyrazolo(3,4-d)pyrimidin-4-ol" RELATED [ChemIDplus:] synonym: "1H-pyrazolo[3,4-d]pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Hydroxypyrazolol(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "4-HPP" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3,4-pyrazolopyrimidine" RELATED [ChemIDplus:] synonym: "4-Hydroxypyrazolo(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "4-Hydroxypyrazolopyrimidine" RELATED [ChemIDplus:] synonym: "4-Hydroxypyrazolyl(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "4H-Pyrazolo(3,4-d)pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "AL-100" RELATED [ChemIDplus:] synonym: "Allopurinol" EXACT [KEGG DRUG:] synonym: "Allopurinolum" RELATED [ChemIDplus:] synonym: "Alopurinol" RELATED [ChemIDplus:] synonym: "C5H4N4O" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFCNXPDARWKPPY-XMBMESGPCU" RELATED InChIKey [ChEBI:] synonym: "Oc1ncnc2[nH]ncc12" RELATED SMILES [ChEBI:] synonym: "Zyloprim (TN)" RELATED [KEGG DRUG:] xref: Beilstein:608611 "Beilstein Registry Number" xref: ChemIDplus:315-30-0 "CAS Registry Number" xref: CiteXplore:7602118 "PubMed citation" xref: DrugBank:DB00437 "DrugBank" xref: KEGG DRUG:315-30-0 "CAS Registry Number" xref: KEGG DRUG:D00224 "KEGG DRUG" xref: NIST Chemistry WebBook:315-30-0 "CAS Registry Number" is_a: CHEBI:27171 ! organic heterobicyclic compound relationship: has_parent_hydride CHEBI:50092 ! 1H-pyrazolo[4,3-d]pyrimidine relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35634 ! xanthine oxidase inhibitor [Term] id: CHEBI:40286 name: 6-[(S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:26421 ! pyridines is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:40290 name: DAS869 alt_id: CHEBI:38302 alt_id: CHEBI:40285 def: "A benzoylpyrazole that has formula C23H26N2O5S." [] synonym: "(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[4'-methoxy-2-methyl-6-(methanesulfonyl)biphenyl-3-yl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26N2O5S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1c(C)c(ccc1S(C)(=O)=O)C(=O)c1cnn(c1O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFXBZIGDFPGBY-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:38318 ! benzoylpyrazole relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:38317 ! HPPD inhibitor [Term] id: CHEBI:40291 name: 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-amine is_a: CHEBI:20702 ! 2-aminopurine is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate [Term] id: CHEBI:40295 name: 3-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35359 ! carboxamidine [Term] id: CHEBI:403 name: (S)-4,5-dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylic acid is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:40303 name: lovastatin alt_id: CHEBI:103182 alt_id: CHEBI:109495 alt_id: CHEBI:301543 alt_id: CHEBI:40299 alt_id: CHEBI:6544 alt_id: CHEBI:667180 def: "A delta-lactone that has formula C24H36O5." [] synonym: "(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate" RELATED [ChemIDplus:] synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,6alpha-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone" RELATED [ChemIDplus:] synonym: "6alpha-methylcompactin" RELATED [ChemIDplus:] synonym: "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "C24H36O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCZOHLXUXFIOCF-BXMDZJJMBQ" RELATED InChIKey [ChEBI:] synonym: "LOVASTATIN" EXACT [PDBeChem:] synonym: "Lovastatin" EXACT [KEGG COMPOUND:] synonym: "Mevacor" RELATED BRAND_NAME [ChemIDplus:] synonym: "Mevinolin" RELATED [ChemIDplus:] synonym: "MK-803" RELATED [KEGG DRUG:] synonym: "ML-530B" RELATED [KEGG DRUG:] xref: ChemIDplus:3631989 "Beilstein Registry Number" xref: ChemIDplus:75330-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C07074 "KEGG COMPOUND" xref: KEGG DRUG:75330-75-5 "CAS Registry Number" xref: KEGG DRUG:D00359 "KEGG DRUG" xref: PDBeChem:803 "PDBeChem" is_a: CHEBI:18946 ! delta-lactone is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:10319 ! 1-naphthol relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35664 ! hydroxymethylglutaryl-CoA reductase inhibitor relationship: has_role CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:40304 name: 8-hydroxy-2'-deoxyguanosine def: "Guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage." [] synonym: "2'-deoxy-8-hydroxyguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydro-2'-deoxy-8-oxoguanosine" RELATED [ChemIDplus:] synonym: "8-HYDROXY-2'-DEOXYGUANOSINE" EXACT [PDBeChem:] synonym: "8-Hydroxydeoxyguanosine" RELATED [ChemIDplus:] synonym: "8-OHdG" RELATED [ChEBI:] synonym: "8-Oxo-2'-deoxyguanine" RELATED [ChemIDplus:] synonym: "8-Oxo-7,8-dihydro-2'-deoxyguanosine" RELATED [ChemIDplus:] synonym: "8-Oxo-7-hydrodeoxyguanosine" RELATED [ChemIDplus:] synonym: "8-Oxo-dG" RELATED [ChemIDplus:] synonym: "8-Oxoguanosine" RELATED [ChemIDplus:] synonym: "C10H13N5O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1/f/h14,19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HCAJQHYUCKICQH-YJTZOLFGDL" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(O)nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:5994628 "Beilstein Registry Number" xref: ChemIDplus:88847-89-6 "CAS Registry Number" xref: DrugBank:88847-89-6 "CAS Registry Number" xref: DrugBank:DB02502 "DrugBank" xref: PDBeChem:8HG "PDBeChem" is_a: CHEBI:24458 ! guanosines relationship: has_role CHEBI:59163 ! biomarker [Term] id: CHEBI:4031 name: cyclosporin A def: "A homodetic cyclic peptide that has formula C62H111N11O12." [] synonym: "(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)" RELATED [ChEBI:] synonym: "1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]" RELATED [JCBN:] synonym: "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" EXACT IUPAC_NAME [IUPAC:] synonym: "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" RELATED [ChEBI:] synonym: "Antibiotic S 7481F1" RELATED [ChemIDplus:] synonym: "C62H111N11O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "Ciclosporin" RELATED [KEGG COMPOUND:] synonym: "ciclosporin" RELATED INN [KEGG DRUG:] synonym: "ciclosporina" RELATED INN [ChemIDplus:] synonym: "ciclosporine" RELATED INN [ChemIDplus:] synonym: "ciclosporinum" RELATED INN [ChemIDplus:] synonym: "Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)" RELATED [ChemIDplus:] synonym: "Cyclosporin A" EXACT [KEGG COMPOUND:] synonym: "Cyclosporine" RELATED [ChemIDplus:] synonym: "Cyclosporine" RELATED [KEGG COMPOUND:] synonym: "Gengraf" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42+,43-,44+,45-,46+,47+,49+,50-,51+,52-/m1/s1/f/h63-66H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMATZTZNYRCHOR-MDVWSCMIDT" RELATED InChIKey [ChEBI:] synonym: "Neoral" RELATED BRAND_NAME [DrugBank:] synonym: "Sandimmune" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:3647785 "Beilstein Registry Number" xref: ChemIDplus:59865-13-3 "CAS Registry Number" xref: DrugBank:DB00091 "DrugBank" xref: KEGG COMPOUND:59865-13-3 "CAS Registry Number" xref: KEGG COMPOUND:C05086 "KEGG COMPOUND" xref: KEGG DRUG:D00184 "KEGG DRUG" xref: Patent:US4117118 "Patent" is_a: CHEBI:24613 ! homodetic cyclic peptide relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:40326 name: 5-iodo-2-(oxaloamino)benzoic acid alt_id: CHEBI:30877 alt_id: CHEBI:330361 alt_id: CHEBI:40319 def: "An organoiodine compound that has formula C9H6INO5." [] synonym: "2-[(carboxycarbonyl)amino]-5-iodobenzoic acid" RELATED [PDBeChem:] synonym: "5-iodo-2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID" RELATED [PDBeChem:] synonym: "C9H6INO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHSWHSQPJKMCPN-NLRSHAIYCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3340649 "Beilstein Registry Number" xref: PDBeChem:878 "PDBeChem" is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:44493 ! 2-(oxaloamino)benzoic acid [Term] id: CHEBI:40332 name: 2-(\{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide alt_id: CHEBI:486467 def: "A benzamide that has formula C17H15N5O2." [] synonym: "2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE" RELATED [PDBeChem:] synonym: "2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-carbamoylanilino)-2-(3-hydroxyanilino)pyrimidine" RELATED [ChEBI:] synonym: "C17H15N5O2" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)/f/h20-21H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QHPKKGUGRGRSGA-SRJLMZSRCO" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1" RELATED SMILES [ChEBI:] xref: Beilstein:10700980 "Beilstein Registry Number" xref: PDBeChem:859 "PDBeChem" is_a: CHEBI:22702 ! benzamides is_a: CHEBI:38338 ! aminopyrimidine relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:4034 name: cyfluthrin synonym: "(R,S)-alpha-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyfluthrin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QQODLKZGRKWIFG-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:2788149 "Beilstein Registry Number" xref: ChemIDplus:68359-37-5 "CAS Registry Number" xref: KEGG COMPOUND:68359-37-5 "CAS Registry Number" xref: KEGG COMPOUND:C10982 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39308 ! 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:40343 name: 7-amino-1-methyl-3-[2-methyl-5-(\{[3-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48514 ! pyrimidopyrimidine [Term] id: CHEBI:40345 name: 9-deazahypoxanthine is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:40349 name: 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purine is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate [Term] id: CHEBI:4035 name: cyhalothrin synonym: "3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "C23H19ClF3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(\\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyhalothrin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXQYGBMAQZUVMI-UNOMPAQXBI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:68085-85-8 "CAS Registry Number" xref: KEGG COMPOUND:68085-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C10983 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39319 ! 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:40350 name: 7-\{[2-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-9H-carbazol-9-yl]methyl}naphthalene-2-carboximidamide is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:48513 ! carbazoles [Term] id: CHEBI:40355 name: 5-pentyl-N-\{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridin-2-carboxamide is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:4036 name: cyhexatin def: "An organotin acaricide that has formula C18H34OSn." [] synonym: "C18H34OSn" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyhexatin" EXACT [KEGG COMPOUND:] synonym: "hydroxytricyclohexylstannane" RELATED [ChemIDplus:] synonym: "InChI=1/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1/f3C6H11.HO.Sn/h;;;1h;/q;;;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WCMMILVIRZAPLE-UITFZWMKCY" RELATED InChIKey [ChEBI:] synonym: "O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "tricyclohexylhydroxystannane" RELATED [ChemIDplus:] synonym: "tricyclohexylhydroxytin" RELATED [ChemIDplus:] synonym: "tricyclohexylstannanol" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclohexylstannium hydroxide" RELATED [ChemIDplus:] synonym: "tricyclohexyltin hydroxide" RELATED [ChemIDplus:] synonym: "Tricyclohexylzinnhydroxid" RELATED [ChemIDplus:] xref: Beilstein:6099492 "Beilstein Registry Number" xref: ChemIDplus:13121-70-5 "CAS Registry Number" xref: Gmelin:31094 "Gmelin Registry Number" xref: KEGG COMPOUND:13121-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C11093 "KEGG COMPOUND" is_a: CHEBI:39292 ! organotin acaricide [Term] id: CHEBI:40362 name: 3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylpropyl)-5-nitrobenzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46953 ! alpha-D-galactoside [Term] id: CHEBI:40367 name: 1-[3,3-dimethyl-2-(2-2-methylaminopropionylamino)butyryl]-4-phenoxypyrrolidine-2-[N-(1,2,3,4-tetrahydronaphthalen-1-yl)]carboxamide is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:40384 name: N-(3-furoyl)-D-valyl-L-valyl-N-((1R,2Z)-4-ethoxy-4-oxo-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-D-leucinamide is_a: CHEBI:24129 ! furans is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:40388 name: 9-\{2-deoxy-5-O-hydroxyphosphonoyl-beta-D-ribofuranosyl}-9H-purin-2-amine is_a: CHEBI:20702 ! 2-aminopurine is_a: CHEBI:48038 ! carbohydrate phosphonate [Term] id: CHEBI:40407 name: 2-octaprenylphenol alt_id: CHEBI:1236 alt_id: CHEBI:40398 def: "A fatty alcohol that has formula C46H70O." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL" RELATED [PDBeChem:] synonym: "2-Octaprenylphenol" EXACT [KEGG COMPOUND:] synonym: "C46H70O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=VUNQJPPPTJIREN-CMAXTTDKBM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05810 "KEGG COMPOUND" xref: PDBeChem:8PP "PDBeChem" is_a: CHEBI:24026 ! fatty alcohol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:40410 name: N-acetylglycine alt_id: CHEBI:21610 alt_id: CHEBI:40405 is_a: CHEBI:16180 ! N-acylglycine is_a: CHEBI:21575 ! N-acetyl-amino acid [Term] id: CHEBI:40413 name: 5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid def: "The N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid." [] synonym: "1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID" RELATED [PDBeChem:] synonym: "5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid" RELATED [PDB:] synonym: "C13H19N2O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)/f/h16,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWVBLRUMXIXUAR-AWMDRGOZCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:11535051 "PubMed citation" xref: PDB:1FL6 "PDB" xref: PDB:1KEL "PDB" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26069 ! phosphonic acids is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:40415 name: 3-(\{cis-4-[(2-\{[2-(acetylamino)ethyl]disulfanyl}ethyl)carbamoyl]cyclohexyl}carbamoyl)pyrazine-2-carboxylic acid is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35489 ! organic disulfide is_a: CHEBI:48345 ! pyrazinecarboxylic acid [Term] id: CHEBI:4042 name: cypermethrin alt_id: CHEBI:430545 synonym: "alpha-Cyano(3-phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cypermethrin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KAATUXNTWXVJKI-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52315-07-8 "CAS Registry Number" xref: KEGG COMPOUND:52315-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C10984 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39308 ! 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:40421 name: 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol is_a: CHEBI:33853 ! phenols is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:40422 name: N-[(1S)-1-\{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:16459 ! pentanamide [Term] id: CHEBI:40431 name: 2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:40432 name: 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine alt_id: CHEBI:507981 def: "A furopyrimidine that has formula C24H25N5O." [] synonym: "5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE" EXACT [PDBeChem:] synonym: "5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CN(CCN1)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12" RELATED SMILES [ChEBI:] synonym: "C24H25N5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTILEOLOGGMFCS-HXTKINSTCD" RELATED InChIKey [ChEBI:] xref: PDBeChem:979 "PDBeChem" is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46910 ! furopyrimidine [Term] id: CHEBI:40438 name: beta-D-arabinofuranose 5-phosphate is_a: CHEBI:16241 ! D-arabinose 5-phosphate [Term] id: CHEBI:40440 name: methyl 4-\{[(\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}amino)carbonyl]amino}benzoate is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:40441 name: (2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)piperidin-3-yl hexopyranoside is_a: CHEBI:35313 ! hexoside is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:404430 name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol alt_id: CHEBI:40713 is_a: CHEBI:46671 ! benzoxathiin is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:40448 name: 9,10-anthraquinone alt_id: CHEBI:182431 alt_id: CHEBI:37478 alt_id: CHEBI:40439 def: "A tricyclic, aromatic compound derived from anthracene by the addition of two oxo- substituents at C-9 and C-10." [] synonym: "9,10-Anthracendion" RELATED [ChEBI:] synonym: "9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "9,10-Anthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "9,10-anthraquinone" EXACT [IUPAC:] synonym: "9,10-dioxoanthracene" RELATED [ChemIDplus:] synonym: "9,10-quinone" RELATED [ChEBI:] synonym: "anthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthrachinon" RELATED [ChEBI:] synonym: "anthradione" RELATED [ChEBI:] synonym: "anthraquinone" RELATED [ChemIDplus:] synonym: "Az-Q" RELATED [ChEBI:] synonym: "C14H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZVHIXYEVGDQDX-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=C1c2ccccc2C(=O)c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:390030 "Beilstein Registry Number" xref: ChemIDplus:84-65-1 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: Gmelin:102870 "Gmelin Registry Number" xref: NIST Chemistry WebBook:84-65-1 "CAS Registry Number" xref: PDBeChem:9TA "PDBeChem" is_a: CHEBI:22580 ! anthraquinone [Term] id: CHEBI:40452 name: (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:404532 name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol alt_id: CHEBI:40608 is_a: CHEBI:46671 ! benzoxathiin is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:40454 name: [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl-ADP def: "A purine ribonucleoside 5'-diphosphate that has formula C15H24N6O12P2." [] synonym: "5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE" RELATED [PDBeChem:] synonym: "adenosine 5'-(3-{[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-diphosphate (hydroxymethyl)pyrrolidinediol" RELATED [ChEBI:] synonym: "C15H24N6O12P2" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NDQDTBCXPOIQGT-SRXLMFHVDE" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7260839 "Beilstein Registry Number" xref: PDBeChem:A1R "PDBeChem" is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:40455 name: 3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46953 ! alpha-D-galactoside [Term] id: CHEBI:4046 name: cyproheptadine alt_id: CHEBI:111005 alt_id: CHEBI:605605 def: "The product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia." [] synonym: "1-methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine" RELATED [ChemIDplus:] synonym: "1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine" RELATED [ChemIDplus:] synonym: "4-(5-dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine" RELATED [ChemIDplus:] synonym: "4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine" RELATED [ChemIDplus:] synonym: "4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine" RELATED [ChEMBL:] synonym: "5-(1-methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene" RELATED [ChemIDplus:] synonym: "C21H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "ciproheptadina" RELATED INN [ChemIDplus:] synonym: "CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "Cyproheptadine" EXACT [KEGG COMPOUND:] synonym: "cyproheptadine" RELATED INN [ChemIDplus:] synonym: "cyproheptadine" EXACT [ChEMBL:] synonym: "CYPROHEPTADINE" EXACT [ChEMBL:] synonym: "cyproheptadinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JJCFRYNCJDLXIK-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1348386 "Beilstein Registry Number" xref: ChEMBL:10843226 "PubMed citation" xref: ChemIDplus:129-03-3 "CAS Registry Number" xref: DrugBank:DB00434 "DrugBank" xref: KEGG COMPOUND:129-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C06935 "KEGG COMPOUND" xref: KEGG DRUG:D07765 "KEGG DRUG" xref: NIST Chemistry WebBook:129-03-3 "CAS Registry Number" xref: Patent:US3014911 "Patent" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug relationship: has_role CHEBI:55324 ! gastrointestinal drug relationship: has_role CHEBI:59683 ! antipruritic drug [Term] id: CHEBI:40466 name: N-[1-(3-methylbutyl)piperidin-4-yl]-N-\{4-[methyl(pyridin-4-yl)amino]benzyl}-4-pentylbenzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:48613 ! amidopiperidine [Term] id: CHEBI:404669 name: (2S,3R)-2-(4-\{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol alt_id: CHEBI:40620 is_a: CHEBI:46671 ! benzoxathiin is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:40467 name: 5'-\{[2-(aminooxy)ethyl](methyl)sulfonio}-5'-deoxyadenosine def: "A sulfonium compound that has formula C1321N6O4S." [] synonym: "(2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM" RELATED [PDBeChem:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][2-(aminooxy)ethyl](methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C1321N6O4S" RELATED FORMULA [COMe:] synonym: "C[S+](CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10-,13-,24?/m1/s1/f/h14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMAOLICYOBWFLA-VQHLKXQYDB" RELATED InChIKey [ChEBI:] xref: Beilstein:9088644 "Beilstein Registry Number" xref: PDBeChem:AAD "PDBeChem" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:26830 ! sulfonium compound [Term] id: CHEBI:4047 name: L-cysteinylglycine alt_id: CHEBI:417481 def: "A dipeptide that has formula C5H10N2O3S." [] synonym: "C5H10N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cys-Gly" RELATED [KEGG COMPOUND:] synonym: "Cysteinylglycine" RELATED [ChemIDplus:] synonym: "InChI=1/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUKPVRWZDMRIEO-TWSSTFTODD" RELATED InChIKey [ChEBI:] synonym: "L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Cysteinylglycine" EXACT [KEGG COMPOUND:] synonym: "N-L-cysteinylglycine" RELATED [ChemIDplus:] synonym: "N[C@@H](CS)C(=O)NCC(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1724689 "Beilstein Registry Number" xref: ChemIDplus:19246-18-5 "CAS Registry Number" xref: Gmelin:83158 "Gmelin Registry Number" xref: KEGG COMPOUND:19246-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C01419 "KEGG COMPOUND" is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:404752 name: (2S,3R)-2-(4-\{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol alt_id: CHEBI:40702 is_a: CHEBI:46671 ! benzoxathiin is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:40482 name: (1S,3R,7S,8S,8aR)-8-\{2-[(2S,4R)-4-hydroxy-1-\{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:48589 ! piperidone [Term] id: CHEBI:40491 name: (2S,4R)-1-acetyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(benzothiazol-2-ylcarbonyl)butyl]-4-hydroxypyrrolidine-2-carboxamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:40494 name: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-\{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:39433 ! azulenofuran [Term] id: CHEBI:40496 name: (2S,4S,5S)-5-[((2S)-2-\{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl}hexanoyl)amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46919 ! N-carbamoylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:40508 name: 2',3'-dideoxyadenosine 5'-diphosphate is_a: CHEBI:23612 ! deoxyadenosine phosphate is_a: CHEBI:37036 ! purine 2'-deoxyribonucleoside 5'-diphosphate [Term] id: CHEBI:40519 name: adamantane alt_id: CHEBI:33183 alt_id: CHEBI:40514 def: "A polycyclic alkane that has formula C10H16." [] synonym: "Adamantan" RELATED [ChEBI:] synonym: "ADAMANTANE" EXACT [PDBeChem:] synonym: "adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChemIDplus:] synonym: "C1C2CC3CC1CC(C2)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ORILYTVJVMAKLC-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] xref: Beilstein:1901173 "Beilstein Registry Number" xref: ChemIDplus:281-23-2 "CAS Registry Number" xref: Gmelin:26963 "Gmelin Registry Number" xref: NIST Chemistry WebBook:281-23-2 "CAS Registry Number" xref: PDBeChem:ADM "PDBeChem" is_a: CHEBI:35713 ! polycyclic alkane is_a: CHEBI:51339 ! adamantanes [Term] id: CHEBI:40520 name: (S)-2-amino-6-boronohexanoic acid def: "L-Norleucine substituted at C-6 with a borono group." [] synonym: "(2S)-2-amino-6-(dihydroxyboryl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-6-boronohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-AMINO-6-BORONOHEXANOIC ACID" RELATED [PDBeChem:] synonym: "6-(dihydroxyboryl)-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-borono-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "[(5S)-5-ammonio-5-carboxypentyl](trihydroxy)borate(1-)" RELATED [PDBeChem:] synonym: "ABH" RELATED [ChEBI:] synonym: "C6H14BNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKKMXCOJQIYAH-RJFJIGAVDA" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCCCB(O)O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8486411 "Beilstein Registry Number" xref: CiteXplore:16141327 "PubMed citation" xref: PDBeChem:AB5 "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:38278 ! organoboron compound relationship: has_functional_parent CHEBI:18347 ! L-2-aminohexanoic acid relationship: is_conjugate_acid_of CHEBI:40536 ! (S)-2-amino-6-boronohexanoate [Term] id: CHEBI:405237 name: L-canavanine zwitterion def: "L-Canavanine in zwitterionic form." [] synonym: "(2S)-2-ammonio-4-(carbamimidamidooxy)butanoate" RELATED [IUPAC:] synonym: "(2S)-2-azaniumyl-4-(carbamimidamidooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1/f/h6-7,9H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FSBIGDSBMBYOPN-XBOQMNPUDJ" RELATED InChIKey [ChEBI:] synonym: "L-Canavanine" RELATED [ChEMBL:] synonym: "NC(=N)NOCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:609827 ! L-canavanine [Term] id: CHEBI:40532 name: adenosine 5'-[beta,gamma-methylene]triphosphate alt_id: CHEBI:318003 alt_id: CHEBI:35066 alt_id: CHEBI:40493 alt_id: CHEBI:40528 def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." [] synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE" EXACT [PDBeChem:] synonym: "adenosine 5'-beta,gamma-mu-methylenetriphosphate" RELATED [CBN:] synonym: "AMP-PCP" RELATED [KEGG COMPOUND:] synonym: "beta,gamma-Methylene ATP" RELATED [KEGG COMPOUND:] synonym: "C11H18N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1/f/h19-20,22,24H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFZTZBNSLXELAL-JJKOMZNTDL" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER" RELATED [PDBeChem:] xref: KEGG COMPOUND:C13741 "KEGG COMPOUND" xref: PDBeChem:ABG "PDBeChem" xref: PDBeChem:ACP "PDBeChem" is_a: CHEBI:37413 ! nucleoside triphosphate analogue [Term] id: CHEBI:40536 name: (S)-2-amino-6-boronohexanoate def: "L-Norleucinate substituted at C-6 with a borono group." [] synonym: "(2S)-2-amino-6-boronohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-6-boronohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(dihydroxyboryl)-L-norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-borono-L-norleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(5S)-5-amino-5-carboxypentyl](trihydroxy)borate(1-)" RELATED [PDBeChem:] synonym: "C6H13BNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/p-1/t5-/m0/s1/fC6H13BNO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFKKMXCOJQIYAH-WIMGIXRZDQ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCCCB(O)O)C([O-])=O" RELATED SMILES [ChEBI:] xref: PDBeChem:ABH "PDBeChem" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:40520 ! (S)-2-amino-6-boronohexanoic acid [Term] id: CHEBI:40538 name: benzylamine alt_id: CHEBI:111694 def: "A primary amine compound having benzyl as the N-substituent." [] synonym: "(aminomethyl)benzene" RELATED [ChemIDplus:] synonym: "(phenylmethyl)amine" RELATED [ChemIDplus:] synonym: "1-phenylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminotoluene" RELATED [NIST Chemistry WebBook:] synonym: "Benzenemethanamine" RELATED [KEGG COMPOUND:] synonym: "BENZYLAMINE" EXACT [PDBeChem:] synonym: "C7H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WGQKYBSKWIADBV-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "monobenzylamine" RELATED [ChemIDplus:] synonym: "N-benzylamine" RELATED [NIST Chemistry WebBook:] synonym: "NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "omega-aminotoluene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:741984 "Beilstein Registry Number" xref: ChemIDplus:100-46-9 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: Gmelin:49783 "Gmelin Registry Number" xref: KEGG COMPOUND:100-46-9 "CAS Registry Number" xref: KEGG COMPOUND:C15562 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-46-9 "CAS Registry Number" xref: PDBeChem:ABN "PDBeChem" is_a: CHEBI:32877 ! primary amine [Term] id: CHEBI:40545 name: L-alpha-aminobutyric acid residue is_a: CHEBI:33708 ! amino-acid residue relationship: is_enantiomer_of CHEBI:40550 ! D-alpha-aminobutyric acid residue relationship: is_substituent_group_from CHEBI:35619 ! L-alpha-aminobutyric acid [Term] id: CHEBI:40550 name: D-alpha-aminobutyric acid residue is_a: CHEBI:33708 ! amino-acid residue relationship: is_enantiomer_of CHEBI:40545 ! L-alpha-aminobutyric acid residue relationship: is_substituent_group_from CHEBI:28797 ! D-alpha-aminobutyric acid [Term] id: CHEBI:4056 name: cytochrome def: "A cytochrome is a hemoprotein whose characteristic mode of action involves transfer of reducing equivalents associated with a reversible change in oxidation state of the prosthetic group. Formally, this redox change involves a single-electron, reversible equilibrium between the Fe(II) and Fe(III) states of the central iron atom." [] synonym: "Cytochrome" EXACT [KEGG COMPOUND:] synonym: "cytochrome" EXACT [COMe:] synonym: "cytochromes" EXACT IUPAC_NAME [IUPAC:] synonym: "cytochromes" RELATED [ChEBI:] xref: COMe:PRX000147 "COMe" xref: KEGG COMPOUND:C01679 "KEGG COMPOUND" is_a: CHEBI:35137 ! hemoprotein [Term] id: CHEBI:4057 name: oxidized cytochrome P450 is_a: CHEBI:38559 ! cytochrome P450 [Term] id: CHEBI:40574 name: acetyl group alt_id: CHEBI:22190 alt_id: CHEBI:40569 def: "A group, formally derived from acetic acid by dehydroxylation, which is fundamental to the biochemistry of all forms of life. When bound to coenzyme A, it is central to the metabolism of carbohydrates and fats." [] synonym: "-C(O)CH3" RELATED [ChEBI:] synonym: "1-oxoethanido" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac" RELATED [IUPAC:] synonym: "acetal group" RELATED [ChEBI:] synonym: "acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ACETYL GROUP" EXACT [PDBeChem:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-" RELATED [IUPAC:] synonym: "ethanoyl" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:18795239 "PubMed citation" xref: PDBeChem:ACE "PDBeChem" is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:15366 ! acetic acid [Term] id: CHEBI:4058 name: reduced cytochrome P450 is_a: CHEBI:38559 ! cytochrome P450 [Term] id: CHEBI:40580 name: (3R,4R)-1-[(1S)-carboxy-2-(methylsulfinyl)ethyl]-3-[(5S)-5-amino-5-carboxypentanamido]-4-sulfanylazetidin-2-one is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:38777 ! azetidines [Term] id: CHEBI:40583 name: alpha-D,alpha-D-digalacturonic acid alt_id: CHEBI:22369 alt_id: CHEBI:40577 def: "A digalacturonic acid that has formula C12H18O13." [] synonym: "(alpha-D-galactopyranosyluronic acid)-(1->4)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-(alpha-D-galactopyranosyluronic acid)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-alpha-D-Galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [ChemIDplus:] synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [ChEBI:] synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [PDBeChem:] synonym: "C12H18O13" RELATED FORMULA [ChemIDplus:] synonym: "Digalacturonic acid" RELATED [ChemIDplus:] synonym: "DIGALACTURONIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1/f/h18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGSYEZFZPOZFNC-JHAXHISZDE" RELATED InChIKey [ChEBI:] synonym: "O-(alpha-D-Galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acid" RELATED [ChemIDplus:] synonym: "O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:28144-27-6 "CAS Registry Number" xref: PDBeChem:AD0 "PDBeChem" is_a: CHEBI:33809 ! digalacturonic acid relationship: is_conjugate_acid_of CHEBI:39473 ! alpha-D,alpha-D-digalacturonate [Term] id: CHEBI:40585 name: alpha-cyclodextrin alt_id: CHEBI:23489 alt_id: CHEBI:33103 alt_id: CHEBI:40581 def: "A cycloamylose composed of six alpha-(1->4) linked D-glucopyranose units." [] synonym: "alpha-CD" RELATED [ChEBI:] synonym: "alpha-cyclodextrin" EXACT [IUPAC:] synonym: "C36H60O30" RELATED FORMULA [ChEBI:] synonym: "cyclohexaamylose" RELATED [NIST Chemistry WebBook:] synonym: "cyclomaltohexaose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFHDHCJBZVLPGP-RWMJIURBBY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] xref: Beilstein:1678944 "Beilstein Registry Number" xref: Beilstein:79627 "Beilstein Registry Number" xref: ChemIDplus:10016-20-3 "CAS Registry Number" xref: Gmelin:35257 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10016-20-3 "CAS Registry Number" xref: PDBeChem:ACX "PDBeChem" is_a: CHEBI:23456 ! cyclodextrin [Term] id: CHEBI:40589 name: 4-\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-3-tert-butylbenzoic acid is_a: CHEBI:46766 ! N-acylpyrrolidine relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:405922 name: 2-(4-hydroxyphenyl)-1-benzofuran-5-ol alt_id: CHEBI:39921 is_a: CHEBI:33853 ! phenols is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:40594 name: 5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid def: "A naphthalene-based fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 5-sulfonyl-1-naphthyl groups." [] synonym: "1,5-Aedans" RELATED [ChemIDplus:] synonym: "5-((2-(acetylamino)ethyl)amino)-1-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE" RELATED [PDBeChem:] synonym: "5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-{[2-(acetylamino)ethyl]amino}naphthalene-1-sulfonic acid" RELATED [PDBeChem:] synonym: "AED" RELATED [ChEBI:] synonym: "C14H16N2O4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)/f/h15,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBZFLXJHAMMUQM-NMHRWYTECL" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine" RELATED [ChemIDplus:] synonym: "N-acetyl-N'-(5-sulfonic-1-naphthyl) ethylene diamine" RELATED [ChEBI:] xref: Beilstein:2760789 "Beilstein Registry Number" xref: ChemIDplus:50402-62-5 "CAS Registry Number" xref: CiteXplore:6180015 "PubMed citation" xref: PDBeChem:AEN "PDBeChem" is_a: CHEBI:38210 ! aminonaphthalenesulfonic acid relationship: has_role CHEBI:39442 ! fluorescent probe [Term] id: CHEBI:40595 name: alpha-D-fructofuranose 1,6-bisphosphate alt_id: CHEBI:32967 alt_id: CHEBI:40591 def: "A D-fructofuranose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "1,6-di-O-phosphono-alpha-D-fructofuranose" RELATED [IUPAC:] synonym: "ALPHA FRUCTOSE 1,6-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "alpha-D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-KSYIAXGFDP" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1690981 "Beilstein Registry Number" xref: PDBeChem:AFP "PDBeChem" is_a: CHEBI:37736 ! D-fructofuranose 1,6-bisphosphate relationship: has_functional_parent CHEBI:37720 ! alpha-D-fructofuranose relationship: is_conjugate_acid_of CHEBI:32968 ! alpha-D-fructofuranose 1,6-bisphosphate(4-) [Term] id: CHEBI:40599 name: 2-aminoisobutyric acid residue synonym: "2-methyl-L-alanine" RELATED [PDBeChem:] synonym: "2-methylalanine residue" RELATED [ChEBI:] synonym: "ALPHA-AMINOISOBUTYRIC ACID" RELATED [PDBeChem:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] xref: PDBeChem:AIB "PDBeChem" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:27971 ! 2-aminoisobutyric acid [Term] id: CHEBI:406059 name: cerivastatin(1-) def: "The anion obtained by removal of a proton from the carboxylic acid group of cerivastatin." [] synonym: "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33FNO5" RELATED FORMULA [ChEBI:] synonym: "cerivastatin anion" RELATED [ChEBI:] synonym: "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1/fC26H33FNO5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEERZIQQUAZTOL-XIXBWIPRDU" RELATED InChIKey [ChEBI:] xref: Beilstein:8457739 "Beilstein Registry Number" xref: ChEMBL:15686906 "PubMed citation" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:3558 ! cerivastatin [Term] id: CHEBI:40611 name: adamantanone alt_id: CHEBI:22234 alt_id: CHEBI:40604 def: "A member of the adamantanones that has formula C10H14O." [] synonym: "2-adamantanone" RELATED [NIST Chemistry WebBook:] synonym: "2-adamantone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxoadamantane" RELATED [NIST Chemistry WebBook:] synonym: "adamantan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "ADAMANTANONE" EXACT [PDBeChem:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYKFYARMMIESOX-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O=C1C2CC3CC(C2)CC1C3" RELATED SMILES [ChEBI:] synonym: "tricyclo[3.3.1.1(3,7)]decan-2-one" RELATED [ChemIDplus:] xref: ChemIDplus:1210235 "Beilstein Registry Number" xref: ChemIDplus:700-58-3 "CAS Registry Number" xref: Gmelin:122962 "Gmelin Registry Number" xref: NIST Chemistry WebBook:700-58-3 "CAS Registry Number" xref: PDBeChem:ADO "PDBeChem" xref: UM-BBD:c0604 "UM-BBD compID" is_a: CHEBI:22235 ! adamantanones [Term] id: CHEBI:40618 name: aminoguanidine alt_id: CHEBI:475161 def: "A compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide." [] synonym: "2-aminoguanidine" RELATED [ChEBI:] synonym: "2-azanylguanidine" RELATED [ChEBI:] synonym: "AG" RELATED [ChEBI:] synonym: "AMINOGUANIDINE" EXACT [PDBeChem:] synonym: "aminoguanidine" EXACT [ChEMBL:] synonym: "CH6N4" RELATED FORMULA [ChEBI:] synonym: "Guanyl hydrazine" RELATED [ChemIDplus:] synonym: "hydrazinecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinecarboximidamide" RELATED [ChEMBL:] synonym: "Imino semicarbazide" RELATED [ChemIDplus:] synonym: "InChI=1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/f/h2,5H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HAMNKKUPIHEESI-FKMIFAIOCD" RELATED InChIKey [ChEBI:] synonym: "Monoaminoguanidine" RELATED [ChemIDplus:] synonym: "NNC(N)=N" RELATED SMILES [ChEBI:] synonym: "pimagedine" RELATED INN [ChemIDplus:] xref: Beilstein:741921 "Beilstein Registry Number" xref: ChemIDplus:79-17-4 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: PDBeChem:AGU "PDBeChem" is_a: CHEBI:24436 ! guanidines relationship: has_role CHEBI:38623 ! monoamine oxidase inhibitor [Term] id: CHEBI:40629 name: 6-\{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:40634 name: (1R)-1-\{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:48276 ! pyridopyrazine [Term] id: CHEBI:40637 name: (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine] is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50461 ! 2,4-diphenylfuran [Term] id: CHEBI:40640 name: (4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:40643 name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]-N-methylcarbamoyl}threonine is_a: CHEBI:26987 ! threonine derivative is_a: CHEBI:48116 ! nucleotide-amino acid relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:40652 name: 4,4'-furan-2,4-diyldibenzenecarboximidamide is_a: CHEBI:24129 ! furans is_a: CHEBI:35359 ! carboxamidine [Term] id: CHEBI:40655 name: ethyl (4R)-4-[((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-\{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:55373 ! isoxazoles relationship: has_functional_parent CHEBI:17418 ! valeric acid [Term] id: CHEBI:40656 name: beta-D-allose alt_id: CHEBI:37685 alt_id: CHEBI:40649 def: "A D-allopyranose that has formula C6H12O6." [] synonym: "beta-D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-ALLOPYRANOSE" RELATED [PDBeChem:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-QZABAPFNBC" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1617535 "Beilstein Registry Number" xref: PDBeChem:ALL "PDBeChem" is_a: CHEBI:4093 ! D-allopyranose relationship: is_enantiomer_of CHEBI:37740 ! beta-L-allose [Term] id: CHEBI:4066 name: cytochrome c-553 is_a: CHEBI:18070 ! cytochrome c [Term] id: CHEBI:406630 name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide alt_id: CHEBI:47485 is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46921 ! indolecarboxamide is_a: CHEBI:48613 ! amidopiperidine is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:40666 name: 1,6-anhydro-N-acetyl-beta-muramic acid def: "The 1,6-anhydro-derivative of N-acetyl-beta-muramic acid." [] synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-anhMurNAc" RELATED [ChEBI:] synonym: "2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "C11H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFEGYUMHFZOYIY-CCKQOLFADV" RELATED InChIKey [ChEBI:] xref: Beilstein:5094595 "Beilstein Registry Number" xref: PDBeChem:AH0 "PDBeChem" is_a: CHEBI:22557 ! anhydrohexose relationship: has_functional_parent CHEBI:40729 ! N-acetyl-beta-muramic acid relationship: is_conjugate_acid_of CHEBI:58690 ! 1,6-anhydro-N-acetyl-beta-muramate [Term] id: CHEBI:4067 name: cytochrome c1 synonym: "Cytochrome c1" EXACT [KEGG COMPOUND:] xref: COMe:PRX000247 "COMe" xref: KEGG COMPOUND:9035-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C02021 "KEGG COMPOUND" is_a: CHEBI:18070 ! cytochrome c [Term] id: CHEBI:40671 name: N-(pyrazin-2-ylcarbonyl)-L-leucyl-L-isoleucyl-N-\{(1S)-1-[2-(\{(1S)-1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl}amino)-1,1-dihydroxy-2-oxoethyl]but-3-en-1-yl}-3-cyclohexyl-L-alaninamide is_a: CHEBI:36943 ! aryl phosphate is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:40673 name: L-2-amino-3-oxobutanoic acid alt_id: CHEBI:35229 alt_id: CHEBI:40668 def: "A 2-amino-3-oxobutanoic acid that has formula C4H7NO3." [] synonym: "(2S)-2-amino-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Amino-3-oxobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-AMINO-3-KETOBUTYRIC ACID" RELATED [PDBeChem:] synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SAUCHDKDCUROAO-GFBCBKCJDY" RELATED InChIKey [ChEBI:] synonym: "L-2-Amino-3-oxobutanoic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C03508 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01060172 "LIPID MAPS instance" xref: PDBeChem:AKB "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:17844 ! 2-amino-3-oxobutanoic acid relationship: is_conjugate_acid_of CHEBI:16944 ! L-2-amino-3-oxobutanoate [Term] id: CHEBI:40675 name: (3R,4S,5S,6R)-2-\{4-[(S)-hydroxy(methoxy)methyl]benzyl}-7-[4-(hydroxymethyl)benzyl]-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide is_a: CHEBI:38038 ! sulfuric amide is_a: CHEBI:46949 ! thiadiazepane is_a: CHEBI:46950 ! sultam [Term] id: CHEBI:40676 name: (4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:40678 name: anthracen-1-amine alt_id: CHEBI:234221 def: "An anthracenamine that has formula C14H11N." [] synonym: "1-aminoanthracene" RELATED [ChemIDplus:] synonym: "1-anthracenamine" RELATED [NIST Chemistry WebBook:] synonym: "1-anthracylamine" RELATED [ChemIDplus:] synonym: "1-anthramine" RELATED [NIST Chemistry WebBook:] synonym: "1-anthrylamine" RELATED [ChemIDplus:] synonym: "alpha-aminoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "anthracen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "ANTHRACEN-1-YLAMINE" RELATED [PDBeChem:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUENFNPLGJCNRB-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Nc1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:2209406 "Beilstein Registry Number" xref: ChemIDplus:610-49-1 "CAS Registry Number" xref: Gmelin:676719 "Gmelin Registry Number" xref: NIST Chemistry WebBook:610-49-1 "CAS Registry Number" xref: PDBeChem:ANC "PDBeChem" is_a: CHEBI:47800 ! anthracenamine [Term] id: CHEBI:406797 name: 1-\{2-[(4-chlorophenyl)amino]-2-oxoethyl}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide alt_id: CHEBI:47487 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46921 ! indolecarboxamide is_a: CHEBI:48613 ! amidopiperidine [Term] id: CHEBI:40681 name: (4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:406830 name: N-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide alt_id: CHEBI:43486 is_a: CHEBI:46921 ! indolecarboxamide is_a: CHEBI:48613 ! amidopiperidine [Term] id: CHEBI:40688 name: 5'-O-[(\{[2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato}oxy)phosphinato]adenosine is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid relationship: has_functional_parent CHEBI:16761 ! ADP [Term] id: CHEBI:4069 name: cytochrome c3 synonym: "Cytochrome c3" EXACT [KEGG COMPOUND:] synonym: "cytochrome c3" EXACT [UniProt:] synonym: "tetrahaem cytochrome c3" RELATED [COMe:] xref: COMe:PRX000804 "COMe" xref: KEGG COMPOUND:C06012 "KEGG COMPOUND" is_a: CHEBI:18070 ! cytochrome c [Term] id: CHEBI:40696 name: N-\{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35622 ! thiazolidines is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:40697 name: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine def: "A N-acylpyrrolidine that has formula C14H23N3O." [] synonym: "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [PDBeChem:] synonym: "C14H23N3O" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYVMJMYCUZCIPB-AVGNSLFABC" RELATED InChIKey [ChEBI:] synonym: "NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C1CCCC1" RELATED SMILES [ChEBI:] xref: PDBeChem:AIA "PDBeChem" is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:40707 name: benzyl 2-[N'-(4-aminobutyl)hydrazinocarbonyl]pyrrolidine-1-carboxylate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:46783 ! pyrrolidinecarbohydrazide [Term] id: CHEBI:40719 name: L-2-amino-4-methoxy-cis-but-3-enoic acid alt_id: CHEBI:164576 alt_id: CHEBI:36245 alt_id: CHEBI:40711 def: "A dehydroamino acid that has formula C5H9N1O3." [] synonym: "(2S,3Z)-2-amino-4-methoxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AMB" RELATED [PDBeChem:] synonym: "C5H9N1O3" RELATED FORMULA [PDBeChem:] synonym: "CO\\C=C/[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HLOPMQJRUIOMJO-LOHKOXEADF" RELATED InChIKey [ChEBI:] synonym: "L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID" EXACT [PDBeChem:] xref: Beilstein:4230380 "Beilstein Registry Number" is_a: CHEBI:23591 ! dehydroamino acid relationship: has_functional_parent CHEBI:35619 ! L-alpha-aminobutyric acid [Term] id: CHEBI:40727 name: 2-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:40728 name: (4R)-4-hydroxy-2-(thien-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:40729 name: N-acetyl-beta-muramic acid def: "A 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C11H19NO8." [] synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-N-ACETYLMURAMIC ACID" RELATED [PDBeChem:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-BPMSXNDIDB" RELATED InChIKey [ChEBI:] xref: Beilstein:6373636 "Beilstein Registry Number" xref: PDBeChem:AMU "PDBeChem" is_a: CHEBI:21615 ! 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose relationship: has_functional_parent CHEBI:44312 ! beta-muramic acid [Term] id: CHEBI:40730 name: adenosine 5'-methylenediphosphate alt_id: CHEBI:40387 alt_id: CHEBI:40720 def: "A nucleoside diphosphate analogue that has formula C11H17N5O9P2." [] synonym: "5'-O-[hydroxy(phosphonomethyl)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-(hydrogen (phosphonomethyl)phosphonate)" RELATED [ChemIDplus:] synonym: "Adenosine, 5'-(trihydrogen methylenebis(phosphonate))" RELATED [ChemIDplus:] synonym: "C11H17N5O9P2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1/f/h19-20,22H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OLCWZBFDIYXLAA-BHZLFSNMDP" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER" RELATED [PDBeChem:] xref: Beilstein:633678 "Beilstein Registry Number" xref: ChemIDplus:3768-14-7 "CAS Registry Number" xref: PDBeChem:A12 "PDBeChem" xref: PDBeChem:AP2 "PDBeChem" is_a: CHEBI:38310 ! nucleoside diphosphate analogue [Term] id: CHEBI:40732 name: (4R)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:40741 name: (S)-atrolactic acid alt_id: CHEBI:32981 alt_id: CHEBI:40733 def: "An atrolactic acid that has formula C9H10O3." [] synonym: "(2S)-2-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ATROLACTIC ACID" EXACT [PDBeChem:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NWCHELUCVWSRRS-DXYXSKIKDD" RELATED InChIKey [ChEBI:] xref: Beilstein:2208529 "Beilstein Registry Number" xref: PDBeChem:APG "PDBeChem" is_a: CHEBI:50392 ! atrolactic acid [Term] id: CHEBI:40745 name: 2-\{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine is_a: CHEBI:24436 ! guanidines is_a: CHEBI:48337 ! pyrrolopyrazine [Term] id: CHEBI:4075 name: D-(1-aminoethyl)phosphonic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:40751 name: (S)-adrenaline alt_id: CHEBI:162653 alt_id: CHEBI:30615 alt_id: CHEBI:40743 def: "An adrenaline that has formula C9H13NO3." [] synonym: "(+)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "(+)-adrenaline" RELATED [IUPHAR:] synonym: "(S)-(+)-adrenaline" RELATED [ChEBI:] synonym: "(S)-4-(1-hydroxy-2-(methylamino)ethyl)pyrocatechol" RELATED [ChemIDplus:] synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO3" RELATED FORMULA [ChEBI:] synonym: "CNC[C@@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "d-adrenaline" RELATED [ChemIDplus:] synonym: "d-epinephrine" RELATED [ChemIDplus:] synonym: "InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCTWMZQNUQWSLP-SECBINFHBZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:150-05-0 "CAS Registry Number" xref: ChemIDplus:2938799 "Beilstein Registry Number" xref: PDBeChem:ALE "PDBeChem" is_a: CHEBI:33568 ! adrenaline relationship: is_enantiomer_of CHEBI:28918 ! (R)-adrenaline [Term] id: CHEBI:40752 name: 5-deoxy-beta-D-ribos-5-yl-ADP synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SRNWOUGRCWSEMX-JKNRETCNDB" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:16960 ! 5-deoxy-D-ribofuranos-5-yl-ADP [Term] id: CHEBI:40753 name: 9-anthrol alt_id: CHEBI:33834 alt_id: CHEBI:40747 def: "An anthrol that has formula C14H10O." [] synonym: "9-anthracenol" RELATED [ChemIDplus:] synonym: "9-anthranol" RELATED [ChemIDplus:] synonym: "9-anthrol" EXACT [ChemIDplus:] synonym: "9-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "anthracen-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "anthranol" RELATED [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKRYONWZHRJRE-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1c2ccccc2cc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1869416 "Beilstein Registry Number" xref: ChemIDplus:529-86-2 "CAS Registry Number" xref: Gmelin:185412 "Gmelin Registry Number" xref: PDBeChem:ANF "PDBeChem" is_a: CHEBI:37088 ! anthrol relationship: is_tautomer_of CHEBI:33835 ! anthrone [Term] id: CHEBI:40756 name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid [Term] id: CHEBI:407605 name: 4,5-dihydro-1,3-thiazol-2-amine alt_id: CHEBI:40889 is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:40763 name: (R)-albendazole S-oxide alt_id: CHEBI:38948 alt_id: CHEBI:40755 def: "An albendazole S-oxide that has formula C12H15N3O3S." [] synonym: "C12H15N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCC[S@@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m1/s1/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXTGHWHFYNYFFV-ZKYFMBQKDX" RELATED InChIKey [ChEBI:] synonym: "methyl {5-[(R)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:16959 ! albendazole S-oxide relationship: is_enantiomer_of CHEBI:38950 ! (S)-albendazole S-oxide [Term] id: CHEBI:40764 name: 2-L-arginyl-1,3-benzothiazole-6-carboxylic acid is_a: CHEBI:22617 ! arginine derivative is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:4077 name: (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one def: "A cyclohexenone that has formula C6H8O5." [] synonym: "(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-2,3-Diketo 4-deoxy-epi-inositol" RELATED [KEGG COMPOUND:] synonym: "DKDI" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHPMNQOQULEBNK-CJPQEGFPBM" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4987708 "Beilstein Registry Number" xref: KEGG COMPOUND:C06891 "KEGG COMPOUND" is_a: CHEBI:48953 ! cyclohexenones is_a: CHEBI:51689 ! enone relationship: has_functional_parent CHEBI:15977 ! cyclohex-2-enone relationship: is_conjugate_acid_of CHEBI:58691 ! (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate relationship: is_tautomer_of CHEBI:28446 ! 3D-3,5/4-trihydroxycyclohexane-1,2-dione [Term] id: CHEBI:40779 name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid [Term] id: CHEBI:40785 name: (4R)-4-hydroxy-L-argininium residue synonym: "C-GAMMA-HYDROXY ARGININE" RELATED [PDBeChem:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] xref: PDBeChem:ARO "PDBeChem" relationship: has_functional_parent CHEBI:29965 ! L-argininium residue [Term] id: CHEBI:407914 name: 2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol alt_id: CHEBI:40995 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38340 ! hydroxypyrimidine is_a: CHEBI:48589 ! piperidone [Term] id: CHEBI:40797 name: (2S)-1-acetylpiperidine-2-carboxylic acid is_a: CHEBI:26148 ! piperidinemonocarboxylic acid is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:40810 name: 2,5-dinitrophenol alt_id: CHEBI:278805 alt_id: CHEBI:39356 alt_id: CHEBI:40806 def: "A dinitrophenol that has formula C6H4N2O5." [] synonym: "2,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-DNP" RELATED [ChemIDplus:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "gamma-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWEZBKLLMKVIPI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(ccc1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1913411 "Beilstein Registry Number" xref: ChemIDplus:329-71-5 "CAS Registry Number" xref: Gmelin:102981 "Gmelin Registry Number" xref: NIST Chemistry WebBook:329-71-5 "CAS Registry Number" is_a: CHEBI:39352 ! dinitrophenol [Term] id: CHEBI:40813 name: 4-methoxybenzoic acid alt_id: CHEBI:126108 alt_id: CHEBI:1889 alt_id: CHEBI:40807 def: "A methoxybenzoic acid that has formula C8H8O3." [] synonym: "4-Anisic acid" RELATED [KEGG COMPOUND:] synonym: "4-Methoxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-METHOXYBENZOIC ACID" EXACT [PDBeChem:] synonym: "anisic acid" RELATED [ChemIDplus:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "draconic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYHEAKUIGZSGI-BGGKNDAXCW" RELATED InChIKey [ChEBI:] synonym: "p-anisic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-methoxybenzoic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:508910 "Beilstein Registry Number" xref: ChemIDplus:100-09-4 "CAS Registry Number" xref: ChemIDplus:1335-08-6 "CAS Registry Number" xref: Gmelin:3499 "Gmelin Registry Number" xref: KEGG COMPOUND:100-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C02519 "KEGG COMPOUND" xref: NIST Chemistry WebBook:100-09-4 "CAS Registry Number" xref: PDBeChem:ANN "PDBeChem" is_a: CHEBI:25238 ! methoxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:16639 ! 4-methoxybenzoate [Term] id: CHEBI:408174 name: arformoterol def: "An optically active phenylethanolamine compound having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent." [] synonym: "(-)-Formoterol" RELATED [ChemIDplus:] synonym: "(R,R)-formoterol" RELATED [DrugBank:] synonym: "arformoterol" RELATED INN [KEGG DRUG:] synonym: "C19H24N2O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPZSYCZIITTYBL-FYAPXLMHDL" RELATED InChIKey [ChEBI:] synonym: "N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7861827 "Beilstein Registry Number" xref: ChEMBL:15324892 "PubMed citation" xref: ChemIDplus:67346-49-0 "CAS Registry Number" xref: DrugBank:67346-49-0 "CAS Registry Number" xref: DrugBank:DB01274 "DrugBank" xref: KEGG DRUG:67346-49-0 "CAS Registry Number" xref: KEGG DRUG:D07463 "KEGG DRUG" is_a: CHEBI:24079 ! formamides is_a: CHEBI:25990 ! phenylethanolamines relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:49167 ! anti-asthmatic drug [Term] id: CHEBI:40822 name: aldehydo-D-allose alt_id: CHEBI:37689 alt_id: CHEBI:40819 def: "A D-allose that has formula C6H12O6." [] synonym: "(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-ALLOSE" RELATED [PDBeChem:] synonym: "D-allose" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-BGPJRJDNBC" RELATED InChIKey [ChEBI:] xref: Beilstein:1724623 "Beilstein Registry Number" xref: Beilstein:6054455 "Beilstein Registry Number" xref: ChemIDplus:2595-97-3 "CAS Registry Number" xref: PDBeChem:AOS "PDBeChem" is_a: CHEBI:17393 ! D-allose is_a: CHEBI:37748 ! aldehydo-allose relationship: is_enantiomer_of CHEBI:37746 ! aldehydo-L-allose [Term] id: CHEBI:40836 name: 5alpha-androstane-3beta,17alpha-diol alt_id: CHEBI:36694 alt_id: CHEBI:40832 def: "An androstane-3,17-diol that has formula C19H32O2." [] synonym: "5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL" RELATED [PDBeChem:] synonym: "5alpha-androstane-3beta,17alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMYJHIOYJEBSB-MFXFBUREBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2559487 "Beilstein Registry Number" xref: PDBeChem:AON "PDBeChem" is_a: CHEBI:27727 ! androstane-3,17-diol is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid [Term] id: CHEBI:40850 name: 8-azaxanthine def: "A triazolopyrimidine that has formula C4H3N5O2." [] synonym: "2,3-dihydrotriazolo[4,5-e]pyrimidine-5,7-dione" RELATED [DrugBank:] synonym: "2,6-Dioxy-8-azapurine" RELATED [ChemIDplus:] synonym: "3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-AZAXANTHINE" EXACT [PDBeChem:] synonym: "Azaxanthine" RELATED [ChemIDplus:] synonym: "C4H3N5O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)/f/h5-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KVGVQTOQSNJTJI-MIRZEVRUCS" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]c2nn[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Xanthazol" RELATED [ChemIDplus:] xref: Beilstein:515757 "Beilstein Registry Number" xref: ChemIDplus:1468-26-4 "CAS Registry Number" xref: DrugBank:DB01875 "DrugBank" xref: PDBeChem:AZA "PDBeChem" is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:40851 name: (3E)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}pent-3-en-1-yl trihydrogen diphosphate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:40856 name: 2-amino-6-\{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium alt_id: CHEBI:37053 alt_id: CHEBI:40849 def: "A pterin that has formula C14H13N6O3." [] synonym: "2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM" RELATED [PDBeChem:] synonym: "2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1/fC14H13N6O3/h19,21-22H,15H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JOAQINSXLLMRCV-SWONYDHNCU" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1" RELATED SMILES [ChEBI:] synonym: "PTERIC ACID" RELATED [PDBeChem:] xref: PDBeChem:APT "PDBeChem" is_a: CHEBI:26375 ! pterins relationship: is_conjugate_acid_of CHEBI:27623 ! 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid [Term] id: CHEBI:408574 name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile alt_id: CHEBI:39686 is_a: CHEBI:38830 ! 1-benzofurans relationship: has_functional_parent CHEBI:38472 ! acetonitrile [Term] id: CHEBI:40861 name: (2S,5S)-2-amino-5-(3-fluoro-beta-D-ribofuranosyloxy)-5-hydroxypentanoic acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35272 ! O-glycosyl amino acid is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:40862 name: 5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:40863 name: alizarin red def: "A 1,2-dihydroxyanthraquinone compound having a sulfo substituent at the 3-position." [] synonym: "1,2-Dihydroxy-3-sulfoanthraquinone" RELATED [ChemIDplus:] synonym: "1,2-Dihydroxy-3-sulfonate-9,10-anthraquinone" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxy-2-anthraquinonesulfonic acid" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxy-9,10-anthraquinone-2-sulfonic acid" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxy-9,10-dioxo-2-anthracenesulfonic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" RELATED [PDBeChem:] synonym: "3-Alizarinsulfonic acid" RELATED [ChemIDplus:] synonym: "9,10-Dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid" RELATED [ChemIDplus:] synonym: "ALIZARIN RED" EXACT [PDBeChem:] synonym: "Alizarin Red S" RELATED [ChemIDplus:] synonym: "Alizarin Red S free acid" RELATED [ChemIDplus:] synonym: "Az-R" RELATED [ChEBI:] synonym: "C14H8O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKYKXTRKURYNGW-LILDFLRNCQ" RELATED InChIKey [ChEBI:] synonym: "Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2225330 "Beilstein Registry Number" xref: ChemIDplus:83-61-4 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: Gmelin:379346 "Gmelin Registry Number" xref: PDBeChem:AZN "PDBeChem" is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:37484 ! dihydroxyanthraquinone relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:40869 name: 2-deoxy-5-O-phosphono-4-thio-alpha-D-ribofuranose is_a: CHEBI:19569 ! 2-deoxyribose phosphate [Term] id: CHEBI:40873 name: N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:38099 ! thiadiazoles is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:408809 name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile alt_id: CHEBI:40255 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:40886 name: beta-L-arabinopyranose def: "A L-arabinopyranose that has formula C5H10O5." [] synonym: "beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-L-ARABINOSE" RELATED [PDBeChem:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-KLVWXMOXBB" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1722190 "Beilstein Registry Number" xref: Gmelin:1732761 "Gmelin Registry Number" xref: PDBeChem:ARB "PDBeChem" is_a: CHEBI:17535 ! L-arabinopyranose relationship: is_enantiomer_of CHEBI:46996 ! beta-D-arabinopyranose [Term] id: CHEBI:40893 name: 2-L-alanyl-5-tert-butyl-1,3,4-oxadiazole def: "A 1,3,4-oxadiazole that has formula C9H15N3O2." [] synonym: "(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE" RELATED [PDBeChem:] synonym: "(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one" RELATED [ChEBI:] synonym: "Ala-TBODA" RELATED [ChEBI:] synonym: "C9H15N3O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVDZDTVFUVTTDU-YFKPBYRVBR" RELATED InChIKey [ChEBI:] xref: PDBeChem:ATX "PDBeChem" is_a: CHEBI:46810 ! 1,3,4-oxadiazole relationship: has_functional_parent CHEBI:16977 ! L-alanine [Term] id: CHEBI:40910 name: azide alt_id: CHEBI:22679 alt_id: CHEBI:40904 alt_id: CHEBI:448351 def: "A triatomic nitrogen that has formula N3." [] synonym: "[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "azide" EXACT [ChEBI:] synonym: "azide" EXACT IUPAC_NAME [IUPAC:] synonym: "AZIDE ION" RELATED [PDBeChem:] synonym: "InChI=1/N3/c1-3-2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVRMZWNICZWHMI-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N3" RELATED FORMULA [ChEBI:] synonym: "N3(-)" RELATED [IUPAC:] synonym: "trinitride(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:24977 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14343-69-2 "CAS Registry Number" xref: PDBeChem:AZI "PDBeChem" is_a: CHEBI:22680 ! azides is_a: CHEBI:35108 ! triatomic nitrogen is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: is_conjugate_base_of CHEBI:29449 ! hydrogen azide [Term] id: CHEBI:40922 name: N-ethoxycarbonyl-D-phenylalanylprolyl-2-(4-aminobutyl)hydrazine is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46783 ! pyrrolidinecarbohydrazide [Term] id: CHEBI:40923 name: 2-deoxy-beta-D-ribofuranose 5-phosphate alt_id: CHEBI:40516 alt_id: CHEBI:40921 is_a: CHEBI:55513 ! 2-deoxy-D-ribofuranose 5-phosphate [Term] id: CHEBI:40929 name: 5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38340 ! hydroxypyrimidine relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:4093 name: D-allopyranose def: "A D-allose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Allose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-IVMDWMLBBX" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907363 "Beilstein Registry Number" xref: Gmelin:972272 "Gmelin Registry Number" xref: KEGG COMPOUND:2595-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C01487 "KEGG COMPOUND" is_a: CHEBI:17393 ! D-allose is_a: CHEBI:37742 ! allopyranose [Term] id: CHEBI:40933 name: 5alpha-androst-16-en-3alpha-ol alt_id: CHEBI:337313 alt_id: CHEBI:37895 alt_id: CHEBI:40924 def: "A 3alpha-sterol that has formula C19H30O." [] synonym: "(3alpha,5alpha)-Androst-16-en-3-ol" RELATED [ChemIDplus:] synonym: "3alpha-Hydroxyandrost-16-ene" RELATED [ChemIDplus:] synonym: "5alpha-androst-16-en-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "Androst-16-en-3alpha-ol" RELATED [LIPID MAPS:] synonym: "androstenol" RELATED [ChEBI:] synonym: "C19H30O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRVXMNNRSSQZJP-PHFHYRSDBF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1153-51-1 "CAS Registry Number" xref: LIPID MAPS:LMST02020008 "LIPID MAPS instance" is_a: CHEBI:35347 ! 3alpha-sterol relationship: has_parent_hydride CHEBI:37927 ! 5alpha-androst-16-ene relationship: has_role CHEBI:26013 ! pheromone [Term] id: CHEBI:40947 name: bis-tris propane alt_id: CHEBI:204031 alt_id: CHEBI:37214 alt_id: CHEBI:40941 def: "A water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 degreeC." [] synonym: "1,3-bis(tris(hydroxymethyl)methylamino)propane" RELATED [ChemIDplus:] synonym: "2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "C11H26N2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HHKZCCWKTZRCCL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "OCC(CO)(CO)NCCCNC(CO)(CO)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1786109 "Beilstein Registry Number" xref: ChemIDplus:64431-96-5 "CAS Registry Number" xref: Gmelin:1734507 "Gmelin Registry Number" xref: PDBeChem:B3P "PDBeChem" is_a: CHEBI:37206 ! hexol relationship: has_functional_parent CHEBI:9754 ! tris relationship: has_role CHEBI:35225 ! buffer [Term] id: CHEBI:40951 name: 4,4'-(aminomethylene)bis(N,N-dimethylaniline) alt_id: CHEBI:38882 alt_id: CHEBI:40948 def: "A triamine that has formula C17H23N3." [] synonym: "4,4'-(aminomethylene)bis(N,N-dimethylaniline)" EXACT [ChEBI:] synonym: "C17H23N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)C(N)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTJPINAQYDQHG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:2811625 "Beilstein Registry Number" xref: PDBeChem:AU4 "PDBeChem" is_a: CHEBI:38751 ! triamine relationship: has_parent_hydride CHEBI:38884 ! diphenylmethane [Term] id: CHEBI:40957 name: N,N-bis(2-hydroxyethyl)glycine alt_id: CHEBI:39064 alt_id: CHEBI:40950 def: "A Good's buffer substance, pKa = 8.35 at 20 degreeC." [] synonym: "Bicine" RELATED [ChemIDplus:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCELGFZIQNCK-KZFATGLACV" RELATED InChIKey [ChEBI:] synonym: "N,N-bis(2-hydroxyethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OCCN(CCO)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1769362 "Beilstein Registry Number" xref: ChemIDplus:150-25-4 "CAS Registry Number" xref: Gmelin:3532 "Gmelin Registry Number" is_a: CHEBI:39065 ! bicine relationship: is_conjugate_acid_of CHEBI:39067 ! [bis(2-hydroxyethyl)amino]acetate relationship: is_tautomer_of CHEBI:39066 ! [bis(2-hydroxyethyl)ammonio]acetate [Term] id: CHEBI:40960 name: 2-[4-(\{2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]isonicotinic acid is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:48585 ! heteroarylpiperidine is_a: CHEBI:48588 ! aminopiperidine relationship: has_functional_parent CHEBI:6032 ! isonicotinic acid [Term] id: CHEBI:40968 name: astaxanthin alt_id: CHEBI:2895 alt_id: CHEBI:40963 synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQZIGYBFDRPAKN-UWFIBFSHBJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:23045 ! carotenol is_a: CHEBI:35310 ! carotenone relationship: has_parent_hydride CHEBI:17579 ! beta-carotene [Term] id: CHEBI:40985 name: (2R,4S)-2-[(1R)-1-\{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid [Term] id: CHEBI:40989 name: (1S,7S)-7-amino-7-methyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:48383 ! pyrazolopyridazine [Term] id: CHEBI:40990 name: (5R)-6-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyluracil is_a: CHEBI:48585 ! heteroarylpiperidine relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:40992 name: N-acetyl-L-alanine alt_id: CHEBI:21544 alt_id: CHEBI:40986 is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:409941 name: N-(3-\{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino}-4-methylphenyl)-2-morpholin-4-ylisonicotinamide alt_id: CHEBI:40815 is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:38530 ! quinazolines is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:40997 name: azafagomine is_a: CHEBI:37921 ! pyridazines [Term] id: CHEBI:41 name: (+)-piperitone def: "A piperitone that has formula C10H16O." [] synonym: "(+)-Piperitone" EXACT [KEGG COMPOUND:] synonym: "(6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(S)-piperitone" RELATED [ChEBI:] synonym: "alpha-Piperitone" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "d-Piperitone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSTPAHQEHQSRJD-VIFPVBQEBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2042974 "Beilstein Registry Number" xref: ChemIDplus:6091-50-5 "CAS Registry Number" xref: KEGG COMPOUND:6091-50-5 "CAS Registry Number" xref: KEGG COMPOUND:C09885 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090024 "LIPID MAPS instance" is_a: CHEBI:48933 ! piperitone relationship: is_enantiomer_of CHEBI:48934 ! (-)-piperitone [Term] id: CHEBI:41001 name: ecgonine benzoate def: "A carboxylic acid metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases." [] synonym: "(-)-benzoylecgonine" RELATED [DrugBank:] synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C" RELATED SMILES [ChEBI:] synonym: "BCG" RELATED [DrugBank:] synonym: "BEG" RELATED [DrugBank:] synonym: "Benzoylecgonine" RELATED [ChemIDplus:] synonym: "C16H19NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVGYEFKIHJTNQZ-GDMJBRMWDH" RELATED InChIKey [ChEBI:] synonym: "O-Benzoyl-(-)-ecgonine" RELATED [NIST Chemistry WebBook:] synonym: "O-benzoylecgonine" RELATED [ChemIDplus:] xref: Beilstein:89637 "Beilstein Registry Number" xref: ChemIDplus:519-09-5 "CAS Registry Number" xref: CiteXplore:15885702 "PubMed citation" xref: DrugBank:DB01515 "DrugBank" xref: KEGG COMPOUND:C10847 "KEGG COMPOUND" xref: NIST Chemistry WebBook:519-09-5 "CAS Registry Number" xref: PDB:1QYG "PDB" is_a: CHEBI:37332 ! tropane alkaloid relationship: has_functional_parent CHEBI:4743 ! ecgonine relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:41005 name: beta-D-fructopyranose alt_id: CHEBI:37717 alt_id: CHEBI:41000 def: "A D-fructopyranose that has formula C6H12O6." [] synonym: "beta-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-FRUCTOPYRANOSE" EXACT [PDBeChem:] synonym: "C6H12O6" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-ARQDHWQXBK" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1423189 "Beilstein Registry Number" xref: ChemIDplus:7660-25-5 "CAS Registry Number" xref: Gmelin:1007082 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7660-25-5 "CAS Registry Number" xref: PDBeChem:BDF "PDBeChem" is_a: CHEBI:37714 ! D-fructopyranose relationship: is_enantiomer_of CHEBI:37729 ! beta-L-fructopyranose [Term] id: CHEBI:41016 name: 3-methyl-5-sulfopyrrolidine-2-carboxylic acid is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46782 ! pyrrolidinesulfonic acid [Term] id: CHEBI:41032 name: 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium is_a: CHEBI:48908 ! triazolobenzothiazole [Term] id: CHEBI:41033 name: benzamidine alt_id: CHEBI:124804 alt_id: CHEBI:3022 alt_id: CHEBI:41025 def: "A carboxamidine that has formula C7H8N2." [] synonym: "BENZAMIDINE" EXACT [PDBeChem:] synonym: "Benzamidine" EXACT [KEGG COMPOUND:] synonym: "benzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/f/h8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PXXJHWLDUBFPOL-BAIWCYJPCH" RELATED InChIKey [ChEBI:] synonym: "NC(=N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylamidine" RELATED [ChemIDplus:] xref: Beilstein:606020 "Beilstein Registry Number" xref: ChemIDplus:618-39-3 "CAS Registry Number" xref: Gmelin:326011 "Gmelin Registry Number" xref: KEGG COMPOUND:618-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C01784 "KEGG COMPOUND" xref: PDBeChem:BEN "PDBeChem" is_a: CHEBI:35359 ! carboxamidine relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:41034 name: beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose alt_id: CHEBI:36225 alt_id: CHEBI:41028 def: "A beta-D-galactopyranosyl-(1->4)-D-galactopyranose that has formula C12H22O11." [] synonym: "4-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-Galp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "GALACTOBIOSE" RELATED [PDBeChem:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-WWZHPTPQBB" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292756 "Beilstein Registry Number" xref: PDBeChem:B2G "PDBeChem" is_a: CHEBI:36226 ! beta-D-galactopyranosyl-(1->4)-D-galactopyranose [Term] id: CHEBI:41056 name: N-[(1R)-1-[(\{[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl}sulfonyl)methyl]-2-oxo-2-(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)ethyl]morpholine-4-carboxamide is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:41059 name: bisindolylmaleimide III alt_id: CHEBI:39071 alt_id: CHEBI:41057 alt_id: CHEBI:533862 def: "A maleimide that has formula C23H20N4O2." [] synonym: "3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "bis-(III) indolyl-maleimide" RELATED [ChEBI:] synonym: "C23H20N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=APYXQTXFRIDSGE-HXTKINSTCL" RELATED InChIKey [ChEBI:] synonym: "NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:10489041 "Beilstein Registry Number" xref: PDBeChem:BI3 "PDBeChem" is_a: CHEBI:24828 ! indoles is_a: CHEBI:55417 ! maleimides relationship: has_functional_parent CHEBI:16072 ! maleimide relationship: has_role CHEBI:37700 ! protein kinase C inhibitor [Term] id: CHEBI:41065 name: 5-(hydroxymethylamino)-3-methylpyrrolidine-2-carboxylic acid is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46769 ! aminopyrrolidine [Term] id: CHEBI:41070 name: naphthalene-2,6-disulfonic acid alt_id: CHEBI:30893 alt_id: CHEBI:41068 def: "A naphthalenesulfonic acid that has formula C10H8O6S2." [] synonym: "2,6-naphthalenedisulfonic acid" RELATED [ChemIDplus:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "Ebert-Merz beta-acid" RELATED [ChemIDplus:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FITZJYAVATZPMJ-YWZGMMCPCG" RELATED InChIKey [ChEBI:] synonym: "NAPHTHALENE-2,6-DISULFONIC ACID" EXACT [PDBeChem:] synonym: "naphthalene-2,6-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-2,6-disulphonic acid" RELATED [ChemIDplus:] synonym: "OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2221088 "Beilstein Registry Number" xref: ChemIDplus:581-75-9 "CAS Registry Number" xref: Gmelin:1831721 "Gmelin Registry Number" xref: PDBeChem:BIH "PDBeChem" is_a: CHEBI:36336 ! naphthalenesulfonic acid [Term] id: CHEBI:41074 name: (4S)-4-\{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:41075 name: 2'-(4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46884 ! bibenzimidazole is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:41076 name: beta-D-galactose 6-phosphate def: "A D-galactopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-GALACTOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-XCBBRGGZDC" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: PDBeChem:BGP "PDBeChem" is_a: CHEBI:4141 ! D-galactopyranose 6-phosphate [Term] id: CHEBI:41089 name: mellitic acid synonym: "InChI=1/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/f/h13,15,17,19,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=YDSWCNNOKPMOTP-SSYVXOCNCQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:59359 ! hexacarboxylic acid relationship: is_conjugate_acid_of CHEBI:59227 ! mellitic acid hexaanion [Term] id: CHEBI:41097 name: 3-(1H-indol-3-yl)-4-\{1-[(2R)-2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione is_a: CHEBI:24828 ! indoles is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:55417 ! maleimides relationship: has_functional_parent CHEBI:16072 ! maleimide relationship: is_enantiomer_of CHEBI:41168 ! 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione [Term] id: CHEBI:41099 name: 4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:39430 ! dioxolane relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:4110 name: cathinone def: "The S stereoisomer of 2-aminopropiophenone." [] synonym: "(2S)-2-amino-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Cathinone" EXACT [KEGG COMPOUND:] synonym: "cathinone" RELATED INN [ChemIDplus:] synonym: "cathinonum" RELATED INN [ChemIDplus:] synonym: "catinona" RELATED INN [ChemIDplus:] synonym: "D-Cathinone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUAQLLVFLMYYJJ-ZETCQYMHBN" RELATED InChIKey [ChEBI:] synonym: "Norephedrone" RELATED [ChemIDplus:] xref: ChemIDplus:71031-15-7 "CAS Registry Number" xref: DrugBank:DB01560 "DrugBank" xref: KEGG COMPOUND:71031-15-7 "CAS Registry Number" xref: KEGG COMPOUND:C08301 "KEGG COMPOUND" is_a: CHEBI:59332 ! 2-aminopropiophenone is_a: CHEBI:59333 ! monoamine alkaloid relationship: has_role CHEBI:35337 ! central nervous system stimulant relationship: has_role CHEBI:35471 ! psychotropic drug [Term] id: CHEBI:41101 name: 5-hydroxyamino-3-methylpyrrolidine-2-carboxylic acid is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46769 ! aminopyrrolidine relationship: has_functional_parent CHEBI:15429 ! hydroxylamine [Term] id: CHEBI:41104 name: (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:48383 ! pyrazolopyridazine [Term] id: CHEBI:41117 name: N-benzylformamide alt_id: CHEBI:170666 def: "A formamide that has formula C8H9NO." [] synonym: "[H]C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "benzyl formamide" RELATED [NIST Chemistry WebBook:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IIBOGKHTXBPGEI-BGGKNDAXCD" RELATED InChIKey [ChEBI:] synonym: "N-(phenylmethyl)formamide" RELATED [NIST Chemistry WebBook:] synonym: "N-BENZYLFORMAMIDE" EXACT [PDBeChem:] xref: Beilstein:2205749 "Beilstein Registry Number" xref: ChemIDplus:6343-54-0 "CAS Registry Number" xref: NIST Chemistry WebBook:6343-54-0 "CAS Registry Number" xref: PDBeChem:BNF "PDBeChem" is_a: CHEBI:24079 ! formamides relationship: has_functional_parent CHEBI:16397 ! formamide [Term] id: CHEBI:41121 name: (3S)-3-hydroxy-L-aspartic acid residue synonym: "(3S)-3-hydroxy-L-aspartic acid" RELATED [PDBeChem:] synonym: "BETA-HYDROXYASPARTIC ACID" RELATED [PDBeChem:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] xref: PDBeChem:BHD "PDBeChem" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:10696 ! (3S)-3-hydroxy-L-aspartic acid [Term] id: CHEBI:41126 name: (6S,8aS)-2-(benzylsulfonyl)-N-\{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48337 ! pyrrolopyrazine is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:41131 name: crotonic acid alt_id: CHEBI:36250 alt_id: CHEBI:41125 def: "A but-2-enoic acid that has formula C4H6O2." [] synonym: "(2E)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-Butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-Crotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "[H]\\C(C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "C4H6O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDHQCZJRKDOVOX-GSMIJIFMDZ" RELATED InChIKey [ChEBI:] synonym: "trans-2-Butenoic acid" RELATED [ChemIDplus:] synonym: "trans-Crotonic Acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1719943 "Beilstein Registry Number" xref: ChemIDplus:107-93-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01030195 "LIPID MAPS instance" xref: NIST Chemistry WebBook:107-93-7 "CAS Registry Number" is_a: CHEBI:17217 ! but-2-enoic acid relationship: is_conjugate_acid_of CHEBI:35899 ! crotonate [Term] id: CHEBI:41132 name: tetrahydroxoborate(1-) alt_id: CHEBI:30171 alt_id: CHEBI:41127 def: "A borate ion that has formula BH4O4." [] synonym: "[B(OH)4](-)" RELATED [ChEBI:] synonym: "[H]O[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "B(OH)4(-)" RELATED [ChEBI:] synonym: "BH4O4" RELATED FORMULA [ChEBI:] synonym: "BORATE ION" RELATED [PDBeChem:] synonym: "InChI=1/BH4O4/c2-1(3,4)5/h2-5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCFLOKKYWBPKFN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "tetrahydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxoborate" RELATED [ChEBI:] synonym: "tetrahydroxyboranuide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1966 "Gmelin Registry Number" xref: PDBeChem:BO4 "PDBeChem" is_a: CHEBI:22909 ! borate ion [Term] id: CHEBI:41139 name: N,N,N-trimethylglycinium alt_id: CHEBI:12531 alt_id: CHEBI:260056 alt_id: CHEBI:41134 def: "A glycine derivative that has formula C5H12NO2." [] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "carboxy-N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1/fC5H12NO2/h7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIUHFFTVRNATP-IWMDAFMOCG" RELATED InChIKey [ChEBI:] synonym: "TRIMETHYL GLYCINE" RELATED [PDBeChem:] xref: Beilstein:1758492 "Beilstein Registry Number" xref: Gmelin:324712 "Gmelin Registry Number" xref: PDBeChem:BET "PDBeChem" is_a: CHEBI:24373 ! glycine derivative relationship: is_conjugate_acid_of CHEBI:17750 ! glycine betaine [Term] id: CHEBI:41142 name: (3S)-1-[(E)-amino(imino)methyl]-N-(\{(2S)-1-[N-(2-naphthylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)piperidine-3-carboxamide is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:48592 ! piperidinecarboxamide is_a: CHEBI:48656 ! N-carbamimidoylpiperidine [Term] id: CHEBI:41150 name: 5,6-dihydro-6-oxouridine 5'-(dihydrogen phosphate) relationship: has_functional_parent CHEBI:16294 ! barbituric acid relationship: has_functional_parent CHEBI:16695 ! UMP [Term] id: CHEBI:4116 name: D-erythrulose 4-phosphate is_a: CHEBI:24980 ! ketotetrose phosphate relationship: has_functional_parent CHEBI:16023 ! D-erythrulose [Term] id: CHEBI:41166 name: 4-\{[(E)-amino(imino)methyl]amino}-N-(\{(2S)-1-[N-(2-naphthylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)butanamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:41168 name: 3-(1H-indol-3-yl)-4-(1-\{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione is_a: CHEBI:24828 ! indoles is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:55417 ! maleimides relationship: has_functional_parent CHEBI:16072 ! maleimide relationship: is_enantiomer_of CHEBI:41097 ! 3-(1H-indol-3-yl)-4-{1-[(2R)-2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione [Term] id: CHEBI:4117 name: bis-alpha-D-fructofuranose 1,2':2,3'-dianhydride is_a: CHEBI:33922 ! sugar anhydride [Term] id: CHEBI:41171 name: (4-benzylpiperidin-1-yl)-(5-amidinomethyl-3aH-indol-2-yl)methanone is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:46921 ! indolecarboxamide is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:41191 name: 6-[4-amino-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-3-[3-amino-5-(N-methylguanidino)pentanoylamino]-3,6-dihydro-2H-pyran-2-carboxylic acid is_a: CHEBI:24436 ! guanidines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine is_a: CHEBI:48512 ! pyranmonocarboxylic acid [Term] id: CHEBI:41198 name: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid def: "A 1,2,4-oxadiazole that has formula C12H11N3O5." [] synonym: "3-(3-nitrophenyl)-1,2,4-oxadiazole-5-butanoic acid" RELATED [ChEBI:] synonym: "4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID" EXACT [PDBeChem:] synonym: "C12H11N3O5" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=LQQYZJRCWBRIMW-WYUMXYHSCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCc1nc(no1)-c1cccc(c1)N(=O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:BTO "PDBeChem" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46809 ! 1,2,4-oxadiazole relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:41200 name: bombykol alt_id: CHEBI:37893 alt_id: CHEBI:41197 def: "A fatty alcohol that has formula C16H30O." [] synonym: "(10E,12Z)-hexadeca-10,12-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,E)-10,12-Hexadecadien-1-ol" RELATED [ChemIDplus:] synonym: "10E,12Z-hexadecadien-1-ol" RELATED [LIPID MAPS:] synonym: "C16H30O" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/C=C/CCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "hexadeca-10E,12Z-dien-1-ol" RELATED [LIPID MAPS:] synonym: "InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=CIVIWCVVOFNUST-SCFJQAPRBG" RELATED InChIKey [ChEBI:] synonym: "Isobombycol" RELATED [ChemIDplus:] xref: ChemIDplus:765-17-3 "CAS Registry Number" xref: LIPID MAPS:LMFA05000007 "LIPID MAPS instance" is_a: CHEBI:24026 ! fatty alcohol relationship: has_role CHEBI:26013 ! pheromone [Term] id: CHEBI:41202 name: 1,3-bis-([[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:24163 ! galactoside is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:41207 name: 3-[(Z)-amino(imino)methyl]-N-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:41209 name: 3-(galactopyranosyloxy)-N-(3-\{4-[3-(\{2-[(3-\{4-[3-(\{[3-(galactopyranosyloxy)-5-nitrophenyl]carbonyl}amino)propyl]piperazin-1-yl}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)propyl]piperazin-1-yl}propyl)-5-nitrobenzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24163 ! galactoside is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46944 ! cyclobutenone [Term] id: CHEBI:41211 name: methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:48900 ! thiazoloisoindole [Term] id: CHEBI:41212 name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:41218 name: mercaptoethanol alt_id: CHEBI:41215 alt_id: CHEBI:524815 alt_id: CHEBI:6766 def: "An alkanethiol that has formula C2H6OS." [] synonym: "2-Mercaptoethanol" RELATED [KEGG COMPOUND:] synonym: "2-sulfanylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-mercaptoethanol" RELATED [ChEBI:] synonym: "BETA-MERCAPTOETHANOL" RELATED [PDBeChem:] synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DGVVWUTYPXICAM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Mercaptoethanol" EXACT [KEGG COMPOUND:] synonym: "OCCS" RELATED SMILES [ChEBI:] synonym: "Thioglycol" RELATED [KEGG COMPOUND:] xref: Beilstein:773648 "Beilstein Registry Number" xref: ChemIDplus:60-24-2 "CAS Registry Number" xref: Gmelin:1368 "Gmelin Registry Number" xref: KEGG COMPOUND:60-24-2 "CAS Registry Number" xref: KEGG COMPOUND:C00928 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-24-2 "CAS Registry Number" xref: PDBeChem:BME "PDBeChem" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:47908 ! alkanethiol [Term] id: CHEBI:41221 name: piperazine-1-carboxylic acid def: "A piperazinecarboxylic acid that has formula C5H10N2O2." [] synonym: "C5H10N2O2" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RFIOZSIHFNEKFF-FZOZFQFYCW" RELATED InChIKey [ChEBI:] synonym: "N1-CARBOXYPIPERAZINE" RELATED [PDBeChem:] synonym: "OC(=O)N1CCNCC1" RELATED SMILES [ChEBI:] synonym: "piperazine-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:115888 "Beilstein Registry Number" xref: PDBeChem:BZP "PDBeChem" is_a: CHEBI:48683 ! piperazinecarboxylic acid relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:41225 name: \{(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:41226 name: 3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophen-6-ol is_a: CHEBI:38836 ! 1-benzothiophenes is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:41232 name: (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46977 ! thienothiazine [Term] id: CHEBI:41237 name: benzyl benzoate alt_id: CHEBI:31267 alt_id: CHEBI:330966 alt_id: CHEBI:41230 def: "A benzoate ester that has formula C14H12O2." [] synonym: "Benylate" RELATED [ChemIDplus:] synonym: "BENZOIC ACID PHENYLMETHYLESTER" RELATED [PDBeChem:] synonym: "benzoic acid, benzyl ester" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid, phenylmethyl ester" RELATED [ChemIDplus:] synonym: "benzyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SESFRYSPDFLNCH-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O=C(OCc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylmethyl benzoate" RELATED [ChemIDplus:] xref: Beilstein:2049280 "Beilstein Registry Number" xref: ChemIDplus:120-51-4 "CAS Registry Number" xref: Gmelin:261816 "Gmelin Registry Number" xref: KEGG COMPOUND:120-51-4 "CAS Registry Number" xref: KEGG DRUG:D01138 "KEGG DRUG" xref: NIST Chemistry WebBook:120-51-4 "CAS Registry Number" xref: PDBeChem:BZM "PDBeChem" is_a: CHEBI:36054 ! benzoate ester relationship: has_role CHEBI:36053 ! acaricide drug [Term] id: CHEBI:41239 name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:41241 name: (R)-2-benzylsuccinic acid alt_id: CHEBI:10969 alt_id: CHEBI:41240 alt_id: CHEBI:532477 def: "The (R)-enantiomer of 2-benzylsuccinic acid." [] synonym: "(2R)-2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-benzylsuccinic acid" RELATED [IUPAC:] synonym: "C11H12O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-KNTOOZOQDL" RELATED InChIKey [ChEBI:] synonym: "L-BENZYLSUCCINIC ACID" RELATED [PDBeChem:] synonym: "OC(=O)C[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3203120 "Beilstein Registry Number" xref: PDBeChem:BZS "PDBeChem" is_a: CHEBI:16054 ! 2-benzylsuccinic acid [Term] id: CHEBI:4125 name: 6-(1-deoxy-alpha-D-fructofuranos-1-C-yl)-alpha-D-fructofuranose is_a: CHEBI:35378 ! glycosylfructose [Term] id: CHEBI:41250 name: bis-tris alt_id: CHEBI:37204 alt_id: CHEBI:41243 def: "A buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 degreeC." [] synonym: "2,2-bis(hydroxymethyl)-2,2',2''-nitrilotriethanol" RELATED [ChemIDplus:] synonym: "2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)-1,3-propanediol" RELATED [ChemIDplus:] synonym: "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "BIS-2-HYDROXY-IMINO-TRIS-HYDROXYMETHYL-METHANE" RELATED [PDBeChem:] synonym: "bistris" RELATED [ChemIDplus:] synonym: "C8H19NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OWMVSZAMULFTJU-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "OCCN(CCO)C(CO)(CO)CO" RELATED SMILES [ChEBI:] xref: Beilstein:2205275 "Beilstein Registry Number" xref: ChemIDplus:6976-37-0 "CAS Registry Number" xref: Gmelin:4519 "Gmelin Registry Number" xref: PDBeChem:BTB "PDBeChem" is_a: CHEBI:37205 ! pentol relationship: has_functional_parent CHEBI:9754 ! tris relationship: has_role CHEBI:35225 ! buffer [Term] id: CHEBI:41253 name: tetradecane alt_id: CHEBI:322789 alt_id: CHEBI:32907 alt_id: CHEBI:41252 def: "An alkane that has formula C14H30." [] synonym: "C14H30" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]12-CH3" RELATED [IUPAC:] synonym: "InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGHCVCJVXZWKCC-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "n-tetradecane" RELATED [ChemIDplus:] synonym: "tetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRADECANE" EXACT [PDBeChem:] synonym: "Tetradekan" RELATED [ChEBI:] xref: ChemIDplus:1733859 "Beilstein Registry Number" xref: ChemIDplus:629-59-4 "CAS Registry Number" xref: Gmelin:69263 "Gmelin Registry Number" xref: NIST Chemistry WebBook:629-59-4 "CAS Registry Number" xref: PDBeChem:C14 "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:41254 name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid is_a: CHEBI:36055 ! furoic acid is_a: CHEBI:36172 ! carboxy monocarboxylic acid [Term] id: CHEBI:41259 name: N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N(2)-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:4126 name: D-fructofuranuronic aicd def: "A D-fructuronic acid that has formula C6H10O7." [] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Fructuronate" RELATED [KEGG COMPOUND:] synonym: "D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-PRSFCTSPDN" RELATED InChIKey [ChEBI:] synonym: "OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00905 "KEGG COMPOUND" is_a: CHEBI:20937 ! D-fructuronic acid relationship: has_functional_parent CHEBI:37721 ! D-fructofuranose [Term] id: CHEBI:412610 name: (2S,4R)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide alt_id: CHEBI:42421 is_a: CHEBI:48575 ! 6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide [Term] id: CHEBI:41262 name: (5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:41263 name: 4-piperidin-4-ylbutanal is_a: CHEBI:22939 ! butanals is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:41264 name: butyl group alt_id: CHEBI:22963 alt_id: CHEBI:41260 synonym: "-[CH2]3-CH3" RELATED [ChEBI:] synonym: "Bu" RELATED [IUPAC:] synonym: "butan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BUTYL GROUP" EXACT [PDBeChem:] synonym: "C4H9" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]3-" RELATED [IUPAC:] synonym: "n-butyl" RELATED [ChEBI:] xref: PDBeChem:BUT "PDBeChem" is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:37808 ! butane [Term] id: CHEBI:41274 name: 2,5-bis\{[4-(N-ethylamidino)]phenyl}furan synonym: "CC\\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(=N)\\N=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h3,5-14,23H,4H2,1-2H3,(H2,24,26)/b23-21?,25-3+/f/h24H2/b23-21?,25-3+,26-22-" RELATED InChI [ChEBI:] synonym: "InChIKey=HAPAECYJTWTWGL-SGAAEUJTDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50459 ! 2,5-diphenylfuran [Term] id: CHEBI:41275 name: 1H-benzimidazole alt_id: CHEBI:211896 alt_id: CHEBI:3028 alt_id: CHEBI:41272 def: "A benzimidazole that has formula C7H6N2." [] synonym: "1,3-benzodiazole" RELATED [ChemIDplus:] synonym: "1,3-diazaindene" RELATED [ChemIDplus:] synonym: "1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "azindole" RELATED [ChemIDplus:] synonym: "BENZIMIDAZOLE" RELATED [PDBeChem:] synonym: "Benzimidazole" RELATED [KEGG COMPOUND:] synonym: "benzimidazole" RELATED [IUPAC:] synonym: "benzoglyoxaline" RELATED [ChemIDplus:] synonym: "c1ccc2[nH]cnc2c1" RELATED SMILES [ChEBI:] synonym: "C7H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hbim" RELATED [IUPAC:] synonym: "Hbzim" RELATED [IUPAC:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYZJCKYKOHLVJF-FZOZFQFYCC" RELATED InChIKey [ChEBI:] synonym: "o-benzimidazole" RELATED [NIST Chemistry WebBook:] xref: Beilstein:109682 "Beilstein Registry Number" xref: ChemIDplus:51-17-2 "CAS Registry Number" xref: Gmelin:3106 "Gmelin Registry Number" xref: KEGG COMPOUND:51-17-2 "CAS Registry Number" xref: KEGG COMPOUND:C02009 "KEGG COMPOUND" xref: NIST Chemistry WebBook:51-17-2 "CAS Registry Number" xref: PDBeChem:BZI "PDBeChem" is_a: CHEBI:36622 ! benzimidazole is_a: CHEBI:38180 ! polycyclic heteroarene relationship: is_conjugate_acid_of CHEBI:33173 ! benzimidazolide relationship: is_tautomer_of CHEBI:36623 ! 4H-benzimidazole relationship: is_tautomer_of CHEBI:36639 ! 2H-benzimidazole relationship: is_tautomer_of CHEBI:36641 ! 3aH-benzimidazole [Term] id: CHEBI:41279 name: 1,3-bis-([3-[3-[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:24163 ! galactoside is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:41292 name: 1-beta-D-ribofuranosyl-1,3-dihydro-2H-1,3-diazepin-2-one is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:47918 ! diazepine [Term] id: CHEBI:41294 name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]propanoic acid is_a: CHEBI:24436 ! guanidines is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:48591 ! N-acylpiperidine relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:41304 name: 6-O-benzyldeoxyguanylic acid relationship: has_functional_parent CHEBI:45049 ! 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol [Term] id: CHEBI:41308 name: benzophenone alt_id: CHEBI:247656 alt_id: CHEBI:3034 alt_id: CHEBI:41306 def: "A member of the benzophenones that has formula C13H10O." [] synonym: "alpha-oxodiphenylmethane" RELATED [NIST Chemistry WebBook:] synonym: "alpha-oxoditane" RELATED [NIST Chemistry WebBook:] synonym: "benzophenone" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzophenone" EXACT [KEGG COMPOUND:] synonym: "benzoylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diphenyl ketone" RELATED [KEGG COMPOUND:] synonym: "DIPHENYLMETHANONE" RELATED [PDBeChem:] synonym: "InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWCCWEUUXYIKHB-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "O=C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1238185 "Beilstein Registry Number" xref: ChemIDplus:119-61-9 "CAS Registry Number" xref: Gmelin:4256 "Gmelin Registry Number" xref: KEGG COMPOUND:119-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C06354 "KEGG COMPOUND" xref: NIST Chemistry WebBook:119-61-9 "CAS Registry Number" xref: PDBeChem:BZQ "PDBeChem" is_a: CHEBI:22726 ! benzophenones [Term] id: CHEBI:41313 name: allyl \{(1S)-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl}carbamate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38260 ! pyrrolidines is_a: CHEBI:46809 ! 1,2,4-oxadiazole is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:41317 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl}-N-methylbenzenesulfonamide is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:41320 name: 1,3-diphenylurea alt_id: CHEBI:382288 def: "An urea that has formula C13H12N2O." [] synonym: "1,3-diphenylcarbamide" RELATED [ChemIDplus:] synonym: "1,3-diphenylurea" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-DIPHENYLUREA" EXACT [PDBeChem:] synonym: "C13H12N2O" RELATED FORMULA [ChEBI:] synonym: "carbanilide" RELATED [ChemIDplus:] synonym: "diphenylcarbamide" RELATED [ChemIDplus:] synonym: "diphenylurea" RELATED [ChemIDplus:] synonym: "InChI=1/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)/f/h14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWEHVDNNLFDJLR-VPQZEOPVCP" RELATED InChIKey [ChEBI:] synonym: "N,N'-diphenylurea" RELATED [NIST Chemistry WebBook:] synonym: "N-phenyl-N'-phenylurea" RELATED [NIST Chemistry WebBook:] synonym: "O=C(Nc1ccccc1)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "s-diphenylurea" RELATED [ChemIDplus:] synonym: "sym-diphenylurea" RELATED [NIST Chemistry WebBook:] xref: Beilstein:782650 "Beilstein Registry Number" xref: ChemIDplus:102-07-8 "CAS Registry Number" xref: Gmelin:143821 "Gmelin Registry Number" xref: NIST Chemistry WebBook:102-07-8 "CAS Registry Number" xref: PDBeChem:BSU "PDBeChem" is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:41321 name: cholesterol sulfate alt_id: CHEBI:35377 alt_id: CHEBI:41316 def: "A steroid sulfate that has formula C27H46O4S." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O4S" RELATED FORMULA [ChEBI:] synonym: "CHOLEST-5-EN-3-YL HYDROGEN SULFATE" RELATED [PDBeChem:] synonym: "cholest-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholesterol sulfate" EXACT [ChemIDplus:] synonym: "cholesteryl sulfate" RELATED [ChemIDplus:] synonym: "InChI=1/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHYOQNUELFTYRT-VIDFPMMIDM" RELATED InChIKey [ChEBI:] xref: Beilstein:3225885 "Beilstein Registry Number" xref: ChemIDplus:1256-86-6 "CAS Registry Number" xref: PDBeChem:C3S "PDBeChem" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:41323 name: tetraethylene glycol monooctyl ether def: "A hydroxypolyether that has formula C16H34O5." [] synonym: "(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE" RELATED [PDBeChem:] synonym: "3,6,9,12-tetraoxaeicosan-1-ol" RELATED [ChemIDplus:] synonym: "3,6,9,12-tetraoxaicosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H34O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FEOZZFHAVXYAMB-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "tetraethylene glycol monoctyl ether" RELATED [ChemIDplus:] xref: Beilstein:1781226 "Beilstein Registry Number" xref: ChemIDplus:19327-39-0 "CAS Registry Number" xref: PDBeChem:C8E "PDBeChem" is_a: CHEBI:46792 ! hydroxypolyether relationship: has_functional_parent CHEBI:44920 ! tetraethylene glycol [Term] id: CHEBI:41325 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid is_a: CHEBI:24129 ! furans is_a: CHEBI:48891 ! thiazolidinone relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:41332 name: 5'-O-[(R)-hydroxy(\{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)phosphoryl]adenosine is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate is_a: CHEBI:47029 ! thienoimidazole [Term] id: CHEBI:41335 name: N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-N-(morpholin-4-ylcarbonyl)-L-phenylalaninamide is_a: CHEBI:22492 ! amino aldehyde is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:41336 name: 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole is_a: CHEBI:38306 ! imidazole-4-carboxylic acid [Term] id: CHEBI:41341 name: 1beta,4beta-bornane alt_id: CHEBI:35787 alt_id: CHEBI:41338 def: "A bornane that has formula C10H18." [] synonym: "(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,4beta-bornane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@](C)(CC1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CAMPHANE" RELATED [PDBeChem:] synonym: "InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" RELATED InChI [ChEBI:] synonym: "InChIKey=BEWYHVAWEKZDPP-WAAGHKOSBS" RELATED InChIKey [ChEBI:] xref: Beilstein:1919081 "Beilstein Registry Number" xref: PDBeChem:CAE "PDBeChem" is_a: CHEBI:35783 ! bornane [Term] id: CHEBI:41342 name: 1,3-bis-([3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino]carbonyloxy)-2-aminopropane is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:24163 ! galactoside is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:41351 name: 2-carboxy-D-arabinitol 1,5-bisphosphate alt_id: CHEBI:36556 alt_id: CHEBI:41348 def: "A ribonic acid phosphate that has formula C6H14O13P2." [] synonym: "2-carboxy-D-arabinitol 1,5-diphosphate" RELATED [ChemIDplus:] synonym: "2-carboxyarabinitol 1,5-biphosphate" RELATED [ChemIDplus:] synonym: "2-carboxyarabinitol 1,5-bisphosphate" RELATED [ChemIDplus:] synonym: "2-CARBOXYARABINITOL-1,5-DIPHOSPHATE" RELATED [PDBeChem:] synonym: "5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O13P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1/f/h9,12-13,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITHCSGCUQDMYAI-ZBEVVAEADR" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7723528 "Beilstein Registry Number" xref: ChemIDplus:27442-42-8 "CAS Registry Number" xref: PDBeChem:CAP "PDBeChem" is_a: CHEBI:37392 ! ribonic acid phosphate relationship: has_functional_parent CHEBI:17077 ! 2-carboxy-D-arabinitol relationship: has_functional_parent CHEBI:21077 ! D-ribonic acid [Term] id: CHEBI:41354 name: 2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxy-1-methylethoxyimino)acetylaminomethylboronic acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38269 ! boronic acids is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:41358 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:41360 name: \{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl}acetic acid is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:41374 name: N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N(2)-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:48589 ! piperidone is_a: CHEBI:52987 ! L-asparagine derivative [Term] id: CHEBI:41378 name: dodecyltrimethylammonium ion def: "A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen." [] synonym: "C15H34N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "dodecyl-trimethyl-azanium" RELATED [PDB:] synonym: "Dodecyltrimethylammonium" RELATED [ChemIDplus:] synonym: "dodecyltrimethylammonium ion" EXACT [ChEBI:] synonym: "Dotac compound" RELATED [ChemIDplus:] synonym: "InChI=1/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VICYBMUVWHJEFT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "N,N,N-Trimethyl-1-dodecanaminium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyldodecan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Dodecyltrimethylammonium" RELATED [ChemIDplus:] xref: Beilstein:1758517 "Beilstein Registry Number" xref: ChemIDplus:10182-91-9 "CAS Registry Number" is_a: CHEBI:35273 ! quaternary ammonium salt [Term] id: CHEBI:41383 name: [(2S,4S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:41385 name: 2-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-\{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:41388 name: 4-\{5-[(1Z)-1-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)ethyl]-2-furyl}benzenesulfonamide is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:4139 name: D-galactopyranose alt_id: CHEBI:425778 def: "The D-enantiomer of galactopyranose." [] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-SVZMEOIVBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1281605 "Beilstein Registry Number" xref: ChemIDplus:10257-28-0 "CAS Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: Gmelin:83257 "Gmelin Registry Number" xref: KEGG COMPOUND:59-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00124 "KEGG COMPOUND" is_a: CHEBI:12936 ! D-galactose is_a: CHEBI:37621 ! galactopyranose [Term] id: CHEBI:41402 name: carboxymethyl group alt_id: CHEBI:23029 alt_id: CHEBI:41396 synonym: "-CH2-COOH" RELATED [ChEBI:] synonym: "aspartic acid side-chain" RELATED [ChEBI:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] synonym: "carboxymethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBOXYMETHYL GROUP" EXACT [PDBeChem:] xref: PDBeChem:CBM "PDBeChem" is_a: CHEBI:50325 ! canonical amino-acid side-chain relationship: is_substituent_group_from CHEBI:15366 ! acetic acid [Term] id: CHEBI:41404 name: (2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one is_a: CHEBI:26421 ! pyridines is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:4141 name: D-galactopyranose 6-phosphate def: "A D-galactose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-D-galactopyranose" RELATED [IUPAC:] synonym: "6-Phospho-D-galactose" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-HPZTZWHWDV" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01113 "KEGG COMPOUND" is_a: CHEBI:12937 ! D-galactose 6-phosphate [Term] id: CHEBI:41411 name: 4-\{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:41421 name: 9-beta-D-erythrofuranosyladenine is_a: CHEBI:21731 ! N-glycosyl compound relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:41422 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-2-(trifluoromethyl)benzenesulfonamide is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:41423 name: celecoxib alt_id: CHEBI:118694 alt_id: CHEBI:3520 alt_id: CHEBI:41418 def: "A pyrazole that has formula C17H14F3N3O2S." [] synonym: "4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14F3N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Celebrex (TN)" RELATED [KEGG DRUG:] synonym: "Celecoxib" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/f/h21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RZEKVGVHFLEQIL-QVUQFMIFCW" RELATED InChIKey [ChEBI:] synonym: "p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide" RELATED [ChemIDplus:] xref: ChemIDplus:169590-42-5 "CAS Registry Number" xref: ChemIDplus:184007-95-2 "CAS Registry Number" xref: KEGG COMPOUND:169590-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C07589 "KEGG COMPOUND" xref: KEGG DRUG:D00567 "KEGG DRUG" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:414234 name: (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione alt_id: CHEBI:42781 is_a: CHEBI:48337 ! pyrrolopyrazine [Term] id: CHEBI:41424 name: 5-((3S)-3-[(4R)-4-acetylamino-4-carboxybutyrylamino]-3-\{(1R)-1-[(1R)-1-carboxyethylcarbamoyl]ethylcarbamoyl}propyl)-2-(carboxyphenylacetylaminomethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46975 ! 1,3-thiazine is_a: CHEBI:46978 ! thiazinemonocarboxylic acid is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:41425 name: (7R)-7-(4-carboxybutanamido)cephalosporanic acid def: "A cephalosporin that has formula C15H18N2O8S." [] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [PDBeChem:] synonym: "(7R)-7-(4-Carboxybutanamido)cephalosporanate" RELATED [KEGG COMPOUND:] synonym: "7-Glutarylaminocephalosporanate" RELATED [KEGG COMPOUND:] synonym: "7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID" RELATED [PDBeChem:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C15H18N2O8S" RELATED FORMULA [ChemIDplus:] synonym: "Gl-7-Aca" RELATED [ChemIDplus:] synonym: "Glutaryl-7-aca" RELATED [ChemIDplus:] synonym: "Glutaryl-7-aminocephalosporanic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1/f/h16,20,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXUSDMGLUJZNFO-PFXFGYEEDN" RELATED InChIKey [ChEBI:] xref: Beilstein:1183847 "Beilstein Registry Number" xref: ChemIDplus:27920-90-7 "CAS Registry Number" xref: KEGG COMPOUND:C15666 "KEGG COMPOUND" xref: PDBeChem:CEN "PDBeChem" is_a: CHEBI:23066 ! cephalosporin relationship: has_functional_parent CHEBI:23064 ! cephalosporanic acid relationship: is_conjugate_acid_of CHEBI:58693 ! (7R)-7-(4-carboxylatobutanamido)cephalosporanate [Term] id: CHEBI:41429 name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)cytosine is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:41433 name: L-glutamic 5-semialdehyde residue synonym: "4-CARBOXY-4-AMINOBUTANAL" RELATED [PDBeChem:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] xref: PDBeChem:CAB "PDBeChem" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:17232 ! L-glutamic 5-semialdehyde [Term] id: CHEBI:41435 name: 2-[carboxy-(2-furan-2-yl-2-methoxyiminoacetylamino)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:24129 ! furans is_a: CHEBI:46975 ! 1,3-thiazine is_a: CHEBI:46978 ! thiazinemonocarboxylic acid [Term] id: CHEBI:414409 name: (3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione alt_id: CHEBI:46156 is_a: CHEBI:33853 ! phenols is_a: CHEBI:48337 ! pyrrolopyrazine [Term] id: CHEBI:41443 name: (S)-4,4'-(1-methylethane-1,2-diyl)bis(piperazine-2,6-dione) is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46846 ! piperazinone [Term] id: CHEBI:41453 name: (2R)-5-methyl-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:46975 ! 1,3-thiazine is_a: CHEBI:46978 ! thiazinemonocarboxylic acid [Term] id: CHEBI:41456 name: cyclopentane-1,3-dione alt_id: CHEBI:36127 alt_id: CHEBI:41454 alt_id: CHEBI:474860 def: "A cyclopentanone that has formula C5H6O2." [] synonym: "1,3-cyclopentadione" RELATED [NIST Chemistry WebBook:] synonym: "1,3-cyclopentanedione" RELATED [NIST Chemistry WebBook:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "cyclopentane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOGSONSNCYTHPS-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "O=C1CCC(=O)C1" RELATED SMILES [ChEBI:] xref: Beilstein:1362728 "Beilstein Registry Number" xref: ChemIDplus:3859-41-4 "CAS Registry Number" xref: Gmelin:200797 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3859-41-4 "CAS Registry Number" xref: PDBeChem:CEJ "PDBeChem" is_a: CHEBI:36140 ! cyclopentanones [Term] id: CHEBI:41469 name: N-carbamoyl-D-valine alt_id: CHEBI:417976 def: "A N-carbamoylvaline that has formula C6H12N2O3." [] synonym: "(2R)-2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "3-METHYL-2-UREIDO-BUTYRIC ACID" RELATED [PDBeChem:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1/f/h8-9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDXMIYHOSFNZKO-CEHXLPNSDE" RELATED InChIKey [ChEBI:] synonym: "N-carbamoyl-D-valine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6844133 "Beilstein Registry Number" xref: PDBeChem:CDV "PDBeChem" is_a: CHEBI:49053 ! N-carbamoylvaline relationship: is_enantiomer_of CHEBI:49054 ! N-carbamoyl-L-valine [Term] id: CHEBI:41471 name: (3S,8aR)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:48337 ! pyrrolopyrazine [Term] id: CHEBI:41473 name: cytidine 5'-phosphate 2',3'-cyclic phosphate is_a: CHEBI:19218 ! 2',3'-cyclic pyrimidine nucleotide is_a: CHEBI:23521 ! cytidine 5'-phosphate [Term] id: CHEBI:41476 name: 1-methylcyclopentanecarboxylic acid def: "A cyclopentane that has formula C7H12O2." [] synonym: "1-METHYL-1-CARBOXY-CYCLOPENTANE" RELATED [PDBeChem:] synonym: "1-methylcyclopentanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "CC1(CCCC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=MNIBBVOEXUQHFF-FZOZFQFYCC" RELATED InChIKey [ChEBI:] xref: Beilstein:2205446 "Beilstein Registry Number" xref: ChemIDplus:5217-05-0 "CAS Registry Number" xref: NIST Chemistry WebBook:5217-05-0 "CAS Registry Number" xref: PDBeChem:CCM "PDBeChem" is_a: CHEBI:23493 ! cyclopentanes [Term] id: CHEBI:41484 name: (2R)-5-methylene-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:46975 ! 1,3-thiazine is_a: CHEBI:46978 ! thiazinemonocarboxylic acid [Term] id: CHEBI:41485 name: 6-[3-hydroxy-2-(hydroxymethyl)propyl]thymine relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:41487 name: oxidized Oplophorus luciferin alt_id: CHEBI:37849 alt_id: CHEBI:41481 def: "A pyrazine that has formula C25H21N3O3." [] synonym: "C25H21N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJIIERPDFZUYPI-LBOYIXSDCA" RELATED InChIKey [ChEBI:] synonym: "N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:768363 "Beilstein Registry Number" is_a: CHEBI:38314 ! pyrazines relationship: has_functional_parent CHEBI:2311 ! Oplophorus luciferin relationship: has_role CHEBI:25747 ! oxidized luciferins [Term] id: CHEBI:41491 name: 9-[(5E)-5,6,7-trideoxy-7-\{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]adenine is_a: CHEBI:22260 ! adenosines is_a: CHEBI:22702 ! benzamides is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:41509 name: cholesteryl linoleate def: "A cholesteryl octadeca-9,12-dienoate that has formula C45H76O2." [] synonym: "(3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate" RELATED [ChemIDplus:] synonym: "(3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate" RELATED [ChemIDplus:] synonym: "(3beta)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C45H76O2" RELATED FORMULA [ChEBI:] synonym: "cholest-5-en-3beta-yl (Z,Z)-octadeca-9,12-dienoate" RELATED [ChemIDplus:] synonym: "CHOLESTERYL LINOLEATE" EXACT [PDBeChem:] synonym: "InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAACPBBQTFFYQB-LJAITQKLBU" RELATED InChIKey [ChEBI:] xref: Beilstein:2343143 "Beilstein Registry Number" xref: ChemIDplus:604-33-1 "CAS Registry Number" xref: LIPID MAPS:LMST01020008 "LIPID MAPS instance" xref: PDBeChem:CLL "PDBeChem" is_a: CHEBI:46903 ! cholesteryl octadeca-9,12-dienoate relationship: has_functional_parent CHEBI:17351 ! linoleic acid [Term] id: CHEBI:41512 name: [7-(2-\{4-[(2S)-2-(\{[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl}amino)-3-methoxy-3-oxopropyl]phenyl}ethyl)-1H-indol-3-yl](oxo)acetic acid is_a: CHEBI:24803 ! indole-3-acetic acids is_a: CHEBI:48656 ! N-carbamimidoylpiperidine [Term] id: CHEBI:41527 name: octaethyleneglycol monododecyl ether alt_id: CHEBI:610232 synonym: "3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H58O9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "dodecyloctaethyleneglycol monoether" RELATED [ChemIDplus:] synonym: "InChI=1/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YYELLDKEOUKVIQ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "n-dodecyl octaethylene glycol monoether" RELATED [ChemIDplus:] synonym: "O-DODECANYL OCTAETHYLENE GLYCOL" RELATED [PDBeChem:] synonym: "Octaethyleneglycol monododecyl ether" EXACT [ChemIDplus:] synonym: "Octaethyleneglycol-dodecylmonoether" RELATED [ChemIDplus:] xref: Beilstein:1893466 "Beilstein Registry Number" xref: ChemIDplus:3055-98-9 "CAS Registry Number" xref: PDBeChem:CE1 "PDBeChem" relationship: has_functional_parent CHEBI:44794 ! octaethylene glycol [Term] id: CHEBI:4153 name: D-galactopyranuronic acid def: "A D-galacturonic acid that has formula C6H10O7." [] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galacturonic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-IUYBUXKMDQ" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1427739 "Beilstein Registry Number" xref: CiteXplore:7540499 "PubMed citation" xref: Gmelin:1421108 "Gmelin Registry Number" xref: KEGG COMPOUND:685-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C00333 "KEGG COMPOUND" is_a: CHEBI:18024 ! D-galacturonic acid [Term] id: CHEBI:415381 name: N-(\{4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine alt_id: CHEBI:39489 is_a: CHEBI:27267 ! valine derivative is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38830 ! 1-benzofurans relationship: has_parent_hydride CHEBI:17097 ! biphenyl [Term] id: CHEBI:41539 name: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine alt_id: CHEBI:59538 def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group." [] synonym: "(15Z)-N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}tetracos-15-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H91NO11S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1/f/h49,55H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZQWQNAZXFNSEP-RHNGENAADY" RELATED InChIKey [ChEBI:] xref: CiteXplore:16314439 "PubMed citation" xref: PDB:2AKR "PDB" is_a: CHEBI:18318 ! galactosylceramide sulfate is_a: CHEBI:18390 ! D-galactosyl-N-acylsphingosine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:41541 name: 4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-4-\{[3-(\{2-[(2-hydroxyethyl)disulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate is_a: CHEBI:47784 ! nucleotide conjugate [Term] id: CHEBI:41545 name: N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:48536 ! amidopyrimidine [Term] id: CHEBI:41550 name: fluoroform alt_id: CHEBI:24073 alt_id: CHEBI:41543 def: "A fluoromethane that has formula CHF3." [] synonym: "[H]C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "carbon trifluoride" RELATED [UM-BBD:] synonym: "CHF3" RELATED [IUPAC:] synonym: "CHF3" RELATED FORMULA [ChEBI:] synonym: "fluoroform" EXACT IUPAC_NAME [IUPAC:] synonym: "Freon 23" RELATED [ChemIDplus:] synonym: "Freon F-23" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CHF3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPDWGBQVDMORPB-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "methyl trifluoride" RELATED [NIST Chemistry WebBook:] synonym: "TRIFLUOROMETHANE" RELATED [PDBeChem:] xref: Beilstein:1731035 "Beilstein Registry Number" xref: ChemIDplus:75-46-7 "CAS Registry Number" xref: Gmelin:1543 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-46-7 "CAS Registry Number" xref: PDBeChem:CFT "PDBeChem" xref: UM-BBD:c0802 "UM-BBD compID" is_a: CHEBI:39281 ! fluoromethanes [Term] id: CHEBI:41561 name: N-[(cytosin-1-yl)acetyl]-N-[2-(methylamino)ethyl]glycine is_a: CHEBI:24373 ! glycine derivative relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:415611 name: (1R)-2,2-dimethyl-1-(\{5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl (1S)-1-\{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentylcarbamate alt_id: CHEBI:39882 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38329 ! oxazolidines is_a: CHEBI:46810 ! 1,3,4-oxadiazole [Term] id: CHEBI:41563 name: (1aS,5R,6R,9aR)-6-\{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate is_a: CHEBI:20954 ! D-galactosaminide is_a: CHEBI:39430 ! dioxolane is_a: CHEBI:46830 ! cyclopentacyclononaoxirene is_a: CHEBI:46831 ! naphthoate ester [Term] id: CHEBI:41568 name: (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylacetamide is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48864 ! benzothiadiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:41576 name: 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin def: "A nitrile that has formula C32H34N2O12." [] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin" RELATED [ChemIDplus:] synonym: "3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN" RELATED [PDBeChem:] synonym: "C32H34N2O12" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "Cyanomorpholinoadriamycin" RELATED [ChemIDplus:] synonym: "InChI=1/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15?,18-,20-,22-,27+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIMDLWDNDGKDTJ-QLKYHASDBN" RELATED InChIKey [ChEBI:] xref: Beilstein:6050053 "Beilstein Registry Number" xref: ChemIDplus:88254-07-3 "CAS Registry Number" xref: PDBeChem:CMD "PDBeChem" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38785 ! morpholines relationship: has_functional_parent CHEBI:28748 ! doxorubicin relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:41582 name: D-pipecolic acid alt_id: CHEBI:18704 alt_id: CHEBI:41574 def: "A pipecolic acid that has formula C6H11NO2." [] synonym: "(2R)-piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pipecolic acid" RELATED [ChEBI:] synonym: "(R)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "6-CARBOXYPIPERIDINE" RELATED [PDBeChem:] synonym: "[H][C@@]1(CCCCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXEACLLIILLPRG-SCXRMYBXDC" RELATED InChIKey [ChEBI:] xref: Beilstein:4291592 "Beilstein Registry Number" xref: Beilstein:81094 "Beilstein Registry Number" xref: ChemIDplus:1723-00-8 "CAS Registry Number" xref: PDBeChem:CPI "PDBeChem" is_a: CHEBI:17964 ! pipecolic acid relationship: is_conjugate_base_of CHEBI:18703 ! D-pipecolate relationship: is_enantiomer_of CHEBI:30913 ! L-pipecolic acid [Term] id: CHEBI:41584 name: 6-O-phosphono-beta-D-psicofuranosonic acid is_a: CHEBI:24962 ! ketoaldonic acid phosphate [Term] id: CHEBI:41590 name: N-[(2R,3S)-1-((2S)-2-\{[(cyclopentylamino)carbonyl]amino}-3-methylbutanoyl)-2-(1-formylcyclobutan-1-yl)pyrrolidin-3-yl]cyclopropanecarboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:41593 name: (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol alt_id: CHEBI:401864 def: "A chromanol that has formula C28H31NO4." [] synonym: "(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL" EXACT [PDBeChem:] synonym: "(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}chroman-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H31NO4" RELATED FORMULA [PDBeChem:] synonym: "C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPVKGTWRXBSJKO-LHXLBICKBV" RELATED InChIKey [ChEBI:] xref: PDBeChem:CM4 "PDBeChem" is_a: CHEBI:23229 ! chromanol is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:41595 name: (+)-germacrene A alt_id: CHEBI:36516 alt_id: CHEBI:41594 def: "A germacrene A that has formula C15H24." [] synonym: "(1E,4E)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E,8R)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "GERMACRENE A" RELATED [PDBeChem:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMRKUJJDDKYUHV-DFSVIBJJBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2502352 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103090001 "LIPID MAPS instance" xref: PDBeChem:CRE "PDBeChem" is_a: CHEBI:36517 ! germacrene A relationship: is_enantiomer_of CHEBI:36515 ! (-)-germacrene A [Term] id: CHEBI:41608 name: \{(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl}acetic acid is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:41609 name: carbonate alt_id: CHEBI:29201 alt_id: CHEBI:404305 alt_id: CHEBI:41605 def: "A carbon oxoanion that has formula CO3." [] synonym: "[CO3](2-)" RELATED [IUPAC:] synonym: "[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "carbonate" EXACT [IUPAC:] synonym: "CARBONATE ION" RELATED [PDBeChem:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "CO3(2-)" RELATED [ChEBI:] synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2/fCO3/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVKZGUZCCUSVTD-YBCIBJIYCD" RELATED InChIKey [ChEBI:] synonym: "Karbonat" RELATED [ChEBI:] synonym: "trioxidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3600898 "Beilstein Registry Number" xref: ChemIDplus:3812-32-6 "CAS Registry Number" xref: Gmelin:1559 "Gmelin Registry Number" xref: PDBeChem:CO3 "PDBeChem" is_a: CHEBI:35604 ! carbon oxoanion relationship: is_conjugate_base_of CHEBI:17544 ! hydrogencarbonate [Term] id: CHEBI:41617 name: (S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol def: "A morpholine that has formula C15H23NO3." [] synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" RELATED [PDBeChem:] synonym: "C15H23NO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVMGGHDPXHODHE-AWEZNQCLBG" RELATED InChIKey [ChEBI:] xref: PDBeChem:CMZ "PDBeChem" is_a: CHEBI:38785 ! morpholines relationship: has_functional_parent CHEBI:17824 ! propan-2-ol [Term] id: CHEBI:41636 name: 3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:46908 ! imidazopyridine [Term] id: CHEBI:41643 name: 1,4-bis-[(Z)-2-carboxy-2-methyl-1,3-dioxan-5-yloxycarbonyl]piperazine is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:46922 ! piperazinecarboxylate ester is_a: CHEBI:46927 ! dioxanecarboxylic acid [Term] id: CHEBI:41654 name: N-[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-(\{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)acetyl]-L-leucyl-L-phenylalanine is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:4167 name: D-glucopyranose def: "A D-glucose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose" RELATED [KEGG COMPOUND:] synonym: "Dextrose" RELATED [KEGG COMPOUND:] synonym: "Grape sugar" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-GASJEMHNBW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1281604 "Beilstein Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: Gmelin:83256 "Gmelin Registry Number" xref: KEGG COMPOUND:50-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C00031 "KEGG COMPOUND" is_a: CHEBI:17634 ! D-glucose is_a: CHEBI:37661 ! glucopyranose [Term] id: CHEBI:41674 name: cyclohexane-1,2-dione alt_id: CHEBI:4008 alt_id: CHEBI:41668 alt_id: CHEBI:421123 def: "A cyclohexanedione that has formula C6H8O2." [] synonym: "1,2-cyclohexadione" RELATED [NIST Chemistry WebBook:] synonym: "1,2-cyclohexanedione" RELATED [ChemIDplus:] synonym: "1,2-dioxocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OILAIQUEIWYQPH-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCCC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:507419 "Beilstein Registry Number" xref: ChemIDplus:765-87-7 "CAS Registry Number" xref: Gmelin:533208 "Gmelin Registry Number" xref: KEGG COMPOUND:765-87-7 "CAS Registry Number" xref: KEGG COMPOUND:C06105 "KEGG COMPOUND" xref: NIST Chemistry WebBook:765-87-7 "CAS Registry Number" is_a: CHEBI:23478 ! cyclohexanedione [Term] id: CHEBI:41677 name: 3-(\{[(2S)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alanin[N-(1-cyanocyclopropyl)]amide is_a: CHEBI:18379 ! nitrile is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:41690 name: (Z)-N(6)-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-L-lysine is_a: CHEBI:25095 ! L-lysine derivative is_a: CHEBI:27093 ! tricarboxylic acid is_a: CHEBI:48629 ! iminopiperidine [Term] id: CHEBI:4170 name: D-glucopyranose 6-phosphate def: "A D-glucose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-GJYIKKEDDZ" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Robison ester" RELATED [KEGG COMPOUND:] xref: Beilstein:1649252 "Beilstein Registry Number" xref: ChemIDplus:299-31-0 "CAS Registry Number" xref: KEGG COMPOUND:56-73-5 "CAS Registry Number" xref: KEGG COMPOUND:C00092 "KEGG COMPOUND" is_a: CHEBI:14314 ! D-glucose 6-phosphate relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose [Term] id: CHEBI:41701 name: (2S)-amino[(4R)-2-iminohexahydropyrimidin-4-yl]acetic acid is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:48469 ! pyrimidinimine [Term] id: CHEBI:41707 name: [(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-4-ylmethyl)-5-oxoimidazolidin-1-yl]acetic acid is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:41712 name: 2-hydroperoxycoelenterazine is_a: CHEBI:35924 ! peroxol is_a: CHEBI:37847 ! imidazopyrazine relationship: has_functional_parent CHEBI:2311 ! Oplophorus luciferin [Term] id: CHEBI:417166 name: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile alt_id: CHEBI:43341 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:20706 ! 6-aminopurine is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:41719 name: N-cyclopentyl-N'-1,3-thiazol-2-yloxalamide is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:48248 ! oxamide [Term] id: CHEBI:41728 name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine) is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50459 ! 2,5-diphenylfuran [Term] id: CHEBI:41732 name: 6-aminopyrimidin-2(1H)-one is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:41738 name: 2-hydroxycoelenterazine is_a: CHEBI:37847 ! imidazopyrazine relationship: has_functional_parent CHEBI:2311 ! Oplophorus luciferin [Term] id: CHEBI:4174 name: beta-D-glucosyl-(1->4)-beta-D-mannose def: "A beta-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-beta-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Glucosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-FIYDWFNZBR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:90834 "Beilstein Registry Number" xref: KEGG COMPOUND:C02964 "KEGG COMPOUND" is_a: CHEBI:47931 ! beta-D-glucosyl-(1->4)-D-mannopyranose [Term] id: CHEBI:41749 name: [(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:41759 name: 4-(\{5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:41761 name: 1-(2-deoxy-beta-D-ribofuranosyl)-4-(3-benzamido)phenylimidazole is_a: CHEBI:22702 ! benzamides is_a: CHEBI:47895 ! 1-(2-deoxyribosyl)imidazole [Term] id: CHEBI:41766 name: 1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46869 ! indenopyrazole is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_functional_parent CHEBI:28306 ! semicarbazide [Term] id: CHEBI:41774 name: tamoxifen alt_id: CHEBI:106968 alt_id: CHEBI:41767 alt_id: CHEBI:9396 def: "A tertiary amine that has formula C26H29NO." [] synonym: "(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine" RELATED [ChemIDplus:] synonym: "(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine" RELATED [ChemIDplus:] synonym: "1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene" RELATED [ChemIDplus:] synonym: "1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene" RELATED [ChemIDplus:] synonym: "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Apo-Tamox" RELATED BRAND_NAME [DrugBank:] synonym: "C26H29NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "Crisafeno" RELATED BRAND_NAME [DrugBank:] synonym: "Diemon" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-" RELATED InChI [ChEBI:] synonym: "InChIKey=NKANXQFJJICGDU-QPLCGJKRBF" RELATED InChIKey [ChEBI:] synonym: "tamoxifen" RELATED INN [ChemIDplus:] synonym: "Tamoxifen" EXACT [KEGG COMPOUND:] synonym: "tamoxifene" RELATED INN [ChemIDplus:] synonym: "tamoxifeno" RELATED INN [ChemIDplus:] synonym: "tamoxifenum" RELATED INN [ChemIDplus:] synonym: "trans-Tamoxifen" RELATED [ChemIDplus:] xref: Beilstein:2062020 "Beilstein Registry Number" xref: ChemIDplus:10540-29-1 "CAS Registry Number" xref: DrugBank:DB00675 "DrugBank" xref: KEGG COMPOUND:10540-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C07108 "KEGG COMPOUND" xref: Patent:BE637389 "Patent" xref: Patent:BE678807 "Patent" xref: Patent:US4536516 "Patent" is_a: CHEBI:32876 ! tertiary amine relationship: has_parent_hydride CHEBI:26775 ! stilbene relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50792 ! estrogen receptor antagonist [Term] id: CHEBI:41778 name: CGP-3466 alt_id: CHEBI:35364 alt_id: CHEBI:41775 def: "A dibenzooxepine that has formula C19H17NO." [] synonym: "C19H17NO" RELATED FORMULA [ChEBI:] synonym: "CN(CC#C)CC1=Cc2ccccc2Oc2ccccc12" RELATED SMILES [ChEBI:] synonym: "dibenzo-(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynyl-amine" RELATED [ChEBI:] synonym: "InChI=1/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QLMMOGWZCFQAPU-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE" RELATED [PDBeChem:] synonym: "N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:DB0 "PDBeChem" is_a: CHEBI:38926 ! dibenzooxepine [Term] id: CHEBI:4178 name: D-glucuronic acid synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucuronsaeure" RELATED [ChEBI:] synonym: "D-Glukuronsaeure" RELATED [ChEBI:] synonym: "Glucuronic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:6556-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C00191 "KEGG COMPOUND" is_a: CHEBI:24298 ! glucuronic acid relationship: is_conjugate_acid_of CHEBI:15748 ! D-glucuronate [Term] id: CHEBI:41784 name: (2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:35924 ! peroxol is_a: CHEBI:37847 ! imidazopyrazine [Term] id: CHEBI:417869 name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl}-3-cyano-N-(1-isopropylpiperidin-4-yl)-7-methyl-1H-indole-2-carboxamide alt_id: CHEBI:47486 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46921 ! indolecarboxamide is_a: CHEBI:48613 ! amidopiperidine is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:417886 name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol alt_id: CHEBI:42016 is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:46910 ! furopyrimidine [Term] id: CHEBI:417887 name: D-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine alt_id: CHEBI:42007 is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:46910 ! furopyrimidine [Term] id: CHEBI:41792 name: (2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35924 ! peroxol is_a: CHEBI:37847 ! imidazopyrazine [Term] id: CHEBI:41794 name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine) synonym: "InChI=1/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+" RELATED InChI [ChEBI:] synonym: "InChIKey=YKBBTHHMEIPZMC-PSWAGMNNBK" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1" RELATED SMILES [ChEBI:] is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50459 ! 2,5-diphenylfuran [Term] id: CHEBI:41795 name: (R,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopenta-2,4-dien-1-ylmethanediamine) is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50459 ! 2,5-diphenylfuran [Term] id: CHEBI:417955 name: 1-tert-butyl-3-[2-\{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea alt_id: CHEBI:44969 is_a: CHEBI:38932 ! pyridopyrimidine is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:41802 name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine] is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50459 ! 2,5-diphenylfuran [Term] id: CHEBI:41803 name: 2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide is_a: CHEBI:26151 ! piperidines is_a: CHEBI:46869 ! indenopyrazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:41804 name: (5-pyridin-3-ylfuran-2-yl)methanamine alt_id: CHEBI:399641 def: "A ring assembly that has formula C10H10N2O." [] synonym: "(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE" RELATED [PDBeChem:] synonym: "1-(5-pyridin-3-ylfuran-2-yl)methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LENAVORGWBTPJR-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "NCc1ccc(o1)-c1cccnc1" RELATED SMILES [ChEBI:] xref: Beilstein:9901774 "Beilstein Registry Number" xref: PDBeChem:D3G "PDBeChem" is_a: CHEBI:24129 ! furans is_a: CHEBI:26421 ! pyridines is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:418055 name: 2-\{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol alt_id: CHEBI:44921 is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:46910 ! furopyrimidine [Term] id: CHEBI:418056 name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol alt_id: CHEBI:45039 is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:46910 ! furopyrimidine [Term] id: CHEBI:41808 name: decane alt_id: CHEBI:322269 alt_id: CHEBI:32894 alt_id: CHEBI:41801 def: "A straight-chain alkane with 10 carbon atoms." [] synonym: "C10H22" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]8-CH3" RELATED [IUPAC:] synonym: "decane" EXACT IUPAC_NAME [IUPAC:] synonym: "DECANE" EXACT [PDBeChem:] synonym: "Dekan" RELATED [ChEBI:] synonym: "InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DIOQZVSQGTUSAI-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "n-decane" RELATED [NIST Chemistry WebBook:] synonym: "n-Dekan" RELATED [ChEBI:] xref: ChemIDplus:124-18-5 "CAS Registry Number" xref: ChemIDplus:1696981 "Beilstein Registry Number" xref: Gmelin:67816 "Gmelin Registry Number" xref: NIST Chemistry WebBook:124-18-5 "CAS Registry Number" xref: PDBeChem:D10 "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:41816 name: N-[(4-\{2-[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:41817 name: 5,6-dimethyl-1-(3-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:47917 ! 1-ribosylbenzimidazole [Term] id: CHEBI:41821 name: (2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:35924 ! peroxol is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:37847 ! imidazopyrazine [Term] id: CHEBI:41825 name: N-[(3S,5S)-5-hydroxytetrahydrofuran-3-yl]-N(2)-(phenylcarbamothioyl)-L-leucinamide is_a: CHEBI:25018 ! L-leucine derivative is_a: CHEBI:47018 ! monohydroxytetrahydrofuran is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:41832 name: N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalanin-(N-\{(1S)-3-phenyl-1-[2-(benzenesulfonyl)ethyl]propyl})amide is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:35850 ! sulfone is_a: CHEBI:46919 ! N-carbamoylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:41834 name: L-2,4-diaminobutyric acid residue synonym: "2,4-DIAMINOBUTYRIC ACID" RELATED [PDBeChem:] synonym: "C4H8N2O" RELATED FORMULA [ChEBI:] xref: PDBeChem:DAB "PDBeChem" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:48950 ! L-2,4-diaminobutyric acid [Term] id: CHEBI:41837 name: (4S,5S)-1,2-dithiane-4,5-diol alt_id: CHEBI:32883 alt_id: CHEBI:41830 def: "A trans-1,2-dithiane-4,5-diol that has formula C4H8O2S2." [] synonym: "(4S,5S)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGMOWHXEQDBBV-QWWZWVQMBP" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CSSC[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1280351 "Beilstein Registry Number" xref: PDBeChem:D1D "PDBeChem" is_a: CHEBI:16912 ! trans-1,2-dithiane-4,5-diol relationship: is_enantiomer_of CHEBI:42147 ! (4R,5R)-1,2-dithiane-4,5-diol [Term] id: CHEBI:41839 name: (2R)-3-\{[(4Z)-5,6-diphenyl-6,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-ylidene]amino}propane-1,2-diol is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:41840 name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine) is_a: CHEBI:50460 ! substituted diphenylfuran relationship: has_parent_hydride CHEBI:50459 ! 2,5-diphenylfuran [Term] id: CHEBI:41852 name: 2,3-didehydro-2,3-dideoxyribofuranose 5-phosphate is_a: CHEBI:47920 ! 2,3-dideoxyribose phosphate [Term] id: CHEBI:41857 name: (7S)-2-[(carboxycarbonyl)amino]-7-\{[(1,1-dioxido-1,2-benzothiazol-3-yl)oxy]methyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:48910 ! thienopyran [Term] id: CHEBI:41858 name: dibenzo[b,d]furan-4,6-dicarboxylic acid is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:41865 name: sebacic acid alt_id: CHEBI:41860 alt_id: CHEBI:9071 def: "An alpha,omega-dicarboxylic acid that has formula C10H18O4." [] synonym: "1,10-decanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Decanedioic acid" RELATED [KEGG COMPOUND:] synonym: "decanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMXRPHRNRROMY-KZZMUEETCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Sebacic acid" EXACT [KEGG COMPOUND:] synonym: "SEBACIC ACID" EXACT [PDBeChem:] synonym: "Sebacinsaeure" RELATED [ChEBI:] xref: ChemIDplus:111-20-6 "CAS Registry Number" xref: ChemIDplus:1210591 "Beilstein Registry Number" xref: Gmelin:102423 "Gmelin Registry Number" xref: KEGG COMPOUND:111-20-6 "CAS Registry Number" xref: KEGG COMPOUND:C08277 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170006 "LIPID MAPS instance" xref: NIST Chemistry WebBook:111-20-6 "CAS Registry Number" xref: PDBeChem:DEC "PDBeChem" is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: has_parent_hydride CHEBI:41808 ! decane [Term] id: CHEBI:41867 name: 9-(6-deoxy-beta-D-allofuranosyl)-6-methyl-9H-purine is_a: CHEBI:26394 ! purine nucleoside [Term] id: CHEBI:41879 name: dexamethasone alt_id: CHEBI:101201 alt_id: CHEBI:127673 alt_id: CHEBI:337829 alt_id: CHEBI:41873 alt_id: CHEBI:4461 alt_id: CHEBI:450709 alt_id: CHEBI:559218 alt_id: CHEBI:589074 def: "A fluorinated steroid that has formula C22H29FO5." [] synonym: "1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone" RELATED [NIST Chemistry WebBook:] synonym: "16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol" RELATED [NIST Chemistry WebBook:] synonym: "9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9alpha-Fluoro-16alpha-methylprednisolone" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "C22H29FO5" RELATED FORMULA [KEGG DRUG:] synonym: "Decadron" RELATED [KEGG DRUG:] synonym: "dexametasona" RELATED INN [ChemIDplus:] synonym: "dexamethasone" RELATED INN [ChemIDplus:] synonym: "dexamethasone" RELATED INN [ChEBI:] synonym: "Dexamethasone" EXACT [KEGG DRUG:] synonym: "dexamethasonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UREBDLICKHMUKA-CXSFZGCWBM" RELATED InChIKey [ChEBI:] xref: Beilstein:2066652 "Beilstein Registry Number" xref: ChemIDplus:50-02-2 "CAS Registry Number" xref: DrugBank:DB01234 "DrugBank" xref: KEGG DRUG:D00292 "KEGG DRUG" xref: Patent:DE1113690 "Patent" xref: Patent:GB869511 "Patent" xref: Patent:US3007923 "Patent" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50830 ! fluorinated steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:35705 ! immunosuppressive agent [Term] id: CHEBI:4188 name: D-glycero-D-manno-heptose 1,7-bisphosphate is_a: CHEBI:35157 ! aldoheptose phosphate [Term] id: CHEBI:41888 name: (2S)-7-hydroxyflavanone alt_id: CHEBI:522950 def: "A 7-hydroxyflavanone that has formula C15H12O3." [] synonym: "(2S)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-HYDROXY-2-PHENYL-CHROMAN-4-ONE" RELATED [PDBeChem:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWAJPHCXKPCPQZ-AWEZNQCLBS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:7134185 "Beilstein Registry Number" xref: PDBeChem:DDC "PDBeChem" is_a: CHEBI:34483 ! 7-hydroxyflavanone relationship: has_functional_parent CHEBI:15606 ! (2S)-flavanone relationship: is_enantiomer_of CHEBI:48020 ! (2R)-7-hydroxyflavanone [Term] id: CHEBI:4191 name: D-gulopyranose def: "A D-gulose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-gulo-Hexose" RELATED [KEGG COMPOUND:] synonym: "D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gulose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-CBPJZXOFBH" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907365 "Beilstein Registry Number" xref: Gmelin:1043099 "Gmelin Registry Number" xref: KEGG COMPOUND:4205-23-6 "CAS Registry Number" xref: KEGG COMPOUND:C06465 "KEGG COMPOUND" is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:27611 ! D-gulose is_a: CHEBI:37707 ! gulopyranose [Term] id: CHEBI:41911 name: 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:41917 name: 4-phospho-L-threonic acid def: "A 4-phosphothreonic acid that has formula C4H9O8P." [] synonym: "(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-L-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-ZHSOUUHVDL" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:DER "PDBeChem" is_a: CHEBI:49064 ! 4-phosphothreonic acid relationship: has_functional_parent CHEBI:15908 ! L-threonic acid relationship: is_enantiomer_of CHEBI:49069 ! 4-phospho-D-threonic acid [Term] id: CHEBI:41919 name: 1-O-demethyl-6-deoxydoxorubicin def: "A morpholine that has formula C26H27NO10." [] synonym: "(1S,3S)-3,10,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-DEMETHYL-6-DEOXYDOXORUBICIN" EXACT [PDBeChem:] synonym: "C26H27NO10" RELATED FORMULA [PDBeChem:] synonym: "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ROILTUODAPUWLG-NRFWZUBKBT" RELATED InChIKey [ChEBI:] xref: PDBeChem:DM4 "PDBeChem" is_a: CHEBI:38785 ! morpholines relationship: has_functional_parent CHEBI:28748 ! doxorubicin [Term] id: CHEBI:41921 name: 1H-indene alt_id: CHEBI:33051 alt_id: CHEBI:41918 alt_id: CHEBI:422258 def: "An ortho-fused bicyclic arene that has formula C9H8." [] synonym: "1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YBYIRNPNPLQARY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Inden" RELATED [ChemIDplus:] synonym: "indene" RELATED [NIST Chemistry WebBook:] synonym: "INDENE" RELATED [PDBeChem:] synonym: "indonaphthene" RELATED [ChemIDplus:] xref: Beilstein:635873 "Beilstein Registry Number" xref: ChemIDplus:95-13-6 "CAS Registry Number" xref: Gmelin:27265 "Gmelin Registry Number" xref: NIST Chemistry WebBook:95-13-6 "CAS Registry Number" xref: PDBeChem:DEN "PDBeChem" is_a: CHEBI:35426 ! ortho-fused bicyclic arene is_a: CHEBI:37910 ! indene [Term] id: CHEBI:41922 name: diethylstilbestrol alt_id: CHEBI:100860 alt_id: CHEBI:41920 alt_id: CHEBI:4531 def: "An estrogen that has formula C18H20O2." [] synonym: "(E)-3,4-bis(4-hydroxyphenyl)-3-hexene" RELATED [ChemIDplus:] synonym: "(E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-dihydroxy-alpha,beta-diethylstilbene" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-diethyl-(E)-4,4'-stilbenediol" RELATED [NIST Chemistry WebBook:] synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "diethylstilbestrol" RELATED INN [ChemIDplus:] synonym: "diethylstilbestrol" RELATED INN [ChEBI:] synonym: "Diethylstilbestrol" EXACT [KEGG COMPOUND:] synonym: "diethylstilbestrolum" RELATED INN [ChemIDplus:] synonym: "dietilestilbestrol" RELATED INN [ChemIDplus:] synonym: "Distilbene" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=RGLYKWWBQGJZGM-ISLYRVAYBW" RELATED InChIKey [ChEBI:] synonym: "trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST Chemistry WebBook:] synonym: "trans-Diethylstilbesterol" RELATED [DrugBank:] synonym: "trans-Diethylstilbestrol" RELATED [DrugBank:] synonym: "trans-Diethylstilboesterol" RELATED [DrugBank:] xref: ChemIDplus:2056095 "Beilstein Registry Number" xref: ChemIDplus:56-53-1 "CAS Registry Number" xref: DrugBank:DB00255 "DrugBank" xref: KEGG COMPOUND:56-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C07620 "KEGG COMPOUND" xref: KEGG DRUG:D00577 "KEGG DRUG" xref: NIST Chemistry WebBook:56-53-1 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:50114 ! estrogen relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:41928 name: 3,4-dihydro-5-methylisoquinolinone alt_id: CHEBI:305171 alt_id: CHEBI:33072 alt_id: CHEBI:41924 def: "An isoquinoline that has formula C10H11NO." [] synonym: "3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE" RELATED [PDBeChem:] synonym: "5-methyl-3,4-dihydroisoquinolin-1(2H)-one" RELATED [ChEBI:] synonym: "C10H11NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2C(=O)NCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLLZPXDJYADIEU-WXRBYKJCCG" RELATED InChIKey [ChEBI:] xref: Beilstein:8200799 "Beilstein Registry Number" xref: PDBeChem:DHQ "PDBeChem" is_a: CHEBI:24922 ! isoquinolines [Term] id: CHEBI:41929 name: 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate relationship: is_enantiomer_of CHEBI:15918 ! dCMP [Term] id: CHEBI:41931 name: (2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:41934 name: decamethonium alt_id: CHEBI:303048 alt_id: CHEBI:41930 alt_id: CHEBI:4346 def: "A depolarising muscle relaxant whose structure comprises a decane 1,10-diamine core in which each amino group carries three methyl substituents." [] synonym: "C16H38N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Decamethonium" EXACT [KEGG COMPOUND:] synonym: "DECAMETHONIUM ION" RELATED [PDBeChem:] synonym: "decamethylenebis(trimethylammonium)" RELATED [ChemIDplus:] synonym: "InChI=1/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCUAOILFDZKCO-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium" RELATED [ChemIDplus:] synonym: "N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:156-74-1 "CAS Registry Number" xref: ChemIDplus:1774794 "Beilstein Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:156-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C11733 "KEGG COMPOUND" xref: PDBeChem:DME "PDBeChem" is_a: CHEBI:35267 ! quaternary ammonium ion relationship: has_parent_hydride CHEBI:41808 ! decane [Term] id: CHEBI:41935 name: 2',3'-dideoxyguanylic acid is_a: CHEBI:23625 ! deoxyguanosine phosphate is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:4194 name: D-hexose synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Hexose" EXACT [KEGG COMPOUND:] synonym: "D-hexose" EXACT [UniProt:] synonym: "D-hexoses" RELATED [ChEBI:] xref: KEGG COMPOUND:C00738 "KEGG COMPOUND" is_a: CHEBI:18133 ! hexose [Term] id: CHEBI:41941 name: (3,4-dihydroxyphenyl)acetic acid alt_id: CHEBI:1386 alt_id: CHEBI:351292 alt_id: CHEBI:41936 synonym: "(3,4-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,4-DIHYDROXYPHENYL)ACETIC ACID" RELATED [PDBeChem:] synonym: "3,4-Dihydroxyphenyl acetic acid" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydroxyphenylacetic acid" RELATED [UniProt:] synonym: "3,4-Dihydroxyphenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "dopacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "homoprotocatechuic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CFFZDZCDUFSOFZ-WXRBYKJCCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2211017 "Beilstein Registry Number" xref: ChemIDplus:102-32-9 "CAS Registry Number" xref: Gmelin:874810 "Gmelin Registry Number" xref: KEGG COMPOUND:102-32-9 "CAS Registry Number" xref: KEGG COMPOUND:C01161 "KEGG COMPOUND" xref: NIST Chemistry WebBook:102-32-9 "CAS Registry Number" xref: PDBeChem:DHY "PDBeChem" relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid relationship: is_conjugate_acid_of CHEBI:17612 ! (3,4-dihydroxyphenyl)acetate [Term] id: CHEBI:41945 name: 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine def: "A purine 2'-deoxyribonucleoside 5'-monophosphate that has formula C10H14N5O7P." [] synonym: "2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N5O7P" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1/f/h14,18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LTFMZDNNPPEQNG-WNXQHXJTDO" RELATED InChIKey [ChEBI:] synonym: "L-2'-deoxy-5'-guanylic acid" RELATED [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: Beilstein:1231121 "Beilstein Registry Number" xref: PDBeChem:DFG "PDBeChem" is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate relationship: is_enantiomer_of CHEBI:16192 ! dGMP [Term] id: CHEBI:41948 name: 2-(difluoromethyl)ornithine alt_id: CHEBI:158841 alt_id: CHEBI:41946 alt_id: CHEBI:4761 def: "A fluoroamino acid that has formula C6H12F2N2O2." [] synonym: "2,5-diamino-2-(difluoromethyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(difluoromethyl)ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-difluoromethylornithine" RELATED [ChemIDplus:] synonym: "ALPHA-DIFLUOROMETHYLORNITHINE" RELATED [PDBeChem:] synonym: "C6H12F2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DFMO" RELATED [ChemIDplus:] synonym: "DL-Ornithine, 2-(difluoromethyl)-" RELATED [KEGG COMPOUND:] synonym: "Eflornithine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VLCYCQAOQCDTCN-WXRBYKJCCY" RELATED InChIKey [ChEBI:] synonym: "NCCCC(N)(C(F)F)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2250529 "Beilstein Registry Number" xref: ChemIDplus:67037-37-0 "CAS Registry Number" xref: ChemIDplus:70052-12-9 "CAS Registry Number" xref: KEGG COMPOUND:67037-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C07997 "KEGG COMPOUND" xref: PDBeChem:DMO "PDBeChem" is_a: CHEBI:24068 ! fluoroamino acid relationship: has_functional_parent CHEBI:18257 ! ornithine [Term] id: CHEBI:4195 name: D-hexose 6-phosphate synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-hexose 6-phosphate" EXACT [UniProt:] synonym: "D-Hexose 6-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02965 "KEGG COMPOUND" is_a: CHEBI:15965 ! D-hexose phosphate is_a: CHEBI:47877 ! hexose 6-phosphate relationship: has_functional_parent CHEBI:4194 ! D-hexose [Term] id: CHEBI:41950 name: 3-hydroxy-4-hydroxymethyl-1-(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)pyrrolidinium is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:46777 ! monohydroxypyrrolidine [Term] id: CHEBI:41963 name: (-)-taxifolin alt_id: CHEBI:38242 alt_id: CHEBI:41959 alt_id: CHEBI:448808 def: "A taxifolin that has formula C15H12O7." [] synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE" RELATED [PDBeChem:] synonym: "C15H12O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQWRCVTCMQVQX-CABCVRREBQ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:5450053 "Beilstein Registry Number" xref: Beilstein:5765541 "Beilstein Registry Number" xref: PDBeChem:DH2 "PDBeChem" is_a: CHEBI:38747 ! taxifolin relationship: is_enantiomer_of CHEBI:17948 ! (+)-taxifolin [Term] id: CHEBI:41965 name: (2S)-4'-hydroxyflavanone def: "A 4'-hydroxyflavanone that has formula C15H12O3." [] synonym: "(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" RELATED [PDBeChem:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLHVIYHWWQYJID-HNNXBMFYBB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] xref: Beilstein:1288276 "Beilstein Registry Number" xref: PDBeChem:DFL "PDBeChem" is_a: CHEBI:34361 ! 4'-hydroxyflavanone [Term] id: CHEBI:41971 name: HEXYL 3-DEOXY-ALPHA-L-RIBO-HEXOPYRANOSIDE is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:41973 name: N-\{4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}-3-pyridin-3-ylpropanamide is_a: CHEBI:26421 ! pyridines is_a: CHEBI:48591 ! N-acylpiperidine relationship: has_functional_parent CHEBI:45422 ! propionamide [Term] id: CHEBI:41974 name: H3[(2R)-HP-DO3A] alt_id: CHEBI:37389 alt_id: CHEBI:41969 synonym: "C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1/f/h23,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQUHNCOJRJBMSU-GBIYVTIHDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:37387 ! H3HP-DO3A [Term] id: CHEBI:41977 name: daunorubicin alt_id: CHEBI:105713 alt_id: CHEBI:23560 alt_id: CHEBI:41970 alt_id: CHEBI:431558 alt_id: CHEBI:4330 alt_id: CHEBI:436913 alt_id: CHEBI:457425 alt_id: CHEBI:461504 alt_id: CHEBI:469700 alt_id: CHEBI:604275 def: "An anthracycline that has formula C27H29NO10." [] synonym: "(+)-daunomycin" RELATED [ChemIDplus:] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(8S-cis)-8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione" RELATED [ChemIDplus:] synonym: "acetyladriamycin" RELATED [ChemIDplus:] synonym: "C27H29NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "Daunomycin" RELATED [KEGG COMPOUND:] synonym: "DAUNOMYCIN" RELATED [PDBeChem:] synonym: "daunorubicin" RELATED INN [ChemIDplus:] synonym: "Daunorubicin" EXACT [KEGG COMPOUND:] synonym: "daunorubicinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STQGQHZAVUOBTE-VGBVRHCVBQ" RELATED InChIKey [ChEBI:] synonym: "leukaemomycin C" RELATED [ChemIDplus:] xref: ChemIDplus:1445583 "Beilstein Registry Number" xref: ChemIDplus:20830-81-3 "CAS Registry Number" xref: KEGG COMPOUND:20830-81-3 "CAS Registry Number" xref: KEGG COMPOUND:C01907 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13050002 "LIPID MAPS instance" xref: PDBeChem:DM1 "PDBeChem" is_a: CHEBI:22507 ! aminoglycoside antibiotic is_a: CHEBI:48120 ! anthracycline relationship: has_parent_hydride CHEBI:32600 ! tetracene [Term] id: CHEBI:41981 name: dideuterium oxide alt_id: CHEBI:29373 alt_id: CHEBI:41979 def: "A water that has formula D2O." [] synonym: "((2)H2)water" RELATED [IUPAC:] synonym: "[2H]O[2H]" RELATED SMILES [ChEBI:] synonym: "[OD2]" RELATED [MolBase:] synonym: "D2O" RELATED [IUPAC:] synonym: "D2O" RELATED FORMULA [ChEBI:] synonym: "DEUTERATED WATER" RELATED [PDBeChem:] synonym: "deuterium oxide" RELATED [ChemIDplus:] synonym: "Deuteriumoxid" RELATED [ChEBI:] synonym: "dideuterium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "heavy water" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H2O/h1H2/i/hD2/f/i1D2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLYOFNOQVPJJNP-RARWISOHGE" RELATED InChIKey [ChEBI:] synonym: "schweres Wasser" RELATED [ChEBI:] xref: ChemIDplus:7789-20-0 "CAS Registry Number" xref: Gmelin:97 "Gmelin Registry Number" xref: MolBase:1647 "MolBase" xref: NIST Chemistry WebBook:7789-20-0 "CAS Registry Number" xref: PDBeChem:DOD "PDBeChem" is_a: CHEBI:15377 ! water [Term] id: CHEBI:41982 name: 9-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-6-(phosphonooxy)-9H-purine is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:41983 name: 4'-epidoxorubicinium synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-EPIDOXORUBICIN" RELATED [PDBeChem:] synonym: "C27H30NO11" RELATED FORMULA [Beilstein:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1/fC27H30NO11/h28H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOJJSUZBOXZQNB-HCHUQNLMDW" RELATED InChIKey [ChEBI:] xref: PDBeChem:DM6 "PDBeChem" relationship: has_functional_parent CHEBI:28748 ! doxorubicin relationship: is_conjugate_base_of CHEBI:47898 ! 4'-epidoxorubicin [Term] id: CHEBI:419858 name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one alt_id: CHEBI:43717 is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:38932 ! pyridopyrimidine is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:41987 name: 3-deoxy-3-methyl-beta-D-fructofuranose is_a: CHEBI:24965 ! deoxyketohexose [Term] id: CHEBI:41988 name: 3,4-dihydrozebularine relationship: has_functional_parent CHEBI:46938 ! zebularine [Term] id: CHEBI:41989 name: \{(2S,3S,4S)-2-carboxy-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dienyl]pyrrolidin-3-yl}acetic acid is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:27093 ! tricarboxylic acid is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid [Term] id: CHEBI:41991 name: 1-(2-deoxy-5-O-phosphonoribofuranosyl)-2,4-difluoro-5-methylbenzene is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:35496 ! fluorobenzene [Term] id: CHEBI:41995 name: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid is_a: CHEBI:24628 ! imidazolidine-2,4-dione relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:42 name: (+)-pronuciferine alt_id: CHEBI:499559 def: "An isoquinoline alkaloid that has formula C19H21NO3." [] synonym: "(8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23" RELATED SMILES [ChEBI:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUYQEGNOQLRQAQ-CQSZACIVBN" RELATED InChIKey [ChEBI:] synonym: "Milthanthine" RELATED [ChemIDplus:] synonym: "N,O-Dimethylcrotonosine" RELATED [ChemIDplus:] synonym: "N-Methylstepharine" RELATED [ChemIDplus:] synonym: "Pronuciferin" RELATED [ChemIDplus:] xref: Beilstein:1549705 "Beilstein Registry Number" xref: ChemIDplus:2128-60-1 "CAS Registry Number" xref: KEGG COMPOUND:2128-60-1 "CAS Registry Number" xref: KEGG COMPOUND:C09611 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:420128 name: 5-chlorosalicylic acid def: "A benzoic acid derivative with hydroxy- and chloro substituents at the 2- and 5-positions repectively." [] synonym: "2-Hydroxy-5-chlorobenzoic acid" RELATED [ChemIDplus:] synonym: "5 CSA" RELATED [NIST Chemistry WebBook:] synonym: "5-Chloro-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "5-chloro-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5ClO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NKBASRXWGAGQDP-KZFATGLACL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(Cl)ccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:2046665 "Beilstein Registry Number" xref: ChemIDplus:321-14-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:561203 "Gmelin Registry Number" xref: NIST Chemistry WebBook:321-14-2 "CAS Registry Number" is_a: CHEBI:23134 ! chlorobenzoic acid is_a: CHEBI:24676 ! hydroxybenzoic acids relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:59131 ! 5-chlorosalicylate [Term] id: CHEBI:42017 name: 2,4-dinitrophenol alt_id: CHEBI:110392 alt_id: CHEBI:42013 alt_id: CHEBI:918 def: "Any of the six isomers consisting of phenol where two hydrogen atoms are substituted by nitro groups." [] synonym: "1-hydroxy-2,4-dinitrobenzene" RELATED [ChemIDplus:] synonym: "2,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dinitrophenol" EXACT [KEGG COMPOUND:] synonym: "2,4-DNP" RELATED [NIST Chemistry WebBook:] synonym: "alpha-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H4N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1246142 "Beilstein Registry Number" xref: ChemIDplus:51-28-5 "CAS Registry Number" xref: CiteXplore:15307184 "PubMed citation" xref: Gmelin:103005 "Gmelin Registry Number" xref: KEGG COMPOUND:51-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C02496 "KEGG COMPOUND" xref: NIST Chemistry WebBook:51-28-5 "CAS Registry Number" is_a: CHEBI:39352 ! dinitrophenol [Term] id: CHEBI:42018 name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine-2,6-dicarboxylic acid is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:47810 ! C-glycosylpyridine relationship: has_functional_parent CHEBI:46837 ! dipicolinic acid [Term] id: CHEBI:42023 name: duroquinone alt_id: CHEBI:351256 alt_id: CHEBI:36789 alt_id: CHEBI:42021 synonym: "2,3,5,6-tetramethyl-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetramethyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetramethylbenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetramethylbenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C)C(=O)C(C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "DUROQUINONE" EXACT [PDBeChem:] synonym: "InChI=1/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WAMKWBHYPYBEJY-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "tetramethyl-1,4-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "tetramethyl-p-benzoquinone" RELATED [ChemIDplus:] xref: Beilstein:1909128 "Beilstein Registry Number" xref: ChemIDplus:527-17-3 "CAS Registry Number" xref: Gmelin:279610 "Gmelin Registry Number" xref: NIST Chemistry WebBook:527-17-3 "CAS Registry Number" xref: PDBeChem:DQN "PDBeChem" relationship: has_functional_parent CHEBI:16509 ! 1,4-benzoquinone [Term] id: CHEBI:42024 name: N(6)-dansyl-L-lysine def: "An L-lysine derivative with a dansyl group at the N(6)-position." [] synonym: "C18H25N3O4S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Dansyllysine" RELATED [ChemIDplus:] synonym: "Dns-lysine" RELATED [ChemIDplus:] synonym: "InChI=1/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=VQPRNSWQIAHPMS-ALGICJAMDS" RELATED InChIKey [ChEBI:] synonym: "N(6)-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(epsilon)-Dansyl-L-lysine" RELATED [ChemIDplus:] xref: Beilstein:2786589 "Beilstein Registry Number" xref: ChemIDplus:1101-84-4 "CAS Registry Number" xref: CiteXplore:16019026 "PubMed citation" xref: PDB:1WZ1 "PDB" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:25095 ! L-lysine derivative relationship: has_functional_parent CHEBI:18019 ! L-lysine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42034 name: (S)-2-(4-nitrobenzyl)-DOTA def: "An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position." [] synonym: "(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE" RELATED [PDBeChem:] synonym: "2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H33N5O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1/f/h29,31,33,35H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQWOBSHRAUJBNP-UNUAGFGNDA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:14653738 "PubMed citation" xref: PDB:1NC4 "PDB" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:35742 ! tetracarboxylic acid is_a: CHEBI:52898 ! azamacrocycle relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42037 name: 4'-deoxy-4'-iododoxorubicinium def: "An organoiodine compound that has formula C27H29INO10." [] synonym: "(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-DEOXY-4'-IODODOXORUBICIN" RELATED [PDBeChem:] synonym: "C27H29INO10" RELATED FORMULA [PDBeChem:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1/fC27H29INO10/h29H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDQGEKGUTOTUNV-PMCLIHKIDN" RELATED InChIKey [ChEBI:] xref: PDBeChem:DM7 "PDBeChem" is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:28748 ! doxorubicin relationship: is_conjugate_base_of CHEBI:47897 ! 4'-deoxy-4'-iododoxorubicin [Term] id: CHEBI:42040 name: naphthalene-1,6-diol alt_id: CHEBI:38134 alt_id: CHEBI:42036 alt_id: CHEBI:440702 def: "A naphthalenediol that has formula C10H8O2." [] synonym: "1,6-DIHYDROXY NAPHTHALENE" RELATED [PDBeChem:] synonym: "1,6-dihydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,6-naphthalenediol" RELATED [ChemIDplus:] synonym: "2,5-dihydroxynaphthalene" RELATED [ChemIDplus:] synonym: "2,5-naphthalenediol" RELATED [ChemIDplus:] synonym: "6-hydroxy-1-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "C10H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZZQNEVOYIYFPF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1ccc2c(O)cccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:1939032 "Beilstein Registry Number" xref: ChemIDplus:575-44-0 "CAS Registry Number" xref: Gmelin:563846 "Gmelin Registry Number" xref: NIST Chemistry WebBook:575-44-0 "CAS Registry Number" xref: PDBeChem:DIN "PDBeChem" is_a: CHEBI:38133 ! naphthalenediol [Term] id: CHEBI:420409 name: 5-phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide alt_id: CHEBI:45831 is_a: CHEBI:48865 ! thiadiazolidine relationship: has_functional_parent CHEBI:29368 ! sulfamide [Term] id: CHEBI:420429 name: 5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide alt_id: CHEBI:45928 is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:48865 ! thiadiazolidine relationship: has_functional_parent CHEBI:29368 ! sulfamide [Term] id: CHEBI:42045 name: (3R)-3-butylpiperidine is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:42051 name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:47810 ! C-glycosylpyridine [Term] id: CHEBI:42053 name: nemorubicin def: "An anthracycline antibiotic that has formula C32H37NO13." [] synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranoside" RELATED [ChemIDplus:] synonym: "3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin" RELATED [ChEBI:] synonym: "3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN" RELATED [PDBeChem:] synonym: "C32H37NO13" RELATED FORMULA [ChemIDplus:] synonym: "CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CTMCWCONSULRHO-UHQPFXKFBS" RELATED InChIKey [ChEBI:] synonym: "Methoxymorpholino-doxorubicin" RELATED [ChemIDplus:] synonym: "Methoxymorpholinyl doxorubicin" RELATED [ChEBI:] xref: ChemIDplus:108852-90-0 "CAS Registry Number" xref: PDBeChem:DMM "PDBeChem" is_a: CHEBI:38785 ! morpholines is_a: CHEBI:49322 ! anthracycline antibiotic relationship: has_functional_parent CHEBI:28748 ! doxorubicin [Term] id: CHEBI:42054 name: N4,N4-dimethyl-L-asparagine alt_id: CHEBI:21831 alt_id: CHEBI:42048 is_a: CHEBI:21753 ! N-methyl-L-asparagine [Term] id: CHEBI:42056 name: 2,4-dioxopentanedioic acid alt_id: CHEBI:30925 alt_id: CHEBI:42049 def: "An oxo dicarboxylic acid that has formula C5H4O6." [] synonym: "2,4-DIOXO-PENTANEDIOIC ACID" RELATED [PDBeChem:] synonym: "2,4-dioxoglutaric acid" RELATED [ChEBI:] synonym: "2,4-dioxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVKBBTQJNQDZRU-PSPNOWEWCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:DHD "PDBeChem" is_a: CHEBI:36145 ! oxo dicarboxylic acid [Term] id: CHEBI:42068 name: idarubicin alt_id: CHEBI:258277 alt_id: CHEBI:35758 alt_id: CHEBI:42066 def: "An anthracycline antibiotic that has formula C26H27NO9." [] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI:] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Demethoxydaunomycin" RELATED [ChemIDplus:] synonym: "4-Demethoxydaunorubicin" RELATED [ChemIDplus:] synonym: "5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-" RELATED [ChemIDplus:] synonym: "C26H27NO9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDXDZDZNSLXDNA-TZNDIEGXBV" RELATED InChIKey [ChEBI:] xref: Beilstein:3641270 "Beilstein Registry Number" xref: ChemIDplus:58957-92-9 "CAS Registry Number" is_a: CHEBI:35315 ! deoxy hexoside is_a: CHEBI:49322 ! anthracycline antibiotic relationship: has_parent_hydride CHEBI:32600 ! tetracene [Term] id: CHEBI:42070 name: \{(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yloxy]tetrahydrofuran-2-yl}methyl nonanoate is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:46942 ! oxanes is_a: CHEBI:47019 ! dihydroxytetrahydrofuran is_a: CHEBI:47030 ! tetrahydrofurylmethyl ester [Term] id: CHEBI:4208 name: D-mannopyranose alt_id: CHEBI:546805 def: "A D-mannose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carubinose" RELATED [KEGG COMPOUND:] synonym: "D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-QTVWNMPRBS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Seminose" RELATED [KEGG COMPOUND:] xref: Beilstein:1423215 "Beilstein Registry Number" xref: ChemIDplus:530-26-7 "CAS Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:7540499 "PubMed citation" xref: Gmelin:83255 "Gmelin Registry Number" xref: KEGG COMPOUND:31103-86-3 "CAS Registry Number" xref: KEGG COMPOUND:3458-28-4 "CAS Registry Number" xref: KEGG COMPOUND:C00159 "KEGG COMPOUND" is_a: CHEBI:16024 ! D-mannose is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:37683 ! mannopyranose [Term] id: CHEBI:42085 name: (7R,8S)-7,8-diaminononanoic acid def: "A 7,8-diaminononanoic acid that has formula C9H20N2O2." [] synonym: "(7R,8S)-7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-DIAMINO-NONANOIC ACID" RELATED [PDBeChem:] synonym: "C9H20N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)[C@H](N)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-YYQRENFRDI" RELATED InChIKey [ChEBI:] xref: PDBeChem:DNN "PDBeChem" is_a: CHEBI:2247 ! 7,8-diaminononanoic acid [Term] id: CHEBI:4209 name: D-mannose 1,6-bisphosphate is_a: CHEBI:21060 ! mannose phosphate relationship: has_functional_parent CHEBI:16024 ! D-mannose [Term] id: CHEBI:42090 name: L-threitol def: "The L-enantiomer of threitol." [] synonym: "(2S,3S)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "D-TREITOL" RELATED [PDBeChem:] synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXHWFMMPAWVPI-IMJSIDKUBD" RELATED InChIKey [ChEBI:] synonym: "L-threo-tetritol" RELATED [IUPAC:] synonym: "OC[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1719754 "Beilstein Registry Number" xref: Beilstein:4652748 "Beilstein Registry Number" xref: Beilstein:5725953 "Beilstein Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: Gmelin:1971390 "Gmelin Registry Number" xref: PDBeChem:DTL "PDBeChem" is_a: CHEBI:26981 ! threitol relationship: is_enantiomer_of CHEBI:48300 ! D-threitol [Term] id: CHEBI:42098 name: digoxigenin alt_id: CHEBI:282558 alt_id: CHEBI:38020 alt_id: CHEBI:42096 def: "A 12beta-hydroxy steroid that has formula C23H34O5." [] synonym: "3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C23H34O5" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHIBSTMRCDJXLN-KCZCNTNEBN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1672-46-4 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36847 ! 12beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:42101 name: D-2-aminohexanoic acid alt_id: CHEBI:36406 alt_id: CHEBI:42097 def: "A 2-aminohexanoic acid that has formula C6H13NO2." [] synonym: "(2R)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-(-)-norleucine" RELATED [ChemIDplus:] synonym: "D-NORLEUCINE" RELATED [PDBeChem:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-SCXRMYBXDK" RELATED InChIKey [ChEBI:] xref: Beilstein:1721749 "Beilstein Registry Number" xref: ChemIDplus:327-56-0 "CAS Registry Number" xref: Gmelin:261031 "Gmelin Registry Number" xref: PDBeChem:DNE "PDBeChem" is_a: CHEBI:36405 ! 2-aminohexanoic acid relationship: is_enantiomer_of CHEBI:18347 ! L-2-aminohexanoic acid [Term] id: CHEBI:42106 name: L-1,4-dithiothreitol alt_id: CHEBI:32885 alt_id: CHEBI:42102 def: "A 1,4-dithiothreitol that has formula C4H10O2S2." [] synonym: "(2R,3R)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:] synonym: "(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-DIHYDROXY-1,4-DITHIOBUTANE" RELATED [PDBeChem:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-IMJSIDKUBI" RELATED InChIKey [ChEBI:] synonym: "L-1,4-dithiothreitol" EXACT [ChemIDplus:] synonym: "L-dithiothreitol" RELATED [ChemIDplus:] synonym: "L-DTT" RELATED [ChemIDplus:] synonym: "L-threo-1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "O[C@@H](CS)[C@@H](O)CS" RELATED SMILES [ChEBI:] xref: ChemIDplus:16096-97-2 "CAS Registry Number" xref: ChemIDplus:2036371 "Beilstein Registry Number" xref: Gmelin:2859 "Gmelin Registry Number" xref: PDBeChem:DTT "PDBeChem" is_a: CHEBI:18320 ! 1,4-dithiothreitol relationship: is_enantiomer_of CHEBI:42170 ! D-1,4-dithiothreitol [Term] id: CHEBI:42111 name: (R)-lactic acid alt_id: CHEBI:336686 alt_id: CHEBI:341 alt_id: CHEBI:42105 alt_id: CHEBI:43701 def: "A lactic acid that has formula C3H6O3." [] synonym: "(-)-lactic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-lactic acid" RELATED [ChemIDplus:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-2-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-lactic acid" RELATED [ChemIDplus:] synonym: "D-Lactic acid" RELATED [KEGG COMPOUND:] synonym: "D-Milchsaeure" RELATED [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-FIXCMCSDDF" RELATED InChIKey [ChEBI:] synonym: "LACTIC ACID" RELATED [PDBeChem:] xref: Beilstein:1720252 "Beilstein Registry Number" xref: ChemIDplus:10326-41-7 "CAS Registry Number" xref: Gmelin:362718 "Gmelin Registry Number" xref: KEGG COMPOUND:10326-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C00256 "KEGG COMPOUND" xref: PDBeChem:LAC "PDBeChem" is_a: CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:16004 ! (R)-lactate relationship: is_enantiomer_of CHEBI:422 ! (S)-lactic acid [Term] id: CHEBI:42112 name: 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that has formula C10H15N2O8P." [] synonym: "1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H15N2O8P" RELATED FORMULA [PDBeChem:] synonym: "Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1/f/h11,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYOZYWVXFNDGLU-CTGVDZIPDE" RELATED InChIKey [ChEBI:] synonym: "L-5'-thymidylic acid" RELATED [ChEBI:] xref: Beilstein:764603 "Beilstein Registry Number" xref: PDBeChem:DRT "PDBeChem" is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate relationship: is_enantiomer_of CHEBI:17013 ! dTMP [Term] id: CHEBI:42121 name: dipyrromethane cofactor alt_id: CHEBI:30410 alt_id: CHEBI:42120 synonym: "3,8-bis(2-carboxyethyl)-2,7-bis(carboxymethyl)-1-methyldipyrromethane" RELATED [COMe:] synonym: "3,8-bis(carboxymethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8-bis(carboxymethyl)-9-methyldipyrromethane-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "C20H24N2O8" RELATED FORMULA [PDBeChem:] synonym: "Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "dipyrromethane" RELATED [UniProt:] synonym: "DIPYRROMETHANE COFACTOR" EXACT [PDBeChem:] synonym: "InChI=1/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/f/h23,25,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=LCAXMKQKEYTFDM-QMOLGJLJCE" RELATED InChIKey [ChEBI:] xref: COMe:MOL000167 "COMe" xref: PDBeChem:DPM "PDBeChem" relationship: has_parent_hydride CHEBI:36319 ! dipyrromethane relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:42122 name: (S)-2-\{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA def: "An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position." [] synonym: "(S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE" RELATED [PDBeChem:] synonym: "2,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H41N5O10S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1/f/h28,35,37,39,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMSNEOWGSKSXKR-OZRFLLEEDT" RELATED InChIKey [ChEBI:] synonym: "OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:9604585 "Beilstein Registry Number" xref: CiteXplore:14653738 "PubMed citation" xref: PDB:1NC2 "PDB" is_a: CHEBI:35742 ! tetracarboxylic acid is_a: CHEBI:52898 ! azamacrocycle relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42132 name: (4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid is_a: CHEBI:26447 ! pyrimidinemonocarboxylic acid relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:42141 name: beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:42147 name: (4R,5R)-1,2-dithiane-4,5-diol alt_id: CHEBI:32884 alt_id: CHEBI:42144 def: "A trans-1,2-dithiane-4,5-diol that has formula C4H8O2S2." [] synonym: "(4R,5R)-1,2-dithiane-4,5-diol" EXACT [IUPAC:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "DITHIANE DIOL" RELATED [PDBeChem:] synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGMOWHXEQDBBV-IMJSIDKUBD" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CSSC[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5726667 "Beilstein Registry Number" xref: PDBeChem:DTD "PDBeChem" is_a: CHEBI:16912 ! trans-1,2-dithiane-4,5-diol relationship: is_enantiomer_of CHEBI:41837 ! (4S,5S)-1,2-dithiane-4,5-diol [Term] id: CHEBI:42150 name: ethyl oxo(piperidin-1-yl)acetate is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:42155 name: 3-amino-L-alanine residue synonym: "C3H6N2O" RELATED FORMULA [ChEBI:] synonym: "DIAMMINOPROPANOIC ACID" RELATED [PDBeChem:] xref: PDBeChem:DPP "PDBeChem" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:16303 ! 3-amino-L-alanine [Term] id: CHEBI:42160 name: dithionite(2-) alt_id: CHEBI:29206 alt_id: CHEBI:42154 def: "A sulfur oxide that has formula O4S2." [] synonym: "2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)S([O-])=O" RELATED SMILES [ChEBI:] synonym: "[O2SSO2](2-)" RELATED [IUPAC:] synonym: "[S2O4](2-)" RELATED [IUPAC:] synonym: "bis(dioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dithionit" RELATED [ChEBI:] synonym: "DITHIONITE" RELATED [PDBeChem:] synonym: "dithionite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2/fO4S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWZHXKQBITJKP-WRHZWFBGCY" RELATED InChIKey [ChEBI:] synonym: "O4S2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14844-07-6 "CAS Registry Number" xref: Gmelin:2516 "Gmelin Registry Number" xref: PDBeChem:DTN "PDBeChem" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide relationship: is_conjugate_base_of CHEBI:33487 ! dithionite(1-) [Term] id: CHEBI:421640 name: \{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid alt_id: CHEBI:40002 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:46867 ! indolyl carboxylic acid [Term] id: CHEBI:42170 name: D-1,4-dithiothreitol alt_id: CHEBI:32886 alt_id: CHEBI:42166 def: "A 1,4-dithiothreitol that has formula C4H10O2S2." [] synonym: "(2S,3S)-1,4-dimercaptobutane-2,3-diol" RELATED [PDBeChem:] synonym: "(2S,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "D-DTT" RELATED [ChEBI:] synonym: "D-threo-1,4-dimercapto-2,3-butanediol" RELATED [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHJLVAABSRFDPM-QWWZWVQMBU" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CS)[C@H](O)CS" RELATED SMILES [ChEBI:] xref: Beilstein:1847519 "Beilstein Registry Number" xref: PDBeChem:DTV "PDBeChem" is_a: CHEBI:18320 ! 1,4-dithiothreitol relationship: is_enantiomer_of CHEBI:42106 ! L-1,4-dithiothreitol [Term] id: CHEBI:42173 name: 3H-imidazo[2,1-i]purine alt_id: CHEBI:36689 alt_id: CHEBI:42167 def: "An imidazo[2,1-i]purine that has formula C7H5N5." [] synonym: "3H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cn2cnc3[nH]cnc3c2n1" RELATED SMILES [ChEBI:] synonym: "C7H5N5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGVOXGPIHFKUGM-KZFATGLACW" RELATED InChIKey [ChEBI:] xref: Beilstein:1107778 "Beilstein Registry Number" is_a: CHEBI:36690 ! imidazo[2,1-i]purine relationship: is_tautomer_of CHEBI:29146 ! 1H-imidazo[2,1-i]purine [Term] id: CHEBI:42176 name: 2',3'-dideoxycytidine 5'-monophosphate is_a: CHEBI:23621 ! deoxycytidine phosphate is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:42184 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:39202 ! imidazopurine [Term] id: CHEBI:421840 name: O-methylsalicylic acid def: "The methyl ether of salicylic acid." [] synonym: "2-Anisic acid" RELATED [ChemIDplus:] synonym: "2-Methoxy-benzoic acid" RELATED [ChEMBL:] synonym: "2-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ILUJQPXNXACGAN-BGGKNDAXCU" RELATED InChIKey [ChEBI:] synonym: "o-anisic acid" RELATED [ChEBI:] synonym: "o-Methoxybenzoic acid" RELATED [ChemIDplus:] synonym: "ortho-methoxybenzoic acid" RELATED [ChEBI:] synonym: "Salicylic acid methyl ether" RELATED [ChemIDplus:] xref: Beilstein:509929 "Beilstein Registry Number" xref: ChemIDplus:579-75-9 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:3425858 "PubMed citation" xref: NIST Chemistry WebBook:579-75-9 "CAS Registry Number" is_a: CHEBI:25238 ! methoxybenzoic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: is_conjugate_acid_of CHEBI:59128 ! O-methylsalicylate [Term] id: CHEBI:42191 name: ethylenediaminetetraacetic acid alt_id: CHEBI:165917 alt_id: CHEBI:42189 alt_id: CHEBI:4735 def: "An ethylenediamine derivative that has formula C10H16N2O8." [] synonym: "(ethane-1,2-diyldinitrilo)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide edetique" RELATED INN [ChemIDplus:] synonym: "Acide ethylenediaminetetracetique" RELATED [ChemIDplus:] synonym: "acido edetico" RELATED INN [ChemIDplus:] synonym: "acidum edeticum" RELATED INN [ChemIDplus:] synonym: "C10H16N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "edetic acid" RELATED INN [ChemIDplus:] synonym: "Edetic acid" RELATED [KEGG COMPOUND:] synonym: "EDTA" RELATED [KEGG COMPOUND:] synonym: "Ethylenediaminetetraacetic acid" EXACT [KEGG COMPOUND:] synonym: "ethylenediaminetetraacetic acid" EXACT [IUPAC:] synonym: "H4edta" RELATED [IUPAC:] synonym: "InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCXVZYZYPLLWCC-RCPNDDNVCP" RELATED InChIKey [ChEBI:] synonym: "N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID" RELATED [PDBeChem:] xref: Beilstein:1716295 "Beilstein Registry Number" xref: ChemIDplus:60-00-4 "CAS Registry Number" xref: DrugBank:DB00974 "DrugBank" xref: KEGG COMPOUND:60-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C00284 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-00-4 "CAS Registry Number" xref: PDBeChem:EDT "PDBeChem" is_a: CHEBI:31577 ! ethylenediamine derivatives is_a: CHEBI:35742 ! tetracarboxylic acid relationship: has_role CHEBI:38161 ! chelator relationship: has_role CHEBI:50247 ! antidote relationship: has_role CHEBI:50249 ! anticoagulant [Term] id: CHEBI:42198 name: 1-\{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl}thymine is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:422 name: (S)-lactic acid alt_id: CHEBI:251281 def: "A lactic acid that has formula C3H6O3." [] synonym: "(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVTAAEKCZFNVCJ-SNQCPAJUDF" RELATED InChIKey [ChEBI:] synonym: "L-(+)-alpha-hydroxypropionic acid" RELATED [ChemIDplus:] synonym: "L-(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Lactic acid" RELATED [KEGG COMPOUND:] synonym: "L-Milchsaeure" RELATED [ChEBI:] xref: Beilstein:1720251 "Beilstein Registry Number" xref: ChemIDplus:79-33-4 "CAS Registry Number" xref: Gmelin:362717 "Gmelin Registry Number" xref: KEGG COMPOUND:79-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C00186 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-33-4 "CAS Registry Number" is_a: CHEBI:28358 ! lactic acid relationship: is_conjugate_acid_of CHEBI:16651 ! (S)-lactate relationship: is_enantiomer_of CHEBI:42111 ! (R)-lactic acid [Term] id: CHEBI:42202 name: daidzein 7-O-beta-D-glucoside alt_id: CHEBI:42197 alt_id: CHEBI:4307 alt_id: CHEBI:545821 alt_id: CHEBI:590565 alt_id: CHEBI:604130 def: "A beta-D-glucoside that has formula C21H20O9." [] synonym: "7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "DAIDZIN" RELATED [PDBeChem:] synonym: "Daidzin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYQZWONCHDNPDP-QNDFHXLGBS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:59741 "Beilstein Registry Number" xref: ChemIDplus:552-66-9 "CAS Registry Number" xref: KEGG COMPOUND:552-66-9 "CAS Registry Number" xref: KEGG COMPOUND:C10216 "KEGG COMPOUND" xref: PDBeChem:DZN "PDBeChem" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:28197 ! daidzein [Term] id: CHEBI:42208 name: (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one is_a: CHEBI:24789 ! indanones is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:42217 name: (2R,3Z)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}-2-hydroxy-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:42219 name: digitoxigenin alt_id: CHEBI:38073 alt_id: CHEBI:42214 alt_id: CHEBI:482846 alt_id: CHEBI:562627 def: "A 5beta-cardenolide having hydroxy substituents at the 3beta- and 14beta-positions." [] synonym: "3beta,14-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C23H34O4" RELATED FORMULA [ChEBI:] synonym: "Cerberigenin" RELATED [ChemIDplus:] synonym: "Echujetin" RELATED [ChemIDplus:] synonym: "Evonogenin" RELATED [ChemIDplus:] synonym: "InChI=1/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZTUSOXSLKTKJQ-CESUGQOBBG" RELATED InChIKey [ChEBI:] synonym: "Thevetigenin" RELATED [ChemIDplus:] xref: Beilstein:95448 "Beilstein Registry Number" xref: ChemIDplus:143-62-4 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: LIPID MAPS:LMST01120001 "LIPID MAPS instance" xref: PDBeChem:DTX "PDBeChem" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:4222 name: D-pantetheine 4'-phosphate is_a: CHEBI:16858 ! pantetheine 4'-phosphate [Term] id: CHEBI:42223 name: emodin alt_id: CHEBI:161174 alt_id: CHEBI:42221 alt_id: CHEBI:4782 def: "A hydroxyanthraquinone that has formula C15H10O5." [] synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone" RELATED [ChemIDplus:] synonym: "1,3,8-trihydroxy-6-methylanthra-9,10-quinone" EXACT IUPAC_NAME [IUPAC:] synonym: "3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE" RELATED [PDBeChem:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "Emodin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHMXXJGYXNZAPX-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Schuttgelb" RELATED [ChemIDplus:] xref: ChemIDplus:1888141 "Beilstein Registry Number" xref: ChemIDplus:518-82-1 "CAS Registry Number" xref: KEGG COMPOUND:518-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C10343 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13040008 "LIPID MAPS instance" xref: PDBeChem:EMO "PDBeChem" is_a: CHEBI:37485 ! hydroxyanthraquinones [Term] id: CHEBI:42229 name: (3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one def: "A pyrrolidinone that has formula C8H16N2O2." [] synonym: "(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE" EXACT [PDBeChem:] synonym: "(3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O2" RELATED FORMULA [PDBeChem:] synonym: "CC(O)[C@@H](N)C[C@@H]1CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5?,6-,7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMPAAAEMQSIAK-NJXORXAPDC" RELATED InChIKey [ChEBI:] xref: PDBeChem:ECQ "PDBeChem" is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:42241 name: ethoxy group synonym: "C2H5O" RELATED FORMULA [ChEBI:] synonym: "CH3-CH2-O-" RELATED [IUPAC:] synonym: "ethoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHYLOXY GROUP" RELATED [PDBeChem:] xref: PDBeChem:EOX "PDBeChem" is_a: CHEBI:22338 ! alkyloxy group relationship: is_substituent_group_from CHEBI:16236 ! ethanol [Term] id: CHEBI:42248 name: (\{[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy}methyl)phosphonic acid relationship: has_functional_parent CHEBI:17568 ! uracil relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:42255 name: (-)-epigallocatechin alt_id: CHEBI:168102 alt_id: CHEBI:31029 alt_id: CHEBI:42251 def: "A catechin derivative having (2R,3R)-configuration." [] synonym: "(-)-3,3',4',5,5',7-Flavanhexol" RELATED [ChemIDplus:] synonym: "(-)-Epigallocatechin" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Epigallocatechol" RELATED [ChemIDplus:] synonym: "InChI=1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMOCLSLCDHWDHP-IUODEOHRBN" RELATED InChIKey [ChEBI:] synonym: "L-Epigallocatechin" RELATED [ChemIDplus:] synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:3655868 "Beilstein Registry Number" xref: ChemIDplus:970-74-1 "CAS Registry Number" xref: KEGG COMPOUND:970-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C12136 "KEGG COMPOUND" xref: LIPID MAPS:LMPK12020004 "LIPID MAPS instance" is_a: CHEBI:23053 ! catechin [Term] id: CHEBI:42259 name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:46766 ! N-acylpyrrolidine relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:42261 name: 2'-O-[2-(1H-imidazol-1-yl)ethyl]-5-methyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:42263 name: 1,2-dimethoxyethane def: "A diether that has formula C4H10O2." [] synonym: "1,2-Dimethoxyethan" RELATED [ChEBI:] synonym: "1,2-dimethoxyethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-DIMETHOXYETHANE" EXACT [PDBeChem:] synonym: "2,5-dioxahexane" RELATED [ChemIDplus:] synonym: "alpha,beta-dimethoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CH3OCH2CH2OCH3" RELATED [NIST Chemistry WebBook:] synonym: "COCCOC" RELATED SMILES [ChEBI:] synonym: "Dimethyl Cellosolve" RELATED [ChemIDplus:] synonym: "dme" RELATED [IUPAC:] synonym: "DME" RELATED [NIST Chemistry WebBook:] synonym: "Egdme" RELATED [ChemIDplus:] synonym: "ethylene glycol dimethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Ethylenglycoldimethylether" RELATED [ChEBI:] synonym: "Ethylenglykoldimethylether" RELATED [ChEBI:] synonym: "glyme" RELATED [ChemIDplus:] synonym: "InChI=1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTHFKEDIFFGKHM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "monoglyme" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:110-71-4 "CAS Registry Number" xref: ChemIDplus:1209237 "Beilstein Registry Number" xref: Gmelin:1801 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-71-4 "CAS Registry Number" xref: PDBeChem:DXE "PDBeChem" is_a: CHEBI:46786 ! diether relationship: has_role CHEBI:48355 ! non-polar solvent [Term] id: CHEBI:42265 name: epoxomicin is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:42266 name: ethane alt_id: CHEBI:23975 alt_id: CHEBI:322053 alt_id: CHEBI:42260 def: "An alkane that has formula C2H6." [] synonym: "Aethan" RELATED [ChEBI:] synonym: "bimethyl" RELATED [NIST Chemistry WebBook:] synonym: "C2H6" RELATED [ChEBI:] synonym: "C2H6" RELATED FORMULA [ChEBI:] synonym: "CC" RELATED SMILES [ChEBI:] synonym: "CH3-CH3" RELATED [IUPAC:] synonym: "dimethyl" RELATED [NIST Chemistry WebBook:] synonym: "Ethan" RELATED [ChEBI:] synonym: "ETHANE" EXACT [PDBeChem:] synonym: "ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl hydride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H6/c1-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OTMSDBZUPAUEDD-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "methylmethane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1730716 "Beilstein Registry Number" xref: ChemIDplus:74-84-0 "CAS Registry Number" xref: Gmelin:212 "Gmelin Registry Number" xref: NIST Chemistry WebBook:74-84-0 "CAS Registry Number" xref: PDBeChem:EHN "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:42273 name: 5-deazafolic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:42280 name: (4R,5S)-dethiobiotin alt_id: CHEBI:36990 alt_id: CHEBI:42279 def: "A dethiobiotin that has formula C10H18N2O3." [] synonym: "(+)-dethiobiotin" RELATED [ChemIDplus:] synonym: "(4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" RELATED [ChemIDplus:] synonym: "(4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" RELATED [ChemIDplus:] synonym: "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "d-dethiobiotin" RELATED [ChemIDplus:] synonym: "desthiobiotin" RELATED [ChemIDplus:] synonym: "InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUTOLBMXDDTRRT-RQTZSDEGDO" RELATED InChIKey [ChEBI:] xref: Beilstein:84958 "Beilstein Registry Number" xref: ChemIDplus:533-48-2 "CAS Registry Number" is_a: CHEBI:16691 ! dethiobiotin relationship: is_enantiomer_of CHEBI:37000 ! (4S,5R)-dethiobiotin [Term] id: CHEBI:42284 name: 2'-deoxy-1-ethylxanthosine 5'-(dihydrogen phosphate) is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:48136 ! xanthosines [Term] id: CHEBI:42287 name: 3,4-dimethyl-1,3-thiazolium is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:42298 name: HEPPS alt_id: CHEBI:32950 alt_id: CHEBI:42291 def: "A N-(sulfoalkyl)piperazine that has formula C9H20N2O4S." [] synonym: "3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid" RELATED [ChemIDplus:] synonym: "C9H20N2O4S" RELATED FORMULA [ChEBI:] synonym: "EPPS" RELATED [ChemIDplus:] synonym: "Hepps" EXACT [ChemIDplus:] synonym: "InChI=1/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OWXMKDGYPWMGEB-NDKGDYFDCC" RELATED InChIKey [ChEBI:] synonym: "OCCN1CCN(CCCS(O)(=O)=O)CC1" RELATED SMILES [ChEBI:] xref: ChemIDplus:16052-06-5 "CAS Registry Number" xref: ChemIDplus:3957385 "Beilstein Registry Number" xref: Gmelin:1787069 "Gmelin Registry Number" xref: PDBeChem:EP1 "PDBeChem" is_a: CHEBI:46851 ! N-(2-hydroxyethyl)piperazine is_a: CHEBI:46852 ! N-(sulfoalkyl)piperazine [Term] id: CHEBI:42306 name: 5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48902 ! 1,2-thiazole [Term] id: CHEBI:42308 name: 2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine is_a: CHEBI:23641 ! deoxyuridine phosphate is_a: CHEBI:27577 ! phosphoramidate ester is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:42309 name: equilin alt_id: CHEBI:255859 alt_id: CHEBI:34740 alt_id: CHEBI:42304 def: "A 3-hydroxy steroid that has formula C18H20O2." [] synonym: "1,3,5,7-Estratetraen-3-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxyestra-1,3,5(10),7-tetraen-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Dehydroestrone" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])C1=CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroequilenin" RELATED [ChemIDplus:] synonym: "EQUILIN" EXACT [PDBeChem:] synonym: "Equilin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKRLQDKEXYKHJB-HFTRVMKXBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2624302 "Beilstein Registry Number" xref: ChemIDplus:474-86-2 "CAS Registry Number" xref: KEGG COMPOUND:474-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C14392 "KEGG COMPOUND" xref: KEGG DRUG:D04041 "KEGG DRUG" xref: LIPID MAPS:LMST02010026 "LIPID MAPS instance" xref: NIST Chemistry WebBook:474-86-2 "CAS Registry Number" xref: PDBeChem:EQI "PDBeChem" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:36834 ! 3-hydroxy steroid relationship: has_parent_hydride CHEBI:23966 ! estrane [Term] id: CHEBI:42316 name: 3-ethyl-2-[(2Z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazino]-6-sulfo-3H-1,3-benzothiazol-1-ium is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:42319 name: 17beta-estradiol 6-O-(carboxymethyl)oxime def: "A derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position." [] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C\\C(=N/OCC(O)=O)c1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C20H25NO5" RELATED FORMULA [ChEBI:] synonym: "Estradiol-6-(O-carboxymethyl)oxime" RELATED [ChemIDplus:] synonym: "Estradiol-6-cmo" RELATED [ChemIDplus:] synonym: "InChI=1/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWARIMYXKAIIGO-PGZFVGJKDX" RELATED InChIKey [ChEBI:] synonym: "{[(3,17beta-dihydroxyestra-1(10),2,4-trien-6-ylidene)amino]oxy}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2339969 "Beilstein Registry Number" xref: ChemIDplus:35048-47-6 "CAS Registry Number" xref: CiteXplore:11812141 "PubMed citation" xref: PDB:1JNH "PDB" is_a: CHEBI:24983 ! ketoxime relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42320 name: beta-D-fructopyranose 1-phosphate alt_id: CHEBI:37732 alt_id: CHEBI:42314 def: "A D-fructopyranose 1-phosphate that has formula C6H13O9P." [] synonym: "1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE" RELATED [PDBeChem:] synonym: "1-O-phosphono-beta-D-fructopyranose" RELATED [IUPAC:] synonym: "beta-D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXRNACQBNUPKDX-ROOSZTBWDT" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2469539 "Beilstein Registry Number" xref: PDBeChem:F1P "PDBeChem" is_a: CHEBI:37516 ! D-fructopyranose 1-phosphate relationship: has_functional_parent CHEBI:41005 ! beta-D-fructopyranose [Term] id: CHEBI:423258 name: 3-fluoro-N-(1H-indol-5-yl)-5-morpholin-4-ylbenzamide alt_id: CHEBI:43677 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24828 ! indoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:42330 name: 2,2,2-trifluoroethanol alt_id: CHEBI:290957 alt_id: CHEBI:30090 alt_id: CHEBI:42324 def: "A fluoroalcohol that has formula C2H3F3O." [] synonym: "2,2,2-trifluoroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,2-trifluoroethyl alcohol" RELATED [ChemIDplus:] synonym: "beta,beta,beta-trifluoroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C2H3F3O" RELATED FORMULA [ChEBI:] synonym: "CF3CH2OH" RELATED [ChEBI:] synonym: "InChI=1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHQDFWAXVIIEBN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "OCC(F)(F)F" RELATED SMILES [ChEBI:] synonym: "TFE" RELATED [ChemIDplus:] synonym: "TRIFLUOROETHANOL" RELATED [PDBeChem:] xref: ChemIDplus:1733203 "Beilstein Registry Number" xref: ChemIDplus:75-89-8 "CAS Registry Number" xref: Gmelin:2532 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-89-8 "CAS Registry Number" xref: PDBeChem:ETF "PDBeChem" is_a: CHEBI:47852 ! fluoroalcohol relationship: has_functional_parent CHEBI:16236 ! ethanol [Term] id: CHEBI:42334 name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid alt_id: CHEBI:32949 alt_id: CHEBI:42332 def: "A Good's buffer substance, pKa = 7.55 at 20 degreeC." [] synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid" RELATED [ChemIDplus:] synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "Hepes" RELATED [ChemIDplus:] synonym: "InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKMHFZQWWAIEOD-XWKXFZRBCU" RELATED InChIKey [ChEBI:] synonym: "OCCN1CCN(CC1)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:883043 "Beilstein Registry Number" xref: ChemIDplus:7365-45-9 "CAS Registry Number" xref: PDBeChem:EPE "PDBeChem" is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:46756 ! HEPES relationship: is_conjugate_acid_of CHEBI:46757 ! 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate relationship: is_tautomer_of CHEBI:46755 ! 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate [Term] id: CHEBI:423351 name: 2-amino-6-chloropyrazine alt_id: CHEBI:47320 is_a: CHEBI:22646 ! arylamine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:423428 name: 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide alt_id: CHEBI:46552 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24828 ! indoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:4235 name: D-ribose 1-diphosphate def: "A ribose diphosphate that has formula C5H12O11P2." [] synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:] synonym: "D-Ribose 1-diphosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5?/m1/s1/f/h9-10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFCVBEAOTXDWNE-YMLDEUGIDR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06248 "KEGG COMPOUND" is_a: CHEBI:21080 ! ribose diphosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:42351 name: 1,2-dideoxy-[5-([9-hydroxyaflatoxin(B2)-8-yl]formylamino)isocytosin-6-ylamino]ribofuranose 5-monophosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:47894 ! 1,2-dideoxyribose phosphate relationship: has_functional_parent CHEBI:48209 ! aflatoxin B2 relationship: has_functional_parent CHEBI:55502 ! 2-amino-4-hydroxypyrimidine [Term] id: CHEBI:42355 name: erythromycin A alt_id: CHEBI:112506 alt_id: CHEBI:169865 alt_id: CHEBI:23950 alt_id: CHEBI:28672 alt_id: CHEBI:42352 alt_id: CHEBI:442147 alt_id: CHEBI:468064 alt_id: CHEBI:468571 alt_id: CHEBI:472444 alt_id: CHEBI:4841 alt_id: CHEBI:4843 alt_id: CHEBI:529980 alt_id: CHEBI:533743 alt_id: CHEBI:553910 def: "An erythromycin that has formula C36H65NO13." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC:] synonym: "3''-O-demethylerythromycin" RELATED [ChemIDplus:] synonym: "Abomacetin" RELATED [KEGG COMPOUND:] synonym: "C36H65NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "C37H67NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "C37H67NO13" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "eritromicina" RELATED INN [ChemIDplus:] synonym: "erythromycin" RELATED INN [ChemIDplus:] synonym: "Erythromycin" RELATED [KEGG COMPOUND:] synonym: "ERYTHROMYCIN A" EXACT [PDBeChem:] synonym: "Erythromycin A" EXACT [KEGG COMPOUND:] synonym: "Erythromycin C" RELATED [KEGG COMPOUND:] synonym: "erythromycine" RELATED INN [ChemIDplus:] synonym: "erythromycinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULGZDMOVFRHVEP-RWJQBGPGBH" RELATED InChIKey [ChEBI:] xref: Beilstein:75000 "Beilstein Registry Number" xref: Beilstein:75279 "Beilstein Registry Number" xref: ChemIDplus:114-07-8 "CAS Registry Number" xref: ChemIDplus:1675-02-1 "CAS Registry Number" xref: DrugBank:DB00199 "DrugBank" xref: KEGG COMPOUND:114-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C01912 "KEGG COMPOUND" xref: KEGG COMPOUND:C06616 "KEGG COMPOUND" xref: KEGG DRUG:D00140 "KEGG DRUG" xref: LIPID MAPS:LMPK04000006 "LIPID MAPS instance" xref: Patent:US2823203 "Patent" xref: PDBeChem:ERY "PDBeChem" is_a: CHEBI:48923 ! erythromycin relationship: has_functional_parent CHEBI:48848 ! erythronolide A [Term] id: CHEBI:423598 name: 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide alt_id: CHEBI:43765 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24828 ! indoles is_a: CHEBI:26421 ! pyridines is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:42362 name: (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene alt_id: CHEBI:36533 alt_id: CHEBI:42360 def: "A 2,6,10-trimethyldodeca-2,6,10-triene that has formula C15H26." [] synonym: "(6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE" EXACT [PDBeChem:] synonym: "(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=JXBSHSBNOVLGHF-BUJBXKITBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1748256 "Beilstein Registry Number" xref: Beilstein:1816343 "Beilstein Registry Number" xref: PDBeChem:FAR "PDBeChem" is_a: CHEBI:36534 ! 2,6,10-trimethyldodeca-2,6,10-triene [Term] id: CHEBI:42367 name: ethyl (2E,4S)-4-[((2R)-2-\{[N-(tert-butoxycarbonyl)-L-valyl]amino}-2-phenylethanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is_a: CHEBI:27267 ! valine derivative is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:35939 ! pent-2-enoic acid [Term] id: CHEBI:42390 name: 3-\{(2S)-2-[(2-naphthylsulfonyl)amino]-3-oxo-3-piperazin-1-ylpropyl}benzenecarboximidamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:42394 name: tricosanoic acid alt_id: CHEBI:39419 alt_id: CHEBI:42392 def: "A straight-chain saturated fatty acid that has formula C23H46O2." [] synonym: "C23H46O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEZVDURJDFGERA-LQFNOIFHCP" RELATED InChIKey [ChEBI:] synonym: "n-tricosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "tricosanoic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1795192 "Beilstein Registry Number" xref: ChemIDplus:2433-96-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010023 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2433-96-7 "CAS Registry Number" xref: PDBeChem:F23 "PDBeChem" is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid [Term] id: CHEBI:42396 name: 4-ethylpiperidine is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:42403 name: S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate def: "A thioester that has formula C16H8F3N3O2S." [] synonym: "C16H8F3N3O2S" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc3ccccc3)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=VNGWUVBXUIDQTK-UYBDAZJACY" RELATED InChIKey [ChEBI:] synonym: "S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE" EXACT [PDBeChem:] synonym: "S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10582922 "Beilstein Registry Number" xref: PDBeChem:F3F "PDBeChem" is_a: CHEBI:24129 ! furans is_a: CHEBI:35727 ! triazoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:51277 ! thioester [Term] id: CHEBI:42405 name: (3R,5R)-7-\{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyheptanoic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48536 ! amidopyrimidine relationship: has_functional_parent CHEBI:45571 ! heptanoic acid [Term] id: CHEBI:42411 name: N-(N-formylglycyl)-5-O-phosphono-beta-D-ribofuranosylamine is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:46737 ! amido monocarboxylic acid amide [Term] id: CHEBI:42413 name: (3S,4R,5R)-5-(adenin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate is_a: CHEBI:16492 ! nucleoside 3'-phosphate relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:42429 name: 2,6-difluorobenzenesulfonamide alt_id: CHEBI:32406 alt_id: CHEBI:42425 def: "A sulfonamide that has formula C6H5F2NO2S." [] synonym: "2,6-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DIFLUOROBENZENESULFONAMIDE" EXACT [PDBeChem:] synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RVVVGGCOFWWDEL-JSGPKCTECJ" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1c(F)cccc1F" RELATED SMILES [ChEBI:] xref: Beilstein:2725401 "Beilstein Registry Number" xref: PDBeChem:FBT "PDBeChem" is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:38584 ! 1,3-difluorobenzene [Term] id: CHEBI:42430 name: methylpiperazinoforskolin is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_functional_parent CHEBI:42471 ! forskolin [Term] id: CHEBI:42433 name: 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA def: "A chiral tetracarboxylic acid consisting of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position." [] synonym: "2,2',2'',2'''-({(2S)-3-[4-({[(2-hydroxyethyl)amino]carbonothioyl}amino)phenyl]propane-1,2-diyl}dinitrilo)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[[(2S)-1-(bis(carboxymethyl)amino)-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propan-2-yl]-(carboxymethyl)amino]ethanoic acid" RELATED [PDB:] synonym: "[(1-[(bis-(carboxymethyl)amino)methyl]-2-{4-[3-(2-hydroxyethyl)thioureido]pheny}ethyl)carboxymethylamino]acetic acid" RELATED [ChEBI:] synonym: "C20H28N4O9S" RELATED FORMULA [ChEBI:] synonym: "Eotube" RELATED [ChemIDplus:] synonym: "Hydroxyethylthiourea-benzyl-edta" RELATED [ChemIDplus:] synonym: "InChI=1/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1/f/h21-22,26,28,30,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQYGLZAKNWQTCV-ZUEPYGKFDZ" RELATED InChIKey [ChEBI:] synonym: "OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:128817-30-1 "CAS Registry Number" xref: CiteXplore:8218161 "PubMed citation" xref: PDB:1IND "PDB" xref: PDB:1INE "PDB" xref: PDBeChem:EOT "PDBeChem" is_a: CHEBI:35742 ! tetracarboxylic acid is_a: CHEBI:51276 ! thioureas relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42434 name: (2R)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:42441 name: (7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid is_a: CHEBI:35727 ! triazoles is_a: CHEBI:48895 ! thiazepinemonocarboxylic acid [Term] id: CHEBI:42444 name: (5S)-3-anilino-5-(2,4-difluorophenyl)-5-methyl-1,3-oxazolidine-2,4-dione is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:42446 name: (S)-flurbiprofen alt_id: CHEBI:38664 alt_id: CHEBI:417541 alt_id: CHEBI:42439 def: "A flurbiprofen that has formula C15H13FO2." [] synonym: "(2S)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "(S)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "(S)-2-fluoro-alpha-methyl-4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "C15H13FO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "esflurbiprofen" RELATED [ChemIDplus:] synonym: "FLURBIPROFEN" RELATED [PDBeChem:] synonym: "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTBZMRGLBWNTM-CVHMOXCMDT" RELATED InChIKey [ChEBI:] xref: Beilstein:4686156 "Beilstein Registry Number" xref: ChemIDplus:51543-39-6 "CAS Registry Number" xref: PDBeChem:FLP "PDBeChem" is_a: CHEBI:5130 ! flurbiprofen relationship: is_enantiomer_of CHEBI:38666 ! (R)-flurbiprofen [Term] id: CHEBI:42449 name: N-\{[4-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-thiazol-5-yl)phenyl]acetyl}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-thiazol-5-yl)-L-phenylalaninamide is_a: CHEBI:37716 ! mixed diacylamine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:42450 name: [(1R)-1-\{[N-(furan-2-ylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]phosphonic acid is_a: CHEBI:24828 ! indoles is_a: CHEBI:25018 ! L-leucine derivative relationship: has_functional_parent CHEBI:30845 ! 2-furoic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:42452 name: formycin A def: "A formycin that has formula C10H13N5O4." [] synonym: "(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O4" RELATED FORMULA [ChemIDplus:] synonym: "Formycin" RELATED [ChemIDplus:] synonym: "FORMYCIN" RELATED [PDBeChem:] synonym: "InChI=1/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1/f/h15H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KBHMEHLJSZMEMI-JWNUJIHPDH" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:624229 "Beilstein Registry Number" xref: ChemIDplus:6742-12-7 "CAS Registry Number" xref: PDBeChem:FMC "PDBeChem" is_a: CHEBI:24088 ! formycin relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:42455 name: N-benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide is_a: CHEBI:37716 ! mixed diacylamine is_a: CHEBI:46761 ! dipeptide is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:42471 name: forskolin alt_id: CHEBI:184507 def: "A labdane diterpenoid that has formula C22H34O7." [] synonym: "(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one" RELATED [ChemIDplus:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "C22H34O7" RELATED FORMULA [ChEBI:] synonym: "colforsin" RELATED INN [ChemIDplus:] synonym: "colforsina" RELATED [ChemIDplus:] synonym: "colforsine" RELATED [ChemIDplus:] synonym: "colforsinum" RELATED [ChemIDplus:] synonym: "FORSKOLIN" EXACT [PDBeChem:] synonym: "InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHCQJHSOBUTRHG-KGGHGJDLBB" RELATED InChIKey [ChEBI:] xref: Beilstein:4300863 "Beilstein Registry Number" xref: ChemIDplus:66575-29-9 "CAS Registry Number" xref: Patent:DE2557784 "Patent" xref: Patent:US4088659 "Patent" xref: Patent:US4476140 "Patent" xref: PDBeChem:FOK "PDBeChem" is_a: CHEBI:36770 ! labdane diterpenoid [Term] id: CHEBI:42477 name: N-2-furoyl-L-leucine is_a: CHEBI:25018 ! L-leucine derivative relationship: has_functional_parent CHEBI:30845 ! 2-furoic acid [Term] id: CHEBI:42478 name: ethidium alt_id: CHEBI:174666 def: "The fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA." [] synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20N3" RELATED FORMULA [ChEBI:] synonym: "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "ETHIDIUM" EXACT [PDBeChem:] synonym: "ethidium cation" RELATED [ChemIDplus:] synonym: "homidium" RELATED [ChemIDplus:] synonym: "InChI=1/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1/fC21H20N3/h23H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QTANTQQOYSUMLC-LZVFKTKDCL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3546-21-2 "CAS Registry Number" xref: ChemIDplus:3627183 "Beilstein Registry Number" xref: Gmelin:981639 "Gmelin Registry Number" xref: PDBeChem:ET "PDBeChem" is_a: CHEBI:51245 ! phenanthridines relationship: has_parent_hydride CHEBI:36421 ! phenanthridine relationship: has_role CHEBI:24853 ! intercalator relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:42484 name: 2,2-difluoro-N-(2-phenylethyl)acetamide alt_id: CHEBI:33073 alt_id: CHEBI:42481 def: "A 2-fluoroacetamide that has formula C10H11F2NO." [] synonym: "1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE" RELATED [PDBeChem:] synonym: "2,2-difluoro-N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11F2NO" RELATED FORMULA [ChEBI:] synonym: "FC(F)C(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGDCREPVVSVRFJ-NDKGDYFDCZ" RELATED InChIKey [ChEBI:] xref: PDBeChem:FPA "PDBeChem" is_a: CHEBI:48849 ! 2-fluoroacetamides [Term] id: CHEBI:42485 name: formyl group alt_id: CHEBI:24089 alt_id: CHEBI:42480 synonym: "-CH(O)" RELATED [IUPAC:] synonym: "-CHO" RELATED [IUPAC:] synonym: "aldehyde group" EXACT IUPAC_NAME [IUPAC:] synonym: "carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO" RELATED FORMULA [ChEBI:] synonym: "Fo" RELATED [CBN:] synonym: "formyl" EXACT IUPAC_NAME [IUPAC:] synonym: "FORMYL GROUP" EXACT [PDBeChem:] synonym: "H-CO-" RELATED [IUPAC:] synonym: "methanoyl" RELATED [IUPAC:] xref: PDBeChem:FOR "PDBeChem" is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:30751 ! formic acid [Term] id: CHEBI:4249 name: D-tagatopyranose def: "A D-tagatose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagatose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-OEXCPVAWBB" RELATED InChIKey [ChEBI:] synonym: "lyxo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5730129 "Beilstein Registry Number" xref: KEGG COMPOUND:87-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C00795 "KEGG COMPOUND" is_a: CHEBI:16443 ! D-tagatose [Term] id: CHEBI:42491 name: flavone alt_id: CHEBI:118145 alt_id: CHEBI:42486 alt_id: CHEBI:5076 def: "A member of the flavones that has formula C15H10O2." [] synonym: "2-phenyl-4H-1-benzopyran-4-one" RELATED [NIST Chemistry WebBook:] synonym: "2-phenyl-4H-benzopyran-4-one" RELATED [NIST Chemistry WebBook:] synonym: "2-PHENYL-4H-CHROMEN-4-ONE" RELATED [PDBeChem:] synonym: "2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenyl-gamma-benzopyrone" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylchromone" RELATED [NIST Chemistry WebBook:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Flavon" RELATED [ChEBI:] synonym: "Flavone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "O=c1cc(oc2ccccc12)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:157598 "Beilstein Registry Number" xref: ChemIDplus:525-82-6 "CAS Registry Number" xref: Gmelin:1224858 "Gmelin Registry Number" xref: KEGG COMPOUND:525-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C10043 "KEGG COMPOUND" xref: NIST Chemistry WebBook:525-82-6 "CAS Registry Number" xref: PDBeChem:FLN "PDBeChem" is_a: CHEBI:24043 ! flavones [Term] id: CHEBI:42492 name: fluorescin alt_id: CHEBI:37916 alt_id: CHEBI:42488 alt_id: CHEBI:42524 def: "A xanthene that has formula C20H14O5." [] synonym: "2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,6-dihydroxyxanthen-9-yl)benzoic acid" RELATED [ChemIDplus:] synonym: "C20H14O5" RELATED FORMULA [ChEBI:] synonym: "fluorescin" EXACT [ChemIDplus:] synonym: "InChI=1/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=MURGITYSBWUQTI-MPIMZMORCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc12" RELATED SMILES [ChEBI:] xref: Beilstein:316067 "Beilstein Registry Number" xref: ChemIDplus:518-44-5 "CAS Registry Number" xref: PDBeChem:FLU "PDBeChem" is_a: CHEBI:38835 ! xanthenes [Term] id: CHEBI:42495 name: 6-methylformycin A def: "A C-glycosyl compound that has formula C11H15N5O4." [] synonym: "(1S)-1-(7-amino-6-methyl-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZVZLZFBHQNYSK-LFAOKBQABK" RELATED InChIKey [ChEBI:] xref: Beilstein:4529052 "Beilstein Registry Number" xref: PDBeChem:FM2 "PDBeChem" is_a: CHEBI:20857 ! C-glycosyl compound relationship: has_functional_parent CHEBI:42452 ! formycin A [Term] id: CHEBI:424960 name: 1-\{4-[3-(2-methoxybenzyloxy)propoxy]phenyl}-6-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)piperazin-2-one alt_id: CHEBI:45547 is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:4250 name: D-tagatofuranose 1,6-bisphosphate def: "The furanose form of D-tagatose 1,6-bisphosphate." [] synonym: "1,6-di-O-phosphono-D-tagatofuranose" RELATED [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-tagatofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagatose 1,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-tagatose 1,6-bisphosphate" RELATED [UniProt:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-GTGWFMGQDJ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03785 "KEGG COMPOUND" is_a: CHEBI:16743 ! D-tagatose 1,6-bisphosphate relationship: has_functional_parent CHEBI:49088 ! D-tagatofuranose relationship: is_conjugate_acid_of CHEBI:58694 ! D-tagatofuranose 1,6-bisphosphate(4-) [Term] id: CHEBI:42504 name: pentadecanoic acid alt_id: CHEBI:39108 alt_id: CHEBI:42502 alt_id: CHEBI:546431 alt_id: CHEBI:602465 synonym: "CCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQEPLUUGTLDZJY-WYUMXYHSCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid [Term] id: CHEBI:42506 name: formycin A 5'-monophosphate is_a: CHEBI:35159 ! ribose monophosphate relationship: has_functional_parent CHEBI:42452 ! formycin A [Term] id: CHEBI:42508 name: [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl trihydrogen diphosphate is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:4251 name: D-tagatofuranose 6-phosphate def: "The furanose form of D-tagatose 6-phosphate." [] synonym: "6-O-phosphono-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagatose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-CYOYFTHDDE" RELATED InChIKey [ChEBI:] synonym: "OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01097 "KEGG COMPOUND" is_a: CHEBI:17837 ! D-tagatose 6-phosphate relationship: is_conjugate_acid_of CHEBI:58695 ! D-tagatofuranose 6-phosphate(2-) [Term] id: CHEBI:42514 name: 3-\{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-naphthylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:42523 name: (5S,6R)-5-fluoro-5,6-dihydro-6-hydroxypyrimidine-2,4(1H,3H)-dione is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:425236 name: (2R,3S,4R,5R,6S)-5-amino-6-\{[(1R,2R,3S,4R,6S)-4,6-diamino-2-\{[(2S,3R,4S,5R)-4-\{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol alt_id: CHEBI:44703 is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:42535 name: 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid is_a: CHEBI:26447 ! pyrimidinemonocarboxylic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38337 ! pyrimidone [Term] id: CHEBI:42543 name: (2S)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:425443 name: 1-\{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea alt_id: CHEBI:43650 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46910 ! furopyrimidine is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:42546 name: piperidine-1-carbaldehyde is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:42548 name: alpha-L-fucose def: "A L-fucopyranose that has formula C6H12O5." [] synonym: "6-deoxy-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc" RELATED [JCBN:] synonym: "alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-L-FUCOSE" EXACT [PDBeChem:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-SXUWKVJYBB" RELATED InChIKey [ChEBI:] xref: Beilstein:1422661 "Beilstein Registry Number" xref: ChemIDplus:6696-41-9 "CAS Registry Number" xref: Gmelin:1998814 "Gmelin Registry Number" xref: PDBeChem:FUC "PDBeChem" is_a: CHEBI:2181 ! L-fucopyranose relationship: is_enantiomer_of CHEBI:42564 ! alpha-D-fucose [Term] id: CHEBI:42556 name: 2-[4-(\{(S)-1-[((S)-2-\{[(RS)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl}pyrrolidin-1-yl)carbonyl]-2-methylpropyl}aminocarbonyl)benzoylamino]acetic acid is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:42564 name: alpha-D-fucose def: "A D-fucopyranose that has formula C6H12O5." [] synonym: "6-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Fuc" RELATED [JCBN:] synonym: "alpha-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-D-FUCOSE" EXACT [PDBeChem:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-PHYPRBDBBP" RELATED InChIKey [ChEBI:] xref: Beilstein:1237252 "Beilstein Registry Number" xref: PDBeChem:FCA "PDBeChem" is_a: CHEBI:2179 ! D-fucopyranose relationship: is_enantiomer_of CHEBI:42548 ! alpha-L-fucose [Term] id: CHEBI:42565 name: N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:38831 ! 2-benzofurans is_a: CHEBI:38835 ! xanthenes [Term] id: CHEBI:42566 name: 3,5-difluorobenzenesulfonamide alt_id: CHEBI:32407 alt_id: CHEBI:42561 def: "A sulfonamide that has formula C6H5F2NO2S." [] synonym: "3,5-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-DIFLUOROBENZENESULFONAMIDE" EXACT [PDBeChem:] synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MKQPOVUFDWKPNO-JSGPKCTECC" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc(F)cc(F)c1" RELATED SMILES [ChEBI:] xref: Beilstein:5333160 "Beilstein Registry Number" xref: PDBeChem:FBU "PDBeChem" is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:38584 ! 1,3-difluorobenzene [Term] id: CHEBI:42567 name: fisetin alt_id: CHEBI:142756 alt_id: CHEBI:42562 alt_id: CHEBI:5064 def: "A tetrahydroxyflavone that has formula C15H10O6." [] synonym: "2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',7-Tetrahydroxyflavone" RELATED [ChemIDplus:] synonym: "5-Desoxyquercetin" RELATED [ChemIDplus:] synonym: "7,3',4'-Trihydroxyflavonol" RELATED [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fisetin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHEFDIBZLJXQHF-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:292829 "Beilstein Registry Number" xref: ChemIDplus:528-48-3 "CAS Registry Number" xref: KEGG COMPOUND:528-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C10041 "KEGG COMPOUND" is_a: CHEBI:38684 ! tetrahydroxyflavone [Term] id: CHEBI:425722 name: 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2H)-one alt_id: CHEBI:45058 is_a: CHEBI:37413 ! nucleoside triphosphate analogue is_a: CHEBI:48535 ! aryloxypyrimidine is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:42575 name: N(7)-methylformycin A def: "A C-glycosyl compound that has formula C11H15N5O4." [] synonym: "(1S)-1,4-anhydro-1-[7-(methylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:] synonym: "C11H15N5O4" RELATED FORMULA [PDBeChem:] synonym: "CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1/f/h12,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRRNRCMIBCSOIH-LXAMKABADW" RELATED InChIKey [ChEBI:] xref: Beilstein:1022577 "Beilstein Registry Number" xref: PDBeChem:FM1 "PDBeChem" is_a: CHEBI:20857 ! C-glycosyl compound relationship: has_functional_parent CHEBI:42452 ! formycin A [Term] id: CHEBI:42578 name: 4-(trifluoromethyl)phenol alt_id: CHEBI:36811 alt_id: CHEBI:421351 alt_id: CHEBI:42573 synonym: "4-(trifluoromethyl)phenol" EXACT [PDBeChem:] synonym: "4-(trifluoromethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybenzotrifluoride" RELATED [NIST Chemistry WebBook:] synonym: "4-trifluoromethylphenol" RELATED [ChemIDplus:] synonym: "ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL" RELATED [PDBeChem:] synonym: "alpha,alpha,alpha-trifluoro-p-cresol" RELATED [NIST Chemistry WebBook:] synonym: "C7H5F3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAYGVMXZJBFEMB-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] xref: Beilstein:1637019 "Beilstein Registry Number" xref: ChemIDplus:402-45-9 "CAS Registry Number" xref: NIST Chemistry WebBook:402-45-9 "CAS Registry Number" xref: PDBeChem:FCR "PDBeChem" relationship: has_functional_parent CHEBI:17847 ! p-cresol relationship: has_functional_parent CHEBI:36810 ! (trifluoromethyl)benzene [Term] id: CHEBI:42589 name: beta-L-fucose alt_id: CHEBI:40605 alt_id: CHEBI:42585 def: "A L-fucopyranose that has formula C6H12O5." [] synonym: "6-deoxy-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Fuc" RELATED [JCBN:] synonym: "beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-L-FUCOSE" EXACT [PDBeChem:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-KGJVWPDLBV" RELATED InChIKey [ChEBI:] xref: Beilstein:1422662 "Beilstein Registry Number" xref: Gmelin:1998815 "Gmelin Registry Number" xref: PDBeChem:AFL "PDBeChem" xref: PDBeChem:FUL "PDBeChem" is_a: CHEBI:2181 ! L-fucopyranose relationship: is_enantiomer_of CHEBI:27442 ! beta-D-fucose [Term] id: CHEBI:425902 name: propiophenone def: "A ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl." [] synonym: "1-Phenyl-1-propanone" RELATED [ChemIDplus:] synonym: "1-Phenyl-propan-1-one" RELATED [ChEMBL:] synonym: "1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Ethyl phenyl ketone" RELATED [ChemIDplus:] synonym: "InChI=1/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRIOVPPHQSLHCZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Phenyl ethyl ketone" RELATED [ChemIDplus:] synonym: "Propionphenone" RELATED [NIST Chemistry WebBook:] synonym: "Propionylbenzene" RELATED [ChemIDplus:] xref: Beilstein:606215 "Beilstein Registry Number" xref: ChemIDplus:93-55-0 "CAS Registry Number" xref: NIST Chemistry WebBook:93-55-0 "CAS Registry Number" is_a: CHEBI:26292 ! propanone [Term] id: CHEBI:42591 name: 2-(3-\{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:42601 name: fumagillin-2-yl group synonym: "C26H35O7" RELATED FORMULA [ChEBI:] synonym: "FUMAGILLIN" RELATED [PDBeChem:] synonym: "{(1R,2S,3S,4R)-4-{[(2E,4E,6E,8E)-9-carboxynona-2,4,6,8-tetraenoyl]oxy}-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl}methyl" EXACT IUPAC_NAME [IUPAC:] xref: PDB:1BOA "PDB" xref: PDBeChem:FUG "PDBeChem" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:48635 ! fumagillin [Term] id: CHEBI:42603 name: 3-\{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazol-2-one def: "An oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent." [] synonym: "3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc(\\C=N\\n2ccoc2=O)o1" RELATED SMILES [ChEBI:] synonym: "C8H5N3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=OEJYWOUVKXLNIN-WEVVVXLNBM" RELATED InChIKey [ChEBI:] xref: Beilstein:753373 "Beilstein Registry Number" xref: PDB:1OAY "PDB" is_a: CHEBI:24129 ! furans is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38327 ! oxazoline relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42606 name: alpha-D-quinovopyranose alt_id: CHEBI:10267 alt_id: CHEBI:42604 def: "A D-quinovose that has formula C6H12O5." [] synonym: "6-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Quinovopyranose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHZGCJCMOBCMKK-DVKNGEFBBL" RELATED InChIKey [ChEBI:] synonym: "Quinovose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:7658-08-4 "CAS Registry Number" xref: KEGG COMPOUND:C08352 "KEGG COMPOUND" is_a: CHEBI:28140 ! D-quinovose [Term] id: CHEBI:42608 name: [(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 ! nucleotide-sugar [Term] id: CHEBI:42632 name: 2-(4-\{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:24436 ! guanidines is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:42638 name: flufenamic acid alt_id: CHEBI:129860 alt_id: CHEBI:31619 alt_id: CHEBI:42631 synonym: "2-[3-(trifluoromethyl)anilino]benzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID" RELATED [PDBeChem:] synonym: "2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-trifluoromethyldiphenylamine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "Achless" RELATED BRAND_NAME [ChemIDplus:] synonym: "acide flufenamique" RELATED INN [ChemIDplus:] synonym: "acido flufenamico" RELATED INN [ChemIDplus:] synonym: "acidum flufenamicum" RELATED INN [ChemIDplus:] synonym: "Ansatin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Arlef" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C14H10F3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "FFA" RELATED [KEGG COMPOUND:] synonym: "flufenamic acid" RELATED INN [ChemIDplus:] synonym: "Flufenamic acid" EXACT [KEGG COMPOUND:] synonym: "Flufenaminsaeure" RELATED [ChEBI:] synonym: "fluphenamic acid" RELATED [ChemIDplus:] synonym: "Fullsafe" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LPEPZBJOKDYZAD-LILDFLRNCJ" RELATED InChIKey [ChEBI:] synonym: "Meralen" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-(3-trifluoromethylphenyl)anthranilic acid" RELATED [ChemIDplus:] synonym: "N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Paraflu" RELATED BRAND_NAME [ChemIDplus:] synonym: "Parlef" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ristogen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sastridex" RELATED BRAND_NAME [ChemIDplus:] synonym: "Surika" RELATED BRAND_NAME [ChemIDplus:] synonym: "Tecramine" RELATED BRAND_NAME [ChemIDplus:] xref: ChemIDplus:1996069 "Beilstein Registry Number" xref: ChemIDplus:530-78-9 "CAS Registry Number" xref: DrugBank:DB02266 "DrugBank" xref: Gmelin:1327188 "Gmelin Registry Number" xref: KEGG COMPOUND:530-78-9 "CAS Registry Number" xref: KEGG COMPOUND:C13038 "KEGG COMPOUND" xref: KEGG DRUG:D01581 "KEGG DRUG" xref: NIST Chemistry WebBook:530-78-9 "CAS Registry Number" xref: PDBeChem:FLF "PDBeChem" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: has_functional_parent CHEBI:36810 ! (trifluoromethyl)benzene relationship: has_functional_parent CHEBI:4640 ! diphenylamine relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic [Term] id: CHEBI:42639 name: gamma-butyrolactone alt_id: CHEBI:18871 alt_id: CHEBI:257846 alt_id: CHEBI:42636 def: "A butan-4-olide that has formula C4H6O2." [] synonym: "1,2-butanolide" RELATED [UM-BBD:] synonym: "1,4-Butanolide" RELATED [UM-BBD:] synonym: "4-Butyrolactone" RELATED [UM-BBD:] synonym: "4-Deoxytetronic acid" RELATED [UM-BBD:] synonym: "4-Hydroxybutyric acid lactone" RELATED [UM-BBD:] synonym: "Butyrolactone" RELATED [UM-BBD:] synonym: "C4H6O2" RELATED FORMULA [UM-BBD:] synonym: "dihydro-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-butanolactone" RELATED [NIST Chemistry WebBook:] synonym: "GAMMA-BUTYROLACTONE" EXACT [PDBeChem:] synonym: "gamma-hydroxybutyric acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-hydroxybutyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YEJRWHAVMIAJKC-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCO1" RELATED SMILES [ChEBI:] xref: ChEBI:c0033 "UM-BBD compID" xref: ChemIDplus:96-48-0 "CAS Registry Number" xref: KEGG COMPOUND:C01770 "KEGG COMPOUND" xref: NIST Chemistry WebBook:96-48-0 "CAS Registry Number" xref: PDBeChem:GBL "PDBeChem" is_a: CHEBI:22950 ! butan-4-olide [Term] id: CHEBI:42645 name: fluoro group alt_id: CHEBI:30211 alt_id: CHEBI:42641 synonym: "-F" RELATED [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "fluoro" EXACT IUPAC_NAME [IUPAC:] synonym: "FLUORO GROUP" EXACT [PDBeChem:] xref: PDBeChem:FLO "PDBeChem" is_a: CHEBI:47854 ! halo group relationship: is_substituent_group_from CHEBI:29228 ! hydrogen fluoride [Term] id: CHEBI:42646 name: flaviolin def: "A naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions." [] synonym: "2,5,7-trihydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5,7-trihydroxynaphthalene-1,2-dione" RELATED [IUBMB:] synonym: "C10H6O5" RELATED FORMULA [ChemIDplus:] synonym: "FLAVIOLIN" EXACT [PDBeChem:] synonym: "InChI=1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RROPNRTUMVVUED-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:2051866 "Beilstein Registry Number" xref: ChemIDplus:479-05-0 "CAS Registry Number" xref: PDBeChem:FLV "PDBeChem" is_a: CHEBI:25481 ! naphthoquinone relationship: is_conjugate_acid_of CHEBI:58696 ! flaviolin-2-olate [Term] id: CHEBI:42653 name: N-[4,5-bis(4-hydroxyphenyl)-1,3-thiazol-2-yl]hexanamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:42654 name: formycin B def: "A formycin that has formula C10H12N4O5." [] synonym: "(1S)-1,4-anhydro-1-(7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N4O5" RELATED FORMULA [ChemIDplus:] synonym: "FORMYCIN B" EXACT [PDBeChem:] synonym: "InChI=1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1/f/h11,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTCJZZBQNCXKAP-STBBQXPBDC" RELATED InChIKey [ChEBI:] synonym: "Laurusin" RELATED [ChemIDplus:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c1[nH]cnc2=O" RELATED SMILES [ChEBI:] synonym: "Ohyamycin" RELATED [ChemIDplus:] xref: Beilstein:624230 "Beilstein Registry Number" xref: ChemIDplus:13877-76-4 "CAS Registry Number" xref: PDBeChem:FMB "PDBeChem" is_a: CHEBI:24088 ! formycin [Term] id: CHEBI:42665 name: 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile def: "The (1S,2R)-diastereomer of the racemic drug candidate, finrozole." [] synonym: "4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15FN4O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLJZVZKQYSKYNV-MSOLQXFVBJ" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1" RELATED SMILES [ChEBI:] xref: CiteXplore:16427081 "PubMed citation" xref: PDB:2C1P "PDB" is_a: CHEBI:35727 ! triazoles is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:27991 ! benzonitrile relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42669 name: N-\{[(2S)-1-(N-\{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl}-D-tyrosyl-N(6)-carbamimidoyl-L-lysinamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:46959 ! N-acylazetidine is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:42680 name: (2-cis,6-cis)-farnesol alt_id: CHEBI:35965 alt_id: CHEBI:42672 def: "A farnesol that has formula C15H26O." [] synonym: "(2-cis,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "cis,cis-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "FARNESOL" RELATED [PDBeChem:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=CRDAMVZIKSXKFV-FBXUGWQNBV" RELATED InChIKey [ChEBI:] xref: Beilstein:1723036 "Beilstein Registry Number" xref: NIST Chemistry WebBook:16106-95-9 "CAS Registry Number" xref: PDBeChem:FOH "PDBeChem" is_a: CHEBI:28600 ! farnesol [Term] id: CHEBI:42682 name: 3-aminobenzoic acid alt_id: CHEBI:206248 alt_id: CHEBI:30760 alt_id: CHEBI:42675 def: "An aminobenzoic acid that has formula C7H7NO2." [] synonym: "3-Aminobenzoesaeure" RELATED [ChEBI:] synonym: "3-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-AMINOBENZOIC ACID" EXACT [PDBeChem:] synonym: "3-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XFDUHJPVQKIXHO-BGGKNDAXCI" RELATED InChIKey [ChEBI:] synonym: "m-Aminobenzoesaeure" RELATED [ChEBI:] synonym: "m-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "MABA" RELATED [ChemIDplus:] synonym: "Nc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:471603 "Beilstein Registry Number" xref: ChemIDplus:99-05-8 "CAS Registry Number" xref: Gmelin:27389 "Gmelin Registry Number" xref: NIST Chemistry WebBook:99-05-8 "CAS Registry Number" xref: PDBeChem:GAB "PDBeChem" is_a: CHEBI:22495 ! aminobenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:30761 ! 3-aminobenzoate [Term] id: CHEBI:42683 name: (2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol synonym: "[H]OC([H])([H])[C@]([H])(N([H])C([H])([H])[C@@]1([H])N([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])c1c([H])c([H])c([H])c([H])c1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHLOMLBNZUMIHX-QKGWFMCXBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:42684 name: [(1R,2S,4R)-4-\{[2-amino-5-(formylamino)-6-oxo-3,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:426841 name: N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide alt_id: CHEBI:43510 is_a: CHEBI:37716 ! mixed diacylamine is_a: CHEBI:46761 ! dipeptide is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:42691 name: 4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid is_a: CHEBI:48866 ! thiadiazolecarboxylic acid [Term] id: CHEBI:42694 name: (4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:42697 name: (2R,3R,4S)-2-(\{[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol alt_id: CHEBI:417022 def: "A dihydroxypyrrolidine that has formula C13H20N2O3." [] synonym: "(2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" RELATED [PDBeChem:] synonym: "C13H20N2O3" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11-,12+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGMKEJTXCCFISS-FVCCEPFGBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:] xref: PDBeChem:GB2 "PDBeChem" is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:42699 name: fluoridophosphate alt_id: CHEBI:30209 alt_id: CHEBI:42693 def: "A fluorine molecular entity that has formula FO3P." [] synonym: "[O-]P([O-])(F)=O" RELATED SMILES [ChEBI:] synonym: "[PFO3](2-)" RELATED [ChEBI:] synonym: "fluoridophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "FLUORO-PHOSPHITE ION" RELATED [PDBeChem:] synonym: "Fluorophosphate" RELATED [ChemIDplus:] synonym: "FO3P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2/fFO3P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DWYMPOCYEZONEA-RZHIMYDOCV" RELATED InChIKey [ChEBI:] synonym: "phosphorofluoridate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15181-43-8 "CAS Registry Number" xref: Gmelin:49410 "Gmelin Registry Number" xref: PDBeChem:FPO "PDBeChem" is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:42700 name: 2-deoxy-2-fluoro-beta-L-fucose synonym: "2,6-dideoxy-2-fluoro-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-fluoro-beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE" RELATED [PDBeChem:] synonym: "C6H11FO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRKXGKIPOMIQOD-QYESYBIKBT" RELATED InChIKey [ChEBI:] xref: Beilstein:5243689 "Beilstein Registry Number" xref: PDBeChem:FUF "PDBeChem" relationship: has_functional_parent CHEBI:42589 ! beta-L-fucose [Term] id: CHEBI:42701 name: 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)guanine is_a: CHEBI:26395 ! purine nucleotide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:42708 name: 9-(2-\{[amino(iminio)methyl]amino}ethoxy)-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-pyrimido[5,4-b][1,4]benzoxazin-2(10H)-one is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:24436 ! guanidines is_a: CHEBI:48134 ! pyrimidobenzoxazine [Term] id: CHEBI:42709 name: [(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is_a: CHEBI:38311 ! cephem is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:42717 name: alpha-D-glucuronic acid alt_id: CHEBI:35182 alt_id: CHEBI:42714 def: "A D-glucopyranuronic acid that has formula C6H10O7." [] synonym: "alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [PDBeChem:] synonym: "D-GLUCURONIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-QVXLFJONDG" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1285548 "Beilstein Registry Number" xref: Gmelin:397419 "Gmelin Registry Number" xref: PDBeChem:GCU "PDBeChem" is_a: CHEBI:47952 ! D-glucopyranuronic acid [Term] id: CHEBI:42719 name: benzylpenicilloyl-benzylamine def: "Amide formed between benzylpenicillin and benzylamine." [] synonym: "(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "BPO-BA" RELATED [ChEBI:] synonym: "C23H27N3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1/f/h24-25,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDMBRVGTYILYDX-CYCWLTOGDU" RELATED InChIKey [ChEBI:] xref: Beilstein:632045 "Beilstein Registry Number" xref: CiteXplore:1955637 "PubMed citation" xref: CiteXplore:7544181 "PubMed citation" xref: PDBeChem:G23 "PDBeChem" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid relationship: has_functional_parent CHEBI:18208 ! benzylpenicillin relationship: has_functional_parent CHEBI:40538 ! benzylamine relationship: has_part CHEBI:53702 ! benzylpenicilloyl group [Term] id: CHEBI:42724 name: (R)-amphetamine alt_id: CHEBI:123198 alt_id: CHEBI:35339 alt_id: CHEBI:42720 def: "An amphetamine that has formula C9H13N." [] synonym: "(-)-amphetamine" RELATED [ChemIDplus:] synonym: "(-)-phenylisopropylamine" RELATED [ChemIDplus:] synonym: "(2R)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "(R)-alpha-methylphenethylamine" RELATED [ChemIDplus:] synonym: "(R)-amphetamine" EXACT [ChemIDplus:] synonym: "C9H13N" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWTSXDURSIMDCE-MRVPVSSYBH" RELATED InChIKey [ChEBI:] synonym: "levamfetamine" RELATED [ChemIDplus:] synonym: "levamphetamine" RELATED [ChemIDplus:] xref: Beilstein:2432739 "Beilstein Registry Number" xref: ChemIDplus:156-34-3 "CAS Registry Number" xref: Gmelin:1125855 "Gmelin Registry Number" is_a: CHEBI:2679 ! amphetamine relationship: is_enantiomer_of CHEBI:4469 ! (S)-amphetamine [Term] id: CHEBI:42730 name: [(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 ! nucleotide-sugar [Term] id: CHEBI:42754 name: beta-garosamine def: "A garosamine that has formula C7H15NO4." [] synonym: "3-deoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL" RELATED [PDBeChem:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXWORWYFOFDZLY-JWXFUTCRBF" RELATED InChIKey [ChEBI:] xref: PDBeChem:GE3 "PDBeChem" is_a: CHEBI:32542 ! garosamine [Term] id: CHEBI:42758 name: aldehydo-D-glucose alt_id: CHEBI:37625 alt_id: CHEBI:42756 def: "A D-glucose that has formula C6H12O6." [] synonym: "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-GLUCOSE IN LINEAR FORM" RELATED [PDBeChem:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZCGUPFRVQAUEE-SLPGGIOYBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1724615 "Beilstein Registry Number" xref: Gmelin:306224 "Gmelin Registry Number" xref: PDBeChem:GLO "PDBeChem" is_a: CHEBI:17634 ! D-glucose is_a: CHEBI:37663 ! aldehydo-glucose relationship: is_enantiomer_of CHEBI:37626 ! aldehydo-L-glucose [Term] id: CHEBI:42768 name: geneticin alt_id: CHEBI:33028 alt_id: CHEBI:42764 alt_id: CHEBI:459363 def: "An aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis by inhibiting the elongation step in both prokaryotic and eukaryotic cells." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "antibiotic G 418" RELATED [ChemIDplus:] synonym: "C20H40N4O10" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "G 418" RELATED [ChemIDplus:] synonym: "GENETICIN" EXACT [PDBeChem:] synonym: "InChI=1/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRZYSWJRSDMWLG-DJWUNRQOBR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1669188 "Beilstein Registry Number" xref: ChemIDplus:49863-47-0 "CAS Registry Number" xref: DrugBank:DB04263 "DrugBank" xref: KEGG COMPOUND:C17703 "KEGG COMPOUND" xref: PDBeChem:GET "PDBeChem" is_a: CHEBI:22507 ! aminoglycoside antibiotic relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35442 ! antiparasitic drug relationship: has_role CHEBI:35818 ! coccidiostat relationship: has_role CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:42775 name: 2'-deoxyguanosine 5'-[beta,gamma-methylene]triphosphate def: "A nucleoside triphosphate analogue that has formula C11H18N5O12P3." [] synonym: "2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]OXY}PHOSPHORYL)GUANOSINE" RELATED [PDBeChem:] synonym: "2'-deoxy-5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N5O12P3" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-31(24,25)28-30(22,23)4-29(19,20)21/h3,5-7,17H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1/f/h15,19-20,22,24H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QEUKZZGYDFTBEI-PZSNUIPSDW" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: PDBeChem:GGH "PDBeChem" is_a: CHEBI:37413 ! nucleoside triphosphate analogue [Term] id: CHEBI:42782 name: L-idopyranose 6-monomycolate def: "The 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose" [] synonym: "6-O-[(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl]-alpha-L-idopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H126O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC\\C=C/CCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "glucose monomycolate" RELATED [ChEBI:] synonym: "InChI=1/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BVARSKHQNMUXIB-WOUBZNJSBF" RELATED InChIKey [ChEBI:] xref: CiteXplore:14764708 "PubMed citation" xref: PDB:1UQS "PDB" is_a: CHEBI:35381 ! monosaccharide relationship: has_functional_parent CHEBI:59552 ! alpha-L-idopyranose relationship: has_functional_parent CHEBI:59553 ! (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42787 name: (2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol alt_id: CHEBI:417021 def: "A dihydroxypyrrolidine that has formula C13H20N2O3." [] synonym: "(2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" RELATED [PDBeChem:] synonym: "C13H20N2O3" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGMKEJTXCCFISS-MROQNXINBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1" RELATED SMILES [ChEBI:] xref: PDBeChem:GB1 "PDBeChem" is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:4280 name: (2R,4S)-2,4-diaminopentanoic acid def: "The (2R,4S)-diastereomer of 2,4-diaminopentanoic acid" [] synonym: "(2R,4S)-2,4-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "(2R,4S)-2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-threo-2,4-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-NZPUMSKBDA" RELATED InChIKey [ChEBI:] xref: Beilstein:7110771 "Beilstein Registry Number" xref: KEGG COMPOUND:C03943 "KEGG COMPOUND" is_a: CHEBI:904 ! 2,4-diaminopentanoic acid relationship: is_conjugate_acid_of CHEBI:15601 ! (2R,4S)-2,4-diaminopentanoate relationship: is_conjugate_base_of CHEBI:58697 ! (2R,4S)-2,4-diazaniumylpentanoate [Term] id: CHEBI:42819 name: 5-dehydro-4-deoxy-D-glucarate(2-) alt_id: CHEBI:35454 alt_id: CHEBI:42815 alt_id: CHEBI:43704 synonym: "3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "[H]C([H])(C(=O)C([O-])=O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1/fC6H6O7/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QUURPCHWPQNNGL-KHZQJNMXDQ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C00679 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30612 ! D-glucarate(2-) relationship: is_conjugate_base_of CHEBI:35453 ! 5-dehydro-4-deoxy-D-glucarate(1-) [Term] id: CHEBI:42820 name: guanidine alt_id: CHEBI:156752 alt_id: CHEBI:24435 alt_id: CHEBI:42816 def: "A carboxamidine that has formula CH5N3." [] synonym: "aminomethanamidine" RELATED [NIST Chemistry WebBook:] synonym: "CH5N3" RELATED FORMULA [ChEBI:] synonym: "Gu" RELATED [ChEBI:] synonym: "Guanidin" RELATED [ChEBI:] synonym: "guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "GUANIDINE" EXACT [PDBeChem:] synonym: "H2N-C(=NH)-NH2" RELATED [IUPAC:] synonym: "iminourea" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/CH5N3/c2-1(3)4/h(H5,2,3,4)/f/h2H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRALSGWEFCBTJO-HLDZQYPKCN" RELATED InChIKey [ChEBI:] synonym: "NC(N)=N" RELATED SMILES [ChEBI:] xref: Beilstein:506044 "Beilstein Registry Number" xref: ChemIDplus:113-00-8 "CAS Registry Number" xref: Gmelin:100679 "Gmelin Registry Number" xref: NIST Chemistry WebBook:113-00-8 "CAS Registry Number" xref: PDBeChem:GAI "PDBeChem" is_a: CHEBI:24436 ! guanidines is_a: CHEBI:35359 ! carboxamidine relationship: is_conjugate_base_of CHEBI:30087 ! guanidinium [Term] id: CHEBI:42839 name: 3'-amino-3'-deoxy-N,N-dimethyladenosine def: "A 3'-deoxyribonucleoside that has formula C12H18N6O3." [] synonym: "3'-amino-3'-deoxy-N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Amino-3'-deoxy-N6,N6-dimethyladenosine" RELATED [ChemIDplus:] synonym: "6-Dimethylamino-9-(3'-ribosylamine)purine" RELATED [ChemIDplus:] synonym: "C12H18N6O3" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYSMHWILUNYBFW-GRIPGOBMBZ" RELATED InChIKey [ChEBI:] synonym: "Puromycin aminonucleoside" RELATED [ChemIDplus:] synonym: "Stylomycin aminonucleoside" RELATED [ChemIDplus:] xref: Beilstein:93902 "Beilstein Registry Number" xref: ChemIDplus:58-60-6 "CAS Registry Number" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:36987 ! 3'-deoxyribonucleoside [Term] id: CHEBI:42843 name: glycinamide alt_id: CHEBI:242693 alt_id: CHEBI:24369 alt_id: CHEBI:42837 def: "An amino acid amide that has formula C2H6N2O." [] synonym: "2-aminoacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AMINOMETHYLAMIDE" RELATED [PDBeChem:] synonym: "C2H6N2O" RELATED FORMULA [ChEBI:] synonym: "Glycinamid" RELATED [ChEBI:] synonym: "glycinamide" EXACT [PDBeChem:] synonym: "glycine amide" RELATED [ChemIDplus:] synonym: "InChI=1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BEBCJVAWIBVWNZ-LGEMBHMGCQ" RELATED InChIKey [ChEBI:] synonym: "NCC(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:635783 "Beilstein Registry Number" xref: ChemIDplus:598-41-4 "CAS Registry Number" xref: NIST Chemistry WebBook:598-41-4 "CAS Registry Number" xref: PDBeChem:GM1 "PDBeChem" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:24373 ! glycine derivative [Term] id: CHEBI:42848 name: (5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:42856 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:39202 ! imidazopurine [Term] id: CHEBI:4286 name: 4,4'-diisothiocyano-trans-stilbene-2,2'-disulfonic acid def: "A 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid that has formula C16H10N2O6S4." [] synonym: "2,2'-(E)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid" RELATED [KEGG COMPOUND:] synonym: "5,5'-diisothiocyanato-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10N2O6S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "DIDS" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+/f/h19,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSCNMFDFYJUPEF-UNMZPRKTDM" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C\\c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S" RELATED SMILES [ChEBI:] xref: Beilstein:5385887 "Beilstein Registry Number" xref: ChemIDplus:53005-05-3 "CAS Registry Number" xref: KEGG COMPOUND:53005-05-3 "CAS Registry Number" xref: KEGG COMPOUND:C11591 "KEGG COMPOUND" is_a: CHEBI:36511 ! 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid [Term] id: CHEBI:4289 name: 2,5-bis(hydroxymethyl)-3,4-dihydroxypyrrolidine is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:42893 name: 1-(2-\{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium def: "A monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9." [] synonym: "1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H29N2O3" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1/fC19H29N2O3/h20,23H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKJUVEGXNINONS-YKPJHETJCE" RELATED InChIKey [ChEBI:] synonym: "N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION" RELATED [PDBeChem:] synonym: "N-methyl-N-[(p-glutaramidophenylethyl)]piperidinium ion" RELATED [ChEBI:] xref: CiteXplore:10353817 "PubMed citation" xref: PDB:25C8 "PDB" is_a: CHEBI:35735 ! dicarboxylic acid monoamide is_a: CHEBI:48633 ! piperidinium ion relationship: has_functional_parent CHEBI:17859 ! glutaric acid [Term] id: CHEBI:42894 name: alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWIZNVHXZXRPDR-GORMUSACBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: PDBeChem:GFG "PDBeChem" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:4290 name: 1,1-dimethyl-4-phenylpiperazinium iodide alt_id: CHEBI:172766 def: "A piperazinium salt that has formula C12H19N2.I." [] synonym: "1,1-Dimethyl-4-phenylpiperazine iodide" RELATED [ChemIDplus:] synonym: "1,1-Dimethyl-4-phenylpiperazinium Iodide" EXACT [KEGG COMPOUND:] synonym: "1,1-dimethyl-4-phenylpiperazinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].C[N+]1(C)CCN(CC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C12H19N2.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dimethylphenylpiperazinium iodide" RELATED [KEGG COMPOUND:] synonym: "DMPP" RELATED [KEGG COMPOUND:] synonym: "DMPP iodide" RELATED [ChemIDplus:] synonym: "InChI=1/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1/fC12H19N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFZJGFIKQCCLGK-BIVFEJLKCK" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-N'-phenylpiperazinium iodide" RELATED [ChemIDplus:] xref: Beilstein:3746109 "Beilstein Registry Number" xref: ChemIDplus:54-77-3 "CAS Registry Number" xref: KEGG COMPOUND:54-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C07488 "KEGG COMPOUND" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46849 ! piperazinium salt is_a: CHEBI:50356 ! organic iodide salt relationship: has_role CHEBI:47958 ! nicotinic agonist [Term] id: CHEBI:42905 name: alpha-L-galactose alt_id: CHEBI:42904 alt_id: CHEBI:6222 def: "A L-galactopyranose that has formula C6H12O6." [] synonym: "alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-SXUWKVJYBG" RELATED InChIKey [ChEBI:] synonym: "L-Galactose" RELATED [KEGG COMPOUND:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1723631 "Beilstein Registry Number" xref: KEGG COMPOUND:15572-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C01825 "KEGG COMPOUND" xref: PDBeChem:GXL "PDBeChem" is_a: CHEBI:37619 ! L-galactopyranose relationship: is_enantiomer_of CHEBI:28061 ! alpha-D-galactose [Term] id: CHEBI:42907 name: N-[2-oxo-3-((E)-phenyl\{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl)-2,6-dihydro-1H-indol-5-yl]ethanesulfonamide is_a: CHEBI:24829 ! indolones is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:42921 name: (2Z,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one oxime is_a: CHEBI:24983 ! ketoxime is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:42931 name: (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol is_a: CHEBI:48628 ! tetrazolopyridine [Term] id: CHEBI:429386 name: N-[(3S,6R)-6-\{(S,E)-4-ethoxycarbonyl-1-[(S)-2-oxopyrrolidin-3-yl]but-3-en-2-ylcarbamoyl}-2,9-dimethyl-4-oxodec-8-en-3-yl]-5-methylisoxazole-3-carboxamide alt_id: CHEBI:41679 is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:42944 name: galanthamine alt_id: CHEBI:127639 alt_id: CHEBI:301013 alt_id: CHEBI:42935 alt_id: CHEBI:5264 def: "A benzazepine alkaloid that has formula C17H21NO3." [] synonym: "(-)-GALANTHAMINE" RELATED [PDBeChem:] synonym: "[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13" RELATED SMILES [ChEBI:] synonym: "C17H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Galantamine" RELATED [KEGG COMPOUND:] synonym: "Galanthamine" EXACT [KEGG COMPOUND:] synonym: "galanthamine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASUTZQLVASHGKV-JDFRZJQEBY" RELATED InChIKey [ChEBI:] xref: Beilstein:93736 "Beilstein Registry Number" xref: ChemIDplus:357-70-0 "CAS Registry Number" xref: KEGG COMPOUND:357-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C08526 "KEGG COMPOUND" xref: PDBeChem:GNT "PDBeChem" is_a: CHEBI:38523 ! benzazepine alkaloid is_a: CHEBI:38527 ! benzazepine alkaloid fundamental parent [Term] id: CHEBI:42946 name: glycoluril alt_id: CHEBI:37082 alt_id: CHEBI:42940 def: "An azabicycloalkane that has formula C4H6N4O2." [] synonym: "acetylene carbamide" RELATED [NIST Chemistry WebBook:] synonym: "acetylenediureine" RELATED [NIST Chemistry WebBook:] synonym: "acetyleneurea" RELATED [ChemIDplus:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "diurea glyoxalate" RELATED [ChemIDplus:] synonym: "glycoluril" EXACT [ChemIDplus:] synonym: "glyoxalbiuret" RELATED [ChemIDplus:] synonym: "glyoxaldiureine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/f/h5-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VPVSTMAPERLKKM-BJFVQBFXCH" RELATED InChIKey [ChEBI:] synonym: "O=C1NC2NC(=O)NC2N1" RELATED SMILES [ChEBI:] synonym: "tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:128826 "Beilstein Registry Number" xref: ChemIDplus:496-46-8 "CAS Registry Number" xref: NIST Chemistry WebBook:496-46-8 "CAS Registry Number" is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:42965 name: beta-D-glucosyl-N-(octadecanoyl)sphinganine def: "A sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen." [] synonym: "beta-D-glucopyranosyl-N-(octadecanoyl)sphinganine" RELATED [ChEBI:] synonym: "C42H83NO8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36-,37+,39+,40-,41+,42+/m0/s1/f/h43H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSRCOSQOBBICFU-IKUUENEYDU" RELATED InChIKey [ChEBI:] synonym: "N-[(2S,3S)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]octadecanamide" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:12118248 "PubMed citation" xref: PDB:1GZP "PDB" is_a: CHEBI:36500 ! glucosylceramide relationship: has_functional_parent CHEBI:16566 ! sphinganine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:42976 name: L-glycero-alpha-D-manno-heptopyranose def: "An aldoheptose that has formula C7H14O7." [] synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C7H14O7" RELATED FORMULA [ChemIDplus:] synonym: "Glc-man-hepp" RELATED [ChemIDplus:] synonym: "InChI=1/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWQRWREUZVRGI-QQABCQGCBP" RELATED InChIKey [ChEBI:] synonym: "L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-GLYCERO-D-MANNO-HEPTOPYRANOSE" RELATED [PDBeChem:] xref: Beilstein:4245601 "Beilstein Registry Number" xref: ChemIDplus:130272-67-2 "CAS Registry Number" xref: PDBeChem:GMH "PDBeChem" is_a: CHEBI:33918 ! aldoheptose [Term] id: CHEBI:42977 name: 25-hydroxycholesterol alt_id: CHEBI:37616 alt_id: CHEBI:385365 alt_id: CHEBI:42972 def: "A 25-hydroxy steroid that has formula C27H46O2." [] synonym: "25-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "5-Cholestene-3beta,25-diol" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "Cholest-5-ene-3beta,25-diol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,25-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=INBGSXNNRGWLJU-ZHHJOTBYBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2140-46-7 "CAS Registry Number" xref: KEGG COMPOUND:2140-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C15519 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010018 "LIPID MAPS instance" is_a: CHEBI:36864 ! 25-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:42989 name: 7beta-hydroxycholesterol alt_id: CHEBI:35351 alt_id: CHEBI:42983 alt_id: CHEBI:601186 def: "A 7beta-hydroxy steroid that has formula C27H46O2." [] synonym: "(3beta,7beta)-cholest-5-ene-3,7-diol" RELATED [ChemIDplus:] synonym: "7-HYDROXYCHOLESTEROL" RELATED [PDBeChem:] synonym: "7beta-hydroxycholesterol" EXACT [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "cholest-5-ene-3beta,7beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYXZMSRRJOYLLO-KGZHIOMZBE" RELATED InChIKey [ChEBI:] xref: Beilstein:3218479 "Beilstein Registry Number" xref: ChemIDplus:566-27-8 "CAS Registry Number" xref: LIPID MAPS:LMST01010047 "LIPID MAPS instance" xref: PDBeChem:HCR "PDBeChem" is_a: CHEBI:35349 ! 7beta-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:429931 name: N(7)-butyl-N(2)-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine alt_id: CHEBI:47124 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:42995 name: 2-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]thiazin-2-yl)-N-hydroxyacetamide is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:46899 ! benzothiazine [Term] id: CHEBI:42997 name: (2S)-1-(dimethylamino)-3-(4-\{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46908 ! imidazopyridine [Term] id: CHEBI:43000 name: guanosine 5'-[gamma-thio]triphosphate alt_id: CHEBI:42996 alt_id: CHEBI:5235 def: "A nucleoside triphosphate analogue that has formula C10H16N5O13P3S." [] synonym: "5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE" RELATED [PDBeChem:] synonym: "C10H16N5O13P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-Thio-GTP" RELATED [ChEBI:] synonym: "GTP gamma S" RELATED [ChemIDplus:] synonym: "GTP-gamma-S" RELATED [ChEBI:] synonym: "GTP-gamma-S" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-(gamma-S)triphosphate" RELATED [ChemIDplus:] synonym: "guanosine 5'-(tetrahydrogen 5-thiotriphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 5'-O-(3-thiotriphosphate)" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19,21,23-24H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XOFLBQFBSOEHOG-NOMFUYTLDT" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:37589-80-3 "CAS Registry Number" xref: KEGG COMPOUND:C01806 "KEGG COMPOUND" xref: PDBeChem:GSP "PDBeChem" is_a: CHEBI:37413 ! nucleoside triphosphate analogue relationship: has_functional_parent CHEBI:15996 ! GTP [Term] id: CHEBI:43007 name: 2-amino-5,6-dimethylbenzimidazole-1-pentanoic acid def: "A 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position." [] synonym: "5-(2-amino-5,6-dimethyl-1H-benzimidazol-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19N3O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)/f/h18H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ONFQTORHROMJSV-HEBYQKOSCB" RELATED InChIKey [ChEBI:] xref: CiteXplore:15788533 "PubMed citation" xref: PDB:1Y0L "PDB" is_a: CHEBI:23809 ! dimethylbenzimidazole is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:27822 ! 2-aminobenzimidazole relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:43010 name: N-(\{4-[2-(2-amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:43012 name: phenyl [1-(N-succinylamino)pentyl]phosphonate def: "A hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties." [] synonym: "4-({(1R)-1-[(R)-hydroxy(phenoxy)phosphoryl]pentyl}amino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1/f/h16,18,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJQWWGCHPFSERW-AFQPJRIFDR" RELATED InChIKey [ChEBI:] synonym: "phenyl[1-(n-succinylamino)pentyl]phosphonate" RELATED [ChEBI:] xref: CiteXplore:9753552 "PubMed citation" xref: PDB:1A0Q "PDB" xref: PDB:1EAP "PDB" xref: PDBeChem:HEP "PDBeChem" is_a: CHEBI:35735 ! dicarboxylic acid monoamide is_a: CHEBI:37592 ! organic phosphonate relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:43024 name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-3-\{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropyl]carbamate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:46940 ! indanes is_a: CHEBI:47020 ! tetrahydrofuryl ester [Term] id: CHEBI:43034 name: 7,8-didemethyl-8-hydroxy-5-deazariboflavin alt_id: CHEBI:37430 alt_id: CHEBI:43031 alt_id: CHEBI:49604 def: "Riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively." [] synonym: "1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" RELATED [PDBeChem:] synonym: "8-HDF" RELATED [ChEBI:] synonym: "8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE" RELATED [PDBeChem:] synonym: "8-hydroxy-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione" RELATED [IUPAC:] synonym: "8-hydroxy-5-deazaflavin" RELATED [ChemIDplus:] synonym: "C16H17N3O7" RELATED FORMULA [ChEBI:] synonym: "FO" RELATED [ChEBI:] synonym: "InChI=1/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=AUEILLWDYUBWCM-KSDLGILHDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:4580764 "Beilstein Registry Number" xref: ChemIDplus:37333-48-5 "CAS Registry Number" xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:11948155 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" xref: PDBeChem:FO1 "PDBeChem" xref: PDBeChem:HDF "PDBeChem" is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:17015 ! riboflavin relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:43035 name: (R)-hydratropic acid def: "A hydratropic acid that has formula C9H10O2." [] synonym: "(-)-Hydratropasaeure" RELATED [ChEBI:] synonym: "(-)-hydratropic acid" RELATED [ChEBI:] synonym: "(2R)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-phenylpropanoic acid" RELATED [ChEBI:] synonym: "(R)-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGCWEMNNLXISK-WHOHDODWDH" RELATED InChIKey [ChEBI:] synonym: "R-2-PHENYL-PROPRIONIC ACID" RELATED [PDBeChem:] xref: Beilstein:2207688 "Beilstein Registry Number" xref: Beilstein:3588791 "Beilstein Registry Number" xref: ChemIDplus:7782-26-5 "CAS Registry Number" xref: Gmelin:2404653 "Gmelin Registry Number" xref: PDBeChem:GRO "PDBeChem" is_a: CHEBI:48526 ! hydratropic acid relationship: is_enantiomer_of CHEBI:48527 ! (S)-hydratropic acid [Term] id: CHEBI:43042 name: L-histidine amide alt_id: CHEBI:21325 alt_id: CHEBI:43036 is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:24599 ! histidine derivative [Term] id: CHEBI:43043 name: hexadecane-1-sulfonic acid alt_id: CHEBI:32912 alt_id: CHEBI:43039 def: "An alkanesulfonic acid that has formula C16H34O3S." [] synonym: "1-hexadecanesulfonic acid" RELATED [ChemIDplus:] synonym: "1-HEXADECANOSULFONIC ACID" RELATED [PDBeChem:] synonym: "C16H34O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "cetylsulfonic acid" RELATED [ChemIDplus:] synonym: "hexadecane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecane-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSILHZFTFWOUJR-HCKMINDGCU" RELATED InChIKey [ChEBI:] xref: Beilstein:1789439 "Beilstein Registry Number" xref: ChemIDplus:6140-88-1 "CAS Registry Number" xref: PDBeChem:HDS "PDBeChem" is_a: CHEBI:47901 ! alkanesulfonic acid relationship: is_conjugate_acid_of CHEBI:32913 ! hexadecane-1-sulfonate [Term] id: CHEBI:4305 name: dacarbazine def: "A monocarboxylic acid amide that has formula C6H10N6O." [] synonym: "5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide" RELATED [ChemIDplus:] synonym: "5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N6O" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)N=Nc1[nH]cnc1C(N)=O" RELATED SMILES [ChEBI:] synonym: "Dacarbazine" EXACT [KEGG DRUG:] synonym: "Dtic-Dome (TN)" RELATED [KEGG DRUG:] synonym: "Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/f/h9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FDKXTQMXEQVLRF-HDAMEQSMCI" RELATED InChIKey [ChEBI:] xref: Beilstein:521487 "Beilstein Registry Number" xref: ChemIDplus:4342-03-4 "CAS Registry Number" xref: KEGG DRUG:4342-03-4 "CAS Registry Number" xref: KEGG DRUG:D00288 "KEGG DRUG" xref: NIST Chemistry WebBook:4342-03-4 "CAS Registry Number" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_parent_hydride CHEBI:35468 ! triazene [Term] id: CHEBI:43065 name: (S)-3-phenyllactic acid alt_id: CHEBI:21211 alt_id: CHEBI:43061 def: "A 3-phenyllactic acid that has formula C9H10O3." [] synonym: "(2S)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID" RELATED [PDBeChem:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-KMJKUPBBDH" RELATED InChIKey [ChEBI:] synonym: "L-(-)-3-phenyllactic acid" RELATED [ChemIDplus:] synonym: "L-3-phenyllactic acid" RELATED [ChEBI:] synonym: "L-beta-phenyllactic acid" RELATED [ChemIDplus:] synonym: "O[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2209792 "Beilstein Registry Number" xref: ChemIDplus:20312-36-1 "CAS Registry Number" xref: Gmelin:746971 "Gmelin Registry Number" xref: PDBeChem:HFA "PDBeChem" is_a: CHEBI:25998 ! 3-phenyllactic acid relationship: is_conjugate_acid_of CHEBI:32979 ! (S)-3-phenyllactate relationship: is_enantiomer_of CHEBI:32978 ! (R)-3-phenyllactic acid [Term] id: CHEBI:43081 name: 8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide def: "An optically active carboxylic acid also having amide and phosphonate functional groups." [] synonym: "(7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H29N2O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1/f/h24-25,28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKQZZKSBRCTCQU-KHEHIFOCDT" RELATED InChIKey [ChEBI:] synonym: "N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE" RELATED [PDBeChem:] synonym: "OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1" RELATED SMILES [ChEBI:] xref: CiteXplore:12948492 "PubMed citation" xref: PDB:1MH5 "PDB" xref: PDB:1MJ7 "PDB" xref: PDB:1MJJ "PDB" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:43088 name: N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine def: "A N(5)-[(hydroxyamino)(imino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h8-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-WOAODJTHDX" RELATED InChIKey [ChEBI:] synonym: "N(5)-(N-hydroxycarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-OMEGA-HYDROXY-L-ARGININE" RELATED [PDBeChem:] synonym: "N[C@@H](CCCNC(=N)NO)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4311588 "Beilstein Registry Number" xref: PDBeChem:HAR "PDBeChem" is_a: CHEBI:28538 ! N(omega)-hydroxy-L-arginine is_a: CHEBI:47827 ! N(5)-[(hydroxyamino)(imino)methyl]ornithine relationship: is_tautomer_of CHEBI:47819 ! N(5)-[amino(hydroxyimino)methyl]-L-ornithine [Term] id: CHEBI:43089 name: N-hydroxyguanidine alt_id: CHEBI:224599 synonym: "1-hydroxyguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH5N3O" RELATED FORMULA [ChEBI:] synonym: "Hydroxyguanidine" RELATED [ChemIDplus:] synonym: "InChI=1/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/f/h2,4H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFBHRSAKANVBKH-VAGMHOQLCA" RELATED InChIKey [ChEBI:] synonym: "N-HYDROXYGUANIDINE" EXACT [PDBeChem:] synonym: "NC(=N)NO" RELATED SMILES [ChEBI:] xref: Beilstein:1741719 "Beilstein Registry Number" xref: ChemIDplus:13115-21-4 "CAS Registry Number" xref: PDBeChem:HGU "PDBeChem" relationship: has_functional_parent CHEBI:42820 ! guanidine [Term] id: CHEBI:43092 name: (2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:43098 name: heptane alt_id: CHEBI:322086 alt_id: CHEBI:32891 alt_id: CHEBI:43095 def: "An alkane that has formula C7H16." [] synonym: "C7H16" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]5-CH3" RELATED [IUPAC:] synonym: "Heptan" RELATED [NIST Chemistry WebBook:] synonym: "heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMNFDUFMRHMDMM-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "n-heptane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1730763 "Beilstein Registry Number" xref: ChemIDplus:142-82-5 "CAS Registry Number" xref: Gmelin:49760 "Gmelin Registry Number" xref: NIST Chemistry WebBook:142-82-5 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:43104 name: alpha-L-gulose alt_id: CHEBI:37705 alt_id: CHEBI:43099 def: "A L-gulopyranose that has formula C6H12O6." [] synonym: "alpha-L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-BYIBVSMXBZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1723627 "Beilstein Registry Number" xref: PDBeChem:GUP "PDBeChem" is_a: CHEBI:37704 ! L-gulopyranose relationship: is_enantiomer_of CHEBI:37692 ! alpha-D-gulose [Term] id: CHEBI:43121 name: [(1R,4S,6S)-6-hydroxy-4-(thymin-1-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate is_a: CHEBI:25381 ! monoalkyl phosphate relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:43123 name: 4-(diphenylmethoxy)-1-[3-(1H-tetrazol-5-yl)propyl]piperidine is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35689 ! tetrazoles [Term] id: CHEBI:43124 name: 8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)oxy]propyl}carbamate is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35915 ! sterol ester [Term] id: CHEBI:43125 name: 8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-alpha-D-ribofuranosyl)oxy]propyl}carbamate is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35915 ! sterol ester [Term] id: CHEBI:43126 name: N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine is_a: CHEBI:24599 ! histidine derivative is_a: CHEBI:47017 ! tetrahydrofuranol is_a: CHEBI:47023 ! alkyltetrahydrofuran [Term] id: CHEBI:431293 name: (5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid alt_id: CHEBI:41824 is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:43130 name: N(6)-(furan-2-ylmethyl)adenine is_a: CHEBI:24129 ! furans relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:43136 name: 2,2'-dithiodiethanol alt_id: CHEBI:32887 alt_id: CHEBI:43132 def: "An organic disulfide that has formula C4H10O2S2." [] synonym: "2,2'-disulfanediyldiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-dithiobisethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dithiodiethanol" EXACT [NIST Chemistry WebBook:] synonym: "2-HYDROXYETHYL DISULFIDE" RELATED [PDBeChem:] synonym: "3,4-dithia-1,6-hexanediol" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyethyl disulfide" RELATED [ChemIDplus:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KYNFOMQIXZUKRK-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "OCCSSCCO" RELATED SMILES [ChEBI:] xref: ChemIDplus:1735851 "Beilstein Registry Number" xref: ChemIDplus:1892-29-1 "CAS Registry Number" xref: Gmelin:2928 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1892-29-1 "CAS Registry Number" xref: PDBeChem:HED "PDBeChem" is_a: CHEBI:35489 ! organic disulfide [Term] id: CHEBI:43141 name: 3-hydroxypropoxy group synonym: "3-hydroxypropoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7O2" RELATED FORMULA [ChEBI:] synonym: "HYDROXYPROPYLOXY GROUP" RELATED [PDBeChem:] xref: PDBeChem:HPG "PDBeChem" is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16109 ! propane-1,3-diol [Term] id: CHEBI:43144 name: L-gamma-glutamyl-S-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-cysteinylglycine is_a: CHEBI:32711 ! 4-hydroxynonenal glutathione conjugate [Term] id: CHEBI:43149 name: 1-(1-hydroxyisoquinoline-5-sulfonyl)-1,4-diazepane is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:46946 ! N-sulfonyldiazepane [Term] id: CHEBI:4315 name: danazol alt_id: CHEBI:505364 alt_id: CHEBI:554019 def: "A 17beta-hydroxy steroid that has formula C22H27NO2." [] synonym: "[1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]5(C)[C@@]2([H])CC[C@@]5(O)C#C" RELATED SMILES [ChEBI:] synonym: "C22H27NO2" RELATED FORMULA [KEGG DRUG:] synonym: "Cyclomen" RELATED BRAND_NAME [DrugBank:] synonym: "danazol" RELATED INN [KEGG DRUG:] synonym: "danazolum" RELATED INN [ChemIDplus:] synonym: "Danocrine" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POZRVZJJTULAOH-LHZXLZLDBO" RELATED InChIKey [ChEBI:] xref: Beilstein:4851114 "Beilstein Registry Number" xref: ChEMBL:17929794 "PubMed citation" xref: ChEMBL:18834112 "PubMed citation" xref: ChemIDplus:17230-88-5 "CAS Registry Number" xref: DrugBank:DB01406 "DrugBank" xref: KEGG DRUG:D00289 "KEGG DRUG" xref: Patent:GB905844 "Patent" xref: Patent:US3135743 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:50751 ! anti-estrogen [Term] id: CHEBI:43164 name: L-homoserine lactone group alt_id: CHEBI:30658 alt_id: CHEBI:43161 synonym: "-Hse>" RELATED [JCBN:] synonym: "-Hsl" RELATED [JCBN:] synonym: "[(3S)-2-oxotetrahydrofuran-3-yl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] synonym: "HOMOSERINE LACTONE" RELATED [PDBeChem:] xref: PDBeChem:HSL "PDBeChem" is_a: CHEBI:33456 ! organoheteryl group [Term] id: CHEBI:4317 name: dantrolene def: "The (furfurylideneamino)hydantoin resulting from the condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. It is a direct-acting skeletal muscle relaxant, and is used as the hemiheptahydrate of the sodium salt for the treatment of malignant hyperthermia, a rare but potentially fatal syndrome associated with general anaesthesia in which a rapid increase in calcium concentration in muscle cytoplasm results in a series of metabolic disturbances, for the relief of chronic, severe spasticity, and for the control of muscle spasm in the treatment of tetanus." [] synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin" RELATED [ChemIDplus:] synonym: "1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)NC2=O)o1" RELATED SMILES [ChEBI:] synonym: "C14H10N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dantrolene" EXACT [KEGG COMPOUND:] synonym: "dantrolene" RELATED INN [ChemIDplus:] synonym: "dantroleno" RELATED INN [ChemIDplus:] synonym: "dantrolenum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOMQRBLCMDCEG-WYUMXYHSCA" RELATED InChIKey [ChEBI:] xref: Beilstein:705189 "Beilstein Registry Number" xref: ChemIDplus:7261-97-4 "CAS Registry Number" xref: DrugBank:DB01219 "DrugBank" xref: KEGG COMPOUND:7261-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C06939 "KEGG COMPOUND" xref: KEGG DRUG:D02347 "KEGG DRUG" xref: Patent:NL6612588 "Patent" xref: Patent:US3415821 "Patent" is_a: CHEBI:24628 ! imidazolidine-2,4-dione is_a: CHEBI:38532 ! hydrazone relationship: has_role CHEBI:51371 ! muscle relaxant relationship: is_conjugate_acid_of CHEBI:59697 ! dantrolene(1-) [Term] id: CHEBI:43176 name: hydroxy group alt_id: CHEBI:24706 alt_id: CHEBI:43171 synonym: "-OH" RELATED [IUPAC:] synonym: "HO" RELATED FORMULA [ChEBI:] synonym: "hydroxy" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROXY GROUP" EXACT [PDBeChem:] synonym: "hydroxyl" RELATED [ChEBI:] synonym: "hydroxyl group" RELATED [ChEBI:] synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:HYD "PDBeChem" is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:43179 name: 5-methyl-5-(4-phenoxyphenyl)barbituric acid alt_id: CHEBI:33200 alt_id: CHEBI:391904 alt_id: CHEBI:43175 def: "A barbiturate that has formula C17H14N2O4." [] synonym: "5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE" RELATED [PDBeChem:] synonym: "5-methyl-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14N2O4" RELATED FORMULA [ChEBI:] synonym: "CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)/f/h18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTBMLCLTYAPKIF-VEWCPZSHCR" RELATED InChIKey [ChEBI:] xref: Beilstein:8924544 "Beilstein Registry Number" xref: PDBeChem:HQQ "PDBeChem" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:4318 name: dantrolene sodium (anhydrous) def: "The anhydrous sodium salt of dantrolene. Note that the hemiheptahydrate of the sodium salt is commonly called dantrolene sodium and is used as a centrally acting muscle relaxant." [] synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin sodium" RELATED [ChemIDplus:] synonym: "[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:] synonym: "anhydrous dantrolene sodium" RELATED [ChEBI:] synonym: "C14H9N4NaO5" RELATED FORMULA [ChEBI:] synonym: "dantrolene sodium" RELATED [ChemIDplus:] synonym: "Dantrolene sodium anhydrous" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/fC14H9N4O5.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KSRLIXGNPXAZHD-WWKGQRPDCN" RELATED InChIKey [ChEBI:] synonym: "sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5698800 "Beilstein Registry Number" xref: ChemIDplus:14663-23-1 "CAS Registry Number" xref: KEGG COMPOUND:14663-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C07933 "KEGG COMPOUND" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59697 ! dantrolene(1-) [Term] id: CHEBI:43186 name: 5-hydroxy-D-tryptophan def: "A 5-hydroxytryptophan that has formula C11H12N2O3." [] synonym: "(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxytryptophan D-form" RELATED [ChemIDplus:] synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:] synonym: "D-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDCYZAJDBXYCGN-FWAJJZRJDS" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:88201 "Beilstein Registry Number" xref: ChemIDplus:4350-07-6 "CAS Registry Number" xref: PDBeChem:HRP "PDBeChem" is_a: CHEBI:28171 ! 5-hydroxytryptophan relationship: is_enantiomer_of CHEBI:17780 ! 5-hydroxy-L-tryptophan [Term] id: CHEBI:43193 name: N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N(1)-((1S)-4-ethoxy-4-oxo-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-L-leucinamide is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:43197 name: (R)-3-hydroxylauric acid alt_id: CHEBI:36209 alt_id: CHEBI:43191 def: "A 3-hydroxylauric acid that has formula C12H24O3." [] synonym: "(3R)-3-HYDROXYDODECANOIC ACID" RELATED [PDBeChem:] synonym: "(3R)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUCMKTPAZLSKTL-JRSOHDAHDN" RELATED InChIKey [ChEBI:] xref: Beilstein:3603676 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050251 "LIPID MAPS instance" xref: PDBeChem:HXD "PDBeChem" is_a: CHEBI:36206 ! 3-hydroxylauric acid relationship: is_enantiomer_of CHEBI:36210 ! (S)-3-hydroxylauric acid [Term] id: CHEBI:43206 name: (4-amino-2-methylpyrimidin-5-yl)methanol is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:43207 name: N-(4-\{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:4321 name: daphnetoxin def: "A daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae." [] synonym: "(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one" RELATED [ChEBI:] synonym: "(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@]11O[C@@]3(O[C@H]2[C@](C[C@H]1C)(O3)C(C)=C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C27H30O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGEROVMQYFTBDI-FFIGBMOQBO" RELATED InChIKey [ChEBI:] xref: Beilstein:4281932 "Beilstein Registry Number" xref: ChemIDplus:28164-88-7 "CAS Registry Number" xref: CiteXplore:17673184 "PubMed citation" xref: CiteXplore:19362137 "PubMed citation" xref: KEGG COMPOUND:28164-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C09080 "KEGG COMPOUND" is_a: CHEBI:23847 ! diterpene alkaloid relationship: has_functional_parent CHEBI:36058 ! daphnane [Term] id: CHEBI:43214 name: 2'-(3-iodo-4-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46884 ! bibenzimidazole is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:43219 name: (2E,4R)-4-hydroxynon-2-enal def: "The R stereoisomer of (E)-4-hydroxynon-2-enal." [] synonym: "(2E,4R)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,4R)-4-HYDROXYNON-2-ENAL" EXACT [PDBeChem:] synonym: "[H]C(=O)\\C=C\\[C@H](O)CCCCC" RELATED SMILES [ChEBI:] synonym: "C9H16O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVJFIQYAHPMBBX-VPIOIWJLBJ" RELATED InChIKey [ChEBI:] synonym: "R-HNE" RELATED [ChEBI:] xref: Beilstein:4660015 "Beilstein Registry Number" xref: CiteXplore:16603628 "PubMed citation" xref: PDBeChem:HNE "PDBeChem" is_a: CHEBI:58968 ! (E)-4-hydroxynon-2-enal relationship: is_enantiomer_of CHEBI:58967 ! (2E,4S)-4-hydroxynon-2-enal [Term] id: CHEBI:43229 name: (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal is_a: CHEBI:26282 ! propanals is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:4325 name: dapsone alt_id: CHEBI:226356 def: "Diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy." [] synonym: "1,1'-sulfonylbis(4-aminobenzene)" RELATED [ChemIDplus:] synonym: "4,4'-dapsone" RELATED [ChemIDplus:] synonym: "4,4'-diaminodiphenyl sulfone" RELATED [ChemIDplus:] synonym: "4,4'-sulfonylbisaniline" RELATED [ChemIDplus:] synonym: "4,4'-Sulfonylbisbenzenamine" RELATED [KEGG COMPOUND:] synonym: "4,4'-sulfonyldianiline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-amino-benzenesulfonyl)-phenylamine" RELATED [ChEMBL:] synonym: "4-(4-aminophenylsulfonyl)aniline" RELATED [ChEMBL:] synonym: "4-(4-aminophenylsulfonyl)benzenamine" RELATED [ChEMBL:] synonym: "4-aminophenyl sulfone" RELATED [ChemIDplus:] synonym: "bis(4-aminophenyl)sulfone" RELATED [ChEMBL:] synonym: "Bis(p-aminophenyl) sulfone" RELATED [ChemIDplus:] synonym: "C12H12N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "DADPS" RELATED [ChEBI:] synonym: "dapsona" RELATED INN [ChemIDplus:] synonym: "dapsone" RELATED INN [ChEBI:] synonym: "Dapsone" EXACT [KEGG COMPOUND:] synonym: "DAPSONE" EXACT [ChEMBL:] synonym: "dapsonum" RELATED INN [ChemIDplus:] synonym: "DDS" RELATED [ChEBI:] synonym: "Diaphenylsulfone" RELATED [KEGG COMPOUND:] synonym: "DIAPHENYLSULFONE" RELATED [ChEMBL:] synonym: "InChI=1/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MQJKPEGWNLWLTK-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "p,p'-diaminodiphenyl sulfone" RELATED [NIST Chemistry WebBook:] synonym: "p,p-sulphonylbisbenzamine" RELATED [NIST Chemistry WebBook:] synonym: "p,p-sulphonylbisbenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "p-aminophenyl sulfone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:788055 "Beilstein Registry Number" xref: ChemIDplus:80-08-0 "CAS Registry Number" xref: DrugBank:DB00250 "DrugBank" xref: KEGG COMPOUND:80-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C07666 "KEGG COMPOUND" xref: KEGG DRUG:D00592 "KEGG DRUG" xref: NIST Chemistry WebBook:80-08-0 "CAS Registry Number" xref: Patent:FR829926 "Patent" is_a: CHEBI:35850 ! sulfone relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35816 ! leprostatic drug relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:43250 name: 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:432510 name: 1-(3-\{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone alt_id: CHEBI:43525 is_a: CHEBI:48382 ! imidazopyridazine [Term] id: CHEBI:43253 name: 3-isobutyl-1-methyl-9H-xanthine def: "A 3-isobutyl-1-methylxanthine that has formula C10H14N4O2." [] synonym: "1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:] synonym: "3-ISOBUTYL-1-METHYLXANTHINE" RELATED [PDBeChem:] synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=APIXJSLKIYYUKG-XWKXFZRBCD" RELATED InChIKey [ChEBI:] xref: Beilstein:3555164 "Beilstein Registry Number" xref: PDBeChem:IBM "PDBeChem" is_a: CHEBI:48518 ! 3-isobutyl-1-methylxanthine relationship: has_functional_parent CHEBI:17712 ! 9H-xanthine relationship: is_tautomer_of CHEBI:34795 ! 3-isobutyl-1-methyl-7H-xanthine [Term] id: CHEBI:43254 name: (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one is_a: CHEBI:38337 ! pyrimidone relationship: is_tautomer_of CHEBI:17568 ! uracil [Term] id: CHEBI:43258 name: (5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione is_a: CHEBI:48384 ! triazolopyridazine [Term] id: CHEBI:43261 name: isobutylbenzene alt_id: CHEBI:33181 alt_id: CHEBI:422229 alt_id: CHEBI:43255 def: "An alkylbenzene that has formula C10H14." [] synonym: "(2-methylpropyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1-phenyl-2-methylpropane" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-1-phenylpropane" RELATED [NIST Chemistry WebBook:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KXUHSQYYJYAXGZ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "ISOBUTYLBENZENE" EXACT [PDBeChem:] synonym: "isobutylbenzene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1852218 "Beilstein Registry Number" xref: ChemIDplus:538-93-2 "CAS Registry Number" xref: Gmelin:261101 "Gmelin Registry Number" xref: NIST Chemistry WebBook:538-93-2 "CAS Registry Number" xref: PDBeChem:I4B "PDBeChem" is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:43272 name: (4R,5Z)-5-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole is_a: CHEBI:38306 ! imidazole-4-carboxylic acid [Term] id: CHEBI:43275 name: hexadecane-1-sulfonyl fluoride alt_id: CHEBI:254097 alt_id: CHEBI:32911 alt_id: CHEBI:43273 def: "An acyl fluoride that has formula C16H33FO2S." [] synonym: "1-hexadecanesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "1-HEXADECYLSULFONYL FLUORIDE" RELATED [PDBeChem:] synonym: "C16H33FO2S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(F)(=O)=O" RELATED SMILES [ChEBI:] synonym: "hexadecane-1-sulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecanesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "InChI=1/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QIVFMUVBIHIZAM-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:4411921 "Beilstein Registry Number" xref: ChemIDplus:86855-26-7 "CAS Registry Number" xref: PDBeChem:HSF "PDBeChem" is_a: CHEBI:38110 ! acyl fluoride relationship: has_functional_parent CHEBI:43043 ! hexadecane-1-sulfonic acid [Term] id: CHEBI:43278 name: (1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol def: "A gamma-aminobutyric acid-based hapten where a 4-substituted benzoyl group is attached to nitrogen." [] synonym: "4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]benzoyl}amino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H27NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1/f/h24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=OBWILOKKNDYPLX-VJBMMGRPDE" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: CiteXplore:9305839 "PubMed citation" xref: PDB:1AXS "PDB" is_a: CHEBI:23480 ! cyclohexanols is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:16865 ! gamma-aminobutyric acid relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:43279 name: 4-(6-imidazolidin-2-yl-1H,3'H-2,5'-bibenzimidazol-2'-yl)phenol is_a: CHEBI:33853 ! phenols is_a: CHEBI:38261 ! imidazolidines is_a: CHEBI:46884 ! bibenzimidazole [Term] id: CHEBI:432795 name: 2-(\{3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid alt_id: CHEBI:46142 is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:38337 ! pyrimidone relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:43291 name: L-erythro-isocitric acid alt_id: CHEBI:30888 alt_id: CHEBI:43289 def: "An isocitric acid that has formula C6H8O7." [] synonym: "(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-3,4-dideoxy-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1/f/h7,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODBLHEXUDAPZAU-OOWSLLAIDE" RELATED InChIKey [ChEBI:] synonym: "O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1727949 "Beilstein Registry Number" is_a: CHEBI:30887 ! isocitric acid relationship: is_conjugate_acid_of CHEBI:30897 ! L-erythro-isocitrate(3-) relationship: is_enantiomer_of CHEBI:160 ! D-erythro-isocitric acid [Term] id: CHEBI:43295 name: indoline alt_id: CHEBI:33071 alt_id: CHEBI:43292 alt_id: CHEBI:471711 def: "An indole that has formula C8H9N." [] synonym: "2,3-dihydro-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1Cc2ccccc2N1" RELATED SMILES [ChEBI:] synonym: "C8H9N" RELATED FORMULA [ChEBI:] synonym: "dihydroindole" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LPAGFVYQRIESJQ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "INDOLINE" EXACT [PDBeChem:] xref: Beilstein:111915 "Beilstein Registry Number" xref: ChEMBL:17378546 "PubMed citation" xref: ChemIDplus:496-15-1 "CAS Registry Number" xref: Gmelin:27284 "Gmelin Registry Number" xref: NIST Chemistry WebBook:496-15-1 "CAS Registry Number" xref: PDBeChem:IDM "PDBeChem" is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:43299 name: 6-(3-hydroxypropyl)thymine relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:433 name: [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine def: "A dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage." [] synonym: "(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine" RELATED [KEGG COMPOUND:] synonym: "4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10?,11-,12?/m0/s1/f/h17,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=LNRYWMBIOOXPID-XOXPVMSNDK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C01314 "KEGG COMPOUND" is_a: CHEBI:46761 ! dipeptide relationship: has_part CHEBI:32434 ! L-alanino group [Term] id: CHEBI:43304 name: (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one is_a: CHEBI:48589 ! piperidone is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:4331 name: dauricine alt_id: CHEBI:623225 def: "An isoquinoline alkaloid that has formula C38H44N2O6." [] synonym: "4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H44N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "Dauricine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQASRZOCERRGBL-ROJLCIKYBP" RELATED InChIKey [ChEBI:] xref: Beilstein:75683 "Beilstein Registry Number" xref: ChemIDplus:524-17-4 "CAS Registry Number" xref: KEGG COMPOUND:524-17-4 "CAS Registry Number" xref: KEGG COMPOUND:C09419 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:433108 name: N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide alt_id: CHEBI:40984 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48738 ! piperidinesulfonamide relationship: has_functional_parent CHEBI:29368 ! sulfamide [Term] id: CHEBI:43313 name: N-[(1R)-2-\{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl}-1-(cyclohexylmethyl)-2-oxoethyl]glycine is_a: CHEBI:24436 ! guanidines is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48592 ! piperidinecarboxamide [Term] id: CHEBI:43314 name: (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48384 ! triazolopyridazine [Term] id: CHEBI:433309 name: 5-(2,5-dichlorophenyl)furan-2-carboxylic acid alt_id: CHEBI:47408 is_a: CHEBI:36055 ! furoic acid is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:43332 name: 1-deoxy-1-\{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino}-D-ribitol is_a: CHEBI:22532 ! aminouracil relationship: has_functional_parent CHEBI:15963 ! D-ribitol relationship: has_functional_parent CHEBI:44976 ! phosphonic acid relationship: is_tautomer_of CHEBI:40193 ! 1-deoxy-1-{[2,6-dioxo-5-(5-phosphonopentyl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol [Term] id: CHEBI:43344 name: N-[(1S)-1-\{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38830 ! 1-benzofurans is_a: CHEBI:48100 ! pyridinesulfonamide is_a: CHEBI:48105 ! azepine [Term] id: CHEBI:43353 name: 2'-deoxy-5-methylisocytidylic acid is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate relationship: has_functional_parent CHEBI:55502 ! 2-amino-4-hydroxypyrimidine [Term] id: CHEBI:43362 name: immucillin H def: "A dihydroxypyrrolidine that has formula C11H14N4O4." [] synonym: "(1S)-1,4-dideoxy-4-imino-(9-deazahypoxanthin-9-yl)-D-ribitol" RELATED [IUPAC:] synonym: "(2R,3R,4S,5S)-2-(hydroxymethyl)-5-(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol" RELATED [PDBeChem:] synonym: "1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL" RELATED [PDBeChem:] synonym: "7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N4O4" RELATED FORMULA [ChemIDplus:] synonym: "Fodosine" RELATED [ChemIDplus:] synonym: "Forodesine" RELATED [ChemIDplus:] synonym: "Immucillin-H" RELATED [ChemIDplus:] synonym: "InChI=1/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=IWKXDMQDITUYRK-BGYILSEEDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:8574770 "Beilstein Registry Number" xref: ChemIDplus:209799-67-7 "CAS Registry Number" xref: PDBeChem:IMH "PDBeChem" is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:43364 name: [(2R,3R,4S,5S)-5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:43367 name: (4Z)-2-methyl-5-methylidenepyrimidin-4(5H)-imine is_a: CHEBI:48469 ! pyrimidinimine [Term] id: CHEBI:43368 name: N(2)-(cyclohexylsulfonyl)-N-[(1R)-1-(piperidin-1-ylcarbonyl)-3-(pyridinium-4-ylamino)propyl]glycinamide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:43374 name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}glycine is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:43385 name: 5-(2-methylpiperazine-1-sulfonyl)isoquinoline alt_id: CHEBI:257415 def: "A N-sulfonylpiperazine that has formula C14H17N3O2S." [] synonym: "1-(5-Isoquinolinesulfonyl)-2-methylpiperazine" RELATED [ChemIDplus:] synonym: "1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE" RELATED [PDBeChem:] synonym: "1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine" RELATED [ChemIDplus:] synonym: "5-(2-methylpiperazine-1-sulfonyl)isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N3O2S" RELATED FORMULA [ChemIDplus:] synonym: "CC1CNCCN1S(=O)(=O)c1cccc2cnccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDVFVCGFMNCYPV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:5482740 "Beilstein Registry Number" xref: ChemIDplus:84477-87-2 "CAS Registry Number" xref: PDBeChem:IQP "PDBeChem" is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:46918 ! N-sulfonylpiperazine relationship: has_role CHEBI:37700 ! protein kinase C inhibitor [Term] id: CHEBI:43394 name: alpha-L-iduronic acid def: "A L-idopyranuronic acid that has formula C6H10O7." [] synonym: "alpha-L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-FOWWPEFXDO" RELATED InChIKey [ChEBI:] synonym: "L-IDURONIC ACID" RELATED [PDBeChem:] synonym: "O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:IDR "PDBeChem" is_a: CHEBI:47903 ! L-idopyranuronic acid [Term] id: CHEBI:43395 name: (1S)-1-(9-deazahypoxanthin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol 5-phosphate is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:43398 name: 2'-(3-iodophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46884 ! bibenzimidazole is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:43401 name: benzyl \{(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl}carbamate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:43403 name: N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide is_a: CHEBI:48590 ! hydroxypiperidine relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:43406 name: (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:43411 name: 3,4-didehydro-N(4)-deethylbrinzolamide synonym: "4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE" RELATED [PDBeChem:] synonym: "C10H15N3O5S3" RELATED FORMULA [ChEBI:] synonym: "COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JWGVKMKDRPFFRV-GAJRPKRDCP" RELATED InChIKey [ChEBI:] xref: PDBeChem:INM "PDBeChem" relationship: has_functional_parent CHEBI:3176 ! brinzolamide [Term] id: CHEBI:43413 name: (5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:48384 ! triazolopyridazine [Term] id: CHEBI:43415 name: dexibuprofen alt_id: CHEBI:35706 alt_id: CHEBI:417909 alt_id: CHEBI:43412 alt_id: CHEBI:606547 def: "An ibuprofen that has formula C13H18O2." [] synonym: "(+)-(S)-p-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI:] synonym: "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "d-ibuproten" RELATED [ChemIDplus:] synonym: "Dexibuprofen" EXACT [ChemIDplus:] synonym: "IBUPROFEN" RELATED [PDBeChem:] synonym: "InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEFNNWSXXWATRW-RILOQBQWDD" RELATED InChIKey [ChEBI:] xref: Beilstein:3590020 "Beilstein Registry Number" xref: Beilstein:3590022 "Beilstein Registry Number" xref: ChemIDplus:51146-56-6 "CAS Registry Number" xref: KEGG DRUG:D03715 "KEGG DRUG" xref: PDBeChem:IBP "PDBeChem" is_a: CHEBI:5855 ! ibuprofen relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: is_enantiomer_of CHEBI:47835 ! levibuprofen [Term] id: CHEBI:43419 name: isoursodeoxycholic acid alt_id: CHEBI:36236 alt_id: CHEBI:43417 def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." [] synonym: "(3beta,5beta,7beta)-3,7-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3beta,7beta-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-SHGVISIFDX" RELATED InChIKey [ChEBI:] synonym: "ISO-URSODEOXYCHOLIC ACID" RELATED [PDBeChem:] synonym: "isoursodeoxycholic acid" EXACT [ChemIDplus:] xref: Beilstein:4710930 "Beilstein Registry Number" xref: ChemIDplus:78919-26-3 "CAS Registry Number" xref: LIPID MAPS:LMST04010035 "LIPID MAPS instance" xref: PDBeChem:IU5 "PDBeChem" is_a: CHEBI:23775 ! dihydroxy-5beta-cholanic acid [Term] id: CHEBI:43424 name: 9-cyclopentyl-6-\{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile alt_id: CHEBI:416824 def: "An aminopurine that has formula C25H32N8O." [] synonym: "9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile" RELATED [ChEBI:] synonym: "9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE" RELATED [PDBeChem:] synonym: "C25H32N8O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWGLHPDSAYQVRM-LBOYIXSDCK" RELATED InChIKey [ChEBI:] synonym: "NVP-ABJ688" RELATED [PDB:] xref: PDBeChem:IHJ "PDBeChem" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:22527 ! aminopurine is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:434313 name: N-(4-\{1-[4-(4-acetylpiperazin-1-yl)-trans-cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide alt_id: CHEBI:43690 is_a: CHEBI:38669 ! pyrazolopyrimidine is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46917 ! N-carbonylpiperazine is_a: CHEBI:46921 ! indolecarboxamide [Term] id: CHEBI:43433 name: L-alloisoleucine alt_id: CHEBI:184681 alt_id: CHEBI:21220 alt_id: CHEBI:43430 alt_id: CHEBI:43443 def: "An alloisoleucine that has formula C6H13NO2." [] synonym: "(2S,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "allo-L-isoleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGPKZVBTJJNPAG-SVYSLEGQDT" RELATED InChIKey [ChEBI:] synonym: "L-alloisoleucine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1509-34-8 "CAS Registry Number" xref: ChemIDplus:1721791 "Beilstein Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:22359 ! alloisoleucine relationship: is_enantiomer_of CHEBI:20899 ! D-alloisoleucine [Term] id: CHEBI:434357 name: N-(4-\{4-amino-1-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide alt_id: CHEBI:43693 is_a: CHEBI:38669 ! pyrazolopyrimidine is_a: CHEBI:46921 ! indolecarboxamide is_a: CHEBI:46942 ! oxanes is_a: CHEBI:48585 ! heteroarylpiperidine [Term] id: CHEBI:43438 name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-\{4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37716 ! mixed diacylamine is_a: CHEBI:46969 ! benzoxazine is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:43439 name: (5S)-5,6-dihydro-5-iodopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38337 ! pyrimidone [Term] id: CHEBI:43445 name: (+)-aristolochene alt_id: CHEBI:32418 alt_id: CHEBI:43441 def: "An aristolochene that has formula C15H24." [] synonym: "(+)-Aristolochene" EXACT [KEGG COMPOUND:] synonym: "(1S,7S,8aR)-aristolochene" RELATED [ChEBI:] synonym: "(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "7betaH-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Aristolochene" RELATED [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YONHOSLUBQJXPR-KCQAQPDRBL" RELATED InChIKey [ChEBI:] xref: Beilstein:3588801 "Beilstein Registry Number" xref: KEGG COMPOUND:123408-96-8 "CAS Registry Number" xref: KEGG COMPOUND:C02004 "KEGG COMPOUND" is_a: CHEBI:36529 ! aristolochene relationship: is_enantiomer_of CHEBI:18027 ! (-)-aristolochene [Term] id: CHEBI:434474 name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine alt_id: CHEBI:42459 is_a: CHEBI:46699 ! pyrazolopyridine is_a: CHEBI:48383 ! pyrazolopyridazine [Term] id: CHEBI:43448 name: iodo group synonym: "-I" RELATED [IUPAC:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "iodo" EXACT IUPAC_NAME [IUPAC:] synonym: "IODO GROUP" EXACT [PDBeChem:] xref: PDBeChem:IDO "PDBeChem" is_a: CHEBI:47854 ! halo group relationship: is_substituent_group_from CHEBI:43451 ! hydrogen iodide [Term] id: CHEBI:43451 name: hydrogen iodide alt_id: CHEBI:5591 def: "A diatomic molecule containing covalently bonded hydrogen and iodine atoms." [] synonym: "[HI]" RELATED [IUPAC:] synonym: "HI" RELATED [KEGG COMPOUND:] synonym: "HI" RELATED [IUPAC:] synonym: "HI" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "hydriodic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogeniodid" RELATED [ChEBI:] synonym: "hydroiodic acid" RELATED [ChemIDplus:] synonym: "I[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HI/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMBWDFGMSWQBCA-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "iodane" EXACT IUPAC_NAME [IUPAC:] synonym: "iodidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "iodure d'hydrogene" RELATED [ChEBI:] synonym: "Iodwasserstoff" RELATED [ChEBI:] synonym: "Jodwasserstoff" RELATED [ChEBI:] synonym: "Wasserstoffiodid" RELATED [ChEBI:] xref: ChemIDplus:10034-85-2 "CAS Registry Number" xref: Gmelin:814 "Gmelin Registry Number" xref: KEGG COMPOUND:C05590 "KEGG COMPOUND" xref: NIST Chemistry WebBook:10034-85-2 "CAS Registry Number" is_a: CHEBI:37140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:16382 ! iodide relationship: is_conjugate_base_of CHEBI:50317 ! iodonium [Term] id: CHEBI:434571 name: (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one alt_id: CHEBI:47186 is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:50523 ! butenolide [Term] id: CHEBI:43461 name: (4Z)-5-methylidene-2-(trifluoromethyl)pyrimidin-4(5H)-imine is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48469 ! pyrimidinimine [Term] id: CHEBI:43466 name: (1R,2R,3S,4R,6S)-4,6-diamino-2-\{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-(2-\{[(3R)-piperidin-3-ylmethyl]amino}ethyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside is_a: CHEBI:47779 ! aminoglycoside [Term] id: CHEBI:43467 name: immucillin G alt_id: CHEBI:554608 def: "A dihydroxypyrrolidine that has formula C11H15N5O4." [] synonym: "(1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-D-ribitol" RELATED [IUPAC:] synonym: "1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL" RELATED [PDBeChem:] synonym: "2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N5O4" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1/f/h16H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KBIDJCVAURJXFG-XLIDLVETDE" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8581250 "Beilstein Registry Number" xref: PDBeChem:IMG "PDBeChem" is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:43468 name: (2R,3S)-3-isopropylmalic acid alt_id: CHEBI:35122 alt_id: CHEBI:43465 alt_id: CHEBI:478560 def: "A 3-isopropylmalic acid that has formula C7H12O5." [] synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "2-D-threo-hydroxy-3-carboxyisocaproic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNQHMTFBUSSBJQ-JZVDKIIODK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35114 ! 3-isopropylmalic acid relationship: is_conjugate_acid_of CHEBI:35121 ! (2R,3S)-3-isopropylmalate(2-) [Term] id: CHEBI:43474 name: hydrogenphosphate alt_id: CHEBI:243379 alt_id: CHEBI:29139 alt_id: CHEBI:43470 def: "A phosphate ion that has formula HO4P." [] synonym: "[P(OH)O3](2-)" RELATED [MolBase:] synonym: "[PO3(OH)](2-)" RELATED [IUPAC:] synonym: "HO4P" RELATED FORMULA [ChEBI:] synonym: "HPO4(2-)" RELATED [IUPAC:] synonym: "hydrogen phosphate" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROGENPHOSPHATE ION" RELATED [PDBeChem:] synonym: "hydrogentetraoxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2/fHO4P/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NBIIXXVUZAFLBC-CCWBEWRDCN" RELATED InChIKey [ChEBI:] synonym: "INORGANIC PHOSPHATE GROUP" RELATED [PDBeChem:] synonym: "OP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1998 "Gmelin Registry Number" xref: MolBase:1628 "MolBase" xref: PDBeChem:IPS "PDBeChem" xref: PDBeChem:PI "PDBeChem" is_a: CHEBI:35780 ! phosphate ion relationship: is_conjugate_acid_of CHEBI:18367 ! phosphate(3-) relationship: is_conjugate_base_of CHEBI:39745 ! dihydrogenphosphate [Term] id: CHEBI:43485 name: \{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]-1,2-thiazol-2(1H)-yl}acetic acid is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:37716 ! mixed diacylamine is_a: CHEBI:48903 ! naphthothiazole relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:43487 name: (2S)-2-\{(R)-carboxy[(2-thienylacetyl)amino]methyl}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:46975 ! 1,3-thiazine is_a: CHEBI:46978 ! thiazinemonocarboxylic acid [Term] id: CHEBI:4349 name: decanoyl-[acyl-carrier protein] synonym: "C10H19OSR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "Decanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "Decanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05755 "KEGG COMPOUND" xref: LIPID MAPS:LMFA07060013 "LIPID MAPS instance" is_a: CHEBI:16018 ! acyl-[acyl-carrier protein] relationship: has_part CHEBI:23574 ! decanoyl group [Term] id: CHEBI:43497 name: N(1)-[(3R)-1-((2S)-2-\{[(benzyloxy)carbonyl]amino}-4-methylpentyl)-4-oxopyrrolidin-3-yl]-N(2)-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25018 ! L-leucine derivative is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:43502 name: 2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]-1,2-thiazole-4-carboxylic acid 3,3-dioxide is_a: CHEBI:36172 ! carboxy monocarboxylic acid is_a: CHEBI:48903 ! naphthothiazole [Term] id: CHEBI:43513 name: 2-(beta-D-glucosyl)benzimidazole def: "A C-glycosyl compound that has formula C13H16N2O5." [] synonym: "(1S)-1,5-anhydro-1-(1H-benzimidazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEMMGXXVANKOFH-WFTLBYMZDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:22715 ! benzimidazoles [Term] id: CHEBI:43515 name: dioxouranium(2+) alt_id: CHEBI:27215 alt_id: CHEBI:43511 def: "An uranium oxide that has formula O2U." [] synonym: "[UO2](2+)" RELATED [MolBase:] synonym: "dioxidouranium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidouranium(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxouranium(2+)" EXACT [IUPAC:] synonym: "dioxouranium(VI)" RELATED [IUPAC:] synonym: "InChI=1/2O.U/q;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYICGPHECJFCBA-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O2U" RELATED FORMULA [ChEBI:] synonym: "O=[U++]=O" RELATED SMILES [ChEBI:] synonym: "UO2(2+)" RELATED [IUPAC:] synonym: "URANYL (VI) ION" RELATED [PDBeChem:] synonym: "uranyl ion" RELATED [ChEBI:] synonym: "uranyl ion(2+)" RELATED [ChemIDplus:] synonym: "uranyl(2+)" RELATED [ChEBI:] synonym: "uranyl(2+) ion" RELATED [ChEBI:] synonym: "uranyl(VI) cation" RELATED [ChEBI:] xref: ChEBI:c0722 "UM-BBD compID" xref: ChemIDplus:16637-16-4 "CAS Registry Number" xref: Gmelin:1893 "Gmelin Registry Number" xref: MolBase:1876 "MolBase" xref: PDBeChem:IUM "PDBeChem" is_a: CHEBI:33501 ! uranium oxide [Term] id: CHEBI:43516 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(2-thiophen-2-ylacetylamino)-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46942 ! oxanes [Term] id: CHEBI:43521 name: 4-iodophenol alt_id: CHEBI:189885 alt_id: CHEBI:33438 alt_id: CHEBI:43518 def: "An iodophenol that has formula C6H5IO." [] synonym: "4-hydroxyphenyl iodide" RELATED [ChemIDplus:] synonym: "4-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-IODOPHENOL" EXACT [PDBeChem:] synonym: "4-Jodphenol" RELATED [ChEBI:] synonym: "C6H5IO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSMDINRNYYEDRN-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(I)cc1" RELATED SMILES [ChEBI:] synonym: "p-hydroxyiodobenzene" RELATED [ChemIDplus:] synonym: "p-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "p-Jodphenol" RELATED [ChEBI:] xref: Beilstein:1904544 "Beilstein Registry Number" xref: ChemIDplus:540-38-5 "CAS Registry Number" xref: Gmelin:278758 "Gmelin Registry Number" xref: NIST Chemistry WebBook:540-38-5 "CAS Registry Number" xref: PDBeChem:IOL "PDBeChem" is_a: CHEBI:24863 ! iodophenol [Term] id: CHEBI:43522 name: ethyl 4-\{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:48586 ! pyridazinylpiperidine [Term] id: CHEBI:43531 name: N-\{(1S)-2-\{4-[(5R)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl}-2,2,2-trifluoroacetamide is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37716 ! mixed diacylamine is_a: CHEBI:48891 ! thiazolidinone relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:43532 name: N-(\{4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:43533 name: 1,5,5-trimethylpyrrolidin-2-one alt_id: CHEBI:36593 alt_id: CHEBI:43530 def: "A N-alkylpyrrolidine that has formula C7H13NO." [] synonym: "1,5,5-trimethylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE" RELATED [PDBeChem:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)CCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YARDEGUIPATLSG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:109346 "Beilstein Registry Number" xref: PDBeChem:IP4 "PDBeChem" is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:43535 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-(alpha-D-galactopyranosyl)benzamide is_a: CHEBI:46943 ! N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-(D-galactopyranosyl)benzamide [Term] id: CHEBI:435404 name: 3-[(5E)-5-\{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid alt_id: CHEBI:47555 is_a: CHEBI:24129 ! furans is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48891 ! thiazolidinone relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:43541 name: 3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid alt_id: CHEBI:36784 alt_id: CHEBI:377577 alt_id: CHEBI:43539 def: "An amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase." [] synonym: "3-[(4-methylbenzoyl)(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid" EXACT [ChEBI:] synonym: "3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID" EXACT [PDBeChem:] synonym: "3-[Isopropyl-(4-methyl-benzoyl)-amino]-5-phenyl-thiophene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "3-{(1-methylethyl)[(4-methylphenyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid" RELATED [PDBeChem:] synonym: "C22H21NO3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRHXIDOGMBZJFN-LNNLXFCOCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:9651127 "Beilstein Registry Number" xref: ChEMBL:14741292 "PubMed citation" xref: CiteXplore:15746101 "PubMed citation" xref: PDBeChem:IPC "PDBeChem" is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_role CHEBI:37416 ! RNA polymerase inhibitor [Term] id: CHEBI:43542 name: O-(2-aminopropyl)-O'-(2-methyoxyethyl)octa(propylene glycol) def: "A polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups." [] synonym: "(6S,9R,12R,15R,18S,21S,24R,27R,31S)-6,9,12,15,18,21,24,27-octamethyl-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H63NO10" RELATED FORMULA [ChEBI:] synonym: "COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ICCXIDTYQFYPNV-UCPYNOCCBZ" RELATED InChIKey [ChEBI:] xref: CiteXplore:12552112 "PubMed citation" xref: PDB:1NGX "PDB" is_a: CHEBI:46774 ! polyether relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:43544 name: 1-acetyl-4-(4-\{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl}pyridin-2-yl)piperazine is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38193 ! phenylpyridine is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:43549 name: 1-deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol is_a: CHEBI:22532 ! aminouracil is_a: CHEBI:48507 ! nitropyrimidine relationship: has_functional_parent CHEBI:15963 ! D-ribitol [Term] id: CHEBI:43555 name: 1-(4-\{[(2-hydroxyethyl)amino]carbonyl}benzyl)-1-methylpiperidinium is_a: CHEBI:22702 ! benzamides is_a: CHEBI:48633 ! piperidinium ion [Term] id: CHEBI:4356 name: desferrioxamine B alt_id: CHEBI:115938 def: "An acyclic desferrioxamine that has formula C25H48N6O8." [] synonym: "C25H48N6O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "Deferoxamin" RELATED [DrugBank:] synonym: "deferoxamina" RELATED INN [ChemIDplus:] synonym: "deferoxamine" RELATED INN [ChEBI:] synonym: "deferoxamine" RELATED INN [ChemIDplus:] synonym: "deferoxaminum" RELATED INN [ChEBI:] synonym: "Deferrioxamine" RELATED [DrugBank:] synonym: "deferrioxamine B" RELATED [ChemIDplus:] synonym: "Desferrioxamine" RELATED [DrugBank:] synonym: "DFO" RELATED [DrugBank:] synonym: "InChI=1/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/f/h27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBQYURCVBFRUQT-VEORKLDJCD" RELATED InChIKey [ChEBI:] synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2514118 "Beilstein Registry Number" xref: ChemIDplus:70-51-9 "CAS Registry Number" xref: DrugBank:DB00746 "DrugBank" xref: KEGG COMPOUND:C06940 "KEGG COMPOUND" xref: KEGG DRUG:D03670 "KEGG DRUG" xref: Patent:BE609053 "Patent" is_a: CHEBI:50454 ! acyclic desferrioxamine [Term] id: CHEBI:43561 name: N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide alt_id: CHEBI:343485 def: "An isoquinoline that has formula C12H15N3O2S." [] synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:] synonym: "CNCCNS(=O)(=O)c1cccc2cnccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PJWUXKNZVMEPPH-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide" RELATED [ChemIDplus:] synonym: "N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE" RELATED [PDBeChem:] xref: Beilstein:6337250 "Beilstein Registry Number" xref: ChemIDplus:84478-11-5 "CAS Registry Number" xref: PDBeChem:IQS "PDBeChem" is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:43562 name: dihydrokainic acid def: "A dicarboxylic acid that has formula C19H17NO4." [] synonym: "(2S,3S,4R)-2-carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus:] synonym: "(2S,3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H17NO4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JQPDCKOQOOQUSC-WODSAOQMDO" RELATED InChIKey [ChEBI:] xref: Beilstein:84942 "Beilstein Registry Number" xref: ChemIDplus:52497-36-6 "CAS Registry Number" xref: PDBeChem:KAI "PDBeChem" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:31746 ! kainic acid [Term] id: CHEBI:43564 name: N-[(4-\{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine is_a: CHEBI:47857 ! ureas is_a: CHEBI:48536 ! amidopyrimidine [Term] id: CHEBI:43571 name: LYSINE NZ-CARBOXYLIC ACID is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:43572 name: kojic acid alt_id: CHEBI:34805 alt_id: CHEBI:43568 def: "A pyranone that has formula C6H6O4." [] synonym: "5-Hydroxy-2-(hydroxymethyl)-4-pyrone" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-2-hydroxymethyl-4-pyrone" RELATED [ChemIDplus:] synonym: "acido kojico" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BEJNERDRQOWKJM-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Kojic acid" EXACT [KEGG COMPOUND:] synonym: "Kojisaeure" RELATED [ChEBI:] synonym: "OCc1cc(=O)c(O)co1" RELATED SMILES [ChEBI:] xref: Beilstein:120895 "Beilstein Registry Number" xref: ChemIDplus:501-30-4 "CAS Registry Number" xref: Gmelin:3620 "Gmelin Registry Number" xref: KEGG COMPOUND:501-30-4 "CAS Registry Number" xref: KEGG COMPOUND:C14516 "KEGG COMPOUND" xref: PDBeChem:KOJ "PDBeChem" is_a: CHEBI:37963 ! pyranone [Term] id: CHEBI:43575 name: N(6)-carboxy-L-lysine alt_id: CHEBI:21883 alt_id: CHEBI:43545 def: "A L-lysine derivative that has formula C7H14N2O4." [] synonym: "(2S)-2-amino-6-(carboxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWIKLEYMFKCERQ-DLWHEILQDE" RELATED InChIKey [ChEBI:] synonym: "lysine NZ-carboxylic acid" RELATED [PDBeChem:] synonym: "N(6)-carboxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCCCNC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:KCX_LEO2 "PDBeChem" is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:435764 name: hinokiresinol def: "An analogue of agatharesinol in which the side chain is substituted by a vinyl group." [] synonym: "4,4'-(1E)-penta-1,4-diene-1,3-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-[(E)-3-Vinyl-1-propene-1,3-diyl]bis[phenol]" RELATED [ChEBI:] synonym: "4-[(1E,3S)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[1-[(E)-4-Hydroxystyryl]allyl]phenol" RELATED [ChEBI:] synonym: "C17H16O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=VEAUNWQYYMXIRB-ZZXKWVIFBW" RELATED InChIKey [ChEBI:] synonym: "Nyasol" RELATED [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\C(C=C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:1971903 "Beilstein Registry Number" xref: CiteXplore:11684179 "PubMed citation" is_a: CHEBI:53629 ! norlignan [Term] id: CHEBI:43577 name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid def: "The alpha-anomer of 3-deoxy-D-manno-oct-2-ulopyranosonic acid." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID" RELATED [PDBeChem:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-2-keto-3-deoxyoctulosonic acid pyranose" RELATED [ChEBI:] synonym: "alpha-Kdo" RELATED [ChEBI:] synonym: "alpha-KDop" RELATED [ChEBI:] synonym: "C8H14O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NNLZBVFSCVTSLA-XLMBCXLSDP" RELATED InChIKey [ChEBI:] synonym: "Kdo" RELATED [ChEBI:] xref: Beilstein:4234215 "Beilstein Registry Number" xref: Beilstein:4843253 "Beilstein Registry Number" xref: CiteXplore:16966407 "PubMed citation" xref: PDBeChem:KDO "PDBeChem" is_a: CHEBI:11791 ! 3-deoxy-D-manno-octulosonic acid [Term] id: CHEBI:43585 name: N-(\{4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:43589 name: 3-O-alpha-L-arabinofuranosyl-beta-D-xylopyranose is_a: CHEBI:35380 ! glycosylxylose [Term] id: CHEBI:43590 name: N-acetyltryptophyl-N(1)-\{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl}valinamide is_a: CHEBI:27164 ! tryptophan derivative is_a: CHEBI:27267 ! valine derivative is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:43597 name: 1-(2-deoxy-beta-L-ribofuranosyl)cytosine is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside [Term] id: CHEBI:43613 name: (2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:38830 ! 1-benzofurans relationship: has_functional_parent CHEBI:18308 ! acrylic acid [Term] id: CHEBI:43619 name: icosane alt_id: CHEBI:32929 alt_id: CHEBI:43618 def: "An alkane that has formula C20H42." [] synonym: "C20H42" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]18-CH3" RELATED [IUPAC:] synonym: "eicosane" RELATED [NIST Chemistry WebBook:] synonym: "EICOSANE" RELATED [PDBeChem:] synonym: "icosane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBFCDTFDPHXCNY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "n-eicosane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1700722 "Beilstein Registry Number" xref: ChemIDplus:112-95-8 "CAS Registry Number" xref: NIST Chemistry WebBook:112-95-8 "CAS Registry Number" xref: PDBeChem:LFA "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:43620 name: beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose alt_id: CHEBI:36228 alt_id: CHEBI:43617 def: "A glycosylmannose that has formula C12H22O11." [] synonym: "6-O-beta-D-galactopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE" RELATED [PDBeChem:] synonym: "beta-D-Galp-(1->6)-beta-D-Manp" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-URLJEOCPBQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: PDBeChem:LAK "PDBeChem" is_a: CHEBI:35318 ! glycosylmannose [Term] id: CHEBI:43622 name: ethyl 4-\{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:48586 ! pyridazinylpiperidine [Term] id: CHEBI:43623 name: 1,3-thiazole-2-carbaldehyde is_a: CHEBI:33855 ! arenecarbaldehyde is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:43626 name: latrunculin A is_a: CHEBI:46733 ! oxabicycloalkane is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:43631 name: (3R)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-4-[(1R,2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:46940 ! indanes is_a: CHEBI:47020 ! tetrahydrofuryl ester [Term] id: CHEBI:43636 name: 5-iodouracil is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:43638 name: N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-\{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide is_a: CHEBI:38038 ! sulfuric amide is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:43639 name: [5-hydroxy-6-methyl-4-(\{[(4R)-3-oxoisoxazolidin-4-yl]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate alt_id: CHEBI:41925 alt_id: CHEBI:43635 is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:43643 name: N-[(4-\{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:43644 name: (3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one def: "A pyrrolidinone that has formula C8H14N2O2." [] synonym: "(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE" EXACT [PDBeChem:] synonym: "C8H14N2O2" RELATED FORMULA [PDBeChem:] synonym: "CC(=O)[C@@H](N)C[C@@H]1CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SFDIYLJAXOWYNO-GKYFWUDDDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:43659 name: 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine is_a: CHEBI:37921 ! pyridazines is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:4366 name: dehydromatricaria ester is_a: CHEBI:35914 ! methyl dec-2-ene-4,6,8-triynoate [Term] id: CHEBI:43661 name: lumiflavin alt_id: CHEBI:37275 alt_id: CHEBI:43656 def: "A compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution." [] synonym: "7,8,10-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8,10-trimethylisoalloxazine" RELATED [NIST Chemistry WebBook:] synonym: "C13H12N4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPDQZGKJTJRBGU-WYUMXYHSCD" RELATED InChIKey [ChEBI:] synonym: "LUMIFLAVIN" EXACT [PDBeChem:] synonym: "lumiflavine" RELATED [ChemIDplus:] synonym: "lumilactoflavin" RELATED [ChemIDplus:] xref: Beilstein:269756 "Beilstein Registry Number" xref: ChemIDplus:1088-56-8 "CAS Registry Number" xref: Gmelin:105343 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1088-56-8 "CAS Registry Number" xref: PDBeChem:LFN "PDBeChem" is_a: CHEBI:30527 ! flavin [Term] id: CHEBI:43666 name: (2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine alt_id: CHEBI:434133 def: "A pyrrolidinecarbonitrile that has formula C20H21N3O." [] synonym: "(2S)-1-[(2S)-2-amino-3-[1,1'-biphenyl-4-yl]propanoyl]pyrrolidine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE" RELATED [PDBeChem:] synonym: "C20H21N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFHXVIXBGWKRGK-OALUTQOABU" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N" RELATED SMILES [ChEBI:] xref: PDBeChem:JNH "PDBeChem" is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46797 ! pyrrolidinecarbonitrile relationship: has_functional_parent CHEBI:17295 ! L-phenylalanine [Term] id: CHEBI:43669 name: 3-\{(2Z)-2-\{[3-(2-carboxyethyl)-5-\{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylene}-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-3-yl}propanoic acid is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:36275 ! HETE relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:43671 name: N-(\{4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48545 ! pentapeptide [Term] id: CHEBI:43679 name: 4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine is_a: CHEBI:26151 ! piperidines is_a: CHEBI:48684 ! benzothiazepine [Term] id: CHEBI:43685 name: (4R)-3-[(1R,3S)-1-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 ! thiazolidinecarboxamide [Term] id: CHEBI:43691 name: 1-deoxy-1-[(5-nitroso-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribito is_a: CHEBI:22532 ! aminouracil is_a: CHEBI:48503 ! nitrosopyrimidine relationship: has_functional_parent CHEBI:15963 ! D-ribitol [Term] id: CHEBI:43696 name: N-[2-(\{2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46969 ! benzoxazine [Term] id: CHEBI:43697 name: 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylcytosine relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:43700 name: (2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-2-phenylmethyl-4-hydroxy-5-[(2S)-4-(benzofuran-2-ylmethyl)-2-(tert-butylaminocarbonyl)piperazin-1-yl]pentanamide is_a: CHEBI:38830 ! 1-benzofurans is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46853 ! piperazinecarboxamide is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:43703 name: beta-L-fructofuranose alt_id: CHEBI:37726 alt_id: CHEBI:43698 def: "A L-fructofuranose that has formula C6H12O6." [] synonym: "BETA-L-FRUCTO-FURANOSE" RELATED [PDBeChem:] synonym: "beta-L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-AZGQCCRYBX" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907321 "Beilstein Registry Number" xref: PDBeChem:LFR "PDBeChem" is_a: CHEBI:37725 ! L-fructofuranose relationship: is_enantiomer_of CHEBI:28645 ! beta-D-fructofuranose [Term] id: CHEBI:43710 name: 4-nitrophenyl alpha-L-arabinofuranoside is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37572 ! alpha-L-arabinofuranoside [Term] id: CHEBI:43711 name: (R)-dihydrolipoamide def: "A dihydrolipoamide that has formula C8H17NOS2." [] synonym: "(6R)-6,8-disulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "6,8-DIMERCAPTO-OCTANOIC ACID AMIDE" RELATED [PDBeChem:] synonym: "C8H17NOS2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VLYUGYAKYZETRF-DHRWNEMEDO" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCCC[C@@H](S)CCS" RELATED SMILES [ChEBI:] xref: PDBeChem:LPM "PDBeChem" is_a: CHEBI:17694 ! dihydrolipoamide [Term] id: CHEBI:43712 name: (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl alpha-D-maltoside is_a: CHEBI:24983 ! ketoxime is_a: CHEBI:35319 ! O-glycosylglycoside is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:4372 name: (6S)-dehydrovomifoliol alt_id: CHEBI:546631 alt_id: CHEBI:604877 def: "A dehydrovomifoliol that has formula C13H18O3." [] synonym: "(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one" RELATED [IUBMB:] synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "Dehydrovomifoliol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJRYPZMXNLLZFH-URWSZGRFBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2050827 "Beilstein Registry Number" xref: KEGG COMPOUND:15764-81-5 "CAS Registry Number" xref: KEGG COMPOUND:C02533 "KEGG COMPOUND" is_a: CHEBI:18429 ! dehydrovomifoliol relationship: is_enantiomer_of CHEBI:49177 ! (6R)-dehydrovomifoliol [Term] id: CHEBI:43722 name: isomyristic acid alt_id: CHEBI:39249 alt_id: CHEBI:43718 def: "A branched-chain saturated fatty acid that has formula C14H28O2." [] synonym: "(+)-Isomyristic acid" RELATED [LIPID MAPS:] synonym: "12-methyltridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-methyltridecanoic acid" RELATED [PDBeChem:] synonym: "12-methyltridecylic acid" RELATED [LIPID MAPS:] synonym: "aseanostatin P1" RELATED [ChemIDplus:] synonym: "C14H28O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YYVJAABUJYRQJO-YAQRNVERCR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2724-57-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01020007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:2724-57-4 "CAS Registry Number" xref: PDBeChem:LNG "PDBeChem" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39417 ! branched-chain saturated fatty acid [Term] id: CHEBI:43724 name: N-methyl-1-\{4-[(2Z)-2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48906 ! thiazoloindole [Term] id: CHEBI:43726 name: 4-(4-fluorophenyl)-1-methyl-5-(2-\{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48654 ! pyrazolylpiperidine [Term] id: CHEBI:43729 name: 6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:43732 name: thiazole alt_id: CHEBI:116435 alt_id: CHEBI:30637 alt_id: CHEBI:43728 def: "A monocyclic heteroarene that has formula C3H3NS." [] synonym: "1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cscn1" RELATED SMILES [ChEBI:] synonym: "C3H3NS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWLAAWBMGSTSO-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "THIAZOLE" EXACT [PDBeChem:] synonym: "thiazole" EXACT [IUPAC:] synonym: "tz" RELATED [IUPAC:] xref: Beilstein:103852 "Beilstein Registry Number" xref: ChemIDplus:288-47-1 "CAS Registry Number" xref: Gmelin:2172 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-47-1 "CAS Registry Number" xref: PDBeChem:LOM "PDBeChem" is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:43737 name: 3,4,5-trihydroxypiperidin-2-one oxime is_a: CHEBI:24983 ! ketoxime is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:43739 name: (4R)-5-oxo-L-leucine alt_id: CHEBI:37885 alt_id: CHEBI:43731 def: "A L-leucine derivative that has formula C6H11NO3." [] synonym: "(4R)-5-oxo-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [PDBeChem:] synonym: "C[C@H](C[C@H](N)C(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ALVALNHXAQAJAM-HAJZCNAHDE" RELATED InChIKey [ChEBI:] synonym: "LED" RELATED [PDBeChem:] is_a: CHEBI:25018 ! L-leucine derivative [Term] id: CHEBI:43741 name: \{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid def: "A 1,3,4-oxadiazole that has formula C8H5N3O6S." [] synonym: "C8H5N3O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITBNJCVIFHSKRL-XWKXFZRBCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CSc1nnc(o1)-c1ccc(o1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID" RELATED [PDBeChem:] synonym: "{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4845930 "Beilstein Registry Number" xref: PDBeChem:LIT "PDBeChem" is_a: CHEBI:24129 ! furans is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46810 ! 1,3,4-oxadiazole relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:43745 name: pyrimidine-2,4-diamine is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:43746 name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:43748 name: 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine is_a: CHEBI:26513 ! quinolines is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:43755 name: lisinopril alt_id: CHEBI:162041 alt_id: CHEBI:199259 alt_id: CHEBI:226218 alt_id: CHEBI:330659 alt_id: CHEBI:43750 alt_id: CHEBI:683351 synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline" RELATED [ChemIDplus:] synonym: "[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE" RELATED [PDBeChem:] synonym: "InChI=1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLAWWYSOJDYHDC-YMXGEOMKDH" RELATED InChIKey [ChEBI:] synonym: "lisinopril anhydrous" RELATED [ChemIDplus:] synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4276619 "Beilstein Registry Number" xref: ChemIDplus:76547-98-3 "CAS Registry Number" xref: PDBeChem:LPR "PDBeChem" is_a: CHEBI:46761 ! dipeptide relationship: has_part CHEBI:29967 ! L-lysine residue relationship: has_part CHEBI:32866 ! L-prolino group relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor [Term] id: CHEBI:43759 name: 6-deoxy-beta-L-fructofuranose is_a: CHEBI:24965 ! deoxyketohexose [Term] id: CHEBI:43760 name: 7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium is_a: CHEBI:26513 ! quinolines is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:43761 name: (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-methyl-alpha-D-maltoside is_a: CHEBI:24983 ! ketoxime is_a: CHEBI:35319 ! O-glycosylglycoside is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:43762 name: 4-\{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-1,3-thiazol-2-ylbenzenesulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:38459 ! oxindole [Term] id: CHEBI:43763 name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:47020 ! tetrahydrofuryl ester [Term] id: CHEBI:43766 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)pyrimido[1,2-a]purin-10(3H)-one is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:47976 ! pyrimidopurine [Term] id: CHEBI:43785 name: 2-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium is_a: CHEBI:22702 ! benzamides is_a: CHEBI:48588 ! aminopiperidine is_a: CHEBI:48655 ! pyrroloimidazole [Term] id: CHEBI:43796 name: (S)-lipoic acid alt_id: CHEBI:30315 alt_id: CHEBI:43790 def: "A lipoic acid that has formula C8H14O2S2." [] synonym: "(S)-(-)-lipoic acid" RELATED [ChEBI:] synonym: "(S)-1,2-dithiolane-3-pentanoic acid" RELATED [ChemIDplus:] synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGBQKNBQESQNJD-NQMKAUJADA" RELATED InChIKey [ChEBI:] synonym: "LIPOIC ACID" RELATED [PDBeChem:] synonym: "OC(=O)CCCC[C@H]1CCSS1" RELATED SMILES [ChEBI:] synonym: "thioctic acid l-form" RELATED [ChemIDplus:] xref: Beilstein:81852 "Beilstein Registry Number" xref: ChemIDplus:1077-27-6 "CAS Registry Number" xref: PDBeChem:LPA "PDBeChem" is_a: CHEBI:16494 ! lipoic acid relationship: is_enantiomer_of CHEBI:30314 ! (R)-lipoic acid [Term] id: CHEBI:43799 name: butan-1-amine alt_id: CHEBI:113361 def: "A primary aliphatic amine that has formula C4H11N." [] synonym: "1-Aminobutan" RELATED [ChemIDplus:] synonym: "1-aminobutane" RELATED [ChemIDplus:] synonym: "1-butanamine" RELATED [NIST Chemistry WebBook:] synonym: "1-butylamine" RELATED [NIST Chemistry WebBook:] synonym: "butan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "butanamine" RELATED [NIST Chemistry WebBook:] synonym: "butylamine" RELATED [ChemIDplus:] synonym: "BUTYLAMINE" RELATED [PDBeChem:] synonym: "C4H11N" RELATED FORMULA [ChEBI:] synonym: "CCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HQABUPZFAYXKJW-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "mono-n-butylamine" RELATED [ChemIDplus:] synonym: "monobutylamine" RELATED [NIST Chemistry WebBook:] synonym: "n-Butylamin" RELATED [ChemIDplus:] synonym: "n-butylamine" RELATED [ChemIDplus:] synonym: "n-C4H9NH2" RELATED [NIST Chemistry WebBook:] xref: Beilstein:605269 "Beilstein Registry Number" xref: ChemIDplus:109-73-9 "CAS Registry Number" xref: Gmelin:1784 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-73-9 "CAS Registry Number" xref: PDBeChem:LYT "PDBeChem" is_a: CHEBI:17062 ! primary aliphatic amine [Term] id: CHEBI:43809 name: (1R)-3-methyl-1-\{[N-(morpholin-4-ylcarbonyl)-3-(1-naphthyl)-D-alanyl]amino}butylboronic acid is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:38269 ! boronic acids is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:43812 name: (4R)-limonene 1alpha,2alpha-epoxide alt_id: CHEBI:35667 alt_id: CHEBI:43811 def: "A (4R)-limonene 1,2-epoxide that has formula C10H16O." [] synonym: "(+)-trans-limonene oxide" RELATED [ChemIDplus:] synonym: "(1S,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [PDBeChem:] synonym: "1alpha,2alpha-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "[H][C@]1(CC[C@]2(C)O[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "D-LIMONENE 1,2-EPOXIDE" RELATED [PDBeChem:] synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCEFMUBVSUDRLG-BBBLOLIVBS" RELATED InChIKey [ChEBI:] xref: Beilstein:80940 "Beilstein Registry Number" xref: ChemIDplus:6909-30-4 "CAS Registry Number" xref: PDBeChem:LEO "PDBeChem" is_a: CHEBI:35672 ! (4R)-limonene 1,2-epoxide [Term] id: CHEBI:43825 name: 2-\{2-[(1R)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38189 ! pyridine N-oxides is_a: CHEBI:38418 ! 1,3-thiazole relationship: is_enantiomer_of CHEBI:43899 ! 2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol [Term] id: CHEBI:43830 name: 3,7-bis(dimethylamino)phenothiazin-5-ium alt_id: CHEBI:416765 def: "A phenothiazine that has formula C16H18N3S." [] synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RBTBFTRPCNLSDE-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:3594217 "Beilstein Registry Number" is_a: CHEBI:38093 ! phenothiazines [Term] id: CHEBI:43831 name: (2S)-2-[(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid is_a: CHEBI:38670 ! pyrrolopyrimidine relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:43833 name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-valine is_a: CHEBI:27267 ! valine derivative is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:43835 name: (3R,4R)-1-\{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48585 ! heteroarylpiperidine is_a: CHEBI:48588 ! aminopiperidine [Term] id: CHEBI:43864 name: (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol is_a: CHEBI:22944 ! butanediols is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:43865 name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:48030 ! tetrapeptide [Term] id: CHEBI:43869 name: 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-benzimidazole is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:47919 ! 1-(2-deoxyribosyl)benzimidazole [Term] id: CHEBI:4387 name: deltaline alt_id: CHEBI:545573 synonym: "20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4" RELATED SMILES [ChEBI:] synonym: "Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "C27H41NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Delphelatine" RELATED [ChemIDplus:] synonym: "Deltaline" EXACT [KEGG COMPOUND:] synonym: "Deltamine 6-acetate" RELATED [ChemIDplus:] synonym: "Eldeline" RELATED [ChemIDplus:] synonym: "InChI=1/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTTPWCNKTMQMTE-TYNNPWLEBU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6836-11-9 "CAS Registry Number" xref: KEGG COMPOUND:6836-11-9 "CAS Registry Number" xref: KEGG COMPOUND:C08679 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 ! aconitane [Term] id: CHEBI:4388 name: deltamethrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Br2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "Deltamethrin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWZREIFADZCYQD-NSHGMRRFBN" RELATED InChIKey [ChEBI:] xref: Beilstein:6746312 "Beilstein Registry Number" xref: ChemIDplus:52918-63-5 "CAS Registry Number" xref: KEGG COMPOUND:52918-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C10985 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39344 ! cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:43892 name: 1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4,6-dideoxy-alpha-D-mannopyranoside def: "An amido monosaccharide corresponding to the (2R)-2,4-dihydroxybutanoyl epimer of the terminal residue of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4-deoxy-alpha-D-rhamnopyranoside" RELATED [ChEBI:] synonym: "C12H23NO7" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,10+,12+/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGGZJRAGGXAXNO-NPBCYSJBDK" RELATED InChIKey [ChEBI:] synonym: "methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranoside" RELATED [ChEBI:] synonym: "methyl 4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside" RELATED [ChEBI:] xref: Beilstein:8040224 "Beilstein Registry Number" xref: CiteXplore:10880560 "PubMed citation" xref: PDB:1F4X "PDB" is_a: CHEBI:28963 ! amino sugar relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:43896 name: alpha-D-mannose 6-phosphate alt_id: CHEBI:12328 alt_id: CHEBI:43894 alt_id: CHEBI:527088 def: "A D-mannopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannose 6-phosphate" EXACT [UniProt:] synonym: "ALPHA-D-MANNOSE-6-PHOSPHATE" RELATED [PDBeChem:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-WEOOZPFSDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2334882 "Beilstein Registry Number" xref: PDBeChem:M6P "PDBeChem" is_a: CHEBI:48066 ! D-mannopyranose 6-phosphate [Term] id: CHEBI:438981 name: (11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine alt_id: CHEBI:47163 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:48585 ! heteroarylpiperidine is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48593 ! benzocycloheptapyridine [Term] id: CHEBI:43899 name: 2-\{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38189 ! pyridine N-oxides is_a: CHEBI:38418 ! 1,3-thiazole relationship: is_enantiomer_of CHEBI:43825 ! 2-{2-[(1R)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol [Term] id: CHEBI:43903 name: N(pros)-methyl-L-histidine residue synonym: "3'-methyl-L-histidine" RELATED [RESID:] synonym: "C7H9N3O" RELATED FORMULA [ChEBI:] synonym: "N1-METHYLATED HISTIDINE" RELATED [PDBeChem:] xref: PDBeChem:MHS "PDBeChem" xref: RESID:AA0073 "RESID" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:27596 ! N(pros)-methyl-L-histidine [Term] id: CHEBI:43923 name: methylenecarbonyl group synonym: "1-oxoethane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O" RELATED FORMULA [ChEBI:] synonym: "METHYLENE CARBONYL GROUP" RELATED [PDBeChem:] xref: PDBeChem:MCB "PDBeChem" is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15366 ! acetic acid [Term] id: CHEBI:43927 name: 5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline def: "A morpholine that has formula C28H46N4O3." [] synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl {8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C" RELATED SMILES [ChEBI:] synonym: "C28H46N4O3" RELATED FORMULA [ChEBI:] synonym: "CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE" RELATED [PDBeChem:] synonym: "InChI=1/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJMJXTWMGXRFOM-DOKWRSLADA" RELATED InChIKey [ChEBI:] synonym: "Mf 268" RELATED [ChemIDplus:] xref: ChemIDplus:154619-51-9 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38785 ! morpholines relationship: has_functional_parent CHEBI:48845 ! eseroline [Term] id: CHEBI:43933 name: (2R,4R)-4-methylpiperidine-2-carboxylic acid is_a: CHEBI:26148 ! piperidinemonocarboxylic acid [Term] id: CHEBI:43943 name: methyl alpha-D-mannoside alt_id: CHEBI:37652 alt_id: CHEBI:426450 alt_id: CHEBI:43940 alt_id: CHEBI:44005 def: "An alpha-D-mannoside that has formula C7H14O6." [] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-VEIUFWFVBN" RELATED InChIKey [ChEBI:] synonym: "methyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl-alpha-D-mannoside" RELATED [ChemIDplus:] xref: Beilstein:81566 "Beilstein Registry Number" xref: ChemIDplus:25281-48-5 "CAS Registry Number" is_a: CHEBI:25254 ! methyl mannoside is_a: CHEBI:27535 ! alpha-D-mannoside [Term] id: CHEBI:43949 name: 2-methyl-L-glutamine alt_id: CHEBI:19685 alt_id: CHEBI:43946 is_a: CHEBI:25267 ! methyl-L-glutamine [Term] id: CHEBI:43953 name: methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Manp def: "An amido disaccharide corresponding to the (2R)-2,4-dihydroxybutanoyl diastereomer of the fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "C22H40N2O13" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H40N2O13/c1-9-14(24-20(32)12(28)6-8-26)16(30)18(21(34-4)35-9)37-22-17(33-3)15(29)13(10(2)36-22)23-19(31)11(27)5-7-25/h9-18,21-22,25-30H,5-8H2,1-4H3,(H,23,31)(H,24,32)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,21+,22-/m1/s1/f/h23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSIAYRYJKYLITD-HYPPOANLDV" RELATED InChIKey [ChEBI:] synonym: "methyl 4,6-dideoxy-2-O-{4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl}-4-[(2R)-2,4-dihydroxybutamido]-alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Man2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Man" RELATED [ChEBI:] xref: CiteXplore:10880560 "PubMed citation" xref: PDB:1F4Y "PDB" is_a: CHEBI:22480 ! amino disaccharide relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:43955 name: molybdopterin cytosine dinucleotide alt_id: CHEBI:25373 alt_id: CHEBI:43948 def: "A molybdopterin that has formula C19H26N8O13P2S2." [] synonym: "5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2" RELATED SMILES [ChEBI:] synonym: "C19H26N8O13P2S2" RELATED FORMULA [ChEBI:] synonym: "dtpp-mCDP" RELATED [COMe:] synonym: "H2Dtpp-mCDP" RELATED [ChEBI:] synonym: "InChI=1/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1/f/h24,26,32,34H,20-21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKSPNQYEWZEMMI-GJCSCKJKDJ" RELATED InChIKey [ChEBI:] synonym: "molybdopterin cytosine dinucleotide" EXACT [ChEBI:] synonym: "PTERIN CYTOSINE DINUCLEOTIDE" RELATED [PDBeChem:] xref: COMe:MOL000080 "COMe" xref: PDBeChem:MCN "PDBeChem" is_a: CHEBI:35203 ! molybdopterins [Term] id: CHEBI:43960 name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid alt_id: CHEBI:39047 alt_id: CHEBI:43958 def: "A Good's buffer substance, pKa = 6.6 at 20 degreeC." [] synonym: "(CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID" RELATED [PDBeChem:] synonym: "2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O5" RELATED FORMULA [ChEBI:] synonym: "carbamoylmethylaminodiacetic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/f/h10,12H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QZTKDVCDBIDYMD-IZGNCOTHCP" RELATED InChIKey [ChEBI:] synonym: "N-(2-acetamido)iminodiacetic acid" RELATED [ChemIDplus:] synonym: "N-(2-amino-2-oxoethyl)-N-(carboxymethyl)glycine" RELATED [ChemIDplus:] synonym: "N-carbamoylmethyliminodi(acetic acid)" RELATED [ChemIDplus:] synonym: "NC(=O)CN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1787181 "Beilstein Registry Number" xref: ChemIDplus:26239-55-4 "CAS Registry Number" xref: Gmelin:1527234 "Gmelin Registry Number" xref: PDBeChem:MHA "PDBeChem" is_a: CHEBI:39048 ! ADA relationship: has_functional_parent CHEBI:44557 ! nitrilotriacetic acid relationship: is_conjugate_acid_of CHEBI:39049 ! 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-) [Term] id: CHEBI:43963 name: (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 ! 5-(hydroxymethyl)piperidine-2,3,4-triol [Term] id: CHEBI:43964 name: 7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)vinyl]-2-oxo-2H-chromene-3-carboxamide is_a: CHEBI:23403 ! coumarins is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:43966 name: [((1R)-2-\{(2S)-2-[(\{4-[(Z)-amino(imino)methyl]benzyl}amino)carbonyl]azetidin-1-yl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:46959 ! N-acylazetidine [Term] id: CHEBI:43968 name: meropenem alt_id: CHEBI:126386 alt_id: CHEBI:405004 alt_id: CHEBI:472427 alt_id: CHEBI:475137 alt_id: CHEBI:547071 alt_id: CHEBI:608533 alt_id: CHEBI:608824 synonym: "(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Antibiotic SM 7338" RELATED [DrugBank:] synonym: "InChI=1/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMJNNHOOLUXYBV-CWFNKILDDR" RELATED InChIKey [ChEBI:] synonym: "meropenem" RELATED INN [ChEBI:] synonym: "Meropenem" EXACT [ChemIDplus:] synonym: "meropenem anhydrous" RELATED [ChemIDplus:] synonym: "meropenemum" RELATED INN [DrugBank:] xref: Beilstein:6826115 "Beilstein Registry Number" xref: ChemIDplus:96036-03-2 "CAS Registry Number" xref: DrugBank:DB00760 "DrugBank" xref: Patent:EP126587 "Patent" xref: Patent:US4943569 "Patent" xref: PDBeChem:MER "PDBeChem" is_a: CHEBI:46634 ! carbapenemcarboxylic acid is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:43971 name: 9-(2-deoxy-beta-D-ribofuranosyl)-6-methyl-9H-purine is_a: CHEBI:19254 ! purine 2'-deoxyribonucleoside [Term] id: CHEBI:439819 name: L-alpha-phenylglycine def: "The S stereoisomer of alpha-phenylglycine." [] synonym: "(2S)-amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-alpha-aminobenzeneacetic acid" RELATED [ChemIDplus:] synonym: "C8H9NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGUNAGUHMKGQNY-OXBADOFXDZ" RELATED InChIKey [ChEBI:] synonym: "L-(+)-2-Phenylglycine" RELATED [ChemIDplus:] synonym: "L-(+)-alpha-Aminophenylacetic acid" RELATED [ChemIDplus:] synonym: "L-(+)-alpha-Phenylglycine" RELATED [ChemIDplus:] synonym: "L-Phenylglycine" RELATED [ChemIDplus:] synonym: "N[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2208675 "Beilstein Registry Number" xref: ChemIDplus:2935-35-5 "CAS Registry Number" is_a: CHEBI:55484 ! alpha-phenylglycine relationship: is_enantiomer_of CHEBI:44962 ! D-alpha-phenylglycine [Term] id: CHEBI:43989 name: morpholine-4-carbaldehyde is_a: CHEBI:38785 ! morpholines relationship: has_functional_parent CHEBI:16397 ! formamide [Term] id: CHEBI:43991 name: malonamic acid alt_id: CHEBI:32384 alt_id: CHEBI:43988 def: "A beta-alanine derivative that has formula C3H5NO3." [] synonym: "3-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/f/h6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CGJMROBVSBIBKP-YXELXWKRCU" RELATED InChIKey [ChEBI:] synonym: "malonamic acid" EXACT [ChemIDplus:] synonym: "NC(=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:774046 "Beilstein Registry Number" xref: ChemIDplus:2345-56-4 "CAS Registry Number" xref: Gmelin:1997201 "Gmelin Registry Number" xref: PDBeChem:MLM "PDBeChem" is_a: CHEBI:22823 ! beta-alanine derivative relationship: is_conjugate_acid_of CHEBI:49102 ! malonamate [Term] id: CHEBI:43997 name: N6,N6-dimethyl-L-lysine alt_id: CHEBI:21855 alt_id: CHEBI:43992 is_a: CHEBI:21756 ! N(2)-methyl-L-lysine [Term] id: CHEBI:44003 name: N-methyl-L-methionine alt_id: CHEBI:21757 alt_id: CHEBI:44001 is_a: CHEBI:21752 ! N-methyl-L-amino acid is_a: CHEBI:25268 ! methyl-L-methionine [Term] id: CHEBI:44016 name: 2'-(3-methyl-4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46884 ! bibenzimidazole is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:44021 name: (3E)-N-(2,6-diethylphenyl)-3-\{[4-(4-methylpiperazin-1-yl)benzoyl]imino}pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46866 ! pyrrolopyrazole is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:44027 name: MENAQUINONE 8 synonym: "[H]C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+" RELATED InChI [ChEBI:] synonym: "InChIKey=LXKDFTDVRVLXFY-WQWYCSGDBR" RELATED InChIKey [ChEBI:] is_a: CHEBI:16374 ! menaquinone [Term] id: CHEBI:44032 name: indinavir alt_id: CHEBI:117170 alt_id: CHEBI:175482 alt_id: CHEBI:289014 alt_id: CHEBI:351821 alt_id: CHEBI:382770 alt_id: CHEBI:438722 alt_id: CHEBI:44029 alt_id: CHEBI:570401 alt_id: CHEBI:5898 def: "A dicarboxylic acid diamide that has formula C36H47N5O4." [] synonym: "(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide" RELATED [ChemIDplus:] synonym: "(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H47N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1/f/h38-39H" RELATED InChI [ChEBI:] synonym: "InChIKey=CBVCZFGXHXORBI-WCUGGTCDDP" RELATED InChIKey [ChEBI:] synonym: "Indinavir" EXACT [KEGG COMPOUND:] xref: ChemIDplus:150378-17-9 "CAS Registry Number" xref: KEGG COMPOUND:150378-17-9 "CAS Registry Number" xref: KEGG COMPOUND:C07051 "KEGG COMPOUND" is_a: CHEBI:35779 ! dicarboxylic acid diamide is_a: CHEBI:46851 ! N-(2-hydroxyethyl)piperazine is_a: CHEBI:46853 ! piperazinecarboxamide relationship: has_role CHEBI:35660 ! HIV protease inhibitor [Term] id: CHEBI:44033 name: 5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one is_a: CHEBI:48506 ! oxazolopyrimidine [Term] id: CHEBI:44039 name: 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:44048 name: N-\{[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]\{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]prop-2-enoyl}amino)phenyl]carbonyl}-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:44052 name: isopropyl dihydrogen phosphate alt_id: CHEBI:340973 alt_id: CHEBI:43583 alt_id: CHEBI:44047 def: "Monophosphorylated isopropyl alcohol." [] synonym: "1-methylethyl dihydrogen phosphate" RELATED [PDBeChem:] synonym: "C3H9O4P" RELATED FORMULA [ChEBI:] synonym: "CC(C)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QPPQHRDVPBTVEV-NUMVZRSTCF" RELATED InChIKey [ChEBI:] synonym: "propan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1702875 "Beilstein Registry Number" xref: Gmelin:185003 "Gmelin Registry Number" xref: PDBeChem:ISP "PDBeChem" is_a: CHEBI:25381 ! monoalkyl phosphate relationship: has_role CHEBI:59544 ! phosphoantigen [Term] id: CHEBI:44059 name: N-\{[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl}-4-(dimethylamino)benzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:44070 name: 5-[(methylamino)methyl]uridine 5'-(dihydrogen phosphate) is_a: CHEBI:27232 ! uridine 5'-phosphate [Term] id: CHEBI:44074 name: molybdopterin alt_id: CHEBI:44067 alt_id: CHEBI:6969 def: "A member of the molybdopterins that has formula C10H12N5O6PS2." [] synonym: "[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "C10H12N5O6PS2" RELATED FORMULA [ChEBI:] synonym: "dtpp" RELATED [COMe:] synonym: "H2Dtpp-mP" RELATED [ChEBI:] synonym: "InChI=1/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1/f/h13,15,17-18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEUEJRPDGMIMY-HGFACWBGDN" RELATED InChIKey [ChEBI:] synonym: "Molybdopterin" EXACT [KEGG COMPOUND:] xref: COMe:MOL000078 "COMe" xref: KEGG COMPOUND:C05924 "KEGG COMPOUND" xref: PDBeChem:MTE "PDBeChem" is_a: CHEBI:35203 ! molybdopterins relationship: is_conjugate_acid_of CHEBI:58698 ! molybdopterin(3-) [Term] id: CHEBI:44075 name: methyl L-leucinate alt_id: CHEBI:21350 alt_id: CHEBI:44069 def: "A L-leucine derivative that has formula C7H15NO2." [] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N)CC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDXUKJJGUSGLS-LURJTMIEBG" RELATED InChIKey [ChEBI:] synonym: "L-leucine methyl ester" RELATED [IUPAC:] synonym: "leucine methyl ester" RELATED [ChemIDplus:] synonym: "methyl (2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "methyl L-leucinate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1722045 "Beilstein Registry Number" xref: ChemIDplus:2666-93-5 "CAS Registry Number" xref: Gmelin:50558 "Gmelin Registry Number" is_a: CHEBI:25018 ! L-leucine derivative [Term] id: CHEBI:44079 name: N4-methyl-L-asparagine alt_id: CHEBI:21838 alt_id: CHEBI:44077 is_a: CHEBI:21753 ! N-methyl-L-asparagine [Term] id: CHEBI:44082 name: (3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:48897 ! thiazepane [Term] id: CHEBI:44085 name: N-methylmesoporphyrin def: "A mesoporphyrin with an N-methyl substituent at the 22-position." [] synonym: "3,3'-(8,13-diethyl-3,7,12,17,22-pentamethyl-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H40N4O4" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3c(CC)c(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)n3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-/f/h40,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNWHQWMCLCANDI-QSHJKAGODP" RELATED InChIKey [ChEBI:] xref: CiteXplore:12552112 "PubMed citation" xref: PDB:1N7M "PDB" xref: PDB:1NGW "PDB" is_a: CHEBI:59559 ! mesoporphyrins relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44086 name: 9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-2-amine is_a: CHEBI:20702 ! 2-aminopurine is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate [Term] id: CHEBI:44090 name: 4-methyl-5-\{(2E)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl}-1,3-thiazol-2-amine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:38785 ! morpholines is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:44093 name: 5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:44111 name: 3-mercaptopropanoic acid alt_id: CHEBI:355205 def: "A mercaptopropanoic acid that has formula C3H6O2S." [] synonym: "2-mercaptoethanecarboxylic acid" RELATED [ChemIDplus:] synonym: "3-mercaptopropanoic acid" EXACT [NIST Chemistry WebBook:] synonym: "3-mercaptopropionic acid" RELATED [ChemIDplus:] synonym: "3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-thiohydracrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-thiolpropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-thiopropanoic acid" RELATED [ChemIDplus:] synonym: "3-thiopropionic acid" RELATED [ChemIDplus:] synonym: "3MPA" RELATED [ChemIDplus:] synonym: "beta-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "BETA-MERCAPTOPROPIONIC ACID" RELATED [PDBeChem:] synonym: "beta-thiopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKIDEFUBRARXTE-JLSKMEETCI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCS" RELATED SMILES [ChEBI:] xref: Beilstein:773807 "Beilstein Registry Number" xref: ChemIDplus:107-96-0 "CAS Registry Number" xref: Gmelin:101294 "Gmelin Registry Number" xref: NIST Chemistry WebBook:107-96-0 "CAS Registry Number" xref: PDBeChem:MPT "PDBeChem" is_a: CHEBI:47871 ! mercaptopropanoic acid [Term] id: CHEBI:44115 name: 3-(N-morpholino)propanesulfonic acid alt_id: CHEBI:39070 alt_id: CHEBI:44110 def: "A Good's buffer substance, pKa = 7.2 at 20 degreeC." [] synonym: "3-morpholin-4-ylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-morpholinopropanesulfonic acid" RELATED [ChemIDplus:] synonym: "3[N-MORPHOLINO]PROPANE SULFONIC ACID" RELATED [PDBeChem:] synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLFYONBTKHTER-BGGKNDAXCJ" RELATED InChIKey [ChEBI:] synonym: "MOPS" RELATED [ChemIDplus:] synonym: "morpholinopropane sulfonic acid" RELATED [ChemIDplus:] synonym: "OS(=O)(=O)CCCN1CCOCC1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1106776 "Beilstein Registry Number" xref: ChemIDplus:1132-61-2 "CAS Registry Number" xref: PDBeChem:MPO "PDBeChem" is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:39074 ! MOPS relationship: is_conjugate_acid_of CHEBI:39075 ! 3-(N-morpholino)propanesulfonate relationship: is_tautomer_of CHEBI:39076 ! 3-(N-morpholiniumyl)propanesulfonate [Term] id: CHEBI:44118 name: (3S,4R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:44120 name: L-methionine (S)-S-oxide residue synonym: "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "L-methionine (S)-S-oxide residue" EXACT [UniProt:] synonym: "S-OXYMETHIONINE" RELATED [PDBeChem:] xref: PDBeChem:MHO "PDBeChem" is_a: CHEBI:15989 ! L-methionine S-oxide residue relationship: is_conjugate_base_of CHEBI:58699 ! L-methioninium (S)-S-oxide residue relationship: is_substituent_group_from CHEBI:49031 ! L-methionine (S)-S-oxide [Term] id: CHEBI:44126 name: (5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1,2-dideoxyribofuranose 5-monophosphate is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:47810 ! C-glycosylpyridine [Term] id: CHEBI:44128 name: 3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:35727 ! triazoles is_a: CHEBI:48469 ! pyrimidinimine [Term] id: CHEBI:44129 name: (2E,4R,5S,6E)-7-\{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48879 ! bi-1,3-thiazole [Term] id: CHEBI:44132 name: 2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-1,3-thiazol-2-ylbenzamide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:441327 name: N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-\{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide alt_id: CHEBI:39956 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46769 ! aminopyrrolidine is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:441438 name: 4-\{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide alt_id: CHEBI:42182 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:441439 name: 4-\{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide alt_id: CHEBI:42134 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:441442 name: N-\{5-[(7-\{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide alt_id: CHEBI:43142 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38530 ! quinazolines is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:441462 name: 4-\{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide alt_id: CHEBI:42275 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:44147 name: MENAQUINONE-9 is_a: CHEBI:16374 ! menaquinone [Term] id: CHEBI:44156 name: terbutryn alt_id: CHEBI:26867 alt_id: CHEBI:44152 def: "A methylthio-1,3,5-triazine herbicide that has formula C10H19N5S." [] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChEBI:] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine" RELATED [UM-BBD:] synonym: "2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE" RELATED [PDBeChem:] synonym: "2-tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine" RELATED [NIST Chemistry WebBook:] synonym: "C10H19N5S" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NC(C)(C)C)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)/f/h11,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=IROINLKCQGIITA-KNVRETAMCZ" RELATED InChIKey [ChEBI:] synonym: "N(2)-tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(tert-butyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "terbutryn" EXACT [UM-BBD:] synonym: "Terbutryne" RELATED [ChemIDplus:] xref: Beilstein:611817 "Beilstein Registry Number" xref: ChEBI:c0256 "UM-BBD compID" xref: ChemIDplus:886-50-0 "CAS Registry Number" xref: NIST Chemistry WebBook:886-50-0 "CAS Registry Number" xref: PDBeChem:MST "PDBeChem" is_a: CHEBI:38061 ! methylthio-1,3,5-triazine herbicide is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:44158 name: 1-aminocyclopropylphosphonate(1-) alt_id: CHEBI:30988 alt_id: CHEBI:44157 synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1/fC3H7NO3P/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKCJTSHOKDLADL-ZFNSGGLQCY" RELATED InChIKey [ChEBI:] synonym: "NC1(CC1)P(O)([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:33462 ! phosphonate(1-) relationship: is_conjugate_acid_of CHEBI:30989 ! 1-aminocyclopropylphosphonate(2-) relationship: is_conjugate_base_of CHEBI:30987 ! 1-aminocyclopropylphosphonic acid [Term] id: CHEBI:44164 name: 7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:48036 ! N-glycosylpyrrolopyrimidine [Term] id: CHEBI:441648 name: 4-(\{5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide alt_id: CHEBI:42211 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:441666 name: 2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one alt_id: CHEBI:40476 is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46769 ! aminopyrrolidine [Term] id: CHEBI:44177 name: isocyanomethane alt_id: CHEBI:30974 alt_id: CHEBI:44173 def: "An isocyanide that has formula C2H3N." [] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "C[N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "CH3-NC" RELATED [IUPAC:] synonym: "CNMe" RELATED [IUPAC:] synonym: "InChI=1/C2H3N/c1-3-2/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRKSVHFXTRFQFL-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "isocyanomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "MeNC" RELATED [IUPAC:] synonym: "METHYL ISOCYANIDE" RELATED [PDBeChem:] synonym: "methyl isocyanide" RELATED [IUPAC:] synonym: "methyl isonitrile" RELATED [NIST Chemistry WebBook:] synonym: "methylisonitrile" RELATED [ChemIDplus:] xref: Beilstein:1848353 "Beilstein Registry Number" xref: ChemIDplus:593-75-9 "CAS Registry Number" xref: Gmelin:850 "Gmelin Registry Number" xref: NIST Chemistry WebBook:593-75-9 "CAS Registry Number" xref: PDBeChem:MNC "PDBeChem" is_a: CHEBI:35353 ! isocyanide [Term] id: CHEBI:44182 name: 2-(acetylamino)-3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:44185 name: methotrexate alt_id: CHEBI:149931 alt_id: CHEBI:44183 alt_id: CHEBI:6837 def: "A pteridine that has formula C20H22N8O5." [] synonym: "4-amino-10-methylfolic acid" RELATED [ChemIDplus:] synonym: "4-amino-N(10)-methylpteroylglutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "C20H22N8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Emtexate" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1/f/h25,29,32H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FBOZXECLQNJBKD-SGDZJVHDDX" RELATED InChIKey [ChEBI:] synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank:] synonym: "methotrexate" RELATED INN [KEGG DRUG:] synonym: "METHOTREXATE" EXACT [PDBeChem:] synonym: "Methotrexate" EXACT [KEGG COMPOUND:] synonym: "methotrexatum" RELATED INN [ChemIDplus:] synonym: "metotrexato" RELATED INN [ChemIDplus:] synonym: "MTX" RELATED [ChemIDplus:] synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid" RELATED [PDBeChem:] synonym: "N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank:] synonym: "Trexall" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:70669 "Beilstein Registry Number" xref: ChemIDplus:59-05-2 "CAS Registry Number" xref: DrugBank:DB00563 "DrugBank" xref: KEGG COMPOUND:59-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C01937 "KEGG COMPOUND" xref: KEGG DRUG:D00142 "KEGG DRUG" xref: NIST Chemistry WebBook:59-05-2 "CAS Registry Number" xref: Patent:US2512572 "Patent" xref: PDBeChem:MTX "PDBeChem" is_a: CHEBI:26373 ! pteridines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:16015 ! L-glutamic acid relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:50683 ! folic acid reductase inhibitor relationship: is_conjugate_acid_of CHEBI:50680 ! methotrexate(1-) [Term] id: CHEBI:44187 name: (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is_a: CHEBI:48880 ! pyranothiazole [Term] id: CHEBI:44188 name: 5-aminonaphthalene-2-sulfonic acid alt_id: CHEBI:38212 alt_id: CHEBI:44186 def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." [] synonym: "1,6-Cleve's acid" RELATED [ChemIDplus:] synonym: "1-naphthylamine-6-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "5-AMINO-NAPHTALENE-2-MONOSULFONATE" RELATED [PDBeChem:] synonym: "5-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminonaphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "5-naphthylamine-2-sulfonic acid" RELATED [ChemIDplus:] synonym: "alpha-naphthylamine-6-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "Cleve's beta-acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWPJYQYRSWYIGZ-XWKXFZRBCX" RELATED InChIKey [ChEBI:] synonym: "Nc1cccc2cc(ccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:119-79-9 "CAS Registry Number" xref: ChemIDplus:1819887 "Beilstein Registry Number" xref: NIST Chemistry WebBook:119-79-9 "CAS Registry Number" xref: PDBeChem:N2M "PDBeChem" is_a: CHEBI:38210 ! aminonaphthalenesulfonic acid [Term] id: CHEBI:44189 name: (1R)-2-[(cyanomethyl)amino]-1-(\{[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate is_a: CHEBI:18379 ! nitrile is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:44194 name: butylbenzene alt_id: CHEBI:33182 alt_id: CHEBI:422228 alt_id: CHEBI:44193 def: "An alkylbenzene that has formula C10H14." [] synonym: "1-butylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-phenylbutane" RELATED [NIST Chemistry WebBook:] synonym: "butylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OCKPCBLVNKHBMX-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "N-BUTYLBENZENE" RELATED [PDBeChem:] synonym: "n-butylbenzene" RELATED [ChemIDplus:] xref: ChemIDplus:104-51-8 "CAS Registry Number" xref: ChemIDplus:1903395 "Beilstein Registry Number" xref: Gmelin:261411 "Gmelin Registry Number" xref: NIST Chemistry WebBook:104-51-8 "CAS Registry Number" xref: PDBeChem:N4B "PDBeChem" is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:44209 name: methylamino group synonym: "-NH-CH3" RELATED [IUPAC:] synonym: "CH4N" RELATED FORMULA [ChEBI:] synonym: "METHYLAMINE GROUP" RELATED [PDBeChem:] synonym: "methylamino" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:NC "PDBeChem" is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16830 ! methylamine [Term] id: CHEBI:44215 name: NAD zwitterion alt_id: CHEBI:13393 alt_id: CHEBI:44214 alt_id: CHEBI:44281 def: "A NAD that has formula C21H27N7O14P2." [] synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27N7O14P2" RELATED FORMULA [ChEBI:] synonym: "codehydrogenase I" RELATED [ChemIDplus:] synonym: "coenzyme I" RELATED [ChemIDplus:] synonym: "cozymase I" RELATED [ChemIDplus:] synonym: "diphosphopyridine nucleotide" RELATED [ChemIDplus:] synonym: "DPN" RELATED [ChemIDplus:] synonym: "InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h36H,22-23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BAWFJGJZGIEFAR-GLKVDMMMDQ" RELATED InChIKey [ChEBI:] synonym: "nadide" RELATED [ChemIDplus:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "NICOTINAMIDE-ADENINE-DINUCLEOTIDE" RELATED [PDBeChem:] xref: ChemIDplus:3584133 "Beilstein Registry Number" xref: ChemIDplus:53-84-9 "CAS Registry Number" xref: Gmelin:684343 "Gmelin Registry Number" xref: PDBeChem:NAD "PDBeChem" xref: PDBeChem:NAH "PDBeChem" is_a: CHEBI:13389 ! NAD relationship: has_functional_parent CHEBI:14105 ! deamido-NAD zwitterion relationship: is_conjugate_base_of CHEBI:15846 ! NAD(+) [Term] id: CHEBI:44219 name: (4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:442222 name: 4-(\{4-[(4-aminobut-2-ynyl)oxy]phenyl}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide alt_id: CHEBI:40107 is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36393 ! thiomorpholines [Term] id: CHEBI:44224 name: (4S)-2-methylpentane-2,4-diol def: "The (S)-enantiomer of 2-methylpentane-2,4-diol." [] synonym: "(4S)-2-methylpentane-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVTBMSDMJJWYQN-YFKPBYRVBS" RELATED InChIKey [ChEBI:] xref: Beilstein:6051649 "Beilstein Registry Number" xref: PDB:1I3G "PDB" xref: PDB:1SJX "PDB" is_a: CHEBI:13643 ! glycol relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44229 name: naphthalene-2-sulfonic acid alt_id: CHEBI:30894 alt_id: CHEBI:44225 def: "A naphthalenesulfonic acid that has formula C10H8O3S." [] synonym: "2-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "2-NAPHTHALENESULFONIC ACID" RELATED [PDBeChem:] synonym: "beta-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "beta-naphthylsulfonic acid" RELATED [ChemIDplus:] synonym: "C10H8O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KVBGVZZKJNLNJU-WXRBYKJCCZ" RELATED InChIKey [ChEBI:] synonym: "naphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "OS(=O)(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:1955756 "Beilstein Registry Number" xref: ChemIDplus:120-18-3 "CAS Registry Number" xref: Gmelin:83920 "Gmelin Registry Number" xref: PDBeChem:NAS "PDBeChem" is_a: CHEBI:36336 ! naphthalenesulfonic acid [Term] id: CHEBI:44230 name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol alt_id: CHEBI:12191 alt_id: CHEBI:44226 def: "A D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage." [] synonym: "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23NO10" RELATED FORMULA [ChEBI:] synonym: "GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL" RELATED [PDBeChem:] synonym: "InChI=1/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPUIGACZYVUCD-YZRQSVRMBD" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5443429 "Beilstein Registry Number" xref: PDBeChem:MYG "PDBeChem" is_a: CHEBI:35373 ! D-glucosaminide relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_base_of CHEBI:58700 ! 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol [Term] id: CHEBI:44234 name: adenosine 5'-(trihydrogen diphosphate) P'-5'-ester with 3-(aminocarbonyl)-4-(1-hydroxy-2-oxo-3-phosphonooxypropyl)-1-beta-D-ribofuranosylpyridinium inner salt relationship: has_functional_parent CHEBI:44409 ! NADP zwitterion [Term] id: CHEBI:44239 name: 4-(\{[(4-methylpiperazin-1-yl)amino]carbothioyl}amino)benzenesulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_functional_parent CHEBI:28306 ! semicarbazide [Term] id: CHEBI:44240 name: 4-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole [Term] id: CHEBI:44241 name: metyrapone alt_id: CHEBI:186284 alt_id: CHEBI:44238 alt_id: CHEBI:6911 def: "A ketone that has formula C14H14N2O." [] synonym: "2-methyl-1,2-dipyridin-3-ylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1cccnc1)C(=O)c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLBFSROUSIWMA-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "metirapona" RELATED INN [ChemIDplus:] synonym: "Metopiron" RELATED BRAND_NAME [DrugBank:] synonym: "Metopirone" RELATED BRAND_NAME [DrugBank:] synonym: "metyrapone" RELATED INN [ChemIDplus:] synonym: "METYRAPONE" EXACT [PDBeChem:] synonym: "Metyrapone" EXACT [KEGG COMPOUND:] synonym: "metyraponum" RELATED INN [ChemIDplus:] xref: Beilstein:163023 "Beilstein Registry Number" xref: ChemIDplus:54-36-4 "CAS Registry Number" xref: DrugBank:DB01011 "DrugBank" xref: KEGG COMPOUND:54-36-4 "CAS Registry Number" xref: KEGG COMPOUND:C07205 "KEGG COMPOUND" xref: KEGG DRUG:D00410 "KEGG DRUG" xref: Patent:US2966493 "Patent" xref: PDBeChem:MYT "PDBeChem" is_a: CHEBI:17087 ! ketone relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:442413 name: N-(\{(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl}methyl)benzamide alt_id: CHEBI:42621 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:442439 name: (3S)-4-\{[4-(but-2-ynyloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide alt_id: CHEBI:43277 is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36393 ! thiomorpholines [Term] id: CHEBI:44245 name: menaquinone-7 synonym: "[H]C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+" RELATED InChI [ChEBI:] synonym: "InChIKey=RAKQPZMEYJZGPI-LJWNYQGCBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:16374 ! menaquinone [Term] id: CHEBI:44247 name: nervonic acid alt_id: CHEBI:44244 alt_id: CHEBI:7526 def: "A tetracosenoic acid that has formula C24H46O2." [] synonym: "(15Z)-tetracos-15-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(15Z)-Tetracosenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-15-Tetracosenoic acid" RELATED [KEGG COMPOUND:] synonym: "C24H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-15-tetracosenoic acid" RELATED [CBN:] synonym: "cis-Delta(15)-tetracosenoic acid" RELATED [ChEBI:] synonym: "InChI=1/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWHCXVQVJPWHRF-ZGAWYSOHDZ" RELATED InChIKey [ChEBI:] synonym: "Nervonic acid" EXACT [KEGG COMPOUND:] synonym: "selacholeic acid" RELATED [ChEBI:] xref: Beilstein:1728551 "Beilstein Registry Number" xref: ChemIDplus:506-37-6 "CAS Registry Number" xref: KEGG COMPOUND:506-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C08323 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030092 "LIPID MAPS instance" is_a: CHEBI:36032 ! tetracosenoic acid relationship: is_conjugate_acid_of CHEBI:32392 ! nervonate [Term] id: CHEBI:44251 name: N-[(1S)-1-[(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)carbonyl]-3-(phenylsulfonyl)]morpholine-4-carboxamide is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:44262 name: 4-aminopiperidine-1-carboxylic acid is_a: CHEBI:26148 ! piperidinemonocarboxylic acid is_a: CHEBI:48588 ! aminopiperidine [Term] id: CHEBI:44264 name: nicotinamide guanine dinucleotide is_a: CHEBI:37007 ! nicotinamide dinucleotide [Term] id: CHEBI:44267 name: (2R)-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 ! thiazinemonocarboxylic acid [Term] id: CHEBI:44272 name: N-acetyl-D-proline def: "A pyrrolidinemonocarboxylic acid that has formula C7H11NO3." [] synonym: "(2R)-1-acetylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "1-ACETYL-D-PROLINE" RELATED [PDBeChem:] synonym: "1-acetyl-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCC[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNMSLDIYJOSUSW-FQEUWBHXDW" RELATED InChIKey [ChEBI:] xref: Beilstein:7687666 "Beilstein Registry Number" xref: PDBeChem:N7P "PDBeChem" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:44276 name: [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 ! nucleotide-sugar [Term] id: CHEBI:44290 name: 3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:44296 name: tetraethylammonium alt_id: CHEBI:105467 alt_id: CHEBI:44295 alt_id: CHEBI:9478 def: "A quaternary ammonium ion that has formula C8H20N." [] synonym: "[NEt4](+)" RELATED [ChEBI:] synonym: "C8H20N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBXCPBUEXACCNR-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "N,N,N-triethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "NEt4(+)" RELATED [IUPAC:] synonym: "tetraethylammonium" EXACT [IUPAC:] synonym: "Tetraethylammonium" EXACT [KEGG COMPOUND:] synonym: "TETRAETHYLAMMONIUM ION" RELATED [PDBeChem:] synonym: "tetraethylazanium" RELATED [IUPAC:] xref: ChemIDplus:1738225 "Beilstein Registry Number" xref: ChemIDplus:66-40-0 "CAS Registry Number" xref: KEGG COMPOUND:66-40-0 "CAS Registry Number" xref: KEGG COMPOUND:C07512 "KEGG COMPOUND" xref: PDBeChem:NET "PDBeChem" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:44309 name: N(2)-[(benzyloxy)carbonyl]-N(1)-[(3S)-1-cyanopyrrolidin-3-yl]-L-leucinamide is_a: CHEBI:25018 ! L-leucine derivative is_a: CHEBI:46797 ! pyrrolidinecarbonitrile [Term] id: CHEBI:44310 name: 3'-O-phosphono-ADP-[(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacosane] is_a: CHEBI:37009 ! ribonucleoside 3'-monophosphate is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate is_a: CHEBI:37409 ! crown compound is_a: CHEBI:47784 ! nucleotide conjugate [Term] id: CHEBI:44312 name: beta-muramic acid def: "A 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C9H17NO7." [] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" RELATED [JCBN:] synonym: "beta-muramic acid" EXACT [JCBN:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MSFSPUZXLOGKHJ-YQIRBLMXDF" RELATED InChIKey [ChEBI:] synonym: "MURAMIC ACID" RELATED [PDBeChem:] xref: Beilstein:7689750 "Beilstein Registry Number" xref: PDBeChem:MUR "PDBeChem" is_a: CHEBI:7027 ! 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose relationship: has_functional_parent CHEBI:28393 ! beta-D-glucosamine [Term] id: CHEBI:44313 name: N-acetyl-alpha-D-galactosamine 1-phosphate def: "The alpha-anomer of N-acetyl-D-galactosamine 1-phosphate." [] synonym: "2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-HTORXGCXDJ" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-alpha-D-galactosamine 1-phosphate" EXACT [UniProt:] synonym: "N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE" EXACT [PDBeChem:] xref: Beilstein:1352736 "Beilstein Registry Number" xref: PDBeChem:NG1 "PDBeChem" is_a: CHEBI:55404 ! N-acetyl-D-galactosamine 1-phosphate [Term] id: CHEBI:443171 name: (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide alt_id: CHEBI:44138 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48611 ! pyrrolecarboxamide is_a: CHEBI:48613 ! amidopiperidine [Term] id: CHEBI:44326 name: spiro[[7-methoxy-5-methyl-1,2-dihydronaphthalene]-3,1'-[5-hydroxy-9-[2-methylamino-2,6-dideoxygalactopyranosyloxy]-5-(2-oxo-1,3-dioxolan-4-yl)-3a,5,9,9a-tetrahydro-3H-1-oxacyclopenta[a]-s-indacen-2-one]] is_a: CHEBI:20954 ! D-galactosaminide is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:39430 ! dioxolane is_a: CHEBI:46836 ! oxacyclopentaindacene is_a: CHEBI:46838 ! cyclic carbonate ester [Term] id: CHEBI:44329 name: neocarzinostatin-glutathione chromophore is_a: CHEBI:20954 ! D-galactosaminide is_a: CHEBI:24335 ! glutathione conjugate is_a: CHEBI:39430 ! dioxolane is_a: CHEBI:46831 ! naphthoate ester is_a: CHEBI:46838 ! cyclic carbonate ester [Term] id: CHEBI:44330 name: 2-(1-\{2-[4-(2-acetylaminopropionylamino)-4-carboxybutyrylamino]-6-aminohexanoylamino}-2-oxoethyl)-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46975 ! 1,3-thiazine is_a: CHEBI:46978 ! thiazinemonocarboxylic acid is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:44337 name: N-acetyl-L-glutamate(2-) alt_id: CHEBI:12575 synonym: "(2S)-2-acetamidopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)pentanedioate" RELATED [ChEBI:] synonym: "C7H9NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1/fC7H9NO5/h8H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RFMMMVDNIPUKGG-RXMWNQDYDW" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-L-glutamate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C00624 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 ! L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:21549 ! N-acetyl-L-glutamate(1-) [Term] id: CHEBI:44338 name: 1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-5-nitro-1H-indole-3-carboxamide is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46921 ! indolecarboxamide [Term] id: CHEBI:44343 name: (1R,2S)-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:10826 alt_id: CHEBI:44340 def: "A cis-1,2-dihydronaphthalene-1,2-diol that has formula C10H10O2." [] synonym: "(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE" RELATED [PDBeChem:] synonym: "(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUHWUSUBHNZCG-VHSXEESVBQ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=Cc2ccccc2[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1909468 "Beilstein Registry Number" xref: KEGG COMPOUND:C04314 "KEGG COMPOUND" xref: PDBeChem:NDH "PDBeChem" is_a: CHEBI:15561 ! cis-1,2-dihydronaphthalene-1,2-diol relationship: is_enantiomer_of CHEBI:38139 ! (1S,2R)-1,2-dihydronaphthalene-1,2-diol [Term] id: CHEBI:44346 name: 4-nitro-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole [Term] id: CHEBI:44348 name: N-ethylsuccinimide def: "A dicarboximide that has formula C6H9NO2." [] synonym: "1-ETHYL-PYRROLIDINE-2,5-DIONE" RELATED [PDBeChem:] synonym: "1-ethylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GHAZCVNUKKZTLG-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N-Ethylsuccinimide" EXACT [ChemIDplus:] xref: Beilstein:116095 "Beilstein Registry Number" xref: ChemIDplus:2314-78-5 "CAS Registry Number" xref: PDBeChem:NEN "PDBeChem" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:44351 name: N-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-L-phenylalanin-N-\{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}amide is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:44352 name: 5-methyl-2'-O-[2-(methylamino)-2-oxoethyl]uridine 5'-(dihydrogen phosphate) is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:44355 name: (3S)-1-(5-deoxy-alpha-D-ribofuranosyl)-1,2,3,6-tetrahydropyridine-3-carboxamide is_a: CHEBI:47896 ! pyridine nucleoside [Term] id: CHEBI:44356 name: N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid alt_id: CHEBI:292 alt_id: CHEBI:44353 def: "A Good's buffer substance, pKa = 7.5 at 20 degreeC." [] synonym: "2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID" RELATED [PDBeChem:] synonym: "2-(tris(hydroxymethyl)methylamino)ethane-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOCBASBOOFNAJA-WXRBYKJCCR" RELATED InChIKey [ChEBI:] synonym: "N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "OCC(CO)(CO)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "TES" RELATED [KEGG COMPOUND:] synonym: "tris(hydroxymethyl)methyl-2-aminomethane sulfonic acid" RELATED [ChemIDplus:] xref: Beilstein:1957061 "Beilstein Registry Number" xref: ChemIDplus:7365-44-8 "CAS Registry Number" xref: KEGG COMPOUND:7365-44-8 "CAS Registry Number" xref: KEGG COMPOUND:C05353 "KEGG COMPOUND" xref: PDBeChem:NES "PDBeChem" is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:37793 ! amino sulfonic acid is_a: CHEBI:39035 ! TES relationship: has_functional_parent CHEBI:15891 ! taurine relationship: is_tautomer_of CHEBI:39036 ! N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate [Term] id: CHEBI:44377 name: (2R,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 ! 5-(hydroxymethyl)piperidine-2,3,4-triol [Term] id: CHEBI:44379 name: 2-aminoadenosine 5'-(dihydrogen phosphate) is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate [Term] id: CHEBI:4439 name: dermatan def: "A mucopolysaccharide consisting of repeating beta-(1->4)-linked L-iduronyl-(beta1->3)-N-acetyl-D-galactosamine units." [] synonym: "(C14H21NO11)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dermatan" EXACT [KEGG COMPOUND:] synonym: "Dermatan L-iduronate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01490 "KEGG COMPOUND" is_a: CHEBI:37395 ! mucopolysaccharide [Term] id: CHEBI:44394 name: m-trimethylammonio(2,2,2-trifluoro-1,1-dihydroxyethyl)benzene synonym: "C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGVDBJQLTHWAJF-UHFFFAOYAA" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:444 name: (S)-cis-N-methylstylopine def: "A N-alkylated alkaloid that has formula C20H20NO4." [] synonym: "(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-4H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-cis-N-methylstylopine" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBUUKFRQPCPYPW-KKSFZXQIBL" RELATED InChIKey [ChEBI:] xref: Beilstein:4723082 "Beilstein Registry Number" xref: KEGG COMPOUND:C06163 "KEGG COMPOUND" is_a: CHEBI:50391 ! N-alkylated alkaloid relationship: has_functional_parent CHEBI:18285 ! (S)-stylopine [Term] id: CHEBI:44401 name: lawsone alt_id: CHEBI:44399 alt_id: CHEBI:506656 alt_id: CHEBI:6395 def: "1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis." [] synonym: "2-hydroxy-1,4-naphthalenedione" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxy-1,4-naphthoquinone" RELATED [IUPAC:] synonym: "2-hydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-HYDROXYNAPHTHOQUINONE" RELATED [PDBeChem:] synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Henna" RELATED [ChemIDplus:] synonym: "InChI=1/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSFWPUWCSPOLJW-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Lawsone" EXACT [KEGG COMPOUND:] synonym: "OC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1565260 "Beilstein Registry Number" xref: ChemIDplus:83-72-7 "CAS Registry Number" xref: Gmelin:4828 "Gmelin Registry Number" xref: KEGG COMPOUND:83-72-7 "CAS Registry Number" xref: KEGG COMPOUND:C10368 "KEGG COMPOUND" xref: NIST Chemistry WebBook:83-72-7 "CAS Registry Number" xref: PDBeChem:NQ "PDBeChem" is_a: CHEBI:25481 ! naphthoquinone relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:50267 ! protective agent [Term] id: CHEBI:44409 name: NADP zwitterion alt_id: CHEBI:13397 alt_id: CHEBI:174904 alt_id: CHEBI:44405 def: "A NADP that has formula C21H28N7O17P3." [] synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28N7O17P3" RELATED FORMULA [ChEBI:] synonym: "codehydrase II" RELATED [ChemIDplus:] synonym: "codehydrogenase II" RELATED [ChemIDplus:] synonym: "coenzyme II" RELATED [ChemIDplus:] synonym: "InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,38H,22-23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XJLXINKUBYWONI-ALXPNPFMDX" RELATED InChIKey [ChEBI:] synonym: "NAD phosphate" RELATED [ChemIDplus:] synonym: "NADP" RELATED [UniProt:] synonym: "NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" RELATED [PDBeChem:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "TPN" RELATED [ChemIDplus:] synonym: "triphosphopyridine nucleotide" RELATED [ChemIDplus:] xref: Beilstein:3885115 "Beilstein Registry Number" xref: ChemIDplus:53-59-8 "CAS Registry Number" xref: PDBeChem:NAP "PDBeChem" is_a: CHEBI:25523 ! NADP relationship: is_conjugate_base_of CHEBI:18009 ! NADP(+) [Term] id: CHEBI:44419 name: 2-nitrophenyl beta-D-fucoside alt_id: CHEBI:38347 alt_id: CHEBI:44415 def: "A beta-D-fucoside that has formula C12H15NO7." [] synonym: "2-nitrophenyl 6-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15NO7" RELATED FORMULA [ChemIDplus:] synonym: "C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWRPIVXPHLYETN-BVWHHUJWBW" RELATED InChIKey [ChEBI:] synonym: "ONPF" RELATED [ChemIDplus:] xref: ChemIDplus:1154-94-5 "CAS Registry Number" is_a: CHEBI:28419 ! beta-D-fucoside [Term] id: CHEBI:44423 name: hydroxyurea alt_id: CHEBI:104730 alt_id: CHEBI:44420 alt_id: CHEBI:5816 def: "An urea that has formula CH4N2O2." [] synonym: "carbamohydroxamic acid" RELATED [ChemIDplus:] synonym: "carbamohydroximic acid" RELATED [ChemIDplus:] synonym: "carbamoyl oxime" RELATED [ChemIDplus:] synonym: "carbamyl hydroxamate" RELATED [ChemIDplus:] synonym: "CH4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydrea" RELATED [ChemIDplus:] synonym: "Hydroxycarbamid" RELATED [ChEBI:] synonym: "hydroxycarbamide" RELATED [ChemIDplus:] synonym: "Hydroxycarbamide" RELATED [KEGG COMPOUND:] synonym: "Hydroxyharnstoff" RELATED [ChEBI:] synonym: "Hydroxyurea" EXACT [KEGG COMPOUND:] synonym: "InChI=1/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/f/h3H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSNHCAURESNICA-DTXNPOPMCG" RELATED InChIKey [ChEBI:] synonym: "N-carbamoylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-hydroxyurea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-HYDROXYUREA" RELATED [PDBeChem:] synonym: "NC(=O)NO" RELATED SMILES [ChEBI:] synonym: "oxyurea" RELATED [ChemIDplus:] xref: ChemIDplus:127-07-1 "CAS Registry Number" xref: ChemIDplus:1741548 "Beilstein Registry Number" xref: Gmelin:130423 "Gmelin Registry Number" xref: KEGG COMPOUND:127-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C07044 "KEGG COMPOUND" xref: PDBeChem:NHY "PDBeChem" is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:44434 name: naphthalene-1,3,6-trisulfonate(3-) alt_id: CHEBI:169537 alt_id: CHEBI:32917 alt_id: CHEBI:44432 def: "A naphthalenetrisulfonate that has formula C10H5O9S3." [] synonym: "[O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C10H5O9S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3/fC10H5O9S3/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPBSAMLXSQCSOX-JWHHDUTECU" RELATED InChIKey [ChEBI:] synonym: "NAPHTHALENE TRISULFONATE" RELATED [PDBeChem:] synonym: "naphthalene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:NTS "PDBeChem" is_a: CHEBI:50552 ! naphthalenetrisulfonate [Term] id: CHEBI:44437 name: 2'-O-[(S)-hydroxy(methylamino)methyl]-5-methyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:44445 name: nimesulide alt_id: CHEBI:185553 alt_id: CHEBI:44440 alt_id: CHEBI:7574 def: "An aromatic ether that has formula C13H12N2O5S." [] synonym: "4'-nitro-2'-phenoxymethanesulfonanilide" RELATED [ChemIDplus:] synonym: "4-NITRO-2-PHENOXYMETHANESULFONANILIDE" RELATED [PDBeChem:] synonym: "C13H12N2O5S" RELATED FORMULA [KEGG DRUG:] synonym: "CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYWYRSMBCFDLJT-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "N-(4-nitro-2-phenoxyphenyl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Nimesulide" EXACT [KEGG DRUG:] xref: Beilstein:2421175 "Beilstein Registry Number" xref: ChemIDplus:51803-78-2 "CAS Registry Number" xref: KEGG DRUG:D01049 "KEGG DRUG" xref: PDBeChem:NIM "PDBeChem" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:27798 ! nitrobenzene relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:4445 name: desflurane def: "An organofluorine compound that has formula C3H2F6O." [] synonym: "(+-)-2-difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [ChemIDplus:] synonym: "1,1,1,2-tetrafluoro-2-(difluoromethoxy)ethane" RELATED [NIST Chemistry WebBook:] synonym: "2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2F6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Desflurane" EXACT [KEGG COMPOUND:] synonym: "difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "FC(F)OC(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DPYMFVXJLLWWEU-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Suprane" RELATED [ChemIDplus:] xref: Beilstein:7286887 "Beilstein Registry Number" xref: ChemIDplus:57041-67-5 "CAS Registry Number" xref: KEGG COMPOUND:57041-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C07519 "KEGG COMPOUND" xref: NIST Chemistry WebBook:57041-67-5 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39832 ! methoxyethane relationship: has_role CHEBI:38870 ! inhalation anaesthetic [Term] id: CHEBI:44454 name: 3-nitro-L-tyrosine alt_id: CHEBI:35130 alt_id: CHEBI:44450 def: "A C-nitro compound that has formula C9H10N2O5." [] synonym: "(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-nitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBTSQILOGYXGMD-UDXUTFKQDQ" RELATED InChIKey [ChEBI:] synonym: "L-3-nitrotyrosine" RELATED [ChemIDplus:] synonym: "N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2813157 "Beilstein Registry Number" xref: ChemIDplus:621-44-3 "CAS Registry Number" is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:44457 name: N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl}ethyl]-L-alaninamide is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:44460 name: naphthalene-2,6-dicarboxylic acid alt_id: CHEBI:33063 alt_id: CHEBI:44459 def: "A dicarboxylic acid that has formula C12H8O4." [] synonym: "2,6-DICARBOXYNAPHTHALENE" RELATED [PDBeChem:] synonym: "2,6-naphthalenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "2,6-naphthalic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=RXOHFPCZGPKIRD-YENFCIRVCW" RELATED InChIKey [ChEBI:] synonym: "naphthalene-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)c1ccc2cc(ccc2c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2051257 "Beilstein Registry Number" xref: ChemIDplus:1141-38-4 "CAS Registry Number" xref: Gmelin:1443903 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1141-38-4 "CAS Registry Number" xref: PDBeChem:NDD "PDBeChem" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:44465 name: 1-(5-\{[3-(1H-benzimidazol-2-yl)propanoyl]amino}-5-deoxy-alpha-L-lyxofuranosyl)cytosine is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:25098 ! lyxoside is_a: CHEBI:26440 ! pyrimidine nucleoside relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:444658 name: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol alt_id: CHEBI:43325 is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:44470 name: N,N,N-trimethyl-N-(4-oxopentyl)ammonium alt_id: CHEBI:327279 alt_id: CHEBI:41468 alt_id: CHEBI:44467 def: "A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and 4-oxopentyl." [] synonym: "5-Tmap" RELATED [ChemIDplus:] synonym: "5-Trimethylammonio-2-pentanone" RELATED [ChemIDplus:] synonym: "C8H18NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKCYTFTWLWVZSO-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Ketopentyltrimethylammonium" RELATED [ChemIDplus:] synonym: "KPTMA" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyl-4-oxopentan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM" RELATED [PDBeChem:] synonym: "Trimethyl(4-oxopentyl)ammonium" RELATED [ChemIDplus:] synonym: "Trimethyl-(4-oxo-pentyl)-ammonium" RELATED [ChEMBL:] xref: ChemIDplus:25351-37-5 "CAS Registry Number" xref: PDBeChem:CHH "PDBeChem" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:44477 name: 4-methylpiperazine-1-carbaldehyde is_a: CHEBI:46907 ! piperazine-1-carbaldehyde is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:44479 name: 2-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium is_a: CHEBI:35689 ! tetrazoles is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:38768 ! phthalazines [Term] id: CHEBI:44480 name: 5-(p-nitrophenylphosphonate)pentanoic acid def: "A nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7." [] synonym: "(5-hydroxy-5-oxo-pentyl)-(4-nitrophenoxy)phosphinate" RELATED [PDB:] synonym: "4-nitrophenyl (4-carboxybutyl)phosphonate" RELATED [PDBeChem:] synonym: "4-nitrophenyl (4-carboxybutyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID" RELATED [PDBeChem:] synonym: "C11H13NO7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1/fC11H13NO7P/h13H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVVZSEXTAACTPS-PTYORSHUCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:8599084 "PubMed citation" xref: CiteXplore:9180069 "PubMed citation" xref: PDB:1AJ7 "PDB" xref: PDB:1GAF "PDB" xref: PDBeChem:NPE "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:59635 ! organophosphonate oxoanion relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44481 name: N-ethyl-1-(2-iodoadenin-9-yl)-1-deoxy-beta-D-ribofuranuronamide is_a: CHEBI:22260 ! adenosines is_a: CHEBI:37142 ! organoiodine compound [Term] id: CHEBI:44485 name: N-ethylmaleimide alt_id: CHEBI:103889 alt_id: CHEBI:44483 alt_id: CHEBI:7269 def: "A maleimide that has formula C6H7NO2." [] synonym: "1-ethyl-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN1C(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "Ethylmaleimide" RELATED [ChemIDplus:] synonym: "InChI=1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDFGOPSGAURCEO-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N-ETHYLMALEIMIDE" EXACT [PDBeChem:] synonym: "N-Ethylmaleimide" EXACT [KEGG COMPOUND:] synonym: "NEM" RELATED [NIST Chemistry WebBook:] xref: Beilstein:112448 "Beilstein Registry Number" xref: ChemIDplus:128-53-0 "CAS Registry Number" xref: Gmelin:405614 "Gmelin Registry Number" xref: KEGG COMPOUND:128-53-0 "CAS Registry Number" xref: KEGG COMPOUND:C02441 "KEGG COMPOUND" xref: NIST Chemistry WebBook:128-53-0 "CAS Registry Number" xref: PDBeChem:NEQ "PDBeChem" is_a: CHEBI:55417 ! maleimides relationship: has_functional_parent CHEBI:16072 ! maleimide [Term] id: CHEBI:44489 name: [(1R)-2-(3-\{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48613 ! amidopiperidine relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:4449 name: desipramine hydrochloride def: "A hydrochloride that has formula C18H23ClN2." [] synonym: "10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine hydrochloride" RELATED [ChemIDplus:] synonym: "10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine monohydrochloride" RELATED [ChemIDplus:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CNCCCN1c2ccccc2CCc3ccccc13" RELATED SMILES [ChEBI:] synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:] synonym: "Demethylimipramine hydrochloride" RELATED [ChemIDplus:] synonym: "Desimipramine, hydrochloride" RELATED [ChemIDplus:] synonym: "Desipramine HCl" RELATED [ChemIDplus:] synonym: "Desipramine monohydrochloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine chloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine hydrochloride" RELATED [ChemIDplus:] synonym: "Desmethylimipramine monohydrochloride" RELATED [ChemIDplus:] synonym: "DMI hydrochloride" RELATED [ChemIDplus:] synonym: "Imipraminedemethyl hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H/fC18H22N2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAEWZDYWZHIUCT-CEEGOLGHCF" RELATED InChIKey [ChEBI:] synonym: "N-(gamma-Methylaminopropyl)iminodibenzyl hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:4166006 "Beilstein Registry Number" xref: ChemIDplus:58-28-6 "CAS Registry Number" xref: DrugBank:DB01151 "DrugBank" xref: KEGG DRUG:D00812 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:47781 ! desipramine [Term] id: CHEBI:44491 name: 4-(\{5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO def: "The 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO." [] synonym: "[4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-2,2,6,6-tetramethylpiperidin-1-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N6O5" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YKHCZDZMODGNFT-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE" RELATED [PDBeChem:] synonym: "N-(2-aminoethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxido-piperidin-4-yl)benzene-1,3-diamine" RELATED [PDB:] xref: CiteXplore:1920408 "PubMed citation" xref: PDB:1BAF "PDB" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:39477 ! aminoxyls is_a: CHEBI:48588 ! aminopiperidine relationship: has_functional_parent CHEBI:32849 ! TEMPO relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44492 name: (1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid alt_id: CHEBI:33092 alt_id: CHEBI:44488 def: "An anthraquinone that has formula C16H10O6." [] synonym: "(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID" RELATED [PDBeChem:] synonym: "(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKFRFGXQHSBCQM-GPQMBLKYCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "OXIDIZED ACETYL DITHRANOL" RELATED [PDBeChem:] xref: PDBeChem:OAL "PDBeChem" is_a: CHEBI:22580 ! anthraquinone [Term] id: CHEBI:44493 name: 2-(oxaloamino)benzoic acid alt_id: CHEBI:30869 alt_id: CHEBI:330277 alt_id: CHEBI:44490 def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." [] synonym: "2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(OXALYL-AMINO)-BENZOIC ACID" RELATED [PDBeChem:] synonym: "2-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:] synonym: "C9H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYNNSFEMMNINN-TUSFSZEUCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2808171 "Beilstein Registry Number" xref: PDBeChem:OBA "PDBeChem" is_a: CHEBI:37813 ! (oxaloamino)benzoic acid relationship: has_functional_parent CHEBI:30754 ! anthranilic acid [Term] id: CHEBI:44499 name: methyl nonanoate synonym: "CCCCCCCCC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IJXHLVMUNBOGRR-UHFFFAOYAA" RELATED InChIKey [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:48318 ! fragrance relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:445025 name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea alt_id: CHEBI:47193 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:44503 name: [(3R,4R)-4-hydroxypyrrolidin-3-yl]methyl dihydrogen phosphate is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:46777 ! monohydroxypyrrolidine [Term] id: CHEBI:44504 name: nogalamycin def: "An anthracycline that has formula C39H49NO16." [] synonym: "[H][C@]12C[C@@H](C[C@](C)(O1)c1cc(O)c3C(=O)c4c(O)c5[C@H](C[C@](C)(O)[C@H](C(=O)OC)c5cc4C(=O)c3c1C2)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]1OC)N(C)C" RELATED SMILES [ChEBI:] synonym: "C39H49NO16" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C39H49NO13/c1-16-33(48-7)39(4,47)34(49-8)36(51-16)52-24-15-37(2,46)29(35(45)50-9)20-12-21-27(31(43)25(20)24)32(44)28-23(41)13-22-19(26(28)30(21)42)11-18-10-17(40(5)6)14-38(22,3)53-18/h12-13,16-18,24,29,33-34,36,41,43,46-47H,10-11,14-15H2,1-9H3/t16-,17-,18+,24-,29-,33-,34-,36-,37-,38-,39+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MAZYQGHSTXUZJF-ZBRHGPMOBK" RELATED InChIKey [ChEBI:] synonym: "NOGALAMYCIN" EXACT [PDBeChem:] synonym: "Nogalamycine" RELATED [ChemIDplus:] synonym: "Nogalamycinum" RELATED [ChemIDplus:] xref: ChemIDplus:1404-15-5 "CAS Registry Number" xref: PDBeChem:NGM "PDBeChem" is_a: CHEBI:48120 ! anthracycline relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:44509 name: 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-nitro-1H-pyrrole is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:445093 name: 7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine alt_id: CHEBI:40262 is_a: CHEBI:26421 ! pyridines is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:44515 name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate def: "Conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid." [] synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1/fC14H17N2O6/h15H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XAYGJFACOIKJCT-LNAAMLNGCM" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: PDBeChem:NPC "PDBeChem" is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:44604 ! 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid [Term] id: CHEBI:445157 name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-\{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl}propyl]carbamate alt_id: CHEBI:39911 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:47790 ! furofuran [Term] id: CHEBI:44520 name: methoxy group alt_id: CHEBI:30783 alt_id: CHEBI:44519 synonym: "-OMe" RELATED [IUPAC:] synonym: "CH3-O-" RELATED [IUPAC:] synonym: "CH3O" RELATED FORMULA [ChEBI:] synonym: "methoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "METHOXY GROUP" EXACT [PDBeChem:] xref: PDBeChem:OME "PDBeChem" is_a: CHEBI:22338 ! alkyloxy group relationship: is_substituent_group_from CHEBI:17790 ! methanol [Term] id: CHEBI:44526 name: (10E,12Z)-octadeca-10,12-dienoic acid alt_id: CHEBI:38395 alt_id: CHEBI:44522 def: "An octadeca-10,12-dienoic acid that has formula C18H32O2." [] synonym: "(10E,12Z)-octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C=C/CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=GKJZMAHZJGSBKD-RJZCTWRVDN" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030125 "LIPID MAPS instance" xref: PDBeChem:ODD "PDBeChem" is_a: CHEBI:36331 ! octadeca-10,12-dienoic acid [Term] id: CHEBI:4453 name: desogestrel alt_id: CHEBI:529174 def: "A 17beta-hydroxy steroid that has formula C22H30O." [] synonym: "13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol" RELATED [ChemIDplus:] synonym: "17alpha-ethynyl-11-methylidene-18a-homo-estr-4-en-17beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC=C1CC[C@@]3([H])[C@]4([H])CC[C@@](O)(C#C)[C@@]4(CC)CC(=C)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "C22H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cerazette" RELATED BRAND_NAME [DrugBank:] synonym: "desogestrel" RELATED INN [ChEBI:] synonym: "desogestrelum" RELATED INN [ChEBI:] synonym: "InChI=1/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPLCPCMSCLEKRS-BPIQYHPVBN" RELATED InChIKey [ChEBI:] xref: Beilstein:5094648 "Beilstein Registry Number" xref: ChemIDplus:54024-22-5 "CAS Registry Number" xref: DrugBank:DB00304 "DrugBank" xref: KEGG COMPOUND:C07629 "KEGG COMPOUND" xref: KEGG DRUG:D02367 "KEGG DRUG" xref: LIPID MAPS:LMST02030104 "LIPID MAPS instance" xref: Patent:DE2361120 "Patent" xref: Patent:US3927046 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50745 ! progestogen [Term] id: CHEBI:44532 name: (3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-\{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:33853 ! phenols is_a: CHEBI:35285 ! iminium betaine is_a: CHEBI:48338 ! pyrazinoisoquinoline [Term] id: CHEBI:44535 name: (4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is_a: CHEBI:33853 ! phenols is_a: CHEBI:38312 ! pyrazolidines [Term] id: CHEBI:44540 name: 6-(tetrahydrofuran-2-ylmethoxy)-9H-purin-2-amine is_a: CHEBI:20702 ! 2-aminopurine is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:44541 name: (2S)-N-\{(1R,2R)-1-benzyl-2-hydroxy-3-[(\{4-[(E)-(hydroxyimino)methyl]phenyl}sulfonyl)(2-methylpropyl)amino]propyl}-3-methyl-2-\{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide is_a: CHEBI:22307 ! aldoxime is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:44548 name: N(2)-L-ornithino group synonym: "-Orn" RELATED [JCBN:] synonym: "[(1S)-4-amino-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-L-ornithino" RELATED [JCBN:] synonym: "N(alpha)-L-ornithino" RELATED [ChEBI:] is_a: CHEBI:46930 ! N(2)-ornithino group relationship: is_substituent_group_from CHEBI:15729 ! L-ornithine [Term] id: CHEBI:44549 name: 4-amino-5-aminomethyl-2-methylpyrimidine def: "An aminopyrimidine ccompound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively." [] synonym: "2-Methyl-4-amino-5-aminomethylpyrimidine" RELATED [ChemIDplus:] synonym: "4-Amino-2-methylpyrimidine-5-methylamine" RELATED [ChemIDplus:] synonym: "5-(aminomethyl)-2-methylpyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(CN)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/f/h8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOHTVFCSKFMLL-FSHFIPFOCO" RELATED InChIKey [ChEBI:] xref: Beilstein:126861 "Beilstein Registry Number" xref: ChemIDplus:95-02-3 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: Gmelin:675545 "Gmelin Registry Number" xref: PDBeChem:NSP "PDBeChem" is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:44551 name: 2-deoxy-alpha-D-ribofuranose 5-phosphate is_a: CHEBI:55513 ! 2-deoxy-D-ribofuranose 5-phosphate [Term] id: CHEBI:44557 name: nitrilotriacetic acid alt_id: CHEBI:34889 alt_id: CHEBI:44555 def: "A NTA that has formula C6H9NO6." [] synonym: "2,2',2''-nitrilotriacetic acid" RELATED [PDBeChem:] synonym: "alpha,alpha',alpha''-trimethylaminetricarboxylic acid" RELATED [ChemIDplus:] synonym: "C6H9NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Complexon I" RELATED [ChEBI:] synonym: "H3nta" RELATED [IUPAC:] synonym: "InChI=1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYIUFZLHCRTH-SOMQBULBCI" RELATED InChIKey [ChEBI:] synonym: "Komplexon I" RELATED [ChEBI:] synonym: "N(CH2-COOH)3" RELATED [IUPAC:] synonym: "N,N-bis(carboxymethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrilo-2,2',2''-triacetic acid" RELATED [ChemIDplus:] synonym: "NITRILOTRIACETIC ACID" EXACT [PDBeChem:] synonym: "Nitrilotriacetic acid" EXACT [KEGG COMPOUND:] synonym: "Nitrilotriessigsaeure" RELATED [ChEBI:] synonym: "NTA" RELATED [ChemIDplus:] synonym: "OC(=O)CN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "tri(carboxymethyl)amine" RELATED [ChemIDplus:] synonym: "triglycine" RELATED [ChemIDplus:] synonym: "Triglycollamic acid" RELATED [KEGG COMPOUND:] synonym: "Trilon A" RELATED [ChemIDplus:] xref: ChemIDplus:139-13-9 "CAS Registry Number" xref: ChemIDplus:1710776 "Beilstein Registry Number" xref: Gmelin:3726 "Gmelin Registry Number" xref: KEGG COMPOUND:139-13-9 "CAS Registry Number" xref: KEGG COMPOUND:C14695 "KEGG COMPOUND" xref: NIST Chemistry WebBook:139-13-9 "CAS Registry Number" xref: PDBeChem:NTA "PDBeChem" is_a: CHEBI:27093 ! tricarboxylic acid is_a: CHEBI:39054 ! NTA relationship: is_conjugate_acid_of CHEBI:39053 ! nitrilotriacetate(1-) [Term] id: CHEBI:44571 name: L-ornithine residue synonym: "-Orn-" RELATED [JCBN:] synonym: "C5H10N2O" RELATED FORMULA [ChEBI:] synonym: "L-ornithyl" RELATED [ChEBI:] synonym: "Orn" RELATED [JCBN:] is_a: CHEBI:46928 ! ornithine residue relationship: is_substituent_group_from CHEBI:15729 ! L-ornithine [Term] id: CHEBI:44576 name: 2'-hydroxybiphenyl-2-sulfinic acid alt_id: CHEBI:44572 alt_id: CHEBI:965 def: "An organosulfinic acid that has formula C12H10O3S." [] synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Hydroxybiphenyl-2-sulfinate" RELATED [KEGG COMPOUND:] synonym: "2-(2-Hydroxyphenyl)benzenesulfinate" RELATED [KEGG COMPOUND:] synonym: "C12H10O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPKSNFTYZHYEKV-YHMJCDSICI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1-c1ccccc1S(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4427340 "Beilstein Registry Number" xref: KEGG COMPOUND:77136-31-3 "CAS Registry Number" xref: KEGG COMPOUND:C06742 "KEGG COMPOUND" is_a: CHEBI:24681 ! hydroxybiphenyls is_a: CHEBI:37783 ! organosulfinic acid relationship: is_conjugate_acid_of CHEBI:18218 ! 2'-hydroxybiphenyl-2-sulfinate [Term] id: CHEBI:44588 name: 1-naphthyloxyacetic acid alt_id: CHEBI:33078 alt_id: CHEBI:44587 def: "A naphthyloxyacetic acid that has formula C12H10O3." [] synonym: "(1-naphthalenyloxy)acetic acid" RELATED [ChemIDplus:] synonym: "(1-naphthyloxy)acetic acid" RELATED [IUPAC:] synonym: "(naphthalen-1-yloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-naphthoxyacetic acid" RELATED [ChemIDplus:] synonym: "1-naphthyloxyacetic acid" EXACT [ChemIDplus:] synonym: "C12H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHRYSOFWKRRLMI-NDKGDYFDCI" RELATED InChIKey [ChEBI:] synonym: "NAPHTHYLOXYACETIC ACID" RELATED [PDBeChem:] synonym: "OC(=O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1912165 "Beilstein Registry Number" xref: ChemIDplus:2976-75-2 "CAS Registry Number" xref: Gmelin:2157801 "Gmelin Registry Number" xref: PDBeChem:NOA "PDBeChem" is_a: CHEBI:50396 ! naphthyloxyacetic acid relationship: has_functional_parent CHEBI:10319 ! 1-naphthol [Term] id: CHEBI:44596 name: (1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:48393 ! pyridazinodiazepine [Term] id: CHEBI:44598 name: 5-(\{4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid def: "A monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9." [] synonym: "5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)/f/h19,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=RKJXWOJUCCBWSC-YGZLFCMACJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1" RELATED SMILES [ChEBI:] xref: CiteXplore:10353817 "PubMed citation" xref: PDB:35C8 "PDB" is_a: CHEBI:35735 ! dicarboxylic acid monoamide is_a: CHEBI:48724 ! piperidine N-oxide relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44600 name: 4-[amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:46849 ! piperazinium salt [Term] id: CHEBI:44602 name: (E,E,Z)-octadeca-11,13,15-trienoic acid alt_id: CHEBI:38385 alt_id: CHEBI:44599 def: "An octadeca-11,13,15-trienoic acid that has formula C18H30O2." [] synonym: "(11E,13E,15Z)-octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C=C/C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSXWVPXJLXTOQQ-MVGCPKDEDE" RELATED InChIKey [ChEBI:] xref: PDBeChem:ODT "PDBeChem" is_a: CHEBI:38386 ! octadeca-11,13,15-trienoic acid [Term] id: CHEBI:44604 name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid def: "An N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent." [] synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/f/h15,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=XAYGJFACOIKJCT-HKZSAXFUCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: PDBeChem:NP "PDBeChem" is_a: CHEBI:51569 ! N-acylamino acid relationship: has_functional_parent CHEBI:16586 ! 6-aminohexanoic acid relationship: is_conjugate_acid_of CHEBI:44515 ! 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate [Term] id: CHEBI:44605 name: 8-oxoguanine alt_id: CHEBI:29116 alt_id: CHEBI:44603 def: "A cyclic pseudoketone that has formula C5H3N5O2." [] synonym: "2-amino-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-OXOGUANINE" EXACT [PDBeChem:] synonym: "C5H3N5O2" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)/f/h10H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UBKVUFQGVWHZIR-DBKROKPBCL" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2=NC(=O)N=c2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: ChemIDplus:82014-86-6 "CAS Registry Number" xref: PDBeChem:OXG "PDBeChem" is_a: CHEBI:36588 ! cyclic pseudoketone relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:44608 name: (4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide relationship: has_functional_parent CHEBI:16908 ! NADH [Term] id: CHEBI:44612 name: 3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide def: "A 2-pyrrolidine having a 3-oxododecanamido group at the 3-position." [] synonym: "3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=VEYZCVBECUYIJZ-KBBVBMIMDS" RELATED InChIKey [ChEBI:] xref: Beilstein:10471648 "Beilstein Registry Number" xref: CiteXplore:17400249 "PubMed citation" xref: PDB:2NTF "PDB" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:18037 ! 3-oxolauric acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44618 name: (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one def: "A pyrrolidinone that has formula C8H14N2O3." [] synonym: "C8H14N2O3" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFXLIWWJCODDL-WPVRSARNDR" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO" RELATED SMILES [ChEBI:] xref: PDBeChem:OCQ "PDBeChem" is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:4462 name: dexamethasone sodium phosphate def: "A steroid phosphate that has formula C22H28FNa2O8P." [] synonym: "[Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "C22H28FNa2O8P" RELATED FORMULA [ChEBI:] synonym: "C22H28FO8P.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "Dalalone" RELATED [KEGG DRUG:] synonym: "Dexamethasone 21-(disodium phosphate)" RELATED [ChemIDplus:] synonym: "Dexamethasone sodium phosphate" EXACT [KEGG DRUG:] synonym: "disodium 9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1/fC22H28FO8P.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=PLCQGRYPOISRTQ-XUFKQIGMDM" RELATED InChIKey [ChEBI:] synonym: "Sodium dexamethasone phosphate" RELATED [ChemIDplus:] xref: ChemIDplus:2392-39-4 "CAS Registry Number" xref: KEGG DRUG:2392-39-4 "CAS Registry Number" xref: KEGG DRUG:D00975 "KEGG DRUG" is_a: CHEBI:36944 ! steroid phosphate relationship: has_functional_parent CHEBI:41879 ! dexamethasone [Term] id: CHEBI:44626 name: 3-prop-2-yn-1-yl-1,3-oxazolidin-2-one is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:44630 name: octane-1,8-diol alt_id: CHEBI:34901 alt_id: CHEBI:44627 def: "An octanediol that has formula C8H18O2." [] synonym: "1,8-Octanediol" RELATED [KEGG COMPOUND:] synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OEIJHBUUFURJLI-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "OCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "octamethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "Octan-1,8-diol" RELATED [NIST Chemistry WebBook:] synonym: "Octane-1,8-diol" EXACT [KEGG COMPOUND:] synonym: "octane-1,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "OCTANE-1,8-DIOL" EXACT [PDBeChem:] xref: Beilstein:1633499 "Beilstein Registry Number" xref: ChemIDplus:629-41-4 "CAS Registry Number" xref: Gmelin:1524772 "Gmelin Registry Number" xref: KEGG COMPOUND:629-41-4 "CAS Registry Number" xref: KEGG COMPOUND:C14218 "KEGG COMPOUND" xref: NIST Chemistry WebBook:629-41-4 "CAS Registry Number" xref: PDBeChem:ODI "PDBeChem" is_a: CHEBI:37872 ! octanediol [Term] id: CHEBI:44632 name: (S)-pyrrolidin-2-ylmethylamine def: "A pyrrolidin-2-ylmethylamine that has formula C5H12N2." [] synonym: "(2S)-PYRROLIDIN-2-YLMETHYLAMINE" RELATED [PDBeChem:] synonym: "1-[(2S)-pyrrolidin-2-yl]methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKXFNABVHIUAC-YFKPBYRVBR" RELATED InChIKey [ChEBI:] synonym: "NC[C@@H]1CCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:79842 "Beilstein Registry Number" xref: Gmelin:1124300 "Gmelin Registry Number" xref: Gmelin:26658 "Gmelin Registry Number" xref: PDBeChem:P2Y "PDBeChem" is_a: CHEBI:50468 ! pyrrolidin-2-ylmethylamine relationship: is_enantiomer_of CHEBI:50470 ! (R)-pyrrolidin-2-ylmethylamine [Term] id: CHEBI:44639 name: tert-butylamine alt_id: CHEBI:113395 def: "A primary aliphatic amine that has formula C4H11N." [] synonym: "1,1-Dimethylethanamine" RELATED [ChemIDplus:] synonym: "1,1-Dimethylethylamine" RELATED [ChemIDplus:] synonym: "2-Methyl-2-propanamine" RELATED [ChemIDplus:] synonym: "2-Methyl-2-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11N" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N" RELATED SMILES [ChEBI:] synonym: "Erbumine" RELATED [ChemIDplus:] synonym: "InChI=1/C4H11N/c1-4(2,3)5/h5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YBRBMKDOPFTVDT-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "t-Butylamine" RELATED [ChemIDplus:] synonym: "TERTIARY-BUTYLAMINE" RELATED [PDBeChem:] synonym: "Trimethylaminomethane" RELATED [ChemIDplus:] xref: Beilstein:605267 "Beilstein Registry Number" xref: ChemIDplus:75-64-9 "CAS Registry Number" xref: Gmelin:1867 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-64-9 "CAS Registry Number" xref: PDBeChem:NTB "PDBeChem" is_a: CHEBI:17062 ! primary aliphatic amine [Term] id: CHEBI:4464 name: dexchlorpheniramine def: "A chlorphenamine that has formula C16H19ClN2." [] synonym: "(+)-chlorpheniramine" RELATED [NIST Chemistry WebBook:] synonym: "(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine" RELATED [NIST Chemistry WebBook:] synonym: "C16H19ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "d-chlorpheniramine" RELATED [ChemIDplus:] synonym: "Dapriton" RELATED BRAND_NAME [KEGG DRUG:] synonym: "dexchlorpheniramine" RELATED INN [KEGG DRUG:] synonym: "Dexchlorpheniramine" EXACT [KEGG COMPOUND:] synonym: "dexchlorpheniraminum" RELATED INN [ChemIDplus:] synonym: "dexclorfeniramina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOYKEARSMXGVTM-HNNXBMFYBM" RELATED InChIKey [ChEBI:] xref: Beilstein:6483076 "Beilstein Registry Number" xref: Beilstein:87360 "Beilstein Registry Number" xref: ChemIDplus:25523-97-1 "CAS Registry Number" xref: KEGG COMPOUND:25523-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C06946 "KEGG COMPOUND" xref: KEGG DRUG:D07803 "KEGG DRUG" xref: NIST Chemistry WebBook:25523-97-1 "CAS Registry Number" xref: Patent:US3061517 "Patent" is_a: CHEBI:52010 ! chlorphenamine relationship: is_enantiomer_of CHEBI:52013 ! levochlorpheniramine [Term] id: CHEBI:44658 name: okadaic acid alt_id: CHEBI:118873 alt_id: CHEBI:44655 alt_id: CHEBI:7733 def: "A polycyclic ether that has formula C44H68O13." [] synonym: "(2R)-2-hydroxy-3-{(2S,5R,6R,8S)-5-hydroxy-8-[(2R,3E)-4-((2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl)but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Deepithio-9,10-didehydroacanthifolicin" RELATED [ChemIDplus:] synonym: "[H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\\C=C\\[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1)C[C@@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C44H68O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1/f/h48H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNDVLZJODHBUFM-JOWSOXTJDU" RELATED InChIKey [ChEBI:] xref: Beilstein:4640246 "Beilstein Registry Number" xref: Beilstein:4900372 "Beilstein Registry Number" xref: Beilstein:5471989 "Beilstein Registry Number" xref: ChemIDplus:78111-17-8 "CAS Registry Number" is_a: CHEBI:36468 ! polycyclic ether relationship: has_role CHEBI:22986 ! calcium ionophore relationship: has_role CHEBI:37153 ! protein serine/threonine phosphatase inhibitor [Term] id: CHEBI:4466 name: dexmedetomidine alt_id: CHEBI:144905 def: "A medetomidine that has formula C13H16N2." [] synonym: "(+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole" RELATED [ChemIDplus:] synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "dexmedetomidina" RELATED INN [ChemIDplus:] synonym: "Dexmedetomidine" EXACT [KEGG COMPOUND:] synonym: "dexmedetomidine" RELATED INN [ChemIDplus:] synonym: "dexmedetomidinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHVIMMYOGQXCV-IOOGYFCEDJ" RELATED InChIKey [ChEBI:] synonym: "MPV 1440" RELATED [IUPHAR:] xref: Beilstein:5906875 "Beilstein Registry Number" xref: ChemIDplus:113775-47-6 "CAS Registry Number" xref: DrugBank:DB00633 "DrugBank" xref: KEGG COMPOUND:113775-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C07450 "KEGG COMPOUND" xref: KEGG DRUG:D00514 "KEGG DRUG" xref: Patent:GB2206880 "Patent" xref: Patent:US4910214 "Patent" is_a: CHEBI:48552 ! medetomidine relationship: has_role CHEBI:35569 ! alpha-adrenergic agonist relationship: is_enantiomer_of CHEBI:48555 ! levomedetomidine [Term] id: CHEBI:44667 name: L-ornithinium(2+) def: "An ornithinium(2+) that has formula C5H14N2O2." [] synonym: "(1S)-1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1/fC5H14N2O2/h6-8H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-GDGSSFHNDF" RELATED InChIKey [ChEBI:] synonym: "L-ornithine dication" RELATED [JCBN:] synonym: "L-ornithinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithinium(2+)" EXACT [JCBN:] synonym: "ORNITHINE" RELATED [PDBeChem:] xref: Gmelin:1068689 "Gmelin Registry Number" xref: PDBeChem:ORN_LFOH "PDBeChem" is_a: CHEBI:46913 ! ornithinium(2+) relationship: is_conjugate_acid_of CHEBI:46911 ! L-ornithinium(1+) [Term] id: CHEBI:44671 name: 1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-4(1H)-one is_a: CHEBI:36980 ! pyridine nucleotide [Term] id: CHEBI:44673 name: N(5)-acetyl-L-ornithine def: "An N(5)-acyl-L-ornithine compound having acetyl as the acyl group." [] synonym: "C7H14N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRXKAYJJGAAOBP-RXFMGVAGDC" RELATED InChIKey [ChEBI:] synonym: "N(5)-acetyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-Acetyl-L-ornithine" EXACT [ChemIDplus:] synonym: "N(delta)-Acetylornithine" RELATED [ChemIDplus:] synonym: "N~5~-acetyl-L-ornithine" RELATED [PDBeChem:] xref: Beilstein:1724718 "Beilstein Registry Number" xref: ChemIDplus:2185-16-2 "CAS Registry Number" xref: PDBeChem:ORQ "PDBeChem" is_a: CHEBI:17339 ! N(5)-acyl-L-ornithine [Term] id: CHEBI:44678 name: alpha-D-glucosamine alt_id: CHEBI:35185 alt_id: CHEBI:44674 def: "A 2-amino-2-deoxy-D-glucopyranose that has formula C6H13NO5." [] synonym: "2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-UKFBFLRUBK" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1723617 "Beilstein Registry Number" xref: Gmelin:1653887 "Gmelin Registry Number" xref: PDBeChem:PA1 "PDBeChem" is_a: CHEBI:47977 ! 2-amino-2-deoxy-D-glucopyranose relationship: has_functional_parent CHEBI:17925 ! alpha-D-glucose [Term] id: CHEBI:44680 name: 3-oxooctanoic acid alt_id: CHEBI:37106 alt_id: CHEBI:44675 def: "A 3-oxo monocarboxylic acid that has formula C8H14O3." [] synonym: "3-keto-n-caprylic acid" RELATED [LIPID MAPS:] synonym: "3-Ketooctanoic acid" RELATED [ChemIDplus:] synonym: "3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FWNRRWJFOZIGQZ-KZFATGLACV" RELATED InChIKey [ChEBI:] xref: Beilstein:1761409 "Beilstein Registry Number" xref: ChemIDplus:13283-91-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01060017 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid [Term] id: CHEBI:4469 name: (S)-amphetamine alt_id: CHEBI:123199 def: "An amphetamine that has formula C9H13N." [] synonym: "(+)-(S)-amphetamine" RELATED [ChemIDplus:] synonym: "(+)-alpha-methylphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "(+)-alpha-methylphenylethylamine" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "(S)-(+)-amphetamine" RELATED [ChemIDplus:] synonym: "(S)-(+)-beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-1-phenyl-2-aminopropane" RELATED [ChemIDplus:] synonym: "(S)-1-phenyl-2-propylamine" RELATED [ChemIDplus:] synonym: "(S)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "(S)-amphetamine" EXACT [NIST Chemistry WebBook:] synonym: "C9H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "d-amphetamine" RELATED [ChemIDplus:] synonym: "dexamphetamine" RELATED [NIST Chemistry WebBook:] synonym: "Dextroamphetamine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWTSXDURSIMDCE-QMMMGPOBBF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2205872 "Beilstein Registry Number" xref: ChemIDplus:51-64-9 "CAS Registry Number" xref: DrugBank:DB01576 "DrugBank" xref: Gmelin:1125854 "Gmelin Registry Number" xref: KEGG COMPOUND:51-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C07884 "KEGG COMPOUND" xref: KEGG DRUG:D03740 "KEGG DRUG" xref: NIST Chemistry WebBook:51-64-9 "CAS Registry Number" is_a: CHEBI:2679 ! amphetamine relationship: is_enantiomer_of CHEBI:42724 ! (R)-amphetamine [Term] id: CHEBI:44692 name: phosphonoacetohydroxamic acid alt_id: CHEBI:252895 def: "The hydroxamate of phosphonoacetic acid." [] synonym: "(2-(Hydroxyamino)-2-oxoethyl)phosphonic acid" RELATED [ChemIDplus:] synonym: "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid" RELATED [PDBeChem:] synonym: "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDKRAXXVBWHMRH-UXQYJXSCCS" RELATED InChIKey [ChEBI:] synonym: "ONC(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Phosphonoacetohydroxamate" RELATED [ChemIDplus:] synonym: "Phosphonoacetohydroxamic Acid" EXACT [DrugBank:] synonym: "PHOSPHONOACETOHYDROXAMIC ACID" EXACT [PDBeChem:] xref: ChemIDplus:89873-30-3 "CAS Registry Number" xref: DrugBank:DB03645 "DrugBank" xref: KEGG COMPOUND:C05347 "KEGG COMPOUND" xref: PDBeChem:PAH "PDBeChem" is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:37592 ! organic phosphonate relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:44699 name: 1-O-dodecanoyl-2-O-pentacosanoyl-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine having a dodecanoyl group at the 1-position and a pentacosanoyl group at the 2-position." [] synonym: "(7R)-7-[(dodecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphatritriacontan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H91NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/p+1/t43-/m1/s1/fC45H91NO8P/h49H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWHAREAUZBVBDS-WKJZQKIZDI" RELATED InChIKey [ChEBI:] xref: CiteXplore:16002697 "PubMed citation" xref: PDB:1ZHN "PDB" is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:4470 name: dextromethorphan def: "A morphinane alkaloid that has formula C18H25NO." [] synonym: "3-methoxy-17-methylmorphinan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2Cc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C18H25NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "d-Methorphan" RELATED [ChemIDplus:] synonym: "delta-Methorphan" RELATED [ChemIDplus:] synonym: "Dextromethorphan" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKXZASYAUGDDCJ-CGTJXYLNBQ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:125-71-3 "CAS Registry Number" xref: KEGG COMPOUND:125-71-3 "CAS Registry Number" xref: KEGG COMPOUND:C06947 "KEGG COMPOUND" is_a: CHEBI:25418 ! morphinane alkaloid [Term] id: CHEBI:44700 name: L-ornithyl group synonym: "(2S)-2,5-diaminopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O" RELATED FORMULA [ChEBI:] synonym: "L-ornithyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Orn-" RELATED [JCBN:] is_a: CHEBI:46929 ! ornithyl group relationship: is_substituent_group_from CHEBI:15729 ! L-ornithine [Term] id: CHEBI:44712 name: (S)-oxalosuccinic acid def: "An oxalosuccinic acid that has formula C6H6O7." [] synonym: "(2S)-1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-OXALOSUCCINIC ACID" RELATED [PDBeChem:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1/f/h7,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFSCUAXLTRFIDC-VZFORSNADM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:OXS "PDBeChem" is_a: CHEBI:7815 ! oxalosuccinic acid [Term] id: CHEBI:44715 name: (R)-octopamine alt_id: CHEBI:38479 alt_id: CHEBI:44710 def: "An octopamine that has formula C8H11NO2." [] synonym: "4-(2R-AMINO-1-HYDROXYETHYL)PHENOL" RELATED [PDBeChem:] synonym: "4-[(1R)-2-amino-1-hydroxyethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGUCRYDKWKLMG-QMMMGPOBBO" RELATED InChIKey [ChEBI:] synonym: "NC[C@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:3198352 "Beilstein Registry Number" xref: Beilstein:4741840 "Beilstein Registry Number" xref: PDBeChem:OTR "PDBeChem" is_a: CHEBI:17134 ! octopamine relationship: is_enantiomer_of CHEBI:44808 ! (S)-octopamine [Term] id: CHEBI:44722 name: 2-(beta-D-glucosyl)-5-methyl-1,3,4-oxadiazole def: "A 1,3,4-oxadiazole that has formula C9H14N2O6." [] synonym: "(1R)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE" RELATED [PDBeChem:] synonym: "C9H14N2O6" RELATED FORMULA [ChEBI:] synonym: "Cc1nnc(o1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCSFWJQLIPWUFZ-JAJWTYFOBB" RELATED InChIKey [ChEBI:] xref: PDBeChem:OX2 "PDBeChem" is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:46810 ! 1,3,4-oxadiazole [Term] id: CHEBI:44725 name: dihydro-5-azaorotic acid alt_id: CHEBI:30862 alt_id: CHEBI:44723 def: "A 1,3,5-triazinane that has formula C4H5N3O4." [] synonym: "4,6-dioxo-1,3,5-triazinane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aza-5,6-dihydroorotic acid" RELATED [ChemIDplus:] synonym: "C4H5N3O4" RELATED FORMULA [ChEBI:] synonym: "dihydro-5-azaorotic acid" EXACT [ChemIDplus:] synonym: "hexahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/f/h5-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=IRFZLMWJJPULRF-BJFVQBFXCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1NC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] xref: Beilstein:167335 "Beilstein Registry Number" xref: ChemIDplus:499-09-2 "CAS Registry Number" xref: PDBeChem:OXC "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38779 ! 1,3,5-triazinanes [Term] id: CHEBI:44730 name: 2-hydroxyethyl group synonym: "-CH2-CH2-OH" RELATED [IUPAC:] synonym: "2-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] synonym: "HYDROXYETHYL GROUP" RELATED [PDBeChem:] xref: PDBeChem:OHE "PDBeChem" is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16236 ! ethanol [Term] id: CHEBI:44736 name: N-(2-aminoethyl)butane-1,4-diamine def: "A polyazaalkane that has formula C6H17N3." [] synonym: "1-(AMINOETHYL)AMINO-4-AMINOBUTANE" RELATED [PDBeChem:] synonym: "C6H17N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VRPPEXGZBZBARW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "N-(2-aminoethyl)-1,4-butanediamine" RELATED [ChemIDplus:] synonym: "N-(2-aminoethyl)-1,4-diaminobutane" RELATED [ChemIDplus:] synonym: "N-(2-aminoethyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCCNCCN" RELATED SMILES [ChEBI:] xref: Beilstein:2321894 "Beilstein Registry Number" xref: ChemIDplus:35513-87-2 "CAS Registry Number" xref: Gmelin:1006195 "Gmelin Registry Number" xref: PDBeChem:P24 "PDBeChem" is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:44737 name: lutidinic acid alt_id: CHEBI:241862 def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "2,4-pyridinedicarboxylic acid" RELATED [ChemIDplus:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-FLKJISBTCQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccnc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "pyridine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PYRIDINE-2,4-DICARBOXYLIC ACID" RELATED [PDBeChem:] xref: Beilstein:131631 "Beilstein Registry Number" xref: ChemIDplus:499-80-9 "CAS Registry Number" xref: Gmelin:279731 "Gmelin Registry Number" xref: PDBeChem:PD2 "PDBeChem" is_a: CHEBI:36112 ! pyridinedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:46841 ! lutidinate(1-) [Term] id: CHEBI:44743 name: N-(5'-phosphopyridoxyl)-D-alanine def: "An alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate." [] synonym: "C11H17N2O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1/f/h15,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=WACJCHFWJNNBPR-BHLQNPLIDH" RELATED InChIKey [ChEBI:] synonym: "N-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-D-alanine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6072352 "Beilstein Registry Number" xref: CiteXplore:16790434 "PubMed citation" xref: DrugBank:DB01993 "DrugBank" xref: PDB:2BMK "PDB" is_a: CHEBI:22278 ! alanine derivative relationship: has_functional_parent CHEBI:17310 ! pyridoxal relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44747 name: homogentisic acid alt_id: CHEBI:44744 alt_id: CHEBI:5755 synonym: "(2,5-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dihydroxyphenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "2-(3,6-DIHYDROXYPHENYL)ACETIC ACID" RELATED [PDBeChem:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Homogentisic acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGMNYECMUMZDDF-WXRBYKJCCK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1cc(O)ccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:2692860 "Beilstein Registry Number" xref: ChemIDplus:451-13-8 "CAS Registry Number" xref: KEGG COMPOUND:451-13-8 "CAS Registry Number" xref: KEGG COMPOUND:C00544 "KEGG COMPOUND" xref: PDBeChem:OMD "PDBeChem" relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid relationship: is_conjugate_acid_of CHEBI:16169 ! homogentisate [Term] id: CHEBI:44748 name: heptaethylene glycol def: "A poly(ethylene glycol) that has formula C14H30O8." [] synonym: "3,6,9,12,15,18-hexaoxaeicosane-1,20-diol" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL" RELATED [PDBeChem:] synonym: "3,6,9,12,15,18-hexaoxaicosane-1,20-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H30O8" RELATED FORMULA [ChEBI:] synonym: "Heptaethylene glycol" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPJRQAIZZQMSCM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] xref: Beilstein:1792815 "Beilstein Registry Number" xref: ChemIDplus:5617-32-3 "CAS Registry Number" xref: Gmelin:760027 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5617-32-3 "CAS Registry Number" xref: PDBeChem:P33 "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:44751 name: 3,6,9,12,15-pentaoxaheptadecane def: "A polyether that has formula C12H26O5." [] synonym: "3,6,9,12,15-PENTAOXAHEPTADECANE" EXACT [PDBeChem:] synonym: "3,6,9,12,15-pentaoxaheptadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(2-(2-ethoxyethoxy)ethyl) ether" RELATED [ChemIDplus:] synonym: "C12H26O5" RELATED FORMULA [ChEBI:] synonym: "CCOCCOCCOCCOCCOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HYDWALOBQJFOMS-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1767873 "Beilstein Registry Number" xref: ChemIDplus:4353-28-0 "CAS Registry Number" xref: Gmelin:1049989 "Gmelin Registry Number" xref: PDBeChem:P3G "PDBeChem" is_a: CHEBI:46774 ! polyether [Term] id: CHEBI:44752 name: hexaethylene glycol monomethyl ether def: "A hydroxypolyether that has formula C13H28O7." [] synonym: "2,5,8,11,14,17-hexaoxanonadecan-19-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,8,11,14,17-HEXAOXANONADECAN-19-OL" RELATED [PDBeChem:] synonym: "C13H28O7" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "Hexaethylene glycol monomethyl ether" EXACT [NIST Chemistry WebBook:] synonym: "InChI=1/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHGCKHKTAJLOM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1784773 "Beilstein Registry Number" xref: ChemIDplus:23601-40-3 "CAS Registry Number" xref: Gmelin:2362829 "Gmelin Registry Number" xref: NIST Chemistry WebBook:23601-40-3 "CAS Registry Number" xref: PDBeChem:P15 "PDBeChem" is_a: CHEBI:46792 ! hydroxypolyether relationship: has_functional_parent CHEBI:49793 ! hexaethylene glycol [Term] id: CHEBI:44755 name: ((2S,3aS,4R,6S)-4-(hydroxymethyl)-6-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)tetrahydrofuro[3,4-d][1,3]dioxol-2-yl)methylphosphonic acid is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:48395 ! furodioxole relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:44758 name: formylmethyl hexaethylene glycol synonym: "20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)COCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "C14H28O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CTLLATPOKUEFSQ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL" RELATED [PDBeChem:] xref: PDBeChem:P4C "PDBeChem" relationship: has_functional_parent CHEBI:49793 ! hexaethylene glycol [Term] id: CHEBI:44759 name: N(2)-(5'-phosphopyridoxyl)-L-lysine def: "The N(2)-regioisomer of (5'-phosphopyridoxyl)-L-lysine." [] synonym: "C14H23N3O4" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(CO)c(CN[C@@H](CCCCN)C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O4/c1-9-13(19)11(10(8-18)6-16-9)7-17-12(14(20)21)4-2-3-5-15/h6,12,17-19H,2-5,7-8,15H2,1H3,(H,20,21)/t12-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=BIYXYQXPIVFZOV-ZIFCFZSGDC" RELATED InChIKey [ChEBI:] synonym: "N(2)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:38360 "Beilstein Registry Number" xref: CiteXplore:16790434 "PubMed citation" xref: PDB:1WCB "PDB" is_a: CHEBI:25095 ! L-lysine derivative relationship: has_functional_parent CHEBI:17310 ! pyridoxal relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44762 name: hexaethylene glycol monophosphate synonym: "17-hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H27O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)/f/h14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTMCGHPIYOSATH-VPQZEOPVCS" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "PHOSPHORYL-HEXAETHYLENE GLYCOL" RELATED [PDBeChem:] xref: PDBeChem:PE6 "PDBeChem" relationship: has_functional_parent CHEBI:49793 ! hexaethylene glycol [Term] id: CHEBI:44768 name: [\{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:48912 ! benzotriazole relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:44777 name: oregon green 488 def: "A xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position." [] synonym: "4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)isophthalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H10F2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)/f/h26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=BRJCLSQFZSHLRL-SKKVRFOWCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "oregon green 488 carboxylate" RELATED [DrugBank:] xref: Beilstein:7837365 "Beilstein Registry Number" xref: CiteXplore:16195545 "PubMed citation" xref: DrugBank:DB04750 "DrugBank" xref: PDB:2A9N "PDB" is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44785 name: peroxide alt_id: CHEBI:29370 alt_id: CHEBI:44782 def: "A diatomic oxygen that has formula O2." [] synonym: "[O-][O-]" RELATED SMILES [ChEBI:] synonym: "[O2](2-)" RELATED [ChEBI:] synonym: "dioxidanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/O2/c1-2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ANAIPYUSIMHBEL-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O2(2-)" RELATED [IUPAC:] synonym: "peroxide" EXACT [IUPAC:] synonym: "PEROXIDE ION" RELATED [PDBeChem:] xref: Gmelin:486 "Gmelin Registry Number" xref: PDBeChem:PER "PDBeChem" is_a: CHEBI:33263 ! diatomic oxygen [Term] id: CHEBI:44788 name: 2-succinylbenzoic acid alt_id: CHEBI:37026 alt_id: CHEBI:44787 def: "A dicarboxylic acid that has formula C11H10O5." [] synonym: "2-(3-carboxypropanoyl)benzoic acid" RELATED [PDBeChem:] synonym: "2-(3-carboxypropanoyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-carboxypropionyl)benzoic acid" RELATED [ChEBI:] synonym: "2-SUCCINYLBENZOATE" RELATED [PDBeChem:] synonym: "4-(2'-carboxyphenyl)-4-oxobutyric acid" RELATED [ChemIDplus:] synonym: "C11H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YIVWQNVQRXFZJB-YENFCIRVCS" RELATED InChIKey [ChEBI:] synonym: "o-succinylbenzoic acid" RELATED [ChemIDplus:] synonym: "OC(=O)CCC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2696599 "Beilstein Registry Number" xref: ChemIDplus:27415-09-4 "CAS Registry Number" xref: PDBeChem:OSB "PDBeChem" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:18325 ! 2-succinatobenzoate [Term] id: CHEBI:44794 name: octaethylene glycol def: "A poly(ethylene glycol) that has formula C16H34O9." [] synonym: "3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL" RELATED [PDBeChem:] synonym: "C16H34O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GLZWNFNQMJAZGY-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] xref: Beilstein:1800447 "Beilstein Registry Number" xref: ChemIDplus:5117-19-1 "CAS Registry Number" xref: PDBeChem:PE8 "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:44798 name: 2-oxo-1,2,3,6-tetrahydropyrimidine-4,6-dicarboxylic acid is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:48468 ! pyrimidinedicarboxylic acid [Term] id: CHEBI:44800 name: (2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol is_a: CHEBI:47041 ! tetrahydroxytetrahydrofuran [Term] id: CHEBI:44808 name: (S)-octopamine alt_id: CHEBI:38480 alt_id: CHEBI:44806 def: "An octopamine that has formula C8H11NO2." [] synonym: "4-(2S-AMINO-1-HYDROXYETHYL)PHENOL" RELATED [PDBeChem:] synonym: "4-[(1S)-2-amino-1-hydroxyethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHGUCRYDKWKLMG-MRVPVSSYBQ" RELATED InChIKey [ChEBI:] synonym: "NC[C@@H](O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2831147 "Beilstein Registry Number" xref: PDBeChem:OTS "PDBeChem" is_a: CHEBI:17134 ! octopamine relationship: is_enantiomer_of CHEBI:44715 ! (R)-octopamine [Term] id: CHEBI:44813 name: N,N-dimethyl-L-prolinium alt_id: CHEBI:21451 alt_id: CHEBI:44810 def: "A N-methyl-L-amino acid that has formula C7H14NO2." [] synonym: "(2S)-2-carboxy-1,1-dimethylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-DIMETHYL-PROLINIUM" RELATED [PDBeChem:] synonym: "C7H14NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(C)CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1/fC7H14NO2/h9H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMUNUTVVOOHQPW-IZHREALZDL" RELATED InChIKey [ChEBI:] xref: Beilstein:4132815 "Beilstein Registry Number" xref: PDBeChem:PBE "PDBeChem" is_a: CHEBI:21752 ! N-methyl-L-amino acid is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid relationship: has_functional_parent CHEBI:32864 ! L-prolinium relationship: is_conjugate_acid_of CHEBI:35280 ! L-proline betaine [Term] id: CHEBI:44817 name: heptacosaethylene glycol monomethyl ether def: "A hydroxypolyether that has formula C55H112O28." [] synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL" RELATED [PDBeChem:] synonym: "C55H112O28" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H112O28/c1-57-4-5-59-8-9-61-12-13-63-16-17-65-20-21-67-24-25-69-28-29-71-32-33-73-36-37-75-40-41-77-44-45-79-48-49-81-52-53-83-55-54-82-51-50-80-47-46-78-43-42-76-39-38-74-35-34-72-31-30-70-27-26-68-23-22-66-19-18-64-15-14-62-11-10-60-7-6-58-3-2-56/h56H,2-55H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ISGUIIHZEJGUGQ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: PDBeChem:PEU "PDBeChem" is_a: CHEBI:46792 ! hydroxypolyether relationship: has_functional_parent CHEBI:46795 ! heptacosaethylene glycol [Term] id: CHEBI:44827 name: (4S,5R,6S)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol is_a: CHEBI:46952 ! oxazinane [Term] id: CHEBI:44828 name: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:46815 ! 1,2,5-oxadiazole [Term] id: CHEBI:44835 name: 5-oxopyrrolidine-2-carbaldehyde alt_id: CHEBI:41497 alt_id: CHEBI:44834 is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46779 ! pyrrolidinecarbaldehyde [Term] id: CHEBI:44840 name: (2R,4S)-2-[(1R)-1-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid [Term] id: CHEBI:44842 name: triglyme def: "A polyether that has formula C8H18O4." [] synonym: "1,2-bis(2-methoxyethoxy)ethane" RELATED [ChemIDplus:] synonym: "1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE" RELATED [PDBeChem:] synonym: "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane" RELATED [IUPAC:] synonym: "2,5,8,11-tetraoxadodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O4" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "dimethyl ether of triethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "Glyme 4" RELATED [ChemIDplus:] synonym: "InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFNKIDBQEZZDLK-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Triglyme" EXACT [ChemIDplus:] xref: ChemIDplus:112-49-2 "CAS Registry Number" xref: ChemIDplus:1700630 "Beilstein Registry Number" xref: Gmelin:675792 "Gmelin Registry Number" xref: NIST Chemistry WebBook:112-49-2 "CAS Registry Number" xref: PDBeChem:PG5 "PDBeChem" is_a: CHEBI:46774 ! polyether [Term] id: CHEBI:44860 name: 4-[4-(2,5-dioxopyrrolidin-1-yl)phenylamino]-4-hydroxybutyric acid is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:44864 name: propane-1,3-dithiol def: "A dithiol that has formula C3H8S2." [] synonym: "1,3-dimercaptopropane" RELATED [ChemIDplus:] synonym: "1,3-propanedimercaptan" RELATED [ChemIDplus:] synonym: "1,3-PROPANEDITHIOL" RELATED [PDBeChem:] synonym: "C3H8S2" RELATED FORMULA [ChEBI:] synonym: "dithiotrimethyleneglycol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJLMKPKYJBQJNH-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "propane-1,3-dithiol" EXACT IUPAC_NAME [IUPAC:] synonym: "SCCCS" RELATED SMILES [ChEBI:] synonym: "trimethylene dimercaptan" RELATED [NIST Chemistry WebBook:] synonym: "trimethylenedithioglycol" RELATED [NIST Chemistry WebBook:] synonym: "trimethylenedithiol" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1071197 "Beilstein Registry Number" xref: NIST Chemistry WebBook:109-80-8 "CAS Registry Number" xref: PDBeChem:PDT "PDBeChem" is_a: CHEBI:23853 ! dithiol [Term] id: CHEBI:44871 name: (2S)-1-\{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-N-tert-butylpiperidine-2-carboxamide is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:46733 ! oxabicycloalkane is_a: CHEBI:48592 ! piperidinecarboxamide [Term] id: CHEBI:4488 name: diallyl disulfide alt_id: CHEBI:387268 def: "An organic disulfide that has formula C6H10S2." [] synonym: "2-propenyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "3,3'-disulfanediylbis(prop-1-ene)" RELATED [IUPAC:] synonym: "3,3'-dithiobis(prop-1-ene)" RELATED [ChEBI:] synonym: "3-(allyldisulfanyl)-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "3-(prop-2-en-1-yldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dithia-1,7-octadiene" RELATED [NIST Chemistry WebBook:] synonym: "allyl disulfide" RELATED [NIST Chemistry WebBook:] synonym: "C6H10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CCSSCC=C" RELATED SMILES [ChEBI:] synonym: "Diallyl disulfide" EXACT [KEGG COMPOUND:] synonym: "diallyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFRGXCVKLLPLIP-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1699241 "Beilstein Registry Number" xref: ChemIDplus:2179-57-9 "CAS Registry Number" xref: Gmelin:217847 "Gmelin Registry Number" xref: KEGG COMPOUND:2179-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C08369 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2179-57-9 "CAS Registry Number" is_a: CHEBI:35489 ! organic disulfide [Term] id: CHEBI:44880 name: tetraphenylphosphonium alt_id: CHEBI:44877 alt_id: CHEBI:9502 synonym: "[PPh4](+)" RELATED [ChEBI:] synonym: "c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C24H20P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=USFPINLPPFWTJW-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "PPh4(+)" RELATED [IUPAC:] synonym: "tetraphenylphosphanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylphosphonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetraphenylphosphonium" EXACT [KEGG COMPOUND:] synonym: "TETRAPHENYLPHOSPHONIUM" EXACT [PDBeChem:] synonym: "tetraphenylphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:18198-39-5 "CAS Registry Number" xref: Gmelin:36323 "Gmelin Registry Number" xref: KEGG COMPOUND:18198-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C11152 "KEGG COMPOUND" xref: PDBeChem:P4P "PDBeChem" relationship: has_parent_hydride CHEBI:30282 ! phosphonium [Term] id: CHEBI:44882 name: peridinin is_a: CHEBI:35307 ! epoxycarotenol [Term] id: CHEBI:44884 name: pentan-1-ol alt_id: CHEBI:113615 def: "An alkyl alcohol that has formula C5H12O." [] synonym: "1-pentanol" RELATED [NIST Chemistry WebBook:] synonym: "1-pentol" RELATED [NIST Chemistry WebBook:] synonym: "1-pentyl alcohol" RELATED [ChemIDplus:] synonym: "alcool amylique" RELATED [ChemIDplus:] synonym: "amyl alcohol, normal" RELATED [ChemIDplus:] synonym: "Amylalkohol" RELATED [ChEBI:] synonym: "amylol" RELATED [ChemIDplus:] synonym: "butylcarbinol" RELATED [ChemIDplus:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AMQJEAYHLZJPGS-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "n-amyl alcohol" RELATED [ChemIDplus:] synonym: "n-Amylalkohol" RELATED [ChemIDplus:] synonym: "n-butylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "n-C5H11OH" RELATED [NIST Chemistry WebBook:] synonym: "n-pentan-1-ol" RELATED [ChemIDplus:] synonym: "n-pentyl alcohol" RELATED [ChemIDplus:] synonym: "pentan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "PENTAN-1-OL" EXACT [PDBeChem:] synonym: "pentanol-1" RELATED [ChemIDplus:] synonym: "pentyl alcohol" RELATED [ChemIDplus:] synonym: "Pentylalkohol" RELATED [ChEBI:] synonym: "primary amyl alcohol" RELATED [ChemIDplus:] xref: ChemIDplus:1730975 "Beilstein Registry Number" xref: ChemIDplus:71-41-0 "CAS Registry Number" xref: Gmelin:25922 "Gmelin Registry Number" xref: NIST Chemistry WebBook:71-41-0 "CAS Registry Number" xref: PDBeChem:PE9 "PDBeChem" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol [Term] id: CHEBI:44887 name: (S)-1,2-distearoylphosphatidylethanolaminium synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1/fC41H83NO8P/h42,45H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-FRFYTKLZDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:47769 ! 1,2-distearoylphosphatidylethanolaminium relationship: is_conjugate_acid_of CHEBI:47767 ! (S)-1,2-distearoylphosphatidylethanolamine [Term] id: CHEBI:44897 name: phosphoenolpyruvic acid alt_id: CHEBI:26055 alt_id: CHEBI:44894 def: "A carboxyalkyl phosphate that has formula C3H5O6P." [] synonym: "2-(phosphonooxy)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "2-(phosphonooxy)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-PHOSPHOENOLPYRUVIC ACID" RELATED [PDBeChem:] synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBNBXWJWCWCIK-HPEAKAIJCD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=C)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "PEP" RELATED [KEGG COMPOUND:] synonym: "PHOSPHOENOLPYRUVATE" RELATED [PDBeChem:] synonym: "Phosphoenolpyruvic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:138-08-9 "CAS Registry Number" xref: KEGG COMPOUND:138-08-9 "CAS Registry Number" xref: KEGG COMPOUND:C00074 "KEGG COMPOUND" xref: PDBeChem:PEP "PDBeChem" is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: has_functional_parent CHEBI:18308 ! acrylic acid relationship: is_conjugate_acid_of CHEBI:18021 ! phosphoenolpyruvate relationship: is_conjugate_acid_of CHEBI:58702 ! phosphonatoenolpyruvate [Term] id: CHEBI:44898 name: pheophytin a alt_id: CHEBI:38255 alt_id: CHEBI:44895 def: "A pheophytin that has formula C55H74N4O5." [] synonym: "C55H74N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIKWXUXPNUNDV-RCBXBCQGBZ" RELATED InChIKey [ChEBI:] synonym: "methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate" RELATED [IUPAC:] synonym: "phaeophytin a" RELATED [COMe:] synonym: "Phaeophytin-a" RELATED [ChEBI:] synonym: "pheophytin a" EXACT [JCBN:] synonym: "PHEOPHYTIN A" EXACT [PDBeChem:] xref: Beilstein:1208782 "Beilstein Registry Number" xref: Beilstein:6889741 "Beilstein Registry Number" xref: Beilstein:79531 "Beilstein Registry Number" xref: ChemIDplus:603-17-8 "CAS Registry Number" xref: COMe:MOL000163 "COMe" xref: Gmelin:414770 "Gmelin Registry Number" xref: Gmelin:665838 "Gmelin Registry Number" xref: PDBeChem:PHO "PDBeChem" is_a: CHEBI:8108 ! pheophytin [Term] id: CHEBI:44906 name: 1-[2-(8-carbamoylmethyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl)-2-hydroxyethyl]pyrrolidine-2-\{N-[1-(1-carbamoyl-2-methylpropylcarbamoyl)-2-methylbutyl]}carboxamide is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:46733 ! oxabicycloalkane is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:44909 name: 4-fluoro-L-phenylalanine alt_id: CHEBI:32490 alt_id: CHEBI:44905 def: "A fluoroamino acid that has formula C9H10FNO2." [] synonym: "(2S)-2-amino-3-(4-fluorophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWHHYOYVRVGJJY-QAXLLPJCDD" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(F)cc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2416148 "Beilstein Registry Number" xref: PDBeChem:PFF "PDBeChem" is_a: CHEBI:24068 ! fluoroamino acid relationship: has_functional_parent CHEBI:17295 ! L-phenylalanine [Term] id: CHEBI:44915 name: propofol alt_id: CHEBI:111819 alt_id: CHEBI:44914 alt_id: CHEBI:8495 def: "A phenol that has formula C12H18O." [] synonym: "2,6-BIS(1-METHYLETHYL)PHENOL" RELATED [PDBeChem:] synonym: "2,6-bis(1-methylethyl)phenol" RELATED [ChemIDplus:] synonym: "2,6-bis(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Diisopropylphenol" RELATED [KEGG COMPOUND:] synonym: "C12H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1cccc(C(C)C)c1O" RELATED SMILES [ChEBI:] synonym: "Diprivan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Disoprivan" RELATED BRAND_NAME [DrugBank:] synonym: "Disoprofol" RELATED BRAND_NAME [DrugBank:] synonym: "Disoprofol" RELATED [ChemIDplus:] synonym: "InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OLBCVFGFOZPWHH-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "propofol" RELATED INN [KEGG DRUG:] synonym: "Propofol" EXACT [KEGG COMPOUND:] synonym: "propofolum" RELATED [ChemIDplus:] synonym: "Rapinovet" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:1866484 "Beilstein Registry Number" xref: ChemIDplus:2078-54-8 "CAS Registry Number" xref: DrugBank:DB00818 "DrugBank" xref: KEGG COMPOUND:2078-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C07523 "KEGG COMPOUND" xref: KEGG DRUG:D00549 "KEGG DRUG" xref: NIST Chemistry WebBook:2078-54-8 "CAS Registry Number" xref: PDBeChem:PFL "PDBeChem" is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:38877 ! intravenous anaesthetic [Term] id: CHEBI:44920 name: tetraethylene glycol def: "A poly(ethylene glycol) that has formula C8H18O5." [] synonym: "2,2'-[oxybis(2,1-ethanediyloxy)]bisethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-[2-(2-hydroxyethoxy)ethoxy]ethoxy)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9-trioxaundecan-1,11-diol" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9-trioxaundecane-1,11-diol" RELATED [ChemIDplus:] synonym: "C8H18O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHCKJMYHZGTIT-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "PEG-4" RELATED [NIST Chemistry WebBook:] synonym: "TETRAETHYLENE GLYCOL" EXACT [PDBeChem:] xref: ChemIDplus:112-60-7 "CAS Registry Number" xref: ChemIDplus:1634320 "Beilstein Registry Number" xref: Gmelin:102668 "Gmelin Registry Number" xref: NIST Chemistry WebBook:112-60-7 "CAS Registry Number" xref: PDBeChem:PG4 "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:44923 name: phenylboronic acid alt_id: CHEBI:126143 alt_id: CHEBI:38271 alt_id: CHEBI:44922 def: "A boronic acid that has formula C6H7BO2." [] synonym: "benzeneboronic acid" RELATED [ChemIDplus:] synonym: "C6H7BO2" RELATED FORMULA [ChEBI:] synonym: "dihydroxy(phenyl)borane" RELATED [ChemIDplus:] synonym: "InChI=1/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXITXNWTGFUOAU-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "OB(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "PHENYL BORONIC ACID" RELATED [PDBeChem:] synonym: "phenylboranediol" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylboronic acid" EXACT [PDBeChem:] synonym: "phenyldihydroxyborane" RELATED [ChemIDplus:] xref: Beilstein:970972 "Beilstein Registry Number" xref: ChemIDplus:98-80-6 "CAS Registry Number" xref: Gmelin:3328 "Gmelin Registry Number" xref: Patent:EP1849762 "Patent" xref: PDBeChem:PBC "PDBeChem" is_a: CHEBI:38269 ! boronic acids relationship: has_functional_parent CHEBI:38267 ! boronic acid [Term] id: CHEBI:44926 name: triethylene glycol def: "A poly(ethylene glycol) that has formula C6H14O4." [] synonym: "1,2-bis(2-hydroxyethoxy)ethane" RELATED [ChemIDplus:] synonym: "2,2'-[ethane-1,2-diylbis(oxy)]diethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-ethylenedioxybis(ethanol)" RELATED [ChemIDplus:] synonym: "2,2'-ethylenedioxydiethanol" RELATED [ChemIDplus:] synonym: "2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL" RELATED [PDBeChem:] synonym: "2-[2-(2-hydroxyethoxy)ethoxy]ethanol" RELATED [NIST Chemistry WebBook:] synonym: "3,6-dioxaoctane-1,8-diol" RELATED [NIST Chemistry WebBook:] synonym: "C6H14O4" RELATED FORMULA [ChEBI:] synonym: "di-beta-hydroxyethoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIBGPFATKBEMQZ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "TEG" RELATED [ChemIDplus:] synonym: "Triethylene glycol" EXACT [ChemIDplus:] synonym: "Triethylenglykol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:969357 "Beilstein Registry Number" xref: ChemIDplus:112-27-6 "CAS Registry Number" xref: Gmelin:260942 "Gmelin Registry Number" xref: NIST Chemistry WebBook:112-27-6 "CAS Registry Number" xref: PDBeChem:PIG "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:44927 name: 5-methoxy-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:47917 ! 1-ribosylbenzimidazole [Term] id: CHEBI:44930 name: N-(p-nitrophenylphosphobutanoyl)glycine def: "The N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3." [] synonym: "4-nitrophenylphosphobutanoyl-glycine" RELATED [ChEBI:] synonym: "C12H15N2O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)/f/h13,16,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLNKGRQBMNPVSJ-SSLUNBAUCC" RELATED InChIKey [ChEBI:] synonym: "N-[4-(4-nitrophenylphospho)butanoyl]glycine" RELATED [ChEBI:] synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6350644 "Beilstein Registry Number" xref: CiteXplore:9826512 "PubMed citation" xref: PDB:1YEI "PDB" xref: PDBeChem:PGG "PDBeChem" is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:35716 ! C-nitro compound relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44932 name: acepromazine alt_id: CHEBI:157294 alt_id: CHEBI:37967 alt_id: CHEBI:44928 def: "A methyl ketone that has formula C19H22N2OS." [] synonym: "1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE" RELATED [PDBeChem:] synonym: "1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone" RELATED [ChemIDplus:] synonym: "10-(3-dimethylaminopropyl)phenothiazine-3-ethylone" RELATED [ChemIDplus:] synonym: "acepromazine" EXACT [NIST Chemistry WebBook:] synonym: "acetazine" RELATED [NIST Chemistry WebBook:] synonym: "acetopromazine" RELATED [ChemIDplus:] synonym: "acetylpromazine" RELATED [ChemIDplus:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NOSIYYJFMPDDSA-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:40187 "Beilstein Registry Number" xref: ChemIDplus:61-00-7 "CAS Registry Number" xref: NIST Chemistry WebBook:61-00-7 "CAS Registry Number" xref: PDBeChem:PMZ "PDBeChem" is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:51867 ! methyl ketone relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug [Term] id: CHEBI:44933 name: 2,2'-piperazine-1,4-diylbisethanesulfonic acid alt_id: CHEBI:39012 alt_id: CHEBI:44931 def: "A Good's buffer substance, pKa = 6.8 at 20 degreeC." [] synonym: "1,4-piperazinebis(ethanesulfonic acid)" RELATED [ChemIDplus:] synonym: "1,4-Piperazinediethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2,2'-(piperazine-1,4-diyl)bis(ethanesulphonic) acid" RELATED [ChemIDplus:] synonym: "2,2'-piperazine-1,4-diyldiethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18N2O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/f/h11,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPYMWDTONKSCO-YWZGMMCPCA" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)" RELATED [PDBeChem:] xref: Beilstein:817713 "Beilstein Registry Number" xref: ChemIDplus:5625-37-6 "CAS Registry Number" xref: PDBeChem:PIN "PDBeChem" is_a: CHEBI:39033 ! PIPES relationship: is_conjugate_acid_of CHEBI:39034 ! 2,2'-piperazine-1,4-diylbisethanesulfonate [Term] id: CHEBI:44934 name: pentaglyme def: "A polyether that has formula C12H26O6." [] synonym: "1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE" RELATED [PDBeChem:] synonym: "2,5,8,11,14,17-hexaoxaoctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H26O6" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DMDPGPKXQDIQQG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "pentaethyleneglycol dimethyl ether" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1908876 "Beilstein Registry Number" xref: ChemIDplus:1191-87-3 "CAS Registry Number" xref: Gmelin:336126 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1191-87-3 "CAS Registry Number" xref: PDBeChem:PG6 "PDBeChem" is_a: CHEBI:46774 ! polyether [Term] id: CHEBI:44939 name: p-nitrobenzyl glutaryl glycinic acid def: "Compound whose structure comprises a glycine core carrying an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent." [] synonym: "2-[[5-[(4-nitrophenyl)methylamino]-5-oxopentanoyl]amino]ethanoic acid" RELATED [PDB:] synonym: "C14H17N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)/f/h15-16,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UCFVFUIGNWHAJJ-ZQYUKLRKCV" RELATED InChIKey [ChEBI:] synonym: "N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:9223277 "PubMed citation" xref: PDB:1YEF "PDB" xref: PDBeChem:PNC "PDBeChem" is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:44940 name: 4-nitrophenyl methylphosphonate def: "A phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206." [] synonym: "4-nitrophenyl methylphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO5P" RELATED FORMULA [ChEBI:] synonym: "CP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1/fC7H7NO5P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJPXTXIEAOSJBR-BENAEORTCQ" RELATED InChIKey [ChEBI:] xref: CiteXplore:8524836 "PubMed citation" xref: PDB:1KNO "PDB" xref: PDBeChem:PNP "PDBeChem" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:59635 ! organophosphonate oxoanion relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:4495 name: diazoxide alt_id: CHEBI:101994 alt_id: CHEBI:464859 alt_id: CHEBI:6046 def: "A benzothiadiazine that has formula C8H7ClN2O2S." [] synonym: "(+-)-Isoprenaline" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7ClN2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1" RELATED SMILES [ChEBI:] synonym: "Diazossido" RELATED [ChemIDplus:] synonym: "Diazoxide" EXACT [KEGG COMPOUND:] synonym: "diazoxide" RELATED INN [ChemIDplus:] synonym: "diazoxido" RELATED INN [ChemIDplus:] synonym: "diazoxidum" RELATED INN [ChemIDplus:] synonym: "Eudemine" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDLBFKVLRPITMI-WXRBYKJCCC" RELATED InChIKey [ChEBI:] synonym: "isoprenalina" RELATED INN [WHO MedNet:] synonym: "Isoprenaline" RELATED [NIST Chemistry WebBook:] synonym: "Isoprenaline" RELATED [ChemIDplus:] synonym: "isoprenaline" RELATED INN [WHO MedNet:] synonym: "isoprenalinum" RELATED INN [WHO MedNet:] synonym: "Isoproterenol" RELATED [KEGG COMPOUND:] synonym: "N-Isopropylnoradrenaline" RELATED [ChemIDplus:] synonym: "N-Isopropylnorepinephrine" RELATED [ChemIDplus:] xref: Beilstein:2213857 "Beilstein Registry Number" xref: Beilstein:523907 "Beilstein Registry Number" xref: ChemIDplus:364-98-7 "CAS Registry Number" xref: ChemIDplus:7683-59-2 "CAS Registry Number" xref: DrugBank:DB01064 "DrugBank" xref: DrugBank:DB01119 "DrugBank" xref: KEGG COMPOUND:7683-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C06949 "KEGG COMPOUND" xref: KEGG COMPOUND:C07056 "KEGG COMPOUND" xref: KEGG DRUG:D00294 "KEGG DRUG" xref: NIST Chemistry WebBook:7683-59-2 "CAS Registry Number" xref: Patent:DE723278 "Patent" xref: Patent:US2308232 "Patent" xref: Patent:US2986573 "Patent" xref: Patent:US3345365 "Patent" is_a: CHEBI:35850 ! sulfone is_a: CHEBI:50265 ! benzothiadiazine relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:38633 ! sodium channel blocker [Term] id: CHEBI:44951 name: dioxidophosphate(1-) alt_id: CHEBI:36362 alt_id: CHEBI:44950 def: "A phosphorus oxoanion that has formula O2P." [] synonym: "[O-]P=O" RELATED SMILES [ChEBI:] synonym: "[PO2](-)" RELATED [ChEBI:] synonym: "dioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HYPOPHOSPHITE" RELATED [PDBeChem:] synonym: "InChI=1/HO2P/c1-3-2/h(H,1,2)/p-1/fO2P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQZXNSPRSGFJLY-MCURCQAJCJ" RELATED InChIKey [ChEBI:] synonym: "O2P" RELATED FORMULA [ChEBI:] synonym: "phosphorus oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "PO2(-)" RELATED [IUPAC:] xref: NIST Chemistry WebBook:20499-58-5 "CAS Registry Number" xref: PDBeChem:PO2 "PDBeChem" is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_base_of CHEBI:36363 ! hydroxyphosphanone [Term] id: CHEBI:44954 name: N(2)-[(benzyloxy)carbonyl]-N(1)-((3R)-1-\{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxopyrrolidin-3-yl)-L-leucinamide is_a: CHEBI:25018 ! L-leucine derivative is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:4496 name: calcium hydrogenphosphate dihydrate def: "A calcium salt that has formula HO4P.2H2O.Ca." [] synonym: "[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "CaH5O6P" RELATED FORMULA [ChEBI:] synonym: "CaHPO4.2H2O" RELATED [IUPAC:] synonym: "calcium hydrogenphosphate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium monohydrogen phosphate dihydrate" RELATED [ChemIDplus:] synonym: "Dibasic calcium phosphate" RELATED [KEGG COMPOUND:] synonym: "Dibasic calcium phosphate dihydrate" RELATED [KEGG COMPOUND:] synonym: "HO4P.2H2O.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2/fCa.HO4P.2H2O/h;1H;;/qm;-2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XAAHAAMILDNBPS-YZXOFFNECX" RELATED InChIKey [ChEBI:] synonym: "phosphoric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:] xref: ChemIDplus:7789-77-7 "CAS Registry Number" xref: KEGG COMPOUND:7789-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C08135 "KEGG COMPOUND" is_a: CHEBI:35156 ! calcium salt is_a: CHEBI:35505 ! hydrate [Term] id: CHEBI:44962 name: D-alpha-phenylglycine alt_id: CHEBI:439820 alt_id: CHEBI:44925 alt_id: CHEBI:44959 def: "The R stereoisomer of alpha-phenylglycine." [] synonym: "(2R)-amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-amino(phenyl)ethanoic acid" RELATED [PDBeChem:] synonym: "(R)-phenylglycine" RELATED [ChEMBL:] synonym: "C8H9NO2" RELATED FORMULA [ChEBI:] synonym: "D-(-)-alpha-Phenylglycine" RELATED [ChemIDplus:] synonym: "D-PHENYLGLYCINE" RELATED [PDBeChem:] synonym: "InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGUNAGUHMKGQNY-WHOHDODWDK" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2208676 "Beilstein Registry Number" xref: ChemIDplus:875-74-1 "CAS Registry Number" xref: CiteXplore:7716788 "PubMed citation" xref: Gmelin:364514 "Gmelin Registry Number" xref: PDBeChem:PG9 "PDBeChem" is_a: CHEBI:55484 ! alpha-phenylglycine relationship: is_enantiomer_of CHEBI:439819 ! L-alpha-phenylglycine [Term] id: CHEBI:44975 name: 1,10-phenanthroline alt_id: CHEBI:154715 alt_id: CHEBI:44973 alt_id: CHEBI:476 def: "A phenanthroline that has formula C12H8N2." [] synonym: "1,10-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "1,10-Phenanthroline" EXACT [KEGG COMPOUND:] synonym: "1,10-PHENANTHROLINE" EXACT [PDBeChem:] synonym: "4,5-diazaphenanthrene" RELATED [ChemIDplus:] synonym: "C12H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cnc2c(c1)ccc1cccnc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGEZNRSVGBDHLK-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "o-Phenanthroline" RELATED [KEGG COMPOUND:] synonym: "orthophenanthroline" RELATED [ChemIDplus:] synonym: "phen" RELATED [IUPAC:] xref: Beilstein:126461 "Beilstein Registry Number" xref: ChemIDplus:66-71-7 "CAS Registry Number" xref: Gmelin:4040 "Gmelin Registry Number" xref: KEGG COMPOUND:66-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C00604 "KEGG COMPOUND" xref: NIST Chemistry WebBook:66-71-7 "CAS Registry Number" xref: PDBeChem:PHN "PDBeChem" is_a: CHEBI:36417 ! phenanthroline [Term] id: CHEBI:44976 name: phosphonic acid alt_id: CHEBI:26067 def: "A member of the phosphonic acids that has formula H3O3P." [] synonym: "(HO)2HPO" RELATED [NIST Chemistry WebBook:] synonym: "[H]OP([H])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "[PHO(OH)2]" RELATED [IUPAC:] synonym: "dihydrogen hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2PHO3" RELATED [IUPAC:] synonym: "H3O3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "HPO(OH)2" RELATED [IUPAC:] synonym: "hydridodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxophosphoric(2-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ABLZXFCXXLZCGV-KRMADWITCW" RELATED InChIKey [ChEBI:] synonym: "phosphonic acid" EXACT [ChEBI:] synonym: "Phosphonic acid" EXACT [KEGG COMPOUND:] synonym: "Phosphonsaeure" RELATED [ChEBI:] xref: ChemIDplus:13598-36-2 "CAS Registry Number" xref: Gmelin:1619 "Gmelin Registry Number" xref: KEGG COMPOUND:13598-36-2 "CAS Registry Number" xref: KEGG COMPOUND:C06701 "KEGG COMPOUND" xref: NIST Chemistry WebBook:13598-36-2 "CAS Registry Number" is_a: CHEBI:26069 ! phosphonic acids is_a: CHEBI:33457 ! phosphorus oxoacid relationship: is_conjugate_acid_of CHEBI:33462 ! phosphonate(1-) relationship: is_tautomer_of CHEBI:36361 ! phosphorous acid [Term] id: CHEBI:44981 name: 3-hydroxypropyl dihydrogen phosphate alt_id: CHEBI:32974 alt_id: CHEBI:44979 def: "A hydroxyalkyl phosphate that has formula C3H9O5P." [] synonym: "1,3-propanediol, mono(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "3-hydroxypropane-1-phosphate" RELATED [ChemIDplus:] synonym: "3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9O5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYCSHFLKPSMPGO-JYEHRPOACT" RELATED InChIKey [ChEBI:] synonym: "OCCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER" RELATED [PDBeChem:] xref: Beilstein:1705126 "Beilstein Registry Number" xref: ChemIDplus:13507-42-1 "CAS Registry Number" xref: PDBeChem:PDI "PDBeChem" is_a: CHEBI:36949 ! hydroxyalkyl phosphate [Term] id: CHEBI:44987 name: (2S)-N-((1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-\{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:46733 ! oxabicycloalkane [Term] id: CHEBI:44992 name: 2-aminopteridin-4(3H)-one alt_id: CHEBI:44990 alt_id: CHEBI:8627 def: "A pterin that has formula C6H5N5O." [] synonym: "2-amino-4(3H)-pteridinone" RELATED [ChemIDplus:] synonym: "2-Amino-4-oxopteridine" RELATED [KEGG COMPOUND:] synonym: "2-aminopteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h11H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNXQXTQTPAJEJL-KVPWAFIMCS" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2nccnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "Pterin" RELATED [KEGG COMPOUND:] synonym: "PTERINE" RELATED [PDBeChem:] xref: Beilstein:150294 "Beilstein Registry Number" xref: ChemIDplus:2236-60-4 "CAS Registry Number" xref: KEGG COMPOUND:2236-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C00715 "KEGG COMPOUND" xref: PDBeChem:PE0 "PDBeChem" is_a: CHEBI:26374 ! pterin relationship: is_tautomer_of CHEBI:18265 ! 2-aminopteridin-4-ol relationship: is_tautomer_of CHEBI:37105 ! 2-aminopteridin-4(1H)-one [Term] id: CHEBI:44995 name: 3H-pyrazolo[4,3-d]pyrimidin-7-ol def: "A pyrazolopyrimidine that has formula C5H4N4O." [] synonym: "3H-pyrazolo[4,3-d]pyrimidin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL" EXACT [PDBeChem:] synonym: "7-hydroxy-3H-pyrazolo[4,3-d]pyrimidine" RELATED [ChEBI:] synonym: "C5H4N4O" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGCXIHWGXUQTCQ-KZFATGLACB" RELATED InChIKey [ChEBI:] synonym: "Oc1ncnc2CN=Nc12" RELATED SMILES [ChEBI:] xref: Beilstein:8974948 "Beilstein Registry Number" xref: PDBeChem:PPO "PDBeChem" is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:45002 name: N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine alt_id: CHEBI:44855 alt_id: CHEBI:45000 def: "The D-enantiomer of N-[4-(4-nitrophenylphospho)butanoyl]alanine." [] synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1/f/h14,17,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBXXIYHMPQZHCH-OSVDPXHODX" RELATED InChIKey [ChEBI:] synonym: "N-[4-(4-nitrophenylphospho)butyryl]-D-alanine" RELATED [ChEBI:] synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-nitrophenyl phosphonobutanoyl D-alanine" RELATED [ChEBI:] synonym: "PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE" RELATED [PDBeChem:] xref: Beilstein:9151198 "Beilstein Registry Number" xref: CiteXplore:11878955 "PubMed citation" xref: PDB:1KN4 "PDB" xref: PDBeChem:PDE "PDBeChem" is_a: CHEBI:59566 ! N-[4-(4-nitrophenylphospho)butanoyl]alanine relationship: has_functional_parent CHEBI:15570 ! D-alanine relationship: has_role CHEBI:53000 ! epitope relationship: is_enantiomer_of CHEBI:59565 ! N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine [Term] id: CHEBI:45003 name: (2R,4S)-5,5-dimethyl-2-\{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid [Term] id: CHEBI:45007 name: [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:45008 name: (2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol synonym: "InChI=1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQENVZNKXLCDLF-YTWAJWBKBE" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:45013 name: 2-phospho-L-lactic acid def: "The (S)-enantiomer of 2-phospholactic acid." [] synonym: "(2S)-2-(phosphonooxy)propanoic acid" RELATED [PDBeChem:] synonym: "(2S)-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-phospholactic acid" RELATED [ChEBI:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1/f/h4,6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSZRNWHGZPKNKY-USDFMWSQDP" RELATED InChIKey [ChEBI:] synonym: "L-PHOSPHOLACTATE" RELATED [PDBeChem:] synonym: "L-phospholactic acid" RELATED [ChEBI:] synonym: "phospho-L-lactic acid" RELATED [ChEBI:] xref: Beilstein:1725493 "Beilstein Registry Number" xref: CiteXplore:19236052 "PubMed citation" xref: PDBeChem:PEQ "PDBeChem" is_a: CHEBI:340863 ! 2-phospholactic acid is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: is_conjugate_acid_of CHEBI:59433 ! 2-phospho-L-lactate [Term] id: CHEBI:45021 name: palmitoyl group alt_id: CHEBI:25839 alt_id: CHEBI:45019 synonym: "C16H31O" RELATED FORMULA [ChEBI:] synonym: "CH3-[CH2]14-CO-" RELATED [IUPAC:] synonym: "hexadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "PALMITOYL" RELATED [PDBeChem:] synonym: "palmitoyl" RELATED [CBN:] synonym: "Pam" RELATED [CBN:] xref: PDBeChem:PLY "PDBeChem" is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:45030 name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid alt_id: CHEBI:33201 alt_id: CHEBI:45025 alt_id: CHEBI:468685 def: "A barbiturate that has formula C20H19FN2O6." [] synonym: "5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19FN2O6" RELATED FORMULA [ChEBI:] synonym: "CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)/f/h22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=XRSYNYGEEYTXJV-PDJAEHLQCL" RELATED InChIKey [ChEBI:] xref: Beilstein:9950446 "Beilstein Registry Number" xref: PDBeChem:PFD "PDBeChem" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:45046 name: 1-\{[1-(2-amino-3-phenylpropionyl)pyrrolidine-2-carbonyl]amino}-2-(3-cyanophenyl)ethaneboronic acid is_a: CHEBI:18379 ! nitrile is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:38269 ! boronic acids is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:45049 name: 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol is_a: CHEBI:36993 ! purine 2'-deoxyribonucleoside 5'-monophosphate relationship: is_tautomer_of CHEBI:16192 ! dGMP [Term] id: CHEBI:45056 name: (2S)-N-tert-butylpiperidine-2-carboxamide is_a: CHEBI:48592 ! piperidinecarboxamide [Term] id: CHEBI:45057 name: 5'-O-\{(S)-hydroxy[(3-\{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]amino}propanoyl)oxy]phosphoryl}cytidine is_a: CHEBI:23521 ! cytidine 5'-phosphate is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:45064 name: phosphite(3-) alt_id: CHEBI:29197 alt_id: CHEBI:45060 def: "A phosphite ion that has formula O3P." [] synonym: "[O-]P([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "[PO3](3-)" RELATED [IUPAC:] synonym: "InChI=1/O3P/c1-4(2)3/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AQSJGOWTSHOLKH-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "Phosphit" RELATED [ChEBI:] synonym: "phosphite" RELATED [IUPAC:] synonym: "PHOSPHITE ION" RELATED [PDBeChem:] synonym: "PO3(3-)" RELATED [IUPAC:] synonym: "trioxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxophosphate(III)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:68617 "Gmelin Registry Number" xref: PDBeChem:PO3 "PDBeChem" is_a: CHEBI:26045 ! phosphite ion relationship: is_conjugate_base_of CHEBI:29259 ! hydrogenphosphite [Term] id: CHEBI:45068 name: 6-\{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid def: "An organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3." [] synonym: "6-({4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}amino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N2O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)/f/h17,20,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=WYHHVZLGTMCKOR-GDFCHNMGCK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:9826512 "PubMed citation" xref: PDB:1YEJ "PDB" xref: PDBeChem:PNF "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37592 ! organic phosphonate relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:45075 name: 7-cyano-7-deazaguanine def: "A pyrrolopyrimidine that has formula C7H5N5O." [] synonym: "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE" RELATED [PDBeChem:] synonym: "7-CN-7-deazaG" RELATED [ChEBI:] synonym: "7-Cyano-7-carbaguanine" RELATED [KEGG COMPOUND:] synonym: "7-Cyano-7-deazaguanine" EXACT [KEGG COMPOUND:] synonym: "C7H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)/f/h10,12H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FMKSMYDYKXQYRV-NKUVXRGSCW" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:5022878 "Beilstein Registry Number" xref: KEGG COMPOUND:C15996 "KEGG COMPOUND" xref: PDBeChem:PQ0 "PDBeChem" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:4508 name: diclofenac potassium def: "The potassium salt of diclofenac." [] synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt" RELATED [ChemIDplus:] synonym: "[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "C14H10Cl2KNO2" RELATED FORMULA [ChEBI:] synonym: "C14H10Cl2NO2.K" RELATED FORMULA [KEGG DRUG:] synonym: "Cataflam" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1/fC14H10Cl2NO2.K/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KXZOIWWTXOCYKR-ZQSUJQOYCM" RELATED InChIKey [ChEBI:] synonym: "potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6625757 "Beilstein Registry Number" xref: ChemIDplus:15307-81-0 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: DrugBank:DB00586 "DrugBank" xref: KEGG DRUG:D00903 "KEGG DRUG" is_a: CHEBI:26218 ! potassium salt relationship: has_part CHEBI:48311 ! diclofenac(1-) [Term] id: CHEBI:45081 name: pentamidine alt_id: CHEBI:103965 alt_id: CHEBI:45077 alt_id: CHEBI:7976 def: "A carboxamidine that has formula C19H24N4O2." [] synonym: "1,5-bis(4-amidinophenoxy)pentane" RELATED [ChEBI:] synonym: "4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide" RELATED [ChemIDplus:] synonym: "4,4'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus:] synonym: "4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/f/h20,22H,21,23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XDRYMKDFEDOLFX-JODGMDMNCA" RELATED InChIKey [ChEBI:] synonym: "NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1" RELATED SMILES [ChEBI:] synonym: "p,p'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus:] synonym: "Pentamidine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:100-33-4 "CAS Registry Number" xref: ChemIDplus:3159790 "Beilstein Registry Number" xref: KEGG COMPOUND:100-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C07420 "KEGG COMPOUND" xref: PDBeChem:PNT "PDBeChem" is_a: CHEBI:35359 ! carboxamidine [Term] id: CHEBI:45087 name: N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37942 ! thienopyridine is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46771 ! pyrrolopyridine [Term] id: CHEBI:4509 name: diclofenac sodium alt_id: CHEBI:155172 alt_id: CHEBI:223693 alt_id: CHEBI:609435 def: "The sodium salt of diclofenac." [] synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid sodium salt" RELATED [ChemIDplus:] synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "C14H10Cl2NNaO2" RELATED FORMULA [ChEBI:] synonym: "C14H10Cl2NO2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1/fC14H10Cl2NO2.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KPHWPUGNDIVLNH-VDPPZFTLCG" RELATED InChIKey [ChEBI:] synonym: "sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate" RELATED [ChemIDplus:] synonym: "sodium (o-(2,6-dichloroanilino)phenyl)acetate" RELATED [ChemIDplus:] synonym: "sodium diclofenac" RELATED [ChemIDplus:] synonym: "sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3581138 "Beilstein Registry Number" xref: ChemIDplus:15307-79-6 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: DrugBank:DB00586 "DrugBank" xref: KEGG DRUG:D00904 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:48311 ! diclofenac(1-) [Term] id: CHEBI:45090 name: N-\{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}pyridine-3-carboxamide is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:46909 ! pyrimidylpyridine [Term] id: CHEBI:45094 name: 3-cyclohexyl-1-[2-(methyl\{[(3R)-1-methylpiperidin-3-yl]methyl}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid is_a: CHEBI:26151 ! piperidines is_a: CHEBI:38610 ! indolecarboxylic acid [Term] id: CHEBI:45097 name: phycourobilin alt_id: CHEBI:26101 alt_id: CHEBI:45091 synonym: "CCC1=C(C)C(=O)N[C@H]1Cc1[nH]c(\\C=C2/N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDCCOOGTVSRCHX-OOFLXYAIDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:36378 ! urobilin [Term] id: CHEBI:4511 name: dicloxacillin alt_id: CHEBI:177085 alt_id: CHEBI:417267 def: "A penicillin that has formula C19H17Cl2N3O5S." [] synonym: "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H17Cl2N3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "dicloxacilina" RELATED INN [DrugBank:] synonym: "Dicloxacillin" EXACT [KEGG COMPOUND:] synonym: "dicloxacilline" RELATED INN [DrugBank:] synonym: "dicloxacillinum" RELATED INN [DrugBank:] synonym: "InChI=1/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1/f/h22,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFAGHNZHGGCZAX-COJWRSDQDE" RELATED InChIKey [ChEBI:] xref: Beilstein:1233662 "Beilstein Registry Number" xref: DrugBank:DB00485 "DrugBank" xref: KEGG COMPOUND:3116-76-5 "CAS Registry Number" xref: KEGG COMPOUND:C06950 "KEGG COMPOUND" xref: KEGG DRUG:D02348 "KEGG DRUG" xref: Patent:GB978299 "Patent" xref: Patent:US3239507 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52017 ! dicloxacillin(1-) [Term] id: CHEBI:45115 name: 4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)pyrrolidin-1-ylmethyl]benzamidine is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:37942 ! thienopyridine is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:45116 name: Ro 320-1195 alt_id: CHEBI:38979 alt_id: CHEBI:440673 alt_id: CHEBI:45111 synonym: "[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE" RELATED [PDBeChem:] synonym: "[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18FN3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJDQETGUEUJVTB-HNNXBMFYBF" RELATED InChIKey [ChEBI:] synonym: "Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1" RELATED SMILES [ChEBI:] synonym: "Ro-320-1195" RELATED [ChEBI:] xref: Beilstein:10477862 "Beilstein Registry Number" xref: PDBeChem:PQB "PDBeChem" relationship: has_functional_parent CHEBI:38980 ! 4-benzoylpyrazole relationship: has_functional_parent CHEBI:5115 ! monofluorobenzene relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:451173 name: 3-(2-chlorobenzyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea alt_id: CHEBI:47540 is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:45120 name: 1-O-(1-O-hexadecanoyl-2-O-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol def: "A phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl repspectively." [] synonym: "(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl heptadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl heptadecanoate" RELATED [ChEBI:] synonym: "1-(1-hexadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol" RELATED [ChEBI:] synonym: "C42H81O13P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1/f/h50H" RELATED InChI [ChEBI:] synonym: "InChIKey=QVAGJHIIXLLVCI-FQWYFMNUDU" RELATED InChIKey [ChEBI:] xref: PDB:1GZQ "PDB" is_a: CHEBI:28874 ! phosphatidylinositols relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:45126 name: 7-aminomethyl-7-deazaguanine def: "A pyrrolopyrimidine that has formula C7H9N5O." [] synonym: "2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Aminomethyl-7-deazaguanine" EXACT [KEGG COMPOUND:] synonym: "7-DEAZA-7-AMINOMETHYL-GUANINE" RELATED [PDBeChem:] synonym: "C7H9N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/f/h10,12H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MEYMBLGOKYDGLZ-NKUVXRGSCK" RELATED InChIKey [ChEBI:] synonym: "NCc1c[nH]c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] xref: Beilstein:521890 "Beilstein Registry Number" xref: KEGG COMPOUND:C16675 "KEGG COMPOUND" xref: PDBeChem:PRF "PDBeChem" is_a: CHEBI:38670 ! pyrrolopyrimidine relationship: is_conjugate_base_of CHEBI:58703 ! 7-ammoniomethyl-7-deazaguanine [Term] id: CHEBI:45127 name: phorbol 13-acetate alt_id: CHEBI:37538 alt_id: CHEBI:45121 def: "A phorbol ester that has formula C22H30O7." [] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "13-ACETYLPHORBOL" RELATED [PDBeChem:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "C22H30O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDSVJYOOAPRSDA-RPCQODIIBT" RELATED InChIKey [ChEBI:] synonym: "phorbol 13-monoacetate" RELATED [ChemIDplus:] synonym: "phorbol-13-acetate" RELATED [ChemIDplus:] xref: Beilstein:2342543 "Beilstein Registry Number" xref: ChemIDplus:32752-29-7 "CAS Registry Number" xref: PDBeChem:PRB "PDBeChem" is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:45129 name: methylphosphonic acid alt_id: CHEBI:25332 alt_id: CHEBI:302016 alt_id: CHEBI:45125 def: "A phosphonic acid that has formula CH5O3P." [] synonym: "CH5O3P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=YACKEPLHDIMKIO-IBIRENAJCP" RELATED InChIKey [ChEBI:] synonym: "methanephosphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "methyl phosphonic acid" RELATED [ChemIDplus:] synonym: "methylphosphonate" RELATED [ChemIDplus:] synonym: "methylphosphonic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1739372 "Beilstein Registry Number" xref: ChemIDplus:993-13-5 "CAS Registry Number" xref: Gmelin:1868 "Gmelin Registry Number" xref: NIST Chemistry WebBook:993-13-5 "CAS Registry Number" xref: UM-BBD:c0692 "UM-BBD compID" is_a: CHEBI:26069 ! phosphonic acids relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:45133 name: pivalic acid alt_id: CHEBI:276172 alt_id: CHEBI:35815 alt_id: CHEBI:45132 def: "A short-chain fatty acid that has formula C5H10O2." [] synonym: "2,2-dimethylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylpropionic acid" RELATED [ChemIDplus:] synonym: "alpha,alpha-dimethylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "dimethylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUGYQRQAERSCNH-BRMMOCHJCB" RELATED InChIKey [ChEBI:] synonym: "neopentanoic acid" RELATED [ChemIDplus:] synonym: "PIVALIC ACID" EXACT [PDBeChem:] synonym: "tert-pentanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trimethylacetic acid" RELATED [ChemIDplus:] xref: Beilstein:969480 "Beilstein Registry Number" xref: ChemIDplus:75-98-9 "CAS Registry Number" xref: Gmelin:82375 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01020073 "LIPID MAPS instance" xref: NIST Chemistry WebBook:75-98-9 "CAS Registry Number" xref: PDBeChem:PIV "PDBeChem" is_a: CHEBI:26666 ! short-chain fatty acid [Term] id: CHEBI:451341 name: 3-(2-chlorophenyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea alt_id: CHEBI:47539 is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:45140 name: 2-amino-5-(aminomethyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:48036 ! N-glycosylpyrrolopyrimidine [Term] id: CHEBI:45146 name: 5-O-phosphono-D-ribofuranosylbenzene is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate [Term] id: CHEBI:45147 name: pentasulfide(2-) def: "A pentaatomic sulfur that has formula S5." [] synonym: "[S-]SSS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S5/c1-3-5-4-2/h1-2H/p-2/fS5/h1-2h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FBNHIFPJXGPDIP-QNLZTCFHCU" RELATED InChIKey [ChEBI:] synonym: "pentasulfane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "PENTASULFIDE-SULFUR" RELATED [PDBeChem:] synonym: "S5" RELATED FORMULA [ChEBI:] xref: Gmelin:184731 "Gmelin Registry Number" xref: PDBeChem:PS5 "PDBeChem" is_a: CHEBI:50496 ! pentaatomic sulfur relationship: is_conjugate_base_of CHEBI:30611 ! pentasulfanide [Term] id: CHEBI:45157 name: 1-[3-(1-\{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:45163 name: disulfate(2-) alt_id: CHEBI:29212 alt_id: CHEBI:45160 def: "A sulfur oxide that has formula O7S2." [] synonym: "[O-]S(=O)(=O)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[O3SOSO3](2-)" RELATED [IUPAC:] synonym: "[S2O7](2-)" RELATED [IUPAC:] synonym: "disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfate ion" RELATED [ChemIDplus:] synonym: "InChI=1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO7S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNGKCDDZUSWLR-WSEGMNDECN" RELATED InChIKey [ChEBI:] synonym: "mu-oxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O7S2" RELATED FORMULA [ChEBI:] synonym: "PYROSULFATE" RELATED [PDBeChem:] xref: ChemIDplus:16057-15-1 "CAS Registry Number" xref: PDBeChem:PSL "PDBeChem" is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:45164 name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)phosphonic acid is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:45171 name: (4R)-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid [Term] id: CHEBI:4518 name: dienestrol def: "An estrogen that has formula C18H18O2." [] synonym: "4,4'-hexa-2,4-diene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Hydroxy-gamma,delta-diphenyl-beta,delta-hexadiene" RELATED [NIST Chemistry WebBook:] synonym: "C18H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC=C(c1ccc(O)cc1)C(=CC)c2ccc(O)cc2" RELATED SMILES [ChEBI:] synonym: "Dehydrostilbestrol" RELATED [KEGG COMPOUND:] synonym: "Di(p-oxyphenyl)-2,4-hexadiene" RELATED [NIST Chemistry WebBook:] synonym: "dienestrol" RELATED INN [KEGG DRUG:] synonym: "Dienestrol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFDFQCUYFHCNBW-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "p,p'-(Diethylideneethylene)diphenol" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:84-17-3 "CAS Registry Number" xref: DrugBank:DB00890 "DrugBank" xref: KEGG COMPOUND:84-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C08090 "KEGG COMPOUND" xref: KEGG DRUG:D00898 "KEGG DRUG" xref: NIST Chemistry WebBook:84-17-3 "CAS Registry Number" xref: Patent:US2464203 "Patent" xref: Patent:US2465505 "Patent" is_a: CHEBI:33853 ! phenols is_a: CHEBI:50114 ! estrogen [Term] id: CHEBI:45212 name: diphosphate(2-) alt_id: CHEBI:33018 alt_id: CHEBI:45208 def: "A diphosphate ion that has formula H2O7P2." [] synonym: "dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O7P2" RELATED FORMULA [ChEBI:] synonym: "H2P2O7(2-)" RELATED [IUPAC:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2/fH2O7P2/h1,4H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPPKVPWEQAFLFU-LQAMCFLPCR" RELATED InChIKey [ChEBI:] synonym: "OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "PYROPHOSPHATE 2-" RELATED [PDBeChem:] xref: Gmelin:185085 "Gmelin Registry Number" xref: PDBeChem:POP "PDBeChem" is_a: CHEBI:35782 ! diphosphate ion relationship: is_conjugate_acid_of CHEBI:33019 ! diphosphate(3-) relationship: is_conjugate_base_of CHEBI:33017 ! diphosphate(1-) [Term] id: CHEBI:45223 name: pyridine-2-thiol def: "Pyridine substituted at C-2 by a sulfanyl group." [] synonym: "2-Mercaptopyridine" RELATED [ChemIDplus:] synonym: "2-Pyridinethiol" RELATED [ChemIDplus:] synonym: "2-PYRIDINETHIOL" RELATED [PDBeChem:] synonym: "C5H5NS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHMDPDGBKYUEMW-QDQILVOLCW" RELATED InChIKey [ChEBI:] synonym: "pyridine-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sc1ccccn1" RELATED SMILES [ChEBI:] xref: Beilstein:105787 "Beilstein Registry Number" xref: ChemIDplus:73018-10-7 "CAS Registry Number" xref: CiteXplore:2215478 "PubMed citation" xref: CiteXplore:3654008 "PubMed citation" xref: NIST Chemistry WebBook:73018-10-7 "CAS Registry Number" xref: PDBeChem:PYS "PDBeChem" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:29256 ! thiol [Term] id: CHEBI:45225 name: (6R)-6-(\{[1-(3-hydroxypropyl)-1,7-dihydroquinolin-7-yl]oxy}methyl)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:45230 name: (R)-dihydrolipoic acid alt_id: CHEBI:30317 alt_id: CHEBI:45226 def: "A dihydrolipoic acid that has formula C8H16O2S2." [] synonym: "(6R)-6,8-dimercaptooctanoic acid" RELATED [IUPAC:] synonym: "(6R)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:] synonym: "DIHYDROLIPOIC ACID" RELATED [PDBeChem:] synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZFHEQBZOYJLPK-QAEBLCPIDD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCC[C@@H](S)CCS" RELATED SMILES [ChEBI:] xref: PDBeChem:RED "PDBeChem" is_a: CHEBI:18047 ! dihydrolipoic acid relationship: is_enantiomer_of CHEBI:30318 ! (S)-dihydrolipoic acid [Term] id: CHEBI:452350 name: 2',3'-dideoxy-3'-fluoro-5'-O-trityluridine alt_id: CHEBI:42311 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48441 ! pyrimidine 2',3'-dideoxyribonucleoside [Term] id: CHEBI:4524 name: diethyl phenyl phosphate is_a: CHEBI:37558 ! aryl dialkyl phosphate [Term] id: CHEBI:45252 name: N-[(3R,4R)-4-\{[(4-\{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]isonicotinamide is_a: CHEBI:46986 ! azepanes relationship: has_functional_parent CHEBI:6031 ! isonicotinamide [Term] id: CHEBI:45260 name: 4-iodopyrazole alt_id: CHEBI:33139 alt_id: CHEBI:45258 def: "A pyrazole that has formula C3H3IN2." [] synonym: "4-iodo-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4-IODOPYRAZOLE" EXACT [PDBeChem:] synonym: "C3H3IN2" RELATED FORMULA [ChEBI:] synonym: "Ic1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLNQWPTUJJYTTE-JSWHHWTPCX" RELATED InChIKey [ChEBI:] xref: Beilstein:106756 "Beilstein Registry Number" xref: ChemIDplus:3469-69-0 "CAS Registry Number" xref: Gmelin:278302 "Gmelin Registry Number" xref: PDBeChem:PYZ "PDBeChem" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:37142 ! organoiodine compound [Term] id: CHEBI:45262 name: 6-deoxyinosine 5'-phosphate alt_id: CHEBI:252762 alt_id: CHEBI:44670 alt_id: CHEBI:45259 def: "The 5'-monophosphate of 6-deoxyinosine." [] synonym: "6-deoxyinosinic acid" RELATED [ChEBI:] synonym: "9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(beta-D-ribofuranosyl)-9H-purine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N4O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCWDCZIDTUQRHK-DUAZENTCDO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2cncnc12" RELATED SMILES [ChEBI:] synonym: "Phosphoric acid mono-((R)-3-hydroxy-4-(S)-hydroxy-5-(4R,6R)-purin-9-yl-tetrahydro-furan-2-ylmethyl) ester" RELATED [ChEMBL:] synonym: "PURINE RIBOSIDE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] xref: PDBeChem:P5P "PDBeChem" is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate relationship: has_functional_parent CHEBI:17596 ! inosine [Term] id: CHEBI:45265 name: 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one alt_id: CHEBI:221545 def: "A ring assembly that has formula C18H26N2O5." [] synonym: "1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE" RELATED [PDBeChem:] synonym: "4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26N2O5" RELATED FORMULA [ChEBI:] synonym: "CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=BNIJJJRESBVRNB-LQFNOIFHCX" RELATED InChIKey [ChEBI:] xref: Beilstein:8353672 "Beilstein Registry Number" xref: PDBeChem:RA2 "PDBeChem" is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:45267 name: praziquantel is_a: CHEBI:36590 ! monocarboxylic hidden amide is_a: CHEBI:48338 ! pyrazinoisoquinoline [Term] id: CHEBI:45269 name: 5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:47917 ! 1-ribosylbenzimidazole [Term] id: CHEBI:4527 name: diethylcarbamazine is_a: CHEBI:46919 ! N-carbamoylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:45271 name: 1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-one is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate [Term] id: CHEBI:45278 name: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-\{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:45285 name: pyrazinecarboxamide alt_id: CHEBI:123522 alt_id: CHEBI:45281 alt_id: CHEBI:8656 def: "A pyrazine that has formula C5H5N3O." [] synonym: "2-carbamylpyrazine" RELATED [ChemIDplus:] synonym: "2-pyrazinecarboxamide" RELATED [ChemIDplus:] synonym: "C5H5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/f/h6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IPEHBUMCGVEMRF-MDVJYLRGCE" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1cnccn1" RELATED SMILES [ChEBI:] synonym: "Pyrazinamide" RELATED [KEGG COMPOUND:] synonym: "pyrazine carboxamide" RELATED [NIST Chemistry WebBook:] synonym: "pyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "PYRAZINE-2-CARBOXAMIDE" RELATED [PDBeChem:] synonym: "pyrazineamide" RELATED [NIST Chemistry WebBook:] synonym: "Pyrazinoic acid amide" RELATED [KEGG COMPOUND:] xref: Beilstein:112306 "Beilstein Registry Number" xref: ChemIDplus:98-96-4 "CAS Registry Number" xref: Gmelin:279021 "Gmelin Registry Number" xref: KEGG COMPOUND:98-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C01956 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-96-4 "CAS Registry Number" xref: PDBeChem:PZA "PDBeChem" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:45293 name: (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine alt_id: CHEBI:450255 def: "A bipiperidine that has formula C30H35N3O3." [] synonym: "(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" EXACT [PDBeChem:] synonym: "(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" RELATED [ChEBI:] synonym: "[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "C30H35N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LDQKDRLEMKIYMC-XMMPIXPABP" RELATED InChIKey [ChEBI:] synonym: "{(3R)-1'-(anthracen-9-ylcarbonyl)[1,4'-bipiperidin]-3-yl}(morpholin-4-yl)methanone" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10618461 "Beilstein Registry Number" xref: PDBeChem:RCP "PDBeChem" is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46955 ! anthracenes is_a: CHEBI:48576 ! bipiperidines is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:45296 name: hexadecane alt_id: CHEBI:322073 alt_id: CHEBI:32910 alt_id: CHEBI:45292 def: "An alkane that has formula C16H34." [] synonym: "C16H34" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "Cetan" RELATED [ChEBI:] synonym: "cetane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]14-CH3" RELATED [IUPAC:] synonym: "hexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "HEXADECANE" EXACT [PDBeChem:] synonym: "Hexadekan" RELATED [ChEBI:] synonym: "InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DCAYPVUWAIABOU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "n-cetane" RELATED [NIST Chemistry WebBook:] synonym: "n-hexadecane" RELATED [ChemIDplus:] synonym: "Zetan" RELATED [ChEBI:] xref: Beilstein:1736592 "Beilstein Registry Number" xref: ChemIDplus:544-76-3 "CAS Registry Number" xref: Gmelin:103739 "Gmelin Registry Number" xref: NIST Chemistry WebBook:544-76-3 "CAS Registry Number" xref: PDBeChem:R16 "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:453011 name: ciclopirox def: "1-Hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections." [] synonym: "6-cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone" RELATED [ChEBI:] synonym: "6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C2CCCCC2)n(O)c(=O)c1" RELATED SMILES [ChEBI:] synonym: "ciclopirox" RELATED INN [ChemIDplus:] synonym: "ciclopiroxum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCKYRAXSEDYPSA-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:1533423 "Beilstein Registry Number" xref: ChEMBL:16854048 "PubMed citation" xref: ChEMBL:17253868 "PubMed citation" xref: ChemIDplus:29342-05-0 "CAS Registry Number" xref: DrugBank:DB01188 "DrugBank" xref: KEGG DRUG:D03488 "KEGG DRUG" xref: Patent:US3883545 "Patent" is_a: CHEBI:23445 ! cyclic hydroxamic acid is_a: CHEBI:38183 ! pyridone relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:59010 ! antiseborrheic [Term] id: CHEBI:45302 name: (5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione is_a: CHEBI:38771 ! quinoxalines is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:45303 name: 4-(3,5-dimethylphenoxy)-5-\{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methylpyridin-2(1H)-one is_a: CHEBI:24129 ! furans is_a: CHEBI:38183 ! pyridone [Term] id: CHEBI:453036 name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide alt_id: CHEBI:47441 is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:45304 name: rifapentine alt_id: CHEBI:45300 alt_id: CHEBI:597291 alt_id: CHEBI:8861 def: "A N-iminopiperazine that has formula C47H64N4O12." [] synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin" RELATED [ChemIDplus:] synonym: "C47H64N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "Cyclopentylrifampicin" RELATED [ChemIDplus:] synonym: "InChI=1/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1/f/h49H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDZCUPBHRAEYDL-XNWYDRTGDV" RELATED InChIKey [ChEBI:] synonym: "Priftin (TN)" RELATED [KEGG DRUG:] synonym: "Rifapentine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:61379-65-5 "CAS Registry Number" xref: KEGG COMPOUND:61379-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C08059 "KEGG COMPOUND" xref: KEGG DRUG:D00879 "KEGG DRUG" is_a: CHEBI:26580 ! rifamycin is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46847 ! N-iminopiperazine relationship: has_role CHEBI:33231 ! antitubercular drug relationship: has_role CHEBI:35816 ! leprostatic drug [Term] id: CHEBI:45312 name: beta-L-lyxofuranosylamine def: "A N-glycosyl compound that has formula C5H11NO4." [] synonym: "beta-L-lyxofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11NO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UUSMORJRYZFLSS-RSJOWCBRBQ" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound [Term] id: CHEBI:4532 name: diethylstilbestrol diphosphate is_a: CHEBI:36943 ! aryl phosphate relationship: has_functional_parent CHEBI:41922 ! diethylstilbestrol [Term] id: CHEBI:45320 name: (1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:48737 ! N-oxyethylpiperidine [Term] id: CHEBI:45321 name: 2-\{(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-isobutyrylpiperazin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46901 ! N-arylimidazole is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:45325 name: (3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46956 ! thiazolopyridine [Term] id: CHEBI:45327 name: adenine arabinoside alt_id: CHEBI:22250 alt_id: CHEBI:249095 alt_id: CHEBI:45323 def: "A purine nucleoside that has formula C10H13N5O4." [] synonym: "2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [PDBeChem:] synonym: "9-(beta-D-arabinofuranosyl)-9H-adenine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-arabinofuranosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "9-beta-D-Arabinofuranosyladenine" RELATED [ChemIDplus:] synonym: "9H-adenin-9-yl beta-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRDTQYFTABQOQ-SIXGEVGGDC" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Spongoadenosine" RELATED [ChemIDplus:] synonym: "Vidarabine" RELATED [ChemIDplus:] xref: Beilstein:624881 "Beilstein Registry Number" xref: ChemIDplus:5536-17-4 "CAS Registry Number" xref: PDBeChem:RAB "PDBeChem" is_a: CHEBI:26394 ! purine nucleoside is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:16708 ! adenine relationship: has_role CHEBI:25605 ! nucleoside antibiotic [Term] id: CHEBI:45329 name: N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]cyclopentanecarboxamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:45331 name: 1-(4-carboxy-2-guanidinophenyl)-5,5-bis(hydroxymethyl)pyrrolidin-2-one is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:45335 name: N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-fluoro-6-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]isonicotinamide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46986 ! azepanes relationship: has_functional_parent CHEBI:6031 ! isonicotinamide [Term] id: CHEBI:45336 name: N-\{(3R,4R)-4-[(\{4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl}carbonyl)amino]azepan-3-yl}isonicotinamide is_a: CHEBI:46986 ! azepanes is_a: CHEBI:48590 ! hydroxypiperidine relationship: has_functional_parent CHEBI:6031 ! isonicotinamide [Term] id: CHEBI:45348 name: 3-\{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol is_a: CHEBI:33853 ! phenols is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46908 ! imidazopyridine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:45355 name: raloxiphene is_a: CHEBI:38836 ! 1-benzothiophenes is_a: CHEBI:48737 ! N-oxyethylpiperidine [Term] id: CHEBI:45360 name: pyruvoyl group synonym: "2-oxopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O2" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-CO-" RELATED [IUPAC:] synonym: "PYRUVOYL GROUP" EXACT [PDBeChem:] xref: PDBeChem:PVL "PDBeChem" is_a: CHEBI:27207 ! univalent carboacyl group relationship: has_functional_parent CHEBI:26294 ! propionyl group relationship: is_substituent_group_from CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:45366 name: 6-\{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl}thymine relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:45367 name: rifabutin alt_id: CHEBI:45364 alt_id: CHEBI:497074 alt_id: CHEBI:8857 synonym: "1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV" RELATED [ChemIDplus:] synonym: "4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S" RELATED [ChemIDplus:] synonym: "4-N-isobutylspiropiperidylrifamycin S" RELATED [ChemIDplus:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1/f/h47H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATEBXHFBFRCZMA-DVOOEMCODL" RELATED InChIKey [ChEBI:] synonym: "Mycobutin (TN)" RELATED [KEGG DRUG:] synonym: "Rifabutin" EXACT [KEGG COMPOUND:] synonym: "Rifabutin" EXACT [KEGG DRUG:] xref: ChemIDplus:72559-06-9 "CAS Registry Number" xref: KEGG COMPOUND:72559-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C07235 "KEGG COMPOUND" xref: KEGG DRUG:D00424 "KEGG DRUG" is_a: CHEBI:26580 ! rifamycin relationship: has_role CHEBI:33231 ! antitubercular drug [Term] id: CHEBI:45373 name: sulfanilamide alt_id: CHEBI:101159 alt_id: CHEBI:45370 alt_id: CHEBI:9333 def: "Molecule containing the sulfonamide functional group attached to aniline at the 4-position." [] synonym: "4-aminobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)/f/h8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FDDDEECHVMSUSB-FSHFIPFOCT" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "p-aminobenzenesulfamide" RELATED [NIST Chemistry WebBook:] synonym: "p-aminobenzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "SA" RELATED [ChEBI:] synonym: "Streptocide" RELATED [NIST Chemistry WebBook:] synonym: "Sulfamine" RELATED [KEGG COMPOUND:] synonym: "sulfamine" RELATED [NIST Chemistry WebBook:] synonym: "SULFANILAMIDE" EXACT [PDBeChem:] synonym: "Sulfanilamide" EXACT [KEGG COMPOUND:] synonym: "sulphanilamide" RELATED [ChEBI:] xref: Beilstein:511852 "Beilstein Registry Number" xref: ChemIDplus:63-74-1 "CAS Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: Gmelin:83068 "Gmelin Registry Number" xref: KEGG COMPOUND:63-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C07458 "KEGG COMPOUND" xref: NIST Chemistry WebBook:63-74-1 "CAS Registry Number" xref: PDBeChem:SAN "PDBeChem" is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:45379 name: methylcarbamic acid alt_id: CHEBI:38464 alt_id: CHEBI:45374 synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFEJKYYYVXYMMS-JLSKMEETCE" RELATED InChIKey [ChEBI:] synonym: "methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Monomethyl carbamate" RELATED [ChemIDplus:] synonym: "N-Methylcarbamate" RELATED [ChemIDplus:] xref: Beilstein:1738994 "Beilstein Registry Number" xref: ChemIDplus:6414-57-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:45383 name: 5-(3-amino-3-carboxypropylsulfanylmethyl)-5-deoxy-beta-D-ribose is_a: CHEBI:35258 ! glyco-amino acid relationship: has_functional_parent CHEBI:17230 ! homocysteine [Term] id: CHEBI:453868 name: 2-morpholin-4-ylethylamine alt_id: CHEBI:42272 is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:45389 name: (R)-styrene oxide def: "A styrene oxide that has formula C8H8O." [] synonym: "(2R)-2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-styrene oxide" RELATED [ChemIDplus:] synonym: "(R)-(epoxyethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "C1O[C@@H]1c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C8H8O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMVMTVKBNGEAK-QMMMGPOBBD" RELATED InChIKey [ChEBI:] synonym: "R-phenyloxirane" RELATED [NIST Chemistry WebBook:] synonym: "R-STYRENE OXIDE" RELATED [PDBeChem:] xref: Beilstein:1984 "Beilstein Registry Number" xref: ChemIDplus:20780-53-4 "CAS Registry Number" xref: Gmelin:486409 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20780-53-4 "CAS Registry Number" xref: PDBeChem:RSO "PDBeChem" is_a: CHEBI:17907 ! styrene oxide relationship: is_enantiomer_of CHEBI:51014 ! (S)-styrene oxide [Term] id: CHEBI:45393 name: rifamycin CGP 4832 is_a: CHEBI:38163 ! organic heterotetracyclic compound is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:45395 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:45405 name: (3S)-3-(\{(2S)-2-[5-tert-butyl-3-\{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxopyrazin-1(2H)-yl]butanoyl}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:46815 ! 1,2,5-oxadiazole [Term] id: CHEBI:45407 name: [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:39430 ! dioxolane relationship: is_enantiomer_of CHEBI:45634 ! [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate [Term] id: CHEBI:45411 name: (S)-4-\{4-[3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylbenzenesulfonamido)propanoyl]piperazin-1-ylcarbonyl}piperidine-1-carboximidamide alt_id: CHEBI:40180 alt_id: CHEBI:45408 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:46917 ! N-carbonylpiperazine is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:45412 name: 2-\{[(R)-\{[4-(aminomethyl)phenyl]amino}\{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol def: "An optically active tetramine epitope consisting of three separate amino substituents attached to a central carbon." [] synonym: "2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol" RELATED [ChEBI:] synonym: "C18H26N4O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPSXGZAUAOMRNU-FZKQIMNGBT" RELATED InChIKey [ChEBI:] xref: CiteXplore:16026161 "PubMed citation" xref: PDB:1YNK "PDB" is_a: CHEBI:39166 ! tetraamine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:45422 name: propionamide def: "A monocarboxylic acid amide that has formula C3H7NO." [] synonym: "C3H7NO" RELATED FORMULA [PDBeChem:] synonym: "CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QLNJFJADRCOGBJ-LGEMBHMGCV" RELATED InChIKey [ChEBI:] synonym: "propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Propanimidic acid" RELATED [ChemIDplus:] synonym: "PROPIONAMIDE" EXACT [PDBeChem:] synonym: "Propionic acid amide" RELATED [ChemIDplus:] synonym: "Propionic amide" RELATED [ChemIDplus:] synonym: "Propionimidic acid" RELATED [ChemIDplus:] synonym: "Propylamide" RELATED [ChemIDplus:] xref: Beilstein:969258 "Beilstein Registry Number" xref: ChemIDplus:79-05-0 "CAS Registry Number" xref: NIST Chemistry WebBook:79-05-0 "CAS Registry Number" xref: PDBeChem:ROP "PDBeChem" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:45425 name: 5-O-phosphono-beta-D-ribofuranose is_a: CHEBI:17797 ! D-ribose 5-phosphate [Term] id: CHEBI:45441 name: N-acetyl-L-serine alt_id: CHEBI:21561 alt_id: CHEBI:45438 is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:22194 ! acetyl-L-serine [Term] id: CHEBI:45445 name: N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]isonicotinamide is_a: CHEBI:46986 ! azepanes relationship: has_functional_parent CHEBI:6031 ! isonicotinamide [Term] id: CHEBI:45448 name: 5-iodo-5,6-dihydro-6-azatubercidin def: "A pyrazolopyrimidine that has formula C10H14IN5O4." [] synonym: "(3R)-3-iodo-1-(beta-D-ribofuranosyl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE" RELATED [PDBeChem:] synonym: "5-iodo-5,6-dihydro-6-azatubercidin" EXACT [ChEBI:] synonym: "7-iodo-7,8-dihydro-8-aza-7-deazaadenosine" RELATED [ChEBI:] synonym: "C10H14IN5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IPMOTTQXPAXTMS-AZPQPJOADT" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: PDBeChem:RPP "PDBeChem" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:45452 name: 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:45456 name: 1-\{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl}piperidin-4-ol is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:45457 name: 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid def: "A triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens." [] synonym: "5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16N8O10S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+/f/h22,29,32,35H,20-21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOCFSBZWHQIILX-IALUFCSZDQ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(N)nc(Nc2cc(cc3cc(c(\\N=N\\c4ccccc4S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1" RELATED SMILES [ChEBI:] xref: CiteXplore:11469862 "PubMed citation" xref: PDB:1I3U "PDB" is_a: CHEBI:38175 ! triamino-1,3,5-triazine is_a: CHEBI:38210 ! aminonaphthalenesulfonic acid is_a: CHEBI:48959 ! monoazo compound relationship: has_role CHEBI:37958 ! dye relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:454665 name: N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide alt_id: CHEBI:47169 is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:45475 name: (2S)-butan-2-ol alt_id: CHEBI:35685 alt_id: CHEBI:45472 def: "A butan-2-ol that has formula C4H10O." [] synonym: "(2S)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-2-butanol" RELATED [ChEBI:] synonym: "(S)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-butan-2-ol" RELATED [ChemIDplus:] synonym: "2-BUTANOL" RELATED [PDBeChem:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTANRVKWQNVYAZ-BYPYZUCNBG" RELATED InChIKey [ChEBI:] xref: Beilstein:1718763 "Beilstein Registry Number" xref: ChemIDplus:4221-99-2 "CAS Registry Number" xref: Gmelin:25655 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4221-99-2 "CAS Registry Number" xref: PDBeChem:SBT "PDBeChem" is_a: CHEBI:35687 ! butan-2-ol relationship: is_enantiomer_of CHEBI:35686 ! (2R)-butan-2-ol [Term] id: CHEBI:45478 name: ricinelaidic acid alt_id: CHEBI:30822 alt_id: CHEBI:45476 def: "A hydroxy fatty acid that has formula C18H34O3." [] synonym: "(9E,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](O)C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBHHMMIMDMUBKC-XDIYUIRQDM" RELATED InChIKey [ChEBI:] xref: Beilstein:1727812 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050304 "LIPID MAPS instance" xref: PDBeChem:RCL "PDBeChem" is_a: CHEBI:24654 ! hydroxy fatty acid relationship: has_functional_parent CHEBI:27997 ! elaidic acid [Term] id: CHEBI:45479 name: 13-cis-retinol def: "A retinol that has formula C20H30O." [] synonym: "(13cis)-retinol" RELATED [ChEBI:] synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC:] synonym: "13-cis-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIPGXGPPPQFEQ-HWCYFHEPBQ" RELATED InChIKey [ChEBI:] synonym: "RETINOL" RELATED [PDBeChem:] xref: Beilstein:1913943 "Beilstein Registry Number" xref: ChemIDplus:2052-63-3 "CAS Registry Number" xref: LIPID MAPS:LMPR01090011 "LIPID MAPS instance" xref: PDBeChem:RTL "PDBeChem" is_a: CHEBI:50211 ! retinol [Term] id: CHEBI:45487 name: 13-cis-retinal def: "A retinal that has formula C20H28O." [] synonym: "(13cis)-retinal" RELATED [ChEBI:] synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC:] synonym: "13-cis-retinal" EXACT IUPAC_NAME [IUPAC:] synonym: "13-cis-retinaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)\\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYCYZXNIZJOKI-HWCYFHEPBI" RELATED InChIKey [ChEBI:] synonym: "RETINAL" RELATED [PDBeChem:] xref: Beilstein:1914182 "Beilstein Registry Number" xref: ChemIDplus:472-86-6 "CAS Registry Number" xref: LIPID MAPS:LMPR01090018 "LIPID MAPS instance" xref: PDBeChem:RET "PDBeChem" is_a: CHEBI:15035 ! retinal [Term] id: CHEBI:454876 name: ethyl \{(1S)-5-amino-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl}-1,2,4-oxadiazol-3-yl)carbonyl]pentyl}carbamate alt_id: CHEBI:41400 is_a: CHEBI:46809 ! 1,2,4-oxadiazole is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:454883 name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-(2'-\{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one alt_id: CHEBI:40148 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46699 ! pyrazolopyridine is_a: CHEBI:46777 ! monohydroxypyrrolidine is_a: CHEBI:51545 ! 1,2-benzoxazoles [Term] id: CHEBI:45492 name: (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one is_a: CHEBI:48590 ! hydroxypiperidine is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48594 ! biindole [Term] id: CHEBI:454991 name: 3,4,5-trimethoxybenzoic acid def: "A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents." [] synonym: "3,4,5-trimethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methoxy-veratric acid" RELATED [ChemIDplus:] synonym: "C10H12O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Eudesmic acid" RELATED [ChemIDplus:] synonym: "Gallic acid trimethyl ether" RELATED [ChemIDplus:] synonym: "InChI=1/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SJSOFNCYXJUNBT-WXRBYKJCCD" RELATED InChIKey [ChEBI:] synonym: "Tri-O-methylgallic acid" RELATED [ChemIDplus:] synonym: "Trimethylgallic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:884655 "Beilstein Registry Number" xref: ChemIDplus:118-41-2 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: NIST Chemistry WebBook:118-41-2 "CAS Registry Number" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:51683 ! methoxybenzene relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:58989 ! 3,4,5-trimethoxybenzoate [Term] id: CHEBI:45506 name: alpha-D-ribose alt_id: CHEBI:22410 alt_id: CHEBI:45501 def: "A D-ribofuranose that has formula C5H10O5." [] synonym: "alpha-D-Rib" RELATED [JCBN:] synonym: "alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-AIHAYLRMBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "RIBOSE" RELATED [PDBeChem:] xref: Beilstein:1722195 "Beilstein Registry Number" xref: Beilstein:3587846 "Beilstein Registry Number" xref: Beilstein:6052585 "Beilstein Registry Number" xref: Gmelin:2027190 "Gmelin Registry Number" xref: PDBeChem:RIB "PDBeChem" is_a: CHEBI:47013 ! D-ribofuranose relationship: is_enantiomer_of CHEBI:47004 ! alpha-L-ribose [Term] id: CHEBI:4551 name: digoxin alt_id: CHEBI:124653 alt_id: CHEBI:138332 alt_id: CHEBI:171987 alt_id: CHEBI:200049 alt_id: CHEBI:221775 alt_id: CHEBI:292723 alt_id: CHEBI:298699 alt_id: CHEBI:41856 alt_id: CHEBI:521015 alt_id: CHEBI:562628 alt_id: CHEBI:569365 alt_id: CHEBI:585951 alt_id: CHEBI:588851 alt_id: CHEBI:595825 alt_id: CHEBI:605367 alt_id: CHEBI:616935 alt_id: CHEBI:681814 def: "A cardiac glycoside extracted from the foxglove plant, Digitalis lanata. Digitoxin beta-hydroxylated at C-12." [] synonym: "(3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "12beta-hydroxydigitoxin" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "digoxin" RELATED INN [ChemIDplus:] synonym: "InChI=1/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTMHDMANZUZIPE-PUGKRICDBP" RELATED InChIKey [ChEBI:] xref: Beilstein:77011 "Beilstein Registry Number" xref: ChemIDplus:20830-75-5 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: CiteXplore:8234291 "PubMed citation" xref: DrugBank:DB00390 "DrugBank" xref: KEGG COMPOUND:20830-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C06956 "KEGG COMPOUND" xref: KEGG DRUG:D00298 "KEGG DRUG" xref: PDB:1IGJ "PDB" xref: PDBeChem:DGX "PDBeChem" is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:45517 name: N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide alt_id: CHEBI:185084 def: "A pyrrolidinecarboxamide that has formula C29H37F5N4O6." [] synonym: "1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE" RELATED [PDBeChem:] synonym: "C29H37F5N4O6" RELATED FORMULA [PDBeChem:] synonym: "CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1/f/h35-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQAMVCHQGHAELT-OMHLMUGQDO" RELATED InChIKey [ChEBI:] synonym: "N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide" RELATED [PDBeChem:] xref: Beilstein:7246778 "Beilstein Registry Number" xref: PDBeChem:SEI "PDBeChem" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:45522 name: O-phospho-L-serine residue synonym: "C3H6NO5P" RELATED FORMULA [ChEBI:] synonym: "O-phosphono-L-serine" RELATED [PDBeChem:] synonym: "PHOSPHOSERINE" RELATED [PDBeChem:] xref: PDBeChem:SEP "PDBeChem" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:15811 ! O-phospho-L-serine [Term] id: CHEBI:45525 name: (R)-2-methylbutyric acid alt_id: CHEBI:38654 alt_id: CHEBI:45523 def: "A 2-methylbutyric acid that has formula C5H10O2." [] synonym: "(2R)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-METHYLBUTANOIC ACID" RELATED [PDBeChem:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-WHQPGLGMDY" RELATED InChIKey [ChEBI:] xref: Beilstein:1720484 "Beilstein Registry Number" xref: Gmelin:1041646 "Gmelin Registry Number" xref: PDBeChem:SMB "PDBeChem" is_a: CHEBI:37070 ! 2-methylbutyric acid relationship: is_enantiomer_of CHEBI:38655 ! (S)-2-methylbutyric acid [Term] id: CHEBI:45536 name: sulfonato group alt_id: CHEBI:29921 alt_id: CHEBI:45532 synonym: "-S(O)2(O(-))" RELATED [IUPAC:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "oxidodioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFONATE GROUP" RELATED [PDBeChem:] synonym: "sulfonato" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:SFN "PDBeChem" is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:33543 ! sulfonate [Term] id: CHEBI:45538 name: 1,4-anhydro-5-O-phosphono-D-xylitol alt_id: CHEBI:44321 alt_id: CHEBI:45535 is_a: CHEBI:27341 ! xylitol phosphate [Term] id: CHEBI:45557 name: sec-butyl group alt_id: CHEBI:30352 alt_id: CHEBI:45554 synonym: "-CH(CH3)-CH2-CH3" RELATED [ChEBI:] synonym: "1-methylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "but-2-yl" RELATED [ChEBI:] synonym: "butan-2-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "butan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9" RELATED FORMULA [ChEBI:] synonym: "CH3-CH2-CH(CH3)-" RELATED [IUPAC:] synonym: "isoleucine side-chain" RELATED [ChEBI:] synonym: "s-butyl" RELATED [ChEBI:] synonym: "sec-butyl" EXACT IUPAC_NAME [IUPAC:] synonym: "SEC-BUTYL GROUP" EXACT [PDBeChem:] xref: PDBeChem:SBU "PDBeChem" is_a: CHEBI:22323 ! alkyl group is_a: CHEBI:50325 ! canonical amino-acid side-chain relationship: is_substituent_group_from CHEBI:37808 ! butane [Term] id: CHEBI:45560 name: sucrose octasulfate is_a: CHEBI:37909 ! oligosaccharide sulfate [Term] id: CHEBI:45563 name: S-acetyl-L-cysteine alt_id: CHEBI:22028 alt_id: CHEBI:45562 is_a: CHEBI:22198 ! acetylcysteine [Term] id: CHEBI:45564 name: 5-hydroxypentanoic acid alt_id: CHEBI:37122 alt_id: CHEBI:45561 def: "A 5-hydroxy monocarboxylic acid that has formula C5H10O3." [] synonym: "5-hydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxyvaleric acid" RELATED [ChemIDplus:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "delta-hydroxypentanoic acid" RELATED [ChemIDplus:] synonym: "delta-hydroxyvaleric acid" RELATED [ChEBI:] synonym: "InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=PHOJOSOUIAQEDH-QDQILVOLCE" RELATED InChIKey [ChEBI:] synonym: "OCCCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1700765 "Beilstein Registry Number" xref: ChemIDplus:13392-69-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01050010 "LIPID MAPS instance" xref: PDBeChem:SHO "PDBeChem" is_a: CHEBI:10615 ! omega-hydroxy fatty acid is_a: CHEBI:37125 ! 5-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:16230 ! 5-hydroxypentanoate [Term] id: CHEBI:45565 name: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione alt_id: CHEBI:499851 def: "An oxopurine that has formula C18H23N6O2." [] synonym: "7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE" RELATED [PDBeChem:] synonym: "BDPX" RELATED [PDB:] synonym: "C18H23N6O2" RELATED FORMULA [PDBeChem:] synonym: "Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QFSMMXJBEBXTJP-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26144 ! piperazines [Term] id: CHEBI:45571 name: heptanoic acid alt_id: CHEBI:24519 alt_id: CHEBI:278494 alt_id: CHEBI:45568 def: "A medium-chain fatty acid that has formula C7H14O2." [] synonym: "C7H14O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]5-COOH" RELATED [IUPAC:] synonym: "enanthic acid" RELATED [NIST Chemistry WebBook:] synonym: "heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HEPTANOIC ACID" EXACT [PDBeChem:] synonym: "Heptansaeure" RELATED [ChEBI:] synonym: "heptoic acid" RELATED [NIST Chemistry WebBook:] synonym: "heptylic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=MNWFXJYAOYHMED-FZOZFQFYCU" RELATED InChIKey [ChEBI:] synonym: "n-heptanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Oenanthsaeure" RELATED [ChEBI:] xref: Beilstein:1744723 "Beilstein Registry Number" xref: ChemIDplus:111-14-8 "CAS Registry Number" xref: Gmelin:142428 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01010007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:111-14-8 "CAS Registry Number" xref: PDBeChem:SHV "PDBeChem" is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: is_conjugate_acid_of CHEBI:32362 ! heptanoate [Term] id: CHEBI:45573 name: 4-(4-styrylphenylcarbamoyl)butyric acid def: "A monocarboxylic acid consisting of butyric acid having a 4-styrylphenylcarbamoyl group attached at the 4-position." [] synonym: "5-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-5-({4-[(E)-2-phenylvinyl]phenyl}amino)pentanoic acid" RELATED [ChEBI:] synonym: "C19H19NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+/f/h20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=FTXJWRRYLLRFMG-VRWOPTPYDF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCC(=O)Nc1ccc(cc1)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:8855821 "Beilstein Registry Number" xref: CiteXplore:11030644 "PubMed citation" xref: CiteXplore:18309081 "PubMed citation" xref: PDB:1FL3 "PDB" xref: PDB:3CFB "PDB" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_parent_hydride CHEBI:26775 ! stilbene relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:45585 name: ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46899 ! benzothiazine [Term] id: CHEBI:45586 name: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:45594 name: 1-(4-azido-2-nitrophenyl)amino-3-(1-oxyl-2,2,5,5-pyrrolidin-3-ylcarbonylamino)propan-2-yl diphosphate is_a: CHEBI:22680 ! azides is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:39477 ! aminoxyls is_a: CHEBI:46731 ! alkyl diphosphate is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:45599 name: dodecyl hydrogen sulfate alt_id: CHEBI:32953 alt_id: CHEBI:45595 def: "An alkyl sulfate that has formula C12H26O4S." [] synonym: "C12H26O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "DODECYL SULFATE" RELATED [PDBeChem:] synonym: "InChI=1/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MOTZDAYCYVMXPC-NDKGDYFDCU" RELATED InChIKey [ChEBI:] synonym: "lauryl sulfuric acid" RELATED [ChemIDplus:] synonym: "monododecyl hydrogen sulfate" RELATED [ChemIDplus:] synonym: "sulfuric acid, monododecyl ester" RELATED [ChemIDplus:] xref: ChemIDplus:151-41-7 "CAS Registry Number" xref: ChemIDplus:1710530 "Beilstein Registry Number" xref: Gmelin:220505 "Gmelin Registry Number" xref: PDBeChem:SDS "PDBeChem" is_a: CHEBI:29281 ! alkyl sulfate relationship: is_conjugate_acid_of CHEBI:23872 ! dodecyl sulfate [Term] id: CHEBI:45616 name: (R)-1-phenylethanol alt_id: CHEBI:352896 alt_id: CHEBI:35670 alt_id: CHEBI:45612 alt_id: CHEBI:45839 def: "A 1-phenylethanol that has formula C8H10O." [] synonym: "(1R)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-1-PHENYLETHANOL" RELATED [PDBeChem:] synonym: "(R)-alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-alpha-methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAPNOHKVXSQRPX-SSDOTTSWBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2039798 "Beilstein Registry Number" xref: Beilstein:3648469 "Beilstein Registry Number" xref: ChemIDplus:1517-69-7 "CAS Registry Number" xref: Gmelin:601508 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1517-69-7 "CAS Registry Number" xref: PDBeChem:SS2 "PDBeChem" is_a: CHEBI:669 ! 1-phenylethanol relationship: is_enantiomer_of CHEBI:16346 ! (S)-1-phenylethanol [Term] id: CHEBI:456252 name: 2,6-dimethylphenyl 2-\{3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}pyrimidin-4-yl-(2,4-dimethoxyphenyl)carbamate alt_id: CHEBI:39621 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:45630 name: 4-oxopentanoic acid alt_id: CHEBI:39149 alt_id: CHEBI:45628 def: "An oxopentanoic acid that has formula C5H8O3." [] synonym: "3-acetylpropionic acid" RELATED [ChemIDplus:] synonym: "3-ketobutane-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "4-ketovaleric acid" RELATED [ChemIDplus:] synonym: "4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-acetylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "gamma-ketovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOOXCMJARBKPKM-QDQILVOLCJ" RELATED InChIKey [ChEBI:] synonym: "LAEVULINIC ACID" RELATED [PDBeChem:] synonym: "Laevulinsaeure" RELATED [ChEBI:] synonym: "LEVA" RELATED [ChemIDplus:] synonym: "levulinic acid" RELATED [ChemIDplus:] xref: Beilstein:506796 "Beilstein Registry Number" xref: ChemIDplus:123-76-2 "CAS Registry Number" xref: Gmelin:164703 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01060006 "LIPID MAPS instance" xref: NIST Chemistry WebBook:123-76-2 "CAS Registry Number" xref: PDBeChem:SHF "PDBeChem" is_a: CHEBI:25799 ! oxopentanoic acid relationship: is_conjugate_acid_of CHEBI:39150 ! 4-oxopentanoate [Term] id: CHEBI:45633 name: (2S)-2-amino-4-\{[1-(6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]sulfanyl}butanoic acid is_a: CHEBI:25230 ! methionine derivative is_a: CHEBI:26399 ! purine ribonucleoside [Term] id: CHEBI:45634 name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:39430 ! dioxolane relationship: is_enantiomer_of CHEBI:45407 ! [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate [Term] id: CHEBI:45641 name: (1R)-1-cyclohexyl-3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48630 ! piperidinecarboxylate ester [Term] id: CHEBI:45642 name: 2-amino-4H-1,3-benzoxathiin-4-ol is_a: CHEBI:46671 ! benzoxathiin [Term] id: CHEBI:45644 name: 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine def: "A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group." [] synonym: "C42H81NO11S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1/f/h43,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQQZXRPXBDJABR-VBVGYMNWDC" RELATED InChIKey [ChEBI:] synonym: "N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}octadecanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1416971 "Beilstein Registry Number" xref: CiteXplore:12833155 "PubMed citation" xref: PDB:1ONQ "PDB" is_a: CHEBI:18318 ! galactosylceramide sulfate is_a: CHEBI:18390 ! D-galactosyl-N-acylsphingosine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:45648 name: benzyl (3R)-3-[(hydroxyamino)carbonyl]-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:46922 ! piperazinecarboxylate ester [Term] id: CHEBI:45652 name: succinylcholine alt_id: CHEBI:133060 alt_id: CHEBI:45650 alt_id: CHEBI:9311 def: "The bis-choline ester of succinic acid." [] synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)" RELATED [PDBeChem:] synonym: "C14H30N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Dicholine succinate" RELATED [ChemIDplus:] synonym: "InChI=1/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=AXOIZCJOOAYSMI-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Succinocholine" RELATED [ChemIDplus:] synonym: "Succinoylcholine" RELATED [ChemIDplus:] synonym: "Succinylbischoline" RELATED [ChEBI:] synonym: "Succinylcholine" EXACT [KEGG COMPOUND:] synonym: "Succinyldicholine" RELATED [ChEBI:] synonym: "suxamethonium" RELATED [ChemIDplus:] xref: Beilstein:1805311 "Beilstein Registry Number" xref: ChEMBL:11123992 "PubMed citation" xref: ChEMBL:4032432 "PubMed citation" xref: ChEMBL:9435889 "PubMed citation" xref: ChemIDplus:306-40-1 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: CiteXplore:7526642 "PubMed citation" xref: KEGG COMPOUND:306-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C07546 "KEGG COMPOUND" xref: NIST Chemistry WebBook:306-40-1 "CAS Registry Number" xref: PDBeChem:SCK "PDBeChem" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:35287 ! acylcholine is_a: CHEBI:36181 ! succinate ester relationship: has_role CHEBI:51372 ! neuromuscular agent [Term] id: CHEBI:45654 name: ethyl 3-phenyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino}propionate is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36393 ! thiomorpholines [Term] id: CHEBI:45658 name: S-methyl-L-cysteine alt_id: CHEBI:22056 alt_id: CHEBI:45655 is_a: CHEBI:47915 ! S-alkyl-L-cysteine [Term] id: CHEBI:45661 name: (2R,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid is_a: CHEBI:48588 ! aminopiperidine is_a: CHEBI:48589 ! piperidone is_a: CHEBI:48590 ! hydroxypiperidine relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:45666 name: SDZ 35-682 synonym: "InChI=1/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZJHCQBNFUNZPJ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "OC(COc1ccc(cc1)C1CCCCC1)CN1CCN(CC1)c1ccccn1" RELATED SMILES [ChEBI:] is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:45686 name: (4aS)-10-[(2S,3S,4R)-5-\{[(S)-\{[(S)-\{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid synonym: "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)C3=NC(=O)NC(=O)[C@H]3N(c2cc1C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,18-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,42,43)(H,48,49,50)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1/f/h33,44,46,48H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WCBOBURWKHIISA-XRQQXZMCDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35719 ! sulfamic acids relationship: has_functional_parent CHEBI:16238 ! FAD [Term] id: CHEBI:45696 name: hydrogensulfate alt_id: CHEBI:29199 alt_id: CHEBI:45693 def: "A sulfur oxoanion that has formula HO4S." [] synonym: "[H]OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[SO3(OH)](-)" RELATED [IUPAC:] synonym: "HO4S" RELATED FORMULA [ChEBI:] synonym: "HSO4(-)" RELATED [IUPAC:] synonym: "HYDROGEN SULFATE" RELATED [PDBeChem:] synonym: "hydrogen(tetraoxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogensulfate" EXACT [IUPAC:] synonym: "hydrogensulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4S/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOWNCQODCNURD-SRBAFJFHCG" RELATED InChIKey [ChEBI:] xref: Gmelin:2121 "Gmelin Registry Number" xref: PDBeChem:SOH "PDBeChem" is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:16189 ! sulfate relationship: is_conjugate_base_of CHEBI:26836 ! sulfuric acid [Term] id: CHEBI:45698 name: 3,3'-diiodo-L-thyronine alt_id: CHEBI:35429 alt_id: CHEBI:45695 def: "A 3,3'-diiodothyronine that has formula C15H13I2NO4." [] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" RELATED [ChEBI:] synonym: "3,3'-DEIODO-THYROXINE" RELATED [PDBeChem:] synonym: "3,3'-diiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPCJBZABTUOGNM-ZIFCFZSGDF" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine" RELATED [IUPAC:] xref: Beilstein:2776147 "Beilstein Registry Number" xref: ChemIDplus:4604-41-5 "CAS Registry Number" xref: PDBeChem:T33 "PDBeChem" is_a: CHEBI:35430 ! 3,3'-diiodothyronine [Term] id: CHEBI:45701 name: morpholin-4-ylsulfonyl group alt_id: CHEBI:36582 alt_id: CHEBI:45697 synonym: "C4H8NO3S" RELATED FORMULA [ChEBI:] synonym: "morpholin-4-ylsulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-SULFONYLMORPHOLINE" RELATED [PDBeChem:] synonym: "N-SULPHONYLMORPHOLINE" RELATED [PDBeChem:] xref: PDBeChem:SOT "PDBeChem" is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:36583 ! 4-(dioxo-lambda(6)-sulfanyl)morpholine [Term] id: CHEBI:45708 name: (1R)-1-\{[(1-\{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutylboronic acid is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:38269 ! boronic acids is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:45711 name: (4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:45713 name: trans-resveratrol alt_id: CHEBI:203658 alt_id: CHEBI:36000 alt_id: CHEBI:45712 def: "A resveratrol that has formula C14H12O3." [] synonym: "(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol" RELATED [ChemIDplus:] synonym: "(E)-resveratrol" RELATED [ChEBI:] synonym: "3,4',5-stilbenetriol" RELATED [ChemIDplus:] synonym: "3,4',5-trihydroxystilbene" RELATED [ChemIDplus:] synonym: "3,5,4'-trihydroxystilbene" RELATED [ChemIDplus:] synonym: "5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" RELATED [PDBeChem:] synonym: "C14H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDBU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "RESVERATROL" RELATED [PDBeChem:] xref: Beilstein:1912434 "Beilstein Registry Number" xref: ChemIDplus:501-36-0 "CAS Registry Number" xref: PDBeChem:STL "PDBeChem" is_a: CHEBI:27881 ! resveratrol [Term] id: CHEBI:45718 name: 3,3,3-tetramine alt_id: CHEBI:245451 alt_id: CHEBI:30349 alt_id: CHEBI:45715 def: "A polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions." [] synonym: "1,5,9,13-tetraazatridecane" RELATED [IUPAC:] synonym: "3,3,3-tet" RELATED [IUPAC:] synonym: "C9H24N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAXCZCOUDLENMH-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N,N'-bis(3-aminopropyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-bis(3-aminopropyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCNCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "norspermine" RELATED [ChemIDplus:] xref: Beilstein:1747474 "Beilstein Registry Number" xref: ChemIDplus:4605-14-5 "CAS Registry Number" xref: Gmelin:28050 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4605-14-5 "CAS Registry Number" is_a: CHEBI:39166 ! tetraamine is_a: CHEBI:39474 ! polyazaalkane relationship: is_conjugate_base_of CHEBI:58704 ! 3,3,3-tetraminium(4+) [Term] id: CHEBI:45719 name: (2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol def: "A (2R,3S)-2-aminooctadec-4-ene-1,3-diol that has formula C18H37NO2." [] synonym: "(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C/[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-BXDGKWANBE" RELATED InChIKey [ChEBI:] synonym: "SPHINGOSINE" RELATED [PDBeChem:] xref: PDBeChem:SPH "PDBeChem" is_a: CHEBI:46965 ! (2R,3S)-2-aminooctadec-4-ene-1,3-diol relationship: is_enantiomer_of CHEBI:46962 ! cis-sphingosine [Term] id: CHEBI:45724 name: 4-(4-\{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde is_a: CHEBI:38459 ! oxindole is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46907 ! piperazine-1-carbaldehyde [Term] id: CHEBI:45733 name: (5R)-5-[(2R)-2-hydroxynonyl]-beta-D-xylulofuranosyl alpha-D-glucopyranoside is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:45738 name: 5-S-methyl-5-thio-alpha-D-ribofuranose is_a: CHEBI:16895 ! S-methyl-5-thio-D-ribose [Term] id: CHEBI:45744 name: N-acetyl-beta-neuraminic acid alt_id: CHEBI:378431 def: "The beta-anomer of N-acetylneuraminic acid." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-N-ACETYL-BETA-D-NEURAMINIC ACID" RELATED [PDBeChem:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-Neu5Ac" RELATED [ChEBI:] synonym: "C11H19NO9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-JZKZTIRZDK" RELATED InChIKey [ChEBI:] xref: Beilstein:8134650 "Beilstein Registry Number" xref: PDBeChem:SLB "PDBeChem" is_a: CHEBI:17012 ! N-acetylneuraminic acid relationship: has_functional_parent CHEBI:49022 ! beta-neuraminic acid relationship: is_conjugate_acid_of CHEBI:58705 ! N-acetyl-beta-neuraminate [Term] id: CHEBI:45757 name: (5S)-5-(carboxymethyl)-L-proline def: "A pyrrolidinemonocarboxylic acid that has formula C7H11NO4." [] synonym: "(2S,5S)-5-CARBOXYMETHYLPROLINE" RELATED [PDBeChem:] synonym: "C7H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LIZWYFXJOOUDNV-CZHGBYEYDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:SSC "PDBeChem" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid [Term] id: CHEBI:45758 name: dipropyl disulfide alt_id: CHEBI:45756 alt_id: CHEBI:4651 def: "An organic disulfide that has formula C6H14S2." [] synonym: "1,1'-dithiodipropane" RELATED [ChEBI:] synonym: "1-(propyldisulfanyl)propane" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dithiaoctane" RELATED [NIST Chemistry WebBook:] synonym: "C6H14S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCSSCCC" RELATED SMILES [ChEBI:] synonym: "di-n-propyl disulfide" RELATED [ChemIDplus:] synonym: "Dipropyl disulfide" EXACT [KEGG COMPOUND:] synonym: "dipropyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ALVPFGSHPUPROW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "n-Propyl disulfide" RELATED [KEGG COMPOUND:] synonym: "propyl disulfide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:969200 "Beilstein Registry Number" xref: ChemIDplus:629-19-6 "CAS Registry Number" xref: Gmelin:142203 "Gmelin Registry Number" xref: KEGG COMPOUND:629-19-6 "CAS Registry Number" xref: KEGG COMPOUND:C08373 "KEGG COMPOUND" xref: NIST Chemistry WebBook:629-19-6 "CAS Registry Number" is_a: CHEBI:35489 ! organic disulfide [Term] id: CHEBI:45760 name: 3-(5-phospho-2-deoxy-beta-D-ribofuranosyl)-2-oxo-1,3-diazaphenothiazine is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:46980 ! pyrimidobenzothiazine [Term] id: CHEBI:45764 name: L-methionine (R)-S-oxide residue alt_id: CHEBI:45761 synonym: "(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid residue" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "L-methionine (R)-S-oxide residue" EXACT [UniProt:] synonym: "METHIONINE SULFOXIDE" RELATED [PDBeChem:] xref: PDBeChem:SME "PDBeChem" is_a: CHEBI:15989 ! L-methionine S-oxide residue relationship: is_conjugate_base_of CHEBI:58706 ! L-methioninium (R)-S-oxide residue relationship: is_substituent_group_from CHEBI:49032 ! L-methionine (R)-S-oxide [Term] id: CHEBI:45775 name: [(2S,3S,5R)-3-[(2S)-3-(\{[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl}amino)-2-methyl-3-oxopropyl]-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate is_a: CHEBI:48103 ! dinucleotide analogue [Term] id: CHEBI:45777 name: (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:45783 name: imatinib alt_id: CHEBI:188797 alt_id: CHEBI:283628 alt_id: CHEBI:305376 alt_id: CHEBI:38918 alt_id: CHEBI:45781 def: "A N-methylpiperazine that has formula C29H31N7O." [] synonym: "4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE" RELATED [PDBeChem:] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" RELATED [PDBeChem:] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide" RELATED [ChemIDplus:] synonym: "C29H31N7O" RELATED FORMULA [ChemIDplus:] synonym: "CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1" RELATED SMILES [ChEBI:] synonym: "imatinib" RELATED INN [ChemIDplus:] synonym: "InChI=1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/f/h32,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=KTUFNOKKBVMGRW-RPGFEBOUCX" RELATED InChIKey [ChEBI:] synonym: "STI 571" RELATED [ChemIDplus:] xref: Beilstein:7671333 "Beilstein Registry Number" xref: ChemIDplus:152459-95-5 "CAS Registry Number" xref: DrugBank:DB00619 "DrugBank" xref: Patent:EP564409 "Patent" xref: Patent:US5521184 "Patent" xref: PDBeChem:STI "PDBeChem" is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_functional_parent CHEBI:28179 ! benzamide relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:45791 name: triethylammonium ion def: "An organoammonium cation having three ethyl substituents on the nitrogen atom." [] synonym: "C6H16N" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1/fC6H16N/h7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMANZCXQSJIPKH-VLTODHDMCE" RELATED InChIKey [ChEBI:] synonym: "N,N-diethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "TEAH" RELATED [ChemIDplus:] synonym: "Triethylammonium cation" RELATED [ChemIDplus:] synonym: "TRIETHYLAMMONIUM ION" EXACT [PDBeChem:] xref: Beilstein:10775110 "Beilstein Registry Number" xref: ChemIDplus:17440-81-2 "CAS Registry Number" xref: Gmelin:26284 "Gmelin Registry Number" xref: PDBeChem:TEA "PDBeChem" is_a: CHEBI:35274 ! ammonium ion [Term] id: CHEBI:45794 name: 4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-\{[3-oxo-3-(\{2-[(2-oxopropyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate is_a: CHEBI:47784 ! nucleotide conjugate [Term] id: CHEBI:45796 name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]carbamoyl}threonine is_a: CHEBI:26987 ! threonine derivative is_a: CHEBI:48116 ! nucleotide-amino acid relationship: has_functional_parent CHEBI:16027 ! AMP [Term] id: CHEBI:458 name: (alpha-D-glucosyl)2-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 ! diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:45804 name: beta-D-tagatofuranose 6-phosphate def: "A D-tagatofuranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-beta-D-tagatofuranose" RELATED [IUPAC:] synonym: "beta-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-QKEKOJLBDR" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "TAGATOSE-6-PHOSPHATE" RELATED [PDBeChem:] xref: PDBeChem:TA6 "PDBeChem" is_a: CHEBI:4251 ! D-tagatofuranose 6-phosphate [Term] id: CHEBI:45806 name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)thymine is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:45807 name: 2-thienylacetic acid alt_id: CHEBI:45803 alt_id: CHEBI:9540 def: "A thiophene compound having a carboxymethylene group at the 2-position." [] synonym: "2-(thiophen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Thienylacetic acid" EXACT [KEGG COMPOUND:] synonym: "2-thiopheneacetic acid" RELATED [ChEBI:] synonym: "2-Thiopheneacetic acid" RELATED [KEGG COMPOUND:] synonym: "C6H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SMJRBWINMFUUDS-QDQILVOLCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1cccs1" RELATED SMILES [ChEBI:] synonym: "thiophene-2-acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "THIOPHENEACETIC ACID" RELATED [PDBeChem:] xref: Beilstein:114551 "Beilstein Registry Number" xref: ChemIDplus:1918-77-0 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: Gmelin:101935 "Gmelin Registry Number" xref: KEGG COMPOUND:1918-77-0 "CAS Registry Number" xref: KEGG COMPOUND:C02595 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1918-77-0 "CAS Registry Number" xref: PDBeChem:SPA "PDBeChem" is_a: CHEBI:26961 ! thiophenes relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:32403 ! thien-2-ylacetate [Term] id: CHEBI:4581 name: 7,8-dihydropteroic acid synonym: "4-(((2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydropteroate" RELATED [KEGG COMPOUND:] synonym: "C14H14N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydropteroate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/f/h17,20,22H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WBFYVDCHGVNRBH-BQFCJWLECX" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:1226443 "Beilstein Registry Number" xref: ChemIDplus:2134-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C00921 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38794 ! pteroic acid relationship: is_conjugate_acid_of CHEBI:17839 ! 7,8-dihydropteroate [Term] id: CHEBI:45822 name: sulfur monoxide alt_id: CHEBI:29383 alt_id: CHEBI:45819 def: "A sulfur oxide that has formula OS." [] synonym: "[SO]" RELATED [IUPAC:] synonym: "InChI=1/OS/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XTQHKBHJIVJGKJ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O=S" RELATED SMILES [ChEBI:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "oxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "SO" RELATED [IUPAC:] synonym: "sulfur monooxide" RELATED [IUPAC:] synonym: "sulfur monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFUR OXIDE" RELATED [PDBeChem:] synonym: "Sulfur oxide" RELATED [ChemIDplus:] synonym: "sulphur monoxide" RELATED [ChEBI:] xref: Beilstein:7577656 "Beilstein Registry Number" xref: ChemIDplus:13827-32-2 "CAS Registry Number" xref: Gmelin:666 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13827-32-2 "CAS Registry Number" xref: PDBeChem:SX "PDBeChem" is_a: CHEBI:48154 ! sulfur oxide [Term] id: CHEBI:45823 name: 2-(beta-D-glucosyl)benzothiazole def: "A C-glycosyl compound that has formula C13H15NO5S." [] synonym: "(1R)-1,5-anhydro-1-(1,3-benzothiazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXYWGTFRKRQDQI-DVYMNCLGBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2s1" RELATED SMILES [ChEBI:] is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:458234 name: (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol alt_id: CHEBI:42570 is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:45825 name: tetrabutylammonium synonym: "C16H36N" RELATED FORMULA [ChEBI:] synonym: "N,N,N-tributylbutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRABUTYLAMMONIUM ION" RELATED [PDBeChem:] xref: PDBeChem:TBA "PDBeChem" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:45826 name: N-acetyl-L-threonine alt_id: CHEBI:21562 alt_id: CHEBI:45824 is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:26987 ! threonine derivative [Term] id: CHEBI:45829 name: 3'-deoxy-2'-O,3'-C,5-trimethyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:47929 ! 3'-deoxyribonucleotide is_a: CHEBI:47930 ! pyrimidine 3'-deoxyribonucleoside monophosphate [Term] id: CHEBI:45853 name: [(2S)-2-methyl-1-hydroxybutyl]thiamine diphosphate is_a: CHEBI:29141 ! 2-methyl-1-hydroxybutylthiamine diphosphate [Term] id: CHEBI:45855 name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-5-deoxy-D-ribitol is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:48890 ! 1,3-thiazolecarboxamide [Term] id: CHEBI:45856 name: N-\{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid is_a: CHEBI:22600 ! arabinose phosphate is_a: CHEBI:22661 ! aspartic acid derivative is_a: CHEBI:48117 ! 1-glycosylimidazole [Term] id: CHEBI:45863 name: taxol alt_id: CHEBI:108062 alt_id: CHEBI:45862 alt_id: CHEBI:7887 def: "Antineoplastic agent isolated from the bark of the Pacific yew tree, Taxus brevifolia." [] synonym: "(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester" RELATED [ChemIDplus:] synonym: "4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine" RELATED [ChemIDplus:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "C47H51NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/f/h48H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCINICONZNJXQF-GXKQXQCDDN" RELATED InChIKey [ChEBI:] synonym: "Paclitaxel" RELATED [KEGG COMPOUND:] synonym: "TAXOL" EXACT [PDBeChem:] synonym: "Taxol A" RELATED [ChemIDplus:] xref: ChemIDplus:33069-62-4 "CAS Registry Number" xref: KEGG COMPOUND:33069-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C07394 "KEGG COMPOUND" xref: KEGG DRUG:D00491 "KEGG DRUG" xref: PDBeChem:TA1 "PDBeChem" is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_functional_parent CHEBI:32898 ! baccatin III relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:45869 name: estriol 3-O-(beta-D-glucuronide) def: "The 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155." [] synonym: "(16alpha,17beta)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha,17beta-estriol 3-(beta-D-glucuronide)" RELATED [LIPID MAPS:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "C24H32O9" RELATED FORMULA [ChEBI:] synonym: "E13G" RELATED [ChEBI:] synonym: "estra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-D-glucuronide" RELATED [LIPID MAPS:] synonym: "Estriol 3-glucuronide" RELATED [ChemIDplus:] synonym: "InChI=1/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZKIAJMSMKLBQE-SUUJSHOWDO" RELATED InChIKey [ChEBI:] xref: Beilstein:5664384 "Beilstein Registry Number" xref: ChemIDplus:2479-91-6 "CAS Registry Number" xref: CiteXplore:9261086 "PubMed citation" xref: KEGG COMPOUND:C11288 "KEGG COMPOUND" xref: LIPID MAPS:LMST05010017 "LIPID MAPS instance" xref: PDB:1BFV "PDB" xref: PDBeChem:STG "PDBeChem" is_a: CHEBI:16799 ! 16alpha-hydroxy steroid is_a: CHEBI:26763 ! steroid glucosiduronic acid is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:50114 ! estrogen relationship: has_functional_parent CHEBI:27974 ! estriol relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:45870 name: 1,3-thiazole-4-carboxamide adenine beta-methylene-dinucleotide is_a: CHEBI:48103 ! dinucleotide analogue is_a: CHEBI:48890 ! 1,3-thiazolecarboxamide relationship: has_functional_parent CHEBI:40730 ! adenosine 5'-methylenediphosphate [Term] id: CHEBI:45872 name: 9-(6-deoxy-alpha-L-talofuranosyl)-6-methyl-9H-purine is_a: CHEBI:26394 ! purine nucleoside [Term] id: CHEBI:45879 name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone is_a: CHEBI:46810 ! 1,3,4-oxadiazole [Term] id: CHEBI:45887 name: trimethylene group alt_id: CHEBI:30962 alt_id: CHEBI:45884 synonym: "-CH2-CH2-CH2-" RELATED [IUPAC:] synonym: "C3H6" RELATED FORMULA [ChEBI:] synonym: "propane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "propano" RELATED [IUPAC:] synonym: "TRIMETHYLENE GROUP" EXACT [PDBeChem:] xref: PDBeChem:TME "PDBeChem" is_a: CHEBI:33471 ! hydrocarbylene group relationship: is_substituent_group_from CHEBI:32879 ! propane [Term] id: CHEBI:45888 name: trifluoroacetyl group synonym: "C2F3O" RELATED FORMULA [ChEBI:] synonym: "trifluoroacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIFLUOROACETYL GROUP" EXACT [PDBeChem:] xref: PDBeChem:TFA "PDBeChem" is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:45892 ! trifluoroacetic acid [Term] id: CHEBI:458896 name: N-[(1R)-1-[(benzylsulfonyl)methyl]-2-\{[(1S)-1-methyl-2-\{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide alt_id: CHEBI:42859 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:45890 name: (3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid def: "An aminopyrrolidine that has formula C6H8N2O4." [] synonym: "(3-amino-2,5-dioxo-1-pyrrolidinyl)acetic acid" RELATED [PDBeChem:] synonym: "(3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O4" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXYLVSIXCGPUHP-KZFATGLACH" RELATED InChIKey [ChEBI:] synonym: "NC1CC(=O)N(CC(O)=O)C1=O" RELATED SMILES [ChEBI:] xref: PDBeChem:SUI "PDBeChem" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46769 ! aminopyrrolidine relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:45892 name: trifluoroacetic acid alt_id: CHEBI:27111 alt_id: CHEBI:589702 synonym: "acide trifluoroacetique" RELATED [ChEBI:] synonym: "C2HF3O2" RELATED FORMULA [ChEBI:] synonym: "CF3COOH" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=DTQVDTLACAAQTR-BRMMOCHJCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "perfluoroacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Trifluoressigsaeure" RELATED [ChEBI:] synonym: "trifluoroacetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:742035 "Beilstein Registry Number" xref: ChemIDplus:76-05-1 "CAS Registry Number" xref: Gmelin:2729 "Gmelin Registry Number" xref: NIST Chemistry WebBook:76-05-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:27110 ! trifluoroacetate [Term] id: CHEBI:45895 name: tert-butanol alt_id: CHEBI:117024 alt_id: CHEBI:26877 alt_id: CHEBI:45893 def: "A tertiary alcohol that has formula C4H10O." [] synonym: "(CH3)3C-OH" RELATED [IUPAC:] synonym: "1,1-dimethylethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DKGAVHZHDRPRBM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "t-butanol" RELATED [NIST Chemistry WebBook:] synonym: "t-butyl alchohol" RELATED [NIST Chemistry WebBook:] synonym: "t-Butylalkohol" RELATED [ChEBI:] synonym: "tert-butanol" EXACT [NIST Chemistry WebBook:] synonym: "tert-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "TERTIARY-BUTYL ALCOHOL" RELATED [PDBeChem:] synonym: "trimethylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "trimethylmethanol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:906698 "Beilstein Registry Number" xref: ChEBI:c0516 "UM-BBD compID" xref: ChemIDplus:75-65-0 "CAS Registry Number" xref: Gmelin:1833 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-65-0 "CAS Registry Number" xref: PDBeChem:TBU "PDBeChem" is_a: CHEBI:26878 ! tertiary alcohol relationship: has_parent_hydride CHEBI:30363 ! isobutane [Term] id: CHEBI:45898 name: 2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38337 ! pyrimidone relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:45900 name: 5,6,7,8-tetrahydro-1-naphthol alt_id: CHEBI:36788 alt_id: CHEBI:45897 alt_id: CHEBI:608145 def: "1-naphthol hydrogenated at C-5, -6, -7 and -8." [] synonym: "5,6,7,8-tetrahydro-1-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "5,6,7,8-tetrahydro-alpha-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "5,6,7,8-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxytetralin" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SCWNNOCLLOHZIG-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2CCCCc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:529-35-1 "CAS Registry Number" xref: NIST Chemistry WebBook:529-35-1 "CAS Registry Number" xref: PDBeChem:TN1 "PDBeChem" is_a: CHEBI:36786 ! 1,2,3,4-tetrahydronaphthalene [Term] id: CHEBI:45906 name: suramin alt_id: CHEBI:129061 alt_id: CHEBI:150198 alt_id: CHEBI:159311 alt_id: CHEBI:181977 alt_id: CHEBI:210584 alt_id: CHEBI:45904 alt_id: CHEBI:486476 alt_id: CHEBI:602975 alt_id: CHEBI:9363 def: "A naphthalenesulfonic acid that has formula C51H40N6O23S6." [] synonym: "8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID" RELATED [PDBeChem:] synonym: "8,8'-{carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]}dinaphthalene-1,3,5-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Belganyl" RELATED [ChemIDplus:] synonym: "C51H40N6O23S6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/f/h52-57,63,66,69,72,75,78H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIAFUQMPZJWCLV-YJZMAWKGCG" RELATED InChIKey [ChEBI:] synonym: "Naganol" RELATED [ChemIDplus:] synonym: "Naphuride" RELATED [ChemIDplus:] synonym: "Suramin" EXACT [KEGG COMPOUND:] xref: Beilstein:8185304 "Beilstein Registry Number" xref: ChemIDplus:145-63-1 "CAS Registry Number" xref: ChemIDplus:3230873 "Beilstein Registry Number" xref: KEGG COMPOUND:145-63-1 "CAS Registry Number" xref: KEGG COMPOUND:C07974 "KEGG COMPOUND" xref: PDBeChem:SVR "PDBeChem" is_a: CHEBI:36336 ! naphthalenesulfonic acid relationship: has_functional_parent CHEBI:36334 ! naphthalene-1,3,5-trisulfonic acid relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:36335 ! trypanocidal drug [Term] id: CHEBI:4591 name: dihydrotachysterol def: "A vitamin D that has formula C28H46O." [] synonym: "(3S,5E,7E,10S,22E)-9,10-secoergosta-5,7,22-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3/C[C@@H](O)CC[C@@H]3C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "Anti-tetany substance 10" RELATED [ChemIDplus:] synonym: "AT 10" RELATED [ChemIDplus:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihidrotaquisterol" RELATED INN [ChemIDplus:] synonym: "Dihydrotachysterol" EXACT [KEGG COMPOUND:] synonym: "dihydrotachysterol" RELATED INN [ChemIDplus:] synonym: "dihydrotachysterolum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILYCWAKSDCYMBB-OPCMSESCBH" RELATED InChIKey [ChEBI:] synonym: "Vitamin D4" RELATED [DrugBank:] xref: DrugBank:DB01070 "DrugBank" xref: KEGG COMPOUND:67-96-9 "CAS Registry Number" xref: KEGG COMPOUND:C06957 "KEGG COMPOUND" xref: KEGG DRUG:D00299 "KEGG DRUG" xref: LIPID MAPS:LMST03010056 "LIPID MAPS instance" is_a: CHEBI:27300 ! vitamin D is_a: CHEBI:36818 ! seco-cholestane is_a: CHEBI:36853 ! hydroxy seco-steroid [Term] id: CHEBI:45912 name: D-threonate def: "A threonate that has formula C4H7O5." [] synonym: "(2S,3R)-2,3,4-trihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1/fC4H7O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-QUTSAYHJDL" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "THREONATE ION" RELATED [PDBeChem:] xref: Beilstein:4664613 "Beilstein Registry Number" xref: PDBeChem:THE "PDBeChem" is_a: CHEBI:15243 ! threonate relationship: is_conjugate_base_of CHEBI:49059 ! D-threonic acid [Term] id: CHEBI:45914 name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:45919 name: tridecanoic acid alt_id: CHEBI:278482 alt_id: CHEBI:39247 alt_id: CHEBI:45916 def: "A straight-chain saturated fatty acid that has formula C13H26O2." [] synonym: "C13H26O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SZHOJFHSIKHZHA-YHMJCDSICQ" RELATED InChIKey [ChEBI:] synonym: "N-TRIDECANOIC ACID" RELATED [PDBeChem:] synonym: "n-tridecanoic acid" RELATED [ChemIDplus:] synonym: "tridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tridecylic acid" RELATED [ChemIDplus:] xref: Beilstein:508317 "Beilstein Registry Number" xref: ChemIDplus:638-53-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01010013 "LIPID MAPS instance" xref: NIST Chemistry WebBook:638-53-9 "CAS Registry Number" xref: PDBeChem:TDA "PDBeChem" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid [Term] id: CHEBI:45924 name: trimethoprim alt_id: CHEBI:101216 alt_id: CHEBI:346873 alt_id: CHEBI:373016 alt_id: CHEBI:45921 alt_id: CHEBI:530671 alt_id: CHEBI:9731 def: "An antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge." [] synonym: "2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine" RELATED [NIST Chemistry WebBook:] synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/f/h15-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IEDVJHCEMCRBQM-CLRGVMNRCM" RELATED InChIKey [ChEBI:] synonym: "Proloprim" RELATED [ChemIDplus:] synonym: "Trimethoprim" EXACT [KEGG COMPOUND:] synonym: "TRIMETHOPRIM" EXACT [PDBeChem:] synonym: "Trimpex" RELATED [ChemIDplus:] xref: Beilstein:625127 "Beilstein Registry Number" xref: ChemIDplus:738-70-5 "CAS Registry Number" xref: CiteXplore:7602118 "PubMed citation" xref: CiteXplore:8911701 "PubMed citation" xref: Gmelin:808843 "Gmelin Registry Number" xref: KEGG COMPOUND:738-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C01965 "KEGG COMPOUND" xref: KEGG DRUG:D00145 "KEGG DRUG" xref: NIST Chemistry WebBook:738-70-5 "CAS Registry Number" xref: PDBeChem:TOP "PDBeChem" is_a: CHEBI:38338 ! aminopyrimidine relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:45927 name: triethyl phosphate def: "A trialkyl phosphate that has formula C6H15O4P." [] synonym: "C6H15O4P" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "Ethyl phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQWPFSLDHJDLRL-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "o-Phosphoric acid triethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "TEP" RELATED [ChemIDplus:] synonym: "Triethoxyphosphine oxide" RELATED [ChemIDplus:] synonym: "TRIETHYL PHOSPHATE" EXACT [PDBeChem:] synonym: "triethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Triethylphosphate" RELATED [ChemIDplus:] synonym: "Tris(ethyl) phosphate" RELATED [ChemIDplus:] xref: Beilstein:1705772 "Beilstein Registry Number" xref: ChemIDplus:78-40-0 "CAS Registry Number" xref: NIST Chemistry WebBook:78-40-0 "CAS Registry Number" xref: PDBeChem:TEN "PDBeChem" is_a: CHEBI:37562 ! trialkyl phosphate [Term] id: CHEBI:45929 name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-\{(1S)-1-hydroxy-1-[(R)-hydroxy(methoxy)phosphoryl]ethyl}-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:4593 name: dihydroxyfumaric acid alt_id: CHEBI:159658 synonym: "(2E)-2,3-dihydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroxyfumaric acid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZCOSCNPHJNQBP-MPWCUDEVDW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C(/O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724790 "Beilstein Registry Number" xref: ChemIDplus:133-38-0 "CAS Registry Number" xref: Gmelin:1125748 "Gmelin Registry Number" xref: KEGG COMPOUND:133-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C00975 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18012 ! fumaric acid relationship: is_conjugate_acid_of CHEBI:17795 ! dihydroxyfumarate(2-) [Term] id: CHEBI:45931 name: thiamine(1+) diphosphate(1-) alt_id: CHEBI:15229 alt_id: CHEBI:45930 alt_id: CHEBI:49939 def: "A thiamine phosphate that has formula C12H18N4O7P2S." [] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/f/h17,20H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AYEKOFBPNLCAJY-RAYBCTOLCV" RELATED InChIKey [ChEBI:] synonym: "THIAMIN DIPHOSPHATE" RELATED [PDBeChem:] synonym: "thiamin pyrophosphate" RELATED [ChemIDplus:] synonym: "THIAMINE DIPHOSPHATE" RELATED [PDBeChem:] synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:] xref: Beilstein:4168438 "Beilstein Registry Number" xref: ChemIDplus:136-09-4 "CAS Registry Number" xref: PDBeChem:TDP "PDBeChem" xref: PDBeChem:TPP "PDBeChem" is_a: CHEBI:26945 ! thiamine phosphate relationship: is_conjugate_base_of CHEBI:9532 ! thiamine(1+) diphosphate [Term] id: CHEBI:45941 name: 1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct is_a: CHEBI:38669 ! pyrazolopyrimidine is_a: CHEBI:46986 ! azepanes [Term] id: CHEBI:45942 name: [(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(thymin-1-yl)cyclopentyl]methyl dihydrogen phosphate alt_id: CHEBI:40236 alt_id: CHEBI:45940 is_a: CHEBI:25381 ! monoalkyl phosphate relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:45943 name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is_a: CHEBI:18379 ! nitrile is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:45951 name: trifluoperazine alt_id: CHEBI:45949 alt_id: CHEBI:9709 def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." [] synonym: "10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE" RELATED [PDBeChem:] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24F3N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEWQUBUPAILYHI-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "trifluoperazina" RELATED INN [ChemIDplus:] synonym: "trifluoperazine" RELATED INN [KEGG DRUG:] synonym: "trifluoperazine" RELATED INN [ChEBI:] synonym: "Trifluoperazine" EXACT [KEGG COMPOUND:] synonym: "trifluoperazinum" RELATED INN [ChemIDplus:] synonym: "trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroperazine" RELATED [NIST Chemistry WebBook:] synonym: "trifluperazine" RELATED [ChemIDplus:] xref: Beilstein:57272 "Beilstein Registry Number" xref: ChemIDplus:117-89-5 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00831 "DrugBank" xref: Gmelin:2415561 "Gmelin Registry Number" xref: KEGG COMPOUND:117-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C07168 "KEGG COMPOUND" xref: KEGG DRUG:D08636 "KEGG DRUG" xref: NIST Chemistry WebBook:117-89-5 "CAS Registry Number" xref: PDBeChem:TFP "PDBeChem" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:45953 name: 1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)thymine is_a: CHEBI:22600 ! arabinose phosphate is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:45957 name: 2-(acetylamino)naphthalene-1,5-disulfonic acid def: "A naphthalene-1,5-disulfonic acid with an acetamido group at the 2-position." [] synonym: "2-acetamidonaphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11NO7S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)/f/h13,15,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=WGOQGHNONXFNJQ-RBZJJTFYCJ" RELATED InChIKey [ChEBI:] xref: CiteXplore:11183784 "PubMed citation" xref: PDB:1C5C "PDB" is_a: CHEBI:36336 ! naphthalenesulfonic acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:45960 name: (2S)-tetrahydrofuran-2-carboxylic acid is_a: CHEBI:48155 ! tetrahydrofurancarboxylic acid [Term] id: CHEBI:45966 name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:45967 name: (2-O,3-ethane-1,2-diyl-5-O-phosphonoarabinofuranosyl)thymine is_a: CHEBI:22600 ! arabinose phosphate is_a: CHEBI:22601 ! arabinoside is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:46733 ! oxabicycloalkane relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:45968 name: (2S)-1-[(8aR)-hexahydropyrrolo[1,2-a]pyrimidin-1(2H)-yl]-4-methylpentan-2-amine is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:45976 name: (4S)-2-\{(R)-carboxy-[(2-thien-2-ylacetyl)amino]methyl}-5-methylene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:46975 ! 1,3-thiazine is_a: CHEBI:46978 ! thiazinemonocarboxylic acid [Term] id: CHEBI:45979 name: thiabendazole alt_id: CHEBI:126590 alt_id: CHEBI:45977 alt_id: CHEBI:504561 alt_id: CHEBI:9526 def: "A benzimidazole that has formula C10H7N3S." [] synonym: "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE" RELATED [PDBeChem:] synonym: "2-(1,3-thiazol-4-yl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-benzimidazolyl)thiazole" RELATED [ChemIDplus:] synonym: "C10H7N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2[nH]c(nc2c1)-c1cscn1" RELATED SMILES [ChEBI:] synonym: "Equizole" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJCNZQLZVWNLKY-XWKXFZRBCN" RELATED InChIKey [ChEBI:] synonym: "Mintezol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "MK 360" RELATED [ChemIDplus:] synonym: "TBZ" RELATED [ChemIDplus:] synonym: "Thiabendazole" EXACT [KEGG COMPOUND:] synonym: "Thibenzole" RELATED BRAND_NAME [ChemIDplus:] synonym: "Tiabendazole" RELATED [KEGG COMPOUND:] xref: Beilstein:611403 "Beilstein Registry Number" xref: ChemIDplus:148-79-8 "CAS Registry Number" xref: DrugBank:DB00730 "DrugBank" xref: KEGG DRUG:D00372 "KEGG DRUG" xref: Patent:US3017415 "Patent" xref: PDBeChem:TMG "PDBeChem" is_a: CHEBI:22715 ! benzimidazoles relationship: has_parent_hydride CHEBI:41275 ! 1H-benzimidazole relationship: has_role CHEBI:35444 ! antinematodal drug [Term] id: CHEBI:45980 name: tacrine alt_id: CHEBI:109333 alt_id: CHEBI:45978 alt_id: CHEBI:9389 def: "An aromatic amine that has formula C13H14N2." [] synonym: "1,2,3,4-tetrahydro-9-acridinamine" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrahydro-9-aminoacridine" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrahydroacridin-9-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-6,7,8,9-tetrahydroacridine" RELATED [NIST Chemistry WebBook:] synonym: "9-amino-1,2,3,4-tetrahydroacridine" RELATED [NIST Chemistry WebBook:] synonym: "C13H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/f/h14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YLJREFDVOIBQDA-YGPBECBDCL" RELATED InChIKey [ChEBI:] synonym: "Nc1c2CCCCc2nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "Tacrine" EXACT [KEGG COMPOUND:] synonym: "TACRINE" EXACT [PDBeChem:] synonym: "tetrahydroaminacrine" RELATED [ChemIDplus:] xref: Beilstein:147610 "Beilstein Registry Number" xref: ChemIDplus:321-64-2 "CAS Registry Number" xref: KEGG COMPOUND:321-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C01453 "KEGG COMPOUND" xref: NIST Chemistry WebBook:321-64-2 "CAS Registry Number" xref: PDBeChem:THA "PDBeChem" is_a: CHEBI:22213 ! acridines is_a: CHEBI:33860 ! aromatic amine [Term] id: CHEBI:45984 name: 2''-(4-methoxyphenyl)-5-(3-aminopyrrolidin-1-yl)-2,5',2',5''-ter(benzimidazole) is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:46769 ! aminopyrrolidine [Term] id: CHEBI:45985 name: tert-butyl \{1-[2-(1-formylpropyl)-3-methanesulfonylaminopyrrolidine-1-carbonyl]-2-methylpropyl}carbamate is_a: CHEBI:22939 ! butanals is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:45987 name: 2,3,4-trimethyl-1,3-thiazol-3-ium is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:45993 name: benzothiazole alt_id: CHEBI:568172 alt_id: CHEBI:615596 def: "Fusion product between benzene and thiazole." [] synonym: "1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Thia-3-azaindene" RELATED [ChemIDplus:] synonym: "Benzosulfonazole" RELATED [ChemIDplus:] synonym: "Benzothiazol" RELATED [NIST Chemistry WebBook:] synonym: "BENZOTHIAZOLE" EXACT [PDBeChem:] synonym: "BT" RELATED [ChEBI:] synonym: "c1ccc2scnc2c1" RELATED SMILES [ChEBI:] synonym: "C7H5NS" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=IOJUPLGTWVMSFF-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:109468 "Beilstein Registry Number" xref: ChemIDplus:95-16-9 "CAS Registry Number" xref: CiteXplore:18568896 "PubMed citation" xref: NIST Chemistry WebBook:95-16-9 "CAS Registry Number" xref: PDBeChem:THZ "PDBeChem" is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:46000 name: [hydroxy(phenyl)methyl]thiamine diphosphate is_a: CHEBI:26945 ! thiamine phosphate [Term] id: CHEBI:46007 name: (2-O,3-C-methylene-5-O-phosphonoarabinofuranosyl)thymine is_a: CHEBI:22600 ! arabinose phosphate is_a: CHEBI:22601 ! arabinoside is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:46733 ! oxabicycloalkane relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:46019 name: 1,1'-\{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]\}bis\{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium\} is_a: CHEBI:26513 ! quinolines is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:46020 name: tetramethylammonium alt_id: CHEBI:165961 alt_id: CHEBI:35264 alt_id: CHEBI:46018 def: "The simplest quaternary ammonium cation, comprising a central nitrogen linked to four methyl groups." [] synonym: "(CH3)4N(+)" RELATED [IUPAC:] synonym: "[NMe4](+)" RELATED [ChEBI:] synonym: "C4H12N" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H12N/c1-5(2,3)4/h1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEMXHQIAXOOASZ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethylammonium" EXACT [IUPAC:] synonym: "TETRAMETHYLAMMONIUM ION" RELATED [PDBeChem:] synonym: "tetramethylazanium" RELATED [IUPAC:] synonym: "trimethylaminomethane" RELATED [ChemIDplus:] xref: Beilstein:1733140 "Beilstein Registry Number" xref: ChemIDplus:51-92-3 "CAS Registry Number" xref: Gmelin:1858 "Gmelin Registry Number" xref: PDBeChem:TMA "PDBeChem" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:46023 name: 1-[(3xi,5S)-5-C-amino-2-deoxy-5-O-phosphono-D-glycero-pentofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:46024 name: trichostatin A alt_id: CHEBI:111501 alt_id: CHEBI:39145 alt_id: CHEBI:46022 def: "A trichostatin that has formula C17H22N2O3." [] synonym: "(2E,4E,6R)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus:] synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTKIYFITIVXBLE-LPBLKGKXDH" RELATED InChIKey [ChEBI:] synonym: "TRICHOSTATIN A" EXACT [PDBeChem:] synonym: "TSA" RELATED [ChemIDplus:] xref: Beilstein:5291761 "Beilstein Registry Number" xref: ChemIDplus:58880-19-6 "CAS Registry Number" xref: PDBeChem:TSN "PDBeChem" is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:39146 ! trichostatin relationship: has_functional_parent CHEBI:39158 ! (R)-trichostatic acid [Term] id: CHEBI:46032 name: benzene-1,3,5-tricarboxylic acid alt_id: CHEBI:226914 alt_id: CHEBI:33058 alt_id: CHEBI:46030 def: "A tricarboxylic acid that has formula C9H6O6." [] synonym: "1,3,5-BENZENETRICARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "1,3,5-tricarboxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "5-carboxyisophthalic acid" RELATED [ChemIDplus:] synonym: "benzene-1,3,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=QMKYBPDZANOJGF-TUSFSZEUCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "trimesic acid" RELATED [ChemIDplus:] synonym: "trimesinic acid" RELATED [NIST Chemistry WebBook:] synonym: "trimesitinic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2053080 "Beilstein Registry Number" xref: ChemIDplus:554-95-0 "CAS Registry Number" xref: Gmelin:51147 "Gmelin Registry Number" xref: NIST Chemistry WebBook:554-95-0 "CAS Registry Number" xref: PDBeChem:TMM "PDBeChem" is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:33061 ! benzene-1,3,5-tricarboxylate(1-) [Term] id: CHEBI:460437 name: 5-\{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H-indole alt_id: CHEBI:42692 is_a: CHEBI:24828 ! indoles is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:46045 name: L-topaquinone residue alt_id: CHEBI:21187 alt_id: CHEBI:46043 synonym: "(S)-2-amino-3-(5-hydroxy-2,5-cyclohexadien-1,4-dion-2-yl)propanoic acid" RELATED [RESID:] synonym: "2',4',5'-topaquinone" RELATED [UniProt:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] synonym: "L-2',4',5'-topaquinone" RELATED [RESID:] synonym: "L-2,4,5-TOPAquinone" RELATED [RESID:] synonym: "topaquinone" RELATED [UniProt:] synonym: "TPQ" RELATED [COMe:] xref: COMe:BIM000264 "COMe" xref: PDBeChem:TPQ "PDBeChem" xref: RESID:AA0147 "RESID" is_a: CHEBI:36079 ! polypeptide-derived cofactor is_a: CHEBI:36141 ! quinone relationship: is_substituent_group_from CHEBI:36076 ! L-topaquinone [Term] id: CHEBI:46050 name: docosane alt_id: CHEBI:30271 alt_id: CHEBI:46049 def: "An alkane that has formula C22H46." [] synonym: "C22H46" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]20-CH3" RELATED [IUPAC:] synonym: "docosane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dokosan" RELATED [ChEBI:] synonym: "InChI=1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HOWGUJZVBDQJKV-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "n-docosane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1702206 "Beilstein Registry Number" xref: ChemIDplus:629-97-0 "CAS Registry Number" xref: NIST Chemistry WebBook:629-97-0 "CAS Registry Number" xref: PDBeChem:TWT "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:46053 name: 2,4,6-trinitrotoluene alt_id: CHEBI:19337 alt_id: CHEBI:46051 def: "A trinitrotoluene that has formula C7H5N3O6." [] synonym: "1-methyl-2,4,6-trinitrobenzene" RELATED [ChemIDplus:] synonym: "2,4,6-TNT" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-trinitrotoluene" EXACT [PDBeChem:] synonym: "2,4,6-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "2-methyl-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-TNT" RELATED [NIST Chemistry WebBook:] synonym: "C7H5N3O6" RELATED FORMULA [ChEBI:] synonym: "Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPSSULHKWOKEEL-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "s-trinitrotoluene" RELATED [ChemIDplus:] synonym: "s-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "sym-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "TNT" RELATED [ChemIDplus:] synonym: "Trinitrotoluen" RELATED [ChEBI:] synonym: "trinitrotoluene" RELATED [NIST Chemistry WebBook:] synonym: "Trinitrotoluol" RELATED [ChEBI:] synonym: "Tritol" RELATED [ChemIDplus:] synonym: "Trotyl" RELATED [ChemIDplus:] xref: Beilstein:1887900 "Beilstein Registry Number" xref: ChemIDplus:118-96-7 "CAS Registry Number" xref: NIST Chemistry WebBook:118-96-7 "CAS Registry Number" xref: PDBeChem:TNL "PDBeChem" is_a: CHEBI:27135 ! trinitrotoluene relationship: has_functional_parent CHEBI:48113 ! 1,3,5-trinitrobenzene [Term] id: CHEBI:46054 name: 2-\{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:46063 name: N-[2-(methylamino)ethyl]-N-[(thymin-1-yl)acetyl]glycine is_a: CHEBI:24373 ! glycine derivative relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:46067 name: O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:46829 ! benzoxadiazole [Term] id: CHEBI:46068 name: N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid alt_id: CHEBI:292560 def: "A pyrrolidinemonocarboxylic acid that has formula C17H20N2O9S." [] synonym: "4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE" RELATED [PDBeChem:] synonym: "C17H20N2O9S" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1/f/h18,20,23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=NDDOUBGQRWFVQM-HKHKCSPNDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC[C@H](NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:TP3 "PDBeChem" is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:46077 name: 4H-1,2,4-triazole alt_id: CHEBI:35548 alt_id: CHEBI:46076 def: "A 1,2,4-triazole that has formula C2H3N3." [] synonym: "1,2,4-TRIAZOLE" RELATED [PDBeChem:] synonym: "4H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "c1nnc[nH]1" RELATED SMILES [ChEBI:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSPMIYGKQJPBQR-TULZNQERCS" RELATED InChIKey [ChEBI:] xref: Beilstein:605619 "Beilstein Registry Number" xref: ChemIDplus:63598-71-0 "CAS Registry Number" xref: Gmelin:323206 "Gmelin Registry Number" xref: NIST Chemistry WebBook:63598-71-0 "CAS Registry Number" xref: PDBeChem:TRI "PDBeChem" is_a: CHEBI:35560 ! 1,2,4-triazole relationship: is_tautomer_of CHEBI:35550 ! 1H-1,2,4-triazole relationship: is_tautomer_of CHEBI:35561 ! 3H-1,2,4-triazole [Term] id: CHEBI:4608 name: dimethyl disulfide def: "An organic disulfide that has formula C2H6S2." [] synonym: "(methyldisulfanyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dithiabutane" RELATED [ChemIDplus:] synonym: "C2H6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSSC" RELATED SMILES [ChEBI:] synonym: "Dimethyl disulfide" EXACT [KEGG COMPOUND:] synonym: "dimethyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "dimethyldisulfide" RELATED [ChemIDplus:] synonym: "InChI=1/C2H6S2/c1-3-4-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WQOXQRCZOLPYPM-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Methyl disulfide" RELATED [KEGG COMPOUND:] xref: Beilstein:1730824 "Beilstein Registry Number" xref: ChemIDplus:624-92-0 "CAS Registry Number" xref: Gmelin:1581 "Gmelin Registry Number" xref: KEGG COMPOUND:624-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C08371 "KEGG COMPOUND" xref: NIST Chemistry WebBook:624-92-0 "CAS Registry Number" is_a: CHEBI:35489 ! organic disulfide [Term] id: CHEBI:46081 name: fluconazole alt_id: CHEBI:113758 alt_id: CHEBI:46079 alt_id: CHEBI:506523 alt_id: CHEBI:5099 def: "A tertiary alcohol that has formula C13H12F2N6O." [] synonym: "2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL" RELATED [PDBeChem:] synonym: "Biozolene" RELATED [ChemIDplus:] synonym: "C13H12F2N6O" RELATED FORMULA [KEGG DRUG:] synonym: "Diflucan" RELATED [ChemIDplus:] synonym: "Elazor" RELATED [ChemIDplus:] synonym: "Fluconazole" EXACT [KEGG DRUG:] synonym: "InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RFHAOTPXVQNOHP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F" RELATED SMILES [ChEBI:] synonym: "Triflucan" RELATED [ChemIDplus:] xref: Beilstein:4269710 "Beilstein Registry Number" xref: ChemIDplus:86386-73-4 "CAS Registry Number" xref: KEGG DRUG:D00322 "KEGG DRUG" xref: PDBeChem:TPF "PDBeChem" is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:35727 ! triazoles is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:38584 ! 1,3-difluorobenzene relationship: has_parent_hydride CHEBI:35550 ! 1H-1,2,4-triazole relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:46087 name: 6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium def: "A cyclic iminium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position." [] synonym: "6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1/fC12H18N3/h14-15H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTCHDHYLQERRE-AUMCPMMPCJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(CNC2=[NH+]CCCC2)cc1" RELATED SMILES [ChEBI:] xref: CiteXplore:10963661 "PubMed citation" xref: PDB:1F3D "PDB" is_a: CHEBI:35286 ! iminium ion relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:46089 name: 5'-O-[(S)-\{[6-(\{[6-(\{6-[(6-carbamoyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl}carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl]carbonyl}amino)hexyl]oxy}(hydroxy)phosphoryl]thymidine is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:48133 ! pyrroloindole [Term] id: CHEBI:46092 name: 2-[(1R)-1-methylpropyl]-1,3-thiazole is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:46097 name: Htris alt_id: CHEBI:37213 alt_id: CHEBI:46096 def: "A triol that has formula C4H12NO3." [] synonym: "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [PDBeChem:] synonym: "[NH3+]C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "C4H12NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/fC4H12NO3/h5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LENZDBCJOHFCAS-VJXFUBFACP" RELATED InChIKey [ChEBI:] xref: Gmelin:1450818 "Gmelin Registry Number" xref: PDBeChem:TRS "PDBeChem" is_a: CHEBI:27136 ! triol relationship: has_role CHEBI:35225 ! buffer relationship: is_conjugate_acid_of CHEBI:9754 ! tris [Term] id: CHEBI:46099 name: traseolide def: "A synthetic musk fragrance and hydrophobic hapten with an indane core." [] synonym: "4-[(2S,3S)-3-isopropyl-1,1,2,6-tetramethyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid" RELATED [ChEBI:] synonym: "4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]butanoic acid" RELATED [PDB:] synonym: "5-(3-carboxy-1-oxo-1-propyl)-1,1,2,6-tetramethyl-3-isopropylindane" RELATED [ChEBI:] synonym: "C20H28O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUTXECPABXNXPU-MEIYNOESDJ" RELATED InChIKey [ChEBI:] synonym: "TRAZEOLIDE" RELATED [PDBeChem:] xref: CiteXplore:10525411 "PubMed citation" xref: PDB:1C12 "PDB" is_a: CHEBI:35950 ! 4-oxo monocarboxylic acid is_a: CHEBI:46940 ! indanes relationship: has_role CHEBI:48318 ! fragrance relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:461155 name: 5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine alt_id: CHEBI:40297 is_a: CHEBI:22339 ! alkyne is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:46117 name: 1H-benzimidazole-2-carboxylic acid alt_id: CHEBI:36637 alt_id: CHEBI:46113 def: "A benzimidazolecarboxylic acid that has formula C8H6N2O2." [] synonym: "1H-benzimidazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RHXSYTACTOMVLJ-FLKJISBTCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:131792 "Beilstein Registry Number" xref: Gmelin:364595 "Gmelin Registry Number" xref: PDBeChem:TRM "PDBeChem" is_a: CHEBI:35688 ! benzimidazolecarboxylic acid [Term] id: CHEBI:461203 name: (4-amino-2-\{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone alt_id: CHEBI:43844 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48588 ! aminopiperidine [Term] id: CHEBI:46122 name: 4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:4613 name: dimethyl telluride def: "An organotellurium compound that has formula C2H6Te." [] synonym: "C2H6Te" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Te]C" RELATED SMILES [ChEBI:] synonym: "dimethyl telluride" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl telluride" EXACT [KEGG COMPOUND:] synonym: "dimethyltellane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyltelluride" RELATED [NIST Chemistry WebBook:] synonym: "dimethyltellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H6Te/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YMUZFVVKDBZHGP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "TeMe2" RELATED [IUPAC:] xref: Beilstein:1696849 "Beilstein Registry Number" xref: ChemIDplus:593-80-6 "CAS Registry Number" xref: Gmelin:1480 "Gmelin Registry Number" xref: KEGG COMPOUND:593-80-6 "CAS Registry Number" xref: KEGG COMPOUND:C02677 "KEGG COMPOUND" xref: NIST Chemistry WebBook:593-80-6 "CAS Registry Number" is_a: CHEBI:36652 ! organotellurium compound [Term] id: CHEBI:46134 name: (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:46140 name: 3,4,5-trimethyl-1,3-thiazole is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:46143 name: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid def: "A UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid that has formula C28H43N5O23P2." [] synonym: "C28H43N5O23P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1/f/h29-32,37,44,47,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJZCATPXPWFLHF-PMNMOOMJDJ" RELATED InChIKey [ChEBI:] synonym: "URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE" RELATED [PDBeChem:] xref: PDBeChem:UAG "PDBeChem" is_a: CHEBI:16970 ! UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid [Term] id: CHEBI:46144 name: (1S)-1-amino-2-(1H-indol-3-yl)ethanol synonym: "InChI=1/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNWJSYYPDDQIQV-JTQLQIEIBV" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] is_a: CHEBI:27162 ! tryptamines [Term] id: CHEBI:46149 name: picric acid alt_id: CHEBI:278804 alt_id: CHEBI:32972 alt_id: CHEBI:46148 def: "A C-nitro compound that has formula C6H3N3O7." [] synonym: "2,4,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-1,3,5-trinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "acide picrique" RELATED [ChemIDplus:] synonym: "C6H3N3O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXNIZHLAWKMVMX-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "PICRIC ACID" EXACT [PDBeChem:] synonym: "Pikrinsaeure" RELATED [ChemIDplus:] xref: Beilstein:423400 "Beilstein Registry Number" xref: ChemIDplus:88-89-1 "CAS Registry Number" xref: Gmelin:5312 "Gmelin Registry Number" xref: NIST Chemistry WebBook:88-89-1 "CAS Registry Number" xref: PDBeChem:TNF "PDBeChem" is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:15882 ! phenol relationship: has_functional_parent CHEBI:48113 ! 1,3,5-trinitrobenzene [Term] id: CHEBI:46151 name: N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid def: "A stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position." [] synonym: "5-(methyl{4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl}amino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(methyl{4-[(E)-2-(4-nitrophenyl)vinyl]phenyl}amino)pentanoic acid" RELATED [ChEBI:] synonym: "C20H22N2O4" RELATED FORMULA [ChEBI:] synonym: "CN(CCCCC(O)=O)c1ccc(cc1)\\C=C\\c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=QLLZAVDYYAQESE-WBSCDCLGDK" RELATED InChIKey [ChEBI:] xref: Beilstein:7102402 "Beilstein Registry Number" xref: CiteXplore:17089439 "PubMed citation" xref: PDB:2G2R "PDB" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:35716 ! C-nitro compound relationship: has_parent_hydride CHEBI:36007 ! trans-stilbene relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:46181 name: N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-D-glucopyranosylamine is_a: CHEBI:24271 ! glucosamines is_a: CHEBI:48911 ! cyclopentathiazole [Term] id: CHEBI:46186 name: 2'-deoxy-2'-fluorouridine 3'-monophosphate is_a: CHEBI:23641 ! deoxyuridine phosphate is_a: CHEBI:36994 ! pyrimidine 2'-deoxyribonucleoside 3'-monophosphate is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:461929 name: 2-thiouridine 5'-phosphate alt_id: CHEBI:45805 is_a: CHEBI:26978 ! thiouridine is_a: CHEBI:27232 ! uridine 5'-phosphate [Term] id: CHEBI:46194 name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(cyclohexylthio)methyl]pyrrolidin-3-ol is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:46777 ! monohydroxypyrrolidine [Term] id: CHEBI:46195 name: paracetamol alt_id: CHEBI:116450 alt_id: CHEBI:2386 alt_id: CHEBI:383982 alt_id: CHEBI:46191 def: "A derivative of phenol which has an acetamido substituent located para to the phenolic -OH group." [] synonym: "4'-hydroxyacetanilide" RELATED [ChemIDplus:] synonym: "4-(Acetylamino)phenol" RELATED [ChemIDplus:] synonym: "4-acetamidophenol" RELATED [NIST Chemistry WebBook:] synonym: "Acenol" RELATED [ChemIDplus:] synonym: "acetaminofen" RELATED [ChemIDplus:] synonym: "Acetaminofen" RELATED [ChemIDplus:] synonym: "Acetaminophen" RELATED [KEGG COMPOUND:] synonym: "acetaminophene" RELATED [ChEBI:] synonym: "APAP" RELATED [DrugBank:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZVAJINKPMORJF-BGGKNDAXCW" RELATED InChIKey [ChEBI:] synonym: "N-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-p-aminophenol" RELATED [ChEBI:] synonym: "p-acetamidophenol" RELATED [NIST Chemistry WebBook:] synonym: "p-acetaminophenol" RELATED [NIST Chemistry WebBook:] synonym: "p-Acetylaminophenol" RELATED [ChemIDplus:] synonym: "p-hydroxyacetanilide" RELATED [NIST Chemistry WebBook:] synonym: "p-hydroxyphenolacetamide" RELATED [NIST Chemistry WebBook:] synonym: "paracetamol" RELATED INN [ChEBI:] synonym: "paracetamol" RELATED INN [KEGG DRUG:] synonym: "paracetamolum" RELATED INN [ChemIDplus:] synonym: "Tylenol" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:2208089 "Beilstein Registry Number" xref: ChemIDplus:103-90-2 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:7602118 "PubMed citation" xref: DrugBank:DB00316 "DrugBank" xref: KEGG COMPOUND:103-90-2 "CAS Registry Number" xref: KEGG COMPOUND:C06804 "KEGG COMPOUND" xref: KEGG DRUG:D00217 "KEGG DRUG" xref: NIST Chemistry WebBook:103-90-2 "CAS Registry Number" xref: PDBeChem:TYL "PDBeChem" is_a: CHEBI:22160 ! acetamides relationship: has_role CHEBI:50629 ! cyclooxygenase 2 inhibitor relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor [Term] id: CHEBI:46205 name: 4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:35284 ! ammonium betaine is_a: CHEBI:48902 ! 1,2-thiazole [Term] id: CHEBI:46217 name: L-alanine residue alt_id: CHEBI:29948 alt_id: CHEBI:40686 alt_id: CHEBI:46213 alt_id: CHEBI:46434 synonym: "-Ala-" RELATED [JCBN:] synonym: "A" RELATED [JCBN:] synonym: "Ala" RELATED [JCBN:] synonym: "ALANINE" RELATED [PDBeChem:] synonym: "C3H5NO" RELATED FORMULA [RESID:] synonym: "L-alanine" RELATED [RESID:] synonym: "L-alanine residue" EXACT [JCBN:] synonym: "L-alanyl" RELATED [ChEBI:] xref: PDBeChem:ALA_LL "PDBeChem" xref: RESID:AA0001 "RESID" is_a: CHEBI:32441 ! alanine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:29949 ! D-alanine residue relationship: is_substituent_group_from CHEBI:16977 ! L-alanine [Term] id: CHEBI:46226 name: (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:46227 name: N-[(4-\{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](2-[(4-phosphonooxybutyl)carbamoylmethylsulfanyl]acetyl)amino}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:4623 name: (carboxymethyl)(dimethyl)sulfonium alt_id: CHEBI:351257 def: "A sulfonium compound that has formula C4H9O2S." [] synonym: "(carboxymethyl)(dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Dimethylsulfonioacetate" RELATED [KEGG COMPOUND:] synonym: "dimethylsulfonioacetic acid" RELATED [UniProt:] synonym: "InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1/fC4H9O2S/h5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBDWGZCVUAZQS-BOGLTBDYCY" RELATED InChIKey [ChEBI:] xref: Beilstein:1758343 "Beilstein Registry Number" xref: KEGG COMPOUND:C03392 "KEGG COMPOUND" is_a: CHEBI:26830 ! sulfonium compound relationship: is_conjugate_acid_of CHEBI:16471 ! (dimethylsulfonio)acetate [Term] id: CHEBI:46230 name: 1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 ! 1,3-thiazolemonocarboxylic acid [Term] id: CHEBI:46232 name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46969 ! benzoxazine [Term] id: CHEBI:46234 name: ubiquinone-1 alt_id: CHEBI:39438 alt_id: CHEBI:46231 def: "A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of a single isoprenoid unit." [] synonym: "2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzo-1,4-quinone" RELATED [PDBeChem:] synonym: "C14H18O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "coenzyme Q1" RELATED [ChemIDplus:] synonym: "coenzyme Q5" RELATED [ChemIDplus:] synonym: "CoQ1" RELATED [ChemIDplus:] synonym: "InChI=1/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOECUQMRSRVZQQ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "ubiquinone Q1" RELATED [ChemIDplus:] synonym: "UBIQUINONE-1" EXACT [PDBeChem:] xref: Beilstein:1883774 "Beilstein Registry Number" xref: ChemIDplus:727-81-1 "CAS Registry Number" xref: CiteXplore:16499885 "PubMed citation" xref: PDBeChem:UQ1 "PDBeChem" is_a: CHEBI:16389 ! ubiquinones [Term] id: CHEBI:46235 name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48443 ! pyrimidinium salt [Term] id: CHEBI:46238 name: U100313 is_a: CHEBI:51455 ! cyclopropenes [Term] id: CHEBI:46240 name: (2Z,10Z,26Z)-ubiquinone def: "A geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation." [] synonym: "2-[(2Z,6E,10Z,14E,18E,22E,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:16637225 "PubMed citation" is_a: CHEBI:16389 ! ubiquinones [Term] id: CHEBI:46242 name: 1-beta-D-ribofuranosylpyridine-2,4(1H,3H)-dione is_a: CHEBI:47896 ! pyridine nucleoside [Term] id: CHEBI:46245 name: ubiquinone-10 alt_id: CHEBI:46241 alt_id: CHEBI:602152 alt_id: CHEBI:9854 def: "A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of 10 isoprenoid units. In the naturally-occurring isomer, all isoprenyl double bonds are in the E- configuration." [] synonym: "2-((all-E)-3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Adelir" RELATED [KEGG DRUG:] synonym: "all-trans-ubiquinone" RELATED [ChEBI:] synonym: "C59H90O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "coenzyme Q10" RELATED [ChemIDplus:] synonym: "InChI=1/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+" RELATED InChI [ChEBI:] synonym: "InChIKey=ACTIUHUUMQJHFO-UPTCCGCDBK" RELATED InChIKey [ChEBI:] synonym: "Q 199" RELATED [ChemIDplus:] synonym: "Ubidecarenone" RELATED [KEGG COMPOUND:] synonym: "ubiquinone" RELATED [ChEBI:] synonym: "ubiquinone 10" RELATED [ChemIDplus:] synonym: "ubiquinone 50" RELATED [ChemIDplus:] synonym: "UBIQUINONE-10" EXACT [PDBeChem:] synonym: "Ubiquinone-10" EXACT [KEGG COMPOUND:] xref: Beilstein:1900141 "Beilstein Registry Number" xref: ChemIDplus:303-98-0 "CAS Registry Number" xref: KEGG COMPOUND:303-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C11378 "KEGG COMPOUND" xref: KEGG DRUG:D01065 "KEGG DRUG" xref: LIPID MAPS:LMPR02010001 "LIPID MAPS instance" xref: PDBeChem:U10 "PDBeChem" is_a: CHEBI:16389 ! ubiquinones relationship: has_role CHEBI:22586 ! antioxidant [Term] id: CHEBI:46252 name: 5,6-diaminopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:46256 name: 4-methyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino}pentanoic acid is_a: CHEBI:25018 ! L-leucine derivative is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36393 ! thiomorpholines [Term] id: CHEBI:46263 name: N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide is_a: CHEBI:26421 ! pyridines is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:46272 name: cyclo-tetravanadate(4-) alt_id: CHEBI:37851 alt_id: CHEBI:46270 def: "A vanadium oxoanion that has formula O12V4." [] synonym: "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" RELATED SMILES [ChEBI:] synonym: "cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "CYCLO-TETRAMETAVANADATE" RELATED [PDBeChem:] synonym: "InChI=1/12O.4V/q;;;;;;;;4*-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ACTPEXQBEHJTBO-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O12V4" RELATED FORMULA [ChEBI:] xref: Gmelin:4584 "Gmelin Registry Number" xref: PDBeChem:V4O "PDBeChem" is_a: CHEBI:30528 ! vanadium oxoanion [Term] id: CHEBI:46274 name: (Z)-octadec-11-enyl acetate def: "An acetate ester that has formula C20H38O2." [] synonym: "(11Z)-octadec-11-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-OCTADEC-11-ENYL ACETATE" EXACT [PDBeChem:] synonym: "11-cis-vaccenyl acetate" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "cVA" RELATED [ChEBI:] synonym: "InChI=1/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=QSZKEDWVAOAFQY-HJWRWDBZBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1912176 "Beilstein Registry Number" xref: PDBeChem:VA "PDBeChem" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:50405 ! (Z)-octadec-11-enol [Term] id: CHEBI:46279 name: (3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl laurate is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:47023 ! alkyltetrahydrofuran [Term] id: CHEBI:4630 name: diosmetin alt_id: CHEBI:245542 def: "A monomethoxyflavone that has formula C16H12O6." [] synonym: "3',5,7-trihydroxy-4'-methoxyflavone" RELATED [ChEBI:] synonym: "5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" RELATED SMILES [ChEBI:] synonym: "Diosmetin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MBNGWHIJMBWFHU-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Luteolin 4'-methyl ether" RELATED [KEGG COMPOUND:] xref: ChemIDplus:520-34-3 "CAS Registry Number" xref: KEGG COMPOUND:520-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C10038 "KEGG COMPOUND" is_a: CHEBI:25401 ! monomethoxyflavone is_a: CHEBI:27116 ! trihydroxyflavone relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:46302 name: 5-amino-6-nitropyrimidine-2,4(1H,3H)-dione is_a: CHEBI:22532 ! aminouracil is_a: CHEBI:48507 ! nitropyrimidine [Term] id: CHEBI:46305 name: 2,5-diphenylfuran-3,4-dicarboxylic acid is_a: CHEBI:24129 ! furans is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:463052 name: N-\{3-[(4-\{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide alt_id: CHEBI:41363 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:46311 name: 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide alt_id: CHEBI:270203 def: "A carboxamidine that has formula C15H13N5." [] synonym: "8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE" EXACT [PDBeChem:] synonym: "C15H13N5" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/f/h16,20H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GRQLDCHTDNYVQI-QNEYAPKNCG" RELATED InChIKey [ChEBI:] synonym: "NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1" RELATED SMILES [ChEBI:] xref: PDBeChem:UI2 "PDBeChem" is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:46312 name: \{(3R,4R)-1-[3-(aminocarbonyl)benzyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate is_a: CHEBI:22702 ! benzamides is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:46777 ! monohydroxypyrrolidine [Term] id: CHEBI:4632 name: diosphenol def: "A cyclic monoterpene ketone that has formula C10H16O2." [] synonym: "2-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxypiperitone" RELATED [ChemIDplus:] synonym: "Barosma camphor" RELATED [NIST Chemistry WebBook:] synonym: "Buccocamphor" RELATED [NIST Chemistry WebBook:] synonym: "Buchu camphor" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1CCC(C)=C(O)C1=O" RELATED SMILES [ChEBI:] synonym: "Diosphenol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSIMLPCPCXVYDD-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:490-03-9 "CAS Registry Number" xref: KEGG COMPOUND:490-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C09854 "KEGG COMPOUND" xref: NIST Chemistry WebBook:490-03-9 "CAS Registry Number" is_a: CHEBI:23446 ! cyclic monoterpene ketone [Term] id: CHEBI:46321 name: 3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-\{[(2,4,6-triisopropylphenyl)sulfonyl]amino}propyl]benzenecarboximidamide is_a: CHEBI:22823 ! beta-alanine derivative is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:46322 name: 2'-deoxyuridine 3'-monophosphate alt_id: CHEBI:29135 alt_id: CHEBI:46318 synonym: "2'-deoxyuridine 3'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-DEOXYURIDINE 3'-MONOPHOSPHATE" EXACT [PDBeChem:] synonym: "C9H13N2O8P1" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h10,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=LXKGKXYIAAKOCT-KGOHLMIXDP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: PDBeChem:UM3 "PDBeChem" relationship: has_functional_parent CHEBI:28895 ! 3'-UMP [Term] id: CHEBI:46324 name: trimethyl phosphate def: "A trialkyl phosphate that has formula C3H9O4P." [] synonym: "C3H9O4P" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WVLBCYQITXONBZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O,O,O-Trimethyl phosphate" RELATED [ChemIDplus:] synonym: "Phosphoric acid, trimethyl ester" RELATED [ChemIDplus:] synonym: "TMP" RELATED [ChemIDplus:] synonym: "TMPA" RELATED [ChemIDplus:] synonym: "TMPO" RELATED [ChemIDplus:] synonym: "Trimethoxyphosphine oxide" RELATED [ChemIDplus:] synonym: "Trimethyl orthophosphate" RELATED [ChemIDplus:] synonym: "trimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIMETHYL PHOSPHATE" EXACT [PDBeChem:] xref: Beilstein:1071731 "Beilstein Registry Number" xref: ChemIDplus:512-56-1 "CAS Registry Number" xref: Gmelin:49926 "Gmelin Registry Number" xref: NIST Chemistry WebBook:512-56-1 "CAS Registry Number" xref: PDBeChem:TZZ "PDBeChem" is_a: CHEBI:37562 ! trialkyl phosphate relationship: has_role CHEBI:24850 ! insect attractant [Term] id: CHEBI:46326 name: N-(morpholin-4-ylcarbonyl)-N-\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:46331 name: ubiquinone-5 alt_id: CHEBI:27183 alt_id: CHEBI:46329 def: "A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of five isoprenoid units." [] synonym: "(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19-pentamethyl-2,6,10,14,18-eicosapentaenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE" RELATED [PDBeChem:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dimethoxy-5-methyl-6-pentaprenyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "C34H50O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "coenzyme Q5" RELATED [ChEBI:] synonym: "coenzyme q5" RELATED [ChEBI:] synonym: "CoQ5" RELATED [ChEBI:] synonym: "InChI=1/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=NYFAQDMDAFCWPU-UVCHAVPFBB" RELATED InChIKey [ChEBI:] synonym: "ubiquinone 25" RELATED [ChEBI:] synonym: "ubiquinone 5" RELATED [ChemIDplus:] xref: Beilstein:2315703 "Beilstein Registry Number" xref: ChemIDplus:4370-61-0 "CAS Registry Number" xref: CiteXplore:2989007 "PubMed citation" xref: CiteXplore:5337718 "PubMed citation" xref: PDBeChem:UQ5 "PDBeChem" is_a: CHEBI:16389 ! ubiquinones [Term] id: CHEBI:46337 name: (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-\{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5H)-one is_a: CHEBI:24129 ! furans is_a: CHEBI:35689 ! tetrazoles is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:46342 name: undecane alt_id: CHEBI:322237 alt_id: CHEBI:32899 alt_id: CHEBI:46341 def: "An alkane that has formula C11H24." [] synonym: "C11H24" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]9-CH3" RELATED [IUPAC:] synonym: "hendecane" RELATED [NIST Chemistry WebBook:] synonym: "Hendekan" RELATED [ChEBI:] synonym: "InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RSJKGSCJYJTIGS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "n-undecane" RELATED [NIST Chemistry WebBook:] synonym: "undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "UNDECANE" EXACT [PDBeChem:] synonym: "Undekan" RELATED [ChEBI:] xref: ChemIDplus:1120-21-4 "CAS Registry Number" xref: ChemIDplus:1697099 "Beilstein Registry Number" xref: Gmelin:142928 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1120-21-4 "CAS Registry Number" xref: PDBeChem:UND "PDBeChem" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:46345 name: 5-fluorouracil alt_id: CHEBI:2054 alt_id: CHEBI:46343 alt_id: CHEBI:465190 alt_id: CHEBI:468538 def: "An organofluorine compound that has formula C4H3FN2O2." [] synonym: "5-fluoropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Fluoropyrimidine-2,4-dione" RELATED [ChemIDplus:] synonym: "5-fluorouracil" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Fluorouracil" EXACT [KEGG COMPOUND:] synonym: "5-FU" RELATED [KEGG COMPOUND:] synonym: "C4H3FN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Fluorouracil" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHASVSINZRGABV-ZDKSUBDRCT" RELATED InChIKey [ChEBI:] xref: Beilstein:127172 "Beilstein Registry Number" xref: ChemIDplus:51-21-8 "CAS Registry Number" xref: KEGG COMPOUND:51-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C07649 "KEGG COMPOUND" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:17568 ! uracil relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent [Term] id: CHEBI:46348 name: 5-aminopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:22532 ! aminouracil [Term] id: CHEBI:463549 name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one alt_id: CHEBI:40138 is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46947 ! N-carbonyldiazepane is_a: CHEBI:46948 ! diazepanone [Term] id: CHEBI:46359 name: [(1R)-1-hydroxy-3-methylbutyl]thiamine diphosphate is_a: CHEBI:29143 ! 3-methyl-1-hydroxybutylthiamine diphosphate [Term] id: CHEBI:463649 name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one alt_id: CHEBI:40338 is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46947 ! N-carbonyldiazepane is_a: CHEBI:46948 ! diazepanone [Term] id: CHEBI:46371 name: uracil-6-ylacetic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:46372 name: ubiquinone-2 def: "A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of two isoprenoid units." [] synonym: "(E)-2-(3,7-dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=SQQWBSBBCSFQGC-JLHYYAGUBB" RELATED InChIKey [ChEBI:] synonym: "ubiquinone 10" RELATED [ChemIDplus:] synonym: "UBIQUINONE-2" EXACT [PDBeChem:] xref: Beilstein:2059805 "Beilstein Registry Number" xref: ChemIDplus:606-06-4 "CAS Registry Number" xref: CiteXplore:13744475 "PubMed citation" xref: CiteXplore:15905035 "PubMed citation" xref: PDBeChem:UQ2 "PDBeChem" is_a: CHEBI:16389 ! ubiquinones [Term] id: CHEBI:463786 name: (2S,3S)-3-\{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine alt_id: CHEBI:39955 synonym: "C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQCDMTZMCHZYGO-FZMZJTMJBV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46809 ! 1,2,4-oxadiazole [Term] id: CHEBI:4638 name: diphenidol alt_id: CHEBI:186466 def: "A tertiary alcohol that has formula C21H27NO." [] synonym: "1,1-diphenyl-4-piperidin-1-ylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha-Diphenyl-1-piperidinebutanol" RELATED [ChemIDplus:] synonym: "C21H27NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "difenidol" RELATED INN [ChemIDplus:] synonym: "difenidol" RELATED INN [WHO MedNet:] synonym: "difenidolum" RELATED INN [WHO MedNet:] synonym: "Diphenidol" EXACT [KEGG COMPOUND:] synonym: "Diphenyl(3-(1-piperidyl)propyl)carbinol" RELATED [ChemIDplus:] synonym: "InChI=1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGAKLTJNUQRZJU-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] xref: Beilstein:265884 "Beilstein Registry Number" xref: ChemIDplus:972-02-1 "CAS Registry Number" xref: DrugBank:DB01231 "DrugBank" xref: KEGG COMPOUND:C06961 "KEGG COMPOUND" xref: KEGG DRUG:D03858 "KEGG DRUG" xref: Patent:GB683950 "Patent" xref: Patent:US2411664 "Patent" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26878 ! tertiary alcohol relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:46398 name: UTP(4-) alt_id: CHEBI:37567 alt_id: CHEBI:46397 def: "An uridine 5'-phosphate that has formula C9H11N2O15P3." [] synonym: "C9H11N2O15P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PGAVKCOVUIYSFO-SCEZKEMEDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "URIDINE 5'-TRIPHOSPHATE" RELATED [PDBeChem:] synonym: "uridine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "utp" RELATED [ChEBI:] xref: Beilstein:5204708 "Beilstein Registry Number" xref: Gmelin:336589 "Gmelin Registry Number" xref: PDBeChem:UTP "PDBeChem" is_a: CHEBI:27232 ! uridine 5'-phosphate relationship: is_conjugate_base_of CHEBI:15713 ! UTP [Term] id: CHEBI:46399 name: 6-amino-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:47975 ! imidazoquinazoline [Term] id: CHEBI:4640 name: diphenylamine alt_id: CHEBI:155991 def: "Aromatic amine containing two phenyl substituents." [] synonym: "(phenylamino)benzene" RELATED [NIST Chemistry WebBook:] synonym: "anilinobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C6H5-NH-C6H5" RELATED [IUPAC:] synonym: "Diphenylamine" EXACT [KEGG COMPOUND:] synonym: "DPA" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMBHHRLKUKUOEG-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "N(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "N,N-diphenylamine" RELATED [ChemIDplus:] synonym: "N-phenylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "N-phenylbenzenamine" RELATED [ChemIDplus:] xref: Beilstein:508755 "Beilstein Registry Number" xref: ChemIDplus:122-39-4 "CAS Registry Number" xref: CiteXplore:6446435 "PubMed citation" xref: Gmelin:67833 "Gmelin Registry Number" xref: KEGG COMPOUND:122-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C11016 "KEGG COMPOUND" xref: NIST Chemistry WebBook:122-39-4 "CAS Registry Number" is_a: CHEBI:32863 ! secondary amine [Term] id: CHEBI:46400 name: (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside is_a: CHEBI:27926 ! beta-D-xyloside is_a: CHEBI:48589 ! piperidone is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:46406 name: 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:46409 name: tetravanadate(6-) alt_id: CHEBI:37854 alt_id: CHEBI:46405 def: "A polyvanadate that has formula O13V4." [] synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/13O.4V/q;;;;;;;6*-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JXIADNYSXBZKBU-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O13V4" RELATED FORMULA [ChEBI:] synonym: "TETRAMETAVANADATE" RELATED [PDBeChem:] synonym: "tetrapolyvanadate" RELATED [ChEBI:] synonym: "tridecaoxidotetravanadate(6-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:334239 "Gmelin Registry Number" xref: PDBeChem:VO3 "PDBeChem" is_a: CHEBI:53340 ! polyvanadate [Term] id: CHEBI:46414 name: N-s-butyl-N-[(2R,3S)-3-(\{[(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl]-4-(hydroxymethyl)benzenesulfonamide alt_id: CHEBI:42890 alt_id: CHEBI:46413 alt_id: CHEBI:519358 def: "An N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits." [] synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl (2S,3R)-3-hydroxy-4-(4-(hydroxymethyl)-N-isobutylphenylsulfonamido)-1-phenylbutan-2-ylcarbamate" RELATED [ChEMBL:] synonym: "(3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE" RELATED [PDBeChem:] synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]propyl}carbamate" RELATED [IUPAC:] synonym: "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1" RELATED SMILES [ChEBI:] synonym: "C29H40N2O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYBDPVQMILRSMK-OOSHRCTGDC" RELATED InChIKey [ChEBI:] xref: PDBeChem:GRL "PDBeChem" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47783 ! cyclopentafuran relationship: has_role CHEBI:35660 ! HIV protease inhibitor [Term] id: CHEBI:46430 name: (-)-alpha-tocopherol def: "An alpha-tocopherol that has formula C29H50O2." [] synonym: "(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVJHHUAWPYXKBD-SYZUXVNWBY" RELATED InChIKey [ChEBI:] synonym: "VITAMIN E" RELATED [PDBeChem:] xref: Beilstein:6574814 "Beilstein Registry Number" xref: DrugBank:DB00163 "DrugBank" xref: PDBeChem:VIT "PDBeChem" is_a: CHEBI:22470 ! alpha-tocopherol relationship: is_enantiomer_of CHEBI:18145 ! (+)-alpha-tocopherol [Term] id: CHEBI:46432 name: beta-D-xylofuranose is_a: CHEBI:28161 ! beta-D-xylose [Term] id: CHEBI:464370 name: (5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide alt_id: CHEBI:44210 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:464371 name: (5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide alt_id: CHEBI:44203 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:46440 name: 6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-gulonic acid is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:46776 ! dihydroxypyrrolidine relationship: has_functional_parent CHEBI:16154 ! L-gulonic acid [Term] id: CHEBI:46442 name: vanadate(3-) alt_id: CHEBI:10617 alt_id: CHEBI:46439 def: "A vanadium oxoanion that has formula O4V." [] synonym: "[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[VO4](3-)" RELATED [MolBase:] synonym: "InChI=1/4O.V/q;3*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=LSGOVYNHVSXFFJ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "O4V" RELATED FORMULA [KEGG COMPOUND:] synonym: "ortho-Vanadate" RELATED [KEGG COMPOUND:] synonym: "orthovanadate" RELATED [ChEBI:] synonym: "tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxovanadate(3-)" RELATED [ChEBI:] synonym: "tetraoxovanadate(V)" RELATED [ChEBI:] synonym: "vanadate" RELATED [ChemIDplus:] synonym: "VANADATE ION" RELATED [PDBeChem:] synonym: "VO4(3-)" RELATED [IUPAC:] xref: ChemIDplus:14333-18-7 "CAS Registry Number" xref: COMe:MOL000160 "COMe" xref: Gmelin:2106 "Gmelin Registry Number" xref: KEGG COMPOUND:14333-18-7 "CAS Registry Number" xref: KEGG COMPOUND:C11627 "KEGG COMPOUND" xref: MolBase:48 "MolBase" xref: PDBeChem:VO4 "PDBeChem" is_a: CHEBI:30528 ! vanadium oxoanion relationship: is_conjugate_base_of CHEBI:35168 ! hydrogenvanadate [Term] id: CHEBI:46444 name: N-[(1S)-3-\{[(benzyloxy)amino]sulfonyl}-1-(2-phenylethyl)propyl]-N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46919 ! N-carbamoylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:464445 name: 3-\{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide alt_id: CHEBI:43326 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46810 ! 1,3,4-oxadiazole [Term] id: CHEBI:46448 name: ubiquinone-7 def: "A compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units." [] synonym: "(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-heptaprenyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-((2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H66O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "coenzyme Q7" RELATED [ChemIDplus:] synonym: "CoQ7" RELATED [ChemIDplus:] synonym: "InChI=1/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=DBESHHFMIFSNRV-RJYQSXAYBI" RELATED InChIKey [ChEBI:] synonym: "ubiquinone 35" RELATED [ChemIDplus:] synonym: "ubiquinone 7" RELATED [ChemIDplus:] synonym: "ubiquinone Q7" RELATED [ChemIDplus:] synonym: "UBIQUINONE-7" EXACT [PDBeChem:] xref: ChemIDplus:2406878 "Beilstein Registry Number" xref: ChemIDplus:303-95-7 "CAS Registry Number" xref: CiteXplore:1088635 "PubMed citation" xref: CiteXplore:4660317 "PubMed citation" xref: CiteXplore:5543662 "PubMed citation" xref: PDBeChem:UQ7 "PDBeChem" is_a: CHEBI:16389 ! ubiquinones [Term] id: CHEBI:46449 name: (SPY-5)-pentaoxotungstate(4-) def: "A pentaoxotungstate(4-) that has formula O5W." [] synonym: "(SPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "TUNGSTATE(VI) ION" RELATED [PDBeChem:] xref: PDBeChem:WO5 "PDBeChem" is_a: CHEBI:46637 ! pentaoxotungstate(4-) [Term] id: CHEBI:46451 name: 5-\{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:46456 name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:48497 ! imidodiphosphate [Term] id: CHEBI:46458 name: (7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid is_a: CHEBI:48895 ! thiazepinemonocarboxylic acid is_a: CHEBI:48896 ! imidazooxazine [Term] id: CHEBI:46459 name: [(2R,3S,5S)-2,3,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate is_a: CHEBI:23634 ! deoxyaldopentose phosphate [Term] id: CHEBI:46470 name: UMP residue alt_id: CHEBI:46347 synonym: "-U-" RELATED [CBN:] synonym: "5'-uridylic acid residue" RELATED [ChEBI:] synonym: "C9H11N2O8P" RELATED FORMULA [ChEBI:] synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] xref: PDBeChem:U25 "PDBeChem" is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:16695 ! UMP [Term] id: CHEBI:46471 name: (3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(1-naphthylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46956 ! thiazolopyridine [Term] id: CHEBI:464747 name: 2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one alt_id: CHEBI:40308 is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:46477 name: methyl vanillate alt_id: CHEBI:545952 alt_id: CHEBI:564001 alt_id: CHEBI:602618 def: "A benzoate ester that has formula C9H10O4." [] synonym: "4-Hydroxy-3-methoxybenzoic acid methyl ester" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BVWTXUYLKBHMOX-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Methyl 3-methoxy-4-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "methyl 4-hydroxy-3-methoxybenzoate" RELATED [PDBeChem:] synonym: "methyl 4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "VANILLATE" RELATED [PDBeChem:] synonym: "Vanillic acid, methyl ester" RELATED [ChemIDplus:] xref: Beilstein:1369113 "Beilstein Registry Number" xref: ChemIDplus:3943-74-6 "CAS Registry Number" xref: PDBeChem:VXX "PDBeChem" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:30816 ! vanillic acid [Term] id: CHEBI:4648 name: hop-22(29)-ene alt_id: CHEBI:544173 synonym: "22(29)-Hopene" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C" RELATED SMILES [ChEBI:] synonym: "A'-neogammacer-22(29)-ene" RELATED [ChemIDplus:] synonym: "C30H50" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diploptene" RELATED [KEGG COMPOUND:] synonym: "Hop-22(29)-ene" EXACT [KEGG COMPOUND:] synonym: "hop-22(29)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHXYJYBYNZMZKX-PYQRSULMBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2419865 "Beilstein Registry Number" xref: ChemIDplus:1615-91-4 "CAS Registry Number" xref: KEGG COMPOUND:1615-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C06310 "KEGG COMPOUND" xref: LIPID MAPS:LMST06000001 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:36482 ! hopane [Term] id: CHEBI:46480 name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)cytosine is_a: CHEBI:29075 ! mononucleotide relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:46486 name: (3R,5R)-5-amino-3-methyl-D-proline def: "An aminopyrrolidine that has formula C6H12N2O2." [] synonym: "(2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(3R,5R)-5-amino-3-methyl-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "C6H12N2O2" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1C[C@H](N)N[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZELPFFKOULVLMW-FCEDPYSCDL" RELATED InChIKey [ChEBI:] xref: PDBeChem:X7O "PDBeChem" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46769 ! aminopyrrolidine [Term] id: CHEBI:46493 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:47975 ! imidazoquinazoline [Term] id: CHEBI:46501 name: N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46853 ! piperazinecarboxamide is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:46502 name: tungstate alt_id: CHEBI:30518 alt_id: CHEBI:404380 alt_id: CHEBI:46497 def: "A tungsten oxoanion that has formula O4W." [] synonym: "[O-][W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "[WO4](2-)" RELATED [MolBase:] synonym: "InChI=1/4O.W/q;;2*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=PBYZMCDFOULPGH-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "O4W" RELATED FORMULA [ChEBI:] synonym: "tetraoxidotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "TUNGSTATE(VI)ION" RELATED [PDBeChem:] synonym: "Wolframat" RELATED [ChEBI:] synonym: "wolframate" RELATED [ChEBI:] xref: ChemIDplus:14311-52-5 "CAS Registry Number" xref: Gmelin:2540 "Gmelin Registry Number" xref: MolBase:529 "MolBase" xref: PDBeChem:WO4 "PDBeChem" is_a: CHEBI:36270 ! tungsten oxoanion relationship: is_conjugate_base_of CHEBI:36271 ! hydrogentungstate [Term] id: CHEBI:46503 name: N(4)-[4-(aminomethyl)benzyl]-2'-deoxycytidine 5'-(dihydrogen phosphate) is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate is_a: CHEBI:37092 ! 2'-deoxycytidine phosphate [Term] id: CHEBI:46505 name: (3R,4R)-piperidine-3,4-diol is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:46506 name: (7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid is_a: CHEBI:48892 ! cyclopentaimidazothiazole is_a: CHEBI:48894 ! thiazepinedicarboxylic acid [Term] id: CHEBI:46508 name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)thymine is_a: CHEBI:29075 ! mononucleotide relationship: has_functional_parent CHEBI:17821 ! thymine [Term] id: CHEBI:46513 name: (2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-5-[(2S)-2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(phenylmethyl)pentanamide is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46853 ! piperazinecarboxamide is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:46515 name: 9-beta-D-xylofuranosyladenine is_a: CHEBI:21731 ! N-glycosyl compound relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:46516 name: (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol is_a: CHEBI:22478 ! amino alcohol is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:465284 name: ganciclovir alt_id: CHEBI:142640 alt_id: CHEBI:248074 alt_id: CHEBI:317964 alt_id: CHEBI:5273 alt_id: CHEBI:657137 def: "Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections." [] synonym: "2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol" RELATED [ChEMBL:] synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one" RELATED [ChEMBL:] synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one" RELATED [ChEMBL:] synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol" RELATED [ChEMBL:] synonym: "2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one" RELATED [ChEMBL:] synonym: "2-amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone" RELATED [ChEMBL:] synonym: "2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine" RELATED [ChemIDplus:] synonym: "9-[(1,3-dihydroxy-2-propoxy)methyl]guanine" RELATED [ChEMBL:] synonym: "C9H13N5O4" RELATED FORMULA [KEGG DRUG:] synonym: "GA2" RELATED [DrugBank:] synonym: "Ganciclovir" EXACT [KEGG COMPOUND:] synonym: "ganciclovir" RELATED INN [KEGG DRUG:] synonym: "ganciclovirum" RELATED [ChemIDplus:] synonym: "gancyclovir" RELATED [ChEMBL:] synonym: "InChI=1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/f/h13H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRSCQMHQWWYFCW-GLQJTRGQCA" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:3654487 "Beilstein Registry Number" xref: ChEMBL:10197958 "PubMed citation" xref: ChEMBL:10377226 "PubMed citation" xref: ChEMBL:10411487 "PubMed citation" xref: ChEMBL:10447945 "PubMed citation" xref: ChEMBL:10560739 "PubMed citation" xref: ChEMBL:10691698 "PubMed citation" xref: ChEMBL:10882370 "PubMed citation" xref: ChEMBL:10882372 "PubMed citation" xref: ChEMBL:10882374 "PubMed citation" xref: ChEMBL:10882375 "PubMed citation" xref: ChEMBL:10888336 "PubMed citation" xref: ChEMBL:10966740 "PubMed citation" xref: ChEMBL:10966745 "PubMed citation" xref: ChEMBL:10999475 "PubMed citation" xref: ChEMBL:11229780 "PubMed citation" xref: ChEMBL:11262090 "PubMed citation" xref: ChEMBL:11412988 "PubMed citation" xref: ChEMBL:11454465 "PubMed citation" xref: ChEMBL:11472207 "PubMed citation" xref: ChEMBL:11495586 "PubMed citation" xref: ChEMBL:11585457 "PubMed citation" xref: ChEMBL:11677126 "PubMed citation" xref: ChEMBL:11708924 "PubMed citation" xref: ChEMBL:11708929 "PubMed citation" xref: ChEMBL:11754587 "PubMed citation" xref: ChEMBL:11814776 "PubMed citation" xref: ChEMBL:11858989 "PubMed citation" xref: ChEMBL:11985471 "PubMed citation" xref: ChEMBL:12408716 "PubMed citation" xref: ChEMBL:12459010 "PubMed citation" xref: ChEMBL:12723951 "PubMed citation" xref: ChEMBL:1310744 "PubMed citation" xref: ChEMBL:1319491 "PubMed citation" xref: ChEMBL:1323678 "PubMed citation" xref: ChEMBL:14521407 "PubMed citation" xref: ChEMBL:14584954 "PubMed citation" xref: ChEMBL:14643328 "PubMed citation" xref: ChEMBL:14643358 "PubMed citation" xref: ChEMBL:14736238 "PubMed citation" xref: ChEMBL:15027877 "PubMed citation" xref: ChEMBL:15081019 "PubMed citation" xref: ChEMBL:15481985 "PubMed citation" xref: ChEMBL:15509173 "PubMed citation" xref: ChEMBL:15509174 "PubMed citation" xref: ChEMBL:15509175 "PubMed citation" xref: ChEMBL:15509176 "PubMed citation" xref: ChEMBL:15615545 "PubMed citation" xref: ChEMBL:15634003 "PubMed citation" xref: ChEMBL:15658858 "PubMed citation" xref: ChEMBL:15658861 "PubMed citation" xref: ChEMBL:15658873 "PubMed citation" xref: ChEMBL:15689173 "PubMed citation" xref: ChEMBL:15745823 "PubMed citation" xref: ChEMBL:15801851 "PubMed citation" xref: ChEMBL:16134946 "PubMed citation" xref: ChEMBL:16392791 "PubMed citation" xref: ChEMBL:16392824 "PubMed citation" xref: ChEMBL:16420056 "PubMed citation" xref: ChEMBL:16480257 "PubMed citation" xref: ChEMBL:1652016 "PubMed citation" xref: ChEMBL:16759112 "PubMed citation" xref: ChEMBL:16814545 "PubMed citation" xref: ChEMBL:17004726 "PubMed citation" xref: ChEMBL:17043128 "PubMed citation" xref: ChEMBL:17092728 "PubMed citation" xref: ChEMBL:17161946 "PubMed citation" xref: ChEMBL:17181158 "PubMed citation" xref: ChEMBL:17181162 "PubMed citation" xref: ChEMBL:17188402 "PubMed citation" xref: ChEMBL:17239594 "PubMed citation" xref: ChEMBL:17298047 "PubMed citation" xref: ChEMBL:17329103 "PubMed citation" xref: ChEMBL:17402726 "PubMed citation" xref: ChEMBL:17434304 "PubMed citation" xref: ChEMBL:17438061 "PubMed citation" xref: ChEMBL:17513108 "PubMed citation" xref: ChEMBL:17518459 "PubMed citation" xref: ChEMBL:17539622 "PubMed citation" xref: ChEMBL:17622128 "PubMed citation" xref: ChEMBL:17672445 "PubMed citation" xref: ChEMBL:17869124 "PubMed citation" xref: ChEMBL:17948980 "PubMed citation" xref: ChEMBL:17960926 "PubMed citation" xref: ChEMBL:18082410 "PubMed citation" xref: ChEMBL:1849998 "PubMed citation" xref: ChEMBL:2157013 "PubMed citation" xref: ChEMBL:2160539 "PubMed citation" xref: ChEMBL:2163453 "PubMed citation" xref: ChEMBL:2163454 "PubMed citation" xref: ChEMBL:2165163 "PubMed citation" xref: ChEMBL:2175356 "PubMed citation" xref: ChEMBL:2329551 "PubMed citation" xref: ChEMBL:2329561 "PubMed citation" xref: ChEMBL:2391689 "PubMed citation" xref: ChEMBL:2500527 "PubMed citation" xref: ChEMBL:2544723 "PubMed citation" xref: ChEMBL:2822928 "PubMed citation" xref: ChEMBL:2826784 "PubMed citation" xref: ChEMBL:2840500 "PubMed citation" xref: ChEMBL:2842505 "PubMed citation" xref: ChEMBL:2846837 "PubMed citation" xref: ChEMBL:2848125 "PubMed citation" xref: ChEMBL:2913300 "PubMed citation" xref: ChEMBL:2989523 "PubMed citation" xref: ChEMBL:2993615 "PubMed citation" xref: ChEMBL:3009811 "PubMed citation" xref: ChEMBL:3016263 "PubMed citation" xref: ChEMBL:3871860 "PubMed citation" xref: ChEMBL:7562929 "PubMed citation" xref: ChEMBL:7562946 "PubMed citation" xref: ChEMBL:7562947 "PubMed citation" xref: ChEMBL:7752205 "PubMed citation" xref: ChEMBL:7877148 "PubMed citation" xref: ChEMBL:7932543 "PubMed citation" xref: ChEMBL:8071942 "PubMed citation" xref: ChEMBL:8176714 "PubMed citation" xref: ChEMBL:8254613 "PubMed citation" xref: ChEMBL:8394933 "PubMed citation" xref: ChEMBL:8632412 "PubMed citation" xref: ChEMBL:8709116 "PubMed citation" xref: ChEMBL:8765514 "PubMed citation" xref: ChEMBL:8784444 "PubMed citation" xref: ChEMBL:8784445 "PubMed citation" xref: ChEMBL:8941388 "PubMed citation" xref: ChEMBL:9046339 "PubMed citation" xref: ChEMBL:9057866 "PubMed citation" xref: ChEMBL:9057867 "PubMed citation" xref: ChEMBL:9057868 "PubMed citation" xref: ChEMBL:9216836 "PubMed citation" xref: ChEMBL:9438017 "PubMed citation" xref: ChEMBL:9548814 "PubMed citation" xref: ChEMBL:9575044 "PubMed citation" xref: ChEMBL:9836613 "PubMed citation" xref: ChEMBL:9836626 "PubMed citation" xref: ChEMBL:9871553 "PubMed citation" xref: ChEMBL:9925738 "PubMed citation" xref: ChEMBL:9934470 "PubMed citation" xref: ChEMBL:9934471 "PubMed citation" xref: ChemIDplus:82410-32-0 "CAS Registry Number" xref: DrugBank:82410-32-0 "CAS Registry Number" xref: DrugBank:DB01004 "DrugBank" xref: KEGG COMPOUND:82410-32-0 "CAS Registry Number" xref: KEGG COMPOUND:C07019 "KEGG COMPOUND" xref: KEGG DRUG:82410-32-0 "CAS Registry Number" xref: KEGG DRUG:D00333 "KEGG DRUG" xref: Patent:US4355032 "Patent" is_a: CHEBI:20702 ! 2-aminopurine is_a: CHEBI:25810 ! oxopurine relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:4653 name: dipyridamole alt_id: CHEBI:186042 def: "A pyrimidopyrimidine that has formula C24H40N8O4." [] synonym: "2,2',2'',2'''-[(4,8-dipiperidin-1-ylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40N8O4" RELATED FORMULA [KEGG DRUG:] synonym: "Cardoxin" RELATED BRAND_NAME [ChEBI:] synonym: "Cleridium 150" RELATED BRAND_NAME [DrugBank:] synonym: "Curantyl" RELATED BRAND_NAME [DrugBank:] synonym: "dipiridamol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Dipyridamine" RELATED [DrugBank:] synonym: "dipyridamole" RELATED INN [ChemIDplus:] synonym: "dipyridamolum" RELATED INN [ChemIDplus:] synonym: "Dipyudamine" RELATED [DrugBank:] synonym: "Dypyridamol" RELATED [DrugBank:] synonym: "InChI=1/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IZEKFCXSFNUWAM-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO" RELATED SMILES [ChEBI:] synonym: "Persantin" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:0068373 "Beilstein Registry Number" xref: ChemIDplus:58-32-2 "CAS Registry Number" xref: DrugBank:DB00975 "DrugBank" xref: KEGG DRUG:D00302 "KEGG DRUG" xref: Patent:GB807826 "Patent" xref: Patent:US3031450 "Patent" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:48514 ! pyrimidopyrimidine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:50444 ! adenosine phosphodiesterase inhibitor relationship: has_role CHEBI:50445 ! adenosine deaminase inhibitor [Term] id: CHEBI:46534 name: 3-fluoro-L-tyrosine alt_id: CHEBI:32769 alt_id: CHEBI:46531 def: "A 3-fluorotyrosine that has formula C9H10FNO3." [] synonym: "(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-fluoro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-FLUOROTYROSINE" RELATED [PDBeChem:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VIIAUOZUUGXERI-ZJHFRXLXDG" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3204802 "Beilstein Registry Number" xref: ChemIDplus:139-26-4 "CAS Registry Number" xref: ChemIDplus:5018195 "Beilstein Registry Number" xref: PDBeChem:YOF "PDBeChem" is_a: CHEBI:32771 ! 3-fluorotyrosine relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:46539 name: [(2R,3S)-3-hydroxypyrrolidin-2-yl]methyl dihydrogen phosphate is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:46777 ! monohydroxypyrrolidine [Term] id: CHEBI:46542 name: 7-\{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:39202 ! imidazopurine [Term] id: CHEBI:46546 name: 2,5-dimethylpyrimidin-4-amine alt_id: CHEBI:45130 alt_id: CHEBI:46544 is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:46548 name: 6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:46549 name: N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46853 ! piperazinecarboxamide is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:46550 name: decaethylene glycol def: "A poly(ethylene glycol) that has formula C20H42O11." [] synonym: "3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL" RELATED [PDBeChem:] synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H42O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DTPCFIHYWYONMD-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "PEG-10" RELATED [ChemIDplus:] synonym: "Polyethylene glycol 500" RELATED [ChemIDplus:] synonym: "Polyoxyethylene (10)" RELATED [ChemIDplus:] xref: Beilstein:1891396 "Beilstein Registry Number" xref: ChemIDplus:5579-66-8 "CAS Registry Number" xref: Gmelin:2117128 "Gmelin Registry Number" xref: PDBeChem:XPE "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:46557 name: zoledronic acid alt_id: CHEBI:183838 def: "An imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position." [] synonym: "(1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid" RELATED [ChemIDplus:] synonym: "(1-hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid" RELATED [ChemIDplus:] synonym: "[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XRASPMIURGNCCH-BZMATWFHCG" RELATED InChIKey [ChEBI:] synonym: "OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Reclast" RELATED BRAND_NAME [DrugBank:] synonym: "ZOL" RELATED [DrugBank:] synonym: "ZOLEDRONIC ACID" EXACT [PDBeChem:] synonym: "zoledronic acid" RELATED INN [ChemIDplus:] xref: Beilstein:9205049 "Beilstein Registry Number" xref: ChemIDplus:118072-93-8 "CAS Registry Number" xref: DrugBank:118072-93-8 "CAS Registry Number" xref: DrugBank:DB00399 "DrugBank" xref: Gmelin:2609374 "Gmelin Registry Number" xref: KEGG DRUG:118072-93-8 "CAS Registry Number" xref: KEGG DRUG:D08689 "KEGG DRUG" xref: Patent:US4939130 "Patent" xref: PDBeChem:ZOL "PDBeChem" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:26069 ! phosphonic acids relationship: has_role CHEBI:50646 ! bone density conservation agent [Term] id: CHEBI:46563 name: 2'-deoxyzebularine 5'-phosphate def: "A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that has formula C9H13N2O7P." [] synonym: "1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)pyrimidin-2(1H)-one" RELATED [IUPAC:] synonym: "C9H13N2O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1/f/h14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=KOQACCDGALTLCX-ZUNAETQODW" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O" RELATED SMILES [ChEBI:] synonym: "ZEBULARINE" RELATED [PDBeChem:] xref: PDBeChem:Z "PDBeChem" is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate relationship: has_functional_parent CHEBI:46938 ! zebularine [Term] id: CHEBI:4657 name: disopyramide alt_id: CHEBI:111143 def: "A pyridine that has formula C21H29N3O." [] synonym: "4-(diisopropylamino)-2-phenyl-2-pyridin-2-ylbutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide" RELATED [ChemIDplus:] synonym: "C21H29N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N(CCC(C(N)=O)(c1ccccc1)c2ccccn2)C(C)C" RELATED SMILES [ChEBI:] synonym: "disopiramida" RELATED INN [ChemIDplus:] synonym: "disopyramide" RELATED INN [ChemIDplus:] synonym: "disopyramidum" RELATED INN [ChemIDplus:] synonym: "gamma-Diisopropylamino-alpha-phenyl-alpha-(2-pyridyl)butyramide" RELATED [ChemIDplus:] synonym: "InChI=1/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/f/h22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UVTNFZQICZKOEM-MRSUPTMICU" RELATED InChIKey [ChEBI:] xref: Beilstein:492056 "Beilstein Registry Number" xref: ChemIDplus:3737-09-5 "CAS Registry Number" xref: DrugBank:DB00280 "DrugBank" xref: KEGG COMPOUND:C06965 "KEGG COMPOUND" xref: KEGG DRUG:D00303 "KEGG DRUG" xref: Patent:BE617730 "Patent" xref: Patent:US3225054 "Patent" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:46570 name: cis-zeatin alt_id: CHEBI:12800 alt_id: CHEBI:46569 def: "A zeatin that has formula C10H13N5O." [] synonym: "(2Z)-2-methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol" RELATED [PDBeChem:] synonym: "(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UZKQTCBAMSWPJD-LROJEWMLDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1217242 "Beilstein Registry Number" xref: PDBeChem:ZEA "PDBeChem" is_a: CHEBI:15333 ! zeatin [Term] id: CHEBI:46573 name: 4'-O-phosphonoadenosin-5'-yl (3R)-4-(\{3-[(2-\{[(3,5-dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate is_a: CHEBI:47784 ! nucleotide conjugate [Term] id: CHEBI:46576 name: (3S)-3-hydroxypiperidin-2-one is_a: CHEBI:48589 ! piperidone is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:4658 name: disopyramide phosphate is_a: CHEBI:37509 ! organoammonium phosphate relationship: has_functional_parent CHEBI:4657 ! disopyramide [Term] id: CHEBI:46581 name: 2-(\{8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:48588 ! aminopiperidine relationship: has_functional_parent CHEBI:27991 ! benzonitrile [Term] id: CHEBI:4659 name: disulfiram alt_id: CHEBI:194571 def: "An organic disulfide that has formula C10H20N2S4." [] synonym: "1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-dithiobis(N,N-diethylthioformamide)" RELATED [ChemIDplus:] synonym: "Antabuse (TN)" RELATED [KEGG DRUG:] synonym: "bis(diethylthiocarbamoyl) disulfide" RELATED [ChemIDplus:] synonym: "C10H20N2S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)C(=S)SSC(=S)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "Disulfiram" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AUZONCFQVSMFAP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N'-tetraethylthiuram disulfide" RELATED [NIST Chemistry WebBook:] synonym: "tetraethylthioperoxydicarbonic diamide" RELATED [ChemIDplus:] synonym: "tetraethylthiuram disulfide" RELATED [ChemIDplus:] synonym: "tetraethylthiuram disulphide" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:97-77-8 "CAS Registry Number" xref: KEGG COMPOUND:97-77-8 "CAS Registry Number" xref: KEGG COMPOUND:C01692 "KEGG COMPOUND" xref: KEGG DRUG:D00131 "KEGG DRUG" xref: NIST Chemistry WebBook:97-77-8 "CAS Registry Number" is_a: CHEBI:35489 ! organic disulfide relationship: has_role CHEBI:35487 ! aldehyde dehydrogenase inhibitor [Term] id: CHEBI:46599 name: (2S)-2-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}propane-1-thiol is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:47908 ! alkanethiol [Term] id: CHEBI:4660 name: 12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) def: "A phorbol ester that has formula C27H38O7." [] synonym: "(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)" RELATED [ChemIDplus:] synonym: "12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C(C)CC)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "C27H38O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Diterpenoid EF-D" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14u,16-,19+,20-,21-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QOSLYAARSBMQOF-HBCIMAMDBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2685829 "Beilstein Registry Number" xref: ChemIDplus:25090-73-7 "CAS Registry Number" xref: KEGG COMPOUND:25090-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C09086 "KEGG COMPOUND" is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:466030 name: 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline alt_id: CHEBI:44804 is_a: CHEBI:38771 ! quinoxalines is_a: CHEBI:46778 ! pyrrolidinoquinazoline [Term] id: CHEBI:46611 name: phosphorothioic O,O,O-acid def: "A phosphorothioic acid that has formula H3O3PS." [] synonym: "H3O3PS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYYWUUFWQRZTIU-UGMYVIKVCS" RELATED InChIKey [ChEBI:] synonym: "OP(O)(O)=S" RELATED SMILES [ChEBI:] synonym: "P(S)(OH)3" RELATED [IUPAC:] synonym: "phosphorothioic O,O,O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosphoric O,O,O-acid" RELATED [IUPAC:] synonym: "trihydroxidosulfidophosphorus" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:184594 "Gmelin Registry Number" is_a: CHEBI:46612 ! phosphorothioic acid relationship: is_tautomer_of CHEBI:46613 ! phosphorothioic O,O,S-acid [Term] id: CHEBI:46612 name: phosphorothioic acid synonym: "H3O3PS" RELATED FORMULA [ChEBI:] synonym: "H3PO3S" RELATED [ChEBI:] synonym: "phosphorothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosphoric acid" RELATED [IUPAC:] is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:46613 name: phosphorothioic O,O,S-acid def: "A phosphorothioic acid that has formula H3O3PS." [] synonym: "dihydroxidooxidosulfanidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3PS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-2,5H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYYWUUFWQRZTIU-GHULBPAFCJ" RELATED InChIKey [ChEBI:] synonym: "monothiophosphoric acid" RELATED [ChemIDplus:] synonym: "OP(O)(S)=O" RELATED SMILES [ChEBI:] synonym: "P(O)(OH)2(SH)" RELATED [IUPAC:] synonym: "phosphorothioic acid" RELATED [ChemIDplus:] synonym: "phosphorothioic O,O,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorothionic acid" RELATED [ChemIDplus:] synonym: "thiophosphoric O,O,S-acid" RELATED [IUPAC:] synonym: "thiophosphoric acid" RELATED [ChemIDplus:] xref: ChemIDplus:13598-51-1 "CAS Registry Number" xref: Gmelin:200581 "Gmelin Registry Number" is_a: CHEBI:46612 ! phosphorothioic acid relationship: is_tautomer_of CHEBI:46611 ! phosphorothioic O,O,O-acid [Term] id: CHEBI:46615 name: adonitoxigenin def: "A 16beta-hydroxy steroid that has formula C23H32O6." [] synonym: "3beta,14,16beta-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O" RELATED SMILES [ChEBI:] synonym: "C23H32O6" RELATED FORMULA [ChemIDplus:] synonym: "Glaucorigenin" RELATED [ChemIDplus:] synonym: "InChI=1/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMQSXGFUSQSPIM-IMLMFIFQBY" RELATED InChIKey [ChEBI:] xref: Beilstein:56480 "Beilstein Registry Number" xref: ChemIDplus:468-17-7 "CAS Registry Number" is_a: CHEBI:17354 ! 16beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid is_a: CHEBI:38149 ! 19-oxo steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:46616 name: dipositronium synonym: "(e(+)e(-))2" RELATED [ChEBI:] synonym: "**" RELATED SMILES [ChEBI:] synonym: "Ps2" RELATED [ChEBI:] is_a: CHEBI:46619 ! positronium molecular entity [Term] id: CHEBI:46617 name: exotic molecular entity is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:46618 name: muonium molecular entity synonym: "muonium molecular entities" RELATED [ChEBI:] synonym: "muonium molecular entity" EXACT [ChEBI:] is_a: CHEBI:46617 ! exotic molecular entity [Term] id: CHEBI:46619 name: positronium molecular entity synonym: "positronium molecular entities" RELATED [ChEBI:] synonym: "positronium molecular entity" EXACT [ChEBI:] is_a: CHEBI:46617 ! exotic molecular entity [Term] id: CHEBI:46620 name: dimuonium synonym: "(mu(+)e(-))2" RELATED [ChEBI:] synonym: "**" RELATED SMILES [ChEBI:] synonym: "dimuonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Mu2" RELATED [IUPAC:] synonym: "Mu2" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 ! muonium molecular entity [Term] id: CHEBI:46621 name: muonic muonium def: "Atom-like pair of particles consisting of a muon and an antimuon." [] synonym: "mu(+)mu(-)" RELATED [IUPAC:] synonym: "muonic muonium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 ! muonium molecular entity [Term] id: CHEBI:46622 name: hydrogen muonium oxide synonym: "[H]O*" RELATED SMILES [ChEBI:] synonym: "HMuO" RELATED [IUPAC:] synonym: "HMuO" RELATED FORMULA [ChEBI:] synonym: "HOMu" RELATED [ChEBI:] synonym: "hydrogen muonium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "MuOH" RELATED [ChEBI:] synonym: "muoniooxidane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 ! muonium molecular entity [Term] id: CHEBI:46623 name: muonium protium oxide synonym: "(1)HMuO" RELATED [IUPAC:] synonym: "(1)HOMu" RELATED [ChEBI:] synonym: "[1H]O*" RELATED SMILES [ChEBI:] synonym: "HMuO" RELATED FORMULA [ChEBI:] synonym: "muonium protium oxide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46622 ! hydrogen muonium oxide [Term] id: CHEBI:46624 name: sodium muonide synonym: "[Na]*" RELATED SMILES [ChEBI:] synonym: "MuNa" RELATED FORMULA [ChEBI:] synonym: "NaMu" RELATED [IUPAC:] synonym: "sodium muonide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 ! muonium molecular entity [Term] id: CHEBI:46625 name: muonium chloride synonym: "Cl*" RELATED SMILES [ChEBI:] synonym: "ClMu" RELATED FORMULA [ChEBI:] synonym: "MuCl" RELATED [IUPAC:] synonym: "muonium chloride" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 ! muonium molecular entity [Term] id: CHEBI:46626 name: muoniomethane synonym: "[H]C([H])([H])*" RELATED SMILES [ChEBI:] synonym: "CH3Mu" RELATED [IUPAC:] synonym: "CH3Mu" RELATED FORMULA [ChEBI:] synonym: "muoniomethane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 ! muonium molecular entity [Term] id: CHEBI:46627 name: hydrogen muonium synonym: "*[H]" RELATED SMILES [ChEBI:] synonym: "HMu" RELATED [IUPAC:] synonym: "HMu" RELATED FORMULA [ChEBI:] synonym: "hydrogen muonium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 ! muonium molecular entity [Term] id: CHEBI:46628 name: muonium protium synonym: "*[1H]" RELATED SMILES [ChEBI:] is_a: CHEBI:46627 ! hydrogen muonium [Term] id: CHEBI:46629 name: oxo group alt_id: CHEBI:29353 alt_id: CHEBI:44607 synonym: "=O" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "oxo" EXACT IUPAC_NAME [IUPAC:] synonym: "OXO GROUP" EXACT [PDBeChem:] xref: PDBeChem:OXO "PDBeChem" is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:15377 ! water [Term] id: CHEBI:46630 name: 2,6-dichloroaniline alt_id: CHEBI:135371 def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "2,6-Dichloranilin" RELATED [ChEBI:] synonym: "2,6-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dichlorobenzenamine" RELATED [NIST Chemistry WebBook:] synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMFXJULNGEPOI-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:775084 "Beilstein Registry Number" xref: ChemIDplus:608-31-1 "CAS Registry Number" xref: Gmelin:201088 "Gmelin Registry Number" xref: NIST Chemistry WebBook:608-31-1 "CAS Registry Number" is_a: CHEBI:23696 ! dichloroaniline [Term] id: CHEBI:46631 name: clonidine synonym: "C9H9Cl2N3" RELATED FORMULA [ChEBI:] synonym: "Catapres-TTS" RELATED BRAND_NAME [IUPHAR:] synonym: "Catarpres-TTS" RELATED BRAND_NAME [IUPHAR:] synonym: "Clonidin" RELATED [ChemIDplus:] synonym: "clonidina" RELATED INN [WHO MedNet:] synonym: "clonidine" RELATED INN [ChemIDplus:] synonym: "clonidine" RELATED INN [WHO MedNet:] synonym: "clonidinum" RELATED INN [ChEBI:] xref: ChemIDplus:4205-90-7 "CAS Registry Number" xref: DrugBank:DB00575 "DrugBank" xref: Patent:US3202660 "Patent" relationship: has_functional_parent CHEBI:46630 ! 2,6-dichloroaniline [Term] id: CHEBI:46632 name: clonidine (amino form) alt_id: CHEBI:127609 def: "A clonidine that has formula C9H9Cl2N3." [] synonym: "2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2)" RELATED [ChemIDplus:] synonym: "2-(2,6-dichloroanilino)-2-imidazoline" RELATED [ChemIDplus:] synonym: "C9H9Cl2N3" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(Cl)c1NC1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJSURZIOUXUGAL-ROUYVKNBCQ" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:883415 "Beilstein Registry Number" xref: ChemIDplus:4205-90-7 "CAS Registry Number" is_a: CHEBI:46631 ! clonidine relationship: is_tautomer_of CHEBI:3757 ! clonidine (imino form) [Term] id: CHEBI:46633 name: carbapenems is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46634 name: carbapenemcarboxylic acid synonym: "carbapenemcarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:46633 ! carbapenems [Term] id: CHEBI:46635 name: 2,4-dichloroaniline alt_id: CHEBI:19347 alt_id: CHEBI:34239 def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "1-amino-2,4-dichlorobenzene" RELATED [UM-BBD:] synonym: "2,4-DCA" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichloranilin" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dichloroaniline" EXACT [KEGG COMPOUND:] synonym: "2,4-dichlorobenzenamine" RELATED [UM-BBD:] synonym: "2,4-dichlorophenylamine" RELATED [NIST Chemistry WebBook:] synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQCMTOWTPBNWDB-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "o,p-dichloroaniline" RELATED [ChemIDplus:] xref: Beilstein:386422 "Beilstein Registry Number" xref: ChemIDplus:554-00-7 "CAS Registry Number" xref: Gmelin:201203 "Gmelin Registry Number" xref: KEGG COMPOUND:554-00-7 "CAS Registry Number" xref: KEGG COMPOUND:C14419 "KEGG COMPOUND" xref: NIST Chemistry WebBook:554-00-7 "CAS Registry Number" xref: UM-BBD:c0765 "UM-BBD compID" is_a: CHEBI:23696 ! dichloroaniline [Term] id: CHEBI:46636 name: 2,3-dichloroaniline def: "A dichloroaniline that has formula C6H5Cl2N." [] synonym: "2,3-Dichloranilin" RELATED [ChEBI:] synonym: "2,3-dichloroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dichlorobenzenamine" RELATED [ChemIDplus:] synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRPSAOUFIJSKOT-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Nc1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:472027 "Beilstein Registry Number" xref: ChemIDplus:608-27-5 "CAS Registry Number" xref: Gmelin:601687 "Gmelin Registry Number" xref: NIST Chemistry WebBook:608-27-5 "CAS Registry Number" is_a: CHEBI:23696 ! dichloroaniline [Term] id: CHEBI:46637 name: pentaoxotungstate(4-) def: "A tungsten oxoanion that has formula O5W." [] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "[WO5](4-)" RELATED [IUPAC:] synonym: "InChI=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxowolframate(4-)" RELATED [ChEBI:] xref: Gmelin:1455060 "Gmelin Registry Number" is_a: CHEBI:36270 ! tungsten oxoanion [Term] id: CHEBI:46638 name: O-sinapoyl-D-glucaric acid synonym: "C17H20O12" RELATED FORMULA [ChEBI:] is_a: CHEBI:16681 ! O-sinapoylglucaric acid [Term] id: CHEBI:46639 name: (TBPY-5)-pentaoxotungstate(4-) def: "A pentaoxotungstate(4-) that has formula O5W." [] synonym: "(TBPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(TBPY-5)-pentaoxotungstate(4-)" EXACT [IUPAC:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O5W" RELATED FORMULA [ChEBI:] xref: Gmelin:325165 "Gmelin Registry Number" is_a: CHEBI:46637 ! pentaoxotungstate(4-) [Term] id: CHEBI:46640 name: diketone def: "A compound that contains two ketone functionalities." [] synonym: "diketones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:46641 name: D-galactosaminic acid def: "A galactosaminic acid that has formula C6H13NO6." [] synonym: "2-amino-2-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-IBOZAKBIDD" RELATED InChIKey [ChEBI:] xref: Beilstein:1726035 "Beilstein Registry Number" is_a: CHEBI:24157 ! galactosaminic acid relationship: is_conjugate_acid_of CHEBI:46642 ! D-galactosaminate [Term] id: CHEBI:46642 name: D-galactosaminate def: "A galactosaminate that has formula C6H12NO6." [] synonym: "2-amino-2-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](N)(C([O-])=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1/fC6H12NO6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFYKDFXCZBTLOO-LDSSZCBODS" RELATED InChIKey [ChEBI:] xref: Beilstein:4906126 "Beilstein Registry Number" is_a: CHEBI:33531 ! galactosaminate relationship: is_conjugate_base_of CHEBI:46641 ! D-galactosaminic acid [Term] id: CHEBI:46643 name: isobutyl nitrite def: "A nitrite ester that has formula C4H9NO2." [] synonym: "2-methylpropyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CON=O" RELATED SMILES [ChEBI:] synonym: "IBN" RELATED [ChemIDplus:] synonym: "InChI=1/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=APNSGVMLAYLYCT-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "isobutyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "Isobutylnitrit" RELATED [ChEBI:] synonym: "nitrous acid, 2-methylpropyl ester" RELATED [NIST Chemistry WebBook:] synonym: "nitrous acid, isobutyl ester" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1699518 "Beilstein Registry Number" xref: ChemIDplus:542-56-3 "CAS Registry Number" xref: Gmelin:164413 "Gmelin Registry Number" xref: NIST Chemistry WebBook:542-56-3 "CAS Registry Number" is_a: CHEBI:46649 ! nitrite esters relationship: has_functional_parent CHEBI:46645 ! isobutanol [Term] id: CHEBI:46644 name: D-altronic acid def: "An altronic acid that has formula C6H12O7." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] synonym: "D-altronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-MMEMIMOLDV" RELATED InChIKey [ChEBI:] xref: Beilstein:1726061 "Beilstein Registry Number" is_a: CHEBI:33532 ! altronic acid relationship: is_conjugate_acid_of CHEBI:17360 ! D-altronate [Term] id: CHEBI:46645 name: isobutanol alt_id: CHEBI:113327 def: "An alkyl alcohol that has formula C4H10O." [] synonym: "1-hydroxymethylpropane" RELATED [ChemIDplus:] synonym: "2-methyl-1-propanol" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropanol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC(C)CO" RELATED SMILES [ChEBI:] synonym: "i-Butanol" RELATED [NIST Chemistry WebBook:] synonym: "i-Butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "IBA" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "iso-butyl alcohol" RELATED [ChemIDplus:] synonym: "iso-C4H9OH" RELATED [NIST Chemistry WebBook:] synonym: "isobutanol" EXACT [ChemIDplus:] synonym: "isobutyl alcohol" RELATED [ChemIDplus:] synonym: "Isobutylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "isopropylcarbinol" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1730878 "Beilstein Registry Number" xref: ChemIDplus:78-83-1 "CAS Registry Number" xref: Gmelin:49282 "Gmelin Registry Number" xref: KEGG COMPOUND:C14710 "KEGG COMPOUND" xref: NIST Chemistry WebBook:78-83-1 "CAS Registry Number" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol relationship: has_parent_hydride CHEBI:30363 ! isobutane [Term] id: CHEBI:46646 name: D-xyluronic acid def: "A xyluronic acid that has formula C5H8O6." [] synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H8O6" RELATED FORMULA [ChEBI:] synonym: "D-xyluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=VQUZNVATTCZTQO-KIKUFUTHDV" RELATED InChIKey [ChEBI:] xref: Beilstein:1725519 "Beilstein Registry Number" is_a: CHEBI:33550 ! xyluronic acid [Term] id: CHEBI:46647 name: myo-inositol 1,3,5-trisphosphate def: "A myo-inositol trisphosphate that has formula C6H15O15P3." [] synonym: "C6H15O15P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-/f/h10-11,13-14,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=RURWIJNHQMXJDV-LOWLZRRODI" RELATED InChIKey [ChEBI:] synonym: "inositol-(1,3,5)-triphosphate" RELATED [ChEBI:] synonym: "Ins(1,3,5)P3" RELATED [ChEBI:] synonym: "myo-inositol 1,3,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7553509 "Beilstein Registry Number" is_a: CHEBI:25450 ! myo-inositol trisphosphate [Term] id: CHEBI:46648 name: nitrite salts is_a: CHEBI:25549 ! nitrites relationship: has_part CHEBI:16301 ! nitrite [Term] id: CHEBI:46649 name: nitrite esters is_a: CHEBI:25549 ! nitrites [Term] id: CHEBI:46650 name: S-(1,2-dichlorovinyl)-L-cysteine synonym: "(2R)-2-amino-3-[(1,2-dichloroethenyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-((1,2-dichlorovinyl)thio)-L-alanine" RELATED [ChemIDplus:] synonym: "[H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJIHCWJOTSJIPQ-PJVXUWSXDA" RELATED InChIKey [ChEBI:] synonym: "S-(1,2-dichloroethenyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(1,2-dichlorovinyl)-L-cysteine" EXACT [ChemIDplus:] xref: Beilstein:6582125 "Beilstein Registry Number" xref: ChemIDplus:627-72-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:17561 ! L-cysteine [Term] id: CHEBI:46651 name: S-(trans-1,2-dichlorovinyl)-L-cysteine def: "A S-(1,2-dichlorovinyl)-L-cysteine that has formula C5H7Cl2NO2S." [] synonym: "(2R)-2-amino-3-{[(E)-1,2-dichloroethenyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1-/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJIHCWJOTSJIPQ-YTPLCFFUDW" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CS\\C(Cl)=C/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-[(E)-1,2-dichloroethenyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(E)-1,2-dichlorovinyl]-L-cysteine" RELATED [IUPAC:] xref: Beilstein:1708593 "Beilstein Registry Number" is_a: CHEBI:46650 ! S-(1,2-dichlorovinyl)-L-cysteine [Term] id: CHEBI:46652 name: para-positronium def: "The singlet state of positronium with electron and positron having antiparallel spins (S=0)." [] synonym: "p-Ps" RELATED [ChEBI:] synonym: "parapositronium" RELATED [ChEBI:] is_a: CHEBI:30224 ! positronium [Term] id: CHEBI:46653 name: ortho-positronium def: "The triplet state of positronium with electron and positron having parallel spins (S=1)." [] synonym: "o-Ps" RELATED [ChEBI:] synonym: "orthopositronium" RELATED [ChEBI:] is_a: CHEBI:30224 ! positronium [Term] id: CHEBI:46654 name: S-(cis-1,2-dichlorovinyl)-L-cysteine def: "A S-(1,2-dichlorovinyl)-L-cysteine that has formula C5H7Cl2NO2S." [] synonym: "(2R)-2-amino-3-{[(Z)-1,2-dichloroethenyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJIHCWJOTSJIPQ-YJSLGPTFDE" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CS\\C(Cl)=C\\Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-[(Z)-1,2-dichloroethenyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(Z)-1,2-dichlorovinyl]-L-cysteine" RELATED [IUPAC:] xref: Beilstein:8544600 "Beilstein Registry Number" is_a: CHEBI:46650 ! S-(1,2-dichlorovinyl)-L-cysteine [Term] id: CHEBI:466545 name: N-\{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide alt_id: CHEBI:45275 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46909 ! pyrimidylpyridine [Term] id: CHEBI:46657 name: perseitol synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXQKEKGBFMQTML-BIVRFLNRBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:46658 ! heptitol [Term] id: CHEBI:46658 name: heptitol synonym: "heptitol" EXACT [ChEBI:] synonym: "heptitols" RELATED [ChEBI:] is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:46659 name: ipratropium bromide def: "An organic bromide salt that has formula C20H30BrNO3." [] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C20H30BrNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;/fC20H30NO3.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLMOSXCXGLMMN-IWJFRPPSDM" RELATED InChIKey [ChEBI:] synonym: "ipratropium bromide" EXACT [ChemIDplus:] synonym: "ipratropium bromide anhydrous" RELATED [ChemIDplus:] xref: Beilstein:10404264 "Beilstein Registry Number" xref: ChemIDplus:22254-24-6 "CAS Registry Number" is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:5956 ! ipratropium [Term] id: CHEBI:46660 name: hydroxypyruvaldehyde def: "A ketoaldotriose that has formula C3H4O3." [] synonym: "2,3-dihydroxyacrolein" RELATED [ChemIDplus:] synonym: "3-hydroxy-2-oxopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C3H4O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JLPAWRLRMTZCSF-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1901779 "Beilstein Registry Number" xref: ChemIDplus:997-10-4 "CAS Registry Number" is_a: CHEBI:27659 ! 2-oxo aldehyde is_a: CHEBI:33923 ! ketoaldotriose [Term] id: CHEBI:466605 name: 4-methyl-3-(\{3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide alt_id: CHEBI:44255 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46909 ! pyrimidylpyridine [Term] id: CHEBI:46661 name: asbestos def: "Fibrous incombustible mineral composed of magnesium and calcium silicates with or without other elements." [] synonym: "Asbest" RELATED [ChemIDplus:] synonym: "asbesto" RELATED [ChEBI:] synonym: "asbestos" EXACT [ChemIDplus:] xref: ChemIDplus:1332-21-4 "CAS Registry Number" is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:46662 name: mineral def: "A mineral is a naturally occurring substance formed through geological processes that has a characteristic chemical composition, a highly ordered atomic structure and specific physical properties." [] synonym: "mineral" EXACT [ChEBI:] synonym: "Minerale" RELATED [ChEBI:] synonym: "minerales" RELATED [ChEBI:] synonym: "minerals" RELATED [ChEBI:] synonym: "mineraux" RELATED [ChEBI:] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:46663 name: silicate mineral synonym: "silicate minerals" RELATED [ChEBI:] synonym: "silicates" RELATED [ChEBI:] synonym: "silicato" RELATED [ChEBI:] synonym: "silicatos" RELATED [ChEBI:] synonym: "Silikat" RELATED [ChEBI:] synonym: "Silikate" RELATED [ChEBI:] synonym: "Silikatminerale" RELATED [ChEBI:] is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46664 name: chrysotile synonym: "Chrysotile" EXACT [ChemIDplus:] synonym: "Chrysotile asbestos" RELATED [ChemIDplus:] synonym: "H8Mg6O18Si4" RELATED FORMULA [ChEBI:] synonym: "Mg3(Si2O5)(OH)4" RELATED [ChEBI:] synonym: "Mg6(Si4O10)(OH)8" RELATED [ChEBI:] synonym: "Serpentine chrysotile" RELATED [ChemIDplus:] xref: ChemIDplus:12001-29-5 "CAS Registry Number" xref: Gmelin:37576 "Gmelin Registry Number" xref: Gmelin:462680 "Gmelin Registry Number" xref: Gmelin:484250 "Gmelin Registry Number" is_a: CHEBI:46680 ! serpentine asbestos [Term] id: CHEBI:46665 name: riebeckite synonym: "Riebeckite" EXACT [ChemIDplus:] synonym: "Riebeckite asbestos" RELATED [ChemIDplus:] xref: ChemIDplus:53799-46-5 "CAS Registry Number" xref: Gmelin:821890 "Gmelin Registry Number" is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:466659 name: 1-O-(alpha-D-galactopyranosyl)-N-hexacosanylphytosphingosine alt_id: CHEBI:40662 def: "A glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen." [] synonym: "(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-hexacosanoyl-2-amino-1,3,4-octadecanetriol" RELATED [ChEBI:] synonym: "alpha-GalCer" RELATED [ChEBI:] synonym: "C50H99NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1/f/h51H" RELATED InChI [ChEBI:] synonym: "InChIKey=VQFKFAKEUMHBLV-JERZDXQHDH" RELATED InChIKey [ChEBI:] synonym: "KRN 7000" RELATED [ChemIDplus:] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7326597 "Beilstein Registry Number" xref: ChemIDplus:158021-47-7 "CAS Registry Number" xref: CiteXplore:16007090 "PubMed citation" xref: CiteXplore:17581592 "PubMed citation" xref: CiteXplore:18586489 "PubMed citation" xref: PDB:1ZT4 "PDB" xref: PDB:2PO6 "PDB" is_a: CHEBI:59389 ! glycophytoceramide relationship: has_functional_parent CHEBI:28061 ! alpha-D-galactose relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:46666 name: crocidolite asbestos synonym: "Blauasbest" RELATED [ChEBI:] synonym: "blue asbestos" RELATED [ChEBI:] synonym: "Crocidolite" RELATED [ChemIDplus:] synonym: "Crocidolite asbestos" EXACT [ChemIDplus:] synonym: "Fe5H2Na2O24Si8" RELATED FORMULA [ChEBI:] synonym: "Fibrous crocidolite asbestos" RELATED [ChemIDplus:] synonym: "Krokydolith" RELATED [ChemIDplus:] synonym: "Krokydolith Asbest" RELATED [ChEBI:] synonym: "Na2Fe(2+)3Fe(3+)2Si8O22(OH)2" RELATED [ChEBI:] synonym: "Na2Fe3Fe2Si8O22(OH)2" RELATED [ChEBI:] synonym: "Na2Fe5Si8O22(OH)2" RELATED [ChEBI:] xref: ChemIDplus:12001-28-4 "CAS Registry Number" xref: Gmelin:1280433 "Gmelin Registry Number" is_a: CHEBI:46665 ! riebeckite is_a: CHEBI:46677 ! amphibole asbestos [Term] id: CHEBI:466667 name: 2-methyl-2-(4-\{[(\{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid alt_id: CHEBI:40305 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48890 ! 1,3-thiazolecarboxamide relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:46667 name: magnesioriebeckite synonym: "Fe2H2Mg3Na2O24Si8" RELATED FORMULA [ChEBI:] synonym: "Magnesioriebeckite" EXACT [ChemIDplus:] synonym: "Na2Fe2Mg3Si8O22(OH)2" RELATED [ChEBI:] synonym: "Na2Mg3Fe(3+)2Si8O22(OH)2" RELATED [ChEBI:] xref: ChemIDplus:61105-31-5 "CAS Registry Number" xref: Gmelin:817113 "Gmelin Registry Number" is_a: CHEBI:46665 ! riebeckite [Term] id: CHEBI:46668 name: amino acid ester synonym: "amino acid ester" EXACT [ChEBI:] synonym: "amino acid esters" RELATED [ChEBI:] is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:466689 name: N-[(4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide alt_id: CHEBI:43863 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:46669 name: L-threosone def: "A ketoaldotetrose that has formula C4H6O4." [] synonym: "(3S)-3,4-dihydroxy-2-oxobutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,4-dihydroxy-2-oxobutyraldehyde" RELATED [ChEBI:] synonym: "[H][C@](O)(CO)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "C4H6O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIWGRQHMGMSMQJ-BYPYZUCNBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:6711649 "Beilstein Registry Number" is_a: CHEBI:33924 ! ketoaldotetrose [Term] id: CHEBI:46670 name: serpentine mineral synonym: "Serpentine" RELATED [ChemIDplus:] synonym: "serpentine mineral" EXACT [ChEBI:] synonym: "serpentine minerals" RELATED [ChEBI:] xref: ChemIDplus:12168-92-2 "CAS Registry Number" is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:46671 name: benzoxathiin synonym: "benzoxathiins" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:466717 name: 4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-\{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide alt_id: CHEBI:43834 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:466718 name: 4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrobenzenesulfonyl]benzamide alt_id: CHEBI:43787 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:46672 name: antigorite is_a: CHEBI:46670 ! serpentine mineral [Term] id: CHEBI:46673 name: D-arabinosone def: "A ketoaldopentose that has formula C5H8O5." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "Arabinosone" RELATED [ChemIDplus:] synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:] synonym: "d-Arabinosone" EXACT [ChemIDplus:] synonym: "D-erythro-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribosone" RELATED [ChEBI:] synonym: "InChI=1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDSAQEDKJUSZPS-UHNVWZDZBK" RELATED InChIKey [ChEBI:] xref: Beilstein:1723810 "Beilstein Registry Number" xref: ChemIDplus:3445-24-7 "CAS Registry Number" is_a: CHEBI:33925 ! ketoaldopentose [Term] id: CHEBI:46674 name: lizardite is_a: CHEBI:46670 ! serpentine mineral [Term] id: CHEBI:46675 name: D-xylosone def: "A ketoaldopentose that has formula C5H8O5." [] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:] synonym: "D-lyxosone" RELATED [ChEBI:] synonym: "D-threo-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDSAQEDKJUSZPS-RFZPGFLSBU" RELATED InChIKey [ChEBI:] synonym: "Threo-pentos-2-ulose" RELATED [ChemIDplus:] xref: Beilstein:1723812 "Beilstein Registry Number" xref: ChemIDplus:26188-06-7 "CAS Registry Number" is_a: CHEBI:33925 ! ketoaldopentose [Term] id: CHEBI:46676 name: tremolite asbestos synonym: "asbestiform tremolite" RELATED [ChEBI:] synonym: "Ca2H2Mg5O24Si8" RELATED FORMULA [ChEBI:] synonym: "Ca2Mg5Si8O22(OH)2" RELATED [ChEBI:] synonym: "Tremolite" RELATED [ChemIDplus:] synonym: "Tremolite asbestos" EXACT [ChemIDplus:] synonym: "Tremolitena" RELATED [ChemIDplus:] xref: ChemIDplus:14567-73-8 "CAS Registry Number" xref: Gmelin:19375 "Gmelin Registry Number" is_a: CHEBI:46677 ! amphibole asbestos [Term] id: CHEBI:46677 name: amphibole asbestos def: "A class of asbestos minerals that includes silicates of magnesium, iron, calcium, and sodium." [] synonym: "amphibole" RELATED [ChemIDplus:] synonym: "amphibole-group minerals" RELATED [ChemIDplus:] synonym: "amphiboles" RELATED [ChemIDplus:] synonym: "anfibol" RELATED [ChEBI:] synonym: "anfiboles" RELATED [ChEBI:] synonym: "Hornblendeasbest" RELATED [ChemIDplus:] xref: ChemIDplus:1318-09-8 "CAS Registry Number" is_a: CHEBI:46661 ! asbestos [Term] id: CHEBI:46678 name: amosite asbestos synonym: "Amosit" RELATED [ChEBI:] synonym: "Amosite" RELATED [ChemIDplus:] synonym: "asbestiform gruenerite" RELATED [ChEBI:] synonym: "brauner Asbest" RELATED [ChEBI:] synonym: "Brown asbestos" RELATED [ChemIDplus:] synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:] synonym: "Grunerite asbestos" RELATED [ChemIDplus:] synonym: "Mysorite" RELATED [ChemIDplus:] xref: ChemIDplus:12172-73-5 "CAS Registry Number" is_a: CHEBI:46677 ! amphibole asbestos is_a: CHEBI:46679 ! gruenerite [Term] id: CHEBI:46679 name: gruenerite synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:] synonym: "Fe7Si8O22(OH)2" RELATED [ChEBI:] synonym: "Gruenerit" RELATED [ChEBI:] synonym: "Grunerite" RELATED [ChemIDplus:] xref: ChemIDplus:14567-61-4 "CAS Registry Number" is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:46680 name: serpentine asbestos synonym: "White asbestos" RELATED [ChemIDplus:] xref: ChemIDplus:132207-32-0 "CAS Registry Number" is_a: CHEBI:46661 ! asbestos is_a: CHEBI:46670 ! serpentine mineral [Term] id: CHEBI:46681 name: anthophyllite synonym: "Anthophyllite" EXACT [ChemIDplus:] synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:] synonym: "Magnesio-anthophyllite" RELATED [ChemIDplus:] synonym: "Mg7Si8O22(OH)2" RELATED [ChEBI:] xref: ChemIDplus:16829-43-9 "CAS Registry Number" xref: Gmelin:1280931 "Gmelin Registry Number" is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:46682 name: anthophyllite asbestos synonym: "Anthophyllite asbestos" EXACT [ChemIDplus:] synonym: "asbestiform anthophyllite" RELATED [ChEBI:] synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:17068-78-9 "CAS Registry Number" is_a: CHEBI:46677 ! amphibole asbestos is_a: CHEBI:46681 ! anthophyllite [Term] id: CHEBI:46683 name: actinolite synonym: "actinolita" RELATED [ChEBI:] synonym: "Actinolite" EXACT [ChemIDplus:] synonym: "Aktinolith" RELATED [ChEBI:] xref: ChemIDplus:12172-67-7 "CAS Registry Number" is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:46684 name: actinolite asbestos synonym: "asbestiform actinolite" RELATED [ChEBI:] is_a: CHEBI:46677 ! amphibole asbestos is_a: CHEBI:46683 ! actinolite [Term] id: CHEBI:46685 name: oxadiazole synonym: "oxadiazoles" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46686 name: azaalkane synonym: "azaalkanes" RELATED [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:46687 name: diazaalkane synonym: "diazaalkanes" RELATED [ChEBI:] is_a: CHEBI:46686 ! azaalkane [Term] id: CHEBI:46688 name: alpha-D-arabinoside alt_id: CHEBI:10229 alt_id: CHEBI:22371 synonym: "alpha-D-Arabinoside" EXACT [KEGG COMPOUND:] synonym: "alpha-D-arabinoside" EXACT [ChEBI:] synonym: "alpha-D-arabinosides" RELATED [ChEBI:] xref: KEGG COMPOUND:C02897 "KEGG COMPOUND" is_a: CHEBI:22601 ! arabinoside [Term] id: CHEBI:46689 name: methyl alpha-D-arabinoside def: "An alpha-D-arabinoside that has formula C6H12O5." [] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBDGHWFPLXXWRD-ZXXMMSQZBV" RELATED InChIKey [ChEBI:] synonym: "methyl alpha-D-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:80724 "Beilstein Registry Number" is_a: CHEBI:46688 ! alpha-D-arabinoside [Term] id: CHEBI:46690 name: reserpic acid alt_id: CHEBI:541406 def: "A yohimban alkaloid that has formula C22H28N2O5." [] synonym: "(3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" RELATED SMILES [ChEBI:] synonym: "C22H28N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVHNBFFHWQQPLL-FBZZRKJTDS" RELATED InChIKey [ChEBI:] synonym: "reserpic acid" EXACT [ChemIDplus:] synonym: "reserpinolic acid" RELATED [ChemIDplus:] xref: Beilstein:98529 "Beilstein Registry Number" xref: ChemIDplus:83-60-3 "CAS Registry Number" is_a: CHEBI:27358 ! yohimban alkaloid [Term] id: CHEBI:46691 name: 2,3-dihydroxy-5-methyl-1,4-benzoquinone def: "A benzoquinone that has formula C7H6O4." [] synonym: "2,3-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O4" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)C(O)=C(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DUPLFIFGNDSGBB-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2254950 "Beilstein Registry Number" is_a: CHEBI:22729 ! benzoquinones relationship: has_functional_parent CHEBI:16509 ! 1,4-benzoquinone [Term] id: CHEBI:46692 name: eritoran tetrasodium def: "A lipid As that has formula C66H126N2O19P2.4Na." [] synonym: "[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C66H126N2O19P2.4Na" RELATED FORMULA [ChEBI:] synonym: "E5564" RELATED [KEGG DRUG:] synonym: "InChI=1/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1/fC66H122N2O19P2.4Na/h67-68H;;;;/q-4;4m" RELATED InChI [ChEBI:] synonym: "InChIKey=FEMINZOAAWPBPP-HZLUIEASDW" RELATED InChIKey [ChEBI:] synonym: "tetrasodium 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11E)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:185954-98-7 "CAS Registry Number" xref: KEGG DRUG:185954-98-7 "CAS Registry Number" xref: KEGG DRUG:D04043 "KEGG DRUG" is_a: CHEBI:25051 ! lipid As is_a: CHEBI:38700 ! organic sodium salt [Term] id: CHEBI:46693 name: (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene def: "A 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene that has formula C18H23F13." [] synonym: "(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMVDGDNGYCDLM-VAWYXSNFBE" RELATED InChIKey [ChEBI:] xref: Beilstein:5310296 "Beilstein Registry Number" is_a: CHEBI:39044 ! 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene relationship: has_parent_hydride CHEBI:46697 ! trans-octadec-7-ene [Term] id: CHEBI:46694 name: (Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene def: "A 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene that has formula C18H23F13." [] synonym: "(7Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMVDGDNGYCDLM-QXMHVHEDBF" RELATED InChIKey [ChEBI:] xref: Beilstein:4825527 "Beilstein Registry Number" is_a: CHEBI:39044 ! 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene relationship: has_parent_hydride CHEBI:46698 ! cis-octadec-7-ene [Term] id: CHEBI:46695 name: fluorohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a fluorine atom." [] synonym: "FKW" RELATED [ChEBI:] synonym: "Fluorkohlenwasserstoffe" RELATED [ChEBI:] synonym: "fluorohydrocarbons" RELATED [ChEBI:] synonym: "HFC" RELATED [ChEBI:] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:46696 name: octadec-7-ene synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37606 ! octadecene [Term] id: CHEBI:46697 name: trans-octadec-7-ene def: "An octadec-7-ene that has formula C18H36." [] synonym: "(7E)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-7-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-octadec-7-ene" RELATED [ChEBI:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=VBDYOHYDAONYJK-FYWRMAATBW" RELATED InChIKey [ChEBI:] synonym: "trans-7-octadecene" RELATED [ChEBI:] xref: Beilstein:1722660 "Beilstein Registry Number" xref: Beilstein:1758522 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7206-23-7 "CAS Registry Number" is_a: CHEBI:46696 ! octadec-7-ene [Term] id: CHEBI:46698 name: cis-octadec-7-ene def: "An octadec-7-ene that has formula C18H36." [] synonym: "(7Z)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-7-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-octadec-7-ene" RELATED [ChEBI:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "cis-7-octadecene" RELATED [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=VBDYOHYDAONYJK-SQFISAMPBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1722659 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7206-35-1 "CAS Registry Number" is_a: CHEBI:46696 ! octadec-7-ene [Term] id: CHEBI:46699 name: pyrazolopyridine synonym: "pyrazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46700 name: benzoxazole def: "Compounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton." [] synonym: "benzoxazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46701 name: pyrrolidinemonocarboxylic acid synonym: "pyrrolidinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:46767 ! pyrrolidinecarboxylic acid [Term] id: CHEBI:46702 name: (-)-geosmin def: "A geosmin that has formula C12H22O." [] synonym: "(4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S-(4alpha,4aalpha,8abeta))-octahydro-4,8a-dimethyl-4a(2H)-naphthol" RELATED [ChemIDplus:] synonym: "C12H22O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC[C@@]2(C)CCCC[C@]12O" RELATED SMILES [ChEBI:] synonym: "Geosmin" RELATED [ChemIDplus:] synonym: "InChI=1/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLPUXFOGCDVKGO-TUAOUCFPBW" RELATED InChIKey [ChEBI:] synonym: "octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol" RELATED [ChemIDplus:] xref: Beilstein:2410491 "Beilstein Registry Number" xref: Beilstein:4656415 "Beilstein Registry Number" xref: ChemIDplus:19700-21-1 "CAS Registry Number" is_a: CHEBI:46703 ! geosmin relationship: is_enantiomer_of CHEBI:46705 ! (+)-geosmin [Term] id: CHEBI:46703 name: geosmin synonym: "C12H22O" RELATED FORMULA [ChEBI:] synonym: "Geosmin" EXACT [ChemIDplus:] synonym: "rel-(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3536356 "Beilstein Registry Number" xref: ChemIDplus:16423-19-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38863 ! trans-decalin [Term] id: CHEBI:46704 name: methyl 6-O-acetyl-beta-D-galactoside def: "A 6-O-acetyl-beta-D-galactoside that has formula C9H16O7." [] synonym: "C9H16O7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBSHTCWJMNLCFN-QMGXLNLGBX" RELATED InChIKey [ChEBI:] synonym: "methyl 6-O-acetyl-beta-D-galactoside" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1428578 "Beilstein Registry Number" is_a: CHEBI:28250 ! 6-O-acetyl-beta-D-galactoside [Term] id: CHEBI:46705 name: (+)-geosmin def: "A geosmin that has formula C12H22O." [] synonym: "(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLPUXFOGCDVKGO-GRYCIOLGBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2204573 "Beilstein Registry Number" xref: Beilstein:4656416 "Beilstein Registry Number" is_a: CHEBI:46703 ! geosmin relationship: is_enantiomer_of CHEBI:46702 ! (-)-geosmin [Term] id: CHEBI:46706 name: methyl 2-deoxy-alpha-D-glucoside def: "A 2-deoxy-alpha-D-glucoside that has formula C7H14O5." [] synonym: "C7H14O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1C[C@@H](O)[C@H](C)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALVCNIYMNWSLKX-LXGUWJNJBV" RELATED InChIKey [ChEBI:] synonym: "methyl 2-deoxy-beta-D-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:80886 "Beilstein Registry Number" is_a: CHEBI:37449 ! 2-deoxy-alpha-D-glucoside [Term] id: CHEBI:46707 name: gypsogenin 3-O-rhamnosylglucosiduronic acid alt_id: CHEBI:24465 alt_id: CHEBI:5581 def: "A rhamnosylglucoside that has formula C42H64O14." [] synonym: "28-hydroxy-23,28-dioxoolean-12-en-3beta-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C42H64O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gypsogenin 3-O-rhamnosylglucuronide" RELATED [KEGG COMPOUND:] synonym: "gypsogenin 3-O-rhamnosylglucuronoside" RELATED [ChEBI:] synonym: "InChI=1/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1/f/h49,51H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLFGQBKWRYLUAQ-ROSFIILNDB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:110064-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C08952 "KEGG COMPOUND" is_a: CHEBI:24302 ! glucosiduronic acid is_a: CHEBI:26548 ! rhamnosylglucoside relationship: has_functional_parent CHEBI:5580 ! gypsogenin [Term] id: CHEBI:46708 name: oct-1-ene def: "An octene that has formula C8H16." [] synonym: "1-C8H16" RELATED [NIST Chemistry WebBook:] synonym: "1-caprylene" RELATED [ChemIDplus:] synonym: "1-octene" RELATED [ChemIDplus:] synonym: "alpha-octene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-octylene" RELATED [NIST Chemistry WebBook:] synonym: "C8H16" RELATED FORMULA [ChEBI:] synonym: "caprylene" RELATED [ChemIDplus:] synonym: "CCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KWKAKUADMBZCLK-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "n-1-octene" RELATED [NIST Chemistry WebBook:] synonym: "oct-1-ene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1734497 "Beilstein Registry Number" xref: ChemIDplus:111-66-0 "CAS Registry Number" xref: Gmelin:2825 "Gmelin Registry Number" xref: NIST Chemistry WebBook:111-66-0 "CAS Registry Number" is_a: CHEBI:46709 ! octene [Term] id: CHEBI:46709 name: octene synonym: "C8H16" RELATED FORMULA [ChEBI:] synonym: "octene" EXACT IUPAC_NAME [IUPAC:] synonym: "Okten" RELATED [ChEBI:] is_a: CHEBI:32878 ! alkene [Term] id: CHEBI:46710 name: positronium(1-) synonym: "[*-]" RELATED SMILES [ChEBI:] synonym: "e(+)e(-)e(-)" RELATED [ChEBI:] synonym: "positronium anion" RELATED [ChEBI:] synonym: "Ps(-)" RELATED [ChEBI:] is_a: CHEBI:46619 ! positronium molecular entity [Term] id: CHEBI:46711 name: positronium hydride synonym: "*[H]" RELATED SMILES [ChEBI:] synonym: "e(+)H(-)" RELATED [ChEBI:] synonym: "HPs" RELATED [ChEBI:] synonym: "PsH" RELATED [ChEBI:] is_a: CHEBI:46619 ! positronium molecular entity [Term] id: CHEBI:46712 name: positronium protide synonym: "(1)HPs" RELATED [ChEBI:] synonym: "*[1H]" RELATED SMILES [ChEBI:] synonym: "p(+)e(-)e(+)e(-)" RELATED [ChEBI:] synonym: "Ps(1)H" RELATED [ChEBI:] is_a: CHEBI:46711 ! positronium hydride [Term] id: CHEBI:46713 name: fluorite synonym: "CaF2" RELATED FORMULA [ChEBI:] synonym: "Fluorit" RELATED [ChEBI:] synonym: "fluorspar" RELATED [ChemIDplus:] synonym: "Flussspat" RELATED [ChEBI:] xref: ChemIDplus:14542-23-5 "CAS Registry Number" xref: Gmelin:11252 "Gmelin Registry Number" is_a: CHEBI:35437 ! calcium difluoride is_a: CHEBI:46714 ! halide mineral [Term] id: CHEBI:46714 name: halide mineral synonym: "halide minerals" RELATED [ChEBI:] synonym: "halides" RELATED [ChEBI:] is_a: CHEBI:33958 ! halide salt is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46715 name: halite synonym: "ClNa" RELATED FORMULA [ChEBI:] synonym: "Halit" RELATED [ChEBI:] synonym: "halite" EXACT [ChemIDplus:] synonym: "Steinsalz" RELATED [ChEBI:] xref: Gmelin:339371 "Gmelin Registry Number" xref: Gmelin:74542 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14762-51-7 "CAS Registry Number" is_a: CHEBI:26710 ! sodium chloride is_a: CHEBI:46714 ! halide mineral [Term] id: CHEBI:46716 name: sulfate mineral synonym: "sulfate minerals" RELATED [ChEBI:] is_a: CHEBI:35175 ! sulfate salt is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46717 name: sulfide mineral synonym: "sulfide minerals" RELATED [ChEBI:] synonym: "sulfides" RELATED [ChEBI:] synonym: "sulphides" RELATED [ChEBI:] is_a: CHEBI:26822 ! sulfide is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46718 name: sulfide salt is_a: CHEBI:26822 ! sulfide [Term] id: CHEBI:46719 name: calcite synonym: "Calcit" RELATED [ChEBI:] synonym: "calcita" RELATED [ChEBI:] synonym: "calcite" EXACT [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] synonym: "Kalzit" RELATED [ChEBI:] xref: ChemIDplus:13397-26-7 "CAS Registry Number" is_a: CHEBI:3311 ! calcium carbonate is_a: CHEBI:46720 ! carbonate mineral [Term] id: CHEBI:46720 name: carbonate mineral synonym: "carbonate minerals" RELATED [ChEBI:] is_a: CHEBI:46662 ! mineral is_a: CHEBI:46721 ! carbonate salt [Term] id: CHEBI:46721 name: carbonate salt synonym: "carbonate salts" RELATED [ChEBI:] is_a: CHEBI:23016 ! carbonates relationship: has_part CHEBI:41609 ! carbonate [Term] id: CHEBI:46722 name: carbonate ester is_a: CHEBI:23016 ! carbonates is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:46723 name: phosphate mineral synonym: "phosphate minerals" RELATED [ChEBI:] is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46724 name: xenotime is_a: CHEBI:46723 ! phosphate mineral [Term] id: CHEBI:46725 name: oxide mineral synonym: "oxide minerals" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46726 name: magnetite synonym: "Fe3O4" RELATED FORMULA [ChEBI:] synonym: "ferumoxytol" RELATED [ChemIDplus:] synonym: "Magneteisen" RELATED [ChEBI:] synonym: "Magneteisenstein" RELATED [ChEBI:] synonym: "Magnetit" RELATED [ChEBI:] synonym: "magnetita" RELATED [ChEBI:] synonym: "magnetite" EXACT [ChEBI:] xref: ChemIDplus:1309-38-2 "CAS Registry Number" xref: Gmelin:9726 "Gmelin Registry Number" is_a: CHEBI:50817 ! iron oxide mineral is_a: CHEBI:50821 ! ferrosoferric oxide [Term] id: CHEBI:46727 name: quartz synonym: "alpha-quartz" RELATED [ChemIDplus:] synonym: "O2Si" RELATED FORMULA [ChEBI:] synonym: "Quartz" EXACT [ChemIDplus:] synonym: "Quarz" RELATED [ChEBI:] synonym: "silicon oxide" RELATED [NIST Chemistry WebBook:] synonym: "Tiefquarz" RELATED [ChEBI:] xref: ChemIDplus:14808-60-7 "CAS Registry Number" xref: NIST Chemistry WebBook:14808-60-7 "CAS Registry Number" is_a: CHEBI:30563 ! silicon dioxide is_a: CHEBI:46725 ! oxide mineral [Term] id: CHEBI:46728 name: chalcedony synonym: "calcedoine" RELATED [ChEBI:] synonym: "Chalcedon" RELATED [ChEBI:] synonym: "Chalcedony" EXACT [ChemIDplus:] synonym: "Chalzedon" RELATED [ChEBI:] synonym: "O2Si" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14639-89-5 "CAS Registry Number" is_a: CHEBI:30563 ! silicon dioxide is_a: CHEBI:46725 ! oxide mineral [Term] id: CHEBI:46729 name: vitreous silica synonym: "amorphous silica" RELATED [ChemIDplus:] synonym: "fused silica" RELATED [NIST Chemistry WebBook:] synonym: "O2Si" RELATED FORMULA [ChEBI:] synonym: "silica glass" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:60676-86-0 "CAS Registry Number" xref: NIST Chemistry WebBook:60676-86-0 "CAS Registry Number" is_a: CHEBI:30563 ! silicon dioxide [Term] id: CHEBI:46730 name: native element mineral synonym: "native element minerals" RELATED [ChEBI:] synonym: "native elements" RELATED [ChEBI:] is_a: CHEBI:33259 ! homoatomic molecular entity is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46731 name: alkyl diphosphate synonym: "alkyl diphosphates" RELATED [ChEBI:] is_a: CHEBI:22324 ! alkyl phosphate [Term] id: CHEBI:46732 name: pyrroloisoindole synonym: "pyrroloisoindoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46733 name: oxabicycloalkane synonym: "oxabicycloalkanes" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46734 name: germacradienol synonym: "2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChemIDplus:] synonym: "C[C@H]1CC\\C=C(C)\\CC[C@H](\\C=C\\1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVZPKUXZGROCDB-IFRRKGDKBT" RELATED InChIKey [ChEBI:] xref: Beilstein:7635945 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36514 ! germacrane [Term] id: CHEBI:46735 name: (S)-oct-1-en-3-ol def: "An oct-1-en-3-ol that has formula C8H16O." [] synonym: "(3S)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSMOENVRRABVKN-MRVPVSSYBU" RELATED InChIKey [ChEBI:] xref: Beilstein:1720731 "Beilstein Registry Number" is_a: CHEBI:34118 ! oct-1-en-3-ol relationship: is_enantiomer_of CHEBI:39932 ! (R)-oct-1-en-3-ol [Term] id: CHEBI:46736 name: trioxidane def: "An inorganic hydroxy compound that has formula H2O3." [] synonym: "[H]OOO[H]" RELATED SMILES [ChEBI:] synonym: "H2O3" RELATED FORMULA [ChEBI:] synonym: "HOOOH" RELATED [IUPAC:] synonym: "InChI=1/H2O3/c1-3-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSPLKZUTYZBBKA-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "trioxidane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:200290 "Gmelin Registry Number" is_a: CHEBI:52625 ! inorganic hydroxy compound [Term] id: CHEBI:46737 name: amido monocarboxylic acid amide synonym: "amido monocarboxylic acid amides" RELATED [ChEBI:] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:46738 name: glycino group alt_id: CHEBI:24376 alt_id: CHEBI:42828 synonym: "(carboxymethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-Gly" RELATED [JCBN:] synonym: "-HN-CH2-COOH" RELATED [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "glycino" RELATED [IUPAC:] xref: PDBeChem:GLY_LEO2 "PDBeChem" is_a: CHEBI:22332 ! alkylamino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_substituent_group_from CHEBI:15428 ! glycine [Term] id: CHEBI:46739 name: (25S)-11alpha,20,26-trihydroxyecdysone def: "A 11alpha-hydroxy steroid that has formula C27H44O9." [] synonym: "(22R,25S)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLDBEDBIBHZKCM-RPVATTIGBP" RELATED InChIKey [ChEBI:] xref: Beilstein:8603187 "Beilstein Registry Number" is_a: CHEBI:19129 ! 11alpha-hydroxy steroid is_a: CHEBI:26118 ! phytoecdysteroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid relationship: has_functional_parent CHEBI:16688 ! ecdysone [Term] id: CHEBI:4674 name: sodium docusate is_a: CHEBI:22318 ! alkanesulfonate is_a: CHEBI:36181 ! succinate ester relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:46740 name: glycyl group alt_id: CHEBI:24411 alt_id: CHEBI:42916 synonym: "aminoacetyl" RELATED [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] synonym: "Gly-" RELATED [JCBN:] synonym: "glycyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N-CH2-CO-" RELATED [IUPAC:] xref: PDBeChem:GLY_LSN3 "PDBeChem" is_a: CHEBI:22487 ! alpha-aminoacyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_substituent_group_from CHEBI:15428 ! glycine [Term] id: CHEBI:46741 name: Nutlin def: "Nutlins (for Nutley inhibitors) are a family of cis-imidazoline analogues. They are MDM2 antagonists and are named after the location (Nutley) in which they were developed." [] synonym: "Nutlin" EXACT [ChEBI:] synonym: "Nutlins" RELATED [ChEBI:] is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:46919 ! N-carbamoylpiperazine relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:46742 name: Nutlin-3 def: "A Nutlin that has formula C30H30Cl2N4O4." [] synonym: "C30H30Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "cis-4-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazin-2-one" RELATED [ChEBI:] synonym: "COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUHCSBCVGXTJM-OQTUMTEQDG" RELATED InChIKey [ChEBI:] synonym: "nutlin 3" RELATED [ChEBI:] synonym: "rel-4-{[(4R,5S)-4,5-bis(4-chlorophenyl)-2-{2-[(propan-2-yl)oxy]-4-methoxyphenyl}-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-2-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10243211 "Beilstein Registry Number" xref: ChemIDplus:548472-68-0 "CAS Registry Number" is_a: CHEBI:46741 ! Nutlin is_a: CHEBI:46846 ! piperazinone [Term] id: CHEBI:46743 name: (1S,2S)-DDT-2,3-dihydrodiol alt_id: CHEBI:10465 alt_id: CHEBI:23280 def: "A DDT-2,3-dihydrodiol that has formula C14H11Cl5O2." [] synonym: "(1S,2S)-3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11Cl5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "cis-2,3-Dihydrodiol DDT" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSABQSGIWIDCHM-LWNNLKQOBN" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06649 "KEGG COMPOUND" xref: UM-BBD:c0419 "UM-BBD compID" is_a: CHEBI:46744 ! DDT-2,3-dihydrodiol [Term] id: CHEBI:46744 name: DDT-2,3-dihydrodiol synonym: "3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11Cl5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSABQSGIWIDCHM-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:46745 ! 2,3-dihydroxy-DDT [Term] id: CHEBI:46745 name: 2,3-dihydroxy-DDT alt_id: CHEBI:19314 alt_id: CHEBI:880 def: "A chlorocatechol that has formula C14H9Cl5O2." [] synonym: "2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxy DDT" RELATED [KEGG COMPOUND:] synonym: "3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9Cl5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCDSWTZUKCXFRE-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06650 "KEGG COMPOUND" xref: UM-BBD:c0420 "UM-BBD compID" is_a: CHEBI:23138 ! chlorocatechol relationship: has_functional_parent CHEBI:16130 ! DDT [Term] id: CHEBI:46746 name: triazolopyridine synonym: "triazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46748 name: rutile synonym: "O2Ti" RELATED FORMULA [ChEBI:] synonym: "rutile" EXACT [ChemIDplus:] synonym: "rutile titanium dioxide" RELATED [ChemIDplus:] synonym: "sagenite" RELATED [ChemIDplus:] synonym: "titanium dioxide (rutile type)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1317-80-2 "CAS Registry Number" xref: Gmelin:19206 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1317-80-2 "CAS Registry Number" is_a: CHEBI:32234 ! titanium dioxide [Term] id: CHEBI:46749 name: L-3-aminosuccinimide alt_id: CHEBI:21249 alt_id: CHEBI:45787 is_a: CHEBI:22661 ! aspartic acid derivative relationship: has_functional_parent CHEBI:9307 ! succinimide [Term] id: CHEBI:46750 name: hygrine alt_id: CHEBI:18717 alt_id: CHEBI:5820 def: "A pyrrolidine alkaloid that has formula C8H15NO." [] synonym: "(+)-Hygrine" RELATED [KEGG COMPOUND:] synonym: "(R)-1-(1-methyl-2-pyrrolidinyl)-2-propanone" RELATED [NIST Chemistry WebBook:] synonym: "(R)-hygrine" RELATED [ChEBI:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@@H]1CC(C)=O" RELATED SMILES [ChEBI:] synonym: "Hygrine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADKXZIOQKHHDNQ-MRVPVSSYBT" RELATED InChIKey [ChEBI:] xref: Beilstein:80977 "Beilstein Registry Number" xref: KEGG COMPOUND:496-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C06179 "KEGG COMPOUND" is_a: CHEBI:26456 ! pyrrolidine alkaloid is_a: CHEBI:46775 ! N-alkylpyrrolidine relationship: is_enantiomer_of CHEBI:92 ! (-)-hygrine [Term] id: CHEBI:46751 name: quinolizidine def: "A member of the quinolizidines that has formula C9H17N." [] synonym: "C1CCN2CCCCC2C1" RELATED SMILES [ChEBI:] synonym: "C9H17N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LJPZHJUSICYOIX-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "norlupinane" RELATED [ChemIDplus:] synonym: "octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:103875 "Beilstein Registry Number" xref: ChemIDplus:493-10-7 "CAS Registry Number" is_a: CHEBI:26516 ! quinolizidines [Term] id: CHEBI:46752 name: 4-methylquinolizidine def: "A quinolizidine that has formula C10H19N." [] synonym: "4-methyloctahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC2CCCCN12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NVAZQVKYKZTHQP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:104939 "Beilstein Registry Number" is_a: CHEBI:26516 ! quinolizidines [Term] id: CHEBI:46753 name: (E)-bis(perfluorobutyl)ethene def: "A bis(perfluorobutyl)ethene that has formula C10H2F18." [] synonym: "(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(\\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "C10H2F18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=FSOCDJTVKIHJDC-OWOJBTEDBA" RELATED InChIKey [ChEBI:] xref: Beilstein:4591242 "Beilstein Registry Number" is_a: CHEBI:38810 ! bis(perfluorobutyl)ethene [Term] id: CHEBI:46754 name: hidden amide def: "Compounds in which an acyclic carbonyl group is bonded to one or two nitrogen atoms of a ring or ring system." [] synonym: "hidden amides" RELATED [ChEBI:] is_a: CHEBI:36589 ! acyclic pseudoketone is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:46755 name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate def: "A HEPES that has formula C8H18N2O4S." [] synonym: "2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKMHFZQWWAIEOD-BGGKNDAXCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:46756 ! HEPES relationship: is_conjugate_acid_of CHEBI:46757 ! 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate relationship: is_tautomer_of CHEBI:42334 ! 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid [Term] id: CHEBI:46756 name: HEPES is_a: CHEBI:46851 ! N-(2-hydroxyethyl)piperazine is_a: CHEBI:46852 ! N-(sulfoalkyl)piperazine relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:46757 name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate def: "A HEPES that has formula C8H17N2O4S." [] synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17N2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p-1/fC8H17N2O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKMHFZQWWAIEOD-OABZVBEUCG" RELATED InChIKey [ChEBI:] synonym: "OCCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:46756 ! HEPES relationship: is_conjugate_base_of CHEBI:42334 ! 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid relationship: is_conjugate_base_of CHEBI:46755 ! 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate [Term] id: CHEBI:46758 name: sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate def: "A N-(sulfoalkyl)piperazine that has formula C8H17N2NaO4S." [] synonym: "4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, monosodium salt" RELATED [ChemIDplus:] synonym: "[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C8H17N2NaO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1/fC8H17N2O4S.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=RDZTWEVXRGYCFV-UJDCCMCBCD" RELATED InChIKey [ChEBI:] synonym: "sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate" RELATED [ChemIDplus:] xref: ChemIDplus:75277-39-3 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:46851 ! N-(2-hydroxyethyl)piperazine is_a: CHEBI:46852 ! N-(sulfoalkyl)piperazine relationship: has_part CHEBI:46757 ! 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate [Term] id: CHEBI:46759 name: N-tris(hydroxymethyl)methylammonioacetate def: "A tricine that has formula C6H13NO5." [] synonym: "[H][N+]([H])(CC([O-])=O)C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEQKRHFRPICQDD-QDQILVOLCC" RELATED InChIKey [ChEBI:] synonym: "{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}acetate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46760 ! tricine relationship: is_tautomer_of CHEBI:39063 ! N-tris(hydroxymethyl)methylglycine [Term] id: CHEBI:4676 name: dodecanedioic acid def: "An alpha,omega-dicarboxylic acid that has formula C12H22O4." [] synonym: "1,10-decanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "1,10-dicarboxydecane" RELATED [ChemIDplus:] synonym: "1,12-dodecanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "decamethylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dodecanedioic acid" EXACT [KEGG COMPOUND:] synonym: "dodecanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVIDDXQYHWJXFK-YENFCIRVCW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1782580 "Beilstein Registry Number" xref: ChemIDplus:693-23-2 "CAS Registry Number" xref: Gmelin:261693 "Gmelin Registry Number" xref: KEGG COMPOUND:693-23-2 "CAS Registry Number" xref: KEGG COMPOUND:C02678 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170009 "LIPID MAPS instance" xref: NIST Chemistry WebBook:693-23-2 "CAS Registry Number" is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid [Term] id: CHEBI:46760 name: tricine is_a: CHEBI:24373 ! glycine derivative relationship: has_role CHEBI:39011 ! Good's buffer substance [Term] id: CHEBI:46761 name: dipeptide alt_id: CHEBI:23835 alt_id: CHEBI:4634 def: "Any molecule that contains two amino-acid residues connected by peptide linkages." [] synonym: "C4H6N2O3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dipeptid" RELATED [ChEBI:] synonym: "Dipeptide" EXACT [KEGG COMPOUND:] synonym: "dipeptides" RELATED [ChEBI:] xref: KEGG COMPOUND:C00107 "KEGG COMPOUND" is_a: CHEBI:25676 ! oligopeptide [Term] id: CHEBI:46762 name: (E,E,E)-geranylgeraniol alt_id: CHEBI:18633 alt_id: CHEBI:5334 alt_id: CHEBI:605954 def: "A geranylgeraniol that has formula C20H34O." [] synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "Geranylgeraniol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=OJISWRZIEWCUBN-QIRCYJPOBA" RELATED InChIKey [ChEBI:] xref: Beilstein:1913779 "Beilstein Registry Number" xref: KEGG COMPOUND:24034-73-9 "CAS Registry Number" xref: KEGG COMPOUND:C09094 "KEGG COMPOUND" is_a: CHEBI:24229 ! geranylgeraniol [Term] id: CHEBI:46763 name: tat-BP def: "A N-acetyl-beta-D-glycosaminyl glycopeptide that has formula C37H59N7O20." [] synonym: "[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](NC(C)=O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C37H59N7O20" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1/f/h39-44,54,56,58H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPFMKPIBAIPLHT-AAOXQRJCDV" RELATED InChIKey [ChEBI:] synonym: "N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-1,6-anhydro-beta-muramoyl)-L-alanyl-D-gamma-glutamyl-(6R)-6-carboxy-L-lysyl-D-alanine" RELATED [ChemIDplus:] synonym: "N-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoyl]-L-alanyl-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]carbamoyl}pentyl]-D-glutamine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:94102-64-4 "CAS Registry Number" is_a: CHEBI:21595 ! N-acetyl-beta-D-glycosaminyl glycopeptide [Term] id: CHEBI:46764 name: 1beta-methylcarbapenem def: "A carbapenem that has formula C7H9NO." [] synonym: "(4S,5S)-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:] synonym: "1beta-methyl-2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(=O)N1C=C[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "C7H9NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YKMONJZIUAOVEM-WDSKDSINBP" RELATED InChIKey [ChEBI:] is_a: CHEBI:46633 ! carbapenems relationship: has_functional_parent CHEBI:46765 ! carbapenem [Term] id: CHEBI:46765 name: carbapenem def: "A member of the carbapenems that has formula C6H7NO." [] synonym: "(5R)-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:] synonym: "2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC=CN1C(=O)C2" RELATED SMILES [ChEBI:] synonym: "C6H7NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZBQHRLRFGPBSL-RXMQYKEDBP" RELATED InChIKey [ChEBI:] is_a: CHEBI:46633 ! carbapenems [Term] id: CHEBI:46766 name: N-acylpyrrolidine synonym: "N-acylpyrrolidines" RELATED [ChEBI:] is_a: CHEBI:38260 ! pyrrolidines is_a: CHEBI:46754 ! hidden amide [Term] id: CHEBI:46767 name: pyrrolidinecarboxylic acid synonym: "pyrrolidinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46768 name: fluoropyrrolidine synonym: "fluoropyrrolidines" RELATED [ChEBI:] is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46769 name: aminopyrrolidine synonym: "aminopyrrolidines" RELATED [ChEBI:] is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46770 name: pyrrolidinecarboxamide synonym: "pyrrolidinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46771 name: pyrrolopyridine synonym: "pyrrolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46772 name: pyrrolidine N-oxide synonym: "pyrrolidine N-oxides" RELATED [ChEBI:] is_a: CHEBI:35580 ! N-oxide is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46773 name: hydroxypyrrolidine synonym: "hydroxypyrrolidines" RELATED [ChEBI:] is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46774 name: polyether is_a: CHEBI:25698 ! ether [Term] id: CHEBI:46775 name: N-alkylpyrrolidine synonym: "N-alkylpyrrolidines" RELATED [ChEBI:] is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46776 name: dihydroxypyrrolidine synonym: "dihydroxypyrrolidines" RELATED [ChEBI:] is_a: CHEBI:46773 ! hydroxypyrrolidine [Term] id: CHEBI:46777 name: monohydroxypyrrolidine synonym: "monohydroxypyrrolidines" RELATED [ChEBI:] is_a: CHEBI:46773 ! hydroxypyrrolidine [Term] id: CHEBI:46778 name: pyrrolidinoquinazoline synonym: "pyrrolidinoquinazolines" RELATED [ChEBI:] is_a: CHEBI:38260 ! pyrrolidines is_a: CHEBI:38530 ! quinazolines [Term] id: CHEBI:46779 name: pyrrolidinecarbaldehyde synonym: "pyrrolidinecarbaldehydes" RELATED [ChEBI:] is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46781 name: pyrrolidinehydroxamic acid synonym: "pyrrolidinehydroxamic acids" RELATED [ChEBI:] is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46782 name: pyrrolidinesulfonic acid synonym: "pyrrolidinesulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46783 name: pyrrolidinecarbohydrazide synonym: "pyrrolidinecarbohydrazides" RELATED [ChEBI:] is_a: CHEBI:35363 ! carbohydrazide is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46784 name: diglyme def: "A polyether that has formula C6H14O3." [] synonym: "1-methoxy-2-(2-methoxyethoxy)ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-oxybis(1-methoxyethane)" RELATED [ChEBI:] synonym: "2,2'-oxybis[1-(methyloxy)ethane]" RELATED [ChEBI:] synonym: "2,5,8-trioxanonane" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-methoxyethyl) ether" RELATED [ChemIDplus:] synonym: "C6H14O3" RELATED FORMULA [ChEBI:] synonym: "CH3-O-CH2-CH2-O-CH2-CH2-O-CH3" RELATED [IUPAC:] synonym: "COCCOCCOC" RELATED SMILES [ChEBI:] synonym: "di(2-methoxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "diethylene glycol dimethyl ether" RELATED [ChemIDplus:] synonym: "Diglyme" EXACT [ChemIDplus:] synonym: "InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SBZXBUIDTXKZTM-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:111-96-6 "CAS Registry Number" xref: ChemIDplus:1736101 "Beilstein Registry Number" xref: Gmelin:26843 "Gmelin Registry Number" xref: NIST Chemistry WebBook:111-96-6 "CAS Registry Number" is_a: CHEBI:46774 ! polyether [Term] id: CHEBI:46785 name: tetraglyme def: "A polyether that has formula C10H22O5." [] synonym: "2,5,8,11,14-pentaoxapentadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[2-(2-methoxyethoxy)ethyl] ether" RELATED [NIST Chemistry WebBook:] synonym: "C10H22O5" RELATED FORMULA [ChEBI:] synonym: "CH3O[CH2CH2O]4CH3" RELATED [NIST Chemistry WebBook:] synonym: "COCCOCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "dimethoxytetraethylene glycol" RELATED [ChemIDplus:] synonym: "Glyme 5" RELATED [ChemIDplus:] synonym: "InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUHZGEOKBKGPSW-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "tetraethylene glycol dimethyl ether" RELATED [ChemIDplus:] synonym: "Tetraglyme" EXACT [ChemIDplus:] xref: ChemIDplus:143-24-8 "CAS Registry Number" xref: ChemIDplus:1760005 "Beilstein Registry Number" xref: Gmelin:103293 "Gmelin Registry Number" xref: NIST Chemistry WebBook:143-24-8 "CAS Registry Number" is_a: CHEBI:46774 ! polyether [Term] id: CHEBI:46786 name: diether def: "Organic compounds having two ether functional groups." [] synonym: "diether" EXACT [ChEBI:] synonym: "diethers" RELATED [ChEBI:] is_a: CHEBI:25698 ! ether [Term] id: CHEBI:46787 name: solvent def: "A liquid that can dissolve other substances (solutes) without any change in their chemical composition." [] synonym: "Loesungsmittel" RELATED [ChEBI:] synonym: "solvant" RELATED [ChEBI:] synonym: "solvents" RELATED [ChEBI:] is_a: CHEBI:33232 ! application is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:46788 name: 2-ethoxyethanol alt_id: CHEBI:291624 alt_id: CHEBI:34272 alt_id: CHEBI:42340 def: "A hydroxyether that has formula C4H10O2." [] synonym: "2-ethoxyethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Ethoxyethanol" EXACT [KEGG COMPOUND:] synonym: "2-ETHOXYETHANOL" EXACT [PDBeChem:] synonym: "2-ethoxyethyl alcohol" RELATED [ChemIDplus:] synonym: "2EE" RELATED [NIST Chemistry WebBook:] synonym: "beta-ethoxyethanol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCCO" RELATED SMILES [ChEBI:] synonym: "Cellosolve" RELATED [ChemIDplus:] synonym: "ethylene glycol ethyl ether" RELATED [ChemIDplus:] synonym: "ethylene glycol monoethyl ether" RELATED [ChemIDplus:] synonym: "HOCH2CH2OC2H5" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Oxitol" RELATED [ChemIDplus:] xref: Beilstein:1098271 "Beilstein Registry Number" xref: ChemIDplus:110-80-5 "CAS Registry Number" xref: Gmelin:82142 "Gmelin Registry Number" xref: KEGG COMPOUND:110-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C14687 "KEGG COMPOUND" xref: NIST Chemistry WebBook:110-80-5 "CAS Registry Number" xref: PDBeChem:ETX "PDBeChem" is_a: CHEBI:46789 ! hydroxyether relationship: has_role CHEBI:48356 ! protic solvent [Term] id: CHEBI:46789 name: hydroxyether is_a: CHEBI:25698 ! ether is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:46790 name: 2-methoxyethanol alt_id: CHEBI:19677 alt_id: CHEBI:44217 alt_id: CHEBI:615029 def: "A hydroxyether that has formula C3H8O2." [] synonym: "1-hydroxy-2-methoxyethane" RELATED [ChemIDplus:] synonym: "2-hydroxyethyl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-1-ethanol" RELATED [ChemIDplus:] synonym: "2-methoxyethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-METHOXYETHANOL" EXACT [PDBeChem:] synonym: "3-oxa-1-butanol" RELATED [ChemIDplus:] synonym: "beta-methoxyethanol" RELATED [NIST Chemistry WebBook:] synonym: "C3H8O2" RELATED FORMULA [ChEBI:] synonym: "COCCO" RELATED SMILES [ChEBI:] synonym: "HOCH2CH2OCH3" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XNWFRZJHXBZDAG-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Methyl cellosolve" RELATED [ChemIDplus:] synonym: "methyl oxitol" RELATED [ChemIDplus:] synonym: "monomethyl ethylene glycol ether" RELATED [ChemIDplus:] xref: ChemIDplus:109-86-4 "CAS Registry Number" xref: ChemIDplus:1731074 "Beilstein Registry Number" xref: Gmelin:81877 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-86-4 "CAS Registry Number" xref: PDBeChem:MXE "PDBeChem" is_a: CHEBI:46789 ! hydroxyether relationship: has_role CHEBI:48356 ! protic solvent [Term] id: CHEBI:46791 name: methoxymethanol def: "A hydroxyether that has formula C2H6O2." [] synonym: "C2H6O2" RELATED FORMULA [ChEBI:] synonym: "COCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O2/c1-4-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VHWYCFISAQVCCP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "methoxymethanol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1900186 "Beilstein Registry Number" xref: ChemIDplus:4461-52-3 "CAS Registry Number" xref: Gmelin:100639 "Gmelin Registry Number" is_a: CHEBI:46789 ! hydroxyether [Term] id: CHEBI:46792 name: hydroxypolyether is_a: CHEBI:46774 ! polyether is_a: CHEBI:46789 ! hydroxyether [Term] id: CHEBI:46793 name: poly(ethylene glycol) alt_id: CHEBI:53230 def: "A polymer composed of repeating ethyleneoxy units." [] synonym: "(C2H4O)n" RELATED FORMULA [ChEBI:] synonym: "1,2-ethanediol homopolymer" RELATED [ChemIDplus:] synonym: "alpha,omega-hydroxypoly(ethylene oxide)" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylene glycol homopolymer" RELATED [ChemIDplus:] synonym: "ethylene glycol polymer" RELATED [ChemIDplus:] synonym: "Glycols, polyethylene" RELATED [ChemIDplus:] synonym: "Macrogol" RELATED [ChemIDplus:] synonym: "PEG" RELATED [ChemIDplus:] synonym: "PEG" RELATED [ChEBI:] synonym: "PEO" RELATED [SUBMITTER:] synonym: "POE" RELATED [SUBMITTER:] synonym: "poly(ethyleneoxide)" RELATED [SUBMITTER:] synonym: "poly(oxyethylene)" RELATED [SUBMITTER:] synonym: "Polyaethylenglykol" RELATED [ChEBI:] synonym: "Polyaethylenglykole" RELATED [ChEBI:] synonym: "Polyethylene glycol" RELATED [ChemIDplus:] synonym: "polyethylene glycol" RELATED [ChEBI:] synonym: "polyethylene glycols" RELATED [ChEBI:] synonym: "polyethylene oxide" RELATED [SUBMITTER:] synonym: "polyoxyethylene" RELATED [SUBMITTER:] xref: Beilstein:8197326 "Beilstein Registry Number" xref: ChemIDplus:25322-68-3 "CAS Registry Number" xref: NIST Chemistry WebBook:25322-68-3 "CAS Registry Number" is_a: CHEBI:46792 ! hydroxypolyether [Term] id: CHEBI:46794 name: pyrrolidinedicarboxylic acid synonym: "pyrrolidinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:46767 ! pyrrolidinecarboxylic acid [Term] id: CHEBI:46795 name: heptacosaethylene glycol def: "A poly(ethylene glycol) that has formula C54H110O28." [] synonym: "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-hexacosaoxaoctacontane-1,80-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H110O28" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C54H110O28/c55-1-3-57-5-7-59-9-11-61-13-15-63-17-19-65-21-23-67-25-27-69-29-31-71-33-35-73-37-39-75-41-43-77-45-47-79-49-51-81-53-54-82-52-50-80-48-46-78-44-42-76-40-38-74-36-34-72-32-30-70-28-26-68-24-22-66-20-18-64-16-14-62-12-10-60-8-6-58-4-2-56/h55-56H,1-54H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBWXMBKZRGUGK-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] xref: Beilstein:7564183 "Beilstein Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:46796 name: pentafluorobenzoic acid def: "An organofluorine compound that has formula C7HF5O2." [] synonym: "2,3,4,5,6-Pentafluorobenzoic acid" RELATED [ChemIDplus:] synonym: "C7HF5O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZERDTREOUSUHF-NDKGDYFDCD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "pentafluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Perfluorobenzoic acid" RELATED [ChemIDplus:] xref: Beilstein:2054395 "Beilstein Registry Number" xref: ChemIDplus:602-94-8 "CAS Registry Number" xref: NIST Chemistry WebBook:602-94-8 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:46797 name: pyrrolidinecarbonitrile synonym: "pyrrolidinecarbonitriles" RELATED [ChEBI:] is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46798 name: tetratriacontaethylene glycol def: "A poly(ethylene glycol) that has formula C68H138O35." [] synonym: "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxahenhectane-1,101-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H138O35" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C68H138O35/c69-1-3-71-5-7-73-9-11-75-13-15-77-17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-39-89-41-43-91-45-47-93-49-51-95-53-55-97-57-59-99-61-63-101-65-67-103-68-66-102-64-62-100-60-58-98-56-54-96-52-50-94-48-46-92-44-42-90-40-38-88-36-34-86-32-30-84-28-26-82-24-22-80-20-18-78-16-14-76-12-10-74-8-6-72-4-2-70/h69-70H,1-68H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BPOKBDAASNIQMO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] xref: Beilstein:10328095 "Beilstein Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:46799 name: thioglycine alt_id: CHEBI:19106 alt_id: CHEBI:42792 def: "A member of the thioglycines that has formula C2H5NOS." [] synonym: "aminoethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminothioacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C2H5NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYFJIBWZIQDUSZ-JSWHHWTPCO" RELATED InChIKey [ChEBI:] synonym: "NCC(S)=O" RELATED SMILES [ChEBI:] synonym: "THIOGLYCIN" RELATED [PDBeChem:] xref: Beilstein:2070472 "Beilstein Registry Number" xref: Gmelin:396676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:758-10-1 "CAS Registry Number" xref: PDBeChem:GL3 "PDBeChem" is_a: CHEBI:26965 ! thioglycines relationship: has_functional_parent CHEBI:16555 ! ethanethioic S-acid [Term] id: CHEBI:46800 name: ethanethioic O-acid def: "A thioacetic acid that has formula C2H4OS." [] synonym: "C2H4OS" RELATED FORMULA [ChEBI:] synonym: "CC(O)=S" RELATED SMILES [ChEBI:] synonym: "ethanethioic O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUYAAUVXQSMXQP-TULZNQERCH" RELATED InChIKey [ChEBI:] xref: Beilstein:1733298 "Beilstein Registry Number" xref: Gmelin:1216872 "Gmelin Registry Number" is_a: CHEBI:26952 ! thioacetic acid relationship: is_tautomer_of CHEBI:16555 ! ethanethioic S-acid [Term] id: CHEBI:46801 name: undecaethylene glycol def: "A poly(ethylene glycol) that has formula C22H46O12." [] synonym: "3,6,9,12,15,18,21,24,27,30-decaoxadotriacontane-1,32-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H46O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PSVXZQVXSXSQRO-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] xref: Beilstein:6235143 "Beilstein Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:46807 name: diethylene glycol alt_id: CHEBI:34700 alt_id: CHEBI:44774 def: "A hydroxyether that has formula C4H10O3." [] synonym: "1,5-Dihydroxy-3-oxapentane" RELATED [KEGG COMPOUND:] synonym: "2,2'-dihydroxydiethyl ether" RELATED [ChemIDplus:] synonym: "2,2'-oxybisethanol" RELATED [ChemIDplus:] synonym: "2,2'-Oxydiethanol" RELATED [KEGG COMPOUND:] synonym: "2,2'-oxydiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-hydroxyethoxy)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxyethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta'-dihydroxydiethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-hydroxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "bis(beta-hydroxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DI(HYDROXYETHYL)ETHER" RELATED [PDBeChem:] synonym: "Diethylene glycol" EXACT [KEGG COMPOUND:] synonym: "Diethylenglykol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MTHSVFCYNBDYFN-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "OCCOCCO" RELATED SMILES [ChEBI:] xref: Beilstein:969209 "Beilstein Registry Number" xref: ChemIDplus:111-46-6 "CAS Registry Number" xref: Gmelin:2399 "Gmelin Registry Number" xref: KEGG COMPOUND:111-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C14689 "KEGG COMPOUND" xref: NIST Chemistry WebBook:111-46-6 "CAS Registry Number" xref: PDBeChem:PEG "PDBeChem" is_a: CHEBI:46789 ! hydroxyether [Term] id: CHEBI:46808 name: oxadiazolidine synonym: "oxadiazolidines" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46809 name: 1,2,4-oxadiazole synonym: "1,2,4-oxadiazoles" RELATED [ChEBI:] is_a: CHEBI:46685 ! oxadiazole [Term] id: CHEBI:4681 name: dofetilide alt_id: CHEBI:105638 alt_id: CHEBI:253196 def: "A sulfonamide that has formula C19H27N3O5S2." [] synonym: "beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide" RELATED [ChemIDplus:] synonym: "C19H27N3O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "dofetilida" RELATED INN [ChemIDplus:] synonym: "dofetilide" RELATED INN [ChemIDplus:] synonym: "Dofetilide" EXACT [KEGG COMPOUND:] synonym: "dofetilidum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IXTMWRCNAAVVAI-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N-(4-{2-[methyl(2-{4-[(methylsulfonyl)amino]phenoxy}ethyl)amino]ethyl}phenyl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tikosyn" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:115256-11-6 "CAS Registry Number" xref: DrugBank:DB00204 "DrugBank" xref: KEGG COMPOUND:C07751 "KEGG COMPOUND" xref: KEGG DRUG:D00647 "KEGG DRUG" xref: Patent:EP245997 "Patent" xref: Patent:US4959366 "Patent" is_a: CHEBI:35358 ! sulfonamide relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:50509 ! potassium channel blocker [Term] id: CHEBI:46810 name: 1,3,4-oxadiazole synonym: "1,3,4-oxadiazoles" RELATED [ChEBI:] is_a: CHEBI:46685 ! oxadiazole [Term] id: CHEBI:46811 name: 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one def: "An uric acid that has formula C5H4N4O3." [] synonym: "2,6-dihydroxy-7,9-dihydro-8H-purin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-7,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-PBEREZDYCE" RELATED InChIKey [ChEBI:] synonym: "Oc1nc(O)c2[nH]c(=O)[nH]c2n1" RELATED SMILES [ChEBI:] xref: Beilstein:1111913 "Beilstein Registry Number" is_a: CHEBI:27226 ! uric acid relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione [Term] id: CHEBI:46812 name: 1,3-oxazoles is_a: CHEBI:35790 ! oxazole [Term] id: CHEBI:46814 name: 9H-purine-2,6,8-triol def: "An uric acid that has formula C5H4N4O3." [] synonym: "9H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h7,10-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-QQWGXUOCCY" RELATED InChIKey [ChEBI:] synonym: "Oc1nc(O)c2nc(O)[nH]c2n1" RELATED SMILES [ChEBI:] xref: Beilstein:882687 "Beilstein Registry Number" is_a: CHEBI:27226 ! uric acid relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione [Term] id: CHEBI:46815 name: 1,2,5-oxadiazole synonym: "1,2,5-oxadiazoles" RELATED [ChEBI:] is_a: CHEBI:46685 ! oxadiazole [Term] id: CHEBI:46816 name: norreticuline alt_id: CHEBI:25596 alt_id: CHEBI:31032 alt_id: CHEBI:363286 def: "An isoquinolinol that has formula C18H21NO4." [] synonym: "(R,S)-Norreticuline" RELATED [KEGG COMPOUND:] synonym: "1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FVEMXQCEJGGXJB-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Norreticuline" EXACT [KEGG COMPOUND:] xref: Beilstein:1550529 "Beilstein Registry Number" xref: ChemIDplus:13168-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C12329 "KEGG COMPOUND" is_a: CHEBI:22750 ! benzylisoquinoline alkaloid is_a: CHEBI:24923 ! isoquinolinol is_a: CHEBI:26901 ! benzyltetrahydroisoquinoline [Term] id: CHEBI:46817 name: 7H-purine-2,6,8-triol def: "An uric acid that has formula C5H4N4O3." [] synonym: "7H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6,10-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-AEPCAOPUCP" RELATED InChIKey [ChEBI:] synonym: "Oc1nc(O)c2[nH]c(O)nc2n1" RELATED SMILES [ChEBI:] xref: Beilstein:882682 "Beilstein Registry Number" is_a: CHEBI:27226 ! uric acid relationship: is_conjugate_acid_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione [Term] id: CHEBI:46818 name: urate anion is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:46819 name: urate is_a: CHEBI:24868 ! organic salt relationship: has_functional_parent CHEBI:27226 ! uric acid relationship: has_part CHEBI:46818 ! urate anion [Term] id: CHEBI:4682 name: dolasetron is_a: CHEBI:24828 ! indoles is_a: CHEBI:38063 ! quinolizines is_a: CHEBI:38064 ! heteroarenecarboxylate ester [Term] id: CHEBI:46820 name: 2,6,8-trihydroxypurin-7-ide def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "2,6,8-trihydroxypurin-7-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3-,6,7,8,9,10,11,12)/q-1/f/h10-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBAXIWFWDDYCFY-ATKJWHQRCC" RELATED InChIKey [ChEBI:] synonym: "Oc1nc(O)c2[n-]c(O)nc2n1" RELATED SMILES [ChEBI:] xref: Gmelin:2040247 "Gmelin Registry Number" is_a: CHEBI:30848 ! urate(1-) relationship: is_conjugate_acid_of CHEBI:46826 ! 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide relationship: is_conjugate_base_of CHEBI:46817 ! 7H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46821 ! 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate relationship: is_tautomer_of CHEBI:46822 ! 2,8-dihydroxy-1H-purin-6-olate relationship: is_tautomer_of CHEBI:46824 ! 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate [Term] id: CHEBI:468205 name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide alt_id: CHEBI:47439 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38785 ! morpholines is_a: CHEBI:38836 ! 1-benzothiophenes [Term] id: CHEBI:468206 name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide alt_id: CHEBI:47438 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38785 ! morpholines is_a: CHEBI:38836 ! 1-benzothiophenes [Term] id: CHEBI:46821 name: 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1/fC5H3N4O3/h6-7,9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-VKZXWWEQCG" RELATED InChIKey [ChEBI:] xref: Beilstein:7814420 "Beilstein Registry Number" xref: Gmelin:1484534 "Gmelin Registry Number" is_a: CHEBI:30848 ! urate(1-) relationship: is_tautomer_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide relationship: is_tautomer_of CHEBI:46822 ! 2,8-dihydroxy-1H-purin-6-olate relationship: is_tautomer_of CHEBI:46824 ! 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate [Term] id: CHEBI:46822 name: 2,8-dihydroxy-1H-purin-6-olate def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "2,8-dihydroxy-1H-purin-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1/fC5H3N4O3/h9,11-12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-NMRHLEMKCP" RELATED InChIKey [ChEBI:] synonym: "Oc1nc2nc(O)[nH]c([O-])c2n1" RELATED SMILES [ChEBI:] xref: Beilstein:8628306 "Beilstein Registry Number" is_a: CHEBI:30848 ! urate(1-) relationship: is_conjugate_base_of CHEBI:46823 ! 1H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide relationship: is_tautomer_of CHEBI:46821 ! 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate relationship: is_tautomer_of CHEBI:46824 ! 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate [Term] id: CHEBI:468224 name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-indole-2-sulfonamide alt_id: CHEBI:47442 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:46823 name: 1H-purine-2,6,8-triol def: "An uric acid that has formula C5H4N4O3." [] synonym: "1H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h9-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-PCACPFFTCK" RELATED InChIKey [ChEBI:] synonym: "Oc1nc2nc(O)[nH]c(O)c2n1" RELATED SMILES [ChEBI:] xref: Beilstein:8620579 "Beilstein Registry Number" is_a: CHEBI:27226 ! uric acid relationship: is_conjugate_acid_of CHEBI:46822 ! 2,8-dihydroxy-1H-purin-6-olate relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione [Term] id: CHEBI:46824 name: 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate def: "An urate(1-) that has formula C5H3N4O3." [] synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1/fC5H3N4O3/h6,8-9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-YDIRRBIWCR" RELATED InChIKey [ChEBI:] xref: Beilstein:5048655 "Beilstein Registry Number" is_a: CHEBI:30848 ! urate(1-) relationship: is_tautomer_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide relationship: is_tautomer_of CHEBI:46821 ! 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate relationship: is_tautomer_of CHEBI:46822 ! 2,8-dihydroxy-1H-purin-6-olate [Term] id: CHEBI:46825 name: 6-oxo-6,7-dihydro-1H-purine-2,8-diolate def: "An urate(2-) that has formula C5H2N4O3." [] synonym: "6-oxo-6,7-dihydro-1H-purine-2,8-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2/fC5H2N4O3/h6,9H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-BVPAUORVCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:27216 ! urate(2-) relationship: is_tautomer_of CHEBI:46826 ! 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide [Term] id: CHEBI:46826 name: 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide def: "An urate(2-) that has formula C5H2N4O3." [] synonym: "2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2/fC5H2N4O3/h7-8H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LEHOTFFKMJEONL-SKTKRFDHCC" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1" RELATED SMILES [ChEBI:] is_a: CHEBI:27216 ! urate(2-) relationship: is_conjugate_base_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide relationship: is_tautomer_of CHEBI:46825 ! 6-oxo-6,7-dihydro-1H-purine-2,8-diolate [Term] id: CHEBI:46827 name: carboxypyridinecarboxylate synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "carboxypyridinecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen pyridinedicarboxylate" RELATED [IUPAC:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion [Term] id: CHEBI:46828 name: quinolinate(1-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] synonym: "[H+].[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H3NO4.H/q-2;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-VZQBUXBGCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:46827 ! carboxypyridinecarboxylate relationship: is_conjugate_acid_of CHEBI:29959 ! quinolinate(2-) relationship: is_conjugate_base_of CHEBI:16675 ! quinolinic acid [Term] id: CHEBI:46829 name: benzoxadiazole synonym: "benzoxadiazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:4683 name: dolasetron methanesulfonate is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_functional_parent CHEBI:4682 ! dolasetron [Term] id: CHEBI:46830 name: cyclopentacyclononaoxirene synonym: "cyclopentacyclononaoxirenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46831 name: naphthoate ester synonym: "naphthoate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:25483 ! naphthoic acid [Term] id: CHEBI:468317 name: 2-(3-\{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1H-isoindole-1,3(2H)-dione alt_id: CHEBI:47071 is_a: CHEBI:24897 ! isoindoles is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37921 ! pyridazines [Term] id: CHEBI:468318 name: 4-methyl-N-\{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}benzenesulfonamide alt_id: CHEBI:45524 is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:468319 name: (2S)-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid alt_id: CHEBI:46520 is_a: CHEBI:24129 ! furans is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:46832 name: 3-carboxypyridine-2-carboxylate def: "A quinolinate(1-) that has formula C7H4NO4." [] synonym: "3-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-HQASHLMCCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:329234 "Gmelin Registry Number" is_a: CHEBI:46828 ! quinolinate(1-) relationship: is_tautomer_of CHEBI:46833 ! 2-carboxypyridine-3-carboxylate [Term] id: CHEBI:46833 name: 2-carboxypyridine-3-carboxylate def: "A quinolinate(1-) that has formula C7H4NO4." [] synonym: "2-carboxynicotinate" RELATED [ChEBI:] synonym: "2-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJAWHXHKYYXBSV-JKKNWCFJCW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ncccc1C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:562526 "Gmelin Registry Number" is_a: CHEBI:46828 ! quinolinate(1-) relationship: is_tautomer_of CHEBI:46832 ! 3-carboxypyridine-2-carboxylate [Term] id: CHEBI:46834 name: indacenes def: "Molecular entities containing an indacene skeleton." [] is_a: CHEBI:38032 ! carbotricyclic compound [Term] id: CHEBI:46835 name: dipicolinate(1-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] synonym: "6-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen pyridine-2,6-dicarboxylate" RELATED [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJMNDUMQPNECX-HQASHLMCCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:328958 "Gmelin Registry Number" is_a: CHEBI:46827 ! carboxypyridinecarboxylate relationship: is_conjugate_acid_of CHEBI:36167 ! dipicolinate(2-) relationship: is_conjugate_base_of CHEBI:46837 ! dipicolinic acid [Term] id: CHEBI:46836 name: oxacyclopentaindacene synonym: "oxacyclopentaindacenes" RELATED [ChEBI:] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:46837 name: dipicolinic acid alt_id: CHEBI:133029 alt_id: CHEBI:36171 alt_id: CHEBI:44858 def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "2,6-dicarboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "2,6-Dipicolinic acid" RELATED [ChemIDplus:] synonym: "2,6-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "Dipicolinic acid" EXACT [ChemIDplus:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJMNDUMQPNECX-FLKJISBTCV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cccc(n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "pyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PYRIDINE-2,6-DICARBOXYLIC ACID" RELATED [PDBeChem:] xref: Beilstein:131629 "Beilstein Registry Number" xref: ChemIDplus:499-83-2 "CAS Registry Number" xref: Gmelin:50798 "Gmelin Registry Number" xref: NIST Chemistry WebBook:499-83-2 "CAS Registry Number" xref: PDBeChem:PDC "PDBeChem" is_a: CHEBI:36112 ! pyridinedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:46835 ! dipicolinate(1-) [Term] id: CHEBI:46838 name: cyclic carbonate ester synonym: "cyclic carbonate esters" RELATED [ChEBI:] is_a: CHEBI:46722 ! carbonate ester [Term] id: CHEBI:46839 name: lutidinate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "[O-]C(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-ZVXSHGKGCD" RELATED InChIKey [ChEBI:] synonym: "lutidinate" RELATED [ChEBI:] synonym: "pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:406942 "Gmelin Registry Number" is_a: CHEBI:36173 ! pyridinedicarboxylate relationship: is_conjugate_base_of CHEBI:46841 ! lutidinate(1-) [Term] id: CHEBI:46840 name: 2-carboxypyridine-4-carboxylate def: "A lutidinate(1-) that has formula C7H4NO4." [] synonym: "2-carboxyisonicotinate" RELATED [ChEBI:] synonym: "2-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-JKKNWCFJCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(ccn1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1570379 "Gmelin Registry Number" is_a: CHEBI:46841 ! lutidinate(1-) relationship: is_tautomer_of CHEBI:46843 ! 4-carboxypyridine-2-carboxylate [Term] id: CHEBI:468401 name: (2S)-2-[(3S)-3-\{[(6-chloronaphthalen-2-yl)sulfonyl]amino}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-\{2-[(methylsulfonyl)amino]ethyl}propanamide alt_id: CHEBI:47440 is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:45422 ! propionamide [Term] id: CHEBI:46841 name: lutidinate(1-) synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46827 ! carboxypyridinecarboxylate relationship: is_conjugate_acid_of CHEBI:46839 ! lutidinate(2-) relationship: is_conjugate_base_of CHEBI:44737 ! lutidinic acid [Term] id: CHEBI:46842 name: sarcosinium def: "An alpha-amino-acid cation that has formula C3H8NO2." [] synonym: "[H][N+]([H])(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "carboxy-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-GAZRUKEVCC" RELATED InChIKey [ChEBI:] xref: Gmelin:323778 "Gmelin Registry Number" is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:15611 ! sarcosine [Term] id: CHEBI:46843 name: 4-carboxypyridine-2-carboxylate def: "A lutidinate(1-) that has formula C7H4NO4." [] synonym: "4-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIVRKPEXXHNJT-HQASHLMCCW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:46841 ! lutidinate(1-) relationship: is_tautomer_of CHEBI:46840 ! 2-carboxypyridine-4-carboxylate [Term] id: CHEBI:46844 name: N-acylpiperazine synonym: "N-acylpiperazines" RELATED [ChEBI:] is_a: CHEBI:26144 ! piperazines is_a: CHEBI:46754 ! hidden amide [Term] id: CHEBI:46845 name: N-alkylpiperazine synonym: "N-alkylpiperazines" RELATED [ChEBI:] is_a: CHEBI:26144 ! piperazines [Term] id: CHEBI:46846 name: piperazinone synonym: "piperazinones" RELATED [ChEBI:] is_a: CHEBI:26144 ! piperazines [Term] id: CHEBI:46847 name: N-iminopiperazine synonym: "N-iminopiperazines" RELATED [ChEBI:] is_a: CHEBI:26144 ! piperazines [Term] id: CHEBI:46848 name: N-arylpiperazine synonym: "N-arylpiperazines" RELATED [ChEBI:] is_a: CHEBI:26144 ! piperazines [Term] id: CHEBI:46849 name: piperazinium salt synonym: "piperazinium salts" RELATED [ChEBI:] is_a: CHEBI:26144 ! piperazines is_a: CHEBI:46850 ! organoammonium salt [Term] id: CHEBI:4685 name: dolichodial def: "A dialdehyde that has formula C10H14O2." [] synonym: "(1R,2S,5S)-2-(1-formylethenyl)-5-methylcyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,5S)-2-(1-formylvinyl)-5-methylcyclopentanecarbaldehyde" RELATED [IUPAC:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O" RELATED SMILES [ChEBI:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dolichodial" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BORBLDJNKYHVJP-FXBDTBDDBN" RELATED InChIKey [ChEBI:] xref: Beilstein:2207598 "Beilstein Registry Number" xref: KEGG COMPOUND:5951-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C09777 "KEGG COMPOUND" is_a: CHEBI:38124 ! dialdehyde [Term] id: CHEBI:46850 name: organoammonium salt synonym: "organoammonium salts" RELATED [ChEBI:] is_a: CHEBI:35276 ! ammonium compound [Term] id: CHEBI:46851 name: N-(2-hydroxyethyl)piperazine synonym: "N-(2-hydroxyethyl)piperazines" RELATED [ChEBI:] is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:46852 name: N-(sulfoalkyl)piperazine synonym: "N-(sulfoalkyl)piperazines" RELATED [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:46853 name: piperazinecarboxamide synonym: "piperazinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26144 ! piperazines is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:46854 name: L-glutamo group alt_id: CHEBI:32476 alt_id: CHEBI:42909 synonym: "-Glu" RELATED [JCBN:] synonym: "[(1S)-1,3-dicarboxypropyl]amino" RELATED [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "L-glutamo" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:GLU_LEO2 "PDBeChem" is_a: CHEBI:24321 ! glutamo group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32482 ! D-glutamo group relationship: is_substituent_group_from CHEBI:16015 ! L-glutamic acid [Term] id: CHEBI:46855 name: L-alpha-glutamyl group alt_id: CHEBI:32473 alt_id: CHEBI:42952 synonym: "(2S)-2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "Glu-" RELATED [JCBN:] synonym: "L-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-1-yl" RELATED [IUPAC:] xref: PDBeChem:GLU_LSN3 "PDBeChem" is_a: CHEBI:22453 ! alpha-glutamyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32479 ! D-alpha-glutamyl group relationship: is_substituent_group_from CHEBI:16015 ! L-glutamic acid [Term] id: CHEBI:46856 name: 11-cis-retinoic acid def: "A retinoic acid that has formula C20H28O2." [] synonym: "(11Z)-retinoic acid" RELATED [ChEBI:] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11Z,13E)-retinoic acid" RELATED [JCBN:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11+,15-8+,16-14+/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-PFYLNFICDP" RELATED InChIKey [ChEBI:] xref: Beilstein:2622578 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01090024 "LIPID MAPS instance" is_a: CHEBI:26536 ! retinoic acid [Term] id: CHEBI:46857 name: L-tyrosino group alt_id: CHEBI:32765 alt_id: CHEBI:46303 synonym: "-Tyr" RELATED [ChEBI:] synonym: "[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "L-tyrosino" RELATED [JCBN:] xref: PDBeChem:TYR_LEO2 "PDBeChem" is_a: CHEBI:27178 ! tyrosino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32779 ! D-tyrosino group relationship: is_substituent_group_from CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:46858 name: L-tyrosine residue alt_id: CHEBI:29975 alt_id: CHEBI:46207 synonym: "C9H9NO2" RELATED FORMULA [RESID:] synonym: "L-tyrosine" RELATED [RESID:] synonym: "L-tyrosine acid residue" RELATED [JCBN:] synonym: "L-tyrosine residue" EXACT [JCBN:] synonym: "L-tyrosyl" RELATED [ChEBI:] synonym: "Tyr" RELATED [JCBN:] synonym: "Y" RELATED [JCBN:] xref: PDBeChem:TYR_LL "PDBeChem" xref: RESID:AA0019 "RESID" is_a: CHEBI:32789 ! tyrosine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:29976 ! D-tyrosine residue relationship: is_substituent_group_from CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:46859 name: polidocanol alt_id: CHEBI:34927 alt_id: CHEBI:41445 def: "A hydroxypolyether that has formula C30H62O10." [] synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H62O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "DODECYL NONA ETHYLENE GLYCOL ETHER" RELATED [PDBeChem:] synonym: "InChI=1/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ONJQDTZCDSESIW-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Nonaethylene glycol monododecyl ether" RELATED [KEGG COMPOUND:] synonym: "Polidocanol" EXACT [KEGG COMPOUND:] xref: Beilstein:1895308 "Beilstein Registry Number" xref: ChemIDplus:3055-99-0 "CAS Registry Number" xref: KEGG COMPOUND:3055-99-0 "CAS Registry Number" xref: KEGG COMPOUND:C13493 "KEGG COMPOUND" xref: PDBeChem:CE9 "PDBeChem" is_a: CHEBI:46792 ! hydroxypolyether relationship: has_functional_parent CHEBI:39784 ! nonaethylene glycol [Term] id: CHEBI:46860 name: cinchomeronic acid alt_id: CHEBI:530630 def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "3,4-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "Cinchomeronic acid" EXACT [ChemIDplus:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-FLKJISBTCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccncc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "pyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:137242 "Beilstein Registry Number" xref: ChemIDplus:490-11-9 "CAS Registry Number" xref: Gmelin:487254 "Gmelin Registry Number" xref: NIST Chemistry WebBook:490-11-9 "CAS Registry Number" is_a: CHEBI:36112 ! pyridinedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:46862 ! cinchomeronate(1-) [Term] id: CHEBI:46861 name: cinchomeronate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "[O-]C(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "cinchomeronate" RELATED [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-ZVXSHGKGCW" RELATED InChIKey [ChEBI:] synonym: "pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1343263 "Gmelin Registry Number" is_a: CHEBI:36173 ! pyridinedicarboxylate relationship: is_conjugate_base_of CHEBI:46862 ! cinchomeronate(1-) [Term] id: CHEBI:46862 name: cinchomeronate(1-) synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen cinchomeronate" RELATED [ChEBI:] synonym: "hydrogen pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46827 ! carboxypyridinecarboxylate relationship: is_conjugate_acid_of CHEBI:46861 ! cinchomeronate(2-) relationship: is_conjugate_base_of CHEBI:46860 ! cinchomeronic acid [Term] id: CHEBI:46863 name: 4-carboxypyridine-3-carboxylate def: "A cinchomeronate(1-) that has formula C7H4NO4." [] synonym: "4-carboxynicotinate" RELATED [IUPAC:] synonym: "4-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-HQASHLMCCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:604446 "Gmelin Registry Number" is_a: CHEBI:46862 ! cinchomeronate(1-) relationship: is_tautomer_of CHEBI:46864 ! 3-carboxypyridine-4-carboxylate [Term] id: CHEBI:46864 name: 3-carboxypyridine-4-carboxylate def: "A cinchomeronate(1-) that has formula C7H4NO4." [] synonym: "3-carboxyisonicotinate" RELATED [IUPAC:] synonym: "3-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUYSADWCWFFZKR-JKKNWCFJCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cnccc1C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:2366212 "Gmelin Registry Number" is_a: CHEBI:46862 ! cinchomeronate(1-) relationship: is_tautomer_of CHEBI:46863 ! 4-carboxypyridine-3-carboxylate [Term] id: CHEBI:46865 name: isocinchomeronic acid alt_id: CHEBI:243364 def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "2,5-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-FLKJISBTCH" RELATED InChIKey [ChEBI:] synonym: "Isocinchomeronic acid" EXACT [ChEBI:] synonym: "OC(=O)c1ccc(nc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "pyridine-2,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridinedicarboxylic acid-(2,5)" RELATED [NIST Chemistry WebBook:] xref: Beilstein:131697 "Beilstein Registry Number" xref: ChemIDplus:100-26-5 "CAS Registry Number" xref: Gmelin:279305 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100-26-5 "CAS Registry Number" is_a: CHEBI:36112 ! pyridinedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:46870 ! isocinchomeronate(1-) [Term] id: CHEBI:468653 name: 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one alt_id: CHEBI:39881 is_a: CHEBI:23765 ! quinolone is_a: CHEBI:24828 ! indoles is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26410 ! pyrazoles [Term] id: CHEBI:46866 name: pyrrolopyrazole synonym: "pyrrolopyrazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46867 name: indolyl carboxylic acid synonym: "indolyl carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:46869 name: indenopyrazole synonym: "indenopyrazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:468691 name: 3-\{[2-(1H-benzimidazol-1-yl)-6-\{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl]amino}-4-methylphenol alt_id: CHEBI:39650 is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:33853 ! phenols is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:46870 name: isocinchomeronate(1-) synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen isocinchomeronate" RELATED [ChEBI:] synonym: "hydrogen pyridine-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46827 ! carboxypyridinecarboxylate relationship: is_conjugate_acid_of CHEBI:46871 ! isocinchomeronate(2-) relationship: is_conjugate_base_of CHEBI:46865 ! isocinchomeronic acid [Term] id: CHEBI:46871 name: isocinchomeronate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "[O-]C(=O)c1ccc(nc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-ZVXSHGKGCU" RELATED InChIKey [ChEBI:] synonym: "pyridine-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3906718 "Beilstein Registry Number" xref: Gmelin:406404 "Gmelin Registry Number" is_a: CHEBI:36173 ! pyridinedicarboxylate relationship: is_conjugate_base_of CHEBI:46870 ! isocinchomeronate(1-) [Term] id: CHEBI:46872 name: 5-carboxypyridine-2-carboxylate def: "An isocinchomeronate(1-) that has formula C7H4NO4." [] synonym: "5-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-HQASHLMCCN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(nc1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:847789 "Gmelin Registry Number" is_a: CHEBI:46870 ! isocinchomeronate(1-) relationship: is_tautomer_of CHEBI:46873 ! 6-carboxypyridine-3-carboxylate [Term] id: CHEBI:46873 name: 6-carboxypyridine-3-carboxylate def: "An isocinchomeronate(1-) that has formula C7H4NO4." [] synonym: "2-carboxypyridine-5-carboxylate" RELATED [ChEBI:] synonym: "6-carboxynicotinate" RELATED [IUPAC:] synonym: "6-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVPMIMZXDYBCDF-JKKNWCFJCY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(cn1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1570387 "Gmelin Registry Number" is_a: CHEBI:46870 ! isocinchomeronate(1-) relationship: is_tautomer_of CHEBI:46872 ! 5-carboxypyridine-2-carboxylate [Term] id: CHEBI:468732 name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile alt_id: CHEBI:40008 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:24828 ! indoles is_a: CHEBI:26151 ! piperidines is_a: CHEBI:38769 ! indazoles [Term] id: CHEBI:468739 name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)quinolin-2(1H)-one alt_id: CHEBI:39923 is_a: CHEBI:23765 ! quinolone is_a: CHEBI:24828 ! indoles is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:46874 name: alpha-amino acid ester alt_id: CHEBI:10209 alt_id: CHEBI:13239 alt_id: CHEBI:22441 synonym: "alpha-Amino acid ester" EXACT [KEGG COMPOUND:] synonym: "alpha-amino acid esters" RELATED [ChEBI:] synonym: "An alpha-amino acid ester" RELATED [UniProt:] xref: KEGG COMPOUND:C03317 "KEGG COMPOUND" is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:46875 name: dinicotinic acid alt_id: CHEBI:616835 def: "A pyridinedicarboxylic acid that has formula C7H5NO4." [] synonym: "3,5-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "5-carboxynicotinic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "Dinicotinic acid" EXACT [ChemIDplus:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFLRYZEEAQMLQ-FLKJISBTCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cncc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "pyridine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:131640 "Beilstein Registry Number" xref: ChemIDplus:499-81-0 "CAS Registry Number" xref: Gmelin:279307 "Gmelin Registry Number" xref: NIST Chemistry WebBook:499-81-0 "CAS Registry Number" is_a: CHEBI:36112 ! pyridinedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:46878 ! dinicotinate(1-) [Term] id: CHEBI:46876 name: L-pipecolate ester synonym: "[*]OC(=O)[C@@H]1CCCCN1" RELATED SMILES [ChEBI:] synonym: "L-pipecolate ester" EXACT [ChEBI:] synonym: "L-pipecolate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30913 ! L-pipecolic acid [Term] id: CHEBI:46877 name: dinicotinate(2-) def: "A pyridinedicarboxylate that has formula C7H3NO4." [] synonym: "[O-]C(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "dinicotinate" RELATED [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFLRYZEEAQMLQ-ZVXSHGKGCN" RELATED InChIKey [ChEBI:] synonym: "pyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1484440 "Gmelin Registry Number" is_a: CHEBI:36173 ! pyridinedicarboxylate relationship: is_conjugate_base_of CHEBI:46878 ! dinicotinate(1-) [Term] id: CHEBI:46878 name: dinicotinate(1-) def: "A carboxypyridinecarboxylate that has formula C7H4NO4." [] synonym: "5-carboxynicotinate" RELATED [IUPAC:] synonym: "5-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "hydrogen dinicotinate" RELATED [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFLRYZEEAQMLQ-HQASHLMCCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:1342587 "Gmelin Registry Number" is_a: CHEBI:46827 ! carboxypyridinecarboxylate relationship: is_conjugate_acid_of CHEBI:46877 ! dinicotinate(2-) relationship: is_conjugate_base_of CHEBI:46875 ! dinicotinic acid [Term] id: CHEBI:46880 name: ethene-1,2-diyl group synonym: "-CH=CH-" RELATED [IUPAC:] synonym: "C2H2" RELATED FORMULA [ChEBI:] synonym: "ethene-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "vinylene" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:18153 ! ethene [Term] id: CHEBI:46881 name: propoxy group synonym: "C3H7O" RELATED FORMULA [ChEBI:] synonym: "CH3-CH2-CH2-O-" RELATED [IUPAC:] synonym: "propoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "propyloxy" RELATED [ChEBI:] is_a: CHEBI:22338 ! alkyloxy group relationship: is_substituent_group_from CHEBI:28831 ! propan-1-ol [Term] id: CHEBI:46882 name: amino group alt_id: CHEBI:29336 alt_id: CHEBI:44516 synonym: "-NH2" RELATED [IUPAC:] synonym: "amino" EXACT IUPAC_NAME [IUPAC:] synonym: "AMINO GROUP" EXACT [PDBeChem:] synonym: "azanyl" RELATED [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "primary amine group" RELATED [ChEBI:] synonym: "primary amino group" RELATED [ChEBI:] xref: PDBeChem:NH2 "PDBeChem" is_a: CHEBI:51142 ! amino groups relationship: is_substituent_group_from CHEBI:16134 ! ammonia [Term] id: CHEBI:46883 name: carboxy group alt_id: CHEBI:23025 alt_id: CHEBI:41420 synonym: "-C(O)OH" RELATED [IUPAC:] synonym: "-CO2H" RELATED [ChEBI:] synonym: "-COOH" RELATED [IUPAC:] synonym: "carboxy" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBOXY GROUP" EXACT [PDBeChem:] synonym: "carboxyl group" RELATED [ChEBI:] synonym: "CHO2" RELATED FORMULA [ChEBI:] xref: PDBeChem:CBX "PDBeChem" is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:46884 name: bibenzimidazole synonym: "bibenzimidazoles" RELATED [ChEBI:] is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:46885 name: 2'-(4-hydroxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole alt_id: CHEBI:43085 alt_id: CHEBI:43169 is_a: CHEBI:33853 ! phenols is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46884 ! bibenzimidazole is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:46886 name: formylmethyl def: "An organic radical that has formula C2H3O." [] synonym: "2-oxoethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C]([H])C([H])=O" RELATED SMILES [ChEBI:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H3O/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FATAVLOOLIRUNA-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:2036152 "Beilstein Registry Number" xref: Gmelin:322850 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4400-01-5 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:15343 ! acetaldehyde [Term] id: CHEBI:46887 name: acetyl def: "An organic radical that has formula C2H3O." [] synonym: "acetyl radical" RELATED [ChemIDplus:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] synonym: "C[C]=O" RELATED SMILES [ChEBI:] synonym: "CH3CO" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H3O/c1-2-3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TUCNEACPLKLKNU-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "methyloxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1697938 "Beilstein Registry Number" xref: ChemIDplus:3170-69-2 "CAS Registry Number" xref: Gmelin:786 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3170-69-2 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:15343 ! acetaldehyde [Term] id: CHEBI:46888 name: silanediol def: "A silicon hydroxide that has formula H4O2Si." [] synonym: "[H][Si]([H])(O)O" RELATED SMILES [ChEBI:] synonym: "H4O2Si" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4O2Si/c1-3-2/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KCIKCCHXZMLVDE-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "SiH2(OH)2" RELATED [IUPAC:] synonym: "silanediol" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:49099 "Gmelin Registry Number" is_a: CHEBI:46890 ! silicon hydroxide [Term] id: CHEBI:46889 name: S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys def: "A diacyl lipopeptide that has formula C65H126N10O12S." [] synonym: "C65H126N10O12S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1/f/h71-75,84H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJUIOEFZFQRWJG-URZMOCQLDI" RELATED InChIKey [ChEBI:] synonym: "Pam2CSK4" RELATED [ChEBI:] synonym: "S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2,3-bis(palmitoyloxy)-(2RS)-propyl]-[R]-cysteinyl-[S]-seryl-[S]-lysyl-[S]-lysyl-[S]-lysyl-[S]-lysine" RELATED [ChEBI:] synonym: "S-[2,3-bis(palmitoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" RELATED [IUPAC:] is_a: CHEBI:46896 ! diacyl lipopeptide [Term] id: CHEBI:46890 name: silicon hydroxide is_a: CHEBI:26677 ! silicon molecular entity [Term] id: CHEBI:46891 name: azetidinecarboxylic acid synonym: "azetidinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38777 ! azetidines [Term] id: CHEBI:46892 name: 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one def: "A 3-methylguanine that has formula C6H7N5O." [] synonym: "2-amino-3-methyl-3,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c(N)nc(=O)c2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XHBSBNYEHDQRCP-HDAMEQSMCA" RELATED InChIKey [ChEBI:] xref: Beilstein:979248 "Beilstein Registry Number" is_a: CHEBI:1604 ! 3-methylguanine relationship: is_tautomer_of CHEBI:27564 ! 2-amino-3-methyl-3,7-dihydro-6H-purin-6-one relationship: is_tautomer_of CHEBI:46893 ! 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one [Term] id: CHEBI:46893 name: 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one def: "A 3-methylguanine that has formula C6H7N5O." [] synonym: "2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1c2[nH]cnc2c(=O)[nH]c1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHBSBNYEHDQRCP-LTOSFFJOCX" RELATED InChIKey [ChEBI:] xref: Beilstein:4424493 "Beilstein Registry Number" is_a: CHEBI:1604 ! 3-methylguanine relationship: is_tautomer_of CHEBI:27564 ! 2-amino-3-methyl-3,7-dihydro-6H-purin-6-one relationship: is_tautomer_of CHEBI:46892 ! 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one [Term] id: CHEBI:46894 name: 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one def: "A 7-methylguanine that has formula C6H7N5O." [] synonym: "2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2[nH]c(=N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWGECJQACGGTI-LTOSFFJOCE" RELATED InChIKey [ChEBI:] xref: Beilstein:1110391 "Beilstein Registry Number" is_a: CHEBI:2274 ! 7-methylguanine relationship: is_tautomer_of CHEBI:28664 ! 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one relationship: is_tautomer_of CHEBI:46897 ! 2-amino-7-methyl-7H-purin-6-ol [Term] id: CHEBI:46895 name: lipopeptide def: "A compound consisting of a peptide with attached lipid." [] synonym: "lipopeptides" RELATED [ChEBI:] synonym: "LP" RELATED [ChEBI:] is_a: CHEBI:16670 ! peptide is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:46896 name: diacyl lipopeptide synonym: "diacyl lipopeptide" EXACT [ChEBI:] synonym: "diacyl lipopeptides" RELATED [ChEBI:] synonym: "diacylated lipopeptide" RELATED [ChEBI:] synonym: "diacylated lipopeptides" RELATED [ChEBI:] is_a: CHEBI:46895 ! lipopeptide [Term] id: CHEBI:46897 name: 2-amino-7-methyl-7H-purin-6-ol def: "A 7-methylguanine that has formula C6H7N5O." [] synonym: "2-amino-7-methyl-7H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2nc(N)nc(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h12H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FZWGECJQACGGTI-GVINCRARCN" RELATED InChIKey [ChEBI:] xref: Beilstein:647372 "Beilstein Registry Number" is_a: CHEBI:2274 ! 7-methylguanine relationship: is_tautomer_of CHEBI:28664 ! 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one relationship: is_tautomer_of CHEBI:46894 ! 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one [Term] id: CHEBI:46898 name: cholesteryl oleate alt_id: CHEBI:34634 alt_id: CHEBI:39859 def: "A cholesteryl octadec-9-enoate that has formula C45H78O2." [] synonym: "(3beta)-cholest-5-en-3-ol, (Z)-9-octadecenoate" RELATED [NIST Chemistry WebBook:] synonym: "(3beta)-cholest-5-en-3-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C45H78O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholest-5-en-3-beta-yl oleate" RELATED [KEGG COMPOUND:] synonym: "cholest-5-en-3-yl (9Z)-9-octadecenoate" RELATED [NIST Chemistry WebBook:] synonym: "cholesteryl cis-9-octadecenoate" RELATED [ChemIDplus:] synonym: "Cholesteryl cis-9-octadecenoate" RELATED [KEGG COMPOUND:] synonym: "CHOLESTERYL OLEATE" EXACT [PDBeChem:] synonym: "Cholesteryl oleate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJECHNNFRHZQKU-RMUVNZEABL" RELATED InChIKey [ChEBI:] synonym: "oleoylcholesterol" RELATED [ChemIDplus:] xref: Beilstein:2343071 "Beilstein Registry Number" xref: ChemIDplus:303-43-5 "CAS Registry Number" xref: KEGG COMPOUND:303-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C14641 "KEGG COMPOUND" xref: LIPID MAPS:LMST01020003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:303-43-5 "CAS Registry Number" xref: PDBeChem:2OB "PDBeChem" is_a: CHEBI:46900 ! cholesteryl octadec-9-enoate relationship: has_functional_parent CHEBI:16196 ! oleic acid [Term] id: CHEBI:46899 name: benzothiazine synonym: "benzothiazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:469 name: 1'-acetoxychavicol acetate alt_id: CHEBI:279333 def: "An acetate ester that has formula C13H14O4." [] synonym: "(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol" RELATED [ChemIDplus:] synonym: "1'-Acetoxychavicol acetate" EXACT [KEGG COMPOUND:] synonym: "C13H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAMQIUWGGBSIKZ-ZDUSSCGKBP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:52946-22-2 "CAS Registry Number" xref: KEGG COMPOUND:52946-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C10426 "KEGG COMPOUND" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:50158 ! chavicol [Term] id: CHEBI:46900 name: cholesteryl octadec-9-enoate def: "A cholesterol ester that has formula C45H78O2." [] synonym: "(3beta)-cholest-5-en-3-yl octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C45H78O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJECHNNFRHZQKU-XNTGVSEIBR" RELATED InChIKey [ChEBI:] xref: Beilstein:5464973 "Beilstein Registry Number" is_a: CHEBI:17002 ! cholesterol ester [Term] id: CHEBI:46901 name: N-arylimidazole synonym: "N-arylimidazoles" RELATED [ChEBI:] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:46902 name: cholesteryl elaidate def: "A cholesteryl octadec-9-enoate that has formula C45H78O2." [] synonym: "(3beta)-cholest-5-en-3-yl (9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C\\CCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C45H78O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJECHNNFRHZQKU-WYIFMRBMBK" RELATED InChIKey [ChEBI:] xref: Beilstein:3229821 "Beilstein Registry Number" is_a: CHEBI:46900 ! cholesteryl octadec-9-enoate relationship: has_functional_parent CHEBI:27997 ! elaidic acid [Term] id: CHEBI:46903 name: cholesteryl octadeca-9,12-dienoate def: "A cholesterol ester that has formula C45H76O2." [] synonym: "(3beta)-cholest-5-en-3-yl octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C45H76O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAACPBBQTFFYQB-XNTGVSEIBO" RELATED InChIKey [ChEBI:] xref: Beilstein:5784793 "Beilstein Registry Number" is_a: CHEBI:17002 ! cholesterol ester [Term] id: CHEBI:46904 name: oxalate(1-) def: "A dicarboxylic acid monoanion that has formula C2HO4." [] synonym: "C2HO4" RELATED FORMULA [ChEBI:] synonym: "carboxyformate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hox" RELATED [IUPAC:] synonym: "hydrogen ethanedioate" RELATED [IUPAC:] synonym: "hydrogen oxalate" RELATED [ChEBI:] synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1/fC2HO4/h3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBZPKHOEPUJKR-JCQQRZNWCI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3601755 "Beilstein Registry Number" xref: Gmelin:49515 "Gmelin Registry Number" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:30623 ! oxalate(2-) relationship: is_conjugate_base_of CHEBI:16995 ! oxalic acid [Term] id: CHEBI:46905 name: (R)-pantothenic acid alt_id: CHEBI:18701 alt_id: CHEBI:44679 alt_id: CHEBI:554250 def: "A pantothenic acid that has formula C9H17NO5." [] synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "chick antidermatitis factor" RELATED [ChemIDplus:] synonym: "D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine" RELATED [ChemIDplus:] synonym: "D-pantothenic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHOKWGTUZJEAQD-NMAXEMPDDV" RELATED InChIKey [ChEBI:] synonym: "Pantothenic acid" RELATED [KEGG COMPOUND:] synonym: "PANTOTHENOIC ACID" RELATED [PDBeChem:] synonym: "vitamin B5" RELATED [ChemIDplus:] xref: ChemIDplus:1727064 "Beilstein Registry Number" xref: ChemIDplus:79-83-4 "CAS Registry Number" xref: KEGG COMPOUND:79-83-4 "CAS Registry Number" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" xref: PDBeChem:PAU "PDBeChem" is_a: CHEBI:7916 ! pantothenic acid relationship: is_conjugate_acid_of CHEBI:29032 ! (R)-pantothenate [Term] id: CHEBI:46906 name: imidazotriazine synonym: "imidazotriazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46907 name: piperazine-1-carbaldehyde synonym: "piperazine-1-carbaldehydes" RELATED [ChEBI:] is_a: CHEBI:22492 ! amino aldehyde is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:46908 name: imidazopyridine synonym: "imidazopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46909 name: pyrimidylpyridine synonym: "pyrimidylpyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:46910 name: furopyrimidine synonym: "furopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46911 name: L-ornithinium(1+) def: "An ornithinium(1+) that has formula C5H13N2O2." [] synonym: "(2S)-2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1/fC5H13N2O2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-LSRIEMOHDO" RELATED InChIKey [ChEBI:] synonym: "L-ornithine monocation" RELATED [JCBN:] synonym: "L-ornithinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithinium(1+)" EXACT [JCBN:] is_a: CHEBI:46912 ! ornithinium(1+) relationship: is_conjugate_acid_of CHEBI:15729 ! L-ornithine relationship: is_conjugate_base_of CHEBI:44667 ! L-ornithinium(2+) [Term] id: CHEBI:46912 name: ornithinium(1+) def: "An alpha-amino-acid cation that has formula C5H13N2O2." [] synonym: "2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/fC5H13N2O2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-WLXGBWHRCX" RELATED InChIKey [ChEBI:] synonym: "ornithine monocation" RELATED [JCBN:] synonym: "ornithinium" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinium(1+)" EXACT [JCBN:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:18257 ! ornithine relationship: is_conjugate_base_of CHEBI:46913 ! ornithinium(2+) [Term] id: CHEBI:46913 name: ornithinium(2+) def: "An alpha-amino-acid cation that has formula C5H14N2O2." [] synonym: "1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/fC5H14N2O2/h6-8H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-DSKLOQQUCI" RELATED InChIKey [ChEBI:] synonym: "ornithine dication" RELATED [JCBN:] synonym: "ornithinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinium(2+)" EXACT [JCBN:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:46912 ! ornithinium(1+) [Term] id: CHEBI:46914 name: L-ornithinate def: "An ornithinate that has formula C5H11N2O2." [] synonym: "(2S)-2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/t4-/m0/s1/fC5H11N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHLPHDHHMVZTML-VSGQTWEKDJ" RELATED InChIKey [ChEBI:] synonym: "L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithine anion" RELATED [JCBN:] synonym: "NCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:327281 "Gmelin Registry Number" is_a: CHEBI:32964 ! ornithinate relationship: is_conjugate_base_of CHEBI:15729 ! L-ornithine [Term] id: CHEBI:46915 name: sarcosinate def: "An alpha-amino-acid anion that has formula C3H6NO2." [] synonym: "(methylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "CNCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-HKPAQYOGCJ" RELATED InChIKey [ChEBI:] synonym: "sarcosinate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3536300 "Beilstein Registry Number" xref: Gmelin:81987 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:15611 ! sarcosine [Term] id: CHEBI:46916 name: vinyl acetate def: "An acetate ester that has formula C4H6O2." [] synonym: "1-acetoxyethylene" RELATED [ChemIDplus:] synonym: "acetic acid ethenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid vinyl ester" RELATED [NIST Chemistry WebBook:] synonym: "acetoxyethene" RELATED [ChemIDplus:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC=C" RELATED SMILES [ChEBI:] synonym: "Essigsaeurevinylester" RELATED [ChEBI:] synonym: "ethenyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethenyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTXRWKRVRITETP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "vinyl acetate" EXACT [ChemIDplus:] synonym: "vinyl ethanoate" RELATED [ChemIDplus:] synonym: "Vinylacetat" RELATED [NIST Chemistry WebBook:] synonym: "Vinylazetat" RELATED [ChEBI:] xref: Beilstein:1209327 "Beilstein Registry Number" xref: Beilstein:4290704 "Beilstein Registry Number" xref: ChemIDplus:108-05-4 "CAS Registry Number" xref: NIST Chemistry WebBook:108-05-4 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester [Term] id: CHEBI:46917 name: N-carbonylpiperazine synonym: "N-carbonylpiperazines" RELATED [ChEBI:] is_a: CHEBI:46844 ! N-acylpiperazine [Term] id: CHEBI:46918 name: N-sulfonylpiperazine synonym: "N-sulfonylpiperazines" RELATED [ChEBI:] is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46844 ! N-acylpiperazine [Term] id: CHEBI:46919 name: N-carbamoylpiperazine synonym: "N-carbamoylpiperazines" RELATED [ChEBI:] is_a: CHEBI:46917 ! N-carbonylpiperazine is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:46920 name: N-methylpiperazine synonym: "N-methylpiperazines" RELATED [ChEBI:] is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:46921 name: indolecarboxamide synonym: "indolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:46922 name: piperazinecarboxylate ester synonym: "piperazinecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:26144 ! piperazines is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:46923 name: dioxane synonym: "C4H8O2" RELATED FORMULA [ChEBI:] synonym: "dioxane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:46926 ! dioxanes [Term] id: CHEBI:46924 name: 1,3-dioxane def: "A dioxane that has formula C4H8O2." [] synonym: "1,3-dioxacyclohexane" RELATED [ChemIDplus:] synonym: "1,3-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-propanediol formal" RELATED [NIST Chemistry WebBook:] synonym: "C1COCOC1" RELATED SMILES [ChEBI:] synonym: "C4H8O2" RELATED FORMULA [ChEBI:] synonym: "dihydro-m-dioxin" RELATED [ChemIDplus:] synonym: "InChI=1/C4H8O2/c1-2-5-4-6-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VDFVNEFVBPFDSB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "m-dioxane" RELATED [ChemIDplus:] synonym: "meta-dioxane" RELATED [ChemIDplus:] synonym: "trimethylene glycol methylene ether" RELATED [ChemIDplus:] xref: Beilstein:102532 "Beilstein Registry Number" xref: ChemIDplus:505-22-6 "CAS Registry Number" xref: NIST Chemistry WebBook:505-22-6 "CAS Registry Number" is_a: CHEBI:46923 ! dioxane [Term] id: CHEBI:46926 name: dioxanes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46927 name: dioxanecarboxylic acid synonym: "dioxanecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:46926 ! dioxanes [Term] id: CHEBI:46928 name: ornithine residue synonym: "C5H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:18257 ! ornithine [Term] id: CHEBI:46929 name: ornithyl group synonym: "2,5-diaminopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O" RELATED FORMULA [ChEBI:] synonym: "ornithyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33715 ! N-terminal alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:18257 ! ornithine [Term] id: CHEBI:46930 name: N(2)-ornithino group synonym: "(4-amino-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N(2)-ornithino" RELATED [JCBN:] synonym: "N(alpha)-ornithino" RELATED [ChEBI:] is_a: CHEBI:33713 ! C-terminal alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:18257 ! ornithine [Term] id: CHEBI:46931 name: capsaicinoid def: "A family of aromatic fatty amides produced as secondary metabolites by chilli peppers." [] synonym: "capsaicinoids" RELATED [ChEBI:] is_a: CHEBI:29348 ! fatty amide relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:46932 name: dihydrocapsaicin alt_id: CHEBI:224942 def: "A capsaicinoid that has formula C18H29NO3." [] synonym: "6,7-Dihydrocapsaicin" RELATED [ChemIDplus:] synonym: "8-methyl-N-vanillylnonanamide" RELATED [ChemIDplus:] synonym: "C18H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=XJQPQKLURWNAAH-LILDFLRNCJ" RELATED InChIKey [ChEBI:] synonym: "N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2815150 "Beilstein Registry Number" xref: ChemIDplus:19408-84-5 "CAS Registry Number" is_a: CHEBI:46931 ! capsaicinoid [Term] id: CHEBI:46934 name: N(5)-ornithino group synonym: "(4-amino-4-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N(5)-ornithino" RELATED [JCBN:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:18257 ! ornithine [Term] id: CHEBI:46935 name: N(5)-L-ornithino group synonym: "[(4S)-4-amino-4-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N(5)-L-ornithino" RELATED [JCBN:] is_a: CHEBI:46934 ! N(5)-ornithino group relationship: is_substituent_group_from CHEBI:15729 ! L-ornithine [Term] id: CHEBI:46936 name: nonivamide alt_id: CHEBI:222567 def: "A capsaicinoid that has formula C17H27NO3." [] synonym: "C17H27NO3" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "Hydroxymethoxybenzyl pelargonamide" RELATED [ChemIDplus:] synonym: "InChI=1/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=RGOVYLWUIBMPGK-GPQMBLKYCB" RELATED InChIKey [ChEBI:] synonym: "N-(4-hydroxy-3-methoxybenzyl)nonanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Nonanoyl vanillylamide" RELATED [ChemIDplus:] synonym: "N-Vanillylnonamide" RELATED [ChemIDplus:] synonym: "N-Vanillylpelargonamide" RELATED [ChemIDplus:] synonym: "Pelargonyl vanillylamide" RELATED [ChemIDplus:] synonym: "Pseudocapsaicin" RELATED [ChemIDplus:] synonym: "Vanillyl-N-nonylamide" RELATED [ChemIDplus:] xref: Beilstein:2144300 "Beilstein Registry Number" xref: ChemIDplus:2444-46-4 "CAS Registry Number" is_a: CHEBI:46931 ! capsaicinoid [Term] id: CHEBI:46937 name: QX-314 def: "A monocarboxylic acid amide that has formula C16H27N2O." [] synonym: "2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27N2O" RELATED FORMULA [ChEBI:] synonym: "CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1/fC16H27N2O/h17H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYEBKOFMWAMBFV-AUOAMAEACD" RELATED InChIKey [ChEBI:] xref: Beilstein:3909550 "Beilstein Registry Number" xref: ChemIDplus:21306-56-9 "CAS Registry Number" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:46938 name: zebularine alt_id: CHEBI:615736 def: "A pyrimidine ribonucleoside that has formula C9H12N2O5." [] synonym: "1-beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "1-beta-D-ribofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RPQZTTQVRYEKCR-WCTZXXKLBP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O" RELATED SMILES [ChEBI:] synonym: "pyrimidin-2-one beta-D-ribofuranoside" RELATED [ChemIDplus:] synonym: "pyrimidin-2-one beta-ribofuranoside" RELATED [ChemIDplus:] synonym: "pyrimidin-2-one ribonucleoside" RELATED [ChemIDplus:] synonym: "Zebularine" EXACT [ChemIDplus:] xref: Beilstein:751056 "Beilstein Registry Number" xref: ChemIDplus:3690-10-6 "CAS Registry Number" is_a: CHEBI:39446 ! pyrimidine ribonucleosides [Term] id: CHEBI:46939 name: indolyl carboxylate ester synonym: "indolyl carboxylate esters" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:46940 name: indanes is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:46941 name: oxane def: "A member of the oxanes that has formula C5H10O." [] synonym: "2H-tetrahydropyran" RELATED [ChEBI:] synonym: "C1CCOCC1" RELATED SMILES [ChEBI:] synonym: "C5H10O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHXVGJBLRPWPCS-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Oxacyclohexane" RELATED [ChemIDplus:] synonym: "oxane" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentamethylene oxide" RELATED [ChemIDplus:] synonym: "Tetrahydro-2H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "Tetrahydropyran" RELATED [ChemIDplus:] synonym: "THP" RELATED [ChemIDplus:] xref: Beilstein:102436 "Beilstein Registry Number" xref: ChemIDplus:142-68-7 "CAS Registry Number" xref: NIST Chemistry WebBook:142-68-7 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:46942 ! oxanes [Term] id: CHEBI:46942 name: oxanes synonym: "tetrahydropyrans" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46943 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-(D-galactopyranosyl)benzamide is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:22702 ! benzamides is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:46944 name: cyclobutenone synonym: "cyclobutenones" RELATED [ChEBI:] is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:46945 name: N-acyldiazepane synonym: "N-acyldiazepanes" RELATED [ChEBI:] is_a: CHEBI:38823 ! diazepane is_a: CHEBI:46754 ! hidden amide [Term] id: CHEBI:46946 name: N-sulfonyldiazepane synonym: "N-sulfonyldiazepanes" RELATED [ChEBI:] is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46945 ! N-acyldiazepane [Term] id: CHEBI:46947 name: N-carbonyldiazepane synonym: "N-carbonyldiazepanes" RELATED [ChEBI:] is_a: CHEBI:46945 ! N-acyldiazepane [Term] id: CHEBI:46948 name: diazepanone synonym: "diazepanones" RELATED [ChEBI:] is_a: CHEBI:38823 ! diazepane [Term] id: CHEBI:46949 name: thiadiazepane synonym: "thiadiazepanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:46950 name: sultam def: "A sulfonamide in which the S-N bond is part of a ring." [] synonym: "sultams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:46951 name: 3-(2,3-dihydroxyphenyl)propanoate alt_id: CHEBI:11713 alt_id: CHEBI:19918 synonym: "2,3-Dihydroxyphenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-(2,3-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1/fC9H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZDSXQJWBGMRLU-MKEBJEERCB" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(CCC([O-])=O)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:7374461 "Beilstein Registry Number" xref: ChEBI:c0423 "UM-BBD compID" xref: KEGG COMPOUND:C04044 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:18136 ! 3-(2,3-dihydroxyphenyl)propanoic acid [Term] id: CHEBI:46952 name: oxazinane synonym: "oxazinanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46953 name: alpha-D-galactoside synonym: "alpha-D-galactosides" RELATED [ChEBI:] is_a: CHEBI:20961 ! D-galactoside [Term] id: CHEBI:46954 name: thiazinane synonym: "thiazinanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:46955 name: anthracenes def: "Compounds containing an anthracene skeleton." [] is_a: CHEBI:38032 ! carbotricyclic compound is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:46956 name: thiazolopyridine synonym: "thiazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:46957 name: 3-(2-hydroxyphenyl)propanoate alt_id: CHEBI:11719 alt_id: CHEBI:14578 synonym: "2-Hydroxyphenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-(2-Hydroxyphenyl)propionate" RELATED [UM-BBD:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJBDUOMQLFKVQC-IXJKMYCHCK" RELATED InChIKey [ChEBI:] synonym: "Melilotate" RELATED [ChEBI:] synonym: "Oc1ccccc1CCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3905812 "Beilstein Registry Number" xref: KEGG COMPOUND:C01198 "KEGG COMPOUND" xref: UM-BBD:c0398 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:16104 ! 3-(2-hydroxyphenyl)propanoic acid [Term] id: CHEBI:46958 name: vanillylamine def: "An aralkylamine that has formula C8H11NO2." [] synonym: "4-(aminomethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxybenzylamine" RELATED [ChEBI:] synonym: "C8H11NO2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CN)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WRPWWVNUCXQDQV-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1618874 "Beilstein Registry Number" xref: ChemIDplus:1196-92-5 "CAS Registry Number" is_a: CHEBI:18000 ! aralkylamine relationship: has_functional_parent CHEBI:18353 ! vanillyl alcohol [Term] id: CHEBI:46959 name: N-acylazetidine synonym: "N-acylazetidines" RELATED [ChEBI:] is_a: CHEBI:38777 ! azetidines [Term] id: CHEBI:4696 name: donepezil hydrochloride def: "Donepezil hydrochloride is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine." [] synonym: "(+-)-2-((1-Benzyl-4-piperidyl)methyl)-5,6-dimethoxy-1-indanone hydrochloride" RELATED [ChemIDplus:] synonym: "1-Benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hcl" RELATED [ChemIDplus:] synonym: "1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "C24H29NO3.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "Donepezil HCl" RELATED [ChemIDplus:] synonym: "Donepezil hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Donepezil hydrochloride" EXACT [ChemIDplus:] synonym: "InChI=1/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H/fC24H29NO3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XWAIAVWHZJNZQQ-FTBWJZELCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:7062905 "Beilstein Registry Number" xref: ChemIDplus:120011-70-3 "CAS Registry Number" xref: DrugBank:DB00843 "DrugBank" xref: KEGG DRUG:120011-70-3 "CAS Registry Number" xref: KEGG DRUG:D00670 "KEGG DRUG" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:3992 ! cyclic ketone relationship: has_parent_hydride CHEBI:37910 ! indene relationship: has_part CHEBI:53289 ! donepezil relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:46960 name: dTMP(-) def: "A thymidine 5'-monophosphate that has formula C10H14N2O8P." [] synonym: "5'-O-(hydroxyphosphinato)thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-1/t6-,7+,8+/m0/s1/fC10H14N2O8P/h11,16H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYOZYWVXFNDGLU-SONZMCPLDB" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-(hydrogen phosphate)" RELATED [CBN:] synonym: "thymidine 5'-phosphate(1-)" RELATED [ChEBI:] xref: Beilstein:4159138 "Beilstein Registry Number" xref: Beilstein:7727735 "Beilstein Registry Number" is_a: CHEBI:15245 ! thymidine 5'-monophosphate relationship: is_conjugate_acid_of CHEBI:26999 ! dTMP(2-) relationship: is_conjugate_base_of CHEBI:17013 ! dTMP [Term] id: CHEBI:46961 name: phytosphingosine alt_id: CHEBI:26123 alt_id: CHEBI:31999 alt_id: CHEBI:500148 def: "A sphingoid that has formula C18H39NO3." [] synonym: "(2S,3S,4R)-2-aminooctadecane-1,3,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-D-Hydroxysphinganine" RELATED [KEGG COMPOUND:] synonym: "C18H39NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AERBNCYCJBRYDG-KSZLIROEBM" RELATED InChIKey [ChEBI:] synonym: "Phytosphingosine" EXACT [KEGG COMPOUND:] xref: Beilstein:1725301 "Beilstein Registry Number" xref: ChemIDplus:554-62-1 "CAS Registry Number" xref: KEGG COMPOUND:554-62-1 "CAS Registry Number" xref: KEGG COMPOUND:C12144 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01030001 "LIPID MAPS instance" is_a: CHEBI:35785 ! sphingoid relationship: has_functional_parent CHEBI:16566 ! sphinganine [Term] id: CHEBI:46962 name: cis-sphingosine def: "A sphing-4-enine that has formula C18H37NO2." [] synonym: "(2S,3R,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4Z)-sphing-4-enine" EXACT IUPAC_NAME [IUPAC:] synonym: "(4Z)-sphingenine" RELATED [CBN:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C/[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "cis-4-sphingenine" RELATED [CBN:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-QOQDJSECBS" RELATED InChIKey [ChEBI:] xref: Beilstein:5739303 "Beilstein Registry Number" is_a: CHEBI:26743 ! sphing-4-enine relationship: is_enantiomer_of CHEBI:45719 ! (2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol [Term] id: CHEBI:46963 name: 2-aminooctadecene-1,3-diol is_a: CHEBI:22501 ! aminodiol is_a: CHEBI:35785 ! sphingoid [Term] id: CHEBI:46964 name: 2-aminooctadec-4-ene-1,3-diol def: "A 2-aminooctadecene-1,3-diol that has formula C18H37NO2." [] synonym: "2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-UHFFFAOYAT" RELATED InChIKey [ChEBI:] is_a: CHEBI:46963 ! 2-aminooctadecene-1,3-diol [Term] id: CHEBI:46965 name: (2R,3S)-2-aminooctadec-4-ene-1,3-diol def: "A 2-aminooctadec-4-ene-1,3-diol that has formula C18H37NO2." [] synonym: "(2R,3S)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-MSOLQXFVBC" RELATED InChIKey [ChEBI:] xref: Beilstein:8112208 "Beilstein Registry Number" is_a: CHEBI:46964 ! 2-aminooctadec-4-ene-1,3-diol relationship: is_enantiomer_of CHEBI:26743 ! sphing-4-enine [Term] id: CHEBI:46966 name: 2-amino-1-hydroxyoctadecan-3-one def: "A sphingoid that has formula C18H37NO2." [] synonym: "1-hydroxy-2-amino-3-oxo-octadecane" RELATED [ChemIDplus:] synonym: "2-amino-1-hydroxy-3-octadecanone" RELATED [ChemIDplus:] synonym: "2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ketosphinganine" RELATED [ChemIDplus:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KBUNOSOGGAARKZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "ketodihydrosphingosine" RELATED [ChemIDplus:] xref: Beilstein:1874784 "Beilstein Registry Number" xref: ChemIDplus:16105-69-4 "CAS Registry Number" is_a: CHEBI:35785 ! sphingoid [Term] id: CHEBI:46967 name: (2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol def: "A (2R,3S)-2-aminooctadec-4-ene-1,3-diol that has formula C18H37NO2." [] synonym: "(2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWUZIQQURGPMPG-MCXRAWCPBN" RELATED InChIKey [ChEBI:] xref: Beilstein:4352185 "Beilstein Registry Number" is_a: CHEBI:46965 ! (2R,3S)-2-aminooctadec-4-ene-1,3-diol relationship: is_enantiomer_of CHEBI:16393 ! sphingosine [Term] id: CHEBI:46968 name: 2-aminooctadecane-1,3-diol alt_id: CHEBI:150436 def: "An aminodiol that has formula C18H39NO2." [] synonym: "2-aminooctadecane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H39NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OTKJDMGTUTTYMP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:1772584 "Beilstein Registry Number" is_a: CHEBI:22501 ! aminodiol is_a: CHEBI:35785 ! sphingoid [Term] id: CHEBI:46969 name: benzoxazine synonym: "benzoxazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46970 name: phytosphingosine 1-phosphate def: "A phosphosphingolipid that has formula C18H40NO6P." [] synonym: "(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H40NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1/f/h22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYGOSKULTISFCW-KNKZTAALDB" RELATED InChIKey [ChEBI:] xref: Beilstein:8657010 "Beilstein Registry Number" is_a: CHEBI:35786 ! phosphosphingolipid relationship: has_functional_parent CHEBI:46961 ! phytosphingosine [Term] id: CHEBI:46971 name: vetispiradiene alt_id: CHEBI:27285 alt_id: CHEBI:32294 def: "A vetispirane that has formula C15H24." [] synonym: "(2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCC=C(C)[C@]11CC[C@@H](C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEZDOYDDKIHCLM-QLFBSQMIBZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C12142 "KEGG COMPOUND" is_a: CHEBI:35189 ! sesquiterpene is_a: CHEBI:36754 ! vetispirane relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:46972 name: sulfanediylbis(methylene) group synonym: "-CH2-S-CH2-" RELATED [IUPAC:] synonym: "C2H4S" RELATED FORMULA [ChEBI:] synonym: "sulfanediylbis(methylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfanediyldimethylene" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:17437 ! dimethyl sulfide [Term] id: CHEBI:46973 name: oxybis(methylene) group synonym: "-CH2-O-CH2-" RELATED [IUPAC:] synonym: "C2H4O" RELATED FORMULA [ChEBI:] synonym: "oxybis(methylene)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:28887 ! dimethyl ether [Term] id: CHEBI:46974 name: 1,2-thiazine synonym: "1,2-thiazines" RELATED [ChEBI:] is_a: CHEBI:38326 ! thiazine [Term] id: CHEBI:46975 name: 1,3-thiazine synonym: "1,3-thiazines" RELATED [ChEBI:] is_a: CHEBI:38326 ! thiazine [Term] id: CHEBI:46976 name: 1,4-thiazine synonym: "1,4-thiazines" RELATED [ChEBI:] is_a: CHEBI:38326 ! thiazine [Term] id: CHEBI:46977 name: thienothiazine synonym: "thienothiazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:46978 name: thiazinemonocarboxylic acid synonym: "thiazinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38326 ! thiazine [Term] id: CHEBI:46979 name: N-acetylsphingosine alt_id: CHEBI:276327 def: "A N-acylsphingosine that has formula C20H39NO3." [] synonym: "C2-ceramide" RELATED [ChEBI:] synonym: "C20H39NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BLTCBVOJNNKFKC-LWAAKJTMDK" RELATED InChIKey [ChEBI:] synonym: "N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1728870 "Beilstein Registry Number" xref: ChemIDplus:3102-57-6 "CAS Registry Number" is_a: CHEBI:52639 ! N-acylsphingosine [Term] id: CHEBI:46980 name: pyrimidobenzothiazine synonym: "pyrimidobenzothiazines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:46981 name: N-acetylsphingosine 1-phosphate def: "A ceramide 1-phosphate that has formula C20H40NO6P." [] synonym: "(1S,2R,3E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2-ceramide 1-phosphate" RELATED [ChEBI:] synonym: "C20H40NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1/f/h21,24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=HWPZKJVGDYNEAW-BHDAJGJEDK" RELATED InChIKey [ChEBI:] xref: Beilstein:8172162 "Beilstein Registry Number" is_a: CHEBI:16197 ! ceramide 1-phosphate relationship: has_functional_parent CHEBI:46979 ! N-acetylsphingosine [Term] id: CHEBI:46982 name: aldehydo-arabinose synonym: "aldehydo-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "rel-(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] xref: Beilstein:8911327 "Beilstein Registry Number" is_a: CHEBI:22599 ! arabinose [Term] id: CHEBI:46983 name: aldehydo-D-arabinose def: "An aldehydo-arabinose that has formula C5H10O5." [] synonym: "(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "D-arabinose" RELATED [ChemIDplus:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-WDCZJNDABW" RELATED InChIKey [ChEBI:] xref: Beilstein:1723079 "Beilstein Registry Number" xref: Beilstein:5244984 "Beilstein Registry Number" xref: ChemIDplus:10323-20-3 "CAS Registry Number" xref: Gmelin:1603913 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10323-20-3 "CAS Registry Number" is_a: CHEBI:17108 ! D-arabinose is_a: CHEBI:46982 ! aldehydo-arabinose relationship: is_enantiomer_of CHEBI:6182 ! aldehydo-L-arabinose [Term] id: CHEBI:46984 name: benzimidazolamine pesticide synonym: "aminobenzimidazole pesticide" RELATED [ChEBI:] synonym: "benzimidazolamine pesticides" RELATED [ChEBI:] is_a: CHEBI:39365 ! organonitrogen pesticide [Term] id: CHEBI:46985 name: thienopyrroloimidazole synonym: "thienopyrroloimidazoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:46986 name: azepanes is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46987 name: alpha-L-arabinopyranose alt_id: CHEBI:10420 alt_id: CHEBI:40820 alt_id: CHEBI:543311 def: "A L-arabinopyranose that has formula C5H10O5." [] synonym: "alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-L-ARABINOSE" RELATED [PDBeChem:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-QMKXCQHVBW" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1722189 "Beilstein Registry Number" xref: Gmelin:1006485 "Gmelin Registry Number" xref: KEGG COMPOUND:C02479 "KEGG COMPOUND" xref: PDBeChem:ARA "PDBeChem" is_a: CHEBI:17535 ! L-arabinopyranose relationship: is_enantiomer_of CHEBI:46995 ! alpha-D-arabinopyranose [Term] id: CHEBI:46988 name: 4-amino-4-deoxyarabinose synonym: "4-amino-4-deoxy-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-4-deoxyarabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ara4N" RELATED [ChEBI:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:33406-49-4 "CAS Registry Number" is_a: CHEBI:46989 ! pentosamine relationship: has_functional_parent CHEBI:22599 ! arabinose [Term] id: CHEBI:46989 name: pentosamine is_a: CHEBI:28963 ! amino sugar [Term] id: CHEBI:46990 name: 4-amino-4-deoxy-L-arabinose synonym: "4-amino-4-deoxy-L-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "L-Ara4N" RELATED [ChEBI:] is_a: CHEBI:46988 ! 4-amino-4-deoxyarabinose relationship: has_functional_parent CHEBI:30849 ! L-arabinose [Term] id: CHEBI:46991 name: 4-amino-4-deoxy-L-arabinopyranose def: "A 4-amino-4-deoxy-L-arabinose that has formula C5H11NO4." [] synonym: "4-amino-4-deoxy-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEVMNXDFKAZCIM-HWQSCIPKBU" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:46990 ! 4-amino-4-deoxy-L-arabinose relationship: has_functional_parent CHEBI:17535 ! L-arabinopyranose [Term] id: CHEBI:46992 name: 4-amino-4-deoxy-alpha-L-arabinopyranose def: "A 4-amino-4-deoxy-L-arabinopyranose that has formula C5H11NO4." [] synonym: "4-amino-4-deoxy-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Ara4N" RELATED [ChEBI:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEVMNXDFKAZCIM-QMKXCQHVBD" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:46991 ! 4-amino-4-deoxy-L-arabinopyranose relationship: has_functional_parent CHEBI:46987 ! alpha-L-arabinopyranose [Term] id: CHEBI:46993 name: 4-amino-4-deoxy-beta-L-arabinopyranose def: "A 4-amino-4-deoxy-L-arabinopyranose that has formula C5H11NO4." [] synonym: "4-amino-4-deoxy-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Ara4N" RELATED [ChEBI:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OEVMNXDFKAZCIM-KLVWXMOXBI" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:46991 ! 4-amino-4-deoxy-L-arabinopyranose relationship: has_functional_parent CHEBI:40886 ! beta-L-arabinopyranose [Term] id: CHEBI:46994 name: D-arabinopyranose def: "A D-arabinose that has formula C5H10O5." [] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-ZRMNMSDTBY" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1COC(O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2039533 "Beilstein Registry Number" is_a: CHEBI:17108 ! D-arabinose [Term] id: CHEBI:469948 name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid alt_id: CHEBI:40171 is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46794 ! pyrrolidinedicarboxylic acid [Term] id: CHEBI:46995 name: alpha-D-arabinopyranose def: "A D-arabinopyranose that has formula C5H10O5." [] synonym: "alpha-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-MBMOQRBOBS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1722184 "Beilstein Registry Number" xref: Gmelin:363950 "Gmelin Registry Number" is_a: CHEBI:46994 ! D-arabinopyranose relationship: is_enantiomer_of CHEBI:46987 ! alpha-L-arabinopyranose [Term] id: CHEBI:46996 name: beta-D-arabinopyranose def: "A D-arabinopyranose that has formula C5H10O5." [] synonym: "beta-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-SQOUGZDYBD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1722182 "Beilstein Registry Number" xref: Gmelin:1043744 "Gmelin Registry Number" is_a: CHEBI:46994 ! D-arabinopyranose relationship: is_enantiomer_of CHEBI:40886 ! beta-L-arabinopyranose [Term] id: CHEBI:46997 name: L-ribose synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "L-Rib" RELATED [JCBN:] synonym: "L-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ribose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33942 ! ribose [Term] id: CHEBI:46998 name: ribofuranose synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "rel-(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "ribofuranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33942 ! ribose [Term] id: CHEBI:47 name: (+)-syringaresinol alt_id: CHEBI:404619 def: "A syringaresinol that has formula C22H26O8." [] synonym: "(+)-Syringaresinol" EXACT [KEGG COMPOUND:] synonym: "(7alpha,7'alpha,8alpha,8'alpha)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C22H26O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOWMJRJXZMEZLD-HCIHMXRSBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21453-69-0 "CAS Registry Number" xref: KEGG COMPOUND:21453-69-0 "CAS Registry Number" xref: KEGG COMPOUND:C10889 "KEGG COMPOUND" is_a: CHEBI:49211 ! syringaresinol relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: is_enantiomer_of CHEBI:49212 ! (-)-syringaresinol [Term] id: CHEBI:470 name: 1'-acetoxyeugenol acetate alt_id: CHEBI:278926 def: "An acetate ester that has formula C14H16O5." [] synonym: "(1S)-1-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1'-Acetoxyeugenol acetate" EXACT [KEGG COMPOUND:] synonym: "4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate" RELATED [ChemIDplus:] synonym: "C14H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKRBAUXTIWONOV-LBPRGKRZBP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53890-24-7 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:4917 ! eugenol [Term] id: CHEBI:47000 name: L-ribofuranose def: "A ribofuranose that has formula C5H10O5." [] synonym: "(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-OWMBCFKOBZ" RELATED InChIKey [ChEBI:] synonym: "L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1904879 "Beilstein Registry Number" is_a: CHEBI:46997 ! L-ribose is_a: CHEBI:46998 ! ribofuranose [Term] id: CHEBI:47002 name: beta-D-ribose alt_id: CHEBI:41023 alt_id: CHEBI:47001 def: "A D-ribofuranose that has formula C5H10O5." [] synonym: "beta-D-Rib" RELATED [JCBN:] synonym: "beta-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-RIBOFURANOSYL" RELATED [PDBeChem:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-TXICZTDVBF" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1722194 "Beilstein Registry Number" xref: Beilstein:4291150 "Beilstein Registry Number" xref: Gmelin:396976 "Gmelin Registry Number" xref: PDBeChem:BDR "PDBeChem" is_a: CHEBI:47013 ! D-ribofuranose relationship: is_enantiomer_of CHEBI:47005 ! beta-L-ribose [Term] id: CHEBI:47003 name: leucine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:47004 name: alpha-L-ribose def: "A L-ribofuranose that has formula C5H10O5." [] synonym: "alpha-L-Rib" RELATED [JCBN:] synonym: "alpha-L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-NEEWWZBLBR" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8977514 "Beilstein Registry Number" is_a: CHEBI:47000 ! L-ribofuranose relationship: is_enantiomer_of CHEBI:45506 ! alpha-D-ribose [Term] id: CHEBI:47005 name: beta-L-ribose def: "A L-ribofuranose that has formula C5H10O5." [] synonym: "beta-L-Rib" RELATED [JCBN:] synonym: "beta-L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-FCAWWPLPBF" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1904882 "Beilstein Registry Number" is_a: CHEBI:47000 ! L-ribofuranose relationship: is_enantiomer_of CHEBI:47002 ! beta-D-ribose [Term] id: CHEBI:47006 name: D-ribopyranose def: "A ribopyranose that has formula C5H10O5." [] synonym: "(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-SOOFDHNKBT" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1COC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1560983 "Beilstein Registry Number" is_a: CHEBI:16988 ! D-ribose is_a: CHEBI:47007 ! ribopyranose [Term] id: CHEBI:47007 name: ribopyranose synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "rel-(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "ribopyranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33942 ! ribose [Term] id: CHEBI:47008 name: alpha-D-ribopyranose def: "A D-ribopyranose that has formula C5H10O5." [] synonym: "alpha-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-AIHAYLRMBK" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1722187 "Beilstein Registry Number" is_a: CHEBI:47006 ! D-ribopyranose relationship: is_enantiomer_of CHEBI:47011 ! alpha-L-ribopyranose [Term] id: CHEBI:47009 name: decahydroquinoline alkaloid synonym: "decahydroquinoline alkaloid" EXACT [ChEBI:] synonym: "decahydroquinoline alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:47010 name: L-ribopyranose def: "A ribopyranose that has formula C5H10O5." [] synonym: "(3S,4S,5S)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-OWMBCFKOBX" RELATED InChIKey [ChEBI:] synonym: "L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@H]1COC(O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1904860 "Beilstein Registry Number" is_a: CHEBI:46997 ! L-ribose is_a: CHEBI:47007 ! ribopyranose [Term] id: CHEBI:47011 name: alpha-L-ribopyranose def: "A L-ribopyranose that has formula C5H10O5." [] synonym: "alpha-L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-NEEWWZBLBP" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2039535 "Beilstein Registry Number" is_a: CHEBI:47010 ! L-ribopyranose relationship: is_enantiomer_of CHEBI:47008 ! alpha-D-ribopyranose [Term] id: CHEBI:47012 name: beta-L-ribopyranose def: "A L-ribopyranose that has formula C5H10O5." [] synonym: "beta-L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-FCAWWPLPBD" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2039536 "Beilstein Registry Number" xref: Gmelin:1043747 "Gmelin Registry Number" is_a: CHEBI:47010 ! L-ribopyranose relationship: is_enantiomer_of CHEBI:27476 ! beta-D-ribopyranose [Term] id: CHEBI:47013 name: D-ribofuranose alt_id: CHEBI:4233 alt_id: CHEBI:46999 alt_id: CHEBI:585822 def: "A ribofuranose that has formula C5H10O5." [] synonym: "(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-SOOFDHNKBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1904878 "Beilstein Registry Number" xref: Gmelin:364108 "Gmelin Registry Number" xref: KEGG COMPOUND:50-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C00121 "KEGG COMPOUND" xref: Patent:US2152662 "Patent" is_a: CHEBI:16988 ! D-ribose is_a: CHEBI:46998 ! ribofuranose [Term] id: CHEBI:47014 name: aldehydo-D-ribose def: "An aldehydo-ribose that has formula C5H10O5." [] synonym: "(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde" RELATED [ChemIDplus:] synonym: "D-ribose" RELATED [ChemIDplus:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-LMVFSUKVBD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1723081 "Beilstein Registry Number" xref: ChemIDplus:50-69-1 "CAS Registry Number" xref: Gmelin:240736 "Gmelin Registry Number" is_a: CHEBI:16988 ! D-ribose is_a: CHEBI:47024 ! aldehydo-ribose relationship: is_enantiomer_of CHEBI:47015 ! aldehydo-L-ribose [Term] id: CHEBI:47015 name: aldehydo-L-ribose def: "An aldehydo-ribose that has formula C5H10O5." [] synonym: "(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-L-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-MROZADKFBH" RELATED InChIKey [ChEBI:] synonym: "L-ribose" RELATED [ChemIDplus:] xref: Beilstein:1723084 "Beilstein Registry Number" xref: ChemIDplus:24259-59-4 "CAS Registry Number" xref: Gmelin:1925938 "Gmelin Registry Number" is_a: CHEBI:46997 ! L-ribose is_a: CHEBI:47024 ! aldehydo-ribose relationship: is_enantiomer_of CHEBI:47014 ! aldehydo-D-ribose [Term] id: CHEBI:47016 name: tetrahydrofuranone synonym: "tetrahydrofuranones" RELATED [ChEBI:] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47017 name: tetrahydrofuranol synonym: "tetrahydrofuranols" RELATED [ChEBI:] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47018 name: monohydroxytetrahydrofuran synonym: "monohydroxytetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:47017 ! tetrahydrofuranol [Term] id: CHEBI:47019 name: dihydroxytetrahydrofuran synonym: "dihydroxytetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:47017 ! tetrahydrofuranol [Term] id: CHEBI:47020 name: tetrahydrofuryl ester synonym: "tetrahydrofuryl esters" RELATED [ChEBI:] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47021 name: aryltetrahydrofuran synonym: "aryltetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47022 name: tetrahydrofurandione synonym: "tetrahydrofurandiones" RELATED [ChEBI:] is_a: CHEBI:47016 ! tetrahydrofuranone [Term] id: CHEBI:47023 name: alkyltetrahydrofuran synonym: "alkyltetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47024 name: aldehydo-ribose synonym: "aldehydo-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] xref: Beilstein:9914873 "Beilstein Registry Number" is_a: CHEBI:33942 ! ribose [Term] id: CHEBI:47025 name: UDP-4-amino-4-deoxy-beta-L-arabinopyranose def: "A UDP-amino sugar that has formula C14H23N3O15P2." [] synonym: "C14H23N3O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1/f/h16,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWBAKYBSWHQNMQ-VMLDNRLTDD" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "UDP-beta-L-Ara4N" RELATED [ChEBI:] synonym: "uridine 5'-[3-(4-amino-4-deoxy-beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:46993 ! 4-amino-4-deoxy-beta-L-arabinopyranose relationship: is_conjugate_acid_of CHEBI:58708 ! UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-) [Term] id: CHEBI:47026 name: diselenide def: "Compounds having the structure RSe2R, with R =/= H." [] synonym: "diselenide" EXACT [ChEBI:] synonym: "diselenides" RELATED [ChEBI:] is_a: CHEBI:26628 ! selenium molecular entity [Term] id: CHEBI:47027 name: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose def: "A UDP-amino sugar that has formula C15H23N3O16P2." [] synonym: "[H]C(=O)N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1/f/h16-17,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=QGYFHZBDXXNYAX-MDCXNLOSDP" RELATED InChIKey [ChEBI:] synonym: "UDP-beta-L-Ara4FN" RELATED [ChEBI:] synonym: "uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 5'-diphospho-beta-(4-deoxy-4-formamido-L-arabinose)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C16154 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:47025 ! UDP-4-amino-4-deoxy-beta-L-arabinopyranose relationship: is_conjugate_acid_of CHEBI:58709 ! UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-) [Term] id: CHEBI:47028 name: UDP-beta-L-threo-pentopyranos-4-ulose def: "A UDP-sugar that has formula C14H20N2O16P2." [] synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1/f/h15,24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=URJZIQLTPCJVMW-FTLZOGTNDG" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "UDP-4''-ketopentose" RELATED [KEGG COMPOUND:] synonym: "UDP-L-Ara4O" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-(beta-L-threo-pentapyranosyl-4''-ulose diphosphate)" RELATED [ChEBI:] synonym: "uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose)" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C16155 "KEGG COMPOUND" is_a: CHEBI:17297 ! UDP-sugar relationship: is_conjugate_acid_of CHEBI:58710 ! UDP-beta-L-threo-pentopyranos-4-ulose(2-) [Term] id: CHEBI:47029 name: thienoimidazole synonym: "thienoimidazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:47030 name: tetrahydrofurylmethyl ester synonym: "tetrahydrofurylmethyl esters" RELATED [ChEBI:] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47031 name: LL-2,6-diaminopimelate(2-) alt_id: CHEBI:13192 alt_id: CHEBI:21428 def: "A 2,6-diaminopimelate(2-) that has formula C7H12N2O4." [] synonym: "(2S,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-2,6-diaminopimelate(2-)" RELATED [ChEBI:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5-/m0/s1/fC7H12N2O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GMKMEZVLHJARHF-ZWBSKUFSDN" RELATED InChIKey [ChEBI:] synonym: "LL-2,6-diaminoheptanedioate" RELATED [UniProt:] synonym: "LL-2,6-diaminopimelate" RELATED [ChEBI:] synonym: "N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:C00666 "KEGG COMPOUND" is_a: CHEBI:23671 ! 2,6-diaminopimelate(2-) relationship: is_conjugate_base_of CHEBI:16026 ! LL-2,6-diaminopimelic acid [Term] id: CHEBI:47032 name: 1,4-dioxane alt_id: CHEBI:34064 alt_id: CHEBI:41951 alt_id: CHEBI:46925 alt_id: CHEBI:568522 def: "A dioxane that has formula C4H8O2." [] synonym: "1,4-DIETHYLENE DIOXIDE" RELATED [PDBeChem:] synonym: "1,4-dioxacyclohexane" RELATED [ChemIDplus:] synonym: "1,4-Dioxan" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dioxane" EXACT [KEGG COMPOUND:] synonym: "C1COCCO1" RELATED SMILES [ChEBI:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "di(ethylene oxide)" RELATED [ChemIDplus:] synonym: "Dioxan-1,4" RELATED [ChemIDplus:] synonym: "dioxane-1,4" RELATED [ChemIDplus:] synonym: "glycol ethylene ether" RELATED [ChemIDplus:] synonym: "InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHBNJHYFVUHQT-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "p-Dioxane" RELATED [KEGG COMPOUND:] synonym: "tetrahydro-1,4-dioxin" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-p-dioxin" RELATED [ChemIDplus:] synonym: "tetrahydro-para-dioxin" RELATED [ChemIDplus:] xref: Beilstein:102551 "Beilstein Registry Number" xref: ChemIDplus:123-91-1 "CAS Registry Number" xref: KEGG COMPOUND:123-91-1 "CAS Registry Number" xref: KEGG COMPOUND:C14440 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-91-1 "CAS Registry Number" xref: PDBeChem:DIO "PDBeChem" is_a: CHEBI:46923 ! dioxane [Term] id: CHEBI:47033 name: antiaromatic annulene synonym: "antiaromatic annulenes" RELATED [ChEBI:] is_a: CHEBI:33662 ! annulene [Term] id: CHEBI:47034 name: [8]annulene synonym: "C1=C/C=C\\C=C/C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=KDUIUFJBNGTBMD-BONZMOEMBR" RELATED InChIKey [ChEBI:] is_a: CHEBI:47033 ! antiaromatic annulene [Term] id: CHEBI:47035 name: A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1) def: "An expanded porphyrin that has formula C82H72N4." [] synonym: "(2E,7Z,11E,17E,22Z,26E)-7,22-diphenyl-2,12,17,27-tetrakis(2,4,6-trimethylphenyl)-33,34,37,38-tetraazaheptacyclo[26.2.2.2(13,16).1(3,6).1(8,11).1(18,21).1(23,26)]octatriaconta-1(30),2,4,6(38),7,9,11,13,15,17,19,21(34),22,24,26,28,31,35-octadecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C82H72N4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)-c1c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C82H72N4/c1-47-39-51(5)73(52(6)40-47)79-61-23-25-62(26-24-61)80(74-53(7)41-48(2)42-54(74)8)70-37-33-67(85-70)78(60-21-17-14-18-22-60)68-34-38-72(86-68)82(76-57(11)45-50(4)46-58(76)12)64-29-27-63(28-30-64)81(75-55(9)43-49(3)44-56(75)10)71-36-32-66(84-71)77(59-19-15-13-16-20-59)65-31-35-69(79)83-65/h13-46,83,86H,1-12H3/b77-65-,77-66-,78-67-,78-68-,79-61-,79-69+,80-62-,80-70+,81-63-,81-71+,82-64-,82-72+" RELATED InChI [ChEBI:] synonym: "InChIKey=LRCARASSIHYXNY-PNIUQBLJBD" RELATED InChIKey [ChEBI:] is_a: CHEBI:47884 ! expanded porphyrin [Term] id: CHEBI:47037 name: cyclic purine dinucleotide synonym: "cyclic purine dinucleotide" EXACT [ChEBI:] synonym: "cyclic purine dinucleotides" RELATED [ChEBI:] is_a: CHEBI:36982 ! cyclic purine nucleotide [Term] id: CHEBI:47038 name: pentapyrrole synonym: "pentapyrroles" RELATED [ChEBI:] is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:47039 name: 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate def: "A polyprenyl glycosyl phosphate that has formula C60H100NO7P." [] synonym: "4-amino-4-deoxy-1-O-(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1/f/h64H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAFPKKRTAQMYMS-ZMTQQJPSDH" RELATED InChIKey [ChEBI:] synonym: "Undecaprenyl phosphate alpha-L-Ara4N" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C16157 "KEGG COMPOUND" is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate relationship: has_functional_parent CHEBI:16591 ! undecaprenol relationship: has_functional_parent CHEBI:46992 ! 4-amino-4-deoxy-alpha-L-arabinopyranose relationship: is_tautomer_of CHEBI:58711 ! 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate [Term] id: CHEBI:47040 name: lipid A def: "The glycolipid moiety of bacterial lipopolysaccharide." [] synonym: "2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C94H178N2O25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1/f/h95-96,107-108,110-111H" RELATED InChI [ChEBI:] synonym: "InChIKey=GZQKNULLWNGMCW-DKVPXACDDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4305149 "Beilstein Registry Number" is_a: CHEBI:25051 ! lipid As relationship: is_conjugate_acid_of CHEBI:58712 ! lipid A(4-) [Term] id: CHEBI:47041 name: tetrahydroxytetrahydrofuran synonym: "tetrahydroxytetrahydrofurans" RELATED [ChEBI:] is_a: CHEBI:47017 ! tetrahydrofuranol [Term] id: CHEBI:47042 name: hydroxycalciol synonym: "hydroxycalciol" EXACT [ChEBI:] synonym: "hydroxycalciols" RELATED [ChEBI:] synonym: "hydroxycholecalciferol" RELATED [ChEBI:] synonym: "hydroxycholecalciferols" RELATED [ChEBI:] is_a: CHEBI:36853 ! hydroxy seco-steroid relationship: has_functional_parent CHEBI:28940 ! calciol [Term] id: CHEBI:47045 name: N-[(2Z)-5-\{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:47046 name: 1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one is_a: CHEBI:26921 ! tetrahydropyridine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:4705 name: double-stranded DNA synonym: "C10H17O8PR2(C5H8O5PR)n.C10H17O7PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Double-stranded DNA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00434 "KEGG COMPOUND" is_a: CHEBI:16991 ! deoxyribonucleic acid [Term] id: CHEBI:47050 name: [(2S,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-(\{11-[(4aS)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]undecyl}oxy)anilinato(2-)][(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:48576 ! bipiperidines is_a: CHEBI:48835 ! phenanthrolines [Term] id: CHEBI:470546 name: (E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide alt_id: CHEBI:47179 is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:470689 name: 3-(\{3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid alt_id: CHEBI:46276 is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:48436 ! thiophenecarboxylic acid [Term] id: CHEBI:47073 name: (2R,4R)-N(1)-(4-chlorophenyl)-N(2)-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-4-methoxypyrrolidine-1,2-dicarboxamide is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:47077 name: dibromomethane def: "A bromomethane that has formula CH2Br2." [] synonym: "[H]C([H])(Br)Br" RELATED SMILES [ChEBI:] synonym: "CH2Br2" RELATED [NIST Chemistry WebBook:] synonym: "CH2Br2" RELATED FORMULA [ChEBI:] synonym: "Dibrommethan" RELATED [ChEBI:] synonym: "DIBROMOMETHANE" EXACT [PDBeChem:] synonym: "dibromomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2Br2/c2-1-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FJBFPHVGVWTDIP-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Methylenbromid" RELATED [ChEBI:] synonym: "methylene bromide" RELATED [ChemIDplus:] synonym: "methylene dibromide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:969143 "Beilstein Registry Number" xref: ChemIDplus:74-95-3 "CAS Registry Number" xref: Gmelin:25649 "Gmelin Registry Number" xref: NIST Chemistry WebBook:74-95-3 "CAS Registry Number" xref: PDBeChem:2BM "PDBeChem" is_a: CHEBI:39278 ! bromomethanes [Term] id: CHEBI:470782 name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide alt_id: CHEBI:39727 is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:4708 name: doxazosin alt_id: CHEBI:133373 def: "A N-acylpiperazine that has formula C23H25N5O5." [] synonym: "1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin" RELATED [ChemIDplus:] synonym: "1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin" RELATED [ChemIDplus:] synonym: "2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H25N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4" RELATED SMILES [ChEBI:] synonym: "doxazosin" RELATED INN [WHO MedNet:] synonym: "Doxazosin" EXACT [KEGG COMPOUND:] synonym: "doxazosina" RELATED INN [WHO MedNet:] synonym: "doxazosine" RELATED INN [WHO MedNet:] synonym: "doxazosinum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/f/h24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RUZYUOTYCVRMRZ-PECIQRARCR" RELATED InChIKey [ChEBI:] xref: Beilstein:731849 "Beilstein Registry Number" xref: ChemIDplus:74191-85-8 "CAS Registry Number" xref: DrugBank:DB00590 "DrugBank" xref: KEGG COMPOUND:C06970 "KEGG COMPOUND" xref: KEGG DRUG:D07874 "KEGG DRUG" xref: Patent:DE2847623 "Patent" xref: Patent:US4188390 "Patent" is_a: CHEBI:38530 ! quinazolines is_a: CHEBI:46844 ! N-acylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:50471 ! primary arylamine relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist [Term] id: CHEBI:47083 name: 2-chlorophenol alt_id: CHEBI:278653 alt_id: CHEBI:30398 alt_id: CHEBI:34271 alt_id: CHEBI:47081 def: "A 2-halophenol that has formula C6H5ClO." [] synonym: "2-Chloro-1-hydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "2-CHLOROPHENOL" EXACT [PDBeChem:] synonym: "2-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ISPYQTSUDJAMAB-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "o-chlorophenol" RELATED [ChEBI:] synonym: "Oc1ccccc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:1905114 "Beilstein Registry Number" xref: ChemIDplus:95-57-8 "CAS Registry Number" xref: Gmelin:2999 "Gmelin Registry Number" xref: KEGG COMPOUND:C14219 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-57-8 "CAS Registry Number" xref: PDBeChem:2CH "PDBeChem" is_a: CHEBI:38857 ! monochlorophenol is_a: CHEBI:53291 ! 2-halophenol [Term] id: CHEBI:4709 name: doxazosin mesylate def: "A methanesulfonate salt that has formula C23H25N5O5.CH4SO3." [] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulfonate" RELATED [ChemIDplus:] synonym: "2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4" RELATED SMILES [ChEBI:] synonym: "C23H25N5O5.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)/fC23H25N5O5.CH3O3S.H/h24H2;;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJECBOKJABCYMF-XPNJBFDMCO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77883-43-3 "CAS Registry Number" xref: DrugBank:DB00590 "DrugBank" xref: KEGG DRUG:D00608 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:4708 ! doxazosin [Term] id: CHEBI:47098 name: 2-[N(2)-\{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-N(5)-carbamoyl-L-ornithyl-L-valyl-N(5)-(diaminomethyl)-L-ornithyl]-1,3-thiazole is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:4710 name: doxepin def: "A dibenzooxepine that has formula C19H21NO." [] synonym: "3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H21NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Doxepin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ODQWQRRAPPTVAG-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1348849 "Beilstein Registry Number" xref: ChemIDplus:1668-19-5 "CAS Registry Number" xref: KEGG COMPOUND:1668-19-5 "CAS Registry Number" xref: KEGG COMPOUND:C06971 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1668-19-5 "CAS Registry Number" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:38926 ! dibenzooxepine [Term] id: CHEBI:47101 name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one is_a: CHEBI:23765 ! quinolone is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48585 ! heteroarylpiperidine [Term] id: CHEBI:47109 name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-\{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-N-tert-butyl-4-\{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}piperazine-2-carboxamide is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:46853 ! piperazinecarboxamide [Term] id: CHEBI:47113 name: (2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-\{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid is_a: CHEBI:24789 ! indanones is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:47116 name: (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:47132 name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-[(2-pyridin-2-ylethyl)amino]-3,6-dihydropyrazin-1(2H)-yl]acetamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:38836 ! 1-benzothiophenes relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:47133 name: 5'-chloro-5'-deoxyadenosine alt_id: CHEBI:538637 def: "An adenosine that has formula C10H12ClN5O3." [] synonym: "5'-chloro-5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-CHLORO-5'-DEOXYADENOSINE" EXACT [PDBeChem:] synonym: "5'-chloroadenosine" RELATED [ChemIDplus:] synonym: "C10H12ClN5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IYSNPOMTKFZDHZ-ZTKQDUEXDQ" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:624885 "Beilstein Registry Number" xref: ChemIDplus:892-48-8 "CAS Registry Number" xref: Gmelin:697760 "Gmelin Registry Number" xref: PDBeChem:5CD "PDBeChem" is_a: CHEBI:22260 ! adenosines relationship: has_functional_parent CHEBI:16335 ! adenosine [Term] id: CHEBI:47136 name: pentachlorobenzene alt_id: CHEBI:167261 alt_id: CHEBI:36698 alt_id: CHEBI:47135 def: "A chlorobenzene that has formula C6HCl5." [] synonym: "1,2,3,4,5-pentachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,5-PENTACHLOROBENZENE" RELATED [PDBeChem:] synonym: "C6HCl5" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CEOCDNVZRAIOQZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "PCB" RELATED [ChemIDplus:] synonym: "Pentachlorbenzol" RELATED [ChEBI:] synonym: "pentachlorobenzene" EXACT [ChemIDplus:] synonym: "QCB" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1911550 "Beilstein Registry Number" xref: ChemIDplus:608-93-5 "CAS Registry Number" xref: Gmelin:51144 "Gmelin Registry Number" xref: NIST Chemistry WebBook:608-93-5 "CAS Registry Number" xref: PDBeChem:5CL "PDBeChem" is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:47137 name: N-[(5R)-5-(3,4-dichlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:47138 name: N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:47142 name: N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:47145 name: (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:47147 name: DAS645 alt_id: CHEBI:38301 alt_id: CHEBI:47146 def: "A benzoylpyrazole that has formula C21H19Cl3N2O4S." [] synonym: "[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methanesulfonyl)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19Cl3N2O4S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(cc2Cl)S(C)(=O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HVZVWLVEDDWLOA-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:38318 ! benzoylpyrazole relationship: has_role CHEBI:38317 ! HPPD inhibitor [Term] id: CHEBI:47150 name: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:471615 name: (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-\{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside alt_id: CHEBI:180334 alt_id: CHEBI:289140 alt_id: CHEBI:291686 alt_id: CHEBI:43663 alt_id: CHEBI:663812 is_a: CHEBI:35369 ! pentasaccharide [Term] id: CHEBI:47162 name: N-[(1S)-1-\{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:47165 name: (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:471744 name: imipenem alt_id: CHEBI:113934 alt_id: CHEBI:205253 alt_id: CHEBI:208898 alt_id: CHEBI:300168 alt_id: CHEBI:337441 alt_id: CHEBI:472248 alt_id: CHEBI:472477 alt_id: CHEBI:473974 alt_id: CHEBI:478212 alt_id: CHEBI:5879 def: "A broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup." [] synonym: "(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "(5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "(5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure" RELATED [ChemIDplus:] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H17N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imipenem" EXACT [KEGG COMPOUND:] synonym: "Imipenem anhydrous" RELATED [KEGG COMPOUND:] synonym: "imipenemum" RELATED [ChemIDplus:] synonym: "InChI=1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1/f/h13-14,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSKVGTPCRGIANV-DAFYAXEJDV" RELATED InChIKey [ChEBI:] synonym: "N-formimidoyl thienamycin" RELATED [Patent:] synonym: "N-formimidoylthienamycin" RELATED [ChemIDplus:] xref: Beilstein:434624 "Beilstein Registry Number" xref: ChemIDplus:64221-86-9 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:9131470 "PubMed citation" xref: KEGG COMPOUND:64221-86-9 "CAS Registry Number" xref: KEGG COMPOUND:C06665 "KEGG COMPOUND" xref: KEGG DRUG:D04515 "KEGG DRUG" xref: Patent:BE848545 "Patent" xref: Patent:US4194047 "Patent" is_a: CHEBI:46633 ! carbapenems relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:47177 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:47190 name: adenosin-5'-yl [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:47885 ! dinucleotide [Term] id: CHEBI:47191 name: diadenosine 5',5'-diphosphate synonym: "InChI=1/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AKDJDUXNKGWGAZ-NZKBMKFYDM" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:47885 ! dinucleotide [Term] id: CHEBI:47210 name: 3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide is_a: CHEBI:22646 ! arylamine is_a: CHEBI:24436 ! guanidines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:47214 name: (23S)-23,25-dihydroxycalciol def: "A hydroxycalciol that has formula C27H44O3." [] synonym: "(23S)-23,25-dihydroxycholecalciferol" RELATED [LIPID MAPS:] synonym: "(23S)-23,25-dihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "23S,25(OH)2D3" RELATED [ChEBI:] synonym: "23S,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "23S,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVBPQHSRTHJMLM-WTHMTOCBBM" RELATED InChIKey [ChEBI:] xref: Beilstein:6772199 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020272 "LIPID MAPS instance" is_a: CHEBI:47042 ! hydroxycalciol [Term] id: CHEBI:472164 name: (4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one alt_id: CHEBI:42903 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:48588 ! aminopiperidine is_a: CHEBI:48589 ! piperidone [Term] id: CHEBI:47217 name: arsane alt_id: CHEBI:22636 alt_id: CHEBI:47215 def: "An arsine that has formula AsH3." [] synonym: "[AsH3]" RELATED [IUPAC:] synonym: "[H][As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "arsane" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic trihydride" RELATED [NIST Chemistry WebBook:] synonym: "arsenous hydride" RELATED [NIST Chemistry WebBook:] synonym: "Arsenwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "arsine" RELATED [NIST Chemistry WebBook:] synonym: "AsH3" RELATED [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/AsH3/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RBFQJDQYXXHULB-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "trihydridoarsenic" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7784-42-1 "CAS Registry Number" xref: Gmelin:599 "Gmelin Registry Number" xref: MolBase:1657 "MolBase" xref: NIST Chemistry WebBook:7784-42-1 "CAS Registry Number" is_a: CHEBI:22637 ! arsine is_a: CHEBI:35823 ! arsanes is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:29755 ! arsanide relationship: is_conjugate_base_of CHEBI:30272 ! arsonium [Term] id: CHEBI:47218 name: alpha-Kdo-(2->4)-alpha-Kdo def: "A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage." [] synonym: "3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Deoxy-D-manno-octulosonic acid disaccharide" RELATED [ChemIDplus:] synonym: "3-Deoxyoctulosonic acid disaccharide" RELATED [ChemIDplus:] synonym: "3-Deoxyoctulosonic acid-(alpha-2-4)-3-deoxyoctulosonic acid" RELATED [ChemIDplus:] synonym: "3-Dodo" RELATED [ChemIDplus:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O15/c17-3-6(20)11-9(22)5(19)1-16(31-11,14(26)27)29-8-2-15(28,13(24)25)30-12(10(8)23)7(21)4-18/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1/f/h24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRIXLBAWSGGPTF-VORLPOLYDU" RELATED InChIKey [ChEBI:] synonym: "Kdo2" RELATED [ChEBI:] xref: ChemIDplus:94722-74-4 "CAS Registry Number" xref: CiteXplore:1372290 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:47220 name: chloroacetone def: "An alpha-chloroketone that has formula C3H5ClO." [] synonym: "1-Chloro-2-ketopropane" RELATED [ChemIDplus:] synonym: "1-Chloro-2-propanone" RELATED [ChemIDplus:] synonym: "1-chloropropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-2-propanone" RELATED [ChemIDplus:] synonym: "Acetonyl chloride" RELATED [ChemIDplus:] synonym: "alpha-Chloroacetone" RELATED [NIST Chemistry WebBook:] synonym: "C3H5ClO" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)CCl" RELATED SMILES [ChEBI:] synonym: "CHLOROACETONE" EXACT [PDBeChem:] synonym: "Chloromethyl methyl ketone" RELATED [ChemIDplus:] synonym: "Chloropropanone" RELATED [ChemIDplus:] synonym: "InChI=1/C3H5ClO/c1-3(5)2-4/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BULLHNJGPPOUOX-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Monochloroacetone" RELATED [ChemIDplus:] xref: Beilstein:605369 "Beilstein Registry Number" xref: ChemIDplus:78-95-5 "CAS Registry Number" xref: NIST Chemistry WebBook:78-95-5 "CAS Registry Number" xref: PDBeChem:ATO "PDBeChem" is_a: CHEBI:51841 ! alpha-chloroketone relationship: has_functional_parent CHEBI:15347 ! acetone [Term] id: CHEBI:47224 name: (4R)-N-(4-\{[2-(dimethylamino)ethyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide is_a: CHEBI:48889 ! pyridoindolecarboxamide is_a: CHEBI:48890 ! 1,3-thiazolecarboxamide [Term] id: CHEBI:47229 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:47236 name: (2S)-2-(3-\{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy}propyl)pentanedioate is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:17859 ! glutaric acid [Term] id: CHEBI:472552 name: 5-bromo-2'-deoxyuridine alt_id: CHEBI:47713 synonym: "InChI=1/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WOVKYSAHUYNSMH-HOWZBOOODN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:47265 name: bromo group synonym: "-Br" RELATED [IUPAC:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "bromo" EXACT IUPAC_NAME [IUPAC:] synonym: "BROMO GROUP" EXACT [PDBeChem:] synonym: "bromo group" EXACT [UniProt:] xref: PDBeChem:BRO "PDBeChem" is_a: CHEBI:47854 ! halo group relationship: is_substituent_group_from CHEBI:47266 ! hydrogen bromide [Term] id: CHEBI:472657 name: cefixime alt_id: CHEBI:3487 def: "A third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections." [] synonym: "(-)-cefixim" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido}-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H15N5O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefixima" RELATED INN [ChemIDplus:] synonym: "cefixime" RELATED INN [ChemIDplus:] synonym: "cefiximum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1/f/h19,22,26H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKBVVJOGVLARMR-YZSCBPTQDK" RELATED InChIKey [ChEBI:] xref: Beilstein:6025058 "Beilstein Registry Number" xref: ChEMBL:17116681 "PubMed citation" xref: ChemIDplus:79350-37-1 "CAS Registry Number" xref: DrugBank:DB00671 "DrugBank" xref: KEGG COMPOUND:79350-37-1 "CAS Registry Number" xref: KEGG COMPOUND:C06881 "KEGG COMPOUND" xref: KEGG DRUG:D00258 "KEGG DRUG" xref: Patent:EP30630 "Patent" xref: Patent:US4409214 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:47266 name: hydrogen bromide alt_id: CHEBI:29134 alt_id: CHEBI:31673 def: "A diatomic molecule containing covalently bonded hydrogen and bromine atoms." [] synonym: "[HBr]" RELATED [IUPAC:] synonym: "Br[H]" RELATED SMILES [ChEBI:] synonym: "BrH" RELATED FORMULA [ChemIDplus:] synonym: "bromane" EXACT IUPAC_NAME [IUPAC:] synonym: "bromidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "bromure d'hydrogene" RELATED [ChEBI:] synonym: "Bromwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "HBr" RELATED [KEGG COMPOUND:] synonym: "HBr" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydrobromic acid" RELATED [KEGG COMPOUND:] synonym: "hydrogen bromide" EXACT [NIST Chemistry WebBook:] synonym: "hydrogen bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogenbromid" RELATED [ChEBI:] synonym: "InChI=1/BrH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPELXLSAUQHCOX-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10035-10-6 "CAS Registry Number" xref: Gmelin:620 "Gmelin Registry Number" xref: KEGG COMPOUND:10035-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C13645 "KEGG COMPOUND" xref: NIST Chemistry WebBook:10035-10-6 "CAS Registry Number" is_a: CHEBI:37140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:15858 ! bromide relationship: is_conjugate_base_of CHEBI:50316 ! bromonium [Term] id: CHEBI:47267 name: 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:47274 name: 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate) is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38831 ! 2-benzofurans [Term] id: CHEBI:47277 name: N(2)-\{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-L-asparaginyl-N-\{(1S)-4-carbamimidamido-1-[(S)-(2S)-2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl}-L-valinamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:472805 name: ouabain alt_id: CHEBI:124669 alt_id: CHEBI:282530 alt_id: CHEBI:44461 alt_id: CHEBI:567583 alt_id: CHEBI:583877 alt_id: CHEBI:584212 alt_id: CHEBI:7805 def: "A multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+(/K)+)-ATPase (sodium pump)." [] synonym: "[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C29H44O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "G-Strophanthin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPMXVESGRSUGHW-HBYQJFLCBJ" RELATED InChIKey [ChEBI:] synonym: "Ouabagenin L-Rhamnoside" RELATED [DrugBank:] synonym: "Ouabagenin-L-rhamnosid" RELATED [ChemIDplus:] synonym: "Ouabain" EXACT [KEGG COMPOUND:] synonym: "Ouabain anhydrous" RELATED [ChemIDplus:] synonym: "Ouabaine" RELATED [ChemIDplus:] synonym: "Oubain" RELATED [ChemIDplus:] synonym: "Strodival" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:101712 "Beilstein Registry Number" xref: ChemIDplus:630-60-4 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: DrugBank:DB01092 "DrugBank" xref: KEGG COMPOUND:630-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C01443 "KEGG COMPOUND" xref: KEGG DRUG:D00112 "KEGG DRUG" is_a: CHEBI:19129 ! 11alpha-hydroxy steroid is_a: CHEBI:26764 ! steroid hormone is_a: CHEBI:27848 ! alpha-L-rhamnoside is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid is_a: CHEBI:38092 ! cardenolide glycoside is_a: CHEBI:38195 ! 5beta-hydroxy steroid relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:50184 ! ion transport inhibitor [Term] id: CHEBI:47281 name: (2S)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:47282 name: (2R)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:47284 name: 1-(2-\{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:472851 name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-\{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one alt_id: CHEBI:41173 is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:47289 name: 6-chloro-1-(2-\{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:38836 ! 1-benzothiophenes [Term] id: CHEBI:47299 name: 4-amino-5-bromo-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one is_a: CHEBI:22600 ! arabinose phosphate is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:38315 ! beta-D-arabinoside [Term] id: CHEBI:47300 name: 5-chloro-N'-\{[2-(trifluoromethyl)phenyl]sulfonyl}-1-benzofuran-2-carbohydrazide is_a: CHEBI:35363 ! carbohydrazide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38830 ! 1-benzofurans is_a: CHEBI:48104 ! sulfonohydrazide [Term] id: CHEBI:47309 name: 2-chloro-2',3'-dideoxyadenosine is_a: CHEBI:22260 ! adenosines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48442 ! purine 2',3'-dideoxyribonucleoside [Term] id: CHEBI:47311 name: 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine is_a: CHEBI:26394 ! purine nucleoside is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:47319 name: ethyl 2-\{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:47857 ! ureas is_a: CHEBI:48471 ! sulfamoylbenzoate [Term] id: CHEBI:47321 name: 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:47334 name: 5-chloro-6-\{[(2Z)-2-iminopyrrolidin-1-yl]methyl}uracil is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38260 ! pyrrolidines relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:4734 name: 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate is_a: CHEBI:37839 ! heterocyclyl sulfate is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:47346 name: 6-chloro-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-1-ium is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate [Term] id: CHEBI:47349 name: N-(\{(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl}methyl)isoquinoline-5-sulfonamide is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:47351 name: (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide alt_id: CHEBI:342420 def: "A carpropamid that has formula C15H18Cl3NO." [] synonym: "((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE" RELATED [PDBeChem:] synonym: "(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18Cl3NO" RELATED FORMULA [ChEBI:] synonym: "CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=RXDMAYSSBPYBFW-BKNKQNNZDK" RELATED InChIKey [ChEBI:] xref: Beilstein:8332858 "Beilstein Registry Number" xref: PDBeChem:CRP "PDBeChem" is_a: CHEBI:3434 ! carpropamid [Term] id: CHEBI:47353 name: 5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:47354 name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:47355 name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38198 ! aminoalkylpyridine is_a: CHEBI:48435 ! triazolopyrimidines [Term] id: CHEBI:47356 name: 7-chloro-L-tryptophan def: "An L-tryptophan derivative having a chloro substituent at the 7-position." [] synonym: "7-chloro-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chlorotryptophan" RELATED [ChEBI:] synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMQFGLHRDFQKNR-GTNTULIADV" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5273437 "Beilstein Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:47994 ! L-tryptophan derivative is_a: CHEBI:55354 ! 7-chlorotryptophan relationship: is_enantiomer_of CHEBI:55355 ! 7-chloro-D-tryptophan relationship: is_tautomer_of CHEBI:58713 ! 7-chloro-L-tryptophan zwitterion [Term] id: CHEBI:47360 name: (2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:35924 ! peroxol is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:37847 ! imidazopyrazine [Term] id: CHEBI:47364 name: 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:47369 name: (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine-2-carboxamide is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46853 ! piperazinecarboxamide is_a: CHEBI:46917 ! N-carbonylpiperazine is_a: CHEBI:46956 ! thiazolopyridine [Term] id: CHEBI:47379 name: N-acetyl-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide alt_id: CHEBI:41933 alt_id: CHEBI:426911 alt_id: CHEBI:47378 def: "A subsituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase." [] synonym: "({4-[(S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-2-carbamoyl-ethyl]-phenyl}-difluoro-methyl)-phosphonic acid" RELATED [ChEMBL:] synonym: "C21H24F2N3O6P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1/f/h25-26,30-31H,24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KPMMESISHWWXNM-BEDRWNMRDT" RELATED InChIKey [ChEBI:] synonym: "N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE" EXACT [PDBeChem:] xref: PDBeChem:DFM "PDBeChem" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:46761 ! dipeptide relationship: has_role CHEBI:35608 ! protein tyrosine phosphatase inhibitor [Term] id: CHEBI:47381 name: diclofenac alt_id: CHEBI:129890 alt_id: CHEBI:4507 alt_id: CHEBI:47380 def: "A non-steroidal anti-inflammatory drug (NSAID), administered primarily as its sodium salt." [] synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "2-[(2,6-dichlorophenyl)amino]benzeneacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID" RELATED [PDBeChem:] synonym: "[2-(2,6-dichloroanilino)phenyl]acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C14H11Cl2NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "diclofenac" RELATED INN [ChemIDplus:] synonym: "Diclofenac" EXACT [KEGG COMPOUND:] synonym: "diclofenac acid" RELATED [ChemIDplus:] synonym: "diclofenaco" RELATED INN [ChemIDplus:] synonym: "diclofenacum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=DCOPUUMXTXDBNB-GPQMBLKYCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2146636 "Beilstein Registry Number" xref: ChemIDplus:15307-86-5 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: DrugBank:DB00586 "DrugBank" xref: KEGG COMPOUND:15307-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C01690 "KEGG COMPOUND" xref: NIST Chemistry WebBook:15307-86-5 "CAS Registry Number" xref: Patent:NL6604752 "Patent" xref: Patent:US3558690 "Patent" xref: PDBeChem:DIF "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid relationship: has_functional_parent CHEBI:4640 ! diphenylamine relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic relationship: is_conjugate_acid_of CHEBI:48311 ! diclofenac(1-) [Term] id: CHEBI:47397 name: 1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione def: "An organic heterocyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide." [] synonym: "(3aR,4S,7R,7aS)-4,5,6,7,8,8-hexachloro-2-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C(=O)N(C)C(=O)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "C10H5Cl6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-" RELATED InChI [ChEBI:] synonym: "InChIKey=DKILHSLDAKXHHE-ASQNABRVBI" RELATED InChIKey [ChEBI:] xref: CiteXplore:10600746 "PubMed citation" xref: PDB:1C1E "PDB" is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:35990 ! bridged compound is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:9307 ! succinimide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:473992 name: nystatin A1 alt_id: CHEBI:108837 alt_id: CHEBI:31926 alt_id: CHEBI:433150 alt_id: CHEBI:465508 alt_id: CHEBI:475208 alt_id: CHEBI:481643 alt_id: CHEBI:542552 alt_id: CHEBI:544572 alt_id: CHEBI:544940 alt_id: CHEBI:546327 alt_id: CHEBI:546701 alt_id: CHEBI:548837 alt_id: CHEBI:558740 alt_id: CHEBI:559055 alt_id: CHEBI:559930 alt_id: CHEBI:562903 alt_id: CHEBI:565302 alt_id: CHEBI:565712 alt_id: CHEBI:576367 alt_id: CHEBI:581105 alt_id: CHEBI:581843 alt_id: CHEBI:581929 alt_id: CHEBI:583395 alt_id: CHEBI:583546 alt_id: CHEBI:583637 alt_id: CHEBI:583953 alt_id: CHEBI:584023 alt_id: CHEBI:584549 alt_id: CHEBI:584723 alt_id: CHEBI:584928 alt_id: CHEBI:586921 alt_id: CHEBI:599508 alt_id: CHEBI:599742 alt_id: CHEBI:599870 alt_id: CHEBI:599931 alt_id: CHEBI:600142 alt_id: CHEBI:602169 alt_id: CHEBI:605301 alt_id: CHEBI:605353 alt_id: CHEBI:605442 alt_id: CHEBI:615256 def: "A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species." [] synonym: "(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-alpha-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(CC(O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@H]1C)O2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1/f/h59H" RELATED InChI [ChEBI:] synonym: "InChIKey=VQOXZBDYSJBXMA-YYPOBSPCDF" RELATED InChIKey [ChEBI:] xref: Beilstein:12153125 "Beilstein Registry Number" xref: LIPID MAPS:LMPK06000004 "LIPID MAPS instance" is_a: CHEBI:59676 ! nystatins [Term] id: CHEBI:47402 name: tri-mu-sulfido-mu3-sulfido-triiron(0) alt_id: CHEBI:33750 alt_id: CHEBI:47401 def: "A tri-mu-sulfido-mu3-sulfido-triiron that has formula Fe3S4." [] synonym: "3Fe-4S cluster" RELATED [UniProt:] synonym: "[3Fe-4S](0)" RELATED [IUBMB:] synonym: "[Fe3S4](0)" RELATED [ChEBI:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3Fe.4S" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXHZBQOKRZXKS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "S1[Fe]2S[Fe]3S[Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(0)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:21137 ! tri-mu-sulfido-mu3-sulfido-triiron [Term] id: CHEBI:47404 name: adenosin-5'-yl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate is_a: CHEBI:47885 ! dinucleotide is_a: CHEBI:48156 ! benzopyrrolopteridine [Term] id: CHEBI:47405 name: (2R)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:474053 name: cefazolin alt_id: CHEBI:3482 alt_id: CHEBI:368952 alt_id: CHEBI:471631 alt_id: CHEBI:498143 def: "A cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." [] synonym: "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C14H14N8O4S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cefamezin" RELATED [ChemIDplus:] synonym: "cefazolin" RELATED INN [ChemIDplus:] synonym: "cefazolina" RELATED INN [ChemIDplus:] synonym: "cefazoline" RELATED INN [ChemIDplus:] synonym: "cefazolinum" RELATED INN [ChemIDplus:] synonym: "Cephamezine" RELATED [ChemIDplus:] synonym: "Cephazolidin" RELATED [ChemIDplus:] synonym: "Cephazolin" RELATED [ChemIDplus:] synonym: "Cephazoline" RELATED [ChemIDplus:] synonym: "CEZ" RELATED [ChEBI:] synonym: "InChI=1/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1/f/h16,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLYYVTUWGNIJIB-JIWNMBEODB" RELATED InChIKey [ChEBI:] xref: Beilstein:4169371 "Beilstein Registry Number" xref: ChemIDplus:25953-19-9 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:2083978 "PubMed citation" xref: CiteXplore:6176550 "PubMed citation" xref: DrugBank:25953-19-9 "CAS Registry Number" xref: DrugBank:DB01327 "DrugBank" xref: KEGG COMPOUND:25953-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C06880 "KEGG COMPOUND" xref: KEGG DRUG:25953-19-9 "CAS Registry Number" xref: KEGG DRUG:D02299 "KEGG DRUG" xref: Patent:US3516997 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53657 ! cefazolin(1-) [Term] id: CHEBI:47406 name: (2S)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:474070 name: (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one alt_id: CHEBI:41994 is_a: CHEBI:46948 ! diazepanone is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:47414 name: (Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone is_a: CHEBI:37141 ! organobromine compound relationship: has_functional_parent CHEBI:47964 ! aurone [Term] id: CHEBI:47416 name: (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-\{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48654 ! pyrazolylpiperidine relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:47417 name: N(2)-carbamimidoyl-N-\{2-[4-(3-\{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide synonym: "CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCc2ccc(o2)C(O)=O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1/f/h33,35-36,42H,34H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VNZHOIDQBPFEJU-GIWXLYFVDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:24436 ! guanidines is_a: CHEBI:36055 ! furoic acid is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:47003 ! leucine derivative is_a: CHEBI:48654 ! pyrazolylpiperidine [Term] id: CHEBI:47418 name: N-(2-\{4-[3-(4-\{[4-(acetylamino)benzyl]oxy}-2,3-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-N(2)-carbamimidoyl-D-leucinamide is_a: CHEBI:24436 ! guanidines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:47003 ! leucine derivative is_a: CHEBI:48654 ! pyrazolylpiperidine [Term] id: CHEBI:47419 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:47426 name: furosemide alt_id: CHEBI:102046 alt_id: CHEBI:47425 alt_id: CHEBI:5198 def: "A chlorobenzoic acid that has formula C12H11ClN2O5S." [] synonym: "2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid" RELATED [ChemIDplus:] synonym: "4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid" RELATED [ChemIDplus:] synonym: "4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid" RELATED [ChemIDplus:] synonym: "4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid" RELATED [ChemIDplus:] synonym: "C12H11ClN2O5S" RELATED FORMULA [KEGG DRUG:] synonym: "Frusemide" RELATED [KEGG DRUG:] synonym: "Furosemide" EXACT [KEGG DRUG:] synonym: "InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/f/h16H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZUFCTLCJUWOSV-CDZRGBSPCX" RELATED InChIKey [ChEBI:] synonym: "Lasix (TN)" RELATED [KEGG DRUG:] synonym: "NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl" RELATED SMILES [ChEBI:] xref: ChemIDplus:54-31-9 "CAS Registry Number" xref: KEGG DRUG:54-31-9 "CAS Registry Number" xref: KEGG DRUG:D00331 "KEGG DRUG" is_a: CHEBI:23134 ! chlorobenzoic acid is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide relationship: has_role CHEBI:35498 ! diuretic [Term] id: CHEBI:47428 name: 5-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-1,2,4-triazole-3-sulfonamide is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35727 ! triazoles is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:4743 name: ecgonine is_a: CHEBI:37332 ! tropane alkaloid [Term] id: CHEBI:4746 name: echinenone synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+" RELATED InChI [ChEBI:] synonym: "InChIKey=QXNWZXMBUKUYMD-QQGJMDNJBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:35310 ! carotenone relationship: has_parent_hydride CHEBI:17579 ! beta-carotene [Term] id: CHEBI:47483 name: (5S)-2-\{2-[(4-bromophenyl)sulfonyl]ethyl}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:48384 ! triazolopyridazine [Term] id: CHEBI:474859 name: maleic anhydride def: "The cyclic anhydride of maleic acid." [] synonym: "2,5-Furandione" RELATED [ChemIDplus:] synonym: "C4H2O3" RELATED FORMULA [ChEBI:] synonym: "cis-Butenedioic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Dihydro-2,5-dioxofuran" RELATED [ChemIDplus:] synonym: "furan-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPYJFEHAWHCUMM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "MA" RELATED [ChEBI:] synonym: "Maleic acid anhydride" RELATED [ChemIDplus:] synonym: "O=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "Toxilic anhydride" RELATED [ChemIDplus:] xref: Beilstein:106909 "Beilstein Registry Number" xref: ChemIDplus:108-31-6 "CAS Registry Number" xref: CiteXplore:1789402 "PubMed citation" xref: CiteXplore:3711550 "PubMed citation" xref: Gmelin:2728 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-31-6 "CAS Registry Number" is_a: CHEBI:24129 ! furans is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride [Term] id: CHEBI:47495 name: N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide def: "An isoquinoline that has formula C12H15N3O2S." [] synonym: "[H]C(CNCCNS(=O)(=O)c1cccc2cnccc12)=Cc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZXNDJNWUTGDK-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE" RELATED [PDBeChem:] xref: PDBeChem:IQB "PDBeChem" is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:47499 name: imipramine alt_id: CHEBI:100605 alt_id: CHEBI:47498 alt_id: CHEBI:5881 def: "A dibenzoazepine that has formula C19H24N2." [] synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [PDBeChem:] synonym: "5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "Antideprin" RELATED BRAND_NAME [DrugBank:] synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "Imipramin" RELATED [ChEBI:] synonym: "imipramine" RELATED INN [ChemIDplus:] synonym: "Imipramine" EXACT [KEGG COMPOUND:] synonym: "imipraminum" RELATED INN [ChemIDplus:] synonym: "imizine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BCGWQEUPMDMJNV-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Irmin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Melipramine" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-(gamma-dimethylaminopropyl)iminodibenzyl" RELATED [NIST Chemistry WebBook:] xref: Beilstein:256892 "Beilstein Registry Number" xref: ChemIDplus:50-49-7 "CAS Registry Number" xref: DrugBank:DB00458 "DrugBank" xref: Gmelin:1572523 "Gmelin Registry Number" xref: KEGG COMPOUND:50-49-7 "CAS Registry Number" xref: KEGG COMPOUND:C07049 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-49-7 "CAS Registry Number" xref: Patent:US2554736 "Patent" xref: PDBeChem:IXX "PDBeChem" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:47804 ! dibenzoazepine [Term] id: CHEBI:47500 name: methyl 2-\{[5-(\{3-chloro-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl}amino)pentyl]oxy}-6-hydroxybenzoate is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37716 ! mixed diacylamine is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:47507 name: 6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38932 ! pyridopyrimidine [Term] id: CHEBI:47518 name: (2S,4R)-ketoconazole alt_id: CHEBI:172036 def: "A cis-ketoconazole that has formula C26H28Cl2N4O4." [] synonym: "1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE" RELATED [PDBeChem:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-ZEQKJWHPBO" RELATED InChIKey [ChEBI:] xref: Beilstein:5488107 "Beilstein Registry Number" xref: PDBeChem:KLN "PDBeChem" is_a: CHEBI:47519 ! cis-ketoconazole relationship: is_enantiomer_of CHEBI:48336 ! (2R,4S)-ketoconazole [Term] id: CHEBI:47519 name: cis-ketoconazole alt_id: CHEBI:6126 synonym: "(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus:] synonym: "1-acetyl-4-(4-{[rel-(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [KEGG DRUG:] synonym: "cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus:] synonym: "Fungarest" RELATED BRAND_NAME [DrugBank:] synonym: "Fungoral" RELATED BRAND_NAME [DrugBank:] synonym: "ketoconazole" RELATED INN [ChemIDplus:] synonym: "ketoconazolum" RELATED INN [ChemIDplus:] synonym: "Ketoderm" RELATED BRAND_NAME [DrugBank:] synonym: "Ketoisdin" RELATED BRAND_NAME [DrugBank:] synonym: "Nizoral" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Panfungol" RELATED BRAND_NAME [DrugBank:] synonym: "Xolegel" RELATED BRAND_NAME [KEGG DRUG:] xref: ChemIDplus:4303081 "Beilstein Registry Number" xref: ChemIDplus:65277-42-1 "CAS Registry Number" xref: DrugBank:DB01026 "DrugBank" xref: Gmelin:1713206 "Gmelin Registry Number" xref: KEGG DRUG:65277-42-1 "CAS Registry Number" xref: KEGG DRUG:D00351 "KEGG DRUG" xref: Patent:DE2804096 "Patent" xref: Patent:US4144346 "Patent" is_a: CHEBI:48339 ! ketoconazole relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:47520 name: (2S,4S)-ketoconazole alt_id: CHEBI:256572 def: "A trans-ketoconazole that has formula C26H28Cl2N4O4." [] synonym: "1-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE" RELATED [PDBeChem:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-JYFHCDHNBS" RELATED InChIKey [ChEBI:] xref: Beilstein:5488108 "Beilstein Registry Number" xref: PDBeChem:KTN "PDBeChem" is_a: CHEBI:48342 ! trans-ketoconazole relationship: is_enantiomer_of CHEBI:48344 ! (2R,4R)-ketoconazole [Term] id: CHEBI:4753 name: ecothiopate is_a: CHEBI:36700 ! phosphocholine is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:37733 ! cholinesterase inhibitor [Term] id: CHEBI:47535 name: 1-[(3aR)-5-\{[3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl]carbonyl}-6-methoxy-3aH-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethanone is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37847 ! imidazopyrazine is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46771 ! pyrrolopyridine [Term] id: CHEBI:47537 name: L-glucaric acid alt_id: CHEBI:21300 alt_id: CHEBI:47536 def: "A glucaric acid that has formula C6H10O8." [] synonym: "(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m1/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSLZVSRJTYRBFB-SIDYPTGCDG" RELATED InChIKey [ChEBI:] synonym: "L-GLUCARIC ACID" EXACT [PDBeChem:] synonym: "L-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1728120 "Beilstein Registry Number" xref: PDBeChem:LGT "PDBeChem" is_a: CHEBI:17301 ! glucaric acid relationship: is_enantiomer_of CHEBI:16002 ! D-glucaric acid [Term] id: CHEBI:47538 name: N-(3-\{[5-bromo-2-(\{3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylmalonamide is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46770 ! pyrrolidinecarboxamide is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:48537 ! malonamide [Term] id: CHEBI:4754 name: econazole alt_id: CHEBI:152874 def: "An ether that has formula C18H15Cl3N2O." [] synonym: "(+-)-Econazole" RELATED [ChemIDplus:] synonym: "1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole" RELATED [ChemIDplus:] synonym: "1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15Cl3N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "Econazole" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LEZWWPYKPKIXLL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:27220-47-9 "CAS Registry Number" xref: KEGG COMPOUND:27220-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C08068 "KEGG COMPOUND" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:25698 ! ether is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:47544 name: loracarbef def: "A synthetic " [] synonym: "(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16ClN3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1/f/h19,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=JAPHQRWPEGVNBT-ZEWRBRHGDY" RELATED InChIKey [ChEBI:] synonym: "LORACABEF" RELATED [PDBeChem:] synonym: "loracarbef" RELATED INN [ChemIDplus:] synonym: "loracarbefum" RELATED INN [ChemIDplus:] synonym: "N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3631282 "Beilstein Registry Number" xref: ChemIDplus:76470-66-1 "CAS Registry Number" xref: CiteXplore:9131470 "PubMed citation" xref: DrugBank:DB00447 "DrugBank" xref: KEGG DRUG:76470-66-1 "CAS Registry Number" xref: KEGG DRUG:D08143 "KEGG DRUG" xref: Patent:EP14476 "Patent" xref: Patent:US4708956 "Patent" xref: PDBeChem:LOR "PDBeChem" is_a: CHEBI:55504 ! carbacephem relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:281056 ! loracarbef anion relationship: is_tautomer_of CHEBI:214480 ! loracarbef zwitterion [Term] id: CHEBI:47548 name: [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')](imidazolidin-1-yl)[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium(2+) alt_id: CHEBI:47390 alt_id: CHEBI:47547 is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:38261 ! imidazolidines is_a: CHEBI:48576 ! bipiperidines [Term] id: CHEBI:47552 name: 2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:24129 ! furans is_a: CHEBI:35359 ! carboxamidine [Term] id: CHEBI:47553 name: 2-chloroethyl group synonym: "2-chloroethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4Cl" RELATED FORMULA [ChEBI:] synonym: "chloroethane" RELATED [PDBeChem:] synonym: "CHLOROETHYL GROUP" RELATED [PDBeChem:] xref: PDBeChem:MCE "PDBeChem" is_a: CHEBI:50491 ! haloalkyl group relationship: is_substituent_group_from CHEBI:47554 ! chloroethane [Term] id: CHEBI:47554 name: chloroethane alt_id: CHEBI:167784 alt_id: CHEBI:36019 def: "A member of the chloroethanes that has formula C2H5Cl." [] synonym: "1-chloroethane" RELATED [NIST Chemistry WebBook:] synonym: "Aethylchlorid" RELATED [ChEBI:] synonym: "aethylii chloridum" RELATED [ChEBI:] synonym: "C2H5Cl" RELATED [IUPAC:] synonym: "C2H5Cl" RELATED FORMULA [ChEBI:] synonym: "CCCl" RELATED SMILES [ChEBI:] synonym: "Chloraethan" RELATED [ChEBI:] synonym: "chlorethyl" RELATED [ChemIDplus:] synonym: "chloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "EtCl" RELATED [IUPAC:] synonym: "ethyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H5Cl/c1-2-3/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRYZWHHZPQKTII-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "monochlorethane" RELATED [NIST Chemistry WebBook:] synonym: "monochloroethane" RELATED [ChemIDplus:] synonym: "Muriatic ether" RELATED [ChemIDplus:] xref: Beilstein:1730751 "Beilstein Registry Number" xref: ChemIDplus:75-00-3 "CAS Registry Number" xref: Gmelin:100545 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-00-3 "CAS Registry Number" is_a: CHEBI:36016 ! chloroethanes relationship: has_role CHEBI:38870 ! inhalation anaesthetic [Term] id: CHEBI:47556 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile is_a: CHEBI:48394 ! ((2-bromo-4-methylphenyl){6-[(4-{[3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile [Term] id: CHEBI:47557 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile is_a: CHEBI:48394 ! ((2-bromo-4-methylphenyl){6-[(4-{[3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile [Term] id: CHEBI:47564 name: mometasone furoate alt_id: CHEBI:287696 synonym: "9,21-dichloro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30Cl2O6" RELATED FORMULA [ChEBI:] synonym: "mometasone 17-furoate" RELATED [ChEBI:] synonym: "MOMETASONE FUROATE" EXACT [PDBeChem:] xref: Beilstein:4340538 "Beilstein Registry Number" xref: ChemIDplus:83919-23-7 "CAS Registry Number" xref: DrugBank:DB00764 "DrugBank" xref: Patent:EP57401 "Patent" xref: Patent:US4472393 "Patent" xref: PDBeChem:MOF "PDBeChem" is_a: CHEBI:50856 ! 2-furoate ester relationship: has_functional_parent CHEBI:6970 ! mometasone relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:47571 name: N-acetyl-alpha-muramic acid def: "A 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C11H19NO8." [] synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" RELATED [PDBeChem:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1/f/h12,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-TYTIFKNIDC" RELATED InChIKey [ChEBI:] synonym: "N-ACETYLMURAMIC ACID" RELATED [PDBeChem:] xref: Beilstein:6068658 "Beilstein Registry Number" xref: PDBeChem:MUB "PDBeChem" is_a: CHEBI:21615 ! 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose relationship: is_conjugate_acid_of CHEBI:47979 ! N-acetyl-alpha-muramate [Term] id: CHEBI:47573 name: N-\{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:55370 ! imidazolidinone relationship: has_functional_parent CHEBI:38801 ! isophthalamide [Term] id: CHEBI:47600 name: purvalanol A alt_id: CHEBI:131153 alt_id: CHEBI:38935 alt_id: CHEBI:47599 def: "A purvalanol that has formula C19H25ClN6O." [] synonym: "(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine" RELATED [ChemIDplus:] synonym: "C19H25ClN6O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1/f/h22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMXCMJLOPOFPBT-TZTVINIZDX" RELATED InChIKey [ChEBI:] synonym: "Purv" RELATED [ChemIDplus:] xref: Beilstein:8645511 "Beilstein Registry Number" xref: ChemIDplus:212844-53-6 "CAS Registry Number" is_a: CHEBI:38934 ! purvalanol [Term] id: CHEBI:47612 name: bezafibrate alt_id: CHEBI:157488 alt_id: CHEBI:31284 alt_id: CHEBI:47611 def: "A monocarboxylic acid amide that has formula C19H20ClNO4." [] synonym: "2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID" RELATED [PDBeChem:] synonym: "2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Befizal" RELATED BRAND_NAME [DrugBank:] synonym: "bezafibrate" RELATED INN [ChemIDplus:] synonym: "bezafibrato" RELATED INN [DrugBank:] synonym: "bezafibratum" RELATED INN [DrugBank:] synonym: "Bezalip" RELATED BRAND_NAME [DrugBank:] synonym: "Bezatol SR (TN)" RELATED [KEGG DRUG:] synonym: "C19H20ClNO4" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Cedur" RELATED [ChEBI:] synonym: "InChI=1/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=IIBYAHWJQTYFKB-NPQUBYNZCU" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41859-67-0 "CAS Registry Number" xref: DrugBank:DB01393 "DrugBank" xref: KEGG DRUG:41859-67-0 "CAS Registry Number" xref: KEGG DRUG:D01366 "KEGG DRUG" xref: Patent:DE2149070 "Patent" xref: Patent:US3781328 "Patent" xref: PDBeChem:PEM "PDBeChem" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:47617 name: 4,5,6,7-tetrachlorophthalide is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:38085 ! phthalide [Term] id: CHEBI:47621 name: 2-(2,4-dichlorobenzoylamino)-5-(pyrimidin-2-yloxy)benzoic acid is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48470 ! amidobenzoic acid is_a: CHEBI:48535 ! aryloxypyrimidine [Term] id: CHEBI:47622 name: acetate ester alt_id: CHEBI:13244 alt_id: CHEBI:13799 alt_id: CHEBI:22189 alt_id: CHEBI:2406 synonym: "acetate" RELATED [ChEBI:] synonym: "acetate esters" RELATED [ChEBI:] synonym: "acetates" RELATED [ChEBI:] synonym: "Acetic ester" RELATED [KEGG COMPOUND:] synonym: "Acetyl ester" RELATED [KEGG COMPOUND:] synonym: "acetyl ester" RELATED [UniProt:] synonym: "acetyl esters" RELATED [ChEBI:] synonym: "C2H3O2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01883 "KEGG COMPOUND" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:47626 name: 4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38669 ! pyrazolopyrimidine [Term] id: CHEBI:47631 name: GS-8373 synonym: "[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1/f/h30,34-35H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGMTVMSJTCIQMF-QZRUNORDDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47790 ! furofuran relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:47634 name: [(2-chloro-5-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile is_a: CHEBI:18379 ! nitrile is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:47644 name: [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-\{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]butoxy}anilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:48576 ! bipiperidines is_a: CHEBI:48835 ! phenanthrolines [Term] id: CHEBI:47654 name: [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2R,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+) is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48576 ! bipiperidines is_a: CHEBI:48618 ! tricycloalkane [Term] id: CHEBI:47655 name: [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+) is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48576 ! bipiperidines is_a: CHEBI:48618 ! tricycloalkane [Term] id: CHEBI:47663 name: [(2R,2'R)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2S)-4-methyl-2-[(2S,4S)-4-methylpiperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:48576 ! bipiperidines [Term] id: CHEBI:47668 name: 1,3-selenazole-4-carboxamide adenine beta-methylenedinucleotide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37040 ! C-nucleoside phosphate is_a: CHEBI:48101 ! selenazole is_a: CHEBI:48103 ! dinucleotide analogue relationship: has_functional_parent CHEBI:40730 ! adenosine 5'-methylenediphosphate [Term] id: CHEBI:47673 name: 2-chloro-5-(5-\{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid is_a: CHEBI:24129 ! furans is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48891 ! thiazolidinone relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:4768 name: elatine def: "A dicarboximide that has formula C38H50N2O10." [] synonym: "20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-" RELATED [ChemIDplus:] synonym: "20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)CC(C)C1=O" RELATED SMILES [ChEBI:] synonym: "Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "C38H50N2O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Elatin" RELATED [ChemIDplus:] synonym: "Elatine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20u,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOWWOODYPWDWOJ-BIZRZWJABL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26000-16-8 "CAS Registry Number" xref: KEGG COMPOUND:26000-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C08681 "KEGG COMPOUND" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone relationship: has_parent_hydride CHEBI:35911 ! aconitane [Term] id: CHEBI:47684 name: 9-beta-D-ribofuranosyl-1,9-dihydro-6H-purine-6-selone is_a: CHEBI:25712 ! organoselenium compound is_a: CHEBI:26399 ! purine ribonucleoside [Term] id: CHEBI:47689 name: (2R,3R,4S,5R,6R)-3,4-dihydroxy-5-\{[(1E)-\{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:37037 ! pyrimidine 2'-deoxyribonucleoside 5'-diphosphate relationship: has_functional_parent CHEBI:18405 ! pyridoxal 5'-phosphate [Term] id: CHEBI:47691 name: O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol def: "A chloramphenicol phosphonate hapten which acts as transition state analogue for the hydrolysis of chloramphenicol esters mediated by catalytic antibody 7C8." [] synonym: "(1R,2R)-2-[(dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propyl hydrogen {4-[(trifluoroacetyl)amino]benzyl}phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19Cl2F3N3O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H19Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-17,29H,9-10H2,(H,26,31)(H,27,30)(H,34,35)/t15-,16-/m1/s1/f/h26-27,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXXWSSFOFDWOBZ-YZBILGPZDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OP(O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:7326264 "Beilstein Registry Number" xref: PDB:1CT8 "PDB" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:17698 ! chloramphenicol relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:47693 name: keto-D-tagatose def: "A tagatose that has formula C6H12O6." [] synonym: "(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-tagatose" RELATED [PDBeChem:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-PQLUHFTBBT" RELATED InChIKey [ChEBI:] synonym: "keto-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1724555 "Beilstein Registry Number" xref: ChemIDplus:87-81-0 "CAS Registry Number" xref: PDBeChem:TAG "PDBeChem" is_a: CHEBI:16443 ! D-tagatose is_a: CHEBI:33954 ! tagatose [Term] id: CHEBI:47703 name: 4-(4-chlorophenyl)-1-\{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:39192 ! dithiolanes is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:47704 name: ammonium salt synonym: "ammonium salt" EXACT [ChEBI:] synonym: "ammonium salts" RELATED [ChEBI:] synonym: "Ammoniumsalz" RELATED [ChEBI:] synonym: "Ammoniumsalze" RELATED [ChEBI:] is_a: CHEBI:35276 ! ammonium compound relationship: has_part CHEBI:28938 ! ammonium [Term] id: CHEBI:47715 name: N-\{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide is_a: CHEBI:24129 ! furans is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:47956 ! thiocarboxamide relationship: has_functional_parent CHEBI:15429 ! hydroxylamine [Term] id: CHEBI:47719 name: trans-1-(cycloheptylmethyl)-4-\{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38835 ! xanthenes is_a: CHEBI:48613 ! amidopiperidine is_a: CHEBI:48633 ! piperidinium ion [Term] id: CHEBI:47727 name: 5-\{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole alt_id: CHEBI:100659 def: "An isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position." [] synonym: "5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole" RELATED [PDBeChem:] synonym: "C18H21ClN2O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(CCCCCOc2ccc(cc2Cl)C2=NCCO2)on1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FCSKOFQQCWLGMV-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Win 53338" RELATED [ChemIDplus:] synonym: "Win-53338" RELATED [ChemIDplus:] xref: Beilstein:3627109 "Beilstein Registry Number" xref: ChemIDplus:98033-68-2 "CAS Registry Number" xref: CiteXplore:1318384 "PubMed citation" xref: PDBeChem:W33 "PDBeChem" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:55373 ! isoxazoles relationship: has_role CHEBI:22587 ! antiviral agent [Term] id: CHEBI:47733 name: 4-\{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine is_a: CHEBI:26144 ! piperazines is_a: CHEBI:26421 ! pyridines is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:477396 name: (1R,2R,3S,4R,6S)-4,6-diamino-2-\{[2-O-\{2-[(3-aminopropyl)amino]ethyl}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside alt_id: CHEBI:43670 is_a: CHEBI:47779 ! aminoglycoside [Term] id: CHEBI:47742 name: (8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:48275 ! oxazolopyrazine is_a: CHEBI:48585 ! heteroarylpiperidine [Term] id: CHEBI:47743 name: 6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-\{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino}propyl]naphthalene-2-sulfonamide is_a: CHEBI:22063 ! S-oxide is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36393 ! thiomorpholines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:47744 name: (6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:47745 name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:46922 ! piperazinecarboxylate ester is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:47746 name: 4-(\{4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime is_a: CHEBI:22307 ! aldoxime is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:47747 name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-\{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl}piperazin-2-one is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:47748 name: (2S)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:48634 ! pyridylpiperidine is_a: CHEBI:48683 ! piperazinecarboxylic acid [Term] id: CHEBI:47749 name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:46922 ! piperazinecarboxylate ester is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:4775 name: ellagic acid alt_id: CHEBI:100148 def: "A cyclic ketone that has formula C14H6O8." [] synonym: "2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione" RELATED [ChEBI:] synonym: "2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone" RELATED [ChEBI:] synonym: "benzoaric acid" RELATED [ChemIDplus:] synonym: "C14H6O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ellagic acid" EXACT [KEGG COMPOUND:] synonym: "Ellagsaeure" RELATED [ChEBI:] synonym: "InChI=1/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSDNFLWKVMVRB-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Lagistase" RELATED [ChemIDplus:] synonym: "Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:47549 "Beilstein Registry Number" xref: ChemIDplus:476-66-4 "CAS Registry Number" xref: KEGG COMPOUND:476-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C10788 "KEGG COMPOUND" is_a: CHEBI:38163 ! organic heterotetracyclic compound is_a: CHEBI:3992 ! cyclic ketone [Term] id: CHEBI:47750 name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:47751 name: 4-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46846 ! piperazinone is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:47752 name: 1-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46918 ! N-sulfonylpiperazine is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:477584 name: 6-\{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine alt_id: CHEBI:47444 is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26401 ! purines is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:477594 name: 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine alt_id: CHEBI:47447 is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:47762 name: phosphoethanolamine-Kdo2-lipid A synonym: "[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1/f/h114-115,131,133,135-136,138-139,141H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSHAAWZSAOJXLM-VCBPOTCVDS" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:27963 ! Kdo2-lipid A [Term] id: CHEBI:47763 name: beta-L-Ara4N-lipid A def: "A lipid As that has formula C99H187N3O28P2." [] synonym: "4-O-[4-amino-4-deoxy-beta-L-arabinopyranosyloxy(hydroxy)phosphoryl]-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C99H187N3O28P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "EV3" RELATED [ChEBI:] synonym: "InChI=1/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1/f/h101-102,115-116,118H" RELATED InChI [ChEBI:] synonym: "InChIKey=YMFWPVNDZMQXAY-IXSREVEYDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:25051 ! lipid As relationship: has_functional_parent CHEBI:46993 ! 4-amino-4-deoxy-beta-L-arabinopyranose relationship: has_functional_parent CHEBI:47040 ! lipid A relationship: is_conjugate_acid_of CHEBI:58714 ! beta-L-Ara4N-lipid A(2-) [Term] id: CHEBI:47764 name: 1,2-distearoylphosphatidylethanolamine def: "A phosphatidylethanolamine that has formula C41H82NO8P." [] synonym: "1,2-dioctadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChemIDplus:] synonym: "1,2-distearoylphosphatidylethanolamine" EXACT [ChemIDplus:] synonym: "1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl octadecanoate" RELATED [ChemIDplus:] synonym: "3-({[(2-aminoethyl)oxy](hydroxy)phosphoryl}oxy)propane-1,2-diyl dioctadecanoate" RELATED [IUPAC:] synonym: "3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "DSPE" RELATED [ChemIDplus:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-QZXCXCNPCG" RELATED InChIKey [ChEBI:] synonym: "octadecanoic acid, 1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:] xref: Beilstein:1730642 "Beilstein Registry Number" xref: Beilstein:1811185 "Beilstein Registry Number" xref: ChemIDplus:4537-76-2 "CAS Registry Number" xref: LIPID MAPS:LMGP02010025 "LIPID MAPS instance" is_a: CHEBI:16038 ! phosphatidylethanolamine relationship: has_functional_parent CHEBI:28842 ! stearic acid [Term] id: CHEBI:47766 name: (R)-1,2-distearoylphosphatidylethanolamine alt_id: CHEBI:44886 alt_id: CHEBI:47765 synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-SZVBQBPMDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:47764 ! 1,2-distearoylphosphatidylethanolamine relationship: is_enantiomer_of CHEBI:47767 ! (S)-1,2-distearoylphosphatidylethanolamine relationship: is_tautomer_of CHEBI:39934 ! (R)-1,2-distearoylphosphatidylethanolamine zwitterion [Term] id: CHEBI:47767 name: (S)-1,2-distearoylphosphatidylethanolamine synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-NUEPWIEVDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:47764 ! 1,2-distearoylphosphatidylethanolamine relationship: is_conjugate_base_of CHEBI:44887 ! (S)-1,2-distearoylphosphatidylethanolaminium relationship: is_enantiomer_of CHEBI:47766 ! (R)-1,2-distearoylphosphatidylethanolamine [Term] id: CHEBI:47768 name: 1,2-distearoylphosphatidylethanolamine zwitterion synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/f/h42H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-UBYUDQPVCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:16038 ! phosphatidylethanolamine [Term] id: CHEBI:47769 name: 1,2-distearoylphosphatidylethanolaminium synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/fC41H83NO8P/h42,45H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNGJLRDBYCPGB-XTYPEBOUCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:16038 ! phosphatidylethanolamine [Term] id: CHEBI:47770 name: phytantriol synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CGIHFIDULQUVJG-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:23849 ! diterpenoid [Term] id: CHEBI:47771 name: beta-tocopherol alt_id: CHEBI:22855 alt_id: CHEBI:35069 def: "A tocopherol that has formula C28H48O2." [] synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "5,8-dimethyltocol" RELATED [ChEBI:] synonym: "beta-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "C28H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGVKWNUPNGFDFJ-DQCZWYHMBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:93070 "Beilstein Registry Number" xref: ChemIDplus:16698-35-4 "CAS Registry Number" xref: KEGG COMPOUND:148-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C14152 "KEGG COMPOUND" is_a: CHEBI:27013 ! tocopherol [Term] id: CHEBI:47772 name: delta-tocopherol alt_id: CHEBI:23607 alt_id: CHEBI:35080 def: "A tocopherol that has formula C27H46O2." [] synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "8-methyltocol" RELATED [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "delta-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GZIFEOYASATJEH-VHFRWLAGBS" RELATED InChIKey [ChEBI:] xref: Beilstein:92691 "Beilstein Registry Number" xref: ChemIDplus:119-13-1 "CAS Registry Number" xref: KEGG COMPOUND:119-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C14151 "KEGG COMPOUND" is_a: CHEBI:27013 ! tocopherol [Term] id: CHEBI:47773 name: very-low-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to very low density lipoproteins (VLDL)." [] synonym: "pre-beta-lipoprotein cholesterol" RELATED [ChEBI:] synonym: "VLDL cholesterol" RELATED [ChEBI:] synonym: "VLDL-C" RELATED [ChEBI:] is_a: CHEBI:50404 ! lipoprotein cholesterol [Term] id: CHEBI:47774 name: low-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to low-density lipoproteins (LDL)." [] synonym: "beta-lipoprotein cholesterol" RELATED [ChEBI:] synonym: "LDL cholesterol" RELATED [ChEBI:] synonym: "LDL-C" RELATED [ChEBI:] is_a: CHEBI:50404 ! lipoprotein cholesterol [Term] id: CHEBI:47775 name: high-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to high-density lipoproteins (HDL)." [] synonym: "alpha-lipoprotein cholesterol" RELATED [ChEBI:] synonym: "HDL cholesterol" RELATED [ChEBI:] synonym: "HDL-C" RELATED [ChEBI:] is_a: CHEBI:50404 ! lipoprotein cholesterol [Term] id: CHEBI:47776 name: very-low-density lipoprotein triglyceride def: "Triglycerides which are contained in very low density lipoproteins (VLDL)." [] synonym: "very-low-density lipoprotein triglycerides" RELATED [ChEBI:] synonym: "VLDL triacylglycerol" RELATED [ChEBI:] synonym: "VLDL triglyceride" RELATED [ChEBI:] is_a: CHEBI:17855 ! triglyceride [Term] id: CHEBI:47777 name: 1,3-diglyceride alt_id: CHEBI:18916 alt_id: CHEBI:518 synonym: "1,3-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1,3-diacylglycerols" RELATED [ChEBI:] synonym: "1,3-diglyceride" EXACT [ChEBI:] synonym: "1,3-diglycerides" RELATED [ChEBI:] synonym: "1,3-diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(COC([*])=O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06437 "KEGG COMPOUND" is_a: CHEBI:18035 ! diglyceride [Term] id: CHEBI:47778 name: glyceride alt_id: CHEBI:13730 alt_id: CHEBI:22230 def: "Esters of glycerol (propane-1,2,3-triol) with fatty acids, widely distributed in nature. They are by long-established custom subdivided into triglycerides, 1,2- or 1,3-diglycerides, and 1- or 2-monoglycerides, according to the number and position of acyl groups (not, as one might suppose, the number of glycerol residues). The recommended method for naming individual glycerides is mono-, di- or tri-O-acylglycerol, as appropriate." [] synonym: "acylglycerol" RELATED [UniProt:] synonym: "acylglycerols" RELATED [ChEBI:] synonym: "glyceride" EXACT [ChEBI:] synonym: "glycerides" RELATED [ChEBI:] synonym: "glycerides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35741 ! glycerolipid [Term] id: CHEBI:47779 name: aminoglycoside synonym: "aminoglycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:47780 name: clomipramine alt_id: CHEBI:3754 alt_id: CHEBI:47359 def: "A dibenzoazepine that has formula C19H23ClN2." [] synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [PDBeChem:] synonym: "3-chloroimipramine" RELATED [ChemIDplus:] synonym: "C19H23ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorimipramine" RELATED [NIST Chemistry WebBook:] synonym: "Clomipramine" EXACT [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "G 34586" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GDLIGKIOYRNHDA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "monochlorimipramine" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1323477 "Beilstein Registry Number" xref: ChemIDplus:303-49-1 "CAS Registry Number" xref: KEGG COMPOUND:303-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C06918 "KEGG COMPOUND" xref: NIST Chemistry WebBook:303-49-1 "CAS Registry Number" xref: PDBeChem:CXX "PDBeChem" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:47804 ! dibenzoazepine relationship: has_functional_parent CHEBI:47499 ! imipramine [Term] id: CHEBI:47781 name: desipramine alt_id: CHEBI:106243 alt_id: CHEBI:262475 alt_id: CHEBI:4448 alt_id: CHEBI:47393 def: "A dibenzoazepine that has formula C18H22N2." [] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE" RELATED [PDBeChem:] synonym: "5-(gamma-methylaminopropyl)iminodibenzyl" RELATED [ChemIDplus:] synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "demethylimipramine" RELATED [ChemIDplus:] synonym: "Desipramin" RELATED [ChemIDplus:] synonym: "desipramina" RELATED INN [ChEBI:] synonym: "desipramine" RELATED INN [ChEBI:] synonym: "Desipramine" EXACT [KEGG COMPOUND:] synonym: "desipraminum" RELATED INN [ChEBI:] synonym: "desmethylimipramine" RELATED [NIST Chemistry WebBook:] synonym: "DMI" RELATED [ChemIDplus:] synonym: "InChI=1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HCYAFALTSJYZDH-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "monodemethylimipramine" RELATED [ChemIDplus:] synonym: "N-(3-methylaminopropyl)iminobibenzyl" RELATED [ChemIDplus:] synonym: "norimipramine" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1432747 "Beilstein Registry Number" xref: ChemIDplus:50-47-5 "CAS Registry Number" xref: DrugBank:DB01151 "DrugBank" xref: KEGG COMPOUND:50-47-5 "CAS Registry Number" xref: KEGG COMPOUND:C06943 "KEGG COMPOUND" xref: KEGG DRUG:D07791 "KEGG DRUG" xref: NIST Chemistry WebBook:50-47-5 "CAS Registry Number" xref: PDBeChem:DSM "PDBeChem" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:47804 ! dibenzoazepine relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor [Term] id: CHEBI:47782 name: lofepramine alt_id: CHEBI:239311 def: "A dibenzoazepine that has formula C26H27ClN2O." [] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone" RELATED [ChEBI:] synonym: "4'-Chlor-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenon" RELATED [ChemIDplus:] synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)acetophenone" RELATED [ChemIDplus:] synonym: "C26H27ClN2O" RELATED FORMULA [ChEBI:] synonym: "CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SAPNXPWPAUFAJU-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Lofepramine" EXACT [ChemIDplus:] synonym: "Lopramine" RELATED [ChemIDplus:] xref: Beilstein:1406318 "Beilstein Registry Number" xref: ChemIDplus:23047-25-8 "CAS Registry Number" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:47804 ! dibenzoazepine [Term] id: CHEBI:47783 name: cyclopentafuran synonym: "cyclopentafurans" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:47784 name: nucleotide conjugate synonym: "nucleotide conjugates" RELATED [ChEBI:] is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:47785 name: AMP-PNP def: "An adenosine 5'-phosphate that has formula C10H17N6O12P3." [] synonym: "5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "adenyl-5'-yl imidodiphosphate" RELATED [ChEBI:] synonym: "Adenylyl imidodiphosphate" RELATED [ChemIDplus:] synonym: "AMPPNP" RELATED [ChEBI:] synonym: "C10H17N6O12P3" RELATED FORMULA [ChemIDplus:] synonym: "gamma-Imino-ATP" RELATED [ChemIDplus:] synonym: "InChI=1/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1/f/h15,19-20,22,24H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PVKSNHVPLWYQGJ-CGUXDCBWDF" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "O(5')-(1,2-dihydroxy-2-phosphonoaminodiphosphoryl)adenosine" RELATED [ChEBI:] xref: Beilstein:1064472 "Beilstein Registry Number" xref: ChemIDplus:25612-73-1 "CAS Registry Number" is_a: CHEBI:37096 ! adenosine 5'-phosphate [Term] id: CHEBI:47786 name: 16-oxo steroid alt_id: CHEBI:13583 alt_id: CHEBI:19161 alt_id: CHEBI:770 synonym: "16-oxo steroids" RELATED [ChEBI:] synonym: "16-oxosteroid" RELATED [UniProt:] synonym: "16-Oxosteroid" RELATED [KEGG COMPOUND:] synonym: "16-oxosteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01986 "KEGG COMPOUND" is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:47787 name: 11-oxo steroid alt_id: CHEBI:13773 alt_id: CHEBI:19127 alt_id: CHEBI:725 synonym: "11-oxo steroids" RELATED [ChEBI:] synonym: "11-oxosteroid" RELATED [UniProt:] synonym: "11-Oxosteroid" RELATED [KEGG COMPOUND:] synonym: "11-oxosteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01985 "KEGG COMPOUND" is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:47788 name: 3-oxo steroid alt_id: CHEBI:13607 alt_id: CHEBI:1653 alt_id: CHEBI:20182 synonym: "3-oxo steroids" RELATED [ChEBI:] synonym: "3-Oxosteroid" RELATED [KEGG COMPOUND:] synonym: "3-oxosteroid" RELATED [UniProt:] synonym: "3-oxosteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01876 "KEGG COMPOUND" is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:47789 name: 7-oxo steroid alt_id: CHEBI:13618 alt_id: CHEBI:20796 alt_id: CHEBI:2283 synonym: "7-oxo steroids" RELATED [ChEBI:] synonym: "7-oxosteroid" RELATED [UniProt:] synonym: "7-Oxosteroid" RELATED [KEGG COMPOUND:] synonym: "7-oxosteroids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01881 "KEGG COMPOUND" is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:47790 name: furofuran synonym: "furofurans" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:47791 name: phenylacetaldoxime def: "An aldoxime that has formula C8H9NO." [] synonym: "[H]C(Cc1ccccc1)=NO" RELATED SMILES [ChEBI:] synonym: "benzeneacetaldehyde, oxime" RELATED [ChemIDplus:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXISHLWVCSLKOJ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylacetaldoxime" EXACT [ChemIDplus:] synonym: "phenylethanal oxime" RELATED [IUPAC:] xref: ChemIDplus:2040645 "Beilstein Registry Number" xref: ChemIDplus:7028-48-0 "CAS Registry Number" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:47793 name: (E)-phenylacetaldoxime def: "A phenylacetaldoxime that has formula C8H9NO." [] synonym: "(1E)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E)-phenylethanal oxime" RELATED [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=CXISHLWVCSLKOJ-VQHVLOKHBB" RELATED InChIKey [ChEBI:] synonym: "O\\N=C\\Cc1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2612538 "Beilstein Registry Number" is_a: CHEBI:47791 ! phenylacetaldoxime [Term] id: CHEBI:47794 name: dihydrocamalexic acid synonym: "2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTVJFCVXYCPHB-YAQRNVERCD" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:22990 ! camalexin [Term] id: CHEBI:47795 name: (R)-dihydrocamalexic acid def: "A dihydrocamalexic acid that has formula C12H10N2O2S." [] synonym: "(4R)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTVJFCVXYCPHB-GEPYNMGZDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:47794 ! dihydrocamalexic acid relationship: is_enantiomer_of CHEBI:47796 ! (S)-dihydrocamalexic acid [Term] id: CHEBI:47796 name: (S)-dihydrocamalexic acid def: "A dihydrocamalexic acid that has formula C12H10N2O2S." [] synonym: "(4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" RELATED [ChEBI:] synonym: "[H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTVJFCVXYCPHB-AVDRGBJVDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:47794 ! dihydrocamalexic acid relationship: is_enantiomer_of CHEBI:47795 ! (R)-dihydrocamalexic acid [Term] id: CHEBI:47797 name: epi-progoitrin def: "A xi-progoitrin that has formula C11H18NO10S2." [] synonym: "(S)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:] synonym: "1-S-[(3S)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO10S2" RELATED FORMULA [ChEBI:] synonym: "epiprogoitrin" RELATED [ChemIDplus:] synonym: "InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6-,8-,9+,10-,11+/m1/s1/fC11H18NO10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-UMWQOVGTDD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(C[C@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:6133031 "Beilstein Registry Number" xref: ChemIDplus:19237-18-4 "CAS Registry Number" is_a: CHEBI:47798 ! xi-progoitrin [Term] id: CHEBI:47798 name: xi-progoitrin synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:] synonym: "C11H18NO10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5?,6-,8-,9+,10-,11+/m1/s1/fC11H18NO10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-OGISFNJQDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(CC(O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:6773020 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:5411 ! gluconapin [Term] id: CHEBI:47799 name: calcitetrol def: "A hydroxycalciol that has formula C27H44O4." [] synonym: "(1S,3R,5Z,7E,24R,25)-9,10-secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha,24R,25(OH)3D3" RELATED [ChEBI:] synonym: "1alpha,24R,25-trihydroxycholecalciferol" RELATED [ChEBI:] synonym: "1alpha,24R,25-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFZKUWGUJVKMHC-UKBUZQLGBQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:47042 ! hydroxycalciol [Term] id: CHEBI:4780 name: emetamine synonym: "6',7',10,11-tetramethoxy-1',2',3',4'-tetradehydroemetan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "C29H36N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Emetamine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBYXEBXZARTUSS-HMHJJOSWBV" RELATED InChIKey [ChEBI:] xref: Beilstein:100605 "Beilstein Registry Number" xref: KEGG COMPOUND:483-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C09420 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4781 ! emetine [Term] id: CHEBI:47800 name: anthracenamine synonym: "anthracenamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:62813-37-0 "CAS Registry Number" is_a: CHEBI:47801 ! anthracenamines is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:47801 name: anthracenamines is_a: CHEBI:46955 ! anthracenes [Term] id: CHEBI:47802 name: 5H-dibenzo[b,f]azepine alt_id: CHEBI:491140 def: "A dibenzoazepine that has formula C14H11N." [] synonym: "2,2'-iminostilbene" RELATED [ChemIDplus:] synonym: "2,3,6,7-dibenzazepine" RELATED [NIST Chemistry WebBook:] synonym: "5H-Dibenz[b,f]azepin" RELATED [NIST Chemistry WebBook:] synonym: "5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "5H-dibenzo[b,f]azepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "dibenz(b,f)azepine" RELATED [NIST Chemistry WebBook:] synonym: "iminostilbene" RELATED [ChemIDplus:] synonym: "InChI=1/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "N1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "o,o'-iminostilbene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1343358 "Beilstein Registry Number" xref: ChemIDplus:256-96-2 "CAS Registry Number" xref: NIST Chemistry WebBook:256-96-2 "CAS Registry Number" is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:47804 ! dibenzoazepine [Term] id: CHEBI:47803 name: (23S)-23,25,26-trihydroxycalciol def: "A hydroxycalciol that has formula C27H44O4." [] synonym: "(23S)-23,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "23S,25,26(OH)3D3" RELATED [ChEBI:] synonym: "23S,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "23S,25,26-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO" RELATED SMILES [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26?,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDIBDBUYVICGLY-VVFBGWIOBW" RELATED InChIKey [ChEBI:] is_a: CHEBI:47042 ! hydroxycalciol [Term] id: CHEBI:47804 name: dibenzoazepine synonym: "dibenzazepine" RELATED [ChEBI:] synonym: "dibenzoazepine" EXACT [ChEBI:] synonym: "dibenzoazepines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:47805 name: 25-hydroxy-24-oxocalciol def: "An oxocalciol that has formula C27H42O3." [] synonym: "(3S,5Z,7E)-3,25-dihydroxy-9,10-secocholesta-5,7,10-trien-24-one" EXACT IUPAC_NAME [IUPAC:] synonym: "24-Keto-25-hydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "24-oxo-25(OH)D3" RELATED [ChEBI:] synonym: "24-oxo-25-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "24-oxocalcidiol" RELATED [ChEBI:] synonym: "25-Hydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "25-Hydroxy-24-oxovitamin D3" RELATED [ChemIDplus:] synonym: "25-hydroxy-24-oxovitamin D3" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H42O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDZHNKIBJQESJA-AHMPPUFCBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:5628504 "Beilstein Registry Number" xref: ChemIDplus:74886-61-6 "CAS Registry Number" xref: LIPID MAPS:LMST03020164 "LIPID MAPS instance" is_a: CHEBI:47042 ! hydroxycalciol is_a: CHEBI:47806 ! oxocalciol [Term] id: CHEBI:47806 name: oxocalciol synonym: "oxocalciol" EXACT [ChEBI:] synonym: "oxocalciols" RELATED [ChEBI:] synonym: "oxocholecalciferol" RELATED [ChEBI:] synonym: "oxocholecalciferols" RELATED [ChEBI:] is_a: CHEBI:47836 ! oxo seco-steroid relationship: has_functional_parent CHEBI:28940 ! calciol [Term] id: CHEBI:47807 name: sulforaphane alt_id: CHEBI:175869 def: "A sulfoxide that has formula C6H11NOS2." [] synonym: "1-isothiocyanato-4-(methylsulfinyl)butane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isothiocyanatobutyl methyl sulfoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVMJBTUFCVSAD-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Sulforafan" RELATED [ChemIDplus:] synonym: "Sulforaphane" EXACT [ChemIDplus:] xref: Beilstein:1723237 "Beilstein Registry Number" xref: ChemIDplus:4478-93-7 "CAS Registry Number" is_a: CHEBI:35813 ! sulfoxide [Term] id: CHEBI:47808 name: (R)-sulforaphane alt_id: CHEBI:312953 def: "Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes." [] synonym: "(R)-1-isothiocyanato-4-(methylsulfinyl)butane" RELATED [ChemIDplus:] synonym: "1-isothiocyanato-4-[(R)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isothiocyanatobutyl methyl (R)-sulfoxide" RELATED [IUPAC:] synonym: "4-Methylsulfinylbutyl isothiocyanate" RELATED [ChemIDplus:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVMJBTUFCVSAD-SNVBAGLBBE" RELATED InChIKey [ChEBI:] synonym: "L-Sulforaphane" RELATED [ChemIDplus:] xref: Beilstein:1723238 "Beilstein Registry Number" xref: ChemIDplus:142825-10-3 "CAS Registry Number" is_a: CHEBI:47807 ! sulforaphane relationship: is_enantiomer_of CHEBI:47809 ! (S)-sulforaphane [Term] id: CHEBI:47809 name: (S)-sulforaphane def: "A sulforaphane that has formula C6H11NOS2." [] synonym: "1-isothiocyanato-4-[(S)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isothiocyanatobutyl methyl (S)-sulfoxide" RELATED [IUPAC:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "C[S@](=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVMJBTUFCVSAD-JTQLQIEIBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1723239 "Beilstein Registry Number" is_a: CHEBI:47807 ! sulforaphane relationship: is_enantiomer_of CHEBI:47808 ! (R)-sulforaphane [Term] id: CHEBI:4781 name: emetine alt_id: CHEBI:177129 synonym: "6',7',10,11-tetramethoxyemetan" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "C29H40N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cephaeline methyl ether" RELATED [ChemIDplus:] synonym: "Emetin" RELATED [ChemIDplus:] synonym: "Emetine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUVVAXYIELKVAI-CKBKHPSWBK" RELATED InChIKey [ChEBI:] synonym: "methyl cephaeline" RELATED [ChemIDplus:] xref: Beilstein:100834 "Beilstein Registry Number" xref: Beilstein:6253162 "Beilstein Registry Number" xref: ChemIDplus:483-18-1 "CAS Registry Number" xref: KEGG COMPOUND:483-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C09421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3533 ! cephaeline relationship: has_parent_hydride CHEBI:36380 ! emetan [Term] id: CHEBI:47810 name: C-glycosylpyridine synonym: "C-glycosylpyridines" RELATED [ChEBI:] is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:47811 name: penamcarboxylate synonym: "penamcarboxylates" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:35992 ! penams [Term] id: CHEBI:47812 name: (1S)-1,25-dihydroxy-24-oxocalciol def: "An oxocalciol that has formula C27H42O4." [] synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-24-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,25-Dihydroxy-24-oxo-vitamin D3" RELATED [ChemIDplus:] synonym: "1,25-Dihydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "1alpha,25-dihydroxy-24-oxocholecalciferol" RELATED [LIPID MAPS:] synonym: "1alpha,25-dihydroxy-24-oxovitamin D3" RELATED [LIPID MAPS:] synonym: "24-Kdhvd3" RELATED [ChemIDplus:] synonym: "24-Keto-1,25-dihydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "24-oxo-1alpha,25(OH)2D3" RELATED [ChEBI:] synonym: "24-oxo-1alpha,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "24-oxo-1alpha,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H42O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BWFQMABKLLTETH-YGQRWWDYBG" RELATED InChIKey [ChEBI:] xref: Beilstein:6005336 "Beilstein Registry Number" xref: ChemIDplus:76338-50-6 "CAS Registry Number" xref: LIPID MAPS:LMST03020186 "LIPID MAPS instance" is_a: CHEBI:47042 ! hydroxycalciol is_a: CHEBI:47806 ! oxocalciol [Term] id: CHEBI:47813 name: (1S)-1,23,25-trihydroxy-24-oxocalciol def: "An oxocalciol that has formula C27H42O5." [] synonym: "1,23,25-Tov" RELATED [ChemIDplus:] synonym: "1,23,25-Trihydroxy-24-oxo-vitamin D3" RELATED [ChemIDplus:] synonym: "1,23,25-Trihydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "23-hydroxy-24-oxocalcitriol" RELATED [ChEBI:] synonym: "24-oxo-1alpha,23,25(OH)3D3" RELATED [ChEBI:] synonym: "24-oxo-1alpha,23,25-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "24-oxo-23-hydroxycalcitriol" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H42O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARRIBDAUGOLZSJ-QEEPAQDXBU" RELATED InChIKey [ChEBI:] xref: Beilstein:6011886 "Beilstein Registry Number" xref: ChemIDplus:87147-48-6 "CAS Registry Number" is_a: CHEBI:47042 ! hydroxycalciol is_a: CHEBI:47806 ! oxocalciol [Term] id: CHEBI:47814 name: tetrahydrofuryl ether synonym: "tetrahydrofuryl ethers" RELATED [ChEBI:] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47815 name: gamma-hydroxy-L-arginine alt_id: CHEBI:10568 alt_id: CHEBI:20388 def: "A gamma-hydroxyarginine that has formula C6H14N4O3." [] synonym: "(2S)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-Hydroxy-L-arginine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1/f/h8,10,12H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCBKDJCJYBGTQ-SXGVGRCQDC" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:61370-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C08284 "KEGG COMPOUND" is_a: CHEBI:24658 ! hydroxy-L-arginine is_a: CHEBI:47829 ! gamma-hydroxyarginine [Term] id: CHEBI:47816 name: (4R)-4-hydroxy-L-arginine def: "A gamma-hydroxy-L-arginine that has formula C6H14N4O3." [] synonym: "(2S,4R)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:] synonym: "(4R)-4-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1/f/h8,10,12H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCBKDJCJYBGTQ-ZVNJTZDJDB" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C[C@@H](O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1726796 "Beilstein Registry Number" is_a: CHEBI:47815 ! gamma-hydroxy-L-arginine [Term] id: CHEBI:478164 name: cefepime alt_id: CHEBI:3486 alt_id: CHEBI:417511 alt_id: CHEBI:472385 alt_id: CHEBI:473919 alt_id: CHEBI:490442 alt_id: CHEBI:597288 def: "A semi-synthetic fourth-generation cephalosporin antibiotic bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It shows greater activity than third-generation agents against both Gram-positive and Gram-negative organisms, and is used as its hydrochloride salt for treatment of severe nosocomial pneumonia, infections caused by multi-resistant microorganisms (e.g. Pseudomonas aeruginosa) and empirical treatment of febrile neutropenia." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidinium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H24N6O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefepima" RELATED INN [ChemIDplus:] synonym: "cefepime" EXACT [ChEMBL:] synonym: "cefepime" RELATED INN [ChemIDplus:] synonym: "Cefepime" EXACT [KEGG COMPOUND:] synonym: "cefepimum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1/f/h22H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HVFLCNVBZFFHBT-QVIZEDFRDE" RELATED InChIKey [ChEBI:] xref: Beilstein:7453587 "Beilstein Registry Number" xref: DrugBank:DB01413 "DrugBank" xref: KEGG COMPOUND:88040-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C08111 "KEGG COMPOUND" xref: KEGG DRUG:D02376 "KEGG DRUG" xref: Patent:DE3307550 "Patent" xref: Patent:US4406899 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_base_of CHEBI:59349 ! cefepime(1+) [Term] id: CHEBI:47817 name: N(delta)-hydroxy-L-arginine def: "A hydroxy-L-arginine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/t4-/m0/s1/f/h8,11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KWDSFGYQALRPMG-QOWWWTHXDE" RELATED InChIKey [ChEBI:] synonym: "N(5)-(aminoiminomethyl)-N(5)-hydroxy-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-[amino(imino)methyl]-N(5)-hydroxy-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-hydroxy-L-arginine" RELATED [ChemIDplus:] synonym: "N[C@@H](CCCN(O)C(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6713408 "Beilstein Registry Number" xref: ChemIDplus:42599-90-6 "CAS Registry Number" is_a: CHEBI:24658 ! hydroxy-L-arginine [Term] id: CHEBI:47818 name: (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol def: "An oxocalciol that has formula C23H36O3." [] synonym: "(1S,3R,5Z,7E)-24-nor-9,10-secochola-5,7,10(19)-triene-1,3,23-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,23-Dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [ChemIDplus:] synonym: "1,23-Dtnv-D3" RELATED [ChemIDplus:] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol" RELATED [LIPID MAPS:] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [ChEBI:] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [LIPID MAPS:] synonym: "24,25,26,27-tetranor-1,23(OH)2D3" RELATED [ChEBI:] synonym: "24,25,26,27-tetranor-1alpha,23-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO" RELATED SMILES [ChEBI:] synonym: "C23H36O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QKSLGXKBRJBRQD-NKLFQLIUBG" RELATED InChIKey [ChEBI:] synonym: "tetranor 1alpha,23(OH)2D3" RELATED [ChEBI:] xref: Beilstein:5827948 "Beilstein Registry Number" xref: ChemIDplus:97903-37-2 "CAS Registry Number" xref: LIPID MAPS:LMST03020020 "LIPID MAPS instance" is_a: CHEBI:47042 ! hydroxycalciol is_a: CHEBI:47806 ! oxocalciol [Term] id: CHEBI:47819 name: N(5)-[amino(hydroxyimino)methyl]-L-ornithine def: "A N(omega)-hydroxy-L-arginine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h9,11H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-GFDNJHFSDV" RELATED InChIKey [ChEBI:] synonym: "N(5)-[amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCCNC(N)=NO)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4310566 "Beilstein Registry Number" is_a: CHEBI:28538 ! N(omega)-hydroxy-L-arginine is_a: CHEBI:47826 ! N(5)-[amino(hydroxyimino)methyl]ornithine relationship: is_tautomer_of CHEBI:43088 ! N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine [Term] id: CHEBI:47820 name: (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol def: "An oxocalciol that has formula C23H34O3." [] synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-al" EXACT IUPAC_NAME [IUPAC:] synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxycholecalciferol" RELATED [ChEBI:] synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxyvitamin B3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O" RELATED SMILES [ChEBI:] synonym: "C23H34O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOVGFTJYESGAEA-NKLFQLIUBU" RELATED InChIKey [ChEBI:] synonym: "tetranor-23-oxo-1alpha(OH)D3" RELATED [ChEBI:] xref: Beilstein:8806414 "Beilstein Registry Number" is_a: CHEBI:47042 ! hydroxycalciol is_a: CHEBI:47806 ! oxocalciol [Term] id: CHEBI:47821 name: N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine def: "A N(5)-[(E)-amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h9,11H,8H2/b10-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-ZKWSLXAUDC" RELATED InChIKey [ChEBI:] synonym: "N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCCN\\C(N)=N\\O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8415700 "Beilstein Registry Number" is_a: CHEBI:47819 ! N(5)-[amino(hydroxyimino)methyl]-L-ornithine is_a: CHEBI:47825 ! N(5)-[(E)-amino(hydroxyimino)methyl]ornithine [Term] id: CHEBI:478213 name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)boronic acid alt_id: CHEBI:41779 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38269 ! boronic acids is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:47822 name: N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine def: "A N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h9,11H,8H2/b10-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-BLQVJXPIDB" RELATED InChIKey [ChEBI:] synonym: "N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCCN\\C(N)=N/O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:47819 ! N(5)-[amino(hydroxyimino)methyl]-L-ornithine is_a: CHEBI:7101 ! N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine [Term] id: CHEBI:47823 name: N(omega)-hydroxyarginine synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N(omega)-hydroxyarginine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:47830 ! hydroxyarginine is_a: CHEBI:50760 ! N-hydroxy amino acid [Term] id: CHEBI:47824 name: (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol def: "A hydroxycalciol that has formula C24H36O2." [] synonym: "(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcholecalciferol" RELATED [ChEBI:] synonym: "(1S,3R,5Z,7E)-9,10-secochola-5,7,10,23-tetraene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "25,26,27-trinor-23-ene-1alpha(OH)D3" RELATED [ChEBI:] synonym: "25,26,27-trinor-23-ene-1alpha-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=C" RELATED SMILES [ChEBI:] synonym: "C24H36O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLAROWCGUOELFW-MSGYDIBBBG" RELATED InChIKey [ChEBI:] xref: Beilstein:10493197 "Beilstein Registry Number" is_a: CHEBI:47042 ! hydroxycalciol [Term] id: CHEBI:47825 name: N(5)-[(E)-amino(hydroxyimino)methyl]ornithine def: "A N(5)-[amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h9,11H,8H2/b10-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-YACKCJPZDO" RELATED InChIKey [ChEBI:] synonym: "N(5)-[(E)-amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(CCCN\\C(N)=N\\O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8689356 "Beilstein Registry Number" is_a: CHEBI:47826 ! N(5)-[amino(hydroxyimino)methyl]ornithine [Term] id: CHEBI:47826 name: N(5)-[amino(hydroxyimino)methyl]ornithine def: "A N(omega)-hydroxyarginine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h9,11H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-DSTFWSPSCA" RELATED InChIKey [ChEBI:] synonym: "N(5)-[amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(CCCNC(N)=NO)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:47823 ! N(omega)-hydroxyarginine relationship: is_tautomer_of CHEBI:47827 ! N(5)-[(hydroxyamino)(imino)methyl]ornithine [Term] id: CHEBI:47827 name: N(5)-[(hydroxyamino)(imino)methyl]ornithine def: "A N(omega)-hydroxyarginine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h8-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-GTWRPBDECT" RELATED InChIKey [ChEBI:] synonym: "N(5)-(N-hydroxycarbamimidoyl)ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[(hydroxyamino)(imino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(CCCNC(=N)NO)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:47823 ! N(omega)-hydroxyarginine relationship: is_tautomer_of CHEBI:47826 ! N(5)-[amino(hydroxyimino)methyl]ornithine [Term] id: CHEBI:47828 name: calcitroic acid def: "A hydroxycalciol that has formula C23H34O4." [] synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha-Hydroxy-23-carboxytetranorvitamin D" RELATED [ChemIDplus:] synonym: "1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid" RELATED [LIPID MAPS:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C23H34O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLYZRMZFUWLOZ-ZGYOENHKDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4552044 "Beilstein Registry Number" xref: ChemIDplus:71204-89-2 "CAS Registry Number" xref: LIPID MAPS:LMST03020013 "LIPID MAPS instance" is_a: CHEBI:47042 ! hydroxycalciol relationship: is_conjugate_acid_of CHEBI:58715 ! calcitroate [Term] id: CHEBI:47829 name: gamma-hydroxyarginine synonym: "InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/f/h8,10,12H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCBKDJCJYBGTQ-SJYLAHPNCN" RELATED InChIKey [ChEBI:] synonym: "NC(CC(O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:47830 ! hydroxyarginine [Term] id: CHEBI:47830 name: hydroxyarginine is_a: CHEBI:24662 ! hydroxy-amino acid [Term] id: CHEBI:47831 name: S,S-dimethyl-N-phenylsulfoximide def: "A sulfoximide that has formula C8H11NOS." [] synonym: "(CH3)2S(=O)=N-C6H5" RELATED [IUPAC:] synonym: "C8H11NOS" RELATED FORMULA [ChEBI:] synonym: "CS(C)(=O)=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "dimethyl(phenylimino)-lambda(6)-sulfanone" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H11NOS/c1-11(2,10)9-8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CXXZSRYALZVKCF-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "S,S-dimethyl-N-phenylsulfoximide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2082228 "Beilstein Registry Number" is_a: CHEBI:38084 ! sulfoximide [Term] id: CHEBI:47832 name: (2S,5R)-methionine sulfoximine def: "A L-methionine sulfoximine that has formula C5H12N2O3S." [] synonym: "(2S,5R)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R-(R*,S*))-S-(3-amino-3-carboxypropyl)-S-methylsulphoximide" RELATED [ChemIDplus:] synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:] synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTAYKAGBXMACB-AIXGRKOHDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4132527 "Beilstein Registry Number" xref: ChemIDplus:21752-31-8 "CAS Registry Number" is_a: CHEBI:28490 ! L-methionine sulfoximine [Term] id: CHEBI:47833 name: methionine sulfoximine def: "A sulfoximide that has formula C5H12N2O3S." [] synonym: "2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-(S-methylsulphonimidoyl)butyric acid" RELATED [ChemIDplus:] synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:] synonym: "CS(=N)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXTAYKAGBXMACB-FZOZFQFYCJ" RELATED InChIKey [ChEBI:] synonym: "Methionine sulfoximine" EXACT [ChemIDplus:] xref: Beilstein:1725509 "Beilstein Registry Number" xref: ChemIDplus:1982-67-8 "CAS Registry Number" is_a: CHEBI:25230 ! methionine derivative is_a: CHEBI:38084 ! sulfoximide [Term] id: CHEBI:47834 name: (23S,25R)-23,25,26-trihydroxycalciol def: "A (23S)-23,25,26-trihydroxycalciol that has formula C27H44O4." [] synonym: "(23S,25R)-23,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "(23S,25R)-23,25,26-trihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E,23S,25R)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "23S,25R,26(OH)3D3" RELATED [ChEBI:] synonym: "23S,25R,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "23S,25R,26-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)C[C@@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26-,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDIBDBUYVICGLY-CLKUJDLHBD" RELATED InChIKey [ChEBI:] xref: Beilstein:4578956 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020299 "LIPID MAPS instance" is_a: CHEBI:47803 ! (23S)-23,25,26-trihydroxycalciol [Term] id: CHEBI:47835 name: levibuprofen alt_id: CHEBI:418076 def: "An ibuprofen that has formula C13H18O2." [] synonym: "(-)-ibuprofen" RELATED [ChemIDplus:] synonym: "(2R)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEFNNWSXXWATRW-PSHKNSREDY" RELATED InChIKey [ChEBI:] xref: Beilstein:3590021 "Beilstein Registry Number" xref: Beilstein:3590023 "Beilstein Registry Number" xref: ChemIDplus:51146-57-7 "CAS Registry Number" is_a: CHEBI:5855 ! ibuprofen relationship: is_enantiomer_of CHEBI:43415 ! dexibuprofen [Term] id: CHEBI:47836 name: oxo seco-steroid synonym: "oxo seco-steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:47837 name: calcitriol 26,23-lactone def: "A steroid lactone that has formula C27H40O5." [] synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one" RELATED [IUPAC:] synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trieno-26,23-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha,25-dihydroxycholecalciferol 26,23-lactone" RELATED [ChEBI:] synonym: "1alpha,25-dihydroxyvitamin D3 26,23-lactone" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC1CC(C)(O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "C27H40O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21?,22-,23+,24+,26-,27?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMYIVSWWSRCZFA-DKRDSXHXBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:26766 ! steroid lactone relationship: has_functional_parent CHEBI:17823 ! calcitriol [Term] id: CHEBI:47838 name: nitrile oxide is_a: CHEBI:35283 ! nitrilium betaine [Term] id: CHEBI:47839 name: nitrile sulfide is_a: CHEBI:35283 ! nitrilium betaine [Term] id: CHEBI:47840 name: nitrile selenide is_a: CHEBI:35283 ! nitrilium betaine [Term] id: CHEBI:47841 name: acetonitrile oxide def: "A nitrile oxide that has formula C2H3NO." [] synonym: "(ethylidyneazaniumyl)oxidanide" RELATED [IUPAC:] synonym: "acetonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "CC#N=O" RELATED SMILES [ChEBI:] synonym: "CH3-C#NO" RELATED [ChEBI:] synonym: "CH3CNO" RELATED [NIST Chemistry WebBook:] synonym: "ethylidyneazane oxide" RELATED [ChEBI:] synonym: "InChI=1/C2H3NO/c1-2-3-4/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PFCUZDIEKKTHCH-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:605329 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7063-95-8 "CAS Registry Number" is_a: CHEBI:47838 ! nitrile oxide relationship: has_functional_parent CHEBI:38472 ! acetonitrile [Term] id: CHEBI:47842 name: acetonitrile sulfide def: "A nitrile sulfide that has formula C2H3NS." [] synonym: "(ethylidyneazaniumyl)sulfanide" RELATED [IUPAC:] synonym: "acetonitrile sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3NS" RELATED FORMULA [ChEBI:] synonym: "CC#N=S" RELATED SMILES [ChEBI:] synonym: "CH3-C#NS" RELATED [ChEBI:] synonym: "ethylidyneazane sulfide" RELATED [ChEBI:] synonym: "InChI=1/C2H3NS/c1-2-3-4/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FJCAOLMXSYNCIW-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:4949553 "Beilstein Registry Number" is_a: CHEBI:47839 ! nitrile sulfide relationship: has_functional_parent CHEBI:38472 ! acetonitrile [Term] id: CHEBI:47843 name: dithiane synonym: "C4H8S2" RELATED FORMULA [ChEBI:] synonym: "dithiacyclohexane" RELATED [ChEBI:] synonym: "Dithian" RELATED [ChEBI:] synonym: "dithiane" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:51652 ! dithianes [Term] id: CHEBI:47844 name: 1,2-dithiane def: "A dithiane that has formula C4H8S2." [] synonym: "1,2-dithiacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dithian" RELATED [ChEBI:] synonym: "1,2-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CCSSC1" RELATED SMILES [ChEBI:] synonym: "C4H8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8S2/c1-2-4-6-5-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXWGKAYMVASWDQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "o-dithiane" RELATED [NIST Chemistry WebBook:] synonym: "tetramethylene disulfide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:102504 "Beilstein Registry Number" xref: ChemIDplus:505-20-4 "CAS Registry Number" xref: NIST Chemistry WebBook:505-20-4 "CAS Registry Number" is_a: CHEBI:47843 ! dithiane [Term] id: CHEBI:47845 name: 1,3-dithiane def: "A dithiane that has formula C4H8S2." [] synonym: "1,3-dithiacyclohexane" RELATED [ChemIDplus:] synonym: "1,3-Dithian" RELATED [ChEBI:] synonym: "1,3-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CSCSC1" RELATED SMILES [ChEBI:] synonym: "C4H8S2" RELATED FORMULA [ChEBI:] synonym: "dithiane-1,3" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H8S2/c1-2-5-4-6-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WQADWIOXOXRPLN-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "m-dithiane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:102534 "Beilstein Registry Number" xref: ChemIDplus:505-23-7 "CAS Registry Number" xref: Gmelin:26321 "Gmelin Registry Number" xref: NIST Chemistry WebBook:505-23-7 "CAS Registry Number" is_a: CHEBI:47843 ! dithiane [Term] id: CHEBI:47846 name: nitrile ylide def: "A 1,3-dipolar compound having the structure: RC#N(+)-C(-)R2 <-> RC(-)=N(+)=CR2 <-> RC(+)=NC(-)R2 <-> R(.)C(.)-N=CR2." [] synonym: "iluro de nitrilo" RELATED [IUPAC:] synonym: "iluros de nitrilo" RELATED [IUPAC:] synonym: "nitrile ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "ylure de nitrile" RELATED [IUPAC:] is_a: CHEBI:35283 ! nitrilium betaine is_a: CHEBI:51152 ! nitrogen ylide [Term] id: CHEBI:47847 name: 2-(ethylidyneammonio)propan-2-ide def: "A nitrile ylide that has formula C5H9N." [] synonym: "2-(ethylidyneazaniumyl)propan-2-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "CC#[N+][C-](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N/c1-4-6-5(2)3/h1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHWYJHZOWRJJDD-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:47846 ! nitrile ylide [Term] id: CHEBI:47848 name: azirine synonym: "azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent [Term] id: CHEBI:47849 name: phosphole synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "phosphole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent [Term] id: CHEBI:47850 name: 2H-phosphole def: "A phosphole that has formula C4H5P." [] synonym: "2H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC=P1" RELATED SMILES [ChEBI:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CTJCNGICLXYWOR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:47849 ! phosphole [Term] id: CHEBI:47851 name: 3H-phosphole def: "A phosphole that has formula C4H5P." [] synonym: "3H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CP=C1" RELATED SMILES [ChEBI:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FIUMNRONOVLYSS-UHFFFAOYAV" RELATED InChIKey [ChEBI:] is_a: CHEBI:47849 ! phosphole [Term] id: CHEBI:47852 name: fluoroalcohol is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:47853 name: chloro group alt_id: CHEBI:30036 alt_id: CHEBI:47328 synonym: "-Cl" RELATED [IUPAC:] synonym: "chloro" EXACT IUPAC_NAME [IUPAC:] synonym: "CHLORO GROUP" EXACT [PDBeChem:] synonym: "Cl" RELATED FORMULA [ChEBI:] xref: PDBeChem:CLO "PDBeChem" is_a: CHEBI:47854 ! halo group relationship: is_substituent_group_from CHEBI:17883 ! hydrogen chloride [Term] id: CHEBI:47854 name: halo group synonym: "halido group" RELATED [ChEBI:] synonym: "halo groups" RELATED [ChEBI:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:47855 name: difluoromethane alt_id: CHEBI:290678 def: "A fluoromethane that has formula CH2F2." [] synonym: "[H]C([H])(F)F" RELATED SMILES [ChEBI:] synonym: "CF2H2" RELATED [ChEBI:] synonym: "CH2F2" RELATED [NIST Chemistry WebBook:] synonym: "CH2F2" RELATED FORMULA [ChEBI:] synonym: "Difluormethan" RELATED [ChEBI:] synonym: "difluoromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Freon 32" RELATED [ChemIDplus:] synonym: "InChI=1/CH2F2/c2-1-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RWRIWBAIICGTTQ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "methylene difluoride" RELATED [ChemIDplus:] synonym: "methylene fluoride" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1730795 "Beilstein Registry Number" xref: ChemIDplus:75-10-5 "CAS Registry Number" xref: Gmelin:259463 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-10-5 "CAS Registry Number" is_a: CHEBI:39281 ! fluoromethanes [Term] id: CHEBI:47856 name: citronellal alt_id: CHEBI:584233 def: "A monoterpenoid." [] synonym: "2,3-dihydrocitral" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethyl-6-octen-1-al" RELATED [ChemIDplus:] synonym: "3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)CC(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "beta-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NEHNMFOYXAPHSD-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1209447 "Beilstein Registry Number" xref: Beilstein:1720789 "Beilstein Registry Number" xref: ChemIDplus:106-23-0 "CAS Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" xref: Gmelin:1521962 "Gmelin Registry Number" xref: NIST Chemistry WebBook:106-23-0 "CAS Registry Number" is_a: CHEBI:25409 ! monoterpenoid [Term] id: CHEBI:47857 name: ureas alt_id: CHEBI:27220 alt_id: CHEBI:36947 synonym: "urea derivatives" RELATED [ChEBI:] is_a: CHEBI:33256 ! primary amide relationship: has_functional_parent CHEBI:16199 ! urea [Term] id: CHEBI:47858 name: 1-piperideine alt_id: CHEBI:19091 alt_id: CHEBI:8237 def: "A piperideine that has formula C5H9N." [] synonym: "1-Piperideine" EXACT [ChemIDplus:] synonym: "2,3,4,5-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CCN=CC1" RELATED SMILES [ChEBI:] synonym: "C5H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Delta(1)-piperideine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DWKUKQRKVCMOLP-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Piperideine" RELATED [KEGG COMPOUND:] xref: Beilstein:103492 "Beilstein Registry Number" xref: ChemIDplus:505-18-0 "CAS Registry Number" xref: Gmelin:485913 "Gmelin Registry Number" xref: KEGG COMPOUND:C06181 "KEGG COMPOUND" xref: NIST Chemistry WebBook:505-18-0 "CAS Registry Number" is_a: CHEBI:26145 ! piperideine [Term] id: CHEBI:47859 name: 2-piperideine def: "A piperideine that has formula C5H9N." [] synonym: "1,2,3,4-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CNC=CC1" RELATED SMILES [ChEBI:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSWICNJIUPRZIK-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:1560244 "Beilstein Registry Number" is_a: CHEBI:26145 ! piperideine [Term] id: CHEBI:47860 name: 3-piperideine def: "A piperideine that has formula C5H9N." [] synonym: "1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5,6-tetrahydropyridine" RELATED [ChemIDplus:] synonym: "C1CC=CCN1" RELATED SMILES [ChEBI:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "Delta(3)-piperideine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTAHXMZRJCZXDL-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:103392 "Beilstein Registry Number" xref: ChemIDplus:694-05-3 "CAS Registry Number" xref: Gmelin:25957 "Gmelin Registry Number" xref: NIST Chemistry WebBook:694-05-3 "CAS Registry Number" is_a: CHEBI:26145 ! piperideine [Term] id: CHEBI:47861 name: dioxidofluorate(1-) def: "A fluorine oxoanion that has formula FO2." [] synonym: "[FO2](-)" RELATED [ChEBI:] synonym: "[O-][F+][O-]" RELATED SMILES [ChEBI:] synonym: "dioxidofluorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoroniumdiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "FO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/FO2/c2-1-3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIFGGXCWBKFDEW-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "OFO(-)" RELATED [ChEBI:] xref: Gmelin:1146747 "Gmelin Registry Number" is_a: CHEBI:37752 ! fluorine oxide is_a: CHEBI:47865 ! fluorine oxoanion relationship: is_conjugate_base_of CHEBI:47862 ! fluorous acid [Term] id: CHEBI:47862 name: fluorous acid def: "A fluorine oxoacid that has formula FHO2." [] synonym: "[H]O[F]=O" RELATED SMILES [ChEBI:] synonym: "F(O)OH" RELATED [IUPAC:] synonym: "FHO2" RELATED FORMULA [ChEBI:] synonym: "fluorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidofluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(3)-fluoranone" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/FHO2/c2-1-3/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCBQUQZRAYSEST-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Gmelin:2175052 "Gmelin Registry Number" is_a: CHEBI:47863 ! fluorine oxoacid relationship: is_conjugate_acid_of CHEBI:47861 ! dioxidofluorate(1-) [Term] id: CHEBI:47863 name: fluorine oxoacid is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:33425 ! halogen oxoacid [Term] id: CHEBI:47864 name: hypofluorous acid def: "A fluorine oxoacid that has formula FHO." [] synonym: "[H]OF" RELATED SMILES [ChEBI:] synonym: "FHO" RELATED FORMULA [ChEBI:] synonym: "fluoranol" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridohydridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "FOH" RELATED [IUPAC:] synonym: "HOF" RELATED [IUPAC:] synonym: "hypofluorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/FHO/c1-2/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=AQYSYJUIMQTRMV-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14034-79-8 "CAS Registry Number" xref: Gmelin:539 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14034-79-8 "CAS Registry Number" is_a: CHEBI:47863 ! fluorine oxoacid relationship: is_conjugate_acid_of CHEBI:30244 ! hypofluorite [Term] id: CHEBI:47865 name: fluorine oxoanion synonym: "fluorine oxoanion" EXACT [ChEBI:] synonym: "fluorine oxoanions" RELATED [ChEBI:] is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:33443 ! halogen oxoanion [Term] id: CHEBI:47866 name: dioxygen difluoride def: "A fluorine oxide that has formula F2O2." [] synonym: "bis(fluoridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "difluorodioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxygen difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F2O2" RELATED FORMULA [ChEBI:] synonym: "fluorine dioxide" RELATED [ChemIDplus:] synonym: "FOOF" RELATED [NIST Chemistry WebBook:] synonym: "FOOF" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2O2/c1-3-4-2" RELATED InChI [ChEBI:] synonym: "InChIKey=REAOZOPEJGPVCB-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O2F2" RELATED [IUPAC:] synonym: "perfluoroperoxide" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:7783-44-0 "CAS Registry Number" xref: Gmelin:1570 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7783-44-0 "CAS Registry Number" is_a: CHEBI:37752 ! fluorine oxide [Term] id: CHEBI:47867 name: indicator def: "Anything used in a scientific experiment to indicate the presence of a substance or quality, change in a body, etc." [] synonym: "Indikator" RELATED [ChEBI:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:47868 name: photosensitizing agent is_a: CHEBI:23888 ! drug [Term] id: CHEBI:47869 name: thioglycolate(2-) def: "A monocarboxylic acid anion that has formula C2H2O2S." [] synonym: "[O-]C(=O)C[S-]" RELATED SMILES [ChEBI:] synonym: "C2H2O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2/fC2H2O2S/h5h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CWERGRDVMFNCDR-CXHPIYGFCJ" RELATED InChIKey [ChEBI:] synonym: "mercaptoacetic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "sulfidoacetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3903781 "Beilstein Registry Number" xref: ChemIDplus:16561-17-4 "CAS Registry Number" xref: Gmelin:324389 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30066 ! thioglycolate(1-) [Term] id: CHEBI:47870 name: (methylthio)acetic acid alt_id: CHEBI:18836 alt_id: CHEBI:8966 synonym: "(methylsulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Methylthio)acetic acid" EXACT [KEGG COMPOUND:] synonym: "2-methylthioacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGTBAIVLETUVCG-JLSKMEETCT" RELATED InChIKey [ChEBI:] synonym: "S-Methylthioglycolate" RELATED [KEGG COMPOUND:] xref: Beilstein:1740201 "Beilstein Registry Number" xref: ChemIDplus:2444-37-3 "CAS Registry Number" xref: Gmelin:260045 "Gmelin Registry Number" xref: KEGG COMPOUND:2444-37-3 "CAS Registry Number" xref: KEGG COMPOUND:C03173 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2444-37-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:30065 ! thioglycolic acid relationship: is_conjugate_acid_of CHEBI:18071 ! (methylthio)acetate [Term] id: CHEBI:47871 name: mercaptopropanoic acid synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "mercaptopropionic acid" RELATED [ChemIDplus:] synonym: "sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:30232-12-3 "CAS Registry Number" is_a: CHEBI:33576 ! sulfur-containing carboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:47872 name: 2-mercaptopropanoic acid def: "A mercaptopropanoic acid that has formula C3H6O2S." [] synonym: "2-mercaptopropanoic acid" EXACT [ChemIDplus:] synonym: "2-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-thiolactic acid" RELATED [ChemIDplus:] synonym: "2-thiolpropionic acid" RELATED [ChemIDplus:] synonym: "alpha-mercaptopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "CC(S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMNLUUOXGOOLSP-JLSKMEETCG" RELATED InChIKey [ChEBI:] synonym: "thiolactic acid" RELATED [ChemIDplus:] xref: Beilstein:506218 "Beilstein Registry Number" xref: ChemIDplus:79-42-5 "CAS Registry Number" xref: Gmelin:278121 "Gmelin Registry Number" xref: NIST Chemistry WebBook:79-42-5 "CAS Registry Number" is_a: CHEBI:47871 ! mercaptopropanoic acid [Term] id: CHEBI:47873 name: (S)-2-mercaptopropanoic acid def: "A 2-mercaptopropanoic acid that has formula C3H6O2S." [] synonym: "(2S)-2-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "(2S)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m0/s1/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMNLUUOXGOOLSP-YIHAPABYDD" RELATED InChIKey [ChEBI:] xref: Beilstein:1720254 "Beilstein Registry Number" is_a: CHEBI:47872 ! 2-mercaptopropanoic acid relationship: is_enantiomer_of CHEBI:47874 ! (R)-2-mercaptopropanoic acid [Term] id: CHEBI:47874 name: (R)-2-mercaptopropanoic acid def: "A 2-mercaptopropanoic acid that has formula C3H6O2S." [] synonym: "(2R)-2-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMNLUUOXGOOLSP-DUOZNTKNDH" RELATED InChIKey [ChEBI:] xref: Beilstein:1720255 "Beilstein Registry Number" is_a: CHEBI:47872 ! 2-mercaptopropanoic acid relationship: is_enantiomer_of CHEBI:47873 ! (S)-2-mercaptopropanoic acid [Term] id: CHEBI:47875 name: tetrabromomethane def: "A bromomethane that has formula CBr4." [] synonym: "BrC(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "carbon bromide" RELATED [NIST Chemistry WebBook:] synonym: "carbon tetrabromide" RELATED [ChemIDplus:] synonym: "CBr4" RELATED [IUPAC:] synonym: "CBr4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CBr4/c2-1(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=HJUGFYREWKUQJT-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Kohlenstofftetrabromid" RELATED [ChEBI:] synonym: "methane tetrabromide" RELATED [NIST Chemistry WebBook:] synonym: "tetrabromidocarbon" RELATED [IUPAC:] synonym: "Tetrabromkohlenstoff" RELATED [ChEBI:] synonym: "Tetrabrommethan" RELATED [ChEBI:] synonym: "tetrabromomethane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1732799 "Beilstein Registry Number" xref: ChemIDplus:558-13-4 "CAS Registry Number" xref: Gmelin:26450 "Gmelin Registry Number" xref: NIST Chemistry WebBook:558-13-4 "CAS Registry Number" is_a: CHEBI:39278 ! bromomethanes [Term] id: CHEBI:47876 name: 5-methyl-2'-deoxycytidine alt_id: CHEBI:20609 alt_id: CHEBI:2090 alt_id: CHEBI:43886 def: "A 2'-deoxycytidine that has formula C10H15N3O4." [] synonym: "2'-deoxy-5-methylcytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-METHYL-2'-DEOXYCYTIDINE" EXACT [PDBeChem:] synonym: "5-Methyl-2'-deoxycytidine" EXACT [KEGG COMPOUND:] synonym: "5-methyldeoxycytidine" RELATED [ChemIDplus:] synonym: "C10H15N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LUCHPKXVUGJYGU-WLKPGDTIDK" RELATED InChIKey [ChEBI:] xref: Beilstein:24189 "Beilstein Registry Number" xref: ChemIDplus:838-07-3 "CAS Registry Number" xref: KEGG COMPOUND:838-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C03592 "KEGG COMPOUND" xref: PDBeChem:MCY "PDBeChem" is_a: CHEBI:15698 ! 2'-deoxycytidine [Term] id: CHEBI:47877 name: hexose 6-phosphate is_a: CHEBI:47878 ! hexose phosphate [Term] id: CHEBI:47878 name: hexose phosphate is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:47879 name: 3-hydroxymethylcephalosporin alt_id: CHEBI:13599 alt_id: CHEBI:1548 alt_id: CHEBI:20075 synonym: "3-Hydroxymethyl ceph-3-em-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxymethylceph-3-em-4-carboxylate" RELATED [UniProt:] synonym: "3-hydroxymethylcephalosporins" RELATED [ChEBI:] synonym: "C9H8N2O5SR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04448 "KEGG COMPOUND" is_a: CHEBI:23066 ! cephalosporin [Term] id: CHEBI:47880 name: steroid ester alt_id: CHEBI:26762 synonym: "steroid esters" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid is_a: CHEBI:35701 ! ester [Term] id: CHEBI:47881 name: 3-oxo monocarboxylic acid alt_id: CHEBI:13600 alt_id: CHEBI:1619 alt_id: CHEBI:35949 synonym: "3-Oxo acid" RELATED [KEGG COMPOUND:] synonym: "3-oxo acid" RELATED [UniProt:] synonym: "3-oxo monocarboxylic acids" RELATED [ChEBI:] synonym: "C3H2O3R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01656 "KEGG COMPOUND" is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:47882 name: cyclic polypyrrole synonym: "cyclic polypyrroles" RELATED [ChEBI:] synonym: "macrocyclic polypyrroles" EXACT IUPAC_NAME [IUPAC:] synonym: "polypyrrole macrocycles" RELATED [ChEBI:] is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:47883 name: cyclic pentapyrrole synonym: "cyclic pentapyrroles" RELATED [ChEBI:] synonym: "macrocyclic pentapyrrole" RELATED [ChEBI:] synonym: "macrocyclic pentapyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:47038 ! pentapyrrole is_a: CHEBI:47882 ! cyclic polypyrrole [Term] id: CHEBI:47884 name: expanded porphyrin is_a: CHEBI:47882 ! cyclic polypyrrole [Term] id: CHEBI:47885 name: dinucleotide alt_id: CHEBI:13207 alt_id: CHEBI:23823 alt_id: CHEBI:4626 synonym: "C10H18O13P2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dinucleotide" EXACT [KEGG COMPOUND:] synonym: "dinucleotide" EXACT [UniProt:] synonym: "dinucleotides" RELATED [ChEBI:] xref: KEGG COMPOUND:C01910 "KEGG COMPOUND" is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:47886 name: methyl prednisolone-16-carboxylate def: "A steroid acid ester that has formula C23H30O7." [] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C23H30O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16?,17-,19+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNIXVWCOGOOOGH-ZIIXMLBZBH" RELATED InChIKey [ChEBI:] synonym: "methyl (11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" RELATED [ChEBI:] synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10733581 "Beilstein Registry Number" is_a: CHEBI:47887 ! steroid acid ester relationship: has_functional_parent CHEBI:47888 ! prednisolone-16-carboxylic acid [Term] id: CHEBI:47887 name: steroid acid ester synonym: "steroid acid esters" RELATED [ChEBI:] is_a: CHEBI:47880 ! steroid ester [Term] id: CHEBI:47888 name: prednisolone-16-carboxylic acid def: "A steroid acid that has formula C22H28O7." [] synonym: "(11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" RELATED [ChEBI:] synonym: "11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C22H28O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15?,16-,18+,20-,21-,22-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXQRWCHLWOYTA-YGSOWOSADY" RELATED InChIKey [ChEBI:] is_a: CHEBI:47891 ! steroid acid relationship: has_functional_parent CHEBI:8378 ! prednisolone [Term] id: CHEBI:47889 name: prednisolone-16alpha-carboxylic acid def: "A prednisolone-16-carboxylic acid that has formula C22H28O7." [] synonym: "(11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" RELATED [ChEBI:] synonym: "11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C22H28O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDXQRWCHLWOYTA-MHPDQALVDL" RELATED InChIKey [ChEBI:] xref: Beilstein:6750179 "Beilstein Registry Number" is_a: CHEBI:47888 ! prednisolone-16-carboxylic acid [Term] id: CHEBI:47890 name: methyl prednisolone-16alpha-carboxylate def: "A methyl prednisolone-16-carboxylate that has formula C23H30O7." [] synonym: "16alpha-methoxycarbonylprednisolone" RELATED [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C23H30O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNIXVWCOGOOOGH-UAHQIDPDBU" RELATED InChIKey [ChEBI:] synonym: "methyl (11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" RELATED [ChEBI:] synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione-16-carboxylic acid" RELATED [ChemIDplus:] xref: Beilstein:4213580 "Beilstein Registry Number" xref: ChemIDplus:111802-47-2 "CAS Registry Number" is_a: CHEBI:47886 ! methyl prednisolone-16-carboxylate relationship: has_functional_parent CHEBI:47889 ! prednisolone-16alpha-carboxylic acid [Term] id: CHEBI:47891 name: steroid acid synonym: "steroid acids" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:47892 name: 4'-O-beta-D-glucosyl-cis-p-coumarate def: "A 4-O-beta-D-glucosyl-4-coumarate that has formula C15H17O8." [] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [ChEBI:] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1/fC15H17O8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-VUFOGXLLDX" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06739 "KEGG COMPOUND" is_a: CHEBI:47893 ! 4-O-beta-D-glucosyl-4-coumarate relationship: is_conjugate_base_of CHEBI:16099 ! 4'-O-beta-D-glucosyl-cis-p-coumaric acid [Term] id: CHEBI:47893 name: 4-O-beta-D-glucosyl-4-coumarate synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [ChEBI:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-Glucosyl-4-hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/t10-,12-,13+,14-,15-/m1/s1/fC15H17O8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJFYQZQUAULRDF-VQRGIXJBDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04415 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32373 ! 4-coumarate relationship: is_conjugate_base_of CHEBI:17335 ! 4-O-beta-D-glucosyl-4-coumaric acid [Term] id: CHEBI:47894 name: 1,2-dideoxyribose phosphate synonym: "1,2-dideoxyribose phosphates" RELATED [ChEBI:] is_a: CHEBI:23634 ! deoxyaldopentose phosphate [Term] id: CHEBI:47895 name: 1-(2-deoxyribosyl)imidazole synonym: "1-(2-deoxyribosyl)imidazoles" RELATED [ChEBI:] is_a: CHEBI:48117 ! 1-glycosylimidazole [Term] id: CHEBI:47896 name: pyridine nucleoside synonym: "pyridine nucleosides" RELATED [ChEBI:] is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:36979 ! N-glycosylpyridine [Term] id: CHEBI:47897 name: 4'-deoxy-4'-iododoxorubicin def: "An organoiodine compound that has formula C27H28INO10." [] synonym: "(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Iodo-4'-deoxydoxorubicin" RELATED [ChemIDplus:] synonym: "C27H28INO10" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDQGEKGUTOTUNV-TZSSRYMLBS" RELATED InChIKey [ChEBI:] synonym: "Iododoxorubicin" RELATED [ChemIDplus:] xref: Beilstein:9032204 "Beilstein Registry Number" xref: ChemIDplus:83997-75-5 "CAS Registry Number" is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:28748 ! doxorubicin relationship: is_conjugate_acid_of CHEBI:42037 ! 4'-deoxy-4'-iododoxorubicinium [Term] id: CHEBI:47898 name: 4'-epidoxorubicin alt_id: CHEBI:101114 synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Epiadriamycin" RELATED [ChemIDplus:] synonym: "C27H29NO11" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "Epiadriamycin" RELATED [ChemIDplus:] synonym: "Epirubicin" RELATED [ChemIDplus:] synonym: "InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOJJSUZBOXZQNB-VTZDEGQIBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1445812 "Beilstein Registry Number" xref: ChemIDplus:56420-45-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:28748 ! doxorubicin relationship: is_conjugate_acid_of CHEBI:41983 ! 4'-epidoxorubicinium [Term] id: CHEBI:47899 name: red chlorophyll catabolite def: "A biladiene that has formula C35H38N4O7." [] synonym: "(7S,8S,10(1)R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-10(1)-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,10(2)(21H)-dione" RELATED [JCBN:] synonym: "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "C35H38N4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1/f/h39,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDEZVOKVUGXDCZ-PVHNUTTPDT" RELATED InChIKey [ChEBI:] synonym: "RCC" RELATED [ChEBI:] xref: Beilstein:7847243 "Beilstein Registry Number" is_a: CHEBI:36735 ! biladienes relationship: has_functional_parent CHEBI:36733 ! biladiene-ab relationship: is_conjugate_acid_of CHEBI:58716 ! red chlorophyll catabolite(2-) [Term] id: CHEBI:479 name: 1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose alt_id: CHEBI:446439 def: "A galloyl alpha-D-glucose that has formula C34H28O22." [] synonym: "1,2,3,4-Tetragalloyl-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H28O22" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFLTYUCKJRFDOU-UEKZKNBCBP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:132023-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C10243 "KEGG COMPOUND" is_a: CHEBI:49215 ! galloyl alpha-D-glucose [Term] id: CHEBI:47900 name: 1,3-dimethyladamantane def: "A polycyclic alkane that has formula C12H20." [] synonym: "1,3-dimethyladamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dimethyltricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "C12H20" RELATED FORMULA [ChEBI:] synonym: "CC12CC3CC(C1)CC(C)(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNOIUTVJRWADX-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:1849176 "Beilstein Registry Number" xref: ChemIDplus:702-79-4 "CAS Registry Number" xref: NIST Chemistry WebBook:702-79-4 "CAS Registry Number" is_a: CHEBI:35713 ! polycyclic alkane is_a: CHEBI:51339 ! adamantanes relationship: has_parent_hydride CHEBI:40519 ! adamantane [Term] id: CHEBI:47901 name: alkanesulfonic acid alt_id: CHEBI:13809 alt_id: CHEBI:33553 def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an alkyl group." [] synonym: "alkanesulfonic acid" EXACT [UniProt:] synonym: "alkanesulfonic acids" RELATED [ChEBI:] synonym: "alkylsulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid relationship: has_part CHEBI:22323 ! alkyl group [Term] id: CHEBI:47902 name: idopyranuronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24769 ! iduronic acid [Term] id: CHEBI:47903 name: L-idopyranuronic acid def: "An idopyranuronic acid that has formula C6H10O7." [] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-RDBHTDEBDL" RELATED InChIKey [ChEBI:] synonym: "L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2213581 "Beilstein Registry Number" is_a: CHEBI:47902 ! idopyranuronic acid [Term] id: CHEBI:47904 name: 4-maleylacetoacetic acid alt_id: CHEBI:1888 alt_id: CHEBI:20434 def: "An oxo dicarboxylic acid that has formula C8H8O6." [] synonym: "(2Z)-4,6-dioxooct-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Maleylacetoacetate" RELATED [KEGG COMPOUND:] synonym: "4-Maleylacetoacetic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GACSIVHAIFQKTC-JKXPHXCCDV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(=O)CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1726100 "Beilstein Registry Number" xref: KEGG COMPOUND:5698-52-2 "CAS Registry Number" xref: KEGG COMPOUND:C01036 "KEGG COMPOUND" is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: has_functional_parent CHEBI:36279 ! oct-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:17105 ! 4-maleylacetoacetate [Term] id: CHEBI:47905 name: coniferyl acetate synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\COC(C)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=XLZFUNZRKIQHOL-ONEGZZNKBP" RELATED InChIKey [ChEBI:] xref: Beilstein:5433401 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17745 ! coniferol [Term] id: CHEBI:47908 name: alkanethiol alt_id: CHEBI:13812 alt_id: CHEBI:22328 alt_id: CHEBI:2585 def: "An alkanethiol is a compound in which a sulfanyl group, -SH, is attached to an alkyl group." [] synonym: "alkanethiols" RELATED [ChEBI:] synonym: "Alkyl thiol" RELATED [KEGG COMPOUND:] synonym: "alkyl thiol" RELATED [UniProt:] synonym: "alkyl thiols" RELATED [ChEBI:] synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00812 "KEGG COMPOUND" is_a: CHEBI:29256 ! thiol [Term] id: CHEBI:47909 name: 3-oxo Delta(4)-steroid alt_id: CHEBI:13604 alt_id: CHEBI:1626 alt_id: CHEBI:20157 synonym: "3-oxo Delta(4)-steroids" RELATED [ChEBI:] synonym: "3-oxo-Delta(4)-steroid" RELATED [UniProt:] synonym: "3-Oxo-delta4-steroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00619 "KEGG COMPOUND" is_a: CHEBI:47788 ! 3-oxo steroid [Term] id: CHEBI:4791 name: endosulfan alt_id: CHEBI:428202 def: "A cyclic sulfite ester that has formula C9H6Cl6O3S." [] synonym: "1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite" RELATED [ChemIDplus:] synonym: "1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphite" RELATED [ChemIDplus:] synonym: "1,9,10,11,12,12-hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxide" RELATED [IUPAC:] synonym: "6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfite" RELATED [ChemIDplus:] synonym: "C9H6Cl6O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "Endosulfan" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RDYMFSUJUZBWLH-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1262315 "Beilstein Registry Number" xref: ChemIDplus:115-29-7 "CAS Registry Number" xref: KEGG COMPOUND:115-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C11090 "KEGG COMPOUND" is_a: CHEBI:23457 ! cyclodiene organochlorine insecticide is_a: CHEBI:39089 ! cyclic sulfite ester relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist [Term] id: CHEBI:47910 name: S-substituted L-cysteine alt_id: CHEBI:13794 alt_id: CHEBI:8969 synonym: "C3H6NO2SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS[*])C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-Substituted L-cysteine" EXACT [KEGG COMPOUND:] synonym: "S-substituted L-cysteines" RELATED [ChEBI:] xref: KEGG COMPOUND:C05726 "KEGG COMPOUND" is_a: CHEBI:26834 ! sulfur-containing amino acid relationship: has_functional_parent CHEBI:17561 ! L-cysteine relationship: is_tautomer_of CHEBI:58717 ! S-substituted L-cysteine zwitterion [Term] id: CHEBI:47911 name: S-substituted N-acetyl-L-cysteine alt_id: CHEBI:13793 alt_id: CHEBI:8970 synonym: "C5H8NO3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CS[*])C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-Substituted N-acetyl-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "S-substituted N-acetyl-L-cysteines" RELATED [ChEBI:] xref: KEGG COMPOUND:C05727 "KEGG COMPOUND" is_a: CHEBI:26834 ! sulfur-containing amino acid relationship: has_functional_parent CHEBI:28939 ! N-acetyl-L-cysteine relationship: is_conjugate_acid_of CHEBI:58718 ! S-substituted N-acetyl-L-cysteinate [Term] id: CHEBI:47912 name: S-organyl-L-cysteine is_a: CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:47913 name: S-hydrocarbyl-L-cysteine is_a: CHEBI:47912 ! S-organyl-L-cysteine [Term] id: CHEBI:47914 name: S-prenyl-L-cysteine alt_id: CHEBI:13675 alt_id: CHEBI:26251 alt_id: CHEBI:8396 is_a: CHEBI:47913 ! S-hydrocarbyl-L-cysteine [Term] id: CHEBI:47915 name: S-alkyl-L-cysteine alt_id: CHEBI:13241 alt_id: CHEBI:22038 alt_id: CHEBI:8949 synonym: "C3H6NO2SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "S-alkyl-L-cysteine" EXACT [UniProt:] synonym: "S-Alkyl-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "S-alkyl-L-cysteines" RELATED [ChEBI:] xref: KEGG COMPOUND:C02749 "KEGG COMPOUND" is_a: CHEBI:47913 ! S-hydrocarbyl-L-cysteine [Term] id: CHEBI:47916 name: flavonoid alt_id: CHEBI:13638 alt_id: CHEBI:24044 alt_id: CHEBI:5077 synonym: "Flavonoid" EXACT [KEGG COMPOUND:] synonym: "flavonoids" RELATED [ChEBI:] xref: KEGG COMPOUND:C01579 "KEGG COMPOUND" is_a: CHEBI:23232 ! chromenes is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:47917 name: 1-ribosylbenzimidazole synonym: "1-ribosylbenzimidazoles" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:22715 ! benzimidazoles [Term] id: CHEBI:47918 name: diazepine synonym: "diazepines" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:47919 name: 1-(2-deoxyribosyl)benzimidazole synonym: "1-(2-deoxyribosyl)benzimidazoles" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:22715 ! benzimidazoles [Term] id: CHEBI:4792 name: enflurane alt_id: CHEBI:338429 def: "An organofluorine compound that has formula C3H2ClF5O." [] synonym: "2-chloro-1,1,2-trifluoroethyl difluoromethyl ether" RELATED [ChEBI:] synonym: "2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Alyrane" RELATED [NIST Chemistry WebBook:] synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Efrane" RELATED [ChemIDplus:] synonym: "Enflurane" EXACT [KEGG COMPOUND:] synonym: "Ethrane" RELATED [ChemIDplus:] synonym: "FC(F)OC(F)(F)C(F)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPGQOUSTVILISH-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Methylflurether" RELATED [ChemIDplus:] xref: Beilstein:1903921 "Beilstein Registry Number" xref: ChemIDplus:13838-16-9 "CAS Registry Number" xref: KEGG COMPOUND:13838-16-9 "CAS Registry Number" xref: KEGG COMPOUND:C07516 "KEGG COMPOUND" xref: NIST Chemistry WebBook:13838-16-9 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39832 ! methoxyethane [Term] id: CHEBI:47920 name: 2,3-dideoxyribose phosphate synonym: "2,3-dideoxyribose phosphates" RELATED [ChEBI:] is_a: CHEBI:23634 ! deoxyaldopentose phosphate [Term] id: CHEBI:47921 name: cis-2-coumarate def: "A 2-coumarate that has formula C9H7O3." [] synonym: "(2Z)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "cis-2-hydroxycinnamate" RELATED [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5-/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMOWTIHVNWZYFI-IUXBIRPADB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3944847 "Beilstein Registry Number" is_a: CHEBI:11594 ! 2-coumarate relationship: is_conjugate_base_of CHEBI:28873 ! cis-2-coumaric acid [Term] id: CHEBI:47922 name: methyl 1-\{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate def: "A tripeptide that has formula C33H44N4O5." [] synonym: "C33H44N4O5" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1/f/h35-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUPZYAHONNHULX-GCRRKAJUDD" RELATED InChIKey [ChEBI:] synonym: "methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "MV1" RELATED [ChEBI:] is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:47923 name: tripeptide alt_id: CHEBI:27138 alt_id: CHEBI:9742 def: "Any molecule that contains three amino-acid residues connected by peptide linkages." [] synonym: "C6H8N3O4R3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Tripeptide" EXACT [KEGG COMPOUND:] synonym: "tripeptides" RELATED [ChEBI:] xref: KEGG COMPOUND:C00316 "KEGG COMPOUND" is_a: CHEBI:25676 ! oligopeptide [Term] id: CHEBI:47924 name: N,N'-(hexane-1,6-diyl)bis(1-\{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide) synonym: "BV6" RELATED [ChEBI:] synonym: "C70H96N10O8" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t47-,48-,55-,56-,59-,60-,61-,62-/m0/s1/f/h73-78H" RELATED InChI [ChEBI:] synonym: "InChIKey=DPXJXGNXKOVBJV-SCNHTXQRDS" RELATED InChIKey [ChEBI:] synonym: "N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide)" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:47922 ! methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate [Term] id: CHEBI:47925 name: 3-coumaric acid def: "A coumaric acid that has formula C9H8O3." [] synonym: "3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-hydroxyphenyl)acrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-coumaric acid" EXACT [ChemIDplus:] synonym: "3-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "[H]C(=Cc1cccc(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-WXRBYKJCCM" RELATED InChIKey [ChEBI:] synonym: "m-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "m-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2690254 "Beilstein Registry Number" xref: ChemIDplus:588-30-7 "CAS Registry Number" xref: NIST Chemistry WebBook:588-30-7 "CAS Registry Number" is_a: CHEBI:23401 ! coumaric acid relationship: is_conjugate_acid_of CHEBI:47927 ! 3-coumarate [Term] id: CHEBI:47926 name: cis-3-coumaric acid def: "A 3-coumaric acid that has formula C9H8O3." [] synonym: "(2Z)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-YWBODEGPDS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/c1cccc(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:3196644 "Beilstein Registry Number" is_a: CHEBI:47925 ! 3-coumaric acid [Term] id: CHEBI:47927 name: 3-coumarate def: "A coumarate that has formula C9H7O3." [] synonym: "3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1cccc(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-KSBNDFKWCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:23399 ! coumarate relationship: is_conjugate_base_of CHEBI:47925 ! 3-coumaric acid [Term] id: CHEBI:47928 name: trans-3-coumarate def: "A 3-coumarate that has formula C9H7O3." [] synonym: "(2E)-3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+/fC9H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KKSDGJDHHZEWEP-BIPQSGEBDK" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1" RELATED SMILES [ChEBI:] xref: Gmelin:2245729 "Gmelin Registry Number" is_a: CHEBI:47927 ! 3-coumarate relationship: is_conjugate_base_of CHEBI:32357 ! trans-3-coumaric acid [Term] id: CHEBI:47929 name: 3'-deoxyribonucleotide synonym: "3'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:36976 ! nucleotide is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:47930 name: pyrimidine 3'-deoxyribonucleoside monophosphate synonym: "pyrimidine 3'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26438 ! pyrimidine nucleoside monophosphate [Term] id: CHEBI:47931 name: beta-D-glucosyl-(1->4)-D-mannopyranose def: "A D-glucopyranosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-beta-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-LNCRCTFVBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292742 "Beilstein Registry Number" is_a: CHEBI:47933 ! D-glucopyranosyl-(1->4)-D-mannopyranose [Term] id: CHEBI:47932 name: D-glucosyl-(1->4)-D-mannose synonym: "4-O-D-glucosyl-D-mannose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "D-glucosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:21010 ! D-glucosyl-D-mannose [Term] id: CHEBI:47933 name: D-glucopyranosyl-(1->4)-D-mannopyranose def: "A D-glucosyl-(1->4)-D-mannose that has formula C12H22O11." [] synonym: "4-O-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-BCCCUVNOBR" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:47932 ! D-glucosyl-(1->4)-D-mannose [Term] id: CHEBI:47934 name: beta-D-glucosyl-(1->4)-alpha-D-mannose def: "A beta-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-beta-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-GYTUWWIQBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:90837 "Beilstein Registry Number" is_a: CHEBI:47931 ! beta-D-glucosyl-(1->4)-D-mannopyranose [Term] id: CHEBI:47935 name: alpha-D-glucosyl-(1->4)-D-mannopyranose def: "A D-glucopyranosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-CSANKMNABE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4845049 "Beilstein Registry Number" is_a: CHEBI:47933 ! D-glucopyranosyl-(1->4)-D-mannopyranose [Term] id: CHEBI:47936 name: alpha-D-glucosyl-(1->4)-beta-D-mannose def: "An alpha-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-KDNKLTIEBQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:90839 "Beilstein Registry Number" is_a: CHEBI:47935 ! alpha-D-glucosyl-(1->4)-D-mannopyranose [Term] id: CHEBI:47937 name: alpha-D-glucosyl-(1->4)-alpha-D-mannose def: "An alpha-D-glucosyl-(1->4)-D-mannopyranose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-DKBJLJRDBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:6067391 "Beilstein Registry Number" is_a: CHEBI:47935 ! alpha-D-glucosyl-(1->4)-D-mannopyranose [Term] id: CHEBI:47938 name: alpha-D-glucosyl-(1->4)-aldehydo-D-mannose def: "A D-glucopyranosyl-(1->4)-aldehydo-D-mannose that has formula C12H22O11." [] synonym: "4-O-alpha-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKXNBNKWCZZMJT-BBFNFCGLBP" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] xref: Beilstein:93793 "Beilstein Registry Number" is_a: CHEBI:16432 ! D-glucopyranosyl-(1->4)-aldehydo-D-mannose [Term] id: CHEBI:47939 name: beta-D-glucosyl-(1->4)-aldehydo-D-mannose def: "A D-glucopyranosyl-(1->4)-aldehydo-D-mannose that has formula C12H22O11." [] synonym: "4-O-beta-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKXNBNKWCZZMJT-VOXHDCLVBF" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] xref: Beilstein:93790 "Beilstein Registry Number" is_a: CHEBI:16432 ! D-glucopyranosyl-(1->4)-aldehydo-D-mannose [Term] id: CHEBI:47940 name: 4,6-dioxohept-2-enedioic acid def: "A heptenedioic acid that has formula C7H6O6." [] synonym: "4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-QIQUEDJNCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:24522 ! heptenedioic acid is_a: CHEBI:36145 ! oxo dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:47941 ! 4,6-dioxohept-2-enedioate [Term] id: CHEBI:47941 name: 4,6-dioxohept-2-enedioate def: "A heptenedioate that has formula C7H4O6." [] synonym: "4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C(=O)CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/fC7H4O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZCFLHZUFANAOR-MXOIGJCZCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:24521 ! heptenedioate is_a: CHEBI:36147 ! oxo dicarboxylate relationship: is_conjugate_base_of CHEBI:47940 ! 4,6-dioxohept-2-enedioic acid [Term] id: CHEBI:47942 name: pantetheine 4'-phosphate(2-) def: "A phosphopantetheine that has formula C11H21N2O7PS." [] synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/fC11H21N2O7PS/h12-13H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDMUPRLRUUMCTL-XDWRYMMICU" RELATED InChIKey [ChEBI:] synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26073 ! phosphopantetheine relationship: is_conjugate_base_of CHEBI:16858 ! pantetheine 4'-phosphate [Term] id: CHEBI:47943 name: aniracetam alt_id: CHEBI:153591 alt_id: CHEBI:31223 alt_id: CHEBI:40102 def: "A N-acylpyrrolidine that has formula C12H13NO3." [] synonym: "1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE" RELATED [PDBeChem:] synonym: "1-(4-methoxybenzoyl)pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-p-anisoylpyrrolidin-2-one" RELATED [ChEBI:] synonym: "Aniracetam" EXACT [KEGG COMPOUND:] synonym: "C12H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(=O)N1CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXNRTKGTQJPIJK-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:4807205 "Beilstein Registry Number" xref: ChemIDplus:72432-10-1 "CAS Registry Number" xref: KEGG COMPOUND:72432-10-1 "CAS Registry Number" xref: KEGG COMPOUND:C13355 "KEGG COMPOUND" xref: KEGG DRUG:D01883 "KEGG DRUG" xref: PDBeChem:4MP "PDBeChem" is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46766 ! N-acylpyrrolidine [Term] id: CHEBI:47944 name: alpha-D-galactose 6-phosphate def: "A D-galactopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-WLBSNEIZDJ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2056782 "Beilstein Registry Number" is_a: CHEBI:4141 ! D-galactopyranose 6-phosphate [Term] id: CHEBI:47945 name: 2',3'-dideoxyribonucleoside synonym: "2',3'-dideoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:23636 ! deoxyribonucleoside [Term] id: CHEBI:47946 name: alpha-D-tagatofuranose 6-phosphate def: "A D-tagatofuranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-alpha-D-tagatofuranose" RELATED [IUPAC:] synonym: "alpha-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-NVKXOZMIDM" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:53798-20-2 "CAS Registry Number" is_a: CHEBI:4251 ! D-tagatofuranose 6-phosphate [Term] id: CHEBI:47947 name: keto-D-tagatose 6-phosphate def: "A D-tagatose 6-phosphate that has formula C6H13O9P." [] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSXOAOHZAIYLCY-MOQGRVNSDV" RELATED InChIKey [ChEBI:] synonym: "keto-D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "keto-D-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1728992 "Beilstein Registry Number" is_a: CHEBI:17837 ! D-tagatose 6-phosphate relationship: has_functional_parent CHEBI:47693 ! keto-D-tagatose relationship: is_enantiomer_of CHEBI:15845 ! keto-L-tagatose 6-phosphate [Term] id: CHEBI:47948 name: alpha-D-fructuronic acid def: "A D-fructofuranuronic aicd that has formula C6H10O7." [] synonym: "beta-D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6+/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-OUXLDAHLDH" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7166676 "Beilstein Registry Number" is_a: CHEBI:4126 ! D-fructofuranuronic aicd relationship: has_functional_parent CHEBI:37720 ! alpha-D-fructofuranose [Term] id: CHEBI:47949 name: beta-D-fructuronic acid def: "A D-fructofuranuronic aicd that has formula C6H10O7." [] synonym: "alpha-D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTCIWUZVDIQTOW-GHPZUQBYDU" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7166677 "Beilstein Registry Number" is_a: CHEBI:4126 ! D-fructofuranuronic aicd relationship: has_functional_parent CHEBI:28645 ! beta-D-fructofuranose [Term] id: CHEBI:47950 name: keto-D-fructuronic acid def: "A D-fructuronic acid that has formula C6H10O7." [] synonym: "(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid" RELATED [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZSRJDGCGRAUAR-OETFOLNADC" RELATED InChIKey [ChEBI:] synonym: "keto-D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1726802 "Beilstein Registry Number" is_a: CHEBI:20937 ! D-fructuronic acid relationship: has_functional_parent CHEBI:48095 ! keto-D-fructose [Term] id: CHEBI:47951 name: primary fluorescent chlorophyll catabolite def: "A bilene that has formula C35H40N4O7." [] synonym: "(8(2)R,12S,13S)-12-(2-carboxyethyl)-3-ethyl-1-formyl-8(2)-(methoxycarbonyl)-2,7,13,17-tetramethyl-18-vinyl-12,13-dihydro-8,10-ethanobilene-b-8(1),19(16H)-dione" RELATED [JCBN:] synonym: "3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "C35H40N4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-/t17-,21-,23?,30+/m0/s1/f/h39,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSSSZOYSMVFIJ-TVLXMDFGDX" RELATED InChIKey [ChEBI:] synonym: "pFCC" RELATED [ChEBI:] xref: Beilstein:7679417 "Beilstein Registry Number" is_a: CHEBI:36736 ! bilenes relationship: has_functional_parent CHEBI:36732 ! bilene-b relationship: is_conjugate_acid_of CHEBI:58719 ! primary fluorescent chlorophyll catabolite(2-) [Term] id: CHEBI:47952 name: D-glucopyranuronic acid alt_id: CHEBI:599823 def: "A D-glucuronic acid that has formula C6H10O7." [] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucuronic acid" RELATED [UniProt:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-LSOUCRRFDK" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1427741 "Beilstein Registry Number" xref: CiteXplore:7540499 "PubMed citation" xref: Gmelin:397418 "Gmelin Registry Number" xref: KEGG COMPOUND:C00191 "KEGG COMPOUND" is_a: CHEBI:4178 ! D-glucuronic acid relationship: is_conjugate_acid_of CHEBI:58720 ! D-glucopyranuronate [Term] id: CHEBI:47953 name: aldehydo-D-glucuronic acid def: "A D-glucuronic acid that has formula C6H10O7." [] synonym: "(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "D-glucuronic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-YFOPAAAVDS" RELATED InChIKey [ChEBI:] xref: Beilstein:1727083 "Beilstein Registry Number" xref: Beilstein:2050314 "Beilstein Registry Number" xref: ChemIDplus:6556-12-3 "CAS Registry Number" xref: Gmelin:1876650 "Gmelin Registry Number" is_a: CHEBI:4178 ! D-glucuronic acid relationship: has_functional_parent CHEBI:42758 ! aldehydo-D-glucose [Term] id: CHEBI:47954 name: beta-D-galacturonic acid def: "A D-galactopyranuronic acid that has formula C6H10O7." [] synonym: "beta-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-SOKNTKPSDP" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1427743 "Beilstein Registry Number" xref: Beilstein:8136236 "Beilstein Registry Number" is_a: CHEBI:4153 ! D-galactopyranuronic acid [Term] id: CHEBI:47955 name: (2R)-phycocyanobilin def: "A phycocyanobilin that has formula C33H38N4O6." [] synonym: "(2R)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)[C@H](C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7u,26-13-,27-14-,29-15-/t19-/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-BEYDWZTFDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:48863 ! phycocyanobilin [Term] id: CHEBI:47956 name: thiocarboxamide synonym: "thiocarboxamides" RELATED [ChEBI:] is_a: CHEBI:33256 ! primary amide [Term] id: CHEBI:47957 name: (2R,3E)-phycocyanobilin def: "A (2R)-phycocyanobilin that has formula C33H38N4O6." [] synonym: "(2R,3E)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C/C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-CSWPCUMGDX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20298-86-6 "CAS Registry Number" is_a: CHEBI:47955 ! (2R)-phycocyanobilin [Term] id: CHEBI:47958 name: nicotinic agonist def: "Any drug that binds to and activates a nicotinic cholinergic receptor." [] synonym: "muscarinic agonists" RELATED [ChEBI:] is_a: CHEBI:38324 ! cholinergic agonist [Term] id: CHEBI:47959 name: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid def: "A tricarboxylic acid that has formula C8H8O7." [] synonym: "5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-TUSFSZEUCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:12113 ! 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) [Term] id: CHEBI:47960 name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1+,5-2-/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-ZAVVTICQDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\C(=C/C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:47959 ! 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:47961 ! (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) [Term] id: CHEBI:47961 name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) def: "A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that has formula C8H5O7." [] synonym: "(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2-/fC8H5O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJIBROWPWNLWHX-XMUIBBAHDV" RELATED InChIKey [ChEBI:] synonym: "O\\C(=C/C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5874593 "Beilstein Registry Number" is_a: CHEBI:12113 ! 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) relationship: is_conjugate_base_of CHEBI:47960 ! (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid [Term] id: CHEBI:47962 name: aldehydo-D-galacturonic acid def: "A D-galacturonic acid that has formula C6H10O7." [] synonym: "(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-galacturonic acid" EXACT [UniProt:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "D-galacturonic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJILQKETJEXLJ-WTWMHTDIDT" RELATED InChIKey [ChEBI:] xref: Beilstein:1727087 "Beilstein Registry Number" xref: ChemIDplus:685-73-4 "CAS Registry Number" xref: Gmelin:465146 "Gmelin Registry Number" is_a: CHEBI:18024 ! D-galacturonic acid [Term] id: CHEBI:47963 name: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid def: "A 5-oxopent-3-ene-1,2,5-tricarboxylic acid that has formula C8H8O7." [] synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGVLEMQINVDLH-AIFHGLELDW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(\\C=C\\C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6141070 "Beilstein Registry Number" is_a: CHEBI:15924 ! 5-oxopent-3-ene-1,2,5-tricarboxylic acid [Term] id: CHEBI:47964 name: aurone is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:47965 name: N-acetylmuramic acid synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylmuramic acid" RELATED [ChemIDplus:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1856-93-5 "CAS Registry Number" is_a: CHEBI:25432 ! muramic acids relationship: is_conjugate_acid_of CHEBI:47978 ! N-acetylmuramate [Term] id: CHEBI:47966 name: aldehydo-N-acetylmuramic acid def: "A N-acetylmuramic acid that has formula C11H19NO8." [] synonym: "(R)-2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1/f/h12,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOARVSUSWULNDI-YKJOKYSSDG" RELATED InChIKey [ChEBI:] synonym: "N-acetylmuramic acid" RELATED [ChemIDplus:] xref: Beilstein:7008215 "Beilstein Registry Number" xref: ChemIDplus:10597-89-4 "CAS Registry Number" is_a: CHEBI:47965 ! N-acetylmuramic acid relationship: has_functional_parent CHEBI:47970 ! aldehydo-muramic acid [Term] id: CHEBI:47967 name: N-acetyl-beta-muramic acid 6-phosphate def: "A N-acetylmuramic acid 6-phosphate that has formula C11H20NO11P." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,15,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-QKHHUUDPDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:47968 ! N-acetylmuramic acid 6-phosphate relationship: has_functional_parent CHEBI:40729 ! N-acetyl-beta-muramic acid relationship: is_conjugate_acid_of CHEBI:58721 ! N-acetyl-beta-muramate 6-phosphate [Term] id: CHEBI:47968 name: N-acetylmuramic acid 6-phosphate def: "A muramic acid that has formula C11H20NO11P." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11?/m1/s1/f/h12,15,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-ZYJJREKVDV" RELATED InChIKey [ChEBI:] synonym: "MurNAc-6-P" RELATED [ChEBI:] xref: KEGG COMPOUND:C16698 "KEGG COMPOUND" is_a: CHEBI:25432 ! muramic acids relationship: has_functional_parent CHEBI:47965 ! N-acetylmuramic acid relationship: is_conjugate_acid_of CHEBI:58722 ! N-acetylmuramate 6-phosphate [Term] id: CHEBI:47969 name: alpha-muramic acid def: "A 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose that has formula C9H17NO7." [] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" RELATED [JCBN:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MSFSPUZXLOGKHJ-BMZDMAEJDR" RELATED InChIKey [ChEBI:] xref: Beilstein:1714864 "Beilstein Registry Number" is_a: CHEBI:7027 ! 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose relationship: has_functional_parent CHEBI:44678 ! alpha-D-glucosamine [Term] id: CHEBI:47970 name: aldehydo-muramic acid def: "A muramic acid that has formula C9H17NO7." [] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZHZYDXMAKUKNS-JAAAYKPXDK" RELATED InChIKey [ChEBI:] xref: Beilstein:7762748 "Beilstein Registry Number" xref: ChemIDplus:1114-41-6 "CAS Registry Number" is_a: CHEBI:28118 ! muramic acid relationship: has_functional_parent CHEBI:20993 ! aldehydo-D-glucosamine [Term] id: CHEBI:47973 name: pyrimidine 2',3'-dideoxyribonucleoside monophosphate synonym: "pyrimidine 2',3'-dideoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26438 ! pyrimidine nucleoside monophosphate [Term] id: CHEBI:47974 name: purine 3'-deoxyribonucleoside monophosphate synonym: "purine 3'-deoxyribonucleoside monophosphates" RELATED [ChEBI:] is_a: CHEBI:26392 ! purine nucleoside monophosphate [Term] id: CHEBI:47975 name: imidazoquinazoline synonym: "imidazoquinazolines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:47976 name: pyrimidopurine synonym: "pyrimidopurines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:47977 name: 2-amino-2-deoxy-D-glucopyranose alt_id: CHEBI:4162 alt_id: CHEBI:47972 alt_id: CHEBI:570033 def: "A D-glucosamine that has formula C6H13NO5." [] synonym: "2-amino-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chitosamine" RELATED [KEGG COMPOUND:] synonym: "D-Glucosamine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-IVMDWMLBBB" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1423209 "Beilstein Registry Number" xref: Gmelin:397125 "Gmelin Registry Number" xref: KEGG COMPOUND:3416-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C00329 "KEGG COMPOUND" is_a: CHEBI:17315 ! D-glucosamine relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose relationship: is_conjugate_base_of CHEBI:58723 ! 2-ammonio-2-deoxy-D-glucopyranose [Term] id: CHEBI:47978 name: N-acetylmuramate is_a: CHEBI:33985 ! muramates relationship: is_conjugate_base_of CHEBI:47965 ! N-acetylmuramic acid [Term] id: CHEBI:47979 name: N-acetyl-alpha-muramate def: "A 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose that has formula C11H18NO8." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11+/m1/s1/fC11H18NO8/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNLRQHMNZILYPY-IXMCWYGADD" RELATED InChIKey [ChEBI:] xref: Beilstein:10814851 "Beilstein Registry Number" is_a: CHEBI:28881 ! 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose relationship: is_conjugate_base_of CHEBI:47571 ! N-acetyl-alpha-muramic acid [Term] id: CHEBI:4798 name: entacapone alt_id: CHEBI:192412 def: "A catechol that has formula C14H15N3O5." [] synonym: "(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide" RELATED [ChemIDplus:] synonym: "C14H15N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)C(=O)C(\\C#N)=C\\c1cc(O)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Comtan" RELATED BRAND_NAME [DrugBank:] synonym: "Comtess" RELATED [DrugBank:] synonym: "entacapone" RELATED INN [KEGG DRUG:] synonym: "Entacapone" EXACT [KEGG COMPOUND:] synonym: "entacaponum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=JRURYQJSLYLRLN-BJMVGYQFBD" RELATED InChIKey [ChEBI:] synonym: "N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide" RELATED [Patent:] xref: ChemIDplus:130929-57-6 "CAS Registry Number" xref: DrugBank:DB00494 "DrugBank" xref: KEGG COMPOUND:130929-57-6 "CAS Registry Number" xref: KEGG COMPOUND:C07943 "KEGG COMPOUND" xref: KEGG DRUG:D00781 "KEGG DRUG" xref: Patent:EP426468 "Patent" xref: Patent:US5135950 "Patent" xref: Patent:WO2005063693 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:33566 ! catechols relationship: has_role CHEBI:48406 ! catechol O-methyltransferase inhibitor relationship: has_role CHEBI:48407 ! antiparkinson drug [Term] id: CHEBI:47980 name: threo-3-methyl-L-aspartic acid alt_id: CHEBI:224086 alt_id: CHEBI:39908 alt_id: CHEBI:6334 def: "An aspartic acid derivative having a 3-methyl substituent." [] synonym: "(2S,3S)-2-amino-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-methyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2S,3S-3-METHYLASPARTIC ACID" RELATED [PDBeChem:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]([C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRUAYBIUSUULX-VWLPWOFADQ" RELATED InChIKey [ChEBI:] synonym: "L-threo-3-Methylaspartate" RELATED [KEGG COMPOUND:] synonym: "threo-3-methyl-L-aspartic acid" EXACT [UniProt:] xref: Beilstein:1724461 "Beilstein Registry Number" xref: Beilstein:4664207 "Beilstein Registry Number" xref: KEGG COMPOUND:C03618 "KEGG COMPOUND" xref: PDBeChem:3MD "PDBeChem" is_a: CHEBI:22661 ! aspartic acid derivative relationship: is_conjugate_acid_of CHEBI:58724 ! threo-3-methyl-L-aspartate(1-) [Term] id: CHEBI:47981 name: S-acylpantetheine 4'-phosphate(2-) synonym: "C15H27N2O8PS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] synonym: "N-[2-(acylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26073 ! phosphopantetheine [Term] id: CHEBI:47982 name: pantetheine 4'-phosphate group synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:] synonym: "{[3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butoxy]phosphinato}oxy" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:47942 ! pantetheine 4'-phosphate(2-) [Term] id: CHEBI:47983 name: S-acylpantetheine 4'-phosphate group synonym: "({4-[(3-{[2-(acylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy}phosphinato)oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H27N2O8PS" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:47981 ! S-acylpantetheine 4'-phosphate(2-) [Term] id: CHEBI:47984 name: N-acetyl-beta-D-glucosamine 1-phosphate def: "A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-1-O-phosphono-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-AYXGEMCZDK" RELATED InChIKey [ChEBI:] xref: Beilstein:1352735 "Beilstein Registry Number" is_a: CHEBI:7125 ! 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate [Term] id: CHEBI:47985 name: enol ether def: "Ethers ROR' where R has a double bond adjacent to the oxygen of the ether linkage." [] synonym: "[*]\\C([*])=C(\\[*])O[*]" RELATED SMILES [ChEBI:] synonym: "enol ether" EXACT [ChEBI:] synonym: "enol ethers" RELATED [ChEBI:] is_a: CHEBI:25698 ! ether [Term] id: CHEBI:47986 name: silyl enol ether def: "Enol ethers ROR' where R' has the structure SiR''R'''R''''." [] synonym: "[*][Si]([*])([*])O\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:] synonym: "silyl enol ether" EXACT [ChEBI:] synonym: "silyl enol ethers" RELATED [ChEBI:] is_a: CHEBI:47985 ! enol ether [Term] id: CHEBI:47987 name: 2-amino-2-deoxy-D-glucopyranose 6-phosphate def: "A D-glucosamine 6-phosphate that has formula C6H14NO8P." [] synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMJOUIAFHJHBW-MDUPLOCHDC" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2334881 "Beilstein Registry Number" is_a: CHEBI:12962 ! D-glucosamine 6-phosphate relationship: is_conjugate_acid_of CHEBI:58725 ! 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-) [Term] id: CHEBI:47988 name: silyl ether def: "Ethers ROR' where R' has the structure SiR''R'''R''''." [] synonym: "[*][Si]([*])([*])O[*]" RELATED SMILES [ChEBI:] synonym: "silyl ether" EXACT [ChEBI:] synonym: "silyl ethers" RELATED [ChEBI:] is_a: CHEBI:25698 ! ether [Term] id: CHEBI:47989 name: enamine def: "Amines RNR'R'' where R has a double bond adjacent to the amine nitrogen." [] synonym: "[*]\\C([*])=C(\\[*])N([*])[*]" RELATED SMILES [ChEBI:] synonym: "enamine" EXACT [ChEBI:] synonym: "enamines" RELATED [ChEBI:] is_a: CHEBI:32952 ! amine [Term] id: CHEBI:47990 name: N-hydroxy-L-phenylalanine def: "A phenylalanine derivative that has formula C9H11NO3." [] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VTPJSQTVPKSYCB-KMJKUPBBDU" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "ON[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3051019 "Beilstein Registry Number" is_a: CHEBI:25985 ! phenylalanine derivative relationship: has_functional_parent CHEBI:17295 ! L-phenylalanine relationship: is_conjugate_acid_of CHEBI:58726 ! N-hydroxy-L-phenylalaninate [Term] id: CHEBI:47991 name: N,N-dihydroxy-L-phenylalanine def: "A N,N-dihydroxy amino acid that has formula C9H11NO4." [] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBRDXGJPFCEFF-KMJKUPBBDM" RELATED InChIKey [ChEBI:] synonym: "N,N-dihydroxy-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "ON(O)[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:50766 ! N,N-dihydroxy amino acid relationship: has_functional_parent CHEBI:17295 ! L-phenylalanine relationship: is_conjugate_acid_of CHEBI:58727 ! N,N-dihydroxy-L-phenylalaninate [Term] id: CHEBI:47992 name: N-hydroxy-L-tryptophan def: "A hydroxy-L-tryptophan that has formula C11H12N2O3." [] synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PNBGTYVVHKDDFM-RILOQBQWDL" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:47995 ! hydroxy-L-tryptophan relationship: is_conjugate_acid_of CHEBI:58728 ! N-hydroxy-L-tryptophanate [Term] id: CHEBI:47993 name: N,N-dihydroxy-L-tryptophan def: "A dihydroxy-L-tryptophan that has formula C11H12N2O4." [] synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FKJQZUQEYSGYFZ-RILOQBQWDO" RELATED InChIKey [ChEBI:] synonym: "N,N-dihydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:47996 ! dihydroxy-L-tryptophan is_a: CHEBI:50766 ! N,N-dihydroxy amino acid relationship: is_conjugate_acid_of CHEBI:58729 ! N,N-dihydroxy-L-tryptophanate [Term] id: CHEBI:47994 name: L-tryptophan derivative synonym: "L-tryptophan derivative" EXACT [ChEBI:] is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:47995 name: hydroxy-L-tryptophan is_a: CHEBI:47994 ! L-tryptophan derivative [Term] id: CHEBI:47996 name: dihydroxy-L-tryptophan is_a: CHEBI:47994 ! L-tryptophan derivative [Term] id: CHEBI:47997 name: D-tryptophan derivative synonym: "D-tryptophan derivative" EXACT [ChEBI:] is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:47998 name: 6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose def: "A 6-O-alpha-D-glucopyranosyl-D-fructofuranose that has formula C12H22O11." [] synonym: "6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVXPPJIGRGXGCY-DJHAAKORBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:31667 "Beilstein Registry Number" is_a: CHEBI:18394 ! 6-O-alpha-D-glucopyranosyl-D-fructofuranose [Term] id: CHEBI:47999 name: 6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose def: "A 6-O-alpha-D-glucopyranosyl-D-fructofuranose that has formula C12H22O11." [] synonym: "6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PVXPPJIGRGXGCY-IPFGBZKGBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1435315 "Beilstein Registry Number" is_a: CHEBI:18394 ! 6-O-alpha-D-glucopyranosyl-D-fructofuranose [Term] id: CHEBI:48000 name: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole def: "A 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring." [] synonym: "5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:] synonym: "C9H14N3O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1/f/h15,17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=JHLXDWGVSYMXPL-OUPKUJKXDC" RELATED InChIKey [ChEBI:] synonym: "N-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C15667 "KEGG COMPOUND" is_a: CHEBI:37292 ! 1-(phosphoribosyl)imidazole relationship: has_functional_parent CHEBI:28616 ! carbamic acid relationship: is_conjugate_acid_of CHEBI:58730 ! 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-) [Term] id: CHEBI:48001 name: protein synthesis inhibitor def: "A compound, usually an anti-bacterial agent or a toxin, which inhibits the synthesis of a protein." [] synonym: "protein synthesis antagonist" RELATED [ChEBI:] synonym: "protein synthesis antagonists" RELATED [ChEBI:] synonym: "protein synthesis inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:48002 name: ketene def: "Carbonyl compounds where the C=O bond is conjugated to an alkylidene group." [] synonym: "[*]C([*])=C=O" RELATED SMILES [ChEBI:] synonym: "ketenes" RELATED [ChEBI:] is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:48003 name: ethenone def: "A ketene that has formula C2H2O." [] synonym: "C2H2O" RELATED FORMULA [ChemIDplus:] synonym: "C=C=O" RELATED SMILES [ChEBI:] synonym: "Carbomethene" RELATED [ChemIDplus:] synonym: "ethenone" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylenone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H2O/c1-2-3/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CCGKOQOJPYTBIH-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Ketene" RELATED [ChemIDplus:] synonym: "Keto-ethylene" RELATED [ChemIDplus:] xref: Beilstein:1098282 "Beilstein Registry Number" xref: ChemIDplus:463-51-4 "CAS Registry Number" xref: Gmelin:24996 "Gmelin Registry Number" xref: NIST Chemistry WebBook:463-51-4 "CAS Registry Number" is_a: CHEBI:48002 ! ketene [Term] id: CHEBI:48004 name: ketenimine def: "Imines where the C=N bond is conjugated to an alkylidene group." [] synonym: "ketenimine" EXACT [ChEBI:] synonym: "ketenimines" RELATED [ChEBI:] is_a: CHEBI:24783 ! imine [Term] id: CHEBI:48005 name: gamma-L-glutamylputrescine def: "A gamma-glutamylputrescine that has formula C9H19N3O3." [] synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:] synonym: "gamma-L-Glutamylputrescine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WKGTVHGVLRCTCF-QINOMAKDDQ" RELATED InChIKey [ChEBI:] synonym: "N(5)-(4-aminobutyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C15699 "KEGG COMPOUND" is_a: CHEBI:48006 ! gamma-glutamylputrescine relationship: is_conjugate_base_of CHEBI:58731 ! gamma-L-glutamylputrescinium(1+) [Term] id: CHEBI:48006 name: gamma-glutamylputrescine is_a: CHEBI:24315 ! glutamic acid derivative relationship: has_functional_parent CHEBI:17148 ! putrescine [Term] id: CHEBI:48007 name: N-[(E)-4-aminobutylidene]propane-1,3-diamine def: "An imine that has formula C7H17N3." [] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "Dehydrospermidine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=YAVLYBVKPXLZEQ-UXBLZVDNBX" RELATED InChIKey [ChEBI:] synonym: "N-[(1E)-4-aminobutylidene]propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCC\\C=N\\CCCN" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C15853 "KEGG COMPOUND" is_a: CHEBI:24783 ! imine relationship: has_functional_parent CHEBI:16610 ! spermidine relationship: is_conjugate_base_of CHEBI:58732 ! N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium [Term] id: CHEBI:48008 name: N-(3-aminopropyl)but-2-ene-1,4-diamine synonym: "[H]C(CN)=C([H])CNCCCN" RELATED SMILES [ChEBI:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLSWOWSGPRTMKO-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "N-(3-aminopropyl)-2-butene-1,4-diamine" RELATED [ChemIDplus:] synonym: "N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:67953-03-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:16610 ! spermidine [Term] id: CHEBI:48009 name: N-glycosyl-1,3,5-triazine synonym: "N-glycosyl-1,3,5-triazines" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:48010 name: locked nucleic acid def: "Nucleic acid polymers where the residues contain 'locked' deoxyribose units and are linked by phosphodiester bonds. The deoxyribose unit conformation is 'locked' by a 2'-C,4'-C-oxymethylene link." [] synonym: "LNA" RELATED [ChEBI:] synonym: "locked nucleic acid" EXACT [ChEBI:] synonym: "locked nucleic acids" RELATED [ChEBI:] is_a: CHEBI:33696 ! nucleic acid relationship: has_part CHEBI:48011 ! locked nucleotide residue [Term] id: CHEBI:48011 name: locked nucleotide residue def: "A nucleic acid residue that contains a 'locked' deoxyribose unit." [] synonym: "LNA residues" RELATED [ChEBI:] synonym: "locked nucleic acid residue" RELATED [ChEBI:] synonym: "locked nucleic acid residues" RELATED [ChEBI:] is_a: CHEBI:50319 ! nucleotide residue [Term] id: CHEBI:48012 name: cis-N-(3-aminopropyl)but-2-ene-1,4-diamine def: "A N-(3-aminopropyl)but-2-ene-1,4-diamine that has formula C7H17N3." [] synonym: "(2Z)-N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1-" RELATED InChI [ChEBI:] synonym: "InChIKey=WLSWOWSGPRTMKO-UPHRSURJBB" RELATED InChIKey [ChEBI:] synonym: "NCCCNC\\C=C/CN" RELATED SMILES [ChEBI:] xref: Beilstein:5241846 "Beilstein Registry Number" is_a: CHEBI:48008 ! N-(3-aminopropyl)but-2-ene-1,4-diamine [Term] id: CHEBI:48013 name: trans-N-(3-aminopropyl)but-2-ene-1,4-diamine def: "A N-(3-aminopropyl)but-2-ene-1,4-diamine that has formula C7H17N3." [] synonym: "(2E)-N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+" RELATED InChI [ChEBI:] synonym: "InChIKey=WLSWOWSGPRTMKO-OWOJBTEDBA" RELATED InChIKey [ChEBI:] synonym: "NCCCNC\\C=C\\CN" RELATED SMILES [ChEBI:] xref: Beilstein:5241847 "Beilstein Registry Number" is_a: CHEBI:48008 ! N-(3-aminopropyl)but-2-ene-1,4-diamine [Term] id: CHEBI:48015 name: glycol nucleic acid def: "Nucleic acid polymers where the residues have an acyclic three-carbon propylene glycol phosphodiester backbone." [] synonym: "glycerol nucleic acids" RELATED [ChEBI:] synonym: "glycol nucleic acid" EXACT [ChEBI:] synonym: "glycol nucleic acids" RELATED [ChEBI:] synonym: "GNA" RELATED [ChEBI:] is_a: CHEBI:33696 ! nucleic acid [Term] id: CHEBI:48016 name: (R)-glycol nucleic acid def: "Glycol nucleic acids with an (R) chiral centre in the glycol backbone. They can be synthetically derived from (R)-(+)-glycidol." [] synonym: "(R)-glycerol nucleic acids" RELATED [ChEBI:] synonym: "(R)-glycol nucleic acid" EXACT [ChEBI:] synonym: "(R)-glycol nucleic acids" RELATED [ChEBI:] synonym: "(R)-GNA" RELATED [ChEBI:] is_a: CHEBI:48015 ! glycol nucleic acid [Term] id: CHEBI:48017 name: (S)-glycol nucleic acid def: "Glycol nucleic acids with an (S) chiral centre in the glycol backbone. They can be synthetically derived from (S)-(+)-glycidol." [] synonym: "(S)-glycerol nucleic acids" RELATED [ChEBI:] synonym: "(S)-glycol nucleic acid" EXACT [ChEBI:] synonym: "(S)-glycol nucleic acids" RELATED [ChEBI:] synonym: "(S)-GNA" RELATED [ChEBI:] is_a: CHEBI:48015 ! glycol nucleic acid [Term] id: CHEBI:48018 name: N-glycosyl-1,2,4-triazine synonym: "N-glycosyl-1,2,4-triazines" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:39410 ! 1,2,4-triazines [Term] id: CHEBI:48019 name: threose nucleic acid def: "Nucleic acids that have threose instead of ribose or deoxyribose in their sugar-phosphate backbones." [] synonym: "(L)-alpha-threofuranosyl nucleic acids" RELATED [ChEBI:] synonym: "threose nucleic acid" EXACT [ChEBI:] synonym: "threose nucleic acids" RELATED [ChEBI:] synonym: "TNA" RELATED [ChEBI:] is_a: CHEBI:33696 ! nucleic acid [Term] id: CHEBI:48020 name: (2R)-7-hydroxyflavanone def: "A 7-hydroxyflavanone that has formula C15H12O3." [] synonym: "(2R)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWAJPHCXKPCPQZ-CQSZACIVBD" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1288738 "Beilstein Registry Number" is_a: CHEBI:34483 ! 7-hydroxyflavanone relationship: has_functional_parent CHEBI:36105 ! (2R)-flavanone relationship: is_enantiomer_of CHEBI:41888 ! (2S)-7-hydroxyflavanone [Term] id: CHEBI:48021 name: peptide nucleic acid def: "Nucleic acids where the sugar-phosphate backbone has been replaced by a neutral polyamide backbone such as N-(2-aminoethyl)glycine units." [] synonym: "peptide nucleic acid" EXACT [ChEBI:] synonym: "peptide nucleic acids" RELATED [ChEBI:] synonym: "PNA" RELATED [ChEBI:] is_a: CHEBI:33696 ! nucleic acid [Term] id: CHEBI:48022 name: 3'-hydroxyflavanone alt_id: CHEBI:620696 def: "A member of the 3'-hydroxyflavanones that has formula C15H12O3." [] synonym: "2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JVSPTYZZNUXJHN-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1)C1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] xref: Beilstein:1288274 "Beilstein Registry Number" is_a: CHEBI:38748 ! monohydroxyflavanone is_a: CHEBI:48024 ! 3'-hydroxyflavanones [Term] id: CHEBI:48023 name: (2S)-3'-hydroxyflavanone def: "A 3'-hydroxyflavanone that has formula C15H12O3." [] synonym: "(2S)-2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVSPTYZZNUXJHN-HNNXBMFYBD" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1)[C@@H]1CC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] xref: Beilstein:1288275 "Beilstein Registry Number" is_a: CHEBI:48022 ! 3'-hydroxyflavanone [Term] id: CHEBI:48024 name: 3'-hydroxyflavanones synonym: "a 3'-hydroxyflavanone" RELATED [UniProt:] is_a: CHEBI:24697 ! hydroxyflavanone is_a: CHEBI:27741 ! 3'-hydroxyflavonoid [Term] id: CHEBI:48025 name: 3',5'-dihydroxyflavanone synonym: "3',5'-dihydroxyflavanones" RELATED [ChEBI:] synonym: "a 3',5'-dihydroxyflavanone" RELATED [UniProt:] is_a: CHEBI:48024 ! 3'-hydroxyflavanones [Term] id: CHEBI:48026 name: (2S)-dihydrotricetin alt_id: CHEBI:7974 def: "A dihydrotricetin that has formula C15H12O7." [] synonym: "(2S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydrotricetin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USQXPEWRYWRRJD-LBPRGKRZBZ" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Pentahydroxyflavanone" RELATED [KEGG COMPOUND:] xref: Beilstein:5608587 "Beilstein Registry Number" xref: KEGG COMPOUND:C05911 "KEGG COMPOUND" is_a: CHEBI:25882 ! dihydrotricetin [Term] id: CHEBI:48027 name: (-)-dihydromyricetin alt_id: CHEBI:448809 def: "A dihydromyricetin that has formula C15H12O8." [] synonym: "(2S,3S)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [ChEBI:] synonym: "(2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXSIXMJHKAJOD-CABCVRREBP" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:6612734 "Beilstein Registry Number" is_a: CHEBI:28917 ! dihydromyricetin relationship: is_enantiomer_of CHEBI:28429 ! (+)-dihydromyricetin [Term] id: CHEBI:48028 name: HC toxin synonym: "[H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17?/m0/s1/f/h22-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=GNYCTMYOHGBSBI-SWJGNPKQDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:24613 ! homodetic cyclic peptide is_a: CHEBI:48030 ! tetrapeptide [Term] id: CHEBI:48029 name: 4-methyleneglutamic acid alt_id: CHEBI:157524 def: "A glutamic acid derivative that has formula C6H9NO4." [] synonym: "2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylene-DL-glutamic acid" RELATED [ChemIDplus:] synonym: "4-methyleneglutamic acid" EXACT [IUPAC:] synonym: "4-methylideneglutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "gamma-methylene glutamic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-PSPNOWEWCP" RELATED InChIKey [ChEBI:] synonym: "NC(CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724836 "Beilstein Registry Number" xref: Beilstein:1812478 "Beilstein Registry Number" xref: ChemIDplus:7150-74-5 "CAS Registry Number" is_a: CHEBI:24315 ! glutamic acid derivative [Term] id: CHEBI:48030 name: tetrapeptide alt_id: CHEBI:26931 alt_id: CHEBI:9500 def: "Any molecule that contains four amino-acid residues connected by peptide linkages." [] synonym: "Tetrapeptide" EXACT [KEGG COMPOUND:] synonym: "tetrapeptides" RELATED [ChEBI:] xref: KEGG COMPOUND:C01960 "KEGG COMPOUND" is_a: CHEBI:25676 ! oligopeptide [Term] id: CHEBI:48031 name: 4-methylene-L-glutamic acid alt_id: CHEBI:156934 alt_id: CHEBI:1899 alt_id: CHEBI:20445 def: "The L-enantiomer of 4-methyleneglutamic acid." [] synonym: "(2S)-2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylene-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "4-methylene-L-glutamic acid" EXACT [UniProt:] synonym: "4-methylidene-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-ZEACDCQADJ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724834 "Beilstein Registry Number" xref: ChemIDplus:16804-57-2 "CAS Registry Number" xref: KEGG COMPOUND:C00651 "KEGG COMPOUND" is_a: CHEBI:48029 ! 4-methyleneglutamic acid relationship: is_conjugate_acid_of CHEBI:58733 ! 4-methylene-L-glutamate(1-) relationship: is_enantiomer_of CHEBI:48032 ! 4-methylene-D-glutamic acid [Term] id: CHEBI:48032 name: 4-methylene-D-glutamic acid alt_id: CHEBI:156637 def: "A 4-methyleneglutamic acid that has formula C6H9NO4." [] synonym: "(2R)-2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylidene-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-IUHXBNEWDT" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724835 "Beilstein Registry Number" is_a: CHEBI:48029 ! 4-methyleneglutamic acid relationship: is_enantiomer_of CHEBI:48031 ! 4-methylene-L-glutamic acid [Term] id: CHEBI:48033 name: cobyrinic acid a,c diamide is_a: CHEBI:37622 ! carboxamide relationship: has_functional_parent CHEBI:27914 ! hydrogenobyrinic acid a,c-diamide [Term] id: CHEBI:48034 name: cob(III)yrinic acid a,c diamide def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." [] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H61CoN6O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=GZVQKRGLFFEGKE-NOFGWXLODK" RELATED InChIKey [ChEBI:] is_a: CHEBI:48033 ! cobyrinic acid a,c diamide [Term] id: CHEBI:48035 name: imidazothiadiazine synonym: "imidazothiadiazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48036 name: N-glycosylpyrrolopyrimidine synonym: "N-glycosylpyrrolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:38670 ! pyrrolopyrimidine [Term] id: CHEBI:48038 name: carbohydrate phosphonate synonym: "carbohydrate phosphonates" RELATED [ChEBI:] is_a: CHEBI:23008 ! carbohydrate is_a: CHEBI:37735 ! phosphonic ester [Term] id: CHEBI:48039 name: dihydroflavonol alt_id: CHEBI:24035 alt_id: CHEBI:48037 synonym: "a dihydroflavonol" RELATED [UniProt:] synonym: "Dihydroflavonol" EXACT [KEGG COMPOUND:] synonym: "dihydroflavonols" RELATED [ChEBI:] xref: KEGG COMPOUND:C15570 "KEGG COMPOUND" is_a: CHEBI:24036 ! flavanol [Term] id: CHEBI:48040 name: 2,3-dihydroflavon-3-ol def: "A 2,3-dihydroflavonol compound having a hydroxy substituent at the 3-position." [] synonym: "3-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O2" RELATED FORMULA [ChEBI:] synonym: "Dihydroflavonol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEDFEBOUHSBQBT-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "OC1C(Oc2ccccc2C1=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:197243 "Beilstein Registry Number" xref: Gmelin:2063592 "Gmelin Registry Number" xref: KEGG COMPOUND:C15570 "KEGG COMPOUND" is_a: CHEBI:48039 ! dihydroflavonol [Term] id: CHEBI:48041 name: microcystin def: "A family of cyclic heptapeptide hepatotoxins produced by a number of cyanobacteria, the most notable of which is Microcystis, from which the name of the family is derived. Microcystins consist of a seven-membererd peptide ring made up of five non-protein amino acids and two protein amino acids." [] synonym: "microcystins" RELATED [ChEBI:] is_a: CHEBI:24533 ! heterodetic cyclic peptide relationship: has_role CHEBI:27026 ! toxin [Term] id: CHEBI:48042 name: aldehydo-D-mannose 6-phosphate def: "A D-mannose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-D-mannose" RELATED [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFRROHXSMXFLSN-XFRZTZETDP" RELATED InChIKey [ChEBI:] xref: Beilstein:1728866 "Beilstein Registry Number" is_a: CHEBI:17369 ! D-mannose 6-phosphate [Term] id: CHEBI:48043 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O5." [] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-NSPDLRQYDI" RELATED InChIKey [ChEBI:] xref: Beilstein:3224559 "Beilstein Registry Number" is_a: CHEBI:18402 ! 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid relationship: is_conjugate_acid_of CHEBI:58734 ! (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate [Term] id: CHEBI:48044 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O5." [] synonym: "(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,7alpha,12alpha,25S)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-VFWBJVTADF" RELATED InChIKey [ChEBI:] xref: Beilstein:3224558 "Beilstein Registry Number" is_a: CHEBI:18402 ! 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid [Term] id: CHEBI:48045 name: salinosporamide A alt_id: CHEBI:422351 def: "A salinosporamide that has formula C15H20ClNO4." [] synonym: "(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O" RELATED SMILES [ChEBI:] synonym: "C15H20ClNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGWSFRIPKNWYAO-LVFYYWATDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:9349224 "Beilstein Registry Number" is_a: CHEBI:48046 ! salinosporamide [Term] id: CHEBI:48046 name: salinosporamide def: "Family of cytotoxic secondary metabolites produced by the marine actinomycete Salinispora tropica." [] synonym: "salinosporamide" EXACT [ChEBI:] synonym: "salinosporamides" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48047 name: salinosporamide B alt_id: CHEBI:422078 def: "A salinosporamide that has formula C15H21NO4." [] synonym: "(1R,4R,5S)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CC)[C@]1(C)OC2=O" RELATED SMILES [ChEBI:] synonym: "C15H21NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=SCJZQKFFYIGMCI-FLUAFOGXDE" RELATED InChIKey [ChEBI:] xref: Beilstein:10184414 "Beilstein Registry Number" is_a: CHEBI:48046 ! salinosporamide [Term] id: CHEBI:48048 name: salinosporamide C def: "A salinosporamide that has formula C14H18ClNO3." [] synonym: "(4aR,8aS,9S,9aR)-2-(2-chloroethyl)-9-hydroxy-1-methyl-4a,7,8,8a,9,9a-hexahydro-3H-pyrrolo[1,2-a]indole-3,6(5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCC(=O)C[C@@]1([H])N1C(=O)C(CCCl)=C(C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "C14H18ClNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12+,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSKWKCUUZBBJFE-LOWDOPEQBL" RELATED InChIKey [ChEBI:] is_a: CHEBI:48046 ! salinosporamide [Term] id: CHEBI:48049 name: acetimidamido group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:38478 ! acetamidine [Term] id: CHEBI:48050 name: acetimidoyl group is_a: CHEBI:33456 ! organoheteryl group relationship: has_parent_hydride CHEBI:30969 ! aziridine [Term] id: CHEBI:48051 name: acetoacetyl group synonym: "3-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxobutyryl" RELATED [IUPAC:] synonym: "acetoacetyl" RELATED [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-CH2-CO-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15344 ! acetoacetic acid [Term] id: CHEBI:48052 name: 2,3-dihydrodipicolinic acid def: "A dihydrodipicolinic acid that has formula C7H7NO4." [] synonym: "2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWOCFOFVIBZJGH-FLKJISBTCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CC=CC(=N1)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23741 ! dihydrodipicolinic acid relationship: is_conjugate_acid_of CHEBI:11421 ! 2,3-dihydrodipicolinate(2-) [Term] id: CHEBI:48053 name: acetylhydrazino group synonym: "2-acetylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "acetohydrazido" RELATED [IUPAC:] synonym: "acetohydrazino" RELATED [IUPAC:] synonym: "acetylhydrazino" RELATED [IUPAC:] synonym: "acetylhydrazinyl" RELATED [IUPAC:] synonym: "C2H5N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:2422 ! acetohydrazide [Term] id: CHEBI:48054 name: acetohydrazonoyl group synonym: "C2H5N2" RELATED FORMULA [ChEBI:] synonym: "ethanehydrazonoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:48978 ! acetohydrazonic acid [Term] id: CHEBI:48055 name: N-hydroxyacetimidoyl group synonym: "acetohydroximoyl" RELATED [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] synonym: "CH3C(=N-OH)-" RELATED [IUPAC:] synonym: "N-hydroxyethanimidoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:49029 ! N-hydroxyacetimidic acid [Term] id: CHEBI:48056 name: acetonyl group synonym: "2-oxopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "acetonyl" RELATED [IUPAC:] synonym: "C3H5O" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-CH2-" RELATED [IUPAC:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:15347 ! acetone [Term] id: CHEBI:48057 name: 2-oxopropylidene group synonym: "2-oxopropylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "acetonylydene" RELATED [IUPAC:] synonym: "C3H4O" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-CH=" RELATED [IUPAC:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:15347 ! acetone [Term] id: CHEBI:48058 name: buten-2-one def: "A methyl ketone that has formula C4H6O." [] synonym: "1-buten-3-one" RELATED [ChemIDplus:] synonym: "2-butenone" RELATED [ChemIDplus:] synonym: "3-buten-2-one" RELATED [ChemIDplus:] synonym: "3-butenone-2" RELATED [ChemIDplus:] synonym: "acetyl ethylene" RELATED [ChemIDplus:] synonym: "but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "butenone" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "CH2=CHCOCH3" RELATED [NIST Chemistry WebBook:] synonym: "Delta(3)-2-butenone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-oxo-alpha-butylene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6O/c1-3-4(2)5/h3H,1H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FUSUHKVFWTUUBE-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "methyl ethenyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "methyl vinyl ketone" RELATED [ChemIDplus:] synonym: "methylene acetone" RELATED [ChemIDplus:] synonym: "methylvinylcetone" RELATED [ChEBI:] synonym: "Methylvinylketon" RELATED [ChemIDplus:] synonym: "vinyl methyl ketone" RELATED [ChemIDplus:] xref: Beilstein:506021 "Beilstein Registry Number" xref: ChemIDplus:78-94-4 "CAS Registry Number" xref: Gmelin:25654 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-94-4 "CAS Registry Number" is_a: CHEBI:51867 ! methyl ketone relationship: has_functional_parent CHEBI:28398 ! butan-2-one relationship: has_functional_parent CHEBI:48362 ! but-1-ene [Term] id: CHEBI:48059 name: 2-oxopropylidyne group synonym: "2-oxopropylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "acetonylidyne" RELATED [IUPAC:] synonym: "C3H3O" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-C#" RELATED [IUPAC:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:15347 ! acetone [Term] id: CHEBI:4806 name: (-)-epigallocatechin 3-gallate alt_id: CHEBI:167987 synonym: "(-)-Epigallocatechin-3-o-gallate" RELATED [ChemIDplus:] synonym: "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "EGCG" RELATED [ChemIDplus:] synonym: "Epigallocatechin 3-gallate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMBWREPUVVBILR-WIYYLYMNBM" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:3658838 "Beilstein Registry Number" xref: ChemIDplus:989-51-5 "CAS Registry Number" xref: KEGG COMPOUND:989-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C09731 "KEGG COMPOUND" is_a: CHEBI:37576 ! gallate ester relationship: has_functional_parent CHEBI:42255 ! (-)-epigallocatechin relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:48060 name: butyn-2-one def: "A methyl ketone that has formula C4H4O." [] synonym: "1-butyn-3-one" RELATED [NIST Chemistry WebBook:] synonym: "acetylacetylene" RELATED [NIST Chemistry WebBook:] synonym: "acetylethyne" RELATED [NIST Chemistry WebBook:] synonym: "but-3-yn-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "CH3COC#CH" RELATED [NIST Chemistry WebBook:] synonym: "ethynyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H4O/c1-3-4(2)5/h1H,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XRGPFNGLRSIPSA-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "methyl ethynyl ketone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:605353 "Beilstein Registry Number" xref: ChemIDplus:1423-60-5 "CAS Registry Number" xref: Gmelin:49292 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1423-60-5 "CAS Registry Number" is_a: CHEBI:51867 ! methyl ketone relationship: has_functional_parent CHEBI:28398 ! butan-2-one [Term] id: CHEBI:48061 name: 2-oxohept-3-enedioic acid def: "A heptenedioic acid that has formula C7H8O5." [] synonym: "2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(O)=O)=C([H])C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-FLKJISBTCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:24522 ! heptenedioic acid relationship: is_conjugate_acid_of CHEBI:17205 ! 2-oxohept-3-enedioate [Term] id: CHEBI:48062 name: trans-2-oxohept-3-enedioic acid def: "A 2-oxohept-3-enedioic acid that has formula C7H8O5." [] synonym: "(3E)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYVSZVZMTYIHKF-PWQFUGRPDK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC\\C=C\\C(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7368374 "Beilstein Registry Number" is_a: CHEBI:48061 ! 2-oxohept-3-enedioic acid [Term] id: CHEBI:48063 name: (R)-3-hydroxy-L-glutamic acid def: "A 3-hydroxy-L-glutamic acid that has formula C5H9NO5." [] synonym: "(2S,3R)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" RELATED [IUPAC:] synonym: "(3R)-3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4+/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-CPGJAPFFDT" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@H](O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725027 "Beilstein Registry Number" is_a: CHEBI:32809 ! 3-hydroxy-L-glutamic acid [Term] id: CHEBI:48064 name: (S)-3-hydroxy-L-glutamic acid def: "A 3-hydroxy-L-glutamic acid that has formula C5H9NO5." [] synonym: "(2S,3S)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" RELATED [IUPAC:] synonym: "(3S)-3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKZIEAUIOCGXBY-MXJFYTOYDO" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@@H](O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725028 "Beilstein Registry Number" is_a: CHEBI:32809 ! 3-hydroxy-L-glutamic acid [Term] id: CHEBI:48065 name: acetoxysulfonyl group synonym: "(acetyloxy)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "acetoxysulfonyl" RELATED [IUPAC:] synonym: "C2H3O4S" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-O-S(0)2-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:48979 ! acetoxysulfonic acid [Term] id: CHEBI:48066 name: D-mannopyranose 6-phosphate def: "The pyranose form of D-mannose 6-phosphate." [] synonym: "6-O-phosphono-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-NVVRAKJCDK" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2056781 "Beilstein Registry Number" is_a: CHEBI:17369 ! D-mannose 6-phosphate relationship: is_conjugate_acid_of CHEBI:58735 ! D-mannopyranose 6-phosphate(2-) [Term] id: CHEBI:48068 name: (S)-5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:34016 alt_id: CHEBI:39431 def: "The (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid." [] synonym: "(+)-Muconolactone" RELATED [KEGG COMPOUND:] synonym: "(S)-5-Oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "(S)-5-oxo-2,5-dihydrofuran-2-acetic acid" RELATED [UniProt:] synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-HWFVJUDGDA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] xref: Beilstein:81227 "Beilstein Registry Number" xref: KEGG COMPOUND:C14610 "KEGG COMPOUND" is_a: CHEBI:18080 ! 5-oxo-2,5-dihydro-2-furylacetic acid relationship: is_conjugate_acid_of CHEBI:58736 ! (S)-5-oxo-2,5-dihydro-2-furylacetate relationship: is_enantiomer_of CHEBI:48069 ! (R)-5-oxo-2,5-dihydro-2-furylacetic acid [Term] id: CHEBI:48069 name: (R)-5-oxo-2,5-dihydro-2-furylacetic acid def: "A 5-oxo-2,5-dihydro-2-furylacetic acid that has formula C6H6O4." [] synonym: "[(2R)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-XWEZEGGSDH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[C@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] xref: Beilstein:81228 "Beilstein Registry Number" is_a: CHEBI:18080 ! 5-oxo-2,5-dihydro-2-furylacetic acid relationship: is_enantiomer_of CHEBI:48068 ! (S)-5-oxo-2,5-dihydro-2-furylacetic acid [Term] id: CHEBI:48070 name: 12-oxo steroid synonym: "12-oxo steroids" RELATED [ChEBI:] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:48073 name: acetylazanediyl group synonym: "acetylazanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-N<" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:27856 ! acetamide [Term] id: CHEBI:48075 name: acetylimino group synonym: "acetylimino" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-N=" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:27856 ! acetamide [Term] id: CHEBI:48076 name: acetyloxy group synonym: "acetoxy" RELATED [IUPAC:] synonym: "acetyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "AcO-" RELATED [ChEBI:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-O-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:15366 ! acetic acid [Term] id: CHEBI:48077 name: acryloyl group synonym: "-CO-CH=CH2" RELATED [IUPAC:] synonym: "acryloyl" RELATED [IUPAC:] synonym: "C3H3O" RELATED FORMULA [ChEBI:] synonym: "CH2=CH-CO-" RELATED [IUPAC:] synonym: "prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:18308 ! acrylic acid [Term] id: CHEBI:48078 name: adamantan-2-yl group synonym: "2-adamantyl" RELATED [IUPAC:] synonym: "adamantan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15" RELATED FORMULA [ChEBI:] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:40519 ! adamantane [Term] id: CHEBI:48079 name: cyclohepta-2,4,6-trienylium def: "A monocyclic arene that has formula C7H7." [] synonym: "c1ccc[cH+]cc1" RELATED SMILES [ChEBI:] synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "cyc-C7H7(+)" RELATED [NIST Chemistry WebBook:] synonym: "cyclohepta-2,4,6-trienylium" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloheptatrienylium" RELATED [ChEBI:] synonym: "InChI=1/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJOSABWCUVCSTQ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "tropylium" RELATED [ChEBI:] xref: Beilstein:1902352 "Beilstein Registry Number" xref: Gmelin:277841 "Gmelin Registry Number" xref: NIST Chemistry WebBook:26811-28-9 "CAS Registry Number" is_a: CHEBI:33847 ! monocyclic arene relationship: has_parent_hydride CHEBI:37519 ! cyclohepta-1,3,5-triene [Term] id: CHEBI:4808 name: epimelibiose def: "A glycosylgalactose that has formula C12H22O11." [] synonym: "6-O-alpha-D-mannopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-mannopyranosyl-(1->6)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "Epimelibiose" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-OVEBFGLABO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1435368 "Beilstein Registry Number" xref: KEGG COMPOUND:C05400 "KEGG COMPOUND" is_a: CHEBI:35317 ! glycosylgalactose [Term] id: CHEBI:48080 name: brefeldin A def: "A metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity." [] synonym: "(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\\C=C\\C(=O)O[C@@H](C)CCC\\C=C\\2" RELATED SMILES [ChEBI:] synonym: "ascotoxin" RELATED [ChemIDplus:] synonym: "Brefeldin A" EXACT [ChemIDplus:] synonym: "C16H24O4" RELATED FORMULA [ChEBI:] synonym: "cyanein" RELATED [ChemIDplus:] synonym: "decumbin" RELATED [ChemIDplus:] synonym: "InChI=1/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQNZDYYTLMIZCT-KQPMLPITBH" RELATED InChIKey [ChEBI:] xref: Beilstein:25191 "Beilstein Registry Number" xref: Beilstein:5282047 "Beilstein Registry Number" xref: ChemIDplus:20350-15-6 "CAS Registry Number" is_a: CHEBI:25105 ! macrolide antibiotic [Term] id: CHEBI:48081 name: bacteriocin def: "Polypeptides synthesized by specific strains of bacteria that are lethal against other strains of the same or related species." [] synonym: "bacteriocin" EXACT [ChEBI:] synonym: "bacteriocins" RELATED [ChEBI:] xref: ChemIDplus:11047-01-1 "CAS Registry Number" is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:48082 name: hexanedioyl group synonym: "-CO-[CH2]4-CO-" RELATED [IUPAC:] synonym: "adipoyl" RELATED [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "hexanedioyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23855 ! divalent carboacyl group relationship: is_substituent_group_from CHEBI:30832 ! adipic acid [Term] id: CHEBI:48083 name: carbamoylcarbamoyl group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:9889 ! urea-1-carboxylic acid [Term] id: CHEBI:48085 name: allylidyne group synonym: "allylidyne" RELATED [IUPAC:] synonym: "C3H3" RELATED FORMULA [ChEBI:] synonym: "CH2=CH-C#" RELATED [IUPAC:] synonym: "prop-2-en-1-ylidyne" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:28217 ! acrylonitrile [Term] id: CHEBI:48086 name: propyne alt_id: CHEBI:291536 def: "An alkyne that has formula C3H4." [] synonym: "1-propyne" RELATED [ChemIDplus:] synonym: "allylene" RELATED [ChemIDplus:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4/c1-3-2/h1H,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MWWATHDPGQKSAR-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "methyl acetylene" RELATED [ChemIDplus:] synonym: "methylacetylene" RELATED [ChemIDplus:] synonym: "prop-1-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "propine" RELATED [ChemIDplus:] xref: Beilstein:878138 "Beilstein Registry Number" xref: ChemIDplus:74-99-7 "CAS Registry Number" xref: NIST Chemistry WebBook:74-99-7 "CAS Registry Number" is_a: CHEBI:22339 ! alkyne [Term] id: CHEBI:48087 name: but-1-yne def: "An alkyne that has formula C4H6." [] synonym: "1-butyne" RELATED [ChemIDplus:] synonym: "but-1-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "CCC#C" RELATED SMILES [ChEBI:] synonym: "ethyl acetylene" RELATED [ChemIDplus:] synonym: "ethylacetylene" RELATED [ChemIDplus:] synonym: "InChI=1/C4H6/c1-3-4-2/h1H,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KDKYADYSIPSCCQ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:1304439 "Beilstein Registry Number" xref: ChemIDplus:107-00-6 "CAS Registry Number" xref: NIST Chemistry WebBook:107-00-6 "CAS Registry Number" is_a: CHEBI:22339 ! alkyne [Term] id: CHEBI:48088 name: butenyne def: "An acyclic acetylene that has formula C4H4." [] synonym: "1-buten-3-yne" RELATED [IUPAC:] synonym: "1-butenyne" RELATED [ChemIDplus:] synonym: "3-buten-1-yne" RELATED [ChemIDplus:] synonym: "but-1-en-3-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C=CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4/c1-3-4-2/h1,4H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFYPICNXBKQZGB-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "monovinylacetylene" RELATED [ChemIDplus:] synonym: "vinyl acetylene" RELATED [ChemIDplus:] synonym: "vinylacetylene" RELATED [ChemIDplus:] xref: Beilstein:1071193 "Beilstein Registry Number" xref: ChemIDplus:689-97-4 "CAS Registry Number" is_a: CHEBI:33645 ! acyclic olefin is_a: CHEBI:33650 ! acyclic acetylene [Term] id: CHEBI:48090 name: carbamimidoyl group synonym: "-C(=NH)-NH2" RELATED [IUPAC:] synonym: "amidino" RELATED [IUPAC:] synonym: "amino(imino)methyl" RELATED [IUPAC:] synonym: "aminocarbonimidoyl" RELATED [IUPAC:] synonym: "C-aminocarbonimidoyl" RELATED [IUPAC:] synonym: "carbamimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2" RELATED FORMULA [ChEBI:] synonym: "H2N-C(=NH)-" RELATED [IUPAC:] synonym: "NH2-C(=NH)-" RELATED [IUPAC:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:38477 ! formamidine relationship: is_substituent_group_from CHEBI:48376 ! carbamimidic acid [Term] id: CHEBI:48092 name: L-xylonic acid alt_id: CHEBI:46656 alt_id: CHEBI:6323 def: "A xylonic acid that has formula C5H10O6." [] synonym: "(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-KIKUFUTHDC" RELATED InChIKey [ChEBI:] synonym: "L-Xylonate" RELATED [KEGG COMPOUND:] synonym: "L-xylonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3589755 "Beilstein Registry Number" xref: KEGG COMPOUND:C05411 "KEGG COMPOUND" is_a: CHEBI:33828 ! xylonic acid relationship: is_conjugate_acid_of CHEBI:28146 ! L-xylonate relationship: is_enantiomer_of CHEBI:48093 ! D-xylonic acid [Term] id: CHEBI:48093 name: D-xylonic acid alt_id: CHEBI:4262 alt_id: CHEBI:46655 def: "A xylonic acid that has formula C5H10O6." [] synonym: "(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-Xylonate" RELATED [KEGG COMPOUND:] synonym: "D-xylonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKAIJAYHKCRRA-LXKRNVBTDW" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1724268 "Beilstein Registry Number" xref: KEGG COMPOUND:526-91-0 "CAS Registry Number" xref: KEGG COMPOUND:C00502 "KEGG COMPOUND" is_a: CHEBI:33828 ! xylonic acid relationship: is_conjugate_acid_of CHEBI:17746 ! D-xylonate relationship: is_enantiomer_of CHEBI:48092 ! L-xylonic acid [Term] id: CHEBI:48094 name: D-aspartic acid residue alt_id: CHEBI:29960 alt_id: CHEBI:41764 synonym: "-D-Asp-" RELATED [JCBN:] synonym: "C4H5NO3" RELATED FORMULA [ChEBI:] synonym: "D-Asp" RELATED [JCBN:] synonym: "D-ASPARTIC ACID" RELATED [PDBeChem:] synonym: "D-aspartic acid residue" EXACT [JCBN:] synonym: "D-aspartic residue" RELATED [JCBN:] synonym: "D-aspartyl" RELATED [ChEBI:] synonym: "DAsp" RELATED [JCBN:] xref: PDBeChem:DAS "PDBeChem" is_a: CHEBI:32470 ! aspartic acid residue relationship: is_conjugate_acid_of CHEBI:29962 ! D-aspartate residue relationship: is_enantiomer_of CHEBI:29958 ! L-aspartic acid residue relationship: is_substituent_group_from CHEBI:17364 ! D-aspartic acid [Term] id: CHEBI:48095 name: keto-D-fructose alt_id: CHEBI:4119 alt_id: CHEBI:47424 def: "A keto-fructose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-(-)-fructose" RELATED [ChemIDplus:] synonym: "D-(-)-levulose" RELATED [ChemIDplus:] synonym: "D-Fructose" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJHIKXHVCXFQLS-UYFOZJQFBH" RELATED InChIKey [ChEBI:] synonym: "keto-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1239004 "Beilstein Registry Number" xref: Beilstein:5732297 "Beilstein Registry Number" xref: ChemIDplus:57-48-7 "CAS Registry Number" xref: Gmelin:185251 "Gmelin Registry Number" xref: KEGG COMPOUND:C10906 "KEGG COMPOUND" xref: PDBeChem:FUD "PDBeChem" is_a: CHEBI:15824 ! D-fructose is_a: CHEBI:37723 ! keto-fructose relationship: is_enantiomer_of CHEBI:37724 ! keto-L-fructose [Term] id: CHEBI:48096 name: D-glutamic acid residue alt_id: CHEBI:29971 alt_id: CHEBI:42039 synonym: "-D-Glu-" RELATED [JCBN:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "D-Glu" RELATED [JCBN:] synonym: "D-GLUTAMIC ACID" RELATED [PDBeChem:] synonym: "D-glutamic acid residue" EXACT [JCBN:] synonym: "D-glutamic residue" RELATED [JCBN:] synonym: "D-glutamyl" RELATED [ChEBI:] synonym: "DGlu" RELATED [JCBN:] xref: PDBeChem:DGL "PDBeChem" is_a: CHEBI:32483 ! glutamic acid residue relationship: is_conjugate_acid_of CHEBI:29974 ! D-glutamate residue relationship: is_enantiomer_of CHEBI:29972 ! L-glutamic acid residue relationship: is_substituent_group_from CHEBI:15966 ! D-glutamic acid relationship: is_substituent_group_from CHEBI:216265 ! 2-Amino-pentanedioic acid [Term] id: CHEBI:48097 name: D-glutamine residue alt_id: CHEBI:30012 alt_id: CHEBI:41984 synonym: "-D-Gln-" RELATED [JCBN:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] synonym: "D-Gln" RELATED [JCBN:] synonym: "D-GLUTAMINE" RELATED [PDBeChem:] synonym: "D-glutamine residue" EXACT [JCBN:] synonym: "D-glutaminyl" RELATED [ChEBI:] synonym: "DGln" RELATED [JCBN:] xref: PDBeChem:DGN "PDBeChem" is_a: CHEBI:32677 ! glutamine residue relationship: is_enantiomer_of CHEBI:30011 ! L-glutamine residue relationship: is_substituent_group_from CHEBI:17061 ! D-glutamine [Term] id: CHEBI:48098 name: L-beta-aspartyl group alt_id: CHEBI:32463 alt_id: CHEBI:43402 synonym: "(3S)-3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "BETA-ASPARTYL RESIDUE (GAMMA-LINKED)" RELATED [PDBeChem:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "L-aspart-4-yl" RELATED [IUPAC:] synonym: "L-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:IAS "PDBeChem" is_a: CHEBI:22832 ! beta-aspartyl group relationship: is_enantiomer_of CHEBI:32467 ! D-beta-aspartyl group relationship: is_substituent_group_from CHEBI:17053 ! L-aspartic acid [Term] id: CHEBI:48099 name: 1-chloroethyl group synonym: "1-chloroethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4Cl" RELATED FORMULA [ChEBI:] is_a: CHEBI:50491 ! haloalkyl group relationship: is_substituent_group_from CHEBI:47554 ! chloroethane [Term] id: CHEBI:480999 name: vinorelbine def: "A vinca alkaloid with a norvinblastine skeleton." [] synonym: "[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C45H54N4O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBABOYUKABKIAF-GHYRFKGUBN" RELATED InChIKey [ChEBI:] synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nor-5'-anhydrovinblastine" RELATED [ChemIDplus:] synonym: "vinorelbina" RELATED INN [DrugBank:] synonym: "vinorelbine" RELATED INN [KEGG DRUG:] synonym: "vinorelbinum" RELATED INN [DrugBank:] xref: Beilstein:9035861 "Beilstein Registry Number" xref: ChemIDplus:71486-22-1 "CAS Registry Number" xref: DrugBank:71486-22-1 "CAS Registry Number" xref: DrugBank:DB00361 "DrugBank" xref: KEGG DRUG:71486-22-1 "CAS Registry Number" xref: KEGG DRUG:D08680 "KEGG DRUG" xref: Patent:JP8031096 "Patent" xref: Patent:US4307100 "Patent" is_a: CHEBI:27288 ! vinca alkaloid relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:48100 name: pyridinesulfonamide synonym: "pyridinesulfonamides" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:48101 name: selenazole synonym: "selenazoles" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:48102 ! organoselenium heterocyclic compound [Term] id: CHEBI:48102 name: organoselenium heterocyclic compound synonym: "organoselenium heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:25712 ! organoselenium compound [Term] id: CHEBI:48103 name: dinucleotide analogue synonym: "dinucleotide analogues" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:48104 name: sulfonohydrazide synonym: "sulfonohydrazides" RELATED [ChEBI:] is_a: CHEBI:33552 ! sulfonic acid derivative is_a: CHEBI:35362 ! hydrazide [Term] id: CHEBI:48105 name: azepine synonym: "azepines" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48107 name: nitric acid alt_id: CHEBI:25545 alt_id: CHEBI:404304 alt_id: CHEBI:7580 def: "A nitrogen oxoacid that has formula HNO3." [] synonym: "[H]ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "[NO2(OH)]" RELATED [IUPAC:] synonym: "acide azotique" RELATED [ChEBI:] synonym: "acide nitrique" RELATED [ChemIDplus:] synonym: "azotic acid" RELATED [ChemIDplus:] synonym: "HNO3" RELATED [IUPAC:] synonym: "HNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "HONO2" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen nitrate" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HNO3/c2-1(3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRYLNZFGIOXLOG-QEZKKOIZCG" RELATED InChIKey [ChEBI:] synonym: "Nitrate" RELATED [KEGG COMPOUND:] synonym: "Nitric acid" EXACT [KEGG COMPOUND:] synonym: "Salpetersaeure" RELATED [ChemIDplus:] synonym: "trioxonitric acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7697-37-2 "CAS Registry Number" xref: Gmelin:1576 "Gmelin Registry Number" xref: KEGG COMPOUND:C00244 "KEGG COMPOUND" xref: KEGG DRUG:D02313 "KEGG DRUG" xref: NIST Chemistry WebBook:7697-37-2 "CAS Registry Number" is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:17632 ! nitrate [Term] id: CHEBI:48108 name: phosphono group alt_id: CHEBI:30930 alt_id: CHEBI:44974 synonym: "-P(O)(OH)2" RELATED [IUPAC:] synonym: "dihydroxyoxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyphosphoryl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "phosphono" EXACT IUPAC_NAME [IUPAC:] xref: PDBeChem:PHS "PDBeChem" is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:26078 ! phosphoric acid relationship: is_substituent_group_from CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:48109 name: nitrobenzenes is_a: CHEBI:22712 ! benzenes [Term] id: CHEBI:48110 name: trinitrobenzene synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Trinitrobenzol" RELATED [ChEBI:] is_a: CHEBI:48109 ! nitrobenzenes [Term] id: CHEBI:48113 name: 1,3,5-trinitrobenzene def: "A trinitrobenzene that has formula C6H3N3O6." [] synonym: "1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-Trinitrobenzol" RELATED [ChEBI:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=UATJOMSPNYCXIX-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "s-trinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "sym-trinitrobenzene" RELATED [ChemIDplus:] synonym: "TNB" RELATED [ChemIDplus:] xref: Beilstein:1252144 "Beilstein Registry Number" xref: ChemIDplus:99-35-4 "CAS Registry Number" xref: Gmelin:27979 "Gmelin Registry Number" xref: NIST Chemistry WebBook:99-35-4 "CAS Registry Number" is_a: CHEBI:48110 ! trinitrobenzene [Term] id: CHEBI:48114 name: 1,2,3-trinitrobenzene def: "A trinitrobenzene that has formula C6H3N3O6." [] synonym: "1,2,3-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-Trinitrobenzol" RELATED [ChEBI:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONOWMDPHGJEBAZ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O=N(=O)c1cccc(c1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1984193 "Beilstein Registry Number" xref: ChemIDplus:603-13-4 "CAS Registry Number" xref: NIST Chemistry WebBook:603-13-4 "CAS Registry Number" is_a: CHEBI:48110 ! trinitrobenzene [Term] id: CHEBI:48115 name: 1,2,4-trinitrobenzene def: "A trinitrobenzene that has formula C6H3N3O6." [] synonym: "1,2,4-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-Trinitrobenzol" RELATED [ChEBI:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJJRABFYHOHGGU-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O=N(=O)c1ccc(c(c1)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:802072 "Beilstein Registry Number" xref: ChemIDplus:610-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:610-31-1 "CAS Registry Number" is_a: CHEBI:48110 ! trinitrobenzene [Term] id: CHEBI:48116 name: nucleotide-amino acid synonym: "nucleotide-amino acids" RELATED [ChEBI:] is_a: CHEBI:25359 ! modified amino acid is_a: CHEBI:47784 ! nucleotide conjugate [Term] id: CHEBI:48117 name: 1-glycosylimidazole synonym: "1-glycosylimidazoles" RELATED [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:48119 name: isocytidines relationship: has_functional_parent CHEBI:55502 ! 2-amino-4-hydroxypyrimidine [Term] id: CHEBI:48120 name: anthracycline def: "Polyketides that have a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine." [] synonym: "anthracycline" EXACT [ChEBI:] synonym: "anthracyclines" RELATED [ChEBI:] is_a: CHEBI:26188 ! polyketide [Term] id: CHEBI:48121 name: polyene def: "An olefin that contains more than one carbon-carbon double bond." [] synonym: "polyenes" RELATED [ChEBI:] is_a: CHEBI:33641 ! olefin [Term] id: CHEBI:48122 name: hydrogensilicate(3-) def: "A silicate ion that has formula H3O4Si." [] synonym: "[SiO3(OH)](3-)" RELATED [IUPAC:] synonym: "H3O4Si" RELATED FORMULA [ChEBI:] synonym: "HSiO4(3-)" RELATED [IUPAC:] synonym: "hydrogen orthosilicate" RELATED [ChEBI:] synonym: "hydrogen silicate" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidosilicate)(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogensilicate" RELATED [IUPAC:] synonym: "hydroxidotrioxidosilicate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/HO4Si/c1-5(2,3)4/h1H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXFLGHKCCDDCPJ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] xref: Gmelin:2006 "Gmelin Registry Number" is_a: CHEBI:48123 ! silicate ion relationship: is_conjugate_acid_of CHEBI:29241 ! silicate(4-) relationship: is_conjugate_base_of CHEBI:48124 ! dihydrogensilicate(2-) [Term] id: CHEBI:48123 name: silicate ion is_a: CHEBI:37191 ! silicon oxoanion [Term] id: CHEBI:48124 name: dihydrogensilicate(2-) def: "A silicate ion that has formula H2O4Si." [] synonym: "[SiO2(OH)2](2-)" RELATED [IUPAC:] synonym: "dihydrogen orthosilicate" RELATED [ChEBI:] synonym: "dihydrogen silicate" RELATED [ChEBI:] synonym: "dihydrogen(tetraoxidosilicate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogensilicate" RELATED [IUPAC:] synonym: "dihydroxidodioxidosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Si" RELATED FORMULA [ChEBI:] synonym: "H2SiO4(2-)" RELATED [IUPAC:] synonym: "InChI=1/H2O4Si/c1-5(2,3)4/h1-2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CEZYDDDHSRIKKZ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "O[Si](O)([O-])[O-]" RELATED SMILES [ChEBI:] xref: Gmelin:2007 "Gmelin Registry Number" is_a: CHEBI:48123 ! silicate ion relationship: is_conjugate_acid_of CHEBI:48122 ! hydrogensilicate(3-) relationship: is_conjugate_base_of CHEBI:48125 ! trihydrogensilicate(1-) [Term] id: CHEBI:48125 name: trihydrogensilicate(1-) def: "A silicate ion that has formula H3O4Si." [] synonym: "[SiO(OH)3](-)" RELATED [IUPAC:] synonym: "H3O4Si" RELATED FORMULA [ChEBI:] synonym: "H3SiO4(-)" RELATED [IUPAC:] synonym: "InChI=1/H3O4Si/c1-5(2,3)4/h1-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPJHDISCEXZBKC-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "O[Si](O)(O)[O-]" RELATED SMILES [ChEBI:] synonym: "trihydrogen orthosilicate" RELATED [ChEBI:] synonym: "trihydrogen silicate" RELATED [ChEBI:] synonym: "trihydrogen(tetraoxidosilicate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogensilicate" RELATED [IUPAC:] synonym: "trihydroxidooxidosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2008 "Gmelin Registry Number" is_a: CHEBI:48123 ! silicate ion relationship: is_conjugate_acid_of CHEBI:48124 ! dihydrogensilicate(2-) relationship: is_conjugate_base_of CHEBI:26675 ! silicic acid [Term] id: CHEBI:48126 name: octaketide def: "Polyketide compounds that are synthesized from eight ketide units. They are derivatives of a 16-carbon skeleton." [] synonym: "octaketide" EXACT [ChEBI:] synonym: "octaketides" RELATED [ChEBI:] is_a: CHEBI:26188 ! polyketide [Term] id: CHEBI:48127 name: nonaketide def: "Polyketide compounds that are synthesized from nine ketide units. They are derivatives of a 18-carbon skeleton." [] synonym: "nonaketide" EXACT [ChEBI:] synonym: "nonaketides" RELATED [ChEBI:] is_a: CHEBI:26188 ! polyketide [Term] id: CHEBI:48128 name: decaketide def: "Polyketide compounds that are synthesized from ten ketide units. They are derivatives of a 20-carbon skeleton." [] synonym: "decaketide" EXACT [ChEBI:] synonym: "decaketides" RELATED [ChEBI:] is_a: CHEBI:26188 ! polyketide [Term] id: CHEBI:48129 name: benzoisochromanequinone def: "A class of Streptomyces aromatic polyketide antibiotics." [] synonym: "benzoisochromanequinone" EXACT [ChEBI:] synonym: "benzoisochromanequinones" RELATED [ChEBI:] is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic is_a: CHEBI:26188 ! polyketide is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:48130 name: angucycline def: "Polyketides produced by Actinomycetes which have structures based on the benz[a]anthracene ring system and which bear hydrolysable sugars." [] synonym: "angucycline" EXACT [ChEBI:] synonym: "angucyclines" RELATED [ChEBI:] is_a: CHEBI:26188 ! polyketide [Term] id: CHEBI:48131 name: azelaic acid alt_id: CHEBI:2949 alt_id: CHEBI:330691 alt_id: CHEBI:40912 def: "An alpha,omega-dicarboxylic acid that has formula C9H16O4." [] synonym: "1,7-dicarboxyheptane" RELATED [NIST Chemistry WebBook:] synonym: "1,7-Heptanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1,9-nonanedioic acid" RELATED [ChemIDplus:] synonym: "acide azelaique" RELATED [ChemIDplus:] synonym: "acidum azelaicum" RELATED [ChemIDplus:] synonym: "anchoic acid" RELATED [NIST Chemistry WebBook:] synonym: "AZELAIC ACID" EXACT [PDBeChem:] synonym: "Azelaic acid" EXACT [KEGG COMPOUND:] synonym: "Azelainsaeure" RELATED [ChEBI:] synonym: "Azelex" RELATED BRAND_NAME [DrugBank:] synonym: "C9H16O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Finacea" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BDJRBEYXGGNYIS-QIQUEDJNCR" RELATED InChIKey [ChEBI:] synonym: "lepargylic acid" RELATED [ChemIDplus:] synonym: "n-nonanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Nonandisaeure" RELATED [ChEBI:] synonym: "nonanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonanedioic acid" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Skinoren" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:1101094 "Beilstein Registry Number" xref: ChemIDplus:123-99-9 "CAS Registry Number" xref: DrugBank:DB00548 "DrugBank" xref: Gmelin:261342 "Gmelin Registry Number" xref: KEGG COMPOUND:123-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C08261 "KEGG COMPOUND" xref: KEGG DRUG:D03034 "KEGG DRUG" xref: LIPID MAPS:LMFA01170054 "LIPID MAPS instance" xref: NIST Chemistry WebBook:123-99-9 "CAS Registry Number" xref: PDBeChem:AZ1 "PDBeChem" is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:48132 name: tetracenomycin def: "Polyketides based on a tetracene ring structure." [] synonym: "tetracenomycins" RELATED [ChEBI:] is_a: CHEBI:26188 ! polyketide relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:48133 name: pyrroloindole synonym: "pyrroloindoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48134 name: pyrimidobenzoxazine synonym: "pyrimidobenzoxazines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:48135 name: organic phosphite synonym: "organic phosphites" RELATED [ChEBI:] is_a: CHEBI:36359 ! phosphorus oxoacid derivative relationship: has_functional_parent CHEBI:36361 ! phosphorous acid [Term] id: CHEBI:48136 name: xanthosines is_a: CHEBI:26399 ! purine ribonucleoside [Term] id: CHEBI:48137 name: polydimethylsiloxane def: "Fully methylated siloxane polymers." [] synonym: "(C2H6OSi)nR2" RELATED FORMULA [ChEBI:] synonym: "polydimethylsiloxane" EXACT [ChEBI:] synonym: "polydimethylsiloxanes" RELATED [ChEBI:] is_a: CHEBI:48140 ! silicone [Term] id: CHEBI:48138 name: siloxane def: "Saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms)." [] synonym: "siloxanes" RELATED [ChEBI:] synonym: "siloxanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26677 ! silicon molecular entity [Term] id: CHEBI:48139 name: unbranched siloxane def: "Saturated silicon-oxygen hydrides with unbranched chains of alternating silicon and oxygen atoms with general structure H3Si[OSiH2]nOSiH3." [] synonym: "H3Si[OSiH2]nOSiH3" RELATED [IUPAC:] synonym: "H6OSi2(H2OSi)n" RELATED FORMULA [ChEBI:] synonym: "unbranched siloxanes" EXACT IUPAC_NAME [IUPAC:] synonym: "unbranched siloxanes" RELATED [ChEBI:] is_a: CHEBI:48138 ! siloxane [Term] id: CHEBI:4814 name: eprosartan alt_id: CHEBI:154211 alt_id: CHEBI:215929 synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid" RELATED [ChemIDplus:] synonym: "(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid" RELATED [Patent:] synonym: "(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid" RELATED [IUPHAR:] synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "eprosartan" RELATED INN [ChemIDplus:] synonym: "Eprosartan" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+/f/h26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=OROAFUQRIXKEMV-GSKVCIOQDU" RELATED InChIKey [ChEBI:] xref: Beilstein:4338002 "Beilstein Registry Number" xref: ChemIDplus:133040-01-4 "CAS Registry Number" xref: DrugBank:DB00876 "DrugBank" xref: KEGG COMPOUND:133040-01-4 "CAS Registry Number" xref: KEGG COMPOUND:C07467 "KEGG COMPOUND" xref: KEGG DRUG:D04040 "KEGG DRUG" xref: Patent:EP403159 "Patent" xref: Patent:US5185351 "Patent" is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:48140 name: silicone def: "Polymeric or oligomeric derivatives of siloxanes, usually considered unbranched, of general formula [-OSiR2-]n (R =/= H)." [] synonym: "organosiloxanes" RELATED [ChEBI:] synonym: "polymerised siloxanes" RELATED [ChEBI:] synonym: "polysiloxane" RELATED [ChemIDplus:] synonym: "polysiloxanes" RELATED [ChEBI:] synonym: "silicones" EXACT IUPAC_NAME [IUPAC:] synonym: "silicones" RELATED [ChEBI:] synonym: "Silikone" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule is_a: CHEBI:48150 ! organosiloxane [Term] id: CHEBI:48141 name: disiloxane def: "A siloxane that has formula H6OSi2." [] synonym: "[H][Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "Disiloxan" RELATED [ChEBI:] synonym: "disiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si-O-SiH3" RELATED [IUPAC:] synonym: "H6OSi2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H6OSi2/c2-1-3/h2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPUWHANPEXNPJT-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "oxybis(silane)" RELATED [ChemIDplus:] xref: ChemIDplus:13597-73-4 "CAS Registry Number" xref: Gmelin:1206 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13597-73-4 "CAS Registry Number" is_a: CHEBI:48138 ! siloxane [Term] id: CHEBI:48142 name: disiloxanyl group synonym: "disiloxan-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "disiloxanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si-O-SiH2-" RELATED [IUPAC:] synonym: "H5OSi2" RELATED FORMULA [ChEBI:] synonym: "SiH3-O-SiH2-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:48141 ! disiloxane [Term] id: CHEBI:48143 name: disiloxane-1,3-diyl group synonym: "-SiH2-O-SiH2-" RELATED [IUPAC:] synonym: "disiloxane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H4OSi2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:48141 ! disiloxane [Term] id: CHEBI:48144 name: cyclosiloxane def: "Compounds having rings of alternating silicon and oxygen atoms." [] synonym: "cyclosiloxanes" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclosiloxanes" RELATED [ChEBI:] synonym: "Zyklosiloxan" RELATED [ChEBI:] synonym: "Zyklosiloxane" RELATED [ChEBI:] is_a: CHEBI:26677 ! silicon molecular entity [Term] id: CHEBI:48145 name: cyclotetrasiloxane def: "A cyclosiloxane that has formula H8O4Si4." [] synonym: "1,3,5,7,2,4,6,8-tetroxatetrasilicocane" RELATED [ChemIDplus:] synonym: "1,3,5,7,2,4,6,8-tetroxatetrasilocane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O1" RELATED SMILES [ChEBI:] synonym: "Cyclotetrasiloxane" EXACT [ChemIDplus:] synonym: "H8O4Si4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H8O4Si4/c1-5-2-7-4-8-3-6-1/h5-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJSWKLBKSLAAZ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:293-51-6 "CAS Registry Number" xref: Gmelin:746047 "Gmelin Registry Number" is_a: CHEBI:48144 ! cyclosiloxane [Term] id: CHEBI:48146 name: cyclotrisiloxane def: "A cyclosiloxane that has formula H6O3Si3." [] synonym: "1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O1" RELATED SMILES [ChEBI:] synonym: "H6O3Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H6O3Si3/c1-4-2-6-3-5-1/h4-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJRDHFIVAPVZJN-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Gmelin:745821 "Gmelin Registry Number" is_a: CHEBI:48144 ! cyclosiloxane [Term] id: CHEBI:48147 name: tetracenecarboxylate ester synonym: "tetracenecarboxylate ester" EXACT [ChEBI:] synonym: "tetracenecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_parent_hydride CHEBI:32600 ! tetracene [Term] id: CHEBI:48148 name: 2-methylcyclotrisiloxane def: "A cyclosiloxane that has formula CH8O3Si3." [] synonym: "2-methyl-1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1" RELATED SMILES [ChEBI:] synonym: "CH8O3Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH8O3Si3/c1-7-3-5-2-6-4-7/h7H,5-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HJWYBFFQDXNWHV-UHFFFAOYAN" RELATED InChIKey [ChEBI:] is_a: CHEBI:48144 ! cyclosiloxane relationship: has_parent_hydride CHEBI:48146 ! cyclotrisiloxane [Term] id: CHEBI:48149 name: 2,2-dimethylcyclotrisiloxane def: "A cyclosiloxane that has formula C2H10O3Si3." [] synonym: "2,2-dimethyl-1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si](C)(C)O1" RELATED SMILES [ChEBI:] synonym: "C2H10O3Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H10O3Si3/c1-8(2)4-6-3-7-5-8/h6-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BCZJVDBARVKKFU-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:48144 ! cyclosiloxane relationship: has_parent_hydride CHEBI:48146 ! cyclotrisiloxane [Term] id: CHEBI:48150 name: organosiloxane is_a: CHEBI:25713 ! organosilicon compound [Term] id: CHEBI:48151 name: trisiloxane def: "An unbranched siloxane that has formula H8O2Si3." [] synonym: "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "H8O2Si3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H8O2Si3/c3-1-5-2-4/h5H2,3-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQTYRTSKQFQYPQ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "trisiloxane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1123851 "Gmelin Registry Number" is_a: CHEBI:48139 ! unbranched siloxane [Term] id: CHEBI:48152 name: tetrasiloxane def: "An unbranched siloxane that has formula H10O3Si4." [] synonym: "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "H10O3Si4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H10O3Si4/c4-1-6-3-7-2-5/h6-7H2,4-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RSNQKPMXXVDJFG-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "tetrasiloxane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1317688 "Gmelin Registry Number" is_a: CHEBI:48139 ! unbranched siloxane [Term] id: CHEBI:48153 name: D-erythrose 4-phosphate alt_id: CHEBI:12921 alt_id: CHEBI:4114 alt_id: CHEBI:42349 def: "An erythrose phosphate that has formula C4H9O7P." [] synonym: "(2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-erythrose" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-erythrose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythrose 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "ERYTHOSE-4-PHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGHMDNPXVRFFGS-KSUZSOOXDK" RELATED InChIKey [ChEBI:] xref: Beilstein:1710821 "Beilstein Registry Number" xref: ChemIDplus:585-18-2 "CAS Registry Number" xref: KEGG COMPOUND:585-18-2 "CAS Registry Number" xref: KEGG COMPOUND:C00279 "KEGG COMPOUND" xref: PDBeChem:E4P "PDBeChem" is_a: CHEBI:23956 ! erythrose phosphate relationship: has_functional_parent CHEBI:27904 ! D-erythrose relationship: is_conjugate_acid_of CHEBI:16897 ! D-erythrose 4-phosphate(2-) [Term] id: CHEBI:48154 name: sulfur oxide synonym: "oxides of sulfur" RELATED [ChEBI:] synonym: "Schwefeloxide" RELATED [ChEBI:] synonym: "sulfur oxides" RELATED [ChEBI:] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:48155 name: tetrahydrofurancarboxylic acid synonym: "tetrahydrofurancarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:48156 name: benzopyrrolopteridine synonym: "benzopyrrolopteridines" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:4819 name: lysergamide alt_id: CHEBI:482948 synonym: "(+)-lysergamide" RELATED [ChemIDplus:] synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-didehydro-6-methylergoline-8beta-carboxamide" RELATED [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34" RELATED SMILES [ChEBI:] synonym: "C16H17N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ergine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1/f/h17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GENAHGKEFJLNJB-JIODRUFPDZ" RELATED InChIKey [ChEBI:] synonym: "Lysergamide" EXACT [KEGG COMPOUND:] synonym: "lysergic acid amide" RELATED [ChemIDplus:] xref: Beilstein:90708 "Beilstein Registry Number" xref: ChemIDplus:478-94-4 "CAS Registry Number" xref: KEGG COMPOUND:478-94-4 "CAS Registry Number" xref: KEGG COMPOUND:C09160 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38484 ! ergoline [Term] id: CHEBI:48199 name: sulfamate ester synonym: "sulfamate esters" RELATED [ChEBI:] is_a: CHEBI:35701 ! ester relationship: has_functional_parent CHEBI:9330 ! sulfamic acid [Term] id: CHEBI:4820 name: ergocornine relationship: has_parent_hydride CHEBI:38484 ! ergoline [Term] id: CHEBI:48200 name: griseusin B def: "A benzoisochromanequinone that has formula C22H22O10." [] synonym: "[(1R,3S,3'S,4'R,6'R)-4'-acetoxy-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,3',4,4',5,5',6',10-octahydrospiro[naphtho[2,3-c]pyran-1,2'-pyran]-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@]2(O1)O[C@H](CC(O)=O)CC1=C2C(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)/t9-,11+,15-,21+,22-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZALAFWZWSLVCID-QGZDFRGLDE" RELATED InChIKey [ChEBI:] xref: Beilstein:5184599 "Beilstein Registry Number" is_a: CHEBI:48129 ! benzoisochromanequinone [Term] id: CHEBI:48201 name: frenolicin B alt_id: CHEBI:576722 def: "A benzoisochromanequinone that has formula C18H16O6." [] synonym: "(3aR,5R,11bR)-7-hydroxy-5-propyl-3,3a,5,11b-tetrahydro-2H-furo[3,2-b]naphtho[2,3-d]pyran-2,6,11-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:] synonym: "C18H16O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVCPRTNVVRPELB-YRUZYCQGBN" RELATED InChIKey [ChEBI:] xref: Beilstein:6436493 "Beilstein Registry Number" xref: ChemIDplus:68930-68-7 "CAS Registry Number" is_a: CHEBI:48129 ! benzoisochromanequinone [Term] id: CHEBI:48202 name: nanaomycin A alt_id: CHEBI:163 def: "A pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis." [] synonym: "(1S,3R)-Nanaomycin A" RELATED [KEGG COMPOUND:] synonym: "[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-3-yl]acetic acid" RELATED [IUPAC:] synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCJHPTKRISJQTN-VESALNRJDY" RELATED InChIKey [ChEBI:] synonym: "Nanafrocin" RELATED INN [ChemIDplus:] synonym: "Nanafrocine" RELATED INN [ChemIDplus:] synonym: "Nanafrocinum" RELATED INN [ChemIDplus:] synonym: "Nanomycin A" RELATED [ChemIDplus:] synonym: "Rosanomycin A" RELATED [ChemIDplus:] xref: Beilstein:7182745 "Beilstein Registry Number" xref: ChemIDplus:52934-83-5 "CAS Registry Number" xref: KEGG COMPOUND:52934-83-5 "CAS Registry Number" xref: KEGG COMPOUND:C10377 "KEGG COMPOUND" is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic is_a: CHEBI:48129 ! benzoisochromanequinone [Term] id: CHEBI:48203 name: aldehydo-D-fucose def: "A D-fucose that has formula C6H12O5." [] synonym: "(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-DPYQTVNSBS" RELATED InChIKey [ChEBI:] xref: Beilstein:1723320 "Beilstein Registry Number" xref: ChemIDplus:3615-37-0 "CAS Registry Number" is_a: CHEBI:28847 ! D-fucose is_a: CHEBI:48205 ! aldehydo-fucose relationship: is_enantiomer_of CHEBI:48204 ! aldehydo-L-fucose [Term] id: CHEBI:48204 name: aldehydo-L-fucose def: "A L-fucose that has formula C6H12O5." [] synonym: "(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "aldehydo-L-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNNNRSAQSRJVSB-KCDKBNATBL" RELATED InChIKey [ChEBI:] xref: Beilstein:1723321 "Beilstein Registry Number" is_a: CHEBI:18287 ! L-fucose is_a: CHEBI:48205 ! aldehydo-fucose relationship: is_enantiomer_of CHEBI:48203 ! aldehydo-D-fucose [Term] id: CHEBI:48205 name: aldehydo-fucose synonym: "aldehydo-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] xref: Beilstein:9918030 "Beilstein Registry Number" is_a: CHEBI:33984 ! fucose [Term] id: CHEBI:48206 name: fucopyranose synonym: "6-deoxygalactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "fucopyranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33984 ! fucose [Term] id: CHEBI:48207 name: kinamycin synonym: "kinamycins" RELATED [ChEBI:] is_a: CHEBI:48130 ! angucycline [Term] id: CHEBI:48208 name: nucleoside monophosphate analogue synonym: "nucleoside monophosphate analogues" RELATED [ChEBI:] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:48209 name: aflatoxin B2 is_a: CHEBI:22271 ! aflatoxin [Term] id: CHEBI:48210 name: cyclopentafurofurochromene synonym: "cyclopentafurofurochromenes" RELATED [ChEBI:] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:48211 name: kinamycin C def: "A kinamycin that has formula C24H20N2O10." [] synonym: "(1R,2R,3R,4S)-11-diazo-2,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3,4-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20N2O10" RELATED FORMULA [ChemIDplus:] synonym: "C24H20N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](C)(O)[C@H](OC(C)=O)c2c1c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20N2O10/c1-8(27)34-21-15-14-16(20(32)13-11(19(14)31)6-5-7-12(13)30)18(26-25)17(15)22(35-9(2)28)24(4,33)23(21)36-10(3)29/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXDLFLPONIABIS-OLKYXYMIBA" RELATED InChIKey [ChEBI:] xref: Beilstein:505519 "Beilstein Registry Number" xref: ChemIDplus:35303-08-3 "CAS Registry Number" is_a: CHEBI:48207 ! kinamycin [Term] id: CHEBI:48212 name: kinamycin A def: "A kinamycin that has formula C24H20N2O10." [] synonym: "(1R,2R,3R,4S)-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,2,3-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20N2O10" RELATED FORMULA [ChemIDplus:] synonym: "C24H20N2O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)OC(C)=O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIYPIUWXCOFASH-OLKYXYMIBL" RELATED InChIKey [ChEBI:] xref: Beilstein:505520 "Beilstein Registry Number" xref: ChemIDplus:35303-12-9 "CAS Registry Number" is_a: CHEBI:48207 ! kinamycin [Term] id: CHEBI:48213 name: amylmetacresol synonym: "5-methyl-2-pentylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-amyl-m-cresol" RELATED [ChemIDplus:] synonym: "6-n-amyl-m-cresol" RELATED [ChemIDplus:] synonym: "6-n-pentyl-m-cresol" RELATED [ChemIDplus:] synonym: "6-pentyl-m-cresol" RELATED [ChemIDplus:] synonym: "Amylmetacresol" EXACT [ChemIDplus:] synonym: "amylmetacresolum" RELATED [ChemIDplus:] synonym: "C12H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCc1ccc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CKGWFZQGEQJZIL-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:2440952 "Beilstein Registry Number" xref: ChemIDplus:1300-94-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17231 ! m-cresol relationship: has_role CHEBI:48218 ! antiseptic drug [Term] id: CHEBI:48214 name: kinamycin B def: "A kinamycin that has formula C20H16N2O8." [] synonym: "(1R,2R,3R,4S)-11-diazo-1,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N2O8" RELATED FORMULA [ChemIDplus:] synonym: "C20H16N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@]1(C)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H16N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZCOWBDCSCNWHJ-MTQWCTHYBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:503790 "Beilstein Registry Number" xref: ChemIDplus:35303-13-0 "CAS Registry Number" is_a: CHEBI:48207 ! kinamycin [Term] id: CHEBI:48215 name: kinamycin F def: "A kinamycin that has formula C18H14N2O7." [] synonym: "(1R,2S,3R,4S)-11-diazo-1,2,3,4,9-pentahydroxy-2-methyl-2,3,4,11-tetrahydro-1H-benzo[b]fluorene-5,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14N2O7" RELATED FORMULA [ChemIDplus:] synonym: "C18H14N2O7" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(O)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15-17,21,24-27H,1H3/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JICRGPYPFORQJA-MLHJIOFPBM" RELATED InChIKey [ChEBI:] xref: Beilstein:5420991 "Beilstein Registry Number" xref: ChemIDplus:50556-18-8 "CAS Registry Number" is_a: CHEBI:48207 ! kinamycin [Term] id: CHEBI:48216 name: kinamycin E def: "A kinamycin that has formula C20H16N2O8." [] synonym: "(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1c2c([C@H](O)[C@@H](O)[C@@]1(C)O)c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H16N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRKARNRSYLXVBE-MTQWCTHYBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:120796-26-1 "CAS Registry Number" is_a: CHEBI:48207 ! kinamycin [Term] id: CHEBI:48217 name: jadomycin synonym: "jadomycin" EXACT [ChEBI:] synonym: "jadomycins" RELATED [ChEBI:] is_a: CHEBI:48130 ! angucycline [Term] id: CHEBI:48218 name: antiseptic drug is_a: CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:48219 name: disinfectant def: "A substance applied to non-living objects to destroy harmful microorganisms or to inhibit their activity." [] synonym: "desinfectant" RELATED [ChEBI:] synonym: "Desinfektionsmittel" RELATED [ChEBI:] synonym: "disinfectants" RELATED [ChEBI:] synonym: "disinfecting agent" RELATED [ChEBI:] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:48220 name: 2,4-dichlorobenzyl alcohol def: "A benzyl alcohol that has formula C7H6Cl2O." [] synonym: "(2,4-dichlorophenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichlorobenzenemethanol" RELATED [ChemIDplus:] synonym: "2,4-dichlorobenzyl alcohol" EXACT [ChemIDplus:] synonym: "C7H6Cl2O" RELATED FORMULA [ChEBI:] synonym: "Dybenal" RELATED [ChemIDplus:] synonym: "InChI=1/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DBHODFSFBXJZNY-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "OCc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] xref: ChemIDplus:1448652 "Beilstein Registry Number" xref: ChemIDplus:1777-82-8 "CAS Registry Number" xref: Gmelin:603029 "Gmelin Registry Number" is_a: CHEBI:22743 ! benzyl alcohols relationship: has_role CHEBI:48218 ! antiseptic drug [Term] id: CHEBI:48223 name: C-aminocarbonohydrazonoyl group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:28306 ! semicarbazide [Term] id: CHEBI:48224 name: thiolane synonym: "thiolanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48225 name: carbamothioyl group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:36946 ! thiourea [Term] id: CHEBI:48228 name: semicarbazido group synonym: "-NH-NH-CO-NH2" RELATED [IUPAC:] synonym: "2-(aminocarbonyl)hydrazin-1-yl" RELATED [IUPAC:] synonym: "2-carbamoylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N3O" RELATED FORMULA [ChEBI:] synonym: "H2N-CO-NH-NH-" RELATED [IUPAC:] synonym: "semicarbazido" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:28306 ! semicarbazide [Term] id: CHEBI:48229 name: phosphoramidochloridoyl group synonym: "-P(O)(NH2)Cl" RELATED [IUPAC:] synonym: "amidochlorophosphoryl" RELATED [IUPAC:] synonym: "amino(chloro)oxido-lambda(5)-phosphanyl" RELATED [IUPAC:] synonym: "ClH2NOP" RELATED FORMULA [ChEBI:] synonym: "phosphoramidochloridoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:4823 name: ergosine def: "An ergot alkaloid that has formula C30H37N5O5." [] synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34" RELATED SMILES [ChEBI:] synonym: "C30H37N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ergosine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=NESVMZOPWPCFAU-AOWIACDKDH" RELATED InChIKey [ChEBI:] xref: Beilstein:102152 "Beilstein Registry Number" xref: ChemIDplus:561-94-4 "CAS Registry Number" xref: KEGG COMPOUND:561-94-4 "CAS Registry Number" xref: KEGG COMPOUND:C09167 "KEGG COMPOUND" is_a: CHEBI:23943 ! ergot alkaloid relationship: has_parent_hydride CHEBI:36185 ! ergotaman [Term] id: CHEBI:48230 name: diphthine residue synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidyl" RELATED [ChEBI:] synonym: "C13H21N4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:18054 ! diphthine [Term] id: CHEBI:48231 name: [amino(hydroxy)methylidene]amino group synonym: "-N=C(OH)-NH2" RELATED [IUPAC:] synonym: "2-isoureido" RELATED [IUPAC:] synonym: "[amino(hydroxy)methylidene]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] synonym: "H2N-C(OH)=N-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:16199 ! urea relationship: is_tautomer_of CHEBI:48349 ! carbamoylamino group relationship: is_tautomer_of CHEBI:48350 ! (C-hydroxycarbonimidoyl)amino group [Term] id: CHEBI:48232 name: calcium oxides is_a: CHEBI:22985 ! calcium molecular entity [Term] id: CHEBI:48233 name: calcium peroxide def: "A calcium oxide that has formula CaO2." [] synonym: "calcium dioxide" RELATED [ChemIDplus:] synonym: "Calciumperoxid" RELATED [ChEBI:] synonym: "CaO2" RELATED FORMULA [ChEBI:] synonym: "cyc-CaO2" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Ca.O2/c;1-2/q+2;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LHJQIRIGXXHNLA-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Kalziumperoxid" RELATED [ChEBI:] synonym: "O1O[Ca]1" RELATED SMILES [ChEBI:] synonym: "peroxidocalcium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1305-79-9 "CAS Registry Number" xref: Gmelin:674257 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1305-79-9 "CAS Registry Number" is_a: CHEBI:48232 ! calcium oxides [Term] id: CHEBI:48234 name: calcium diperoxide def: "A calcium oxide that has formula CaO4." [] synonym: "[Ca(O2)2]" RELATED [IUPAC:] synonym: "calcium superoxide" RELATED [ChemIDplus:] synonym: "CaO4" RELATED FORMULA [ChEBI:] synonym: "diperoxidocalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ca.2O2/c;2*1-2/q+4;2*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMBIPFKZIWZYQX-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O1O[Ca]11OO1" RELATED SMILES [ChEBI:] synonym: "O2CaO2" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:12133-35-6 "CAS Registry Number" xref: NIST Chemistry WebBook:12133-35-6 "CAS Registry Number" is_a: CHEBI:48232 ! calcium oxides [Term] id: CHEBI:48235 name: chromium oxide synonym: "chromium oxides" RELATED [ChEBI:] synonym: "Chromoxide" RELATED [ChEBI:] synonym: "oxides of chromium" RELATED [ChEBI:] is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:48237 name: hydrido group synonym: "-H" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "H-" RELATED [IUPAC:] synonym: "hydrido" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29239 ! hydride [Term] id: CHEBI:48238 name: mu-hydrido group synonym: "-H-" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "mu-hydrido" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29239 ! hydride [Term] id: CHEBI:48240 name: chromium trioxide def: "A chromium oxide that has formula CrO3." [] synonym: "[CrO3]" RELATED [MolBase:] synonym: "anhydride chromique" RELATED [ChemIDplus:] synonym: "Chrom(VI)-oxid" RELATED [ChEBI:] synonym: "chromic anhydride" RELATED [ChemIDplus:] synonym: "chromic oxide" RELATED [NIST Chemistry WebBook:] synonym: "chromic trioxide" RELATED [ChemIDplus:] synonym: "chromium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(6+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Chromsaeureanhydrid" RELATED [ChemIDplus:] synonym: "Chromtrioxid" RELATED [ChemIDplus:] synonym: "CrO3" RELATED [IUPAC:] synonym: "CrO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cr.3O" RELATED InChI [ChEBI:] synonym: "InChIKey=WGLPBDUCMAPZCE-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "monochromium trioxide" RELATED [NIST Chemistry WebBook:] synonym: "O=[Cr](=O)=O" RELATED SMILES [ChEBI:] synonym: "red oxide of chromium" RELATED [NIST Chemistry WebBook:] synonym: "trioxyde de chrome" RELATED [ChemIDplus:] xref: ChemIDplus:1333-82-0 "CAS Registry Number" xref: Gmelin:15491 "Gmelin Registry Number" xref: MolBase:1204 "MolBase" xref: MolBase:621 "MolBase" xref: NIST Chemistry WebBook:1333-82-0 "CAS Registry Number" is_a: CHEBI:48235 ! chromium oxide [Term] id: CHEBI:48241 name: molybdenum halide is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:48242 name: dichromium trioxide def: "A chromium oxide that has formula Cr2O3." [] synonym: "Chrom(III)-oxid" RELATED [ChEBI:] synonym: "chromia" RELATED [ChemIDplus:] synonym: "chromium sesquioxide" RELATED [ChemIDplus:] synonym: "chromium(3+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(III) sesquioxide" RELATED [ChemIDplus:] synonym: "Cr2O3" RELATED FORMULA [ChEBI:] synonym: "dichromium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "green chromium oxide" RELATED [ChemIDplus:] synonym: "green oxide of chromium" RELATED [ChemIDplus:] synonym: "InChI=1/2Cr.3O" RELATED InChI [ChEBI:] synonym: "InChIKey=QDOXWKRWXJOMAK-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "O=[Cr]O[Cr]=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1308-38-9 "CAS Registry Number" xref: Gmelin:11116 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1308-38-9 "CAS Registry Number" is_a: CHEBI:48235 ! chromium oxide [Term] id: CHEBI:48243 name: (aminomethylidene)amino group synonym: "(aminomethylidene)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2" RELATED FORMULA [ChEBI:] synonym: "H2N-CH=N-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:38477 ! formamidine [Term] id: CHEBI:48244 name: 2-(aminomethylidene)hydrazinyl group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:28306 ! semicarbazide [Term] id: CHEBI:48246 name: oxamoyl group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:18058 ! oxamic acid [Term] id: CHEBI:48247 name: oxamoylamino group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:48248 ! oxamide [Term] id: CHEBI:48248 name: oxamide def: "A dicarboxylic acid diamide that has formula C2H4N2O2." [] synonym: "1-carbamoylformimidic acid" RELATED [ChemIDplus:] synonym: "C2H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "diaminoglyoxal" RELATED [ChemIDplus:] synonym: "ethanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)/f/h3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YIKSCQDJHCMVMK-SBGUCSDWCH" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "oxalamide" RELATED [ChemIDplus:] synonym: "oxalic acid diamide" RELATED [ChemIDplus:] synonym: "oxamimidic acid" RELATED [ChemIDplus:] xref: Beilstein:1743262 "Beilstein Registry Number" xref: ChemIDplus:471-46-5 "CAS Registry Number" xref: NIST Chemistry WebBook:471-46-5 "CAS Registry Number" is_a: CHEBI:35779 ! dicarboxylic acid diamide [Term] id: CHEBI:48249 name: 1r,3c,4t-p-menthane-3,8-diol synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "cis-1,3,trans-1,4-p-menthane-3,8-diol" RELATED [ChemIDplus:] synonym: "rel-(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "rel-(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3194674 "Beilstein Registry Number" xref: ChemIDplus:3564-98-5 "CAS Registry Number" is_a: CHEBI:48250 ! p-menthane-3,8-diol [Term] id: CHEBI:48250 name: p-menthane-3,8-diol alt_id: CHEBI:12838 alt_id: CHEBI:25853 synonym: "2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(C(O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "p-menthane-3,8-diol" EXACT [UniProt:] xref: Beilstein:2552262 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:25826 ! p-menthane [Term] id: CHEBI:48251 name: 1alpha,3alpha,4beta-p-menthane-3,8-diol def: "A 1r,3c,4t-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1S,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-CIUDSAMLBA" RELATED InChIKey [ChEBI:] xref: Beilstein:2323243 "Beilstein Registry Number" is_a: CHEBI:48249 ! 1r,3c,4t-p-menthane-3,8-diol relationship: is_enantiomer_of CHEBI:16053 ! 1beta,3beta,4alpha-p-menthane-3,8-diol [Term] id: CHEBI:48252 name: aminosulfanyl group is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:48253 name: 1r,3t,4t-p-menthane-3,8-diol synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "rel-(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3194675 "Beilstein Registry Number" is_a: CHEBI:48250 ! p-menthane-3,8-diol [Term] id: CHEBI:48254 name: S-aminosulfinimidoyl group synonym: "-S(=NH)-NH2" RELATED [IUPAC:] synonym: "H3N2S" RELATED FORMULA [ChEBI:] synonym: "S-aminosulfinimidoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:51964 ! amidimidosulfurous acid [Term] id: CHEBI:48255 name: 1alpha,3beta,4beta-p-menthane-3,8-diol def: "A 1r,3t,4t-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-XHNCKOQMBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1569142 "Beilstein Registry Number" xref: Beilstein:2323242 "Beilstein Registry Number" is_a: CHEBI:48253 ! 1r,3t,4t-p-menthane-3,8-diol relationship: is_enantiomer_of CHEBI:48256 ! 1beta,3alpha,4alpha-p-menthane-3,8-diol [Term] id: CHEBI:48256 name: 1beta,3alpha,4alpha-p-menthane-3,8-diol def: "A 1r,3t,4t-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1S,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-HLTSFMKQBS" RELATED InChIKey [ChEBI:] xref: Beilstein:3194673 "Beilstein Registry Number" xref: Beilstein:5240318 "Beilstein Registry Number" is_a: CHEBI:48253 ! 1r,3t,4t-p-menthane-3,8-diol relationship: is_enantiomer_of CHEBI:48255 ! 1alpha,3beta,4beta-p-menthane-3,8-diol [Term] id: CHEBI:48257 name: aminosulfinyl group is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:48872 ! thionylimide [Term] id: CHEBI:48258 name: 1beta,3beta,4beta-p-menthane-3,8-diol def: "A 1r,3c,4c-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-HRDYMLBCBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2552263 "Beilstein Registry Number" is_a: CHEBI:48259 ! 1r,3c,4c-p-menthane-3,8-diol [Term] id: CHEBI:48259 name: 1r,3c,4c-p-menthane-3,8-diol synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "rel-(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48250 ! p-menthane-3,8-diol [Term] id: CHEBI:4826 name: ergotamine alt_id: CHEBI:102203 def: "An ergot alkaloid that has formula C33H35N5O5." [] synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione" RELATED [NIST Chemistry WebBook:] synonym: "(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)c34" RELATED SMILES [ChEBI:] synonym: "C33H35N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ergotamin" RELATED [ChemIDplus:] synonym: "ergotamina" RELATED INN [ChEBI:] synonym: "Ergotamine" EXACT [KEGG COMPOUND:] synonym: "ergotamine" RELATED INN [ChEBI:] synonym: "ergotaminum" RELATED INN [ChEBI:] synonym: "InChI=1/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1/f/h35H" RELATED InChI [ChEBI:] synonym: "InChIKey=XCGSFFUVFURLIX-BVQILUDADE" RELATED InChIKey [ChEBI:] xref: Beilstein:78890 "Beilstein Registry Number" xref: ChemIDplus:113-15-5 "CAS Registry Number" xref: DrugBank:DB00696 "DrugBank" xref: KEGG COMPOUND:113-15-5 "CAS Registry Number" xref: KEGG COMPOUND:C07544 "KEGG COMPOUND" xref: KEGG DRUG:D07906 "KEGG DRUG" xref: NIST Chemistry WebBook:113-15-5 "CAS Registry Number" is_a: CHEBI:23943 ! ergot alkaloid relationship: has_parent_hydride CHEBI:36185 ! ergotaman relationship: has_role CHEBI:50514 ! vasoconstrictor agent [Term] id: CHEBI:48260 name: 1beta,3alpha,4beta-p-menthane-3,8-diol def: "A 1r,3t,4c-p-menthane-3,8-diol that has formula C10H20O2." [] synonym: "(1S,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMXFTMYMHGYJEI-VGMNWLOBBM" RELATED InChIKey [ChEBI:] xref: Beilstein:6766935 "Beilstein Registry Number" is_a: CHEBI:48261 ! 1r,3t,4c-p-menthane-3,8-diol [Term] id: CHEBI:48261 name: 1r,3t,4c-p-menthane-3,8-diol is_a: CHEBI:48250 ! p-menthane-3,8-diol [Term] id: CHEBI:48262 name: D-erythrulose 1-phosphate def: "An erythrulose 1-phosphate that has formula C4H9O7P." [] synonym: "(3R)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O7P" RELATED FORMULA [ChEBI:] synonym: "D-erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZCZUVPSFJZERP-YDFUQWRYDL" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4744009 "Beilstein Registry Number" is_a: CHEBI:14216 ! erythrulose 1-phosphate relationship: has_functional_parent CHEBI:16023 ! D-erythrulose relationship: is_enantiomer_of CHEBI:17063 ! L-erythrulose 1-phosphate [Term] id: CHEBI:48263 name: chromium dioxide def: "A chromium oxide that has formula CrO2." [] synonym: "Chrom(IV)-oxid" RELATED [ChEBI:] synonym: "Chromdioxid" RELATED [ChEBI:] synonym: "chromium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(4+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO2" RELATED [IUPAC:] synonym: "CrO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cr.2O" RELATED InChI [ChEBI:] synonym: "InChIKey=AYTAKQFHWFYBMA-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O=[Cr]=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:12018-01-8 "CAS Registry Number" xref: Gmelin:18391 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12018-01-8 "CAS Registry Number" is_a: CHEBI:48235 ! chromium oxide [Term] id: CHEBI:48264 name: S-aminosulfonimidoyl group is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29368 ! sulfamide [Term] id: CHEBI:48265 name: S-aminosulfonodiimidoyl group is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:48266 name: sulfamoyl group synonym: "aminosulfonyl" RELATED [IUPAC:] synonym: "H2N-SO2-" RELATED [IUPAC:] synonym: "H2NO2S" RELATED FORMULA [ChEBI:] synonym: "sulfamoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:9330 ! sulfamic acid [Term] id: CHEBI:48267 name: tubercidin def: "A N-glycosylpyrrolopyrimidine that has formula C11H14N4O4." [] synonym: "7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Deazaadenosine" RELATED [ChemIDplus:] synonym: "C11H14N4O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HDZZVAMISRMYHH-CABCFEGTDF" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(ccc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Sparsomycin A" RELATED [ChemIDplus:] xref: Beilstein:38498 "Beilstein Registry Number" xref: ChemIDplus:69-33-0 "CAS Registry Number" is_a: CHEBI:48036 ! N-glycosylpyrrolopyrimidine relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:48268 name: 1H-azepino[5,4,3-cd]indole def: "A polycyclic heteroarene that has formula C11H8N2." [] synonym: "1H-azepino[5,4,3-cd]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2cnccc3c[nH]c(c1)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-7,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXGYZOISMWKYNC-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:48269 name: (-)-cis-clavicipitic acid def: "A clavicipitic acid that has formula C16H18N2O2." [] synonym: "(4S,6S)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6S)-clavicipitic acid" RELATED [ChEBI:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZMAHZAQMKNJIG-VXFSZPBADE" RELATED InChIKey [ChEBI:] xref: Beilstein:4706034 "Beilstein Registry Number" is_a: CHEBI:23325 ! clavicipitic acid [Term] id: CHEBI:48270 name: (-)-trans-clavicipitic acid def: "A clavicipitic acid that has formula C16H18N2O2." [] synonym: "(4S,6R)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6R)-clavicipitic acid" RELATED [ChEBI:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14+/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZMAHZAQMKNJIG-WVSIMCTPDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4706035 "Beilstein Registry Number" is_a: CHEBI:23325 ! clavicipitic acid [Term] id: CHEBI:48271 name: heterocyclyl group def: "A univalent group formed by removing a hydrogen atom from any ring atom of a heterocyclic compound." [] synonym: "groupe heterocyclyle" RELATED [IUPAC:] synonym: "grupos heterociclicos" RELATED [IUPAC:] synonym: "heterocyclyl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51253 ! cyclyl group [Term] id: CHEBI:48272 name: methylsulfanol def: "A SO-thioperoxol that has formula CH4OS." [] synonym: "CH3-S-OH" RELATED [IUPAC:] synonym: "CH4OS" RELATED FORMULA [ChEBI:] synonym: "CSO" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4OS/c1-3-2/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VLGWYKOEXANHJT-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "methane-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "methanesulfenic acid" RELATED [NIST Chemistry WebBook:] synonym: "S-methyl thiohydroperoxide" RELATED [IUPAC:] xref: Beilstein:2035796 "Beilstein Registry Number" xref: ChemIDplus:62965-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:62965-22-4 "CAS Registry Number" is_a: CHEBI:51334 ! SO-thioperoxol [Term] id: CHEBI:48273 name: rizatriptan alt_id: CHEBI:179047 def: "A tryptamine that has formula C15H19N5." [] synonym: "C15H19N5" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ULFRLSNUDGIQQP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "MK 462 free base" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine" RELATED [IUPHAR:] synonym: "N,N-dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "risatriptan" RELATED [ChemIDplus:] synonym: "rizatriptan" RELATED INN [ChemIDplus:] synonym: "rizatriptan" RELATED INN [ChEBI:] synonym: "rizatriptanum" RELATED INN [ChEBI:] xref: Beilstein:7078976 "Beilstein Registry Number" xref: ChemIDplus:144034-80-0 "CAS Registry Number" xref: DrugBank:DB00953 "DrugBank" is_a: CHEBI:27162 ! tryptamines relationship: has_functional_parent CHEBI:28969 ! N,N-dimethyltryptamine relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:48274 name: tryptamine alkaloid is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:48275 name: oxazolopyrazine synonym: "oxazolopyrazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:48276 name: pyridopyrazine synonym: "pyridopyrazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48277 name: triazolopyrazine synonym: "triazolopyrazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48278 name: serotonergic drug synonym: "serotonergic agents" RELATED [ChEBI:] synonym: "serotonergic drugs" RELATED [ChEBI:] synonym: "serotonin drugs" RELATED [ChEBI:] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:48279 name: serotonergic antagonist def: "Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists." [] synonym: "5-HT antagonists" RELATED [ChEBI:] synonym: "5-hydroxytryptamine antagonists" RELATED [ChEBI:] synonym: "antiserotonergic agents" RELATED [ChEBI:] synonym: "serotonin antagonists" RELATED [ChEBI:] synonym: "serotonin blockaders" RELATED [ChEBI:] is_a: CHEBI:48278 ! serotonergic drug [Term] id: CHEBI:4828 name: ergothioneine def: "A naturally occurring metabolite of histidine with antioxidant properties; abundant in most plants and animals, obtained in animals through the diet." [] synonym: "(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate" RELATED [ChEBI:] synonym: "(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxide" RELATED [ChemIDplus:] synonym: "2-mercaptohistidine trimethylbetaine" RELATED [ChEBI:] synonym: "3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate" RELATED [ChEBI:] synonym: "C9H15N3O2S" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "ergothionine" RELATED [ChemIDplus:] synonym: "erythrothioneine" RELATED [ChEBI:] synonym: "InChI=1/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1/f/h10,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSISHJJTAXXQAX-XNPXJSERDP" RELATED InChIKey [ChEBI:] synonym: "L-ergothioneine" RELATED [ChemIDplus:] synonym: "L-thioneine" RELATED [ChemIDplus:] synonym: "sympectothion" RELATED [ChemIDplus:] synonym: "thiolhistidine-betaine" RELATED [ChemIDplus:] synonym: "thiolhistidinebetaine" RELATED [ChEBI:] xref: Beilstein:5755696 "Beilstein Registry Number" xref: ChemIDplus:497-30-3 "CAS Registry Number" xref: CiteXplore:17616140 "PubMed citation" xref: CiteXplore:18670092 "PubMed citation" xref: CiteXplore:18841979 "PubMed citation" xref: KEGG COMPOUND:C05570 "KEGG COMPOUND" is_a: CHEBI:22860 ! amino-acid betaine is_a: CHEBI:24599 ! histidine derivative relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:48280 name: (R)-(+)-pindolol def: "A pindolol that has formula C14H20N2O2." [] synonym: "(+)-pindolol" RELATED [ChEBI:] synonym: "(2R)-1-(1H-indol-4-yloxy)-3-((1-methylethyl)amino)-2-propanol" RELATED [ChemIDplus:] synonym: "(2R)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:] synonym: "(2R)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pindolol" RELATED [ChEBI:] synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQKKSLKJUAGIC-LLVKDONJBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:5747765 "Beilstein Registry Number" xref: Beilstein:5747767 "Beilstein Registry Number" xref: ChemIDplus:68374-35-6 "CAS Registry Number" is_a: CHEBI:8214 ! pindolol relationship: is_enantiomer_of CHEBI:48281 ! (S)-(-)-pindolol [Term] id: CHEBI:48281 name: (S)-(-)-pindolol alt_id: CHEBI:290074 def: "A pindolol that has formula C14H20N2O2." [] synonym: "(-)-pindolol" RELATED [ChEBI:] synonym: "(2S)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:] synonym: "(2S)-1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol" RELATED [IUPAC:] synonym: "(2S)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-pindolol" RELATED [ChEBI:] synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@H](O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQKKSLKJUAGIC-NSHDSACABH" RELATED InChIKey [ChEBI:] xref: Beilstein:5747766 "Beilstein Registry Number" xref: Beilstein:5747768 "Beilstein Registry Number" xref: ChemIDplus:26328-11-0 "CAS Registry Number" is_a: CHEBI:8214 ! pindolol relationship: is_enantiomer_of CHEBI:48280 ! (R)-(+)-pindolol [Term] id: CHEBI:48282 name: 5-methoxy-N,N-diisopropyltryptamine def: "A tryptamine that has formula C17H26N2O." [] synonym: "5-MeO-DIPT" RELATED [DrugBank:] synonym: "5-methoxy-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine" RELATED [DrugBank:] synonym: "C17H26N2O" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNBPMBJFRRVTSJ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "N-(1-methylethyl)-N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}propan-2-amine" RELATED [IUPAC:] synonym: "N-isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine" RELATED [IUPAC:] synonym: "N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}-N-(propan-2-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:482371 "Beilstein Registry Number" xref: ChemIDplus:4021-34-5 "CAS Registry Number" xref: DrugBank:DB01441 "DrugBank" is_a: CHEBI:27162 ! tryptamines relationship: has_functional_parent CHEBI:2089 ! O-methylserotonin relationship: has_functional_parent CHEBI:48286 ! N,N-diisopropyltryptamine relationship: has_role CHEBI:35499 ! hallucinogen [Term] id: CHEBI:48284 name: azaniumyl group synonym: "-NH3(+)" RELATED [IUPAC:] synonym: "ammonio" RELATED [IUPAC:] synonym: "ammoniumyl" RELATED [IUPAC:] synonym: "azaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N" RELATED FORMULA [ChEBI:] synonym: "H3N(+)-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:28938 ! ammonium [Term] id: CHEBI:48285 name: anilino group synonym: "anilino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5-NH-" RELATED [IUPAC:] synonym: "C6H6N" RELATED FORMULA [ChEBI:] synonym: "phenylamino" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:17296 ! aniline [Term] id: CHEBI:48286 name: N,N-diisopropyltryptamine def: "A tryptamine that has formula C16H24N2." [] synonym: "C16H24N2" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(CCc1c[nH]c2ccccc12)C(C)C" RELATED SMILES [ChEBI:] synonym: "DIPT" RELATED [ChEBI:] synonym: "InChI=1/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRVAAGAZUWXRIP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N,N-bis(1-methylethyl)-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "N,N-diisopropyltryptamine" EXACT [ChemIDplus:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(1-methylethyl)propan-2-amine" RELATED [IUPAC:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(propan-2-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-isopropylpropan-2-amine" RELATED [IUPAC:] xref: Beilstein:185763 "Beilstein Registry Number" xref: ChemIDplus:14780-24-6 "CAS Registry Number" is_a: CHEBI:27162 ! tryptamines [Term] id: CHEBI:48287 name: anthracen-1-yl group synonym: "1-anthryl" RELATED [IUPAC:] synonym: "anthracen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:35298 ! anthracene [Term] id: CHEBI:48288 name: 7,9-bis(4-bromophenyl)-8H-cyclopenta[a]acenaphthylen-8-one def: "A cyclic ketone that has formula C27H14Br2O." [] synonym: "7,9-Bis-(4-bromo-phenyl)-cyclopenta[a]acenaphthylen-8-on" RELATED [Patent:] synonym: "Brc1ccc(cc1)-c1c2c3cccc4cccc(c2c(-c2ccc(Br)cc2)c1=O)c34" RELATED SMILES [ChEBI:] synonym: "C27H14Br2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CEYNACNUOSVFJH-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Patent:WO2006114364 "Patent" is_a: CHEBI:3992 ! cyclic ketone relationship: has_functional_parent CHEBI:48519 ! 8H-cyclopenta[a]acenaphthylene [Term] id: CHEBI:48289 name: 2-O-sulfolactic acid def: "A carboxyalkyl sulfate that has formula C3H6O6S." [] synonym: "2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/f/h4,6H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-CVXXDPDJCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:38024 ! carboxyalkyl sulfate relationship: has_functional_parent CHEBI:28358 ! lactic acid [Term] id: CHEBI:4829 name: eriobofuran is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:48290 name: (R)-2-O-sulfolactic acid def: "The (R)-enantiomer of 2-O-sulfolactic acid." [] synonym: "(2R)-2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1/f/h4,6H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-ALKUPWEMDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:48289 ! 2-O-sulfolactic acid relationship: is_conjugate_acid_of CHEBI:58737 ! (R)-2-O-sulfonatolactate(2-) relationship: is_enantiomer_of CHEBI:17943 ! (S)-2-O-sulfolactic acid [Term] id: CHEBI:48291 name: (R)-3-sulfolactic acid alt_id: CHEBI:11890 alt_id: CHEBI:16071 alt_id: CHEBI:1667 alt_id: CHEBI:38022 alt_id: CHEBI:39945 def: "The (R)-enantiomer of 3-sulfolactic acid." [] synonym: "(2R)-2-hydroxy-3-sulfopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(2R)-3-SULFOLACTIC ACID" RELATED [PDBeChem:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-UDYUCESTDQ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5506152 "Beilstein Registry Number" xref: KEGG COMPOUND:C11537 "KEGG COMPOUND" xref: PDBeChem:3SL "PDBeChem" is_a: CHEBI:38023 ! 3-sulfolactic acid relationship: is_conjugate_acid_of CHEBI:58738 ! (2R)-2-hydroxy-3-sulfonatopropanoate relationship: is_enantiomer_of CHEBI:16712 ! (S)-3-sulfolactic acid [Term] id: CHEBI:48292 name: 5-carboxamidotryptamine alt_id: CHEBI:121325 def: "A tryptamine that has formula C11H13N3O." [] synonym: "3-(2-aminoethyl)-1H-indole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxamide tryptamine" RELATED [ChemIDplus:] synonym: "5-Carboxyamidotryptamine" RELATED [ChemIDplus:] synonym: "5-CT" RELATED [IUPHAR:] synonym: "C11H13N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKZLNEWVIAGNAW-DLGLGFIGCO" RELATED InChIKey [ChEBI:] synonym: "NCCc1c[nH]c2ccc(cc12)C(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6143200 "Beilstein Registry Number" xref: ChemIDplus:74885-09-9 "CAS Registry Number" is_a: CHEBI:27162 ! tryptamines [Term] id: CHEBI:48293 name: epolamine alt_id: CHEBI:296666 def: "A pyrrolidine that has formula C6H13NO." [] synonym: "1-(2-hydroxyethyl)pyrrolidine" RELATED [ChemIDplus:] synonym: "1-pyrrolidineethanol" RELATED [ChemIDplus:] synonym: "2-(pyrrolidin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrrolidinoethanol" RELATED [ChemIDplus:] synonym: "C6H13NO" RELATED FORMULA [ChEBI:] synonym: "HEP" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRDBODLCHKXHI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N-beta-hydroxyethylpyrrolidine" RELATED [NIST Chemistry WebBook:] synonym: "OCCN1CCCC1" RELATED SMILES [ChEBI:] synonym: "pyrrolidinoethanol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:102976 "Beilstein Registry Number" xref: ChemIDplus:2955-88-6 "CAS Registry Number" is_a: CHEBI:38260 ! pyrrolidines relationship: is_conjugate_base_of CHEBI:48312 ! 1-(2-hydroxyethyl)pyrrolidinium [Term] id: CHEBI:48294 name: N-methylserotonin alt_id: CHEBI:120818 alt_id: CHEBI:32707 alt_id: CHEBI:7325 def: "A tryptamine that has formula C11H14N2O." [] synonym: "3-[2-(methylamino)ethyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASUSBMNYRHGZIG-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N-Methylserotonin" EXACT [KEGG COMPOUND:] xref: Beilstein:145589 "Beilstein Registry Number" xref: ChemIDplus:1134-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C06212 "KEGG COMPOUND" is_a: CHEBI:27162 ! tryptamines relationship: has_functional_parent CHEBI:28790 ! serotonin [Term] id: CHEBI:48295 name: alpha-methylserotonin alt_id: CHEBI:120819 def: "A tryptamine that has formula C11H14N2O." [] synonym: "3-(2-aminopropyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-methyl-5-HT" RELATED [IUPHAR:] synonym: "alpha-methyl-5-hydroxytryptamine" RELATED [ChEBI:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "CC(N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LYPCGXKCQDYTFV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:159423 "Beilstein Registry Number" is_a: CHEBI:27162 ! tryptamines relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:48296 name: diclofenac epolamine def: "An organic salt that has formula C20H24Cl2N2O3." [] synonym: "1-(2-hydroxyethyl)pyrrolidinium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+]1(CCO)CCCC1.[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "C20H24Cl2N2O3" RELATED FORMULA [ChEBI:] synonym: "DHEP" RELATED [ChemIDplus:] synonym: "diclofenac 1-(2-hydroxyethyl)pyrrolidinium salt" RELATED [ChemIDplus:] synonym: "diclofenac hydroxyethylpyrrolidine" RELATED [ChemIDplus:] synonym: "diclofenac-epolamine" RELATED [ChemIDplus:] synonym: "DIEP" RELATED [ChemIDplus:] synonym: "InChI=1/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2/fC14H10Cl2NO2.C6H14NO/h;7H/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCERVXIINVUMKU-INLANDAJCU" RELATED InChIKey [ChEBI:] xref: Beilstein:6837284 "Beilstein Registry Number" xref: ChemIDplus:119623-66-4 "CAS Registry Number" is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:48311 ! diclofenac(1-) relationship: has_part CHEBI:48312 ! 1-(2-hydroxyethyl)pyrrolidinium [Term] id: CHEBI:48297 name: (S)-alpha-methylserotonin def: "An alpha-methylserotonin that has formula C11H14N2O." [] synonym: "3-[(2S)-2-aminopropyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYPCGXKCQDYTFV-ZETCQYMHBU" RELATED InChIKey [ChEBI:] xref: Beilstein:6568291 "Beilstein Registry Number" is_a: CHEBI:48295 ! alpha-methylserotonin relationship: is_enantiomer_of CHEBI:48298 ! (R)-alpha-methylserotonin [Term] id: CHEBI:48298 name: (R)-alpha-methylserotonin def: "An alpha-methylserotonin that has formula C11H14N2O." [] synonym: "3-[(2R)-2-aminopropyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LYPCGXKCQDYTFV-SSDOTTSWBS" RELATED InChIKey [ChEBI:] xref: Beilstein:6568292 "Beilstein Registry Number" is_a: CHEBI:48295 ! alpha-methylserotonin relationship: is_enantiomer_of CHEBI:48297 ! (S)-alpha-methylserotonin [Term] id: CHEBI:48299 name: butane-1,2,3,4-tetrol alt_id: CHEBI:524817 def: "A tetritol that has formula C4H10O4." [] synonym: "butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXHWFMMPAWVPI-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "OCC(O)C(O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1735878 "Beilstein Registry Number" xref: ChemIDplus:7541-59-5 "CAS Registry Number" is_a: CHEBI:33729 ! tetritol [Term] id: CHEBI:48300 name: D-threitol def: "The D-enantiomer of threitol." [] synonym: "(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "D-threo-tetritol" RELATED [IUPAC:] synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXHWFMMPAWVPI-QWWZWVQMBP" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1719752 "Beilstein Registry Number" xref: Beilstein:5725952 "Beilstein Registry Number" xref: CiteXplore:16901854 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: Gmelin:1782960 "Gmelin Registry Number" is_a: CHEBI:26981 ! threitol relationship: is_enantiomer_of CHEBI:42090 ! L-threitol [Term] id: CHEBI:48301 name: 7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene synonym: "7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,10-bis-(4-bromo-phenyl)-8,9-diphenyl-fluoranthen" RELATED [Patent:] synonym: "Brc1ccc(cc1)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c12)c34" RELATED SMILES [ChEBI:] synonym: "C40H24Br2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGZZVDYUQJYNBR-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_parent_hydride CHEBI:33083 ! fluoranthene [Term] id: CHEBI:48302 name: 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene synonym: "7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,10-bis-(4-bromo-phenyl)-8,9-bis-(4-octyl-phenyl)-fluoranthen" RELATED [Patent:] synonym: "C56H56Br2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PPJKLKNFAIAUMU-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_parent_hydride CHEBI:33083 ! fluoranthene [Term] id: CHEBI:48303 name: 7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene synonym: "7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,10-Bis-(4-bromo-phenyl)-8-nonyl-9-octyl-fluoranthen" RELATED [Patent:] synonym: "C45H50Br2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WFHSRKRLTIOEAE-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_parent_hydride CHEBI:33083 ! fluoranthene [Term] id: CHEBI:48304 name: 1,3-diphenylcyclopenta[I]phenanthren-2-one def: "A cyclic ketone that has formula C29H18O." [] synonym: "1,3-diphenyl-2H-cyclopenta[l]phenanthren-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H18O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=MNSDGJFEKUKHGO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "O=C1C(c2ccccc2)=c2c3ccccc3c3ccccc3c2=C1c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2061817 "Beilstein Registry Number" xref: ChemIDplus:5660-91-3 "CAS Registry Number" is_a: CHEBI:3992 ! cyclic ketone relationship: has_parent_hydride CHEBI:48388 ! cyclopenta[l]phenanthrene [Term] id: CHEBI:48305 name: 2-aminobut-2-enoic acid def: "An alpha-amino acid that has formula C4H7NO2." [] synonym: "2-aminobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C)=C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-BRMMOCHJCA" RELATED InChIKey [ChEBI:] xref: Beilstein:1921966 "Beilstein Registry Number" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid relationship: is_conjugate_acid_of CHEBI:58739 ! 2-aminobut-2-enoate relationship: is_tautomer_of CHEBI:48306 ! 2-ammoniobut-2-enoate [Term] id: CHEBI:48306 name: 2-ammoniobut-2-enoate def: "An amino acid zwitterion that has formula C4H7NO2." [] synonym: "2-ammoniobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C)=C([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-JSWHHWTPCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_acid_of CHEBI:58739 ! 2-aminobut-2-enoate relationship: is_tautomer_of CHEBI:48305 ! 2-aminobut-2-enoic acid [Term] id: CHEBI:48307 name: L-apiitol synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SDXWEZQDLHNYFR-SCSAIBSYBK" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)C(O)(CO)CO" RELATED SMILES [ChEBI:] is_a: CHEBI:48310 ! apiitol relationship: is_enantiomer_of CHEBI:17702 ! D-apiitol [Term] id: CHEBI:48309 name: N-formyl-L-glutamic acid alt_id: CHEBI:21711 alt_id: CHEBI:7278 def: "A N-formyl amino acid that has formula C6H9NO5." [] synonym: "(2S)-2-(formylamino)pentanedioic acid" RELATED [IUPAC:] synonym: "(2S)-2-formamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/f/h7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZLWSMFHHHOBV-QFPUNKQWDE" RELATED InChIKey [ChEBI:] synonym: "N-Formyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "N-Formyl-L-glutamic acid" EXACT [ChemIDplus:] synonym: "N-formyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1725403 "Beilstein Registry Number" xref: ChemIDplus:1681-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C01045 "KEGG COMPOUND" is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:50759 ! N-formyl amino acid relationship: is_conjugate_acid_of CHEBI:17684 ! N-formyl-L-glutamate(2-) [Term] id: CHEBI:48310 name: apiitol def: "A tetritol that has formula C5H12O5." [] synonym: "2-(hydroxymethyl)butane-1,2,3,4-tetrol" RELATED [ChEBI:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SDXWEZQDLHNYFR-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "OCC(O)C(O)(CO)CO" RELATED SMILES [ChEBI:] xref: Beilstein:5917048 "Beilstein Registry Number" is_a: CHEBI:33729 ! tetritol [Term] id: CHEBI:48311 name: diclofenac(1-) def: "The conjugate base of diclofenac." [] synonym: "[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "C14H10Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1/fC14H10Cl2NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCOPUUMXTXDBNB-IMYFIKFUCO" RELATED InChIKey [ChEBI:] synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3560933 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:47381 ! diclofenac [Term] id: CHEBI:48312 name: 1-(2-hydroxyethyl)pyrrolidinium def: "A pyrrolidine that has formula C6H14NO." [] synonym: "1-(2-hydroxyethyl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][N+]1(CCO)CCCC1" RELATED SMILES [ChEBI:] synonym: "C6H14NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1/fC6H14NO/h7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRDBODLCHKXHI-ZWAQAHIQCR" RELATED InChIKey [ChEBI:] xref: Gmelin:363196 "Gmelin Registry Number" is_a: CHEBI:38260 ! pyrrolidines relationship: is_conjugate_acid_of CHEBI:48293 ! epolamine [Term] id: CHEBI:48313 name: triphosphate(1-) def: "A triphosphate ion that has formula H4O10P3." [] synonym: "H4O10P3" RELATED FORMULA [ChEBI:] synonym: "H4P3O10(-)" RELATED [IUPAC:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-1/fH4O10P3/h1-2,4,7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-LJRLFAQDCZ" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2467334 "Gmelin Registry Number" is_a: CHEBI:15266 ! triphosphate ion relationship: is_conjugate_acid_of CHEBI:48314 ! triphosphate(2-) relationship: is_conjugate_base_of CHEBI:39949 ! triphosphoric acid [Term] id: CHEBI:48314 name: triphosphate(2-) def: "A triphosphate ion that has formula H3O10P3." [] synonym: "H3O10P3" RELATED FORMULA [ChEBI:] synonym: "H3P3O10(2-)" RELATED [IUPAC:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-2/fH3O10P3/h1,4,7H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-MOLBJOLECV" RELATED InChIKey [ChEBI:] synonym: "OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1007259 "Gmelin Registry Number" is_a: CHEBI:15266 ! triphosphate ion relationship: is_conjugate_acid_of CHEBI:48315 ! triphosphate(3-) relationship: is_conjugate_base_of CHEBI:48313 ! triphosphate(1-) [Term] id: CHEBI:48315 name: triphosphate(3-) def: "A triphosphate ion that has formula H2O10P3." [] synonym: "dihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O10P3" RELATED FORMULA [ChEBI:] synonym: "H2P3O10(3-)" RELATED [IUPAC:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-3/fH2O10P3/h1,4H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-DSGAYIHGCL" RELATED InChIKey [ChEBI:] synonym: "OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:330457 "Gmelin Registry Number" is_a: CHEBI:15266 ! triphosphate ion relationship: is_conjugate_acid_of CHEBI:48316 ! triphosphate(4-) relationship: is_conjugate_base_of CHEBI:48314 ! triphosphate(2-) [Term] id: CHEBI:48316 name: triphosphate(4-) def: "A triphosphate ion that has formula HO10P3." [] synonym: "HO10P3" RELATED FORMULA [ChEBI:] synonym: "HP3O10(4-)" RELATED [IUPAC:] synonym: "hydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4/fHO10P3/h7H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UNXRWKVEANCORM-HWJYRITKCL" RELATED InChIKey [ChEBI:] synonym: "OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:365536 "Gmelin Registry Number" is_a: CHEBI:15266 ! triphosphate ion relationship: is_conjugate_acid_of CHEBI:18036 ! triphosphate(5-) relationship: is_conjugate_base_of CHEBI:48315 ! triphosphate(3-) [Term] id: CHEBI:48317 name: 6-methoxy-2,6-dimethyloctanal def: "A monoterpenoid that has formula C11H22O2." [] synonym: "6-methoxy-2,6-dimethyloctanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(CCCC(C)C=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMLIBBMPASIZBW-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030967 "Patent" is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:25409 ! monoterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48318 name: fragrance def: "A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell." [] synonym: "aroma" RELATED [ChEBI:] synonym: "arome" RELATED [ChEBI:] synonym: "essence" RELATED [ChEBI:] synonym: "Parfuem" RELATED [ChEBI:] synonym: "parfum" RELATED [ChEBI:] synonym: "perfume" RELATED [ChEBI:] synonym: "scent" RELATED [ChEBI:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:48319 name: 5-propylideneisolongifolane def: "An isolongifolane sesquiterpenoid that has formula C18H30." [] synonym: "(1S,5E,8S)-2,2,7,7-tetramethyl-5-propylidenetricyclo[6.2.1.0(1,6)]undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "5-propylidene-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane" RELATED [Patent:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C1/CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3/b13-7+/t14-,15?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIEYHLVIMBTYAN-OCNADWHYBW" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid [Term] id: CHEBI:48320 name: adamantan-1-aminium alt_id: CHEBI:225236 def: "An adamantane that has formula C10H18N." [] synonym: "[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "adamantan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1/fC10H18N/h11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKNWSYNQZKUICI-FBAMPZGACT" RELATED InChIKey [ChEBI:] xref: Gmelin:601974 "Gmelin Registry Number" is_a: CHEBI:35274 ! ammonium ion is_a: CHEBI:51339 ! adamantanes relationship: has_parent_hydride CHEBI:40519 ! adamantane relationship: is_conjugate_acid_of CHEBI:2618 ! amantadine [Term] id: CHEBI:48321 name: 5-(1-hydroxypropan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C18H30O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propan-1-ol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-13,19H,6-11H2,1-5H3/t12?,13-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNHPIPXJWPEIDB-UAGUUWOPBI" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48322 name: 5-(1-hydroxypropan-2-yl)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C18H30O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)propan-1-ol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h7,12-13,15,19H,6,8-11H2,1-5H3/t12?,13-,15?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJYDKYKZGGROIV-BGSKQBQJBP" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid [Term] id: CHEBI:48323 name: 5-(2-hydroxyethyl)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C17H28O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)ethanol" RELATED [Patent:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h5,13-14,18H,6-11H2,1-4H3/t13-,14?,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGNGZCVKAOROFW-PYCCJBKGBZ" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid [Term] id: CHEBI:48324 name: 5-(1-hydroxybutan-2-yl)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C19H32O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)butan-1-ol" RELATED [Patent:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJQHGOGCJXFILM-UOQGFUMSBI" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid [Term] id: CHEBI:48325 name: 5-(1-hydroxybutan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C19H32O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-1-ol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14,20H,6-12H2,1-5H3/t13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTDPAWJRKGTFMY-YYVQVQHNBY" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48326 name: 5-(2-hydroxyethyl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C17H28O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)ethanol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3/t13-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFXJQOBAEPGJFX-GUYCJALGBZ" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48327 name: 5-(3-hydroxybutan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C19H32O." [] synonym: "3-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-2-ol" RELATED [Patent:] synonym: "3-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O/c1-12(13(2)20)15-8-9-17(3,4)19-10-7-14(11-19)18(5,6)16(15)19/h12-14,20H,7-11H2,1-6H3/t12?,13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUGCDICKIUVODR-LQEHGROVBJ" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48328 name: 5-(1-hydroxypropan-2-yl)isolongifolane def: "An isolongifolane sesquiterpenoid that has formula C18H32O." [] synonym: "5-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl)propan-1-ol" RELATED [Patent:] synonym: "5-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-15,19H,6-11H2,1-5H3/t12?,13-,14?,15?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NEAZCCULCHXYSI-MWTYEHBWBW" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48329 name: 5-(1-oxopropan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C18H28O." [] synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propanal" RELATED [Patent:] synonym: "2-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O" RELATED FORMULA [ChEBI:] synonym: "CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZEYTOTWRRZDNB-UAGUUWOPBO" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48330 name: 4,5-(methanoxyethano)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C18H28O." [] synonym: "(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" RELATED [Patent:] synonym: "C18H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]3(C2)C1C1=C(COCC1)CC3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O/c1-16(2)9-12-11-19-8-6-14(12)15-17(3,4)13-5-7-18(15,16)10-13/h13,15H,5-11H2,1-4H3/t13-,15?,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPHJYEFTOHTQHT-LWSHRDBSBO" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48331 name: 4,5-(methanoxy-2-methylethano)isolongifol-4-ene def: "An isolongifolane sesquiterpenoid that has formula C19H30O." [] synonym: "(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" RELATED [Patent:] synonym: "C19H30O" RELATED FORMULA [ChEBI:] synonym: "CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WORODHPCRUJQIA-UJZFSRJTBO" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48332 name: 5-(1-methoxybutan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C20H34O." [] synonym: "5-(1-methoxybut-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLTVWKKPNYFSMO-NEYBVYDXBU" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48334 name: 5-(2-methoxyethyl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C18H30O." [] synonym: "(1R,8S)-5-(2-methoxyethyl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(1-methoxyeth-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3/t14-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNCVNIHMEDMSII-KSSFIOAIBA" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48335 name: 5-(1-methoxypropan-2-yl)isolongifol-5-ene def: "An isolongifolane sesquiterpenoid that has formula C19H32O." [] synonym: "(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(1-methoxyprop-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "COCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OATGSVTXJNCBBR-YYVQVQHNBL" RELATED InChIKey [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 ! isolongifolane sesquiterpenoid [Term] id: CHEBI:48336 name: (2R,4S)-ketoconazole alt_id: CHEBI:106514 alt_id: CHEBI:263353 alt_id: CHEBI:471697 alt_id: CHEBI:521130 synonym: "1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-OZXSUGGEBE" RELATED InChIKey [ChEBI:] xref: Beilstein:4241048 "Beilstein Registry Number" is_a: CHEBI:47519 ! cis-ketoconazole relationship: is_enantiomer_of CHEBI:47518 ! (2S,4R)-ketoconazole [Term] id: CHEBI:48337 name: pyrrolopyrazine synonym: "pyrrolopyrazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48338 name: pyrazinoisoquinoline synonym: "pyrazinoisoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48339 name: ketoconazole alt_id: CHEBI:355904 def: "A dioxolane that has formula C26H28Cl2N4O4." [] synonym: "1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:634785 "Beilstein Registry Number" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:25698 ! ether is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:39430 ! dioxolane is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46917 ! N-carbonylpiperazine [Term] id: CHEBI:48340 name: glycidyl 2,2-dinitropropyl formal synonym: "2-{[(2,2-dinitropropoxy)methoxy]methyl}oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12N2O7" RELATED FORMULA [ChEBI:] synonym: "CC(COCOCC1CO1)(N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "glycidyldinitropropylformal" RELATED [ChEBI:] synonym: "InChI=1/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHJWYDVYYCEXDY-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Patent:US2007056663 "Patent" relationship: has_functional_parent CHEBI:48397 ! methanediol relationship: has_parent_hydride CHEBI:27561 ! oxirane relationship: has_part CHEBI:24366 ! glycidyl group [Term] id: CHEBI:48341 name: dimethoxymethane alt_id: CHEBI:116908 def: "A diether that has formula C3H8O2." [] synonym: "2,4-dioxapentane" RELATED [ChemIDplus:] synonym: "anesthenyl" RELATED [ChemIDplus:] synonym: "bis(methoxy)methane" RELATED [ChemIDplus:] synonym: "bis(methyloxy)methane" RELATED [ChEBI:] synonym: "C3H8O2" RELATED FORMULA [ChEBI:] synonym: "COCOC" RELATED SMILES [ChEBI:] synonym: "dimethoxymethane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl formal" RELATED [ChemIDplus:] synonym: "formal" RELATED [ChemIDplus:] synonym: "formaldehyde dimethyl acetal" RELATED [ChemIDplus:] synonym: "InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NKDDWNXOKDWJAK-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "methoxymethyl methyl ether" RELATED [ChemIDplus:] synonym: "methylal" RELATED [ChemIDplus:] synonym: "methylene dimethyl ether" RELATED [ChemIDplus:] synonym: "methylene glycol dimethylether" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1697025 "Beilstein Registry Number" xref: ChemIDplus:109-87-5 "CAS Registry Number" xref: Gmelin:100776 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-87-5 "CAS Registry Number" xref: Patent:US2663742 "Patent" xref: Patent:US2691684 "Patent" is_a: CHEBI:46786 ! diether relationship: has_functional_parent CHEBI:48397 ! methanediol [Term] id: CHEBI:48342 name: trans-ketoconazole synonym: "1-acetyl-4-(4-{[rel-(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] xref: Beilstein:10742023 "Beilstein Registry Number" xref: Beilstein:4303080 "Beilstein Registry Number" is_a: CHEBI:48339 ! ketoconazole [Term] id: CHEBI:48343 name: disulfide def: "Compounds of structure RSSR'." [] synonym: "disulfides" RELATED [ChEBI:] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:48344 name: (2R,4R)-ketoconazole alt_id: CHEBI:256650 def: "A trans-ketoconazole that has formula C26H28Cl2N4O4." [] synonym: "1-acetyl-4-(4-{[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMAYWYJOQHXEEK-BVAGGSTKBR" RELATED InChIKey [ChEBI:] xref: Beilstein:5488106 "Beilstein Registry Number" is_a: CHEBI:48342 ! trans-ketoconazole relationship: is_enantiomer_of CHEBI:47520 ! (2S,4S)-ketoconazole [Term] id: CHEBI:48345 name: pyrazinecarboxylic acid synonym: "pyrazinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38314 ! pyrazines [Term] id: CHEBI:48346 name: pyrazinopyridoindole synonym: "pyrazinopyridoindoles" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:48347 name: triclocarban def: "An urea that has formula C13H9Cl3N2O." [] synonym: "1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea" RELATED [NIST Chemistry WebBook:] synonym: "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,4'-trichloro carbanilide" RELATED [NIST Chemistry WebBook:] synonym: "3,4,4'-trichlorocarbanilide" RELATED [ChemIDplus:] synonym: "3,4,4'-trichlorodiphenylurea" RELATED [ChemIDplus:] synonym: "C13H9Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1" RELATED SMILES [ChEBI:] synonym: "Cutisan" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICUTUKXCWQYESQ-JLGFQASFCL" RELATED InChIKey [ChEBI:] synonym: "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus:] synonym: "Nobacter" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "Solubacter" RELATED BRAND_NAME [ChemIDplus:] synonym: "TCC" RELATED [ChemIDplus:] synonym: "triclocarban" RELATED INN [ChemIDplus:] synonym: "triclocarbanum" RELATED INN [ChemIDplus:] xref: ChemIDplus:101-20-2 "CAS Registry Number" xref: ChemIDplus:2814890 "Beilstein Registry Number" xref: CiteXplore:18048496 "PubMed citation" xref: NIST Chemistry WebBook:101-20-2 "CAS Registry Number" xref: Patent:GB769273 "Patent" xref: Patent:US2818390 "Patent" is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:41320 ! 1,3-diphenylurea relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:48219 ! disinfectant [Term] id: CHEBI:48349 name: carbamoylamino group alt_id: CHEBI:27221 alt_id: CHEBI:48227 synonym: "(aminocarbonyl)amino" RELATED [IUPAC:] synonym: "-NH-CO-NH2" RELATED [ChEBI:] synonym: "carbamoylamino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] synonym: "H2N-CO-NH-" RELATED [IUPAC:] synonym: "urea group" RELATED [ChEBI:] synonym: "ureido" RELATED [IUPAC:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:16199 ! urea relationship: is_tautomer_of CHEBI:48231 ! [amino(hydroxy)methylidene]amino group relationship: is_tautomer_of CHEBI:48350 ! (C-hydroxycarbonimidoyl)amino group [Term] id: CHEBI:48350 name: (C-hydroxycarbonimidoyl)amino group synonym: "(C-hydroxycarbonimidoyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "1-isoureido" RELATED [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] synonym: "HN=C(OH)-NH-" RELATED [IUPAC:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_tautomer_of CHEBI:48231 ! [amino(hydroxy)methylidene]amino group relationship: is_tautomer_of CHEBI:48349 ! carbamoylamino group [Term] id: CHEBI:48351 name: (R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline def: "A 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline that has formula C17H19N." [] synonym: "(1R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2ccccc2[C@H]1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRKVLLLTIHDEF-QGZVFWFLBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:8038100 "Beilstein Registry Number" is_a: CHEBI:15979 ! 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline relationship: is_enantiomer_of CHEBI:48352 ! (S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline [Term] id: CHEBI:48352 name: (S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline def: "A 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline that has formula C17H19N." [] synonym: "(1S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2ccccc2[C@@H]1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRKVLLLTIHDEF-KRWDZBQOBK" RELATED InChIKey [ChEBI:] xref: Beilstein:8038099 "Beilstein Registry Number" is_a: CHEBI:15979 ! 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline relationship: is_enantiomer_of CHEBI:48351 ! (R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline [Term] id: CHEBI:48353 name: serine proteinase inhibitor def: "An exogenous or endogenous compound which inhibits serine endopeptidases." [] synonym: "serine proteinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:48354 name: polar solvent is_a: CHEBI:46787 ! solvent [Term] id: CHEBI:48355 name: non-polar solvent is_a: CHEBI:46787 ! solvent [Term] id: CHEBI:48356 name: protic solvent is_a: CHEBI:39141 ! Bronsted acid is_a: CHEBI:48354 ! polar solvent [Term] id: CHEBI:48357 name: aprotic solvent is_a: CHEBI:46787 ! solvent [Term] id: CHEBI:48358 name: polar aprotic solvent is_a: CHEBI:48354 ! polar solvent is_a: CHEBI:48357 ! aprotic solvent [Term] id: CHEBI:48359 name: protophilic solvent is_a: CHEBI:39142 ! Bronsted base is_a: CHEBI:48354 ! polar solvent [Term] id: CHEBI:48360 name: amphiprotic solvent is_a: CHEBI:48356 ! protic solvent is_a: CHEBI:48359 ! protophilic solvent [Term] id: CHEBI:48361 name: butene synonym: "Buten" RELATED [ChEBI:] synonym: "butene" EXACT IUPAC_NAME [IUPAC:] synonym: "butene" EXACT [ChEBI:] synonym: "Butylen" RELATED [ChEBI:] synonym: "C4H8" RELATED FORMULA [ChEBI:] is_a: CHEBI:32878 ! alkene [Term] id: CHEBI:48362 name: but-1-ene alt_id: CHEBI:290876 def: "A butene that has formula C4H8." [] synonym: "1-butene" RELATED [ChemIDplus:] synonym: "1-butylene" RELATED [ChemIDplus:] synonym: "1-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "alpha-butene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-butylene" RELATED [NIST Chemistry WebBook:] synonym: "but-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "butene-1" RELATED [NIST Chemistry WebBook:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "CCC=C" RELATED SMILES [ChEBI:] synonym: "ethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VXNZUUAINFGPBY-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1098262 "Beilstein Registry Number" xref: ChemIDplus:106-98-9 "CAS Registry Number" xref: Gmelin:25205 "Gmelin Registry Number" xref: NIST Chemistry WebBook:106-98-9 "CAS Registry Number" is_a: CHEBI:48361 ! butene [Term] id: CHEBI:48363 name: but-2-ene def: "A butene that has formula C4H8." [] synonym: "2-Buten" RELATED [ChEBI:] synonym: "2-butene" RELATED [ChemIDplus:] synonym: "[H]C(C)=C([H])C" RELATED SMILES [ChEBI:] synonym: "beta-butene" RELATED [NIST Chemistry WebBook:] synonym: "beta-butylene" RELATED [NIST Chemistry WebBook:] synonym: "but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "butene-2" RELATED [ChemIDplus:] synonym: "butylene-2" RELATED [ChemIDplus:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "CH3CH=CHCH3" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IAQRGUVFOMOMEM-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "pseudobutylene" RELATED [ChemIDplus:] xref: Beilstein:1718755 "Beilstein Registry Number" xref: ChemIDplus:107-01-7 "CAS Registry Number" xref: Gmelin:25196 "Gmelin Registry Number" xref: NIST Chemistry WebBook:107-01-7 "CAS Registry Number" is_a: CHEBI:48361 ! butene [Term] id: CHEBI:48364 name: 3,3,6,6,8a-pentamethyltetrahydro-1,8-dioxa-4a-azanaphthalene def: "An oxazinooxazine that has formula C12H23NO2." [] synonym: "3,3,6,6,8a-pentamethyl-1,8-dioxaquinolizidine" RELATED [ChEBI:] synonym: "3,3,6,6,8a-Pentamethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" RELATED [Patent:] synonym: "3,3,7,7,9a-pentamethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23NO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)COC2(C)OCC(C)(C)CN2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXCGBGUJRISVDD-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Patent:WO2007024836 "Patent" is_a: CHEBI:48401 ! oxazinooxazine [Term] id: CHEBI:48365 name: trans-but-2-ene def: "A but-2-ene that has formula C4H8." [] synonym: "(2E)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-2-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "(E)-but-2-ene" RELATED [ChemIDplus:] synonym: "2-trans-butene" RELATED [ChemIDplus:] synonym: "[H]\\C(C)=C(\\[H])C" RELATED SMILES [ChEBI:] synonym: "beta-trans-butylene" RELATED [ChemIDplus:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=IAQRGUVFOMOMEM-ONEGZZNKBD" RELATED InChIKey [ChEBI:] synonym: "low-boiling butene-2" RELATED [ChemIDplus:] synonym: "trans-1,2-dimethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-butene" RELATED [ChemIDplus:] synonym: "trans-But-2-en" RELATED [ChEBI:] synonym: "trans-butene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1718756 "Beilstein Registry Number" xref: ChemIDplus:624-64-6 "CAS Registry Number" xref: Gmelin:1141 "Gmelin Registry Number" xref: NIST Chemistry WebBook:624-64-6 "CAS Registry Number" is_a: CHEBI:48363 ! but-2-ene [Term] id: CHEBI:48366 name: cis-but-2-ene def: "A but-2-ene that has formula C4H8." [] synonym: "(2Z)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-2-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-but-2-ene" RELATED [ChemIDplus:] synonym: "[H]\\C(C)=C(/[H])C" RELATED SMILES [ChEBI:] synonym: "beta-cis-butylene" RELATED [ChemIDplus:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "cis-1,2-dimethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "cis-2-butene" RELATED [ChemIDplus:] synonym: "cis-But-2-en" RELATED [ChEBI:] synonym: "cis-butene" RELATED [NIST Chemistry WebBook:] synonym: "cis-butylene" RELATED [NIST Chemistry WebBook:] synonym: "high-boiling butene-2" RELATED [ChemIDplus:] synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=IAQRGUVFOMOMEM-ARJAWSKDBO" RELATED InChIKey [ChEBI:] xref: Beilstein:1361341 "Beilstein Registry Number" xref: ChemIDplus:590-18-1 "CAS Registry Number" xref: Gmelin:1140 "Gmelin Registry Number" xref: NIST Chemistry WebBook:590-18-1 "CAS Registry Number" is_a: CHEBI:48363 ! but-2-ene [Term] id: CHEBI:48367 name: hydrobromide is_a: CHEBI:48369 ! organic bromide salt [Term] id: CHEBI:48369 name: organic bromide salt synonym: "organic bromide salts" RELATED [ChEBI:] is_a: CHEBI:22925 ! bromide salt is_a: CHEBI:51069 ! organic halide salt [Term] id: CHEBI:48370 name: 8a-butyl-3,3,6,6-tetramethyltetrahydro-1,8-dioxa-4a-azanaphthalene def: "An oxazinooxazine that has formula C15H29NO2." [] synonym: "8a-butyl-3,3,6,6-tetramethyl-1,8-dioxa-quinolizidine" RELATED [ChEBI:] synonym: "8a-Butyl-3,3,6,6-tetramethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" RELATED [Patent:] synonym: "9a-butyl-3,3,7,7-tetramethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H29NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC12OCC(C)(C)CN1CC(C)(C)CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NAIHRQMSYNTWEI-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Patent:WO2007024836 "Patent" is_a: CHEBI:48401 ! oxazinooxazine [Term] id: CHEBI:48371 name: anthracen-2-yl group synonym: "2-anthryl" RELATED [IUPAC:] synonym: "anthracen-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:35298 ! anthracene [Term] id: CHEBI:48372 name: anilinyl def: "An organic radical that has formula C6H6N." [] synonym: "[NH]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "anilino" RELATED [IUPAC:] synonym: "anilino radical" RELATED [NIST Chemistry WebBook:] synonym: "anilinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenaminyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMPSHPWCOOUJH-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "phenylamino" RELATED [IUPAC:] xref: Beilstein:1927175 "Beilstein Registry Number" xref: ChemIDplus:2348-49-4 "CAS Registry Number" xref: Gmelin:82394 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2348-49-4 "CAS Registry Number" is_a: CHEBI:36872 ! organic radical relationship: has_functional_parent CHEBI:17296 ! aniline [Term] id: CHEBI:48373 name: amidyl group alt_id: CHEBI:29346 alt_id: CHEBI:48221 synonym: "(-)NH-" RELATED [IUPAC:] synonym: "-NH(-)" RELATED [IUPAC:] synonym: "amidyl" RELATED [IUPAC:] synonym: "azanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:46882 ! amino group [Term] id: CHEBI:48374 name: acetamido group alt_id: CHEBI:47971 alt_id: CHEBI:48072 synonym: "-NH-CO-CH3" RELATED [IUPAC:] synonym: "acetamido" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylamino" RELATED [IUPAC:] synonym: "AcNH-" RELATED [ChEBI:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] synonym: "CH3-CO-NH-" RELATED [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:27856 ! acetamide [Term] id: CHEBI:48375 name: methaneimidamido group synonym: "(iminomethyl)amino" RELATED [IUPAC:] synonym: "CH3N2" RELATED FORMULA [ChEBI:] synonym: "formimidoylamino" RELATED [IUPAC:] synonym: "HN=CH-NH-" RELATED [IUPAC:] synonym: "methaneimidamido" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:38477 ! formamidine [Term] id: CHEBI:48376 name: carbamimidic acid def: "An isourea that has formula CH4N2O." [] synonym: "carbamimic acid" RELATED [ChemIDplus:] synonym: "carbamimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonamidimidic acid" RELATED [IUPAC:] synonym: "CH4N2O" RELATED FORMULA [ChEBI:] synonym: "H2N-C(=NH)-OH" RELATED [IUPAC:] synonym: "H2N-C(OH)=NH" RELATED [IUPAC:] synonym: "HO-C(=NH)-NH2" RELATED [IUPAC:] synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2,4H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSQUKJJJFZCRTK-VAGMHOQLCW" RELATED InChIKey [ChEBI:] synonym: "Isoharnstoff" RELATED [ChEBI:] synonym: "isourea" RELATED [ChemIDplus:] synonym: "NC(O)=N" RELATED SMILES [ChEBI:] synonym: "pseudourea" RELATED [ChemIDplus:] xref: Beilstein:773698 "Beilstein Registry Number" xref: ChemIDplus:4744-36-9 "CAS Registry Number" is_a: CHEBI:48379 ! isourea relationship: is_tautomer_of CHEBI:16199 ! urea [Term] id: CHEBI:48377 name: imidic acid def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing =O by =NR; thus tautomers of amides. In organic chemistry an unspecified imidic acid is generally a carboximidic acid, RC(=NR)(OH)." [] synonym: "imidic acid" EXACT [ChEBI:] synonym: "imidic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "imidic acids" RELATED [ChEBI:] synonym: "imino acids" RELATED [IUPAC:] is_a: CHEBI:33241 ! oxoacid derivative is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:48378 name: carboximidic acid synonym: "carboximidic acid" EXACT [ChEBI:] synonym: "carboximidic acids" RELATED [ChEBI:] synonym: "carboximidic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:48377 ! imidic acid [Term] id: CHEBI:48379 name: isourea is_a: CHEBI:48378 ! carboximidic acid [Term] id: CHEBI:48380 name: 3-O-ethylentacapone synonym: "(2E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N3O5" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc(cc(c1O)[N+]([O-])=O)\\C=C(/C#N)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=FGJZUPPLPIHQSE-KPKJPENVBZ" RELATED InChIKey [ChEBI:] synonym: "N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide" RELATED [Patent:] xref: Patent:WO2005063693 "Patent" relationship: has_functional_parent CHEBI:4798 ! entacapone relationship: has_functional_parent CHEBI:48385 ! 5-nitrovanillin [Term] id: CHEBI:48381 name: 3-O-methylentacapone synonym: "(2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H17N3O5" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)C(=O)C(\\C#N)=C\\c1cc(OC)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=MAZRYCCTAIVEQP-IZZDOVSWBD" RELATED InChIKey [ChEBI:] synonym: "N,N-diethyl-2-cyano-3-(-3-methoxy-4-hydroxy-5-nitrophenyl)acrylamide" RELATED [Patent:] xref: Patent:WO2005063693 "Patent" relationship: has_functional_parent CHEBI:4798 ! entacapone relationship: has_functional_parent CHEBI:48385 ! 5-nitrovanillin [Term] id: CHEBI:48382 name: imidazopyridazine synonym: "imidazopyridazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48383 name: pyrazolopyridazine synonym: "pyrazolopyridazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48384 name: triazolopyridazine synonym: "triazolopyridazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48385 name: 5-nitrovanillin synonym: "3-methoxy-4-hydroxy-5-nitrobenzaldehyde" RELATED [Patent:] synonym: "4-hydroxy-3-methoxy-5-nitro-benzaldehyde" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-methoxy-5-nitrobenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHYRTJBFMZHCY-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1973746 "Beilstein Registry Number" xref: ChemIDplus:6635-20-7 "CAS Registry Number" xref: Patent:WO2005063693 "Patent" relationship: has_functional_parent CHEBI:18346 ! vanillin [Term] id: CHEBI:48386 name: N,N-diethylcyanoacetamide def: "A nitrile that has formula C7H12N2O." [] synonym: "2-cyano-N,N-diethylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12N2O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)C(=O)CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYSHIRFTLKZVIH-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N,N-diethylaminocyanoacetamide" RELATED [Patent:] xref: Patent:WO2005063693 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:48388 name: cyclopenta[l]phenanthrene def: "An ortho-fused polycyclic arene that has formula C17H12." [] synonym: "2H-cyclopenta[l]phenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H12" RELATED FORMULA [ChEBI:] synonym: "C1C=c2c3ccccc3c3ccccc3c2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZFTXMNGGSHPNU-UHFFFAOYAK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:48390 name: cinacalcet def: "A secondary amine that has formula C22H22F3N." [] synonym: "(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine" RELATED [Patent:] synonym: "C22H22F3N" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "cinacalcet" RELATED INN [ChemIDplus:] synonym: "CNC" RELATED [Patent:] synonym: "InChI=1/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDHAWDNDOKGFTD-MRXNPFEDBJ" RELATED InChIKey [ChEBI:] synonym: "Mimpara" RELATED BRAND_NAME [DrugBank:] synonym: "N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine" RELATED [ChemIDplus:] synonym: "N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Sensipar" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:226256-56-0 "CAS Registry Number" xref: DrugBank:DB01012 "DrugBank" xref: KEGG DRUG:D03504 "KEGG DRUG" xref: Patent:US2007060645 "Patent" is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:48525 ! calcimimetic [Term] id: CHEBI:48391 name: cinacalcet hydrochloride synonym: "C22H22F3N.HCl" RELATED FORMULA [ChEBI:] synonym: "C22H23ClF3N" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "CNC-HCl" RELATED [Patent:] synonym: "InChI=1/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QANQWUQOEJZMLL-PKLMIRHRBW" RELATED InChIKey [ChEBI:] synonym: "Mimpara" RELATED [ChEBI:] synonym: "N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Sensipar" RELATED [KEGG DRUG:] synonym: "SENSIPAR(TM)" RELATED BRAND_NAME [Patent:] xref: Beilstein:10219584 "Beilstein Registry Number" xref: ChemIDplus:364782-34-3 "CAS Registry Number" xref: KEGG DRUG:D03505 "KEGG DRUG" xref: Patent:364782-34-3 "CAS Registry Number" xref: Patent:US2007060645 "Patent" relationship: has_functional_parent CHEBI:48390 ! cinacalcet [Term] id: CHEBI:48392 name: cinacalcet carbamate def: "A carbamate ester that has formula C23H22F3NO2." [] synonym: "3-(3-(trifluoromethyl)phenyl)propyl(R)-1(naphthalem-1-yl)ethyl carbamate" RELATED [Patent:] synonym: "3-[3-(trifluoromethyl)phenyl]propyl [(1R)-1-(1-naphthyl)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H22F3NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWUNPFVHATZKFE-COYVLJPMDC" RELATED InChIKey [ChEBI:] xref: Patent:US2007060645 "Patent" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:48390 ! cinacalcet relationship: has_functional_parent CHEBI:48528 ! 3-[3-(trifluoromethyl)phenyl]propan-1-ol [Term] id: CHEBI:483924 name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide alt_id: CHEBI:44559 is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:46940 ! indanes is_a: CHEBI:48881 ! thiazolidinecarboxamide [Term] id: CHEBI:48393 name: pyridazinodiazepine synonym: "pyridazinodiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48394 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile is_a: CHEBI:18379 ! nitrile is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:48395 name: furodioxole synonym: "furodioxoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:48396 name: 7(1)-hydroxychlorophyllide a def: "A chlorophyllide that has formula C35H34MgN4O6." [] synonym: "[3-{(3S,4S,21R)-9-ethenyl-14-ethyl-13-(hydroxymethyl)-4,8,18-trimethyl-21-[(methyloxy)carbonyl]-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)}propanoato(2-)]magnesium" RELATED [IUPAC:] synonym: "C35H34MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CO)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C([C@@H](CCC(O)=O)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1/fC35H34N4O6.Mg/h41H;/q-2;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=QCWXXDQFRHDXNM-UTNYGHHNDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:38206 ! chlorophyllide relationship: has_functional_parent CHEBI:16900 ! chlorophyllide a relationship: is_conjugate_acid_of CHEBI:58741 ! 7(1)-hydroxychlorophyllide a(2-) [Term] id: CHEBI:48397 name: methanediol def: "A member of the methanediols that has formula CH4O2." [] synonym: "CH4O2" RELATED FORMULA [ChemIDplus:] synonym: "formaldehyde hydrate" RELATED [ChEBI:] synonym: "InChI=1/CH4O2/c2-1-3/h2-3H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CKFGINPQOCXMAZ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Methandiol" RELATED [ChEBI:] synonym: "methanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylene glycol" RELATED [ChemIDplus:] synonym: "OCO" RELATED SMILES [ChEBI:] xref: Beilstein:1730798 "Beilstein Registry Number" xref: ChemIDplus:463-57-0 "CAS Registry Number" xref: NIST Chemistry WebBook:463-57-0 "CAS Registry Number" is_a: CHEBI:25222 ! methanediols [Term] id: CHEBI:48398 name: pyropheophorbide a alt_id: CHEBI:584153 def: "A pheophorbide that has formula C33H34N4O3." [] synonym: "(3S-trans)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "C33H34N4O3" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1/f/h39H" RELATED InChI [ChEBI:] synonym: "InChIKey=IEGUQQKIFBYXLG-NHEATOKDDI" RELATED InChIKey [ChEBI:] xref: Beilstein:73087 "Beilstein Registry Number" xref: ChemIDplus:24533-72-0 "CAS Registry Number" xref: Gmelin:1936667 "Gmelin Registry Number" is_a: CHEBI:38254 ! pheophorbide relationship: is_conjugate_acid_of CHEBI:58742 ! pyropheophorbide a anion [Term] id: CHEBI:48399 name: 13(2)-carboxypyropheophorbide a def: "A pheophorbide that has formula C34H34N4O5." [] synonym: "(3S,4S,21R)-3-(2-carboxyethyl)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-21-carboxylic acid" RELATED [IUPAC:] synonym: "C34H34N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(O)=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1/f/h39,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSGTVFFMFUJNOZ-YOLPYBNCDT" RELATED InChIKey [ChEBI:] xref: Beilstein:10051785 "Beilstein Registry Number" is_a: CHEBI:38254 ! pheophorbide relationship: is_conjugate_acid_of CHEBI:58743 ! 13(2)-carboxypyropheophorbide a(2-) [Term] id: CHEBI:48400 name: 3-(3,4-dihydroxyphenyl)propanoic acid alt_id: CHEBI:323903 def: "A monocarboxylic acid that has formula C9H10O4." [] synonym: "3,4-dihydroxybenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxyhydrocinnamic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxyphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "dihydrocaffeic acid" RELATED [ChemIDplus:] synonym: "hydrocaffeic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZAUWHJDUNRCTF-XWKXFZRBCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1078-61-1 "CAS Registry Number" xref: ChemIDplus:2213449 "Beilstein Registry Number" xref: Gmelin:482169 "Gmelin Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:28631 ! 3-phenylpropionic acid relationship: is_conjugate_acid_of CHEBI:58744 ! 3-(3,4-dihydroxyphenyl)propanoate [Term] id: CHEBI:48401 name: oxazinooxazine synonym: "oxazinooxazine" EXACT [ChEBI:] synonym: "oxazinooxazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:48402 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid def: "A UDP-sugar that has formula C19H28N4O18P2." [] synonym: "C19H28N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1/f/h20-22,30,33,35H" RELATED InChI [ChEBI:] synonym: "InChIKey=GZLIMKLKXDFTJR-KQOMRQQDDP" RELATED InChIKey [ChEBI:] synonym: "UDP-alpha-D-GlcNAc3NAcA" RELATED [JCBN:] synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17297 ! UDP-sugar relationship: has_functional_parent CHEBI:17200 ! UDP-alpha-D-glucuronic acid relationship: is_conjugate_acid_of CHEBI:58745 ! UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate [Term] id: CHEBI:48403 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid def: "A UDP-sugar that has formula C19H28N4O18P2." [] synonym: "C19H28N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1/f/h20-22,30,33,35H" RELATED InChI [ChEBI:] synonym: "InChIKey=GZLIMKLKXDFTJR-QDDMOYFLDJ" RELATED InChIKey [ChEBI:] synonym: "UDP-alpha-D-ManNAc3NAcA" RELATED [IUPAC:] synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-mannopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17297 ! UDP-sugar relationship: has_functional_parent CHEBI:48404 ! UDP-alpha-D-mannuronic acid relationship: is_conjugate_acid_of CHEBI:58746 ! UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate [Term] id: CHEBI:48404 name: UDP-alpha-D-mannuronic acid synonym: "InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10+,11+,12-,14-/m1/s1/f/h16,24,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDYANYHVCAPMJV-MHBSIDDDDF" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:17297 ! UDP-sugar [Term] id: CHEBI:48405 name: 1D-myo-inositol 1,2,3,5,6-pentakisphosphate alt_id: CHEBI:47139 alt_id: CHEBI:48348 def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." [] synonym: "(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" RELATED [IUPAC:] synonym: "1D-myo-inositol 1,2,3,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H17O21P5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-IEGHEWASDQ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10136262 "Beilstein Registry Number" xref: Beilstein:7742492 "Beilstein Registry Number" xref: PDBeChem:5IP "PDBeChem" is_a: CHEBI:25447 ! myo-inositol pentakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_acid_of CHEBI:58747 ! 1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-) [Term] id: CHEBI:48406 name: catechol O-methyltransferase inhibitor synonym: "catechol O-methyltransferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:48407 name: antiparkinson drug def: "A drug used in the treatment of Parkinson's disease." [] synonym: "antiparkinson agent" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:48408 name: ethyl vanillin alt_id: CHEBI:31579 alt_id: CHEBI:48389 alt_id: CHEBI:607685 synonym: "2-Ethoxy-4-formylphenol" RELATED [ChemIDplus:] synonym: "3-ethoxy-4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ethoxyprotocatechualdehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)c1ccc(O)c(OCC)c1" RELATED SMILES [ChEBI:] synonym: "bourbonal" RELATED [ChemIDplus:] synonym: "C9H10O3" RELATED FORMULA [KEGG DRUG:] synonym: "ethyl protal" RELATED [ChemIDplus:] synonym: "Ethyl vanillin" EXACT [KEGG DRUG:] synonym: "InChI=1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBOQJANXLMLOSS-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "vanilal" RELATED [ChemIDplus:] xref: Beilstein:1073761 "Beilstein Registry Number" xref: ChemIDplus:121-32-4 "CAS Registry Number" xref: KEGG DRUG:D01086 "KEGG DRUG" xref: NIST Chemistry WebBook:121-32-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:18346 ! vanillin relationship: has_role CHEBI:35617 ! flavouring agent [Term] id: CHEBI:48409 name: eprosartan methanesulfonate def: "A methanesulfonate salt that has formula C24H28N2O7S2." [] synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonate" RELATED [ChemIDplus:] synonym: "(E)-alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonate" RELATED [ChemIDplus:] synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H24N2O4S.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C24H28N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "eprosartan mesylate" RELATED [ChemIDplus:] synonym: "InChI=1/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;/f/h26,28H;2H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJSLTDBPKHORNY-MERKGWCUDX" RELATED InChIKey [ChEBI:] synonym: "Teveten" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:9889741 "Beilstein Registry Number" xref: ChemIDplus:144143-96-4 "CAS Registry Number" xref: KEGG DRUG:D02082 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:4814 ! eprosartan relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:48410 name: (2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone def: "A sesquiterpenoid that has formula C16H28O3." [] synonym: "(2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-4-hydroxymethyl-2-methoxycyclohexanone" RELATED [Patent:] synonym: "C16H28O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULMJZNJSRRRTLJ-ULVLTVHJBA" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_functional_parent CHEBI:17854 ! cyclohexanone relationship: has_functional_parent CHEBI:48530 ! fumagalone relationship: has_role CHEBI:48422 ! angiogenesis inhibitor [Term] id: CHEBI:48411 name: (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde synonym: "(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1(S)-2(S)-3(S)-2-(1,5-Dimethyl-hex-1-enyl)-3-methoxy-4-oxocyclohexanecarbaldehyde" RELATED [Patent:] synonym: "[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "C16H26O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVCJIYXUPZKLBY-ULVLTVHJBJ" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:17854 ! cyclohexanone relationship: has_functional_parent CHEBI:48530 ! fumagalone relationship: has_role CHEBI:48422 ! angiogenesis inhibitor [Term] id: CHEBI:48412 name: (2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone synonym: "(2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoroacetyl)-cyclohexanone" RELATED [Patent:] synonym: "C17H25F3O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUKXQNBCKOXHTO-HRYNPVEIBT" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:48530 ! fumagalone relationship: has_role CHEBI:48422 ! angiogenesis inhibitor [Term] id: CHEBI:48413 name: (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone synonym: "(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-4-acetyl-3-(1,5-dimethyl-hex-1-enyl)-2-methoxycyclohexanone" RELATED [Patent:] synonym: "C17H28O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPVUPRFPDITERC-XKOQRQEVBR" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:48530 ! fumagalone relationship: has_role CHEBI:48422 ! angiogenesis inhibitor [Term] id: CHEBI:48414 name: (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate synonym: "(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1(R)-2(S)-3(S)-4(S)-3-(4-methoxy-phenyl)-acrylic acid 3-(1,5-dimethyl- hex-1-enyl)-4- formyl-2-methoxy-cyclohexyl ester" RELATED [Patent:] synonym: "[H]C(=O)[C@H]1CC[C@@H](OC(=O)\\C=C\\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "C26H36O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZXWJOQUYPNRPF-JUVJZELABS" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:48411 ! (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde relationship: has_functional_parent CHEBI:48530 ! fumagalone relationship: has_functional_parent CHEBI:48541 ! 4-methoxycinnamic acid relationship: has_role CHEBI:48422 ! angiogenesis inhibitor [Term] id: CHEBI:48415 name: (2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone synonym: "(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-3-(1,5-Dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1- trifluoromethyl-ethyl)-cyclohexanone" RELATED [Patent:] synonym: "C18H26F6O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\\C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEAITYAVTPYWHR-HRYNPVEIBX" RELATED InChIKey [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:48530 ! fumagalone relationship: has_role CHEBI:48422 ! angiogenesis inhibitor [Term] id: CHEBI:484150 name: 5-\{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine alt_id: CHEBI:40309 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:48416 name: olmesartan alt_id: CHEBI:521145 def: "A biphenylyltetrazole that has formula C24H26N6O3." [] synonym: "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid" RELATED [IUPAC:] synonym: "4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid" RELATED [IUPHAR:] synonym: "C24H26N6O3" RELATED FORMULA [ChEBI:] synonym: "CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)/f/h26,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=VTRAEEWXHOVJFV-NEQLIHFBCB" RELATED InChIKey [ChEBI:] synonym: "olmesartan" EXACT [IUPHAR:] xref: Beilstein:7502669 "Beilstein Registry Number" xref: ChemIDplus:144689-24-7 "CAS Registry Number" xref: DrugBank:DB00275 "DrugBank" is_a: CHEBI:48420 ! biphenylyltetrazole [Term] id: CHEBI:48417 name: isolongifolane def: "A sesquiterpene that has formula C15H26." [] synonym: "(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCCC2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3/t11-,12?,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMRWHLXCRJQBMQ-BQELKBSMBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2428106 "Beilstein Registry Number" is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:48418 name: isolongifolane sesquiterpenoid synonym: "isolongifolane sesquiterpenoid" EXACT [ChEBI:] synonym: "isolongifolane sesquiterpenoids" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:48417 ! isolongifolane [Term] id: CHEBI:48419 name: 5-biphenyl-2-yl-1H-tetrazole def: "A biphenylyltetrazole that has formula C13H10N4." [] synonym: "5-[1,1'-biphenyl]-2-yl-1H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HLAYLOOJBAJIRU-YHMJCDSICN" RELATED InChIKey [ChEBI:] xref: Beilstein:6598349 "Beilstein Registry Number" is_a: CHEBI:48420 ! biphenylyltetrazole [Term] id: CHEBI:48420 name: biphenylyltetrazole is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:35689 ! tetrazoles [Term] id: CHEBI:48422 name: angiogenesis inhibitor is_a: CHEBI:23888 ! drug [Term] id: CHEBI:48423 name: 3-hydroxy-L-aspartic acid def: "An aspartic acid derivative that has formula C4H7NO5." [] synonym: "(2S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-PRHPYAMUDS" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5251988 "Beilstein Registry Number" is_a: CHEBI:22661 ! aspartic acid derivative relationship: has_functional_parent CHEBI:17053 ! L-aspartic acid [Term] id: CHEBI:48424 name: 3-hydroxy-L-aspartate(2-) synonym: "(2S)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1/fC4H5NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-MDWSTSSYDI" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:29993 ! L-aspartate(2-) [Term] id: CHEBI:48425 name: topical anaesthetic is_a: CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:48426 name: 1,2-dioxane def: "A dioxane that has formula C4H8O2." [] synonym: "1,2-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CCOOC1" RELATED SMILES [ChEBI:] synonym: "C4H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8O2/c1-2-4-6-5-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIXUJRCCNNHWFI-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "o-dioxane" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-o-dioxin" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:5703-46-8 "CAS Registry Number" xref: NIST Chemistry WebBook:5703-46-8 "CAS Registry Number" is_a: CHEBI:46923 ! dioxane [Term] id: CHEBI:48427 name: N-formimidoyl-L-aspartic acid alt_id: CHEBI:21703 alt_id: CHEBI:7273 def: "A N-formimino-amino acid that has formula C5H8N2O4." [] synonym: "(2S)-2-(methanimidamido)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=N)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1/f/h6-8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XTPIFIMCFHNJOH-KRTIYMQXDW" RELATED InChIKey [ChEBI:] synonym: "N-Formimidoyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-formimidoyl-L-aspartic acid" EXACT [UniProt:] synonym: "N-Formimino-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-methanimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1708868 "Beilstein Registry Number" xref: KEGG COMPOUND:C03409 "KEGG COMPOUND" is_a: CHEBI:21706 ! N-formimino-amino acid is_a: CHEBI:22661 ! aspartic acid derivative relationship: has_functional_parent CHEBI:17053 ! L-aspartic acid relationship: is_conjugate_acid_of CHEBI:18387 ! N-formimidoyl-L-aspartate(2-) relationship: is_conjugate_acid_of CHEBI:58748 ! N-iminiumylmethyl-L-aspartate [Term] id: CHEBI:48429 name: N-formyl-L-aspartic acid alt_id: CHEBI:21709 alt_id: CHEBI:7277 def: "A N-formyl amino acid that has formula C5H7NO5." [] synonym: "(2S)-2-(formylamino)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1/f/h6,8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MQUUQXIFCBBFDP-XRONRTMXDP" RELATED InChIKey [ChEBI:] synonym: "N-Formyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-formyl-L-aspartic acid" EXACT [UniProt:] synonym: "N-formyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1725498 "Beilstein Registry Number" xref: ChemIDplus:19427-28-2 "CAS Registry Number" xref: KEGG COMPOUND:19427-28-2 "CAS Registry Number" xref: KEGG COMPOUND:C01044 "KEGG COMPOUND" is_a: CHEBI:22661 ! aspartic acid derivative is_a: CHEBI:50759 ! N-formyl amino acid relationship: has_functional_parent CHEBI:17053 ! L-aspartic acid relationship: is_conjugate_acid_of CHEBI:16923 ! N-formyl-L-aspartate(2-) [Term] id: CHEBI:48430 name: 4-methyl-2-oxopentanoic acid alt_id: CHEBI:1891 alt_id: CHEBI:386362 alt_id: CHEBI:41619 def: "A 2-oxo monocarboxylic acid that has formula C6H10O3." [] synonym: "2-OXO-4-METHYLPENTANOIC ACID" RELATED [PDBeChem:] synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "4-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-2-oxovaleric acid" RELATED [ChemIDplus:] synonym: "alpha-ketoisocaproic acid" RELATED [ChemIDplus:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKAJNAXTPSGJCU-FZOZFQFYCL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:816-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C00233 "KEGG COMPOUND" xref: PDBeChem:COI "PDBeChem" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:33033 ! 2-oxopentanoic acid relationship: is_conjugate_acid_of CHEBI:17865 ! 4-methyl-2-oxopentanoate [Term] id: CHEBI:48431 name: formimidic acid def: "A carboximidic acid that has formula CH3NO." [] synonym: "[H]C(O)=N" RELATED SMILES [ChEBI:] synonym: "CH3NO" RELATED FORMULA [ChEBI:] synonym: "imidoformic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHNUHDYFZUAESO-IBIRENAJCE" RELATED InChIKey [ChEBI:] xref: Beilstein:1918433 "Beilstein Registry Number" is_a: CHEBI:48378 ! carboximidic acid relationship: has_functional_parent CHEBI:30751 ! formic acid relationship: is_tautomer_of CHEBI:16397 ! formamide [Term] id: CHEBI:48432 name: angiotensin II synonym: "1-8-angiotensin I" RELATED [ChemIDplus:] synonym: "ang II" RELATED [IUPHAR:] synonym: "angiotensina II" RELATED INN [ChemIDplus:] synonym: "angiotensinum II" RELATED INN [ChemIDplus:] xref: ChemIDplus:11128-99-7 "CAS Registry Number" is_a: CHEBI:48433 ! angiotensin relationship: has_role CHEBI:50514 ! vasoconstrictor agent [Term] id: CHEBI:48433 name: angiotensin is_a: CHEBI:25905 ! peptide hormone [Term] id: CHEBI:48434 name: Val(5)-angiotensin II def: "An angiotensin II that has formula C49H69N13O12." [] synonym: "Asp-Arg-Val-Tyr-Val-His-Pro-Phe" RELATED [JCBN:] synonym: "bovine angiotensin II" RELATED [ChEBI:] synonym: "C49H69N13O12" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1/f/h51,54-61,64,73H,52H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLPUTBDZNNXHCO-DYSRHIGODM" RELATED InChIKey [ChEBI:] synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-valyl-L-histidyl-L-prolyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8184975 "Beilstein Registry Number" is_a: CHEBI:48432 ! angiotensin II [Term] id: CHEBI:48435 name: triazolopyrimidines is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48436 name: thiophenecarboxylic acid synonym: "thiophenecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26961 ! thiophenes [Term] id: CHEBI:48437 name: cyclopentapyrimidine synonym: "cyclopentapyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48438 name: pyrimidinecarboxamide synonym: "pyrimidinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48439 name: stiboryl group synonym: "antimonyl" RELATED [IUPAC:] synonym: "OSb" RELATED FORMULA [ChEBI:] synonym: "oxidostiboranetriyl" RELATED [IUPAC:] synonym: "stiboryl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:30294 ! antimonic acid [Term] id: CHEBI:48440 name: arsonato group synonym: "((-)O)2As(O)-" RELATED [IUPAC:] synonym: "arsonato" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:48597 ! arsenate(2-) [Term] id: CHEBI:48441 name: pyrimidine 2',3'-dideoxyribonucleoside synonym: "pyrimidine 2',3'-dideoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:26440 ! pyrimidine nucleoside is_a: CHEBI:47945 ! 2',3'-dideoxyribonucleoside [Term] id: CHEBI:48442 name: purine 2',3'-dideoxyribonucleoside synonym: "purine 2',3'-dideoxyribonucleosides" RELATED [ChEBI:] is_a: CHEBI:26394 ! purine nucleoside is_a: CHEBI:47945 ! 2',3'-dideoxyribonucleoside [Term] id: CHEBI:48443 name: pyrimidinium salt synonym: "pyrimidinium salts" RELATED [ChEBI:] is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48444 name: hexynoic acid synonym: "hexynoic acids" RELATED [ChEBI:] is_a: CHEBI:25380 ! acetylenic fatty acid [Term] id: CHEBI:48445 name: N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide def: "A methoxynaphthalene that has formula C17H21NO3." [] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPRAZQZDVDTHU-GPQMBLKYCO" RELATED InChIKey [ChEBI:] synonym: "N-[3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1873140 "Patent" is_a: CHEBI:48851 ! methoxynaphthalene relationship: has_functional_parent CHEBI:45422 ! propionamide [Term] id: CHEBI:48446 name: N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide def: "A N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide that has formula C17H21NO3." [] synonym: "[H][C@@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPRAZQZDVDTHU-XCXMHTFKDJ" RELATED InChIKey [ChEBI:] synonym: "N-[(2S)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[(2S)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1873140 "Patent" is_a: CHEBI:48445 ! N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide relationship: is_enantiomer_of CHEBI:48447 ! N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide [Term] id: CHEBI:48447 name: N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide def: "A N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide that has formula C17H21NO3." [] synonym: "[H][C@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPRAZQZDVDTHU-WYGZFEBSDH" RELATED InChIKey [ChEBI:] synonym: "N-[(2R)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[(2R)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1873140 "Patent" is_a: CHEBI:48445 ! N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide relationship: is_enantiomer_of CHEBI:48446 ! N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide [Term] id: CHEBI:48448 name: 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide def: "A methoxynaphthalene that has formula C16H18FNO3." [] synonym: "2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "2-fluoro-N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=UABQHOOBSITMAZ-GPQMBLKYCT" RELATED InChIKey [ChEBI:] synonym: "N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] xref: Patent:EP1873139 "Patent" is_a: CHEBI:48849 ! 2-fluoroacetamides is_a: CHEBI:48851 ! methoxynaphthalene [Term] id: CHEBI:48450 name: 2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide def: "A 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide that has formula C16H18FNO3." [] synonym: "2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "[H][C@@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=UABQHOOBSITMAZ-MUSVCJDDDV" RELATED InChIKey [ChEBI:] synonym: "N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] xref: Patent:EP1873139 "Patent" is_a: CHEBI:48448 ! 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide relationship: is_enantiomer_of CHEBI:48453 ! 2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide [Term] id: CHEBI:48451 name: pyrimidinecarboxylate ester synonym: "pyrimidinecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48452 name: pyrroloquinoline semiquinone def: "A semiquinone that has formula C14H7N2O8." [] synonym: "(2,7,9-tricarboxy-5-hydroxy-1H-pyrrolo[2,3-f]quinolin-4-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4-one-5-ol" RELATED [ChemIDplus:] synonym: "2,7,9-tricarboxypyrrolo(2,3-f)quinoline-4-ol-5-one" RELATED [ChemIDplus:] synonym: "[O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C14H7N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H7N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,18H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKRODJWIGYCXIB-GYZVNBTLCF" RELATED InChIKey [ChEBI:] synonym: "PQQH" RELATED [ChemIDplus:] synonym: "pyrrolo-quinoline semiquinone" RELATED [ChemIDplus:] xref: ChemIDplus:84371-05-1 "CAS Registry Number" is_a: CHEBI:15817 ! semiquinone is_a: CHEBI:26461 ! pyrroloquinoline cofactor is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:48453 name: 2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide def: "A 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide that has formula C16H18FNO3." [] synonym: "2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "[H][C@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=UABQHOOBSITMAZ-XNPWSKJTDQ" RELATED InChIKey [ChEBI:] synonym: "N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] xref: Patent:EP1873139 "Patent" is_a: CHEBI:48448 ! 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide relationship: is_enantiomer_of CHEBI:48450 ! 2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide [Term] id: CHEBI:48454 name: triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C30H28F2O6S2." [] synonym: "C18H15S.C12H14F2O6S" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] synonym: "C30H28F2O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-8H,1-5H2,(H,17,18,19)/q+1;/p-1/fC18H15S.C12H13F2O6S/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAHMOGUQNNDZRT-HNJCWZEXCE" RELATED InChIKey [ChEBI:] synonym: "triphenylsulfonium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 ! organic salt is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_functional_parent CHEBI:48581 ! idramantone relationship: has_part CHEBI:48596 ! triphenylsulfonium [Term] id: CHEBI:48455 name: 2-demethylmenaquinone-8 def: "A 2-demethylmenaquinone that has formula C50H70O2." [] synonym: "(all-E)-2-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H70O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "demethylmenaquinone" RELATED [ChemIDplus:] synonym: "InChI=1/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+" RELATED InChI [ChEBI:] synonym: "InChIKey=GDUBPWSFXUAETN-AENDIINCBC" RELATED InChIKey [ChEBI:] xref: Beilstein:1899159 "Beilstein Registry Number" xref: ChemIDplus:29790-47-4 "CAS Registry Number" is_a: CHEBI:28192 ! 2-demethylmenaquinone [Term] id: CHEBI:48456 name: triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C18H15S.C12H16F2O6S." [] synonym: "C18H15S.C12H16F2O6S" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C30H30F2O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-9,15H,1-5H2,(H,17,18,19)/q+1;/p-1/fC18H15S.C12H15F2O6S/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKWXXVNEIXBTMB-FLYSODQQCY" RELATED InChIKey [ChEBI:] synonym: "triphenylsulfonium 1,1-difluoro-2-[(4-hydroxyadamantan-1-yl)oxy]-2-oxoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 ! organic salt is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_functional_parent CHEBI:48583 ! adamantane-1,4-diol relationship: has_part CHEBI:48596 ! triphenylsulfonium [Term] id: CHEBI:48457 name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate def: "An organic salt that has formula C24H28F2O7S2." [] synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14F2O6S.C12H15OS" RELATED FORMULA [ChEBI:] synonym: "C24H28F2O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-8H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1/fC12H13F2O6S.C12H15OS/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QXKFBIAIPSRQSQ-KAOLUCKUCZ" RELATED InChIKey [ChEBI:] synonym: "O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 ! organic salt is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_functional_parent CHEBI:48581 ! idramantone relationship: has_part CHEBI:48598 ! 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium [Term] id: CHEBI:48458 name: tetrahydrothiophene alt_id: CHEBI:421401 def: "A saturated organic heteromonocyclic parent that has formula C4H8S." [] synonym: "C1CCSC1" RELATED SMILES [ChEBI:] synonym: "C4H8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8S/c1-2-4-5-3-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RAOIDOHSFRTOEL-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "tetramethylene sulfide" RELATED [ChemIDplus:] synonym: "thiacyclopentane" RELATED [ChemIDplus:] synonym: "thiolan" RELATED [NIST Chemistry WebBook:] synonym: "thiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophane" RELATED [ChemIDplus:] xref: Beilstein:102392 "Beilstein Registry Number" xref: ChemIDplus:110-01-0 "CAS Registry Number" xref: NIST Chemistry WebBook:110-01-0 "CAS Registry Number" is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent [Term] id: CHEBI:48459 name: N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine alt_id: CHEBI:493332 def: "A quinoline that has formula C25H16Cl4N2O3." [] synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "C25H16Cl4N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)/f/h31,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=DAFPGIVZPJVMTQ-PINXXQJSCJ" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines relationship: has_functional_parent CHEBI:16449 ! alanine relationship: has_part CHEBI:48625 ! 2,6-dichlorobenzoyl group [Term] id: CHEBI:4846 name: erythromycin estolate def: "An erythromycin derivative that has formula C40H71NO14.C12H26O4S." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H71NO14.C12H26O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "Eriscel" RELATED BRAND_NAME [ChemIDplus:] synonym: "Eritroger" RELATED BRAND_NAME [ChemIDplus:] synonym: "Eromycin" RELATED BRAND_NAME [ChemIDplus:] synonym: "erythromycin 2'-propionate dodecyl sulfate (salt)" RELATED [ChemIDplus:] synonym: "Erythromycin estolate" EXACT [KEGG COMPOUND:] synonym: "Erythromycin estorate" RELATED [KEGG COMPOUND:] synonym: "erythromycin propionate, compound with dodecyl sulfate" RELATED [ChemIDplus:] synonym: "Estomicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ilosone" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1/f/h;13H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMFUEJKWXESNL-JNTOZTFODN" RELATED InChIKey [ChEBI:] synonym: "Lauromicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "lauryl sulfate propionyl erythromycin ester" RELATED [ChemIDplus:] synonym: "Marcoeritrex" RELATED BRAND_NAME [ChemIDplus:] synonym: "monopropionylerythromycin laurylsulfate" RELATED [Patent:] synonym: "Neo-erycinum" RELATED BRAND_NAME [ChemIDplus:] synonym: "PELS" RELATED [ChemIDplus:] synonym: "propionic acid, 2'-ester with erythromycin, dodecyl sulfate" RELATED [ChemIDplus:] synonym: "propionylerythromycin lauryl sulfate" RELATED [ChemIDplus:] synonym: "Roxomicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Stellamicina" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:3897327 "Beilstein Registry Number" xref: ChemIDplus:3521-62-8 "CAS Registry Number" xref: KEGG COMPOUND:3521-62-8 "CAS Registry Number" xref: KEGG COMPOUND:C08031 "KEGG COMPOUND" xref: KEGG DRUG:D00851 "KEGG DRUG" xref: LIPID MAPS:LMPK04000015 "LIPID MAPS instance" xref: Patent:US3000874 "Patent" is_a: CHEBI:38012 ! aminoglycoside sulfate salt is_a: CHEBI:48924 ! erythromycin derivative relationship: has_part CHEBI:48913 ! erythromycin A 2'-propanoate relationship: has_role CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:48460 name: 2-deoxy-beta-D-ribose 1-phosphate def: "A 2-deoxy-D-ribofuranose 1-phosphate that has formula C5H11O7P." [] synonym: "2-deoxy-1-O-phosphono-beta-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-beta-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-RKYSHWLBDQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1285903 "Beilstein Registry Number" is_a: CHEBI:28542 ! 2-deoxy-D-ribofuranose 1-phosphate [Term] id: CHEBI:48461 name: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-\{[(S)-1-mesyl-2-piperidyl]carbonyl}-L-alanine def: "A N-acylpiperidine that has formula C25H25Cl2N3O5S." [] synonym: "(2S)-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-({[(2S)-1-(methylsulfonyl)piperidinyl]carbonyl}amino)propanoic acid" RELATED [Patent:] synonym: "3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-{[(2S)-1-(methanesulfonyl)piperidin-2-yl]carbonyl}-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25Cl2N3O5S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1/f/h29,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITYAUIOZSQYJNF-DXIUPVFXDR" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:22278 ! alanine derivative is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:48462 name: 5-deoxy-alpha-D-ribose 1-phosphate synonym: "5-deoxy-1-O-phosphono-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "5-deoxy-alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXQFKXPJJNBLSU-IUPCCROXDL" RELATED InChIKey [ChEBI:] xref: Beilstein:8320055 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16300 ! alpha-D-ribose 1-phosphate [Term] id: CHEBI:48463 name: N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]alanine def: "A naphthalene that has formula C28H23Cl2NO5." [] synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]propanoic acid" RELATED [Patent:] synonym: "C28H23Cl2NO5" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)/f/h31,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAMJWPBIAKZQIJ-PINXXQJSCA" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)naphthalen-2-yl]alanine" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:25477 ! naphthalenes relationship: has_functional_parent CHEBI:16449 ! alanine relationship: has_part CHEBI:48625 ! 2,6-dichlorobenzoyl group [Term] id: CHEBI:48464 name: glutaredoxin dithiol alt_id: CHEBI:14324 alt_id: CHEBI:8795 is_a: CHEBI:17999 ! protein dithiol is_a: CHEBI:48465 ! glutaredoxin [Term] id: CHEBI:48465 name: glutaredoxin is_a: CHEBI:38560 ! simple protein [Term] id: CHEBI:48466 name: glutaredoxin disulfide alt_id: CHEBI:14325 alt_id: CHEBI:7839 is_a: CHEBI:16249 ! protein disulfide is_a: CHEBI:48465 ! glutaredoxin [Term] id: CHEBI:48467 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid def: "A 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid that has formula C27H46O4." [] synonym: "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZYGDKGRKKBSN-LVESNIIKDX" RELATED InChIKey [ChEBI:] xref: Beilstein:5384169 "Beilstein Registry Number" is_a: CHEBI:16577 ! 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid relationship: is_conjugate_acid_of CHEBI:58750 ! (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate [Term] id: CHEBI:48468 name: pyrimidinedicarboxylic acid synonym: "pyrimidinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48469 name: pyrimidinimine synonym: "pyrimidinimines" RELATED [ChEBI:] is_a: CHEBI:24783 ! imine is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48470 name: amidobenzoic acid synonym: "amidobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:48471 name: sulfamoylbenzoate synonym: "sulfamoylbenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:48472 name: methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate def: "An amino acid ester that has formula C26H18Cl4N2O3." [] synonym: "C26H18Cl4N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=YSLRCHOAMMTVSR-OKPOJWAQCV" RELATED InChIKey [ChEBI:] synonym: "methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:48459 ! N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine [Term] id: CHEBI:48473 name: methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate def: "An amino acid ester that has formula C19H16Cl2N2O2." [] synonym: "C19H16Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AKNGOJVQCIPRMH-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "methyl 2-amino-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:16449 ! alanine [Term] id: CHEBI:48474 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA def: "A 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA that has formula C48H80N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H80N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,63-64,66,68H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYLHTNKEWSLBA-XOZAWLJZDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:15494 ! 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA relationship: has_functional_parent CHEBI:48467 ! (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid relationship: is_conjugate_acid_of CHEBI:58752 ! (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-) [Term] id: CHEBI:48475 name: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate def: "An amino acid ester that has formula C26H20Cl4N2O2." [] synonym: "C26H20Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PWAIQNUMCYWKDB-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "methyl 2-[(2,6-dichlorobenzyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:16449 ! alanine [Term] id: CHEBI:48477 name: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalaninate def: "An amino acid ester that has formula C27H22Cl4N2O2." [] synonym: "C27H22Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NSZLNWDQQOHFKP-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "methyl 2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:16449 ! alanine [Term] id: CHEBI:48478 name: N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine def: "A quinoline that has formula C26H20Cl4N2O2." [] synonym: "2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "C26H20Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=IVEINQKPLREIIP-NSJMMFDCCJ" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalanine" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines relationship: has_functional_parent CHEBI:16449 ! alanine relationship: has_part CHEBI:48625 ! 2,6-dichlorobenzoyl group [Term] id: CHEBI:48479 name: N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine def: "A quinoline that has formula C25H18Cl2N2O4." [] synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoic acid" RELATED [Patent:] synonym: "C25H18Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)/f/h29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEKXMINYMSLPNZ-SCXYCHFOCE" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines relationship: has_functional_parent CHEBI:16449 ! alanine relationship: has_part CHEBI:48625 ! 2,6-dichlorobenzoyl group [Term] id: CHEBI:48480 name: thermorubin A def: "A naphthoisochromene that has formula C32H24O12." [] synonym: "10,11-dimethoxy-12-hydroxy-9-(3-hydroxy-3-(2-hydroxyphenyl)-1-oxo-2-propenyl)-3-(methoxycarbonyl)-1-oxo-1H-anthra(2,3-c)pyran-8-acetic acid" RELATED [ChemIDplus:] synonym: "C32H24O12" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1cc2cc3cc4cc(CC(O)=O)c(C(=O)\\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-/f/h36H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGEDVBUCHDZLTH-IVVWEFAMDA" RELATED InChIKey [ChEBI:] synonym: "Thermorubin" RELATED [ChemIDplus:] synonym: "{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5232902 "Beilstein Registry Number" xref: ChemIDplus:37577-75-6 "CAS Registry Number" is_a: CHEBI:50359 ! naphthoisochromene [Term] id: CHEBI:48481 name: methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alaninate def: "An amino acid ester that has formula C26H20Cl2N2O4." [] synonym: "C26H20Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBHMOXILUPPCPF-SREBMQDQCT" RELATED InChIKey [ChEBI:] synonym: "methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(phenyloxy)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:48479 ! N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine [Term] id: CHEBI:48482 name: methyl 3-(2-phenoxy-6-quinolyl)alaninate def: "An amino acid ester that has formula C19H18N2O3." [] synonym: "C19H18N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RARAOODWVODFGU-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "methyl 2-amino-3-[2-(phenyloxy)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl 3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:16449 ! alanine [Term] id: CHEBI:48483 name: methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate def: "A quinoline that has formula C24H26N2O5." [] synonym: "C24H26N2O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=URJWULOCTKFAJI-HXTKINSTCG" RELATED InChIKey [ChEBI:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:26513 ! quinolines relationship: has_functional_parent CHEBI:45895 ! tert-butanol [Term] id: CHEBI:48484 name: methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate def: "A quinoline that has formula C24H24N2O5." [] synonym: "C24H24N2O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-15H,1-4H3,(H,26,28)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQLPKBXBGUTNSE-HXTKINSTCO" RELATED InChIKey [ChEBI:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)-2-propenoate" RELATED [Patent:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxyquinolin-6-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:26513 ! quinolines relationship: has_functional_parent CHEBI:17123 ! 2-aminoacrylic acid relationship: has_functional_parent CHEBI:45895 ! tert-butanol [Term] id: CHEBI:48485 name: 2-phenoxy-6-quinolyl triflate def: "A triflate ester that has formula C16H10F3NO4S." [] synonym: "2-phenoxy-6-quinolinyl trifluoromethanesulfonate" RELATED [Patent:] synonym: "2-phenoxyquinolin-6-yl trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10F3NO4S" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCMMUUBOIDYZGQ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:52473 ! triflate ester relationship: has_part CHEBI:48510 ! triflate group [Term] id: CHEBI:48486 name: 2-phenoxyquinolin-6-ol def: "A hydroxyquinoline that has formula C15H11NO2." [] synonym: "2-phenoxyquinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHNANNHKHGSUND-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:38774 ! hydroxyquinoline [Term] id: CHEBI:48487 name: 6-(benzyloxy)-2-phenoxyquinoline def: "A quinoline that has formula C22H17NO2." [] synonym: "6-(benzyloxy)-2-phenoxyquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C(Oc1ccc2nc(Oc3ccccc3)ccc2c1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C22H17NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DPEYNMHJQVRWIH-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines relationship: has_part CHEBI:48508 ! benzyloxy group [Term] id: CHEBI:48488 name: 6-(benzyloxy)-2-chloroquinoline def: "A quinoline that has formula C16H12ClNO." [] synonym: "6-(benzyloxy)-2-chloroquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12ClNO" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2cc(OCc3ccccc3)ccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYCJPIBUDBOUQD-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:36683 ! organochlorine compound relationship: has_part CHEBI:48508 ! benzyloxy group [Term] id: CHEBI:48489 name: 2-chloroquinolin-6-ol def: "A hydroxyquinoline that has formula C9H6ClNO." [] synonym: "2-chloroquinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XANCOYIVTNZKOE-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2nc(Cl)ccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:3840 "Beilstein Registry Number" xref: Patent:EP4870402 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38774 ! hydroxyquinoline [Term] id: CHEBI:48490 name: quinoline-2,6-diol def: "A hydroxyquinoline that has formula C9H7NO2." [] synonym: "2,6-dihydroxyquinoline" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AQLYZDRHNHZHIS-XWKXFZRBCK" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2nc(O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "quinoline-2,6-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:120047 "Beilstein Registry Number" xref: Patent:EP1870402 "Patent" is_a: CHEBI:38774 ! hydroxyquinoline [Term] id: CHEBI:48491 name: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate def: "An amino acid ester that has formula C24H24Cl2N2O4." [] synonym: "2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "C24H24Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGRXJGDURXZBN-LBOYIXSDCT" RELATED InChIKey [ChEBI:] synonym: "methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:16449 ! alanine relationship: has_part CHEBI:48502 ! tert-butoxycarbonyl group [Term] id: CHEBI:48492 name: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate def: "An amino acid ester that has formula C30H34Cl2N2O4S." [] synonym: "C30H34Cl2N2O4S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)/f/h34H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRQWCFBUENRHDC-ZYMSVLFVCE" RELATED InChIKey [ChEBI:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4-tetrahydro-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydroquinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:16449 ! alanine relationship: has_functional_parent CHEBI:45895 ! tert-butanol relationship: has_part CHEBI:48499 ! phenylsulfanyl group [Term] id: CHEBI:48493 name: methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate def: "An amino acid ester that has formula C15H22N2O4." [] synonym: "C15H22N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUSXEIQYCSXKPN-HCKMINDGCI" RELATED InChIKey [ChEBI:] synonym: "methyl 3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoate" RELATED [Patent:] synonym: "methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:28044 ! phenylalanine relationship: has_functional_parent CHEBI:45895 ! tert-butanol [Term] id: CHEBI:48494 name: methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate def: "An amino acid ester that has formula C15H20N2O6." [] synonym: "C15H20N2O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIPSJKHEYTWZBQ-WYUMXYHSCB" RELATED InChIKey [ChEBI:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:45895 ! tert-butanol relationship: has_functional_parent CHEBI:48496 ! 4-nitrophenylalanine [Term] id: CHEBI:48495 name: methyl 4-nitrophenylalaninate def: "An amino acid ester that has formula C10H12N2O4." [] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FUFUQQWIXMPZFU-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "methyl 2-amino-3-(4-nitrophenyl)propanoate" RELATED [Patent:] synonym: "methyl 4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:48496 ! 4-nitrophenylalanine [Term] id: CHEBI:48496 name: 4-nitrophenylalanine def: "A C-nitro compound that has formula C9H10N2O4." [] synonym: "4-nitrophenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTVVZTAFGPQSPC-XWKXFZRBCD" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-Nitrophenylalanine" RELATED [ChemIDplus:] xref: Beilstein:2121502 "Beilstein Registry Number" xref: ChemIDplus:1991-83-9 "CAS Registry Number" xref: Patent:EP1870402 "Patent" is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:28044 ! phenylalanine [Term] id: CHEBI:48497 name: imidodiphosphate synonym: "imidodiphosphates" RELATED [ChEBI:] is_a: CHEBI:26020 ! phosphate relationship: has_functional_parent CHEBI:528012 ! imidodiphosphoric acid [Term] id: CHEBI:48498 name: thiophenol alt_id: CHEBI:291204 def: "A thiol that has formula C6H6S." [] synonym: "benzenethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMVRSNDYEFQCLF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "mercaptobenzene" RELATED [ChemIDplus:] synonym: "phenyl mercaptan" RELATED [ChemIDplus:] synonym: "Phenylthiol" RELATED [ChemIDplus:] synonym: "Sc1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:506523 "Beilstein Registry Number" xref: ChemIDplus:108-98-5 "CAS Registry Number" is_a: CHEBI:29256 ! thiol [Term] id: CHEBI:48499 name: phenylsulfanyl group synonym: "C6H5-S-" RELATED [IUPAC:] synonym: "C6H5S" RELATED FORMULA [ChEBI:] synonym: "phenylthio" RELATED [IUPAC:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:48498 ! thiophenol [Term] id: CHEBI:4850 name: eschscholtzidine def: "A heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group." [] synonym: "(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine" RELATED [KEGG COMPOUND:] synonym: "(5S,11S)-8,9-dimethoxy-14-methyl-5,6,11,12-tetrahydro-5,11-epiminobenzo[5',6']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "Eschscholtzidine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTZIQRTXKBDFKM-HOTGVXAUBC" RELATED InChIKey [ChEBI:] xref: Beilstein:6614737 "Beilstein Registry Number" xref: ChemIDplus:6451-67-8 "CAS Registry Number" xref: KEGG COMPOUND:6451-67-8 "CAS Registry Number" xref: KEGG COMPOUND:C09426 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:48500 name: tert-butoxycarbonyl anhydride def: "An acyclic carboxylic anhydride that has formula C10H18O5." [] synonym: "bis(tert-butoxycarbonyl)oxide" RELATED [ChEBI:] synonym: "BOC-anhydride" RELATED [ChemIDplus:] synonym: "Boc2O" RELATED [ChEBI:] synonym: "C10H18O5" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "Di(tert-butyl) carbonate" RELATED [ChemIDplus:] synonym: "di-tert-butyl dicarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DYHSDKLCOJIUFX-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:1911173 "Beilstein Registry Number" xref: ChemIDplus:24424-99-5 "CAS Registry Number" is_a: CHEBI:36631 ! acyclic carboxylic anhydride relationship: has_functional_parent CHEBI:48501 ! dicarbonic acid [Term] id: CHEBI:48501 name: dicarbonic acid def: "A chalcocarbonic acid that has formula C2H2O5." [] synonym: "C2H2O5" RELATED FORMULA [ChEBI:] synonym: "dicarbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)/f/h3,5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFTFAPZRGNKQPU-URFANOEDCW" RELATED InChIKey [ChEBI:] synonym: "OC(=O)OC(O)=O" RELATED SMILES [ChEBI:] synonym: "Pyrocarbonic acid" RELATED [ChemIDplus:] xref: Beilstein:4957088 "Beilstein Registry Number" xref: ChemIDplus:503-81-1 "CAS Registry Number" is_a: CHEBI:36631 ! acyclic carboxylic anhydride is_a: CHEBI:36961 ! chalcocarbonic acid [Term] id: CHEBI:48502 name: tert-butoxycarbonyl group synonym: "Boc" RELATED [JCBN:] synonym: "Boc group" RELATED [ChEBI:] synonym: "Bu(t)OCO-" RELATED [JCBN:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "Me3C-OCO-" RELATED [JCBN:] synonym: "t-Boc group" RELATED [ChEBI:] synonym: "t-BuOCO-" RELATED [JCBN:] synonym: "t-butoxycarbonyl" RELATED [JCBN:] synonym: "tert-butoxycarbonyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33249 ! organyl group relationship: has_role CHEBI:51087 ! protecting group relationship: is_substituent_group_from CHEBI:48500 ! tert-butoxycarbonyl anhydride [Term] id: CHEBI:48503 name: nitrosopyrimidine synonym: "nitrosopyrimidines" RELATED [ChEBI:] is_a: CHEBI:35800 ! nitroso compound is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48505 name: ribitol is_a: CHEBI:25899 ! pentitol [Term] id: CHEBI:48506 name: oxazolopyrimidine synonym: "oxazolopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:48507 name: nitropyrimidine synonym: "nitropyrimidines" RELATED [ChEBI:] is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48508 name: benzyloxy group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:17987 ! benzyl alcohol [Term] id: CHEBI:48509 name: triflic anhydride def: "An organosulfonic anhydride that has formula C2F6O5S2." [] synonym: "1,1,1-trifluoromethanesulfonic acid 1,1'-anhydride" RELATED [ChemIDplus:] synonym: "C2F6O5S2" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8" RELATED InChI [ChEBI:] synonym: "InChIKey=WJKHJLXJJJATHN-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "trifluoromethanesulfonic anhydride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1813600 "Beilstein Registry Number" xref: ChemIDplus:358-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:358-23-6 "CAS Registry Number" is_a: CHEBI:48899 ! organosulfonic anhydride relationship: has_functional_parent CHEBI:48511 ! triflic acid [Term] id: CHEBI:48510 name: triflate group synonym: "(trifluoromethanesulfonyl)oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "(trifluoromethylsulfonyl)oxy" RELATED [IUPAC:] synonym: "-OSO2CF3" RELATED [ChEBI:] synonym: "-OTf" RELATED [ChEBI:] synonym: "1,1,1-trifluoromethanesulfonate" RELATED [ChEBI:] synonym: "CF3O3S" RELATED FORMULA [ChEBI:] synonym: "CF3SO3-" RELATED [ChEBI:] synonym: "perfluoromethanesulfonate" RELATED [ChEBI:] synonym: "Triflat-Rest" RELATED [ChEBI:] synonym: "Triflatgruppe" RELATED [ChEBI:] synonym: "Trifluormethansulfonyloxy" RELATED [ChEBI:] synonym: "Trifluormethansulfonyloxygruppe" RELATED [ChEBI:] synonym: "Trifluormethansulfonyloxyrest" RELATED [ChEBI:] synonym: "trifluoromethanesulfonate group" RELATED [ChEBI:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:48511 ! triflic acid [Term] id: CHEBI:48511 name: triflic acid def: "A sulfur oxoacid derivative that has formula CHF3O3S." [] synonym: "1,1,1-trifluoromethanesulfonic acid" RELATED [ChemIDplus:] synonym: "acide triflique" RELATED [ChEBI:] synonym: "acide trifluoromethanesulfonique" RELATED [ChEBI:] synonym: "CF3SO3H" RELATED [NIST Chemistry WebBook:] synonym: "CHF3O3S" RELATED FORMULA [ChEBI:] synonym: "HOTf" RELATED [ChEBI:] synonym: "InChI=1/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITMCEJHCFYSIIV-JSWHHWTPCD" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "perfluoromethanesulfonic acid" RELATED [ChemIDplus:] synonym: "TfOH" RELATED [ChEBI:] synonym: "Triflic acid" EXACT [NIST Chemistry WebBook:] synonym: "Trifluormethansulfonsaeure" RELATED [ChEBI:] synonym: "trifluoromethane sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "trifluoromethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoromethanesulphonic acid" RELATED [ChemIDplus:] xref: Beilstein:1812100 "Beilstein Registry Number" xref: ChemIDplus:1493-13-6 "CAS Registry Number" xref: Gmelin:2805 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1493-13-6 "CAS Registry Number" is_a: CHEBI:33424 ! sulfur oxoacid derivative is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:37143 ! organofluorine compound relationship: is_conjugate_acid_of CHEBI:48547 ! triflate [Term] id: CHEBI:48512 name: pyranmonocarboxylic acid synonym: "pyranmonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26407 ! pyrans [Term] id: CHEBI:48513 name: carbazoles is_a: CHEBI:39205 ! dibenzopyrrole [Term] id: CHEBI:48514 name: pyrimidopyrimidine synonym: "pyrimidopyrimidines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48516 name: thermorubin def: "Antibiotic substance produced by Thermoactinomyces antibioticus." [] xref: ChemIDplus:11006-83-0 "CAS Registry Number" xref: Patent:DE1180891 "Patent" xref: Patent:US3300379 "Patent" is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic relationship: has_part CHEBI:48480 ! thermorubin A [Term] id: CHEBI:48517 name: 7H-xanthine def: "A xanthine that has formula C5H4N4O2." [] synonym: "3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRFVTYWOQMYALW-JKKKRHIMCM" RELATED InChIKey [ChEBI:] synonym: "O=c1[nH]c2nc[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:8733 "Beilstein Registry Number" xref: Gmelin:142613 "Gmelin Registry Number" is_a: CHEBI:15318 ! xanthine relationship: is_tautomer_of CHEBI:17712 ! 9H-xanthine [Term] id: CHEBI:48518 name: 3-isobutyl-1-methylxanthine synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:] synonym: "IBMX" RELATED [IUPHAR:] relationship: has_functional_parent CHEBI:15318 ! xanthine [Term] id: CHEBI:48519 name: 8H-cyclopenta[a]acenaphthylene def: "An ortho- and peri-fused polycyclic arene that has formula C15H10." [] synonym: "8H-cyclopenta[a]acenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10" RELATED FORMULA [ChEBI:] synonym: "C1C=C2C(=C1)c1cccc3cccc2c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AISVOBZYODPANH-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2247523 "Beilstein Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:48520 name: xaliproden def: "A ring assembly that has formula C24H22F3N." [] synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthalenyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-pyridine" RELATED [ChemIDplus:] synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthyl)ethyl)-4-(alpha,alpha,alpha-trifluoro-m-tolyl)pyridine" RELATED [ChemIDplus:] synonym: "1-[2-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H22F3N" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1cccc(c1)C1=CCN(CCc2ccc3ccccc3c2)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WJJYZXPHLSLMGE-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "xaliproden" RELATED INN [ChemIDplus:] xref: Beilstein:8164054 "Beilstein Registry Number" xref: ChemIDplus:135354-02-8 "CAS Registry Number" xref: KEGG DRUG:D06327 "KEGG DRUG" xref: Patent:EP101381 "Patent" xref: Patent:US4521428 "Patent" is_a: CHEBI:36820 ! ring assembly relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:48521 name: ximoprofen def: "A ring assembly that has formula C15H19NO3." [] synonym: "2-(4-(3-Hydroxyiminocyclohexyl)phenyl)propionsaeure" RELATED [ChemIDplus:] synonym: "2-{4-[3-(hydroxyimino)cyclohexyl]phenyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-(hydroxyimino)cyclohexyl)-alpha-methylbenzeneacetic acid" RELATED [ChemIDplus:] synonym: "4-(3-Hydroxyiminocyclohexyl)hydratropasaeure" RELATED [ChemIDplus:] synonym: "C15H19NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQPPOXSMSDPZKU-HCKMINDGCI" RELATED InChIKey [ChEBI:] synonym: "p-(3-oxocyclohexyl)hydratropic acid oxime" RELATED [ChemIDplus:] synonym: "ximoprofen" RELATED INN [ChemIDplus:] synonym: "ximoprofene" RELATED INN [ChemIDplus:] synonym: "ximoprofenum" RELATED INN [ChemIDplus:] xref: Beilstein:2389309 "Beilstein Registry Number" xref: ChemIDplus:56187-89-4 "CAS Registry Number" xref: Patent:DE2442910 "Patent" xref: Patent:US3935255 "Patent" is_a: CHEBI:36820 ! ring assembly relationship: has_functional_parent CHEBI:48526 ! hydratropic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug [Term] id: CHEBI:48522 name: 2-methyl-1-hydroxypropylthiamine diphosphate alt_id: CHEBI:29142 alt_id: CHEBI:45938 def: "The diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group." [] synonym: "1-hydroxy-2-methylpropyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "1-hydroxy-2-methylpropyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxypropyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxypropyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:] synonym: "C16H27N4O8P2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1/fC16H27N4O8P2S/h22-23,25H,17H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SSYCSHKTIOHFEZ-IOCQIDPBCX" RELATED InChIKey [ChEBI:] xref: PDBeChem:THV "PDBeChem" is_a: CHEBI:26945 ! thiamine phosphate [Term] id: CHEBI:48523 name: 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid def: "A quinoline that has formula C25H15Cl4NO4." [] synonym: "2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H15Cl4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=RIBLCKIMIXLBMP-VJSLDGLSCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines relationship: has_functional_parent CHEBI:28358 ! lactic acid relationship: has_part CHEBI:48625 ! 2,6-dichlorobenzoyl group [Term] id: CHEBI:48524 name: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate def: "A benzoate ester that has formula C26H17Cl4NO4." [] synonym: "1-{[2-(2,6-dichlorophenyl)-6-quinolinyl]methyl}-2-(methyloxy)-2-oxoethyl 2,6-dichlorobenzoate" RELATED [Patent:] synonym: "3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H17Cl4NO4" RELATED FORMULA [ChEBI:] synonym: "COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H19Cl4NO4/c1-34-25(32)22(35-26(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22,25,32H,13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASAAZMYEEXPXTE-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:36054 ! benzoate ester [Term] id: CHEBI:48525 name: calcimimetic def: "A drug that it mimics the action of calcium on tissues." [] synonym: "calcimimetics" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:48526 name: hydratropic acid alt_id: CHEBI:417435 def: "A 2-arylpropionic acid that has formula C9H10O2." [] synonym: "(+-)-Hydratropasaeure" RELATED [ChEBI:] synonym: "(+-)-hydratropic acid" RELATED [ChEBI:] synonym: "2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylphenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Hydratropasaeure" RELATED [ChEBI:] synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGCWEMNNLXISK-KZFATGLACY" RELATED InChIKey [ChEBI:] xref: Beilstein:1863558 "Beilstein Registry Number" xref: ChemIDplus:492-37-5 "CAS Registry Number" xref: Gmelin:506182 "Gmelin Registry Number" xref: NIST Chemistry WebBook:492-37-5 "CAS Registry Number" is_a: CHEBI:16333 ! 2-arylpropionic acid relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid [Term] id: CHEBI:48527 name: (S)-hydratropic acid def: "A hydratropic acid that has formula C9H10O2." [] synonym: "(+)-Hydratropasaeure" RELATED [ChEBI:] synonym: "(+)-hydratropic acid" RELATED [ChEBI:] synonym: "(2S)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-phenylpropanoic acid" RELATED [ChEBI:] synonym: "(S)-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGCWEMNNLXISK-OXBADOFXDW" RELATED InChIKey [ChEBI:] xref: Beilstein:2044507 "Beilstein Registry Number" xref: Beilstein:4292113 "Beilstein Registry Number" xref: ChemIDplus:7782-24-3 "CAS Registry Number" xref: Gmelin:1521971 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7782-24-3 "CAS Registry Number" is_a: CHEBI:48526 ! hydratropic acid relationship: is_enantiomer_of CHEBI:43035 ! (R)-hydratropic acid [Term] id: CHEBI:48528 name: 3-[3-(trifluoromethyl)phenyl]propan-1-ol synonym: "InChI=1/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWXKQVIMGVVIBX-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "OCCCc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] is_a: CHEBI:26279 ! propan-1-ols is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:48529 name: cob(I)inamide def: "A cobalt-corrinoid hexaamide that has formula C48H72CoN11O8." [] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C48H72CoN11O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1/fC48H72N11O8.Co/h55H,49-54H2;/q-1;m/b31-19-,41-24-,42-25-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XQRJFEVDQXEIAX-OILFFMIWDJ" RELATED InChIKey [ChEBI:] xref: Gmelin:472633 "Gmelin Registry Number" is_a: CHEBI:23390 ! cobalt-corrinoid hexaamide [Term] id: CHEBI:48530 name: fumagalone alt_id: CHEBI:458151 def: "A sesquiterpenoid that has formula C16H24O5." [] synonym: "(1R,2S,3S)-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C16H24O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKNNCBXEELDDCU-SUJAAXHWBY" RELATED InChIKey [ChEBI:] xref: Beilstein:9500651 "Beilstein Registry Number" xref: Patent:FR2872511 "Patent" is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_functional_parent CHEBI:17854 ! cyclohexanone [Term] id: CHEBI:48535 name: aryloxypyrimidine synonym: "aryloxypyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48536 name: amidopyrimidine synonym: "amidopyrimidines" RELATED [ChEBI:] is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48537 name: malonamide is_a: CHEBI:35779 ! dicarboxylic acid diamide relationship: has_functional_parent CHEBI:30794 ! malonic acid [Term] id: CHEBI:48538 name: apomorphine alt_id: CHEBI:103854 alt_id: CHEBI:211111 alt_id: CHEBI:267292 alt_id: CHEBI:308479 synonym: "(-)-10,11-dihydroxyaporphine" RELATED [ChemIDplus:] synonym: "(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol" RELATED [IUPAC:] synonym: "(R)-5,6,6a,7-tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol" RELATED [NIST Chemistry WebBook:] synonym: "6abeta-aporphine-10,11-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23" RELATED SMILES [ChEBI:] synonym: "Apomorphin" RELATED [ChEBI:] synonym: "apomorphine" EXACT [IUPHAR:] synonym: "InChI=1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMWNQDUVQKEIOC-CYBMUJFWBH" RELATED InChIKey [ChEBI:] synonym: "R-(-)-apomorphine" RELATED [ChemIDplus:] xref: Beilstein:29319 "Beilstein Registry Number" xref: Beilstein:3653944 "Beilstein Registry Number" xref: ChemIDplus:58-00-4 "CAS Registry Number" xref: DrugBank:DB00714 "DrugBank" xref: NIST Chemistry WebBook:58-00-4 "CAS Registry Number" is_a: CHEBI:24921 ! isoquinoline alkaloid relationship: has_parent_hydride CHEBI:35643 ! aporphine relationship: has_role CHEBI:48278 ! serotonergic drug relationship: has_role CHEBI:48539 ! alpha-adrenergic drug [Term] id: CHEBI:48539 name: alpha-adrenergic drug def: "Any of the drugs that act on alpha-adrenergic receptors." [] synonym: "alpha-adrenergic drugs" RELATED [ChEBI:] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:48540 name: beta-adrenergic drug def: "Any of the drugs that act on beta-adrenergic receptors." [] synonym: "beta-adrenergic drugs" RELATED [ChEBI:] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:48541 name: 4-methoxycinnamic acid synonym: "3-(4-Methoxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(4-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methoxycinnamic acid" EXACT [ChemIDplus:] synonym: "C10H10O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C=CC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFDXODALSZRGIH-WXRBYKJCCN" RELATED InChIKey [ChEBI:] synonym: "p-Methoxycinnamic acid" RELATED [ChemIDplus:] synonym: "trans-4-Methoxycinnamic acid" RELATED [ChemIDplus:] xref: ChemIDplus:830-09-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:27386 ! cinnamic acid [Term] id: CHEBI:48542 name: deca-2,4,6,8-tetraenedioic acid def: "A dicarboxylic acid that has formula C10H10O4." [] synonym: "2,4,6,8-decatetraenoic acid" RELATED [ChEBI:] synonym: "C10H10O4" RELATED FORMULA [ChEBI:] synonym: "deca-2,4,6,8-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHYKVJVPIJCRRT-KZZMUEETCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C=CC=CC=CC=CC(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:6048-86-8 "CAS Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:48543 name: benzoyloxy group is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:30746 ! benzoic acid [Term] id: CHEBI:48544 name: methanesulfonates def: "Esters or salts of methanesulfonic acid." [] is_a: CHEBI:33261 ! organosulfur compound relationship: has_functional_parent CHEBI:27376 ! methanesulfonic acid [Term] id: CHEBI:48545 name: pentapeptide def: "Any molecule that contains five amino-acid residues connected by peptide linkages." [] synonym: "pentapeptides" RELATED [ChEBI:] is_a: CHEBI:25676 ! oligopeptide [Term] id: CHEBI:48546 name: pyrimidinethione synonym: "pyrimidinethiones" RELATED [ChEBI:] is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48547 name: triflate def: "An organosulfonate oxoanion that has formula CF3O3S." [] synonym: "[O-]S(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "CF3O3S" RELATED FORMULA [ChEBI:] synonym: "CF3SO3(-)" RELATED [ChEBI:] synonym: "InChI=1/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1/fCF3O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITMCEJHCFYSIIV-IDIVRMNMCK" RELATED InChIKey [ChEBI:] synonym: "TfO(-)" RELATED [ChEBI:] synonym: "Triflat" RELATED [ChEBI:] synonym: "Trifluormethansulfonat" RELATED [ChEBI:] synonym: "trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1909316 "Beilstein Registry Number" xref: Gmelin:2806 "Gmelin Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:48511 ! triflic acid [Term] id: CHEBI:48548 name: triflyl group synonym: "-SO2CF3" RELATED [ChEBI:] synonym: "CF3O2S" RELATED FORMULA [ChEBI:] synonym: "Tf" RELATED [ChEBI:] synonym: "Trifluormethansulfonylgruppe" RELATED [ChEBI:] synonym: "Trifluormethansulfonylrest" RELATED [ChEBI:] synonym: "trifluoromethanesulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoromethylsulfonyl" RELATED [IUPAC:] synonym: "Triflylgruppe" RELATED [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:48511 ! triflic acid [Term] id: CHEBI:48549 name: tolrestat alt_id: CHEBI:102084 alt_id: CHEBI:46009 alt_id: CHEBI:9621 def: "A naphthalene that has formula C16H14F3NO3S." [] synonym: "Alredase" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C16H14F3NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=LUBHDINQXIHVLS-PKSOQXRJCI" RELATED InChIKey [ChEBI:] synonym: "N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine" RELATED [ChemIDplus:] synonym: "N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine" RELATED [IUPAC:] synonym: "N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "tolrestat" RELATED INN [ChemIDplus:] synonym: "Tolrestat" EXACT [KEGG COMPOUND:] synonym: "TOLRESTAT" EXACT [PDBeChem:] synonym: "tolrestatum" RELATED INN [ChemIDplus:] xref: Beilstein:4208277 "Beilstein Registry Number" xref: ChemIDplus:82964-04-3 "CAS Registry Number" xref: DrugBank:DB02383 "DrugBank" xref: KEGG COMPOUND:82964-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C01621 "KEGG COMPOUND" xref: KEGG DRUG:D02323 "KEGG DRUG" xref: Patent:EP59596 "Patent" xref: PDBeChem:TOL "PDBeChem" is_a: CHEBI:25477 ! naphthalenes relationship: has_role CHEBI:48550 ! aldose reductase ihibitor [Term] id: CHEBI:48550 name: aldose reductase ihibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:48551 name: guanidino group alt_id: CHEBI:30091 alt_id: CHEBI:48091 synonym: "-NH-C(=NH)-NH2" RELATED [ChEBI:] synonym: "carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamimidamido group" RELATED [ChEBI:] synonym: "carbamimidoylamino" RELATED [IUPAC:] synonym: "CH4N3" RELATED FORMULA [ChEBI:] synonym: "guanidino" RELATED [JCBN:] synonym: "H2N-C(=NH)-NH-" RELATED [IUPAC:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:42820 ! guanidine [Term] id: CHEBI:48552 name: medetomidine alt_id: CHEBI:221477 def: "An imidazole that has formula C13H16N2." [] synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole" RELATED [ChEBI:] synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2" RELATED FORMULA [ChEBI:] synonym: "CC(c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHVIMMYOGQXCV-YHMJCDSICE" RELATED InChIKey [ChEBI:] synonym: "medetomidina" RELATED INN [ChemIDplus:] synonym: "medetomidine" RELATED INN [ChemIDplus:] synonym: "medetomidinum" RELATED INN [ChemIDplus:] xref: Beilstein:4865231 "Beilstein Registry Number" xref: ChemIDplus:86347-14-0 "CAS Registry Number" xref: Patent:GB2101114 "Patent" xref: Patent:US4544664 "Patent" is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:48553 name: allylidene group alt_id: CHEBI:29855 alt_id: CHEBI:48084 synonym: "=CH-CH=CH2" RELATED [IUPAC:] synonym: "allylidene" RELATED [IUPAC:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "CH2=CH-CH=" RELATED [IUPAC:] synonym: "prop-2-en-1-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "prop-2-enylidene" RELATED [IUPAC:] is_a: CHEBI:22321 ! alkenylidene group relationship: is_substituent_group_from CHEBI:16052 ! propene [Term] id: CHEBI:48555 name: levomedetomidine def: "A medetomidine that has formula C13H16N2." [] synonym: "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUHVIMMYOGQXCV-JRSOHDAHDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:5906876 "Beilstein Registry Number" is_a: CHEBI:48552 ! medetomidine relationship: is_enantiomer_of CHEBI:4466 ! dexmedetomidine [Term] id: CHEBI:48556 name: medetomidine hydrochloride def: "A hydrochloride that has formula C13H16N2.HCl." [] synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:] synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "Domitor" RELATED BRAND_NAME [ChEBI:] synonym: "InChI=1/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/f/h14H;" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-DVBYPIBECU" RELATED InChIKey [ChEBI:] synonym: "MPV 785" RELATED [ChemIDplus:] xref: Beilstein:4890476 "Beilstein Registry Number" xref: ChemIDplus:86347-15-1 "CAS Registry Number" xref: KEGG DRUG:D04883 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride [Term] id: CHEBI:48557 name: levomedetomidine hydrochloride def: "A medetomidine hydrochloride that has formula C13H16N2.HCl." [] synonym: "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2.HCl" RELATED FORMULA [ChEBI:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@@H](c1c[nH]cn1)c1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m1./s1/f/h14H;" RELATED InChI [ChEBI:] synonym: "InChIKey=VPNGEIHDPSLNMU-QBFCJZQODO" RELATED InChIKey [ChEBI:] xref: Beilstein:8441403 "Beilstein Registry Number" is_a: CHEBI:48556 ! medetomidine hydrochloride relationship: has_part CHEBI:48555 ! levomedetomidine relationship: is_enantiomer_of CHEBI:31472 ! dexmedetomidine hydrochloride [Term] id: CHEBI:48558 name: roxindole alt_id: CHEBI:211270 def: "A ring assembly that has formula C23H26N2O." [] synonym: "3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol" RELATED [ChemIDplus:] synonym: "3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol" RELATED [IUPHAR:] synonym: "3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HGEYJZMMUGWEOT-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1" RELATED SMILES [ChEBI:] synonym: "roxindole" RELATED INN [ChEBI:] xref: Beilstein:5855538 "Beilstein Registry Number" xref: ChemIDplus:112192-04-8 "CAS Registry Number" is_a: CHEBI:24828 ! indoles is_a: CHEBI:36820 ! ring assembly relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:48278 ! serotonergic drug [Term] id: CHEBI:48559 name: phenylindole synonym: "phenylindole" EXACT [ChEBI:] synonym: "phenylindoles" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:48560 name: dopaminergic agent def: "A drug used for its effects on dopamine receptors, on the life cycle of dopamine, or on the survival of dopaminergic neurons." [] synonym: "dopamine agent" RELATED [ChEBI:] synonym: "dopamine agents" RELATED [ChEBI:] synonym: "dopamine drug" RELATED [ChEBI:] synonym: "dopamine drugs" RELATED [ChEBI:] synonym: "dopaminergic agents" RELATED [ChEBI:] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:48561 name: dopaminergic antagonist def: "A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists." [] synonym: "dopamine antagonist" RELATED [ChEBI:] synonym: "dopamine blocker" RELATED [ChEBI:] synonym: "dopamine receptor antagonist" RELATED [ChEBI:] synonym: "dopaminergic antagonists" RELATED [ChEBI:] is_a: CHEBI:48560 ! dopaminergic agent [Term] id: CHEBI:48562 name: rauwolscine alt_id: CHEBI:106593 def: "A methyl 17-hydroxy-20xi-yohimban-16-carboxylate that has formula C21H26N2O3." [] synonym: "17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@H](O)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "alpha-yohimbine" RELATED [ChemIDplus:] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "corynanthidine" RELATED [IUPHAR:] synonym: "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGXFZZNTVWLAY-DIRVCLHFBY" RELATED InChIKey [ChEBI:] synonym: "isoyohimbine" RELATED [IUPHAR:] synonym: "mesoyohimbine" RELATED [IUPHAR:] synonym: "methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" RELATED [ChemIDplus:] synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "rauwolscine" EXACT [IUPHAR:] xref: Beilstein:97277 "Beilstein Registry Number" xref: ChemIDplus:131-03-3 "CAS Registry Number" is_a: CHEBI:48565 ! methyl 17-hydroxy-20xi-yohimban-16-carboxylate [Term] id: CHEBI:48563 name: methylsulfanyl group synonym: "CH3-S-" RELATED [IUPAC:] synonym: "CH3S" RELATED FORMULA [ChEBI:] synonym: "methylsulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methylthio" RELATED [IUPAC:] synonym: "methylthio group" RELATED [ChEBI:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:16007 ! methanethiol [Term] id: CHEBI:48565 name: methyl 17-hydroxy-20xi-yohimban-16-carboxylate def: "A yohimban alkaloid that has formula C21H26N2O3." [] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGXFZZNTVWLAY-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "methyl 17-hydroxy-20xi-yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:97273 "Beilstein Registry Number" is_a: CHEBI:27358 ! yohimban alkaloid [Term] id: CHEBI:48566 name: thioridazine hydrochloride alt_id: CHEBI:48564 alt_id: CHEBI:9567 def: "A hydrochloride that has formula C21H26N2S2.HCl." [] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1" RELATED SMILES [ChEBI:] synonym: "Aldazine" RELATED BRAND_NAME [DrugBank:] synonym: "C21H26N2S2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H27ClN2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H/fC21H26N2S2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZFNXWQNBYZDAQ-XNGCGCGMCU" RELATED InChIKey [ChEBI:] synonym: "Mallorol" RELATED [DrugBank:] synonym: "Meleril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril Hydrochloride" RELATED BRAND_NAME [DrugBank:] synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:] synonym: "Melleretten" RELATED BRAND_NAME [DrugBank:] synonym: "Melleril" RELATED BRAND_NAME [DrugBank:] synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:] synonym: "Ridazin" RELATED BRAND_NAME [DrugBank:] synonym: "Ridazine" RELATED BRAND_NAME [DrugBank:] synonym: "Sonapax Hydrochloride" RELATED BRAND_NAME [DrugBank:] synonym: "Thioridazine chloride" RELATED [ChemIDplus:] synonym: "Thioridazine Hcl" RELATED [DrugBank:] xref: Beilstein:4170703 "Beilstein Registry Number" xref: ChemIDplus:130-61-0 "CAS Registry Number" xref: DrugBank:DB00679 "DrugBank" xref: KEGG DRUG:D00798 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:9566 ! thioridazine relationship: has_role CHEBI:35476 ! antipsychotic drug [Term] id: CHEBI:48567 name: allo-yohimbine def: "A methyl 17-hydroxy-20xi-yohimban-16-carboxylate that has formula C21H26N2O3." [] synonym: "(16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2" RELATED SMILES [ChEBI:] synonym: "Alloyohimbin" RELATED [ChemIDplus:] synonym: "alloyohimbine" RELATED [ChemIDplus:] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLGXFZZNTVWLAY-FJDMERLMBP" RELATED InChIKey [ChEBI:] synonym: "methyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" RELATED [ChEBI:] synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:97278 "Beilstein Registry Number" xref: ChemIDplus:522-94-1 "CAS Registry Number" is_a: CHEBI:48565 ! methyl 17-hydroxy-20xi-yohimban-16-carboxylate [Term] id: CHEBI:48568 name: cyanopseudocoenzyme B12 synonym: "(Ade)CN-Cba" RELATED [CBN:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+]C#N)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C59H83CoN17O14P" RELATED FORMULA [ChEBI:] synonym: "CNAdeCba" RELATED [ChEBI:] synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-cyanocobamide" RELATED [CBN:] synonym: "pseudovitamin B-12" RELATED [CBN:] synonym: "pseudovitamin B12" RELATED [ChemIDplus:] xref: Beilstein:10761681 "Beilstein Registry Number" xref: Beilstein:9115315 "Beilstein Registry Number" xref: ChemIDplus:13408-75-8 "CAS Registry Number" is_a: CHEBI:48572 ! pseudocoenzyme B12 [Term] id: CHEBI:48569 name: gamma-valerolactone alt_id: CHEBI:422422 def: "A butan-4-olide that has formula C5H8O2." [] synonym: "4-Hydroxypentanoic acid lactone" RELATED [ChemIDplus:] synonym: "4-Hydroxyvaleric acid lactone" RELATED [ChemIDplus:] synonym: "4-Methyl-4-hydroxybutanoic acid lactone" RELATED [ChemIDplus:] synonym: "4-Methyl-gamma-butyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "4-Pentanolide" RELATED [ChemIDplus:] synonym: "4-Valerolactone" RELATED [ChemIDplus:] synonym: "5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "dihydro-5-methyl-2(3H)-furanone," RELATED [NIST Chemistry WebBook:] synonym: "gamma-Pentalactone" RELATED [ChemIDplus:] synonym: "gamma-Pentanolactone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GAEKPEKOJKCEMS-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:80420 "Beilstein Registry Number" xref: ChemIDplus:108-29-2 "CAS Registry Number" is_a: CHEBI:22950 ! butan-4-olide relationship: has_role CHEBI:35617 ! flavouring agent [Term] id: CHEBI:48570 name: (R)-gamma-valerolactone def: "A gamma-valerolactone that has formula C5H8O2." [] synonym: "(+)-(R)-5-methyl-2-oxotetrahydrofuran" RELATED [ChEBI:] synonym: "(+)-(R)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(+)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(5R)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-gamma-valerolactone" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAEKPEKOJKCEMS-SCSAIBSYBT" RELATED InChIKey [ChEBI:] xref: Beilstein:3648300 "Beilstein Registry Number" xref: Beilstein:4655990 "Beilstein Registry Number" is_a: CHEBI:48569 ! gamma-valerolactone relationship: is_enantiomer_of CHEBI:48571 ! (S)-gamma-valerolactone [Term] id: CHEBI:48571 name: (S)-gamma-valerolactone def: "A gamma-valerolactone that has formula C5H8O2." [] synonym: "(-)-(S)-5-methyl-2-oxotetrahydrofuran" RELATED [ChEBI:] synonym: "(-)-(S)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(-)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(5S)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-gamma-valerolactone" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAEKPEKOJKCEMS-BYPYZUCNBE" RELATED InChIKey [ChEBI:] xref: Beilstein:3536337 "Beilstein Registry Number" xref: Beilstein:80421 "Beilstein Registry Number" is_a: CHEBI:48569 ! gamma-valerolactone relationship: is_enantiomer_of CHEBI:48570 ! (R)-gamma-valerolactone [Term] id: CHEBI:48572 name: pseudocoenzyme B12 synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+][*])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "pseudocoenzymes B12" RELATED [ChEBI:] xref: CiteXplore:18083805 "PubMed citation" is_a: CHEBI:23341 ! cobamides [Term] id: CHEBI:48573 name: adenosylpseudocoenzyme B12 synonym: "(Ade)Ado-Cba" RELATED [CBN:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "C68H95CoN21O17P" RELATED FORMULA [ChEBI:] synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-adenosylcobamide" RELATED [CBN:] xref: Beilstein:9382442 "Beilstein Registry Number" is_a: CHEBI:48572 ! pseudocoenzyme B12 [Term] id: CHEBI:48574 name: phenylbutazone alt_id: CHEBI:112417 alt_id: CHEBI:44635 alt_id: CHEBI:8091 def: "1,2-Diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position." [] synonym: "3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine" RELATED [ChemIDplus:] synonym: "4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE" RELATED [PDBeChem:] synonym: "4-butyl-1,2-diphenylpyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione" RELATED [ChemIDplus:] synonym: "C19H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "fenilbutazona" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VYMDGNCVAMGZFE-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Phenbutazone" RELATED [KEGG COMPOUND:] synonym: "Phenylbutazon" RELATED [ChemIDplus:] synonym: "phenylbutazone" RELATED INN [ChemIDplus:] synonym: "Phenylbutazone" EXACT [KEGG COMPOUND:] synonym: "phenylbutazonum" RELATED INN [ChemIDplus:] xref: Beilstein:290080 "Beilstein Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: KEGG COMPOUND:50-33-9 "CAS Registry Number" xref: KEGG COMPOUND:C07440 "KEGG COMPOUND" xref: KEGG DRUG:D00510 "KEGG DRUG" xref: PDBeChem:P1Z "PDBeChem" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38312 ! pyrazolidines relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:48575 name: 6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:23230 ! chromanes is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:48576 name: bipiperidines is_a: CHEBI:26151 ! piperidines is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:48577 name: (Z)-indol-3-ylacetaldoxime def: "An indol-3-ylacetaldoxime that has formula C10H10N2O." [] synonym: "(1Z)-1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLIGRGHTISHYNH-SDQBBNPIBJ" RELATED InChIKey [ChEBI:] synonym: "O\\N=C/Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:7462913 "Beilstein Registry Number" is_a: CHEBI:28311 ! indol-3-ylacetaldoxime [Term] id: CHEBI:48578 name: radical scavenger is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:48579 name: adamantanol synonym: "adamantanols" RELATED [ChEBI:] is_a: CHEBI:30879 ! alcohol is_a: CHEBI:51339 ! adamantanes relationship: has_parent_hydride CHEBI:40519 ! adamantane [Term] id: CHEBI:48581 name: idramantone alt_id: CHEBI:20579 alt_id: CHEBI:48580 def: "An adamantanone that has formula C10H14O2." [] synonym: "5-Hydroxy-2-adamantanone" RELATED [ChemIDplus:] synonym: "5-hydroxyadamantan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxytricyclo[3.3.1.1(3,7)]decanone" RELATED [ChemIDplus:] synonym: "C10H14O2" RELATED FORMULA [ChemIDplus:] synonym: "idramantone" RELATED INN [ChemIDplus:] synonym: "InChI=1/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZBDEVBNMSLVKT-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Kemantane" RELATED [ChemIDplus:] synonym: "OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] xref: ChEBI:c0607 "UM-BBD compID" xref: ChemIDplus:20098-14-0 "CAS Registry Number" is_a: CHEBI:22235 ! adamantanones [Term] id: CHEBI:48582 name: ADP-D-ribose 1'',2''-cyclic phosphate def: "A ribose monophosphate that has formula C15H22N5O16P3." [] synonym: "adenosine 5'-[3-(1,2-O-phospho-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-ribose 1'',2''-cyclic phosphate" RELATED [ChEBI:] synonym: "ADP-ribose 1''-2'' cyclic phosphate" RELATED [ChEBI:] synonym: "Appr>p" RELATED [ChEBI:] synonym: "C15H22N5O16P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h24,26,28H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPSPRYXPOGPCPM-QAMWKXEYDX" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7562061 "Beilstein Registry Number" is_a: CHEBI:35159 ! ribose monophosphate relationship: has_functional_parent CHEBI:16864 ! ADP-D-ribose [Term] id: CHEBI:48583 name: adamantane-1,4-diol def: "An adamantanol that has formula C10H16O2." [] synonym: "adamantane-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKWRHADVIQZRJ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "OC1C2CC3CC1CC(O)(C3)C2" RELATED SMILES [ChEBI:] xref: Beilstein:2499289 "Beilstein Registry Number" is_a: CHEBI:48579 ! adamantanol [Term] id: CHEBI:48584 name: ADP-D-ribose 1''-phosphate def: "The 1''-phosphate derivative of ADP-D-ribose." [] synonym: "adenosine 5'-[3-(1-O-phosphono-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-ribose 1''-phosphate" RELATED [ChEBI:] synonym: "Appr1p" RELATED [ChEBI:] synonym: "C15H24N5O17P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h25-26,28,30H,16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CUNFRFHBHMFVPH-MFRATEIODE" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:35159 ! ribose monophosphate relationship: has_functional_parent CHEBI:16864 ! ADP-D-ribose relationship: is_conjugate_acid_of CHEBI:58753 ! ADP-D-ribose 1''-phosphate(4-) [Term] id: CHEBI:48585 name: heteroarylpiperidine synonym: "heteroarylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48586 name: pyridazinylpiperidine synonym: "pyridazinylpiperidines" RELATED [ChEBI:] is_a: CHEBI:37921 ! pyridazines is_a: CHEBI:48585 ! heteroarylpiperidine [Term] id: CHEBI:48587 name: piperidinylimidazole synonym: "piperidinylimidazoles" RELATED [ChEBI:] is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:48585 ! heteroarylpiperidine [Term] id: CHEBI:48588 name: aminopiperidine synonym: "aminopiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48589 name: piperidone synonym: "piperidones" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48590 name: hydroxypiperidine synonym: "hydroxypiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48591 name: N-acylpiperidine synonym: "N-acylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines is_a: CHEBI:46754 ! hidden amide [Term] id: CHEBI:48592 name: piperidinecarboxamide synonym: "piperidinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:48593 name: benzocycloheptapyridine synonym: "benzocycloheptapyridines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48594 name: biindole synonym: "biindoles" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:48595 name: 5'-S-methyl-5'-thioinosine synonym: "5'-deoxy-5'-(methylsulfanyl)inosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-ol" RELATED [ChEBI:] synonym: "C11H14N4O4S" RELATED FORMULA [ChEBI:] synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXYLOXCSJFJFKA-CDCLIGCADL" RELATED InChIKey [ChEBI:] xref: Beilstein:9643240 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17596 ! inosine [Term] id: CHEBI:48596 name: triphenylsulfonium def: "A sulfonium compound that has formula C18H15S." [] synonym: "C18H15S" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H15S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOQLWBIJZDHET-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "triphenylsulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylsulfonium(1+)" RELATED [ChEBI:] xref: Beilstein:1881698 "Beilstein Registry Number" xref: Gmelin:262627 "Gmelin Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:26830 ! sulfonium compound [Term] id: CHEBI:48597 name: arsenate(2-) def: "An arsenate ion that has formula AsHO4." [] synonym: "[AsO3(OH)](2-)" RELATED [IUPAC:] synonym: "AsHO4" RELATED FORMULA [ChEBI:] synonym: "HAsO4(2-)" RELATED [IUPAC:] synonym: "hydrogen arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2/fAsHO4/h2H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-ZBNSPISCCM" RELATED InChIKey [ChEBI:] synonym: "O[As]([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:2292 "Gmelin Registry Number" is_a: CHEBI:22629 ! arsenate ion relationship: is_conjugate_acid_of CHEBI:29125 ! arsenate(3-) relationship: is_conjugate_base_of CHEBI:48600 ! arsenate(1-) [Term] id: CHEBI:48598 name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium def: "A thiophenium compound that has formula C12H15OS." [] synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMMIZNKPCLNGSS-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "O=C(C[S+]1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1427839 "Beilstein Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:48599 ! thiophenium compound [Term] id: CHEBI:48599 name: thiophenium compound synonym: "thiophenium compound" EXACT [ChEBI:] synonym: "thiophenium compounds" RELATED [ChEBI:] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:48600 name: arsenate(1-) def: "An arsenate ion that has formula AsH2O4." [] synonym: "[AsO2(OH)2](-)" RELATED [IUPAC:] synonym: "AsH2O4" RELATED FORMULA [ChEBI:] synonym: "dihydrogen arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO4(-)" RELATED [IUPAC:] synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1/fAsH2O4/h2-3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJHGAFSJWGLOIV-ZKHDZVIJCC" RELATED InChIKey [ChEBI:] synonym: "O[As](O)([O-])=O" RELATED SMILES [ChEBI:] xref: Gmelin:2293 "Gmelin Registry Number" is_a: CHEBI:22629 ! arsenate ion relationship: is_conjugate_acid_of CHEBI:48597 ! arsenate(2-) relationship: is_conjugate_base_of CHEBI:18231 ! arsenic acid [Term] id: CHEBI:48601 name: carnitinamide chloride def: "An organic chloride salt that has formula C7H17N2O2.Cl." [] synonym: "(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride" RELATED [ChemIDplus:] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" RELATED [IUPAC:] synonym: "[Cl-].C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "Bicarnesine" RELATED [ChemIDplus:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-JKIPEYGXCW" RELATED InChIKey [ChEBI:] xref: Beilstein:4163618 "Beilstein Registry Number" xref: ChemIDplus:461-05-2 "CAS Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:48604 ! carnitinamide [Term] id: CHEBI:48602 name: (R)-carnitinamide chloride def: "A carnitinamide chloride that has formula C7H17N2O2.Cl." [] synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m1./s1/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-KDPZRTPSDM" RELATED InChIKey [ChEBI:] synonym: "L-carnitinamide chloride" RELATED [ChEBI:] xref: Beilstein:5779458 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:48601 ! carnitinamide chloride relationship: has_part CHEBI:17159 ! (R)-carnitinamide relationship: is_enantiomer_of CHEBI:48603 ! (S)-carnitinamide chloride [Term] id: CHEBI:48603 name: (S)-carnitinamide chloride def: "A carnitinamide chloride that has formula C7H17N2O2.Cl." [] synonym: "(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].C[N+](C)(C)C[C@@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:] synonym: "D-carnitinamide chloride" RELATED [ChEBI:] synonym: "InChI=1/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m0./s1/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MVOVUKIZAZCBRK-CYIANBRNDY" RELATED InChIKey [ChEBI:] xref: Beilstein:5779459 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:48601 ! carnitinamide chloride relationship: has_part CHEBI:50447 ! (S)-carnitinamide relationship: is_enantiomer_of CHEBI:48602 ! (R)-carnitinamide chloride [Term] id: CHEBI:48604 name: carnitinamide def: "A carboxamide that has formula C7H17N2O2." [] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/fC7H17N2O2/h8H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIXGIMKELMNGH-UNDOQCEGCL" RELATED InChIKey [ChEBI:] xref: Beilstein:4130616 "Beilstein Registry Number" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:48605 name: (fluoren-9-ylmethoxy)carbonyl group synonym: "(9H-fluoren-9-ylmethoxy)carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O2" RELATED FORMULA [ChEBI:] synonym: "fluorenylmethoxycarbonyl group" RELATED [ChEBI:] synonym: "FMOC" RELATED [ChEBI:] synonym: "Fmoc group" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: has_role CHEBI:51087 ! protecting group relationship: is_substituent_group_from CHEBI:48606 ! fluoren-9-ylmethyl hydrogen carbonate [Term] id: CHEBI:48606 name: fluoren-9-ylmethyl hydrogen carbonate def: "A carbonate ester that has formula C15H12O3." [] synonym: "9H-fluoren-9-ylmethyl hydrogen carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C1(COC(O)=O)c2ccccc2-c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGIVSGPRGVABAB-WYUMXYHSCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:9769076 "Beilstein Registry Number" is_a: CHEBI:46722 ! carbonate ester [Term] id: CHEBI:48607 name: lithium chloride alt_id: CHEBI:281856 def: "A metal chloride salt with a Li(+) counterion." [] synonym: "[Li+].[Cl-]" RELATED SMILES [ChEBI:] synonym: "chlorure de lithium" RELATED [NIST Chemistry WebBook:] synonym: "ClLi" RELATED FORMULA [ChEBI:] synonym: "cloruro de litio" RELATED [ChEBI:] synonym: "InChI=1/ClH.Li/h1H;/q;+1/p-1/fCl.Li/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGKDLIKAYFUFQ-HPRMROJMCO" RELATED InChIKey [ChEBI:] synonym: "LiCl" RELATED [IUPAC:] synonym: "lithii chloridum" RELATED [ChEBI:] synonym: "lithium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithiumchlorid" RELATED [ChEBI:] xref: ChemIDplus:7447-41-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7447-41-8 "CAS Registry Number" is_a: CHEBI:35478 ! lithium salt is_a: CHEBI:36093 ! inorganic chloride salt relationship: has_role CHEBI:35477 ! antimanic drug [Term] id: CHEBI:48608 name: 1,5-dimethylnaphthalene alt_id: CHEBI:423171 def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,5-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2c(C)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SDDBCEWUYXVGCQ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:2039843 "Beilstein Registry Number" xref: ChemIDplus:571-61-9 "CAS Registry Number" xref: NIST Chemistry WebBook:571-61-9 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:48609 name: 1,4-dimethylnaphthalene alt_id: CHEBI:422421 def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,4-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=APQSQLNWAIULLK-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2039842 "Beilstein Registry Number" xref: ChemIDplus:571-58-4 "CAS Registry Number" xref: NIST Chemistry WebBook:571-58-4 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:48610 name: 1,8-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,8-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2cccc(C)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XAABPYINPXYOLM-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2039841 "Beilstein Registry Number" xref: ChemIDplus:569-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:569-41-5 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:48611 name: pyrrolecarboxamide synonym: "pyrrolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:48612 name: 1,7-dimethylnaphthalene alt_id: CHEBI:422238 def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2cccc(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPUWFVKLHHEKGV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:2039377 "Beilstein Registry Number" xref: ChemIDplus:575-37-1 "CAS Registry Number" xref: NIST Chemistry WebBook:575-37-1 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:48613 name: amidopiperidine synonym: "amidopiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:48614 name: 1,3-dimethylnaphthalene alt_id: CHEBI:422239 def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "1,3-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QHJMFSMPSZREIF-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:2039378 "Beilstein Registry Number" xref: ChemIDplus:575-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:575-41-7 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:48615 name: 2,3-dimethylnaphthalene def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "2,3-dimethylnaphthalene" EXACT [ChEBI:] synonym: "2,3-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2ccccc2cc1C" RELATED SMILES [ChEBI:] synonym: "Guajen" RELATED [ChemIDplus:] synonym: "InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWGUMAYGTYQSGA-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1852621 "Beilstein Registry Number" xref: ChemIDplus:581-40-8 "CAS Registry Number" xref: NIST Chemistry WebBook:581-40-8 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:48616 name: benzoxathiine synonym: "benzoxathiines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48617 name: 5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48590 ! hydroxypiperidine [Term] id: CHEBI:48618 name: tricycloalkane synonym: "tricycloalkanes" RELATED [ChEBI:] is_a: CHEBI:38032 ! carbotricyclic compound [Term] id: CHEBI:48619 name: thioglycolate ester synonym: "thioglycolate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30065 ! thioglycolic acid [Term] id: CHEBI:48620 name: sulfanylpiperidine synonym: "sulfanylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48621 name: Sep-tRNA(Sec) synonym: "O-phospho-L-seryl-tRNA(Sec)" RELATED [UniProt:] synonym: "SerP-tRNA(Sec)" RELATED [ChEBI:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:13170 ! Ser-tRNA(Sec) [Term] id: CHEBI:48622 name: pGpG def: "A 5'-phospho-(3'->5')-dinucleotide that has formula C20H26N10O15P2." [] synonym: "5'-O-phosphonoguanylyl-(3'->5')-guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N10O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/f/h27-28,36-37,39H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHOHLFQOXAZHX-ACWLQHNQDY" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "pG-G" RELATED [CBN:] xref: Beilstein:955515 "Beilstein Registry Number" is_a: CHEBI:48638 ! 5'-phospho-(3'->5')-dinucleotide relationship: is_conjugate_acid_of CHEBI:58754 ! pGpG(3-) [Term] id: CHEBI:48623 name: 2,6-dichlorobenzoic acid alt_id: CHEBI:288108 def: "A chlorobenzoic acid that has formula C7H4Cl2O2." [] synonym: "2,6-dichlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4Cl2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRUDNSFOFOQZDA-KZFATGLACC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:973858 "Beilstein Registry Number" xref: ChemIDplus:50-30-6 "CAS Registry Number" xref: NIST Chemistry WebBook:50-30-6 "CAS Registry Number" is_a: CHEBI:23134 ! chlorobenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:48624 ! 2,6-dichlorobenzoate [Term] id: CHEBI:48624 name: 2,6-dichlorobenzoate def: "A chlorobenzoate that has formula C7H3Cl2O2." [] synonym: "2,6-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1/fC7H3Cl2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRUDNSFOFOQZDA-AJRJNXLJCT" RELATED InChIKey [ChEBI:] xref: Beilstein:3667228 "Beilstein Registry Number" is_a: CHEBI:23133 ! chlorobenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:48623 ! 2,6-dichlorobenzoic acid [Term] id: CHEBI:48625 name: 2,6-dichlorobenzoyl group synonym: "2,6-dichlorobenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:48623 ! 2,6-dichlorobenzoic acid [Term] id: CHEBI:48626 name: pyranoindolizinoquinoline synonym: "pyranoindolizinoquinolines" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:48627 name: bipiperidinecarboxylate ester synonym: "bipiperidinecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:48576 ! bipiperidines [Term] id: CHEBI:48628 name: tetrazolopyridine synonym: "tetrazolopyridines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48629 name: iminopiperidine synonym: "iminopiperidines" RELATED [ChEBI:] is_a: CHEBI:24783 ! imine is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48630 name: piperidinecarboxylate ester synonym: "piperidinecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:48631 name: pyridocarbazole synonym: "pyridocarbazoles" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:48632 name: 2,7-dimethylnaphthalene alt_id: CHEBI:422977 def: "A dimethylnaphthalene that has formula C12H12." [] synonym: "2,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-DMN" RELATED [Patent:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2ccc(C)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQYSMQNJLZKPS-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1852737 "Beilstein Registry Number" xref: ChemIDplus:582-16-1 "CAS Registry Number" xref: NIST Chemistry WebBook:582-16-1 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 ! dimethylnaphthalene [Term] id: CHEBI:48633 name: piperidinium ion synonym: "piperidinium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48634 name: pyridylpiperidine synonym: "pyridylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:48585 ! heteroarylpiperidine [Term] id: CHEBI:48635 name: fumagillin alt_id: CHEBI:148859 alt_id: CHEBI:48534 alt_id: CHEBI:5189 def: "An organooxygen heterocyclic antibiotic that has formula C26H34O7." [] synonym: "(2E,4E,6E,8E)-10-({(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6,8-decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2,5)oct-6-yl ester" RELATED [ChemIDplus:] synonym: "[H][C@@]1([C@H](OC)[C@@H](CC[C@]11CO1)OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O)[C@@]1(C)O[C@@H]1CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C26H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fugillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "fumagilina" RELATED INN [ChEBI:] synonym: "fumagilina" RELATED INN [ChemIDplus:] synonym: "Fumagillin" EXACT [KEGG COMPOUND:] synonym: "fumagilline" RELATED INN [ChemIDplus:] synonym: "fumagillinum" RELATED INN [ChemIDplus:] synonym: "Fumidil" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGGMYCMLYOUNGM-DOZIWYQRDW" RELATED InChIKey [ChEBI:] xref: Beilstein:5360220 "Beilstein Registry Number" xref: ChemIDplus:23110-15-8 "CAS Registry Number" xref: DrugBank:DB02640 "DrugBank" xref: KEGG COMPOUND:23110-15-8 "CAS Registry Number" xref: KEGG COMPOUND:C09668 "KEGG COMPOUND" xref: Patent:US2652356 "Patent" xref: Patent:US2803586 "Patent" is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic is_a: CHEBI:37948 ! oxaspiro compound relationship: has_functional_parent CHEBI:324935 ! fumagillol relationship: has_functional_parent CHEBI:49057 ! (all-E)-deca-2,4,6,8-tetraenedioic acid relationship: has_role CHEBI:48422 ! angiogenesis inhibitor [Term] id: CHEBI:48637 name: (3'->5')-dinucleotide is_a: CHEBI:47885 ! dinucleotide [Term] id: CHEBI:48638 name: 5'-phospho-(3'->5')-dinucleotide is_a: CHEBI:48637 ! (3'->5')-dinucleotide [Term] id: CHEBI:48639 name: N-(2-hydroxyethyl)-4-methoxy-3-nitroaniline def: "A substituted 2-nitroanisole that has formula C9H12N2O4." [] synonym: "2-[(4-methoxy-3-nitrophenyl)amino]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitro-N-hydroxyethyl-p-anisidine" RELATED [ChEBI:] synonym: "C9H12N2O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NCCO)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGANLZMZHWJPFY-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:48727 ! substituted 2-nitroanisole [Term] id: CHEBI:48640 name: N-(3-hydroxypropyl)-4-methoxy-3-nitroaniline def: "A substituted 2-nitroanisole that has formula C10H14N2O4." [] synonym: "3-[(4-methoxy-3-nitrophenyl)amino]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitro-N-hydroxyethyl-p-anisidine" RELATED [ChEBI:] synonym: "C10H14N2O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NCCCO)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTHZXDQMYZKRAP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:48727 ! substituted 2-nitroanisole [Term] id: CHEBI:48641 name: 3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one def: "A substituted 2-nitroanisole that has formula C10H10N2O5." [] synonym: "3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidine-2-one" RELATED [Patent:] synonym: "C10H10N2O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NGTSNDUVTGWBIZ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:38329 ! oxazolidines is_a: CHEBI:48727 ! substituted 2-nitroanisole [Term] id: CHEBI:486417 name: S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate def: "A thioester formed by condensation of (2S,3R)-3-hydroxy-2-methylpentanoic acid with N-(2-sulfanylethyl)acetamide." [] synonym: "(2S,3R)-S-2-acetamidoethyl 3-hydroxy-2-methylpentanethioate" RELATED [ChEMBL:] synonym: "C10H19NO3S" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFOFOJMLEBUWJQ-MWXBQNGFDQ" RELATED InChIKey [ChEBI:] synonym: "SS-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51277 ! thioester is_a: CHEBI:55385 ! diketide [Term] id: CHEBI:48642 name: 4-fluoro-3-nitroaniline def: "A nitroaniline that has formula C6H5FN2O2." [] synonym: "3-Nitro-4-fluoroaniline" RELATED [ChemIDplus:] synonym: "4-Fluoro-3-nitro-aniline" RELATED [Patent:] synonym: "4-fluoro-3-nitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Fluoro-3-nitrobenzenamine" RELATED [ChemIDplus:] synonym: "C6H5FN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LLIOADBCFIXIEU-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(F)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:2210199 "Beilstein Registry Number" xref: ChemIDplus:364-76-1 "CAS Registry Number" xref: Patent:EP1852414 "Patent" is_a: CHEBI:25550 ! nitroaniline is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:48643 name: trans-2-hydroxypenta-2,4-dienoic acid def: "A 2-hydroxypenta-2,4-dienoic acid that has formula C5H6O3." [] synonym: "(2Z)-2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHTQQDXPNUTMNB-OKNCDVIEDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(\\O)=C\\C=C" RELATED SMILES [ChEBI:] xref: Beilstein:6591291 "Beilstein Registry Number" is_a: CHEBI:18355 ! 2-hydroxypenta-2,4-dienoic acid [Term] id: CHEBI:48645 name: beta-L-sorbopyranose def: "A L-sorbopyranose that has formula C6H12O6." [] synonym: "beta-L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-FSIIMWSLBQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1423187 "Beilstein Registry Number" xref: Gmelin:747259 "Gmelin Registry Number" is_a: CHEBI:48649 ! L-sorbopyranose relationship: is_enantiomer_of CHEBI:48678 ! beta-D-sorbopyranose [Term] id: CHEBI:48646 name: L-sorbofuranose def: "A sorbofuranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-AMVSKUEXBN" RELATED InChIKey [ChEBI:] synonym: "L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2206306 "Beilstein Registry Number" is_a: CHEBI:17266 ! L-sorbose is_a: CHEBI:48680 ! sorbofuranose [Term] id: CHEBI:48647 name: alpha-L-sorbofuranose def: "A L-sorbofuranose that has formula C6H12O6." [] synonym: "alpha-L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-BGPJRJDNBG" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680733 "Beilstein Registry Number" is_a: CHEBI:48646 ! L-sorbofuranose relationship: is_enantiomer_of CHEBI:48672 ! alpha-D-sorbofuranose [Term] id: CHEBI:48648 name: beta-L-sorbofuranose def: "A L-sorbofuranose that has formula C6H12O6." [] synonym: "beta-L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-FSIIMWSLBJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680730 "Beilstein Registry Number" is_a: CHEBI:48646 ! L-sorbofuranose relationship: is_enantiomer_of CHEBI:48673 ! beta-D-sorbofuranose [Term] id: CHEBI:48649 name: L-sorbopyranose alt_id: CHEBI:48644 alt_id: CHEBI:6306 def: "A sorbopyranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-AMVSKUEXBU" RELATED InChIKey [ChEBI:] synonym: "L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Sorbose" RELATED [KEGG COMPOUND:] synonym: "L-xylo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2689728 "Beilstein Registry Number" xref: Gmelin:218565 "Gmelin Registry Number" xref: KEGG COMPOUND:C00247 "KEGG COMPOUND" is_a: CHEBI:17266 ! L-sorbose is_a: CHEBI:48679 ! sorbopyranose [Term] id: CHEBI:48650 name: 1,5-dimethyltetralin synonym: "1,2,3,4-tetrahydro-1,5-dimethylnaphthalene" RELATED [ChEBI:] synonym: "1,5-dimethyl-1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-DMT" RELATED [Patent:] synonym: "C12H16" RELATED FORMULA [ChEBI:] synonym: "CC1CCCc2c(C)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BMADLDGHUBLVMQ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:3233494 "Beilstein Registry Number" xref: ChemIDplus:21564-91-0 "CAS Registry Number" xref: Patent:EP1849758 "Patent" relationship: has_parent_hydride CHEBI:35008 ! tetralin [Term] id: CHEBI:48651 name: 2-(pent-4-enyl)toluene def: "An alkenyltoluene that has formula C12H16." [] synonym: "1-methyl-2-(pent-4-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(o-tolyl)-1-pentene" RELATED [Patent:] synonym: "5-ortho-tolylpentene" RELATED [Patent:] synonym: "5-OTP" RELATED [Patent:] synonym: "C12H16" RELATED FORMULA [ChEBI:] synonym: "Cc1ccccc1CCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OUCFBYVNDQNAHD-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2241318 "Beilstein Registry Number" xref: Patent:EP1849758 "Patent" is_a: CHEBI:48725 ! alkenyltoluene [Term] id: CHEBI:48652 name: 1,3-thiazolemonocarboxylic acid synonym: "1,3-thiazolemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:48653 name: thienothiophene synonym: "thienothiophenes" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48654 name: pyrazolylpiperidine synonym: "pyrazolylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:48585 ! heteroarylpiperidine [Term] id: CHEBI:48655 name: pyrroloimidazole synonym: "pyrroloimidazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48656 name: N-carbamimidoylpiperidine synonym: "N-carbamimidoylpiperidines" RELATED [ChEBI:] is_a: CHEBI:24436 ! guanidines is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48657 name: L-xylo-hexos-2-ulose def: "A xylo-hexos-2-ulose that has formula C6H10O6." [] synonym: "(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "2-dehydro-L-gulose" RELATED [IUBMB:] synonym: "[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCNMIDLYWOTSGK-KVQBGUIXBY" RELATED InChIKey [ChEBI:] synonym: "L-sorbosone" RELATED [IUBMB:] synonym: "L-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1725426 "Beilstein Registry Number" is_a: CHEBI:48664 ! xylo-hexos-2-ulose relationship: is_enantiomer_of CHEBI:48666 ! D-xylo-hexos-2-ulose [Term] id: CHEBI:48658 name: 2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid def: "A biphenylyl carboxylic acid that has formula C24H20F4O3." [] synonym: "2-(5-(4-fluorophenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid" RELATED [Patent:] synonym: "2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20F4O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=KAWUMBNUWGJBOH-PKRZOPRNCM" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48660 ! biphenylyl carboxylic acid relationship: has_role CHEBI:48668 ! gamma secretase modulator [Term] id: CHEBI:48659 name: 2-[5-phenoxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid def: "A biphenylyl carboxylic acid that has formula C24H21F3O3." [] synonym: "2-(5-(phenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid" RELATED [Patent:] synonym: "2-[5-phenoxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUKWJJUIYSFQHR-LBOYIXSDCU" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48660 ! biphenylyl carboxylic acid relationship: has_role CHEBI:48668 ! gamma secretase modulator [Term] id: CHEBI:4866 name: 17beta-estradiol 3-sulfate def: "A steroid sulfate that has formula C18H24O5S." [] synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21" RELATED SMILES [ChEBI:] synonym: "C18H24O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "estradiol 3-sulphate" RELATED [ChemIDplus:] synonym: "Estradiol-17beta 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "estradiol-3-sulfate" RELATED [ChemIDplus:] synonym: "InChI=1/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZIGLSSUDXBTLJ-UELNCLFHDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3220773 "Beilstein Registry Number" xref: ChemIDplus:481-96-9 "CAS Registry Number" xref: KEGG COMPOUND:C08357 "KEGG COMPOUND" xref: LIPID MAPS:LMST05020005 "LIPID MAPS instance" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:48660 name: biphenylyl carboxylic acid synonym: "biphenyl carboxylic acids" RELATED [ChEBI:] synonym: "biphenylyl carboxylic acid" EXACT [ChEBI:] synonym: "biphenylyl carboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:48661 name: 4-fluorophenylboronic acid alt_id: CHEBI:334856 def: "An organofluorine compound that has formula C6H6BFO2." [] synonym: "(4-fluorophenyl)boranediol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-fluorophenyl)boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-fluorophenyl)dihydroxyborane" RELATED [ChEBI:] synonym: "C6H6BFO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LBUNNMJLXWQQBY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "OB(O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "p-fluorobenzeneboronic acid" RELATED [ChEBI:] synonym: "p-fluorophenylboronic acid" RELATED [ChEBI:] xref: Beilstein:2829653 "Beilstein Registry Number" xref: Patent:EP1849762 "Patent" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:44923 ! phenylboronic acid [Term] id: CHEBI:48662 name: ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate def: "A biphenylyl carboxylate ester that has formula C24H21F3O3." [] synonym: "(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester" RELATED [Patent:] synonym: "C24H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "ethyl [5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BXQYJDWWXUUYCC-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48663 ! biphenylyl carboxylate ester relationship: has_part CHEBI:48508 ! benzyloxy group [Term] id: CHEBI:48663 name: biphenylyl carboxylate ester synonym: "biphenyl carboxylic esters" RELATED [ChEBI:] synonym: "biphenylyl carboxylate ester" EXACT [ChEBI:] synonym: "biphenylyl carboxylate esters" RELATED [ChEBI:] synonym: "biphenylyl carboxylic ester" RELATED [ChEBI:] synonym: "biphenylyl carboxylic esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:48664 name: xylo-hexos-2-ulose synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "rel-(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "sorbosone" RELATED [ChemIDplus:] synonym: "xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "xylo-hexosulose" RELATED [ChemIDplus:] xref: ChemIDplus:25990-59-4 "CAS Registry Number" is_a: CHEBI:33921 ! ketoaldohexose [Term] id: CHEBI:48665 name: ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate def: "A biphenylyl carboxylate ester that has formula C27H27F3O3." [] synonym: "2-(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester" RELATED [Patent:] synonym: "C27H27F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FPNCIWGMSIVXLX-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48663 ! biphenylyl carboxylate ester relationship: has_part CHEBI:48508 ! benzyloxy group [Term] id: CHEBI:48666 name: D-xylo-hexos-2-ulose def: "A xylo-hexos-2-ulose that has formula C6H10O6." [] synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "[H]C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "D-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCNMIDLYWOTSGK-SRQIZXRXBW" RELATED InChIKey [ChEBI:] xref: Beilstein:9048545 "Beilstein Registry Number" is_a: CHEBI:48664 ! xylo-hexos-2-ulose relationship: is_enantiomer_of CHEBI:48657 ! L-xylo-hexos-2-ulose [Term] id: CHEBI:48667 name: ethyl 2-[5-hydroxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate def: "A biphenylyl carboxylate ester that has formula C20H21F3O3." [] synonym: "2-(5-hydroxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester" RELATED [Patent:] synonym: "C20H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "ethyl 2-[5-hydroxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DGINQAZHBVGROK-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48663 ! biphenylyl carboxylate ester [Term] id: CHEBI:486676 name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine alt_id: CHEBI:39902 is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:46901 ! N-arylimidazole is_a: CHEBI:48535 ! aryloxypyrimidine [Term] id: CHEBI:486677 name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine alt_id: CHEBI:39831 is_a: CHEBI:38298 ! benzodioxoles is_a: CHEBI:46901 ! N-arylimidazole is_a: CHEBI:48535 ! aryloxypyrimidine [Term] id: CHEBI:48668 name: gamma secretase modulator def: "A modulator of gamma secretase, one of the three endopeptidases that are specific for amyloid protein precursor and which have been identified based upon the region of the amyloid protein precursor which they cleave." [] synonym: "Gamma-secretase modulator" RELATED [ChEBI:] is_a: CHEBI:35224 ! effector [Term] id: CHEBI:48669 name: tranexamic acid alt_id: CHEBI:173547 alt_id: CHEBI:32252 alt_id: CHEBI:40715 alt_id: CHEBI:48421 def: "A monocarboxylic acid that has formula C8H15NO2." [] synonym: "acide tranexamique" RELATED INN [ChemIDplus:] synonym: "acido tranexamico" RELATED INN [ChemIDplus:] synonym: "acidum tranexamicum" RELATED INN [ChemIDplus:] synonym: "C8H15NO2" RELATED FORMULA [KEGG DRUG:] synonym: "Cyklokapron" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYDJEQRTZSCIOI-DWWKIQHVDU" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1CC[C@@H](CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Tranexamic acid" EXACT [KEGG DRUG:] synonym: "tranexamic acid" RELATED INN [ChemIDplus:] synonym: "Tranexamsaeure" RELATED [ChemIDplus:] synonym: "tranexmic acid" RELATED [DrugBank:] synonym: "Tranhexamic acid" RELATED [DrugBank:] synonym: "Trans AMCHA" RELATED [DrugBank:] synonym: "trans-4-(aminomethyl)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-(aminomethyl)cyclohexanecarboxylic acid" RELATED [ChemIDplus:] synonym: "TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "trans-Amcha" RELATED [DrugBank:] synonym: "trans-Tranexamic acid" RELATED [DrugBank:] xref: Beilstein:2207452 "Beilstein Registry Number" xref: ChemIDplus:1197-18-8 "CAS Registry Number" xref: DrugBank:DB00302 "DrugBank" xref: KEGG DRUG:D01136 "KEGG DRUG" xref: Patent:NL6503605 "Patent" xref: Patent:US3499925 "Patent" xref: PDBeChem:AMH "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid relationship: has_role CHEBI:48675 ! antifibrinolytic drug relationship: has_role CHEBI:50248 ! hematologic agent [Term] id: CHEBI:48670 name: D-sorbofuranose def: "A sorbofuranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-IANNHFEVBU" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8484532 "Beilstein Registry Number" is_a: CHEBI:17317 ! D-sorbose is_a: CHEBI:48680 ! sorbofuranose [Term] id: CHEBI:48672 name: alpha-D-sorbofuranose def: "A D-sorbofuranose that has formula C6H12O6." [] synonym: "alpha-D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-MOJAZDJTBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5246276 "Beilstein Registry Number" is_a: CHEBI:48670 ! D-sorbofuranose relationship: is_enantiomer_of CHEBI:48647 ! alpha-L-sorbofuranose [Term] id: CHEBI:48673 name: beta-D-sorbofuranose def: "A D-sorbofuranose that has formula C6H12O6." [] synonym: "beta-D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-JGWLITMVBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3588375 "Beilstein Registry Number" is_a: CHEBI:48670 ! D-sorbofuranose relationship: is_enantiomer_of CHEBI:48648 ! beta-L-sorbofuranose [Term] id: CHEBI:48674 name: D-sorbopyranose def: "A sorbopyranose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-IANNHFEVBB" RELATED InChIKey [ChEBI:] synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5730128 "Beilstein Registry Number" xref: Gmelin:603861 "Gmelin Registry Number" is_a: CHEBI:17317 ! D-sorbose is_a: CHEBI:48679 ! sorbopyranose [Term] id: CHEBI:486742 name: 6-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine alt_id: CHEBI:44081 is_a: CHEBI:26399 ! purine ribonucleoside is_a: CHEBI:35666 ! thiopurine [Term] id: CHEBI:48675 name: antifibrinolytic drug def: "A drug that prevent fibrinolysis or lysis of a blood clot or thrombus." [] synonym: "antifibrinolytic agent" RELATED [ChEBI:] synonym: "antifibrinolytic agents" RELATED [ChEBI:] synonym: "antifibrinolytic drugs" RELATED [ChEBI:] is_a: CHEBI:48676 ! fibrin modulating drug [Term] id: CHEBI:48676 name: fibrin modulating drug def: "A drug that affects the function of fibrin in blood coagulation." [] synonym: "fibrin modulating agent" RELATED [ChEBI:] synonym: "fibrin modulating agents" RELATED [ChEBI:] synonym: "fibrin modulating drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:48677 name: alpha-D-sorbopyranose def: "A D-sorbopyranose that has formula C6H12O6." [] synonym: "alpha-D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-MOJAZDJTBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907320 "Beilstein Registry Number" is_a: CHEBI:48674 ! D-sorbopyranose relationship: is_enantiomer_of CHEBI:10295 ! alpha-L-sorbopyranose [Term] id: CHEBI:48678 name: beta-D-sorbopyranose def: "A D-sorbopyranose that has formula C6H12O6." [] synonym: "beta-D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-JGWLITMVBS" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1423188 "Beilstein Registry Number" is_a: CHEBI:48674 ! D-sorbopyranose relationship: is_enantiomer_of CHEBI:48645 ! beta-L-sorbopyranose [Term] id: CHEBI:48679 name: sorbopyranose is_a: CHEBI:27922 ! sorbose [Term] id: CHEBI:4868 name: estramustine alt_id: CHEBI:156231 alt_id: CHEBI:553536 alt_id: CHEBI:581207 synonym: "(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21" RELATED SMILES [ChEBI:] synonym: "Estradiol 3-(N,N-bis(2-chloroethyl)carbamate)" RELATED [ChemIDplus:] synonym: "estramustina" RELATED INN [ChEBI:] synonym: "estramustine" RELATED INN [ChEBI:] synonym: "Estramustine" EXACT [KEGG COMPOUND:] synonym: "estramustinum" RELATED INN [ChEBI:] synonym: "InChI=1/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRPJXPJMRWBBIH-RBRWEJTLBB" RELATED InChIKey [ChEBI:] xref: Beilstein:5637599 "Beilstein Registry Number" xref: ChemIDplus:2998-57-4 "CAS Registry Number" xref: DrugBank:DB01196 "DrugBank" xref: KEGG COMPOUND:C11228 "KEGG COMPOUND" xref: KEGG DRUG:D04066 "KEGG DRUG" xref: LIPID MAPS:LMST02010038 "LIPID MAPS instance" xref: Patent:BE646319 "Patent" xref: Patent:US3299104 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:48680 name: sorbofuranose is_a: CHEBI:27922 ! sorbose [Term] id: CHEBI:48681 name: 2,3-dihydroxycinnamic acid def: "A hydroxycinnamic acid that has formula C9H8O4." [] synonym: "2,3-Dihydroxycinnamic acid" EXACT [ChemIDplus:] synonym: "3-(2,3-dihydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(2,3-dihydroxyphenyl)acrylic acid" RELATED [IUPAC:] synonym: "3-(2,3-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1cccc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SIUKXCMDYPYCLH-WXRBYKJCCM" RELATED InChIKey [ChEBI:] xref: Beilstein:2937928 "Beilstein Registry Number" xref: ChemIDplus:31082-90-3 "CAS Registry Number" is_a: CHEBI:24689 ! hydroxycinnamic acid relationship: has_functional_parent CHEBI:27386 ! cinnamic acid [Term] id: CHEBI:48682 name: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol def: "A cyclohexenylalkanol that has formula C16H26O." [] synonym: "1-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol" RELATED [Patent:] synonym: "1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPPFYUIXLQODFZ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:48836 ! cyclohexenylalkanol relationship: has_parent_hydride CHEBI:49155 ! cyclopentene relationship: has_part CHEBI:48885 ! campholenic cyclohexenyl group relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48683 name: piperazinecarboxylic acid synonym: "piperazinecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26144 ! piperazines [Term] id: CHEBI:48684 name: benzothiazepine synonym: "benzothiazepines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48685 name: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol def: "A cyclohexenylalkanol that has formula C16H26O." [] synonym: "1-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol" RELATED [Patent:] synonym: "1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KKFBUXJYSHZSPC-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:48836 ! cyclohexenylalkanol relationship: has_parent_hydride CHEBI:49155 ! cyclopentene relationship: has_part CHEBI:48885 ! campholenic cyclohexenyl group relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:486854 name: 6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol alt_id: CHEBI:43768 is_a: CHEBI:25392 ! naphthols is_a: CHEBI:48737 ! N-oxyethylpiperidine [Term] id: CHEBI:48686 name: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone def: "A ketone that has formula C16H24O." [] synonym: "1-[4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon" RELATED [Patent:] synonym: "1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JASOUWGPTSAWIG-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17087 ! ketone relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:48687 name: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone def: "A ketone that has formula C16H24O." [] synonym: "1-[3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon" RELATED [Patent:] synonym: "1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HACJETWNWTXEIC-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17087 ! ketone relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:48688 name: 4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde def: "An aldehyde that has formula C15H22O." [] synonym: "4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd" RELATED [Patent:] synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HPLBAXHYNYHWIT-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17478 ! aldehyde relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:48689 name: 3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde def: "An aldehyde that has formula C15H22O." [] synonym: "3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd" RELATED [Patent:] synonym: "3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UHFUWRDULSRXQB-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17478 ! aldehyde relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:48690 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid that has formula C9H12O4." [] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RKDFGWAXBBGKMR-LUPCCAALDU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:48691 ! 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid relationship: is_enantiomer_of CHEBI:10472 ! 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid [Term] id: CHEBI:48691 name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid" EXACT [UniProt:] synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:48692 name: [4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol def: "A cyclohexenylalkanol that has formula C15H24O." [] synonym: "[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol" RELATED [Patent:] synonym: "[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC(CO)CC2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQIOPWXEFQXMSF-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:48836 ! cyclohexenylalkanol relationship: has_parent_hydride CHEBI:49155 ! cyclopentene relationship: has_part CHEBI:48885 ! campholenic cyclohexenyl group relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48693 name: [3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol def: "A cyclohexenylalkanol that has formula C15H24O." [] synonym: "[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol" RELATED [Patent:] synonym: "[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCCC(CO)C2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WFCYPFZTEOKUDV-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:48836 ! cyclohexenylalkanol relationship: has_parent_hydride CHEBI:49155 ! cyclopentene relationship: has_part CHEBI:48885 ! campholenic cyclohexenyl group relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48694 name: 6-(2,2,3-trimethylcyclopent-3-enyl)-1-oxaspiro[2.5]oct-5-ene def: "An oxaspiro compound that has formula C15H22O." [] synonym: "6-(2,2,3-trimethyl-cyclopent-3-enyl)-1-oxa-spiro[2.5]oct-5-en" RELATED [Patent:] synonym: "6-(2,2,3-trimethylcyclopent-3-en-1-yl)-1-oxaspiro[2.5]oct-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC3(CC2)CO3)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SRNBAOJKZYTEEY-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:37948 ! oxaspiro compound relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:48695 name: 4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene synonym: "1,5,5-Trimethyl-4-(1-methylen-allyl)-cyclopenten" RELATED [Patent:] synonym: "4-(buta-1,3-dien-2-yl)-1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C(=C)C=C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MJKUGGUMXIPHOW-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" relationship: has_parent_hydride CHEBI:39478 ! buta-1,3-diene relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:48696 name: 2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol def: "A cyclohexenylalkanol that has formula C17H28O." [] synonym: "2-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol" RELATED [Patent:] synonym: "2-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YDECBIMWSQLJGP-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:48836 ! cyclohexenylalkanol relationship: has_parent_hydride CHEBI:49155 ! cyclopentene relationship: has_part CHEBI:48885 ! campholenic cyclohexenyl group [Term] id: CHEBI:48697 name: alpha-campholenaldehyde synonym: "(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,3-trimethyl-3-cyclopentene-1-acetaldehyde" RELATED [ChemIDplus:] synonym: "2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)CC1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-Campholenaldehyde" EXACT [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "campholenic aldehyde" RELATED [ChEBI:] synonym: "InChI=1/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGCGGWYLHSJRFY-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:91819-58-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:15343 ! acetaldehyde relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:48698 name: 7alpha,24-dihydroxy-5beta-cholestan-3-one def: "A 24-hydroxy steroid that has formula C27H46O3." [] synonym: "5beta-cholestan-7alpha,24-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,24alpha-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGKQZAUZOBFLBY-YUOMIZQABM" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48699 name: 2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol def: "A cyclohexenylalkanol that has formula C17H28O." [] synonym: "2-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol" RELATED [Patent:] synonym: "2-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OKPMYXNNCIXWPF-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:48836 ! cyclohexenylalkanol relationship: has_parent_hydride CHEBI:49155 ! cyclopentene relationship: has_part CHEBI:48885 ! campholenic cyclohexenyl group relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:48700 name: 5beta-cholestane-3alpha,7alpha,24-triol def: "A 24-hydroxy steroid that has formula C27H48O3." [] synonym: "5beta-cholestan-3alpha,7alpha,24-triol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H48O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDKSIHRRZLCAGD-RESWAWEDBC" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030022 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48701 name: 7alpha,24-dihydroxycholest-4-en-3-one def: "A cholestanoid that has formula C27H44O3." [] synonym: "4-cholesten-7alpha,24-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,24-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFFHZNXDGBQZCO-XGEBBOSUBP" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50401 ! cholestanoid relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48702 name: (-)-tashiromine def: "A tashiromine that has formula C9H17NO." [] synonym: "(8R,8aS)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCN1CCC[C@H]2CO" RELATED SMILES [ChEBI:] synonym: "C9H17NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DATGBSBEMJWBMW-IUCAKERBBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3587704 "Beilstein Registry Number" xref: Beilstein:3587707 "Beilstein Registry Number" is_a: CHEBI:48703 ! tashiromine relationship: is_enantiomer_of CHEBI:48704 ! (+)-tashiromine [Term] id: CHEBI:48703 name: tashiromine synonym: "C9H17NO" RELATED FORMULA [ChEBI:] synonym: "rel-(8R,8aS)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4954563 "Beilstein Registry Number" is_a: CHEBI:38511 ! indolizidine alkaloid [Term] id: CHEBI:48704 name: (+)-tashiromine def: "A tashiromine that has formula C9H17NO." [] synonym: "(8S,8aR)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCN1CCC[C@@H]2CO" RELATED SMILES [ChEBI:] synonym: "C9H17NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DATGBSBEMJWBMW-RKDXNWHRBW" RELATED InChIKey [ChEBI:] xref: Beilstein:3587703 "Beilstein Registry Number" is_a: CHEBI:48703 ! tashiromine relationship: is_enantiomer_of CHEBI:48702 ! (-)-tashiromine [Term] id: CHEBI:48705 name: agonist def: "Substance which binds to cell receptors normally responding to naturally occurring substances and which produces a response of its own." [] synonym: "agonist" EXACT IUPAC_NAME [IUPAC:] synonym: "agonista" RELATED [ChEBI:] synonym: "agoniste" RELATED [ChEBI:] synonym: "agonists" RELATED [ChEBI:] is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:48706 name: antagonist def: "Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances." [] synonym: "antagonist" EXACT IUPAC_NAME [IUPAC:] synonym: "antagonista" RELATED [ChEBI:] synonym: "antagoniste" RELATED [ChEBI:] synonym: "antagonists" RELATED [ChEBI:] is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:48707 name: (-)-citrinin alt_id: CHEBI:566684 alt_id: CHEBI:602181 def: "A citrinin that has formula C13H14O5." [] synonym: "(3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "citrinin" RELATED [ChemIDplus:] synonym: "InChI=1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIUKKVOEOPUDV-LWJWCBDADS" RELATED InChIKey [ChEBI:] xref: Beilstein:5282243 "Beilstein Registry Number" xref: Beilstein:88597 "Beilstein Registry Number" xref: NIST Chemistry WebBook:518-75-2 "CAS Registry Number" is_a: CHEBI:48708 ! citrinin relationship: is_enantiomer_of CHEBI:48712 ! (+)-citrinin [Term] id: CHEBI:48708 name: citrinin synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "citrinine" RELATED [ChEBI:] synonym: "rel-(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:88599 "Beilstein Registry Number" is_a: CHEBI:48709 ! 8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid [Term] id: CHEBI:48709 name: 8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid alt_id: CHEBI:562233 def: "An isochromene that has formula C13H14O5." [] synonym: "8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "CC1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIUKKVOEOPUDV-WYUMXYHSCR" RELATED InChIKey [ChEBI:] xref: Beilstein:240384 "Beilstein Registry Number" is_a: CHEBI:38761 ! isochromenes [Term] id: CHEBI:48710 name: 15-cis-zeta-carotene def: "A zeta-carotene that has formula C40H60." [] synonym: "(6E,10E,12E,14E,16Z,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-KKNUEAKSBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2422356 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070085 "LIPID MAPS instance" is_a: CHEBI:27362 ! zeta-carotene [Term] id: CHEBI:48712 name: (+)-citrinin alt_id: CHEBI:545689 def: "A citrinin that has formula C13H14O5." [] synonym: "(3S,4R)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m0/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQIUKKVOEOPUDV-UUCYCZFVDL" RELATED InChIKey [ChEBI:] xref: Beilstein:88598 "Beilstein Registry Number" xref: NIST Chemistry WebBook:112245-94-0 "CAS Registry Number" is_a: CHEBI:48708 ! citrinin relationship: is_enantiomer_of CHEBI:48707 ! (-)-citrinin [Term] id: CHEBI:48713 name: 2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde def: "An enal that has formula C11H16O." [] synonym: "2-(2,2,3-trimethylcyclopent-3-en-1-yl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(=C)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "C11H16O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCZADWGNQITWFH-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "methylencamphoraldehyde" RELATED [Patent:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:51688 ! enal relationship: has_functional_parent CHEBI:15368 ! acrolein relationship: has_functional_parent CHEBI:48697 ! alpha-campholenaldehyde relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:48714 name: 7alpha,12alpha,24-trihydroxycholest-4-en-3-one def: "A 24-hydroxy steroid that has formula C27H44O4." [] synonym: "4-cholesten-7alpha,12alpha,24-triol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha,24-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZKUXZQOULZTIJ-GZQVFMGIBZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48715 name: 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one def: "A 24-hydroxy steroid that has formula C27H46O4." [] synonym: "5beta-cholestan-7alpha,12alpha,24-triol-3-one" RELATED [ChEBI:] synonym: "7alpha,24-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OESDJUYDQFBVDE-DEPJWOTIBH" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48716 name: 9,9'-di-cis-zeta-carotene def: "A zeta-carotene that has formula C40H60." [] synonym: "(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "(9-cis,9'-cis)-7,7',8,8'-tetrahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "9,9'-di-cis-zeta-carotene" EXACT [ChEBI:] synonym: "9-cis,9'-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-ZURBLSRNBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2341030 "Beilstein Registry Number" xref: ChemIDplus:72746-33-9 "CAS Registry Number" xref: KEGG COMPOUND:C15857 "KEGG COMPOUND" is_a: CHEBI:27362 ! zeta-carotene [Term] id: CHEBI:48717 name: 9,9',15-tri-cis-zeta-carotene def: "A zeta-carotene that has formula C40H60." [] synonym: "(6E,10Z,12E,14E,16Z,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "9,15,9'-tri-cis-zeta-carotene" RELATED [ChEBI:] synonym: "9-cis,9'-cis,15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C\\C=C(C)\\C=C\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:] synonym: "InChIKey=BIWLELKAFXRPDE-LMARSQGMBC" RELATED InChIKey [ChEBI:] is_a: CHEBI:27362 ! zeta-carotene [Term] id: CHEBI:48719 name: thienobenzothiophene synonym: "thienobenzothiophenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48720 name: argatroban alt_id: CHEBI:184 alt_id: CHEBI:44028 is_a: CHEBI:22440 ! alpha-N-substituted L-arginine is_a: CHEBI:26148 ! piperidinemonocarboxylic acid is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:48721 name: nitroanisole synonym: "C7H7NO3" RELATED FORMULA [ChEBI:] synonym: "nitroanisoles" RELATED [ChEBI:] is_a: CHEBI:48726 ! nitroanisoles [Term] id: CHEBI:48722 name: 2-nitroanisole alt_id: CHEBI:377228 def: "A nitroanisole that has formula C7H7NO3." [] synonym: "1-methoxy-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Nitro-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFBYEGUGFPZCNF-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "o-Nitroanisole" RELATED [ChemIDplus:] synonym: "o-Nitrophenyl methyl ether" RELATED [ChemIDplus:] xref: Beilstein:1868032 "Beilstein Registry Number" xref: ChemIDplus:91-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:91-23-6 "CAS Registry Number" is_a: CHEBI:48721 ! nitroanisole [Term] id: CHEBI:48723 name: (-)-lobeline alt_id: CHEBI:302259 alt_id: CHEBI:43901 alt_id: CHEBI:6509 def: "An optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position." [] synonym: "(-)-Lobeline" EXACT [KEGG COMPOUND:] synonym: "2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone" RELATED [ChemIDplus:] synonym: "2-(6-(beta-Hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone" RELATED [ChemIDplus:] synonym: "2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone" RELATED [PDBeChem:] synonym: "8,10-Diphenyllobelionol" RELATED [ChemIDplus:] synonym: "[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "alpha-Lobeline" RELATED [NIST Chemistry WebBook:] synonym: "C22H27NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXYUKLILVYORSK-HBMCJLEFBS" RELATED InChIKey [ChEBI:] synonym: "Inflatine" RELATED BRAND_NAME [ChemIDplus:] synonym: "Lobelin" RELATED [ChemIDplus:] synonym: "Lobelina" RELATED INN [ChemIDplus:] synonym: "LOBELINE" RELATED [PDBeChem:] synonym: "Lobeline" RELATED [KEGG COMPOUND:] synonym: "Lobelinum" RELATED INN [ChemIDplus:] synonym: "Lobnico" RELATED [NIST Chemistry WebBook:] xref: Beilstein:91532 "Beilstein Registry Number" xref: ChemIDplus:90-69-7 "CAS Registry Number" xref: KEGG COMPOUND:90-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C07475 "KEGG COMPOUND" xref: KEGG DRUG:D02364 "KEGG DRUG" xref: NIST Chemistry WebBook:90-69-7 "CAS Registry Number" xref: PDBeChem:LOB "PDBeChem" is_a: CHEBI:17087 ! ketone is_a: CHEBI:26147 ! piperidine alkaloid is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:47958 ! nicotinic agonist [Term] id: CHEBI:48724 name: piperidine N-oxide synonym: "piperidine N-oxides" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35580 ! N-oxide [Term] id: CHEBI:48725 name: alkenyltoluene synonym: "alkenyltoluene" EXACT [ChEBI:] synonym: "alkenyltoluenes" RELATED [ChEBI:] is_a: CHEBI:27024 ! toluenes [Term] id: CHEBI:48726 name: nitroanisoles is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:16579 ! anisole [Term] id: CHEBI:48727 name: substituted 2-nitroanisole synonym: "substituted 2-nitroanisoles" RELATED [ChEBI:] is_a: CHEBI:48971 ! substituted nitroanisole relationship: has_functional_parent CHEBI:48722 ! 2-nitroanisole [Term] id: CHEBI:48728 name: 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol def: "A 24-hydroxy steroid that has formula C27H48O4." [] synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24-tetrol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOMPIYLJQFTRGI-HTIJMCESBK" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030034 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48729 name: zeolite is_a: CHEBI:48730 ! aluminosilicate mineral [Term] id: CHEBI:4873 name: estropipate is_a: CHEBI:16158 ! steroid sulfate is_a: CHEBI:46849 ! piperazinium salt relationship: has_functional_parent CHEBI:17263 ! estrone [Term] id: CHEBI:48730 name: aluminosilicate mineral is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:48731 name: 5beta-cholestane-3alpha,7alpha,24,26-tetrol def: "A 24-hydroxy steroid that has formula C27H48O4." [] synonym: "5beta-cholestan-3alpha,7alpha,24,27-tetrol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,24,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOHAQNVGTABZFS-ZUMVMERMBU" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030023 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48732 name: 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol def: "A 24-hydroxy steroid that has formula C27H48O5." [] synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24,27-pentol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPKBPCHJXMSTOE-OYYINRPOBU" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030018 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48733 name: feldspar is_a: CHEBI:48730 ! aluminosilicate mineral [Term] id: CHEBI:48734 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al def: "A 26-oxo steroid that has formula C27H46O4." [] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-27-al" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O" RELATED SMILES [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDUNLMLXJUYQIN-ZUMVMERMBQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:36884 ! 26-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48735 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al def: "A 26-oxo steroid that has formula C27H46O5." [] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-27-al" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O" RELATED SMILES [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZWYIFQIBJLCBI-OYYINRPOBD" RELATED InChIKey [ChEBI:] is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:36884 ! 26-oxo steroid relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48736 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid def: "A 24-hydroxy steroid that has formula C27H46O5." [] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCVJTZAENNGXTM-IGSRFUDHDA" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030062 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48737 name: N-oxyethylpiperidine synonym: "N-oxyethylpiperidines" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48738 name: piperidinesulfonamide synonym: "piperidinesulfonamides" RELATED [ChEBI:] is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:48739 name: naphthalenecarboxamide synonym: "naphthalenecarboxamides" RELATED [ChEBI:] is_a: CHEBI:22645 ! arenecarboxamide is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:48740 name: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine def: "A UDP-glycopeptide that has formula C34H55N7O24P2." [] synonym: "C34H55N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-Lys(UDP-MurNAc-L-Ala-D-Glu)" RELATED [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1/f/h36-40,45,53,56,58H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJBCXPZQHYEFSH-PAGIPCFWDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35257 ! UDP-glycopeptide relationship: has_functional_parent CHEBI:16970 ! UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid relationship: is_conjugate_acid_of CHEBI:58755 ! N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine(3-) [Term] id: CHEBI:48741 name: beta-phellandrene alt_id: CHEBI:546332 def: "One of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic)." [] synonym: "2-p-menthadiene" RELATED [ChemIDplus:] synonym: "3-isopropyl-6-methylene-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "3-methylene-6-(1-methylethyl)cyclohexene" RELATED [ChemIDplus:] synonym: "3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropyl-1-methylene-2-cyclohexene" RELATED [ChemIDplus:] synonym: "beta-Phellandren" RELATED [ChEBI:] synonym: "beta-phellandrene" EXACT [ChEMBL:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(=C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFJQCDVYDGGFCH-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2038351 "Beilstein Registry Number" xref: ChemIDplus:555-10-2 "CAS Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:50034 ! phellandrene [Term] id: CHEBI:48742 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid def: "A 24-hydroxy steroid that has formula C27H46O6." [] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoic acid" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C27H46O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAYYTQMQTAKHRM-OOMIOMJNDR" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMST04030067 "LIPID MAPS instance" is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:4876 name: ethacrynic acid alt_id: CHEBI:102654 def: "An aromatic ether that has formula C13H12Cl2O4." [] synonym: "(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid" RELATED [ChemIDplus:] synonym: "[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide etacrynique" RELATED INN [ChemIDplus:] synonym: "acido etacrinico" RELATED INN [ChemIDplus:] synonym: "acidum etacrynicum" RELATED BRAND_NAME [ChemIDplus:] synonym: "C13H12Cl2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "Crinuryl" RELATED BRAND_NAME [DrugBank:] synonym: "Edecril" RELATED BRAND_NAME [DrugBank:] synonym: "Edecrina" RELATED BRAND_NAME [DrugBank:] synonym: "Endecril" RELATED BRAND_NAME [DrugBank:] synonym: "Etacrinic acid" RELATED [DrugBank:] synonym: "etacrynic acid" RELATED INN [KEGG DRUG:] synonym: "Ethacrynate" RELATED [DrugBank:] synonym: "Hidromedin" RELATED BRAND_NAME [DrugBank:] synonym: "Hydromedin" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=AVOLMBLBETYQHX-WYUMXYHSCB" RELATED InChIKey [ChEBI:] synonym: "Methylenebutyrylphenoxyacetic acid" RELATED [DrugBank:] synonym: "Mingit" RELATED BRAND_NAME [DrugBank:] synonym: "Otacril" RELATED BRAND_NAME [DrugBank:] synonym: "Reomax" RELATED BRAND_NAME [DrugBank:] synonym: "Taladren" RELATED BRAND_NAME [DrugBank:] synonym: "Uregit" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:1915060 "Beilstein Registry Number" xref: ChemIDplus:58-54-8 "CAS Registry Number" xref: DrugBank:DB00903 "DrugBank" xref: KEGG DRUG:58-54-8 "CAS Registry Number" xref: KEGG DRUG:D00313 "KEGG DRUG" is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:50184 ! ion transport inhibitor [Term] id: CHEBI:48765 name: dimethylarsinic acid alt_id: CHEBI:29839 alt_id: CHEBI:48764 def: "An organoarsenic compound that has formula C2H7AsO2." [] synonym: "[As(CH3)2O(OH)]" RELATED [ChEBI:] synonym: "C2H7AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(O)=O" RELATED SMILES [ChEBI:] synonym: "CACODYLIC ACID" RELATED [PDBeChem:] synonym: "dimethylarsinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGGXGZAMXPVRFZ-JLSKMEETCG" RELATED InChIKey [ChEBI:] synonym: "Kakodylsaeure" RELATED [ChEBI:] synonym: "Me2As(=O)OH" RELATED [IUPAC:] xref: ChemIDplus:1736965 "Beilstein Registry Number" xref: ChemIDplus:75-60-5 "CAS Registry Number" xref: Gmelin:130562 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-60-5 "CAS Registry Number" xref: PDBeChem:CAD "PDBeChem" is_a: CHEBI:33406 ! organoarsenic compound relationship: has_functional_parent CHEBI:29840 ! arsinic acid relationship: is_conjugate_acid_of CHEBI:16223 ! dimethylarsinate [Term] id: CHEBI:48775 name: cadmium(2+) alt_id: CHEBI:3290 alt_id: CHEBI:48773 def: "An elemental cadmium that has formula Cd." [] synonym: "[Cd++]" RELATED SMILES [ChEBI:] synonym: "CADMIUM ION" RELATED [PDBeChem:] synonym: "cadmium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium, ion (Cd2+)" RELATED [ChemIDplus:] synonym: "Cd" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cd(2+)" RELATED [IUPAC:] synonym: "Cd2+" RELATED [KEGG COMPOUND:] synonym: "InChI=1/Cd/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLZRMCYVCSSEQC-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22537-48-0 "CAS Registry Number" xref: Gmelin:6851 "Gmelin Registry Number" xref: KEGG COMPOUND:C01413 "KEGG COMPOUND" xref: PDBeChem:CD "PDBeChem" is_a: CHEBI:25213 ! metal cation is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:37249 ! elemental cadmium [Term] id: CHEBI:48778 name: 7alpha,26-dihydroxy-5beta-cholestan-3-one def: "A 26-hydroxy steroid that has formula C27H46O3." [] synonym: "5beta-cholestan-7alpha,26-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,26-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-19,21-25,28,30H,5-16H2,1-4H3/t17?,18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGWUGDCIVSGLK-QOXJXTBWBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48782 name: cerium(3+) alt_id: CHEBI:37263 alt_id: CHEBI:48780 def: "An elemental cerium that has formula Ce." [] synonym: "[Ce+3]" RELATED SMILES [ChEBI:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "Ce(3+)" RELATED [IUPAC:] synonym: "CERIUM (III) ION" RELATED [PDBeChem:] synonym: "cerium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ce/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQTIWNLDFPPCIU-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18923-26-7 "CAS Registry Number" xref: Gmelin:40115 "Gmelin Registry Number" xref: PDBeChem:CE "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37265 ! elemental cerium [Term] id: CHEBI:48786 name: (2S)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile alt_id: CHEBI:30267 alt_id: CHEBI:48785 def: "A 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile that has formula C10H15ClN6." [] synonym: "(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE" RELATED [PDBeChem:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "DG-420314" RELATED [PDB:] synonym: "InChI=1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1/f/h13,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCVBFHDSFSEIK-LPOLGCAMDV" RELATED InChIKey [ChEBI:] xref: PDBeChem:CEB "PDBeChem" is_a: CHEBI:30265 ! 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile relationship: is_enantiomer_of CHEBI:48790 ! (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile [Term] id: CHEBI:487869 name: clavulanate def: "The conjugate base of clavulanic acid." [] synonym: "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylate" RELATED [ChEMBL:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\\C(O2)=C\\CO" RELATED SMILES [ChEBI:] synonym: "C8H8NO5" RELATED FORMULA [ChEBI:] synonym: "clavulanic acid anion" RELATED [ChEBI:] synonym: "InChI=1/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1/fC8H8NO5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZZVJAQRINQKSD-UHEYEDDFDE" RELATED InChIKey [ChEBI:] xref: CiteXplore:9131470 "PubMed citation" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:48947 ! clavulanic acid [Term] id: CHEBI:48788 name: ethyl(trimethyl)silane alt_id: CHEBI:37170 alt_id: CHEBI:48787 def: "An organosilicon compound that has formula C5H14Si." [] synonym: "C5H14Si" RELATED FORMULA [ChEBI:] synonym: "CC[Si](C)(C)C" RELATED SMILES [ChEBI:] synonym: "ethyl(trimethyl)silane" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHYL-TRIMETHYL-SILANE" RELATED [PDBeChem:] synonym: "ethyltrimethylsilane" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UKAJDOBPPOAZSS-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "SiEtMe3" RELATED [ChEBI:] synonym: "trimethylethylsilane" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:3439-38-1 "CAS Registry Number" xref: PDBeChem:CEQ "PDBeChem" is_a: CHEBI:25713 ! organosilicon compound [Term] id: CHEBI:48790 name: (2R)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile alt_id: CHEBI:30266 alt_id: CHEBI:48789 def: "A 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile that has formula C10H15ClN6." [] synonym: "(2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE" RELATED [PDBeChem:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "DG-420315" RELATED [PDB:] synonym: "InChI=1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1/f/h13,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUCVBFHDSFSEIK-QCRMGFIDDH" RELATED InChIKey [ChEBI:] xref: PDBeChem:CET "PDBeChem" is_a: CHEBI:30265 ! 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile relationship: is_enantiomer_of CHEBI:48786 ! (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile [Term] id: CHEBI:48793 name: 1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid alt_id: CHEBI:30673 alt_id: CHEBI:48792 def: "A ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene." [] synonym: "1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" RELATED [PDBeChem:] synonym: "1-carboxy-1'-[(dimethylamino)carbonyl]ferrocene" RELATED [ChEBI:] synonym: "[(1,2,3,4,5-eta)-1-carboxycyclopentadienyl][(1,2,3,4,5-eta)-1-(dimethylcarbamoyl)cyclopentadienyl]iron" RELATED [IUPAC:] synonym: "C14H15FeNO3" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23456789C%10C6C7C8(C9%10)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);/f/h;7H;" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKRDAUIFVLNSE-QVWRENJMCD" RELATED InChIKey [ChEBI:] xref: CiteXplore:9506943 "PubMed citation" xref: PDB:1A3L "PDB" xref: PDBeChem:CFC "PDBeChem" is_a: CHEBI:51005 ! ferrocenes relationship: has_parent_hydride CHEBI:30672 ! ferrocene relationship: has_role CHEBI:35222 ! inhibitor [Term] id: CHEBI:48796 name: iron-sulfur-molybdenum cluster alt_id: CHEBI:35234 alt_id: CHEBI:48794 synonym: "InChI=1/7Fe.Mo.9S" RELATED InChI [ChEBI:] synonym: "InChIKey=UZRXIPMKRKMLQF-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61" RELATED SMILES [ChEBI:] is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:488 name: 1,2-campholide def: "A delta-lactone that has formula C10H16O2." [] synonym: "1,2-Campholide" EXACT [KEGG COMPOUND:] synonym: "1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)OC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRMSBLBSHJLGO-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:120056 "Beilstein Registry Number" xref: KEGG COMPOUND:C02108 "KEGG COMPOUND" is_a: CHEBI:18946 ! delta-lactone [Term] id: CHEBI:48811 name: (R)-chloroquine alt_id: CHEBI:39253 alt_id: CHEBI:48810 alt_id: CHEBI:521011 def: "A chloroquine that has formula C18H26ClN3." [] synonym: "(-)-chloroquine" RELATED [ChemIDplus:] synonym: "(-)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "(4R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "(4R)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-chloroquine" RELATED [ChemIDplus:] synonym: "(R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHTVZRBIWZFKQO-BHXXFNOCDI" RELATED InChIKey [ChEBI:] synonym: "N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE" RELATED [PDBeChem:] xref: Beilstein:5051460 "Beilstein Registry Number" xref: ChemIDplus:58175-87-4 "CAS Registry Number" xref: PDBeChem:CLQ "PDBeChem" is_a: CHEBI:3638 ! chloroquine relationship: is_enantiomer_of CHEBI:39254 ! (S)-chloroquine [Term] id: CHEBI:48814 name: trichloroacetaldehyde alt_id: CHEBI:135891 alt_id: CHEBI:34621 alt_id: CHEBI:48812 def: "An organochlorine compound that has formula C2HCl3O." [] synonym: "2,2,2-trichloroethanal" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chloral" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C2HCl3O/c3-2(4,5)1-6/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=HFFLGKNGCAIQMO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "TRI-CHLORO-ACETALDEHYDE" RELATED [PDBeChem:] synonym: "Trichloroacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "trichloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:506422 "Beilstein Registry Number" xref: ChemIDplus:75-87-6 "CAS Registry Number" xref: KEGG COMPOUND:75-87-6 "CAS Registry Number" xref: KEGG COMPOUND:C14866 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-87-6 "CAS Registry Number" xref: PDBeChem:CLX "PDBeChem" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:15343 ! acetaldehyde [Term] id: CHEBI:488147 name: 23(S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)C[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15u,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKZHNFLHDHLLRG-PONSOJIPDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:3098 ! bile acid relationship: has_functional_parent CHEBI:16359 ! cholic acid [Term] id: CHEBI:48819 name: cyano group alt_id: CHEBI:36824 alt_id: CHEBI:48818 synonym: "-C#N" RELATED [IUPAC:] synonym: "-CN" RELATED [IUPAC:] synonym: "carbonitrile group" RELATED [ChEBI:] synonym: "CN" RELATED FORMULA [ChEBI:] synonym: "CYANIDE GROUP" RELATED [PDBeChem:] synonym: "cyanido" EXACT IUPAC_NAME [IUPAC:] synonym: "cyano" EXACT IUPAC_NAME [IUPAC:] synonym: "NC-" RELATED [IUPAC:] xref: PDBeChem:CN "PDBeChem" is_a: CHEBI:36823 ! pseudohalo group relationship: is_substituent_group_from CHEBI:18407 ! hydrogen cyanide [Term] id: CHEBI:48825 name: 7alpha,26-dihydroxycholest-4-en-3-one def: "A cholestanoid that has formula C27H44O3." [] synonym: "4-cholesten-7alpha,26-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,26-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVJVJJWIEXCECB-GWUAJDSIBN" RELATED InChIKey [ChEBI:] xref: Beilstein:6347657 "Beilstein Registry Number" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50401 ! cholestanoid relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48828 name: cobalt(2+) alt_id: CHEBI:187048 alt_id: CHEBI:23337 alt_id: CHEBI:48827 def: "A cobalt cation that has formula Co." [] synonym: "[Co++]" RELATED SMILES [ChEBI:] synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "Co2+" RELATED [ChEBI:] synonym: "COBALT (II) ION" RELATED [PDBeChem:] synonym: "cobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(2+) ion" RELATED [ChEBI:] synonym: "cobalt(II) cation" RELATED [ChEBI:] synonym: "cobalt(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobaltous ion" RELATED [ChEBI:] synonym: "InChI=1/Co/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XLJKHNWPARRRJB-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-53-3 "CAS Registry Number" xref: Gmelin:6853 "Gmelin Registry Number" xref: PDBeChem:CO "PDBeChem" is_a: CHEBI:23336 ! cobalt cation is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:4883 name: ethidium bromide alt_id: CHEBI:147579 def: "An organic bromide salt that has formula C21H20N3.Br." [] synonym: "2,7-diamino-10-ethyl-9-phenylphenanthridinium bromide" RELATED [ChemIDplus:] synonym: "2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "C21H20BrN3" RELATED FORMULA [ChEBI:] synonym: "C21H20N3.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dromilac" RELATED [ChemIDplus:] synonym: "EtBr" RELATED [ChEBI:] synonym: "Ethidium bromide" EXACT [KEGG COMPOUND:] synonym: "Homidium bromide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H/fC21H20N3.Br/h23H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMMJGEGLRURXTF-TYEKYNTICG" RELATED InChIKey [ChEBI:] xref: Beilstein:3642536 "Beilstein Registry Number" xref: ChemIDplus:1239-45-8 "CAS Registry Number" xref: KEGG COMPOUND:1239-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C11161 "KEGG COMPOUND" is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:42478 ! ethidium relationship: has_role CHEBI:36335 ! trypanocidal drug [Term] id: CHEBI:48833 name: 7alpha,12alpha,26-trihydroxycholest-4-en-3-one def: "A cholestanoid that has formula C27H44O4." [] synonym: "4-cholesten-7alpha,12alpha,26-triol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha,26-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOODKECARRKLJJ-DIJRFRLPBV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50401 ! cholestanoid relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48834 name: 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one def: "A 26-hydroxy steroid that has formula C27H46O4." [] synonym: "5beta-cholestan-7alpha,12alpha,26-triol-3-one" RELATED [ChEBI:] synonym: "7,12,26-Tohco" RELATED [ChemIDplus:] synonym: "7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCVRZTRGVBWBPR-SSGCBCEYBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:5624655 "Beilstein Registry Number" xref: ChemIDplus:78094-12-9 "CAS Registry Number" xref: LIPID MAPS:LMST04030100 "LIPID MAPS instance" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:48835 name: phenanthrolines is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48836 name: cyclohexenylalkanol def: "A cyclohexenylalkanol is an alkanol substituted with a cyclohexenyl group." [] synonym: "cyclohexenylalkanol" EXACT [ChEBI:] synonym: "Cyclohexenylalkanol compounds" RELATED [Patent:] synonym: "cyclohexenylalkanols" RELATED [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:48837 ! cycloalkenylalkanol [Term] id: CHEBI:48837 name: cycloalkenylalkanol def: "A cycloalkenylalkanol is an alkanol substituted with a cycloalkenyl group." [] synonym: "cycloalkenylalkanol" EXACT [ChEBI:] synonym: "cycloalkenylalkanols" RELATED [ChEBI:] is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:48838 name: gypsum synonym: "aljez" RELATED [ChEBI:] synonym: "CaH4O6S" RELATED FORMULA [ChEBI:] synonym: "Gips" RELATED [ChemIDplus:] synonym: "gypse" RELATED [ChEBI:] synonym: "gypsite" RELATED [ChemIDplus:] synonym: "gypsum" EXACT [ChemIDplus:] synonym: "yeso" RELATED [ChEBI:] xref: ChemIDplus:13397-24-5 "CAS Registry Number" xref: Gmelin:1279356 "Gmelin Registry Number" xref: Gmelin:1419737 "Gmelin Registry Number" xref: Gmelin:17420 "Gmelin Registry Number" xref: Gmelin:830889 "Gmelin Registry Number" is_a: CHEBI:32583 ! calcium sulfate dihydrate [Term] id: CHEBI:488385 name: alcuronium bromide is_a: CHEBI:22925 ! bromide salt relationship: has_part CHEBI:55313 ! alcuronium [Term] id: CHEBI:488388 name: methyl (2E)-2-(2-\{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate alt_id: CHEBI:40909 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:48535 ! aryloxypyrimidine is_a: CHEBI:51702 ! enoate ester [Term] id: CHEBI:48839 name: selenite gypsum is_a: CHEBI:48838 ! gypsum [Term] id: CHEBI:488395 name: cyclo(1, 12)-Pen-K34-I-D-D-I30-T88-D-Y-I-S84-C-OH is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:48840 name: selenite salts def: "Salts of selenous acid." [] synonym: "selenite salt" RELATED [ChEBI:] synonym: "Selenitsalz" RELATED [ChEBI:] synonym: "Selenitsalze" RELATED [ChEBI:] is_a: CHEBI:26626 ! selenites [Term] id: CHEBI:48841 name: selenite esters def: "Esters of selenous acid." [] synonym: "selenite ester" RELATED [ChEBI:] is_a: CHEBI:26626 ! selenites [Term] id: CHEBI:48842 name: dimethyl selenite def: "A selenite ester that has formula C2H6O3Se." [] synonym: "C2H6O3Se" RELATED FORMULA [ChEBI:] synonym: "CO[Se](=O)OC" RELATED SMILES [ChEBI:] synonym: "dimethyl selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H6O3Se/c1-4-6(3)5-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NTEFHFJOCXLHIX-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:1700257 "Beilstein Registry Number" xref: Gmelin:240084 "Gmelin Registry Number" is_a: CHEBI:48841 ! selenite esters [Term] id: CHEBI:48843 name: disodium selenite alt_id: CHEBI:285238 def: "A selenite salt that has formula Na2O3Se." [] synonym: "[Na+].[Na+].[O-][Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "disodium selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2/f2Na.O3Se/q2m;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVTBRVFYZUCAKH-IADKYXLJCK" RELATED InChIKey [ChEBI:] synonym: "Na2O3Se" RELATED FORMULA [ChEBI:] synonym: "Natriumselenit" RELATED [ChemIDplus:] synonym: "sodium selenite" RELATED [ChemIDplus:] xref: ChemIDplus:10102-18-8 "CAS Registry Number" xref: Gmelin:30272 "Gmelin Registry Number" is_a: CHEBI:48840 ! selenite salts [Term] id: CHEBI:48844 name: roxithromycin def: "Semisynthetic derivative of erythromycin A." [] synonym: "(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin" RELATED [Patent:] synonym: "C41H76N2O15" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXZBMPWDPOLZGW-HITVVWEBBY" RELATED InChIKey [ChEBI:] xref: Beilstein:6951235 "Beilstein Registry Number" xref: DrugBank:DB00778 "DrugBank" xref: Patent:FR2473525 "Patent" xref: Patent:US4349545 "Patent" is_a: CHEBI:48924 ! erythromycin derivative relationship: has_functional_parent CHEBI:42355 ! erythromycin A [Term] id: CHEBI:48845 name: eseroline alt_id: CHEBI:216669 def: "An indole that has formula C13H18N2O." [] synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c1cc(O)ccc1N2C" RELATED SMILES [ChEBI:] synonym: "C13H18N2O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKGWQUVGHPDEBZ-OLZOCXBDBE" RELATED InChIKey [ChEBI:] xref: Beilstein:85274 "Beilstein Registry Number" xref: ChemIDplus:469-22-7 "CAS Registry Number" is_a: CHEBI:24828 ! indoles relationship: has_role CHEBI:35482 ! opioid analgesic [Term] id: CHEBI:48847 name: heterocyclic fatty acid def: "Any fatty acid containing a ring composed of atoms including at least one heteroatom." [] synonym: "heterocyclic fatty acid" EXACT [ChEBI:] synonym: "heterocyclic fatty acids" RELATED [ChEBI:] is_a: CHEBI:59238 ! cyclic fatty acid [Term] id: CHEBI:48848 name: erythronolide A def: "An erythronolide that has formula C21H38O8." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H38O8" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "Erythronolid A" RELATED [ChEBI:] synonym: "InChI=1/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVTFLQUPRIIRFE-QUMKBVJLBG" RELATED InChIKey [ChEBI:] xref: Beilstein:4570921 "Beilstein Registry Number" xref: ChemIDplus:26754-37-0 "CAS Registry Number" is_a: CHEBI:23955 ! erythronolide [Term] id: CHEBI:48849 name: 2-fluoroacetamides synonym: "2-fluoroacetamide" RELATED [ChEBI:] is_a: CHEBI:22160 ! acetamides is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:4885 name: ethionamide alt_id: CHEBI:474005 def: "A thiocarboxamide that has formula C8H10N2S." [] synonym: "2-ethylpyridine-4-carbothioamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1cc(ccn1)C(N)=S" RELATED SMILES [ChEBI:] synonym: "ETH" RELATED [DrugBank:] synonym: "Ethinamide" RELATED [DrugBank:] synonym: "Ethionamide" EXACT [KEGG COMPOUND:] synonym: "ethionamidum" RELATED INN [ChemIDplus:] synonym: "Ethioniamide" RELATED [DrugBank:] synonym: "Ethylisothiamide" RELATED [DrugBank:] synonym: "Ethyonomide" RELATED [DrugBank:] synonym: "Etionamid" RELATED [DrugBank:] synonym: "etionamida" RELATED INN [ChemIDplus:] synonym: "Etionamide" RELATED [DrugBank:] synonym: "Etioniamid" RELATED [DrugBank:] synonym: "ETP" RELATED [DrugBank:] synonym: "InChI=1/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AEOCXXJPGCBFJA-JSGPKCTECX" RELATED InChIKey [ChEBI:] synonym: "Trecator" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:116474 "Beilstein Registry Number" xref: ChemIDplus:536-33-4 "CAS Registry Number" xref: DrugBank:DB00609 "DrugBank" xref: KEGG COMPOUND:536-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C07665 "KEGG COMPOUND" xref: KEGG DRUG:D00591 "KEGG DRUG" xref: Patent:GB800250 "Patent" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:47956 ! thiocarboxamide relationship: has_role CHEBI:33231 ! antitubercular drug relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:50185 ! fatty acid synthesis inhibitor [Term] id: CHEBI:48850 name: alkyloxynaphthalene is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:48851 name: methoxynaphthalene is_a: CHEBI:48850 ! alkyloxynaphthalene [Term] id: CHEBI:48853 name: dimethylnaphthalene is_a: CHEBI:25477 ! naphthalenes relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:48854 name: sulfurous acid alt_id: CHEBI:26837 alt_id: CHEBI:9344 def: "A sulfur oxoacid that has formula H2O3S." [] synonym: "[SO(OH)2]" RELATED [IUPAC:] synonym: "acide sulfureux" RELATED [ChEBI:] synonym: "acido sulfuroso" RELATED [ChEBI:] synonym: "dihydrogen trioxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2SO3" RELATED [IUPAC:] synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=LSNNMFCWUKXFEE-KRMADWITCA" RELATED InChIKey [ChEBI:] synonym: "OS(O)=O" RELATED SMILES [ChEBI:] synonym: "S(O)(OH)2" RELATED [IUPAC:] synonym: "schweflige Saeure" RELATED [ChemIDplus:] synonym: "Sulfite" RELATED [KEGG COMPOUND:] synonym: "sulfurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphurous acid" RELATED [ChemIDplus:] synonym: "trioxosulfuric acid" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7782-99-2 "CAS Registry Number" xref: Gmelin:1458 "Gmelin Registry Number" xref: KEGG COMPOUND:C00094 "KEGG COMPOUND" xref: UM-BBD:c0348 "UM-BBD compID" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:17137 ! hydrogensulfite relationship: is_tautomer_of CHEBI:29214 ! sulfonic acid [Term] id: CHEBI:48855 name: sulfino group synonym: "-S(O)-OH" RELATED [IUPAC:] synonym: "HO-S(O)-" RELATED [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "sulfino" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:29213 ! sulfinic acid relationship: is_substituent_group_from CHEBI:48854 ! sulfurous acid [Term] id: CHEBI:48857 name: sulfite salt is_a: CHEBI:26823 ! sulfites [Term] id: CHEBI:48858 name: dimethyl sulfite def: "A sulfite ester that has formula C2H6O3S." [] synonym: "(CH3O)2SO" RELATED [NIST Chemistry WebBook:] synonym: "C2H6O3S" RELATED FORMULA [ChEBI:] synonym: "COS(=O)OC" RELATED SMILES [ChEBI:] synonym: "dimethoxy sulfoxide" RELATED [ChemIDplus:] synonym: "dimethyl ester of sulfurous acid" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl sulphite" RELATED [ChemIDplus:] synonym: "Dimethylsulfit" RELATED [ChEBI:] synonym: "InChI=1/C2H6O3S/c1-4-6(3)5-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUPRNVPXOHWIL-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "methyl sulfite" RELATED [ChemIDplus:] synonym: "sulfurous acid, dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "sulphurous acid dimethyl ester" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1700256 "Beilstein Registry Number" xref: ChemIDplus:616-42-2 "CAS Registry Number" xref: Gmelin:239843 "Gmelin Registry Number" xref: NIST Chemistry WebBook:616-42-2 "CAS Registry Number" is_a: CHEBI:39088 ! sulfite ester [Term] id: CHEBI:48859 name: 1,2-dithiole synonym: "1,2-dithioles" RELATED [ChEBI:] is_a: CHEBI:38081 ! dithiole [Term] id: CHEBI:48860 name: 1,3-dithiole synonym: "1,3-dithioles" RELATED [ChEBI:] is_a: CHEBI:38081 ! dithiole [Term] id: CHEBI:48861 name: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate alt_id: CHEBI:19786 alt_id: CHEBI:42968 alt_id: CHEBI:5335 def: "The all-trans-isomer of geranylgeranyl diphosphate." [] synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "GERANYLGERANYL DIPHOSPHATE" RELATED [PDBeChem:] synonym: "Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "GGDP" RELATED [ChemIDplus:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-WUZFDASYDD" RELATED InChIKey [ChEBI:] xref: Beilstein:1896121 "Beilstein Registry Number" xref: ChemIDplus:6699-20-3 "CAS Registry Number" xref: KEGG COMPOUND:6699-20-3 "CAS Registry Number" xref: KEGG COMPOUND:C00353 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104010001 "LIPID MAPS instance" xref: PDBeChem:GRG "PDBeChem" is_a: CHEBI:15831 ! geranylgeranyl diphosphate relationship: is_conjugate_acid_of CHEBI:58756 ! 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-) [Term] id: CHEBI:48862 name: 2-trans,6-cis,10-trans-geranylgeranyl diphosphate def: "A geranylgeranyl diphosphate that has formula C20H36O7P2." [] synonym: "(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-PRXBTKFVDL" RELATED InChIKey [ChEBI:] xref: Beilstein:8951367 "Beilstein Registry Number" is_a: CHEBI:15831 ! geranylgeranyl diphosphate [Term] id: CHEBI:48863 name: phycocyanobilin alt_id: CHEBI:26098 alt_id: CHEBI:41769 synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)C(C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7u,26-13-,27-14-,29-15-/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-IJJTXHOODJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:22869 ! bilins [Term] id: CHEBI:48864 name: benzothiadiazole synonym: "benzothiadiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48865 name: thiadiazolidine synonym: "thiadiazolidines" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48866 name: thiadiazolecarboxylic acid synonym: "thiadiazolecarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:48867 name: 4-(trimethylammonio)but-2-enoic acid def: "A quaternary ammonium ion that has formula C7H14NO2." [] synonym: "3-carboxy-N,N,N-trimethylprop-2-en-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C[N+](C)(C)C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H14NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/fC7H14NO2/h9H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUYHPGUANSLONG-VFLQALMUCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion relationship: is_conjugate_acid_of CHEBI:11946 ! 4-(trimethylammonio)but-2-enoate [Term] id: CHEBI:48868 name: sn-1-O-(geranylgeranyl)glycerol 3-phosphate def: "A 3-O-(geranylgeranyl)glycerol 1-phosphate that has formula C23H41O6P." [] synonym: "(2R)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H41O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m1/s1/f/h25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJLPWUCPFAJINB-HUSSXKNYDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:10308191 "Beilstein Registry Number" is_a: CHEBI:48869 ! 3-O-(geranylgeranyl)glycerol 1-phosphate relationship: is_enantiomer_of CHEBI:16206 ! sn-3-O-(geranylgeranyl)glycerol 1-phosphate [Term] id: CHEBI:48869 name: 3-O-(geranylgeranyl)glycerol 1-phosphate def: "A geranylgeranylglycerol 1-phosphate that has formula C23H41O6P." [] synonym: "2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H41O6P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/f/h25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJLPWUCPFAJINB-CKSKQKMXDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:24232 ! geranylgeranylglycerol 1-phosphate [Term] id: CHEBI:48870 name: idaric acid anion alt_id: CHEBI:24764 alt_id: CHEBI:33877 synonym: "idarate" RELATED [ChEBI:] synonym: "idarates" RELATED [ChEBI:] synonym: "idaric acid anions" RELATED [ChEBI:] is_a: CHEBI:24576 ! hexaric acid anion [Term] id: CHEBI:48871 name: galactaric acid anion alt_id: CHEBI:24136 alt_id: CHEBI:33799 synonym: "galactarate" RELATED [ChEBI:] synonym: "galactarates" RELATED [ChEBI:] synonym: "galactaric acid anions" RELATED [ChEBI:] is_a: CHEBI:24576 ! hexaric acid anion [Term] id: CHEBI:48872 name: thionylimide synonym: "InChI=1/HNOS/c1-3-2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=PIZNQHDTOZMVBH-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N=S=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24782 ! imide [Term] id: CHEBI:48873 name: cholinergic antagonist def: "Any drug that binds to but does not activate cholinergic receptors, thereby blocking the actions of acetylcholine or cholinergic agonists." [] synonym: "acetylcholine antagonists" RELATED [ChEBI:] synonym: "acetylcholine receptor antagonist" RELATED [IUPHAR:] synonym: "agent anticholinergique" RELATED [ChEBI:] synonym: "agente anticolinergico" RELATED [ChEBI:] synonym: "agentes anticolinergicos" RELATED [ChEBI:] synonym: "anticholinergic agents" RELATED [ChEBI:] synonym: "anticholinergics" RELATED [ChEBI:] synonym: "Anticholinergika" RELATED [ChEBI:] synonym: "Anticholinergikum" RELATED [ChEBI:] synonym: "anticholinergiques" RELATED [ChEBI:] synonym: "anticolinergicos" RELATED [ChEBI:] synonym: "cholinergic-blocking agents" RELATED [ChEBI:] is_a: CHEBI:38323 ! cholinergic drug [Term] id: CHEBI:48874 name: thiadiazolopyridazine synonym: "thiadiazolopyridazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48875 name: thiazolidinemonocarboxylic acid synonym: "thiazolidinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35622 ! thiazolidines [Term] id: CHEBI:48876 name: muscarinic antagonist def: "A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists." [] synonym: "agente antimuscarinico" RELATED [ChEBI:] synonym: "agentes antimuscarinicos" RELATED [ChEBI:] synonym: "agents antimuscariniques" RELATED [ChEBI:] synonym: "antimuscarinic agents" RELATED [ChEBI:] synonym: "antimuscarinicos" RELATED [ChEBI:] synonym: "Antimuskarinika" RELATED [ChEBI:] synonym: "Antimuskarinikum" RELATED [ChEBI:] synonym: "muscarinic acetylcholine receptor antagonist" RELATED [ChEBI:] synonym: "muscarinic antagonists" RELATED [ChEBI:] is_a: CHEBI:48873 ! cholinergic antagonist [Term] id: CHEBI:48878 name: nicotinic antagonist is_a: CHEBI:48873 ! cholinergic antagonist [Term] id: CHEBI:48879 name: bi-1,3-thiazole synonym: "bi-1,3-thiazoles" RELATED [ChEBI:] is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:48880 name: pyranothiazole synonym: "pyranothiazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48881 name: thiazolidinecarboxamide synonym: "thiazolidinecarboxamides" RELATED [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35622 ! thiazolidines [Term] id: CHEBI:48882 name: (R)-atropine def: "An atropine that has formula C17H23NO3." [] synonym: "(+)-atropine" RELATED [ChemIDplus:] synonym: "(+)-hyoscyamine" RELATED [ChemIDplus:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23NO3" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKUNBYITZUJHSG-JJXSEGSLBP" RELATED InChIKey [ChEBI:] synonym: "tropan-3alpha-yl (2R)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:91258 "Beilstein Registry Number" xref: ChemIDplus:13269-35-7 "CAS Registry Number" is_a: CHEBI:16684 ! atropine relationship: has_functional_parent CHEBI:30767 ! (R)-tropic acid [Term] id: CHEBI:48883 name: physostigmine salicylate alt_id: CHEBI:300958 def: "An azaheterocycle salicylate salt that has formula C22H27N3O5." [] synonym: "(3aS,8aR)-1,3a,8-trimethyl-5-(methylcarbamoyloxy)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indolium salicylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Antilirium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C15H21N3O2.C7H6O3" RELATED FORMULA [KEGG DRUG:] synonym: "C22H27N3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1/f/h16H;9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HZOTZTANVBDFOF-OTPAVWDFDU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C" RELATED SMILES [ChEBI:] xref: KEGG DRUG:D02418 "KEGG DRUG" is_a: CHEBI:48884 ! azaheterocycle salicylate salt relationship: has_part CHEBI:27953 ! physostigmine [Term] id: CHEBI:48884 name: azaheterocycle salicylate salt synonym: "azaheterocycle salicylate salt" EXACT [ChEBI:] synonym: "azaheterocycle salicylate salts" RELATED [ChEBI:] is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:30762 ! salicylate [Term] id: CHEBI:48885 name: campholenic cyclohexenyl group synonym: "(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl" RELATED [ChEBI:] synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21" RELATED FORMULA [ChEBI:] is_a: CHEBI:48886 ! cycloalkenyl group [Term] id: CHEBI:48886 name: cycloalkenyl group is_a: CHEBI:33248 ! hydrocarbyl group [Term] id: CHEBI:48887 name: bile acid metabolite def: "Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway." [] synonym: "bile acid metabolites" RELATED [ChEBI:] synonym: "bile salt metabolite" RELATED [ChEBI:] is_a: CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:48888 name: pyridoindole synonym: "pyridoindoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48889 name: pyridoindolecarboxamide synonym: "pyridoindolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48888 ! pyridoindole [Term] id: CHEBI:48890 name: 1,3-thiazolecarboxamide synonym: "1,3-thiazolecarboxamides" RELATED [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:48891 name: thiazolidinone synonym: "thiazolidinones" RELATED [ChEBI:] is_a: CHEBI:35622 ! thiazolidines [Term] id: CHEBI:48892 name: cyclopentaimidazothiazole synonym: "cyclopentaimidazothiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48893 name: thiazepine synonym: "thiazepines" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48894 name: thiazepinedicarboxylic acid synonym: "thiazepinedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:48893 ! thiazepine [Term] id: CHEBI:48895 name: thiazepinemonocarboxylic acid synonym: "thiazepinemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:48893 ! thiazepine [Term] id: CHEBI:48896 name: imidazooxazine synonym: "imidazooxazines" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:48897 name: thiazepane synonym: "thiazepanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48898 name: oxadiazane synonym: "oxadiazanes" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:48899 name: organosulfonic anhydride is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:48900 name: thiazoloisoindole synonym: "thiazoloisoindoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48901 name: thiazoles is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:48902 name: 1,2-thiazole synonym: "1,2-thiazoles" RELATED [ChEBI:] synonym: "isothiazoles" RELATED [ChEBI:] is_a: CHEBI:48901 ! thiazoles [Term] id: CHEBI:48903 name: naphthothiazole synonym: "naphthothiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48904 name: benzoimidazothiazole synonym: "benzoimidazothiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48905 name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid def: "A peroxol that has formula C18H30O4." [] synonym: "(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13(S)-HPOT" RELATED [ChEBI:] synonym: "13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "C18H30O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=UYQGVDXDXBAABN-IEJXYTAQDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:4188888 "Beilstein Registry Number" xref: LIPID MAPS:LMFA02000052 "LIPID MAPS instance" is_a: CHEBI:35924 ! peroxol relationship: has_functional_parent CHEBI:48907 ! (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid relationship: is_conjugate_acid_of CHEBI:58757 ! (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate [Term] id: CHEBI:48906 name: thiazoloindole synonym: "thiazoloindoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48907 name: (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid def: "An octadeca-9,11,15-trienoic acid that has formula C18H30O2." [] synonym: "(9Z,11E,15Z)-octadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTMLOMJSCCOUNI-HBKAZLSODQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2645145 "Beilstein Registry Number" is_a: CHEBI:38387 ! octadeca-9,11,15-trienoic acid [Term] id: CHEBI:48908 name: triazolobenzothiazole synonym: "triazolobenzothiazoles" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48909 name: imidazothiazole synonym: "imidazothiazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48910 name: thienopyran synonym: "thienopyrans" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48911 name: cyclopentathiazole synonym: "cyclopentathiazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48912 name: benzotriazole synonym: "benzotriazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48913 name: erythromycin A 2'-propanoate def: "An erythromycin derivative that has formula C40H71NO14." [] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H71NO14" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "erythromycin 2'-propanoate" RELATED [ChemIDplus:] synonym: "erythromycin 2'-propionate" RELATED [ChemIDplus:] synonym: "erythromycin propionate" RELATED [ChemIDplus:] synonym: "InChI=1/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYQXKHPOXXXCTP-CSLYCKPJBQ" RELATED InChIKey [ChEBI:] synonym: "propionylerythromycin" RELATED [ChemIDplus:] xref: Beilstein:76686 "Beilstein Registry Number" xref: ChemIDplus:134-36-1 "CAS Registry Number" is_a: CHEBI:48924 ! erythromycin derivative relationship: has_functional_parent CHEBI:42355 ! erythromycin A [Term] id: CHEBI:48914 name: glucaric acid anion alt_id: CHEBI:24257 alt_id: CHEBI:33800 synonym: "glucarate" RELATED [ChEBI:] synonym: "glucarates" RELATED [ChEBI:] synonym: "glucaric acid anions" RELATED [ChEBI:] is_a: CHEBI:24576 ! hexaric acid anion [Term] id: CHEBI:48915 name: allaric acid anion alt_id: CHEBI:22284 alt_id: CHEBI:33876 synonym: "alarate" RELATED [ChEBI:] synonym: "allarates" RELATED [ChEBI:] synonym: "allaric acid anions" RELATED [ChEBI:] is_a: CHEBI:24576 ! hexaric acid anion [Term] id: CHEBI:48916 name: altraric acid anion alt_id: CHEBI:26846 alt_id: CHEBI:33879 synonym: "altrarate" RELATED [ChEBI:] synonym: "altrarates" RELATED [ChEBI:] synonym: "altraric acid anions" RELATED [ChEBI:] synonym: "talarate" RELATED [ChEBI:] synonym: "talarates" RELATED [ChEBI:] is_a: CHEBI:24576 ! hexaric acid anion [Term] id: CHEBI:48917 name: mannaric acid anion alt_id: CHEBI:25160 alt_id: CHEBI:33878 synonym: "mannarate" RELATED [ChEBI:] synonym: "mannarates" RELATED [ChEBI:] synonym: "mannaric acid anions" RELATED [ChEBI:] is_a: CHEBI:24576 ! hexaric acid anion [Term] id: CHEBI:48918 name: arabinaric acid anion alt_id: CHEBI:22591 alt_id: CHEBI:33880 synonym: "arabinarate" RELATED [ChEBI:] synonym: "arabinarates" RELATED [ChEBI:] synonym: "arabinaric acid anions" RELATED [ChEBI:] is_a: CHEBI:25895 ! pentaric acid anion [Term] id: CHEBI:48919 name: ribaric acid anion alt_id: CHEBI:26550 alt_id: CHEBI:33881 synonym: "ribarate" RELATED [ChEBI:] synonym: "ribarates" RELATED [ChEBI:] synonym: "ribaric acid anions" RELATED [ChEBI:] is_a: CHEBI:25895 ! pentaric acid anion [Term] id: CHEBI:48920 name: xylaric acid anion alt_id: CHEBI:27336 alt_id: CHEBI:33882 synonym: "xylarate" RELATED [ChEBI:] synonym: "xylarates" RELATED [ChEBI:] synonym: "xylaric acid anions" RELATED [ChEBI:] is_a: CHEBI:25895 ! pentaric acid anion [Term] id: CHEBI:48921 name: xylarate(2-) is_a: CHEBI:48920 ! xylaric acid anion relationship: is_conjugate_base_of CHEBI:35395 ! xylarate(1-) [Term] id: CHEBI:48922 name: ribarate(2-) is_a: CHEBI:48919 ! ribaric acid anion relationship: is_conjugate_base_of CHEBI:35394 ! ribarate(1-) [Term] id: CHEBI:48923 name: erythromycin def: "Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus)." [] synonym: "eritromicina" RELATED [ChEBI:] synonym: "erythromycine" RELATED [ChEBI:] xref: Patent:US2653899 "Patent" is_a: CHEBI:23953 ! erythromycins [Term] id: CHEBI:48924 name: erythromycin derivative is_a: CHEBI:23953 ! erythromycins [Term] id: CHEBI:48925 name: Phytophthora mating hormone alpha1 def: "A 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one that has formula C20H40O4." [] synonym: "(3R,7R,11R,15R)-1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)CCC[C@](C)(O)CCC[C@@H](C)CCC(=O)[C@H](C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWYIWRSDKQRFM-SOAMZJECBB" RELATED InChIKey [ChEBI:] is_a: CHEBI:48936 ! 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one [Term] id: CHEBI:48926 name: S-(hydroxymethyl)glutathione alt_id: CHEBI:34963 alt_id: CHEBI:40619 def: "A glutathione derivative that has formula C11H19N3O7S." [] synonym: "2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID" RELATED [PDBeChem:] synonym: "C11H19N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1/f/h13-14,17,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PIUSLWSYOYFRFR-MHWWFCNGDT" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(Hydroxymethyl)glutathione" EXACT [KEGG COMPOUND:] synonym: "S-hydroxymethylglutathione" RELATED [ChemIDplus:] xref: ChemIDplus:32260-87-0 "CAS Registry Number" xref: KEGG COMPOUND:32260-87-0 "CAS Registry Number" xref: KEGG COMPOUND:C14180 "KEGG COMPOUND" xref: PDBeChem:AHE "PDBeChem" is_a: CHEBI:24337 ! glutathione derivative relationship: is_conjugate_acid_of CHEBI:58758 ! S-(hydroxymethyl)glutathione(1-) [Term] id: CHEBI:48927 name: N-carboacyl-L-alpha-amino acids alt_id: CHEBI:13240 alt_id: CHEBI:7232 synonym: "C3H3NO3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-acyl-L-amino acid" RELATED [UniProt:] synonym: "N-Acyl-L-amino acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02850 "KEGG COMPOUND" is_a: CHEBI:22226 ! acylamino acid relationship: has_functional_parent CHEBI:15705 ! L-alpha-amino acid [Term] id: CHEBI:48928 name: 6-phospho-D-gluconic acid alt_id: CHEBI:2231 alt_id: CHEBI:33851 alt_id: CHEBI:40282 def: "A gluconic acid phosphate having the phosphate group at the 6-position." [] synonym: "6-O-phosphono-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Phospho-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1/f/h11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRSGZKFKXLSJQ-ZDCMNOGBDH" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1729373 "Beilstein Registry Number" xref: ChemIDplus:921-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C00345 "KEGG COMPOUND" is_a: CHEBI:35184 ! gluconic acid phosphate relationship: is_conjugate_acid_of CHEBI:16863 ! 6-phospho-D-gluconate relationship: is_conjugate_acid_of CHEBI:58759 ! 6-phosphonatooxy-D-gluconate [Term] id: CHEBI:48929 name: 3-carboxy-2,3-dihydroxypropanoate def: "A tartaric acid anion that has formula C4H5O6." [] synonym: "3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/fC4H5O6/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-VBPLGAEPCI" RELATED InChIKey [ChEBI:] synonym: "OC(C(O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3905887 "Beilstein Registry Number" is_a: CHEBI:35396 ! tartaric acid anion relationship: is_conjugate_acid_of CHEBI:30929 ! 2,3-dihydroxybutanedioate relationship: is_conjugate_base_of CHEBI:15674 ! 2,3-dihydroxybutanedioic acid [Term] id: CHEBI:48930 name: (2R,3S)-3-carboxy-2,3-dihydroxypropanoate def: "A meso-tartrate(1-) that has formula C4H5O6." [] synonym: "(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+/fC4H5O6/h7H/q-1/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-XPITYDAUDU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:326917 "Gmelin Registry Number" is_a: CHEBI:35400 ! meso-tartrate(1-) relationship: is_enantiomer_of CHEBI:48931 ! (2S,3R)-3-carboxy-2,3-dihydroxypropanoate [Term] id: CHEBI:48931 name: (2S,3R)-3-carboxy-2,3-dihydroxypropanoate def: "A meso-tartrate(1-) that has formula C4H5O6." [] synonym: "(2S,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+/fC4H5O6/h7H/q-1/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FEWJPZIEWOKRBE-QHERRCKFDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]([C@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:326916 "Gmelin Registry Number" is_a: CHEBI:35400 ! meso-tartrate(1-) relationship: is_enantiomer_of CHEBI:48930 ! (2R,3S)-3-carboxy-2,3-dihydroxypropanoate [Term] id: CHEBI:48932 name: L-glyceraldehyde 3-phosphate def: "A glyceraldehyde 3-phosphate that has formula C3H7O6P." [] synonym: "(2S)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LXJXRIRHZLFYRP-CIMYYVHPDN" RELATED InChIKey [ChEBI:] xref: Beilstein:1725006 "Beilstein Registry Number" is_a: CHEBI:17138 ! glyceraldehyde 3-phosphate relationship: has_functional_parent CHEBI:27975 ! L-glyceraldehyde relationship: is_enantiomer_of CHEBI:29052 ! D-glyceraldehyde 3-phosphate [Term] id: CHEBI:48933 name: piperitone def: "A p-menthane monoterpenoid that has formula C10H16O." [] synonym: "3-Carvomenthenone" RELATED [ChemIDplus:] synonym: "3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Isopropyl-3-methylcyclohex-2-enone" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)C1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YSTPAHQEHQSRJD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "p-Menth-1-en-3-one" RELATED [ChemIDplus:] xref: Beilstein:1907772 "Beilstein Registry Number" xref: ChemIDplus:89-81-6 "CAS Registry Number" xref: Patent:US2972632 "Patent" is_a: CHEBI:25186 ! p-menthane monoterpenoid [Term] id: CHEBI:48934 name: (-)-piperitone def: "A piperitone that has formula C10H16O." [] synonym: "(6R)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(6R)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-6-isopropyl-3-methylcyclohex-2-en-1-one" RELATED [IUPAC:] synonym: "(R)-6-(Isopropyl)-3-methylcyclohex-2-en-1-one" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H]1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YSTPAHQEHQSRJD-SECBINFHBZ" RELATED InChIKey [ChEBI:] synonym: "l-piperitone" RELATED [ChEBI:] xref: Beilstein:2206720 "Beilstein Registry Number" xref: ChemIDplus:4573-50-6 "CAS Registry Number" is_a: CHEBI:48933 ! piperitone relationship: is_enantiomer_of CHEBI:41 ! (+)-piperitone [Term] id: CHEBI:48935 name: (E)-roxithromycin alt_id: CHEBI:45437 alt_id: CHEBI:48846 def: "A major geometrical isomer of roxithromycin." [] synonym: "(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)" RELATED [ChemIDplus:] synonym: "C41H76N2O15" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXZBMPWDPOLZGW-XMRMVWPWBP" RELATED InChIKey [ChEBI:] synonym: "ROXITHROMYCIN" RELATED [PDBeChem:] synonym: "roxithromycin" RELATED INN [ChemIDplus:] synonym: "roxithromycine" RELATED INN [ChemIDplus:] synonym: "roxithromycinum" RELATED INN [ChemIDplus:] synonym: "roxitromicina" RELATED INN [ChemIDplus:] xref: Beilstein:5900029 "Beilstein Registry Number" xref: ChemIDplus:80214-83-1 "CAS Registry Number" xref: PDBeChem:ROX "PDBeChem" is_a: CHEBI:48844 ! roxithromycin [Term] id: CHEBI:48936 name: 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one def: "A diterpenoid that has formula C20H40O4." [] synonym: "1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O4" RELATED FORMULA [ChEBI:] synonym: "CC(CO)CCCC(C)(O)CCCC(C)CCC(=O)C(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWYIWRSDKQRFM-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:10812805 "Beilstein Registry Number" is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:48937 ! phytane [Term] id: CHEBI:48937 name: phytane def: "A diterpene that has formula C20H42." [] synonym: "2,6,10,14-tetramethylhexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H42" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CCCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GGYKPYDKXLHNTI-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Phytan" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1744639 "Beilstein Registry Number" xref: NIST Chemistry WebBook:638-36-8 "CAS Registry Number" is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:48938 name: (25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol def: "A 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol that has formula C27H48O4." [] synonym: "(25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJZGNVBLVFOSKJ-SFQJQOGLBF" RELATED InChIKey [ChEBI:] xref: Beilstein:6068471 "Beilstein Registry Number" is_a: CHEBI:17278 ! 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol [Term] id: CHEBI:48939 name: (25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol def: "A 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol that has formula C27H48O4." [] synonym: "(25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJZGNVBLVFOSKJ-IUFSEJPUBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3216863 "Beilstein Registry Number" is_a: CHEBI:17278 ! 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol [Term] id: CHEBI:48940 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al that has formula C27H46O4." [] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USFJGINJGUIFSY-IUFSEJPUBY" RELATED InChIKey [ChEBI:] xref: Beilstein:5620906 "Beilstein Registry Number" is_a: CHEBI:16466 ! 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al [Term] id: CHEBI:48941 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al synonym: "[H]C(=O)[C@@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USFJGINJGUIFSY-SFQJQOGLBE" RELATED InChIKey [ChEBI:] is_a: CHEBI:16466 ! 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al [Term] id: CHEBI:48942 name: isovalerate alt_id: CHEBI:606517 def: "A branched-chain saturated fatty acid anion that has formula C5H9O2." [] synonym: "3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWYFCOCPABKNJV-KYKHXDEHCD" RELATED InChIKey [ChEBI:] xref: Beilstein:773692 "Beilstein Registry Number" is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58956 ! branched-chain saturated fatty acid anion relationship: is_conjugate_base_of CHEBI:28484 ! isovaleric acid [Term] id: CHEBI:48943 name: isobutyraldehyde def: "A propanal that has formula C4H8O." [] synonym: "2-methylpropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropionaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-methylpropionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C4H8O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AMIMRNSIRUDHCM-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "isobutanal" RELATED [ChemIDplus:] synonym: "isobutylaldehyde" RELATED [ChemIDplus:] synonym: "isobutyric aldehyde" RELATED [ChemIDplus:] xref: Beilstein:605330 "Beilstein Registry Number" xref: ChemIDplus:78-84-2 "CAS Registry Number" xref: Gmelin:1658 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-84-2 "CAS Registry Number" is_a: CHEBI:26282 ! propanals [Term] id: CHEBI:48944 name: isobutyrate alt_id: CHEBI:11627 alt_id: CHEBI:25334 def: "A branched-chain saturated fatty acid anion that has formula C4H7O2." [] synonym: "2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C4H7O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1/fC4H7O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQNPFQTWMSNSAP-PAXZUDBGCG" RELATED InChIKey [ChEBI:] synonym: "iPrCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "isobutanoate" RELATED [ChEBI:] synonym: "methylpropanoate" RELATED [ChEBI:] xref: Beilstein:3903644 "Beilstein Registry Number" xref: ChemIDplus:5711-69-3 "CAS Registry Number" xref: Gmelin:324364 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5711-69-3 "CAS Registry Number" xref: UM-BBD:c0383 "UM-BBD compID" is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58956 ! branched-chain saturated fatty acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:16135 ! isobutyric acid [Term] id: CHEBI:48945 name: 2-methylbutan-1-ol alt_id: CHEBI:615231 def: "An alkyl alcohol that has formula C5H12O." [] synonym: "2-methyl butanol-1" RELATED [ChemIDplus:] synonym: "2-methyl-1-butanol" RELATED [ChemIDplus:] synonym: "2-methyl-n-butanol" RELATED [ChemIDplus:] synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbutanol" RELATED [NIST Chemistry WebBook:] synonym: "2-methylbutyl alcohol" RELATED [ChemIDplus:] synonym: "active amyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "active primary amyl alcohol" RELATED [ChemIDplus:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CO" RELATED SMILES [ChEBI:] synonym: "CH3CH2CH(CH3)CH2OH" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQEDXDYOZYLA-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "methyl-2-butan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "primary active amyl alcohol" RELATED [ChemIDplus:] synonym: "sec-butylcarbinol" RELATED [ChemIDplus:] xref: ChemIDplus:137-32-6 "CAS Registry Number" xref: ChemIDplus:1718810 "Beilstein Registry Number" xref: Gmelin:600874 "Gmelin Registry Number" xref: NIST Chemistry WebBook:137-32-6 "CAS Registry Number" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol relationship: has_parent_hydride CHEBI:30362 ! isopentane [Term] id: CHEBI:48946 name: 2-methylbutyrate alt_id: CHEBI:150706 def: "A short-chain fatty acid anion that has formula C5H9O2." [] synonym: "2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WLAMNBDJUVNPJU-KYKHXDEHCY" RELATED InChIKey [ChEBI:] xref: Beilstein:4127269 "Beilstein Registry Number" is_a: CHEBI:58951 ! short-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:37070 ! 2-methylbutyric acid [Term] id: CHEBI:48947 name: clavulanic acid alt_id: CHEBI:144876 alt_id: CHEBI:3736 alt_id: CHEBI:43442 def: "Antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes." [] synonym: "(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem:] synonym: "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\\C(O2)=C\\CO" RELATED SMILES [ChEBI:] synonym: "acide clavulanique" RELATED INN [ChemIDplus:] synonym: "acido clavulanico" RELATED INN [ChemIDplus:] synonym: "acidum clavulanicum" RELATED [ChemIDplus:] synonym: "antibiotic MM 14151" RELATED [ChemIDplus:] synonym: "C8H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clavulanate" RELATED [KEGG COMPOUND:] synonym: "Clavulanic acid" EXACT [KEGG COMPOUND:] synonym: "clavulanic acid" RELATED INN [ChemIDplus:] synonym: "Clavulansaeure" RELATED [ChemIDplus:] synonym: "InChI=1/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HZZVJAQRINQKSD-UFPVBIFCDT" RELATED InChIKey [ChEBI:] synonym: "MM 14151" RELATED [ChemIDplus:] xref: Beilstein:787059 "Beilstein Registry Number" xref: ChemIDplus:58001-44-8 "CAS Registry Number" xref: CiteXplore:9131470 "PubMed citation" xref: DrugBank:58001-44-8 "CAS Registry Number" xref: DrugBank:DB00766 "DrugBank" xref: KEGG COMPOUND:58001-44-8 "CAS Registry Number" xref: KEGG COMPOUND:C06662 "KEGG COMPOUND" xref: Patent:DE2517316 "Patent" xref: PDBeChem:J01 "PDBeChem" is_a: CHEBI:35627 ! beta-lactam relationship: has_role CHEBI:35625 ! beta-lactamase inhibitor relationship: is_conjugate_acid_of CHEBI:487869 ! clavulanate [Term] id: CHEBI:48948 name: demethylsulochrin alt_id: CHEBI:190872 def: "A benzoic acid that has formula C16H14O7." [] synonym: "2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "desmethylsulochrin" RELATED [ChEBI:] synonym: "InChI=1/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMNMFMYKFRXRFH-PKSOQXRJCG" RELATED InChIKey [ChEBI:] xref: Beilstein:2707761 "Beilstein Registry Number" xref: NIST Chemistry WebBook:59092-92-1 "CAS Registry Number" is_a: CHEBI:22723 ! benzoic acids relationship: has_functional_parent CHEBI:41308 ! benzophenone relationship: is_conjugate_acid_of CHEBI:58760 ! demethylsulochrin(1-) [Term] id: CHEBI:48949 name: 3-phenylcyclohexa-3,5-diene-1,2-diol def: "A cyclohexadienediol that has formula C12H12O2." [] synonym: "3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMAHGMFKBJHGME-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "OC1C=CC=C(C1O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:10774225 "Beilstein Registry Number" is_a: CHEBI:23469 ! cyclohexadienediol relationship: has_functional_parent CHEBI:16205 ! biphenyl-2,3-diol [Term] id: CHEBI:48950 name: L-2,4-diaminobutyric acid alt_id: CHEBI:21192 alt_id: CHEBI:267431 alt_id: CHEBI:6154 def: "A diamino acid that has formula C4H10N2O2." [] synonym: "(2S)-2,4-diaminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,4-diaminobutanoic acid" RELATED [ChemIDplus:] synonym: "alpha,gamma-Diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "C4H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGNSCSPNOLGXSM-GFBCBKCJDJ" RELATED InChIKey [ChEBI:] synonym: "L-2,4-Diaminobutanoate" RELATED [KEGG COMPOUND:] synonym: "L-2,4-diaminobutanoic acid" RELATED [ChEBI:] synonym: "L-2,4-Diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "L-diaminobutyric acid" RELATED [ChemIDplus:] synonym: "NCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1721678 "Beilstein Registry Number" xref: ChemIDplus:1758-80-1 "CAS Registry Number" xref: Gmelin:1041805 "Gmelin Registry Number" xref: KEGG COMPOUND:1758-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C03283 "KEGG COMPOUND" is_a: CHEBI:35987 ! diamino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:16028 ! L-2,4-diaminobutyrate relationship: is_conjugate_base_of CHEBI:58761 ! L-2,4-diazaniumylbutyrate [Term] id: CHEBI:48951 name: cyclohexenone synonym: "C6H8O" RELATED FORMULA [ChEBI:] synonym: "cyclohexen-1-one" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48953 ! cyclohexenones relationship: has_parent_hydride CHEBI:36404 ! cyclohexene [Term] id: CHEBI:48952 name: cyclohex-3-enone def: "A cyclohexenone that has formula C6H8O." [] synonym: "3-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "C6H8O" RELATED FORMULA [ChEBI:] synonym: "cyclohex-3-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VNLZLLDMKRKVEX-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "O=C1CCC=CC1" RELATED SMILES [ChEBI:] xref: Beilstein:1852029 "Beilstein Registry Number" xref: ChemIDplus:4096-34-8 "CAS Registry Number" xref: Gmelin:505485 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4096-34-8 "CAS Registry Number" is_a: CHEBI:48951 ! cyclohexenone [Term] id: CHEBI:48953 name: cyclohexenones is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:48954 name: 7,8-dihydroneopterin 3'-phosphate alt_id: CHEBI:23756 alt_id: CHEBI:4577 def: "A neopterin that has formula C9H14N5O7P." [] synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate" RELATED [ChEBI:] synonym: "C9H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydroneopterin phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1/f/h11,14,18-19H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSQMGZYOGSOCE-OONXSVMHDV" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2313670 "Beilstein Registry Number" xref: KEGG COMPOUND:C05925 "KEGG COMPOUND" is_a: CHEBI:25500 ! neopterins is_a: CHEBI:36942 ! pterin phosphate is_a: CHEBI:38797 ! dihydropterin relationship: has_functional_parent CHEBI:17001 ! 7,8-dihydroneopterin relationship: is_conjugate_acid_of CHEBI:58762 ! 7,8-dihydroneopterin 3'-phosphate(2-) [Term] id: CHEBI:48955 name: 5-O-phosphono-beta-D-ribofuranosyl diphosphate def: "A 5-O-phosphono-D-ribofuranosyl diphosphate that has formula C5H13O14P3." [] synonym: "5-O-phosphono-beta-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1/f/h8-9,11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQGCEDQWHSBAJP-DNTVLSJCDA" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6879552 "Beilstein Registry Number" is_a: CHEBI:48956 ! 5-O-phosphono-D-ribofuranosyl diphosphate [Term] id: CHEBI:48956 name: 5-O-phosphono-D-ribofuranosyl diphosphate def: "A 5-phosphoribosyl diphosphate that has formula C5H13O14P3." [] synonym: "5-O-phosphono-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-phosphorylribose-1-pyrophosphate" RELATED [ChemIDplus:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1/f/h8-9,11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQGCEDQWHSBAJP-VPUCUCGEDM" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus:] synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "ribofuranose, 5-phosphate 1-pyrophosphate" RELATED [ChemIDplus:] xref: Beilstein:1273542 "Beilstein Registry Number" xref: ChemIDplus:97-55-2 "CAS Registry Number" is_a: CHEBI:12164 ! 5-phosphoribosyl diphosphate [Term] id: CHEBI:48957 name: N(2)-succinyl-L-glutamic acid alt_id: CHEBI:21821 alt_id: CHEBI:7373 def: "A glutamic acid derivative that has formula C9H13NO7." [] synonym: "(2S)-2-(3-Carboxypropanoylamino)pentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "C9H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1/f/h10,12,14,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCNBNOQGFSXOML-QJVYMTBKDX" RELATED InChIKey [ChEBI:] synonym: "N-(3-carboxy-1-oxopropyl)-L-glutamic acid" RELATED [ChemIDplus:] synonym: "N-(3-carboxypropanoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Succinyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1715224 "Beilstein Registry Number" xref: ChemIDplus:33981-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C05931 "KEGG COMPOUND" is_a: CHEBI:24315 ! glutamic acid derivative relationship: is_conjugate_acid_of CHEBI:58763 ! N-(3-carboxylatopropanoyl)-L-glutamate(3-) [Term] id: CHEBI:48958 name: 1,1'-azobis(N,N-dimethylformamide) def: "A monoazo compound that has formula C6H12N4O2." [] synonym: "1,1'-azobis(N,N-dimethylformamide)" EXACT [ChemIDplus:] synonym: "3-(N,N-dimethylcarbamoylimido)-1,1-dimethylurea" RELATED [ChemIDplus:] synonym: "azodicarboxylic acid bis-dimethylamide" RELATED [ChemIDplus:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)N=NC(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "Diamide" RELATED [ChemIDplus:] synonym: "diazenedicarboxylic acid bis(N,N-dimethylamide)" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VLSDXINSOMDCBK-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N'-tetramethylazobisformamide" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethylazodicarboxamide" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethylazoformamide" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethyldiazenedicarboxamide" RELATED [ChemIDplus:] synonym: "TMAD" RELATED [ChemIDplus:] xref: ChemIDplus:10465-78-8 "CAS Registry Number" xref: ChemIDplus:1910409 "Beilstein Registry Number" xref: Gmelin:913769 "Gmelin Registry Number" is_a: CHEBI:48959 ! monoazo compound [Term] id: CHEBI:48959 name: monoazo compound is_a: CHEBI:37533 ! azo compound [Term] id: CHEBI:48960 name: bis(azo) compound is_a: CHEBI:37533 ! azo compound [Term] id: CHEBI:48961 name: adrenodoxin-type ferredoxin is_a: CHEBI:1176 ! Fe2S2 ferredoxin [Term] id: CHEBI:48962 name: adrenodoxin is_a: CHEBI:48961 ! adrenodoxin-type ferredoxin [Term] id: CHEBI:48963 name: (E)-1,1'-azobis(N,N-dimethylformamide) def: "A 1,1'-azobis(N,N-dimethylformamide) that has formula C6H12N4O2." [] synonym: "(E)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)\\N=N\\C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=VLSDXINSOMDCBK-BQYQJAHWBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2209800 "Beilstein Registry Number" is_a: CHEBI:48958 ! 1,1'-azobis(N,N-dimethylformamide) [Term] id: CHEBI:48964 name: (Z)-1,1'-azobis(N,N-dimethylformamide) def: "A 1,1'-azobis(N,N-dimethylformamide) that has formula C6H12N4O2." [] synonym: "(Z)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)\\N=N/C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=VLSDXINSOMDCBK-FPLPWBNLBY" RELATED InChIKey [ChEBI:] xref: Beilstein:2414833 "Beilstein Registry Number" is_a: CHEBI:48958 ! 1,1'-azobis(N,N-dimethylformamide) [Term] id: CHEBI:48965 name: trans-chalcone alt_id: CHEBI:102689 def: "A chalcone that has formula C15H12O." [] synonym: "(2E)-1,3-diphenyl-2-propen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1,3-diphenyl-2-propen-1-one" RELATED [ChemIDplus:] synonym: "(E)-benzylideneacetophenone" RELATED [ChemIDplus:] synonym: "(E)-chalcone" RELATED [ChemIDplus:] synonym: "C15H12O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=DQFBYFPFKXHELB-VAWYXSNFBU" RELATED InChIKey [ChEBI:] synonym: "O=C(\\C=C\\c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenyl (E)--2-phenylethenyl ketone" RELATED [ChemIDplus:] synonym: "phenyl trans-styryl ketone" RELATED [ChemIDplus:] synonym: "trans-benzalacetophenone" RELATED [ChemIDplus:] synonym: "trans-benzylideneacetophenone" RELATED [ChemIDplus:] xref: Beilstein:742765 "Beilstein Registry Number" xref: ChemIDplus:614-47-1 "CAS Registry Number" xref: Gmelin:556122 "Gmelin Registry Number" xref: NIST Chemistry WebBook:614-47-1 "CAS Registry Number" is_a: CHEBI:27618 ! chalcone [Term] id: CHEBI:48966 name: cis-chalcone def: "A chalcone that has formula C15H12O." [] synonym: "(2Z)-1,3-diphenylprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=DQFBYFPFKXHELB-QXMHVHEDBV" RELATED InChIKey [ChEBI:] synonym: "O=C(c1ccccc1)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1210466 "Beilstein Registry Number" is_a: CHEBI:27618 ! chalcone [Term] id: CHEBI:48967 name: trans-2',3,4,4',6'-pentahydroxychalcone alt_id: CHEBI:309979 def: "A 2',3,4,4',6'-pentahydroxychalcone that has formula C15H12O6." [] synonym: "(2E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=CRBYNQCDRNZCNX-DUXPYHPUBK" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2153776 "Beilstein Registry Number" xref: Beilstein:3402248 "Beilstein Registry Number" xref: LIPID MAPS:LMPK12120271 "LIPID MAPS instance" is_a: CHEBI:10836 ! 2',3,4,4',6'-pentahydroxychalcone [Term] id: CHEBI:48968 name: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid def: "The (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid." [] synonym: "(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-WPVRSARNDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C([C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2937647 "Beilstein Registry Number" is_a: CHEBI:15941 ! 2,3-dihydroxy-2,3-dihydrobenzoic acid relationship: is_conjugate_acid_of CHEBI:58764 ! (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate relationship: is_enantiomer_of CHEBI:48969 ! (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid [Term] id: CHEBI:48969 name: (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid def: "A 2,3-dihydroxy-2,3-dihydrobenzoic acid that has formula C7H8O4." [] synonym: "(5R,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-ZPXHESKIDD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2937648 "Beilstein Registry Number" is_a: CHEBI:15941 ! 2,3-dihydroxy-2,3-dihydrobenzoic acid relationship: is_enantiomer_of CHEBI:48968 ! (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid [Term] id: CHEBI:48970 name: montelukast nitrile def: "A nitrile that has formula C35H35ClN2OS." [] synonym: "(R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetonitrile" RELATED [Patent:] synonym: "C35H35ClN2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC#N)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3/b15-10+/t33-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFNFSZSLPYLMBG-LDXVMNHOBP" RELATED InChIKey [ChEBI:] synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetonitrile" EXACT IUPAC_NAME [IUPAC:] xref: Patent:EP1886997 "Patent" is_a: CHEBI:18379 ! nitrile relationship: has_functional_parent CHEBI:50730 ! montelukast [Term] id: CHEBI:48971 name: substituted nitroanisole synonym: "substituted nitroanisoles" RELATED [ChEBI:] is_a: CHEBI:48726 ! nitroanisoles [Term] id: CHEBI:48972 name: 3-nitroanisole def: "A nitroanisole that has formula C7H7NO3." [] synonym: "1-methoxy-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WGYFINWERLNPHR-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "m-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "m-Nitroanisole" RELATED [ChemIDplus:] synonym: "Methyl m-nitrophenyl ether" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1865326 "Beilstein Registry Number" xref: ChemIDplus:555-03-3 "CAS Registry Number" xref: NIST Chemistry WebBook:555-03-3 "CAS Registry Number" is_a: CHEBI:48721 ! nitroanisole [Term] id: CHEBI:48973 name: 4-methoxy-2-nitroaniline def: "A substituted 3-nitroanisole that has formula C7H8N2O3." [] synonym: "2-Nitro-p-anisidine" RELATED [ChemIDplus:] synonym: "4-methoxy-2-nitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(N)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QFMJFXFXQAFGBO-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:880318 "Beilstein Registry Number" xref: ChemIDplus:96-96-8 "CAS Registry Number" xref: NIST Chemistry WebBook:96-96-8 "CAS Registry Number" is_a: CHEBI:48974 ! substituted 3-nitroanisole is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:48974 name: substituted 3-nitroanisole synonym: "substituted 3-nitroanisoles" RELATED [ChEBI:] is_a: CHEBI:48971 ! substituted nitroanisole relationship: has_functional_parent CHEBI:48972 ! 3-nitroanisole [Term] id: CHEBI:48975 name: substituted aniline synonym: "substituted anilines" RELATED [ChEBI:] is_a: CHEBI:22562 ! anilines [Term] id: CHEBI:48976 name: substituted 4-nitroanisole synonym: "substituted 4-nitroanisoles" RELATED [ChEBI:] is_a: CHEBI:48971 ! substituted nitroanisole relationship: has_functional_parent CHEBI:1911 ! 4-nitroanisole [Term] id: CHEBI:48977 name: 2-methoxy-5-nitroaniline alt_id: CHEBI:274018 def: "A substituted 4-nitroanisole that has formula C7H8N2O3." [] synonym: "2-Amino-1-methoxy-4-nitrobenzene" RELATED [ChemIDplus:] synonym: "2-Amino-4-nitroanisole" RELATED [ChemIDplus:] synonym: "2-methoxy-5-nitroaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methoxy-5-nitrobenzenamine" RELATED [ChemIDplus:] synonym: "5-Nitro-2-methoxyaniline" RELATED [ChemIDplus:] synonym: "5-Nitro-o-anisidine" RELATED [ChemIDplus:] synonym: "Azoamine Scarlet K" RELATED [NIST Chemistry WebBook:] synonym: "C7H8N2O3" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc(cc1N)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Fast Scarlet R" RELATED [ChemIDplus:] synonym: "InChI=1/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NIPDVSLAMPAWTP-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:879620 "Beilstein Registry Number" xref: ChemIDplus:99-59-2 "CAS Registry Number" xref: NIST Chemistry WebBook:99-59-2 "CAS Registry Number" is_a: CHEBI:48975 ! substituted aniline is_a: CHEBI:48976 ! substituted 4-nitroanisole [Term] id: CHEBI:48978 name: acetohydrazonic acid def: "A carbohydrazonic acid that has formula C2H6N2O." [] synonym: "C2H6N2O" RELATED FORMULA [ChEBI:] synonym: "C\\C(O)=N\\N" RELATED SMILES [ChEBI:] synonym: "ethanehydrazonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h5H/b4-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=OFLXLNCGODUUOT-OTVOHPMSDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:49027 ! carbohydrazonic acid relationship: is_tautomer_of CHEBI:2422 ! acetohydrazide [Term] id: CHEBI:48979 name: acetoxysulfonic acid synonym: "(acetyloxy)sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl hydrogen sulfate" RELATED [ChEBI:] synonym: "Acetylschwefelsauere" RELATED [ChEBI:] synonym: "acetylsulfuric acid" RELATED [ChEBI:] synonym: "C2H4O5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HZWXJJCSDBQVLF-JLSKMEETCA" RELATED InChIKey [ChEBI:] xref: Beilstein:1812130 "Beilstein Registry Number" xref: Gmelin:1850058 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:29214 ! sulfonic acid [Term] id: CHEBI:48980 name: quinolin-7-ol def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "7-Chinolinol" RELATED [ChEBI:] synonym: "7-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "7-Quinolinol" RELATED [ChemIDplus:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XCRPPAPDRUBKRJ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2cccnc2c1" RELATED SMILES [ChEBI:] synonym: "quinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:113164 "Beilstein Registry Number" xref: ChemIDplus:580-20-1 "CAS Registry Number" xref: NIST Chemistry WebBook:580-20-1 "CAS Registry Number" is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:48981 name: quinolin-8-ol alt_id: CHEBI:230007 def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "1-Azanaphthalene-8-ol" RELATED [ChemIDplus:] synonym: "8-Chinolinol" RELATED [ChEBI:] synonym: "8-Hydroxy-chinolin" RELATED [ChemIDplus:] synonym: "8-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "8-OQ" RELATED [ChemIDplus:] synonym: "8-Quinol" RELATED [ChemIDplus:] synonym: "8-quinolinol" RELATED [ChEBI:] synonym: "C9H7NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCJGNVYPOGVAJF-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "Oxyquinoline" RELATED [ChemIDplus:] synonym: "quinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:114512 "Beilstein Registry Number" xref: ChemIDplus:148-24-3 "CAS Registry Number" xref: NIST Chemistry WebBook:148-24-3 "CAS Registry Number" is_a: CHEBI:38775 ! monohydroxyquinoline relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33286 ! agrochemical [Term] id: CHEBI:48982 name: methylquinoline is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:48983 name: 4-methylquinoline alt_id: CHEBI:105753 def: "A methylquinoline that has formula C10H9N." [] synonym: "4-Lepidine" RELATED [ChemIDplus:] synonym: "4-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "Cincholepidine" RELATED [ChemIDplus:] synonym: "gamma-Methylquinoline" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MUDSDYNRBDKLGK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Lepidin" RELATED [ChemIDplus:] synonym: "Lepidine" RELATED [ChemIDplus:] synonym: "p-Methylquinoline" RELATED [ChemIDplus:] xref: Beilstein:110926 "Beilstein Registry Number" xref: ChemIDplus:491-35-0 "CAS Registry Number" xref: NIST Chemistry WebBook:491-35-0 "CAS Registry Number" is_a: CHEBI:48982 ! methylquinoline [Term] id: CHEBI:48984 name: 8-methylquinoline def: "A methylquinoline that has formula C10H9N." [] synonym: "8-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JRLTTZUODKEYDH-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:111340 "Beilstein Registry Number" xref: ChemIDplus:611-32-5 "CAS Registry Number" xref: NIST Chemistry WebBook:611-32-5 "CAS Registry Number" is_a: CHEBI:48982 ! methylquinoline [Term] id: CHEBI:48985 name: 8-chloroquinoline def: "A quinoline that has formula C9H6ClN." [] synonym: "8-chloroquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClN" RELATED FORMULA [ChemIDplus:] synonym: "Clc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RUSMDMDNFUYZTM-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:2995 "Beilstein Registry Number" xref: ChemIDplus:611-33-6 "CAS Registry Number" xref: NIST Chemistry WebBook:611-33-6 "CAS Registry Number" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:48986 name: 4-methylquinolin-2(1H)-one def: "A quinolone that has formula C10H9NO." [] synonym: "2(1H)-Lepidinone" RELATED [ChemIDplus:] synonym: "4-methyl-2-quinolone" RELATED [ChEBI:] synonym: "4-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=APLVPBUBDFWWAD-WXRBYKJCCC" RELATED InChIKey [ChEBI:] xref: Beilstein:1525906 "Beilstein Registry Number" xref: ChemIDplus:607-66-9 "CAS Registry Number" is_a: CHEBI:23765 ! quinolone [Term] id: CHEBI:48987 name: 7-hydroxyquinolin-2(1H)-one def: "A monohydroxyquinoline that has formula C9H7O2N." [] synonym: "7-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "C9H7O2N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DBSPUDKBNOZFMX-KZFATGLACU" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2ccc(=O)[nH]c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:5506282 "Beilstein Registry Number" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:48988 name: 8-hydroxyquinolin-2(1H)-one def: "A monohydroxyquinoline that has formula C9H7NO2." [] synonym: "8-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "8-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXZKYYHTWHJHFT-KZFATGLACL" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:] xref: Beilstein:472106 "Beilstein Registry Number" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:48989 name: 8-methylquinolin-2(1H)-one def: "A quinolone that has formula C10H9NO." [] synonym: "8-methyl-2-quinolone" RELATED [ChEBI:] synonym: "8-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPVCQMOIBCSDT-WXRBYKJCCG" RELATED InChIKey [ChEBI:] xref: Beilstein:1525895 "Beilstein Registry Number" is_a: CHEBI:23765 ! quinolone [Term] id: CHEBI:48990 name: 8-chloroquinolin-2(1H)-one def: "A quinolone that has formula C9H6ClNO." [] synonym: "8-chloro-2-quinolone" RELATED [ChEBI:] synonym: "8-chloroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc2ccc(=O)[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=JNXUGJMCFLONJN-WXRBYKJCCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1526636 "Beilstein Registry Number" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:48991 name: 7-methylxanthine alt_id: CHEBI:287022 synonym: "3,7-dihydro-7-methyl-1H-purine-2,6-dione" RELATED [NIST Chemistry WebBook:] synonym: "7-methyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Methylxanthin" RELATED [ChemIDplus:] synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2[nH]c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "Heteroxanthin" RELATED [ChemIDplus:] synonym: "Heteroxanthine" RELATED [ChemIDplus:] synonym: "InChI=1/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PFWLFWPASULGAN-DEPUQRHOCS" RELATED InChIKey [ChEBI:] xref: Beilstein:171027 "Beilstein Registry Number" xref: ChemIDplus:552-62-5 "CAS Registry Number" xref: KEGG COMPOUND:552-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C16353 "KEGG COMPOUND" xref: NIST Chemistry WebBook:552-62-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:48517 ! 7H-xanthine [Term] id: CHEBI:48993 name: quinolin-5-ol def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "5-Chinolinol" RELATED [ChEBI:] synonym: "5-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "5-Quinolinol" RELATED [NIST Chemistry WebBook:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYESAYHWISMZOK-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2ncccc12" RELATED SMILES [ChEBI:] synonym: "quinolin-5-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:114514 "Beilstein Registry Number" xref: ChemIDplus:578-67-6 "CAS Registry Number" xref: NIST Chemistry WebBook:578-67-6 "CAS Registry Number" is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:48994 name: quinolin-6-ol def: "A monohydroxyquinoline that has formula C9H7NO." [] synonym: "6-Chinolinol" RELATED [ChEBI:] synonym: "6-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "6-Quinolinol" RELATED [ChemIDplus:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVYWMEWYEJLIER-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "quinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:113196 "Beilstein Registry Number" xref: ChemIDplus:580-16-5 "CAS Registry Number" is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:48995 name: 5-hydroxyquinolin-2(1H)-one def: "A monohydroxyquinoline that has formula C9H7NO2." [] synonym: "5-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XOXGLLQTNQBDKL-KZFATGLACC" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc2[nH]c(=O)ccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1450346 "Beilstein Registry Number" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:48996 name: 6-hydroxyquinolin-2(1H)-one def: "A monohydroxyquinoline that has formula C9H7NO2." [] synonym: "6-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "6-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AQLYZDRHNHZHIS-KZFATGLACS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2[nH]c(=O)ccc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:1450010 "Beilstein Registry Number" xref: ChemIDplus:19315-93-6 "CAS Registry Number" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:38775 ! monohydroxyquinoline [Term] id: CHEBI:48997 name: hexaaquairon synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "hexaaquairon" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:48998 name: hexaaquairon(1+) def: "A hexaaquairon that has formula FeH12O6." [] synonym: "[Fe(OH2)6](+)" RELATED [IUPAC:] synonym: "[H][O]([H])[Fe+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "hexaaquairon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+1;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=HJBCJDLDAZSNDG-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Gmelin:1066851 "Gmelin Registry Number" is_a: CHEBI:48997 ! hexaaquairon [Term] id: CHEBI:48999 name: 4-hydroxyphenylacetate synonym: "InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XQXPVVBIMDBYFF-QAWVUHKJCQ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:18101 ! 4-hydroxyphenylacetic acid [Term] id: CHEBI:49000 name: 2-phenylethanol alt_id: CHEBI:44780 alt_id: CHEBI:615362 alt_id: CHEBI:8096 def: "An aromatic alcohol that has formula C8H10O." [] synonym: "2-Hydroxyethylbenzene" RELATED [ChemIDplus:] synonym: "2-PEA" RELATED [ChEBI:] synonym: "2-PHENYL-ETHANOL" RELATED [PDBeChem:] synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzeneethanol" RELATED [ChemIDplus:] synonym: "Benzylmethanol" RELATED [ChemIDplus:] synonym: "beta-PEA" RELATED [NIST Chemistry WebBook:] synonym: "beta-Phenethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-Phenylethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-Phenylethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WRMNZCZEMHIOCP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "OCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Phenylethyl alcohol" RELATED [KEGG COMPOUND:] xref: Beilstein:1905732 "Beilstein Registry Number" xref: ChemIDplus:60-12-8 "CAS Registry Number" xref: Gmelin:240469 "Gmelin Registry Number" xref: KEGG COMPOUND:60-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C05853 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-12-8 "CAS Registry Number" xref: PDBeChem:PEL "PDBeChem" is_a: CHEBI:33854 ! aromatic alcohol [Term] id: CHEBI:49002 name: N-acetyl-L-citrulline alt_id: CHEBI:44544 alt_id: CHEBI:49001 def: "The L-enantiomer of N-acetylcitrulline." [] synonym: "(2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID" RELATED [PDBeChem:] synonym: "C8H15N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1/f/h10-11,13H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WMQMIOYQXNRROC-GEEGGMDXDK" RELATED InChIKey [ChEBI:] synonym: "N(2)-acetyl-N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C15532 "KEGG COMPOUND" xref: PDBeChem:OLN "PDBeChem" is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:49006 ! N-acetylcitrulline relationship: has_functional_parent CHEBI:16349 ! L-citrulline relationship: is_conjugate_acid_of CHEBI:58765 ! N-acetyl-L-citrullinate [Term] id: CHEBI:49003 name: 4-phospho-D-erythronic acid alt_id: CHEBI:1924 alt_id: CHEBI:41926 def: "The D-enantiomer of 4-phosphoerythronic acid." [] synonym: "(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Phospho-D-erythronate" RELATED [KEGG COMPOUND:] synonym: "4-PHOSPHO-D-ERYTHRONATE" RELATED [PDBeChem:] synonym: "C4H9O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-XJTRXATJDY" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1878433 "Beilstein Registry Number" xref: KEGG COMPOUND:C03393 "KEGG COMPOUND" xref: PDBeChem:DEZ "PDBeChem" is_a: CHEBI:49055 ! 4-phosphoerythronic acid relationship: has_functional_parent CHEBI:37655 ! D-erythronic acid relationship: is_conjugate_acid_of CHEBI:58766 ! 4-O-phosphonato-D-erythronate(3-) relationship: is_enantiomer_of CHEBI:49056 ! 4-phospho-L-erythronic acid [Term] id: CHEBI:49004 name: N-acetyl-LL-2,6-diaminopimelic acid alt_id: CHEBI:21876 alt_id: CHEBI:7410 def: "An amino dicarboxylic acid that has formula C9H16N2O5." [] synonym: "(2S,6S)-2-acetamido-6-aminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1/f/h11,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=KYVLWJXMCBZDRL-JNJXWCQMDN" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04390 "KEGG COMPOUND" is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:16026 ! LL-2,6-diaminopimelic acid relationship: is_conjugate_acid_of CHEBI:18317 ! N-acetyl-LL-2,6-diaminoheptanedioate relationship: is_conjugate_acid_of CHEBI:58767 ! N-acetyl-LL-2,6-diaminopimelate(1-) [Term] id: CHEBI:49005 name: deferasirox synonym: "4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H15N3O4" RELATED FORMULA [ChemIDplus:] synonym: "deferasirox" RELATED INN [ChEBI:] synonym: "deferasiroxum" RELATED INN [ChemIDplus:] synonym: "Exjade" RELATED BRAND_NAME [DrugBank:] synonym: "ICL 670" RELATED [ChemIDplus:] synonym: "ICL 670A" RELATED [ChemIDplus:] synonym: "InChI=1/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOFQWVMAQOTZIW-LELJVTLKCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:8442898 "Beilstein Registry Number" xref: ChemIDplus:201530-41-8 "CAS Registry Number" xref: DrugBank:DB01609 "DrugBank" relationship: has_functional_parent CHEBI:855 ! 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol relationship: has_role CHEBI:38157 ! iron chelator [Term] id: CHEBI:49006 name: N-acetylcitrulline synonym: "2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "2-acetamido-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N3O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC(CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/f/h10-11,13H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WMQMIOYQXNRROC-MYJTYFAVCH" RELATED InChIKey [ChEBI:] synonym: "N(2)-acetyl-N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2215792 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18211 ! citrulline [Term] id: CHEBI:49007 name: D-citrulline def: "A citrulline that has formula C6H13N3O3." [] synonym: "(2R)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N3O3" RELATED FORMULA [ChEBI:] synonym: "D-citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1/f/h9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHGKLRLOHDJJDR-DRTOTMHCDK" RELATED InChIKey [ChEBI:] synonym: "N(5)-carbamoyl-D-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725415 "Beilstein Registry Number" is_a: CHEBI:18211 ! citrulline relationship: is_enantiomer_of CHEBI:16349 ! L-citrulline [Term] id: CHEBI:49008 name: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid def: "The (1R,6S)-diastereomer of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KWQSYZVAOWYCNP-XFKZUCOTDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:17095 ! cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid relationship: is_conjugate_acid_of CHEBI:58768 ! (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate relationship: is_enantiomer_of CHEBI:49009 ! (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid [Term] id: CHEBI:49009 name: (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid def: "A cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid that has formula C8H10O4." [] synonym: "(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@@H](O)[C@@](O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KWQSYZVAOWYCNP-ULQVPMAMDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:17095 ! cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid relationship: is_enantiomer_of CHEBI:49008 ! (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid [Term] id: CHEBI:49010 name: aspartic 1-amide def: "An aspartic acid derivative that has formula C4H8N2O3." [] synonym: "3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "alpha-asparagine" RELATED [ChEBI:] synonym: "aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartic acid 1-amide" RELATED [ChEBI:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "DL-alpha-asparagine" RELATED [ChemIDplus:] synonym: "DL-isoasparagine" RELATED [ChemIDplus:] synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMLJIHNCYNOQEQ-KOOMONESCU" RELATED InChIKey [ChEBI:] synonym: "isoasparagine" RELATED [ChemIDplus:] synonym: "NC(CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723519 "Beilstein Registry Number" xref: ChemIDplus:498-25-9 "CAS Registry Number" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:22661 ! aspartic acid derivative [Term] id: CHEBI:49011 name: D-aspartic 1-amide def: "An aspartic 1-amide that has formula C4H8N2O3." [] synonym: "(3R)-3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "D-alpha-asparagine" RELATED [ChEBI:] synonym: "D-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m1/s1/f/h7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMLJIHNCYNOQEQ-CZRWZKFFDZ" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723520 "Beilstein Registry Number" is_a: CHEBI:49010 ! aspartic 1-amide relationship: is_enantiomer_of CHEBI:21248 ! L-aspartic 1-amide [Term] id: CHEBI:49012 name: (2R)-2-hydroxy-3-oxosuccinic acid def: "A 2-hydroxy-3-oxosuccinic acid that has formula C4H4O6." [] synonym: "(2R)-2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHHUKGVZFVHED-DPVYGWBXDC" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:17778 ! 2-hydroxy-3-oxosuccinic acid relationship: is_enantiomer_of CHEBI:49013 ! (2S)-2-hydroxy-3-oxosuccinic acid [Term] id: CHEBI:49013 name: (2S)-2-hydroxy-3-oxosuccinic acid def: "A 2-hydroxy-3-oxosuccinic acid that has formula C4H4O6." [] synonym: "(2S)-2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHHUKGVZFVHED-RSMLBFQCDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:17778 ! 2-hydroxy-3-oxosuccinic acid relationship: is_enantiomer_of CHEBI:49012 ! (2R)-2-hydroxy-3-oxosuccinic acid [Term] id: CHEBI:49014 name: (S)-1-piperideine-6-carboxylic acid def: "The (S)-enantiomer of 1-piperideine-6-carboxylic acid." [] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid" RELATED [UniProt:] synonym: "[H][C@]1(CCCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H9NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-ZEYBBFMUDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:49015 ! 1-piperideine-6-carboxylic acid relationship: is_conjugate_acid_of CHEBI:58769 ! (S)-1-piperideine-6-carboxylate [Term] id: CHEBI:49015 name: 1-piperideine-6-carboxylic acid alt_id: CHEBI:682 alt_id: CHEBI:865 def: "A tetrahydropyridine that has formula C6H9NO2." [] synonym: "2,3,4,5-tetrahydro-2-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "2,3,4,5-Tetrahydropyridine-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Delta(1)-piperidine-6-carboxylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-FZOZFQFYCS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCCC=N1" RELATED SMILES [ChEBI:] xref: ChemIDplus:3038-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C00450 "KEGG COMPOUND" is_a: CHEBI:26921 ! tetrahydropyridine relationship: has_parent_hydride CHEBI:47858 ! 1-piperideine relationship: is_conjugate_acid_of CHEBI:16987 ! 1-piperideine-6-carboxylate [Term] id: CHEBI:49016 name: 3-(methylthio)propionate def: "A monocarboxylic acid anion that has formula C4H7O2S." [] synonym: "3-(methylsulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropanoate" RELATED [ChEBI:] synonym: "C4H7O2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAOMCZAIALVUPA-ZFNUXTLACX" RELATED InChIKey [ChEBI:] xref: Beilstein:7125938 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:1438 ! 3-(methylthio)propionic acid [Term] id: CHEBI:49017 name: 3-methylthiopropanal alt_id: CHEBI:294255 def: "An alkyl sulfide that has formula C4H8OS." [] synonym: "3-(Methylmercapto)propionaldehyde" RELATED [ChemIDplus:] synonym: "3-(methylsulfanyl)propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Methylthio)propanal" RELATED [ChemIDplus:] synonym: "3-(Methylthio)propionaldehyde" RELATED [ChemIDplus:] synonym: "4-Thiapentanal" RELATED [ChemIDplus:] synonym: "beta-(Methylmercapto)propionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-(Methylthio)propionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C4H8OS" RELATED FORMULA [ChemIDplus:] synonym: "CSCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CLUWOWRTHNNBBU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "methional" RELATED [ChemIDplus:] xref: Beilstein:1739289 "Beilstein Registry Number" xref: ChemIDplus:3268-49-3 "CAS Registry Number" is_a: CHEBI:22327 ! alkyl sulfide relationship: has_functional_parent CHEBI:17153 ! propanal relationship: has_role CHEBI:49023 ! prostaglandin antagonist [Term] id: CHEBI:49018 name: neuraminic acid is_a: CHEBI:25508 ! neuraminic acids [Term] id: CHEBI:49019 name: 3-methylthiopropanol alt_id: CHEBI:294047 def: "An alkyl sulfide that has formula C4H10OS." [] synonym: "3-(methylsulfanyl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Methylthio)propyl alcohol" RELATED [ChemIDplus:] synonym: "3-Hydroxypropyl methyl sulfide" RELATED [ChemIDplus:] synonym: "3-Methylmercapto-1-propanol" RELATED [ChemIDplus:] synonym: "C4H10OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCO" RELATED SMILES [ChEBI:] synonym: "gamma-Methylmercaptopropyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZUGFKJYCPYHHV-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Methionol" RELATED [ChemIDplus:] xref: Beilstein:1731208 "Beilstein Registry Number" xref: ChemIDplus:505-10-2 "CAS Registry Number" xref: NIST Chemistry WebBook:505-10-2 "CAS Registry Number" is_a: CHEBI:22327 ! alkyl sulfide relationship: has_functional_parent CHEBI:28831 ! propan-1-ol [Term] id: CHEBI:49020 name: hormone antagonist def: "A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." [] synonym: "hormone antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 ! antagonist is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI:49022 name: beta-neuraminic acid def: "A 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid that has formula C9H17NO8." [] synonym: "5-amino-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=CERZMXAJYMMUDR-FSEDVFDTDA" RELATED InChIKey [ChEBI:] xref: Beilstein:2508435 "Beilstein Registry Number" is_a: CHEBI:7539 ! 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid [Term] id: CHEBI:49023 name: prostaglandin antagonist def: "A compound that inhibits the action of prostaglandins." [] synonym: "prostaglandin inhibitor" RELATED [ChEBI:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:49024 name: alpha-neuraminic acid def: "A 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid that has formula C9H17NO8." [] synonym: "5-amino-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=CERZMXAJYMMUDR-DUFZVXLIDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:7539 ! 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid [Term] id: CHEBI:49026 name: N-acetyl-alpha-neuraminic acid alt_id: CHEBI:45493 alt_id: CHEBI:49025 def: "A N-acetylneuraminic acid that has formula C11H19NO9." [] synonym: "5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" RELATED [PDBeChem:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac" RELATED [ChEBI:] synonym: "C11H19NO9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-LQVDXEQVDP" RELATED InChIKey [ChEBI:] synonym: "O-SIALIC ACID" RELATED [PDBeChem:] xref: Beilstein:1689968 "Beilstein Registry Number" xref: PDBeChem:SIA "PDBeChem" is_a: CHEBI:17012 ! N-acetylneuraminic acid relationship: has_functional_parent CHEBI:49024 ! alpha-neuraminic acid relationship: is_conjugate_acid_of CHEBI:58770 ! N-acetyl-alpha-neuraminate [Term] id: CHEBI:49027 name: carbohydrazonic acid def: "A carbohydrazonic acid is an acid in which the carbonyl oxygen atom of the carboxylic acid group has been replaced by =NNH2." [] synonym: "carbohydrazonic acid" EXACT [ChEBI:] synonym: "carbohydrazonic acids" RELATED [ChEBI:] is_a: CHEBI:33405 ! hydracid is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:49028 name: acetimidic acid def: "A carboximidic acid that has formula C2H5NO." [] synonym: "acetimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "CC(O)=N" RELATED SMILES [ChEBI:] synonym: "ethanimidic acid" RELATED [IUPAC:] synonym: "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DLFVBJFMPXGRIB-ICLDPWEWCR" RELATED InChIKey [ChEBI:] xref: Beilstein:2231425 "Beilstein Registry Number" is_a: CHEBI:48378 ! carboximidic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_tautomer_of CHEBI:27856 ! acetamide [Term] id: CHEBI:49029 name: N-hydroxyacetimidic acid synonym: "C2H5NO2" RELATED FORMULA [ChEBI:] synonym: "CC(O)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRUDCFGSUDOHDG-JLSKMEETCN" RELATED InChIKey [ChEBI:] synonym: "N-hydroxyacetimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxyethanimidic acid" RELATED [IUPAC:] relationship: has_functional_parent CHEBI:49028 ! acetimidic acid relationship: is_tautomer_of CHEBI:27777 ! acetohydroxamic acid [Term] id: CHEBI:4903 name: 17alpha-ethynylestradiol alt_id: CHEBI:131241 def: "A 17-hydroxy steroid that has formula C20H24O2." [] synonym: "17-ethinyl-3,17-estradiol" RELATED [ChemIDplus:] synonym: "17-ethinyl-3,17-oestradiol" RELATED [ChemIDplus:] synonym: "17-ethinylestradiol" RELATED [ChemIDplus:] synonym: "17alpha-Ethinyl estradiol" RELATED [KEGG COMPOUND:] synonym: "17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C20H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethinyl estradiol" RELATED [KEGG COMPOUND:] synonym: "Ethinylestradiol" RELATED [KEGG COMPOUND:] synonym: "ethinyloestradiol" RELATED [ChemIDplus:] synonym: "Ethynyl estradiol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFPYWIDHMRZLRN-SLHNCBLABF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2419975 "Beilstein Registry Number" xref: ChemIDplus:57-63-6 "CAS Registry Number" xref: DrugBank:DB00977 "DrugBank" xref: KEGG COMPOUND:57-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C07534 "KEGG COMPOUND" xref: LIPID MAPS:LMST02010036 "LIPID MAPS instance" is_a: CHEBI:36838 ! 17-hydroxy steroid relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:49030 name: (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid def: "The (R)-enantiomer of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." [] synonym: "(2R)-2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/t7-/m0/s1/f/h8,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-XMTVGWQGDS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16993 ! 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid relationship: is_conjugate_acid_of CHEBI:58771 ! (R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate [Term] id: CHEBI:49031 name: L-methionine (S)-S-oxide def: "The (S)-oxido diastereomer of L-methionine S-oxide." [] synonym: "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S@](=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-QNYQGCBEDM" RELATED InChIKey [ChEBI:] synonym: "L-Methionine (S)-S-oxide" EXACT [KEGG COMPOUND:] xref: Beilstein:4129940 "Beilstein Registry Number" xref: KEGG COMPOUND:C15999 "KEGG COMPOUND" is_a: CHEBI:17016 ! L-methionine S-oxide relationship: is_enantiomer_of CHEBI:49035 ! D-methionine (R)-S-oxide relationship: is_tautomer_of CHEBI:58772 ! L-methionine (S)-S-oxide zwitterion [Term] id: CHEBI:49032 name: L-methionine (R)-S-oxide def: "The (R)-oxido diastereomer of L-methionine S-oxide." [] synonym: "(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-XWOBSYNQDF" RELATED InChIKey [ChEBI:] synonym: "L-Methionine (R)-S-oxide" EXACT [KEGG COMPOUND:] xref: Beilstein:6115068 "Beilstein Registry Number" xref: KEGG COMPOUND:C15998 "KEGG COMPOUND" is_a: CHEBI:17016 ! L-methionine S-oxide relationship: is_enantiomer_of CHEBI:49036 ! D-methionine (S)-S-oxide relationship: is_tautomer_of CHEBI:58773 ! L-methionine (R)-S-oxide zwitterion [Term] id: CHEBI:49033 name: methionine S-oxide alt_id: CHEBI:291177 def: "A S-oxide that has formula C5H11NO3S." [] synonym: "2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-QDQILVOLCF" RELATED InChIKey [ChEBI:] synonym: "methionine sulfoxide" RELATED [ChemIDplus:] xref: Beilstein:2206690 "Beilstein Registry Number" xref: ChemIDplus:62697-73-8 "CAS Registry Number" is_a: CHEBI:22063 ! S-oxide is_a: CHEBI:25230 ! methionine derivative [Term] id: CHEBI:49034 name: D-methionine S-oxide def: "A methionine S-oxide that has formula C5H11NO3S." [] synonym: "(2R)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-CYRJYWRRDA" RELATED InChIKey [ChEBI:] xref: Beilstein:1723793 "Beilstein Registry Number" is_a: CHEBI:49033 ! methionine S-oxide [Term] id: CHEBI:49035 name: D-methionine (R)-S-oxide def: "A D-methionine S-oxide that has formula C5H11NO3S." [] synonym: "(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-KMRUALLLDS" RELATED InChIKey [ChEBI:] xref: Beilstein:5730683 "Beilstein Registry Number" is_a: CHEBI:49034 ! D-methionine S-oxide relationship: is_enantiomer_of CHEBI:49031 ! L-methionine (S)-S-oxide [Term] id: CHEBI:49036 name: D-methionine (S)-S-oxide def: "A D-methionine S-oxide that has formula C5H11NO3S." [] synonym: "(2R)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@](=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-QTKPNLDMDR" RELATED InChIKey [ChEBI:] xref: Beilstein:5730682 "Beilstein Registry Number" is_a: CHEBI:49034 ! D-methionine S-oxide relationship: is_enantiomer_of CHEBI:49032 ! L-methionine (R)-S-oxide [Term] id: CHEBI:49037 name: L-methionino group alt_id: CHEBI:32634 alt_id: CHEBI:43867 synonym: "-Met" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "L-Methionine" RELATED [PDBeChem:] synonym: "L-methionino" RELATED [JCBN:] xref: PDBeChem:MET_LEO2 "PDBeChem" is_a: CHEBI:25231 ! methionino group is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32641 ! D-methionino group relationship: is_substituent_group_from CHEBI:16643 ! L-methionine [Term] id: CHEBI:49038 name: L-methionyl group alt_id: CHEBI:32633 alt_id: CHEBI:43976 synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] synonym: "L-Methionine" RELATED [PDBeChem:] synonym: "L-methionyl" RELATED [JCBN:] synonym: "Met-" RELATED [JCBN:] xref: PDBeChem:MET_LSN3 "PDBeChem" is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:37902 ! methionyl group relationship: is_enantiomer_of CHEBI:32640 ! D-methionyl group relationship: is_substituent_group_from CHEBI:16643 ! L-methionine [Term] id: CHEBI:49039 name: 3-dehydro-L-gulonic acid 6-phosphate def: "A ketoaldonic acid that has formula C6H11O10P." [] synonym: "3-Dehydro-L-gulonate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-L-gulonic acid 6-phosphate" EXACT [UniProt:] synonym: "6-O-phosphono-L-xylo-hex-3-ulosonic acid" RELATED [IUPAC:] synonym: "C6H11O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,5-/m0/s1/f/h11,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUIIKXSXFDPEC-FFOJMMJQDD" RELATED InChIKey [ChEBI:] synonym: "L-xylo-hex-3-ulosonic acid 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C14899 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid relationship: has_functional_parent CHEBI:16142 ! 3-dehydro-L-gulonic acid relationship: is_conjugate_acid_of CHEBI:58774 ! 3-dehydro-L-gulonate 6-phosphate [Term] id: CHEBI:4904 name: etidocaine alt_id: CHEBI:106883 def: "An amide-based local anaesthetic (amide caine) in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. It has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures; and labor and delivery." [] synonym: "(+-)-2-(Ethylpropylamino)-2',6'-butyroxylidide" RELATED [ChemIDplus:] synonym: "(+-)-N-(2,6-Dimethylphenyl)-2-(ethylpropylamino)butanamide" RELATED [ChemIDplus:] synonym: "C17H28N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "etidocaina" RELATED INN [ChemIDplus:] synonym: "etidocaine" RELATED INN [KEGG DRUG:] synonym: "etidocainum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=VTUSIVBDOCDNHS-GPQMBLKYCU" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2741181 "Beilstein Registry Number" xref: ChemIDplus:36637-18-0 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:C07530 "KEGG COMPOUND" xref: KEGG DRUG:D04095 "KEGG DRUG" xref: NIST Chemistry WebBook:36637-18-0 "CAS Registry Number" is_a: CHEBI:22475 ! amino acid amide relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:49040 name: ezetimibe alt_id: CHEBI:275106 alt_id: CHEBI:429027 synonym: "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1([C@@H](CC[C@H](O)c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Ezedoc" RELATED BRAND_NAME [DrugBank:] synonym: "ezetimibe" RELATED INN [ChemIDplus:] synonym: "Ezetrol" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLNTVTPDXPETLC-XPWALMASBY" RELATED InChIKey [ChEBI:] synonym: "Zetia" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:7981967 "Beilstein Registry Number" xref: ChemIDplus:163222-33-1 "CAS Registry Number" xref: DrugBank:DB00973 "DrugBank" xref: KEGG DRUG:D01966 "KEGG DRUG" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38777 ! azetidines relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:49041 name: bismuthanuide def: "A bismuth hydride that has formula BiH4." [] synonym: "[BiH4](-)" RELATED [ChEBI:] synonym: "[H][Bi-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "BiH4" RELATED FORMULA [ChEBI:] synonym: "BiH4(-)" RELATED [IUPAC:] synonym: "bismuthanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Bi.4H/q-1;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTFCGNOBJEBPK-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "tetrahydridobismate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:935519 "Gmelin Registry Number" is_a: CHEBI:37197 ! bismuth hydride relationship: is_conjugate_base_of CHEBI:37198 ! bismuthorane [Term] id: CHEBI:49042 name: 3-nitropropan-1-ol synonym: "3-nitro-1-propanol" RELATED [ChemIDplus:] synonym: "3-nitropropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropanol" RELATED [ChemIDplus:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YISPKQZWSIMXMX-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "OCCCN(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1746958 "Beilstein Registry Number" xref: ChemIDplus:25182-84-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:28831 ! propan-1-ol [Term] id: CHEBI:49043 name: beta-lactone synonym: "1,3-lactone" RELATED [ChEBI:] synonym: "1,3-lactones" RELATED [ChEBI:] synonym: "beta-lactones" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:49044 name: (-)-germacrene D alt_id: CHEBI:271414 def: "A germacrene D that has formula C15H24." [] synonym: "(-)-Germacrene D" EXACT [KEGG COMPOUND:] synonym: "(1E,5E)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAIBLDCXCZKKJE-RXJOXMPGBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2044628 "Beilstein Registry Number" xref: Beilstein:3603514 "Beilstein Registry Number" xref: KEGG COMPOUND:C16142 "KEGG COMPOUND" is_a: CHEBI:49045 ! germacrene D relationship: is_enantiomer_of CHEBI:49046 ! (+)-germacrene D [Term] id: CHEBI:49045 name: germacrene D def: "A germacrene that has formula C15H24." [] synonym: "(1E,5E,7xi)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "Germacren D" RELATED [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=GAIBLDCXCZKKJE-YZJXYJLZBU" RELATED InChIKey [ChEBI:] xref: Beilstein:1864177 "Beilstein Registry Number" is_a: CHEBI:36743 ! germacrene [Term] id: CHEBI:49046 name: (+)-germacrene D def: "A germacrene D that has formula C15H24." [] synonym: "(1E,5E,7betaH)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E,8R)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GAIBLDCXCZKKJE-RGZOGPIRBY" RELATED InChIKey [ChEBI:] xref: Beilstein:2501619 "Beilstein Registry Number" xref: Beilstein:3539051 "Beilstein Registry Number" is_a: CHEBI:49045 ! germacrene D relationship: is_enantiomer_of CHEBI:49044 ! (-)-germacrene D [Term] id: CHEBI:49049 name: 3-oxo-3-ureidopropanoic acid alt_id: CHEBI:49047 alt_id: CHEBI:49048 def: "The ureido derivative of malonic acid." [] synonym: "3-(carbamoylamino)-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxo-3-ureidopropanoate" RELATED [KEGG COMPOUND:] synonym: "C4H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/f/h6,8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UCUUMUFWVSUBOL-MPYHBEDNCG" RELATED InChIKey [ChEBI:] synonym: "Malonuric acid" RELATED [KEGG COMPOUND:] synonym: "NC(=O)NC(=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7525991 "Beilstein Registry Number" xref: KEGG COMPOUND:C15607 "KEGG COMPOUND" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30794 ! malonic acid relationship: is_conjugate_acid_of CHEBI:58775 ! 3-oxo-3-ureidopropanoate [Term] id: CHEBI:49050 name: ureidoglycolic acid alt_id: CHEBI:27224 alt_id: CHEBI:9891 def: "An ureidocarboxylic acid that has formula C3H6N2O4." [] synonym: "(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/f/h5,7H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-OXNJHLCACJ" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Ureidoglycolate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05241 "KEGG COMPOUND" is_a: CHEBI:49052 ! ureidocarboxylic acid relationship: has_functional_parent CHEBI:17497 ! glycolic acid [Term] id: CHEBI:49051 name: 5,7-dihydro-1H-purine-2,6,8(9H)-trione def: "An uric acid that has formula C5H4N4O3." [] synonym: "5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/f/h6-7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLMXEVHMXUCFEP-BZTMKREHCB" RELATED InChIKey [ChEBI:] synonym: "O=C1NC2C(=O)NC(=O)N=C2N1" RELATED SMILES [ChEBI:] is_a: CHEBI:27226 ! uric acid relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol [Term] id: CHEBI:49052 name: ureidocarboxylic acid is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:49053 name: N-carbamoylvaline def: "An ureidocarboxylic acid that has formula C6H12N2O3." [] synonym: "2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/f/h8-9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDXMIYHOSFNZKO-AOLJGDRCCI" RELATED InChIKey [ChEBI:] synonym: "N-carbamoylvaline" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1724335 "Beilstein Registry Number" is_a: CHEBI:49052 ! ureidocarboxylic acid [Term] id: CHEBI:49054 name: N-carbamoyl-L-valine def: "A N-carbamoylvaline that has formula C6H12N2O3." [] synonym: "(2S)-2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1/f/h8-9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JDXMIYHOSFNZKO-IRJTTXJMDX" RELATED InChIKey [ChEBI:] synonym: "N-carbamoyl-L-valine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4968963 "Beilstein Registry Number" is_a: CHEBI:49053 ! N-carbamoylvaline relationship: is_enantiomer_of CHEBI:41469 ! N-carbamoyl-D-valine [Term] id: CHEBI:49055 name: 4-phosphoerythronic acid synonym: "4-O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37653 ! phosphoerythronic acid [Term] id: CHEBI:49056 name: 4-phospho-L-erythronic acid def: "A 4-phosphoerythronic acid that has formula C4H9O8P." [] synonym: "(2S,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-L-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m0/s1/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-JMRLJSSZDS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:49055 ! 4-phosphoerythronic acid relationship: has_functional_parent CHEBI:49058 ! L-erythronic acid relationship: is_enantiomer_of CHEBI:49003 ! 4-phospho-D-erythronic acid [Term] id: CHEBI:49057 name: (all-E)-deca-2,4,6,8-tetraenedioic acid def: "A deca-2,4,6,8-tetraenedioic acid that has formula C10H10O4." [] synonym: "(2E,4E,6E,8E)-deca-2,4,6,8-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-trans)-deca-2,4,6,8-tetraenedioic acid" RELATED [ChEBI:] synonym: "C10H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1+,4-2+,7-5+,8-6+/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHYKVJVPIJCRRT-PEEQACMFDF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1706922 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01170005 "LIPID MAPS instance" is_a: CHEBI:48542 ! deca-2,4,6,8-tetraenedioic acid [Term] id: CHEBI:49058 name: L-erythronic acid def: "An erythronic acid that has formula C4H8O5." [] synonym: "(2S,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-TXBJOUHWDT" RELATED InChIKey [ChEBI:] synonym: "L-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722839 "Beilstein Registry Number" is_a: CHEBI:37654 ! erythronic acid relationship: is_enantiomer_of CHEBI:37655 ! D-erythronic acid [Term] id: CHEBI:49059 name: D-threonic acid def: "A threonic acid that has formula C4H8O5." [] synonym: "(2S,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "D-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-MHATVNLVDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722838 "Beilstein Registry Number" is_a: CHEBI:26984 ! threonic acid relationship: is_conjugate_acid_of CHEBI:45912 ! D-threonate relationship: is_enantiomer_of CHEBI:15908 ! L-threonic acid [Term] id: CHEBI:49060 name: 2,3,4-trihydroxybutanoic acid def: "A tetronic acid that has formula C4H8O5." [] synonym: "2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIJQSOTBSSVTP-FZOZFQFYCI" RELATED InChIKey [ChEBI:] synonym: "OCC(O)C(O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2205459 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050097 "LIPID MAPS instance" is_a: CHEBI:33755 ! tetronic acid [Term] id: CHEBI:49061 name: 2,3,4-trihydroxybutanoate is_a: CHEBI:33762 ! tetronate [Term] id: CHEBI:49062 name: tetronic acid phosphate is_a: CHEBI:22300 ! aldonic acid phosphate [Term] id: CHEBI:49063 name: thioacyl group def: "Groups formed by removing one or more hydroxy groups from thioxoacids that have the general structure RkE(=S)l(OH)m (l =/= 0), and replacement analogues of such thioacyl groups." [] synonym: "thioacyl group" EXACT [ChEBI:] synonym: "thioacyl groups" RELATED [ChEBI:] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:49064 name: 4-phosphothreonic acid is_a: CHEBI:49065 ! phosphothreonic acid [Term] id: CHEBI:49065 name: phosphothreonic acid is_a: CHEBI:49062 ! tetronic acid phosphate [Term] id: CHEBI:49066 name: carbothioacyl group synonym: "carbothioacyl group" EXACT [ChEBI:] synonym: "carbothioacyl groups" RELATED [ChEBI:] is_a: CHEBI:49063 ! thioacyl group [Term] id: CHEBI:49067 name: univalent carbothioacyl group def: "A univalent carbothioacyl group is a group formed by loss of OH from the thiocarboxy group of a thiocarboxylic acid." [] synonym: "univalent carbothioacyl group" EXACT [ChEBI:] synonym: "univalent carbothioacyl groups" RELATED [ChEBI:] is_a: CHEBI:49066 ! carbothioacyl group [Term] id: CHEBI:49068 name: divalent carbothioacyl group def: "A divalent carbothioacyl group is a group formed by loss of OH from two thiocarboxy groups of a polythiocarboxylic acid." [] synonym: "divalent carbothioacyl group" EXACT [ChEBI:] synonym: "divalent carbothioacyl groups" RELATED [ChEBI:] is_a: CHEBI:49066 ! carbothioacyl group [Term] id: CHEBI:49069 name: 4-phospho-D-threonic acid def: "A 4-phosphothreonic acid that has formula C4H9O8P." [] synonym: "(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-VLPMYPOQDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10165248 "Beilstein Registry Number" is_a: CHEBI:49064 ! 4-phosphothreonic acid relationship: is_enantiomer_of CHEBI:41917 ! 4-phospho-L-threonic acid [Term] id: CHEBI:4907 name: etidronic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:49070 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid that has formula C9H10O4." [] synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-LUPCCAALDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:32328 ! 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid relationship: is_enantiomer_of CHEBI:49071 ! 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid [Term] id: CHEBI:49071 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid def: "A 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid that has formula C9H10O4." [] synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AEUBLTTWYCDTGM-MWXBQNGFDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:32328 ! 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid relationship: is_enantiomer_of CHEBI:49070 ! 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid [Term] id: CHEBI:49072 name: (R)-2,3-dihydroxy-3-methylbutanoate def: "A 2,3-dihydroxy-3-methylbutanoate that has formula C5H9O4." [] synonym: "(2R)-2,3-dihydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-Dihydroxy-isovalerate" RELATED [KEGG COMPOUND:] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1/fC5H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEYKUFKXGDTEU-ZDTAUCSGDJ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04272 "KEGG COMPOUND" is_a: CHEBI:11424 ! 2,3-dihydroxy-3-methylbutanoate relationship: is_conjugate_base_of CHEBI:15684 ! (R)-2,3-dihydroxy-3-methylbutanoic acid [Term] id: CHEBI:49073 name: beta-propiolactone def: "A propan-3-olide that has formula C3H4O2." [] synonym: "1,3-propiolactone" RELATED [ChemIDplus:] synonym: "2-oxetanone" RELATED [ChemIDplus:] synonym: "3-hydroxypropionic acid beta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "3-propanolide" RELATED [ChemIDplus:] synonym: "beta-lactone hydracrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-propanoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "beta-propiolactone" EXACT [NIST Chemistry WebBook:] synonym: "beta-Propiolakton" RELATED [NIST Chemistry WebBook:] synonym: "beta-propionolactone" RELATED [NIST Chemistry WebBook:] synonym: "betapron" RELATED [ChEBI:] synonym: "betaprone" RELATED [ChEBI:] synonym: "C3H4O2" RELATED FORMULA [ChEBI:] synonym: "hydracrylic acid beta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C3H4O2/c4-3-1-2-5-3/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VEZXCJBBBCKRPI-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "O=C1CCO1" RELATED SMILES [ChEBI:] synonym: "oxetan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "propanolide" RELATED [ChemIDplus:] synonym: "propiolactona" RELATED INN [ChemIDplus:] synonym: "propiolactone" RELATED INN [ChemIDplus:] synonym: "propiolactonum" RELATED INN [ChemIDplus:] xref: Beilstein:1360 "Beilstein Registry Number" xref: ChemIDplus:57-57-8 "CAS Registry Number" xref: Gmelin:141556 "Gmelin Registry Number" xref: NIST Chemistry WebBook:57-57-8 "CAS Registry Number" is_a: CHEBI:49074 ! propan-3-olide relationship: has_functional_parent CHEBI:33404 ! 3-hydroxypropionic acid relationship: has_parent_hydride CHEBI:30965 ! oxetane [Term] id: CHEBI:49074 name: propan-3-olide is_a: CHEBI:49043 ! beta-lactone [Term] id: CHEBI:49075 name: 2-formylglutaric acid def: "The 2-formyl derivative of glutaric acid." [] synonym: "2-Formylglutarate" RELATED [KEGG COMPOUND:] synonym: "2-formylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUKFRCHLYPKSR-PSPNOWEWCX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16159 "KEGG COMPOUND" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: is_conjugate_acid_of CHEBI:58776 ! 2-formylglutarate(2-) [Term] id: CHEBI:49076 name: (S)-2-hydroxymethylglutaric acid def: "A 2-hydroxymethylglutaric acid that has formula C6H10O5." [] synonym: "(2S)-2-(hydroxymethyl)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(Hydroxymethyl)glutarate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-ZEACDCQADI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C16390 "KEGG COMPOUND" is_a: CHEBI:49077 ! 2-hydroxymethylglutaric acid relationship: is_enantiomer_of CHEBI:49078 ! (R)-2-hydroxymethylglutaric acid [Term] id: CHEBI:49077 name: 2-hydroxymethylglutaric acid def: "The 2-hydroxymethyl derivative of glutaric acid." [] synonym: "2-(hydroxymethyl)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-PSPNOWEWCO" RELATED InChIKey [ChEBI:] synonym: "OCC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: is_conjugate_acid_of CHEBI:58777 ! 2-hydroxymethylglutarate [Term] id: CHEBI:49078 name: (R)-2-hydroxymethylglutaric acid def: "A 2-hydroxymethylglutaric acid that has formula C6H10O5." [] synonym: "(2R)-2-(hydroxymethyl)pentanedioic acid" RELATED [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-IUHXBNEWDS" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:49077 ! 2-hydroxymethylglutaric acid relationship: is_enantiomer_of CHEBI:49076 ! (S)-2-hydroxymethylglutaric acid [Term] id: CHEBI:49080 name: marmesin def: "A psoralen that has formula C14H14O4." [] synonym: "2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FWYSBEAFFPBAQU-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:200868 "Beilstein Registry Number" xref: Beilstein:85846 "Beilstein Registry Number" is_a: CHEBI:26369 ! psoralens [Term] id: CHEBI:49081 name: 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid def: "A cyclic ketone that has formula C14H14N2O8." [] synonym: "6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMYDVEVERVKIFT-GYZVNBTLCY" RELATED InChIKey [ChEBI:] synonym: "NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C15599 "KEGG COMPOUND" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:27093 ! tricarboxylic acid is_a: CHEBI:3992 ! cyclic ketone relationship: is_conjugate_acid_of CHEBI:58778 ! 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate [Term] id: CHEBI:49083 name: (-)-marmesin def: "A marmesin that has formula C14H14O4." [] synonym: "(2R)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C14H14O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWYSBEAFFPBAQU-GFCCVEGCBG" RELATED InChIKey [ChEBI:] xref: Beilstein:85845 "Beilstein Registry Number" xref: ChemIDplus:495-32-9 "CAS Registry Number" is_a: CHEBI:49080 ! marmesin relationship: is_enantiomer_of CHEBI:6695 ! (+)-marmesin [Term] id: CHEBI:49084 name: N-acyl-D-glutamates(1-) synonym: "[O-]C(=O)CC[C@@H]([NH2+]C([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7NO5R" RELATED FORMULA [ChEBI:] synonym: "N-acyl-D-glutamate(1-)" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:29986 ! D-glutamate(1-) relationship: is_conjugate_acid_of CHEBI:17503 ! N-acyl-D-glutamates(2-) relationship: is_conjugate_base_of CHEBI:49085 ! N-acyl-D-glutamic acid [Term] id: CHEBI:49085 name: N-acyl-D-glutamic acid synonym: "C6H8NO5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-acyl-D-glutamic acid" EXACT [ChEBI:] synonym: "N-acyl-D-glutamic acid" EXACT [UniProt:] synonym: "N-acyl-D-glutamic acids" RELATED [ChEBI:] synonym: "OC(=O)CC[C@@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06379 "KEGG COMPOUND" is_a: CHEBI:15778 ! N-acyl-D-amino acid relationship: has_functional_parent CHEBI:15966 ! D-glutamic acid relationship: has_functional_parent CHEBI:216265 ! 2-Amino-pentanedioic acid relationship: is_conjugate_acid_of CHEBI:49084 ! N-acyl-D-glutamates(1-) [Term] id: CHEBI:49086 name: CDP-choline(1+) def: "A nucleotide-(amino alcohol)s that has formula C14H27N4O11P2." [] synonym: "5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27N4O11P2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester" RELATED [ChemIDplus:] synonym: "InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1/fC14H27N4O11P2/h22,24H,15H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZPDXZPRHQOCG-DPMSPSRTDP" RELATED InChIKey [ChEBI:] xref: Beilstein:4169611 "Beilstein Registry Number" xref: ChemIDplus:1256-10-6 "CAS Registry Number" is_a: CHEBI:25604 ! nucleotide-(amino alcohol)s relationship: is_conjugate_acid_of CHEBI:16436 ! CDP-choline relationship: is_conjugate_acid_of CHEBI:58779 ! CDP-choline(1-) [Term] id: CHEBI:49087 name: 2,6-dihydroxynicotinic acid def: "A pyridine that has formula C6H5NO4." [] synonym: "2,6-Dihydroxynicotinate" RELATED [KEGG COMPOUND:] synonym: "2,6-dihydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/f/h8-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZQNUHGOYVJI-QJJCGLHRCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(O)nc1O" RELATED SMILES [ChEBI:] xref: Beilstein:136983 "Beilstein Registry Number" xref: KEGG COMPOUND:C15523 "KEGG COMPOUND" is_a: CHEBI:26421 ! pyridines relationship: has_functional_parent CHEBI:15940 ! nicotinic acid relationship: is_conjugate_acid_of CHEBI:58780 ! 2,6-dihydroxynicotinate [Term] id: CHEBI:490877 name: 9-(2,3-dideoxy-beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one alt_id: CHEBI:158219 alt_id: CHEBI:39738 alt_id: CHEBI:475381 alt_id: CHEBI:668806 is_a: CHEBI:48442 ! purine 2',3'-dideoxyribonucleoside [Term] id: CHEBI:49088 name: D-tagatofuranose def: "A D-tagatose that has formula C6H12O6." [] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-OEXCPVAWBU" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2206307 "Beilstein Registry Number" is_a: CHEBI:16443 ! D-tagatose [Term] id: CHEBI:49089 name: beta-D-tagatofuranose def: "A D-tagatofuranose that has formula C6H12O6." [] synonym: "beta-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-DPYQTVNSBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2042252 "Beilstein Registry Number" is_a: CHEBI:49088 ! D-tagatofuranose [Term] id: CHEBI:49090 name: alpha-D-tagatofuranose def: "A D-tagatofuranose that has formula C6H12O6." [] synonym: "alpha-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFSUNEUAIZKAJO-VANKVMQKBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2206309 "Beilstein Registry Number" is_a: CHEBI:49088 ! D-tagatofuranose [Term] id: CHEBI:49091 name: alpha-D-tagatopyranose def: "A D-tagatopyranose that has formula C6H12O6." [] synonym: "alpha-D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-VANKVMQKBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1617527 "Beilstein Registry Number" is_a: CHEBI:4249 ! D-tagatopyranose [Term] id: CHEBI:49092 name: beta-D-tagatopyranose def: "A D-tagatopyranose that has formula C6H12O6." [] synonym: "beta-D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LKDRXBCSQODPBY-DPYQTVNSBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1617528 "Beilstein Registry Number" is_a: CHEBI:4249 ! D-tagatopyranose [Term] id: CHEBI:49093 name: keto-D-tagatose 1,6-bisphosphate def: "A D-tagatose 1,6-bisphosphate that has formula C6H14O12P2." [] synonym: "1,6-di-O-phosphono-D-tagatose" RELATED [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XPYBSIWDXQFNMH-WEZHCDBMDI" RELATED InChIKey [ChEBI:] synonym: "keto-D-tagatose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:16743 ! D-tagatose 1,6-bisphosphate relationship: has_functional_parent CHEBI:47693 ! keto-D-tagatose [Term] id: CHEBI:49094 name: tagatose 6-phosphate synonym: "6-O-phosphono-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonotagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24971 ! ketohexose monophosphate [Term] id: CHEBI:49095 name: beta-amino-acid anion is_a: CHEBI:37022 ! amino-acid anion [Term] id: CHEBI:49096 name: 3-aminoisobutyrate def: "A beta-amino-acid anion that has formula C4H8NO2." [] synonym: "3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC(CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-VGLFIPCICD" RELATED InChIKey [ChEBI:] is_a: CHEBI:49095 ! beta-amino-acid anion relationship: is_conjugate_base_of CHEBI:27389 ! 3-aminoisobutyric acid [Term] id: CHEBI:49097 name: (R)-3-aminoisobutyrate def: "A 3-aminoisobutyrate that has formula C4H8NO2." [] synonym: "(2R)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-ZOCRBCCGDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:49096 ! 3-aminoisobutyrate relationship: is_conjugate_base_of CHEBI:16320 ! (R)-3-aminoisobutyric acid relationship: is_enantiomer_of CHEBI:18188 ! (S)-3-aminoisobutyrate [Term] id: CHEBI:49098 name: (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one def: "A cyclic ketone that has formula C18H18O7." [] synonym: "(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-2,4-cyclohexadien-1-one" RELATED [KEGG COMPOUND:] synonym: "C18H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMFXPHNKTUIKLV-GOSISDBHBZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15591 "KEGG COMPOUND" is_a: CHEBI:3992 ! cyclic ketone relationship: has_functional_parent CHEBI:16204 ! phloroglucinol relationship: has_parent_hydride CHEBI:37610 ! cyclohexa-1,3-diene relationship: is_conjugate_acid_of CHEBI:58781 ! (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate [Term] id: CHEBI:49099 name: methyl(phenyl)malonic acid def: "An aryl(methyl)malonic acid that has formula C10H10O4." [] synonym: "C10H10O4" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XIWBCMGFBNMOMY-KZZMUEETCL" RELATED InChIKey [ChEBI:] synonym: "methyl(phenyl)propanedioic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1961064 "Beilstein Registry Number" is_a: CHEBI:15849 ! aryl(methyl)malonic acid [Term] id: CHEBI:49100 name: adenosylcobalamin 5'-phosphate synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)N4C=[N]([Co+](C[C@H]5O[C@H]([C@H](O)[C@@H]5O)n5cnc6c(N)ncnc56)N1\\C3=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)c1cc(C)c(C)cc41" RELATED SMILES [ChEBI:] synonym: "AdoCbl-5'P" RELATED [ChemIDplus:] synonym: "C72H101CoN18O20P2" RELATED FORMULA [ChEBI:] synonym: "cobamamide 5'-phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1/fC62H89N13O17P2.C10H12N5O3.Co/h69,84-85H,63-68H2;11H2;/q-2;;m/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKESCEDFYCGFMC-BDQWQUHBDI" RELATED InChIKey [ChEBI:] synonym: "vitamin B12 coenzyme 5'-phosphate" RELATED [ChemIDplus:] xref: ChemIDplus:39044-48-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:18408 ! adenosylcobalamin [Term] id: CHEBI:49101 name: N-(3,4-dichlorophenyl)malonamic acid synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7Cl2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JEFJREKVJYACNK-ROUYVKNBCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:17722-36-0 "CAS Registry Number" xref: KEGG COMPOUND:C04205 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:43991 ! malonamic acid relationship: is_conjugate_acid_of CHEBI:17318 ! N-(3,4-dichlorophenyl)malonamate [Term] id: CHEBI:49102 name: malonamate def: "A beta-amino-acid anion that has formula C3H4NO3." [] synonym: "3-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1/fC3H4NO3/h4H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGJMROBVSBIBKP-MRDHCCMWCD" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:49095 ! beta-amino-acid anion relationship: is_conjugate_base_of CHEBI:43991 ! malonamic acid [Term] id: CHEBI:49103 name: drug metabolite synonym: "drug metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:49104 name: heteroarenecarbaldehyde is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:49105 name: thiamine(2+) dichloride def: "A thiamine that has formula C12H17N4OS.HCl.Cl." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" RELATED SMILES [ChEBI:] synonym: "C12H17N4OS.HCl.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C12H18Cl2N4OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1/fC12H18N4OS.2Cl/h13H3;2*1h/q+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPJRMOMPQZCRJU-SHMVTOCDCH" RELATED InChIKey [ChEBI:] synonym: "thiamine chloride hydrochloride" RELATED [ChemIDplus:] synonym: "thiamine dichloride" RELATED [ChemIDplus:] synonym: "thiamine HCl" RELATED [ChemIDplus:] synonym: "thiamine hydrochloride" RELATED [ChemIDplus:] synonym: "thiaminium chloride hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:3642937 "Beilstein Registry Number" xref: Beilstein:3851771 "Beilstein Registry Number" xref: ChemIDplus:67-03-8 "CAS Registry Number" xref: Gmelin:31154 "Gmelin Registry Number" xref: Gmelin:691133 "Gmelin Registry Number" xref: KEGG DRUG:D02094 "KEGG DRUG" is_a: CHEBI:26948 ! thiamine relationship: has_part CHEBI:49107 ! thiamine(2+) [Term] id: CHEBI:49106 name: oxepane synonym: "C1CCCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHHKSVZZTYJVEG-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent [Term] id: CHEBI:49107 name: thiamine(2+) def: "A thiamine that has formula C12H18N4OS." [] synonym: "3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N4OS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1/fC12H18N4OS/h13H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JZRWCGZRTZMZEH-FFXPRRHRCO" RELATED InChIKey [ChEBI:] xref: Beilstein:3627364 "Beilstein Registry Number" xref: Gmelin:677220 "Gmelin Registry Number" is_a: CHEBI:26948 ! thiamine relationship: is_conjugate_acid_of CHEBI:18385 ! thiamine(1+) [Term] id: CHEBI:49108 name: dopachrome def: "A quinone that has formula C9H7NO4." [] synonym: "2,3,5,6-tetrahydro-5,6-dioxo-1H-indole-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-NDKGDYFDCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CC2=CC(=O)C(=O)C=C2N1" RELATED SMILES [ChEBI:] xref: Beilstein:181818 "Beilstein Registry Number" xref: ChemIDplus:3571-34-4 "CAS Registry Number" is_a: CHEBI:36141 ! quinone relationship: is_tautomer_of CHEBI:2003 ! 5,6-dihydroxyindole-2-carboxylic acid [Term] id: CHEBI:49109 name: D-dopachrome def: "The D-enantiomer of dopachrome." [] synonym: "(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] synonym: "D-Dopachrome" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-WIFQDDLRDF" RELATED InChIKey [ChEBI:] xref: Beilstein:6059857 "Beilstein Registry Number" xref: KEGG COMPOUND:C15566 "KEGG COMPOUND" is_a: CHEBI:49108 ! dopachrome relationship: is_conjugate_acid_of CHEBI:58782 ! D-dopachrome(1-) relationship: is_enantiomer_of CHEBI:15772 ! L-dopachrome [Term] id: CHEBI:4911 name: etoposide alt_id: CHEBI:168607 def: "A beta-D-glucoside that has formula C29H32O13." [] synonym: "(-)-etoposide" RELATED [DrugBank:] synonym: "(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)" RELATED [ChemIDplus:] synonym: "4-demethylepipodophyllotoxin beta-D-ethylideneglucoside" RELATED [ChemIDplus:] synonym: "9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one" RELATED [ChemIDplus:] synonym: "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C29H32O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "Eposin" RELATED BRAND_NAME [DrugBank:] synonym: "Etopophos" RELATED BRAND_NAME [DrugBank:] synonym: "Etoposide" EXACT [KEGG COMPOUND:] synonym: "etoposide" RELATED INN [ChemIDplus:] synonym: "Etoposido" RELATED INN [ChemIDplus:] synonym: "etoposidum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJJPUSNTGOMMGY-MRVIYFEKBZ" RELATED InChIKey [ChEBI:] synonym: "Lastet" RELATED BRAND_NAME [DrugBank:] synonym: "Toposar" RELATED BRAND_NAME [DrugBank:] synonym: "trans-Etoposide" RELATED [DrugBank:] synonym: "Vepesid" RELATED BRAND_NAME [DrugBank:] synonym: "VP-16" RELATED [KEGG COMPOUND:] xref: ChemIDplus:33419-42-0 "CAS Registry Number" xref: DrugBank:DB00773 "DrugBank" xref: KEGG COMPOUND:33419-42-0 "CAS Registry Number" xref: KEGG COMPOUND:C01576 "KEGG COMPOUND" xref: KEGG DRUG:D00125 "KEGG DRUG" xref: Patent:US3524844 "Patent" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:50305 ! podophyllotoxin [Term] id: CHEBI:49110 name: peripheral nervous system drug def: "A drug that acts principally at one or more sites within the peripheral neuroeffector systems, the autonomic system, and motor nerve-skeletal system." [] synonym: "peripheral nervous system agent" RELATED [ChEBI:] synonym: "peripheral nervous system drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:49111 name: molybdenum protein synonym: "molybdenum protein" EXACT [COMe:] synonym: "molybdenum proteins" RELATED [ChEBI:] xref: COMe:PRX000599 "COMe" is_a: CHEBI:35134 ! metalloprotein [Term] id: CHEBI:49112 name: molybdenum-pyranopterin protein synonym: "molybdenum-pyranopterin protein" EXACT [COMe:] synonym: "molybdenum-pyranopterin proteins" RELATED [ChEBI:] xref: COMe:PRX001183 "COMe" is_a: CHEBI:49111 ! molybdenum protein is_a: CHEBI:49113 ! metal-pyranopterin protein [Term] id: CHEBI:49113 name: metal-pyranopterin protein synonym: "metal-pyranopterin protein" EXACT [COMe:] synonym: "metal-pyranopterin proteins" RELATED [ChEBI:] xref: COMe:PRX000102 "COMe" is_a: CHEBI:35134 ! metalloprotein is_a: CHEBI:49115 ! pyranopterin protein [Term] id: CHEBI:49114 name: pterin protein synonym: "pterin protein" EXACT [COMe:] synonym: "pterin proteins" RELATED [ChEBI:] xref: COMe:PRX000429 "COMe" is_a: CHEBI:36072 ! organic prosthetic-group protein [Term] id: CHEBI:49115 name: pyranopterin protein synonym: "pyranopterin protein" EXACT [COMe:] synonym: "pyranopterin proteins" RELATED [ChEBI:] xref: COMe:PRX000011 "COMe" is_a: CHEBI:49114 ! pterin protein [Term] id: CHEBI:49116 name: metal-bis(pyranopterin) protein synonym: "metal-bis(pyranopterin) proteins" RELATED [ChEBI:] synonym: "metal-bis-pyranopterin protein" RELATED [COMe:] xref: COMe:PRX000100 "COMe" is_a: CHEBI:35134 ! metalloprotein is_a: CHEBI:49115 ! pyranopterin protein [Term] id: CHEBI:49117 name: tungsten-bis(pyranopterin) protein synonym: "tungsten-bis(pyranopterin) proteins" RELATED [ChEBI:] synonym: "tungsten-bis-pyranopterin protein" RELATED [COMe:] xref: COMe:PRX001071 "COMe" is_a: CHEBI:49116 ! metal-bis(pyranopterin) protein [Term] id: CHEBI:49118 name: sulfite oxidase is_a: CHEBI:49112 ! molybdenum-pyranopterin protein relationship: has_part CHEBI:21273 ! (L-cysteinato)(molybdopterin)molybdenum [Term] id: CHEBI:49119 name: molybdenum formate dehydrogenase is_a: CHEBI:49120 ! formate dehydrogenase is_a: CHEBI:49121 ! molybdenum-bis(pyranopterin) protein relationship: has_part CHEBI:21386 ! bis(molybdopterin guanine dinucleotide)(L-selenocysteinato)molybdenum [Term] id: CHEBI:4912 name: etorphine def: "A morphinane alkaloid that has formula C25H33NO4." [] synonym: "19-Propylorvinol" RELATED [ChemIDplus:] synonym: "2R-[(4R,4aR,7R,7aR,12bS,14R)-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-14-yl]pentan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydro-7-alpha-(1-(R)-hydroxy-1-methylbutyl)-O(sup 6)-methyl-6,14-endo-ethenomorphine" RELATED [ChemIDplus:] synonym: "7-alpha-(1-(R)-Hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine" RELATED [ChemIDplus:] synonym: "7alpha-Etorphine" RELATED [ChemIDplus:] synonym: "[H][C@@]1(C[C@]23C=C[C@]1(OC)[C@@H]4Oc5cccc6C[C@H]2N(C)CC[C@@]34c56)[C@](C)(O)CCC" RELATED SMILES [ChEBI:] synonym: "C25H33NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "etorfina" RELATED INN [ChEBI:] synonym: "etorphine" RELATED INN [ChEBI:] synonym: "etorphine" RELATED INN [ChemIDplus:] synonym: "etorphinum" RELATED INN [ChEBI:] synonym: "InChI=1/C25H33NO3/c1-5-9-22(2,27)18-15-23-10-11-25(18,28-4)21-24(23)12-13-26(3)19(23)14-16-7-6-8-17(29-21)20(16)24/h6-8,10-11,18-19,21,27H,5,9,12-15H2,1-4H3/t18-,19-,21-,22-,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRHQPCRIZNMZIZ-MASJHSKDBF" RELATED InChIKey [ChEBI:] synonym: "Tetrahydro-7-alpha-(2-hydroxy-2-pentyl)-6,14-endo-ethenooripavine" RELATED [ChemIDplus:] xref: Beilstein:4920991 "Beilstein Registry Number" xref: ChemIDplus:14521-96-1 "CAS Registry Number" xref: DrugBank:DB01497 "DrugBank" xref: KEGG COMPOUND:C11793 "KEGG COMPOUND" xref: Patent:BE618392 "Patent" xref: Patent:GB937214 "Patent" xref: Patent:US3763167 "Patent" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:30879 ! alcohol relationship: has_role CHEBI:35482 ! opioid analgesic [Term] id: CHEBI:49120 name: formate dehydrogenase is_a: CHEBI:49116 ! metal-bis(pyranopterin) protein [Term] id: CHEBI:49121 name: molybdenum-bis(pyranopterin) protein synonym: "molybdenum-bis(pyranopterin) proteins" RELATED [ChEBI:] is_a: CHEBI:49111 ! molybdenum protein is_a: CHEBI:49116 ! metal-bis(pyranopterin) protein [Term] id: CHEBI:49122 name: tungsten formate dehydrogenase is_a: CHEBI:49117 ! tungsten-bis(pyranopterin) protein is_a: CHEBI:49120 ! formate dehydrogenase [Term] id: CHEBI:49123 name: dimethyl sulfoxide reductase is_a: CHEBI:49121 ! molybdenum-bis(pyranopterin) protein relationship: has_part CHEBI:21392 ! bis(molybdopterin guanine dinucleotide)(L-serinato)molybdenum [Term] id: CHEBI:49124 name: N-(beta-D-glucosyl)nicotinic acid def: "A N-(D-glucopyranosyl)nicotinic acid that has formula C12H16NO7." [] synonym: "3-carboxy-1-beta-D-glucopyranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1/fC12H16NO7/h18H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-GYJGPRDMDA" RELATED InChIKey [ChEBI:] synonym: "N-Glucosylnicotinate" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6742482 "Beilstein Registry Number" xref: KEGG COMPOUND:C03003 "KEGG COMPOUND" is_a: CHEBI:7285 ! N-(D-glucopyranosyl)nicotinic acid relationship: is_conjugate_acid_of CHEBI:49125 ! N-(beta-D-glucosyl)nicotinate [Term] id: CHEBI:49125 name: N-(beta-D-glucosyl)nicotinate def: "A N-(D-glucopyranosyl)nicotinate that has formula C12H15NO7." [] synonym: "1-beta-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-KAMPLNKDBI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:7390118 "Beilstein Registry Number" is_a: CHEBI:15917 ! N-(D-glucopyranosyl)nicotinate relationship: is_conjugate_base_of CHEBI:49124 ! N-(beta-D-glucosyl)nicotinic acid [Term] id: CHEBI:49126 name: 2-deoxy-2-fluoro-D-glucopyranose def: "A 2-deoxy-2-fluoro-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-IVMDWMLBBC" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680749 "Beilstein Registry Number" is_a: CHEBI:49137 ! 2-deoxy-2-fluoro-D-glucose is_a: CHEBI:49140 ! 2-deoxy-2-fluorohexopyranose relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose [Term] id: CHEBI:49127 name: fluorine-18 radiopharmaceutical is_a: CHEBI:49133 ! fluorine-18 molecular entity relationship: has_role CHEBI:35232 ! radiopharmaceutical [Term] id: CHEBI:49128 name: 2-deoxy-2-fluoro-beta-D-glucose def: "A 2-deoxy-2-fluoro-D-glucopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-QZABAPFNBH" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907386 "Beilstein Registry Number" is_a: CHEBI:49126 ! 2-deoxy-2-fluoro-D-glucopyranose relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:4913 name: etretinate alt_id: CHEBI:104193 def: "An enoate ester that has formula C23H30O3." [] synonym: "3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonanetetraenoic acid ethyl ester" RELATED [ChemIDplus:] synonym: "C23H30O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)cc(OC)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl (all-E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate" RELATED [ChemIDplus:] synonym: "Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate" RELATED [ChemIDplus:] synonym: "etretinate" RELATED INN [ChemIDplus:] synonym: "etretinate" RELATED INN [ChEBI:] synonym: "etretinato" RELATED INN [ChemIDplus:] synonym: "etretinatum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=HQMNCQVAMBCHCO-DJRRULDNBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2225606 "Beilstein Registry Number" xref: ChemIDplus:54350-48-0 "CAS Registry Number" xref: DrugBank:DB00926 "DrugBank" xref: KEGG DRUG:D00316 "KEGG DRUG" xref: LIPID MAPS:LMPR01090046 "LIPID MAPS instance" xref: Patent:DE2414619 "Patent" xref: Patent:US4105681 "Patent" xref: Patent:US4215215 "Patent" is_a: CHEBI:26537 ! retinoid is_a: CHEBI:51702 ! enoate ester relationship: has_role CHEBI:50176 ! keratolytic drug [Term] id: CHEBI:49130 name: 2-deoxy-2-((18)F)fluoro-D-glucopyranose def: "A 2-deoxy-2-((18)F)fluoro-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-GLCXRVCCFU" RELATED InChIKey [ChEBI:] xref: Beilstein:2047723 "Beilstein Registry Number" xref: Beilstein:8319511 "Beilstein Registry Number" is_a: CHEBI:49126 ! 2-deoxy-2-fluoro-D-glucopyranose is_a: CHEBI:49134 ! 2-deoxy-2-((18)F)fluoro-D-glucose [Term] id: CHEBI:49131 name: 2-deoxy-2-((18)F)fluoro-beta-D-glucose alt_id: CHEBI:594233 def: "A 2-deoxy-2-fluoro-beta-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-RCVQEXLNFJ" RELATED InChIKey [ChEBI:] xref: Beilstein:7972575 "Beilstein Registry Number" is_a: CHEBI:49128 ! 2-deoxy-2-fluoro-beta-D-glucose is_a: CHEBI:49130 ! 2-deoxy-2-((18)F)fluoro-D-glucopyranose [Term] id: CHEBI:49132 name: 2-deoxy-2-fluoro-alpha-D-glucose alt_id: CHEBI:42633 alt_id: CHEBI:49129 def: "A 2-deoxy-2-fluoro-D-glucopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2FLUORO-GLUCOSE" RELATED [PDBeChem:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-UKFBFLRUBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907387 "Beilstein Registry Number" xref: PDBeChem:G2F "PDBeChem" is_a: CHEBI:49126 ! 2-deoxy-2-fluoro-D-glucopyranose relationship: has_parent_hydride CHEBI:17925 ! alpha-D-glucose [Term] id: CHEBI:49133 name: fluorine-18 molecular entity is_a: CHEBI:24062 ! fluorine molecular entity relationship: has_part CHEBI:36939 ! fluorine-18 atom [Term] id: CHEBI:49134 name: 2-deoxy-2-((18)F)fluoro-D-glucose synonym: "((18)F)-2-fluoro-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "(18)F fluorodeoxyglucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-((18)F)fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-((18)F)fluoroglucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-(fluoro-(18)F)-D-glucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-fluoro-(18)F-D-glucose" RELATED [ChemIDplus:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "fluorine-18 fluorodeoxyglucose" RELATED [ChemIDplus:] synonym: "Fluorodeoxyglucose F18" RELATED [ChemIDplus:] xref: ChemIDplus:63503-12-8 "CAS Registry Number" is_a: CHEBI:49127 ! fluorine-18 radiopharmaceutical is_a: CHEBI:49137 ! 2-deoxy-2-fluoro-D-glucose [Term] id: CHEBI:49135 name: 2-deoxy-2-fluoro-aldehydo-D-glucose def: "A 2-deoxy-2-fluoro-D-glucose that has formula C6H11FO5." [] synonym: "(2R,3S,4R,5R)-2-fluoro-3,4,5,6-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "2-deoxy-2-fluoro-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOYNUTHNTBLRMT-SLPGGIOYBN" RELATED InChIKey [ChEBI:] xref: Beilstein:5732367 "Beilstein Registry Number" is_a: CHEBI:49137 ! 2-deoxy-2-fluoro-D-glucose relationship: has_functional_parent CHEBI:42758 ! aldehydo-D-glucose [Term] id: CHEBI:49136 name: 2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose def: "A 2-deoxy-2-fluoro-aldehydo-D-glucose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AOYNUTHNTBLRMT-MXWOLSILFM" RELATED InChIKey [ChEBI:] xref: Beilstein:8319880 "Beilstein Registry Number" is_a: CHEBI:49134 ! 2-deoxy-2-((18)F)fluoro-D-glucose is_a: CHEBI:49135 ! 2-deoxy-2-fluoro-aldehydo-D-glucose [Term] id: CHEBI:49137 name: 2-deoxy-2-fluoro-D-glucose synonym: "2-deoxy-2-fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:49138 name: fluoro sugar is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:49139 name: 2-deoxy-2-fluorohexose is_a: CHEBI:49138 ! fluoro sugar [Term] id: CHEBI:49140 name: 2-deoxy-2-fluorohexopyranose synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "OCC1OC(O)C(F)C(O)C1O" RELATED SMILES [ChEBI:] is_a: CHEBI:49139 ! 2-deoxy-2-fluorohexose [Term] id: CHEBI:49141 name: 2-deoxy-2-fluoro-D-galactopyranose def: "A 2-deoxy-2-fluorohexopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-GASJEMHNBB" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1364006 "Beilstein Registry Number" is_a: CHEBI:49140 ! 2-deoxy-2-fluorohexopyranose relationship: has_functional_parent CHEBI:4139 ! D-galactopyranose [Term] id: CHEBI:49143 name: 2-deoxy-2-fluoro-alpha-D-galactose alt_id: CHEBI:42769 alt_id: CHEBI:49142 def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-DVKNGEFBBV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5476895 "Beilstein Registry Number" xref: PDBeChem:GAF "PDBeChem" is_a: CHEBI:49141 ! 2-deoxy-2-fluoro-D-galactopyranose relationship: has_functional_parent CHEBI:28061 ! alpha-D-galactose [Term] id: CHEBI:49145 name: 2-deoxy-2-fluoro-beta-D-galactose alt_id: CHEBI:39818 alt_id: CHEBI:49144 def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE" RELATED [PDBeChem:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-VFUOTHLCBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2433901 "Beilstein Registry Number" xref: PDBeChem:2FG "PDBeChem" is_a: CHEBI:49141 ! 2-deoxy-2-fluoro-D-galactopyranose relationship: has_functional_parent CHEBI:27667 ! beta-D-galactose [Term] id: CHEBI:49146 name: 2-deoxy-2-fluoro-D-mannopyranose def: "A 2-deoxy-2-fluorohexopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-CBPJZXOFBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4904184 "Beilstein Registry Number" is_a: CHEBI:49140 ! 2-deoxy-2-fluorohexopyranose relationship: has_functional_parent CHEBI:4208 ! D-mannopyranose [Term] id: CHEBI:49148 name: 2-deoxy-2-fluoro-alpha-D-mannose alt_id: CHEBI:43888 alt_id: CHEBI:49147 def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE" EXACT [PDBeChem:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-RXRWUWDJBD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1680750 "Beilstein Registry Number" xref: PDBeChem:MAF "PDBeChem" is_a: CHEBI:49146 ! 2-deoxy-2-fluoro-D-mannopyranose relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose [Term] id: CHEBI:49150 name: (R)-alpha-campholenaldehyde def: "An alpha-campholenaldehyde that has formula C10H16O." [] synonym: "(+)-campholenic aldehyde" RELATED [ChEBI:] synonym: "(R)-(+)-campholenic aldehyde" RELATED [ChEBI:] synonym: "(R)-2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde" RELATED [ChemIDplus:] synonym: "[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C[C@H]1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-Campholenal" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGCGGWYLHSJRFY-SECBINFHBB" RELATED InChIKey [ChEBI:] xref: Beilstein:2042103 "Beilstein Registry Number" xref: ChemIDplus:4501-58-0 "CAS Registry Number" is_a: CHEBI:48697 ! alpha-campholenaldehyde [Term] id: CHEBI:49151 name: 2-deoxy-2-((18)F)fluoro-D-mannopyranose def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-PRCAYWMUFY" RELATED InChIKey [ChEBI:] xref: Beilstein:8838861 "Beilstein Registry Number" is_a: CHEBI:49146 ! 2-deoxy-2-fluoro-D-mannopyranose [Term] id: CHEBI:49152 name: 2-deoxy-2-fluoro-beta-D-mannose alt_id: CHEBI:43930 alt_id: CHEBI:49149 def: "A 2-deoxy-2-fluoro-D-mannopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-fluoro-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2-FLUORO-BETA-D-MANNOSE" EXACT [PDBeChem:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-AIECOIEWBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1907385 "Beilstein Registry Number" xref: PDBeChem:MBF "PDBeChem" is_a: CHEBI:49146 ! 2-deoxy-2-fluoro-D-mannopyranose relationship: has_functional_parent CHEBI:28563 ! beta-D-mannose [Term] id: CHEBI:49153 name: 2-deoxy-2-((18)F)fluoro-D-galactopyranose def: "A 2-deoxy-2-fluoro-D-galactopyranose that has formula C6H11FO5." [] synonym: "2-deoxy-2-((18)F)fluoro-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1([18F])C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCXUVYAZINUVJD-MOOMFTQBFL" RELATED InChIKey [ChEBI:] xref: Beilstein:5735154 "Beilstein Registry Number" is_a: CHEBI:49141 ! 2-deoxy-2-fluoro-D-galactopyranose [Term] id: CHEBI:49154 name: 1,5,5-trimethylcyclopentene synonym: "1,1,2-Trimethylcyclopenta-2-ene" RELATED [ChemIDplus:] synonym: "1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14" RELATED FORMULA [ChEBI:] synonym: "CC1=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OHIIGLSGZTXTBM-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:2425375 "Beilstein Registry Number" xref: ChemIDplus:62184-83-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:49155 ! cyclopentene [Term] id: CHEBI:49155 name: cyclopentene def: "A cycloalkene that has formula C5H8." [] synonym: "1-Cyclopentene" RELATED [NIST Chemistry WebBook:] synonym: "C1CC=CC1" RELATED SMILES [ChEBI:] synonym: "C5H8" RELATED FORMULA [ChemIDplus:] synonym: "cyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LPIQUOYDBNQMRZ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:635707 "Beilstein Registry Number" xref: ChemIDplus:142-29-0 "CAS Registry Number" xref: NIST Chemistry WebBook:142-29-0 "CAS Registry Number" is_a: CHEBI:33643 ! cycloalkene [Term] id: CHEBI:49156 name: (6S)-vomifoliol def: "A vomifoliol that has formula C13H20O3." [] synonym: "(4S)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-ZKQKWALRBI" RELATED InChIKey [ChEBI:] xref: Beilstein:7688381 "Beilstein Registry Number" is_a: CHEBI:28258 ! vomifoliol [Term] id: CHEBI:49158 name: (6S,9S)-vomifoliol def: "A (6S)-vomifoliol that has formula C13H20O3." [] synonym: "(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-ZOLRFCATBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2331903 "Beilstein Registry Number" is_a: CHEBI:49156 ! (6S)-vomifoliol relationship: is_enantiomer_of CHEBI:49162 ! (6R,9R)-vomifoliol [Term] id: CHEBI:49159 name: leukotriene antagonist def: "A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level." [] synonym: "leukotriene antagonists" RELATED [ChEBI:] synonym: "leukotriene receptor antagonist" RELATED [ChEBI:] synonym: "leukotriene receptor antagonists" RELATED [ChEBI:] synonym: "LTRA" RELATED [DrugBank:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:49160 name: (6R,9S)-vomifoliol def: "A (6R)-vomifoliol that has formula C13H20O3." [] synonym: "(4R)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-BXQPDHIABA" RELATED InChIKey [ChEBI:] xref: Beilstein:2617867 "Beilstein Registry Number" is_a: CHEBI:49161 ! (6R)-vomifoliol relationship: is_enantiomer_of CHEBI:49164 ! (6S,9R)-vomifoliol [Term] id: CHEBI:49161 name: (6R)-vomifoliol def: "A vomifoliol that has formula C13H20O3." [] synonym: "(4R)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-LWRBJFJMBR" RELATED InChIKey [ChEBI:] is_a: CHEBI:28258 ! vomifoliol [Term] id: CHEBI:49162 name: (6R,9R)-vomifoliol def: "A (6R)-vomifoliol that has formula C13H20O3." [] synonym: "(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-ZWXQHPBJBX" RELATED InChIKey [ChEBI:] xref: Beilstein:10076947 "Beilstein Registry Number" is_a: CHEBI:49161 ! (6R)-vomifoliol relationship: is_enantiomer_of CHEBI:49158 ! (6S,9S)-vomifoliol [Term] id: CHEBI:49163 name: 6-fluoro-L-dopa def: "An organofluorine compound that has formula C9H10FNO4." [] synonym: "(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-fluoro-5-hydroxy-L-tyrosine" RELATED [ChemIDplus:] synonym: "2-fluoro-5-hydroxytyrosine" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-6-fluorophenylalanine" RELATED [ChemIDplus:] synonym: "6-fluoro-3,4-dihydroxy-L-phenylalanine" RELATED [ChEBI:] synonym: "6-fluoro-dopa" RELATED [ChemIDplus:] synonym: "6-fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAXWQORCRCBOCU-YANXRSLADX" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4693040 "Beilstein Registry Number" xref: ChemIDplus:75290-51-6 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:15765 ! L-dopa [Term] id: CHEBI:49164 name: (6S,9R)-vomifoliol alt_id: CHEBI:10020 alt_id: CHEBI:49157 alt_id: CHEBI:603182 alt_id: CHEBI:604876 def: "A (6S)-vomifoliol that has formula C13H20O3." [] synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one" RELATED [IUBMB:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPQMCAKZRXOZLB-KOIHBYQTBI" RELATED InChIKey [ChEBI:] synonym: "Vomifoliol" RELATED [KEGG COMPOUND:] xref: Beilstein:1877674 "Beilstein Registry Number" xref: KEGG COMPOUND:23526-45-6 "CAS Registry Number" xref: KEGG COMPOUND:C01760 "KEGG COMPOUND" is_a: CHEBI:49156 ! (6S)-vomifoliol relationship: is_enantiomer_of CHEBI:49160 ! (6R,9S)-vomifoliol [Term] id: CHEBI:49165 name: montelukast(1-) def: "An alkyl sulfide that has formula C35H35ClNO3S." [] synonym: "C35H35ClNO3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1/fC35H35ClNO3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCHDWCPVSPXUMX-ZLJIUZQJDG" RELATED InChIKey [ChEBI:] synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7612011 "Beilstein Registry Number" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:50730 ! montelukast [Term] id: CHEBI:49166 name: 6-((18)F)fluoro-L-dopa def: "A 6-fluoro-L-dopa that has formula C9H10FNO4." [] synonym: "((18)F)FDOPA" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-[2-((18)F)fluoro-4,5-dihydroxyphenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-((18)F)fluoro-5-hydroxy-L-tyrosine" RELATED [ChEBI:] synonym: "2-(fluoro-(18)F)-5-hydroxy-L-tyrosine" RELATED [ChemIDplus:] synonym: "3-(2-fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:] synonym: "6-((18)F)fluoro-3,4-dihydroxy-L-phenylalanine" RELATED [ChEBI:] synonym: "6-((18)F)fluoro-L-DOPA" EXACT [ChemIDplus:] synonym: "6-((18)F)fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:] synonym: "fluorine-18-fluoro-L-DOPA" RELATED [ChemIDplus:] synonym: "fluorodopa ((18)F)" RELATED [ChemIDplus:] synonym: "fluorodopa F18" RELATED INN [ChemIDplus:] synonym: "InChI=1/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAXWQORCRCBOCU-XAYRCMJFHN" RELATED InChIKey [ChEBI:] synonym: "L-6-((18)F)fluoro-DOPA" RELATED [ChemIDplus:] synonym: "N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7254224 "Beilstein Registry Number" xref: ChemIDplus:92812-82-3 "CAS Registry Number" is_a: CHEBI:49127 ! fluorine-18 radiopharmaceutical is_a: CHEBI:49163 ! 6-fluoro-L-dopa [Term] id: CHEBI:49167 name: anti-asthmatic drug def: "A drug used to treat asthma." [] synonym: "anti-asthmatic agent" RELATED [ChEBI:] synonym: "anti-asthmatic agents" RELATED [ChEBI:] synonym: "anti-asthmatic drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:49168 name: dopa alt_id: CHEBI:366178 def: "A hydroxyphenylalanine that has formula C9H11NO4." [] synonym: "(+-)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "(+-)-dopa" RELATED [ChemIDplus:] synonym: "(R,S)-dopa" RELATED [ChemIDplus:] synonym: "2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4'-dihydroxyphenylalanine" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-DL-tyrosine" RELATED [ChemIDplus:] synonym: "3-hydroxytyrosine" RELATED [IUPAC:] synonym: "beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "DL-3,4-dopa" RELATED [ChemIDplus:] synonym: "dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "DL-beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST Chemistry WebBook:] synonym: "DL-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "DL-dioxyphenylalanine" RELATED [ChemIDplus:] synonym: "dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTDRDQBEARUVNC-NDKGDYFDCQ" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1462084 "Beilstein Registry Number" xref: ChemIDplus:63-84-3 "CAS Registry Number" xref: Gmelin:51382 "Gmelin Registry Number" xref: NIST Chemistry WebBook:63-84-3 "CAS Registry Number" is_a: CHEBI:24734 ! hydroxyphenylalanine [Term] id: CHEBI:49169 name: D-dopa alt_id: CHEBI:453821 def: "A dopa that has formula C9H11NO4." [] synonym: "(+)-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "(+)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxy-D-phenylalanine" RELATED [ChemIDplus:] synonym: "3-hydroxy-D-tyrosine" RELATED [ChemIDplus:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "D-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "D-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "D-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "dopa D-form" RELATED [ChemIDplus:] synonym: "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WTDRDQBEARUVNC-WIFQDDLRDB" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2417637 "Beilstein Registry Number" xref: ChemIDplus:5796-17-8 "CAS Registry Number" xref: Gmelin:1862048 "Gmelin Registry Number" is_a: CHEBI:49168 ! dopa relationship: is_enantiomer_of CHEBI:15765 ! L-dopa [Term] id: CHEBI:4917 name: eugenol alt_id: CHEBI:162815 def: "A guaiacol with an allyl chain substituted para to the hydroxy group." [] synonym: "1,3,4-Eugenol" RELATED [NIST Chemistry WebBook:] synonym: "1-allyl-3-methoxy-4-hydroxybenzene" RELATED [ChEBI:] synonym: "1-allyl-4-hydroxy-3-methoxybenzene" RELATED [ChEBI:] synonym: "1-Hydroxy-2-methoxy-4-allylbenzene" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-methoxy-4-prop-2-enylbenzene" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [ChemIDplus:] synonym: "2-Hydroxy-5-allylanisole" RELATED [NIST Chemistry WebBook:] synonym: "2-Methoxy-1-hydroxy-4-allylbenzene" RELATED [ChemIDplus:] synonym: "2-methoxy-4-(2-propen-1-yl)phenol" RELATED [ChEBI:] synonym: "2-Methoxy-4-(2-propen-1-yl)phenol" RELATED [ChemIDplus:] synonym: "2-methoxy-4-(prop-2-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methoxy-4-allylphenol" RELATED [ChemIDplus:] synonym: "2-Methoxy-4-prop-2-enylphenol" RELATED [ChemIDplus:] synonym: "4-Allyl-1-hydroxy-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "4-allyl-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Allylcatechol-2-methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "4-Allylguaiacol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-methoxy-1-allylbenzene" RELATED [ChemIDplus:] synonym: "Allylguaiacol" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Caryophyllic acid" RELATED [ChemIDplus:] synonym: "COc1cc(CC=C)ccc1O" RELATED SMILES [ChEBI:] synonym: "Eugenic acid" RELATED [ChemIDplus:] synonym: "Eugenol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RRAFCDWBNXTKKO-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "p-Allylguaiacol" RELATED [ChemIDplus:] synonym: "p-Eugenol" RELATED [ChemIDplus:] xref: Beilstein:1366759 "Beilstein Registry Number" xref: ChemIDplus:97-53-0 "CAS Registry Number" xref: CiteXplore:11033063 "PubMed citation" xref: CiteXplore:9084914 "PubMed citation" xref: KEGG COMPOUND:97-53-0 "CAS Registry Number" xref: KEGG COMPOUND:C10453 "KEGG COMPOUND" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:28591 ! guaiacol [Term] id: CHEBI:49170 name: D-Tyr-tRNA(Tyr) synonym: "D-tyrosyl-tRNA(Tyr)" RELATED [UniProt:] synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29182 ! tRNA(Tyr) [Term] id: CHEBI:49171 name: Cys-tRNA(Pro) synonym: "L-cysteinyl-tRNA(Pro)" RELATED [UniProt:] synonym: "RC3H6NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29177 ! tRNA(Pro) [Term] id: CHEBI:49172 name: 1,2-diglyceride alt_id: CHEBI:11151 alt_id: CHEBI:18900 synonym: "1,2-diacylglycerols" RELATED [ChEBI:] synonym: "1,2-diglyceride" EXACT [ChEBI:] synonym: "1,2-diglycerides" RELATED [ChEBI:] synonym: "1,2-diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5R2" RELATED FORMULA [ChEBI:] synonym: "OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:18035 ! diglyceride [Term] id: CHEBI:49173 name: 2-hydroxy-3-methylacyl-CoA synonym: "2-hydroxy-3-methylacyl-CoA" EXACT [ChEBI:] synonym: "2-hydroxy-3-methylacyl-CoAs" RELATED [ChEBI:] synonym: "C25H41N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: is_conjugate_acid_of CHEBI:58783 ! 2-hydroxy-3-methylacyl-CoA(4-) [Term] id: CHEBI:49174 name: 2-hydroxy-3-methylhexadecanoyl-CoA def: "The 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H68N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,26-,29?,30-,31-,32+,36-/m1/s1/f/h40-41,52-53,55,57H,39H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NOYKDOHWNYIPQD-JVAGNCNRDH" RELATED InChIKey [ChEBI:] synonym: "S-(2-hydroxy-3-methylhexadecanoyl)-coenzyme A" RELATED [ChEBI:] is_a: CHEBI:49173 ! 2-hydroxy-3-methylacyl-CoA relationship: has_functional_parent CHEBI:49175 ! 2-hydroxy-3-methylhexadecanoic acid relationship: is_conjugate_acid_of CHEBI:58784 ! 2-hydroxy-3-methylhexadecanoyl-CoA(4-) [Term] id: CHEBI:49175 name: 2-hydroxy-3-methylhexadecanoic acid synonym: "2-hydroxy-3-methylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-methylpalmitic acid" RELATED [ChEBI:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNRNFABXNZGOFG-LILDFLRNCW" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15756 ! palmitic acid [Term] id: CHEBI:49177 name: (6R)-dehydrovomifoliol def: "A dehydrovomifoliol that has formula C13H18O3." [] synonym: "(4R)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "C13H18O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJRYPZMXNLLZFH-GFUIURDCBR" RELATED InChIKey [ChEBI:] xref: Beilstein:4415879 "Beilstein Registry Number" is_a: CHEBI:18429 ! dehydrovomifoliol relationship: is_enantiomer_of CHEBI:4372 ! (6S)-dehydrovomifoliol [Term] id: CHEBI:49178 name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA def: "The 2,3-dihydroxy-2,3-dihydrobenzoyl derivative of coenzyme A." [] synonym: "2,3-dihydro-2,3-dihydroxybenzoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1/f/h30-31,43-44,46,48H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FZYRZXMIVBMRTC-SBOLJSPQDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15515 ! benzoyl-CoA relationship: has_functional_parent CHEBI:15941 ! 2,3-dihydroxy-2,3-dihydrobenzoic acid relationship: is_conjugate_acid_of CHEBI:58785 ! 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-) [Term] id: CHEBI:49179 name: cis-3,4-didehydroadipoyl-CoA def: "A cis-3-enoyl-CoA that has formula C27H42N7O19P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxypent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-3,4-dehydroadipyl-CoA" RELATED [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,36,42-43,45,47H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VYSXESTVCZRDBA-RTTOJWSEDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:27773 ! cis-3-enoyl-CoA relationship: has_functional_parent CHEBI:34528 ! adipoyl-CoA relationship: is_conjugate_acid_of CHEBI:58786 ! cis-3,4-didehydroadipoyl-CoA(5-) [Term] id: CHEBI:4918 name: O-methyleugenol alt_id: CHEBI:279527 def: "A phenylpropanoid that has formula C11H14O2." [] synonym: "1,2-Dimethoxy-4-(2-propenyl)benzene" RELATED [ChemIDplus:] synonym: "1,2-dimethoxy-4-(prop-2-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC=C)cc1OC" RELATED SMILES [ChEBI:] synonym: "Eugenol methyl ether" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Methyl eugenol" RELATED [ChemIDplus:] synonym: "Methyleugenol" RELATED [ChemIDplus:] synonym: "O-Methyleugenol" EXACT [KEGG COMPOUND:] xref: ChemIDplus:93-15-2 "CAS Registry Number" xref: KEGG COMPOUND:93-15-2 "CAS Registry Number" xref: KEGG COMPOUND:C10454 "KEGG COMPOUND" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:4917 ! eugenol [Term] id: CHEBI:49180 name: cis-3,4-didehydroadipoyl-CoA semialdehyde def: "A cis-3-enoyl-CoA that has formula C27H42N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dehydroadipyl-CoA semialdehyde" RELATED [ChEBI:] synonym: "[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C27H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HTYJHFRYROLBDM-WBYMEDIBDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:27773 ! cis-3-enoyl-CoA relationship: has_functional_parent CHEBI:34528 ! adipoyl-CoA relationship: is_conjugate_acid_of CHEBI:58787 ! cis-3,4-didehydroadipoyl-CoA semialdehyde(4-) [Term] id: CHEBI:49181 name: (R)-1,2-didecanoylglycerol def: "A 1,2-didecanoylglycerol that has formula C23H44O5." [] synonym: "(2R)-3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H44O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNSDEDOVXZDMKM-OAQYLSRUBX" RELATED InChIKey [ChEBI:] xref: Beilstein:8362656 "Beilstein Registry Number" is_a: CHEBI:11152 ! 1,2-didecanoylglycerol relationship: is_enantiomer_of CHEBI:18155 ! (S)-1,2-didecanoylglycerol [Term] id: CHEBI:49182 name: 1,5-anhydro-D-mannitol def: "An anhydro sugar that has formula C6H12O5." [] synonym: "(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-Anhydro-mannitol" RELATED [ChemIDplus:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPCAJMNYNOGXPB-KVTDHHQDBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:80735 "Beilstein Registry Number" xref: ChemIDplus:492-93-3 "CAS Registry Number" is_a: CHEBI:22558 ! anhydro sugar relationship: has_functional_parent CHEBI:16899 ! D-mannitol [Term] id: CHEBI:49183 name: phosphatidylcholine alt_id: CHEBI:14802 alt_id: CHEBI:36705 def: "A glycerophosphocholine compound having O-acyl substituents at both the 1- and 2-positions of the glycerol." [] synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "3-sn-Phosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "C10H19NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:] synonym: "Lecithol" RELATED [ChemIDplus:] synonym: "PC" RELATED [ChEBI:] synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "phosphatidylcholine" EXACT [UniProt:] synonym: "phosphatidylcholines" RELATED [ChEBI:] synonym: "Phospholutein" RELATED [ChemIDplus:] xref: ChemIDplus:8002-43-5 "CAS Registry Number" xref: CiteXplore:3196084 "PubMed citation" xref: KEGG COMPOUND:C00157 "KEGG COMPOUND" is_a: CHEBI:36313 ! glycerophosphocholine [Term] id: CHEBI:49185 name: N(6)-carboxy-L-lysine residue alt_id: CHEBI:43694 alt_id: CHEBI:49184 synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:] synonym: "N6-carboxylysine" RELATED [UniProt:] xref: PDBeChem:KCX_LL "PDBeChem" xref: RESID:AA0114 "RESID" is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:43575 ! N(6)-carboxy-L-lysine [Term] id: CHEBI:49187 name: (-)-abscisic aldehyde def: "An abscisic aldehyde that has formula C15H20O4." [] synonym: "(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(C)/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKWDZWVHUIUAM-GJJOHELOBL" RELATED InChIKey [ChEBI:] xref: Beilstein:2506039 "Beilstein Registry Number" is_a: CHEBI:22144 ! abscisic aldehyde relationship: is_enantiomer_of CHEBI:31157 ! (+)-abscisic aldehyde [Term] id: CHEBI:49188 name: 2-methyl-branched fatty aldehyde synonym: "2-methyl-branched fatty aldehyde" EXACT [ChEBI:] synonym: "2-methyl-branched fatty aldehydes" RELATED [ChEBI:] synonym: "[H]C(=O)C(C)[*]" RELATED SMILES [ChEBI:] synonym: "alpha-methyl fatty aldehyde" RELATED [ChEBI:] synonym: "alpha-methyl fatty aldehydes" RELATED [ChEBI:] synonym: "C3H5OR" RELATED FORMULA [ChEBI:] is_a: CHEBI:35746 ! fatty aldehyde [Term] id: CHEBI:49189 name: pristanal def: "A 2-methyl-branched fatty aldehyde that has formula C19H38O." [] synonym: "2,6,10,14-tetramethylpentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H38O" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IZJRIIWUSIGEAJ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:2089300 "Beilstein Registry Number" is_a: CHEBI:49188 ! 2-methyl-branched fatty aldehyde [Term] id: CHEBI:49190 name: 2-methylpentadecanal def: "A 2-methyl-branched fatty aldehyde that has formula C16H32O." [] synonym: "2-methylpentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(C)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C16H32O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AULXFJFWCQVVTN-UHFFFAOYAK" RELATED InChIKey [ChEBI:] is_a: CHEBI:49188 ! 2-methyl-branched fatty aldehyde relationship: has_functional_parent CHEBI:17302 ! pentadecanal [Term] id: CHEBI:49191 name: momilactone A alt_id: CHEBI:58789 def: "A pimarane diterpenoid that has formula C20H26O3." [] synonym: "3-oxo-9beta-pimara-7,15-dien-19,6beta-olide" RELATED [IUPAC:] synonym: "6beta,18-epoxy-9beta-pimara-7,15-diene-3,18-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12OC(=O)[C@@]3(C)C(=O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "C20H26O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPHXYQVSOFGNEN-JGHPTVLTBA" RELATED InChIKey [ChEBI:] synonym: "Momilacton A" RELATED [ChemIDplus:] xref: Beilstein:1689564 "Beilstein Registry Number" xref: ChemIDplus:51415-07-7 "CAS Registry Number" is_a: CHEBI:49192 ! pimarane diterpenoid is_a: CHEBI:49193 ! diterpene lactone [Term] id: CHEBI:49192 name: pimarane diterpenoid synonym: "pimarane diterpenoid" EXACT [ChEBI:] synonym: "pimarane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:36547 ! pimarane [Term] id: CHEBI:49193 name: diterpene lactone synonym: "diterpene lactones" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:37668 ! terpene lactone [Term] id: CHEBI:49194 name: 3-(1-carboxyvinyloxy)anthranilic acid def: "A dicarboxylic acid that has formula C10H9NO5." [] synonym: "2-amino-3-[(1-carboxyethenyl)oxy]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-[(1-carboxyvinyl)oxy]benzoic acid" RELATED [IUPAC:] synonym: "3-(1-carboxyvinyloxy)anthranilic acid" EXACT [UniProt:] synonym: "C10H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGCPIKCAFSGNKM-ROUYVKNBCQ" RELATED InChIKey [ChEBI:] synonym: "Nc1c(OC(=C)C(O)=O)cccc1C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:58790 ! 3-(1-carboxylatovinyloxy)anthranilate [Term] id: CHEBI:49195 name: 3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide alt_id: CHEBI:58791 def: "A diterpene lactone that has formula C20H28O3." [] synonym: "3beta-hydroxy-6beta,18-epoxy-9beta-pimara-7,15-dien-18-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "C20H28O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPZLJXUKZRAIQP-KSYFULEYBU" RELATED InChIKey [ChEBI:] xref: Beilstein:1261198 "Beilstein Registry Number" is_a: CHEBI:49192 ! pimarane diterpenoid is_a: CHEBI:49193 ! diterpene lactone [Term] id: CHEBI:49196 name: abscisate def: "An apo carotenoid sesquiterpenoid that has formula C15H19O4." [] synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/fC15H19O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIDBLDQVAYHNE-KHTMXTTKDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid [Term] id: CHEBI:49197 name: 2-amino-2-deoxyisochorismic acid def: "A dicarboxylic acid that has formula C10H11NO5." [] synonym: "(2S)-2-amino-4-deoxychorismic acid" RELATED [UniProt:] synonym: "(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6S)-6-amino-5-[(1-carboxyvinyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" RELATED [IUPAC:] synonym: "ADIC" RELATED [ChEBI:] synonym: "C10H11NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKLGKGPAZUNROU-XPLWKDFQDG" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5908196 "Beilstein Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:58792 ! 2-azaniumyl-2-deoxyisochorismate [Term] id: CHEBI:49198 name: 2-O-sinapoyl-D-glucaric acid def: "The 2-O-sinapoyl derivative of D-glucaric acid." [] synonym: "2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C17H20O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQQYFEOTBHJJDK-LOHOQNEODV" RELATED InChIKey [ChEBI:] is_a: CHEBI:46638 ! O-sinapoyl-D-glucaric acid relationship: is_conjugate_acid_of CHEBI:58793 ! 2-O-sinapoyl-D-glucarate(2-) [Term] id: CHEBI:49199 name: rabeprazole(1-) def: "An organic nitrogen anion that has formula C18H20N3O3S." [] synonym: "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N3O3S" RELATED FORMULA [ChEBI:] synonym: "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KNWNQAWYVGYXNR-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:8768 ! rabeprazole [Term] id: CHEBI:49200 name: proton pump inhibitor def: "A compound that inhibits H(+)--K(+)-exchanging ATPase." [] synonym: "proton pump inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:49201 name: anti-ulcer drug def: "One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract." [] synonym: "anti-ulcer agent" RELATED [ChEBI:] synonym: "anti-ulcer agents" RELATED [ChEBI:] synonym: "anti-ulcer drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:49202 name: elemental platinum is_a: CHEBI:33749 ! platinum molecular entity [Term] id: CHEBI:49203 name: torcetrapib alt_id: CHEBI:617982 def: "A quinoline that has formula C26H25F9N2O4." [] synonym: "(2R,4S)-4-((3,5-bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester" RELATED [ChEBI:] synonym: "C26H25F9N2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMSGWTNRGKRWGS-NQIIRXRSBY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:262352-17-0 "CAS Registry Number" xref: KEGG DRUG:D06195 "KEGG DRUG" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:26513 ! quinolines is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:35821 ! anticholesteremic drug relationship: has_role CHEBI:49205 ! CETP inhibitor [Term] id: CHEBI:49204 name: (+)-guaia-6,9-diene def: "A (1xi,4xi,5xi)-guaia-6,9-diene that has formula C15H24." [] synonym: "(1S,3aR,8aR)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "(1S,3aR,8aR)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCMUGHFHXFHKNW-QEJZJMRPBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2716394 "Beilstein Registry Number" is_a: CHEBI:49206 ! (1xi,4xi,5xi)-guaia-6,9-diene relationship: is_enantiomer_of CHEBI:49207 ! (-)-guaia-6,9-diene [Term] id: CHEBI:49205 name: CETP inhibitor synonym: "CETP inhibitors" RELATED [ChEBI:] synonym: "cholesteryl ester transfer protein inhibitor" RELATED [ChEBI:] is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:49206 name: (1xi,4xi,5xi)-guaia-6,9-diene def: "A sesquiterpene that has formula C15H24." [] synonym: "(1xi,4xi,5xi)-guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2C(C)CCC2C(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCMUGHFHXFHKNW-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:49207 name: (-)-guaia-6,9-diene def: "A (1xi,4xi,5xi)-guaia-6,9-diene that has formula C15H24." [] synonym: "(1R,3aS,8aS)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3aS,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "1beta,4betaH,5beta-guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCMUGHFHXFHKNW-BPLDGKMQBE" RELATED InChIKey [ChEBI:] xref: Beilstein:5499307 "Beilstein Registry Number" is_a: CHEBI:49206 ! (1xi,4xi,5xi)-guaia-6,9-diene relationship: is_enantiomer_of CHEBI:49204 ! (+)-guaia-6,9-diene [Term] id: CHEBI:49208 name: (R)-beta-himachalene def: "A beta-himachalene that has formula C15H24." [] synonym: "(+)-2,4abeta,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "(4aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12C=C(C)CCC1=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "beta-himachalene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCOSCMLXPAQCLQ-AWEZNQCLBG" RELATED InChIKey [ChEBI:] xref: Beilstein:1938542 "Beilstein Registry Number" xref: ChemIDplus:1461-03-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1461-03-6 "CAS Registry Number" is_a: CHEBI:49210 ! beta-himachalene relationship: is_enantiomer_of CHEBI:49213 ! (S)-beta-himachalene [Term] id: CHEBI:49209 name: himachalene synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "himachalene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:49210 name: beta-himachalene def: "A himachalene that has formula C15H24." [] synonym: "(6xi)-himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LCOSCMLXPAQCLQ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2501577 "Beilstein Registry Number" is_a: CHEBI:49209 ! himachalene [Term] id: CHEBI:49211 name: syringaresinol def: "A lignane that has formula C22H26O8." [] synonym: "3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KOWMJRJXZMEZLD-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:25035 ! lignane [Term] id: CHEBI:49212 name: (-)-syringaresinol alt_id: CHEBI:525027 def: "A syringaresinol that has formula C22H26O8." [] synonym: "(7beta,7'beta,8beta,8'beta)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "C22H26O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOWMJRJXZMEZLD-WRMVBYCNBU" RELATED InChIKey [ChEBI:] xref: Beilstein:6577407 "Beilstein Registry Number" is_a: CHEBI:49211 ! syringaresinol relationship: is_enantiomer_of CHEBI:47 ! (+)-syringaresinol [Term] id: CHEBI:49213 name: (S)-beta-himachalene def: "A beta-himachalene that has formula C15H24." [] synonym: "(4aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C=C(C)CCC1=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCOSCMLXPAQCLQ-CQSZACIVBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2554926 "Beilstein Registry Number" xref: Beilstein:5731914 "Beilstein Registry Number" is_a: CHEBI:49210 ! beta-himachalene relationship: is_enantiomer_of CHEBI:49208 ! (R)-beta-himachalene [Term] id: CHEBI:49214 name: alpha-himachalene def: "A himachalene that has formula C15H24." [] synonym: "3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2208801 "Beilstein Registry Number" xref: ChemIDplus:3853-83-6 "CAS Registry Number" is_a: CHEBI:49209 ! himachalene [Term] id: CHEBI:49215 name: galloyl alpha-D-glucose synonym: "galloyl alpha-D-glucoses" RELATED [ChEBI:] is_a: CHEBI:35436 ! D-glucoside relationship: has_functional_parent CHEBI:17925 ! alpha-D-glucose relationship: has_functional_parent CHEBI:30778 ! gallic acid [Term] id: CHEBI:49216 name: cis-alpha-himachalene synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "rel-(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "rel-(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:49214 ! alpha-himachalene [Term] id: CHEBI:49217 name: trans-alpha-himachalene synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "rel-(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "rel-(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6792093 "Beilstein Registry Number" is_a: CHEBI:49214 ! alpha-himachalene [Term] id: CHEBI:49218 name: (1R,6S)-alpha-himachalene def: "A cis-alpha-himachalene that has formula C15H24." [] synonym: "(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-KBPBESRZBV" RELATED InChIKey [ChEBI:] xref: Beilstein:1944780 "Beilstein Registry Number" xref: LIPID MAPS:LMPR0103480001 "LIPID MAPS instance" is_a: CHEBI:49216 ! cis-alpha-himachalene relationship: is_enantiomer_of CHEBI:49219 ! (1S,6R)-alpha-himachalene [Term] id: CHEBI:49219 name: (1S,6R)-alpha-himachalene def: "A cis-alpha-himachalene that has formula C15H24." [] synonym: "(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,6beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-ZIAGYGMSBX" RELATED InChIKey [ChEBI:] xref: Beilstein:2555875 "Beilstein Registry Number" xref: Beilstein:5733419 "Beilstein Registry Number" is_a: CHEBI:49216 ! cis-alpha-himachalene relationship: is_enantiomer_of CHEBI:49218 ! (1R,6S)-alpha-himachalene [Term] id: CHEBI:49220 name: (1R,6R)-alpha-himachalene def: "A trans-alpha-himachalene that has formula C15H24." [] synonym: "(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-UONOGXRCBX" RELATED InChIKey [ChEBI:] xref: Beilstein:9054101 "Beilstein Registry Number" is_a: CHEBI:49217 ! trans-alpha-himachalene relationship: is_enantiomer_of CHEBI:49221 ! (1S,6S)-alpha-himachalene [Term] id: CHEBI:49221 name: (1S,6S)-alpha-himachalene def: "A trans-alpha-himachalene that has formula C15H24." [] synonym: "(4aS,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "(4aS,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJSIKVDEOWWVEH-KGLIPLIRBM" RELATED InChIKey [ChEBI:] xref: Beilstein:3048070 "Beilstein Registry Number" is_a: CHEBI:49217 ! trans-alpha-himachalene relationship: is_enantiomer_of CHEBI:49220 ! (1R,6R)-alpha-himachalene [Term] id: CHEBI:49222 name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid def: "The (Z)-isomer of 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid." [] synonym: "(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:] synonym: "2-[(1Z)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-2'-Carboxybenzalpyruvate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5-/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-JISKVSBMDT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)\\C=C/c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C16149 "KEGG COMPOUND" is_a: CHEBI:49223 ! 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid relationship: is_conjugate_acid_of CHEBI:58794 ! (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-) [Term] id: CHEBI:49223 name: 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid def: "An oxo carboxylic acid that has formula C11H8O5." [] synonym: "2'-Carboxybenzalpyruvate" RELATED [ChemIDplus:] synonym: "2-(3-carboxy-3-oxoprop-1-en-1-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Cbap" RELATED [ChemIDplus:] synonym: "[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-YENFCIRVCH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85896-59-9 "CAS Registry Number" is_a: CHEBI:25754 ! oxo carboxylic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: has_functional_parent CHEBI:35897 ! but-3-enoic acid [Term] id: CHEBI:49224 name: gamma-himachalene def: "A himachalene that has formula C15H24." [] synonym: "3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:4381612 "Beilstein Registry Number" is_a: CHEBI:49209 ! himachalene [Term] id: CHEBI:49225 name: cis-gamma-himachalene synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "rel-(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:49224 ! gamma-himachalene [Term] id: CHEBI:49226 name: trans-gamma-himachalene synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "rel-(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6775337 "Beilstein Registry Number" is_a: CHEBI:49224 ! gamma-himachalene [Term] id: CHEBI:49227 name: (1S,6S)-gamma-himachalene def: "A trans-gamma-himachalene that has formula C15H24." [] synonym: "(4aS,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-KGLIPLIRBU" RELATED InChIKey [ChEBI:] xref: Beilstein:3046930 "Beilstein Registry Number" is_a: CHEBI:49226 ! trans-gamma-himachalene relationship: is_enantiomer_of CHEBI:49230 ! (1R,6R)-gamma-himachalene [Term] id: CHEBI:49228 name: (1R,6S)-gamma-himachalene def: "A cis-gamma-himachalene that has formula C15H24." [] synonym: "(4aS,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-KBPBESRZBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2437579 "Beilstein Registry Number" is_a: CHEBI:49225 ! cis-gamma-himachalene relationship: is_enantiomer_of CHEBI:49229 ! (1S,6R)-gamma-himachalene [Term] id: CHEBI:49229 name: (1S,6R)-gamma-himachalene def: "A cis-gamma-himachalene that has formula C15H24." [] synonym: "(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,6beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-ZIAGYGMSBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1938667 "Beilstein Registry Number" is_a: CHEBI:49225 ! cis-gamma-himachalene relationship: is_enantiomer_of CHEBI:49228 ! (1R,6S)-gamma-himachalene [Term] id: CHEBI:49230 name: (1R,6R)-gamma-himachalene def: "A trans-gamma-himachalene that has formula C15H24." [] synonym: "(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUWNTRHCKNHSAT-UONOGXRCBF" RELATED InChIKey [ChEBI:] is_a: CHEBI:49226 ! trans-gamma-himachalene relationship: is_enantiomer_of CHEBI:49227 ! (1S,6S)-gamma-himachalene [Term] id: CHEBI:49231 name: sibirene def: "A sesquiterpene that has formula C15H24." [] synonym: "(5xi,10xi)-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2C(=C)CCCC2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ALUIZDJKPCNAGJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:49232 name: 5alpha,10beta-sibirene def: "A sibirene that has formula C15H24." [] synonym: "(4aR,8aS)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,8aS)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "[H][C@@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALUIZDJKPCNAGJ-LSDHHAIUBR" RELATED InChIKey [ChEBI:] xref: Beilstein:3046425 "Beilstein Registry Number" is_a: CHEBI:49231 ! sibirene relationship: is_enantiomer_of CHEBI:49233 ! 5beta,10alpha-sibirene [Term] id: CHEBI:49233 name: 5beta,10alpha-sibirene def: "A sibirene that has formula C15H24." [] synonym: "(4aS,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "5beta,10alpha-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C=C(CC[C@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALUIZDJKPCNAGJ-CABCVRREBD" RELATED InChIKey [ChEBI:] xref: Beilstein:5730636 "Beilstein Registry Number" is_a: CHEBI:49231 ! sibirene relationship: is_enantiomer_of CHEBI:49232 ! 5alpha,10beta-sibirene [Term] id: CHEBI:49234 name: 5beta,10beta-sibirene def: "A sibirene that has formula C15H24." [] synonym: "(4aR,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "5beta-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALUIZDJKPCNAGJ-HUUCEWRRBA" RELATED InChIKey [ChEBI:] xref: Beilstein:5730635 "Beilstein Registry Number" is_a: CHEBI:49231 ! sibirene [Term] id: CHEBI:49235 name: bisabolene synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene relationship: has_parent_hydride CHEBI:36480 ! bisabolane [Term] id: CHEBI:49236 name: glucosaminoglycan synonym: "glucosaminoglycan" EXACT [ChEBI:] synonym: "glucosaminoglycans" RELATED [ChEBI:] is_a: CHEBI:18085 ! glycosaminoglycan [Term] id: CHEBI:49237 name: gamma-bisabolene def: "A bisabolene that has formula C15H24." [] synonym: "1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene" RELATED [ChemIDplus:] synonym: "2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene" RELATED [ChemIDplus:] synonym: "4-(1,5-dimethyl-4-hexenylidene)-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "bisabolene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "gamma-Bisabolen" RELATED [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XBGUIVFBMBVUEG-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "limene" RELATED [ChemIDplus:] xref: Beilstein:2501191 "Beilstein Registry Number" xref: ChemIDplus:495-62-5 "CAS Registry Number" is_a: CHEBI:49235 ! bisabolene [Term] id: CHEBI:49238 name: (Z)-gamma-bisabolene def: "A gamma-bisabolene that has formula C15H24." [] synonym: "(1Z)-bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C1\\CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=XBGUIVFBMBVUEG-CCEZHUSRBG" RELATED InChIKey [ChEBI:] xref: Beilstein:2043733 "Beilstein Registry Number" is_a: CHEBI:49237 ! gamma-bisabolene [Term] id: CHEBI:49239 name: (E)-gamma-bisabolene def: "A gamma-bisabolene that has formula C15H24." [] synonym: "(1E)-bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C1/CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-" RELATED InChI [ChEBI:] synonym: "InChIKey=XBGUIVFBMBVUEG-PFONDFGABI" RELATED InChIKey [ChEBI:] xref: Beilstein:2207172 "Beilstein Registry Number" is_a: CHEBI:49237 ! gamma-bisabolene [Term] id: CHEBI:49240 name: alpha-bisabolene def: "A bisabolene that has formula C15H24." [] synonym: "4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Bisabolen" RELATED [ChEBI:] synonym: "bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC=C(C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:2327946 "Beilstein Registry Number" is_a: CHEBI:49235 ! bisabolene [Term] id: CHEBI:49241 name: (Z)-alpha-bisabolene def: "An alpha-bisabolene that has formula C15H24." [] synonym: "(9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC\\C=C(\\C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-AUWJEWJLBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2208810 "Beilstein Registry Number" is_a: CHEBI:49240 ! alpha-bisabolene [Term] id: CHEBI:49242 name: (E)-alpha-bisabolene def: "An alpha-bisabolene that has formula C15H24." [] synonym: "(9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC\\C=C(/C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-VGOFMYFVBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2208811 "Beilstein Registry Number" is_a: CHEBI:49240 ! alpha-bisabolene [Term] id: CHEBI:49243 name: (E,R)-alpha-bisabolene def: "A (E)-alpha-bisabolene that has formula C15H24." [] synonym: "(1R,9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCC(C)=CC1)C(\\C)=C\\CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-LULHVWEPBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2414202 "Beilstein Registry Number" is_a: CHEBI:49242 ! (E)-alpha-bisabolene relationship: is_enantiomer_of CHEBI:49244 ! (E,S)-alpha-bisabolene [Term] id: CHEBI:49244 name: (E,S)-alpha-bisabolene def: "A (E)-alpha-bisabolene that has formula C15H24." [] synonym: "(1S,9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC(C)=CC1)C(\\C)=C\\CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-KEQVLUGWBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2414203 "Beilstein Registry Number" is_a: CHEBI:49242 ! (E)-alpha-bisabolene relationship: is_enantiomer_of CHEBI:49243 ! (E,R)-alpha-bisabolene [Term] id: CHEBI:49245 name: (R,Z)-alpha-bisabolene def: "A (Z)-alpha-bisabolene that has formula C15H24." [] synonym: "(1R,9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCC(C)=CC1)C(\\C)=C/CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-GSHXUFRSBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2414201 "Beilstein Registry Number" is_a: CHEBI:49241 ! (Z)-alpha-bisabolene relationship: is_enantiomer_of CHEBI:49246 ! (S,Z)-alpha-bisabolene [Term] id: CHEBI:49246 name: (S,Z)-alpha-bisabolene def: "A (Z)-alpha-bisabolene that has formula C15H24." [] synonym: "(1S,9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC(C)=CC1)C(\\C)=C/CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHBUQBJHSRGZNF-XIEDVDOYBR" RELATED InChIKey [ChEBI:] xref: Beilstein:1942656 "Beilstein Registry Number" is_a: CHEBI:49241 ! (Z)-alpha-bisabolene relationship: is_enantiomer_of CHEBI:49245 ! (R,Z)-alpha-bisabolene [Term] id: CHEBI:49247 name: apo carotenoid monoterpenoid synonym: "apo carotenoid monoterpenoid" EXACT [ChEBI:] synonym: "apo carotenoid monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 ! monoterpenoid [Term] id: CHEBI:49248 name: ionone synonym: "ionone" EXACT [ChEBI:] synonym: "ionones" RELATED [ChEBI:] is_a: CHEBI:49247 ! apo carotenoid monoterpenoid [Term] id: CHEBI:49249 name: beta-bisabolene def: "A bisabolene that has formula C15H24." [] synonym: "1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Bisabolen" RELATED [ChEBI:] synonym: "bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(=C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XZRVRYFILCSYSP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2044624 "Beilstein Registry Number" is_a: CHEBI:49235 ! bisabolene [Term] id: CHEBI:49250 name: gamma-ionone def: "An ionone that has formula C13H20O." [] synonym: "(3E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one" RELATED [NIST Chemistry WebBook:] synonym: "(3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)\\C=C\\C1C(=C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "gamma-Ionon" RELATED [ChEBI:] synonym: "InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=SFEOKXHPFMOVRM-BQYQJAHWBW" RELATED InChIKey [ChEBI:] xref: Beilstein:1864436 "Beilstein Registry Number" xref: ChemIDplus:79-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:79-76-5 "CAS Registry Number" is_a: CHEBI:49248 ! ionone [Term] id: CHEBI:49251 name: (-)-gamma-ionone def: "A gamma-ionone that has formula C13H20O." [] synonym: "(-)-(R)-gamma-ionone" RELATED [ChEBI:] synonym: "(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\[C@H]1C(=C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFEOKXHPFMOVRM-GUOLPTJIBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:6890883 "Beilstein Registry Number" is_a: CHEBI:49250 ! gamma-ionone [Term] id: CHEBI:49252 name: 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one def: "An enone that has formula C6H10O3S." [] synonym: "1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(=O)C(\\O)=C\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=CILXJJLQPTUUSS-XQRVVYSFBY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15606 "KEGG COMPOUND" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:51689 ! enone relationship: is_conjugate_acid_of CHEBI:58795 ! 1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate [Term] id: CHEBI:49253 name: (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid def: "An optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration." [] synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid" RELATED [ChEBI:] synonym: "C18H37O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1/f/h20,22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UELBXEKQONEDKM-RFNSKTFYDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15989 "KEGG COMPOUND" is_a: CHEBI:36949 ! hydroxyalkyl phosphate is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: has_functional_parent CHEBI:28842 ! stearic acid relationship: is_conjugate_acid_of CHEBI:58796 ! (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate [Term] id: CHEBI:49254 name: (9S,10S)-9,10-dihydroxyoctadecanoic acid def: "The (9S,10S)-9,10-dihydroxy derivative of stearic acid." [] synonym: "(9S,10S)-9,10-dihydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S,10S)-9,10-dihydroxystearic acid" RELATED [ChEBI:] synonym: "C18H36O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=VACHUYIREGFMSP-QXLGUTMUDS" RELATED InChIKey [ChEBI:] xref: Beilstein:1728018 "Beilstein Registry Number" xref: KEGG COMPOUND:C15988 "KEGG COMPOUND" is_a: CHEBI:24654 ! hydroxy fatty acid relationship: has_functional_parent CHEBI:28842 ! stearic acid relationship: is_conjugate_acid_of CHEBI:58797 ! (9S,10S)-9,10-dihydroxyoctadecanoate [Term] id: CHEBI:49255 name: N-(6-aminohexanoyl)-6-aminohexanoic acid def: "The N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid" [] synonym: "6-(6-aminohexanamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/f/h14,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=IWENLYKHSZCPRD-VTORVXMGCF" RELATED InChIKey [ChEBI:] synonym: "NCCCCCC(=O)NCCCCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1789861 "Beilstein Registry Number" xref: KEGG COMPOUND:C01255 "KEGG COMPOUND" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: is_conjugate_acid_of CHEBI:16780 ! N-(6-aminohexanoyl)-6-aminohexanoate relationship: is_tautomer_of CHEBI:58798 ! N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion [Term] id: CHEBI:49256 name: (S)-2-acetyl-2-hydroxybutanoate def: "A 3-oxo monocarboxylic acid anion that has formula C6H9O4." [] synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Aceto-2-hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-acetyl-2-hydroxybutyrate" RELATED [ChEBI:] synonym: "(S)-2-Hydroxy-2-ethyl-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@](O)(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1/fC6H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUQLHQFKACOHNZ-HTGSDEMPDL" RELATED InChIKey [ChEBI:] xref: Beilstein:3604112 "Beilstein Registry Number" xref: KEGG COMPOUND:C06006 "KEGG COMPOUND" is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:27681 ! (S)-2-acetyl-2-hydroxybutanoic acid [Term] id: CHEBI:49257 name: (R)-3-hydroxy-3-methyl-2-oxopentanoate def: "The R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate." [] synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-Hydroxy-3-methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "(R)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1/fC6H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-IZCXCBPUDH" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14463 "KEGG COMPOUND" is_a: CHEBI:53338 ! 3-hydroxy-3-methyl-2-oxopentanoate relationship: is_conjugate_base_of CHEBI:34008 ! (R)-3-hydroxy-3-methyl-2-oxopentanoic acid relationship: is_enantiomer_of CHEBI:27765 ! (S)-3-hydroxy-3-methyl-2-oxopentanoate [Term] id: CHEBI:49258 name: (2R,3R)-2,3-dihydroxy-3-methylpentanoate def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." [] synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-Dihydroxy-3-methylpentanoate" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2,3-dihydroxy-3-methylvalerate" RELATED [ChEBI:] synonym: "(R)-2,3-Dihydroxy-3-methylpentanoate" RELATED [KEGG COMPOUND:] synonym: "(R)-2,3-Dihydroxy-3-methylvalerate" RELATED [KEGG COMPOUND:] synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1/fC6H11O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDGXJDXVGMHUIR-YROQAZFUDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06007 "KEGG COMPOUND" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:27512 ! (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid [Term] id: CHEBI:49259 name: (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid def: "The (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid." [] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDDRMIFTJHJGD-ZOUFZLKKDZ" RELATED InChIKey [ChEBI:] synonym: "N-[(1R)-1-carboxyethyl]-L-norvaline" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06326 "KEGG COMPOUND" is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:15602 ! (2S)-2-[(R)-1-carboxyethylamino]pentanoate relationship: is_conjugate_acid_of CHEBI:58799 ! (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate [Term] id: CHEBI:49260 name: 4-(L-gamma-glutamylamino)butanoic acid def: "The N-(L-gamma-glutamyl) derivative of 4-aminobutanoic acid" [] synonym: "4-(L-gamma-glutamylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(L-glutam-5-ylamino)butanoic acid" RELATED [ChEBI:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma Glutamyl GABA" RELATED [ChemIDplus:] synonym: "gamma-glutamyl-GABA" RELATED [ChEBI:] synonym: "gamma-Glutamyl-GABA" RELATED [KEGG COMPOUND:] synonym: "gamma-L-Glu-gamma-abu" RELATED [ChemIDplus:] synonym: "gamma-L-Glutamyl-gamma-aminobutyric acid" RELATED [ChemIDplus:] synonym: "Glugaba" RELATED [ChemIDplus:] synonym: "Glutamylgaba" RELATED [ChemIDplus:] synonym: "InChI=1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1/f/h11,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MKYPKZSGLSOGLL-BLHYSENYDV" RELATED InChIKey [ChEBI:] synonym: "N(5)-(3-carboxypropyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2418119 "Beilstein Registry Number" xref: ChemIDplus:5105-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C15767 "KEGG COMPOUND" is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:16865 ! gamma-aminobutyric acid relationship: has_part CHEBI:32474 ! L-gamma-glutamyl group relationship: is_conjugate_acid_of CHEBI:58800 ! 4-(L-gamma-glutamylamino)butanoate [Term] id: CHEBI:49261 name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA def: "The S-(3-hydroxycyclohexa-1,5-diene-1-carbonyl) derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxycyclohex-1,5-diene-1-carboxyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzymeA" RELATED [ChEBI:] synonym: "C28H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QDXKTBIXZUTNGC-TUZSGRRODS" RELATED InChIKey [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15520 ! cyclohexa-1,5-diene-1-carbonyl-CoA relationship: is_conjugate_acid_of CHEBI:58801 ! 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-) [Term] id: CHEBI:49262 name: cyclohexa-1,5-diene-1-carboxylic acid def: "A cyclohexadienecarboxylic acid that has formula C7H8O2." [] synonym: "3,4-dihydrobenzoic acid" RELATED [ChEBI:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "cyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QXHJRNVPNQKMLR-FZOZFQFYCI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:] xref: Beilstein:2431062 "Beilstein Registry Number" xref: ChemIDplus:40002-23-1 "CAS Registry Number" is_a: CHEBI:23468 ! cyclohexadienecarboxylic acid [Term] id: CHEBI:49263 name: (S)-beta-bisabolene def: "A beta-bisabolene that has formula C15H24." [] synonym: "(-)-beta-bisabolene" RELATED [NIST Chemistry WebBook:] synonym: "(1S)-bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene" RELATED [NIST Chemistry WebBook:] synonym: "(S)-1-methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "beta-bisabolene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZRVRYFILCSYSP-OAHLLOKOBF" RELATED InChIKey [ChEBI:] synonym: "l-beta-bisabolene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2044625 "Beilstein Registry Number" xref: ChemIDplus:495-61-4 "CAS Registry Number" xref: NIST Chemistry WebBook:495-61-4 "CAS Registry Number" is_a: CHEBI:49249 ! beta-bisabolene relationship: is_enantiomer_of CHEBI:49266 ! (R)-beta-bisabolene [Term] id: CHEBI:49264 name: nonatrienedicarboxylic acid synonym: "nonatrienedicarboxylic acid" EXACT [ChEBI:] synonym: "nonatrienedicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:49265 name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid def: "A carbocyclic fatty acid that has formula C18H30O3." [] synonym: "8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZXZFDKIRZBJEP-VSUHVYTRDM" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA02010006 "LIPID MAPS instance" is_a: CHEBI:35744 ! carbocyclic fatty acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid relationship: is_conjugate_acid_of CHEBI:15720 ! 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate [Term] id: CHEBI:49266 name: (R)-beta-bisabolene alt_id: CHEBI:583100 def: "A beta-bisabolene that has formula C15H24." [] synonym: "(1R)-bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCC(C)=CC1)C(=C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XZRVRYFILCSYSP-HNNXBMFYBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2501618 "Beilstein Registry Number" is_a: CHEBI:49249 ! beta-bisabolene relationship: is_enantiomer_of CHEBI:49263 ! (S)-beta-bisabolene [Term] id: CHEBI:49267 name: bisanthene def: "An ortho- and peri-fused polycyclic arene that has formula C28H14." [] synonym: "Bisanthen" RELATED [ChEBI:] synonym: "c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56" RELATED SMILES [ChEBI:] synonym: "C28H14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYQHWGXLBQHJST-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "phenanthro[1,10,9,8-opqra]perylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2059422 "Beilstein Registry Number" xref: ChemIDplus:190-39-6 "CAS Registry Number" xref: NIST Chemistry WebBook:190-39-6 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:49268 name: 5-amino-2-oxopentanoic acid def: "The 2-oxo-5-amino derivative of valeric acid." [] synonym: "5-amino-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-2-oxovaleric acid" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHGMFYTDQEALD-FZOZFQFYCH" RELATED InChIKey [ChEBI:] synonym: "NCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1754668 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060169 "LIPID MAPS instance" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:35931 ! delta-amino acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:17572 ! 5-amino-2-oxopentanoate relationship: is_tautomer_of CHEBI:58802 ! 5-amino-2-oxopentanoic acid zwitterion [Term] id: CHEBI:49269 name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid def: "A 3-oxo Delta(4)-steroid that has formula C24H36O5." [] synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate" RELATED [KEGG COMPOUND:] synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H36O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZUMXQCSMJCDDC-VYNXQMNWDW" RELATED InChIKey [ChEBI:] xref: Beilstein:3171824 "Beilstein Registry Number" xref: KEGG COMPOUND:C15568 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010241 "LIPID MAPS instance" is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid relationship: has_functional_parent CHEBI:49275 ! chol-4-en-24-oic acid relationship: is_conjugate_acid_of CHEBI:58803 ! 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate [Term] id: CHEBI:49270 name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid def: "A 3-oxo Delta(4)-steroid that has formula C24H34O4." [] synonym: "12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12alpha-Hydroxy-3-oxochola-4,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "12alpha-hydroxy-3-oxochola-4,6-dienoic acid" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H34O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJVAMCYXFUWMLS-DJMPRWPVDE" RELATED InChIKey [ChEBI:] xref: Beilstein:3224435 "Beilstein Registry Number" xref: KEGG COMPOUND:C15569 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010245 "LIPID MAPS instance" is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid relationship: has_functional_parent CHEBI:49277 ! chola-4,6-dien-24-oic acid relationship: is_conjugate_acid_of CHEBI:58804 ! 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate [Term] id: CHEBI:49271 name: (5xi,7xi,10xi)-eudesma-4(14),11-diene def: "A selinene that has formula C15H24." [] synonym: "(5xi,7xi,10xi)-eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC2(C)CCCC(=C)C2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YOVSPTNQHMDJAG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:2044559 "Beilstein Registry Number" xref: NIST Chemistry WebBook:19069-44-4 "CAS Registry Number" is_a: CHEBI:49272 ! selinene [Term] id: CHEBI:49272 name: selinene is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:49273 name: cholenoic acid synonym: "cholenoic acids" RELATED [ChEBI:] is_a: CHEBI:36078 ! cholanoid is_a: CHEBI:47891 ! steroid acid [Term] id: CHEBI:49274 name: (-)-beta-selinene def: "A beta-selinene that has formula C15H24." [] synonym: "(4aS,7S,8aR)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "(5beta,7alpha,10alpha)-eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@]2(C)CCCC(=C)[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOVSPTNQHMDJAG-ZNMIVQPWBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3082013 "Beilstein Registry Number" xref: Beilstein:4970262 "Beilstein Registry Number" is_a: CHEBI:49276 ! beta-selinene relationship: is_enantiomer_of CHEBI:10443 ! (+)-beta-selinene [Term] id: CHEBI:49275 name: chol-4-en-24-oic acid def: "A cholenoic acid that has formula C24H38O2." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "chol-4-en-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBRXVOBWAQSXOY-IJAKBNBCDG" RELATED InChIKey [ChEBI:] xref: Beilstein:3157672 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010264 "LIPID MAPS instance" is_a: CHEBI:49273 ! cholenoic acid [Term] id: CHEBI:49276 name: beta-selinene synonym: "beta-Selinen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "rel-(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6767546 "Beilstein Registry Number" is_a: CHEBI:49271 ! (5xi,7xi,10xi)-eudesma-4(14),11-diene [Term] id: CHEBI:49277 name: chola-4,6-dien-24-oic acid def: "A cholenoic acid that has formula C24H36O2." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H36O2" RELATED FORMULA [ChEBI:] synonym: "chola-4,6-dien-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,8-9,16,18-21H,4-5,7,10-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=GEVCCQBVZLDDJV-IJAKBNBCDH" RELATED InChIKey [ChEBI:] xref: Beilstein:3162958 "Beilstein Registry Number" is_a: CHEBI:49273 ! cholenoic acid [Term] id: CHEBI:49278 name: delta-selinene def: "A selinene that has formula C15H24." [] synonym: "(10xi)-eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCCC2(C)CC1" RELATED SMILES [ChEBI:] synonym: "delta-Selinen" RELATED [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGYMPQCXPVQJY-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:1939284 "Beilstein Registry Number" xref: NIST Chemistry WebBook:28624-23-9 "CAS Registry Number" is_a: CHEBI:49272 ! selinene [Term] id: CHEBI:49279 name: (+)-delta-selinene def: "A delta-selinene that has formula C15H24." [] synonym: "(8aR)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(8aR)-6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCC[C@]2(C)CC1" RELATED SMILES [ChEBI:] synonym: "eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGYMPQCXPVQJY-OAHLLOKOBF" RELATED InChIKey [ChEBI:] xref: Beilstein:2326947 "Beilstein Registry Number" xref: Beilstein:4382340 "Beilstein Registry Number" is_a: CHEBI:49278 ! delta-selinene relationship: is_enantiomer_of CHEBI:49280 ! (-)-delta-selinene [Term] id: CHEBI:49280 name: (-)-delta-selinene def: "A delta-selinene that has formula C15H24." [] synonym: "(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "10alpha-eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCC[C@@]2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGYMPQCXPVQJY-HNNXBMFYBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2437926 "Beilstein Registry Number" xref: Beilstein:5249527 "Beilstein Registry Number" is_a: CHEBI:49278 ! delta-selinene relationship: is_enantiomer_of CHEBI:49279 ! (+)-delta-selinene [Term] id: CHEBI:49281 name: 6-hydroxyhex-3-enoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyhex-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy-3-hexenoyl-CoA" RELATED [ChEBI:] synonym: "[H]C(CCO)=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C27H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZHMFZAKYSAIGU-LQXCZCGCDA" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:49293 ! 6-hydroxyhex-3-enoic acid [Term] id: CHEBI:49282 name: (+)-longifolene alt_id: CHEBI:544858 def: "A longifolene that has formula C15H24." [] synonym: "(+)-Longifolen" RELATED [NIST Chemistry WebBook:] synonym: "(1S,3aR,4S,8aS)-(+)-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene" RELATED [IUPAC:] synonym: "(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "[1S-(1alpha,3abeta,4alpha,8abeta)]-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]3(C)C2=C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "d-longifolene" RELATED [ChemIDplus:] synonym: "InChI=1/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDSNLYSELAIEBU-GUIRCDHDBS" RELATED InChIKey [ChEBI:] synonym: "Junipen" RELATED [ChemIDplus:] synonym: "junipene" RELATED [ChemIDplus:] synonym: "Kuromatsuen" RELATED [ChemIDplus:] synonym: "kuromatsuene" RELATED [ChemIDplus:] synonym: "Longifolen" RELATED [ChemIDplus:] xref: Beilstein:2044263 "Beilstein Registry Number" xref: Beilstein:4663756 "Beilstein Registry Number" xref: ChemIDplus:475-20-7 "CAS Registry Number" xref: NIST Chemistry WebBook:475-20-7 "CAS Registry Number" is_a: CHEBI:6530 ! longifolene relationship: is_enantiomer_of CHEBI:49286 ! (-)-longifolene [Term] id: CHEBI:49283 name: hex-3-enoic acid synonym: "[H]C(CC)=CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXHDAWYDNSXJQM-QDQILVOLCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:24580 ! hexenoic acid [Term] id: CHEBI:49284 name: cis-hex-3-enoic acid def: "A hex-3-enoic acid that has formula C6H10O2." [] synonym: "(3Z)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "(3Z)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:] synonym: "CC\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXHDAWYDNSXJQM-OKNCDVIEDH" RELATED InChIKey [ChEBI:] xref: Beilstein:1902955 "Beilstein Registry Number" xref: ChemIDplus:1775-43-5 "CAS Registry Number" is_a: CHEBI:49283 ! hex-3-enoic acid [Term] id: CHEBI:49285 name: trans-hex-3-enoic acid def: "A hex-3-enoic acid that has formula C6H10O2." [] synonym: "(3E)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "(3E)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-Hexenoic acid" RELATED [ChEBI:] synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:] synonym: "CC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXHDAWYDNSXJQM-YANGYFCFDH" RELATED InChIKey [ChEBI:] synonym: "trans-3-Hexenoic acid" RELATED [ChemIDplus:] xref: Beilstein:1700862 "Beilstein Registry Number" xref: ChemIDplus:1577-18-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030009 "LIPID MAPS instance" is_a: CHEBI:49283 ! hex-3-enoic acid [Term] id: CHEBI:49286 name: (-)-longifolene def: "A longifolene that has formula C15H24." [] synonym: "(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene" RELATED [IUPAC:] synonym: "(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]3(C)C2=C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDSNLYSELAIEBU-XPCVCDNBBA" RELATED InChIKey [ChEBI:] xref: Beilstein:5731712 "Beilstein Registry Number" xref: Beilstein:6592929 "Beilstein Registry Number" is_a: CHEBI:6530 ! longifolene relationship: is_enantiomer_of CHEBI:49282 ! (+)-longifolene [Term] id: CHEBI:49287 name: housane def: "An ortho-fused bicyclic hydrocarbon that has formula C5H8." [] synonym: "bicyclo[2.1.0]pentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CC2CC12" RELATED SMILES [ChEBI:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MHLPKAGDPWUOOT-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2035817 "Beilstein Registry Number" xref: ChemIDplus:185-94-4 "CAS Registry Number" xref: NIST Chemistry WebBook:185-94-4 "CAS Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon [Term] id: CHEBI:49288 name: cis-housane def: "A housane that has formula C5H8." [] synonym: "(1R,4S)-bicyclo[2.1.0]pentane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]1([H])C2" RELATED SMILES [ChEBI:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+" RELATED InChI [ChEBI:] synonym: "InChIKey=MHLPKAGDPWUOOT-SYDPRGILBC" RELATED InChIKey [ChEBI:] xref: Beilstein:3028787 "Beilstein Registry Number" is_a: CHEBI:49287 ! housane [Term] id: CHEBI:49289 name: humulene synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "Humulen" RELATED [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene relationship: has_parent_hydride CHEBI:36523 ! humulane [Term] id: CHEBI:49290 name: gamma-humulene def: "A humulene that has formula C15H24." [] synonym: "1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C1=CC(=C)CCC=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "gamma-Humulen" RELATED [ChEBI:] synonym: "humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FNXUOGPQAOCFKU-UHFFFAOYAE" RELATED InChIKey [ChEBI:] is_a: CHEBI:49289 ! humulene [Term] id: CHEBI:49292 name: (1E,6E)-gamma-humulene def: "A gamma-humulene that has formula C15H24." [] synonym: "(1E,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CCC(=C)\\C=C\\C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=FNXUOGPQAOCFKU-PVYBRLDNBY" RELATED InChIKey [ChEBI:] xref: Beilstein:1943966 "Beilstein Registry Number" is_a: CHEBI:49290 ! gamma-humulene [Term] id: CHEBI:49293 name: 6-hydroxyhex-3-enoic acid def: "A hydroxy monocarboxylic acid that has formula C6H10O3." [] synonym: "6-hydroxy-3-hexenoic acid" RELATED [ChEBI:] synonym: "6-hydroxyhex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCO)=CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCTFRVNMBORSRQ-FZOZFQFYCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:49283 ! hex-3-enoic acid [Term] id: CHEBI:49294 name: cis-6-hydroxyhex-3-enoyl-CoA def: "A 6-hydroxyhex-3-enoyl-CoA that has formula C27H44N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3Z)-6-hydroxyhex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZHMFZAKYSAIGU-WBYMEDIBDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:49281 ! 6-hydroxyhex-3-enoyl-CoA [Term] id: CHEBI:49295 name: trans-2,3-didehydroadipoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-5-carboxypent-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,36,42-43,45,47H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFXICKRXPZTFPB-JKSMPWQWDT" RELATED InChIKey [ChEBI:] synonym: "trans-3,4-dehydroadipyl-CoA" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:34528 ! adipoyl-CoA [Term] id: CHEBI:49296 name: (E)-hex-2-enedioic acid def: "A hex-2-enedioic acid that has formula C6H8O4." [] synonym: "(2E)-hex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSBSUGYTMJWPAX-XOSCJGLEDN" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-2,3-dehydroadipic acid" RELATED [ChEBI:] synonym: "trans-2,3-didehydroadipic acid" RELATED [ChEBI:] synonym: "trans-2-hexenedioic acid" RELATED [ChEBI:] xref: Beilstein:4174728 "Beilstein Registry Number" is_a: CHEBI:36192 ! hex-2-enedioic acid [Term] id: CHEBI:49297 name: (1E,6Z)-gamma-humulene def: "A gamma-humulene that has formula C15H24." [] synonym: "(1E,6Z)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6Z)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CCC(=C)\\C=C/C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=FNXUOGPQAOCFKU-GNEBIQABBI" RELATED InChIKey [ChEBI:] xref: Beilstein:6767694 "Beilstein Registry Number" is_a: CHEBI:49290 ! gamma-humulene [Term] id: CHEBI:49298 name: N-formyl-L-methionyl group alt_id: CHEBI:33718 alt_id: CHEBI:42505 synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoyl" RELATED [ChEBI:] synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO2S" RELATED FORMULA [ChEBI:] synonym: "fMet" RELATED [JCBN:] synonym: "fMet-" RELATED [JCBN:] synonym: "formylmethionyl" RELATED [JCBN:] synonym: "N-formyl-L-methionine" RELATED [RESID:] synonym: "N-formyl-L-methionyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-FORMYLMETHIONINE" RELATED [PDBeChem:] xref: PDBeChem:FME "PDBeChem" xref: RESID:AA0021 "RESID" is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: has_functional_parent CHEBI:49038 ! L-methionyl group relationship: is_substituent_group_from CHEBI:16552 ! N-formyl-L-methionine [Term] id: CHEBI:49299 name: D-fructofuranose 1,6-bisphosphate(4-) synonym: "1,6-di-O-phosphonato-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1/fC6H10O12P2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-OYWNIKRLDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:37721 ! D-fructofuranose relationship: is_conjugate_base_of CHEBI:37736 ! D-fructofuranose 1,6-bisphosphate [Term] id: CHEBI:49300 name: (1Z,6E)-gamma-humulene def: "A gamma-humulene that has formula C15H24." [] synonym: "(1Z,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "(1Z,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,6E)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C\\CCC(=C)\\C=C\\C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=FNXUOGPQAOCFKU-RYKBTYGJBX" RELATED InChIKey [ChEBI:] xref: Beilstein:6998614 "Beilstein Registry Number" is_a: CHEBI:49290 ! gamma-humulene [Term] id: CHEBI:49301 name: hydrindane def: "An ortho-fused bicyclic hydrocarbon that has formula C9H16." [] synonym: "bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "C1CCC2CCCC2C1" RELATED SMILES [ChEBI:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "hexahydroindan" RELATED [ChemIDplus:] synonym: "Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNAKTVFSZAFA-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2321743 "Beilstein Registry Number" xref: ChemIDplus:496-10-6 "CAS Registry Number" xref: NIST Chemistry WebBook:496-10-6 "CAS Registry Number" is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon [Term] id: CHEBI:49302 name: 2-hydroxy monocarboxylic acid alt_id: CHEBI:19626 alt_id: CHEBI:35967 synonym: "2-hydroxy monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:49303 name: 2-hydroxyadipoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-2-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyadipyl-CoA" RELATED [ChEBI:] synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O20P3S/c1-27(2,21(40)24(41)30-7-6-16(36)29-8-9-58-26(42)14(35)4-3-5-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-20(53-55(43,44)45)19(39)25(52-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-15,19-21,25,35,39-40H,3-11H2,1-2H3,(H,29,36)(H,30,41)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,19-,20-,21+,25-/m1/s1/f/h29-30,37,43-44,46,48H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZNDBGBQXVQBCM-OYZWFHLYDT" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:34528 ! adipoyl-CoA [Term] id: CHEBI:49304 name: 2-hydroxyadipoyl-CoA lactone synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5-oxooxolan-2-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyadipyl-CoA lactone" RELATED [ChEBI:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,15-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NTLIHRNVJLBCQK-UVTWPZSRDH" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:34528 ! adipoyl-CoA [Term] id: CHEBI:49305 name: 5,6alpha-epoxy-5alpha-cholestan-3beta-ol alt_id: CHEBI:601263 def: "An oxysterol that has formula C27H46O2." [] synonym: "5,6alpha epoxy-cholesterol" RELATED [LIPID MAPS:] synonym: "5,6alpha-epoxy-5alpha-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6alpha-Epoxy-5alpha-cholestan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "5-alpha,6-alpha-Epoxycholestanol" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cholesterol alpha-oxide" RELATED [ChemIDplus:] synonym: "Cholesterol-5alpha,6alpha-epoxide" RELATED [KEGG COMPOUND:] synonym: "Cholesterol-alpha-epoxide" RELATED [ChemIDplus:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRYIJAGAEJZDBO-ZEQHCUNVBF" RELATED InChIKey [ChEBI:] xref: Beilstein:89511 "Beilstein Registry Number" xref: ChemIDplus:1250-95-9 "CAS Registry Number" xref: KEGG COMPOUND:1250-95-9 "CAS Registry Number" xref: KEGG COMPOUND:C15992 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010011 "LIPID MAPS instance" is_a: CHEBI:32955 ! epoxide is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:49306 name: cis-hydrindane def: "A hydrindane that has formula C9H16." [] synonym: "(3aR,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "cis-bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "cis-Hexahydroindan" RELATED [ChEBI:] synonym: "cis-Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "cis-octahydro-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "cis-perhydroindene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNAKTVFSZAFA-DTORHVGOBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1900701 "Beilstein Registry Number" xref: ChemIDplus:4551-51-3 "CAS Registry Number" xref: NIST Chemistry WebBook:4551-51-3 "CAS Registry Number" is_a: CHEBI:49301 ! hydrindane [Term] id: CHEBI:49307 name: trans-hydrindane synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "rel-(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hexahydrindan" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hexahydroindan" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "trans-octahydro-1H-indene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3193690 "Beilstein Registry Number" xref: Beilstein:3193691 "Beilstein Registry Number" xref: ChemIDplus:3296-50-2 "CAS Registry Number" xref: NIST Chemistry WebBook:3296-50-2 "CAS Registry Number" is_a: CHEBI:49301 ! hydrindane [Term] id: CHEBI:49308 name: (S,S)-hydrindane def: "A trans-hydrindane that has formula C9H16." [] synonym: "(3aS,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC[C@@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNAKTVFSZAFA-IUCAKERBBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1900702 "Beilstein Registry Number" is_a: CHEBI:49307 ! trans-hydrindane relationship: is_enantiomer_of CHEBI:49309 ! (R,R)-hydrindane [Term] id: CHEBI:49309 name: (R,R)-hydrindane def: "A trans-hydrindane that has formula C9H16." [] synonym: "(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC[C@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNAKTVFSZAFA-RKDXNWHRBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2408442 "Beilstein Registry Number" is_a: CHEBI:49307 ! trans-hydrindane relationship: is_enantiomer_of CHEBI:49308 ! (S,S)-hydrindane [Term] id: CHEBI:49310 name: 7-methylxanthosine def: "A xanthosine that has formula C11H15N4O6." [] synonym: "7-methylxanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N4O6" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1/fC11H15N4O6/h12-13H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYPRQIWERSQQNL-MEFLFJHYDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3713375 "Beilstein Registry Number" xref: KEGG COMPOUND:C16352 "KEGG COMPOUND" is_a: CHEBI:48136 ! xanthosines [Term] id: CHEBI:49311 name: alpha-humulene def: "A humulene that has formula C15H24." [] synonym: "2,6,6,9-tetramethylcycloundeca-1,4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1" RELATED SMILES [ChEBI:] synonym: "alpha-Humulen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "humula-1(11),4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FAMPSKZZVDUYOS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] is_a: CHEBI:49289 ! humulene [Term] id: CHEBI:49312 name: (4E,8E)-beta-humulene def: "A beta-humulene that has formula C15H24." [] synonym: "(1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene" RELATED [IUPAC:] synonym: "(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E,8E)-humula-4,8,11-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-1,4,4-trimethyl-8-methylene-1,5-cycloundecadiene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC(C)(C)\\C=C\\CC(=C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=HAVYZKHVTLAPDZ-PPGMXFKZBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2554530 "Beilstein Registry Number" xref: ChemIDplus:116-04-1 "CAS Registry Number" xref: NIST Chemistry WebBook:116-04-1 "CAS Registry Number" is_a: CHEBI:49313 ! beta-humulene [Term] id: CHEBI:49313 name: beta-humulene def: "A humulene that has formula C15H24." [] synonym: "1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene" RELATED [IUPAC:] synonym: "1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCCC(=C)C1" RELATED SMILES [ChEBI:] synonym: "beta-Humulen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "humula-4,8,11-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAVYZKHVTLAPDZ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] is_a: CHEBI:49289 ! humulene [Term] id: CHEBI:49314 name: germacrene B synonym: "1,5-dimethylcyclodeca-8-(propan-2-ylidene)1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "Germacren B" RELATED [ChEBI:] is_a: CHEBI:36743 ! germacrene [Term] id: CHEBI:49315 name: (1E,4Z)-germacrene B def: "A germacrene B that has formula C15H24." [] synonym: "(1E,4Z)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C/CC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEGJTGWYVZSNR-JEKCHIPQBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2043731 "Beilstein Registry Number" is_a: CHEBI:49314 ! germacrene B [Term] id: CHEBI:49316 name: isoquinolinonaphthyridine synonym: "isoquinolinonaphthyridine" EXACT [ChEBI:] synonym: "isoquinolinonaphthyridines" RELATED [ChEBI:] is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:49317 name: benzopyridoquinolizidine alkaloid synonym: "benzopyridoquinolizidine alkaloid" EXACT [ChEBI:] synonym: "benzopyridoquinolizidine alkaloids" RELATED [ChEBI:] synonym: "isoquinolinonaphthyridine alkaloid" RELATED [ChEBI:] synonym: "isoquinolinonaphthyridine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:49318 name: piperidine antibiotic is_a: CHEBI:25558 ! organonitrogen heterocyclic antibiotic is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:49319 name: carbocyclic antibiotic is_a: CHEBI:33598 ! carbocyclic compound relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:49320 name: algestone acetonide synonym: "16alpha,17-(Isopropylidenedioxy)progesterone" RELATED [ChemIDplus:] synonym: "16alpha,17-(propane-2,2-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha,17alpha-Isopropylidenedioxyprogesterone" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(C)=O" RELATED SMILES [ChEBI:] synonym: "Alphasone acetonide" RELATED [ChemIDplus:] synonym: "C24H34O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSWBQIAZNGURQV-WTBIUSKOBC" RELATED InChIKey [ChEBI:] xref: Beilstein:50827 "Beilstein Registry Number" xref: ChemIDplus:4968-09-6 "CAS Registry Number" xref: KEGG DRUG:D02808 "KEGG DRUG" relationship: has_functional_parent CHEBI:763 ! algestone relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:49322 name: anthracycline antibiotic alt_id: CHEBI:22573 alt_id: CHEBI:22574 def: "An organic compound that has a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine and which exhibits antibiotic activity." [] synonym: "anthracycline antibiotics" RELATED [ChEBI:] synonym: "anthracyclines" RELATED [ChEBI:] is_a: CHEBI:48120 ! anthracycline relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:49323 name: contraceptive drug def: "A chemical substance that prevents or reduces the probability of conception." [] synonym: "contraceptive agent" RELATED [ChEBI:] synonym: "contraceptive drugs" RELATED [ChEBI:] is_a: CHEBI:50689 ! reproductive control drug [Term] id: CHEBI:49324 name: female contraceptive drug def: "A chemical substance or agent with contraceptive activity in females." [] synonym: "female contraceptive agent" RELATED [ChEBI:] synonym: "female contraceptive drugs" RELATED [ChEBI:] is_a: CHEBI:49323 ! contraceptive drug [Term] id: CHEBI:49325 name: oral contraceptive def: "A compound, usually hormonal, taken orally in order to block ovulation and prevent the occurrence of pregnancy." [] synonym: "oral contraceptives" RELATED [ChEBI:] is_a: CHEBI:49324 ! female contraceptive drug [Term] id: CHEBI:49326 name: synthetic oral contraceptive def: "An oral contraceptive which owes its effectiveness to synthetic preparation." [] synonym: "synthetic oral contraceptives" RELATED [ChEBI:] is_a: CHEBI:49325 ! oral contraceptive [Term] id: CHEBI:49327 name: algestone acetophenide alt_id: CHEBI:49321 def: "A 16alpha,17alpha-dihydroxyprogesterone acetophenide that has formula C29H36O4." [] synonym: "16alpha,17-[(1R)-1-phenylethane-1,1-diyldioxy]pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Alphasone acetophenide" RELATED [ChemIDplus:] synonym: "C29H36O4" RELATED FORMULA [ChEBI:] synonym: "Deladroxone" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBKIEXBQNRDNL-FVCOMRFXBW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:24356-94-3 "CAS Registry Number" xref: KEGG DRUG:D02809 "KEGG DRUG" is_a: CHEBI:34168 ! 16alpha,17alpha-dihydroxyprogesterone acetophenide relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:49326 ! synthetic oral contraceptive [Term] id: CHEBI:49328 name: bipiperidine is_a: CHEBI:48576 ! bipiperidines [Term] id: CHEBI:493288 name: 4-(\{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide alt_id: CHEBI:43501 is_a: CHEBI:22339 ! alkyne is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:55373 ! isoxazoles [Term] id: CHEBI:49329 name: 1,1'-bipiperidine def: "A bipiperidine that has formula C10H20N2." [] synonym: "1,1'-bipiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20N2" RELATED FORMULA [ChEBI:] synonym: "C1CCN(CC1)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QFDISQIDKZUABE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:106728 "Beilstein Registry Number" xref: ChemIDplus:6130-94-5 "CAS Registry Number" xref: NIST Chemistry WebBook:6130-94-5 "CAS Registry Number" is_a: CHEBI:49328 ! bipiperidine [Term] id: CHEBI:49375 name: dasatinib alt_id: CHEBI:38943 alt_id: CHEBI:461469 alt_id: CHEBI:49372 alt_id: CHEBI:601042 def: "A N-(2-hydroxyethyl)piperazine that has formula C22H26ClN7O2S." [] synonym: "BMS Dasatinib" RELATED [ChEBI:] synonym: "C22H26ClN7O2S" RELATED FORMULA [ChemIDplus:] synonym: "Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1" RELATED SMILES [ChEBI:] synonym: "dasatinib" RELATED INN [ChEBI:] synonym: "dasatinibum" RELATED INN [ChEBI:] synonym: "InChI=1/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/f/h27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBNZXTGUTAYRHI-VEORKLDJCJ" RELATED InChIKey [ChEBI:] synonym: "N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE" RELATED [PDBeChem:] synonym: "N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:302962-49-8 "CAS Registry Number" xref: DrugBank:DB01254 "DrugBank" xref: KEGG DRUG:D03658 "KEGG DRUG" xref: PDBeChem:1N1 "PDBeChem" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46851 ! N-(2-hydroxyethyl)piperazine relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:49376 name: D-glycero-alpha-D-manno-heptopyranose def: "A key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region." [] synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C7H14O7" RELATED FORMULA [ChEBI:] synonym: "D-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWQRWREUZVRGI-QTNLNCNHBM" RELATED InChIKey [ChEBI:] xref: Beilstein:9335981 "Beilstein Registry Number" xref: CiteXplore:11751812 "PubMed citation" is_a: CHEBI:33918 ! aldoheptose [Term] id: CHEBI:49382 name: bromic acid alt_id: CHEBI:22924 alt_id: CHEBI:49377 def: "A bromine oxoacid that has formula BrHO3." [] synonym: "[BrO2(OH)]" RELATED [IUPAC:] synonym: "[H]OBr(=O)=O" RELATED SMILES [ChEBI:] synonym: "BrHO3" RELATED FORMULA [ChEBI:] synonym: "bromic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BROMIC ACID" EXACT [PDBeChem:] synonym: "Bromsaeure" RELATED [ChEBI:] synonym: "HBrO3" RELATED [IUPAC:] synonym: "hydroxidodioxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/BrHO3/c2-1(3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXDBWCPKPHAZSM-QEZKKOIZCW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7789-31-3 "CAS Registry Number" xref: Gmelin:25861 "Gmelin Registry Number" xref: PDBeChem:202 "PDBeChem" is_a: CHEBI:33427 ! bromine oxoacid relationship: is_conjugate_acid_of CHEBI:29223 ! bromate [Term] id: CHEBI:4941 name: 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate synonym: "[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZIPPZZEKIZPCY-PYANXVGJBP" RELATED InChIKey [ChEBI:] is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:49410 name: 3-chlorobenzoic acid alt_id: CHEBI:125844 alt_id: CHEBI:19985 alt_id: CHEBI:49408 def: "A monochlorobenzoic acid that has formula C7H5ClO2." [] synonym: "3-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LULAYUGMBFYYEX-BGGKNDAXCG" RELATED InChIKey [ChEBI:] synonym: "m-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "OC(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] xref: Beilstein:907218 "Beilstein Registry Number" xref: ChemIDplus:535-80-8 "CAS Registry Number" xref: Gmelin:3664 "Gmelin Registry Number" xref: NIST Chemistry WebBook:535-80-8 "CAS Registry Number" is_a: CHEBI:51967 ! monochlorobenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:19984 ! 3-chlorobenzoate [Term] id: CHEBI:49414 name: molybdenum(4+) alt_id: CHEBI:30509 alt_id: CHEBI:49409 def: "A molybdenum cation that has formula Mo." [] synonym: "[Mo+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIKKVZAYJJZBGE-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "Mo(4+)" RELATED [IUPAC:] synonym: "molybdenum(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "MOLYBDENUM(IV) ION" RELATED [PDBeChem:] synonym: "Molybdenum, ion (Mo4+)" RELATED [ChemIDplus:] xref: ChemIDplus:21175-08-6 "CAS Registry Number" xref: Gmelin:54125 "Gmelin Registry Number" xref: PDBeChem:4MO "PDBeChem" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:37239 ! molybdenum cation [Term] id: CHEBI:49415 name: cobalt(3+) alt_id: CHEBI:23338 alt_id: CHEBI:49413 def: "A cobalt cation that has formula Co." [] synonym: "[Co+3]" RELATED SMILES [ChEBI:] synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "Co3+" RELATED [ChEBI:] synonym: "COBALT (III) ION" RELATED [PDBeChem:] synonym: "cobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(3+) ion" RELATED [ChEBI:] synonym: "cobalt(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(III) cation" RELATED [ChEBI:] synonym: "cobalt, ion (Co3+)" RELATED [ChemIDplus:] synonym: "cobaltic ion" RELATED [ChEBI:] synonym: "InChI=1/Co/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=JAWGVVJVYSANRY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-63-5 "CAS Registry Number" xref: Gmelin:15995 "Gmelin Registry Number" xref: PDBeChem:3CO "PDBeChem" is_a: CHEBI:23336 ! cobalt cation is_a: CHEBI:27153 ! monoatomic trication [Term] id: CHEBI:49423 name: nickel(3+) alt_id: CHEBI:25518 alt_id: CHEBI:49421 def: "A nickel cation that has formula Ni." [] synonym: "[Ni+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=JDRCAGKFDGHRNQ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "Ni(3+)" RELATED [IUPAC:] synonym: "Ni3+" RELATED [ChEBI:] synonym: "NICKEL (III) ION" RELATED [PDBeChem:] synonym: "nickel(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel, ion (Ni3+)" RELATED [ChemIDplus:] synonym: "nickelic ion" RELATED [ChEBI:] xref: ChemIDplus:22541-64-6 "CAS Registry Number" xref: Gmelin:61153 "Gmelin Registry Number" xref: PDBeChem:3NI "PDBeChem" is_a: CHEBI:25516 ! nickel cation is_a: CHEBI:27153 ! monoatomic trication [Term] id: CHEBI:49446 name: molybdenum(6+) alt_id: CHEBI:30510 alt_id: CHEBI:49445 def: "A molybdenum cation that has formula Mo." [] synonym: "[Mo+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=HCNGUXXTNNIKCQ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "Mo(6+)" RELATED [IUPAC:] synonym: "molybdenum(6+)" EXACT [IUPAC:] synonym: "molybdenum(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "MOLYBDENUM(VI) ION" RELATED [PDBeChem:] synonym: "Molybdenum, ion (Mo(6+))" RELATED [ChemIDplus:] xref: ChemIDplus:16065-87-5 "CAS Registry Number" xref: Gmelin:8440 "Gmelin Registry Number" xref: PDBeChem:6MO "PDBeChem" is_a: CHEBI:33423 ! monoatomic hexacation is_a: CHEBI:37239 ! molybdenum cation [Term] id: CHEBI:49464 name: aluminium trifluoride alt_id: CHEBI:30112 alt_id: CHEBI:49463 def: "An aluminium coordination entity that has formula AlF3." [] synonym: "[AlF3]" RELATED [IUPAC:] synonym: "AlF3" RELATED [IUPAC:] synonym: "AlF3" RELATED FORMULA [ChEBI:] synonym: "aluminium trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "ALUMINUM FLUORIDE" RELATED [PDBeChem:] synonym: "Aluminum fluoride" RELATED [ChemIDplus:] synonym: "F[Al](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3FH/h;3*1H/q+3;;;/p-3/fAl.3F/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KLZUFWVZNOTSEM-AKNRZAHHCR" RELATED InChIKey [ChEBI:] synonym: "trifluoridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroalumane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7784-18-1 "CAS Registry Number" xref: Gmelin:1649 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7784-18-1 "CAS Registry Number" xref: PDBeChem:AF3 "PDBeChem" is_a: CHEBI:36668 ! aluminium coordination entity [Term] id: CHEBI:49468 name: silver(1+) alt_id: CHEBI:30051 alt_id: CHEBI:49467 def: "An elemental silver that has formula Ag." [] synonym: "[Ag+]" RELATED SMILES [ChEBI:] synonym: "Ag" RELATED FORMULA [ChEBI:] synonym: "Ag(+)" RELATED [IUPAC:] synonym: "InChI=1/Ag/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FOIXSVOLVBLSDH-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "SILVER ION" RELATED [PDBeChem:] synonym: "Silver ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "silver(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14701-21-4 "CAS Registry Number" xref: Gmelin:15176 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14701-21-4 "CAS Registry Number" xref: PDBeChem:AG "PDBeChem" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33966 ! elemental silver [Term] id: CHEBI:4947 name: thiocyclam def: "A nereistoxin analogue insecticide that has formula C5H11NS3." [] synonym: "5-(dimethylamino)-1,2,3-trithiane" RELATED [ChemIDplus:] synonym: "C5H11NS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1CSSSC1" RELATED SMILES [ChEBI:] synonym: "Evisect" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNVLJEWNNDHELH-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-1,2,3-trithian-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-1,2,3-trithian-5-ylamine" RELATED [ChemIDplus:] synonym: "Thiocyclam" EXACT [KEGG COMPOUND:] xref: ChemIDplus:31895-21-3 "CAS Registry Number" xref: ChemIDplus:4738857 "Beilstein Registry Number" xref: KEGG COMPOUND:31895-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C11473 "KEGG COMPOUND" is_a: CHEBI:39191 ! nereistoxin analogue insecticide relationship: has_parent_hydride CHEBI:39194 ! 1,2,3-trithiane [Term] id: CHEBI:49470 name: aluminium(3+) alt_id: CHEBI:29106 alt_id: CHEBI:49469 def: "A monoatomic aluminium that has formula Al." [] synonym: "[Al+3]" RELATED SMILES [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "Al(3+)" RELATED [IUPAC:] synonym: "aluminium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "ALUMINUM ION" RELATED [PDBeChem:] synonym: "InChI=1/Al/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=REDXJYDRNCIFBQ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Gmelin:15989 "Gmelin Registry Number" xref: PDBeChem:AL "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:33627 ! monoatomic aluminium [Term] id: CHEBI:49474 name: argon(0) def: "A monoatomic argon that has formula Ar." [] synonym: "[Ar]" RELATED [MolBase:] synonym: "[Ar]" RELATED SMILES [ChEBI:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "ARGON" RELATED [PDBeChem:] synonym: "argon" RELATED [PDBeChem:] synonym: "argon atom" RELATED [NIST Chemistry WebBook:] synonym: "argon(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ar" RELATED InChI [ChEBI:] synonym: "InChIKey=XKRFYHLGVUSROY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: MolBase:924 "MolBase" xref: NIST Chemistry WebBook:7440-37-1 "CAS Registry Number" xref: PDBeChem:AR "PDBeChem" is_a: CHEBI:49990 ! monoatomic argon [Term] id: CHEBI:49475 name: argon atom alt_id: CHEBI:33311 def: "A noble gas atom that has formula Ar." [] synonym: "18Ar" RELATED [IUPAC:] synonym: "[Ar]" RELATED SMILES [ChEBI:] synonym: "Ar" RELATED [IUPAC:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "argon" RELATED [ChEBI:] synonym: "argon" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ar" RELATED InChI [ChEBI:] synonym: "InChIKey=XKRFYHLGVUSROY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-37-1 "CAS Registry Number" xref: WebElements:Ar "WebElements" is_a: CHEBI:33309 ! noble gas atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:49477 name: arsanilic acid alt_id: CHEBI:29859 alt_id: CHEBI:358234 alt_id: CHEBI:49476 def: "An organoarsonic acid that has formula C6H8AsNO3." [] synonym: "(4-aminophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-aminophenyl)arsonic acid" RELATED [ChEBI:] synonym: "4-aminobenzenearsonic acid" RELATED [ChemIDplus:] synonym: "4-AMINOPHENYLARSONIC ACID" RELATED [PDBeChem:] synonym: "4-Aminophenylarsonsaeure" RELATED [ChEBI:] synonym: "4-arsanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "arsanilic acid" EXACT [NIST Chemistry WebBook:] synonym: "Arsanilsaeure" RELATED [ChEBI:] synonym: "atoxylic acid" RELATED [ChemIDplus:] synonym: "C6H8AsNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKNKHVGWJDPIRJ-XMBMESGPCZ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "p-arsanilic acid" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1102334 "Beilstein Registry Number" xref: ChemIDplus:98-50-0 "CAS Registry Number" xref: Gmelin:406354 "Gmelin Registry Number" xref: NIST Chemistry WebBook:98-50-0 "CAS Registry Number" xref: PDBeChem:ASR "PDBeChem" is_a: CHEBI:22638 ! organoarsonic acid relationship: is_conjugate_acid_of CHEBI:36048 ! arsanilate(1-) [Term] id: CHEBI:49482 name: gold(1+) alt_id: CHEBI:30029 alt_id: CHEBI:49480 def: "An elemental gold that has formula Au." [] synonym: "[Au+]" RELATED SMILES [ChEBI:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "Au(+)" RELATED [IUPAC:] synonym: "GOLD ION" RELATED [PDBeChem:] synonym: "gold(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "gold, ion(1+)" RELATED [ChemIDplus:] synonym: "InChI=1/Au/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBKIUFWVEIBQRT-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20681-14-5 "CAS Registry Number" xref: PDBeChem:AU "PDBeChem" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33970 ! elemental gold [Term] id: CHEBI:49484 name: 3-mercuri-4-aminobenzenesulfonamide alt_id: CHEBI:33254 alt_id: CHEBI:49481 def: "An arylmercury compound that has formula C6H7HgN2O2S." [] synonym: "3-MERCURI-4-AMINOBENZENESULFONAMIDE" EXACT [PDBeChem:] synonym: "[2-amino-5-(aminosulfonyl)phenyl]mercury" RELATED [PDBeChem:] synonym: "[2-amino-5-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7HgN2O2S" RELATED FORMULA [PDBeChem:] synonym: "InChI=1/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);/f/h8H2;" RELATED InChI [ChEBI:] synonym: "InChIKey=KGGLGSZFQPTPPT-AWEWIHDSCF" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1[Hg])S(N)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3670923 "Beilstein Registry Number" xref: PDBeChem:AMS "PDBeChem" is_a: CHEBI:22648 ! arylmercury compound is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:49491 name: dicyanoaurate(1-) alt_id: CHEBI:30053 alt_id: CHEBI:49489 def: "A gold coordination entity that has formula C2AuN2." [] synonym: "[Au(CN)2](-)" RELATED [IUPAC:] synonym: "bis(cyano-kappaC)aurate(1-)" RELATED [ChEBI:] synonym: "C2AuN2" RELATED FORMULA [ChEBI:] synonym: "dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicyanoaurate" RELATED [ChemIDplus:] synonym: "dicyanoaurate(I)" RELATED [IUPAC:] synonym: "GOLD (I) CYANIDE ION" RELATED [PDBeChem:] synonym: "InChI=1/2CN.Au/c2*1-2;/q;;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCGDAJGJWGIPGQ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "N#C[Au-]C#N" RELATED SMILES [ChEBI:] xref: ChemIDplus:14950-87-9 "CAS Registry Number" xref: Gmelin:2560 "Gmelin Registry Number" xref: MolBase:154 "MolBase" xref: PDBeChem:AUC "PDBeChem" is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:49496 name: gold(3+) alt_id: CHEBI:30026 alt_id: CHEBI:49495 def: "An elemental gold that has formula Au." [] synonym: "[Au+3]" RELATED SMILES [ChEBI:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "Au(3+)" RELATED [IUPAC:] synonym: "GOLD 3+ ION" RELATED [PDBeChem:] synonym: "gold(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+), ion" RELATED [ChemIDplus:] synonym: "gold(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBMIPXHVOVTTTL-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:16065-91-1 "CAS Registry Number" xref: Gmelin:15991 "Gmelin Registry Number" xref: PDBeChem:AU3 "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:33970 ! elemental gold [Term] id: CHEBI:49499 name: beryllium difluoride def: "A compound of beryllium (+2 oxidation state) and fluoride in the ratio 1:2." [] synonym: "Be2F4" RELATED [ChemIDplus:] synonym: "BeF2" RELATED [ChemIDplus:] synonym: "BeF2" RELATED FORMULA [ChEBI:] synonym: "Beryllium fluoride" RELATED [ChemIDplus:] synonym: "F[Be]F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.2FH/h;2*1H/q+2;;/p-2/fBe.2F/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JZKFIPKXQBZXMW-BEESKRNECI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7787-49-7 "CAS Registry Number" xref: CiteXplore:11897645 "PubMed citation" xref: Gmelin:95146 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7787-49-7 "CAS Registry Number" is_a: CHEBI:17051 ! fluoride is_a: CHEBI:33780 ! beryllium molecular entity [Term] id: CHEBI:495055 name: beta-cyclodextrin alt_id: CHEBI:40949 alt_id: CHEBI:655598 def: "A cycloamylose composed of seven alpha-(1->4) linked D-glucopyranose units." [] synonym: "beta-CD" RELATED [ChEBI:] synonym: "beta-cycloamylose" RELATED [ChemIDplus:] synonym: "beta-cyclodextrin" EXACT [ChEMBL:] synonym: "betadex" RELATED [ChemIDplus:] synonym: "C42H70O35" RELATED FORMULA [ChEBI:] synonym: "cycloheptaamylose" RELATED [ChemIDplus:] synonym: "cycloheptaglucan" RELATED [ChemIDplus:] synonym: "cycloheptaglucosan" RELATED [ChemIDplus:] synonym: "cyclomaltoheptaose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHGYBXFWUBPSRW-FOUAGVGXBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] xref: Beilstein:78623 "Beilstein Registry Number" xref: ChEMBL:17234420 "PubMed citation" xref: ChEMBL:18032056 "PubMed citation" xref: ChEMBL:19616959 "PubMed citation" xref: ChemIDplus:7585-39-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7585-39-9 "CAS Registry Number" is_a: CHEBI:23456 ! cyclodextrin [Term] id: CHEBI:495056 name: gamma-cyclodextrin def: "A cycloamylose composed of eight alpha-(1->4) linked D-glucopyranose units." [] synonym: "C48H80O40" RELATED FORMULA [ChEBI:] synonym: "cyclomaltooctaose" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclooctaamylose" RELATED [ChemIDplus:] synonym: "gamma-CD" RELATED [ChEBI:] synonym: "gamma-cyclodextrin" EXACT [ChEMBL:] synonym: "InChI=1/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDSRMADSINPKSL-HSEONFRVBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] xref: Beilstein:78740 "Beilstein Registry Number" xref: ChEMBL:17234420 "PubMed citation" xref: ChemIDplus:17465-86-0 "CAS Registry Number" xref: NIST Chemistry WebBook:17465-86-0 "CAS Registry Number" is_a: CHEBI:23456 ! cyclodextrin [Term] id: CHEBI:49509 name: 2',6'-dichlorobiphenyl-2,3-diol alt_id: CHEBI:32923 alt_id: CHEBI:49508 synonym: "2',6'-dichloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2',6'-DICHLORO-BIPHENYL-2,6-DIOL" RELATED [PDBeChem:] synonym: "C12H8Cl2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCZUCSAAGDCHHN-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1O)-c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: PDBeChem:BP6 "PDBeChem" relationship: has_functional_parent CHEBI:16205 ! biphenyl-2,3-diol [Term] id: CHEBI:49512 name: 2'-chlorobiphenyl-2,3-diol alt_id: CHEBI:32919 alt_id: CHEBI:49511 synonym: "2'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-CHLORO-BIPHENYL-2,3-DIOL" RELATED [PDBeChem:] synonym: "C12H9ClO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNGROCQMAKYWRE-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(c1O)-c1ccccc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:8410416 "Beilstein Registry Number" xref: PDBeChem:BP3 "PDBeChem" relationship: has_functional_parent CHEBI:16205 ! biphenyl-2,3-diol [Term] id: CHEBI:49514 name: 2-bromoprop-2-en-1-ol alt_id: CHEBI:30967 alt_id: CHEBI:49513 def: "A propenol that has formula C3H5BrO." [] synonym: "2-BROMO-2-PROPENE-1-OL" RELATED [PDBeChem:] synonym: "2-bromoprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5BrO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5BrO/c1-3(4)2-5/h5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MDFFZNIQPLKQSG-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "OCC(Br)=C" RELATED SMILES [ChEBI:] xref: Beilstein:1736930 "Beilstein Registry Number" xref: PDBeChem:BRP "PDBeChem" is_a: CHEBI:26300 ! propenol is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:49519 name: 12-bromododecanoic acid alt_id: CHEBI:30806 alt_id: CHEBI:49518 def: "A bromocarboxylic acid that has formula C12H23BrO2." [] synonym: "12-bromododecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23BrO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=YYKBWYBUCFHYPR-YHMJCDSICC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCCCCCCBr" RELATED SMILES [ChEBI:] xref: Beilstein:1771588 "Beilstein Registry Number" xref: ChemIDplus:73367-80-3 "CAS Registry Number" xref: Gmelin:1530040 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01090007 "LIPID MAPS instance" xref: PDBeChem:BRC "PDBeChem" is_a: CHEBI:37158 ! bromocarboxylic acid relationship: has_functional_parent CHEBI:30805 ! lauric acid [Term] id: CHEBI:49537 name: c-di-GMP alt_id: CHEBI:47036 alt_id: CHEBI:49535 def: "A cyclic purine dinucleotide that has formula C20H24N10O14P2." [] synonym: "3',5'-cyclic di-GMP" RELATED [ChEBI:] synonym: "9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(3',5')-cyclic diguanylic acid" RELATED [ChemIDplus:] synonym: "bis-(3'-5')-cyclic dimeric guanosine monophosphate" RELATED [ChEBI:] synonym: "c-(GpGp)" RELATED [ChemIDplus:] synonym: "C20H24N10O14P2" RELATED FORMULA [ChemIDplus:] synonym: "cGpGp" RELATED [ChemIDplus:] synonym: "cyclic di-3',5'-guanylic acid" RELATED [UniProt:] synonym: "cyclic di-GMP" RELATED [ChEBI:] synonym: "cyclic diguanylic acid" RELATED [ChemIDplus:] synonym: "cyclic dinucleotide di-GMP" RELATED [ChEBI:] synonym: "cyclic-bis(3',5')diguanylic acid" RELATED [ChemIDplus:] synonym: "cyclic-bis(3'->5') dimeric GMP" RELATED [IUBMB:] synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "guanylyl-(3'->5')-3'-guanylic acid, cyclic 3'->5'''-nucleotide" RELATED [ChemIDplus:] synonym: "InChI=1/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/f/h27-28,35,37H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PKFDLKSEZWEFGL-QGCQUEQCDF" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:9696190 "Beilstein Registry Number" xref: ChemIDplus:61093-23-0 "CAS Registry Number" is_a: CHEBI:47037 ! cyclic purine dinucleotide relationship: is_conjugate_acid_of CHEBI:58805 ! c-di-GMP(2-) [Term] id: CHEBI:49544 name: chromium(3+) alt_id: CHEBI:23236 alt_id: CHEBI:49543 def: "A chromium cation that has formula Cr." [] synonym: "[Cr+3]" RELATED SMILES [ChEBI:] synonym: "chromic ion" RELATED [ChemIDplus:] synonym: "CHROMIUM ION" RELATED [PDBeChem:] synonym: "chromium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(III)" RELATED [ChemIDplus:] synonym: "chromium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "Cr(3+)" RELATED [IUPAC:] synonym: "InChI=1/Cr/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=BFGKITSFLPAWGI-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: ChEBI:c0804 "UM-BBD compID" xref: ChemIDplus:16065-83-1 "CAS Registry Number" xref: Gmelin:15996 "Gmelin Registry Number" xref: PDBeChem:CR "PDBeChem" xref: UM-BBD:16065-83-1 "CAS Registry Number" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:33516 ! chromium cation [Term] id: CHEBI:49547 name: caesium(1+) alt_id: CHEBI:33126 alt_id: CHEBI:49546 def: "A caesium molecular entity that has formula Cs." [] synonym: "[Cs+]" RELATED SMILES [ChEBI:] synonym: "caesium" RELATED [IUPAC:] synonym: "caesium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium cation" RELATED [NIST Chemistry WebBook:] synonym: "CESIUM ION" RELATED [PDBeChem:] synonym: "cesium(1+)" RELATED [ChEBI:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "Cs(+)" RELATED [IUPAC:] synonym: "InChI=1/Cs/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCMHKCKGHRPLCM-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:18459-37-5 "CAS Registry Number" xref: Gmelin:15188 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18459-37-5 "CAS Registry Number" xref: PDBeChem:CS "PDBeChem" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37128 ! caesium molecular entity [Term] id: CHEBI:49549 name: 4-chloro-L-threonine alt_id: CHEBI:32821 alt_id: CHEBI:49548 def: "A chloroamino acid that has formula C4H8ClNO3." [] synonym: "(2S,3S)-2-amino-4-chloro-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "4-chloro-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-CHLOROTHREONINE" RELATED [PDBeChem:] synonym: "C4H8ClNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=CETUIFTXYGHITB-MHATVNLVDP" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@H](O)CCl)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5476705 "Beilstein Registry Number" xref: PDBeChem:CTH "PDBeChem" is_a: CHEBI:23129 ! chloroamino acid relationship: has_functional_parent CHEBI:16857 ! L-threonine [Term] id: CHEBI:49552 name: copper(1+) alt_id: CHEBI:23379 alt_id: CHEBI:49551 def: "A copper cation that has formula Cu." [] synonym: "[Cu+]" RELATED SMILES [ChEBI:] synonym: "COPPER (I) ION" RELATED [PDBeChem:] synonym: "copper cation" RELATED [NIST Chemistry WebBook:] synonym: "copper(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(1+) ion" RELATED [ChEBI:] synonym: "copper(I) cation" RELATED [ChEBI:] synonym: "copper(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(I) ion" RELATED [UniProt:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "Cu(+)" RELATED [IUPAC:] synonym: "cuprous ion" RELATED [ChemIDplus:] synonym: "InChI=1/Cu/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VMQMZMRVKUZKQL-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17493-86-6 "CAS Registry Number" xref: Gmelin:15189 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17493-86-6 "CAS Registry Number" xref: PDBeChem:CU1 "PDBeChem" is_a: CHEBI:23378 ! copper cation is_a: CHEBI:25414 ! monoatomic monocation [Term] id: CHEBI:49553 name: copper(II) chloride def: "Chloride of copper in which the metal is in the +2 oxidation state." [] synonym: "Cl2Cu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu]Cl" RELATED SMILES [ChEBI:] synonym: "Coclor" RELATED [NIST Chemistry WebBook:] synonym: "Copper bichloride" RELATED [ChemIDplus:] synonym: "Copper chloride" RELATED [ChemIDplus:] synonym: "Copper chloride (CuCl2)" RELATED [ChemIDplus:] synonym: "copper dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper dichloride" RELATED [ChemIDplus:] synonym: "Copper(2+) chloride" RELATED [NIST Chemistry WebBook:] synonym: "copper(2+) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper(2+)chloride" RELATED [ChemIDplus:] synonym: "copper(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper(II) chloride" EXACT [ChemIDplus:] synonym: "Copper(II) chloride (1:2)" RELATED [ChemIDplus:] synonym: "Copper(II) chloride dihydrate" RELATED [NIST Chemistry WebBook:] synonym: "Coppertrace" RELATED [NIST Chemistry WebBook:] synonym: "CuCl2" RELATED [NIST Chemistry WebBook:] synonym: "Cupric chloride" RELATED [ChemIDplus:] synonym: "Cupric chloride anhydrous" RELATED [ChemIDplus:] synonym: "Cupric chloride dihydrate" RELATED [NIST Chemistry WebBook:] synonym: "Cupric dichloride" RELATED [ChemIDplus:] synonym: "InChI=1/2ClH.Cu/h2*1H;/q;;+2/p-2/f2Cl.Cu/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ORTQZVOHEJQUHG-KPGHBSTOCA" RELATED InChIKey [ChEBI:] xref: Beilstein:8128168 "Beilstein Registry Number" xref: ChemIDplus:7447-39-4 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: Gmelin:9300 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7447-39-4 "CAS Registry Number" xref: PDBeChem:CUL "PDBeChem" is_a: CHEBI:36093 ! inorganic chloride salt relationship: has_part CHEBI:29036 ! copper(2+) [Term] id: CHEBI:49558 name: diaminozinc synonym: "diaminozinc" EXACT [PDBeChem:] synonym: "zinc diazanide" RELATED [PDBeChem:] synonym: "zinc diazanide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:163961 "Gmelin Registry Number" xref: PDBeChem:DAZ "PDBeChem" is_a: CHEBI:36566 ! zinc coordination entity [Term] id: CHEBI:495639 name: o-phthalaldehydic acid alt_id: CHEBI:52437 synonym: "InChI=1/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKNKNWJNCOJPLI-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] is_a: CHEBI:35605 ! carbon oxoacid [Term] id: CHEBI:49566 name: cloxacillin alt_id: CHEBI:176766 alt_id: CHEBI:281057 alt_id: CHEBI:3765 alt_id: CHEBI:417704 alt_id: CHEBI:49565 alt_id: CHEBI:681844 def: "A semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6." [] synonym: "(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(3-(o-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H18ClN3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "cloxacilina" RELATED INN [ChemIDplus:] synonym: "cloxacillin" RELATED INN [KEGG DRUG:] synonym: "CLOXACILLIN" EXACT [PDBeChem:] synonym: "Cloxacillin" EXACT [KEGG COMPOUND:] synonym: "cloxacilline" RELATED INN [ChemIDplus:] synonym: "cloxacillinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1/f/h21,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=LQOLIRLGBULYKD-ZEOGXVOZDL" RELATED InChIKey [ChEBI:] xref: Beilstein:1232834 "Beilstein Registry Number" xref: ChemIDplus:61-72-3 "CAS Registry Number" xref: CiteXplore:1701026 "PubMed citation" xref: CiteXplore:8566082 "PubMed citation" xref: DrugBank:DB01147 "DrugBank" xref: KEGG COMPOUND:61-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C06923 "KEGG COMPOUND" xref: KEGG DRUG:D07733 "KEGG DRUG" xref: Patent:US2996501 "Patent" xref: PDBeChem:CXN "PDBeChem" is_a: CHEBI:17334 ! penicillin relationship: has_functional_parent CHEBI:7809 ! oxacillin relationship: has_role CHEBI:33282 ! antibacterial agent relationship: is_conjugate_acid_of CHEBI:51350 ! cloxacillin(1-) [Term] id: CHEBI:49575 name: diazepam alt_id: CHEBI:100721 alt_id: CHEBI:4494 alt_id: CHEBI:49574 def: "A 1,4-benzodiazepinone that has formula C16H13ClN2O." [] synonym: "7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13ClN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "Diazepam" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AAOVKJBEBIDNHE-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "methyl diazepinone" RELATED [ChemIDplus:] synonym: "Valium" RELATED [ChemIDplus:] xref: Beilstein:754371 "Beilstein Registry Number" xref: ChemIDplus:439-14-5 "CAS Registry Number" xref: Gmelin:124061 "Gmelin Registry Number" xref: KEGG COMPOUND:439-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C06948 "KEGG COMPOUND" xref: KEGG DRUG:D00293 "KEGG DRUG" xref: NIST Chemistry WebBook:439-14-5 "CAS Registry Number" xref: PDBeChem:DZP "PDBeChem" is_a: CHEBI:35500 ! 1,4-benzodiazepinone is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:495751 name: 4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine alt_id: CHEBI:47196 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:49584 name: 4-ethylphenol alt_id: CHEBI:278286 alt_id: CHEBI:31126 alt_id: CHEBI:49582 def: "A phenol that has formula C8H10O." [] synonym: "1-Ethyl-4-hydroxybenzene" RELATED [ChemIDplus:] synonym: "1-Hydroxy-4-ethylbenzene" RELATED [ChemIDplus:] synonym: "4-ethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Ethylphenol" EXACT [KEGG COMPOUND:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HXDOZKJGKXYMEW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "p-Ethylphenol" RELATED [ChemIDplus:] synonym: "para-Ethylphenol" RELATED [ChemIDplus:] synonym: "Paraethylphenol" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:123-07-9 "CAS Registry Number" xref: KEGG COMPOUND:123-07-9 "CAS Registry Number" xref: KEGG COMPOUND:C13637 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-07-9 "CAS Registry Number" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:49588 name: europium(2+) alt_id: CHEBI:32997 alt_id: CHEBI:49587 def: "An elemental europium that has formula Eu." [] synonym: "[Eu++]" RELATED SMILES [ChEBI:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "Eu(2+)" RELATED [IUPAC:] synonym: "EUROPIUM ION" RELATED [PDBeChem:] synonym: "europium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Eu/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MGVUQZZTJGLWJV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Gmelin:6844 "Gmelin Registry Number" xref: PDBeChem:EU "PDBeChem" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:37267 ! elemental europium [Term] id: CHEBI:49591 name: europium(3+) alt_id: CHEBI:32998 alt_id: CHEBI:49590 def: "An elemental europium that has formula Eu." [] synonym: "[Eu+3]" RELATED SMILES [ChEBI:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "Eu(3+)" RELATED [IUPAC:] synonym: "EUROPIUM (III) ION" RELATED [PDBeChem:] synonym: "europium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Europium, ion (Eu3+)" RELATED [ChemIDplus:] synonym: "InChI=1/Eu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=LNBHUCHAFZUEGJ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-18-0 "CAS Registry Number" xref: Gmelin:15985 "Gmelin Registry Number" xref: PDBeChem:EU3 "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37267 ! elemental europium [Term] id: CHEBI:49597 name: 3-chloro-L-phenylalanine alt_id: CHEBI:32489 alt_id: CHEBI:49596 def: "A chloroamino acid that has formula C9H10ClNO2." [] synonym: "(2S)-2-amino-3-(3-chlorophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-CHLORO-L-PHENYLALANINE" EXACT [ChEBI:] synonym: "C9H10ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JJDJLFDGCUYZMN-QAXLLPJCDA" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1cccc(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5523927 "Beilstein Registry Number" xref: PDBeChem:FCL "PDBeChem" is_a: CHEBI:23129 ! chloroamino acid relationship: has_functional_parent CHEBI:17295 ! L-phenylalanine [Term] id: CHEBI:49601 name: di-mu-sulfido-diiron alt_id: CHEBI:21134 alt_id: CHEBI:49600 synonym: "2Fe-2S" RELATED [UniProt:] synonym: "[2Fe-2S] cluster" RELATED [IUBMB:] synonym: "[Fe2S2] cluster" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron" EXACT IUPAC_NAME [IUPAC:] synonym: "FE2/S2 (INORGANIC) CLUSTER" RELATED [PDBeChem:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] xref: COMe:MOL000130 "COMe" xref: PDBeChem:FES "PDBeChem" is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:49603 name: lapatinib alt_id: CHEBI:114805 alt_id: CHEBI:38636 alt_id: CHEBI:431501 alt_id: CHEBI:49602 def: "A quinazoline that has formula C29H26ClFN4O4S." [] synonym: "C29H26ClFN4O4S" RELATED FORMULA [ChemIDplus:] synonym: "CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1" RELATED SMILES [ChEBI:] synonym: "GW 572016" RELATED [ChemIDplus:] synonym: "InChI=1/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/f/h35H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCFGMOOMADDAQU-CSKMVECVCB" RELATED InChIKey [ChEBI:] synonym: "N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine" RELATED [ChemIDplus:] synonym: "N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE" RELATED [PDBeChem:] synonym: "Tykerb" RELATED [ChemIDplus:] xref: Beilstein:10502247 "Beilstein Registry Number" xref: ChemIDplus:231277-92-2 "CAS Registry Number" xref: PDBeChem:FMM "PDBeChem" is_a: CHEBI:24129 ! furans is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38530 ! quinazolines relationship: has_functional_parent CHEBI:5115 ! monofluorobenzene relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:49618 name: gadolinium(3+) alt_id: CHEBI:33518 alt_id: CHEBI:49617 alt_id: CHEBI:49619 def: "An elemental gadolinium that has formula Gd." [] synonym: "[Gd+3]" RELATED SMILES [ChEBI:] synonym: "GADOLINIUM ION" RELATED [PDBeChem:] synonym: "gadolinium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "Gd(3+)" RELATED [IUPAC:] synonym: "InChI=1/Gd/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=RJOJUSXNYCILHH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-19-1 "CAS Registry Number" xref: Gmelin:15988 "Gmelin Registry Number" xref: PDBeChem:GD "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37285 ! elemental gadolinium [Term] id: CHEBI:49631 name: gallium atom alt_id: CHEBI:33326 alt_id: CHEBI:49630 def: "A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq." [] synonym: "31Ga" RELATED [IUPAC:] synonym: "[Ga]" RELATED SMILES [ChEBI:] synonym: "Ga" RELATED [IUPAC:] synonym: "Ga" RELATED FORMULA [ChEBI:] synonym: "galio" RELATED [ChEBI:] synonym: "gallium" RELATED [ChEBI:] synonym: "gallium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ga" RELATED InChI [ChEBI:] synonym: "InChIKey=GYHNNYVSQQEPJS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-55-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-55-3 "CAS Registry Number" xref: WebElements:Ga "WebElements" is_a: CHEBI:33317 ! boron group element atom [Term] id: CHEBI:49637 name: hydrogen atom alt_id: CHEBI:24634 alt_id: CHEBI:49636 def: "A s-block element atom that has formula H." [] synonym: "1H" RELATED [IUPAC:] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "H" RELATED [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "hidrogeno" RELATED [ChEBI:] synonym: "hydrogen" RELATED [ChEBI:] synonym: "hydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogene" RELATED [ChEBI:] synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Wasserstoff" RELATED [ChEBI:] xref: WebElements:H "WebElements" is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33559 ! s-block element atom relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:49639 name: mercury dibromide alt_id: CHEBI:33212 alt_id: CHEBI:49638 def: "A mercury coordination entity that has formula Br2Hg." [] synonym: "Br2Hg" RELATED FORMULA [ChEBI:] synonym: "Br[Hg]Br" RELATED SMILES [ChEBI:] synonym: "DIBROMOMERCURY" RELATED [PDBeChem:] synonym: "HgBr2" RELATED [IUPAC:] synonym: "InChI=1/2BrH.Hg/h2*1H;/q;;+2/p-2/f2Br.Hg/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NGYIMTKLQULBOO-LTEUROLZCJ" RELATED InChIKey [ChEBI:] synonym: "mercuric bromide" RELATED [ChemIDplus:] synonym: "mercury bromide" RELATED [NIST Chemistry WebBook:] synonym: "mercury dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) bromide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7789-47-1 "CAS Registry Number" xref: Gmelin:277818 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7789-47-1 "CAS Registry Number" xref: PDBeChem:HG2 "PDBeChem" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:496439 name: N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide alt_id: CHEBI:41242 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:26151 ! piperidines is_a: CHEBI:37942 ! thienopyridine is_a: CHEBI:48739 ! naphthalenecarboxamide [Term] id: CHEBI:49644 name: p-hydroxymercuribenzoic acid alt_id: CHEBI:228367 alt_id: CHEBI:33213 alt_id: CHEBI:49642 def: "A mercuribenzoic acid that has formula C7H6HgO3." [] synonym: "(4-carboxyphenyl)(hydroxy)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-carboxyphenyl)hydroxymercury" RELATED [ChemIDplus:] synonym: "4-(HYDROXYMERCURY)BENZOIC ACID" RELATED [PDBeChem:] synonym: "C7H6HgO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1/fC7H5O2.Hg.HO/h8H;;1h/q;m;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMHRYLDWLOGHSG-GEEVMSHECV" RELATED InChIKey [ChEBI:] synonym: "O[Hg]c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-hydroxymercuribenzoic acid" EXACT [ChemIDplus:] xref: ChemIDplus:1126-48-3 "CAS Registry Number" xref: PDBeChem:HGB "PDBeChem" is_a: CHEBI:25194 ! mercuribenzoic acid [Term] id: CHEBI:49646 name: (R)-halothane alt_id: CHEBI:32895 alt_id: CHEBI:49645 def: "A halothane that has formula C2HBrClF3." [] synonym: "(2R)-2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE" RELATED [PDBeChem:] synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)[C@H](Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCQZXOMGPXTTIC-SFOWXEAEBL" RELATED InChIKey [ChEBI:] xref: Beilstein:9997985 "Beilstein Registry Number" xref: PDBeChem:HLT "PDBeChem" is_a: CHEBI:5615 ! halothane relationship: is_enantiomer_of CHEBI:36065 ! (S)-halothane [Term] id: CHEBI:49648 name: holmium atom alt_id: CHEBI:33378 alt_id: CHEBI:49647 def: "A lanthanoid atom that has formula Ho." [] synonym: "67Ho" RELATED [IUPAC:] synonym: "[Ho]" RELATED SMILES [ChEBI:] synonym: "Ho" RELATED [IUPAC:] synonym: "Ho" RELATED FORMULA [ChEBI:] synonym: "holmio" RELATED [ChEBI:] synonym: "holmium" RELATED [ChEBI:] synonym: "holmium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ho" RELATED InChI [ChEBI:] synonym: "InChIKey=KJZYNXUDTRRSPN-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7440-60-0 "CAS Registry Number" xref: Gmelin:16291 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-60-0 "CAS Registry Number" xref: WebElements:Ho "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:49650 name: holmium(3+) alt_id: CHEBI:37320 alt_id: CHEBI:49649 def: "A holmium molecular entity that has formula Ho." [] synonym: "[Ho+3]" RELATED SMILES [ChEBI:] synonym: "Ho" RELATED FORMULA [ChEBI:] synonym: "Ho(3+)" RELATED [IUPAC:] synonym: "HOLMIUM (III) ATOM" RELATED [PDBeChem:] synonym: "holmium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "holmium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "holmium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Ho/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCKNFLZJSOHWIV-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:22541-22-6 "CAS Registry Number" xref: Gmelin:15997 "Gmelin Registry Number" xref: PDBeChem:HO3 "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37297 ! holmium molecular entity [Term] id: CHEBI:49655 name: (1Z,4Z)-germacrene B def: "A germacrene B that has formula C15H24." [] synonym: "(1Z,4Z)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C\\CC\\C(C)=C/CC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEGJTGWYVZSNR-OMQMMEOVBI" RELATED InChIKey [ChEBI:] xref: Beilstein:2554531 "Beilstein Registry Number" is_a: CHEBI:49314 ! germacrene B [Term] id: CHEBI:49659 name: mercury diiodide alt_id: CHEBI:33208 alt_id: CHEBI:49658 def: "A mercury coordination entity that has formula HgI2." [] synonym: "diiodomercury" RELATED [PDBeChem:] synonym: "HgI2" RELATED [IUPAC:] synonym: "HgI2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "I[Hg]I" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg.2HI/h;2*1H/q+2;;/p-2/fHg.2I/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFDLHELOZYVNJE-FXYTXJIPCC" RELATED InChIKey [ChEBI:] synonym: "mercuric iodide" RELATED [NIST Chemistry WebBook:] synonym: "MERCURY (II) IODIDE" RELATED [PDBeChem:] synonym: "mercury diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) iodide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7774-29-0 "CAS Registry Number" xref: Gmelin:277788 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7774-29-0 "CAS Registry Number" xref: PDBeChem:HGI "PDBeChem" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:49662 name: indomethacin alt_id: CHEBI:100173 alt_id: CHEBI:104850 alt_id: CHEBI:150525 alt_id: CHEBI:347976 alt_id: CHEBI:414965 alt_id: CHEBI:49660 alt_id: CHEBI:506350 alt_id: CHEBI:5918 alt_id: CHEBI:655208 def: "An indole-3-acetic acid that has formula C19H16ClNO4." [] synonym: "1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid" RELATED [ChemIDplus:] synonym: "[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16ClNO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGIGDMFJXJATDK-QWOVJGMICU" RELATED InChIKey [ChEBI:] synonym: "Indocin" RELATED [ChemIDplus:] synonym: "Indometacin" RELATED [KEGG COMPOUND:] synonym: "Indomethacin" EXACT [KEGG COMPOUND:] synonym: "INDOMETHACIN" EXACT [PDBeChem:] xref: Beilstein:497341 "Beilstein Registry Number" xref: ChemIDplus:53-86-1 "CAS Registry Number" xref: Gmelin:1446006 "Gmelin Registry Number" xref: KEGG COMPOUND:53-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C01926 "KEGG COMPOUND" xref: KEGG DRUG:D00141 "KEGG DRUG" xref: NIST Chemistry WebBook:53-86-1 "CAS Registry Number" xref: PDBeChem:IMN "PDBeChem" is_a: CHEBI:24803 ! indole-3-acetic acids is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug [Term] id: CHEBI:49664 name: indium(3+) alt_id: CHEBI:30432 alt_id: CHEBI:49663 def: "A monoatomic indium that has formula In." [] synonym: "[In+3]" RELATED SMILES [ChEBI:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "In(3+)" RELATED [IUPAC:] synonym: "InChI=1/In/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=RJMMFJHMVBOLGY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "INDIUM (III) ION" RELATED [PDBeChem:] synonym: "indium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Indium, ion(3+)" RELATED [ChemIDplus:] xref: ChemIDplus:22537-49-1 "CAS Registry Number" xref: Gmelin:15998 "Gmelin Registry Number" xref: PDBeChem:IN "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37115 ! monoatomic indium [Term] id: CHEBI:49666 name: iridium atom alt_id: CHEBI:33360 alt_id: CHEBI:49665 def: "A cobalt group element atom that has formula Ir." [] synonym: "77Ir" RELATED [IUPAC:] synonym: "[Ir]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ir" RELATED InChI [ChEBI:] synonym: "InChIKey=GKOZUEZYRPOHIO-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Ir" RELATED [IUPAC:] synonym: "Ir" RELATED FORMULA [ChEBI:] synonym: "iridio" RELATED [ChEBI:] synonym: "iridium" RELATED [ChEBI:] synonym: "iridium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7439-88-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-88-5 "CAS Registry Number" xref: WebElements:Ir "WebElements" is_a: CHEBI:33358 ! cobalt group element atom is_a: CHEBI:33365 ! platinum group metal atom [Term] id: CHEBI:49668 name: gefitinib alt_id: CHEBI:114709 alt_id: CHEBI:188232 alt_id: CHEBI:38917 alt_id: CHEBI:49667 def: "A quinazoline that has formula C22H24ClFN4O3." [] synonym: "4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline" RELATED [ChemIDplus:] synonym: "C22H24ClFN4O3" RELATED FORMULA [ChemIDplus:] synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "Gefitinib" EXACT [ChemIDplus:] synonym: "InChI=1/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGALLCVXEZPNRQ-LELJVTLKCM" RELATED InChIKey [ChEBI:] synonym: "Iressa" RELATED [ChemIDplus:] synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine" RELATED [ChemIDplus:] synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "ZD 1839" RELATED [ChemIDplus:] xref: ChemIDplus:184475-35-2 "CAS Registry Number" xref: PDBeChem:IRE "PDBeChem" is_a: CHEBI:38530 ! quinazolines is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:496896 name: (2S)-2-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]acetamide alt_id: CHEBI:46457 is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:49693 name: (1Z,4E)-germacrene B def: "A germacrene B that has formula C15H24." [] synonym: "(1Z,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C\\CC\\C(C)=C\\CC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEGJTGWYVZSNR-LBJJKJHXBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2043732 "Beilstein Registry Number" is_a: CHEBI:49314 ! germacrene B [Term] id: CHEBI:49695 name: krypton(0) def: "A monoatomic krypton that has formula Kr." [] synonym: "[Kr]" RELATED [MolBase:] synonym: "[Kr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Kr" RELATED InChI [ChEBI:] synonym: "InChIKey=DNNSSWSSYDEUBZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "KRYPTON" RELATED [PDBeChem:] synonym: "krypton(0)" EXACT IUPAC_NAME [IUPAC:] xref: MolBase:925 "MolBase" xref: PDBeChem:KR "PDBeChem" is_a: CHEBI:49987 ! monoatomic krypton [Term] id: CHEBI:49696 name: krypton atom alt_id: CHEBI:33312 def: "A noble gas atom that has formula Kr." [] synonym: "36Kr" RELATED [IUPAC:] synonym: "[Kr]" RELATED SMILES [ChEBI:] synonym: "cripton" RELATED [ChEBI:] synonym: "InChI=1/Kr" RELATED InChI [ChEBI:] synonym: "InChIKey=DNNSSWSSYDEUBZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Kr" RELATED [IUPAC:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "kripton" RELATED [ChEBI:] synonym: "krypton" RELATED [ChEBI:] synonym: "krypton" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7439-90-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-90-9 "CAS Registry Number" xref: WebElements:Kr "WebElements" is_a: CHEBI:33309 ! noble gas atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:496992 name: 2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one alt_id: CHEBI:39836 is_a: CHEBI:27116 ! trihydroxyflavone is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35622 ! thiazolidines [Term] id: CHEBI:49701 name: lanthanum(3+) alt_id: CHEBI:37235 alt_id: CHEBI:49700 def: "A lanthanum molecular entity that has formula La." [] synonym: "[La+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/La/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZMAIROVPAYCMU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "La(3+)" RELATED [IUPAC:] synonym: "LANTHANUM (III) ION" RELATED [PDBeChem:] synonym: "lanthanum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(III) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:16096-89-2 "CAS Registry Number" xref: Gmelin:16004 "Gmelin Registry Number" xref: PDBeChem:LA "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37215 ! lanthanum molecular entity [Term] id: CHEBI:49706 name: perchlorate alt_id: CHEBI:29220 alt_id: CHEBI:404307 alt_id: CHEBI:49705 def: "A chlorine oxoanion that has formula ClO4." [] synonym: "[ClO4](-)" RELATED [MolBase:] synonym: "[O-]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Chlorat(VII)" RELATED [ChEBI:] synonym: "ClO4" RELATED FORMULA [ChEBI:] synonym: "ClO4(-)" RELATED [IUPAC:] synonym: "InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fClO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLTRZXGMWDSKGL-RBGMUANVCN" RELATED InChIKey [ChEBI:] synonym: "Perchlorat" RELATED [ChEBI:] synonym: "perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "PERCHLORATE ION" RELATED [PDBeChem:] synonym: "tetraoxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxochlorate(1-)" RELATED [IUPAC:] synonym: "tetraoxochlorate(VII)" RELATED [IUPAC:] xref: ChemIDplus:14797-73-0 "CAS Registry Number" xref: Gmelin:2136 "Gmelin Registry Number" xref: MolBase:1883 "MolBase" xref: NIST Chemistry WebBook:14797-73-0 "CAS Registry Number" xref: PDBeChem:LCP "PDBeChem" is_a: CHEBI:33437 ! chlorine oxoanion relationship: is_conjugate_base_of CHEBI:29221 ! perchloric acid [Term] id: CHEBI:49709 name: chlorate alt_id: CHEBI:13967 alt_id: CHEBI:404306 alt_id: CHEBI:49708 def: "A chlorine oxoanion that has formula ClO3." [] synonym: "[ClO3](-)" RELATED [ChEBI:] synonym: "[O-]Cl(=O)=O" RELATED SMILES [ChEBI:] synonym: "chlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "CHLORATE ION" RELATED [PDBeChem:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "ClO3(-)" RELATED [IUPAC:] synonym: "InChI=1/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1/fClO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTEGARKTQYYJKE-CKEUFPDJCA" RELATED InChIKey [ChEBI:] synonym: "trioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14866-68-3 "CAS Registry Number" xref: Gmelin:1491 "Gmelin Registry Number" xref: PDBeChem:LCO "PDBeChem" is_a: CHEBI:33437 ! chlorine oxoanion relationship: is_conjugate_base_of CHEBI:17322 ! chloric acid [Term] id: CHEBI:49713 name: lithium(1+) alt_id: CHEBI:30143 alt_id: CHEBI:49711 def: "An alkali metal cation that has formula Li." [] synonym: "[Li+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBBGRARXTFLTSG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "Li(+)" RELATED [IUPAC:] synonym: "lithium cation" RELATED [NIST Chemistry WebBook:] synonym: "LITHIUM ION" RELATED [PDBeChem:] synonym: "lithium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium, ion" RELATED [NIST Chemistry WebBook:] synonym: "Lithium, ion (Li1+)" RELATED [ChemIDplus:] xref: ChemIDplus:17341-24-1 "CAS Registry Number" xref: Gmelin:15205 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17341-24-1 "CAS Registry Number" xref: PDBeChem:LI "PDBeChem" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation [Term] id: CHEBI:497258 name: (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine alt_id: CHEBI:39959 synonym: "[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNKRZILQBKJWDS-WMFXKJRFBM" RELATED InChIKey [ChEBI:] is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48277 ! triazolopyrazine [Term] id: CHEBI:49727 name: (acetyloxy)mercury(1+) alt_id: CHEBI:33209 alt_id: CHEBI:49723 def: "A mercury coordination entity that has formula C2H3HgO2." [] synonym: "(acetyloxy)mercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3HgO2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1/fC2H3O2.Hg/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QWSOAYZXYZDDPB-VUYALDJCCM" RELATED InChIKey [ChEBI:] synonym: "MERCURY ACETATE ION" RELATED [PDBeChem:] xref: Gmelin:101066 "Gmelin Registry Number" xref: PDBeChem:MAC "PDBeChem" is_a: CHEBI:36561 ! mercury coordination entity [Term] id: CHEBI:49728 name: beta-D-mannose 6-phosphate alt_id: CHEBI:48067 alt_id: CHEBI:49724 def: "A D-mannopyranose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-OWBCOVNFDF" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2334883 "Beilstein Registry Number" is_a: CHEBI:48066 ! D-mannopyranose 6-phosphate [Term] id: CHEBI:49739 name: trifluoromagnesate(1-) alt_id: CHEBI:33175 alt_id: CHEBI:49738 def: "A magnesium halide that has formula F3Mg." [] synonym: "[MgF3](-)" RELATED [ChEBI:] synonym: "F3Mg" RELATED FORMULA [ChEBI:] synonym: "F[Mg-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/3FH.Mg/h3*1H;/q;;;+2/p-3/f3F.Mg/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GJOMWUHGUQLOAC-IQJBVTOMCI" RELATED InChIKey [ChEBI:] synonym: "MgF3(-)" RELATED [ChEBI:] synonym: "trifluoridomagnesate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIFLUOROMAGNESATE" RELATED [PDBeChem:] xref: Gmelin:323325 "Gmelin Registry Number" xref: PDBeChem:MGF "PDBeChem" is_a: CHEBI:51234 ! magnesium halide is_a: CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:49746 name: lutetium(3+) alt_id: CHEBI:33000 alt_id: CHEBI:49744 def: "A lutetium molecular entity that has formula Lu." [] synonym: "[Lu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Lu/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=PSDMOPINLDTFSZ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Lu" RELATED FORMULA [ChEBI:] synonym: "Lu(3+)" RELATED [IUPAC:] synonym: "LUTETIUM (III) ION" RELATED [PDBeChem:] synonym: "lutetium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lutetium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lutetium(III) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:16005 "Gmelin Registry Number" xref: PDBeChem:LU "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37301 ! lutetium molecular entity [Term] id: CHEBI:49747 name: methylmercury(1+) alt_id: CHEBI:30784 alt_id: CHEBI:49745 def: "A methylmercury compound that has formula CH3Hg." [] synonym: "[HgCH3](+)" RELATED [IUPAC:] synonym: "[HgMe](+)" RELATED [IUPAC:] synonym: "C[Hg+]" RELATED SMILES [ChEBI:] synonym: "CH3Hg" RELATED FORMULA [ChEBI:] synonym: "CH3Hg(+)" RELATED [IUPAC:] synonym: "InChI=1/CH3.Hg/h1H3;/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBUXSCUEGJMZAE-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "METHYL MERCURY ION" RELATED [PDBeChem:] synonym: "Methylmercury II" RELATED [ChemIDplus:] synonym: "methylmercury ion(1+)" RELATED [ChemIDplus:] synonym: "methylmercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "methylmercury(II)" RELATED [IUPAC:] synonym: "methylmercury(II) cation" RELATED [ChemIDplus:] synonym: "monomethylmercury cation" RELATED [ChemIDplus:] xref: Beilstein:3902999 "Beilstein Registry Number" xref: ChemIDplus:22967-92-6 "CAS Registry Number" xref: Gmelin:1406 "Gmelin Registry Number" xref: PDBeChem:MMC "PDBeChem" is_a: CHEBI:25322 ! methylmercury compound [Term] id: CHEBI:4975 name: famotidine def: "A guanidine that has formula C8H15N7O2S3." [] synonym: "(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide" RELATED [ChemIDplus:] synonym: "3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide" RELATED [ChemIDplus:] synonym: "3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)-N(sup 2)-sulfamoylpropionamidine" RELATED [ChemIDplus:] synonym: "C8H15N7O2S3" RELATED FORMULA [KEGG DRUG:] synonym: "famotidina" RELATED INN [ChemIDplus:] synonym: "famotidine" RELATED INN [ChemIDplus:] synonym: "famotidinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)/f/h9-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUFQPHANEAPEMJ-DJLXYOOQCQ" RELATED InChIKey [ChEBI:] synonym: "N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide" RELATED [ChemIDplus:] synonym: "NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1" RELATED SMILES [ChEBI:] synonym: "Pepcid" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:5767271 "Beilstein Registry Number" xref: ChemIDplus:76824-35-6 "CAS Registry Number" xref: DrugBank:DB00927 "DrugBank" xref: KEGG DRUG:76824-35-6 "CAS Registry Number" xref: KEGG DRUG:D00318 "KEGG DRUG" is_a: CHEBI:24436 ! guanidines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_role CHEBI:37961 ! H2-receptor antagonist relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: has_role CHEBI:50183 ! P450 inhibitor [Term] id: CHEBI:497734 name: L-thialysine alt_id: CHEBI:45515 def: "The S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects." [] synonym: "(2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid" RELATED [PDB:] synonym: "(R)-2-amino-3-(2-aminoethylthio)propanoic acid" RELATED [ChEMBL:] synonym: "Aminoethylcysteine" RELATED [ChemIDplus:] synonym: "C5H12N2O2S" RELATED FORMULA [ChEBI:] synonym: "gamma-Thia-lys" RELATED [ChemIDplus:] synonym: "gamma-Thialysine" RELATED [ChemIDplus:] synonym: "InChI=1/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHSJKUNUIHUPDF-PLBDYLFSDP" RELATED InChIKey [ChEBI:] synonym: "NCCSC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(2-aminoethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-2-Aminoethyl cysteine" RELATED [ChemIDplus:] synonym: "S-beta-Aminoethyl cysteine" RELATED [ChemIDplus:] synonym: "Thiosine" RELATED [ChemIDplus:] xref: Beilstein:1705488 "Beilstein Registry Number" xref: ChEMBL:17524640 "PubMed citation" xref: ChemIDplus:2936-69-8 "CAS Registry Number" xref: Gmelin:1006349 "Gmelin Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:23509 ! cysteine derivative relationship: has_role CHEBI:48001 ! protein synthesis inhibitor [Term] id: CHEBI:49786 name: nickel(2+) alt_id: CHEBI:187047 alt_id: CHEBI:25517 alt_id: CHEBI:49785 def: "An ion of nickel carrying a double positive charge." [] synonym: "[Ni++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VEQPNABPJHWNSG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "Ni(2+)" RELATED [IUPAC:] synonym: "Ni2+" RELATED [KEGG COMPOUND:] synonym: "NICKEL (II) ION" RELATED [PDBeChem:] synonym: "nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel, ion (Ni2+)" RELATED [ChemIDplus:] synonym: "nickelous ion" RELATED [ChEBI:] xref: ChemIDplus:14701-22-5 "CAS Registry Number" xref: Gmelin:6859 "Gmelin Registry Number" xref: PDBeChem:NI "PDBeChem" is_a: CHEBI:25516 ! nickel cation is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:49789 name: osmium(4+) alt_id: CHEBI:30688 alt_id: CHEBI:49788 def: "A monoatomic tetracation that has formula Os." [] synonym: "[Os+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Os/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=OQURWADGXKZUIH-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "Os(4+)" RELATED [IUPAC:] synonym: "osmium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Osmium, ion(4+)" RELATED [ChemIDplus:] xref: ChemIDplus:22542-05-8 "CAS Registry Number" xref: Gmelin:105685 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation [Term] id: CHEBI:49791 name: PD173955 alt_id: CHEBI:38931 alt_id: CHEBI:459195 alt_id: CHEBI:49790 def: "An aryl sulfide that has formula C21H16Cl2N4OS." [] synonym: "6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE" RELATED [PDBeChem:] synonym: "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" RELATED [ChEBI:] synonym: "C21H16Cl2N4OS" RELATED FORMULA [ChEBI:] synonym: "CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=VAARYSWULJUGST-LNNLXFCOCC" RELATED InChIKey [ChEBI:] xref: Beilstein:10596453 "Beilstein Registry Number" xref: PDBeChem:P17 "PDBeChem" is_a: CHEBI:35683 ! aryl sulfide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38932 ! pyridopyrimidine relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:49793 name: hexaethylene glycol alt_id: CHEBI:44878 alt_id: CHEBI:49792 def: "A poly(ethylene glycol) that has formula C12H26O7." [] synonym: "3,6,9,12,15-pentaoxaheptadecane-1,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H26O7" RELATED FORMULA [ChEBI:] synonym: "HEXAETHYLENE GLYCOL" EXACT [PDBeChem:] synonym: "Hexagol" RELATED [NIST Chemistry WebBook:] synonym: "hexaoxyethylene glycol" RELATED [ChemIDplus:] synonym: "InChI=1/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IIRDTKBZINWQAW-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "PEG-6" RELATED [ChemIDplus:] xref: ChemIDplus:1638281 "Beilstein Registry Number" xref: ChemIDplus:2615-15-8 "CAS Registry Number" xref: Gmelin:754022 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2615-15-8 "CAS Registry Number" xref: PDBeChem:P6G "PDBeChem" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:49798 name: tetraethylenepentamine alt_id: CHEBI:331313 alt_id: CHEBI:35007 alt_id: CHEBI:49797 def: "A polyazaalkane that has formula C8H23N5." [] synonym: "1,11-Diamino-3,6,9-triazaundecane" RELATED [KEGG COMPOUND:] synonym: "1,4,7,10,13-pentaazatridecane" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9-triazaundecamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9-triazaundecane-1,11-diamine" RELATED [NIST Chemistry WebBook:] synonym: "C8H23N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FAGUFWYHJQFNRV-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCNCCNCCNCCN" RELATED SMILES [ChEBI:] synonym: "TEPA" RELATED [NIST Chemistry WebBook:] synonym: "Tetraethylenepentamine" EXACT [KEGG COMPOUND:] synonym: "Tetraethylenpentamin" RELATED [ChEBI:] synonym: "tetren" RELATED [IUPAC:] xref: Beilstein:506966 "Beilstein Registry Number" xref: ChemIDplus:112-57-2 "CAS Registry Number" xref: Gmelin:51196 "Gmelin Registry Number" xref: KEGG COMPOUND:112-57-2 "CAS Registry Number" xref: KEGG COMPOUND:C14690 "KEGG COMPOUND" xref: NIST Chemistry WebBook:112-57-2 "CAS Registry Number" is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:49801 name: platinum dichloride def: "A platinum coordination entity consisting of platinum(II) bound to two chlorine atoms." [] synonym: "Cl2Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Pt/h2*1H;/q;;+2/p-2/f2Cl.Pt/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CLSUSRZJUQMOHH-AICVDNLXCM" RELATED InChIKey [ChEBI:] synonym: "Muriate of platinum" RELATED [ChemIDplus:] synonym: "Platinium dichloride" RELATED [ChemIDplus:] synonym: "Platinous chloride" RELATED [ChemIDplus:] synonym: "platinum(2+) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(II) chloride" RELATED [ChemIDplus:] synonym: "PLATINUM(II) DI-CHLORIDE" RELATED [PDBeChem:] xref: ChemIDplus:10025-65-7 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: Gmelin:1744965 "Gmelin Registry Number" xref: PDBeChem:PCL "PDBeChem" is_a: CHEBI:33862 ! platinum coordination entity [Term] id: CHEBI:49805 name: [5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II) alt_id: CHEBI:37446 alt_id: CHEBI:49803 def: "A copper coordination entity that has formula C44H36CuN8." [] synonym: "[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H36CuN8" RELATED FORMULA [ChEBI:] synonym: "C[n+]1ccc(cc1)C1=C2C=CC3=[N]2[Cu]24n5c1ccc5C(c1cc[n+](C)cc1)=C1C=CC(C(c5cc[n+](C)cc5)=c5ccc(=C3c3cc[n+](C)cc3)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "copper(II) meso-tetra(N-methyl-4-pyridyl)porphyrin" RELATED [ChEBI:] synonym: "CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN" RELATED [PDBeChem:] synonym: "CuTMPyP4" RELATED [ChEBI:] synonym: "InChI=1/C44H36N8.Cu/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q2*+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IWBZPROSINYBFE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:1108878 "Gmelin Registry Number" xref: PDBeChem:PCU "PDBeChem" is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:49807 name: lead(2+) alt_id: CHEBI:30179 alt_id: CHEBI:49804 def: "An elemental lead that has formula Pb." [] synonym: "[Pb++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RVPVRDXYQKGNMQ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "LEAD (II) ION" RELATED [PDBeChem:] synonym: "lead(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Lead, ion (Pb2+)" RELATED [ChemIDplus:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "Pb(2+)" RELATED [IUPAC:] xref: ChemIDplus:14280-50-3 "CAS Registry Number" xref: Gmelin:6861 "Gmelin Registry Number" xref: PDBeChem:PB "PDBeChem" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:37193 ! elemental lead [Term] id: CHEBI:49809 name: 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl alt_id: CHEBI:32921 alt_id: CHEBI:49808 synonym: "2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL" RELATED [PDBeChem:] synonym: "4,4'-bis(methylsulfonyl)-2,2',5,5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C14H10Cl4O4S2" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDBKPLOYRMCFIY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:2228481 "Beilstein Registry Number" xref: ChemIDplus:66640-68-4 "CAS Registry Number" xref: PDBeChem:PCB "PDBeChem" relationship: has_functional_parent CHEBI:34206 ! 2,2',5,5'-tetrachlorobiphenyl [Term] id: CHEBI:49812 name: osmium(3+) alt_id: CHEBI:30690 alt_id: CHEBI:49811 def: "A monoatomic trication that has formula Os." [] synonym: "[Os+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Os/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQBKHDFIPARBOX-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "Os(3+)" RELATED [IUPAC:] synonym: "OSMIUM ION" RELATED [PDBeChem:] synonym: "osmium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(III) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:40118 "Gmelin Registry Number" xref: PDBeChem:OS "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication [Term] id: CHEBI:49819 name: phenylmercury(.) alt_id: CHEBI:2865 alt_id: CHEBI:49818 def: "An arylmercury compound that has formula C6H5Hg." [] synonym: "[Hg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C6H5Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "HgPh(.)" RELATED [IUPAC:] synonym: "InChI=1/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=DCNLOVYDMCVNRZ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "PHENYLMERCURY" RELATED [PDBeChem:] synonym: "phenylmercury(.)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:240565 "Gmelin Registry Number" xref: PDBeChem:PHG "PDBeChem" is_a: CHEBI:22648 ! arylmercury compound [Term] id: CHEBI:49823 name: p-mercuribenzenesulfonic acid alt_id: CHEBI:33205 alt_id: CHEBI:49822 def: "An arylmercury compound that has formula C6H5HgO3S." [] synonym: "(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5HgO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);/f/h7H;" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAOIKIZSJJTII-IHVMCXKFCL" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "PARA-MERCURY-BENZENESULFONIC ACID" RELATED [PDBeChem:] synonym: "PMBS" RELATED [ChEBI:] xref: PDBeChem:PMB "PDBeChem" is_a: CHEBI:22648 ! arylmercury compound is_a: CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:49826 name: periodate alt_id: CHEBI:29225 alt_id: CHEBI:404328 alt_id: CHEBI:49825 def: "An iodine oxoanion that has formula IO4." [] synonym: "[IO4](-)" RELATED [MolBase:] synonym: "[O-]I(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fIO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KHIWWQKSHDUIBK-RHIFPCSFCE" RELATED InChIKey [ChEBI:] synonym: "IO4" RELATED FORMULA [ChEBI:] synonym: "IO4(-)" RELATED [IUPAC:] synonym: "PERIODATE" EXACT [PDBeChem:] synonym: "periodate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoiodate(VII)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15056-35-6 "CAS Registry Number" xref: Gmelin:2025 "Gmelin Registry Number" xref: MolBase:1637 "MolBase" xref: PDBeChem:PEJ "PDBeChem" is_a: CHEBI:33445 ! iodine oxoanion relationship: is_conjugate_base_of CHEBI:29149 ! periodic acid [Term] id: CHEBI:49828 name: praseodymium atom alt_id: CHEBI:33370 alt_id: CHEBI:49827 def: "A lanthanoid atom that has formula Pr." [] synonym: "59Pr" RELATED [IUPAC:] synonym: "[Pr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pr" RELATED InChI [ChEBI:] synonym: "InChIKey=PUDIUYLPXJFUGB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Pr" RELATED [IUPAC:] synonym: "Pr" RELATED FORMULA [ChEBI:] synonym: "praseodimio" RELATED [ChEBI:] synonym: "Praseodym" RELATED [ChEBI:] synonym: "praseodyme" RELATED [ChEBI:] synonym: "praseodymium" RELATED [ChEBI:] synonym: "praseodymium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-10-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-10-0 "CAS Registry Number" xref: WebElements:Pr "WebElements" is_a: CHEBI:33319 ! lanthanoid atom is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:49832 name: platinum(2+) alt_id: CHEBI:29787 alt_id: CHEBI:49831 def: "An elemental platinum that has formula Pt." [] synonym: "[Pt++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HRGDZIGMBDGFTC-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "PLATINUM (II) ION" RELATED [PDBeChem:] synonym: "platinum(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum, ion (Pt2+)" RELATED [ChemIDplus:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "Pt(2+)" RELATED [IUPAC:] xref: ChemIDplus:22542-10-5 "CAS Registry Number" xref: Gmelin:53480 "Gmelin Registry Number" xref: PDBeChem:PT "PDBeChem" is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:49202 ! elemental platinum [Term] id: CHEBI:49836 name: platinum(4+) alt_id: CHEBI:33399 alt_id: CHEBI:49835 def: "An elemental platinum that has formula Pt." [] synonym: "[Pt+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=NDBYXKQCPYUOMI-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "platinum(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "Pt(4+)" RELATED [IUPAC:] xref: ChemIDplus:22541-31-7 "CAS Registry Number" xref: Gmelin:7612 "Gmelin Registry Number" is_a: CHEBI:26937 ! monoatomic tetracation is_a: CHEBI:49202 ! elemental platinum [Term] id: CHEBI:49840 name: purvalanol B alt_id: CHEBI:131152 alt_id: CHEBI:38936 alt_id: CHEBI:49839 def: "A purvalanol that has formula C20H25ClN6O3." [] synonym: "2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acid" RELATED [IUPAC:] synonym: "2-chloro-4-{[2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H25ClN6O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1/f/h23-24,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKDXRFMOHZVXSG-FYBJOBREDM" RELATED InChIKey [ChEBI:] synonym: "PURVALANOL" RELATED [PDBeChem:] xref: Beilstein:8653450 "Beilstein Registry Number" xref: PDBeChem:PVB "PDBeChem" is_a: CHEBI:38934 ! purvalanol relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:49845 name: (R)-quinacrine alt_id: CHEBI:37596 alt_id: CHEBI:49844 def: "A quinacrine that has formula C23H30ClN3O." [] synonym: "(4R)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPKJTRJOBQGKQK-GRXIUPKXDG" RELATED InChIKey [ChEBI:] synonym: "QUINACRINE" RELATED [PDBeChem:] xref: PDBeChem:QUN "PDBeChem" is_a: CHEBI:8711 ! quinacrine relationship: is_enantiomer_of CHEBI:37597 ! (S)-quinacrine [Term] id: CHEBI:49847 name: rubidium(1+) alt_id: CHEBI:33495 alt_id: CHEBI:49846 def: "A rubidium molecular entity that has formula Rb." [] synonym: "[Rb+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rb/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCCSSGKUIKYAJD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "Rb(+)" RELATED [IUPAC:] synonym: "rubidium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "RUBIDIUM ION" RELATED [PDBeChem:] synonym: "rubidium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium(I) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:22537-38-8 "CAS Registry Number" xref: Gmelin:15208 "Gmelin Registry Number" xref: NIST Chemistry WebBook:22537-38-8 "CAS Registry Number" xref: PDBeChem:RB "PDBeChem" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37126 ! rubidium molecular entity [Term] id: CHEBI:49851 name: tricarbonyl(1,10-phenanthroline)rhenium(1+) alt_id: CHEBI:37244 alt_id: CHEBI:49850 def: "A rhenium coordination entity that has formula C15H8N2O3Re." [] synonym: "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" RELATED [PDBeChem:] synonym: "[O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=Cc3ccc4C=CC=[N]1c4c23" RELATED SMILES [ChEBI:] synonym: "C15H8N2O3Re" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q;;;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCPVAMYUZCTTHM-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "tricarbonyl(1,10-phenanthroline)rhenium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tricarbonyl(1,10-phenanthroline)rhenium(I)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:153670 "Gmelin Registry Number" xref: PDBeChem:REP "PDBeChem" is_a: CHEBI:37241 ! rhenium coordination entity [Term] id: CHEBI:49858 name: tetraoxorhenate(1-) alt_id: CHEBI:37236 alt_id: CHEBI:49857 def: "A rhenium oxoanion that has formula O4Re." [] synonym: "[O-][Re](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "[ReO4](-)" RELATED [MolBase:] synonym: "InChI=1/4O.Re/q;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=WPWXHJFQOFOBAC-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O4Re" RELATED FORMULA [ChEBI:] synonym: "perrhenate" RELATED [ChemIDplus:] synonym: "PERRHENATE" RELATED [PDBeChem:] synonym: "ReO4(-)" RELATED [IUPAC:] synonym: "tetraoxidorhenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxorhenate(1-)" EXACT [IUPAC:] synonym: "tetraoxorhenate(VII)" RELATED [IUPAC:] xref: ChemIDplus:14333-24-5 "CAS Registry Number" xref: Gmelin:2542 "Gmelin Registry Number" xref: MolBase:118 "MolBase" xref: PDBeChem:REO "PDBeChem" is_a: CHEBI:37242 ! rhenium oxoanion [Term] id: CHEBI:49862 name: ruthenium(3+) alt_id: CHEBI:30683 alt_id: CHEBI:49861 def: "A monoatomic trication that has formula Ru." [] synonym: "[Ru+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ru/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=BPEVHDGLPIIAGH-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "Ru(3+)" RELATED [IUPAC:] synonym: "RUTHENIUM ION" RELATED [PDBeChem:] synonym: "ruthenium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ruthenium, ion (Ru3+)" RELATED [ChemIDplus:] xref: ChemIDplus:22541-88-4 "CAS Registry Number" xref: Gmelin:40123 "Gmelin Registry Number" xref: PDBeChem:RU "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication [Term] id: CHEBI:49867 name: antimony(3+) alt_id: CHEBI:30302 alt_id: CHEBI:49866 def: "An elemental antimony that has formula Sb." [] synonym: "[Sb+3]" RELATED SMILES [ChEBI:] synonym: "ANTIMONY (III) ION" RELATED [PDBeChem:] synonym: "antimony(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Antimony, ion (Sb(3+))" RELATED [ChemIDplus:] synonym: "InChI=1/Sb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=FAWGZAFXDJGWBB-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "Sb(3+)" RELATED [IUPAC:] xref: ChemIDplus:23713-48-6 "CAS Registry Number" xref: Gmelin:40127 "Gmelin Registry Number" xref: PDBeChem:SB "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:36922 ! elemental antimony [Term] id: CHEBI:49870 name: antimonous acid alt_id: CHEBI:30296 alt_id: CHEBI:49869 def: "An antimony oxoacid that has formula H3O3Sb." [] synonym: "[H]O[Sb](O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "[Sb(OH)3]" RELATED [IUPAC:] synonym: "antimonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3Sb" RELATED FORMULA [ChEBI:] synonym: "H3SbO3" RELATED [IUPAC:] synonym: "InChI=1/3H2O.Sb/h3*1H2;/q;;;+3/p-3/f3HO.Sb/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SZOADBKOANDULT-AKRBPZBRCK" RELATED InChIKey [ChEBI:] synonym: "stiborous acid" RELATED [IUPAC:] synonym: "trihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIHYDROXYANTIMONITE(III)" RELATED [ChemIDplus:] xref: Gmelin:558348 "Gmelin Registry Number" xref: PDBeChem:SBO "PDBeChem" is_a: CHEBI:36920 ! antimony oxoacid [Term] id: CHEBI:49882 name: rhenium atom alt_id: CHEBI:33354 alt_id: CHEBI:49879 def: "A manganese group element atom that has formula Re." [] synonym: "75Re" RELATED [IUPAC:] synonym: "[Re]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Re" RELATED InChI [ChEBI:] synonym: "InChIKey=WUAPFZMCVAUBPE-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Re" RELATED [ChEBI:] synonym: "Re" RELATED FORMULA [ChEBI:] synonym: "renio" RELATED [ChEBI:] synonym: "rhenium" RELATED [ChEBI:] synonym: "Rhenium" RELATED [ChEBI:] synonym: "rhenium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-15-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-15-5 "CAS Registry Number" xref: WebElements:Re "WebElements" is_a: CHEBI:33352 ! manganese group element atom [Term] id: CHEBI:49883 name: tetra-mu3-sulfido-tetrairon alt_id: CHEBI:21139 alt_id: CHEBI:49880 synonym: "4Fe-4S" RELATED [UniProt:] synonym: "[4Fe-4S] cluster" RELATED [IUBMB:] synonym: "[Fe4S4]" RELATED [ChEBI:] synonym: "[Fe4S4] cluster" RELATED [ChEBI:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "IRON/SULFUR CLUSTER" RELATED [PDBeChem:] synonym: "tetra-mu3-sulfido-tetrairon" EXACT IUPAC_NAME [IUPAC:] xref: COMe:MOL000131 "COMe" xref: PDBeChem:FS4 "PDBeChem" xref: PDBeChem:SF4 "PDBeChem" is_a: CHEBI:30408 ! iron-sulfur cluster [Term] id: CHEBI:49900 name: arsenous acid alt_id: CHEBI:22635 alt_id: CHEBI:49899 def: "An arsenic oxoacid that has formula AsH3O3." [] synonym: "[As(OH)3]" RELATED [IUPAC:] synonym: "arsenous acid" EXACT [ChEBI:] synonym: "arsenous acid" EXACT [IUPAC:] synonym: "arsorous acid" RELATED [IUPAC:] synonym: "As(OH)3" RELATED [IUPAC:] synonym: "AsH3O3" RELATED FORMULA [ChEBI:] synonym: "H3AsO3" RELATED [IUPAC:] synonym: "InChI=1/AsH3O3/c2-1(3)4/h2-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=GCPXMJHSNVMWNM-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O[As](O)O" RELATED SMILES [ChEBI:] synonym: "trihydrogen trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIHYDROXYARSENITE(III)" RELATED [PDBeChem:] synonym: "trioxoarsenic acid" EXACT IUPAC_NAME [IUPAC:] xref: ChEBI:c0532 "UM-BBD compID" xref: ChEBI:C06697 "KEGG COMPOUND" xref: ChemIDplus:13464-58-9 "CAS Registry Number" xref: Gmelin:1397624 "Gmelin Registry Number" xref: PDBeChem:TAS "PDBeChem" is_a: CHEBI:33407 ! arsenic oxoacid relationship: is_conjugate_acid_of CHEBI:29242 ! arsenite(1-) [Term] id: CHEBI:49902 name: terbium(3+) alt_id: CHEBI:37087 alt_id: CHEBI:49901 def: "A terbium molecular entity that has formula Tb." [] synonym: "[Tb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=HKCRVXUAKWXBLE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Tb" RELATED FORMULA [ChEBI:] synonym: "Tb(3+)" RELATED [IUPAC:] synonym: "terbium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "terbium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "terbium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "TERBIUM(III) ION" RELATED [PDBeChem:] xref: ChemIDplus:22541-20-4 "CAS Registry Number" xref: PDBeChem:TB "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37284 ! terbium molecular entity [Term] id: CHEBI:499030 name: 6-(4-\{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium alt_id: CHEBI:45339 is_a: CHEBI:46746 ! triazolopyridine is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:46768 ! fluoropyrrolidine relationship: has_functional_parent CHEBI:28179 ! benzamide [Term] id: CHEBI:49907 name: tellane alt_id: CHEBI:30445 alt_id: CHEBI:49906 def: "A tellurium hydride that has formula H2Te." [] synonym: "[H][Te][H]" RELATED SMILES [ChEBI:] synonym: "[TeH2]" RELATED [IUPAC:] synonym: "dihydridotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen tellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "hydrogen tellanide" RELATED [IUPAC:] synonym: "hydrogen telluride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/H2Te/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VTLHPSMQDDEFRU-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "tellane" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7783-09-7 "CAS Registry Number" xref: Gmelin:799 "Gmelin Registry Number" xref: MolBase:1782 "MolBase" xref: NIST Chemistry WebBook:7783-09-7 "CAS Registry Number" is_a: CHEBI:36649 ! tellurium hydride is_a: CHEBI:37176 ! mononuclear parent hydride [Term] id: CHEBI:49916 name: 1,3,5-trichlorobenzene alt_id: CHEBI:167276 alt_id: CHEBI:30955 alt_id: CHEBI:49914 def: "A trichlorobenzene that has formula C6H3Cl3." [] synonym: "1,3,5-Trichlorbenzol" RELATED [ChEBI:] synonym: "1,3,5-TRICHLORO-BENZENE" RELATED [PDBeChem:] synonym: "1,3,5-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKEFYDZQGKAQCN-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "s-trichlorobenzene" RELATED [ChemIDplus:] synonym: "sym-trichlorobenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1635233 "Beilstein Registry Number" xref: ChemIDplus:108-70-3 "CAS Registry Number" xref: Gmelin:601358 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-70-3 "CAS Registry Number" xref: PDBeChem:TCZ "PDBeChem" is_a: CHEBI:27096 ! trichlorobenzene [Term] id: CHEBI:49920 name: thallium(1+) alt_id: CHEBI:30438 alt_id: CHEBI:49919 def: "A monoatomic thallium that has formula Tl." [] synonym: "[Tl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLUSCZLCHQSJRU-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "THALLIUM (I) ION" RELATED [PDBeChem:] synonym: "thallium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Thallium, ion (Tl1+)" RELATED [ChemIDplus:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "Tl(+)" RELATED [IUPAC:] xref: ChemIDplus:22537-56-0 "CAS Registry Number" xref: Gmelin:15215 "Gmelin Registry Number" xref: PDBeChem:TL "PDBeChem" is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:37109 ! monoatomic thallium [Term] id: CHEBI:49928 name: tetracyanonickelate(2-) alt_id: CHEBI:30025 alt_id: CHEBI:49927 def: "A nickel coordination entity that has formula C4N4Ni." [] synonym: "(SP-4-1)-tetrakis(cyano-C)nickelate(2-)" RELATED [ChemIDplus:] synonym: "[Ni(CN)4](2-)" RELATED [IUPAC:] synonym: "C4N4Ni" RELATED FORMULA [ChEBI:] synonym: "InChI=1/4CN.Ni/c4*1-2;/q;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUWOSUXMFKRUSS-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanonickelate" RELATED [ChemIDplus:] synonym: "TETRACYANONICKELATE ION" RELATED [PDBeChem:] xref: ChemIDplus:48042-08-6 "CAS Registry Number" xref: Gmelin:3181 "Gmelin Registry Number" xref: Gmelin:3182 "Gmelin Registry Number" xref: MolBase:93 "MolBase" xref: PDBeChem:TCN "PDBeChem" is_a: CHEBI:35438 ! nickel coordination entity [Term] id: CHEBI:49932 name: 2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate) alt_id: CHEBI:39778 alt_id: CHEBI:49931 is_a: CHEBI:23641 ! deoxyuridine phosphate is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:49936 name: uranium(0) alt_id: CHEBI:32996 alt_id: CHEBI:49935 def: "A monoatomic uranium that has formula U." [] synonym: "[U]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U" RELATED InChI [ChEBI:] synonym: "InChIKey=JFALSRSLKYAFGM-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "U(0)" RELATED [IUPAC:] synonym: "uranium" RELATED [IUPAC:] synonym: "URANIUM ATOM" RELATED [PDBeChem:] synonym: "uranium(0)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:16315 "Gmelin Registry Number" xref: PDBeChem:U1 "PDBeChem" is_a: CHEBI:50558 ! monoatomic uranium [Term] id: CHEBI:499361 name: aprepitant def: "A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors." [] synonym: "3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one" RELATED [ChemIDplus:] synonym: "5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "aprepitant" RELATED INN [KEGG DRUG:] synonym: "C23H21F7N4O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1/f/h31,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATALOFNDEOCMKK-JCWGZGOYDF" RELATED InChIKey [ChEBI:] xref: Beilstein:8096869 "Beilstein Registry Number" xref: ChemIDplus:170729-80-3 "CAS Registry Number" xref: DrugBank:170729-80-3 "CAS Registry Number" xref: DrugBank:DB00673 "DrugBank" xref: KEGG DRUG:170729-80-3 "CAS Registry Number" xref: KEGG DRUG:D02968 "KEGG DRUG" is_a: CHEBI:35727 ! triazoles is_a: CHEBI:38785 ! morpholines is_a: CHEBI:3992 ! cyclic ketone relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:49110 ! peripheral nervous system drug relationship: has_role CHEBI:50919 ! antiemetic relationship: has_role CHEBI:55350 ! neurokinin-1 receptor antagonist relationship: has_role CHEBI:55351 ! substance P receptor antagonist [Term] id: CHEBI:49941 name: VANCOMYCIN synonym: "[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])C([H])([H])[H])[C@]([H])(O[H])c4c([H])c([H])c(Oc5c([H])c3c([H])c(Oc3c([H])c([H])c(c([H])c3Cl)[C@@]2([H])O[H])c5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](C([H])([H])[H])([N+]([H])([H])[H])C2([H])[H])c(Cl)c4[H])C([H])([H])C(=O)N([H])[H])c2c([H])c([H])c(O[H])c(c2[H])-c2c(O[H])c([H])c(O[H])c([H])c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+2/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1/fC66H77Cl2N9O24/h70-77,94H,69H2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYPYJXKWCTUITO-JIUMHQLRDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:24395 ! glycopeptide antibiotic [Term] id: CHEBI:49948 name: vanadium(3+) alt_id: CHEBI:33001 alt_id: CHEBI:49946 def: "A vanadium cation that has formula V." [] synonym: "[V+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=KOKKJWHERHSKEB-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "V(3+)" RELATED [IUPAC:] synonym: "VANADIUM ION" RELATED [PDBeChem:] synonym: "vanadium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(III)" RELATED [ChemIDplus:] synonym: "vanadium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium, ion(3+)" RELATED [ChemIDplus:] xref: ChemIDplus:22541-77-1 "CAS Registry Number" xref: Gmelin:16007 "Gmelin Registry Number" xref: PDBeChem:V "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:35172 ! vanadium cation [Term] id: CHEBI:49955 name: tungsten(6+) alt_id: CHEBI:30515 alt_id: CHEBI:49954 def: "A monoatomic hexacation that has formula W." [] synonym: "[W+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W/q+6" RELATED InChI [ChEBI:] synonym: "InChIKey=FZFRVZDLZISPFJ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "TUNGSTEN ION" RELATED [PDBeChem:] synonym: "tungsten(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tungsten, ion (W6+)" RELATED [ChemIDplus:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "W(6+)" RELATED [IUPAC:] xref: ChemIDplus:22541-27-1 "CAS Registry Number" xref: Gmelin:8443 "Gmelin Registry Number" xref: PDBeChem:W "PDBeChem" is_a: CHEBI:33423 ! monoatomic hexacation [Term] id: CHEBI:49956 name: xenon(0) def: "A monoatomic xenon that has formula Xe." [] synonym: "[Xe]" RELATED [MolBase:] synonym: "[Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Xe" RELATED InChI [ChEBI:] synonym: "InChIKey=FHNFHKCVQCLJFQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Xe" RELATED FORMULA [ChEBI:] synonym: "XENON" RELATED [PDBeChem:] synonym: "xenon atom" RELATED [NIST Chemistry WebBook:] synonym: "xenon(0)" EXACT IUPAC_NAME [IUPAC:] xref: MolBase:926 "MolBase" xref: NIST Chemistry WebBook:7440-63-3 "CAS Registry Number" xref: PDBeChem:XE "PDBeChem" is_a: CHEBI:49985 ! monoatomic xenon [Term] id: CHEBI:49957 name: xenon atom alt_id: CHEBI:32305 def: "A noble gas atom that has formula Xe." [] synonym: "54Xe" RELATED [IUPAC:] synonym: "[Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Xe" RELATED InChI [ChEBI:] synonym: "InChIKey=FHNFHKCVQCLJFQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Xe" RELATED [IUPAC:] synonym: "Xe" RELATED FORMULA [KEGG COMPOUND:] synonym: "xenon" RELATED [ChEBI:] synonym: "xenon" EXACT IUPAC_NAME [IUPAC:] synonym: "Xenon" RELATED [ChEBI:] synonym: "Xenon" RELATED [KEGG COMPOUND:] xref: ChemIDplus:7440-63-3 "CAS Registry Number" xref: Gmelin:16318 "Gmelin Registry Number" xref: KEGG COMPOUND:7440-63-3 "CAS Registry Number" xref: KEGG COMPOUND:C13373 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7440-63-3 "CAS Registry Number" xref: WebElements:Xe "WebElements" is_a: CHEBI:33309 ! noble gas atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:49960 name: vandetanib alt_id: CHEBI:133576 alt_id: CHEBI:38942 alt_id: CHEBI:49959 def: "An aromatic ether that has formula C22H24BrFN4O2." [] synonym: "4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE" RELATED [PDBeChem:] synonym: "C22H24BrFN4O2" RELATED FORMULA [ChemIDplus:] synonym: "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=UHTHHESEBZOYNR-LELJVTLKCV" RELATED InChIKey [ChEBI:] synonym: "N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "vande-tanib" RELATED [ChEBI:] synonym: "Zactima" RELATED [ChemIDplus:] synonym: "ZD6474" RELATED [ChEBI:] xref: ChemIDplus:443913-73-3 "CAS Registry Number" xref: PDBeChem:ZD6 "PDBeChem" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38530 ! quinazolines relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:49962 name: yttrium(3+) alt_id: CHEBI:33332 alt_id: CHEBI:49961 def: "A yttrium molecular entity that has formula Y." [] synonym: "[Y+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Y/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=GRTBAGCGDOYUBE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "Y(3+)" RELATED [IUPAC:] synonym: "YTTRIUM (III) ION" RELATED [PDBeChem:] synonym: "yttrium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(III) cation" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:22537-40-2 "CAS Registry Number" xref: Gmelin:16013 "Gmelin Registry Number" xref: PDBeChem:YT3 "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37203 ! yttrium molecular entity [Term] id: CHEBI:49976 name: zinc dichloride def: "A compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions." [] synonym: "[Cl-].[Cl-].[Zn++]" RELATED SMILES [ChEBI:] synonym: "butter of zinc" RELATED [ChemIDplus:] synonym: "chlorure de zinc" RELATED [ChemIDplus:] synonym: "Cl2Zn" RELATED FORMULA [ChEBI:] synonym: "dichlorozinc" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/2ClH.Zn/h2*1H;/q;;+2/p-2/f2Cl.Zn/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JIAARYAFYJHUJI-ATOKYBHQCC" RELATED InChIKey [ChEBI:] synonym: "zinc chloride" RELATED [ChemIDplus:] synonym: "zinc chloride, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "zinc dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Zinkchlorid" RELATED [ChemIDplus:] synonym: "ZnCl2" RELATED [IUPAC:] xref: ChemIDplus:7646-85-7 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" xref: Gmelin:430396 "Gmelin Registry Number" xref: KEGG DRUG:D02058 "KEGG DRUG" xref: MolBase:1125 "MolBase" xref: NIST Chemistry WebBook:7646-85-7 "CAS Registry Number" is_a: CHEBI:27364 ! zinc molecular entity is_a: CHEBI:36093 ! inorganic chloride salt [Term] id: CHEBI:49978 name: yttrium(2+) alt_id: CHEBI:33334 alt_id: CHEBI:49977 def: "A monoatomic dication that has formula Y." [] synonym: "[Y++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Y/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAJPZYFHSCFBCI-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "Y(2+)" RELATED [ChEBI:] synonym: "YTTRIUM ION" RELATED [PDBeChem:] synonym: "yttrium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(II) cation" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:369730 "Gmelin Registry Number" xref: PDBeChem:Y1 "PDBeChem" is_a: CHEBI:30412 ! monoatomic dication [Term] id: CHEBI:49980 name: ytterbium(3+) alt_id: CHEBI:33383 alt_id: CHEBI:49979 def: "A ytterbium molecular entity that has formula Yb." [] synonym: "[Yb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Yb/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=AWSFICBXMUKWSK-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Yb" RELATED FORMULA [ChEBI:] synonym: "Yb(3+)" RELATED [IUPAC:] synonym: "YTTERBIUM (III) ION" RELATED [PDBeChem:] synonym: "ytterbium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium, ion(3+)" RELATED [ChemIDplus:] xref: ChemIDplus:18923-27-8 "CAS Registry Number" xref: Gmelin:16014 "Gmelin Registry Number" xref: PDBeChem:YB "PDBeChem" is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:37300 ! ytterbium molecular entity [Term] id: CHEBI:49983 name: 3-aminoalaninate def: "An alpha-amino-acid anion that has formula C3H7N2O2." [] synonym: "2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminoalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/fC3H7N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-BCOFQRFICD" RELATED InChIKey [ChEBI:] synonym: "NCC(N)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:32439 ! alaninate relationship: is_conjugate_base_of CHEBI:18383 ! 3-aminoalanine [Term] id: CHEBI:49984 name: elemental xenon is_a: CHEBI:36910 ! xenon molecular entity [Term] id: CHEBI:49985 name: monoatomic xenon synonym: "Xe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:49984 ! elemental xenon [Term] id: CHEBI:49986 name: elemental krypton is_a: CHEBI:36909 ! krypton molecular entity [Term] id: CHEBI:49987 name: monoatomic krypton synonym: "Kr" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:49986 ! elemental krypton [Term] id: CHEBI:49988 name: krypton(.1+) def: "A monoatomic krypton that has formula Kr." [] synonym: "[Kr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Kr/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRBLVWQHDVTIJD-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "Kr(.+)" RELATED [IUPAC:] synonym: "krypton cation" RELATED [NIST Chemistry WebBook:] synonym: "krypton(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:16915-28-9 "CAS Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:49987 ! monoatomic krypton [Term] id: CHEBI:49989 name: xenon(.1+) def: "A monoatomic xenon that has formula Xe." [] synonym: "[Xe+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Xe/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBOIVMQJBOLCJX-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Xe" RELATED FORMULA [ChEBI:] synonym: "Xe(.+)" RELATED [IUPAC:] synonym: "xenon cation" RELATED [NIST Chemistry WebBook:] synonym: "xenon(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:24203-25-6 "CAS Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:49985 ! monoatomic xenon [Term] id: CHEBI:4999 name: fenchone def: "A fenchane monoterpenoid that has formula C10H16O." [] synonym: "1,3,3-trimethyl-2-norbornanone" RELATED [ChemIDplus:] synonym: "1,3,3-trimethyl-2-norcamphanone" RELATED [ChemIDplus:] synonym: "1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC(C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenchone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LHXDLQBQYFFVNW-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1195-79-5 "CAS Registry Number" xref: KEGG COMPOUND:1195-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C09859 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102120016 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1195-79-5 "CAS Registry Number" is_a: CHEBI:36739 ! fenchane monoterpenoid [Term] id: CHEBI:49990 name: monoatomic argon synonym: "Ar" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:49991 ! elemental argon [Term] id: CHEBI:499903 name: 2-amino-6-methylpyrimidin-4(3H)-one is_a: CHEBI:38337 ! pyrimidone relationship: is_tautomer_of CHEBI:58959 ! 2-amino-4-hydroxy-6-methylpyrimidine [Term] id: CHEBI:49991 name: elemental argon is_a: CHEBI:36908 ! argon molecular entity [Term] id: CHEBI:49992 name: argon(.1+) def: "A monoatomic argon that has formula Ar." [] synonym: "[Ar+]" RELATED SMILES [ChEBI:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "Ar(.+)" RELATED [IUPAC:] synonym: "argon cation" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Ar/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJVBHCCEUWWHMI-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14791-69-6 "CAS Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:49990 ! monoatomic argon [Term] id: CHEBI:49993 name: neon(0) def: "A monoatomic neon that has formula Ne." [] synonym: "[Ne]" RELATED [MolBase:] synonym: "[Ne]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ne" RELATED InChI [ChEBI:] synonym: "InChIKey=GKAOGPIIYCISHV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "neon(0)" EXACT IUPAC_NAME [IUPAC:] xref: MolBase:923 "MolBase" xref: NIST Chemistry WebBook:7440-01-9 "CAS Registry Number" is_a: CHEBI:49994 ! monoatomic neon [Term] id: CHEBI:49994 name: monoatomic neon synonym: "Ne" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 ! monoatomic entity is_a: CHEBI:49995 ! elemental neon [Term] id: CHEBI:49995 name: elemental neon is_a: CHEBI:36907 ! neon molecular entity [Term] id: CHEBI:49996 name: neon(.1+) def: "A monoatomic neon that has formula Ne." [] synonym: "[Ne+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ne/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LANGVOCUTJKVFC-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "Ne(.+)" RELATED [IUPAC:] synonym: "neon cation" RELATED [NIST Chemistry WebBook:] synonym: "neon(.1+)" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:14782-23-1 "CAS Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:49994 ! monoatomic neon [Term] id: CHEBI:49997 name: radon(0) synonym: "[Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn" RELATED InChI [ChEBI:] synonym: "InChIKey=SYUHGPGVQRZVTB-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:49999 ! monoatomic radon [Term] id: CHEBI:49998 name: radon(.1+) def: "A monoatomic radon that has formula Rn." [] synonym: "[Rn+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJFSYGYNJBXNPV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "radon cation" RELATED [NIST Chemistry WebBook:] synonym: "radon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "Rn(.+)" RELATED [IUPAC:] xref: NIST Chemistry WebBook:22541-65-7 "CAS Registry Number" is_a: CHEBI:36879 ! inorganic radical cation is_a: CHEBI:49999 ! monoatomic radon [Term] id: CHEBI:49999 name: monoatomic radon is_a: CHEBI:33238 ! monoatomic entity [Term] id: CHEBI:50000 name: tetraxenonogold(2+) def: "A xenon molecular entity that has formula AuXe4." [] synonym: "[AuXe4](2+)" RELATED [IUPAC:] synonym: "[Xe][Au++]([Xe])([Xe])[Xe]" RELATED SMILES [ChEBI:] synonym: "AuXe4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.4Xe/q+2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FIAFJDZYGVZLAJ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "tetraxenonidogold(2+)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1524944 "Gmelin Registry Number" xref: Gmelin:1818633 "Gmelin Registry Number" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:36910 ! xenon molecular entity [Term] id: CHEBI:50001 name: tetraxenonogold bis(undecafluorodiantimonate) def: "A xenon molecular entity that has formula AuF22Sb4Xe4." [] synonym: "[AuXe4](Sb2F11)2" RELATED [IUPAC:] synonym: "[Xe][Au++]([Xe])([Xe])[Xe].F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "AuF22Sb4Xe4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.20FH.2F.4Sb.4Xe/h;20*1H;;;;;;;;;;/q+2;;;;;;;;;;;;;;;;;;;;;2*+1;4*+4;;;;/p-20/fAu.22F.4Sb.4Xe/h;20*1h;;;;;;;;;;/qm;20*-1;6m;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVYVZYPXPBDALA-NKNYFQMHCX" RELATED InChIKey [ChEBI:] synonym: "tetraxenonidogold(2+) bis[mu-fluorido-bis(pentafluoridoantimonate)]" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1820063 "Gmelin Registry Number" xref: Gmelin:1820159 "Gmelin Registry Number" is_a: CHEBI:36910 ! xenon molecular entity relationship: has_part CHEBI:50000 ! tetraxenonogold(2+) relationship: has_part CHEBI:50002 ! undecafluorodiantimonate(1-) [Term] id: CHEBI:50002 name: undecafluorodiantimonate(1-) def: "An antimony coordination entity that has formula F11Sb2." [] synonym: "[(SbF5)2(mu-F)](-)" RELATED [IUPAC:] synonym: "[F5Sb-F-SbF5](-)" RELATED [ChEBI:] synonym: "[Sb2F11](-)" RELATED [IUPAC:] synonym: "F11Sb2" RELATED FORMULA [ChEBI:] synonym: "F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/10FH.F.2Sb/h10*1H;;;/q;;;;;;;;;;+1;2*+4/p-10/f11F.2Sb/h10*1h;;;/q10*-1;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=JRDMQOXNRIWIBJ-YSUJFFNVCO" RELATED InChIKey [ChEBI:] synonym: "mu-fluorido-bis(pentafluoridoantimonate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "undecafluorodiantimonate(V)" RELATED [ChEBI:] xref: Gmelin:306428 "Gmelin Registry Number" is_a: CHEBI:50007 ! antimony coordination entity [Term] id: CHEBI:50003 name: amineptine hydrochloride def: "A hydrochloride that has formula C22H28ClNO2." [] synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid hydrochloride" RELATED [IUPAC:] synonym: "[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C22H28ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H/fC22H28NO2.Cl/h23-24H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDPUXONTAVMIKZ-GMAWXWEJCP" RELATED InChIKey [ChEBI:] synonym: "Maneon" RELATED BRAND_NAME [DrugBank:] synonym: "N-(6-carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Survector" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:5682493 "Beilstein Registry Number" xref: ChemIDplus:30272-08-3 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:32499 ! amineptine [Term] id: CHEBI:50004 name: cis-stilbene oxide def: "A stilbene oxide that has formula C14H12O." [] synonym: "(2R,3S)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-alpha,alpha'-epoxybibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCJQKUWGAZPFX-OKILXGFUBL" RELATED InChIKey [ChEBI:] synonym: "O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:82737 "Beilstein Registry Number" xref: ChemIDplus:1689-71-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1689-71-0 "CAS Registry Number" is_a: CHEBI:50006 ! stilbene oxide [Term] id: CHEBI:50005 name: trans-stilbene oxide synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-Diphenylethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "trans-2,3-Diphenyloxirane" RELATED [ChemIDplus:] synonym: "trans-alpha,alpha'-epoxybibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "trans-Stilbene epoxide" RELATED [ChemIDplus:] synonym: "TSO" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1439-07-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1439-07-2 "CAS Registry Number" is_a: CHEBI:50006 ! stilbene oxide [Term] id: CHEBI:50006 name: stilbene oxide def: "An epoxide that has formula C14H12O." [] synonym: "2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCJQKUWGAZPFX-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O1C(C1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:136650 "Beilstein Registry Number" xref: ChemIDplus:17619-97-5 "CAS Registry Number" xref: NIST Chemistry WebBook:17619-97-5 "CAS Registry Number" is_a: CHEBI:32955 ! epoxide [Term] id: CHEBI:50007 name: antimony coordination entity synonym: "antimony coordination compounds" RELATED [ChEBI:] synonym: "antimony coordination entities" RELATED [ChEBI:] synonym: "antimony coordination entity" EXACT [ChEBI:] is_a: CHEBI:36919 ! antimony molecular entity [Term] id: CHEBI:50008 name: R-trans-stilbene oxide def: "A trans-stilbene oxide that has formula C14H12O." [] synonym: "(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-stilbene oxide" RELATED [ChEBI:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCJQKUWGAZPFX-ZIAGYGMSBF" RELATED InChIKey [ChEBI:] synonym: "O1[C@@H]([C@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:82738 "Beilstein Registry Number" xref: ChemIDplus:25144-18-7 "CAS Registry Number" is_a: CHEBI:50005 ! trans-stilbene oxide relationship: is_enantiomer_of CHEBI:50009 ! S-trans-stilbene oxide [Term] id: CHEBI:50009 name: S-trans-stilbene oxide def: "A trans-stilbene oxide that has formula C14H12O." [] synonym: "(S,S)-stilbene oxide" RELATED [ChEBI:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARCJQKUWGAZPFX-KBPBESRZBD" RELATED InChIKey [ChEBI:] synonym: "O1[C@H]([C@@H]1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:82739 "Beilstein Registry Number" is_a: CHEBI:50005 ! trans-stilbene oxide relationship: is_enantiomer_of CHEBI:50008 ! R-trans-stilbene oxide [Term] id: CHEBI:5001 name: fenofibrate alt_id: CHEBI:128331 alt_id: CHEBI:515235 def: "A chlorobenzophenone that has formula C20H21ClO4." [] synonym: "2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "C20H21ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "Fenofibrate" EXACT [KEGG COMPOUND:] synonym: "Finofibrate" RELATED [DrugBank:] synonym: "FNF" RELATED [DrugBank:] synonym: "InChI=1/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YMTINGFKWWXKFG-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate" RELATED [ChemIDplus:] synonym: "Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate" RELATED [ChemIDplus:] synonym: "Lipantil (TN)" RELATED [KEGG DRUG:] synonym: "Procetofen" RELATED [ChemIDplus:] synonym: "propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tricor (TN)" RELATED [KEGG DRUG:] xref: ChemIDplus:49562-28-9 "CAS Registry Number" xref: DrugBank:DB01039 "DrugBank" xref: KEGG COMPOUND:49562-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C07586 "KEGG COMPOUND" xref: KEGG DRUG:D00565 "KEGG DRUG" xref: Patent:DE2250327 "Patent" xref: Patent:US4058552 "Patent" is_a: CHEBI:23135 ! chlorobenzophenone is_a: CHEBI:36243 ! propanoate ester relationship: has_functional_parent CHEBI:41308 ! benzophenone relationship: has_role CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:50010 name: 4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid synonym: "2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid" RELATED [ChemIDplus:] synonym: "4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonic acid" RELATED [ChemIDplus:] synonym: "4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid" RELATED [ChemIDplus:] synonym: "[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C.I. Fluorescent brightening agent 28" RELATED [ChemIDplus:] synonym: "C40H44N12O10S2" RELATED FORMULA [ChEBI:] synonym: "Calcofluor M2R" RELATED [ChemIDplus:] synonym: "Calcofluor White M2R" RELATED [ChemIDplus:] synonym: "InChI=1/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/f/h41-44,57,60H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGYZEMWVAWWOB-YJHRQFJECS" RELATED InChIKey [ChEBI:] xref: Beilstein:604239 "Beilstein Registry Number" xref: ChemIDplus:4404-43-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:26775 ! stilbene relationship: is_conjugate_acid_of CHEBI:50012 ! 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate [Term] id: CHEBI:50011 name: Calcofluor White def: "An organic sodium salt that has formula C40H42N12Na2O10S2." [] synonym: "4,4'-bis((2-anilino-4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-6-yl)amino)stilbene-2,2'-disulfonic acid, disodium salt" RELATED [ChemIDplus:] synonym: "4,4'-bis((4-anilino-6-bis(2-hydroxyethyl)amino-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid, disodium salt" RELATED [ChemIDplus:] synonym: "[Na+].[Na+].[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C.I. 40622" RELATED [ChEBI:] synonym: "C.I. Fluorescent Brightening Agent 28, disodium salt" RELATED [ChemIDplus:] synonym: "C40H42N12Na2O10S2" RELATED FORMULA [ChEBI:] synonym: "Calcofluor White LRP" RELATED [ChemIDplus:] synonym: "Calcofluor White M 2R" RELATED [ChemIDplus:] synonym: "Calcofluor White ST" RELATED [ChemIDplus:] synonym: "Cellufluor" RELATED [ChemIDplus:] synonym: "disodium 2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 4,4'-bis(6-anilino-(4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate" RELATED [ChemIDplus:] synonym: "Fluorescent Brightener 28" RELATED [ChemIDplus:] synonym: "InChI=1/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/fC40H42N12O10S2.2Na/h41-44H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=YJHDFAAFYNRKQE-HVZUKFBDCM" RELATED InChIKey [ChEBI:] xref: Beilstein:8385272 "Beilstein Registry Number" xref: ChemIDplus:4193-55-9 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:50012 ! 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate [Term] id: CHEBI:50012 name: 4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate def: "An arenesulfonate that has formula C40H42N12O10S2." [] synonym: "2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C40H42N12O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/fC40H42N12O10S2/h41-44H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGYZEMWVAWWOB-BAVFWKFHCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:22713 ! arenesulfonate relationship: has_parent_hydride CHEBI:26775 ! stilbene relationship: is_conjugate_base_of CHEBI:50010 ! 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid [Term] id: CHEBI:50013 name: hydrobenzoin alt_id: CHEBI:421043 def: "An ethanediol that has formula C14H14O2." [] synonym: "1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPDTPWNFBQHEB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "OC(C(O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2050813 "Beilstein Registry Number" xref: ChemIDplus:492-70-6 "CAS Registry Number" is_a: CHEBI:23976 ! ethanediol [Term] id: CHEBI:50014 name: (R,R)-hydrobenzoin def: "A hydrobenzoin that has formula C14H14O2." [] synonym: "(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "(+)-hydrobenzoin" RELATED [ChEBI:] synonym: "(1R,2R)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-(+)-hydrobenzoin" RELATED [ChEBI:] synonym: "C14H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPDTPWNFBQHEB-ZIAGYGMSBN" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]([C@H](O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2050815 "Beilstein Registry Number" xref: KEGG COMPOUND:C16015 "KEGG COMPOUND" is_a: CHEBI:50013 ! hydrobenzoin [Term] id: CHEBI:50015 name: meso-hydrobenzoin def: "A hydrobenzoin that has formula C14H14O2." [] synonym: "(1R,2S)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+" RELATED InChI [ChEBI:] synonym: "InChIKey=IHPDTPWNFBQHEB-OKILXGFUBT" RELATED InChIKey [ChEBI:] synonym: "meso-1,2-Diphenyl-1,2-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "meso-1,2-Diphenylethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "meso-Stilbene glycol" RELATED [NIST Chemistry WebBook:] synonym: "O[C@@H]([C@@H](O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:2050814 "Beilstein Registry Number" xref: ChemIDplus:579-43-1 "CAS Registry Number" xref: NIST Chemistry WebBook:579-43-1 "CAS Registry Number" is_a: CHEBI:50013 ! hydrobenzoin [Term] id: CHEBI:50016 name: S-\{2-[4-(dihydroxyarsino)phenylamino]-2-oxoethyl}-glutathione def: "A glutathione derivative that has formula C18H25AsN4O9S." [] synonym: "4-(N-(S-glutathionylacetyl)amino)phenylarsenoxide" RELATED [ChEBI:] synonym: "C18H25AsN4O9S" RELATED FORMULA [ChEBI:] synonym: "GSAO" RELATED [ChEBI:] synonym: "InChI=1/C18H25AsN4O9S/c20-12(18(29)30)5-6-14(24)23-13(17(28)21-7-16(26)27)8-33-9-15(25)22-11-3-1-10(2-4-11)19(31)32/h1-4,12-13,31-32H,5-9,20H2,(H,21,28)(H,22,25)(H,23,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1/f/h21-23,26,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADJQAKCDADMLPP-FVTNVQDIDT" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-(2-{[4-(dihydroxyarsino)phenyl]amino}-2-oxoethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24337 ! glutathione derivative relationship: has_functional_parent CHEBI:50022 ! p-aminophenylarsonous acid [Term] id: CHEBI:50017 name: arsonous acids is_a: CHEBI:33407 ! arsenic oxoacid [Term] id: CHEBI:50018 name: glycosyloxyflavone synonym: "glycosyloxyflavone" EXACT [ChEBI:] synonym: "glycosyloxyflavones" RELATED [ChEBI:] is_a: CHEBI:24043 ! flavones is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:50019 name: phenylarsonous acid def: "An arsonous acid that has formula C6H7AsO2." [] synonym: "benzenearsonous acid" RELATED [ChemIDplus:] synonym: "C6H7AsO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWAJOULDYUXQAN-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O[As](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylarsonous acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2828403 "Beilstein Registry Number" xref: ChemIDplus:25400-22-0 "CAS Registry Number" xref: Gmelin:406345 "Gmelin Registry Number" is_a: CHEBI:50017 ! arsonous acids [Term] id: CHEBI:5002 name: fenoldopam alt_id: CHEBI:119278 def: "A benzazepine that has formula C16H16ClNO3." [] synonym: "6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16ClNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "fenoldopam" RELATED INN [ChemIDplus:] synonym: "fenoldopam" RELATED INN [ChEBI:] synonym: "fenoldopamum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=TVURRHSHRRELCG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:67227-56-9 "CAS Registry Number" xref: DrugBank:DB00800 "DrugBank" xref: KEGG COMPOUND:C07693 "KEGG COMPOUND" xref: Patent:DE2751258 "Patent" xref: Patent:US4197297 "Patent" is_a: CHEBI:35676 ! benzazepine relationship: has_role CHEBI:35569 ! alpha-adrenergic agonist relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:50020 name: aminophenylarsonous acid synonym: "(aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:50019 ! phenylarsonous acid [Term] id: CHEBI:50021 name: anthemis glycoside def: "Glycosides occurring within the genus Anthemis L., the second largest genus in Compositae." [] synonym: "anthemis glycoside" EXACT [ChEBI:] synonym: "anthemis glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:50022 name: p-aminophenylarsonous acid def: "An aminophenylarsonous acid that has formula C6H8AsNO2." [] synonym: "(4-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8AsNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGDHRYHBCTUEPP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)O" RELATED SMILES [ChEBI:] xref: Beilstein:6093659 "Beilstein Registry Number" xref: Gmelin:406439 "Gmelin Registry Number" is_a: CHEBI:50020 ! aminophenylarsonous acid [Term] id: CHEBI:50023 name: m-aminophenylarsonous acid def: "An aminophenylarsonous acid that has formula C6H8AsNO2." [] synonym: "(3-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8AsNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KACQPIDTGIOEQD-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Nc1cccc(c1)[As](O)O" RELATED SMILES [ChEBI:] xref: Beilstein:2829711 "Beilstein Registry Number" is_a: CHEBI:50020 ! aminophenylarsonous acid [Term] id: CHEBI:50024 name: o-aminophenylarsonous acid def: "An aminophenylarsonous acid that has formula C6H8AsNO2." [] synonym: "(2-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8AsNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AMGJLIVTYDAZGV-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Nc1ccccc1[As](O)O" RELATED SMILES [ChEBI:] xref: Beilstein:3088863 "Beilstein Registry Number" is_a: CHEBI:50020 ! aminophenylarsonous acid [Term] id: CHEBI:50025 name: beta-pinene alt_id: CHEBI:10438 alt_id: CHEBI:22853 alt_id: CHEBI:545051 alt_id: CHEBI:546331 alt_id: CHEBI:565165 def: "A pinene that has formula C10H16." [] synonym: "2(10)-pinene" RELATED [ChemIDplus:] synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WTARULDDTDQWMU-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "nopinene" RELATED [NIST Chemistry WebBook:] synonym: "pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudopinene" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:127-91-3 "CAS Registry Number" xref: KEGG COMPOUND:127-91-3 "CAS Registry Number" xref: KEGG COMPOUND:C09882 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020064 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102120018 "LIPID MAPS instance" xref: NIST Chemistry WebBook:127-91-3 "CAS Registry Number" is_a: CHEBI:17187 ! pinene [Term] id: CHEBI:50026 name: (+)-beta-pinene def: "A beta-pinene that has formula C10H16." [] synonym: "(1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CCC(=C)[C@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTARULDDTDQWMU-RKDXNWHRBD" RELATED InChIKey [ChEBI:] is_a: CHEBI:50025 ! beta-pinene relationship: is_enantiomer_of CHEBI:28359 ! (-)-beta-pinene [Term] id: CHEBI:50027 name: sabinene alt_id: CHEBI:546330 def: "A thujene that has formula C10H16." [] synonym: "1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "4(10)-thujene" RELATED [NIST Chemistry WebBook:] synonym: "4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CCC(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDVASEGYNIMXJL-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Sabinen" RELATED [ChemIDplus:] synonym: "thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2038283 "Beilstein Registry Number" xref: ChemIDplus:3387-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3387-41-5 "CAS Registry Number" is_a: CHEBI:50030 ! thujene [Term] id: CHEBI:50028 name: (-)-sabinene def: "A sabinene that has formula C10H16." [] synonym: "(1S,5S)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@]1(CCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDVASEGYNIMXJL-UWVGGRQHBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2498108 "Beilstein Registry Number" is_a: CHEBI:50027 ! sabinene relationship: is_enantiomer_of CHEBI:50029 ! (+)-sabinene [Term] id: CHEBI:50029 name: (+)-sabinene def: "A sabinene that has formula C10H16." [] synonym: "(1R,5R)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]1(CCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDVASEGYNIMXJL-NXEZZACHBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2038285 "Beilstein Registry Number" is_a: CHEBI:50027 ! sabinene relationship: is_enantiomer_of CHEBI:50028 ! (-)-sabinene [Term] id: CHEBI:50030 name: thujene is_a: CHEBI:35187 ! monoterpene relationship: has_parent_hydride CHEBI:35709 ! thujane [Term] id: CHEBI:50031 name: alpha-thujene def: "A thujene that has formula C10H16." [] synonym: "2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-thuiene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Thujen" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CC=C(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAZVFVOEIRWHN-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "origanene" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:2867-05-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2867-05-2 "CAS Registry Number" is_a: CHEBI:50030 ! thujene [Term] id: CHEBI:50032 name: (+)-alpha-thujene def: "An alpha-thujene that has formula C10H16." [] synonym: "(1S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [IUPAC:] synonym: "[H][C@@]12C[C@@]1(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAZVFVOEIRWHN-UWVGGRQHBW" RELATED InChIKey [ChEBI:] is_a: CHEBI:50031 ! alpha-thujene relationship: is_enantiomer_of CHEBI:50033 ! (-)-alpha-thujene [Term] id: CHEBI:50033 name: (-)-alpha-thujene def: "An alpha-thujene that has formula C10H16." [] synonym: "(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [IUPAC:] synonym: "[H][C@]12C[C@]1(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KQAZVFVOEIRWHN-NXEZZACHBO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3917-48-4 "CAS Registry Number" is_a: CHEBI:50031 ! alpha-thujene relationship: is_enantiomer_of CHEBI:50032 ! (+)-alpha-thujene [Term] id: CHEBI:50034 name: phellandrene synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "Phellandren" RELATED [ChEBI:] is_a: CHEBI:50073 ! p-menthadiene [Term] id: CHEBI:50035 name: alpha-phellandrene def: "One of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic)." [] synonym: "1-isopropyl-4-methyl-2,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-isopropyl-1,5-cyclohexadiene" RELATED [ChemIDplus:] synonym: "2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "4-isopropyl-1-methyl-1,5-cyclohexadiene" RELATED [ChemIDplus:] synonym: "5-isopropyl-2-methyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-fellandrene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Phellandren" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CC=C(C)C=C1" RELATED SMILES [ChEBI:] synonym: "dihydro-p-cymene" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OGLDWXZKYODSOB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "menthadiene" RELATED [ChemIDplus:] synonym: "p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1280394 "Beilstein Registry Number" xref: ChemIDplus:99-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:99-83-2 "CAS Registry Number" is_a: CHEBI:50034 ! phellandrene [Term] id: CHEBI:50036 name: (6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan synonym: "(6aS,11aS)-4-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "4-Dimethylallylglycinol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21" RELATED SMILES [ChEBI:] synonym: "C20H20O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLHMQOCIFRDSNU-VQTJNVASBG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15510 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15649 ! (6aS,11aS)-3,6a,9-trihydroxypterocarpan [Term] id: CHEBI:50037 name: N-benzoylanthranilic acid alt_id: CHEBI:431973 synonym: "2'-carboxybenzanilide" RELATED [ChEBI:] synonym: "2-(Benzoylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "2-benzamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11NO3" RELATED FORMULA [ChEBI:] synonym: "dianthramid B" RELATED [ChEBI:] synonym: "InChI=1/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXVLIIDDWFGYCV-KJQBJTEXCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccccc1NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: ChemIDplus:579-93-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:17331 ! N-benzoylanthranilate [Term] id: CHEBI:50038 name: deoxyhypusine synonym: "C10H23N3O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGPFBXMCOQNMJO-FKOBDKTLDC" RELATED InChIKey [ChEBI:] synonym: "N(6)-(4-aminobutyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(4-Aminobutyl)lysine" RELATED [ChemIDplus:] synonym: "NCCCCNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:82543-85-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:21858 ! hypusine [Term] id: CHEBI:50039 name: deoxyhypusinyl group synonym: "(2S)-2-amino-6-[(4-aminobutyl)amino]hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H22N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: has_functional_parent CHEBI:32553 ! L-lysyl group relationship: is_substituent_group_from CHEBI:50038 ! deoxyhypusine [Term] id: CHEBI:50040 name: thujone def: "A thujane monoterpenoid that has formula C10H16O." [] synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CC1C(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "thujan-3-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1860055 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1125-12-8 "CAS Registry Number" is_a: CHEBI:50041 ! thujane monoterpenoid [Term] id: CHEBI:50041 name: thujane monoterpenoid is_a: CHEBI:25409 ! monoterpenoid relationship: has_parent_hydride CHEBI:35709 ! thujane [Term] id: CHEBI:50042 name: alpha-thujone synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "rel-(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,4S,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3934892 "Beilstein Registry Number" is_a: CHEBI:50040 ! thujone [Term] id: CHEBI:50043 name: (+)-alpha-thujone def: "An alpha-thujone that has formula C10H16O." [] synonym: "(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-OYNCUSHFBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2500356 "Beilstein Registry Number" is_a: CHEBI:50042 ! alpha-thujone relationship: is_enantiomer_of CHEBI:9577 ! (-)-alpha-thujone [Term] id: CHEBI:50044 name: beta-thujone synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "rel-(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6475565 "Beilstein Registry Number" is_a: CHEBI:50040 ! thujone [Term] id: CHEBI:50045 name: (+)-beta-thujone def: "A beta-thujone that has formula C10H16O." [] synonym: "(+)-3-thujone" RELATED [ChemIDplus:] synonym: "(+)-isothujone" RELATED [ChemIDplus:] synonym: "(1S,4S,5R)-(+)-3-thujanone" RELATED [ChemIDplus:] synonym: "(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12C[C@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "beta-thujone" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "d-beta-thujone" RELATED [NIST Chemistry WebBook:] synonym: "d-isothujone" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-XKSSXDPKBW" RELATED InChIKey [ChEBI:] synonym: "trans-thujone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2041871 "Beilstein Registry Number" xref: ChemIDplus:471-15-8 "CAS Registry Number" xref: NIST Chemistry WebBook:471-15-8 "CAS Registry Number" is_a: CHEBI:50044 ! beta-thujone relationship: is_enantiomer_of CHEBI:50046 ! (-)-beta-thujone [Term] id: CHEBI:50046 name: (-)-beta-thujone def: "A beta-thujone that has formula C10H16O." [] synonym: "(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-KHQFGBGNBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2500357 "Beilstein Registry Number" is_a: CHEBI:50044 ! beta-thujone relationship: is_enantiomer_of CHEBI:50045 ! (+)-beta-thujone [Term] id: CHEBI:50047 name: organic amino compound def: "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by organyl groups." [] synonym: "organic amino compounds" RELATED [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:50860 ! organic molecular entity relationship: has_parent_hydride CHEBI:16134 ! ammonia [Term] id: CHEBI:50048 name: phenylethylamine synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "phenylethanamine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32877 ! primary amine [Term] id: CHEBI:50049 name: D-cystyl group synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] synonym: "D-cystyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23514 ! cystyl group relationship: is_enantiomer_of CHEBI:50057 ! L-cystyl group relationship: is_substituent_group_from CHEBI:35494 ! D-cystine [Term] id: CHEBI:50050 name: cystinyl group synonym: "2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-[(2-amino-2-carboxyethyl)dithio]propanoyl" RELATED [ChEBI:] synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:17376 ! cystine [Term] id: CHEBI:50051 name: cystine residue synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:17376 ! cystine [Term] id: CHEBI:50052 name: imidazolyl group synonym: "1H-imidazolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51745 ! heterocyclopentadienyl group relationship: is_substituent_group_from CHEBI:16069 ! 1H-imidazole [Term] id: CHEBI:50053 name: imidazol-1-yl group synonym: "1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "N-imidazole group" RELATED [ChEBI:] synonym: "N-imidazolyl group" RELATED [ChEBI:] is_a: CHEBI:50052 ! imidazolyl group [Term] id: CHEBI:50054 name: imidazol-2-yl group synonym: "1H-imidazol-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 ! imidazolyl group [Term] id: CHEBI:50055 name: imidazol-5-yl group synonym: "1H-imidazol-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 ! imidazolyl group [Term] id: CHEBI:50056 name: imidazol-4-yl group synonym: "1H-imidazol-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 ! imidazolyl group [Term] id: CHEBI:50057 name: L-cystyl group synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] synonym: "L-cystyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23514 ! cystyl group relationship: is_enantiomer_of CHEBI:50049 ! D-cystyl group relationship: is_substituent_group_from CHEBI:16283 ! L-cystine [Term] id: CHEBI:50058 name: L-cystine residue synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] synonym: "L-cystine" RELATED [RESID:] xref: RESID:AA0025 "RESID" is_a: CHEBI:50051 ! cystine residue relationship: is_enantiomer_of CHEBI:50065 ! D-cystine residue relationship: is_substituent_group_from CHEBI:16283 ! L-cystine [Term] id: CHEBI:50059 name: imidazolium ion alt_id: CHEBI:33136 alt_id: CHEBI:43380 def: "A monocyclic heteroarene that has formula C3H5N2." [] synonym: "1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "c1c[nH+]c[nH]1" RELATED SMILES [ChEBI:] synonym: "C3H5N2" RELATED FORMULA [ChEBI:] synonym: "H2im(+)" RELATED [IUPAC:] synonym: "IMIDAZOLE" RELATED [PDBeChem:] synonym: "imidazolium" RELATED [IUPAC:] synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAXXELZNTBOGNW-APSIDXPICG" RELATED InChIKey [ChEBI:] xref: Beilstein:3536580 "Beilstein Registry Number" xref: Beilstein:4127185 "Beilstein Registry Number" xref: Gmelin:122674 "Gmelin Registry Number" xref: PDBeChem:IMD "PDBeChem" is_a: CHEBI:38179 ! monocyclic heteroarene relationship: is_conjugate_acid_of CHEBI:16069 ! 1H-imidazole [Term] id: CHEBI:50060 name: ent-cassa-12,15-diene def: "A diterpene that has formula C20H32." [] synonym: "5beta,8alpha,9beta,10alpha,14beta-13-ethenyl-14-methylpodocarp-12-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta,8alpha,9beta,10alpha,14beta-14-methyl-13-vinylpodocarp-12-ene" RELATED [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQPDOKGAOXSRJD-SVEODPQUBK" RELATED InChIKey [ChEBI:] xref: Beilstein:9644185 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:50061 name: ent-sandaracopimara-8(14),15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "5beta,9beta,10alpha-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "ent-sandaracopimaradiene" RELATED [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSYKASBVOZOAG-LFGUQSLTBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:6568578 "Beilstein Registry Number" is_a: CHEBI:50062 ! pimaradiene [Term] id: CHEBI:50062 name: pimaradiene synonym: "C20H32" RELATED FORMULA [ChEBI:] is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:50063 name: ent-pimara-8(14),15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "5beta,9beta,10alpha,13alpha-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSYKASBVOZOAG-JYBIWHBTBG" RELATED InChIKey [ChEBI:] xref: Beilstein:3092745 "Beilstein Registry Number" xref: Beilstein:4678476 "Beilstein Registry Number" is_a: CHEBI:50062 ! pimaradiene [Term] id: CHEBI:50064 name: ent-pimara-9(11),15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "5beta,10alpha,13alpha-pimara-9(11),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)C1=CC[C@@](C)(C2)C=C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIRMOOCHGJGPKG-RKOGWWSCBM" RELATED InChIKey [ChEBI:] xref: Beilstein:6568574 "Beilstein Registry Number" is_a: CHEBI:50062 ! pimaradiene [Term] id: CHEBI:50065 name: D-cystine residue synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50051 ! cystine residue relationship: is_enantiomer_of CHEBI:50058 ! L-cystine residue relationship: is_substituent_group_from CHEBI:35494 ! D-cystine [Term] id: CHEBI:50066 name: L-cystinyl group synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]dithio}propanoyl" RELATED [IUPAC:] synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50050 ! cystinyl group relationship: is_substituent_group_from CHEBI:16283 ! L-cystine [Term] id: CHEBI:50067 name: 9beta-pimara-7,15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "9beta-pimara-7,15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCOVNILQQQZROK-PIKOESSRBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:5478820 "Beilstein Registry Number" is_a: CHEBI:50062 ! pimaradiene [Term] id: CHEBI:50068 name: stemod-13(17)-ene def: "A diterpene that has formula C20H32." [] synonym: "(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene" RELATED [IUPAC:] synonym: "(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylidenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CCC(=C)[C@@H](C2)C1" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNNRCBBKCVNPSC-VDWQKOAOBE" RELATED InChIKey [ChEBI:] xref: Beilstein:10812290 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:50069 name: stemar-13-ene def: "A diterpene that has formula C20H32." [] synonym: "(4aS,6aS,9R,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,3,4,4a,5,6,6a,9,10,11,11b-dodecahydro-9,11a-methanocyclohepta[a]naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CC[C@H](C1)C(C)=C2" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCRAOCBPZAIHJQ-QBYKVAOYBI" RELATED InChIKey [ChEBI:] xref: Beilstein:5334696 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:50070 name: ascopyrone M def: "A deoxyketohexose that has formula C6H8O4." [] synonym: "(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one" RELATED [IUPAC:] synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKJGZOHRVCEJL-BYPYZUCNBI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OCC(=O)C(O)=C1" RELATED SMILES [ChEBI:] xref: Beilstein:9322153 "Beilstein Registry Number" is_a: CHEBI:22557 ! anhydrohexose is_a: CHEBI:24965 ! deoxyketohexose relationship: is_conjugate_acid_of CHEBI:58806 ! ascopyrone M(1-) [Term] id: CHEBI:50071 name: ascopyrone P def: "A deoxyketohexose that has formula C6H8O4." [] synonym: "(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-one" RELATED [IUPAC:] synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXCYXCIWKAILMP-BYPYZUCNBH" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1CC(=O)C(O)=CO1" RELATED SMILES [ChEBI:] xref: Beilstein:1681204 "Beilstein Registry Number" is_a: CHEBI:22557 ! anhydrohexose is_a: CHEBI:24965 ! deoxyketohexose relationship: is_conjugate_acid_of CHEBI:58807 ! ascopyrone P(1-) [Term] id: CHEBI:50072 name: abietadiene relationship: has_parent_hydride CHEBI:35673 ! abietane [Term] id: CHEBI:50073 name: p-menthadiene is_a: CHEBI:35187 ! monoterpene [Term] id: CHEBI:50074 name: terrylene def: "An ortho- and peri-fused polycyclic arene that has formula C30H16." [] synonym: "c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c67" RELATED SMILES [ChEBI:] synonym: "C30H16" RELATED FORMULA [ChEBI:] synonym: "chalkacene" RELATED [ChemIDplus:] synonym: "InChI=1/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BIGSSBUECAXJBO-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Terrylen" RELATED [ChEBI:] synonym: "tribenzo[de,kl,rst]pentaphene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1890317 "Beilstein Registry Number" xref: ChemIDplus:188-72-7 "CAS Registry Number" xref: NIST Chemistry WebBook:188-72-7 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:50075 name: dihydropyridine synonym: "dihydropyridine" EXACT [ChEBI:] synonym: "dihydropyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:50076 name: chromium-51 def: "A synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival." [] synonym: "(51)24Cr" RELATED [IUPAC:] synonym: "(51)Cr" RELATED [IUPAC:] synonym: "51Cr" RELATED [ChemIDplus:] synonym: "[51Cr]" RELATED SMILES [ChEBI:] synonym: "Chromium, isotope of mass 51" RELATED [ChemIDplus:] synonym: "chromium-51" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cr/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYZAMTAEIAYCRO-BJUDXGSMEJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:14392-02-0 "CAS Registry Number" is_a: CHEBI:28073 ! chromium atom relationship: has_role CHEBI:35211 ! radioactive label [Term] id: CHEBI:50077 name: terthiophene is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:50078 name: 3,2':5',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "3,2':5',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c1ccc(s1)-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OQKJYJOKTGKIRJ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:3546022 "Beilstein Registry Number" xref: ChemIDplus:81294-16-8 "CAS Registry Number" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:50079 name: 2,2':3',2''-terthiophene alt_id: CHEBI:584258 def: "A terthiophene that has formula C12H8S3." [] synonym: "2,2':3',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1ccsc1-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBVKMIQOXJYJIM-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:4431389 "Beilstein Registry Number" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:50080 name: 3,2':3',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "3,2':3',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c1ccsc1-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-4-13-7-9(1)11-3-6-15-12(11)10-2-5-14-8-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NVKLSOLRWOMZLC-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:4426437 "Beilstein Registry Number" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:50081 name: oxygen halide synonym: "oxygen halide" EXACT [ChEBI:] synonym: "oxygen halides" RELATED [ChEBI:] is_a: CHEBI:25806 ! oxygen molecular entity [Term] id: CHEBI:50082 name: 2,2':5',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,2':5',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1ccc(s1)-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFTWZXEBAYLHM-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:5941417 "Beilstein Registry Number" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:50083 name: 3,2':4',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "3,2':4',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c1csc(c1)-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-13-6-9(1)11-5-12(15-8-11)10-2-4-14-7-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMXXRLKHSAFAQY-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:5940297 "Beilstein Registry Number" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:50085 name: 2,3':2',3''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,3':2',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1ccsc1-c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCVOIRBUZJKYOX-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:4427349 "Beilstein Registry Number" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:50086 name: monoatomic tetraanion synonym: "[*-4]" RELATED SMILES [ChEBI:] synonym: "monoatomic tetraanions" RELATED [ChEBI:] is_a: CHEBI:23905 ! monoatomic anion [Term] id: CHEBI:50087 name: elemental germanium is_a: CHEBI:33584 ! germanium molecular entity [Term] id: CHEBI:50088 name: lithium hydrides is_a: CHEBI:37760 ! alkali metal hydride [Term] id: CHEBI:50089 name: 2,3':4',2''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,3':4',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1cscc1-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTNPHVYRJHQFV-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1642118 "Beilstein Registry Number" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:5009 name: fenoxycarb alt_id: CHEBI:116483 synonym: "(2-(4-phenoxyphenoxy)ethyl)carbamic acid ethyl ester" RELATED [ChemIDplus:] synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate" RELATED [ChemIDplus:] synonym: "ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenoxycarb" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJUFTIJOISQSKQ-GPQMBLKYCL" RELATED InChIKey [ChEBI:] synonym: "N-(2-(p-phenoxyphenoxy)ethyl)carbamic acid" RELATED [ChemIDplus:] xref: Beilstein:6932817 "Beilstein Registry Number" xref: ChemIDplus:72490-01-8 "CAS Registry Number" xref: KEGG COMPOUND:72490-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C11078 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39264 ! 4-phenoxyphenol relationship: has_role CHEBI:24942 ! juvenile hormone mimics [Term] id: CHEBI:50090 name: 2,2':4',2''-terthiophene def: "A terthiophene that has formula C12H8S3." [] synonym: "2,2':4',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c1csc(c1)-c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DNAIRPZIPJONCV-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:13077 "Beilstein Registry Number" is_a: CHEBI:50077 ! terthiophene [Term] id: CHEBI:50091 name: S-nitrosoglutathione alt_id: CHEBI:202913 def: "A glutathione derivative that has formula C10H16N4O7S." [] synonym: "C10H16N4O7S" RELATED FORMULA [ChEBI:] synonym: "glutathione thionitrite" RELATED [ChemIDplus:] synonym: "GSNO" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1/f/h12-13,16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYHSBSXUHZOYLX-MSUGUKDWDF" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-nitroso-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(N-L-gamma-glutamyl-S-nitroso-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "nitrosoglutathione" RELATED [ChemIDplus:] synonym: "SNOG" RELATED [ChemIDplus:] xref: ChemIDplus:3566211 "Beilstein Registry Number" xref: ChemIDplus:57564-91-7 "CAS Registry Number" is_a: CHEBI:24337 ! glutathione derivative [Term] id: CHEBI:50092 name: 1H-pyrazolo[4,3-d]pyrimidine def: "A mancude organic heterobicyclic parent that has formula C5H4N4." [] synonym: "c1ncc2[nH]ncc2n1" RELATED SMILES [ChEBI:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=APXRHPDHORGIEB-BGGKNDAXCM" RELATED InChIKey [ChEBI:] xref: Beilstein:3198 "Beilstein Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent [Term] id: CHEBI:50093 name: selenium coordination entity synonym: "selenium coordination compounds" RELATED [ChEBI:] synonym: "selenium coordination entities" RELATED [ChEBI:] synonym: "selenium coordination entity" EXACT [ChEBI:] is_a: CHEBI:26628 ! selenium molecular entity [Term] id: CHEBI:50094 name: sulfur coordination entity synonym: "sulfur coordination compounds" RELATED [ChEBI:] synonym: "sulfur coordination entities" RELATED [ChEBI:] synonym: "sulfur coordination entity" EXACT [ChEBI:] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:50095 name: bucladesine alt_id: CHEBI:542681 synonym: "3',5'-cyclic AMP dibutyrate" RELATED [ChemIDplus:] synonym: "6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bucladesina" RELATED INN [ChemIDplus:] synonym: "bucladesine" RELATED INN [ChemIDplus:] synonym: "bucladesinum" RELATED INN [ChemIDplus:] synonym: "C18H24N5O8P" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC" RELATED SMILES [ChEBI:] synonym: "dibutyryl 3',5'-cyclic AMP" RELATED [ChemIDplus:] synonym: "dibutyryl adenosine 3',5'-cyclic phosphate" RELATED [ChemIDplus:] synonym: "dibutyryl adenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "dibutyryl cyclic 3',5'-adenylic acid" RELATED [ChemIDplus:] synonym: "dibutyryl cyclic adenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "dibutyryl-3',5'-AMP" RELATED [ChemIDplus:] synonym: "dibutyryladenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryladenosine cyclic monophosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1/f/h22,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJGYSWNGNKCJSB-NOICQAOIDM" RELATED InChIKey [ChEBI:] synonym: "N(6),2'-O-dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "N(6),2'-O-dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl cyclic 3',5'-AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl-3',5'-cyclic AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryladenosine 3',5'-monophosphate" RELATED [ChemIDplus:] xref: Beilstein:871714 "Beilstein Registry Number" xref: ChemIDplus:362-74-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17489 ! 3',5'-cyclic AMP [Term] id: CHEBI:50096 name: sulfinyl halide synonym: "sulfinyl halide" EXACT [ChEBI:] synonym: "sulfinyl halides" RELATED [ChEBI:] is_a: CHEBI:37784 ! sulfinic acid derivative relationship: has_part CHEBI:29822 ! sulfinyl group [Term] id: CHEBI:50097 name: 13-hydroperoxylinoleic acid def: "A hydroperoxide that has formula C18H32O4." [] synonym: "(9Z)-13-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-Hpla" RELATED [ChemIDplus:] synonym: "C18H32O4" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCC(OO)=CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15u/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZHGZMZQUJODL-BBHJJCAQDB" RELATED InChIKey [ChEBI:] xref: Beilstein:2278630 "Beilstein Registry Number" xref: ChemIDplus:34444-18-3 "CAS Registry Number" is_a: CHEBI:35923 ! hydroperoxide relationship: has_functional_parent CHEBI:17351 ! linoleic acid [Term] id: CHEBI:50098 name: 2-hydrazinoethanol def: "A hydrazine that has formula C2H8N2O." [] synonym: "1-(2-Hydroxyethyl)hydrazine" RELATED [ChemIDplus:] synonym: "2-Hydrazinoethyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydrazinylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyethylhydrazine" RELATED [ChemIDplus:] synonym: "beta-Hydroxyethylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "C2H8N2O" RELATED FORMULA [ChemIDplus:] synonym: "Ethanolhydrazine" RELATED [ChemIDplus:] synonym: "InChI=1/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBHCABUWWQUMAJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N-(2-Hydroxyethyl)hydrazine" RELATED [ChemIDplus:] synonym: "NNCCO" RELATED SMILES [ChEBI:] synonym: "Omaflora" RELATED [ChemIDplus:] xref: Beilstein:1731669 "Beilstein Registry Number" xref: ChemIDplus:109-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:109-84-2 "CAS Registry Number" is_a: CHEBI:24631 ! hydrazines relationship: has_functional_parent CHEBI:16236 ! ethanol relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:50099 name: (4-chloro-2-methylphenoxy)acetic acid alt_id: CHEBI:512511 def: "A chlorophenoxyacetic acid that has formula C9H9ClO3." [] synonym: "((4-chloro-o-tolyl)oxy)acetic acid," RELATED [ChemIDplus:] synonym: "(4-chloro-2-methylphenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-MCPA" RELATED [ChemIDplus:] synonym: "2-Methyl-4-chlorophenoxyacetic acid" RELATED [ChemIDplus:] synonym: "2-Methyl-4-chlorphenoxyessigsaeure" RELATED [ChemIDplus:] synonym: "[(4-Chloro-o-tolyl)oxy]acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Agroxone" RELATED BRAND_NAME [ChemIDplus:] synonym: "C9H9ClO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(Cl)ccc1OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKUVVPPKQRRBV-WXRBYKJCCG" RELATED InChIKey [ChEBI:] synonym: "MCP" RELATED [ChemIDplus:] synonym: "MCPA" RELATED [ChemIDplus:] xref: Beilstein:2051752 "Beilstein Registry Number" xref: ChemIDplus:94-74-6 "CAS Registry Number" xref: NIST Chemistry WebBook:94-74-6 "CAS Registry Number" is_a: CHEBI:23152 ! chlorophenoxyacetic acid relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:50100 name: 3-(ethoxycarbonyl)psoralen def: "A psoralen that has formula C14H10O5." [] synonym: "3-Carbethoxypsoralen" RELATED [ChemIDplus:] synonym: "3-CPs" RELATED [ChemIDplus:] synonym: "3-Ethoxycarbonylpsoralen" RELATED [ChemIDplus:] synonym: "C14H10O5" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)c1cc2cc3ccoc3cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "Ethyl 3-psoralencarboxylate" RELATED [ChemIDplus:] synonym: "ethyl 7-oxo-7H-furo[3,2-g]chromene-6-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFQAMEDTKHNQTP-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:278285 "Beilstein Registry Number" xref: ChemIDplus:20073-24-9 "CAS Registry Number" is_a: CHEBI:26369 ! psoralens [Term] id: CHEBI:50102 name: N-methyl-N-nitrosurea alt_id: CHEBI:153679 alt_id: CHEBI:25565 alt_id: CHEBI:34843 alt_id: CHEBI:50101 def: "An urea that has formula C2H5N3O2." [] synonym: "1-(aminocarbonyl)-1-methyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-nitroso-1-methylurea" RELATED [ChemIDplus:] synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(N=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)/f/h3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRKWMRDKSOPRRS-ZZOWFUDICU" RELATED InChIKey [ChEBI:] synonym: "Methylnitrosoharnstoff" RELATED [ChEBI:] synonym: "Methylnitrosourea" RELATED [KEGG COMPOUND:] synonym: "methylnitrosouree" RELATED [ChemIDplus:] synonym: "MNU" RELATED [ChemIDplus:] synonym: "N-methyl-N-nitrosocarbamide" RELATED [ChemIDplus:] synonym: "N-Methyl-N-nitrosoharnstoff" RELATED [ChEBI:] synonym: "N-Methyl-N-nitrosourea" RELATED [KEGG COMPOUND:] synonym: "N-methyl-N-nitrosouree" RELATED [ChEBI:] synonym: "N-nitroso-N-methylcarbamide" RELATED [NIST Chemistry WebBook:] synonym: "N-Nitroso-N-methylharnstoff" RELATED [ChEBI:] synonym: "N-nitroso-N-methylurea" RELATED [ChemIDplus:] synonym: "N-nitroso-N-methyluree" RELATED [ChEBI:] synonym: "N-nitrosomethylurea" RELATED [NIST Chemistry WebBook:] synonym: "nitrosomethylurea" RELATED [NIST Chemistry WebBook:] synonym: "NMH" RELATED [ChemIDplus:] synonym: "NMU" RELATED [ChemIDplus:] xref: Beilstein:1756040 "Beilstein Registry Number" xref: ChemIDplus:684-93-5 "CAS Registry Number" xref: KEGG COMPOUND:684-93-5 "CAS Registry Number" xref: KEGG COMPOUND:C14595 "KEGG COMPOUND" xref: NIST Chemistry WebBook:684-93-5 "CAS Registry Number" is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:50103 name: excitatory amino acid agonist def: "An agent that binds to and activates excitatory amino acid receptors." [] synonym: "excitatory amino acid agonists" RELATED [ChEBI:] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:50104 name: TNP-ATP synonym: "2',3'-O-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "2',3'-O-(2,4,6-trinitrocyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2',3'-O-(2,4,6-trinitrophenyl)-ATP" RELATED [ChEBI:] synonym: "2',3'-O-(2,4,6-trinitrophenyl)adenosine 5'-triphosphate" RELATED [ChEBI:] synonym: "C16H17N8O19P3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,8?,11-,12-,15-,16?/m1/s1/f/h31-32,34,36H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DSFVPALDDWRTFF-SKUIVJBTDB" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:9747873 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15422 ! ATP relationship: has_functional_parent CHEBI:46149 ! picric acid relationship: is_conjugate_acid_of CHEBI:50105 ! TNP-ATP(5-) [Term] id: CHEBI:50105 name: TNP-ATP(5-) synonym: "2',3'-O-(2,4,6-trinitrocyclohexadienide-1,1-diyl)adenosine 5'-triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12N8O19P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/q-1/p-4/t7-,11-,12-,15-/m1/s1/fC16H12N8O19P3/h17H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBOSGVHTINDAV-JJTWXFGEDP" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@H]2OC3(O[C@@H]12)C(=C[C-](C=C3N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:61368-63-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:30616 ! ATP(4-) relationship: is_conjugate_base_of CHEBI:50104 ! TNP-ATP [Term] id: CHEBI:50106 name: 5beta-scymnol def: "A 27-hydroxy steroid that has formula C27H48O6." [] synonym: "(24R)-5beta-cholestane-3alpha,7alpha,12alpha,24,26,27-hexol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DIPHJTHZUWDJIK-JPLAUYQNBX" RELATED InChIKey [ChEBI:] synonym: "Scymnol" RELATED [ChemIDplus:] xref: Beilstein:5451487 "Beilstein Registry Number" xref: ChemIDplus:6785-34-8 "CAS Registry Number" xref: KEGG COMPOUND:C16260 "KEGG COMPOUND" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36852 ! 26-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:37914 ! 27-hydroxy steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane [Term] id: CHEBI:50107 name: 5beta-scymnol sulfate def: "A steroid sulfate that has formula C27H48O9S." [] synonym: "(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Scymnol sulfate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C27H48O9S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=JKUSPYUETNXNRO-ODBZGMNZDU" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16261 "KEGG COMPOUND" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:50106 ! 5beta-scymnol relationship: is_conjugate_acid_of CHEBI:58808 ! 5beta-scymnol sulfate(1-) [Term] id: CHEBI:50108 name: 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol def: "A 24-hydroxy steroid that has formula C24H42O4." [] synonym: "5alpha-Cholan-3alpha,7alpha,12alpha,24-tetrol" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO" RELATED SMILES [ChEBI:] synonym: "C24H42O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMSROUVLRAQRBY-JLIFGLSWBJ" RELATED InChIKey [ChEBI:] synonym: "Petromyzonol" RELATED [KEGG COMPOUND:] xref: Beilstein:5965024 "Beilstein Registry Number" xref: KEGG COMPOUND:C16258 "KEGG COMPOUND" xref: LIPID MAPS:LMST04010301 "LIPID MAPS instance" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36846 ! 12alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid relationship: has_parent_hydride CHEBI:20642 ! 5alpha-cholane [Term] id: CHEBI:50109 name: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate def: "A steroid sulfate that has formula C24H42O7S." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C24H42O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKZKSSHAWFCVDU-RYLRHVAKDV" RELATED InChIKey [ChEBI:] synonym: "Petromyzonol 24-sulfate" RELATED [KEGG COMPOUND:] xref: Beilstein:9677191 "Beilstein Registry Number" xref: KEGG COMPOUND:C16259 "KEGG COMPOUND" is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:50108 ! 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol relationship: is_conjugate_acid_of CHEBI:58809 ! 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-) [Term] id: CHEBI:5011 name: fenpyroximate alt_id: CHEBI:420135 def: "A pyrazole acaricide that has formula C24H27N3O4." [] synonym: "C24H27N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc1ccc(cc1)C(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "Fenpyroximate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=YYJNOYZRYGDPNH-MFKUBSTIBX" RELATED InChIKey [ChEBI:] synonym: "t-butyl (E)-alpha-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluate" RELATED [ChemIDplus:] synonym: "tert-butyl 4-[({[(1E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8352707 "Beilstein Registry Number" xref: ChemIDplus:134098-61-6 "CAS Registry Number" xref: KEGG COMPOUND:134098-61-6 "CAS Registry Number" xref: KEGG COMPOUND:C11098 "KEGG COMPOUND" is_a: CHEBI:38602 ! pyrazole acaricide relationship: has_parent_hydride CHEBI:17241 ! 1H-pyrazole relationship: has_role CHEBI:38498 ! mitochondrial NADH:ubiquinone reductase inhibitor [Term] id: CHEBI:50110 name: isopiperitenone alt_id: CHEBI:14475 alt_id: CHEBI:24912 def: "A p-menthadien-3-one that has formula C10H14O." [] synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-isopropenyl-3-methyl-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SEZLYIWMVRUIKT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Isopiperitenon" RELATED [ChemIDplus:] synonym: "p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1935030 "Beilstein Registry Number" xref: Beilstein:6890729 "Beilstein Registry Number" xref: ChemIDplus:529-01-1 "CAS Registry Number" xref: NIST Chemistry WebBook:529-01-1 "CAS Registry Number" is_a: CHEBI:26153 ! p-menthadien-3-one [Term] id: CHEBI:50111 name: deoxycholoyl-CoA def: "The S-deoxycholoyl derivative of coenzyme A." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C45H74N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1/f/h47-48,60-61,63,65H,46H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YTGXPYMXYISPEB-FQTUTFTIDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15560 "KEGG COMPOUND" is_a: CHEBI:52135 ! steroidal acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:28834 ! deoxycholic acid relationship: is_conjugate_acid_of CHEBI:58810 ! deoxycholoyl-CoA(4-) [Term] id: CHEBI:50112 name: sex hormone def: "Any hormone that is responsible for controlling sexual characteristics and reproductive function." [] synonym: "Geschlechtshormon" RELATED [ChEBI:] synonym: "Geschlechtshormone" RELATED [ChEBI:] synonym: "hormone sexuelle" RELATED [ChEBI:] synonym: "hormones sexuelles" RELATED [ChEBI:] synonym: "sex hormones" RELATED [ChEBI:] synonym: "Sexualhormon" RELATED [ChEBI:] synonym: "Sexualhormone" RELATED [ChEBI:] is_a: CHEBI:24621 ! hormone [Term] id: CHEBI:50113 name: androgen def: "A steroid hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors." [] synonym: "Androgen" EXACT [ChEBI:] synonym: "androgene" RELATED [ChEBI:] synonym: "Androgene" RELATED [ChEBI:] synonym: "androgenes" RELATED [ChEBI:] synonym: "androgeno" RELATED [ChEBI:] synonym: "androgenos" RELATED [ChEBI:] synonym: "androgens" RELATED [ChEBI:] is_a: CHEBI:26764 ! steroid hormone relationship: has_role CHEBI:50112 ! sex hormone [Term] id: CHEBI:50114 name: estrogen def: "A steroid hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle." [] synonym: "Estrogene" RELATED [ChEBI:] synonym: "estrogene" RELATED [ChEBI:] synonym: "estrogenes" RELATED [ChEBI:] synonym: "estrogenes Hormon" RELATED [ChEBI:] synonym: "estrogeno" RELATED [ChEBI:] synonym: "estrogenos" RELATED [ChEBI:] synonym: "estrogens" RELATED [ChEBI:] synonym: "oestrogen" RELATED [ChEBI:] synonym: "Oestrogen" RELATED [ChEBI:] synonym: "oestrogene" RELATED [ChEBI:] synonym: "Oestrogene" RELATED [ChEBI:] synonym: "oestrogenes" RELATED [ChEBI:] synonym: "oestrogens" RELATED [ChEBI:] is_a: CHEBI:26764 ! steroid hormone relationship: has_role CHEBI:50112 ! sex hormone [Term] id: CHEBI:50115 name: hyponitrite(1-) alt_id: CHEBI:29274 alt_id: CHEBI:33460 def: "A nitrogen oxoanion that has formula HN2O2." [] synonym: "1-hydrido-2,3-diazy-1,4-dioxy-[4]catenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxydiazene-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "[HN2O2](-)" RELATED [IUPAC:] synonym: "[HON=NO](-)" RELATED [IUPAC:] synonym: "HN2O2" RELATED FORMULA [ChEBI:] synonym: "hydroxido-1kappaO-oxido-2kappaO-dinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidodinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxydiazenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1/fHN2O2/h3H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFMHSPWHNQRFNR-KESVOXTICS" RELATED InChIKey [ChEBI:] synonym: "ON=N[O-]" RELATED SMILES [ChEBI:] xref: Gmelin:322954 "Gmelin Registry Number" is_a: CHEBI:33458 ! nitrogen oxoanion relationship: is_conjugate_acid_of CHEBI:18210 ! hyponitrite(2-) relationship: is_conjugate_base_of CHEBI:14428 ! hyponitrous acid [Term] id: CHEBI:50116 name: 4-hydroxy-3-octaprenylbenzoic acid def: "A monohydroxybenzoic acid that has formula C47H70O3." [] synonym: "4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H70O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+/f/h49H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTIBHEBNILDQKX-QPMHIXNJDP" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05809 "KEGG COMPOUND" is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:1617 ! 4-hydroxy-3-octaprenylbenzoate [Term] id: CHEBI:50117 name: phenylglyoxylyl-CoA def: "An acyl-CoA compound having a phenylglyoxylyl group attached to the sulphur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPFQWSJIRGHD-TXSDHFQQDM" RELATED InChIKey [ChEBI:] synonym: "Phenylglyoxylyl-CoA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C15524 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:18280 ! phenylglyoxylic acid relationship: is_conjugate_acid_of CHEBI:58811 ! phenylglyoxylyl-CoA(4-) [Term] id: CHEBI:50118 name: (6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan synonym: "(6aS,11aS)-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "2-dimethylallylglycinol" RELATED [ChEBI:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21" RELATED SMILES [ChEBI:] synonym: "C20H20O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glyceocarpin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXXPRXOVFCNPC-VQTJNVASBV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15509 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15649 ! (6aS,11aS)-3,6a,9-trihydroxypterocarpan [Term] id: CHEBI:50120 name: 1,3-thiazolidine def: "A thiazolidine that has formula C3H7NS." [] synonym: "1,3-thiazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-thia-3-azacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "C1CSCN1" RELATED SMILES [ChEBI:] synonym: "C3H7NS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OGYGFUAIIOPWQD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "tetrahydrothiazole" RELATED [ChemIDplus:] synonym: "thiazolidine" RELATED [ChemIDplus:] xref: Beilstein:102469 "Beilstein Registry Number" xref: ChemIDplus:504-78-9 "CAS Registry Number" xref: Gmelin:2171 "Gmelin Registry Number" xref: NIST Chemistry WebBook:504-78-9 "CAS Registry Number" is_a: CHEBI:38333 ! thiazolidine [Term] id: CHEBI:50121 name: 1,2-thiazolidine def: "A thiazolidine that has formula C3H7NS." [] synonym: "1,2-thiazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CNSC1" RELATED SMILES [ChEBI:] synonym: "C3H7NS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NS/c1-2-4-5-3-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CZSRXHJVZUBEGW-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "isothiazolidine" RELATED [IUPAC:] xref: Beilstein:9899203 "Beilstein Registry Number" is_a: CHEBI:38333 ! thiazolidine [Term] id: CHEBI:50122 name: rosiglitazone alt_id: CHEBI:120027 alt_id: CHEBI:239540 alt_id: CHEBI:317896 alt_id: CHEBI:401757 alt_id: CHEBI:539901 def: "A thiazolidenedione that has formula C18H19N3O3S." [] synonym: "5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "BRL-49653" RELATED [ChemIDplus:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=YASAKCUCGLMORW-UYBDAZJACF" RELATED InChIKey [ChEBI:] synonym: "rosiglitazona" RELATED INN [ChEBI:] synonym: "rosiglitazone" RELATED INN [ChemIDplus:] synonym: "rosiglitazonum" RELATED INN [ChEBI:] xref: Beilstein:7082202 "Beilstein Registry Number" xref: ChemIDplus:122320-73-4 "CAS Registry Number" xref: DrugBank:DB00412 "DrugBank" xref: Patent:EP306228 "Patent" xref: Patent:US5002953 "Patent" is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:50990 ! thiazolidenediones relationship: has_role CHEBI:50864 ! insulin-sensitizing drug [Term] id: CHEBI:50123 name: (+)-rosiglitazone alt_id: CHEBI:300565 def: "A rosiglitazone that has formula C18H19N3O3S." [] synonym: "(5R)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=YASAKCUCGLMORW-URUYPZNPDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:7082203 "Beilstein Registry Number" xref: DrugBank:DB00412 "DrugBank" is_a: CHEBI:50122 ! rosiglitazone relationship: is_enantiomer_of CHEBI:50125 ! (-)-rosiglitazone [Term] id: CHEBI:50125 name: (-)-rosiglitazone alt_id: CHEBI:300564 alt_id: CHEBI:41217 alt_id: CHEBI:50124 def: "A rosiglitazone that has formula C18H19N3O3S." [] synonym: "(5S)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=YASAKCUCGLMORW-QTNNGFIUDE" RELATED InChIKey [ChEBI:] xref: Beilstein:7082204 "Beilstein Registry Number" xref: DrugBank:DB00412 "DrugBank" xref: PDBeChem:BRL "PDBeChem" is_a: CHEBI:50122 ! rosiglitazone relationship: is_enantiomer_of CHEBI:50123 ! (+)-rosiglitazone [Term] id: CHEBI:50126 name: tetrasaccharide alt_id: CHEBI:26934 alt_id: CHEBI:9503 def: "An oligomer comprising four monomeric monosaccharide units." [] synonym: "Tetrasaccharide" EXACT [KEGG COMPOUND:] synonym: "tetrasaccharides" RELATED [ChEBI:] xref: KEGG COMPOUND:C06768 "KEGG COMPOUND" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:50127 name: trifluoromethyl group synonym: "-CF3" RELATED [IUPAC:] synonym: "CF3" RELATED FORMULA [ChEBI:] synonym: "trifluoromethyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50491 ! haloalkyl group relationship: is_substituent_group_from CHEBI:38825 ! tetrafluoromethane relationship: is_substituent_group_from CHEBI:41550 ! fluoroform [Term] id: CHEBI:50128 name: diflavonoid synonym: "diflavonoid" EXACT [ChEBI:] synonym: "diflavonoids" RELATED [ChEBI:] is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:50129 name: 2-hydroxy-2-methylpropanoic acid def: "A 2-hydroxy monocarboxylic acid that has formula C4H8O3." [] synonym: "2-Hydroxy-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-Hydroxyisobutyric acid" RELATED [ChemIDplus:] synonym: "2-Methyllactic acid" RELATED [ChemIDplus:] synonym: "Acetonic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxyisobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H8O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Hydroxydimethylacetic acid" RELATED [ChEBI:] synonym: "InChI=1/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWLBGMIXKSTLSX-JSWHHWTPCF" RELATED InChIKey [ChEBI:] xref: Beilstein:1744739 "Beilstein Registry Number" xref: ChemIDplus:594-61-6 "CAS Registry Number" xref: NIST Chemistry WebBook:594-61-6 "CAS Registry Number" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:16135 ! isobutyric acid [Term] id: CHEBI:50130 name: monacolin L def: "A pyranone that has formula C19H28O3." [] synonym: "(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "[H][C@]12CC[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1" RELATED SMILES [ChEBI:] synonym: "C19H28O3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKZPCUPKVCPRQW-MHMDBQTNBO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:79394-47-1 "CAS Registry Number" is_a: CHEBI:37963 ! pyranone relationship: has_role CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:50131 name: 5-aza-2'-deoxycytidine def: "A 2'-deoxyribonucleoside that has formula C8H12N4O4." [] synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one" RELATED [ChemIDplus:] synonym: "5-azadeoxycytidine" RELATED [ChemIDplus:] synonym: "C8H12N4O4" RELATED FORMULA [ChEBI:] synonym: "decitabine" RELATED INN [ChemIDplus:] synonym: "InChI=1/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1/f/h9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XAUDJQYHKZQPEU-BRLQTKNBDS" RELATED InChIKey [ChEBI:] synonym: "Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:617982 "Beilstein Registry Number" xref: ChemIDplus:2353-33-5 "CAS Registry Number" is_a: CHEBI:18274 ! 2'-deoxyribonucleoside [Term] id: CHEBI:50132 name: calcium coordination entity synonym: "calcium coordination entities" RELATED [ChEBI:] synonym: "calcium coordination entity" EXACT [ChEBI:] is_a: CHEBI:35217 ! alkaline earth coordination entity [Term] id: CHEBI:50133 name: iron hydride synonym: "iron hydride" EXACT [ChEBI:] synonym: "iron hydrides" RELATED [ChEBI:] is_a: CHEBI:24873 ! iron molecular entity [Term] id: CHEBI:50134 name: inositol nicotinate synonym: "inositol nicotinate" EXACT [ChEBI:] synonym: "inositol nicotinates" RELATED [ChEBI:] is_a: CHEBI:50135 ! cyclitol nicotinate [Term] id: CHEBI:50135 name: cyclitol nicotinate synonym: "cyclitol nicotinate" EXACT [ChEBI:] synonym: "cyclitol nicotinates" RELATED [ChEBI:] is_a: CHEBI:23451 ! cyclitol [Term] id: CHEBI:50136 name: mu-opioid agonist is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:50137 name: mu-opioid receptor antagonist is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:50138 name: lonidamine def: "An indazole that has formula C15H10Cl2N2O2." [] synonym: "1-(2,4-dichlorbenzyl)-indazole-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "1-(2,4-dichlorobenzyl)-1H-indazole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "DICA" RELATED [ChemIDplus:] synonym: "diclondazolic acid" RELATED [ChemIDplus:] synonym: "Doridamina" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDRYRZXSPDWGEB-UYBDAZJACL" RELATED InChIKey [ChEBI:] synonym: "Lonidamin" RELATED [ChEBI:] synonym: "lonidamina" RELATED INN [ChemIDplus:] synonym: "lonidamine" RELATED INN [ChemIDplus:] synonym: "lonidaminum" RELATED INN [ChemIDplus:] synonym: "OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:894483 "Beilstein Registry Number" xref: ChemIDplus:50264-69-2 "CAS Registry Number" xref: Patent:DE2310031 "Patent" xref: Patent:US3895026 "Patent" is_a: CHEBI:38769 ! indazoles [Term] id: CHEBI:50139 name: heptan-3-one def: "A dialkyl ketone that has formula C7H14O." [] synonym: "3-Heptanone" RELATED [ChemIDplus:] synonym: "Aethylbutylketon" RELATED [ChemIDplus:] synonym: "Butyl ethyl ketone" RELATED [ChemIDplus:] synonym: "C7H14O" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC(=O)CC" RELATED SMILES [ChEBI:] synonym: "Ethyl n-butyl ketone" RELATED [ChemIDplus:] synonym: "Ethyl-n-butyl ketone" RELATED [ChemIDplus:] synonym: "Ethylbutylcetone" RELATED [ChemIDplus:] synonym: "heptan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NGAZZOYFWWSOGK-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "n-Butyl ethyl ketone" RELATED [ChemIDplus:] xref: Beilstein:506161 "Beilstein Registry Number" xref: ChemIDplus:106-35-4 "CAS Registry Number" xref: NIST Chemistry WebBook:106-35-4 "CAS Registry Number" is_a: CHEBI:18044 ! dialkyl ketone [Term] id: CHEBI:5014 name: fenvalerate alt_id: CHEBI:569660 synonym: "alpha-cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus:] synonym: "C25H22ClNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenvalerate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPJDWWKZLNGGM-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Pydrin" RELATED [KEGG COMPOUND:] xref: Beilstein:2025982 "Beilstein Registry Number" xref: ChemIDplus:51630-58-1 "CAS Registry Number" xref: KEGG COMPOUND:51630-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C10988 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39345 ! 2-(4-chlorophenyl)-3-methylbutyric acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:50140 name: methadone hydrochloride def: "A hydrochloride that has formula C21H28ClNO." [] synonym: "(+-)-methadone hydrochloride" RELATED [DrugBank:] synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Adolan" RELATED BRAND_NAME [DrugBank:] synonym: "Algolysin" RELATED [ChemIDplus:] synonym: "C21H27NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H28ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "DL-Methadone hydrochloride" RELATED [DrugBank:] synonym: "Dolophine hydrochloride" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Heptadon" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJQXCDYVZAHXNS-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Phenadone hydrochloride" RELATED [DrugBank:] synonym: "Physeptone" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:3919789 "Beilstein Registry Number" xref: ChemIDplus:1095-90-5 "CAS Registry Number" xref: KEGG DRUG:1095-90-5 "CAS Registry Number" xref: KEGG DRUG:D02102 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:6807 ! methadone [Term] id: CHEBI:50141 name: bronchoconstrictor agent def: "A drug which causes a narrowing of the lumen of a bronchus or bronchiole." [] synonym: "bronchoconstrictor agents" RELATED [ChEBI:] synonym: "bronchoconstrictor drug" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50142 name: methacholine chloride def: "A quaternary ammonium salt that has formula C8H18NO2.Cl." [] synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CC(C[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "C8H18ClNO2" RELATED FORMULA [ChEBI:] synonym: "C8H18NO2.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1/fC8H18NO2.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JHPHVAVFUYTVCL-GMXYKTMFCS" RELATED InChIKey [ChEBI:] synonym: "methacholine chloride" RELATED INN [KEGG DRUG:] synonym: "Provocholine" RELATED BRAND_NAME [KEGG DRUG:] xref: KEGG DRUG:D04970 "KEGG DRUG" is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:6804 ! methacholine [Term] id: CHEBI:50143 name: deoxyallose synonym: "deoxyallose" EXACT [ChEBI:] synonym: "deoxyalloses" RELATED [ChEBI:] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:50144 name: sodium pyruvate alt_id: CHEBI:404416 def: "An organic sodium salt that has formula C3H3NaO3." [] synonym: "[Na+].CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H3NaO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/fC3H3O3.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=DAEPDZWVDSPTHF-UFJSCRFPCI" RELATED InChIKey [ChEBI:] synonym: "Natriumpyruvat" RELATED [ChEBI:] synonym: "pyruvic acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3568341 "Beilstein Registry Number" xref: ChemIDplus:113-24-6 "CAS Registry Number" xref: Gmelin:97013 "Gmelin Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:15361 ! pyruvate [Term] id: CHEBI:50145 name: cis-fenpropimorph alt_id: CHEBI:416299 def: "A fenpropimorph that has formula C20H33NO." [] synonym: "(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine" RELATED [ChemIDplus:] synonym: "cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "fenpropimorph" RELATED [ChemIDplus:] synonym: "fenpropimorph cis-form" RELATED [ChemIDplus:] synonym: "fenpropimorphe" RELATED [ChemIDplus:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-ALOPSCKCBN" RELATED InChIKey [ChEBI:] xref: Beilstein:884767 "Beilstein Registry Number" xref: ChemIDplus:67564-91-4 "CAS Registry Number" is_a: CHEBI:50148 ! fenpropimorph [Term] id: CHEBI:50146 name: (S)-cis-fenpropimorph def: "A cis-fenpropimorph that has formula C20H33NO." [] synonym: "(2R,6S)-4-[(2S)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-YESZJQIVBS" RELATED InChIKey [ChEBI:] xref: Beilstein:5340026 "Beilstein Registry Number" is_a: CHEBI:50145 ! cis-fenpropimorph relationship: is_enantiomer_of CHEBI:50147 ! (R)-cis-fenpropimorph [Term] id: CHEBI:50147 name: (R)-cis-fenpropimorph def: "A cis-fenpropimorph that has formula C20H33NO." [] synonym: "(2R,6S)-4-[(2R)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-ZACQAIPSBT" RELATED InChIKey [ChEBI:] xref: Beilstein:8152974 "Beilstein Registry Number" is_a: CHEBI:50145 ! cis-fenpropimorph relationship: is_enantiomer_of CHEBI:50146 ! (S)-cis-fenpropimorph [Term] id: CHEBI:50148 name: fenpropimorph def: "A morpholine that has formula C20H33NO." [] synonym: "4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [NIST Chemistry WebBook:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "Corbel" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Mistral" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:884766 "Beilstein Registry Number" xref: ChemIDplus:67306-03-0 "CAS Registry Number" xref: NIST Chemistry WebBook:67306-03-0 "CAS Registry Number" xref: Patent:DE2656747 "Patent" is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:50149 name: trans-fenpropimorph synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6769025 "Beilstein Registry Number" is_a: CHEBI:50148 ! fenpropimorph [Term] id: CHEBI:50150 name: (2R,6R)-fenpropimorph def: "A trans-fenpropimorph that has formula C20H33NO." [] synonym: "(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [ChEBI:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-YJEKIOLLBC" RELATED InChIKey [ChEBI:] is_a: CHEBI:50149 ! trans-fenpropimorph [Term] id: CHEBI:50151 name: phosphonothioic O,O-acid def: "A phosphorus oxoacid that has formula H3O2PS." [] synonym: "[H]P(O)(O)=S" RELATED SMILES [ChEBI:] synonym: "H3O2PS" RELATED FORMULA [ChEBI:] synonym: "hydrido(dihydroxido)(sulfanediido)phosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUWGSUOSJRCEIV-KRMADWITCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:50152 name: sulfurothionous O,O-acid def: "A sulfur oxoacid that has formula H2O2S2." [] synonym: "dihydroxido(sulfanediiodo)sulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=QAMMXRHDATVZSO-KRMADWITCV" RELATED InChIKey [ChEBI:] synonym: "OS(O)=S" RELATED SMILES [ChEBI:] xref: Gmelin:239729 "Gmelin Registry Number" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_tautomer_of CHEBI:35926 ! thiosulfurous acid [Term] id: CHEBI:50153 name: (2S,6S)-fenpropimorph def: "A trans-fenpropimorph that has formula C20H33NO." [] synonym: "(2S,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYAUSSKQMZRMAI-BSOSBYQFBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:50149 ! trans-fenpropimorph [Term] id: CHEBI:50154 name: 1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane synonym: "InChI=1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HMRRJTFDJAVRMR-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "NCCN(CCN)N(O)N=O" RELATED SMILES [ChEBI:] relationship: has_parent_hydride CHEBI:50155 ! triazane [Term] id: CHEBI:50155 name: triazane def: "A nitrogen hydride that has formula H5N3." [] synonym: "H5N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H5N3/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PYHOFAHZHOBVGV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "NNN" RELATED SMILES [ChEBI:] synonym: "triazane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:24980 "Gmelin Registry Number" is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:50156 name: canrenoic acid def: "A steroid acid that has formula C22H30O4." [] synonym: "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid" RELATED [IUPAC:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:] synonym: "acide canrenoique" RELATED INN [ChemIDplus:] synonym: "acido canrenoico" RELATED INN [ChemIDplus:] synonym: "acidum canrenoicum" RELATED INN [ChemIDplus:] synonym: "C22H30O4" RELATED FORMULA [ChEBI:] synonym: "canrenoic acid" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKZPPIHUVSDNM-LMSWTUBMDW" RELATED InChIKey [ChEBI:] xref: Beilstein:6234486 "Beilstein Registry Number" xref: ChemIDplus:4138-96-9 "CAS Registry Number" is_a: CHEBI:47891 ! steroid acid relationship: is_conjugate_acid_of CHEBI:50159 ! canrenoate [Term] id: CHEBI:50157 name: (5-hydroxyindol-3-yl)acetaldehyde alt_id: CHEBI:20583 alt_id: CHEBI:2070 def: "An indoleacetaldehyde that has formula C10H9NO2." [] synonym: "(5-hydroxy-1H-indol-3-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hial" RELATED [ChemIDplus:] synonym: "5-Hydroxyindole-3-acetaldehyde" RELATED [ChemIDplus:] synonym: "5-Hydroxyindoleacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OBFAPCIUSYHFIE-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2[nH]cc(CC=O)c2c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1892-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C05634 "KEGG COMPOUND" is_a: CHEBI:24702 ! hydroxyindole is_a: CHEBI:24823 ! indoleacetaldehyde [Term] id: CHEBI:50158 name: chavicol alt_id: CHEBI:279528 def: "A phenylpropanoid that has formula C9H10O." [] synonym: "4-(2-Propenyl)phenol" RELATED [NIST Chemistry WebBook:] synonym: "4-(Prop-2-enyl)-phenol" RELATED [NIST Chemistry WebBook:] synonym: "4-Allylphenol" RELATED [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChemIDplus:] synonym: "gamma-(p-hydroxyphenyl)-alpha-propylene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGIBXDHONMXTLI-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC=C)cc1" RELATED SMILES [ChEBI:] synonym: "p-Allylphenol" RELATED [NIST Chemistry WebBook:] synonym: "p-Chavicol" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxyallylbenzene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2039682 "Beilstein Registry Number" xref: ChemIDplus:501-92-8 "CAS Registry Number" xref: NIST Chemistry WebBook:501-92-8 "CAS Registry Number" is_a: CHEBI:26004 ! phenylpropanoid is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:50159 name: canrenoate def: "A steroid acid anion that has formula C22H29O4." [] synonym: "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate" RELATED [IUPAC:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC([O-])=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C" RELATED SMILES [ChEBI:] synonym: "C22H29O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,20+,21+,22-/m1/s1/fC22H29O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PBKZPPIHUVSDNM-LKCFEDHXDC" RELATED InChIKey [ChEBI:] xref: Beilstein:6282718 "Beilstein Registry Number" is_a: CHEBI:50160 ! steroid acid anion relationship: is_conjugate_base_of CHEBI:50156 ! canrenoic acid [Term] id: CHEBI:50160 name: steroid acid anion synonym: "steroid acid anions" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:50161 name: motexafin gadolinium def: "A metallotexaphyrin that has formula C52H72GdN5O14." [] synonym: "(PB-7-11-233'2'4)-bis(acetato-kappaO)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-kappaN(1),kappaN(18),kappaN(23),kappaN(24),kappaN(25))gadolinium" RELATED [ChemIDplus:] synonym: "bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H72GdN5O14" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4" RELATED SMILES [ChEBI:] synonym: "gadolinium texaphyrin" RELATED [ChemIDplus:] synonym: "Gd texaphyrin" RELATED [ChemIDplus:] synonym: "Gd-Tex" RELATED [ChemIDplus:] synonym: "InChI=1/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;/fC48H66N5O10.2C2H3O2.Gd/qm;2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VAZLWPAHMORDGR-MPNKMPCTDC" RELATED InChIKey [ChEBI:] synonym: "MGd" RELATED [ChEBI:] synonym: "Xcytrin" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:10643305 "Beilstein Registry Number" xref: ChemIDplus:246252-06-2 "CAS Registry Number" xref: CiteXplore:17112739 "PubMed citation" xref: Gmelin:1458776 "Gmelin Registry Number" xref: Gmelin:1760576 "Gmelin Registry Number" xref: Patent:US2005159401 "Patent" is_a: CHEBI:35730 ! gadolinium coordination entity is_a: CHEBI:50179 ! metallotexaphyrin [Term] id: CHEBI:50162 name: motexafin gadolinium hydrate def: "A gadolinium coordination entity that has formula C52H74GdN5O15." [] synonym: "[H]O[H].CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4" RELATED SMILES [ChEBI:] synonym: "bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(acetato-O)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-N(1),N(18),N(23),N(24),N(25))gadolinium hydrate" RELATED [ChemIDplus:] synonym: "C52H74GdN5O15" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H66N5O10.2C2H4O2.Gd.H2O/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);;1H2/q-1;;;+3;/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;;/fC48H66N5O10.2C2H3O2.Gd.H2O/qm;2*-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=KHDBHVDCUGRVLA-HLYNJXBBDO" RELATED InChIKey [ChEBI:] synonym: "PCI-0120" RELATED [ChemIDplus:] xref: ChemIDplus:156436-89-4 "CAS Registry Number" is_a: CHEBI:35730 ! gadolinium coordination entity relationship: has_part CHEBI:50161 ! motexafin gadolinium [Term] id: CHEBI:50163 name: alpha-glutamyl phosphate def: "A glutamyl phosphate that has formula C5H10NO7P." [] synonym: "4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "InChI=1/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/f/h7,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHMNHCAJNORJNE-PWGQLVACCU" RELATED InChIKey [ChEBI:] synonym: "NC(CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21314 ! glutamyl phosphate [Term] id: CHEBI:50164 name: gamma-glutamyl phosphate def: "A glutamyl phosphate that has formula C5H10NO7P." [] synonym: "2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "5-oxo-5-(phosphonooxy)norvaline" RELATED [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/f/h8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJRXVIJAERNUIP-BLEIPKOVCY" RELATED InChIKey [ChEBI:] synonym: "NC(CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21314 ! glutamyl phosphate [Term] id: CHEBI:50166 name: D-gamma-glutamyl phosphate alt_id: CHEBI:45317 alt_id: CHEBI:50165 def: "A gamma-glutamyl phosphate that has formula C5H10NO7P." [] synonym: "(2R)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "5-oxo-5-(phosphonooxy)-D-norvaline" RELATED [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "D-gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "GAMMA-GLUTAMYL PHOSPHATE" RELATED [PDBeChem:] synonym: "InChI=1/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m1/s1/f/h8,10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJRXVIJAERNUIP-BDGUEXSHDF" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: PDBeChem:RGP "PDBeChem" is_a: CHEBI:50164 ! gamma-glutamyl phosphate relationship: is_enantiomer_of CHEBI:17798 ! L-gamma-glutamyl phosphate [Term] id: CHEBI:50168 name: 3-hydroxypregnan-20-one def: "A 3-hydroxy steroid that has formula C21H34O2." [] synonym: "3-hydroxypregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-SRJHXTLLBG" RELATED InChIKey [ChEBI:] xref: Beilstein:10478053 "Beilstein Registry Number" is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:50169 name: 3alpha-hydroxy-5alpha-pregnan-20-one alt_id: CHEBI:32924 alt_id: CHEBI:34347 alt_id: CHEBI:448726 def: "A 3-hydroxy-5alpha-pregnan-20-one that has formula C21H34O2." [] synonym: "(3alpha,5alpha)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "allopregnan-3alpha-ol-20-one" RELATED [ChemIDplus:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-SYBPFIFIBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3211363 "Beilstein Registry Number" xref: ChemIDplus:516-54-1 "CAS Registry Number" xref: KEGG COMPOUND:516-54-1 "CAS Registry Number" xref: NIST Chemistry WebBook:516-54-1 "CAS Registry Number" is_a: CHEBI:50170 ! 3-hydroxy-5alpha-pregnan-20-one [Term] id: CHEBI:5017 name: ferredoxin def: "A protein containing more than one iron and acid-labile sulfur, that displays electron-transfer activity but not classical enzyme function." [] synonym: "ferredoxin" EXACT IUPAC_NAME [IUPAC:] synonym: "Ferredoxin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:9040-09-9 "CAS Registry Number" xref: KEGG COMPOUND:C01695 "KEGG COMPOUND" is_a: CHEBI:35135 ! iron-sulfur protein [Term] id: CHEBI:50170 name: 3-hydroxy-5alpha-pregnan-20-one def: "A 3-hydroxypregnan-20-one that has formula C21H34O2." [] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2" RELATED SMILES [ChEBI:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-JJYAXCJVBC" RELATED InChIKey [ChEBI:] xref: Beilstein:4785658 "Beilstein Registry Number" is_a: CHEBI:50168 ! 3-hydroxypregnan-20-one relationship: has_parent_hydride CHEBI:20656 ! 5alpha-pregnane [Term] id: CHEBI:50171 name: 3-hydroxy-5beta-pregnan-20-one def: "A 3-hydroxypregnan-20-one that has formula C21H34O2." [] synonym: "3-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2" RELATED SMILES [ChEBI:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AURFZBICLPNKBZ-IYEURWCSBO" RELATED InChIKey [ChEBI:] xref: Beilstein:4785659 "Beilstein Registry Number" is_a: CHEBI:50168 ! 3-hydroxypregnan-20-one relationship: has_parent_hydride CHEBI:20674 ! 5beta-pregnane [Term] id: CHEBI:50172 name: acitretin synonym: "[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHUNBGSDBOWDMA-QWOVJGMICX" RELATED InChIKey [ChEBI:] is_a: CHEBI:26537 ! retinoid [Term] id: CHEBI:50173 name: all-trans-acitretin alt_id: CHEBI:269652 def: "An acitretin that has formula C21H26O3." [] synonym: "(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid" RELATED [ChemIDplus:] synonym: "acitretin" RELATED INN [KEGG DRUG:] synonym: "Acitretina" RELATED [ChemIDplus:] synonym: "Acitretine" RELATED [ChemIDplus:] synonym: "Acitretinum" RELATED [ChemIDplus:] synonym: "all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid" RELATED INN [ChemIDplus:] synonym: "C21H26O3" RELATED FORMULA [KEGG DRUG:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "Etretin" RELATED [ChemIDplus:] synonym: "InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHUNBGSDBOWDMA-CDPNKHFKDR" RELATED InChIKey [ChEBI:] synonym: "Neotigason" RELATED BRAND_NAME [ChEBI:] synonym: "Soriatane" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:2458933 "Beilstein Registry Number" xref: ChemIDplus:55079-83-9 "CAS Registry Number" xref: DrugBank:DB00459 "DrugBank" xref: KEGG DRUG:D02754 "KEGG DRUG" xref: Patent:DE2414619 "Patent" xref: Patent:US4105681 "Patent" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26537 ! retinoid is_a: CHEBI:50172 ! acitretin relationship: has_role CHEBI:50176 ! keratolytic drug [Term] id: CHEBI:50174 name: 2Z-acitretin def: "An acitretin that has formula C21H26O3." [] synonym: "(2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C/C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHUNBGSDBOWDMA-UZLJJVSQDX" RELATED InChIKey [ChEBI:] xref: Beilstein:3037158 "Beilstein Registry Number" is_a: CHEBI:50172 ! acitretin [Term] id: CHEBI:50175 name: 2Z,4Z-acitretin def: "An acitretin that has formula C21H26O3." [] synonym: "(2Z,4Z,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C/C(C)=C\\C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7-,11-10+,14-8+,15-12-/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHUNBGSDBOWDMA-JWVBWUGMDX" RELATED InChIKey [ChEBI:] xref: Beilstein:3037157 "Beilstein Registry Number" is_a: CHEBI:50172 ! acitretin [Term] id: CHEBI:50176 name: keratolytic drug is_a: CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:50177 name: dermatologic drug def: "A drug used to treat or prevent skin disorders or for the routine care of skin." [] synonym: "dermatologic agent" RELATED [ChEBI:] synonym: "dermatologic drugs" RELATED [ChEBI:] synonym: "dermatological agent" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50178 name: chloroquine sulfate def: "An alkaloid sulfate salt that has formula C18H28ClN3O4S." [] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "C18H26ClN3.H2O4S" RELATED FORMULA [ChEBI:] synonym: "C18H28ClN3O4S" RELATED FORMULA [ChemIDplus:] synonym: "Chloroquin sulfate" RELATED [ChemIDplus:] synonym: "Chloroquine sulphate" RELATED [ChemIDplus:] synonym: "Chlorquine sulfate" RELATED [ChemIDplus:] synonym: "InChI=1/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)/fC18H26ClN3.O4S.2H/h21H;;;/q;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJPWHUOVKVKBQB-JXUOSSTQCX" RELATED InChIKey [ChEBI:] synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nivaquine" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:132-73-0 "CAS Registry Number" xref: DrugBank:DB00608 "DrugBank" is_a: CHEBI:38013 ! alkaloid sulfate salt relationship: has_part CHEBI:3638 ! chloroquine [Term] id: CHEBI:50179 name: metallotexaphyrin synonym: "metallotexaphyrin" EXACT [Patent:] synonym: "metallotexaphyrins" RELATED [ChEBI:] xref: Patent:EP1576015 "Patent" xref: Patent:US2007287829 "Patent" is_a: CHEBI:50181 ! texaphyrin [Term] id: CHEBI:50181 name: texaphyrin def: "A class of synthetic expanded porphyrins with a 22 pi-electron aromatic system. They are named after the state of Texas where these compounds were first synthesised." [] synonym: "texaphyrins" RELATED [ChEBI:] synonym: "Texas-size porphyrins" RELATED [ChEBI:] is_a: CHEBI:47884 ! expanded porphyrin [Term] id: CHEBI:50182 name: 3,3'-diindolylmethane alt_id: CHEBI:486903 def: "An indole that has formula C17H14N2." [] synonym: "3,3'-methylenebis(1H-indole)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-methylenebis-1H-indole" RELATED [ChemIDplus:] synonym: "bis-1H-indol-3-ylmethane" RELATED [ChEBI:] synonym: "C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C17H14N2" RELATED FORMULA [ChemIDplus:] synonym: "DIM" RELATED [ChEBI:] synonym: "InChI=1/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFTRKSBEFQDZKX-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:223072 "Beilstein Registry Number" xref: ChemIDplus:1968-05-4 "CAS Registry Number" xref: CiteXplore:12665522 "PubMed citation" is_a: CHEBI:24828 ! indoles relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50183 ! P450 inhibitor [Term] id: CHEBI:50183 name: P450 inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50184 name: ion transport inhibitor def: "A compound which inhibits the movement of an ion across an energy-transducing cell membrane." [] synonym: "ion transport inhibitors" RELATED [ChEBI:] synonym: "ion-transport inhibitor" RELATED [ChEBI:] synonym: "ion-transport inhibitors" RELATED [ChEBI:] is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:50185 name: fatty acid synthesis inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50186 name: pamoic acid alt_id: CHEBI:394106 def: "A dicarboxylic acid that has formula C23H16O6." [] synonym: "4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)" RELATED [ChemIDplus:] synonym: "4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)" RELATED [ChemIDplus:] synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H16O6" RELATED FORMULA [ChemIDplus:] synonym: "Embonic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/f/h26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJNZVDCPSBLRP-SKKVRFOWCD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "Pamosaeure" RELATED [ChemIDplus:] xref: Beilstein:901319 "Beilstein Registry Number" xref: ChemIDplus:130-85-8 "CAS Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:36106 ! 2-naphthoic acid relationship: is_conjugate_acid_of CHEBI:50187 ! pamoate(2-) [Term] id: CHEBI:50187 name: pamoate(2-) def: "A dicarboxylate that has formula C23H14O6." [] synonym: "4,4'-methylenebis(3-hydroxy-2-naphthoate)" RELATED [ChEBI:] synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H14O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2/fC23H14O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLJNZVDCPSBLRP-DZDUGSDUCY" RELATED InChIKey [ChEBI:] synonym: "Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3917704 "Beilstein Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:50186 ! pamoic acid [Term] id: CHEBI:50188 name: provitamin is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:50189 name: deptropine alt_id: CHEBI:599499 def: "An annulene that has formula C23H27NO." [] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H27NO" RELATED FORMULA [ChemIDplus:] synonym: "CN1C2CCC1CC(C2)OC3c4ccccc4CCc5ccccc35" RELATED SMILES [ChEBI:] synonym: "deptropina" RELATED INN [ChemIDplus:] synonym: "deptropine" RELATED INN [ChemIDplus:] synonym: "deptropinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWPODSUQWXAZNC-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:1437981 "Beilstein Registry Number" xref: ChemIDplus:604-51-3 "CAS Registry Number" is_a: CHEBI:33662 ! annulene is_a: CHEBI:38295 ! azabicycloalkane relationship: has_role CHEBI:50370 ! parasympatholytic [Term] id: CHEBI:50190 name: deptropine citrate def: "A citrate salt that has formula C29H35NO8." [] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CN1C2CCC1CC(C2)OC3c4ccccc4CCc5ccccc35" RELATED SMILES [ChEBI:] synonym: "Brontina" RELATED [ChemIDplus:] synonym: "C23H27NO.C6H8O7" RELATED FORMULA [ChemIDplus:] synonym: "C29H35NO8" RELATED FORMULA [ChEBI:] synonym: "Deptrin" RELATED [ChemIDplus:] synonym: "Dibenzheptropine citrate" RELATED [ChemIDplus:] synonym: "InChI=1/C23H27NO.C6H8O7/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,18-20,23H,10-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/fC23H27NO.C6H5O7.3H/q;-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHQGYMXXKZPWOI-GFOGAAEJCA" RELATED InChIKey [ChEBI:] xref: Beilstein:4106261 "Beilstein Registry Number" xref: ChemIDplus:2169-75-7 "CAS Registry Number" is_a: CHEBI:50744 ! citrate salt relationship: has_part CHEBI:50189 ! deptropine [Term] id: CHEBI:50191 name: trideoxyhexose synonym: "trideoxyhexose" EXACT [ChEBI:] synonym: "trideoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:50192 name: 1,4-benzoquinone imine def: "A quinone imine that has formula C6H5NO." [] synonym: "1,4-Benzoquinoneimine" RELATED BRAND_NAME [ChemIDplus:] synonym: "4-iminocyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=WELKBINNNXKQQS-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "p-Benzoquinone imine" RELATED [ChemIDplus:] synonym: "p-benzoquinone monoimine" RELATED [IUPAC:] xref: Beilstein:1851461 "Beilstein Registry Number" xref: ChemIDplus:3009-34-5 "CAS Registry Number" is_a: CHEBI:50193 ! quinone imine relationship: has_functional_parent CHEBI:16509 ! 1,4-benzoquinone [Term] id: CHEBI:50193 name: quinone imine def: "An imine formed formally from a quinone by replacement of one or more atoms of quinonoid oxygen by =NH or =NR." [] synonym: "quinone imines" RELATED [ChEBI:] synonym: "quinoneimine" RELATED [ChEBI:] synonym: "quinoneimines" RELATED [ChEBI:] is_a: CHEBI:24783 ! imine [Term] id: CHEBI:50194 name: pefloxacin mesylate def: "A methanesulfonate salt that has formula C17H20FN3O3.CH4SO3." [] synonym: "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "C17H20FN3O3.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C18H24FN3SO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)/fC17H20FN3O3.CH3O3S.H/h23H;;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQQSBEDKMRHYME-VRFYPRMICV" RELATED InChIKey [ChEBI:] synonym: "pefloxacin mesilate" RELATED INN [ChEBI:] synonym: "Pefloxacin methanesulfonate" RELATED [DrugBank:] synonym: "Perti" RELATED BRAND_NAME [ChEBI:] xref: Beilstein:4092574 "Beilstein Registry Number" xref: ChemIDplus:70458-95-6 "CAS Registry Number" xref: DrugBank:DB00487 "DrugBank" xref: KEGG DRUG:D02307 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:50199 ! pefloxacin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:50196 name: dihydroxybenzaldehyde synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22698 ! benzaldehydes [Term] id: CHEBI:50197 name: 2,3-dihydroxybenzaldehyde alt_id: CHEBI:39754 alt_id: CHEBI:50195 alt_id: CHEBI:584592 def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "2,3-DIHYDROXYBENZALDEHYDE" EXACT [PDBeChem:] synonym: "2,3-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dihydroxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXWOUPGDGMCKGT-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "o-pyrocatechualdehyde" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2041781 "Beilstein Registry Number" xref: ChemIDplus:24677-78-9 "CAS Registry Number" xref: Gmelin:464793 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24677-78-9 "CAS Registry Number" xref: PDBeChem:23A "PDBeChem" is_a: CHEBI:50196 ! dihydroxybenzaldehyde [Term] id: CHEBI:50198 name: 2,4-dihydroxybenzaldehyde alt_id: CHEBI:491487 def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "2,4-Dihydroxybenzaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-formylresorcinol" RELATED [ChemIDplus:] synonym: "4-hydroxysalicylaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "beta-resorcaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcylic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUNJCFABHJZSKB-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:878548 "Beilstein Registry Number" xref: ChemIDplus:95-01-2 "CAS Registry Number" xref: Gmelin:218304 "Gmelin Registry Number" xref: NIST Chemistry WebBook:95-01-2 "CAS Registry Number" is_a: CHEBI:50196 ! dihydroxybenzaldehyde [Term] id: CHEBI:50199 name: pefloxacin alt_id: CHEBI:111474 def: "A quinolone that has formula C17H20FN3O3." [] synonym: "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20FN3O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHFYDNQZQSQIAI-MPIMZMORCG" RELATED InChIKey [ChEBI:] synonym: "Labocton" RELATED BRAND_NAME [ChEBI:] synonym: "pefloxacin" RELATED INN [ChemIDplus:] synonym: "Pefloxacine" RELATED [ChemIDplus:] synonym: "pefloxacino" RELATED INN [ChemIDplus:] synonym: "pefloxacinum" RELATED INN [ChemIDplus:] synonym: "PFLX" RELATED [DrugBank:] xref: Beilstein:567618 "Beilstein Registry Number" xref: ChemIDplus:70458-92-3 "CAS Registry Number" xref: DrugBank:DB00487 "DrugBank" xref: KEGG DRUG:D02306 "KEGG DRUG" xref: Patent:DE2840910 "Patent" xref: Patent:US4292317 "Patent" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:5020 name: ferricyanide def: "An iron coordination entity that has formula C6FeN6." [] synonym: "[Fe(CN)6](3-)" RELATED [IUPAC:] synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "ferric hexacyanide" RELATED [ChemIDplus:] synonym: "Ferricyanide" EXACT [KEGG COMPOUND:] synonym: "hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacyanoferrate III" RELATED [ChemIDplus:] synonym: "hexacyanoferrate(3-)" RELATED [IUPAC:] synonym: "Hexacyanoferrate(III)" RELATED [KEGG COMPOUND:] synonym: "Hexazyanoferrat(III)" RELATED [ChEBI:] synonym: "InChI=1/6CN.Fe/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CRWNKXHVYMVLCY-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: ChemIDplus:13408-62-3 "CAS Registry Number" xref: Gmelin:3975 "Gmelin Registry Number" xref: KEGG COMPOUND:13408-62-3 "CAS Registry Number" xref: KEGG COMPOUND:C00324 "KEGG COMPOUND" xref: MolBase:79 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:50201 name: (R)-naringenin alt_id: CHEBI:605673 def: "A naringenin that has formula C15H12O5." [] synonym: "(+)-(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:] synonym: "(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTVWIRXFELQLPI-CYBMUJFWBK" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)[C@H]1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] xref: Beilstein:90700 "Beilstein Registry Number" is_a: CHEBI:50202 ! naringenin relationship: is_enantiomer_of CHEBI:17846 ! (S)-naringenin [Term] id: CHEBI:50202 name: naringenin alt_id: CHEBI:142646 alt_id: CHEBI:604270 def: "A trihydroxyflavanone that has formula C15H12O5." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FTVWIRXFELQLPI-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1" RELATED SMILES [ChEBI:] xref: Beilstein:280888 "Beilstein Registry Number" is_a: CHEBI:38739 ! trihydroxyflavanone [Term] id: CHEBI:50204 name: 3,5-dihydroxybenzaldehyde def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "3,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HAQLHRYUDBKTJG-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:1930147 "Beilstein Registry Number" xref: ChemIDplus:26153-38-8 "CAS Registry Number" is_a: CHEBI:50196 ! dihydroxybenzaldehyde [Term] id: CHEBI:50205 name: 3,4-dihydroxybenzaldehyde alt_id: CHEBI:467519 def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "1,2-dihydroxy-4-formylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxybenzenecarbonal" RELATED [NIST Chemistry WebBook:] synonym: "4-formyl-1,2-benzenediol" RELATED [NIST Chemistry WebBook:] synonym: "4-formyl-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "[H]C(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=IBGBGRVKPALMCQ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "protocatechualdehyde" RELATED [ChemIDplus:] synonym: "protocatechuic aldehyde" RELATED [NIST Chemistry WebBook:] xref: Beilstein:774381 "Beilstein Registry Number" xref: ChemIDplus:139-85-5 "CAS Registry Number" xref: Gmelin:123001 "Gmelin Registry Number" xref: NIST Chemistry WebBook:139-85-5 "CAS Registry Number" is_a: CHEBI:50196 ! dihydroxybenzaldehyde [Term] id: CHEBI:50206 name: 2,6-dihydroxybenzaldehyde def: "A dihydroxybenzaldehyde that has formula C7H6O3." [] synonym: "2,6-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1c(O)cccc1O" RELATED SMILES [ChEBI:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGXAGETVRDOQFP-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:2081489 "Beilstein Registry Number" xref: ChemIDplus:387-46-2 "CAS Registry Number" is_a: CHEBI:50196 ! dihydroxybenzaldehyde [Term] id: CHEBI:50207 name: sophoraflavanone B alt_id: CHEBI:464628 alt_id: CHEBI:545384 alt_id: CHEBI:602643 def: "A trihydroxyflavanone having the hydroxy groups at the 4'-, 5- and 7-positions." [] synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one" RELATED [IUBMB:] synonym: "(-)-(2S)-8-dimethylallylnaringenin" RELATED [IUBMB:] synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-8-dimethylallylnaringenin" RELATED [ChEBI:] synonym: "C20H20O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPEPZZAVFJPLNZ-SFHVURJKBX" RELATED InChIKey [ChEBI:] xref: Beilstein:5611472 "Beilstein Registry Number" xref: ChEBI:LMPK12140279 "LIPID MAPS instance" is_a: CHEBI:38739 ! trihydroxyflavanone relationship: has_functional_parent CHEBI:17846 ! (S)-naringenin relationship: is_conjugate_acid_of CHEBI:58812 ! sophoraflavanone B(1-) [Term] id: CHEBI:50208 name: leachianone G alt_id: CHEBI:581746 def: "A tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions." [] synonym: "(-)-(2S)-2'-hydroxy-8-dimethylallylnaringenin" RELATED [IUBMB:] synonym: "(-)-(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-2-enyl)-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB:] synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBOYLFNGTSLAAZ-SFHVURJKBH" RELATED InChIKey [ChEBI:] xref: Beilstein:8514668 "Beilstein Registry Number" xref: LIPID MAPS:LMPK12140490 "LIPID MAPS instance" is_a: CHEBI:38742 ! tetrahydroxyflavanone relationship: has_functional_parent CHEBI:17846 ! (S)-naringenin relationship: is_conjugate_acid_of CHEBI:58813 ! leachianone G(1-) [Term] id: CHEBI:50209 name: sophoraflavanone G alt_id: CHEBI:491228 def: "A tetrahydroxyflavanone that has formula C25H28O6." [] synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](CC=C(C)C)(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C25H28O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRYVAQQLDYTHCL-CMJOXMDJBK" RELATED InChIKey [ChEBI:] xref: Beilstein:8594725 "Beilstein Registry Number" is_a: CHEBI:38742 ! tetrahydroxyflavanone relationship: has_functional_parent CHEBI:17846 ! (S)-naringenin [Term] id: CHEBI:50210 name: 7-methyl-GTP def: "A guanosine 5'-phosphate that has formula C11H18N5O14P3." [] synonym: "7-methylguanosine 5'-(trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methylguanosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "7-methylguanosine triphosphate" RELATED [ChemIDplus:] synonym: "C11H18N5O14P3" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/t4-,6-,7-,10-/m1/s1/f/h14,20,23,25H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DKVRNHPCAOHRSI-REYDLWLXDF" RELATED InChIKey [ChEBI:] synonym: "m(7)GTP" RELATED [ChemIDplus:] xref: Beilstein:4083086 "Beilstein Registry Number" xref: ChemIDplus:26554-26-7 "CAS Registry Number" is_a: CHEBI:37121 ! guanosine 5'-phosphate relationship: has_functional_parent CHEBI:15996 ! GTP relationship: is_conjugate_base_of CHEBI:50226 ! 7-methyl-GTP(1+) [Term] id: CHEBI:50211 name: retinol alt_id: CHEBI:15037 alt_id: CHEBI:26538 def: "A retinoid that has formula C20H30O." [] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIPGXGPPPQFEQ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] is_a: CHEBI:26537 ! retinoid [Term] id: CHEBI:50212 name: pizotifen synonym: "CN1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FIADGNVRKBPQEU-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:50219 ! benzocycloheptathiophene relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:50213 name: pizotifen malate is_a: CHEBI:26151 ! piperidines relationship: has_part CHEBI:50212 ! pizotifen relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:50214 name: pizotifen maleate synonym: "InChI=1/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/fC19H22NS.C4H3O4/h20H;5H/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGYSHFFKUHGBIK-GCURUZBVDX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C([O-])=O.C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:] is_a: CHEBI:26151 ! piperidines relationship: has_part CHEBI:50318 ! pizotifen(1+) [Term] id: CHEBI:50215 name: dihydrocarveol def: "A p-menthane monoterpenoid that has formula C10H18O." [] synonym: "1,6-Dihydrocarveol" RELATED [ChemIDplus:] synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanol" RELATED [ChemIDplus:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropenylcyclohexanol" RELATED [ChEBI:] synonym: "5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "C10H18O" RELATED FORMULA [ChemIDplus:] synonym: "CC1CCC(CC1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2205768 "Beilstein Registry Number" xref: ChemIDplus:619-01-2 "CAS Registry Number" xref: NIST Chemistry WebBook:619-01-2 "CAS Registry Number" is_a: CHEBI:25186 ! p-menthane monoterpenoid [Term] id: CHEBI:50217 name: selegiline alt_id: CHEBI:104652 def: "A phenethylamine alkaloid that has formula C13H17N." [] synonym: "C13H17N" RELATED FORMULA [ChEBI:] synonym: "CC(Cc1ccccc1)N(C)CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MEZLKOACVSPNER-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "selegilina" RELATED INN [ChEBI:] synonym: "selegiline" RELATED INN [ChEBI:] synonym: "selegilinum" RELATED INN [ChEBI:] xref: Beilstein:2092580 "Beilstein Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38605 ! phenethylamine alkaloid relationship: is_conjugate_base_of CHEBI:51099 ! selegiline(1+) [Term] id: CHEBI:50218 name: phosphodiesterase inhibitor def: "Compound which inhibits or antagonizes the biosynthesis or actions of phosphodiesterases." [] synonym: "phosphodiesterase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50219 name: benzocycloheptathiophene def: "benzocycloheptathiophenes" [] synonym: "benzocycloheptathiophene" EXACT [ChEBI:] synonym: "benzocycloheptathiophenes" RELATED [ChEBI:] is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:5022 name: ferricytochrome b synonym: "Ferricytochrome b" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06260 "KEGG COMPOUND" is_a: CHEBI:15719 ! ferricytochrome is_a: CHEBI:38551 ! cytochrome b relationship: has_part CHEBI:36144 ! ferriheme b [Term] id: CHEBI:50220 name: malate salt def: "Salts of malic acid." [] synonym: "malate salt" EXACT [ChEBI:] synonym: "malate salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:50221 name: maleate salt def: "Salts from maleic acid." [] synonym: "maleate salt" EXACT [ChEBI:] synonym: "maleate salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:50223 name: (+)-dexrazoxane def: "A razoxane that has formula C11H16N4O4." [] synonym: "(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione" RELATED [ChemIDplus:] synonym: "(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane" RELATED [ChemIDplus:] synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N4O4" RELATED FORMULA [DrugBank:] synonym: "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "dexrazoxane" RELATED INN [ChemIDplus:] synonym: "dexrazoxano" RELATED INN [ChemIDplus:] synonym: "dexrazoxanum" RELATED INN [ChemIDplus:] synonym: "Dextrorazoxane" RELATED [DrugBank:] synonym: "InChI=1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=BMKDZUISNHGIBY-QVMQBSIXDF" RELATED InChIKey [ChEBI:] xref: Beilstein:6658412 "Beilstein Registry Number" xref: Beilstein:8441732 "Beilstein Registry Number" xref: ChemIDplus:24584-09-6 "CAS Registry Number" xref: DrugBank:DB00380 "DrugBank" xref: KEGG DRUG:D03730 "KEGG DRUG" is_a: CHEBI:50225 ! razoxane [Term] id: CHEBI:50224 name: dexrazoxane hydrochloride def: "A hydrochloride that has formula C11H17ClN4O4." [] synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "C11H17ClN4O4" RELATED FORMULA [ChEBI:] synonym: "Cardioxane" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1/fC11H16N4O4.Cl.H/h12-13H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIFMNMPSIYHKDN-BQVWRPSJDC" RELATED InChIKey [ChEBI:] synonym: "Totect" RELATED BRAND_NAME [ChemIDplus:] synonym: "Zinecard" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:11305963 "Beilstein Registry Number" xref: ChemIDplus:149003-01-0 "CAS Registry Number" xref: DrugBank:DB00380 "DrugBank" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:50223 ! (+)-dexrazoxane relationship: has_role CHEBI:35554 ! cardiovascular drug relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:50225 name: razoxane alt_id: CHEBI:554214 def: "A N-alkylpiperazine that has formula C11H16N4O4." [] synonym: "(+,-)-1,2-Bis(3,5-dioxopiperazine-1-yl)propane" RELATED [ChemIDplus:] synonym: "4,4'-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N4O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=BMKDZUISNHGIBY-BAINRFMOCN" RELATED InChIKey [ChEBI:] synonym: "razoxana" RELATED INN [ChemIDplus:] synonym: "razoxane" RELATED INN [ChemIDplus:] synonym: "razoxanum" RELATED INN [ChemIDplus:] xref: ChemIDplus:21416-87-5 "CAS Registry Number" xref: Patent:DE1941564 "Patent" is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:50226 name: 7-methyl-GTP(1+) def: "A guanosine 5'-phosphate that has formula C11H19N5O14P3." [] synonym: "7-methylguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19N5O14P3" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1/fC11H19N5O14P3/h14,20-21,23,25H,12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKVRNHPCAOHRSI-QFQKFUFBDO" RELATED InChIKey [ChEBI:] xref: Beilstein:4081212 "Beilstein Registry Number" is_a: CHEBI:37121 ! guanosine 5'-phosphate relationship: is_conjugate_acid_of CHEBI:50210 ! 7-methyl-GTP [Term] id: CHEBI:50228 name: azomethine is_a: CHEBI:33272 ! ketimine [Term] id: CHEBI:50229 name: Schiff base def: "An imine bearing a hydrocarbyl group on the nitrogen atom R2C=NR' (R' =/= H)." [] synonym: "Schiff base" EXACT IUPAC_NAME [IUPAC:] synonym: "Schiff bases" RELATED [IUPAC:] synonym: "Schiff's base" RELATED [IUPAC:] synonym: "Schiff's bases" RELATED [IUPAC:] is_a: CHEBI:24783 ! imine [Term] id: CHEBI:50231 name: 4,4'-propane-1,3-diyldipiperazine-2,6-dione def: "A N-alkylpiperazine that has formula C11H16N4O4." [] synonym: "4,4'-propane-1,3-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N4O4" RELATED FORMULA [ChEBI:] synonym: "ICRF-161" RELATED [ChEBI:] synonym: "InChI=1/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLGQIXNQPPIMQK-BAINRFMOCM" RELATED InChIKey [ChEBI:] synonym: "O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1" RELATED SMILES [ChEBI:] xref: Beilstein:819231 "Beilstein Registry Number" is_a: CHEBI:46845 ! N-alkylpiperazine relationship: has_role CHEBI:50750 ! topoisomerase II inhibitor [Term] id: CHEBI:50232 name: (+)-neoisodihydrocarveol alt_id: CHEBI:156 alt_id: CHEBI:50230 def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1R,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1S,2R,4R)-Neoiso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1S,2R,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-IVZWLZJFBY" RELATED InChIKey [ChEBI:] xref: Beilstein:4840343 "Beilstein Registry Number" xref: KEGG COMPOUND:C11400 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090035 "LIPID MAPS instance" is_a: CHEBI:50215 ! dihydrocarveol relationship: is_enantiomer_of CHEBI:153 ! (-)-neoisodihydrocarveol [Term] id: CHEBI:50233 name: (+)-isodihydrocarveol alt_id: CHEBI:161 alt_id: CHEBI:50227 def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1S,2S,4R)-Iso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1S,2S,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-AEJSXWLSBN" RELATED InChIKey [ChEBI:] xref: Beilstein:2553476 "Beilstein Registry Number" xref: KEGG COMPOUND:C11399 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090034 "LIPID MAPS instance" is_a: CHEBI:50215 ! dihydrocarveol relationship: is_enantiomer_of CHEBI:150 ! (-)-isodihydrocarveol [Term] id: CHEBI:50235 name: (+)-dihydrocarveol alt_id: CHEBI:162 alt_id: CHEBI:50216 def: "A dihydrocarveol that has formula C10H18O." [] synonym: "(1S,2S,4S)-Dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "(1S,2S,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCZYMFUWVJCLI-GUBZILKMBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2325089 "Beilstein Registry Number" xref: KEGG COMPOUND:C11413 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090038 "LIPID MAPS instance" is_a: CHEBI:50215 ! dihydrocarveol relationship: is_enantiomer_of CHEBI:149 ! (-)-dihydrocarveol [Term] id: CHEBI:50236 name: trimercury(2+) def: "A mercury cation that has formula Hg3." [] synonym: "[Hg+][Hg][Hg+]" RELATED SMILES [ChEBI:] synonym: "Hg3" RELATED FORMULA [ChEBI:] synonym: "Hg3(2+)" RELATED [IUPAC:] synonym: "InChI=1/3Hg/q;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDBOWILBZCIIPN-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "trimercury cation" RELATED [ChEBI:] synonym: "trimercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "trimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:773693 "Gmelin Registry Number" is_a: CHEBI:25197 ! mercury cation [Term] id: CHEBI:50237 name: tetramercury(2+) def: "A mercury cation that has formula Hg4." [] synonym: "[Hg+][Hg][Hg][Hg+]" RELATED SMILES [ChEBI:] synonym: "Hg4" RELATED FORMULA [ChEBI:] synonym: "Hg4(2+)" RELATED [IUPAC:] synonym: "InChI=1/4Hg/q;;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTXZHDVTZMYWTN-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "tetramercury cation" RELATED [ChEBI:] synonym: "tetramercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:984612 "Gmelin Registry Number" is_a: CHEBI:25197 ! mercury cation [Term] id: CHEBI:50238 name: 4-isopropenyl-7-methyloxepan-2-one def: "An epsilon-lactone that has formula C10H16O2." [] synonym: "7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNWZWUWUDAGNJB-UHFFFAOYAM" RELATED InChIKey [ChEBI:] is_a: CHEBI:50239 ! epsilon-lactone [Term] id: CHEBI:50239 name: epsilon-lactone synonym: "epsilon-lactones" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:50240 name: pralidoxime mesylate def: "A pyridinium salt that has formula C8H12N2SO4." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N2O.CH3SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C8H12N2SO4" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/fC7H9N2O.CH3O3S/h10H;/q+1;-1/b8-6+;" RELATED InChI [ChEBI:] synonym: "InChIKey=WWZYJJGFUIAWNW-LSZLOKIGDI" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00733 "DrugBank" xref: KEGG DRUG:154-97-2 "CAS Registry Number" xref: KEGG DRUG:D05590 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt is_a: CHEBI:38188 ! pyridinium salt relationship: has_part CHEBI:8354 ! pralidoxime relationship: has_role CHEBI:38323 ! cholinergic drug relationship: has_role CHEBI:50241 ! cholinesterase reactivator [Term] id: CHEBI:50241 name: cholinesterase reactivator def: "A drug used to reverse the inactivation of cholinesterase caused by organophosphates or sulfonates." [] synonym: "cholinesterase reactivators" RELATED [ChEBI:] is_a: CHEBI:50242 ! enzyme reactivator [Term] id: CHEBI:50242 name: enzyme reactivator def: "Compound which restore enzymatic activity by removing an inhibitory group bound to the reactive site of the enzyme." [] synonym: "enzyme reactivators" RELATED [ChEBI:] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:50243 name: 7-isopropyl-4-methyloxepan-2-one def: "An epsilon-lactone that has formula C10H18O2." [] synonym: "4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-7-isopropyl-2-oxepanone" RELATED [ChemIDplus:] synonym: "6-hydroxy-3,7-dimethylcaprylic acid epsilon-lactone" RELATED [ChemIDplus:] synonym: "6-hydroxy-3,7-dimethyloctanoic acid lactone" RELATED [ChemIDplus:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GGAXPLCKKANQED-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:81481 "Beilstein Registry Number" xref: ChemIDplus:499-54-7 "CAS Registry Number" is_a: CHEBI:50239 ! epsilon-lactone [Term] id: CHEBI:50244 name: (1R,2R,4S)-limonene-1,2-diol def: "A limonene-1,2-diol that has formula C10H18O2." [] synonym: "(1R,2R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,4S)-4-isopropenyl-1-methylcyclohexane-1,2-diol" RELATED [ChEBI:] synonym: "(1R,2R,4S)-menth-8-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKZWTZTZWGWEGE-IVZWLZJFBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3195724 "Beilstein Registry Number" is_a: CHEBI:17219 ! limonene-1,2-diol relationship: is_enantiomer_of CHEBI:18515 ! (1S,2S,4R)-limonene-1,2-diol [Term] id: CHEBI:50245 name: (1R,4S)-1-hydroxylimonen-2-one def: "A 1-hydroxylimonen-2-one that has formula C10H16O2." [] synonym: "(1R,4S)-1-hydroxy-2-oxolimonene" RELATED [ChEBI:] synonym: "(1R,4S)-1-hydroxymenth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5S)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5S)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEQLRDRDFLXSHY-WCBMZHEXBC" RELATED InChIKey [ChEBI:] is_a: CHEBI:50246 ! 1-hydroxylimonen-2-one relationship: is_enantiomer_of CHEBI:38249 ! (1S,4R)-1-hydroxylimonen-2-one [Term] id: CHEBI:50246 name: 1-hydroxylimonen-2-one def: "An alpha-oxyketone that has formula C10H16O2." [] synonym: "1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JEQLRDRDFLXSHY-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:6288974 "Beilstein Registry Number" is_a: CHEBI:25040 ! limonene monoterpenoid is_a: CHEBI:52396 ! alpha-oxyketone [Term] id: CHEBI:50247 name: antidote def: "Agent counteracting or neutralizing the action of poisons." [] synonym: "antidotes" RELATED [ChEBI:] is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI:50248 name: hematologic agent def: "Drug that acts on blood and blood-forming organs and those that affect the hemostatic system." [] synonym: "hematologic agents" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50249 name: anticoagulant def: "An agent that prevents blood clotting." [] synonym: "anticoagulante" RELATED [ChEBI:] synonym: "anticoagulants" RELATED [ChEBI:] is_a: CHEBI:50248 ! hematologic agent [Term] id: CHEBI:50250 name: (4R,7S)-7-isopropyl-4-methyloxepan-2-one def: "A 7-isopropyl-4-methyloxepan-2-one that has formula C10H16O2." [] synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4R,7S)-4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "(4R-trans)-7-isopropyl-4-methyloxepan-2-one" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGAXPLCKKANQED-BDAKNGLRBE" RELATED InChIKey [ChEBI:] xref: Beilstein:4840659 "Beilstein Registry Number" xref: ChemIDplus:68330-67-6 "CAS Registry Number" is_a: CHEBI:50243 ! 7-isopropyl-4-methyloxepan-2-one [Term] id: CHEBI:50251 name: (4R,7R)-7-isopropyl-4-methyloxepan-2-one def: "A 7-isopropyl-4-methyloxepan-2-one that has formula C10H16O2." [] synonym: "(4R,7R)-4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4R,7R)-4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@@H](OC(=O)C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGAXPLCKKANQED-RKDXNWHRBF" RELATED InChIKey [ChEBI:] xref: Beilstein:5477031 "Beilstein Registry Number" is_a: CHEBI:50243 ! 7-isopropyl-4-methyloxepan-2-one [Term] id: CHEBI:50252 name: octacontaboron def: "An elemental boron that has formula B80." [] synonym: "[B]1234[B]567[B]89%10[B]%11%12%13[B]%14%15%16[B]11([B]%17%18%19[B]%20%21%22[B]22%23[B]%24%25%26[B]%27%28%29[B]55([B]%30%31%32[B]88%33[B]%34%35%36[B]%37%38%39[B]%11%11([B]%40%41%42[B]%14%14%43[B]%44%45%46[B]%17%17([B]%47%48%49[B]%50%51%52[B]%20%20([B]%53%54%55[B]%24%24([B]%56%57%58[B]%27%27%59[B]%60%61%62[B]%30%30([B]%63%64%65[B]%34%34([B]%66%67%68[B]%37%37%69[B]%70%71%72[B]%40%40([B]%73%74%75[B]%44%44([B]%47%47%76[B]%77%78%79[B]%80%81%82[B]%50%50([B]%53%53%83[B]%84%85%86[B]%56%56([B]%87%88%89[B]%60%60([B]%63%63%90[B]%91%92%93[B]%66%66([B]%94%95%96[B]%70%70([B]%73%73%97[B]%77%77([B]%98%99%100[B]%80%80%101[B]%84%84([B]%87%87%102[B]%91%91([B]%94%98([B]%95%70%73%77%99)[B]%100%80%84%87%91)[B]%88%60%63%92%102)[B]%81%50%53%85%101)[B]%74%44%47%78%97)[B]%67%37%71%66%96)[B]%64%34%68%90%93)[B]%57%27%61%56%89)[B]%54%24%58%83%86)[B]%48%51%76%79%82)[B]%41%14%45%40%75)[B]%38%11%42%69%72)[B]%318%35%30%65)[B]%285%32%59%62)[B]%212%25%20%55)[B]%18%22%17%49%52)[B]%151%19%43%46)[B]9%12%33%36%39)[B]36%23%26%29)[B]47%10%13%16" RELATED SMILES [ChEBI:] synonym: "B80" RELATED FORMULA [ChEBI:] synonym: "boron buckyball" RELATED [ChEBI:] synonym: "InChI=1/B80/c1-2-5-11-7-3(1,61(1,2,5,7)11)9-10-4(1)8-12-6(2,62(1,2,4,8)12)16-15(5)25-29-19(11,65(5,11,15,25)29)23-13(7)21-17(9,63(3,7,9,13)21)27-28-18(10,67(9,10,17,27)28)22-14(8,64(4,8,10,18)22)24-20(12)30-26(16,66(6,12,16,20)30)36-35(25,70(15,16,25,26)36)45-39(29)43-33(23,71(19,23,29,39)43)41-31(21,68(13,21,23,33)41)37(27)47-48-38(28,73(27,28,37,47)48)32(22)42-34(24,69(14,22,24,32)42)44-40(30,72(20,24,30,34)44)46(36)56-55(45,76(35,36,45,46)56)57-51(43,77(39,43,45,55)57)49(41)53(47,74(31,37,41,47)49)59-54(48)50(42,75(32,38,42,48)54)52(44)58(56,78(40,44,46,52)56)60(57,59,79(49,51,53,57)59)80(50,52,54,58)59" RELATED InChI [ChEBI:] synonym: "InChIKey=QJOUINPVAACZEN-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "octacontaboron" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2634968 "Gmelin Registry Number" is_a: CHEBI:33609 ! elemental boron [Term] id: CHEBI:50253 name: allofuranose synonym: "allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 ! allose [Term] id: CHEBI:50254 name: D-allofuranose def: "An allofuranose that has formula C6H12O6." [] synonym: "[H][C@@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-CBPJZXOFBT" RELATED InChIKey [ChEBI:] xref: Beilstein:6053438 "Beilstein Registry Number" is_a: CHEBI:50253 ! allofuranose [Term] id: CHEBI:502548 name: tert-butyl 4-(\{[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate alt_id: CHEBI:39907 is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:48630 ! piperidinecarboxylate ester [Term] id: CHEBI:50255 name: alpha-D-allofuranose def: "A D-allofuranose that has formula C6H12O6." [] synonym: "[H][C@@]1(O[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-RXRWUWDJBK" RELATED InChIKey [ChEBI:] xref: Beilstein:1723607 "Beilstein Registry Number" is_a: CHEBI:50254 ! D-allofuranose relationship: is_enantiomer_of CHEBI:50258 ! alpha-L-allofuranose [Term] id: CHEBI:50256 name: beta-D-allofuranose alt_id: CHEBI:58814 def: "A D-allofuranose that has formula C6H12O6." [] synonym: "[H][C@@]1(O[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-AIECOIEWBT" RELATED InChIKey [ChEBI:] xref: Beilstein:1723608 "Beilstein Registry Number" is_a: CHEBI:50254 ! D-allofuranose relationship: is_enantiomer_of CHEBI:50259 ! beta-L-allofuranose [Term] id: CHEBI:50257 name: L-allofuranose def: "An allofuranose that has formula C6H12O6." [] synonym: "[H][C@]1(OC(O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-QRXFDPRIBN" RELATED InChIKey [ChEBI:] synonym: "L-allofuranose" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50253 ! allofuranose [Term] id: CHEBI:50258 name: alpha-L-allofuranose def: "A L-allofuranose that has formula C6H12O6." [] synonym: "[H][C@]1(O[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-L-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-BYIBVSMXBL" RELATED InChIKey [ChEBI:] xref: Beilstein:4291663 "Beilstein Registry Number" is_a: CHEBI:50257 ! L-allofuranose relationship: is_enantiomer_of CHEBI:50255 ! alpha-D-allofuranose [Term] id: CHEBI:50259 name: beta-L-allofuranose def: "A L-allofuranose that has formula C6H12O6." [] synonym: "[H][C@]1(O[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-L-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-GNFDWLABBS" RELATED InChIKey [ChEBI:] xref: Beilstein:4291662 "Beilstein Registry Number" is_a: CHEBI:50257 ! L-allofuranose relationship: is_enantiomer_of CHEBI:50256 ! beta-D-allofuranose [Term] id: CHEBI:50260 name: 5-methylthio-2-oxopentanoic acid def: "A 2-oxo monocarboxylic acid that has formula C6H10O3S." [] synonym: "5-(methylsulfanyl)-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=MPJMAJLPWRBNBU-FZOZFQFYCL" RELATED InChIKey [ChEBI:] xref: Beilstein:6855826 "Beilstein Registry Number" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58815 ! 5-methylthio-2-oxopentanoate [Term] id: CHEBI:50261 name: 2-(2-methylthioethyl)malic acid def: "The 2-(2-methylthioethyl) derivative of malic acid." [] synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZNWJRXTACKOPU-PSPNOWEWCE" RELATED InChIKey [ChEBI:] synonym: "MTEM" RELATED [ChEBI:] xref: Beilstein:6720342 "Beilstein Registry Number" is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: is_conjugate_acid_of CHEBI:58816 ! 2-(2-methylthioethyl)malate(2-) [Term] id: CHEBI:50262 name: 2-(3-methylthiopropyl)malic acid def: "The 2-(3-methylthiopropyl) derivative of malic acid." [] synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOKFRZXOVZGIN-FLKJISBTCS" RELATED InChIKey [ChEBI:] synonym: "MTPM" RELATED [ChEBI:] is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: is_conjugate_acid_of CHEBI:58817 ! 2-(3-methylthiopropyl)malate(2-) [Term] id: CHEBI:50263 name: 2-hydroxydicarboxylic acid alt_id: CHEBI:1154 alt_id: CHEBI:19636 is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:50264 name: thiazide def: "Heterocyclic compound with sulfur and nitrogen in the ring." [] synonym: "Thiazides" RELATED [ChEBI:] synonym: "tiazidas" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:50265 name: benzothiadiazine def: "Heterocyclic compound of a ring with sulfur and two nitrogen atoms fused to a benzene ring. Members inhibit sodium-potassium-chloride symporters and are used as diuretics." [] synonym: "Benzothiadiazines" RELATED [ChEBI:] synonym: "benzothiadiazines" RELATED [ChEBI:] is_a: CHEBI:50264 ! thiazide [Term] id: CHEBI:50266 name: prodrug def: "A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug." [] synonym: "Prodrugs" RELATED [ChEBI:] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:50267 name: protective agent def: "Synthetic or natural substance which is given to prevent a disease or disorder or are used in the process of treating a disease or injury due to a poisonous agent." [] synonym: "Protective Agents" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50268 name: GABA modulator def: "A substance that does not act as agonist or antagonist but does affect the gamma-aminobutyric acid receptor-ionophore complex. GABA-A receptors appear to have at least three allosteric sites at which modulators act: a site at which benzodiazepines act by increasing the opening frequency of gamma-aminobutyric acid-activated chloride channels; a site at which barbiturates act to prolong the duration of channel opening; and a site at which some steroids may act." [] synonym: "GABA modulators" RELATED [ChEBI:] is_a: CHEBI:38632 ! membrane transport modulator is_a: CHEBI:51374 ! GABA agent [Term] id: CHEBI:50269 name: alcohol dehydrogenase inhibitor synonym: "alcohol dehydrogenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:5027 name: ferricytochrome c-552.5 synonym: "Ferricytochrome c-552.5" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05310 "KEGG COMPOUND" is_a: CHEBI:15991 ! ferricytochrome c is_a: CHEBI:38558 ! cytochrome c-552.5 [Term] id: CHEBI:50270 name: pantoprazole sodium def: "An organic sodium salt that has formula C16H14F2N3NaO4S." [] synonym: "[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" RELATED SMILES [ChEBI:] synonym: "C16H14F2N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "Citrel" RELATED BRAND_NAME [ChEBI:] synonym: "InChI=1/C16H14F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNWDKZIIWCEDEE-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Protium" RELATED BRAND_NAME [DrugBank:] synonym: "Protonix" RELATED BRAND_NAME [DrugBank:] synonym: "sodium 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5372611 "Beilstein Registry Number" xref: ChemIDplus:138786-67-1 "CAS Registry Number" xref: DrugBank:DB00213 "DrugBank" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:50358 ! pantoprazole(1-) relationship: has_role CHEBI:49200 ! proton pump inhibitor relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:50271 name: (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid def: "A tricarboxylic acid that has formula C14H16O9." [] synonym: "(1R,2S,5S,6S)-5-[(1-carboxyethenyl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acid" RELATED [ChEBI:] synonym: "5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid" RELATED [UniProt:] synonym: "C14H16O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1/f/h16,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=XYCATPIYKOARSZ-BFFWUIEUDK" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "SEPHCHC" RELATED [ChEBI:] xref: Beilstein:11278469 "Beilstein Registry Number" is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:58818 ! (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate [Term] id: CHEBI:50272 name: chrysanthemyl diphosphate def: "A monoterpenyl phosphate that has formula C10H20O7P2." [] synonym: "[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC1C(COP(O)(=O)OP(O)(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=AORLUAKWVIEOLL-YMKVGHJJCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:25412 ! monoterpenyl phosphate [Term] id: CHEBI:50273 name: (R,R)-chrysanthemyl diphosphate def: "The (R,R)-diastereoisomer of chrysanthemyl diphosphate." [] synonym: "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-,9-/m1/s1/f/h11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=AORLUAKWVIEOLL-SAGVWYNHDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:50272 ! chrysanthemyl diphosphate relationship: is_conjugate_acid_of CHEBI:58819 ! (R,R)-chrysanthemyl diphosphate(3-) [Term] id: CHEBI:50274 name: secoiridoid glycoside synonym: "secoiridoid glycoside" EXACT [ChEBI:] synonym: "secoiridoid glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:50275 name: esomeprazol def: "A benzimidazole that has formula C17H19N3O3S." [] synonym: "(-)-Omeprazole" RELATED [ChemIDplus:] synonym: "(S)-Omeprazole" RELATED [ChemIDplus:] synonym: "5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N3O3S" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C" RELATED SMILES [ChEBI:] synonym: "esomeprazol" RELATED INN [ChEBI:] synonym: "esomeprazole" RELATED INN [ChemIDplus:] synonym: "esomeprazolum" RELATED INN [ChEBI:] synonym: "InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SUBDBMMJDZJVOS-MZXKPBDADH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119141-88-7 "CAS Registry Number" xref: DrugBank:DB00736 "DrugBank" is_a: CHEBI:22715 ! benzimidazoles [Term] id: CHEBI:50276 name: topoisomerase I inhibitor def: "An inhibitor of bacterial enzymes of the DNA topoisomerases, Type I class that catalyze ATP-independent breakage of one of the two strands of DNA, passage of the unbroken strand through the break, and rejoining of the broken strand. These bacterial enzymes reduce the topological stress in the DNA structure by relaxing negatively, but not positively, supercoiled DNA." [] synonym: "topoisomerase I inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50277 name: farnesyl diphosphate alt_id: CHEBI:14231 alt_id: CHEBI:24016 def: "A farnesyl phosphate that has formula C15H28O7P2." [] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "farnesyl diphosphate" EXACT [UniProt:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/f/h16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFJDQUYCIWHTN-AXLNRMEOCU" RELATED InChIKey [ChEBI:] xref: Beilstein:1892961 "Beilstein Registry Number" xref: NIST Chemistry WebBook:13058-04-3 "CAS Registry Number" is_a: CHEBI:24018 ! farnesyl phosphate is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:50278 name: oxoisoflavone synonym: "oxoisoflavone" EXACT [ChEBI:] synonym: "oxoisoflavones" RELATED [ChEBI:] is_a: CHEBI:38757 ! isoflavones [Term] id: CHEBI:50279 name: (1S,2S,3S)-prephytoene diphosphate def: "A prephytoene diphosphate that has formula C40H68O7P2." [] synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m0/s1/f/h41-42,44H" RELATED InChI [ChEBI:] synonym: "InChIKey=RVCNKTPCHZNAAO-WDPGTFLWDV" RELATED InChIKey [ChEBI:] synonym: "prelycopersene pyrophosphate" RELATED [ChemIDplus:] synonym: "{(1S,2S,3S)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2034536 "Beilstein Registry Number" xref: ChemIDplus:38005-61-7 "CAS Registry Number" is_a: CHEBI:14885 ! prephytoene diphosphate relationship: is_enantiomer_of CHEBI:17090 ! (1R,2R,3R)-prephytoene diphosphate [Term] id: CHEBI:50280 name: (R)-lavandulyl diphosphate def: "A lavandulyl diphosphate that has formula C10H20O7P2." [] synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1/f/h11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLLBECTIHFNGQ-HRRINKBPDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:50284 ! lavandulyl diphosphate relationship: has_functional_parent CHEBI:50283 ! (R)-lavandulol [Term] id: CHEBI:50281 name: lavandulol def: "A monoterpenoid that has formula C10H18O." [] synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC(CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CZVXBFUKBZRMKR-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:1758907 "Beilstein Registry Number" is_a: CHEBI:25409 ! monoterpenoid [Term] id: CHEBI:50282 name: (S)-lavandulol def: "A lavandulol that has formula C10H18O." [] synonym: "(2S)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC[C@H](CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZVXBFUKBZRMKR-SNVBAGLBBK" RELATED InChIKey [ChEBI:] xref: Beilstein:5243593 "Beilstein Registry Number" is_a: CHEBI:50281 ! lavandulol relationship: is_enantiomer_of CHEBI:50283 ! (R)-lavandulol [Term] id: CHEBI:50283 name: (R)-lavandulol def: "A lavandulol that has formula C10H18O." [] synonym: "(-)-2-isopropenyl-5-methyl-4-hexen-1-ol" RELATED [ChemIDplus:] synonym: "(-)-lavandulol" RELATED [ChemIDplus:] synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-lavandulol" RELATED [ChemIDplus:] synonym: "(R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-ol" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC[C@@H](CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZVXBFUKBZRMKR-JTQLQIEIBW" RELATED InChIKey [ChEBI:] xref: Beilstein:1722732 "Beilstein Registry Number" xref: ChemIDplus:498-16-8 "CAS Registry Number" is_a: CHEBI:50281 ! lavandulol relationship: is_enantiomer_of CHEBI:50282 ! (S)-lavandulol [Term] id: CHEBI:50284 name: lavandulyl diphosphate def: "The O-diphospho derivative of lavandulol." [] synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(COP(O)(=O)OP(O)(O)=O)CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLLBECTIHFNGQ-YMKVGHJJCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:46731 ! alkyl diphosphate relationship: has_functional_parent CHEBI:50281 ! lavandulol relationship: is_conjugate_acid_of CHEBI:58820 ! lavandulyl diphosphate(3-) [Term] id: CHEBI:50285 name: sapphyrin PCI-2000 def: "A substituted sapphyrin that has formula C44H57N5O2." [] synonym: "3,3'-[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H57N5O2" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCO)c5C)c(CC)c4CC)c(C)c3CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H57N5O2/c1-9-27-28(10-2)38-24-42-34(18-16-20-51)26(8)36(46-42)22-40-30(12-4)32(14-6)44(49-40)43-31(13-5)29(11-3)39(48-43)21-35-25(7)33(17-15-19-50)41(45-35)23-37(27)47-38/h21-24,47-51H,9-20H2,1-8H3/b35-21-,36-22-,37-23-,38-24-,39-21-,40-22-,41-23-,42-24-,44-43-" RELATED InChI [ChEBI:] synonym: "InChIKey=NFNGZBCPFBLZOS-AGQGTFHDBY" RELATED InChIKey [ChEBI:] xref: Beilstein:8822047 "Beilstein Registry Number" is_a: CHEBI:50287 ! substituted sapphyrin [Term] id: CHEBI:50286 name: sapphyrins is_a: CHEBI:47883 ! cyclic pentapyrrole [Term] id: CHEBI:50287 name: substituted sapphyrin synonym: "substituted sapphyrin" EXACT [ChEBI:] synonym: "substituted sapphyrins" RELATED [ChEBI:] is_a: CHEBI:50286 ! sapphyrins [Term] id: CHEBI:50288 name: sapphyrin PCI-2051 def: "A substituted sapphyrin that has formula C74H115N7O16." [] synonym: "[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C74H115N7O16" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C74H115N7O16/c1-13-55-56(14-2)66-52-70-62(22-20-28-97-74(83)81(25-31-90-43-47-94-39-35-86-11)26-32-91-44-48-95-40-36-87-12)54(8)64(76-70)50-68-58(16-4)60(18-6)72(79-68)71-59(17-5)57(15-3)67(78-71)49-63-53(7)61(69(75-63)51-65(55)77-66)21-19-27-96-73(82)80(23-29-88-41-45-92-37-33-84-9)24-30-89-42-46-93-38-34-85-10/h49-52,77-79H,13-48H2,1-12H3/b63-49-,64-50-,65-51-,66-52-,67-49-,68-50-,69-51-,70-52-,72-71-" RELATED InChI [ChEBI:] synonym: "InChIKey=ODODIHYPNIFHFG-VMJTVULPBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:50287 ! substituted sapphyrin relationship: has_functional_parent CHEBI:50285 ! sapphyrin PCI-2000 [Term] id: CHEBI:50289 name: sapphyrin PCI-2050 def: "A substituted sapphyrin that has formula C72H111N7O16." [] synonym: "[(6Z,11Z,15Z,20Z)-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H111N7O16" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c(cc4nc(cc5[nH]c2c(C)c5CC)c(C)c4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,75-77H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-" RELATED InChI [ChEBI:] synonym: "InChIKey=NQHACGPFRLPMPV-NBYSHALXBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:50287 ! substituted sapphyrin [Term] id: CHEBI:50290 name: sapphyrin PCI-2052 def: "A substituted sapphyrin that has formula C70H107N7O16." [] synonym: "[(6Z,11Z,15Z,20Z)-13,14-diethyl-3,4,8,19,23,24-hexamethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H107N7O16" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4C)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(C)c4C)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C70H107N7O16/c1-13-55-56(14-2)64-48-66-58(18-16-24-93-70(79)77(21-27-86-39-43-90-35-31-82-11)22-28-87-40-44-91-36-32-83-12)54(8)62(72-66)46-60-50(4)52(6)68(75-60)67-51(5)49(3)59(74-67)45-61-53(7)57(65(71-61)47-63(55)73-64)17-15-23-92-69(78)76(19-25-84-37-41-88-33-29-80-9)20-26-85-38-42-89-34-30-81-10/h45-48,73-75H,13-44H2,1-12H3/b59-45-,60-46-,61-45-,62-46-,63-47-,64-48-,65-47-,66-48-,68-67-" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXLRAQSZKDFWSI-QDQPLYFIBB" RELATED InChIKey [ChEBI:] is_a: CHEBI:50287 ! substituted sapphyrin [Term] id: CHEBI:50291 name: sapphyrin PCI-2053 def: "A substituted sapphyrin that has formula C66H99N7O16." [] synonym: "[(6Z,11Z,15Z,20Z)-13,14-diethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H99N7O16" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3nc(cc4ccc([nH]4)c4ccc(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)[nH]4)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C66H99N7O16/c1-9-53-54(10-2)62-48-64-56(14-12-24-89-66(75)73(21-27-82-39-43-86-35-31-78-7)22-28-83-40-44-87-36-32-79-8)50(4)60(70-64)46-52-16-18-58(68-52)57-17-15-51(67-57)45-59-49(3)55(63(69-59)47-61(53)71-62)13-11-23-88-65(74)72(19-25-80-37-41-84-33-29-76-5)20-26-81-38-42-85-34-30-77-6/h15-18,45-48,67-68,71H,9-14,19-44H2,1-8H3/b51-45-,52-46-,58-57-,59-45-,60-46-,61-47-,62-48-,63-47-,64-48-" RELATED InChI [ChEBI:] synonym: "InChIKey=SJKBHZFWKUDPHS-IABNOPMVBM" RELATED InChIKey [ChEBI:] is_a: CHEBI:50287 ! substituted sapphyrin [Term] id: CHEBI:50292 name: cadmium sulfate def: "A cadmium salt that has formula CdO4S." [] synonym: "[Cd++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "cadmium monosulfate" RELATED [ChemIDplus:] synonym: "cadmium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium sulphate" RELATED [ChemIDplus:] synonym: "cadmium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cadmiumsulfat" RELATED [ChEBI:] synonym: "CdO4S" RELATED FORMULA [ChEBI:] synonym: "CdSO4" RELATED [IUPAC:] synonym: "InChI=1/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCd.O4S/qm;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCUOBSQYDGUHHT-ICYYQYRACL" RELATED InChIKey [ChEBI:] synonym: "Kadmiumsulfat" RELATED [ChEBI:] synonym: "sulfate de cadmium" RELATED [ChEBI:] synonym: "sulfato de cadmio" RELATED [ChEBI:] xref: ChemIDplus:10124-36-4 "CAS Registry Number" xref: Gmelin:8295 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10124-36-4 "CAS Registry Number" is_a: CHEBI:50293 ! cadmium salt [Term] id: CHEBI:50293 name: cadmium salt is_a: CHEBI:22978 ! cadmium molecular entity [Term] id: CHEBI:50295 name: 1,9-dideoxyforskolin alt_id: CHEBI:545886 def: "A labdane diterpenoid that has formula C22H34O5." [] synonym: "(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4aS,5S,6S,6aS,10aS,10bR)-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one" RELATED [ChemIDplus:] synonym: "(3R-(3alpha,4abeta,5beta,6beta,6aalpha,10abeta,10balpha))-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one" RELATED [ChemIDplus:] synonym: "7beta-acetoxy-8,13-epoxy-6beta-hydroxylabd-14-en-11-one" RELATED [ChEBI:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "C22H34O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZMDXUDDJYAIB-SUCLLAFCBT" RELATED InChIKey [ChEBI:] xref: Beilstein:5304980 "Beilstein Registry Number" xref: ChemIDplus:64657-18-7 "CAS Registry Number" is_a: CHEBI:36770 ! labdane diterpenoid [Term] id: CHEBI:50296 name: 9-deoxyforskolin def: "A labdane diterpenoid that has formula C22H34O6." [] synonym: "(3R,4aR,5S,6S,6aS,10S,10aS,10bS)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta-dihydroxylabd-14-en-11-one" RELATED [ChEBI:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "C22H34O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUZLHDUTVMZSEV-WESICCPUBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:5999164 "Beilstein Registry Number" is_a: CHEBI:36770 ! labdane diterpenoid [Term] id: CHEBI:50297 name: canonical nucleotide residue synonym: "canonical nucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50319 ! nucleotide residue [Term] id: CHEBI:50298 name: canonical deoxyribonucleotide residue synonym: "canonical deoxyribonucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50297 ! canonical nucleotide residue [Term] id: CHEBI:50299 name: canonical ribonucleotide residue synonym: "canonical ribonucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50297 ! canonical nucleotide residue [Term] id: CHEBI:50300 name: dTMP residue alt_id: CHEBI:42220 alt_id: CHEBI:44821 synonym: "-dT-" RELATED [CBN:] synonym: "5'-thymidylic acid" RELATED [PDBeChem:] synonym: "5'-thymidylic acid residue" RELATED [ChEBI:] synonym: "[3-hydroxy-5-(5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen phosphate" RELATED [PDBeChem:] synonym: "C10H13N2O7P" RELATED FORMULA [ChEBI:] synonym: "THYMIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] xref: PDBeChem:DT "PDBeChem" xref: PDBeChem:PBT "PDBeChem" is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:17013 ! dTMP [Term] id: CHEBI:50301 name: terpentecin def: "A carbocyclic antibiotic that has formula C20H28O6." [] synonym: "[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "C20H28O6" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISTOHHFNKVUOKP-BRUMOIPRBH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:100440-25-3 "CAS Registry Number" is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:49319 ! carbocyclic antibiotic [Term] id: CHEBI:50302 name: terpentetriene def: "A diterpene that has formula C20H32." [] synonym: "(3R,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-(3-methylidenepent-4-en-1-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTIVNEHSCKVQIB-IYWMVGAKBQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:50303 name: terpentedienyl diphosphate def: "The O-diphospho derivative of terpentedienol." [] synonym: "(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKJRXYMJDDAXEN-AEPXECPYDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:36772 ! diterpenyl phosphate relationship: has_parent_hydride CHEBI:50302 ! terpentetriene relationship: is_conjugate_acid_of CHEBI:58821 ! terpentedienyl diphosphate(3-) [Term] id: CHEBI:50305 name: podophyllotoxin alt_id: CHEBI:104775 alt_id: CHEBI:109057 alt_id: CHEBI:124357 alt_id: CHEBI:141831 alt_id: CHEBI:157126 alt_id: CHEBI:229171 alt_id: CHEBI:353326 alt_id: CHEBI:45070 alt_id: CHEBI:465019 alt_id: CHEBI:501761 alt_id: CHEBI:506461 alt_id: CHEBI:8280 def: "A furonaphthodioxole that has formula C22H22O8." [] synonym: "(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE" RELATED [PDBeChem:] synonym: "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "C22H22O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Condylox" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJGVMLPVUAXIQN-XVVDYKMHBO" RELATED InChIKey [ChEBI:] synonym: "Podofilox" RELATED [ChemIDplus:] synonym: "Podophyllinic acid lactone" RELATED [ChemIDplus:] synonym: "Podophyllotoxin" EXACT [KEGG COMPOUND:] synonym: "Podophyllotoxin 7" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:518-28-5 "CAS Registry Number" xref: DrugBank:DB01179 "DrugBank" xref: KEGG COMPOUND:518-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C10874 "KEGG COMPOUND" xref: KEGG DRUG:D05529 "KEGG DRUG" xref: PDBeChem:POD "PDBeChem" is_a: CHEBI:25036 ! lignan is_a: CHEBI:50307 ! furonaphthodioxole relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50176 ! keratolytic drug [Term] id: CHEBI:50306 name: AMP residue synonym: "-A-" RELATED [CBN:] synonym: "5'-adenylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:16027 ! AMP [Term] id: CHEBI:50307 name: furonaphthodioxole synonym: "furonaphthodioxole" EXACT [ChEBI:] synonym: "furonaphthodioxoles" RELATED [ChEBI:] is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:50308 name: CMP residue alt_id: CHEBI:41265 alt_id: CHEBI:41373 synonym: "-C-" RELATED [CBN:] synonym: "5'-cytidylic acid residue" RELATED [ChEBI:] synonym: "CYTIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] xref: PDBeChem:C25 "PDBeChem" is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:17361 ! CMP [Term] id: CHEBI:50309 name: esomeprazole magnesium def: "A magnesium salt that has formula (C17H18N3O3S)2.Mg." [] synonym: "(C17H18N3O3S)2.Mg" RELATED FORMULA [ChEBI:] synonym: "[Mg++].COc1ccc2[n-]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C.COc4ccc5[n-]c(nc5c4)S(=O)Cc6ncc(C)c(OC)c6C" RELATED SMILES [ChEBI:] synonym: "Axagon" RELATED BRAND_NAME [DrugBank:] synonym: "bis(5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide) magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H36MgN6O6S2" RELATED FORMULA [ChemIDplus:] synonym: "Esopral" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m11./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWORUUGOSLYAGD-WLHYKHABBJ" RELATED InChIKey [ChEBI:] synonym: "Lucen" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:161973-10-0 "CAS Registry Number" is_a: CHEBI:33975 ! magnesium salt relationship: has_part CHEBI:50275 ! esomeprazol relationship: has_role CHEBI:49200 ! proton pump inhibitor relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:50310 name: 1,3-oxazolidine def: "An oxazolidine that has formula C3H7NO." [] synonym: "1,3-oxazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1COCN1" RELATED SMILES [ChEBI:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYNCHZVNFNFDNH-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "oxazolidine" RELATED [ChemIDplus:] xref: Beilstein:102468 "Beilstein Registry Number" xref: ChemIDplus:504-76-7 "CAS Registry Number" is_a: CHEBI:38330 ! oxazolidine [Term] id: CHEBI:50311 name: 1,2-oxazolidine def: "An oxazolidine that has formula C3H7NO." [] synonym: "1,2-oxazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-oxazolidine" EXACT [NIST Chemistry WebBook:] synonym: "1-oxa-2-azacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "2-isoxazolidine" RELATED [NIST Chemistry WebBook:] synonym: "C1CNOC1" RELATED SMILES [ChEBI:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CIISBYKBBMFLEZ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "isoxazolidine" RELATED [ChemIDplus:] xref: Beilstein:102452 "Beilstein Registry Number" xref: ChemIDplus:504-72-3 "CAS Registry Number" xref: NIST Chemistry WebBook:504-72-3 "CAS Registry Number" is_a: CHEBI:38330 ! oxazolidine [Term] id: CHEBI:50312 name: onium compound is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:50313 name: onium cation def: "Mononuclear cations derived by addition of a hydron to a mononuclear parent hydride of the pnictogen, chalcogen and halogen families." [] synonym: "onium cations" EXACT IUPAC_NAME [IUPAC:] synonym: "onium cations" RELATED [ChEBI:] synonym: "onium ion" RELATED [ChEBI:] synonym: "onium ions" RELATED [ChEBI:] is_a: CHEBI:50312 ! onium compound [Term] id: CHEBI:50314 name: fluoronium def: "An onium cation that has formula FH2." [] synonym: "[FH2](+)" RELATED [ChEBI:] synonym: "[H][F+][H]" RELATED SMILES [ChEBI:] synonym: "FH2" RELATED FORMULA [ChEBI:] synonym: "fluoranium" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoronium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2F(+)" RELATED [IUPAC:] synonym: "InChI=1/FH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNESUKSMQODWNS-UHFFFAOYAK" RELATED InChIKey [ChEBI:] is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:29228 ! hydrogen fluoride [Term] id: CHEBI:50315 name: chloronium def: "An onium cation that has formula ClH2." [] synonym: "[ClH2](+)" RELATED [IUPAC:] synonym: "[H][Cl+][H]" RELATED SMILES [ChEBI:] synonym: "chloranium" EXACT IUPAC_NAME [IUPAC:] synonym: "chloronium" EXACT IUPAC_NAME [IUPAC:] synonym: "ClH2" RELATED FORMULA [ChEBI:] synonym: "H2Cl(+)" RELATED [IUPAC:] synonym: "InChI=1/ClH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGJWHVUMEJASKV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Gmelin:331 "Gmelin Registry Number" is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:17883 ! hydrogen chloride [Term] id: CHEBI:50316 name: bromonium def: "An onium cation that has formula BrH2." [] synonym: "[BrH2](+)" RELATED [ChEBI:] synonym: "[H][Br+][H]" RELATED SMILES [ChEBI:] synonym: "BrH2" RELATED FORMULA [ChEBI:] synonym: "bromanium" EXACT IUPAC_NAME [IUPAC:] synonym: "bromonium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Br(+)" RELATED [IUPAC:] synonym: "InChI=1/BrH2/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWNNBBVLEFUBNE-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Gmelin:719134 "Gmelin Registry Number" is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:47266 ! hydrogen bromide [Term] id: CHEBI:50317 name: iodonium def: "An onium cation that has formula H2I." [] synonym: "[H][I+][H]" RELATED SMILES [ChEBI:] synonym: "[IH2](+)" RELATED [IUPAC:] synonym: "H2I" RELATED FORMULA [ChEBI:] synonym: "H2I(+)" RELATED [IUPAC:] synonym: "InChI=1/H2I/h1H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFYSGNNHQQTJW-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "iodanium" EXACT IUPAC_NAME [IUPAC:] synonym: "iodonium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1425841 "Gmelin Registry Number" is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:43451 ! hydrogen iodide [Term] id: CHEBI:50318 name: pizotifen(1+) synonym: "C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3/p+1/fC19H22NS/h20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIADGNVRKBPQEU-KJEWAFLNCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:50219 ! benzocycloheptathiophene relationship: has_part CHEBI:50212 ! pizotifen [Term] id: CHEBI:50319 name: nucleotide residue synonym: "nucleotide residues" RELATED [ChEBI:] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:5032 name: ferrocyanide def: "An iron coordination entity that has formula C6FeN6." [] synonym: "[Fe(CN)6](4-)" RELATED [IUPAC:] synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ferrocyanide" EXACT [KEGG COMPOUND:] synonym: "hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacyanoferrate II" RELATED [ChemIDplus:] synonym: "hexacyanoferrate(4-)" RELATED [IUPAC:] synonym: "Hexacyanoferrate(II)" RELATED [KEGG COMPOUND:] synonym: "Hexazyanoferrat(II)" RELATED [ChEBI:] synonym: "InChI=1/6CN.Fe/c6*1-2;/q;;;;;;-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ORXDSIPBTFAEKJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] xref: ChemIDplus:13408-63-4 "CAS Registry Number" xref: Gmelin:3974 "Gmelin Registry Number" xref: KEGG COMPOUND:13408-63-4 "CAS Registry Number" xref: KEGG COMPOUND:C01913 "KEGG COMPOUND" xref: MolBase:203 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:50320 name: nucleoside residue synonym: "nucleoside residues" RELATED [ChEBI:] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:50321 name: dCMP residue synonym: "-dC-" RELATED [CBN:] synonym: "2'-deoxy-5'-cytidylic acid residue" RELATED [ChEBI:] synonym: "C9H12N3O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:15918 ! dCMP [Term] id: CHEBI:50322 name: dGMP residue synonym: "-dG-" RELATED [CBN:] synonym: "2'-deoxy-5'-guanylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:16192 ! dGMP [Term] id: CHEBI:50323 name: dAMP residue synonym: "-dA-" RELATED [CBN:] synonym: "2'-deoxy-5'-adenylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:17713 ! dAMP [Term] id: CHEBI:50324 name: GMP residue alt_id: CHEBI:42613 alt_id: CHEBI:50304 synonym: "-G-" RELATED [CBN:] synonym: "5'-guanylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "GUANOSINE-5'-MONOPHOSPHATE" RELATED [PDBeChem:] xref: PDBeChem:G25 "PDBeChem" is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:17345 ! GMP [Term] id: CHEBI:50325 name: canonical amino-acid side-chain synonym: "canonical amino-acid side-chains" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:50326 name: sulfanylmethyl group synonym: "-CH2-SH" RELATED [IUPAC:] synonym: "CH3S" RELATED FORMULA [ChEBI:] synonym: "cysteine side-chain" RELATED [ChEBI:] synonym: "HS-CH2-" RELATED [IUPAC:] synonym: "sulfanylmethyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50327 name: selanylmethyl group synonym: "-CH2-SeH" RELATED [IUPAC:] synonym: "CH3Se" RELATED FORMULA [ChEBI:] synonym: "HSe-CH2-" RELATED [IUPAC:] synonym: "selanylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteine side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50328 name: D-valine residue alt_id: CHEBI:30016 alt_id: CHEBI:42118 synonym: "-D-Val-" RELATED [JCBN:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "D-Val" RELATED [JCBN:] synonym: "D-VALINE" RELATED [PDBeChem:] synonym: "D-valine residue" EXACT [JCBN:] synonym: "D-valyl" RELATED [ChEBI:] synonym: "DVal" RELATED [JCBN:] xref: PDBeChem:DVA "PDBeChem" is_a: CHEBI:32861 ! valine residue relationship: is_enantiomer_of CHEBI:30015 ! L-valine residue relationship: is_substituent_group_from CHEBI:27477 ! D-valine [Term] id: CHEBI:50329 name: 2-carboxyethyl group synonym: "2-carboxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] synonym: "glutamic acid side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50330 name: 2-amino-2-oxoethyl group synonym: "2-amino-2-oxoethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagine side-chain" RELATED [ChEBI:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50331 name: 3-amino-3-oxopropyl group synonym: "3-amino-3-oxopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] synonym: "glutamine side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50332 name: 2-(methylsulfanyl)ethyl group synonym: "2-(methylsulfanyl)ethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7S" RELATED FORMULA [ChEBI:] synonym: "methionine side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50334 name: pyridinium ion synonym: "pyridinium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:50335 name: organic nitrogen anion synonym: "organic nitrogen anions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:50336 name: 4-hydroxybenzyl group synonym: "4-hydroxybenzyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O" RELATED FORMULA [ChEBI:] synonym: "tyrosine side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50337 name: 1H-indol-3-ylmethyl group synonym: "1H-indol-3-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N" RELATED FORMULA [ChEBI:] synonym: "tryptophan side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50338 name: 1H-imidazol-4-ylmethyl group synonym: "1H-imidazol-4-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N2" RELATED FORMULA [ChEBI:] synonym: "histidine side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50339 name: 4-aminobutyl group synonym: "4-aminobutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10N" RELATED FORMULA [ChEBI:] synonym: "lysine side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain relationship: is_substituent_group_from CHEBI:43799 ! butan-1-amine [Term] id: CHEBI:5034 name: ferrocytochrome b synonym: "Ferrocytochrome b" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06259 "KEGG COMPOUND" is_a: CHEBI:15983 ! ferrocytochrome is_a: CHEBI:38551 ! cytochrome b relationship: has_part CHEBI:17627 ! ferroheme b [Term] id: CHEBI:50340 name: 3-carbamimidamidopropyl group synonym: "3-(carbamimidoylamino)propyl" RELATED [IUPAC:] synonym: "3-carbamimidamidopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-guanidinopropyl" RELATED [ChEBI:] synonym: "arginine side-chain" RELATED [ChEBI:] synonym: "C4H10N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50341 name: 1-hydroxyethyl group synonym: "1-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] synonym: "threonine side-chain" RELATED [ChEBI:] is_a: CHEBI:50325 ! canonical amino-acid side-chain [Term] id: CHEBI:50342 name: L-proline residue alt_id: CHEBI:30017 alt_id: CHEBI:45273 synonym: "-Pro-" RELATED [JCBN:] synonym: "C5H7NO" RELATED FORMULA [RESID:] synonym: "L-proline" RELATED [RESID:] synonym: "L-proline residue" EXACT [JCBN:] synonym: "L-prolyl" RELATED [ChEBI:] synonym: "P" RELATED [JCBN:] synonym: "Pro" RELATED [JCBN:] xref: PDBeChem:PRO_LL "PDBeChem" xref: RESID:AA0015 "RESID" is_a: CHEBI:32874 ! proline residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:30018 ! D-proline residue relationship: is_substituent_group_from CHEBI:17203 ! L-proline [Term] id: CHEBI:50343 name: diazonium ion synonym: "diazonium ion" EXACT [ChEBI:] synonym: "diazonium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:50344 name: avermectin synonym: "avermectin" EXACT [ChEBI:] synonym: "avermectins" RELATED [ChEBI:] is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:503442 name: gallamine def: "A nondepolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group." [] synonym: "2,2',2''-(Benzene-1,2,3-triyltri(oxy))tris(N,N-diethylethylamine)" RELATED [ChemIDplus:] synonym: "2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N-diethylethanamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,6-bis(2-(diethylamino)ethoxy)phenoxy)-N,N-diethylethanamine" RELATED [ChEMBL:] synonym: "C24H45N3O3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC" RELATED SMILES [ChEBI:] synonym: "Gallamonum" RELATED [ChemIDplus:] synonym: "InChI=1/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ICLWTJIMXVISSR-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:1893976 "Beilstein Registry Number" xref: ChemIDplus:153-76-4 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:50345 name: milbemycin synonym: "milbemycin" EXACT [ChEBI:] synonym: "milbemycins" RELATED [ChEBI:] is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:50346 name: emamectins synonym: "emamectin" RELATED [ChEBI:] is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:50347 name: L-asparagine residue alt_id: CHEBI:29956 alt_id: CHEBI:40859 synonym: "-Asn-" RELATED [JCBN:] synonym: "Asn" RELATED [JCBN:] synonym: "Asp(NH2)" RELATED [ChEBI:] synonym: "ASPARAGINE" RELATED [PDBeChem:] synonym: "C4H6N2O2" RELATED FORMULA [RESID:] synonym: "L-asparagine" RELATED [RESID:] synonym: "L-asparagine residue" EXACT [JCBN:] synonym: "L-asparaginyl" RELATED [ChEBI:] synonym: "N" RELATED [JCBN:] xref: PDBeChem:ASN_LL "PDBeChem" xref: RESID:AA0003 "RESID" is_a: CHEBI:32664 ! asparagine residue is_a: CHEBI:33700 ! canonical amino-acid residue relationship: is_enantiomer_of CHEBI:50349 ! D-asparagine residue relationship: is_substituent_group_from CHEBI:17196 ! L-asparagine [Term] id: CHEBI:50348 name: L-asparaginyl group alt_id: CHEBI:32652 alt_id: CHEBI:40943 synonym: "(2S)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Asn-" RELATED [JCBN:] synonym: "ASPARAGINE" RELATED [PDBeChem:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] synonym: "L-asparaginyl" RELATED [JCBN:] xref: PDBeChem:ASN_LSN3 "PDBeChem" is_a: CHEBI:22656 ! asparaginyl group is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue relationship: is_enantiomer_of CHEBI:32653 ! D-asparaginyl group relationship: is_substituent_group_from CHEBI:17196 ! L-asparagine [Term] id: CHEBI:50349 name: D-asparagine residue alt_id: CHEBI:29957 alt_id: CHEBI:42123 synonym: "-D-Asn-" RELATED [JCBN:] synonym: "C4H6N2O2" RELATED FORMULA [RESID:] synonym: "D-Asn" RELATED [JCBN:] synonym: "D-asparagine" RELATED [RESID:] synonym: "D-ASPARAGINE" RELATED [PDBeChem:] synonym: "D-asparagine residue" EXACT [JCBN:] synonym: "D-asparaginyl" RELATED [ChEBI:] synonym: "DAsn" RELATED [JCBN:] xref: PDBeChem:DSG "PDBeChem" xref: RESID:AA0196 "RESID" is_a: CHEBI:32664 ! asparagine residue relationship: is_enantiomer_of CHEBI:50347 ! L-asparagine residue relationship: is_substituent_group_from CHEBI:28159 ! D-asparagine [Term] id: CHEBI:50350 name: (-)-selegiline(1+) def: "A selegiline(1+) that has formula C13H18N." [] synonym: "[H][N@@+](C)(CC#C)[C@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C13H18N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1/fC13H18N/h14H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEZLKOACVSPNER-ORBYZLHNDI" RELATED InChIKey [ChEBI:] synonym: "N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51099 ! selegiline(1+) relationship: is_conjugate_acid_of CHEBI:9086 ! (-)-selegiline [Term] id: CHEBI:50351 name: cyclopropanecarboxylate ester synonym: "cyclopropanecarboxylate ester" EXACT [ChEBI:] synonym: "cyclopropanecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:50356 name: organic iodide salt synonym: "organic iodide salts" RELATED [ChEBI:] is_a: CHEBI:24858 ! iodide salt is_a: CHEBI:51069 ! organic halide salt [Term] id: CHEBI:50358 name: pantoprazole(1-) def: "A benzimidazole that has formula C16H14F2N3O4S." [] synonym: "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14F2N3O4S" RELATED FORMULA [ChEBI:] synonym: "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEYBXKVTQOEUTP-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:5363425 "Beilstein Registry Number" is_a: CHEBI:22715 ! benzimidazoles relationship: is_conjugate_base_of CHEBI:7915 ! pantoprazole [Term] id: CHEBI:50359 name: naphthoisochromene synonym: "naphthoisochromene" EXACT [ChEBI:] synonym: "naphthoisochromenes" RELATED [ChEBI:] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:50360 name: (-)-1,2-campholide def: "A 1,2-campholide that has formula C10H16O2." [] synonym: "(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AXRMSBLBSHJLGO-GMSGAONNBS" RELATED InChIKey [ChEBI:] xref: Beilstein:3824 "Beilstein Registry Number" is_a: CHEBI:488 ! 1,2-campholide [Term] id: CHEBI:50361 name: ketolactone synonym: "ketolactone" EXACT [ChEBI:] synonym: "ketolactones" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone is_a: CHEBI:3992 ! cyclic ketone [Term] id: CHEBI:50362 name: cimetidine hydrochloride def: "A hydrochloride that has formula C10H17ClN6S." [] synonym: "[H+].[Cl-].CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "C10H16N6S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C10H17ClN6S" RELATED FORMULA [ChEBI:] synonym: "Cimetidine HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H/fC10H16N6S.Cl.H/h12-13,15H;1h;/q;-1;+1/b14-10-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=QJHCNBWLPSXHBL-MMXXSVLKDW" RELATED InChIKey [ChEBI:] synonym: "Tagamet" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:70059-30-2 "CAS Registry Number" xref: KEGG DRUG:D03503 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3699 ! cimetidine [Term] id: CHEBI:50364 name: tetrasulfane def: "A sulfur hydride that has formula H2S4." [] synonym: "[H]SSSS[H]" RELATED SMILES [ChEBI:] synonym: "dihydrogen tetrasulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2S4/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKRMQEUTISXXQP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "tetrasulfane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:184498 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride relationship: is_conjugate_acid_of CHEBI:30610 ! tetrasulfanide [Term] id: CHEBI:50365 name: trisulfane def: "A sulfur hydride that has formula H2S3." [] synonym: "[H]SSS[H]" RELATED SMILES [ChEBI:] synonym: "dihydrogen trisulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2S3/c1-3-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBMBVTRWEAAZEY-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "trisulfane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3903006 "Beilstein Registry Number" xref: Gmelin:25473 "Gmelin Registry Number" is_a: CHEBI:33535 ! sulfur hydride relationship: is_conjugate_acid_of CHEBI:30609 ! trisulfanide [Term] id: CHEBI:50366 name: 6-methylprednisolone alt_id: CHEBI:554006 def: "A 3-oxo steroid that has formula C22H30O5." [] synonym: "(11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "11beta,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C22H30O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRSUDSXCMQTMA-UWKORSIYBT" RELATED InChIKey [ChEBI:] xref: Beilstein:7113955 "Beilstein Registry Number" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:8378 ! prednisolone [Term] id: CHEBI:50367 name: taxane diterpenoid synonym: "taxane diterpenoid" EXACT [ChEBI:] synonym: "taxane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:36064 ! taxane [Term] id: CHEBI:50368 name: tris(nicotinato)chromium def: "A chromium coordination entity that has formula C18H12CrN3O6." [] synonym: "C18H12CrN3O6" RELATED FORMULA [ChEBI:] synonym: "chromium nicotinate" RELATED [ChemIDplus:] synonym: "InChI=1/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3/f3C6H4NO2.Cr/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MSPQQAUTCRWLGR-CDNMZDIZCD" RELATED InChIKey [ChEBI:] synonym: "O=C1O[Cr]23(OC(=O)C4=CC=C[N]2=C4)(OC(=O)C2=CC=C[N]3=C2)[N]2=CC1=CC=C2" RELATED SMILES [ChEBI:] synonym: "tris(pyridine-3-carboxylato-kappa(2)N,O)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(pyridine-3-carboxylato-kappa(2)N,O)chromium(III)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:64452-96-6 "CAS Registry Number" is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:50369 name: tris(picolinato)chromium def: "A chromium coordination entity that has formula C18H12CrN3O6." [] synonym: "2-pyridinecarboxylic acid, chromium salt" RELATED [ChemIDplus:] synonym: "C18H12CrN3O6" RELATED FORMULA [ChEBI:] synonym: "chromium 2-pyridinecarboxylate" RELATED [ChemIDplus:] synonym: "chromium picolinate" RELATED [ChemIDplus:] synonym: "chromium(III) trispicolinate" RELATED [ChemIDplus:] synonym: "InChI=1/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3/f3C6H4NO2.Cr/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CBDQOLKNTOMMTL-CDNMZDIZCR" RELATED InChIKey [ChEBI:] synonym: "O=C1O[Cr]23(OC(=O)C4=CC=CC=[N]24)(OC(=O)C2=CC=CC=[N]32)[N]2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "picolinic acid, chromium salt" RELATED [ChemIDplus:] synonym: "tris(2-pyridinecarboxylato-N(1),O(2))chromium" RELATED [ChemIDplus:] synonym: "tris(pyridine-2-carboxylato-kappa(2)N,O)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(pyridine-2-carboxylato-kappa(2)N,O)chromium(III)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:456376 "Beilstein Registry Number" xref: ChemIDplus:14639-25-9 "CAS Registry Number" xref: Gmelin:1305220 "Gmelin Registry Number" xref: Gmelin:392628 "Gmelin Registry Number" is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:50370 name: parasympatholytic is_a: CHEBI:48873 ! cholinergic antagonist [Term] id: CHEBI:50371 name: (R)-rosmarinic acid alt_id: CHEBI:291163 def: "A rosmarinic acid that has formula C18H16O8." [] synonym: "(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUMFZQKYFQNTF-SVDVBDLBDA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] is_a: CHEBI:17226 ! rosmarinic acid [Term] id: CHEBI:50372 name: (S)-rosmarinic acid def: "A rosmarinic acid that has formula C18H16O8." [] synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=DOUMFZQKYFQNTF-YSZSVTOEDI" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Rosmarinate" RELATED [KEGG COMPOUND:] xref: Beilstein:4208785 "Beilstein Registry Number" xref: KEGG COMPOUND:C01850 "KEGG COMPOUND" is_a: CHEBI:17226 ! rosmarinic acid [Term] id: CHEBI:50373 name: homatropine methylbromide def: "An azabicycloalkane that has formula C17H24NO3.Br." [] synonym: "3-[2-hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelate" RELATED [ChemIDplus:] synonym: "8-Methylhomatropinium bromide" RELATED [ChemIDplus:] synonym: "[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "C17H24NO3.Br" RELATED FORMULA [KEGG DRUG:] synonym: "homatropine methylbromide" RELATED INN [WHO MedNet:] synonym: "homatropini methylbromidum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/fC17H24NO3.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FUFVKLQESJNNAN-ZGSRPKEBCB" RELATED InChIKey [ChEBI:] synonym: "methylbromure d'homatropine" RELATED INN [WHO MedNet:] synonym: "Methylhomatropine bromide" RELATED [ChemIDplus:] synonym: "Methylhomatropinum bromatum" RELATED [ChemIDplus:] synonym: "metilbromuro de homatropina" RELATED INN [WHO MedNet:] synonym: "Omatropina metilbromuro" RELATED [ChemIDplus:] synonym: "Tropinium methobromide mandelate" RELATED [ChemIDplus:] xref: Beilstein:3923192 "Beilstein Registry Number" xref: ChemIDplus:80-49-9 "CAS Registry Number" xref: DrugBank:DB00725 "DrugBank" xref: KEGG DRUG:D02070 "KEGG DRUG" is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:48369 ! organic bromide salt relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:50374 name: pentasulfane def: "A sulfur hydride that has formula H2S5." [] synonym: "[H]SSSSS[H]" RELATED SMILES [ChEBI:] synonym: "dihydrogen pentasulfide" RELATED [IUPAC:] synonym: "Diwasserstoffpentasulfid" RELATED [ChEBI:] synonym: "H2S5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2S5/c1-3-5-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBNHIFPJXGPDIP-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "pentasulfane" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3660341 "Beilstein Registry Number" is_a: CHEBI:33535 ! sulfur hydride relationship: is_conjugate_acid_of CHEBI:30611 ! pentasulfanide [Term] id: CHEBI:50375 name: dihydromethanophenazine alt_id: CHEBI:14157 alt_id: CHEBI:29574 def: "A phenazine that has formula C37H52N2O." [] synonym: "2-{[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}-5,10-dihydrophenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H52N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "Dihydromethanophenazine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=LNCNNIYZOUNGMU-QAAQOENVBS" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11904 "KEGG COMPOUND" is_a: CHEBI:39201 ! phenazines [Term] id: CHEBI:50376 name: nitroalkene def: "A compound of the general structure R2C=C(R)-NO2." [] synonym: "nitroalkenes" RELATED [ChEBI:] is_a: CHEBI:51130 ! nitroolefin [Term] id: CHEBI:50377 name: famotidine hydrochloride def: "A hydrochloride that has formula C8H15N7O2S3.HCl." [] synonym: "[H+].[Cl-].NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1" RELATED SMILES [ChEBI:] synonym: "C8H15N7O2S3.HCl" RELATED FORMULA [ChEBI:] synonym: "C8H16ClN7O2S3" RELATED FORMULA [ChEBI:] synonym: "Famotidine HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C8H15N7O2S3.ClH/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1H/fC8H15N7O2S3.Cl.H/h9-12H2;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OONJNILIBCMSNC-MSWOGIOACL" RELATED InChIKey [ChEBI:] synonym: "N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5685659 "Beilstein Registry Number" xref: ChemIDplus:108885-67-2 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:4975 ! famotidine [Term] id: CHEBI:50378 name: nitisinone alt_id: CHEBI:381549 def: "A cyclohexanone that has formula C14H10F3NO5." [] synonym: "1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-" RELATED [ChemIDplus:] synonym: "2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione" RELATED [ChemIDplus:] synonym: "2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "C14H10F3NO5" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OUBCNLGXQFSTLU-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "nitisinona" RELATED INN [ChEBI:] synonym: "nitisinone" RELATED INN [ChemIDplus:] synonym: "nitisinonum" RELATED INN [ChEBI:] synonym: "Orfadin" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:104206-65-7 "CAS Registry Number" xref: DrugBank:DB00348 "DrugBank" xref: KEGG DRUG:D05177 "KEGG DRUG" xref: Patent:EP186118 "Patent" xref: Patent:US5006158 "Patent" is_a: CHEBI:23482 ! cyclohexanones is_a: CHEBI:48109 ! nitrobenzenes relationship: has_role CHEBI:50380 ! 4-hydroxyphenyl-pyruvate dioxygenase inhibitor [Term] id: CHEBI:50380 name: 4-hydroxyphenyl-pyruvate dioxygenase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50381 name: miglustat def: "A piperidine that has formula C10H21NO4." [] synonym: "(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "BuDNJ" RELATED [ChemIDplus:] synonym: "Butyldeoxynojirimycin" RELATED [ChemIDplus:] synonym: "C10H21NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQRORFVVSGFNRO-UTINFBMNBD" RELATED InChIKey [ChEBI:] synonym: "miglustat" RELATED INN [ChEBI:] synonym: "miglustatum" RELATED INN [ChEBI:] synonym: "N-(n-Butyl)deoxynojirimycin" RELATED [ChemIDplus:] synonym: "n-Butyl deoxynojirimycin" RELATED [ChemIDplus:] synonym: "N-butyl-1-deoxynojirimycin" RELATED [ChemIDplus:] synonym: "N-Butylmoranoline" RELATED [ChemIDplus:] synonym: "NB-DNJ" RELATED [ChemIDplus:] synonym: "SC-48334" RELATED [ChemIDplus:] synonym: "Zavesca" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:5862029 "Beilstein Registry Number" xref: ChemIDplus:72599-27-0 "CAS Registry Number" xref: DrugBank:DB00419 "DrugBank" xref: KEGG DRUG:D05032 "KEGG DRUG" is_a: CHEBI:26151 ! piperidines relationship: has_role CHEBI:22587 ! antiviral agent relationship: has_role CHEBI:50382 ! glucosylceramide synthase inhibitor [Term] id: CHEBI:50382 name: glucosylceramide synthase inhibitor synonym: "glucosylceramide synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50383 name: nicotinamide mononucleotide alt_id: CHEBI:25528 alt_id: CHEBI:37006 is_a: CHEBI:25527 ! nicotinamide nucleotide [Term] id: CHEBI:50385 name: hemin alt_id: CHEBI:24493 alt_id: CHEBI:5655 def: "A heme b that has formula C34H32ClFeN4O4." [] synonym: "C34H32ClFeN4O4" RELATED FORMULA [ChemIDplus:] synonym: "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(Cl)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "chlorido(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro(protoporphyrinato)iron(III)" RELATED [JCBN:] synonym: "chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" RELATED [IUPAC:] synonym: "Haemin" RELATED [ChEBI:] synonym: "hemin" EXACT [ChemIDplus:] synonym: "hemine" RELATED [IUPAC:] synonym: "Hemine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;/fC34H32N4O4.Cl.Fe/h39,41H;1h;/q-2;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BTIJJDXEELBZFS-MXZCRJNTDE" RELATED InChIKey [ChEBI:] synonym: "protohemin" RELATED [JCBN:] xref: Beilstein:1236156 "Beilstein Registry Number" xref: Beilstein:4648025 "Beilstein Registry Number" xref: Beilstein:5717757 "Beilstein Registry Number" xref: Beilstein:953895 "Beilstein Registry Number" xref: ChemIDplus:16009-13-5 "CAS Registry Number" xref: Gmelin:2373175 "Gmelin Registry Number" xref: KEGG COMPOUND:C06767 "KEGG COMPOUND" is_a: CHEBI:26355 ! heme b [Term] id: CHEBI:50386 name: cysteamine bitartrate def: "A thiol that has formula C4H6O6.C2H7NS." [] synonym: "2-aminoethanethiol dihydrogen 2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H6O6.C2H7NS" RELATED FORMULA [ChemIDplus:] synonym: "C6H13NO6S" RELATED FORMULA [ChEBI:] synonym: "Cystagon" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2/fC4H4O6.C2H7NS.2H/q-2;;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSKJTUFFDRENDM-FDWITEKJCU" RELATED InChIKey [ChEBI:] synonym: "Mercamine bitartrate" RELATED [ChemIDplus:] synonym: "Mercaptoethylamine bitartrate" RELATED [ChemIDplus:] xref: Beilstein:5166290 "Beilstein Registry Number" xref: ChemIDplus:27761-19-9 "CAS Registry Number" is_a: CHEBI:29256 ! thiol is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:15193 ! tartrate(2-) [Term] id: CHEBI:50387 name: tuberculosinol def: "A diterpenoid that has formula C20H34O." [] synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "halima-5,6-dien-15-ol" RELATED [ChEBI:] synonym: "InChI=1/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHFDWNJLUATPID-AHKHSGQUBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:23849 ! diterpenoid [Term] id: CHEBI:50388 name: tuberculosinyl diphosphate def: "The O-diphospho derivative of tuberculosinol." [] synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "halima-5(6),13-dien-15-ol" RELATED [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1/f/h21-22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPSHPRCHMGHBGC-PNUVGGPTDN" RELATED InChIKey [ChEBI:] synonym: "tuberculosinol diphosphate" RELATED [ChEBI:] is_a: CHEBI:36772 ! diterpenyl phosphate relationship: has_functional_parent CHEBI:50387 ! tuberculosinol relationship: is_conjugate_acid_of CHEBI:58822 ! tuberculosinyl diphosphate(3-) [Term] id: CHEBI:50389 name: alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucose synonym: "InChI=1/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBJQEBRMDXPWNX-QHOUIDNNBK" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:5039 name: ferrocytochrome c-552.5 synonym: "Ferrocytochrome c-552.5" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05184 "KEGG COMPOUND" is_a: CHEBI:16928 ! ferrocytochrome c is_a: CHEBI:38558 ! cytochrome c-552.5 [Term] id: CHEBI:50390 name: NAD(P)H:quinone oxidoreductase inhibitor def: "Compound that inhibits the flavoprotein that reversibly catalyzes the oxidation of NADH or NADPH." [] synonym: "DT Diaphorase inhibitor" RELATED [ChEBI:] synonym: "Menadione reductase inhibitor" RELATED [ChEBI:] synonym: "NAD(P)H Dehydrogenase (Quinone) inhibitor" RELATED [ChEBI:] synonym: "Phylloquinone reductase inhibitor" RELATED [ChEBI:] synonym: "Quinone reductase inhibitor" RELATED [ChEBI:] synonym: "Vitamin K reductase inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50391 name: N-alkylated alkaloid synonym: "N-alkylated alkaloid" EXACT [ChEBI:] synonym: "N-alkylated alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:50392 name: atrolactic acid def: "A 2-hydroxy monocarboxylic acid that has formula C9H10O3." [] synonym: "2-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-2-phenylpropionic acid" RELATED [ChemIDplus:] synonym: "2-Phenyllactic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxy-alpha-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylmandelic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NWCHELUCVWSRRS-KZFATGLACX" RELATED InChIKey [ChEBI:] xref: Beilstein:2208528 "Beilstein Registry Number" xref: ChemIDplus:515-30-0 "CAS Registry Number" is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid [Term] id: CHEBI:50393 name: warfarin(1-) def: "An organic anion that has formula C19H15O4." [] synonym: "2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/fC19H15O4/h21h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJVWKTKQMONHTI-BLBZAPKUCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:10033 ! warfarin [Term] id: CHEBI:50394 name: organic potassium salt synonym: "organic potassium salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:50395 name: indolamine synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "indolamine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:50396 name: naphthyloxyacetic acid synonym: "(naphthalenyloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:50397 name: 2-naphthyloxyacetic acid def: "A naphthyloxyacetic acid that has formula C12H10O3." [] synonym: "(2-naphthalenyloxy)acetic acid" RELATED [ChemIDplus:] synonym: "(2-naphthyloxy)acetic acid" RELATED [ChemIDplus:] synonym: "(beta-naphthalenyloxy)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(naphthalen-2-yloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-naphthoxyacetic acid" RELATED [ChemIDplus:] synonym: "2-NOXA" RELATED [NIST Chemistry WebBook:] synonym: "beta-naphthoxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-naphthyloxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZCJYMOBWVJQGV-NDKGDYFDCP" RELATED InChIKey [ChEBI:] synonym: "NOXA" RELATED [ChemIDplus:] synonym: "O-(2-naphthyl)glycolic acid" RELATED [ChemIDplus:] synonym: "OC(=O)COc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:1074148 "Beilstein Registry Number" xref: ChemIDplus:120-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:120-23-0 "CAS Registry Number" is_a: CHEBI:50396 ! naphthyloxyacetic acid [Term] id: CHEBI:50399 name: 3',4',7-trihydroxyisoflavone alt_id: CHEBI:112227 alt_id: CHEBI:33177 alt_id: CHEBI:34315 def: "A hydroxyisoflavone that has formula C15H10O5." [] synonym: "3',4',7-trihydroxyisoflavone" EXACT [ChemIDplus:] synonym: "3',4',7-Trihydroxyisoflavone" EXACT [KEGG COMPOUND:] synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDKGKOOLFLYZDL-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(c1)occ(-c1ccc(O)c(O)c1)c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:251800 "Beilstein Registry Number" xref: ChemIDplus:485-63-2 "CAS Registry Number" xref: KEGG COMPOUND:485-63-2 "CAS Registry Number" xref: KEGG COMPOUND:C14313 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone [Term] id: CHEBI:50400 name: alpha-berbine alt_id: CHEBI:11055 alt_id: CHEBI:18764 alt_id: CHEBI:35612 alt_id: CHEBI:411 def: "A berbine that has formula C17H17N." [] synonym: "(S)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "(S)-7,8,13,14-Tetrahydroprotoberberine" RELATED [KEGG COMPOUND:] synonym: "13aalpha-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3ccccc3CN1CCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "berbine" RELATED [ChemIDplus:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRLDZKPJJNASGG-KRWDZBQOBN" RELATED InChIKey [ChEBI:] xref: Beilstein:1347085 "Beilstein Registry Number" xref: ChemIDplus:131-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C05204 "KEGG COMPOUND" is_a: CHEBI:35611 ! berbine relationship: is_enantiomer_of CHEBI:35614 ! beta-berbine [Term] id: CHEBI:50401 name: cholestanoid synonym: "cholestanoids" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35516 ! cholestane [Term] id: CHEBI:50402 name: androstanoid synonym: "androstanoids" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35509 ! androstane [Term] id: CHEBI:50403 name: ergostanoid synonym: "ergostanoids" RELATED [CBN:] is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35512 ! ergostane [Term] id: CHEBI:50404 name: lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to lipoproteins." [] is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:50405 name: (Z)-octadec-11-enol def: "A fatty alcohol that has formula C18H36O." [] synonym: "(11Z)-octadec-11-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "cis-11-octadecenol" RELATED [ChEBI:] synonym: "InChI=1/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=XMLQWXUVTXCDDL-FPLPWBNLBC" RELATED InChIKey [ChEBI:] xref: Beilstein:1818012 "Beilstein Registry Number" is_a: CHEBI:24026 ! fatty alcohol [Term] id: CHEBI:50406 name: probe def: "A role played by a molecular entity used to study the microscopic environment." [] is_a: CHEBI:33232 ! application [Term] id: CHEBI:50407 name: acid-base indicator def: "An acid or base which exhibits a colour change on neutralization by the basic or acidic titrant at or near the equivalence point of a titration." [] synonym: "acid-base indicator" EXACT IUPAC_NAME [IUPAC:] synonym: "indicador acido-base" RELATED [IUPAC:] synonym: "indicateur acide-base" RELATED [IUPAC:] synonym: "Saeure-Base-Indikator" RELATED [ChEBI:] synonym: "Saeure-Base-Indikatoren" RELATED [ChEBI:] is_a: CHEBI:50410 ! colour indicator [Term] id: CHEBI:504070 name: 5'-O-[(R)-hydroxy(\{(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]adenosine alt_id: CHEBI:44124 is_a: CHEBI:38831 ! 2-benzofurans is_a: CHEBI:48103 ! dinucleotide analogue relationship: has_functional_parent CHEBI:40730 ! adenosine 5'-methylenediphosphate [Term] id: CHEBI:50408 name: visual indicator def: "A substance which participates in the titration reaction so as to give a visual change at or near the equivalence point of a titration." [] synonym: "indicador visual" RELATED [IUPAC:] synonym: "indicateur visuel" RELATED [IUPAC:] synonym: "visual indicator" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:47867 ! indicator [Term] id: CHEBI:50409 name: adsorption indicator def: "A substance which is adsorbed or desorbed with concomitant colour change at or near the equivalence point of a titration." [] synonym: "adsorption indicator" EXACT IUPAC_NAME [IUPAC:] synonym: "indicador de adsorcion" RELATED [IUPAC:] synonym: "indicateur par adsorption" RELATED [IUPAC:] is_a: CHEBI:50408 ! visual indicator [Term] id: CHEBI:50410 name: colour indicator synonym: "colour indicator" EXACT IUPAC_NAME [IUPAC:] synonym: "indicador de color" RELATED [IUPAC:] synonym: "indicateur colore" RELATED [IUPAC:] synonym: "indicateurs colores" RELATED [ChEBI:] is_a: CHEBI:50408 ! visual indicator [Term] id: CHEBI:50411 name: one-colour indicator def: "A colour indicator that is colourless on one side of the transition interval." [] synonym: "indicador monocolor" RELATED [IUPAC:] synonym: "indicador monocromico" RELATED [IUPAC:] synonym: "indicateur monocolore" RELATED [IUPAC:] synonym: "one-colour indicator" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50410 ! colour indicator [Term] id: CHEBI:50412 name: two-colour indicator def: "A colour indicator that possesses a different colour on each side of the transition interval." [] synonym: "indicador bicolor" RELATED [IUPAC:] synonym: "indicateur bicolore" RELATED [IUPAC:] synonym: "two-colour indicator" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50410 ! colour indicator [Term] id: CHEBI:50413 name: hydroxyaldehyde alt_id: CHEBI:24671 alt_id: CHEBI:5798 synonym: "Hydroxyaldehyde" EXACT [KEGG COMPOUND:] synonym: "hydroxyaldehydes" RELATED [ChEBI:] xref: KEGG COMPOUND:C06461 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:50414 name: methylpyridine synonym: "C6H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:50415 name: 2-methylpyridine alt_id: CHEBI:116167 alt_id: CHEBI:32545 alt_id: CHEBI:34297 def: "A methylpyridine that has formula C6H7N." [] synonym: "2-Mepy" RELATED [IUPAC:] synonym: "2-Methylpyridine" EXACT [KEGG COMPOUND:] synonym: "2-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-picoline" RELATED [NIST Chemistry WebBook:] synonym: "alpha-picoline" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BSKHPKMHTQYZBB-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "o-methylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "o-picoline" RELATED [NIST Chemistry WebBook:] xref: Beilstein:104581 "Beilstein Registry Number" xref: ChemIDplus:109-06-8 "CAS Registry Number" xref: Gmelin:2639 "Gmelin Registry Number" xref: KEGG COMPOUND:109-06-8 "CAS Registry Number" xref: KEGG COMPOUND:C14447 "KEGG COMPOUND" xref: NIST Chemistry WebBook:109-06-8 "CAS Registry Number" is_a: CHEBI:50414 ! methylpyridine [Term] id: CHEBI:50416 name: D-glucose 3-phosphate synonym: "3-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "D-glucose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:21006 ! D-glucose monophosphate [Term] id: CHEBI:50417 name: aldehydo-D-glucose 3-phosphate def: "A D-glucose 3-phosphate that has formula C6H13O9P." [] synonym: "(1S,2R,3R)-2,3,4-trihydroxy-1-[(1R)-1-hydroxy-2-oxoethyl]butyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-D-glucose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=SYHNZXHNEJUCJR-KCEOQOKWDT" RELATED InChIKey [ChEBI:] xref: Beilstein:1728989 "Beilstein Registry Number" is_a: CHEBI:50416 ! D-glucose 3-phosphate [Term] id: CHEBI:50418 name: 4-hydroxyphenylglycine alt_id: CHEBI:315864 def: "A glycine molecule carrying a 4-hydroxyphenyl substituent." [] synonym: "amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "amino(4-hydroxyphenyl)ethanoic acid" RELATED [ChEBI:] synonym: "C8H9NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCWONGJFPCTTL-WXRBYKJCCW" RELATED InChIKey [ChEBI:] synonym: "NC(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-hydroxyphenylglycine" RELATED [ChEBI:] synonym: "para-hydroxyphenylglycine" RELATED [ChEBI:] synonym: "PHPG" RELATED [ChEBI:] xref: Beilstein:513130 "Beilstein Registry Number" is_a: CHEBI:24662 ! hydroxy-amino acid relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:50420 name: bile alcohol is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:50421 name: cyprinol def: "A bile alcohol that has formula C27H48O5." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18?,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNMALBXXJSWZQY-VKYZUIDCBH" RELATED InChIKey [ChEBI:] is_a: CHEBI:50420 ! bile alcohol [Term] id: CHEBI:50422 name: 5alpha-cyprinol def: "A cyprinol that has formula C27H48O5." [] synonym: "3alpha,7alpha,12alpha,26,27-pentahydroxy-5alpha-cholestane" RELATED [ChEBI:] synonym: "5alpha-cholestane-3alpha,7alpha,12alpha,26,27-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JNMALBXXJSWZQY-BBBUMGABBA" RELATED InChIKey [ChEBI:] xref: Beilstein:9307028 "Beilstein Registry Number" xref: LIPID MAPS:LMST04030019 "LIPID MAPS instance" is_a: CHEBI:50421 ! cyprinol [Term] id: CHEBI:50423 name: NADPH oxidase inhibitor synonym: "NADPH oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50424 name: acrylate ester synonym: "2-propenoate ester" RELATED [ChEBI:] synonym: "2-propenoate esters" RELATED [ChEBI:] synonym: "acrylate esters" RELATED [ChEBI:] synonym: "prop-2-enoate ester" RELATED [ChEBI:] synonym: "prop-2-enoate esters" RELATED [ChEBI:] is_a: CHEBI:51702 ! enoate ester [Term] id: CHEBI:50425 name: inorganic disulfide def: "Compounds of structure RSSR' in which R and R' are inorganic groups." [] synonym: "inorganic disulfide" EXACT [ChEBI:] synonym: "inorganic disulfides" RELATED [ChEBI:] is_a: CHEBI:48343 ! disulfide [Term] id: CHEBI:50426 name: disulfanediylbis(phosphonic acid) def: "An inorganic disulfide that has formula H4O6P2S2." [] synonym: "disulfanediylbis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O6P2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QKBSYAOOLDJWIB-DLYQCVMXCM" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)SSP(O)(O)=O" RELATED SMILES [ChEBI:] xref: Gmelin:185142 "Gmelin Registry Number" is_a: CHEBI:33457 ! phosphorus oxoacid is_a: CHEBI:50425 ! inorganic disulfide [Term] id: CHEBI:50427 name: platelet aggregation inhibitor def: "A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system." [] synonym: "platelet aggregation inhibitors" RELATED [ChEBI:] is_a: CHEBI:50248 ! hematologic agent [Term] id: CHEBI:50428 name: indophenol synonym: "InChI=1/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=RSAZYXZUJROYKR-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] is_a: CHEBI:50193 ! quinone imine [Term] id: CHEBI:50429 name: (Z)-glutaconic acid def: "A glutaconic acid that has formula C5H6O4." [] synonym: "(2Z)-pent-2-enedioic acid" RELATED [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1-/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XVOUMQNXTGKGMA-WYDTYTMODY" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1722685 "Beilstein Registry Number" is_a: CHEBI:24309 ! glutaconic acid [Term] id: CHEBI:50430 name: N-(3-carboxypropanoyl)-N-hydroxyputrescine def: "A N-substituted putrescine that has formula C8H16N2O4." [] synonym: "4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:] synonym: "HSP" RELATED [ChEBI:] synonym: "InChI=1/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJMSTRBGVUJGAI-XWKXFZRBCE" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-N-succinylputrescine" RELATED [ChEBI:] synonym: "NCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26406 ! N-substituted putrescine [Term] id: CHEBI:50431 name: pre-putrebactin def: "A monocarboxylic acid that has formula C16H30N4O7." [] synonym: "4-{[4-({4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoyl}amino)butyl](hydroxy)amino}-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30N4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)/f/h18,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=MMTPETIUERTJQL-VIPGNQIUCV" RELATED InChIKey [ChEBI:] synonym: "NCCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:50432 name: putrebactin def: "A carboxamide that has formula C16H28N4O6." [] synonym: "1,11-dihydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONQBBCUWASUJGE-JLGFQASFCR" RELATED InChIKey [ChEBI:] synonym: "ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O" RELATED SMILES [ChEBI:] xref: CiteXplore:18630910 "PubMed citation" is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:50433 name: platelet glycoprotein-IIb/IIIa receptor antagonist def: "Antagonist of platelet surface glycoprotein-IIb/IIIa which has a key role in hemostasis and thrombosis such as platelet adhesion and aggregation." [] synonym: "platelet glycoprotein-IIb/IIIa receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 ! antagonist is_a: CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:50434 name: alcaligin def: "A carboxamide that has formula C16H28N4O8." [] synonym: "(8S,18S)-1,8,11,18-tetrahydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N4O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/t11-,12-/m0/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZZLZFXDNDCIOU-QUWDDPKPDX" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CCN(O)C(=O)CCC(=O)NC[C@@H](O)CCN(O)C(=O)CCC(=O)NC1" RELATED SMILES [ChEBI:] xref: Beilstein:4828691 "Beilstein Registry Number" xref: Gmelin:2074060 "Gmelin Registry Number" is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:50435 name: N-hydroxyputrescine def: "A N-substituted putrescine that has formula C4H12N2O." [] synonym: "C4H12N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BKPWWGCYCSOYNQ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N-hydroxybutane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCCNO" RELATED SMILES [ChEBI:] xref: Beilstein:2423955 "Beilstein Registry Number" xref: ChemIDplus:6536-85-2 "CAS Registry Number" is_a: CHEBI:26406 ! N-substituted putrescine [Term] id: CHEBI:50436 name: 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate alt_id: CHEBI:11308 alt_id: CHEBI:29683 def: "A taxane diterpenoid that has formula C22H34O3." [] synonym: "10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT [KEGG COMPOUND:] synonym: "10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C22H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMPKIAPYMZISRD-PQTWGXLHBD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:337515-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C11898 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104390006 "LIPID MAPS instance" is_a: CHEBI:47622 ! acetate ester is_a: CHEBI:50367 ! taxane diterpenoid [Term] id: CHEBI:50437 name: desferrioxamine E alt_id: CHEBI:603370 def: "A cyclic desferrioxamine that has formula C27H48N6O9." [] synonym: "1,12,23-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48N6O9" RELATED FORMULA [ChEBI:] synonym: "deferrioxamine E" RELATED [ChemIDplus:] synonym: "InChI=1/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)/f/h28-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=NHKCCADZVLTPPO-WRPLANPYCZ" RELATED InChIKey [ChEBI:] synonym: "nocardamin" RELATED [ChemIDplus:] synonym: "nocardamine" RELATED [ChemIDplus:] synonym: "ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:381704 "Beilstein Registry Number" xref: ChemIDplus:26605-16-3 "CAS Registry Number" is_a: CHEBI:50455 ! cyclic desferrioxamine [Term] id: CHEBI:50438 name: phenprocoumon alt_id: CHEBI:494229 def: "A chromenone that has formula C18H18O3." [] synonym: "3-(1'-Phenyl-propyl)-4-oxycoumarin" RELATED [ChemIDplus:] synonym: "3-(1-Phenylpropyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-Ethylbenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-Phenylpropyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one" RELATED [ChEMBL:] synonym: "C18H18O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCC(c1ccccc1)C2=C(O)c3ccccc3OC2=O" RELATED SMILES [ChEBI:] synonym: "fenprocumon" RELATED INN [ChEBI:] synonym: "Fenprocumone" RELATED [DrugBank:] synonym: "InChI=1/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQDAYGNAKTZFIW-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Phenprocoumarol" RELATED [ChemIDplus:] synonym: "Phenprocoumarole" RELATED [ChemIDplus:] synonym: "phenprocoumon" RELATED INN [ChemIDplus:] synonym: "phenprocoumone" RELATED INN [ChEBI:] synonym: "phenprocoumonum" RELATED INN [ChEBI:] synonym: "Phenprocumone" RELATED [DrugBank:] xref: Beilstein:1291115 "Beilstein Registry Number" xref: ChEMBL:17275317 "PubMed citation" xref: ChemIDplus:435-97-2 "CAS Registry Number" xref: DrugBank:DB00946 "DrugBank" xref: KEGG DRUG:D05457 "KEGG DRUG" xref: Patent:GB805748 "Patent" xref: Patent:US2723276 "Patent" xref: Patent:US2872457 "Patent" xref: Patent:US3239529 "Patent" is_a: CHEBI:38445 ! chromenone relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:50390 ! NAD(P)H:quinone oxidoreductase inhibitor [Term] id: CHEBI:50439 name: desferrioxamine G def: "An acyclic desferrioxamine that has formula C27H50N6O10." [] synonym: "32-amino-5,16,27-trihydroxy-4,12,15,23,26-pentaoxo-5,11,16,22,27-pentaazadotriacontan-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H50N6O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)/f/h29-30,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIVGUYBAQIHKPJ-XCOYIDDECN" RELATED InChIKey [ChEBI:] synonym: "NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4241478 "Beilstein Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:50454 ! acyclic desferrioxamine [Term] id: CHEBI:50440 name: N-hydroxycadaverine def: "A N-substituted cadaverine that has formula C5H14N2O." [] synonym: "C5H14N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LXKZVBUBAAGCLE-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N-hydroxypentane-1,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCCCNO" RELATED SMILES [ChEBI:] xref: Beilstein:1734399 "Beilstein Registry Number" is_a: CHEBI:50442 ! N-substituted cadaverine [Term] id: CHEBI:50441 name: N-substituted diamine is_a: CHEBI:23666 ! diamine [Term] id: CHEBI:50442 name: N-substituted cadaverine is_a: CHEBI:50441 ! N-substituted diamine relationship: has_functional_parent CHEBI:18127 ! cadaverine [Term] id: CHEBI:50443 name: N-(3-carboxypropanoyl)-N-hydroxycadaverine alt_id: CHEBI:338025 def: "A N-substituted cadaverine that has formula C9H18N2O4." [] synonym: "4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:] synonym: "HSC" RELATED [ChEBI:] synonym: "InChI=1/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VUXMGAKZQBQIAH-NDKGDYFDCF" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-N-succinylcadaverine" RELATED [ChEBI:] synonym: "NCCCCCN(O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5865747 "Beilstein Registry Number" is_a: CHEBI:50442 ! N-substituted cadaverine [Term] id: CHEBI:50444 name: adenosine phosphodiesterase inhibitor is_a: CHEBI:50218 ! phosphodiesterase inhibitor [Term] id: CHEBI:50445 name: adenosine deaminase inhibitor synonym: "adenosine deaminase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50446 name: 3-(hydroxyamino)phenol alt_id: CHEBI:11825 alt_id: CHEBI:34336 def: "A phenol that has formula C6H7NO2." [] synonym: "3-(hydroxyamino)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NAKOPKHXTPVJIZ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "ONc1cccc(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:2081237 "Beilstein Registry Number" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:50447 name: (S)-carnitinamide def: "A carnitinamide that has formula C7H17N2O2." [] synonym: "(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C[C@@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m0/s1/fC7H17N2O2/h8H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWIXGIMKELMNGH-LMGGTVLTDT" RELATED InChIKey [ChEBI:] xref: Beilstein:5731416 "Beilstein Registry Number" is_a: CHEBI:48604 ! carnitinamide relationship: is_enantiomer_of CHEBI:17159 ! (R)-carnitinamide [Term] id: CHEBI:50448 name: naphthylamine synonym: "Aminonaphthalin" RELATED [ChEBI:] synonym: "C10H9N" RELATED FORMULA [ChEBI:] synonym: "naftilamina" RELATED [ChEBI:] synonym: "naphthalenamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Naphthylamin" RELATED [ChEBI:] is_a: CHEBI:38034 ! aminonaphthalene is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:50450 name: 1-naphthylamine alt_id: CHEBI:190130 alt_id: CHEBI:34098 alt_id: CHEBI:50449 def: "A naphthylamine that has formula C10H9N." [] synonym: "1-aminonaphthalene" RELATED [ChemIDplus:] synonym: "1-naftilamina" RELATED [ChemIDplus:] synonym: "1-naphthalamine" RELATED [ChemIDplus:] synonym: "1-naphthalenamine" RELATED [NIST Chemistry WebBook:] synonym: "1-Naphthylamin" RELATED [ChemIDplus:] synonym: "1-Naphthylamine" EXACT [KEGG COMPOUND:] synonym: "alpha-aminonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthylamine" RELATED [NIST Chemistry WebBook:] synonym: "C10H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RUFPHBVGCFYCNW-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "naphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalen-1-ylamine" RELATED [NIST Chemistry WebBook:] synonym: "Nc1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:386133 "Beilstein Registry Number" xref: ChemIDplus:134-32-7 "CAS Registry Number" xref: Gmelin:165496 "Gmelin Registry Number" xref: KEGG COMPOUND:134-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C14790 "KEGG COMPOUND" xref: NIST Chemistry WebBook:134-32-7 "CAS Registry Number" is_a: CHEBI:50448 ! naphthylamine [Term] id: CHEBI:50451 name: 6-hydroxy-3,7-dimethyloctanoic acid def: "A hydroxy fatty acid that has formula C10H20O3." [] synonym: "6-hydroxy-3,7-dimethyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)CCC(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQBGVZDRJBTLDN-XWKXFZRBCI" RELATED InChIKey [ChEBI:] xref: Beilstein:1722781 "Beilstein Registry Number" is_a: CHEBI:24654 ! hydroxy fatty acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid [Term] id: CHEBI:50452 name: 6-hydroxy-3-isopropenylheptanoic acid def: "A hydroxy fatty acid that has formula C10H18O3." [] synonym: "6-hydroxy-3-(1-methylethenyl)heptanoic acid" RELATED [IUPAC:] synonym: "6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCC(CC(O)=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYDFAGFKCSWGI-XWKXFZRBCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:24654 ! hydroxy fatty acid [Term] id: CHEBI:50453 name: desferrioxamine is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:50454 name: acyclic desferrioxamine is_a: CHEBI:50453 ! desferrioxamine [Term] id: CHEBI:50455 name: cyclic desferrioxamine is_a: CHEBI:50453 ! desferrioxamine [Term] id: CHEBI:50456 name: desferrioxamine D1 synonym: "CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)/f/h28-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=IEYBTYRDMTXDKO-WRPLANPYCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:50454 ! acyclic desferrioxamine [Term] id: CHEBI:50457 name: diphenylfuran is_a: CHEBI:50458 ! diphenylfurans [Term] id: CHEBI:50458 name: diphenylfurans is_a: CHEBI:24129 ! furans is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:50459 name: 2,5-diphenylfuran alt_id: CHEBI:281844 def: "A diphenylfuran that has formula C16H12O." [] synonym: "2,5-diphenylfuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccc(o1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VUPDHIIPAKIKAB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "PPF" RELATED [NIST Chemistry WebBook:] xref: Beilstein:146933 "Beilstein Registry Number" xref: ChemIDplus:955-83-9 "CAS Registry Number" xref: NIST Chemistry WebBook:955-83-9 "CAS Registry Number" is_a: CHEBI:50457 ! diphenylfuran [Term] id: CHEBI:50460 name: substituted diphenylfuran is_a: CHEBI:50458 ! diphenylfurans [Term] id: CHEBI:50461 name: 2,4-diphenylfuran def: "A diphenylfuran that has formula C16H12O." [] synonym: "2,4-diphenylfuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1coc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O/c1-3-7-13(8-4-1)15-11-16(17-12-15)14-9-5-2-6-10-14/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQJDIUAEJBVXMV-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:8110 "Beilstein Registry Number" is_a: CHEBI:50457 ! diphenylfuran [Term] id: CHEBI:50462 name: citronellol alt_id: CHEBI:498945 def: "A monoterpenoid that has formula C10H20O." [] synonym: "2,3-Dihydrogeraniol" RELATED [NIST Chemistry WebBook:] synonym: "2,6-Dimethyl-2-octen-8-ol" RELATED [ChemIDplus:] synonym: "3,7-Dimethyl-6-octen-1-ol" RELATED [ChemIDplus:] synonym: "3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Citronellol" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O" RELATED FORMULA [ChemIDplus:] synonym: "CC(CCO)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "Cephrol" RELATED [NIST Chemistry WebBook:] synonym: "Elenol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QMVPMAAFGQKVCJ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:1362474 "Beilstein Registry Number" xref: ChemIDplus:106-22-9 "CAS Registry Number" xref: NIST Chemistry WebBook:106-22-9 "CAS Registry Number" is_a: CHEBI:25409 ! monoterpenoid [Term] id: CHEBI:50463 name: deoxygulose synonym: "deoxygulose" EXACT [ChEBI:] synonym: "deoxyguloses" RELATED [ChEBI:] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:50464 name: cis-vaccenic acid alt_id: CHEBI:30826 alt_id: CHEBI:46425 def: "The cis- isomer of vaccemic acid." [] synonym: "(11Z)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-11-octadecenoic acid" RELATED [ChemIDplus:] synonym: "asclepic acid" RELATED [EuroFIR:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-IFDSLVJTDB" RELATED InChIKey [ChEBI:] synonym: "VACCENIC ACID" RELATED [PDBeChem:] xref: Beilstein:1726565 "Beilstein Registry Number" xref: ChemIDplus:506-17-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01030076 "LIPID MAPS instance" xref: NIST Chemistry WebBook:506-17-2 "CAS Registry Number" xref: PDBeChem:VCA "PDBeChem" is_a: CHEBI:36023 ! vaccenic acid relationship: is_conjugate_acid_of CHEBI:30827 ! cis-vaccenate [Term] id: CHEBI:50465 name: dec-2-enoic acid def: "A monounsaturated fatty acid that has formula C10H18O2." [] synonym: "[H]C(=CCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBXVVIUZANZAU-WXRBYKJCCL" RELATED InChIKey [ChEBI:] xref: Beilstein:1754370 "Beilstein Registry Number" xref: ChemIDplus:3913-85-7 "CAS Registry Number" is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:50466 name: cis-dec-2-enoic acid def: "A dec-2-enoic acid that has formula C10H18O2." [] synonym: "(2Z)-dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-dec-2-enoic acid" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBXVVIUZANZAU-MAZWYTRCDP" RELATED InChIKey [ChEBI:] xref: Beilstein:1721990 "Beilstein Registry Number" is_a: CHEBI:50465 ! dec-2-enoic acid [Term] id: CHEBI:50467 name: trans-dec-2-enoic acid def: "A dec-2-enoic acid that has formula C10H18O2." [] synonym: "(2E)-dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-dec-2-enoic acid" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXBXVVIUZANZAU-LJLVIWCIDE" RELATED InChIKey [ChEBI:] xref: Beilstein:1721991 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030029 "LIPID MAPS instance" is_a: CHEBI:50465 ! dec-2-enoic acid [Term] id: CHEBI:50468 name: pyrrolidin-2-ylmethylamine def: "A pyrrolidine that has formula C5H12N2." [] synonym: "1-pyrrolidin-2-ylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrrolidinemethanamine" RELATED [ChemIDplus:] synonym: "C5H12N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKXFNABVHIUAC-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "NCC1CCCN1" RELATED SMILES [ChEBI:] xref: ChemIDplus:57734-57-3 "CAS Registry Number" xref: Gmelin:325442 "Gmelin Registry Number" is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:50469 name: phospholipase A2 inhibitor synonym: "phospholipase A2 inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50470 name: (R)-pyrrolidin-2-ylmethylamine def: "A pyrrolidin-2-ylmethylamine that has formula C5H12N2." [] synonym: "1-[(2R)-pyrrolidin-2-yl]methanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUKXFNABVHIUAC-RXMQYKEDBJ" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1CCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:4839749 "Beilstein Registry Number" is_a: CHEBI:50468 ! pyrrolidin-2-ylmethylamine relationship: is_enantiomer_of CHEBI:44632 ! (S)-pyrrolidin-2-ylmethylamine [Term] id: CHEBI:50471 name: primary arylamine is_a: CHEBI:32877 ! primary amine [Term] id: CHEBI:50472 name: anthracen-9-amine alt_id: CHEBI:234220 def: "An anthracenamine that has formula C14H11N." [] synonym: "10-anthracylamine" RELATED [ChemIDplus:] synonym: "9-aminoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "9-anthracenamine" RELATED [ChemIDplus:] synonym: "9-anthramine" RELATED [ChemIDplus:] synonym: "anthracen-9-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H11N/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LHNICELDCMPPDE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Nc1c2ccccc2cc3ccccc13" RELATED SMILES [ChEBI:] xref: ChemIDplus:2209405 "Beilstein Registry Number" xref: ChemIDplus:779-03-3 "CAS Registry Number" xref: NIST Chemistry WebBook:779-03-3 "CAS Registry Number" is_a: CHEBI:47800 ! anthracenamine [Term] id: CHEBI:50473 name: phenanthrenamine is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:50475 name: phenanthren-9-amine alt_id: CHEBI:233055 alt_id: CHEBI:40368 alt_id: CHEBI:50474 def: "A phenanthrenamine that has formula C14H11N." [] synonym: "9-AMINOPHENANTHRENE" RELATED [PDBeChem:] synonym: "9-aminophenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "9-phenanthrenamine" RELATED [NIST Chemistry WebBook:] synonym: "9-phenanthrylamine" RELATED [NIST Chemistry WebBook:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KIHQWOBUUIPWAN-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Nc1cc2ccccc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "phenanthren-9-amine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:2209422 "Beilstein Registry Number" xref: ChemIDplus:947-73-9 "CAS Registry Number" xref: NIST Chemistry WebBook:947-73-9 "CAS Registry Number" xref: PDBeChem:9AP "PDBeChem" is_a: CHEBI:50473 ! phenanthrenamine [Term] id: CHEBI:50476 name: diselane def: "A selenium hydride that has formula H2Se2." [] synonym: "[H][Se][Se][H]" RELATED SMILES [ChEBI:] synonym: "bis(hydridoselenium)(Se--Se)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen diselenide" RELATED [IUPAC:] synonym: "diselane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Se2" RELATED [IUPAC:] synonym: "H2Se2" RELATED FORMULA [ChEBI:] synonym: "HSeSeH" RELATED [IUPAC:] synonym: "InChI=1/H2Se2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=AVJWYAUVPWRPJX-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Gmelin:558110 "Gmelin Registry Number" is_a: CHEBI:36903 ! selenium hydride [Term] id: CHEBI:50477 name: butanoate ester synonym: "butanoate ester" EXACT [ChEBI:] synonym: "butanoate esters" RELATED [ChEBI:] synonym: "butyrate ester" RELATED [ChEBI:] synonym: "butyrate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30772 ! butyric acid [Term] id: CHEBI:50478 name: ditellane def: "A tellurium hydride that has formula H2Se2." [] synonym: "[H][Te][Te][H]" RELATED SMILES [ChEBI:] synonym: "bis(hydridotellurium)(Te--Te)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen ditellanide" RELATED [IUPAC:] synonym: "ditellane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Se2" RELATED FORMULA [ChEBI:] synonym: "H2Te2" RELATED [IUPAC:] synonym: "HTeTeH" RELATED [IUPAC:] synonym: "InChI=1/H2Te2/c1-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JVCDLODDVKFSTM-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Gmelin:239518 "Gmelin Registry Number" is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:50479 name: docosenoyl group synonym: "C22H41O" RELATED FORMULA [ChEBI:] synonym: "docosenoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:36031 ! docosenoic acid [Term] id: CHEBI:50480 name: icosenoyl group synonym: "C20H37O" RELATED FORMULA [ChEBI:] synonym: "icosenoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:50481 name: bayogenin def: "A pentacyclic triterpenoid that has formula C30H48O5." [] synonym: "(2beta,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid" RELATED [ChemIDplus:] synonym: "2beta,23-dihydroxyoleanolic acid" RELATED [ChEBI:] synonym: "2beta,3beta,23-trihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C30H48O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1/f/h34H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWNHLTKFBKYDOJ-ROXWXHFNDL" RELATED InChIKey [ChEBI:] xref: Beilstein:2712722 "Beilstein Registry Number" xref: ChemIDplus:6989-24-8 "CAS Registry Number" is_a: CHEBI:25872 ! pentacyclic triterpenoid relationship: has_parent_hydride CHEBI:36481 ! oleanane [Term] id: CHEBI:50482 name: heptatrienoic acid synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "heptatrienoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:59554 ! medium-chain fatty acid [Term] id: CHEBI:50483 name: trans,trans-hepta-2,4,6-trienoic acid def: "A hepta-2,4,6-trienoic acid that has formula C7H8O2." [] synonym: "(2E,4E)-hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCUVXOXNOUYJN-ZKGULNRJDO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C=C" RELATED SMILES [ChEBI:] xref: Beilstein:1743473 "Beilstein Registry Number" is_a: CHEBI:50484 ! hepta-2,4,6-trienoic acid [Term] id: CHEBI:50484 name: hepta-2,4,6-trienoic acid def: "A heptatrienoic acid that has formula C7H8O2." [] synonym: "[H]C(C=C)=C([H])C([H])=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCUVXOXNOUYJN-FZOZFQFYCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:50482 ! heptatrienoic acid [Term] id: CHEBI:50485 name: cellobioside synonym: "cellobioside" EXACT [ChEBI:] synonym: "cellobiosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:50486 name: heptatrienoyl group synonym: "C7H7O" RELATED FORMULA [ChEBI:] synonym: "heptatrienoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:50487 name: cis,trans-hepta-2,4,6-trienoic acid def: "A hepta-2,4,6-trienoic acid that has formula C7H8O2." [] synonym: "(2Z,4E)-hepta-2,4,6-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUCUVXOXNOUYJN-JIHODDIGDP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C=C/C=C" RELATED SMILES [ChEBI:] xref: Beilstein:7853871 "Beilstein Registry Number" is_a: CHEBI:50484 ! hepta-2,4,6-trienoic acid [Term] id: CHEBI:50488 name: dihydrolipoyl group synonym: "6,8-dimercaptooctanoyl" RELATED [IUPAC:] synonym: "6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:50489 name: (S)-dihydrolipoyl group synonym: "(6S)-6,8-dimercaptooctanoyl" RELATED [IUPAC:] synonym: "(6S)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50488 ! dihydrolipoyl group relationship: is_enantiomer_of CHEBI:30319 ! (R)-dihydrolipoyl group relationship: is_substituent_group_from CHEBI:30318 ! (S)-dihydrolipoic acid [Term] id: CHEBI:50491 name: haloalkyl group def: "A group derived from a haloalkane by removal of a hydrogen atom." [] synonym: "haloalkyl groups" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:50492 name: thiocarbonyl compound def: "Any compound containing the thiocarbonyl group, C=S." [] synonym: "thiocarbonyl compounds" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound relationship: has_part CHEBI:30256 ! thiocarbonyl group [Term] id: CHEBI:50493 name: dithiosulfuric acid synonym: "H2O2S3" RELATED FORMULA [ChEBI:] synonym: "sulfurodithioic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33402 ! sulfur oxoacid [Term] id: CHEBI:50494 name: sulfurodithioic O,O-acid def: "A dithiosulfuric acid that has formula H2O2S3." [] synonym: "[H]OS(=S)(=S)O[H]" RELATED SMILES [ChEBI:] synonym: "H2O2S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOBBGWUQJYXTQU-KRMADWITCM" RELATED InChIKey [ChEBI:] synonym: "sulfurodithioic O,O-acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50493 ! dithiosulfuric acid relationship: is_enantiomer_of CHEBI:50495 ! sulfurodithioic S,S-acid [Term] id: CHEBI:50495 name: sulfurodithioic S,S-acid def: "A dithiosulfuric acid that has formula H2O2S3." [] synonym: "[H]SS(=O)(=O)S[H]" RELATED SMILES [ChEBI:] synonym: "H2O2S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOBBGWUQJYXTQU-ICLDPWEWCK" RELATED InChIKey [ChEBI:] synonym: "sulfurodithioic S,S-acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50493 ! dithiosulfuric acid relationship: is_enantiomer_of CHEBI:50494 ! sulfurodithioic O,O-acid [Term] id: CHEBI:50496 name: pentaatomic sulfur synonym: "S5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 ! elemental sulfur [Term] id: CHEBI:50497 name: octadec-6-enoyl group synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50499 ! octadecenoyl group relationship: is_substituent_group_from CHEBI:36022 ! octadec-6-enoic acid [Term] id: CHEBI:50498 name: vaccenate def: "A long-chain fatty acid anion that has formula C18H33O2." [] synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/fC18H33O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWHZIFQPPBDJPM-BHGWQSOZCN" RELATED InChIKey [ChEBI:] synonym: "octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:57560 ! long-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:36023 ! vaccenic acid [Term] id: CHEBI:50499 name: octadecenoyl group synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "octadecenoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group [Term] id: CHEBI:5050 name: fexofenadine alt_id: CHEBI:181683 def: "A piperidine-based anti-histamine compound." [] synonym: "4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid" RELATED [KEGG COMPOUND:] synonym: "C32H39NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carboxyterfenadine" RELATED [ChemIDplus:] synonym: "CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Fexofenadine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/f/h35H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWTNPBWLLIMQHL-CSKMVECVCC" RELATED InChIKey [ChEBI:] synonym: "Terfenadine acid metabolite" RELATED [ChemIDplus:] synonym: "Terfenadine carboxylate" RELATED [ChemIDplus:] synonym: "Terfenadine-COOH" RELATED [ChemIDplus:] xref: Beilstein:6832242 "Beilstein Registry Number" xref: ChemIDplus:83799-24-0 "CAS Registry Number" xref: DrugBank:DB00950 "DrugBank" xref: KEGG COMPOUND:83799-24-0 "CAS Registry Number" xref: KEGG COMPOUND:C06999 "KEGG COMPOUND" xref: Patent:DE3007498 "Patent" xref: Patent:US4254129 "Patent" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:32876 ! tertiary amine relationship: has_functional_parent CHEBI:16135 ! isobutyric acid relationship: has_role CHEBI:37955 ! H1-receptor antagonist [Term] id: CHEBI:50500 name: octadec-9-enoyl group synonym: "C18H33O" RELATED FORMULA [ChEBI:] synonym: "octadec-9-enoyl" RELATED [ChEBI:] is_a: CHEBI:50499 ! octadecenoyl group relationship: is_substituent_group_from CHEBI:36021 ! octadec-9-enoic acid [Term] id: CHEBI:50501 name: parinaroyl group is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:32408 ! parinaric acid [Term] id: CHEBI:50502 name: dihydropteroate synthetase inhibitor def: "A compound or agent that combines with dihydropteroate synthetase, an enzyme that catalyzes the formation of dihydropteroate from p-aminobenzoic acid and dihydropteridine-hydroxymethyl-pyrophosphate." [] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50503 name: laxative def: "An agent that produces a soft formed stool, and relax and loosen the bowels, typically used over a protracted period, to relieve constipation." [] synonym: "laxante" RELATED [ChEBI:] synonym: "laxatives" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50504 name: osmotic diuretic def: "Compound that increase urine volume by increasing the amount of osmotically active solute in the urine. It also increases the osmolarity of plasma." [] is_a: CHEBI:35498 ! diuretic [Term] id: CHEBI:50505 name: sweetening agent def: "Substance that sweeten food, beverages, medications, etc." [] is_a: CHEBI:35617 ! flavouring agent [Term] id: CHEBI:50506 name: phentermine hydrochloride def: "An organic chloride salt that has formula C10H15N.HCl." [] synonym: "1-Phenyl-2-methyl-2-aminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "2-methyl-1-phenylpropan-2-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CC(C)([NH3+])Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Adipex-P" RELATED BRAND_NAME [DrugBank:] synonym: "Benzeneethanamine, alpha,alpha-dimethyl, hydrochloride" RELATED [ChemIDplus:] synonym: "C10H15N.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C10H16ClN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H/fC10H16N.Cl/h11H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NCAIGTHBQTXTLR-ZUCDWZCTCA" RELATED InChIKey [ChEBI:] synonym: "Phenyl-t-butylamine hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:3912379 "Beilstein Registry Number" xref: ChemIDplus:1197-21-3 "CAS Registry Number" xref: DrugBank:DB00191 "DrugBank" xref: KEGG DRUG:D05459 "KEGG DRUG" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:8080 ! phentermine [Term] id: CHEBI:50507 name: appetite depressant def: "Agent that is used to decrease appetite." [] is_a: CHEBI:50780 ! appetite regulator [Term] id: CHEBI:50508 name: phentermine(1+) def: "An organic cation that has formula C10H16N." [] synonym: "C10H16N" RELATED FORMULA [ChEBI:] synonym: "CC(C)([NH3+])Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1/fC10H16N/h11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHVAGZRUROJKS-DTNKXAKLCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:8080 ! phentermine [Term] id: CHEBI:50509 name: potassium channel blocker def: "An agent that inhibits cell membrane glycoproteins that are selectively permeable to potassium ions." [] is_a: CHEBI:50510 ! potassium channel modulator [Term] id: CHEBI:50510 name: potassium channel modulator is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:50511 name: bipyridines def: "Compounds containing a bipyridine group." [] synonym: "bipyridyls" RELATED [ChEBI:] is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:50512 name: lidocaine hydrochloride def: "A hydrochloride that has formula C14H22N2O.HCl." [] synonym: "2-Diethylamino-2',6'-acetoxylidide hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CCN(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "alpha-Diethylamino-2,6-acetoxylidine hydrochloride" RELATED [ChemIDplus:] synonym: "Alphacaine N" RELATED BRAND_NAME [DrugBank:] synonym: "Alphacaine SP" RELATED BRAND_NAME [DrugBank:] synonym: "Anestacon" RELATED BRAND_NAME [DrugBank:] synonym: "C14H22N2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C14H23ClN2O" RELATED FORMULA [ChEBI:] synonym: "Esracaine" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H/fC14H22N2O.Cl.H/h15H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYBQHJMYDGVZRY-SYIYBUFICK" RELATED InChIKey [ChEBI:] synonym: "Lidocaine hydrochloride anhydrous" RELATED [ChemIDplus:] synonym: "Lidocaton" RELATED BRAND_NAME [ChEBI:] synonym: "Lidopen" RELATED BRAND_NAME [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "omega-Diethylamino-2,6-dimethylacetanilide hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:3917968 "Beilstein Registry Number" xref: ChemIDplus:73-78-9 "CAS Registry Number" xref: DrugBank:DB00281 "DrugBank" xref: KEGG DRUG:D02086 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:6456 ! lidocaine [Term] id: CHEBI:50513 name: mydriatic agent def: "Agent that dilates the pupil. Used in eye diseases and to facilitate eye examination. It may be either a sympathomimetic or parasympatholytic. The latter cause cycloplegia or paralysis of accommodation at high doses and may precipitate glaucoma." [] synonym: "mydriatics" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50514 name: vasoconstrictor agent def: "Drug used to cause constriction of the blood vessels." [] is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:50515 name: 24-hydroxycholesterol def: "A 24-hydroxy steroid that has formula C27H46O2." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOWMKBFJCNLRTC-GHMQSXNDBT" RELATED InChIKey [ChEBI:] xref: Beilstein:5601486 "Beilstein Registry Number" is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:50516 name: (24R)-24-hydroxycholesterol alt_id: CHEBI:386951 def: "A 24-hydroxycholesterol that has formula C27H46O2." [] synonym: "(24R)-cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOWMKBFJCNLRTC-RNCHBCSGBT" RELATED InChIKey [ChEBI:] xref: Beilstein:3218473 "Beilstein Registry Number" is_a: CHEBI:50515 ! 24-hydroxycholesterol is_a: CHEBI:53030 ! oxysterol [Term] id: CHEBI:50517 name: 7alpha,24-dihydroxycholesterol def: "A 24-hydroxy steroid that has formula C27H46O3." [] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNCHPOYZMVVJCK-ZANKPZNPBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36865 ! 24-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:50518 name: (24R)-7alpha,24-dihydroxycholesterol alt_id: CHEBI:58823 def: "A 7alpha,24-dihydroxycholesterol that has formula C27H46O3." [] synonym: "(24R)-cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNCHPOYZMVVJCK-DIPBILQQBK" RELATED InChIKey [ChEBI:] is_a: CHEBI:50517 ! 7alpha,24-dihydroxycholesterol is_a: CHEBI:53030 ! oxysterol [Term] id: CHEBI:50519 name: sulfoacetic acid alt_id: CHEBI:34987 alt_id: CHEBI:49876 def: "The C-sulfo derivative of acetic acid." [] synonym: "2-sulfoacetic acid" RELATED [ChemIDplus:] synonym: "C2H4O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/f/h3,5H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGGIJOLULBJGTQ-URFANOEDCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Sulfoacetate" RELATED [KEGG COMPOUND:] synonym: "sulfoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfoacetic acid" EXACT [KEGG COMPOUND:] synonym: "sulfoethanoic acid" RELATED [ChemIDplus:] synonym: "sulphoacetic acid" RELATED [ChemIDplus:] xref: ChemIDplus:123-43-3 "CAS Registry Number" xref: ChemIDplus:1764390 "Beilstein Registry Number" xref: Gmelin:82570 "Gmelin Registry Number" xref: KEGG COMPOUND:123-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C14179 "KEGG COMPOUND" xref: PDBeChem:SAT "PDBeChem" is_a: CHEBI:38031 ! carboxyalkanesulfonic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:58824 ! sulfonatoacetate [Term] id: CHEBI:50520 name: benzamido group synonym: "(phenylcarbonyl)amino" RELATED [ChEBI:] synonym: "benzamido" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoylamino" RELATED [IUPAC:] synonym: "C6H5-CO-NH-" RELATED [IUPAC:] synonym: "C7H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:28179 ! benzamide [Term] id: CHEBI:50521 name: N-methylnicotinic acid synonym: "3-carboxy-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1/fC7H8NO2/h9H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWNNZCOKKKDOPX-KVYCJBMLCT" RELATED InChIKey [ChEBI:] xref: Beilstein:3904771 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15940 ! nicotinic acid relationship: is_conjugate_acid_of CHEBI:18123 ! N-methylnicotinate [Term] id: CHEBI:50522 name: monoterpene alkaloid synonym: "monoterpene alkaloids" RELATED [ChEBI:] is_a: CHEBI:26871 ! terpene alkaloid [Term] id: CHEBI:50523 name: butenolide alt_id: CHEBI:22960 alt_id: CHEBI:38121 synonym: "2-furanone" RELATED [ChEBI:] synonym: "butenolides" RELATED [ChEBI:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "furan-2-one" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24129 ! furans is_a: CHEBI:37581 ! gamma-lactone [Term] id: CHEBI:50524 name: catecholate(1-) def: "A phenolate anion that has formula C6H5O2." [] synonym: "2-hydroxyphenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-1/fC6H5O2/h7h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCIMNLLNPGFGHC-PQPAZNOBCB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1[O-]" RELATED SMILES [ChEBI:] synonym: "pyrocatechol monoanion" RELATED [ChEBI:] xref: Beilstein:3904355 "Beilstein Registry Number" xref: Gmelin:142204 "Gmelin Registry Number" is_a: CHEBI:50525 ! phenolate anion relationship: is_conjugate_acid_of CHEBI:32402 ! catecholate(2-) relationship: is_conjugate_base_of CHEBI:18135 ! catechol [Term] id: CHEBI:50525 name: phenolate anion synonym: "phenolate anions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:50526 name: phenolate def: "Salts of phenols" [] synonym: "[O-]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C6H5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1/fC6H5O/h7h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISWSIDIOOBJBQZ-YNGBARKCCR" RELATED InChIKey [ChEBI:] synonym: "Phenol ion" RELATED [ChemIDplus:] synonym: "phenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenoxide anion" RELATED [NIST Chemistry WebBook:] synonym: "Phenoxy ion" RELATED [ChemIDplus:] xref: Beilstein:3587965 "Beilstein Registry Number" xref: ChemIDplus:3229-70-7 "CAS Registry Number" xref: Gmelin:2793 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3229-70-7 "CAS Registry Number" is_a: CHEBI:50525 ! phenolate anion relationship: is_conjugate_base_of CHEBI:15882 ! phenol [Term] id: CHEBI:50527 name: arsenic oxide synonym: "arsenic oxides" RELATED [ChEBI:] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:50528 name: FMNH(.) def: "A flavin mononucleotide that has formula C17H22N4O9P." [] synonym: "C17H22N4O9P" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "flavin mononucleotide semiquinone radical" RELATED [ChEBI:] synonym: "InChI=1/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1/f/h19-20,27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=QRMADBXCFSIJKL-YLPNMRMDDE" RELATED InChIKey [ChEBI:] xref: Beilstein:4056977 "Beilstein Registry Number" is_a: CHEBI:24041 ! flavin mononucleotide [Term] id: CHEBI:50529 name: pentaketide def: "Polyketide compounds that are synthesized from five ketide units. They are derivatives of a 10-carbon skeleton." [] synonym: "nonaketide" RELATED [ChEBI:] synonym: "pentaketides" RELATED [ChEBI:] is_a: CHEBI:26188 ! polyketide [Term] id: CHEBI:50530 name: tetradeoxyhexose synonym: "tetradeoxyhexose" EXACT [ChEBI:] synonym: "tetradeoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:50531 name: (R)-beta-alanopine def: "The N-(2-carboxyethyl) derivative of L-alanine." [] synonym: "(2R)-2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-IUHXBNEWDB" RELATED InChIKey [ChEBI:] synonym: "N-(2-carboxyethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(D-1-carboxyethyl)-beta-alanine" RELATED [IUBMB:] is_a: CHEBI:15337 ! beta-alanopine relationship: is_conjugate_acid_of CHEBI:58825 ! (R)-beta-alanopine(1-) relationship: is_enantiomer_of CHEBI:50532 ! (S)-beta-alanopine [Term] id: CHEBI:50532 name: (S)-beta-alanopine def: "A beta-alanopine that has formula C6H11NO4." [] synonym: "(2S)-2-[(2-carboxyethyl)amino]propanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-ZEACDCQADR" RELATED InChIKey [ChEBI:] synonym: "N-(2-carboxyethyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6775317 "Beilstein Registry Number" is_a: CHEBI:15337 ! beta-alanopine relationship: is_enantiomer_of CHEBI:50531 ! (R)-beta-alanopine [Term] id: CHEBI:50533 name: protein denaturant is_a: CHEBI:33232 ! application [Term] id: CHEBI:50534 name: butyl isothiocyanate synonym: "CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LIMQQADUEULBSO-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:52221 ! isothiocyanate [Term] id: CHEBI:50535 name: tin coordination entity synonym: "tin coordination compounds" RELATED [ChEBI:] synonym: "tin coordination entities" RELATED [ChEBI:] synonym: "tin coordination entity" EXACT [ChEBI:] is_a: CHEBI:27008 ! tin molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:50536 name: phosphorus coordination entity synonym: "phosphorus coordination compounds" RELATED [ChEBI:] synonym: "phosphorus coordination entities" RELATED [ChEBI:] synonym: "phosphorus coordination entity" EXACT [ChEBI:] is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:50537 name: cis-N-methyl-alpha-berbine alt_id: CHEBI:10485 alt_id: CHEBI:12806 alt_id: CHEBI:23304 def: "A N-methyl-alpha-berbine that has formula C18H20N." [] synonym: "(7S,13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3ccccc3C[N@+]1(C)CCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "C18H20N" RELATED FORMULA [ChEBI:] synonym: "cis-N-methyl-(S)-7,8,13,14-tetrahydroprotoberberine" RELATED [UniProt:] synonym: "cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXEKXCPIKGSIDD-OALUTQOABZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05318 "KEGG COMPOUND" is_a: CHEBI:50538 ! N-methyl-alpha-berbine [Term] id: CHEBI:50538 name: N-methyl-alpha-berbine synonym: "(13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21" RELATED SMILES [ChEBI:] synonym: "C18H20N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXEKXCPIKGSIDD-OYKVQYDMBR" RELATED InChIKey [ChEBI:] xref: Beilstein:6146911 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:50400 ! alpha-berbine [Term] id: CHEBI:50539 name: thiolate anion alt_id: CHEBI:58617 synonym: "[S-][*]" RELATED SMILES [ChEBI:] synonym: "thiolate" RELATED [ChEBI:] synonym: "thiolate anion" EXACT [ChEBI:] synonym: "thiolate anions" RELATED [ChEBI:] synonym: "thiolates" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:50540 name: (S)-cis-N-methylcanadine def: "A (S)-N-methylcanadine that has formula C21H24NO4." [] synonym: "(7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "C21H24NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPABSWBNWMXCHM-JTSKRJEEBE" RELATED InChIKey [ChEBI:] xref: Beilstein:4239338 "Beilstein Registry Number" is_a: CHEBI:16512 ! (S)-N-methylcanadine [Term] id: CHEBI:50541 name: (S)-trans-N-methylcanadine def: "A (S)-N-methylcanadine that has formula C21H24NO4." [] synonym: "(7R,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@@+]1(C)CCc1cc3OCOc3cc21" RELATED SMILES [ChEBI:] synonym: "C21H24NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPABSWBNWMXCHM-HTAPYJJXBS" RELATED InChIKey [ChEBI:] xref: Beilstein:4239337 "Beilstein Registry Number" is_a: CHEBI:16512 ! (S)-N-methylcanadine [Term] id: CHEBI:50542 name: menthofuran def: "A 1-benzofuran that has formula C10H14O." [] synonym: "3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "3,9-epoxy-p-mentha-3,8-diene" RELATED [NIST Chemistry WebBook:] synonym: "4,5,6,7-tetrahydro-3,6-dimethylbenzofuran" RELATED [ChemIDplus:] synonym: "4,5,6,7-tetrahydro-3,6-dimethylcoumarone" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YGWKXXYGDYYFJU-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:112934 "Beilstein Registry Number" xref: ChemIDplus:494-90-6 "CAS Registry Number" xref: NIST Chemistry WebBook:494-90-6 "CAS Registry Number" is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:50543 name: cis-isoeugenol alt_id: CHEBI:581935 def: "An isoeugenol that has formula C10H12O2." [] synonym: "(Z)-2-methoxy-4-propenylphenol" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-Isoeugenol" RELATED [ChemIDplus:] synonym: "2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:] synonym: "cis-2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:] synonym: "cis-4-Propenylguaiacol" RELATED [ChemIDplus:] synonym: "COc1cc(\\C=C/C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIOGJUNALELMI-ARJAWSKDBZ" RELATED InChIKey [ChEBI:] synonym: "iso-Eugenol 1" RELATED [NIST Chemistry WebBook:] synonym: "Isoeugenol (II)" RELATED [NIST Chemistry WebBook:] synonym: "Isoeugenol cis-form" RELATED [ChemIDplus:] xref: Beilstein:1909603 "Beilstein Registry Number" xref: ChemIDplus:5912-86-7 "CAS Registry Number" xref: NIST Chemistry WebBook:5912-86-7 "CAS Registry Number" is_a: CHEBI:18224 ! isoeugenol [Term] id: CHEBI:50544 name: (-)-menthofuran def: "A menthofuran that has formula C10H14O." [] synonym: "(6S)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGWKXXYGDYYFJU-ZETCQYMHBI" RELATED InChIKey [ChEBI:] xref: Beilstein:5245714 "Beilstein Registry Number" is_a: CHEBI:50542 ! menthofuran relationship: is_enantiomer_of CHEBI:6750 ! (+)-menthofuran [Term] id: CHEBI:50545 name: trans-isoeugenol alt_id: CHEBI:428155 def: "An isoeugenol that has formula C10H12O2." [] synonym: "2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:] synonym: "COc1cc(\\C=C\\C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=BJIOGJUNALELMI-ONEGZZNKBO" RELATED InChIKey [ChEBI:] synonym: "iso-Eugenol 2" RELATED [NIST Chemistry WebBook:] synonym: "Isoeugenol (I)" RELATED [NIST Chemistry WebBook:] synonym: "Isoeugenol E" RELATED [NIST Chemistry WebBook:] synonym: "Isoeugenol trans-form" RELATED [ChemIDplus:] synonym: "Isoeugenol Z" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-methoxy-4-(1-propenyl)phenol" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-Methoxy-4-propenylphenol" RELATED [ChemIDplus:] synonym: "trans-p-Propenylquaiacol" RELATED [ChemIDplus:] xref: Beilstein:2046156 "Beilstein Registry Number" xref: ChemIDplus:5932-68-3 "CAS Registry Number" xref: NIST Chemistry WebBook:5932-68-3 "CAS Registry Number" is_a: CHEBI:18224 ! isoeugenol [Term] id: CHEBI:50547 name: 3-(beta-D-ribofuranosyl)uric acid alt_id: CHEBI:50546 alt_id: CHEBI:9887 def: "A (beta-D-ribofuranosyl)uric acid that has formula C10H12N4O7." [] synonym: "3-beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ribosyluric acid" RELATED [ChemIDplus:] synonym: "7,9-dihydro-3-beta-D-ribofuranosyl-1H-purine-2,6,8(3H)-trione" RELATED [ChemIDplus:] synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MFGPUMDDJCTHOI-JVEQZYQRDJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c2c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "Urate-3-ribonucleoside" RELATED [KEGG COMPOUND:] synonym: "uric acid ribonucleoside" RELATED [ChemIDplus:] synonym: "uric acid riboside" RELATED [ChemIDplus:] xref: Beilstein:900193 "Beilstein Registry Number" xref: ChemIDplus:2124-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C05513 "KEGG COMPOUND" is_a: CHEBI:50549 ! (beta-D-ribofuranosyl)uric acid [Term] id: CHEBI:50548 name: 9-(beta-D-ribofuranosyl)uric acid def: "A (beta-D-ribofuranosyl)uric acid that has formula C10H12N4O7." [] synonym: "8-oxoxanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" RELATED [IUPAC:] synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8-/m1/s1/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XRFDFDQNRIGZOW-JVEQZYQRDX" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:847585 "Beilstein Registry Number" is_a: CHEBI:50549 ! (beta-D-ribofuranosyl)uric acid [Term] id: CHEBI:50549 name: (beta-D-ribofuranosyl)uric acid synonym: "beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N4O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:26399 ! purine ribonucleoside [Term] id: CHEBI:50550 name: cis-isomethyleugenol def: "An isomethyleugenol that has formula C11H14O2." [] synonym: "(Z)-methyl isoeugenol" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dimethoxy-4-[(1Z)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:] synonym: "cis-4-Propenyl veratrole" RELATED [ChemIDplus:] synonym: "cis-Methyl isoeugenol" RELATED [ChemIDplus:] synonym: "COc1ccc(\\C=C/C)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=NNWHUJCUHAELCL-PLNGDYQABB" RELATED InChIKey [ChEBI:] xref: Beilstein:1911284 "Beilstein Registry Number" xref: ChemIDplus:6380-24-1 "CAS Registry Number" xref: NIST Chemistry WebBook:6380-24-1 "CAS Registry Number" is_a: CHEBI:14469 ! isomethyleugenol [Term] id: CHEBI:50552 name: naphthalenetrisulfonate is_a: CHEBI:25478 ! naphthalenesulfonate [Term] id: CHEBI:50553 name: mancude carbobicyclic parent synonym: "carbobicyclic mancude-ring parents" RELATED [ChEBI:] synonym: "mancude carbobicyclic parents" RELATED [ChEBI:] is_a: CHEBI:35573 ! organic mancude parent is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:50554 name: diatomic halohalide is_a: CHEBI:37765 ! halohalide [Term] id: CHEBI:50555 name: lambda(4)-tellane def: "A tellurium hydride that has formula H4Te." [] synonym: "[H][Te]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "H4Te" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4Te/h1H4" RELATED InChI [ChEBI:] synonym: "InChIKey=BYADSUHJKDFAEG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "lambda(4)-tellane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:674128 "Gmelin Registry Number" is_a: CHEBI:36649 ! tellurium hydride [Term] id: CHEBI:50556 name: hydrogen trithiocarbonate def: "A thiocarbonyl compound that has formula CHS3." [] synonym: "CHS3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-1/fCHS3/h2H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIZCIEIDIFGZSS-VPDRGSQDCN" RELATED InChIKey [ChEBI:] synonym: "SC([S-])=S" RELATED SMILES [ChEBI:] synonym: "sulfanidodisulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:239755 "Gmelin Registry Number" is_a: CHEBI:50492 ! thiocarbonyl compound relationship: is_conjugate_acid_of CHEBI:30258 ! trithiocarbonate relationship: is_conjugate_base_of CHEBI:36967 ! carbonotrithioic acid [Term] id: CHEBI:50557 name: diaquaoxonium def: "An oxygen hydride that has formula H7O3." [] synonym: "[H][O]([H])[H][O+]([H])[H][O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "diaquaoxonium" EXACT IUPAC_NAME [IUPAC:] synonym: "H7O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H7O3/c1-4-3-5-2/h3H,1-2H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCRQMEINLDAQHI-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Gmelin:1838 "Gmelin Registry Number" xref: NIST Chemistry WebBook:23108-28-3 "CAS Registry Number" is_a: CHEBI:33693 ! oxygen hydride [Term] id: CHEBI:50558 name: monoatomic uranium synonym: "atomic uranium" RELATED [ChEBI:] synonym: "U" RELATED FORMULA [ChEBI:] is_a: CHEBI:50559 ! elemental uranium [Term] id: CHEBI:50559 name: elemental uranium is_a: CHEBI:33499 ! uranium molecular entity [Term] id: CHEBI:50560 name: diuranium def: "An elemental uranium that has formula U2." [] synonym: "[U]#[U]" RELATED SMILES [ChEBI:] synonym: "diuranium(U--U)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2U" RELATED InChI [ChEBI:] synonym: "InChIKey=VANPZBANAIIRJW-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "U2" RELATED FORMULA [ChEBI:] xref: Gmelin:396577 "Gmelin Registry Number" is_a: CHEBI:50559 ! elemental uranium [Term] id: CHEBI:50561 name: sinapoyl group synonym: "(1E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxoprop-1-en-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:15714 ! sinapic acid [Term] id: CHEBI:50562 name: tartrate def: "A salt of the organic compound tartaric acid." [] synonym: "tartrates" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:50563 name: iridoid monoterpenoid synonym: "iridoid monoterpenoid" EXACT [ChEBI:] synonym: "iridoid monoterpenoids" RELATED [ChEBI:] is_a: CHEBI:25409 ! monoterpenoid [Term] id: CHEBI:50565 name: N-acetyl-beta-D-glucosamine 6-phosphate def: "A N-acetyl-D-glucosamine 6-phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-FZTXASCUDM" RELATED InChIKey [ChEBI:] xref: Beilstein:4524841 "Beilstein Registry Number" is_a: CHEBI:15784 ! N-acetyl-D-glucosamine 6-phosphate relationship: is_conjugate_acid_of CHEBI:58826 ! N-acetyl-beta-D-glucosamine 6-phosphate(2-) [Term] id: CHEBI:50566 name: nitric oxide donor def: "An agents, with unique chemical structure and biochemical requirements, which generate nitric oxide." [] is_a: CHEBI:17891 ! donor [Term] id: CHEBI:50567 name: levosimendan synonym: "({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHXMKTBCFHIYNQ-PSJRBTBBDG" RELATED InChIKey [ChEBI:] synonym: "levosimendan" RELATED INN [ChEBI:] synonym: "levosimendanum" RELATED INN [ChEBI:] synonym: "Simdax" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:6959885 "Beilstein Registry Number" xref: ChemIDplus:141505-33-1 "CAS Registry Number" xref: DrugBank:DB00922 "DrugBank" xref: KEGG DRUG:D04720 "KEGG DRUG" xref: Patent:GB2251615 "Patent" xref: Patent:US5569657 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:38532 ! hydrazone relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:50568 ! phosphodiesterase III inhibitor [Term] id: CHEBI:50568 name: phosphodiesterase III inhibitor def: "Compound which selectively inhibits or antagonizes the biosynthesis or actions of phosphodiesterase III (PDE3)." [] is_a: CHEBI:50218 ! phosphodiesterase inhibitor [Term] id: CHEBI:50569 name: isobutyl acetate alt_id: CHEBI:167101 def: "An acetate ester that has formula C6H12O2." [] synonym: "2-methyl-1-propyl acetate" RELATED [ChemIDplus:] synonym: "2-methylpropyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "acetate d'isobutyle" RELATED [ChemIDplus:] synonym: "acetic acid, 2-methylpropyl ester" RELATED [ChemIDplus:] synonym: "acetic acid, isobutyl ester" RELATED [ChemIDplus:] synonym: "beta-methylpropyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "Essigsaeureisobutylester" RELATED [ChEBI:] synonym: "i-butyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GJRQTCIYDGXPES-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "isobutyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "Isobutylacetat" RELATED [ChEBI:] synonym: "Isobutylazetat" RELATED [ChEBI:] xref: Beilstein:1741909 "Beilstein Registry Number" xref: ChemIDplus:110-19-0 "CAS Registry Number" xref: Gmelin:101394 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-19-0 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:46645 ! isobutanol [Term] id: CHEBI:50570 name: trans-octadec-2-enoyl-CoA def: "An acyl-CoA that has formula C39H68N7O17P3S." [] synonym: "(2E)-Octadecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(E)-octadec-2-enoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H68N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NBCCUIHOHUKBMK-OEUSYLFQDV" RELATED InChIKey [ChEBI:] synonym: "trans-2-octadecenoyl-CoA" RELATED [ChEBI:] xref: KEGG COMPOUND:C16218 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:50572 ! trans-octadec-2-enoic acid [Term] id: CHEBI:50571 name: 3-oxooctadecanoyl-CoA def: "A 3-oxoacyl-CoA that has formula C39H68N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ketostearoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-oxostearoyl-CoA" RELATED [ChEBI:] synonym: "beta-Ketostearoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C39H68N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,53-54,56,58H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGOGWHDPDVAUNY-BRLGLWJZDZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16216 "KEGG COMPOUND" is_a: CHEBI:20161 ! 3-oxoacyl-CoAs relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:50576 ! 3-oxostearic acid [Term] id: CHEBI:50572 name: trans-octadec-2-enoic acid def: "An octadec-2-enoic acid that has formula C18H34O2." [] synonym: "(2E)-octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOVPWSSZFDYPG-QVHUKTIUDW" RELATED InChIKey [ChEBI:] synonym: "trans-2-octadecenoic acid" RELATED [LIPID MAPS:] synonym: "trans-2-oleic acid" RELATED [LIPID MAPS:] xref: LIPID MAPS:LMFA01030062 "LIPID MAPS instance" is_a: CHEBI:50573 ! octadec-2-enoic acid [Term] id: CHEBI:50573 name: octadec-2-enoic acid def: "An octadecenoic acid that has formula C18H34O2." [] synonym: "2-octadecenoic acid" RELATED [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOVPWSSZFDYPG-LILDFLRNCN" RELATED InChIKey [ChEBI:] synonym: "octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25634 ! octadecenoic acid relationship: has_parent_hydride CHEBI:50574 ! octadec-2-ene [Term] id: CHEBI:50574 name: octadec-2-ene def: "An octadecene that has formula C18H36." [] synonym: "[H]C(C)=C([H])CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUQIWULJSBTNPX-UHFFFAOYAI" RELATED InChIKey [ChEBI:] is_a: CHEBI:37606 ! octadecene [Term] id: CHEBI:50575 name: cis-octadec-2-enoic acid def: "An octadec-2-enoic acid that has formula C18H34O2." [] synonym: "(2Z)-octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-2-octadecenoic acid" RELATED [LIPID MAPS:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOVPWSSZFDYPG-JRPZXZFODS" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMFA01030061 "LIPID MAPS instance" is_a: CHEBI:50573 ! octadec-2-enoic acid [Term] id: CHEBI:50576 name: 3-oxostearic acid def: "A 3-oxo monocarboxylic acid that has formula C18H34O3." [] synonym: "3-keto stearic acid" RELATED [LIPID MAPS:] synonym: "3-ketostearic acid" RELATED [ChEBI:] synonym: "3-oxooctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=YQGGUZWHNVQJMF-UYBDAZJACT" RELATED InChIKey [ChEBI:] xref: Beilstein:1791558 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060060 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:28842 ! stearic acid [Term] id: CHEBI:50577 name: (S)-3-hydroxyoctadecanoyl-CoA def: "A 3-hydroxyoctadecanoyl-CoA that has formula C39H70N7O18P3S." [] synonym: "(S)-3-hydroxystearoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H70N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27-,28+,32+,33+,34-,38+/m0/s1/f/h41-42,53-54,56,58H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZMAIEGYXCOYSH-PCKOMNKKDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:50583 ! 3-hydroxyoctadecanoyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:50579 ! (S)-3-hydroxystearic acid [Term] id: CHEBI:505779 name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one alt_id: CHEBI:40199 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46969 ! benzoxazine [Term] id: CHEBI:50578 name: 3-hydroxystearic acid def: "A 3-hydroxy monocarboxylic acid that has formula C18H36O3." [] synonym: "3-Hydroxyoctadecanoate" RELATED [ChemIDplus:] synonym: "3-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36O3" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=POMQYTSPMKEQNB-UYBDAZJACW" RELATED InChIKey [ChEBI:] xref: Beilstein:1791497 "Beilstein Registry Number" xref: ChemIDplus:17773-30-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01050055 "LIPID MAPS instance" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:28842 ! stearic acid [Term] id: CHEBI:505781 name: N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide alt_id: CHEBI:39984 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46969 ! benzoxazine [Term] id: CHEBI:50579 name: (S)-3-hydroxystearic acid synonym: "CCCCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=POMQYTSPMKEQNB-QAOFEZSFDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:50578 ! 3-hydroxystearic acid [Term] id: CHEBI:50580 name: arbutamine synonym: "4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "arbutamina" RELATED INN [ChemIDplus:] synonym: "arbutamine" RELATED INN [ChemIDplus:] synonym: "arbutaminum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IIRWWTKISYTTBL-SFHVURJKBV" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:7937544 "Beilstein Registry Number" xref: ChemIDplus:128470-16-6 "CAS Registry Number" xref: DrugBank:DB01102 "DrugBank" xref: KEGG DRUG:D02976 "KEGG DRUG" xref: Patent:EP329464 "Patent" xref: Patent:US5395970 "Patent" is_a: CHEBI:33567 ! catecholamine is_a: CHEBI:33570 ! benzenediols relationship: has_role CHEBI:35522 ! beta-adrenergic agonist [Term] id: CHEBI:50582 name: alkenyl alcohol is_a: CHEBI:2571 ! aliphatic alcohol [Term] id: CHEBI:50583 name: 3-hydroxyoctadecanoyl-CoA def: "A 3-hydroxyacyl-CoA that has formula C39H70N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyoctadecanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "3-Hydroxystearoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "beta-Hydroxystearoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "beta-Hydroxystearyl-coa" RELATED [ChemIDplus:] synonym: "C39H70N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1/f/h41-42,53-54,56,58H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZMAIEGYXCOYSH-AFWSSWSIDE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:42578-91-6 "CAS Registry Number" xref: KEGG COMPOUND:42578-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C16217 "KEGG COMPOUND" is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:50578 ! 3-hydroxystearic acid [Term] id: CHEBI:50584 name: alkyl alcohol alt_id: CHEBI:22937 alt_id: CHEBI:50581 is_a: CHEBI:2571 ! aliphatic alcohol [Term] id: CHEBI:50585 name: 2-methylbutyl acetate def: "An acetate ester that has formula C7H14O2." [] synonym: "2-methyl-1-butanol acetate" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-1-butyl acetate" RELATED [ChemIDplus:] synonym: "2-methylbutanol acetate" RELATED [NIST Chemistry WebBook:] synonym: "2-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetic acid 2-methylbutyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C7H14O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XHIUFYZDQBSEMF-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1720551 "Beilstein Registry Number" xref: ChemIDplus:624-41-9 "CAS Registry Number" xref: NIST Chemistry WebBook:624-41-9 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:48945 ! 2-methylbutan-1-ol [Term] id: CHEBI:50586 name: 9xi-episterol def: "A 3beta-sterol that has formula C28H46O." [] synonym: "5alpha,9xi-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Episterol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTCAEOLDEYPGGE-LPWCLQGBBH" RELATED InChIKey [ChEBI:] xref: Beilstein:4540494 "Beilstein Registry Number" xref: KEGG COMPOUND:C15777 "KEGG COMPOUND" is_a: CHEBI:35348 ! 3beta-sterol [Term] id: CHEBI:50587 name: silole synonym: "C4H6Si" RELATED FORMULA [ChEBI:] synonym: "silole" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:50590 ! siloles [Term] id: CHEBI:50588 name: 1H-silole def: "A silole that has formula C4H6Si." [] synonym: "1H-silole" EXACT IUPAC_NAME [IUPAC:] synonym: "[SiH2]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "C4H6Si" RELATED FORMULA [ChEBI:] synonym: "cyc-C4H4SiH2" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6Si/c1-2-4-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MWIOWTHNDCFSDK-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:878187 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4723-64-2 "CAS Registry Number" is_a: CHEBI:50587 ! silole [Term] id: CHEBI:50589 name: 3H-silole def: "A silole that has formula C4H6Si." [] synonym: "3H-silole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=C[SiH]=C1" RELATED SMILES [ChEBI:] synonym: "C4H6Si" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6Si/c1-2-4-5-3-1/h1,3-5H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MCXIHIOGDZATMS-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:6796895 "Beilstein Registry Number" is_a: CHEBI:50587 ! silole [Term] id: CHEBI:5059 name: ficine is_a: CHEBI:38686 ! dihydroxyflavone is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:50590 name: siloles is_a: CHEBI:25693 ! organic heteromonocyclic compound [Term] id: CHEBI:50591 name: 4beta-methylzymosterol-4alpha-carboxylic acid synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYWAIWDQTCHPTH-DWBXWSGEDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:35348 ! 3beta-sterol relationship: has_functional_parent CHEBI:18252 ! zymosterol [Term] id: CHEBI:50592 name: 2H-silole def: "A silole that has formula C4H6Si." [] synonym: "2H-silole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=CC=[SiH]1" RELATED SMILES [ChEBI:] synonym: "C4H6Si" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6Si/c1-2-4-5-3-1/h1-3,5H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OZRYRWSHYJJFDJ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:6796898 "Beilstein Registry Number" is_a: CHEBI:50587 ! silole [Term] id: CHEBI:50593 name: 3-dehydro-4-methylzymosterol def: "A 3-oxo steroid that has formula C28H44O." [] synonym: "(5alpha)-4-methylcholesta-8,24-dien-3-one" RELATED [ChEBI:] synonym: "3-Keto-4-methylzymosterol" RELATED [KEGG COMPOUND:] synonym: "4-methyl-5alpha-cholesta-8,24-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C" RELATED SMILES [ChEBI:] synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBPZYKHQDWKORQ-MWEYQPREBN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15816 "KEGG COMPOUND" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:18252 ! zymosterol [Term] id: CHEBI:50594 name: carbon nanotube def: "A molecule consisting of a graphene cylinder or two or more concentric graphene cylinders." [] synonym: "carbon nanotubes" RELATED [ChEBI:] synonym: "CNT" RELATED [ChEBI:] synonym: "Kohlenstoffnanoroehre" RELATED [ChEBI:] synonym: "Kohlenstoffnanoroehren" RELATED [ChEBI:] synonym: "nanotube de carbone" RELATED [ChEBI:] synonym: "nanotubes de carbone" RELATED [ChEBI:] synonym: "nanotubo de carbono" RELATED [ChEBI:] synonym: "nanotubos de carbono" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube is_a: CHEBI:50812 ! carbon nanostructure [Term] id: CHEBI:50595 name: single-walled carbon nanotube def: "A carbon nanotube consisting of a single graphene cylinder. Different kinds of single-walled carbon nanotube are distinguished by the indices (n,m) which describe the vector along which the graphene is rolled. The chiral angle is the angle between the vector and the origin and can take any value between 0 and 30degree." [] synonym: "single-wall CNT" RELATED [ChEBI:] synonym: "single-walled carbon nanotubes" RELATED [ChEBI:] synonym: "single-walled CNT" RELATED [ChEBI:] synonym: "SWNT" RELATED [ChEBI:] is_a: CHEBI:50594 ! carbon nanotube [Term] id: CHEBI:50596 name: multi-walled carbon nanotube def: "A molecule consisting of three or more concentric graphene cylinders." [] synonym: "multi-wall CNT" RELATED [ChEBI:] synonym: "multi-walled carbon nanotubes" RELATED [ChEBI:] synonym: "multi-walled CNT" RELATED [ChEBI:] synonym: "MWNT" RELATED [ChEBI:] is_a: CHEBI:50594 ! carbon nanotube [Term] id: CHEBI:50598 name: methyl-L-histidine is_a: CHEBI:25308 ! methylhistidine [Term] id: CHEBI:50599 name: N(tele)-methyl-L-histidine alt_id: CHEBI:18846 alt_id: CHEBI:50597 def: "A methyl-L-histidine that has formula C7H11N3O2." [] synonym: "(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid" RELATED [IUPAC:] synonym: "1-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylhistidine" RELATED [ChemIDplus:] synonym: "C7H11N3O2" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc(C[C@H](N)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BRMWTNUJHUMWMS-LBISWHJPDF" RELATED InChIKey [ChEBI:] xref: Beilstein:9727 "Beilstein Registry Number" xref: ChemIDplus:332-80-9 "CAS Registry Number" xref: Gmelin:1320034 "Gmelin Registry Number" is_a: CHEBI:50598 ! methyl-L-histidine [Term] id: CHEBI:50601 name: N(alpha)-methyl-L-histidine alt_id: CHEBI:50600 alt_id: CHEBI:7464 def: "A member of the N(alpha)-methyl-L-histidines that has formula C7H11N3O2." [] synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYZKJBZEIFWZSR-RXFMGVAGDL" RELATED InChIKey [ChEBI:] synonym: "N-Methyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "N-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nalpha-Methylhistidine" RELATED [KEGG COMPOUND:] xref: Beilstein:84027 "Beilstein Registry Number" xref: ChemIDplus:24886-03-1 "CAS Registry Number" xref: KEGG COMPOUND:24886-03-1 "CAS Registry Number" xref: KEGG COMPOUND:C03298 "KEGG COMPOUND" is_a: CHEBI:21911 ! N(alpha)-methyl-L-histidines is_a: CHEBI:50598 ! methyl-L-histidine [Term] id: CHEBI:50602 name: precorrin-2 alt_id: CHEBI:14870 alt_id: CHEBI:8370 def: "The second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework." [] synonym: "15,23-Dihydrosirohydrochlorin" RELATED [ChemIDplus:] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H48N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Dihydrosirohydrochlorin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1/f/h47,49,51,53,55,57,59,61H" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIIYZQTTMKFAU-ZEJMEKNLDQ" RELATED InChIKey [ChEBI:] synonym: "Precorrin 2" RELATED [KEGG COMPOUND:] xref: ChemIDplus:82542-92-5 "CAS Registry Number" xref: KEGG COMPOUND:82542-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C02463 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin is_a: CHEBI:52582 ! isobacteriochlorins relationship: is_conjugate_acid_of CHEBI:58827 ! precorrin-2(7-) [Term] id: CHEBI:50603 name: N-formyl-L-tyrosine def: "A N-formyl amino acid that has formula C10H11NO4." [] synonym: "(2S)-2-(formylamino)-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C10H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1/f/h11,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROUWPHMRHBMAFE-SCGMMIRTDR" RELATED InChIKey [ChEBI:] synonym: "N-formyl-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2807720 "Beilstein Registry Number" is_a: CHEBI:50759 ! N-formyl amino acid relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:50604 name: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate def: "An oxoalkyl phosphate that has formula C6H11O6PS." [] synonym: "1-Phospho-2,3-diketo-5-S-methylthiopentane" RELATED [ChemIDplus:] synonym: "2,3-diketo-5-methylthio-1-phosphopentane" RELATED [ChEBI:] synonym: "2,3-Diketo-5-methylthiopentyl-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "5-(methylsulfanyl)-2,3-dioxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(Methylthio)-2,3-dioxopentyl phosphate" RELATED [KEGG COMPOUND:] synonym: "5-methylthio-1-(phosphonooxy)pentane-2,3-dione" RELATED [ChEBI:] synonym: "C6H11O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HKEAOVFNWRDVAJ-XMBMESGPCY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:115974-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C15650 "KEGG COMPOUND" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:36948 ! oxoalkyl phosphate is_a: CHEBI:51869 ! alpha-diketone relationship: is_conjugate_acid_of CHEBI:58828 ! 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-) relationship: is_tautomer_of CHEBI:50605 ! 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate [Term] id: CHEBI:50605 name: 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate def: "A hydroxyalkyl phosphate that has formula C6H11O6PS." [] synonym: "2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate" RELATED [KEGG COMPOUND:] synonym: "[H]C(OP(O)(O)=O)=C(O)C(=O)CCSC" RELATED SMILES [ChEBI:] synonym: "C6H11O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YIEMFVNCENFBSD-XMBMESGPCB" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15651 "KEGG COMPOUND" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:36948 ! oxoalkyl phosphate is_a: CHEBI:36949 ! hydroxyalkyl phosphate relationship: is_conjugate_acid_of CHEBI:59505 ! 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-) relationship: is_tautomer_of CHEBI:50604 ! 5-(methylsulfanyl)-2,3-dioxopentyl phosphate [Term] id: CHEBI:50606 name: 2-hydroxy-3-oxobutyl phosphate def: "A hydroxyalkyl phosphate that has formula C4H9O6P." [] synonym: "2-hydroxy-3-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxy-2-butanone 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKYHYXLCTGGOLM-ZKXRSSAFCI" RELATED InChIKey [ChEBI:] xref: Beilstein:5929311 "Beilstein Registry Number" xref: KEGG COMPOUND:C15556 "KEGG COMPOUND" is_a: CHEBI:36948 ! oxoalkyl phosphate is_a: CHEBI:36949 ! hydroxyalkyl phosphate [Term] id: CHEBI:50607 name: dityrosine def: "A compound comprising two tyrosine residues linked at carbon-3 of their benzene rings." [] synonym: "3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-dityrosine" RELATED [ChEBI:] synonym: "alpha,alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid" RELATED [ChemIDplus:] synonym: "bityrosine" RELATED [ChemIDplus:] synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=OQALFHMKVSJFRR-HPRFPMAVCX" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1ccc(O)c(c1)-c1cc(CC(N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "o,o-dityrosine" RELATED [ChemIDplus:] xref: Beilstein:2228674 "Beilstein Registry Number" xref: ChemIDplus:980-21-2 "CAS Registry Number" xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:50608 name: (2S)-2-hydroxy-3-oxobutyl phosphate def: "A 2-hydroxy-3-oxobutyl phosphate that has formula C4H9O6P." [] synonym: "(2S)-2-hydroxy-3-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-4-(phosphonooxy)butan-2-one" RELATED [IUPAC:] synonym: "(S)-3-hydroxy-4-(phosphonooxy)-2-butanone" RELATED [ChemIDplus:] synonym: "1-deoxy-L-glycero-tetrulose 4-phosphate" RELATED [ChEBI:] synonym: "3,4-Dhbp" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxy-2-butanone-4-phosphate" RELATED [ChemIDplus:] synonym: "C4H9O6P" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m0/s1/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OKYHYXLCTGGOLM-LVPQXUFADC" RELATED InChIKey [ChEBI:] synonym: "L-3,4-dihydroxybutan-2-one 4-phosphate" RELATED [IUBMB:] xref: Beilstein:8764138 "Beilstein Registry Number" xref: ChemIDplus:130971-02-7 "CAS Registry Number" is_a: CHEBI:50606 ! 2-hydroxy-3-oxobutyl phosphate relationship: is_conjugate_acid_of CHEBI:58830 ! (2S)-2-hydroxy-3-oxobutyl phosphate(2-) [Term] id: CHEBI:50609 name: LL-dityrosine def: "A dityrosine that has formula C18H20N2O6." [] synonym: "(2S,2'S)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-di-L-tyrosine" RELATED [ChEBI:] synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=OQALFHMKVSJFRR-HEJSFJDXDQ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)-c1cc(C[C@H](N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4912450 "Beilstein Registry Number" is_a: CHEBI:50607 ! dityrosine relationship: is_enantiomer_of CHEBI:50610 ! DD-dityrosine [Term] id: CHEBI:50610 name: DD-dityrosine def: "A dityrosine that has formula C18H20N2O6." [] synonym: "(2R,2'R)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-di-D-tyrosine" RELATED [ChEBI:] synonym: "C18H20N2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m1/s1/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=OQALFHMKVSJFRR-DEFFFFGCDP" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1ccc(O)c(c1)-c1cc(C[C@@H](N)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4912451 "Beilstein Registry Number" is_a: CHEBI:50607 ! dityrosine relationship: is_enantiomer_of CHEBI:50609 ! LL-dityrosine [Term] id: CHEBI:50611 name: N,N'-diformyldityrosine def: "A N-formyl amino acid that has formula C20H20N2O8." [] synonym: "3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis[2-(formylamino)propanoic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H20N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)/f/h21-22,27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUNKRBSXIMLJRR-QRGONKILCA" RELATED InChIKey [ChEBI:] synonym: "N,N'-bisformyl dityrosine" RELATED [ChEBI:] is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:50759 ! N-formyl amino acid relationship: has_functional_parent CHEBI:50607 ! dityrosine [Term] id: CHEBI:50612 name: (R)-2-hydroxybutyric acid def: "A 2-hydroxybutyric acid that has formula C4H8O3." [] synonym: "(2R)-2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFENDNXGAFYKQO-BOGZQWFHDK" RELATED InChIKey [ChEBI:] xref: Beilstein:1720939 "Beilstein Registry Number" is_a: CHEBI:1148 ! 2-hydroxybutyric acid relationship: is_enantiomer_of CHEBI:50613 ! (S)-2-hydroxybutyric acid [Term] id: CHEBI:50613 name: (S)-2-hydroxybutyric acid def: "A 2-hydroxybutyric acid that has formula C4H8O3." [] synonym: "(2S)-2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFENDNXGAFYKQO-KIBXGKIZDB" RELATED InChIKey [ChEBI:] xref: Beilstein:1720940 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050342 "LIPID MAPS instance" is_a: CHEBI:1148 ! 2-hydroxybutyric acid relationship: is_enantiomer_of CHEBI:50612 ! (R)-2-hydroxybutyric acid [Term] id: CHEBI:50614 name: (S)-gamma-amino-gamma-cyanobutanoic acid def: "A gamma-amino-gamma-cyanobutanoic acid that has formula C5H8N2O2." [] synonym: "(4S)-4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXWQLTOXWVWMOH-PLBDYLFSDN" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCC(O)=O)C#N" RELATED SMILES [ChEBI:] xref: Beilstein:6694377 "Beilstein Registry Number" is_a: CHEBI:28474 ! gamma-amino-gamma-cyanobutanoic acid relationship: is_enantiomer_of CHEBI:50615 ! (R)-gamma-amino-gamma-cyanobutanoic acid [Term] id: CHEBI:50615 name: (R)-gamma-amino-gamma-cyanobutanoic acid def: "A gamma-amino-gamma-cyanobutanoic acid that has formula C5H8N2O2." [] synonym: "(4R)-4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXWQLTOXWVWMOH-SGLXVXOJDC" RELATED InChIKey [ChEBI:] synonym: "N[C@H](CCC(O)=O)C#N" RELATED SMILES [ChEBI:] is_a: CHEBI:28474 ! gamma-amino-gamma-cyanobutanoic acid relationship: is_enantiomer_of CHEBI:50614 ! (S)-gamma-amino-gamma-cyanobutanoic acid [Term] id: CHEBI:50616 name: iminoaspartic acid alt_id: CHEBI:24784 alt_id: CHEBI:5878 def: "A ketimine that has formula C4H5NO4." [] synonym: "2-iminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Iminoaspartate" RELATED [KEGG COMPOUND:] synonym: "iminosuccinate" RELATED [ChEBI:] synonym: "iminosuccinic acid" RELATED [ChEBI:] synonym: "InChI=1/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUOATVLLQEYHI-HJYFZBQUCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(=N)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:79067-61-1 "CAS Registry Number" xref: KEGG COMPOUND:C05840 "KEGG COMPOUND" is_a: CHEBI:22661 ! aspartic acid derivative is_a: CHEBI:33272 ! ketimine relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:50617 name: (S)-alpha-aminopropionitrile def: "An alpha-aminopropionitrile that has formula C3H6N2." [] synonym: "(2S)-2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAMZETBJZRERCQ-VKHMYHEABM" RELATED InChIKey [ChEBI:] synonym: "L-alanine nitrile" RELATED [ChEBI:] xref: Beilstein:1719828 "Beilstein Registry Number" is_a: CHEBI:27959 ! alpha-aminopropionitrile relationship: is_enantiomer_of CHEBI:50618 ! (R)-alpha-aminopropionitrile [Term] id: CHEBI:50618 name: (R)-alpha-aminopropionitrile def: "An alpha-aminopropionitrile that has formula C3H6N2." [] synonym: "(2R)-2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C#N" RELATED SMILES [ChEBI:] synonym: "D-alanine nitrile" RELATED [ChEBI:] synonym: "InChI=1/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAMZETBJZRERCQ-GSVOUGTGBH" RELATED InChIKey [ChEBI:] xref: Beilstein:6114684 "Beilstein Registry Number" is_a: CHEBI:27959 ! alpha-aminopropionitrile relationship: is_enantiomer_of CHEBI:50617 ! (S)-alpha-aminopropionitrile [Term] id: CHEBI:50619 name: L-gamma-glutamyl-L-alanine def: "A gamma-glutamylalanine that has formula C8H14N2O5." [] synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "gamma-Gln-Ala" RELATED [ChemIDplus:] synonym: "InChI=1/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXXXVRAFAKQJM-YDMOGNLRDZ" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-L-gamma-glutamyl-L-alanine" RELATED [ChemIDplus:] xref: Beilstein:1728785 "Beilstein Registry Number" xref: ChemIDplus:5875-41-2 "CAS Registry Number" is_a: CHEBI:50621 ! gamma-glutamylalanine [Term] id: CHEBI:5062 name: finasteride alt_id: CHEBI:113890 alt_id: CHEBI:118769 alt_id: CHEBI:133679 alt_id: CHEBI:148282 alt_id: CHEBI:220207 alt_id: CHEBI:243291 alt_id: CHEBI:279125 alt_id: CHEBI:288928 alt_id: CHEBI:371585 synonym: "(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)N2" RELATED SMILES [ChEBI:] synonym: "finasterida" RELATED INN [DrugBank:] synonym: "finasteride" RELATED INN [KEGG DRUG:] synonym: "finasteridum" RELATED INN [DrugBank:] synonym: "InChI=1/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1/f/h24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=DBEPLOCGEIEOCV-AUQDNANGDY" RELATED InChIKey [ChEBI:] synonym: "N-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4269024 "Beilstein Registry Number" xref: ChemIDplus:98319-26-7 "CAS Registry Number" xref: DrugBank:DB01216 "DrugBank" xref: KEGG DRUG:98319-26-7 "CAS Registry Number" xref: KEGG DRUG:D00321 "KEGG DRUG" xref: Patent:EP155096 "Patent" xref: Patent:US4760071 "Patent" is_a: CHEBI:35726 ! aza-steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:28859 ! 5alpha-androstane relationship: has_role CHEBI:35497 ! androgen antagonist relationship: has_role CHEBI:50781 ! 5alpha-reductase inhibitor [Term] id: CHEBI:50621 name: gamma-glutamylalanine def: "A dipeptide that has formula C8H14N2O5." [] synonym: "2-amino-5-[(1-carboxyethyl)amino]-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "C8H14N2O5" RELATED FORMULA [ChEBI:] synonym: "CC(NC(=O)CCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "gamma-glutamylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXXXVRAFAKQJM-TUSFSZEUCB" RELATED InChIKey [ChEBI:] xref: Beilstein:5747133 "Beilstein Registry Number" is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:50622 name: S(8)-aminomethyldihydrolipoamide def: "A S-substituted dihydrolipoamide that has formula C9H20N2OS2." [] synonym: "8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H20N2OS2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KALYVIJGKPJBQV-QMLCPYSLCT" RELATED InChIKey [ChEBI:] synonym: "NCSCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23750 ! S-substituted dihydrolipoamide [Term] id: CHEBI:506227 name: N-acetyl-D-glucosamine def: "The pyranose form of N-acetyl-D-glucosamine." [] synonym: "2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [DrugBank:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GlcNAc" RELATED [DrugBank:] synonym: "InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8u/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-DXGFRNDXDT" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "N-Acetylchitosamine" RELATED [DrugBank:] xref: Beilstein:1913592 "Beilstein Registry Number" xref: DrugBank:DB00141 "DrugBank" xref: KEGG COMPOUND:7512-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00140 "KEGG COMPOUND" is_a: CHEBI:59640 ! N-acetylglucosamine [Term] id: CHEBI:50623 name: S(8)-acetyldihydrolipoamide def: "A S-substituted dihydrolipoamide that has formula C10H19NO2S2." [] synonym: "8-S-acetyldihydrolipoamide" RELATED [ChEBI:] synonym: "C10H19NO2S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXCOTNFMLYTGPZ-QMLCPYSLCO" RELATED InChIKey [ChEBI:] synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) ethanethioate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23750 ! S-substituted dihydrolipoamide [Term] id: CHEBI:50624 name: (R)-2-methylbutan-1-ol def: "A 2-methylbutan-1-ol that has formula C5H12O." [] synonym: "(2R)-2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQEDXDYOZYLA-RXMQYKEDBU" RELATED InChIKey [ChEBI:] xref: Beilstein:1718808 "Beilstein Registry Number" xref: Gmelin:1317267 "Gmelin Registry Number" is_a: CHEBI:48945 ! 2-methylbutan-1-ol relationship: is_enantiomer_of CHEBI:50625 ! (S)-2-methylbutan-1-ol [Term] id: CHEBI:50625 name: (S)-2-methylbutan-1-ol def: "A 2-methylbutan-1-ol that has formula C5H12O." [] synonym: "(2S)-2-methyl-1-butanol" RELATED [ChemIDplus:] synonym: "(2S)-2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-2-methyl-1-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-methyl-1-butanol" RELATED [ChemIDplus:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQEDXDYOZYLA-YFKPBYRVBC" RELATED InChIKey [ChEBI:] xref: Beilstein:1718809 "Beilstein Registry Number" xref: ChemIDplus:1565-80-6 "CAS Registry Number" xref: Gmelin:719683 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1565-80-6 "CAS Registry Number" is_a: CHEBI:48945 ! 2-methylbutan-1-ol relationship: is_enantiomer_of CHEBI:50624 ! (R)-2-methylbutan-1-ol [Term] id: CHEBI:50626 name: 2-hydroxyhexadecanal def: "A hydroxyaldehyde that has formula C16H32O2." [] synonym: "2-hydroxyhexadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C16H32O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BKBDVQVDRVGXKT-UHFFFAOYAH" RELATED InChIKey [ChEBI:] is_a: CHEBI:50413 ! hydroxyaldehyde relationship: has_functional_parent CHEBI:17600 ! hexadecanal [Term] id: CHEBI:50627 name: alpha-amylase inhibitor def: "compound that inhibits alpha-amylases." [] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50628 name: alpha-glucoside hydrolase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50629 name: cyclooxygenase 2 inhibitor def: "A cyclooxygenase inhibitor with specificity for cyclooxygenase 2." [] synonym: "COX-2 inhibitor" RELATED [ChEBI:] synonym: "cyclooxygenase-2 inhibitor" RELATED [ChEBI:] is_a: CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:5063 name: fipronil alt_id: CHEBI:264913 def: "A phenylpyrazole insecticide that has formula C12H4Cl2F6N4OS." [] synonym: "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl2F6N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fipronil" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F" RELATED SMILES [ChEBI:] xref: Beilstein:8090115 "Beilstein Registry Number" xref: ChemIDplus:120068-37-3 "CAS Registry Number" xref: KEGG COMPOUND:120068-37-3 "CAS Registry Number" xref: KEGG COMPOUND:C11099 "KEGG COMPOUND" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:38805 ! organofluorine pesticide is_a: CHEBI:39090 ! phenylpyrazole insecticide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist [Term] id: CHEBI:50630 name: cyclooxygenase 1 inhibitor def: "A cyclooxygenase inhibitor with specificity for cyclooxygenase 1." [] synonym: "COX-1 inhibitor" RELATED [ChEBI:] synonym: "cyclooxygenase-1 inhibitor" RELATED [ChEBI:] is_a: CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:50631 name: nitronaphthalene synonym: "nitronaphthalenes" RELATED [ChEBI:] is_a: CHEBI:51132 ! nitroarene relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:50632 name: mononitronaphthalene synonym: "C10H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50631 ! nitronaphthalene [Term] id: CHEBI:50634 name: acetazolamide(1-) def: "An organic anion that has formula C4H5N4O3S2." [] synonym: "[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N4O3S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H3,5,6,7,9,10,11)/p-1/fC4H5N4O3S2/h5-6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PPCFSEIOYQJRDN-PDJIXVJHCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:27690 ! acetazolamide [Term] id: CHEBI:50635 name: urease inhibitor def: "Compound that, by one mechanism or another, interferes with urease activity and reduces urea hydrolysis." [] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50636 name: dinitronaphthalene synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:27478-34-8 "CAS Registry Number" is_a: CHEBI:50631 ! nitronaphthalene [Term] id: CHEBI:50637 name: 2-nitronaphthalene alt_id: CHEBI:377270 def: "A mononitronaphthalene that has formula C10H7NO2." [] synonym: "2-nitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "beta-nitronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C10H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJYJZEAJZXVAMF-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:2046354 "Beilstein Registry Number" xref: ChemIDplus:581-89-5 "CAS Registry Number" xref: NIST Chemistry WebBook:581-89-5 "CAS Registry Number" is_a: CHEBI:50632 ! mononitronaphthalene [Term] id: CHEBI:50638 name: 1,3-dinitronaphthalene alt_id: CHEBI:377026 def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,3-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1cc([N+]([O-])=O)c2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H6N2O4/c13-11(14)8-5-7-3-1-2-4-9(7)10(6-8)12(15)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ULALSFRIGPMWRS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1976375 "Beilstein Registry Number" xref: ChemIDplus:606-37-1 "CAS Registry Number" xref: NIST Chemistry WebBook:606-37-1 "CAS Registry Number" is_a: CHEBI:50636 ! dinitronaphthalene [Term] id: CHEBI:50639 name: 1,4-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,4-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc([N+]([O-])=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H6N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQBQDMFMXMUHAA-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:2123019 "Beilstein Registry Number" xref: ChemIDplus:6921-26-2 "CAS Registry Number" xref: NIST Chemistry WebBook:6921-26-2 "CAS Registry Number" is_a: CHEBI:50636 ! dinitronaphthalene [Term] id: CHEBI:50640 name: 1,5-dinitronaphthalene alt_id: CHEBI:377356 def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,5-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZUTCJXFCHHDFJS-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:527184 "Beilstein Registry Number" xref: ChemIDplus:605-71-0 "CAS Registry Number" xref: NIST Chemistry WebBook:605-71-0 "CAS Registry Number" is_a: CHEBI:50636 ! dinitronaphthalene [Term] id: CHEBI:50641 name: 1,7-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,7-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc2cccc([N+]([O-])=O)c2c1" RELATED SMILES [ChEBI:] synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H6N2O4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAIDGMWHINKYFA-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:2121748 "Beilstein Registry Number" xref: ChemIDplus:24824-25-7 "CAS Registry Number" is_a: CHEBI:50636 ! dinitronaphthalene [Term] id: CHEBI:50642 name: 1,8-dinitronaphthalene alt_id: CHEBI:377278 def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "1,8-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12" RELATED SMILES [ChEBI:] synonym: "C10H6N2O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AVCSMMMOCOTIHF-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:1881846 "Beilstein Registry Number" xref: ChemIDplus:602-38-0 "CAS Registry Number" xref: NIST Chemistry WebBook:602-38-0 "CAS Registry Number" is_a: CHEBI:50636 ! dinitronaphthalene [Term] id: CHEBI:50643 name: farnesyl pyrophosphate synthetase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50644 name: 2,3-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "2,3-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1cc2ccccc2cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H6N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=IBKNJPIEUANCFH-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:2215924 "Beilstein Registry Number" xref: ChemIDplus:1875-63-4 "CAS Registry Number" is_a: CHEBI:50636 ! dinitronaphthalene [Term] id: CHEBI:50645 name: 2,7-dinitronaphthalene def: "A dinitronaphthalene that has formula C10H6N2O4." [] synonym: "2,7-dinitronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc2ccc(cc2c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFDWAIQLYHEUIW-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:2214687 "Beilstein Registry Number" xref: ChemIDplus:24824-27-9 "CAS Registry Number" is_a: CHEBI:50636 ! dinitronaphthalene [Term] id: CHEBI:50646 name: bone density conservation agent def: "An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat metabolic bone diseases." [] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50647 name: alendronate(1-) def: "An organic anion that has formula C4H12NO7P2." [] synonym: "C4H12NO7P2" RELATED FORMULA [ChEBI:] synonym: "hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1/fC4H12NO7P2/h7-8,10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGSPWJRAVKPPFI-KNMFROKCCB" RELATED InChIKey [ChEBI:] synonym: "NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:2567 ! alendronic acid [Term] id: CHEBI:50648 name: alitretinoin alt_id: CHEBI:133216 def: "A retinoid that has formula C20H28O2." [] synonym: "(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [IUPAC:] synonym: "(9cis)-retinoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(Z)-Retinoic acid" RELATED [ChemIDplus:] synonym: "9-cis-Tretinoin" RELATED [ChemIDplus:] synonym: "alitretinoina" RELATED INN [ChEBI:] synonym: "alitretinoine" RELATED INN [ChEBI:] synonym: "alitretinoinum" RELATED INN [ChEBI:] synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-HMSKTFJBDV" RELATED InChIKey [ChEBI:] synonym: "Panretin" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:5300-03-8 "CAS Registry Number" xref: DrugBank:DB00523 "DrugBank" xref: KEGG DRUG:D02815 "KEGG DRUG" xref: LIPID MAPS:LMPR01090022 "LIPID MAPS instance" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26537 ! retinoid relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:50650 name: carboxyacetyl group synonym: "C3H3O3" RELATED FORMULA [ChEBI:] synonym: "carboxyacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "malonyl" RELATED [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:30794 ! malonic acid [Term] id: CHEBI:50651 name: myristoyl-[acyl-carrier protein] alt_id: CHEBI:7059 alt_id: CHEBI:9476 synonym: "C14H27OSR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "Tetradecanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "Tetradecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05761 "KEGG COMPOUND" is_a: CHEBI:16018 ! acyl-[acyl-carrier protein] relationship: has_part CHEBI:25456 ! myristoyl group [Term] id: CHEBI:50652 name: amodiaquine hydrochloride def: "A hydrochloride that has formula C20H28Cl3N3O3." [] synonym: "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol dihydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "Amodiaquin dihydrochloride dihydrate" RELATED [ChemIDplus:] synonym: "C20H22ClN3O.2HCl.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C20H28Cl3N3O3" RELATED FORMULA [ChEBI:] synonym: "Flavoquine" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2/fC20H22ClN3O.2Cl.2H2O.2H/h23H;2*1h;;;;/q;2*-1;;;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YVNAYSHNIILOJS-ASRIGTLTCX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:6398-98-7 "CAS Registry Number" xref: DrugBank:DB00613 "DrugBank" xref: KEGG DRUG:D02466 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:2674 ! amodiaquine [Term] id: CHEBI:50653 name: schizophyllan def: "An extracellular polysaccharide produced by Schizophyllum commune, consisting of a 1,3-beta-D-glucan backbone with 1,6-beta-D-glucosyl side chains." [] synonym: "G4" RELATED [KEGG GLYCAN:] synonym: "Schizophyllan" EXACT [KEGG GLYCAN:] xref: KEGG GLYCAN:G00552 "KEGG GLYCAN" is_a: CHEBI:28793 ! beta-D-glucan [Term] id: CHEBI:50654 name: but-2-enoate ester synonym: "2-butenoate ester" RELATED [ChEBI:] synonym: "but-2-enoate esters" RELATED [ChEBI:] is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:17217 ! but-2-enoic acid [Term] id: CHEBI:50655 name: exiguamine A def: "An alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase." [] synonym: "(4R)-9'-(2-aminoethyl)-5'-hydroxy-1,3,3',3'-tetramethyl-2,5,8',12'-tetraoxo-1',2',3',8',11',12'-hexahydrospiro[imidazolidine-4,7'-pyrano[3,2-e:5,4-f']diindol[3]ium]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H26N5O6" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m1/s1/fC25H26N5O6/h27,31H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEKKREMMIOJMRO-MNNYUQCJDM" RELATED InChIKey [ChEBI:] xref: Beilstein:10747312 "Beilstein Registry Number" is_a: CHEBI:50656 ! exiguamine [Term] id: CHEBI:50656 name: exiguamine is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:50657 name: exiguamine B def: "An exiguamine that has formula C25H26N5O7." [] synonym: "(1'S,4R)-9'-(2-aminoethyl)-1',5'-dihydroxy-1,3,3',3'-tetramethyl-2,5,8',12'-tetraoxo-1',2',3',8',11',12'-hexahydrospiro[imidazolidine-4,7'-pyrano[3,2-e:5,4-f']diindol[3]ium]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H26N5O7" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c([C@H](O)C[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H25N5O7/c1-28-23(35)25(29(2)24(28)36)18-17(21(34)19-14(20(18)33)10(5-6-26)8-27-19)16-15-11(7-12(31)22(16)37-25)30(3,4)9-13(15)32/h7-8,13,32H,5-6,9,26H2,1-4H3,(H-,27,31,33,34)/p+1/t13-,25-/m1/s1/fC25H26N5O7/h27,31H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOXFPJITBOPKPN-XVARCHHODY" RELATED InChIKey [ChEBI:] is_a: CHEBI:50656 ! exiguamine [Term] id: CHEBI:50658 name: ampicillin(1-) def: "A penicillinate anion that has formula C16H18N3O4S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "ampicillinate" RELATED [ChEBI:] synonym: "C16H18N3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1/fC16H18N3O4S/h18H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVKUERGKIZMTKX-LMJVUAQIDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:28971 ! ampicillin [Term] id: CHEBI:50659 name: dronedarone alt_id: CHEBI:408422 def: "A 1-benzofuran that has formula C31H44N2O5S." [] synonym: "C31H44N2O5S" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "dronedarone" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Multaq" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide" RELATED [ChemIDplus:] synonym: "N-(2-butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide" RELATED [ChemIDplus:] synonym: "N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "SR 33589" RELATED [ChemIDplus:] synonym: "SR 33589B" RELATED [ChemIDplus:] xref: ChemIDplus:141626-36-0 "CAS Registry Number" xref: KEGG DRUG:D02537 "KEGG DRUG" is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:50660 name: 7-deazaguanine ribonucleoside synonym: "7-deazaguanine ribonucleoside" EXACT [ChEBI:] synonym: "7-deazaguanine ribonucleosides" RELATED [ChEBI:] is_a: CHEBI:18254 ! ribonucleoside [Term] id: CHEBI:50661 name: loliose def: "A trisaccharide that has formula C18H32O16." [] synonym: "alpha-D-Gal-(1->3)-alpha-D-Glc-(1->2)-beta-D-Fru" RELATED [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructose" RELATED [ChEBI:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEVXMUQAEMWBMR-ZRQHEJPJBS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1275051 "Beilstein Registry Number" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:50662 name: marimastat alt_id: CHEBI:123430 def: "A tricarboxylic acid triamide that has formula C15H29N3O5." [] synonym: "(2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N(1),2-dihydroxy-3-(2-methylpropyl)butanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H29N3O5" RELATED FORMULA [KEGG DRUG:] synonym: "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1/f/h16-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=OCSMOTCMPXTDND-JYRSSGSZDY" RELATED InChIKey [ChEBI:] synonym: "marimastat" RELATED INN [KEGG DRUG:] xref: KEGG DRUG:D03795 "KEGG DRUG" is_a: CHEBI:50666 ! tricarboxylic acid triamide relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50664 ! matrix metalloproteinase inhibitor [Term] id: CHEBI:50663 name: zanamivir alt_id: CHEBI:10104 alt_id: CHEBI:160701 alt_id: CHEBI:188949 alt_id: CHEBI:190004 alt_id: CHEBI:211778 alt_id: CHEBI:292694 alt_id: CHEBI:365932 alt_id: CHEBI:46607 alt_id: CHEBI:658284 def: "A guanidine that has formula C12H20N4O7." [] synonym: "(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid" RELATED [IUPAC:] synonym: "4-guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "4-guanidino-Neu5Ac2en" RELATED [ChemIDplus:] synonym: "5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid" RELATED [IUPAC:] synonym: "5-acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid" RELATED [ChemIDplus:] synonym: "5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C12H20N4O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "GANA" RELATED [ChemIDplus:] synonym: "InChI=1/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1/f/h13,15-16,21H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARAIBEBZBOPLMB-OFFOERCVDG" RELATED InChIKey [ChEBI:] synonym: "Relenza" RELATED BRAND_NAME [KEGG DRUG:] synonym: "zanamivir" RELATED INN [KEGG DRUG:] synonym: "ZANAMIVIR" EXACT [PDBeChem:] xref: Beilstein:7083099 "Beilstein Registry Number" xref: ChemIDplus:139110-80-8 "CAS Registry Number" xref: DrugBank:DB00558 "DrugBank" xref: KEGG COMPOUND:139110-80-8 "CAS Registry Number" xref: KEGG COMPOUND:C08095 "KEGG COMPOUND" xref: KEGG DRUG:D00902 "KEGG DRUG" xref: Patent:US5360817 "Patent" xref: Patent:WO9116320 "Patent" xref: PDBeChem:ZMR "PDBeChem" is_a: CHEBI:24436 ! guanidines [Term] id: CHEBI:50664 name: matrix metalloproteinase inhibitor synonym: "matrix metalloproteinase inhibitors" RELATED [ChEBI:] synonym: "MMPI" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50665 name: tricarboxylic acid amide synonym: "tricarboxylic acid amide" EXACT [ChEBI:] synonym: "tricarboxylic acid amides" RELATED [ChEBI:] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:50666 name: tricarboxylic acid triamide synonym: "tricarboxylic acid triamide" EXACT [ChEBI:] synonym: "tricarboxylic acid triamides" RELATED [ChEBI:] is_a: CHEBI:50665 ! tricarboxylic acid amide [Term] id: CHEBI:50667 name: mercaptopurine def: "A purine that has formula C5H4N4S." [] synonym: "1,7-dihydro-6H-purine-6-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "6 MP" RELATED [ChemIDplus:] synonym: "6-Mercaptopurine" RELATED [ChemIDplus:] synonym: "6-MP" RELATED [ChemIDplus:] synonym: "6-Thiohypoxanthine" RELATED [ChemIDplus:] synonym: "6-Thioxopurine" RELATED [ChemIDplus:] synonym: "C5H4N4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLVAUDGFNGKCSF-LVDZCPQACE" RELATED InChIKey [ChEBI:] synonym: "Mercaptopurina" RELATED INN [ChemIDplus:] synonym: "mercaptopurine" RELATED INN [ChEBI:] synonym: "mercaptopurinum" RELATED INN [ChemIDplus:] synonym: "Mercapurin" RELATED [DrugBank:] synonym: "Puri-Nethol" RELATED BRAND_NAME [DrugBank:] synonym: "Purinethol" RELATED BRAND_NAME [DrugBank:] synonym: "S=C1NC=Nc2nc[nH]c12" RELATED SMILES [ChEBI:] xref: Beilstein:132916 "Beilstein Registry Number" xref: ChemIDplus:50-44-2 "CAS Registry Number" xref: DrugBank:DB01033 "DrugBank" xref: Patent:US2697709 "Patent" xref: Patent:US2721866 "Patent" is_a: CHEBI:26401 ! purines relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: is_tautomer_of CHEBI:2208 ! purine-6-thiol [Term] id: CHEBI:50668 name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-aldehydo-D-glucosamine def: "A N,N'-diacetylchitobiose that has formula C16H28N2O11." [] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "bis(N-acetyl)chitobiose" RELATED [ChemIDplus:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "di-N-acetylchitobiose" RELATED [ChemIDplus:] synonym: "InChI=1/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=PLJAKLUDUPBLGD-CNVONLPDDH" RELATED InChIKey [ChEBI:] synonym: "N,N'-diacetylchitobiose" RELATED [ChemIDplus:] xref: Beilstein:61689 "Beilstein Registry Number" xref: ChemIDplus:35061-50-8 "CAS Registry Number" is_a: CHEBI:23101 ! N,N'-diacetylchitobiose relationship: has_functional_parent CHEBI:50678 ! beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine [Term] id: CHEBI:50670 name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine alt_id: CHEBI:41365 alt_id: CHEBI:50669 alt_id: CHEBI:595912 def: "A N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine that has formula C16H28N2O11." [] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "DI(N-ACETYL-D-GLUCOSAMINE)" RELATED [PDBeChem:] synonym: "InChI=1/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-TUGVMSSYDY" RELATED InChIKey [ChEBI:] xref: Beilstein:1443242 "Beilstein Registry Number" xref: PDBeChem:CBS "PDBeChem" is_a: CHEBI:28681 ! N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine relationship: has_functional_parent CHEBI:50677 ! beta-D-glucosaminyl-(1->4)-beta-D-glucosamine [Term] id: CHEBI:50671 name: antithyroid drug def: "A drug used to treat hyperthyroidism by reducing the excessive production of thyroid hormones." [] synonym: "antithyroid agent" RELATED [ChEBI:] synonym: "antithyroid agents" RELATED [ChEBI:] synonym: "antithyroid drugs" RELATED [ChEBI:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:50672 name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine def: "A N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine that has formula C16H28N2O11." [] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+/m1/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-CZPDXHHEDM" RELATED InChIKey [ChEBI:] xref: Beilstein:1443243 "Beilstein Registry Number" is_a: CHEBI:28681 ! N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine relationship: has_functional_parent CHEBI:50676 ! beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine [Term] id: CHEBI:50673 name: methimazole alt_id: CHEBI:44168 alt_id: CHEBI:521089 alt_id: CHEBI:6828 def: "A thiocarbonyl compound that has formula C4H6N2S." [] synonym: "1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE" RELATED [PDBeChem:] synonym: "1-methyl-1,3-dihydro-2H-imidazole-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylimidazole-2(3H)-thione" RELATED [ChemIDplus:] synonym: "C4H6N2S" RELATED FORMULA [KEGG DRUG:] synonym: "CN1C=CNC1=S" RELATED SMILES [ChEBI:] synonym: "Danantizol" RELATED BRAND_NAME [DrugBank:] synonym: "Favistan" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMRYVIKBURPHAH-JSWHHWTPCU" RELATED InChIKey [ChEBI:] synonym: "Strumazol" RELATED BRAND_NAME [DrugBank:] synonym: "Tapazole" RELATED BRAND_NAME [DrugBank:] synonym: "Thacapzol" RELATED BRAND_NAME [DrugBank:] synonym: "thiamazol" RELATED INN [ChemIDplus:] synonym: "thiamazole" RELATED INN [KEGG DRUG:] synonym: "thiamazolum" RELATED INN [ChemIDplus:] synonym: "tiamazol" RELATED INN [ChemIDplus:] synonym: "USAF el-30" RELATED [NIST Chemistry WebBook:] xref: Beilstein:108646 "Beilstein Registry Number" xref: ChemIDplus:60-56-0 "CAS Registry Number" xref: DrugBank:DB00763 "DrugBank" xref: KEGG DRUG:D00401 "KEGG DRUG" xref: NIST Chemistry WebBook:60-56-0 "CAS Registry Number" xref: PDBeChem:MMZ "PDBeChem" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:50492 ! thiocarbonyl compound relationship: has_role CHEBI:50671 ! antithyroid drug [Term] id: CHEBI:50674 name: chitobiose synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucosyl)-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:50675 name: beta-D-glucosaminyl-(1->4)-D-glucosamine def: "A chitobiose that has formula C12H24N2O9." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTSDROPCWIKKY-ZMYKSUFEBX" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1654149 "Beilstein Registry Number" is_a: CHEBI:50674 ! chitobiose [Term] id: CHEBI:50676 name: beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine def: "A beta-D-glucosaminyl-(1->4)-D-glucosamine that has formula C12H24N2O9." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTSDROPCWIKKY-APUCNYFVBP" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7080013 "Beilstein Registry Number" is_a: CHEBI:50675 ! beta-D-glucosaminyl-(1->4)-D-glucosamine [Term] id: CHEBI:50677 name: beta-D-glucosaminyl-(1->4)-beta-D-glucosamine def: "A beta-D-glucosaminyl-(1->4)-D-glucosamine that has formula C12H24N2O9." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLTSDROPCWIKKY-PMCTYKHCBY" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5443421 "Beilstein Registry Number" is_a: CHEBI:50675 ! beta-D-glucosaminyl-(1->4)-D-glucosamine [Term] id: CHEBI:50678 name: beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine def: "A chitobiose that has formula C12H24N2O9." [] synonym: "2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "chitobiose" RELATED [ChemIDplus:] synonym: "InChI=1/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VUALREFPJJODHZ-JTCHKQLLBR" RELATED InChIKey [ChEBI:] xref: Beilstein:43620 "Beilstein Registry Number" xref: ChemIDplus:577-76-4 "CAS Registry Number" is_a: CHEBI:50674 ! chitobiose [Term] id: CHEBI:50679 name: methotrexate disodium def: "An organic sodium salt that has formula C20H20N8Na2O5." [] synonym: "[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H20N8Na2O5" RELATED FORMULA [ChEBI:] synonym: "C20H20N8O5.2Na" RELATED FORMULA [ChEBI:] synonym: "disodium (2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Emtexate" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1/fC20H20N8O5.2Na/h25H,21-22H2;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=DASQOOZCTWOQPA-MHAUZNAMDV" RELATED InChIKey [ChEBI:] synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank:] synonym: "methotrexate sodium" RELATED [ChEBI:] synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:6045736 "Beilstein Registry Number" xref: DrugBank:DB00563 "DrugBank" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:50681 ! methotrexate(2-) [Term] id: CHEBI:50680 name: methotrexate(1-) def: "A dicarboxylic acid monoanion that has formula C20H21N8O5." [] synonym: "(2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21N8O5" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1/fC20H21N8O5/h25,29H,21-22H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBOZXECLQNJBKD-BFQVBAKIDB" RELATED InChIKey [ChEBI:] xref: Beilstein:5197927 "Beilstein Registry Number" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:50681 ! methotrexate(2-) relationship: is_conjugate_base_of CHEBI:44185 ! methotrexate [Term] id: CHEBI:50681 name: methotrexate(2-) def: "A dicarboxylate that has formula C20H20N8O5." [] synonym: "(2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N8O5" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1/fC20H20N8O5/h25H,21-22H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FBOZXECLQNJBKD-FRIDLIRADI" RELATED InChIKey [ChEBI:] xref: Beilstein:6081035 "Beilstein Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:50680 ! methotrexate(1-) [Term] id: CHEBI:50682 name: methotrexate monosodium def: "An organic sodium salt that has formula C20H21N8NaO5." [] synonym: "[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H21N8NaO5" RELATED FORMULA [ChEBI:] synonym: "C20H21N8O5.Na" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H22N8O5.Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);/q;+1/p-1/t13-;/m0./s1/fC20H21N8O5.Na/h25,29H,21-22H2;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BKBBTCORRZMASO-GHKVXHMNDM" RELATED InChIKey [ChEBI:] synonym: "sodium (2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:50682 "Beilstein Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:50680 ! methotrexate(1-) [Term] id: CHEBI:50683 name: folic acid reductase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50684 name: cross-linking reagent def: "A reagent with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between macromolecules, principally side chains of amino acids in proteins, allowing the locations of naturally reactive areas within the proteins to be identified." [] synonym: "cross-linking reagents" RELATED [ChEBI:] is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:50685 name: antitrichomonal drug def: "A drug used to treat trichomonas infections." [] synonym: "antitrichomonal agent" RELATED [ChEBI:] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:50686 name: atorvastatin calcium alt_id: CHEBI:507354 def: "An organic calcium salt that has formula (C33H34FN2O5)2.Ca." [] synonym: "(C33H34FN2O5)2.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c3ccccc3)c(-c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c5c(C(=O)Nc6ccccc6)c(-c7ccccc7)c(-c8ccc(F)cc8)n5CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "Atorvastan" RELATED BRAND_NAME [DrugBank:] synonym: "C66H68CaF2N4O10" RELATED FORMULA [ChEBI:] synonym: "Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)" RELATED [ChemIDplus:] synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1/f2C33H34FN2O5.Ca/h2*35H;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FQCKMBLVYCEXJB-GIIAAMCTDY" RELATED InChIKey [ChEBI:] synonym: "Lipitor" RELATED BRAND_NAME [DrugBank:] synonym: "Liprimar" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:134523-03-8 "CAS Registry Number" xref: DrugBank:DB01076 "DrugBank" xref: KEGG DRUG:D00887 "KEGG DRUG" is_a: CHEBI:51031 ! organic calcium salt relationship: has_part CHEBI:50690 ! atorvastatin(1-) [Term] id: CHEBI:50687 name: metronidazole hydrochloride def: "A hydrochloride that has formula C6H9N3O3.HCl." [] synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-5-nitroimidazole-1-ethanol hydrochloride" RELATED [ChemIDplus:] synonym: "2-Methyl-5-nitroimidazole-1-ethanol monohydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].Cc1ncc(n1CCO)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H10ClN3O3" RELATED FORMULA [ChEBI:] synonym: "C6H9N3O3.ClH" RELATED FORMULA [ChemIDplus:] synonym: "C6H9N3O3.HCl" RELATED FORMULA [ChEBI:] synonym: "Flagyl" RELATED BRAND_NAME [DrugBank:] synonym: "Flagyl I.V." RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H/fC6H9N3O3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPTPAIQTXYFGJC-KLRGWPGOCK" RELATED InChIKey [ChEBI:] synonym: "Metronidazole HCl" RELATED [ChemIDplus:] xref: Beilstein:11001903 "Beilstein Registry Number" xref: ChemIDplus:69198-10-3 "CAS Registry Number" xref: DrugBank:DB00916 "DrugBank" xref: KEGG DRUG:D05016 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:6909 ! metronidazole [Term] id: CHEBI:50688 name: metronidazole benzoate def: "A benzoate ester that has formula C13H13N3O4." [] synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-5-nitro-1H-imidazole-1-ethyl benzoate" RELATED [ChemIDplus:] synonym: "Benzoylmetronidazole" RELATED [ChemIDplus:] synonym: "C13H13N3O4" RELATED FORMULA [ChemIDplus:] synonym: "Cc1ncc(n1CCOC(=O)c2ccccc2)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Elyzol" RELATED BRAND_NAME [DrugBank:] synonym: "Flegyl" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CUUCCLJJOWSASK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Vertisal" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:621902 "Beilstein Registry Number" xref: ChemIDplus:13182-89-3 "CAS Registry Number" xref: DrugBank:DB00916 "DrugBank" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:6909 ! metronidazole [Term] id: CHEBI:50689 name: reproductive control drug def: "A substance used either in the prevention or facilitation of pregnancy." [] synonym: "reproductive control agent" RELATED [ChEBI:] synonym: "reproductive control drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50690 name: atorvastatin(1-) alt_id: CHEBI:405971 def: "A carboxylic acid anion that has formula C33H34FN2O5." [] synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H34FN2O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1c(C(=O)Nc2ccccc2)c(-c3ccccc3)c(-c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1/fC33H34FN2O5/h35H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKUURHRXDUEBC-COJLTHORDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:39548 ! atorvastatin [Term] id: CHEBI:50691 name: abortifacient def: "A chemical substance that interrupts pregnancy after implantation." [] synonym: "abortifacient agent" RELATED [ChEBI:] synonym: "abortifacient drug" RELATED [ChEBI:] is_a: CHEBI:50689 ! reproductive control drug [Term] id: CHEBI:50692 name: mifepristone alt_id: CHEBI:159679 alt_id: CHEBI:40057 alt_id: CHEBI:6934 def: "A 3-oxo steroid that has formula C29H35NO2." [] synonym: "11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE" RELATED [PDBeChem:] synonym: "11beta-[4-(dimethylamino)phenyl]-17beta-hydroxy-17alpha-(prop-1-yn-1-yl)estra-4,9-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]4(C)[C@@]2([H])CC[C@@]4(O)C#CC)c5ccc(cc5)N(C)C" RELATED SMILES [ChEBI:] synonym: "C29H35NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKHAHZOOUSRJNA-GCNJZUOMBS" RELATED InChIKey [ChEBI:] synonym: "Mifegyne" RELATED BRAND_NAME [DrugBank:] synonym: "Mifeprex" RELATED BRAND_NAME [DrugBank:] synonym: "mifepristona" RELATED INN [ChemIDplus:] synonym: "Mifepristone" EXACT [KEGG COMPOUND:] synonym: "mifepristone" RELATED INN [ChemIDplus:] synonym: "mifepristonum" RELATED INN [ChemIDplus:] synonym: "RU-486" RELATED [KEGG COMPOUND:] synonym: "RU486" RELATED [DrugBank:] xref: ChemIDplus:84371-65-3 "CAS Registry Number" xref: DrugBank:DB00834 "DrugBank" xref: KEGG COMPOUND:84371-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C07652 "KEGG COMPOUND" xref: KEGG DRUG:D00585 "KEGG DRUG" xref: Patent:EP57115 "Patent" xref: Patent:US4386085 "Patent" xref: PDBeChem:486 "PDBeChem" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:50691 ! abortifacient [Term] id: CHEBI:50693 name: milrinone alt_id: CHEBI:192521 alt_id: CHEBI:44019 alt_id: CHEBI:480567 alt_id: CHEBI:6938 def: "A bipyridine that has formula C12H9N3O." [] synonym: "1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile" RELATED [ChemIDplus:] synonym: "2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=PZRHRDRVRGEVNW-YAQRNVERCW" RELATED InChIKey [ChEBI:] synonym: "milrinona" RELATED INN [ChemIDplus:] synonym: "milrinone" RELATED INN [ChemIDplus:] synonym: "Milrinone" EXACT [KEGG COMPOUND:] synonym: "milrinonum" RELATED INN [ChemIDplus:] xref: Beilstein:3546821 "Beilstein Registry Number" xref: ChemIDplus:78415-72-2 "CAS Registry Number" xref: DrugBank:DB00235 "DrugBank" xref: KEGG COMPOUND:C07224 "KEGG COMPOUND" xref: KEGG DRUG:D00417 "KEGG DRUG" xref: Patent:BE886336 "Patent" xref: Patent:US4313951 "Patent" xref: Patent:US4413127 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:50511 ! bipyridines relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:50218 ! phosphodiesterase inhibitor relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:50694 name: minocycline alt_id: CHEBI:44053 alt_id: CHEBI:471561 alt_id: CHEBI:6939 def: "A tetracycline that has formula C23H27N3O7." [] synonym: "(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE" RELATED [PDBeChem:] synonym: "7-Dimethylamino-6-demethyl-6-deoxytetracycline" RELATED [ChemIDplus:] synonym: "[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]4([H])C2)N(C)C" RELATED SMILES [ChEBI:] synonym: "C23H27N3O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1/f/h24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DYKFCLLONBREIL-FCDRLSKVDB" RELATED InChIKey [ChEBI:] synonym: "minociclina" RELATED INN [DrugBank:] synonym: "minociclinum" RELATED INN [DrugBank:] synonym: "minocycline" RELATED INN [ChemIDplus:] synonym: "Minocycline" EXACT [KEGG COMPOUND:] xref: Beilstein:3077644 "Beilstein Registry Number" xref: ChemIDplus:10118-90-8 "CAS Registry Number" xref: DrugBank:DB01017 "DrugBank" xref: KEGG COMPOUND:10118-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C07225 "KEGG COMPOUND" xref: KEGG DRUG:D05045 "KEGG DRUG" xref: LIPID MAPS:LMPK07000002 "LIPID MAPS instance" xref: Patent:US3226436 "Patent" xref: PDBeChem:MIY "PDBeChem" is_a: CHEBI:26895 ! tetracyclines is_a: CHEBI:48132 ! tetracenomycin relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:50695 name: monobactam def: "Monocyclic, bacterially produced or semisynthetic beta-lactam antibiotic. It lacks the double ring construction of the traditional beta-lactam antibiotics and can be easily synthesized." [] synonym: "monobactams" RELATED [ChEBI:] is_a: CHEBI:27933 ! beta-lactam antibiotic [Term] id: CHEBI:50696 name: penicillin binding protein 3 inhibitor def: "An agent that inhibits penicillin binding protein 3 (PBP3), a bacterial protein that binds irreversibly to penicillins and other antibacterial agents derived from lactams. The penicillin-binding proteins are primarily enzymes involved in cell wall biosynthesis." [] synonym: "PBP3 inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50697 name: minocycline hydrochloride def: "A hydrochloride that has formula C23H27N3O7.HCl." [] synonym: "(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]4([H])C2)N(C)C" RELATED SMILES [ChEBI:] synonym: "Arestin" RELATED BRAND_NAME [DrugBank:] synonym: "C23H27N3O7.Cl.H" RELATED FORMULA [ChEBI:] synonym: "C23H27N3O7.HCl" RELATED FORMULA [ChEBI:] synonym: "C23H28ClN3O7" RELATED FORMULA [ChEBI:] synonym: "Dynacin" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1/fC23H27N3O7.Cl.H/h24H2;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLMUAFMGXXHGLU-QFEJRRFFDQ" RELATED InChIKey [ChEBI:] synonym: "Minocin" RELATED BRAND_NAME [DrugBank:] synonym: "Minomycin" RELATED BRAND_NAME [DrugBank:] synonym: "Solodyn" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:4836328 "Beilstein Registry Number" xref: ChemIDplus:13614-98-7 "CAS Registry Number" xref: DrugBank:DB01017 "DrugBank" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:50694 ! minocycline [Term] id: CHEBI:50698 name: pyrimidine N-oxide synonym: "pyrimidine N-oxide" EXACT [ChEBI:] synonym: "pyrimidine N-oxides" RELATED [ChEBI:] is_a: CHEBI:35580 ! N-oxide is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:50699 name: oligosaccharide alt_id: CHEBI:25679 alt_id: CHEBI:7758 def: "A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues." [] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "oligosacarido" RELATED [ChEBI:] synonym: "oligosacaridos" RELATED [IUPAC:] synonym: "Oligosaccharide" EXACT [KEGG COMPOUND:] synonym: "oligosaccharides" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00930 "KEGG COMPOUND" is_a: CHEBI:23008 ! carbohydrate [Term] id: CHEBI:5070 name: flavanone alt_id: CHEBI:106284 def: "A member of the flavanones that has formula C15H12O2." [] synonym: "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2,3-Dihydroflavone" RELATED [KEGG COMPOUND:] synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenyl-4-chromanone" RELATED [NIST Chemistry WebBook:] synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Flavanone" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZONYXWQDUYMKFB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "O=C1CC(Oc2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:183227 "Beilstein Registry Number" xref: Beilstein:85290 "Beilstein Registry Number" xref: ChemIDplus:487-26-3 "CAS Registry Number" xref: KEGG COMPOUND:487-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C00766 "KEGG COMPOUND" xref: NIST Chemistry WebBook:487-26-3 "CAS Registry Number" is_a: CHEBI:28863 ! flavanones relationship: has_parent_hydride CHEBI:38691 ! flavan [Term] id: CHEBI:50700 name: 5-methylthiopentanaldoxime def: "An aldoxime that has formula C6H13NOS." [] synonym: "5-(methylsulfanyl)pentanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "C6H13NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KNFFJJFEYQLINT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1925771 "Beilstein Registry Number" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:50701 name: 6-methylthiohexanaldoxime def: "An aldoxime that has formula C7H15NOS." [] synonym: "6-(methylsulfanyl)hexanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "C7H15NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OKKDZUZMZMLOGY-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:50702 name: 7-methylthioheptanaldoxime def: "An aldoxime that has formula C8H17NOS." [] synonym: "7-(methylsulfanyl)heptanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "C8H17NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LLTRNSKZFVUNLQ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:50703 name: 8-methylthiooctanaldoxime def: "An aldoxime that has formula C9H19NOS." [] synonym: "8-(methylsulfanyl)octanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "C9H19NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKNUDVRSFJJTNT-UHFFFAOYAW" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:50704 name: 9-methylthiononanaldoxime def: "An aldoxime that has formula C10H21NOS." [] synonym: "9-(methylsulfanyl)nonanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "C10H21NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AOYJXBVIPWAMOG-UHFFFAOYAM" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:50705 name: 4-methylthiobutanaldoxime def: "An aldoxime that has formula C5H11NOS." [] synonym: "4-(methylsulfanyl)butanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCSC)=NO" RELATED SMILES [ChEBI:] synonym: "C5H11NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DNYWTMVKWUGHCB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:50706 name: 3-methylthiopropanaldoxime def: "An aldoxime that has formula C4H9NOS." [] synonym: "3-(methylsulfanyl)propanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCSC)=NO" RELATED SMILES [ChEBI:] synonym: "C4H9NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HVONYXQHMDPJKE-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:8477870 "Beilstein Registry Number" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:50707 name: homomethionine def: "A sulfur-containing amino acid that has formula C6H13NO2S." [] synonym: "2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(methylsulfanyl)norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSJZXMDTNDWIX-FZOZFQFYCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1760516 "Beilstein Registry Number" is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:50708 name: L-homomethionine def: "A homomethionine that has formula C6H13NO2S." [] synonym: "(2S)-2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(methylsulfanyl)-L-norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSJZXMDTNDWIX-ZEYBBFMUDD" RELATED InChIKey [ChEBI:] xref: Beilstein:2351860 "Beilstein Registry Number" is_a: CHEBI:50707 ! homomethionine relationship: is_enantiomer_of CHEBI:50709 ! D-homomethionine [Term] id: CHEBI:50709 name: D-homomethionine def: "A homomethionine that has formula C6H13NO2S." [] synonym: "(2R)-2-amino-5-(methylsulfanyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(methylsulfanyl)-D-norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSJZXMDTNDWIX-SCXRMYBXDV" RELATED InChIKey [ChEBI:] xref: Beilstein:4658034 "Beilstein Registry Number" is_a: CHEBI:50707 ! homomethionine relationship: is_enantiomer_of CHEBI:50708 ! L-homomethionine [Term] id: CHEBI:50710 name: dihomomethionine def: "A sulfur-containing amino acid that has formula C7H15NO2S." [] synonym: "2-amino-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWIRBFZWNIGJC-BGGKNDAXCR" RELATED InChIKey [ChEBI:] xref: Beilstein:1764420 "Beilstein Registry Number" is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:50711 name: trihomomethionine def: "A sulfur-containing amino acid that has formula C8H17NO2S." [] synonym: "2-amino-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=UKDJCWUSWYBRDM-KZFATGLACA" RELATED InChIKey [ChEBI:] is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:50712 name: tetrahomomethionine def: "A sulfur-containing amino acid that has formula C9H19NO2S." [] synonym: "2-amino-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBXNZQFZGOQQPE-WXRBYKJCCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:50713 name: pentahomomethionine def: "A sulfur-containing amino acid that has formula C10H21NO2S." [] synonym: "2-amino-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYYOKOIBHIWNHE-XWKXFZRBCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:50714 name: hexahomomethionine def: "A sulfur-containing amino acid that has formula C11H23NO2S." [] synonym: "2-amino-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H23NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=XVGBKWQWYRNGDG-NDKGDYFDCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:50715 name: methylnaphthalene synonym: "C11H10" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1321-94-4 "CAS Registry Number" is_a: CHEBI:25477 ! naphthalenes relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:50716 name: 2-methylthioethanaldoxime def: "An aldoxime that has formula C3H7NOS." [] synonym: "(methylsulfanyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(methylsulfanyl)ethanal oxime" RELATED [IUPAC:] synonym: "(methylthio)acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "2-(methylthio)acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "[H]C(CSC)=NO" RELATED SMILES [ChEBI:] synonym: "C3H7NOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AGVHWUQIIQHFCW-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:2233282 "Beilstein Registry Number" xref: ChemIDplus:10533-67-2 "CAS Registry Number" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:50717 name: 1-methylnaphthalene alt_id: CHEBI:19066 alt_id: CHEBI:34094 alt_id: CHEBI:422289 def: "A methylnaphthalene that has formula C11H10." [] synonym: "1-Methylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "alpha-methylnaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Methylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "C11H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QPUYECUOLPXSFR-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:506793 "Beilstein Registry Number" xref: ChEBI:c0713 "UM-BBD compID" xref: KEGG COMPOUND:90-12-0 "CAS Registry Number" xref: KEGG COMPOUND:C14082 "KEGG COMPOUND" xref: NIST Chemistry WebBook:90-12-0 "CAS Registry Number" is_a: CHEBI:50715 ! methylnaphthalene [Term] id: CHEBI:50718 name: (E)-acetaldehyde oxime def: "An acetaldehyde oxime that has formula C2H5NO." [] synonym: "(1E)-acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E)-ethanal oxime" RELATED [IUPAC:] synonym: "[H]\\C(C)=N/O" RELATED SMILES [ChEBI:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=FZENGILVLUJGJX-NSCUHMNNBP" RELATED InChIKey [ChEBI:] xref: Beilstein:1209253 "Beilstein Registry Number" is_a: CHEBI:28465 ! acetaldehyde oxime [Term] id: CHEBI:507185 name: (5-fluoro-2-\{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid alt_id: CHEBI:43373 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:37947 ! benzothiazoles relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:507189 name: 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one alt_id: CHEBI:47144 is_a: CHEBI:35850 ! sulfone is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37921 ! pyridazines is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:50719 name: (Z)-acetaldehyde oxime def: "An acetaldehyde oxime that has formula C2H5NO." [] synonym: "(1Z)-acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z)-ethanal oxime" RELATED [IUPAC:] synonym: "[H]\\C(C)=N\\O" RELATED SMILES [ChEBI:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2-" RELATED InChI [ChEBI:] synonym: "InChIKey=FZENGILVLUJGJX-IHWYPQMZBM" RELATED InChIKey [ChEBI:] xref: Beilstein:1900515 "Beilstein Registry Number" xref: Gmelin:1826869 "Gmelin Registry Number" is_a: CHEBI:28465 ! acetaldehyde oxime [Term] id: CHEBI:50720 name: 2-methylnaphthalene alt_id: CHEBI:19705 alt_id: CHEBI:34296 alt_id: CHEBI:422290 def: "A methylnaphthalene that has formula C11H10." [] synonym: "2-Methylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "beta-Methylnaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Methylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "C11H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QIMMUPPBPVKWKM-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: ChEBI:c0699 "UM-BBD compID" xref: ChemIDplus:91-57-6 "CAS Registry Number" xref: KEGG COMPOUND:91-57-6 "CAS Registry Number" xref: KEGG COMPOUND:C14098 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-57-6 "CAS Registry Number" is_a: CHEBI:50715 ! methylnaphthalene [Term] id: CHEBI:50722 name: nitrosoethane alt_id: CHEBI:44495 alt_id: CHEBI:50721 def: "A nitroso compound that has formula C2H5NO." [] synonym: "C2H5NO" RELATED [NIST Chemistry WebBook:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "CCN=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO/c1-2-3-4/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IFYCAQIXDKZDTB-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "nitrosoethane" EXACT IUPAC_NAME [IUPAC:] synonym: "NITROSOETHANE" EXACT [PDBeChem:] xref: Beilstein:1734619 "Beilstein Registry Number" xref: ChemIDplus:925-91-7 "CAS Registry Number" xref: Gmelin:1519712 "Gmelin Registry Number" xref: NIST Chemistry WebBook:925-91-7 "CAS Registry Number" xref: PDBeChem:NOE "PDBeChem" is_a: CHEBI:35800 ! nitroso compound [Term] id: CHEBI:50723 name: (Z)-phenylacetaldoxime alt_id: CHEBI:22139 alt_id: CHEBI:47792 def: "A phenylacetaldoxime that has formula C8H9NO." [] synonym: "(1Z)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z)-phenylethanal oxime" RELATED [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=CXISHLWVCSLKOJ-CLFYSBASBT" RELATED InChIKey [ChEBI:] synonym: "O\\N=C/Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Z-phenylacetaldoxime" RELATED [UM-BBD:] xref: Beilstein:2040646 "Beilstein Registry Number" xref: UM-BBD:c0646 "UM-BBD compID" is_a: CHEBI:47791 ! phenylacetaldoxime [Term] id: CHEBI:50724 name: butanamide alt_id: CHEBI:22964 alt_id: CHEBI:41114 def: "A member of the butanamides that has formula C4H9NO." [] synonym: "butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoic acid, amide" RELATED [ChemIDplus:] synonym: "BUTYRAMIDE" RELATED [PDBeChem:] synonym: "C4H9NO" RELATED FORMULA [ChEBI:] synonym: "CCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)/f/h5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DNSISZSEWVHGLH-GLFQYTTQCG" RELATED InChIKey [ChEBI:] synonym: "n-butylamide" RELATED [NIST Chemistry WebBook:] synonym: "n-butyramide" RELATED [NIST Chemistry WebBook:] synonym: "n-C3H7C(O)NH2" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1361528 "Beilstein Registry Number" xref: ChemIDplus:541-35-5 "CAS Registry Number" xref: Gmelin:1041422 "Gmelin Registry Number" xref: NIST Chemistry WebBook:541-35-5 "CAS Registry Number" xref: PDBeChem:BMD "PDBeChem" is_a: CHEBI:22965 ! butanamides [Term] id: CHEBI:50725 name: 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate def: "A 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate that has formula C43H73O6P." [] synonym: "(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-digeranylgeranyl sn-G-1-P" RELATED [ChEBI:] synonym: "C43H73O6P" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1/f/h44-45H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHMXLRRVANEOOG-UKAZGPNLDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:6168771 "Beilstein Registry Number" is_a: CHEBI:16266 ! 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate [Term] id: CHEBI:50726 name: CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol synonym: "5'-O-[{[{[(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H85N3O13P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(N)=NC2=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "CDP-2,3-digeranylgeranyl sn-G-1-P" RELATED [ChEBI:] synonym: "InChI=1/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1/f/h59,61H,53H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DCAZOLWWPLSROK-KUIXLJBSDY" RELATED InChIKey [ChEBI:] relationship: has_functional_parent CHEBI:17239 ! CDP relationship: has_functional_parent CHEBI:50725 ! 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate [Term] id: CHEBI:50727 name: mitoxantrone dihydrochloride def: "A hydrochloride that has formula C22H28N4O6.2ClH." [] synonym: "1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28N4O6.2ClH" RELATED FORMULA [ChemIDplus:] synonym: "C22H28N4O6.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H30Cl2N4O6" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAHQPTJLOCWVPG-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Mitoxantrone hydrochloride" RELATED [ChemIDplus:] synonym: "Novantron" RELATED BRAND_NAME [DrugBank:] synonym: "Novantrone" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:4835931 "Beilstein Registry Number" xref: ChemIDplus:70476-82-3 "CAS Registry Number" xref: DrugBank:DB01204 "DrugBank" xref: KEGG DRUG:D02166 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:50729 ! mitoxantrone relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:50728 name: methylene group alt_id: CHEBI:29359 alt_id: CHEBI:48800 alt_id: CHEBI:52580 synonym: "-CH2-" RELATED [IUPAC:] synonym: ">CH2" RELATED [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "methanediyl" RELATED [IUPAC:] synonym: "methano" RELATED [IUPAC:] synonym: "Methylen" RELATED [ChEBI:] synonym: "methylene" RELATED [IUPAC:] synonym: "methylene" EXACT IUPAC_NAME [IUPAC:] synonym: "METHYLENE GROUP" EXACT [PDBeChem:] synonym: "Methylengruppe" RELATED [ChEBI:] synonym: "metileno" RELATED [ChEBI:] synonym: "one carbon unit" RELATED [ChEBI:] xref: PDBeChem:CH2 "PDBeChem" is_a: CHEBI:33471 ! hydrocarbylene group relationship: is_substituent_group_from CHEBI:16183 ! methane [Term] id: CHEBI:50729 name: mitoxantrone alt_id: CHEBI:104504 alt_id: CHEBI:43919 alt_id: CHEBI:6955 def: "A hydroxyanthraquinone that has formula C22H28N4O6." [] synonym: "1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE" RELATED [PDBeChem:] synonym: "1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KKZJGLLVHKMTCM-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "mitoxantrona" RELATED INN [ChemIDplus:] synonym: "Mitoxantrone" EXACT [KEGG COMPOUND:] synonym: "mitoxantrone" RELATED INN [ChemIDplus:] synonym: "mitoxantronum" RELATED INN [ChemIDplus:] synonym: "OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] xref: Beilstein:2795126 "Beilstein Registry Number" xref: ChemIDplus:65271-80-9 "CAS Registry Number" xref: DrugBank:DB01204 "DrugBank" xref: KEGG COMPOUND:65271-80-9 "CAS Registry Number" xref: KEGG COMPOUND:C11195 "KEGG COMPOUND" xref: Patent:DE2835661 "Patent" xref: Patent:US4197249 "Patent" xref: PDBeChem:MIX "PDBeChem" is_a: CHEBI:37485 ! hydroxyanthraquinones relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:50730 name: montelukast alt_id: CHEBI:147447 alt_id: CHEBI:49756 alt_id: CHEBI:6992 def: "An alkyl sulfide that has formula C35H36ClNO3S." [] synonym: "(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid" RELATED [ChemIDplus:] synonym: "1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid" RELATED [Patent:] synonym: "C35H36ClNO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1/f/h38H" RELATED InChI [ChEBI:] synonym: "InChIKey=UCHDWCPVSPXUMX-WCQBWMPADJ" RELATED InChIKey [ChEBI:] synonym: "Montelukast" EXACT [KEGG COMPOUND:] synonym: "montelukast" RELATED INN [ChEBI:] synonym: "MONTELUKAST" EXACT [PDBeChem:] synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7896575 "Beilstein Registry Number" xref: ChemIDplus:158966-92-8 "CAS Registry Number" xref: DrugBank:DB00471 "DrugBank" xref: KEGG COMPOUND:158966-92-8 "CAS Registry Number" xref: KEGG COMPOUND:C07482 "KEGG COMPOUND" xref: Patent:EP1886997 "Patent" xref: PDBeChem:MTK "PDBeChem" is_a: CHEBI:22327 ! alkyl sulfide is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26513 ! quinolines relationship: has_role CHEBI:49159 ! leukotriene antagonist relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: is_conjugate_acid_of CHEBI:49165 ! montelukast(1-) [Term] id: CHEBI:50731 name: morphine sulfate pentahydrate def: "An alkaloid sulfate salt that has formula C34H50N2O15S." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1) pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "2C17H19NO3.H2O4S.5H2O" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]67C=C[C@H](O)[C@@H]8Oc9c(O)ccc%10C[C@H]6N(C)CC[C@@]78c9%10" RELATED SMILES [ChEBI:] synonym: "Astramorph PF" RELATED BRAND_NAME [DrugBank:] synonym: "Avinza" RELATED BRAND_NAME [DrugBank:] synonym: "C34H50N2O15S" RELATED FORMULA [ChEBI:] synonym: "DepoDur" RELATED BRAND_NAME [DrugBank:] synonym: "Di(morphine) dihydrogen sulfate pentahydrate" RELATED [ChemIDplus:] synonym: "Duramorph PF" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1/f/h;;1-2H;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GRVOTVYEFDAHCL-KDHFSLHPDI" RELATED InChIKey [ChEBI:] synonym: "Kadian" RELATED BRAND_NAME [DrugBank:] synonym: "M-Eslon" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine Extra-Forte" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine Forte" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine H.P" RELATED BRAND_NAME [DrugBank:] synonym: "Morphine sulfate hydrate" RELATED [KEGG DRUG:] synonym: "Ms Contin" RELATED BRAND_NAME [DrugBank:] synonym: "Oramorph SR" RELATED BRAND_NAME [DrugBank:] synonym: "Statex" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:6211-15-0 "CAS Registry Number" xref: DrugBank:DB00295 "DrugBank" xref: KEGG DRUG:D00842 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:38013 ! alkaloid sulfate salt relationship: has_part CHEBI:17303 ! morphine [Term] id: CHEBI:50732 name: adenosine triphosphate disodium def: "An organic sodium salt that has formula C10H14N5Na2O13P3." [] synonym: "[Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "Adenosine 5'-triphosphate disodium salt" RELATED [ChemIDplus:] synonym: "C10H14N5Na2O13P3" RELATED FORMULA [ChEBI:] synonym: "disodium 5'-O-(hydroxy{[hydroxy(phosphonatooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Disodium adenosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1/fC10H14N5O13P3.2Na/h21,23H,11H2;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=TTWYZDPBDWHJOR-DNECRGECDX" RELATED InChIKey [ChEBI:] synonym: "Striadyne" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:987-65-5 "CAS Registry Number" xref: DrugBank:DB00171 "DrugBank" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:15422 ! ATP [Term] id: CHEBI:50733 name: nutraceutical def: "A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance." [] synonym: "Dietary Supplement" RELATED [ChEBI:] synonym: "Food Supplementation" RELATED [ChEBI:] synonym: "Nutritional supplement" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50735 name: carbamoylbenzoic acid synonym: "C8H7NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:50736 name: 2-carbamoylbenzoic acid def: "A carbamoylbenzoic acid that has formula C8H7NO3." [] synonym: "2-(aminocarbonyl)benzoic acid" RELATED [ChemIDplus:] synonym: "2-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CYMRPDYINXWJFU-NTGMBSGFCU" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "o-Carbamoylbenzoic acid" RELATED [ChemIDplus:] synonym: "Phthalamic acid" RELATED [ChemIDplus:] synonym: "Phthalamide acid" RELATED [ChemIDplus:] synonym: "Phthalamidic acid" RELATED [ChemIDplus:] synonym: "Phthalic acid monoamide" RELATED [ChemIDplus:] synonym: "Phthalic monoamide" RELATED [ChemIDplus:] xref: Beilstein:1868205 "Beilstein Registry Number" xref: ChemIDplus:88-97-1 "CAS Registry Number" is_a: CHEBI:50735 ! carbamoylbenzoic acid [Term] id: CHEBI:50737 name: 3-carbamoylbenzoic acid def: "A carbamoylbenzoic acid that has formula C8H7NO3." [] synonym: "3-(Aminocarbonyl)benzoic acid" RELATED [ChemIDplus:] synonym: "3-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FVUKYCZRWSQGAS-NTGMBSGFCH" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2045545 "Beilstein Registry Number" xref: ChemIDplus:4481-28-1 "CAS Registry Number" is_a: CHEBI:50735 ! carbamoylbenzoic acid [Term] id: CHEBI:50738 name: 4-carbamoylbenzoic acid alt_id: CHEBI:315384 def: "A carbamoylbenzoic acid that has formula C8H7NO3." [] synonym: "4-(aminocarbonyl)benzoic acid" RELATED [ChEBI:] synonym: "4-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JMHSCWJIDIKGNZ-NTGMBSGFCV" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:387658 "Beilstein Registry Number" is_a: CHEBI:50735 ! carbamoylbenzoic acid [Term] id: CHEBI:50739 name: estrogen receptor modulator def: "A substance that possess antiestrogenic actions but can also produce estrogenic effects as well. It acts as complete or partial agonist or as antagonist. It can be either steroidal or nonsteroidal in structure." [] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50740 name: raloxifene hydrochloride def: "A hydrochloride that has formula C28H27NO4S.HCl." [] synonym: "6-Hydroxy-2-(p-hydroxyphenyl)benzo(b)thien-3-yl-p-(2-piperidinoethoxy)phenyl ketone, hydrochloride" RELATED [ChemIDplus:] synonym: "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].Oc1ccc(cc1)-c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4" RELATED SMILES [ChEBI:] synonym: "C28H27NO4S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C28H28ClNO4S" RELATED FORMULA [ChEBI:] synonym: "Evista" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H/fC28H27NO4S.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKXVVCILCIUCLG-IEIGTGAACY" RELATED InChIKey [ChEBI:] xref: Beilstein:6036780 "Beilstein Registry Number" xref: ChemIDplus:82640-04-8 "CAS Registry Number" xref: DrugBank:DB00481 "DrugBank" xref: KEGG DRUG:D02217 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8772 ! raloxifene [Term] id: CHEBI:50741 name: retinoic acid receptor alpha/beta agonist is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:50742 name: cyproterone alt_id: CHEBI:334075 def: "A 17alpha-hydroxy steroid that has formula C22H27ClO3." [] synonym: "6-Chlor-delta(6)-1,2-alpha-methylen-17-alpha-hydroxyprogesteron" RELATED [ChemIDplus:] synonym: "6-chloro-17-hydroxy-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@]1([H])[C@@]3(C)C(=CC2=O)C(Cl)=C[C@@]4([H])[C@]5([H])CC[C@](O)(C(C)=O)[C@@]5(C)CC[C@]34[H]" RELATED SMILES [ChEBI:] synonym: "C22H27ClO3" RELATED FORMULA [ChemIDplus:] synonym: "ciproterona" RELATED INN [ChemIDplus:] synonym: "Ciproterone" RELATED [ChemIDplus:] synonym: "cyproterone" RELATED INN [ChemIDplus:] synonym: "cyproteronum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUSHUSLJJMDGTE-ZJPMUUANBL" RELATED InChIKey [ChEBI:] xref: Beilstein:4208522 "Beilstein Registry Number" xref: ChemIDplus:2098-66-0 "CAS Registry Number" xref: DrugBank:DB04839 "DrugBank" xref: Patent:DE1189991 "Patent" xref: Patent:US3234093 "Patent" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:35497 ! androgen antagonist [Term] id: CHEBI:50743 name: cyproterone acetate alt_id: CHEBI:336019 def: "A 20-oxo steroid that has formula C24H29ClO4." [] synonym: "6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-dien-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@]1([H])[C@@]3(C)C(=CC2=O)C(Cl)=C[C@@]4([H])[C@]5([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]5(C)CC[C@]34[H]" RELATED SMILES [ChEBI:] synonym: "Androcur" RELATED BRAND_NAME [DrugBank:] synonym: "C24H29ClO4" RELATED FORMULA [ChemIDplus:] synonym: "Cyproterone 17-O-acetate" RELATED [ChemIDplus:] synonym: "InChI=1/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWFYSQMTEOIJJG-FDTZYFLXBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2342172 "Beilstein Registry Number" xref: ChemIDplus:427-51-0 "CAS Registry Number" xref: DrugBank:DB04839 "DrugBank" xref: Patent:DE1189991 "Patent" xref: Patent:US3234093 "Patent" is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:50742 ! cyproterone relationship: has_role CHEBI:35497 ! androgen antagonist relationship: has_role CHEBI:50745 ! progestogen [Term] id: CHEBI:50744 name: citrate salt def: "A salt of citric acid." [] synonym: "citrate" RELATED [ChEBI:] synonym: "citrate salts" RELATED [ChEBI:] synonym: "citrates" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:50745 name: progestogen def: "A compound that interacts with progesterone receptors in target tissues to bring about effects similar to those of progesterone." [] synonym: "progestin" RELATED [ChEBI:] synonym: "progestogens" RELATED [ChEBI:] is_a: CHEBI:50112 ! sex hormone [Term] id: CHEBI:50746 name: N(6)-dihydrolipoyl-L-lysine residue alt_id: CHEBI:14918 alt_id: CHEBI:14951 synonym: "[protein]-N(6)-(dihydrolipoyl)lysine" RELATED [UniProt:] synonym: "C14H26N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_functional_parent CHEBI:29967 ! L-lysine residue relationship: is_conjugate_base_of CHEBI:58839 ! N(6)-dihydrolipoyl-L-lysinium(1+) residue [Term] id: CHEBI:50747 name: thiochromene synonym: "thiochromenes" RELATED [ChEBI:] is_a: CHEBI:23232 ! chromenes [Term] id: CHEBI:50748 name: antipsoriatic def: "A drug used to treat psoriasis." [] synonym: "antipsoriatic agent" RELATED [ChEBI:] synonym: "antipsoriatic drug" RELATED [ChEBI:] is_a: CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:50749 name: calcipotriol alt_id: CHEBI:31335 alt_id: CHEBI:43947 def: "A seco-cholestane that has formula C27H40O3." [] synonym: "(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)\\C=C\\[C@@H](O)C4CC4" RELATED SMILES [ChEBI:] synonym: "C27H40O3" RELATED FORMULA [KEGG DRUG:] synonym: "Calcipotriene" RELATED [KEGG DRUG:] synonym: "calcipotriol" RELATED INN [DrugBank:] synonym: "Calcipotriol" EXACT [KEGG DRUG:] synonym: "CALCIPOTRIOL" EXACT [PDBeChem:] synonym: "Daivonex" RELATED BRAND_NAME [ChemIDplus:] synonym: "Dovonex" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LWQQLNNNIPYSNX-UROSTWAQBW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:112965-21-6 "CAS Registry Number" xref: DrugBank:DB02300 "DrugBank" xref: KEGG DRUG:112965-21-6 "CAS Registry Number" xref: KEGG DRUG:D01125 "KEGG DRUG" xref: LIPID MAPS:LMST03020106 "LIPID MAPS instance" xref: Patent:US4866048 "Patent" xref: Patent:WO8700834 "Patent" xref: PDBeChem:MC9 "PDBeChem" is_a: CHEBI:36818 ! seco-cholestane is_a: CHEBI:36853 ! hydroxy seco-steroid relationship: has_role CHEBI:50748 ! antipsoriatic [Term] id: CHEBI:50750 name: topoisomerase II inhibitor alt_id: CHEBI:50234 def: "An inhibitor of DNA topoisomerase II, which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands." [] synonym: "inhibitor of type II topoisomerase" RELATED [ChEBI:] synonym: "inhibitors of type II topoisomerase" RELATED [ChEBI:] synonym: "topoisomerase II inhibitors" RELATED [ChEBI:] synonym: "topoisomerase-II inhibitor" RELATED [ChEBI:] synonym: "topoisomerase-II inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50751 name: anti-estrogen def: "A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present." [] synonym: "anti-estrogenic agent" RELATED [ChEBI:] synonym: "anti-estrogenic drug" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50752 name: pyrazolotriazole synonym: "pyrazolotriazole" EXACT [ChEBI:] synonym: "pyrazolotriazoles" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:50753 name: isoflavonoid synonym: "isoflavonoid" EXACT [ChEBI:] synonym: "isoflavonoids" RELATED [ChEBI:] is_a: CHEBI:23232 ! chromenes is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:50754 name: cyclohexanecarboxylate ester synonym: "cyclohexanecarboxylate ester" EXACT [ChEBI:] synonym: "cyclohexanecarboxylate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:36096 ! cyclohexanecarboxylic acid [Term] id: CHEBI:50755 name: acridone alkaloid synonym: "acridone alkaloid" EXACT [ChEBI:] synonym: "acridone alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid relationship: has_functional_parent CHEBI:50756 ! acridone [Term] id: CHEBI:50756 name: acridone def: "An acridine that has formula C13H9NO." [] synonym: "9,10-Dihydro-9-oxoacridine" RELATED [NIST Chemistry WebBook:] synonym: "9-Acridone" RELATED [ChemIDplus:] synonym: "Acridanone" RELATED [ChEBI:] synonym: "acridin-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZEYVTFCMJSGMP-YHMJCDSICF" RELATED InChIKey [ChEBI:] synonym: "O=C1c2ccccc2Nc3ccccc13" RELATED SMILES [ChEBI:] xref: Beilstein:7104 "Beilstein Registry Number" xref: ChemIDplus:578-95-0 "CAS Registry Number" xref: NIST Chemistry WebBook:578-95-0 "CAS Registry Number" is_a: CHEBI:22213 ! acridines is_a: CHEBI:3992 ! cyclic ketone [Term] id: CHEBI:50758 name: N-hydroxydihomomethionine def: "A N-hydroxy amino acid that has formula C7H15NO3S." [] synonym: "2-(hydroxyamino)-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=UCJWADAPVIQJLU-BGGKNDAXCN" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50760 ! N-hydroxy amino acid relationship: has_functional_parent CHEBI:50710 ! dihomomethionine [Term] id: CHEBI:50759 name: N-formyl amino acid alt_id: CHEBI:21715 alt_id: CHEBI:7276 synonym: "N-Formyl amino acid" EXACT [KEGG COMPOUND:] synonym: "N-formyl amino acids" RELATED [ChEBI:] synonym: "N-formyl-amino acids" RELATED [ChEBI:] is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:50760 name: N-hydroxy amino acid alt_id: CHEBI:21738 alt_id: CHEBI:7298 is_a: CHEBI:24662 ! hydroxy-amino acid [Term] id: CHEBI:50761 name: N-hydroxytrihomomethionine def: "A N-hydroxy amino acid that has formula C8H17NO3S." [] synonym: "2-(hydroxyamino)-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JCEAPZJPOHTKKJ-KZFATGLACL" RELATED InChIKey [ChEBI:] is_a: CHEBI:50760 ! N-hydroxy amino acid relationship: has_functional_parent CHEBI:50711 ! trihomomethionine [Term] id: CHEBI:50762 name: N-hydroxytetrahomomethionine def: "A N-hydroxy amino acid that has formula C9H19NO3S." [] synonym: "2-(hydroxyamino)-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CGCGAIDHWUSRHO-WXRBYKJCCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:50760 ! N-hydroxy amino acid relationship: has_functional_parent CHEBI:50712 ! tetrahomomethionine [Term] id: CHEBI:50763 name: N-hydroxypentahomomethionine def: "A N-hydroxy amino acid that has formula C10H21NO3S." [] synonym: "2-(hydroxyamino)-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DPWLWTOLQTUIJL-XWKXFZRBCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:50760 ! N-hydroxy amino acid relationship: has_functional_parent CHEBI:50713 ! pentahomomethionine [Term] id: CHEBI:50764 name: N-hydroxyhexahomomethionine def: "A N-hydroxy amino acid that has formula C11H23NO3S." [] synonym: "2-(hydroxyamino)-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H23NO3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUVSLMOWLXLZEG-NDKGDYFDCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:50760 ! N-hydroxy amino acid relationship: has_functional_parent CHEBI:50714 ! hexahomomethionine [Term] id: CHEBI:50765 name: N,N-dihydroxyhexahomomethionine def: "A N,N-dihydroxy amino acid that has formula C11H23NO4S." [] synonym: "2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H23NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HNSLELPGRITQOV-NDKGDYFDCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:50766 ! N,N-dihydroxy amino acid relationship: has_functional_parent CHEBI:50714 ! hexahomomethionine [Term] id: CHEBI:50766 name: N,N-dihydroxy amino acid is_a: CHEBI:50760 ! N-hydroxy amino acid [Term] id: CHEBI:50767 name: N,N-dihydroxydihomomethionine def: "A N,N-dihydroxy amino acid that has formula C7H15NO4S." [] synonym: "2-(dihydroxyamino)-6-(methylsulfanyl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUWOJKUKIVDGKY-BGGKNDAXCE" RELATED InChIKey [ChEBI:] synonym: "N,N-dihydroxy-6-(methylsulfanyl)norleucine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50766 ! N,N-dihydroxy amino acid relationship: has_functional_parent CHEBI:50710 ! dihomomethionine [Term] id: CHEBI:50768 name: N,N-dihydroxytrihomomethionine def: "A N,N-dihydroxy amino acid that has formula C8H17NO4S." [] synonym: "2-(dihydroxyamino)-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBLLFERESQOVTJ-KZFATGLACQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:50766 ! N,N-dihydroxy amino acid relationship: has_functional_parent CHEBI:50711 ! trihomomethionine [Term] id: CHEBI:50769 name: N,N-dihydroxytetrahomomethionine def: "A N,N-dihydroxy amino acid that has formula C9H19NO4S." [] synonym: "2-(dihydroxyamino)-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BMIHHOYYQXWVEG-WXRBYKJCCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:50766 ! N,N-dihydroxy amino acid relationship: has_functional_parent CHEBI:50712 ! tetrahomomethionine [Term] id: CHEBI:50770 name: N,N-dihydroxypentahomomethionine def: "A N,N-dihydroxy amino acid that has formula C10H21NO4S." [] synonym: "2-(dihydroxyamino)-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21NO4S" RELATED FORMULA [ChEBI:] synonym: "CSCCCCCCCC(N(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=RIBOHFDQFNREER-XWKXFZRBCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:50766 ! N,N-dihydroxy amino acid relationship: has_functional_parent CHEBI:50713 ! pentahomomethionine [Term] id: CHEBI:50771 name: 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone def: "A polyprenylbenzoquinone that has formula C58H88O4." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H88O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+" RELATED InChI [ChEBI:] synonym: "InChIKey=ONGWDJKIJUAIOD-AVRCVIBKBF" RELATED InChIKey [ChEBI:] xref: Beilstein:3117275 "Beilstein Registry Number" is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:507719 name: (5S)-5-\{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide alt_id: CHEBI:42369 is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:50772 name: 2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone def: "A polyprenylbenzoquinone that has formula C58H88O3." [] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H88O3" RELATED FORMULA [ChEBI:] synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+" RELATED InChI [ChEBI:] synonym: "InChIKey=DLBRMPAESNEOJM-RGIWONJEBK" RELATED InChIKey [ChEBI:] xref: Beilstein:3079996 "Beilstein Registry Number" is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:50773 name: 2-decaprenyl-6-methoxy-1,4-benzoquinone def: "A polyprenylbenzoquinone that has formula C57H86O3." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxycyclohexa-2,5-diene-1,4-dione" RELATED [ChEBI:] synonym: "C57H86O3" RELATED FORMULA [ChEBI:] synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+" RELATED InChI [ChEBI:] synonym: "InChIKey=POYJNCVGTDCCPK-RDSVHMIIBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2688027 "Beilstein Registry Number" is_a: CHEBI:35795 ! polyprenylbenzoquinone [Term] id: CHEBI:50774 name: 2-decaprenyl-6-methoxyphenol def: "A phenol that has formula C57H88O2." [] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C57H88O2" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+" RELATED InChI [ChEBI:] synonym: "InChIKey=FYLLWSGFAAQKHU-GBBROCKZBP" RELATED InChIKey [ChEBI:] xref: Beilstein:3028575 "Beilstein Registry Number" is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:50775 name: 3-decaprenyl-4,5-dihydroxybenzoic acid def: "A dihydroxybenzoic acid that has formula C57H86O4." [] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C57H86O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+/f/h60H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGWUGDIATLOPBN-JUUFKRRRDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:23778 ! dihydroxybenzoic acid [Term] id: CHEBI:50776 name: 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid def: "A methoxybenzoic acid that has formula C58H88O4." [] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H88O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+/f/h60H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCQCNOIKXGNDLX-ZXZZKFFLDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25238 ! methoxybenzoic acid is_a: CHEBI:25389 ! monohydroxybenzoic acid [Term] id: CHEBI:50777 name: etonogestrel alt_id: CHEBI:528747 def: "A 17beta-hydroxy steroid that has formula C22H28O2." [] synonym: "17alpha-ethynyl-17beta-hydroxy-11-methylidene-18a-homo-estr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ketodesogestrel" RELATED [ChemIDplus:] synonym: "3-Oxodesogestrel" RELATED [ChemIDplus:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@@]3([H])[C@]4([H])CC[C@@](O)(C#C)[C@@]4(CC)CC(=C)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "C22H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "etonogestrel" RELATED INN [IUPAC:] synonym: "etonogestrel" RELATED INN [ChEBI:] synonym: "etonogestrelum" RELATED INN [ChEBI:] synonym: "Implanon" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GCKFUYQCUCGESZ-BPIQYHPVBV" RELATED InChIKey [ChEBI:] xref: Beilstein:4237530 "Beilstein Registry Number" xref: ChemIDplus:54048-10-1 "CAS Registry Number" xref: DrugBank:DB00294 "DrugBank" xref: KEGG DRUG:D04104 "KEGG DRUG" xref: Patent:EP51762 "Patent" xref: Patent:US4371529 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50745 ! progestogen [Term] id: CHEBI:50778 name: hydroxybenzoic acid synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25389 ! monohydroxybenzoic acid [Term] id: CHEBI:50779 name: appetite enhancer def: "A drug which increases appetite." [] synonym: "appetite enhancing drug" RELATED [ChEBI:] synonym: "appetite stimulant" RELATED [ChEBI:] is_a: CHEBI:50780 ! appetite regulator [Term] id: CHEBI:5078 name: flavonol alt_id: CHEBI:186618 def: "A monohydroxyflavone that has formula C15H10O3." [] synonym: "3-hydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3-hydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-phenylchromone" RELATED [NIST Chemistry WebBook:] synonym: "3-Hydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "flavon-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "Flavonol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVQAJTFOCKOKIN-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Oc1c(oc2ccccc2c1=O)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:15789 "Beilstein Registry Number" xref: ChemIDplus:577-85-5 "CAS Registry Number" xref: Gmelin:454998 "Gmelin Registry Number" xref: KEGG COMPOUND:577-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C01495 "KEGG COMPOUND" xref: NIST Chemistry WebBook:577-85-5 "CAS Registry Number" is_a: CHEBI:28802 ! flavonols is_a: CHEBI:38687 ! monohydroxyflavone [Term] id: CHEBI:50780 name: appetite regulator is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50781 name: 5alpha-reductase inhibitor def: "Inhibitor of 5alpha-reductase, the enzyme which converts testosterone (CHEBI:17347) into the more potent androgen 5alpha-dihydrotestosterone." [] synonym: "5alpha-reductase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50782 name: 11-deoxycorticosterone pivalate def: "A pivalate ester that has formula C26H38O4." [] synonym: "11-Deoxycorticosterone, pivalate" RELATED [NIST Chemistry WebBook:] synonym: "3,20-dioxopregn-4-en-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@]([H])(CC[C@@]24[H])C(=O)COC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C26H38O4" RELATED FORMULA [ChemIDplus:] synonym: "Deoxycorticosterone pivalate" RELATED [ChemIDplus:] synonym: "Deoxycorticosterone trimethylacetate" RELATED [ChemIDplus:] synonym: "Deoxycortone pivalate" RELATED [ChemIDplus:] synonym: "Deoxycortone Trimethylacetate" RELATED [DrugBank:] synonym: "Desoxycorticosterone pivalate" RELATED [ChemIDplus:] synonym: "Desoxycorticosterone Trimethylacetate" RELATED [DrugBank:] synonym: "Desoxycortone Pivalate" RELATED [DrugBank:] synonym: "DOCP" RELATED [DrugBank:] synonym: "DTMA" RELATED [DrugBank:] synonym: "InChI=1/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVOIQBFMTVCINR-WWMZEODYBW" RELATED InChIKey [ChEBI:] xref: Beilstein:3174879 "Beilstein Registry Number" xref: ChemIDplus:808-48-0 "CAS Registry Number" xref: DrugBank:DB01134 "DrugBank" xref: NIST Chemistry WebBook:808-48-0 "CAS Registry Number" is_a: CHEBI:25354 ! mineralocorticoid is_a: CHEBI:50784 ! pivalate ester relationship: has_functional_parent CHEBI:16827 ! corticosterone [Term] id: CHEBI:50783 name: ent-isokaurene def: "A diterpene that has formula C20H32." [] synonym: "(5beta,8alpha,9beta,10alpha,13alpha)-kaur-15-ene" RELATED [IUPAC:] synonym: "[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(C)=C4" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "ent-kaur-15-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DQUHDYWUEKWRLN-HPUSYDDDBD" RELATED InChIKey [ChEBI:] xref: Beilstein:2050695 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene relationship: has_parent_hydride CHEBI:36540 ! ent-kaurane [Term] id: CHEBI:50784 name: pivalate ester synonym: "2,2-dimethylpropanoate ester" RELATED [ChEBI:] synonym: "2,2-dimethylpropanoate esters" RELATED [ChEBI:] synonym: "2,2-dimethylpropionate ester" RELATED [ChEBI:] synonym: "2,2-dimethylpropionate esters" RELATED [ChEBI:] synonym: "pivalate ester" EXACT [ChEBI:] synonym: "pivalate esters" RELATED [ChEBI:] synonym: "trimethylacetate ester" RELATED [ChEBI:] synonym: "trimethylacetate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:45133 ! pivalic acid [Term] id: CHEBI:50785 name: ethynodiol def: "A 17beta-hydroxy steroid that has formula C20H28O2." [] synonym: "(3beta,17alpha)-19-Norpregn-4-en-20-yne-3,17-diol" RELATED [ChemIDplus:] synonym: "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-Ethynyl-19-norandrost-4-ene-3beta,17beta-diol" RELATED [ChemIDplus:] synonym: "17alpha-ethynylestr-4-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@H](O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4(O)C#C" RELATED SMILES [ChEBI:] synonym: "Aethynodiolum" RELATED [ChemIDplus:] synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "Ethinodiol" RELATED [ChemIDplus:] synonym: "etinodiol" RELATED INN [ChemIDplus:] synonym: "etynodiol" RELATED INN [ChEBI:] synonym: "etynodiol" RELATED INN [ChemIDplus:] synonym: "etynodiolum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JYILPERKVHXLNF-QMNUTNMBBO" RELATED InChIKey [ChEBI:] xref: Beilstein:1997765 "Beilstein Registry Number" xref: ChemIDplus:1231-93-2 "CAS Registry Number" xref: KEGG DRUG:D07939 "KEGG DRUG" xref: Patent:US2843609 "Patent" xref: Patent:US3176013 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_role CHEBI:50745 ! progestogen [Term] id: CHEBI:50786 name: anabolic androgenic steroid def: "A steroid hormone related to the hormone testosterone. It increases protein synthesis within cells, which results in the buildup of cellular tissue (anabolism), especially in muscles. It also has androgenic and virilizing properties." [] synonym: "Anabolic steriod" RELATED [ChEBI:] is_a: CHEBI:26764 ! steroid hormone [Term] id: CHEBI:50787 name: L-erythro-3-methylmalic acid def: "An erythro-3-methylmalic acid that has formula C5H8O5." [] synonym: "(2S,3R)-2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-QWFPYANODF" RELATED InChIKey [ChEBI:] xref: Beilstein:4664208 "Beilstein Registry Number" is_a: CHEBI:23948 ! erythro-3-methylmalic acid relationship: is_enantiomer_of CHEBI:27394 ! D-erythro-3-methylmalic acid [Term] id: CHEBI:50788 name: 3beta-hydroxysteroid dehydrogenase inhibitor def: "Inhibitor of 3beta-hydroxysteroid dehydrogenase (EC 1.1.1.210), a group of steroidogenic enzymes." [] synonym: "3beta-HSD" RELATED [ChEBI:] synonym: "3beta-hydroxysteroid dehydrogenase" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50789 name: (3S)-3-hydroxy-L-asparagine def: "A L-alpha-amino acid that has formula C4H8N2O4." [] synonym: "(2S,3S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1/f/h9H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VQTLPSCRBFYDNX-NBMSFSIJDW" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]([C@H](O)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3082275 "Beilstein Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid relationship: has_functional_parent CHEBI:17196 ! L-asparagine [Term] id: CHEBI:50790 name: aromatase inhibitor def: "A compound that inhibits aromatase in order to reduce production of estrogenic steroid hormones." [] synonym: "aromatase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50791 name: 3-phenylpropionate ester synonym: "3-phenylpropionate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:28631 ! 3-phenylpropionic acid [Term] id: CHEBI:50792 name: estrogen receptor antagonist def: "An antagonist at the estrogen receptor." [] synonym: "estrogen receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:50793 name: 2-methyl-3-oxosuccinic acid def: "An alpha,omega-dicarboxylic acid that has formula C5H6O5." [] synonym: "2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2-oxobutanoic acid" RELATED [UniProt:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJNNMFPXAHDPF-AUDIXQRPCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4966598 "Beilstein Registry Number" is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:50794 name: (R)-2-methyl-3-oxosuccinic acid def: "A 2-methyl-3-oxosuccinic acid that has formula C5H6O5." [] synonym: "(2R)-2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJNNMFPXAHDPF-ZCMCTVQGDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:50793 ! 2-methyl-3-oxosuccinic acid relationship: is_enantiomer_of CHEBI:6885 ! (S)-2-methyl-3-oxosuccinic acid [Term] id: CHEBI:50795 name: nanostructure def: "A nanometre sized object." [] synonym: "nanoestructura" RELATED [ChEBI:] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:50796 name: nanotube def: "A nanometre sized tube composed of either organic or inorganic substances." [] synonym: "Nanoroehre" RELATED [ChEBI:] synonym: "Nanoroehren" RELATED [ChEBI:] synonym: "nanotubo" RELATED [ChEBI:] synonym: "nanotubos" RELATED [ChEBI:] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:50797 name: double-walled carbon nanotube def: "A carbon nanotube consisting of two concentric graphene cylinders." [] synonym: "double-walled carbon nanotubes" RELATED [ChEBI:] synonym: "DWNT" RELATED [ChEBI:] is_a: CHEBI:50594 ! carbon nanotube [Term] id: CHEBI:50798 name: armchair carbon nanotube def: "A single-walled carbon nanotube with equal n and m indices. Armchair carbon nanotubes have a chiral angle of 30degree and are metallic." [] synonym: "armchair carbon nanotubes" RELATED [ChEBI:] is_a: CHEBI:50595 ! single-walled carbon nanotube [Term] id: CHEBI:50799 name: zigzag carbon nanotube def: "A single walled carbon nanotube with (n,m) indices equal to (n,0) or (0,m). Zigzag carbon nanotubes have a chiral angle of 0degree and can be either metallic or semiconducting." [] synonym: "zig-zag carbon nanotube" RELATED [ChEBI:] is_a: CHEBI:50595 ! single-walled carbon nanotube [Term] id: CHEBI:508 name: 1,2-epoxy-3-(4-nitrophenoxy)propane alt_id: CHEBI:147291 def: "An epoxide that has formula C9H9NO4." [] synonym: "1,2-Epoxy-3-(4'-nitrophenoxy)propane" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-3-(p-Nitrophenoxy)propane" RELATED [KEGG COMPOUND:] synonym: "2-[(4-nitrophenoxy)methyl]oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "EPNP" RELATED [KEGG COMPOUND:] synonym: "Glycidyl 4-nitrophenyl ether" RELATED [ChemIDplus:] synonym: "InChI=1/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FPIGOBKNDYAZTP-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Nitrophenyl glycidyl ether" RELATED [ChemIDplus:] synonym: "O=N(=O)c1ccc(OCC2CO2)cc1" RELATED SMILES [ChEBI:] synonym: "p-Nitrophenyl glycidyl ether" RELATED [ChemIDplus:] xref: ChemIDplus:5255-75-4 "CAS Registry Number" xref: KEGG COMPOUND:5255-75-4 "CAS Registry Number" xref: KEGG COMPOUND:C04274 "KEGG COMPOUND" is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:16836 ! 4-nitrophenol [Term] id: CHEBI:50800 name: chiral carbon nanotube def: "A single-walled carbon nanotube with unequal (n,m) indices and a chiral angle of between 0 and 30degree." [] is_a: CHEBI:50595 ! single-walled carbon nanotube [Term] id: CHEBI:50801 name: metallic single-walled carbon nanotube def: "A single-walled carbon nanotube with (n,m) indices such that n-m is a multiple of 3." [] is_a: CHEBI:50595 ! single-walled carbon nanotube [Term] id: CHEBI:50802 name: semiconducting single-walled carbon nanotube def: "A single-walled carbon nanotube with (n,m) indices such that n-m is not a multiple of 3." [] is_a: CHEBI:50595 ! single-walled carbon nanotube [Term] id: CHEBI:50803 name: nanoparticle def: "A nanosized spherical or capsule-shaped structure." [] synonym: "nanoparticles" RELATED [ChEBI:] synonym: "nanoparticula" RELATED [ChEBI:] synonym: "nanoparticule" RELATED [ChEBI:] synonym: "Nanoteilchen" RELATED [ChEBI:] synonym: "NP" RELATED [ChEBI:] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:50804 name: nanoshell def: "A nanoparticle composed of a metallic shell (e.g. gold) surrounding a semiconductor (e.g. silicon)." [] is_a: CHEBI:50803 ! nanoparticle [Term] id: CHEBI:50805 name: nanorod def: "A nanoscale rod composed of either metallic or semiconducting material or a mixture of both." [] synonym: "nanorods" RELATED [ChEBI:] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:50806 name: carbon nanotubosome def: "A hollow shell consisting of covalently cross-linked carbon nanotubes." [] synonym: "carbon nanotubosomes" RELATED [ChEBI:] is_a: CHEBI:50795 ! nanostructure relationship: has_part CHEBI:50594 ! carbon nanotube [Term] id: CHEBI:50807 name: carbon nanorod def: "A nanostructure produced by filling the hollow cavity of a carbon nanotube with different substance." [] synonym: "carbon nanorods" RELATED [ChEBI:] synonym: "CNR" RELATED [ChEBI:] synonym: "CNRs" RELATED [ChEBI:] is_a: CHEBI:50805 ! nanorod relationship: has_part CHEBI:50594 ! carbon nanotube [Term] id: CHEBI:50808 name: nitrogen-doped carbon nanotube def: "A carbon nanotube grown in a nitrogen-rich atmosphere, in which a small percentage of carbon atoms have been replaced by nitrogen atoms." [] synonym: "CNx nanotube" RELATED [ChEBI:] synonym: "CNx nanotubes" RELATED [ChEBI:] synonym: "CxNy nanotube" RELATED [ChEBI:] synonym: "CxNy nanotubes" RELATED [ChEBI:] synonym: "N-doped carbon nanotube" RELATED [ChEBI:] synonym: "N-doped carbon nanotubes" RELATED [ChEBI:] synonym: "nitrogen-doped carbon nanotubes" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50809 name: boron-doped carbon nanotube def: "Carbon nanotubes grown in a boron-rich atmosphere, in which a small percentage of carbon atoms have been replaced by boron atoms." [] synonym: "B-doped carbon nanotube" RELATED [ChEBI:] synonym: "boron-carbon nanotube" RELATED [ChEBI:] synonym: "boron-doped carbon nanotubes" RELATED [ChEBI:] synonym: "CBx nanotube" RELATED [ChEBI:] synonym: "CxBy nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50810 name: boron-carbon-nitrogen nanotube def: "A carbon nanotube grown in a boron- and nitrogen-rich atmosphere in which some of the carbon atoms have been replaced by B and N atoms in the order C > B > N." [] synonym: "B-C-N nanotube" RELATED [ChEBI:] synonym: "boron-carbon-nitrogen nanotubes" RELATED [ChEBI:] synonym: "BxCyNz nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50811 name: carbon nanohorn def: "A single-walled carbon nanostructure with an irregular horn-like shape." [] synonym: "CNH" RELATED [ChEBI:] is_a: CHEBI:50812 ! carbon nanostructure [Term] id: CHEBI:50812 name: carbon nanostructure synonym: "carbon nanostructures" RELATED [ChEBI:] is_a: CHEBI:33415 ! elemental carbon is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:50813 name: carbon nanorope def: "A carbon nanostructure consisting of carbon nanotubes which have been spun or bundled together." [] synonym: "carbon nanoropes" RELATED [ChEBI:] synonym: "carbon nanotube rope" RELATED [ChEBI:] is_a: CHEBI:50812 ! carbon nanostructure relationship: has_part CHEBI:50594 ! carbon nanotube [Term] id: CHEBI:50814 name: carbon nanofibre def: "A carbon nanostructure consisting of layers of stacked graphite cones or plates." [] synonym: "carbon nanofiber" RELATED [ChEBI:] synonym: "carbon nanofibers" RELATED [ChEBI:] synonym: "carbon nanofibres" RELATED [ChEBI:] is_a: CHEBI:50812 ! carbon nanostructure [Term] id: CHEBI:50815 name: norgestimate def: "A steroid ester that has formula C23H31NO3." [] synonym: "(+)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one oxime acetate (ester)" RELATED [ChemIDplus:] synonym: "(17alpha)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime" RELATED [ChemIDplus:] synonym: "(3E)-17alpha-ethynyl-3-(hydroxyimino)-18a-homoestr-4-en-17beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC\\C(C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(CC)[C@@]3([H])CC[C@@]4(OC(C)=O)C#C)=N/O" RELATED SMILES [ChEBI:] synonym: "C23H31NO3" RELATED FORMULA [KEGG DRUG:] synonym: "d-13beta-Ethyl-17alpha-ethynyl-17beta-acetoxygon-4-en-3-one oxime" RELATED [ChemIDplus:] synonym: "Dexnorgestrel acetime" RELATED [ChemIDplus:] synonym: "InChI=1/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIQQMECNKUGGKA-NMYWJIRABS" RELATED InChIKey [ChEBI:] synonym: "norgestimate" RELATED INN [ChEBI:] synonym: "norgestimato" RELATED INN [ChemIDplus:] synonym: "norgestimatum" RELATED INN [ChemIDplus:] xref: ChemIDplus:35189-28-7 "CAS Registry Number" xref: DrugBank:DB00957 "DrugBank" xref: KEGG DRUG:D05209 "KEGG DRUG" xref: Patent:DE2633210 "Patent" xref: Patent:US4027019 "Patent" is_a: CHEBI:47880 ! steroid ester relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50745 ! progestogen [Term] id: CHEBI:50816 name: iron oxide is_a: CHEBI:24873 ! iron molecular entity [Term] id: CHEBI:50817 name: iron oxide mineral synonym: "iron oxide minerals" RELATED [ChEBI:] is_a: CHEBI:46725 ! oxide mineral is_a: CHEBI:50816 ! iron oxide [Term] id: CHEBI:508171 name: 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine alt_id: CHEBI:40074 is_a: CHEBI:38197 ! furopyridine is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:50818 name: hematite synonym: "blood stone" RELATED [ChemIDplus:] synonym: "Blutstein" RELATED [ChEBI:] synonym: "Fe2O3" RELATED FORMULA [ChEBI:] synonym: "Haematit" RELATED [ChEBI:] synonym: "haematite" RELATED [ChEBI:] synonym: "hematita" RELATED [ChEBI:] synonym: "hematite" EXACT [ChEBI:] synonym: "oligist" RELATED [ChemIDplus:] synonym: "oligiste" RELATED [ChEBI:] xref: ChemIDplus:1317-60-8 "CAS Registry Number" is_a: CHEBI:50817 ! iron oxide mineral is_a: CHEBI:50819 ! ferric oxide [Term] id: CHEBI:50819 name: ferric oxide def: "An iron oxide that has formula Fe2O3." [] synonym: "diiron trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Eisen(III)-oxid" RELATED [ChEBI:] synonym: "Eisentrioxid" RELATED [ChEBI:] synonym: "Fe2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2Fe.3O" RELATED InChI [ChEBI:] synonym: "InChIKey=JEIPFZHSYJVQDO-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "iron trioxide" RELATED [ChemIDplus:] synonym: "iron(3+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O=[Fe]O[Fe]=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:1309-37-1 "CAS Registry Number" xref: Gmelin:11092 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1309-37-1 "CAS Registry Number" is_a: CHEBI:50816 ! iron oxide [Term] id: CHEBI:50820 name: ferrous oxide def: "An iron oxide that has formula FeO." [] synonym: "Eisen(II)-oxid" RELATED [ChEBI:] synonym: "FeO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Fe.O" RELATED InChI [ChEBI:] synonym: "InChIKey=UQSXHKLRYXJYBZ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "iron monooxide" RELATED [ChemIDplus:] synonym: "iron monoxide" RELATED [NIST Chemistry WebBook:] synonym: "iron oxide" RELATED [ChemIDplus:] synonym: "iron(2+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O=[Fe]" RELATED SMILES [ChEBI:] xref: ChemIDplus:1345-25-1 "CAS Registry Number" xref: Gmelin:13590 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1345-25-1 "CAS Registry Number" is_a: CHEBI:50816 ! iron oxide [Term] id: CHEBI:50821 name: ferrosoferric oxide def: "An iron oxide that has formula Fe3O4." [] synonym: "Eisen(II,III)-oxid" RELATED [ChEBI:] synonym: "Fe3O4" RELATED FORMULA [ChEBI:] synonym: "ferric ferrous oxide" RELATED [NIST Chemistry WebBook:] synonym: "ferro ferric oxide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/3Fe.4O" RELATED InChI [ChEBI:] synonym: "InChIKey=SZVJSHCCFOBDDC-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "iron(II) diiron(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II,III) oxide" RELATED [NIST Chemistry WebBook:] synonym: "O=[Fe]O[Fe]O[Fe]=O" RELATED SMILES [ChEBI:] synonym: "triiron tetraoxide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1317-61-9 "CAS Registry Number" xref: Gmelin:14008 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1317-61-9 "CAS Registry Number" is_a: CHEBI:50816 ! iron oxide [Term] id: CHEBI:50822 name: iron oxide nanoparticle def: "A nanoparticle consisting of an iron oxide." [] is_a: CHEBI:50816 ! iron oxide is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:50823 name: magnetite nanoparticle def: "A nanoparticle consisting of magnetite." [] is_a: CHEBI:46726 ! magnetite is_a: CHEBI:50822 ! iron oxide nanoparticle [Term] id: CHEBI:50824 name: hematite nanoparticle synonym: "haematite nanoparticle" RELATED [ChEBI:] is_a: CHEBI:50818 ! hematite is_a: CHEBI:50822 ! iron oxide nanoparticle [Term] id: CHEBI:50825 name: gold nanoparticle def: "A nanoparticle consisting of gold atoms." [] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "AuNP" RELATED [ChEBI:] is_a: CHEBI:33970 ! elemental gold is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:50826 name: silver nanoparticle def: "A nanoparticle consisting of silver atoms." [] synonym: "Ag" RELATED FORMULA [ChEBI:] synonym: "AgNP" RELATED [ChEBI:] is_a: CHEBI:33966 ! elemental silver is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:50827 name: antiparathyroid drug def: "A drug used to treat hyperparathyroidism by reducing the excessive production of parathyroid hormones." [] synonym: "antiparathyroid agent" RELATED [ChEBI:] synonym: "antiparathyroid agents" RELATED [ChEBI:] synonym: "antiparathyroid drugs" RELATED [ChEBI:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:50828 name: silicon dioxide nanoparticle def: "A nanoparticle consisting of silicon dioxide." [] synonym: "O2Si" RELATED FORMULA [ChEBI:] synonym: "silica nanoparticle" RELATED [ChEBI:] is_a: CHEBI:30563 ! silicon dioxide is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:50830 name: fluorinated steroid def: "A steroid which is substituted with one or more fluorine atoms in any position." [] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:50831 name: platinum nanoparticle def: "A nanoparticle consisting of platinum atoms." [] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "Pt NP" RELATED [ChEBI:] is_a: CHEBI:49202 ! elemental platinum is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:50832 name: cadmium sulfide nanoparticle def: "A nanoparticle consisting of cadmium sulfide." [] synonym: "CdS" RELATED FORMULA [ChEBI:] is_a: CHEBI:50833 ! cadmium sulfide is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:50833 name: cadmium sulfide def: "A cadmium molecular entity that has formula CdS." [] synonym: "cadmium sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium sulphide" RELATED [ChEBI:] synonym: "cadmium(2+) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(II) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cadmiumsulfid" RELATED [ChEBI:] synonym: "CdS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cd.S" RELATED InChI [ChEBI:] synonym: "InChIKey=CJOBVZJTOIVNNF-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Kadmiumsulfid" RELATED [ChEBI:] synonym: "S=[Cd]" RELATED SMILES [ChEBI:] xref: Gmelin:13655 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1306-23-6 "CAS Registry Number" is_a: CHEBI:22978 ! cadmium molecular entity [Term] id: CHEBI:50834 name: cadmium selenide def: "A cadmium molecular entity that has formula CdSe." [] synonym: "[Se]=[Cd]" RELATED SMILES [ChEBI:] synonym: "cadmium selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(2+) selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(II) selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "CdSe" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cd.Se" RELATED InChI [ChEBI:] synonym: "InChIKey=AQCDIIAORKRFCD-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Gmelin:13656 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1306-24-7 "CAS Registry Number" is_a: CHEBI:22978 ! cadmium molecular entity [Term] id: CHEBI:50835 name: cadmium selenide nanoparticle synonym: "CdS" RELATED FORMULA [ChEBI:] is_a: CHEBI:50834 ! cadmium selenide is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:50836 name: zinc oxide nanoparticle def: "A nanoparticle consisting of zinc oxide." [] synonym: "ZnO" RELATED FORMULA [ChEBI:] is_a: CHEBI:36560 ! zinc oxide is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:50837 name: estrogen antagonist def: "A compound which inhibits or antagonises the biosynthesis or actions of estrogens." [] synonym: "oestrogen antagonist" RELATED [ChEBI:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:50838 name: drospirenone alt_id: CHEBI:521032 def: "A steroid lactone that has formula C24H30O3." [] synonym: "1,2-Dihydrospirorenone" RELATED [ChemIDplus:] synonym: "3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta,7beta;15beta,16beta-Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]35CCC(=O)O5)[C@]1([H])[C@H]6C[C@H]6C7=CC(=O)CC[C@]27C" RELATED SMILES [ChEBI:] synonym: "C24H30O3" RELATED FORMULA [KEGG DRUG:] synonym: "Dehydrospirorenone" RELATED [ChemIDplus:] synonym: "drospirenona" RELATED INN [ChEBI:] synonym: "drospirenone" RELATED INN [ChEBI:] synonym: "drospirenonum" RELATED INN [ChEBI:] synonym: "InChI=1/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=METQSPRSQINEEU-HXCATZOEBK" RELATED InChIKey [ChEBI:] xref: Beilstein:4765500 "Beilstein Registry Number" xref: ChemIDplus:67392-87-4 "CAS Registry Number" xref: DrugBank:DB01395 "DrugBank" xref: KEGG DRUG:D03917 "KEGG DRUG" xref: Patent:DE2652761 "Patent" xref: Patent:US4129564 "Patent" is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50745 ! progestogen relationship: has_role CHEBI:50844 ! aldosterone antagonist [Term] id: CHEBI:50840 name: dibenzoxazepine is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:50841 name: loxapine alt_id: CHEBI:159519 alt_id: CHEBI:276876 alt_id: CHEBI:50839 alt_id: CHEBI:6548 def: "A dibenzoxazepine that has formula C18H18ClN3O." [] synonym: "2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cloxazepine" RELATED BRAND_NAME [DrugBank:] synonym: "CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XJGVXQDUIWGIRW-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "loxapina" RELATED INN [ChemIDplus:] synonym: "loxapine" RELATED INN [ChemIDplus:] synonym: "Loxapine" EXACT [KEGG COMPOUND:] synonym: "loxapinum" RELATED INN [ChemIDplus:] synonym: "oxilapine" RELATED [ChemIDplus:] xref: Beilstein:626753 "Beilstein Registry Number" xref: ChemIDplus:1977-10-2 "CAS Registry Number" xref: DrugBank:DB00408 "DrugBank" xref: KEGG COMPOUND:1977-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C07104 "KEGG COMPOUND" xref: KEGG DRUG:D02340 "KEGG DRUG" xref: NIST Chemistry WebBook:1977-10-2 "CAS Registry Number" xref: Patent:NL6406089 "Patent" xref: Patent:US3412193 "Patent" xref: Patent:US3546226 "Patent" is_a: CHEBI:50840 ! dibenzoxazepine [Term] id: CHEBI:50842 name: norflurazon def: "A pyridazinone that has formula C12H9ClF3N3O." [] synonym: "4-chloro-5-(methylamino)-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-3(2H)-pyridazinone" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9ClF3N3O" RELATED FORMULA [ChEBI:] synonym: "CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NVGOPFQZYCNLDU-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "SAN 9789" RELATED [ChemIDplus:] synonym: "Solicam" RELATED BRAND_NAME [ChemIDplus:] synonym: "Zorial" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:757115 "Beilstein Registry Number" xref: ChemIDplus:27314-13-2 "CAS Registry Number" xref: NIST Chemistry WebBook:27314-13-2 "CAS Registry Number" xref: Patent:BE712832 "Patent" xref: Patent:US3644355 "Patent" is_a: CHEBI:26414 ! pyridazinone [Term] id: CHEBI:50843 name: antimineralocorticoid def: "A compound which inhibits or antagonizes the biosynthesis or actions of mineralocorticoids, a class of steroid hormones characterised by their similarity to aldosterone and their influence on salt and water balance." [] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:50844 name: aldosterone antagonist is_a: CHEBI:50843 ! antimineralocorticoid [Term] id: CHEBI:50845 name: doxycycline alt_id: CHEBI:138431 alt_id: CHEBI:138634 alt_id: CHEBI:42135 alt_id: CHEBI:4713 alt_id: CHEBI:471546 alt_id: CHEBI:530524 alt_id: CHEBI:606445 alt_id: CHEBI:658305 def: "A tetracycline that has formula C22H24N2O8." [] synonym: "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE" RELATED [PDBeChem:] synonym: "5-hydroxy-alpha-6-deoxytetracycline" RELATED [ChemIDplus:] synonym: "6alpha-deoxy-5-oxytetracycline" RELATED [ChemIDplus:] synonym: "[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "C22H24N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "doxiciclina" RELATED INN [ChemIDplus:] synonym: "Doxycyclin" RELATED [ChEBI:] synonym: "doxycycline" RELATED INN [KEGG DRUG:] synonym: "Doxycycline" EXACT [KEGG COMPOUND:] synonym: "doxycycline (anhydrous)" RELATED [ChemIDplus:] synonym: "doxycyclinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1/f/h23H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBIWCJUYHHGXTC-RFTRKGKODR" RELATED InChIKey [ChEBI:] synonym: "Jenacyclin" RELATED BRAND_NAME [DrugBank:] synonym: "Supracyclin" RELATED BRAND_NAME [DrugBank:] synonym: "Vibramycin" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:3041790 "Beilstein Registry Number" xref: ChemIDplus:564-25-0 "CAS Registry Number" xref: DrugBank:DB00254 "DrugBank" xref: KEGG COMPOUND:564-25-0 "CAS Registry Number" xref: KEGG COMPOUND:C06973 "KEGG COMPOUND" xref: KEGG DRUG:D07876 "KEGG DRUG" xref: Patent:US3019260 "Patent" xref: Patent:US3200149 "Patent" xref: PDBeChem:DXT "PDBeChem" is_a: CHEBI:26895 ! tetracyclines [Term] id: CHEBI:50846 name: immunomodulator is_a: CHEBI:23888 ! drug is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:50847 name: immunological adjuvant is_a: CHEBI:50846 ! immunomodulator [Term] id: CHEBI:50848 name: loteprednol def: "An androstanoid that has formula C21H27ClO5." [] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)OCCl" RELATED SMILES [ChEBI:] synonym: "C21H27ClO5" RELATED FORMULA [ChEBI:] synonym: "chloromethyl 11beta,17alpha-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPZVAYHNBBHPTO-MXRBDKCIBS" RELATED InChIKey [ChEBI:] synonym: "loteprednol" RELATED INN [ChemIDplus:] xref: ChemIDplus:129260-79-3 "CAS Registry Number" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50402 ! androstanoid relationship: has_role CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:50849 name: monoethyl carbonate def: "A carbonate ester that has formula C3H6O3." [] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "carbonic acid monoethyl ester" RELATED [ChEBI:] synonym: "CCOC(O)=O" RELATED SMILES [ChEBI:] synonym: "etabonic acid" RELATED [ChEBI:] synonym: "ethyl carbonate" RELATED [ChEBI:] synonym: "ethyl hydrogen carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQDGTJPVBWZJAZ-JLSKMEETCH" RELATED InChIKey [ChEBI:] xref: Beilstein:1740513 "Beilstein Registry Number" is_a: CHEBI:46722 ! carbonate ester [Term] id: CHEBI:50850 name: etabonate ester synonym: "etabonate ester" EXACT [ChEBI:] synonym: "etabonate esters" RELATED [ChEBI:] is_a: CHEBI:46722 ! carbonate ester [Term] id: CHEBI:50851 name: hydrocortamate def: "A glycinyl ester that has formula C27H41NO6." [] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-Hydroxycorticosterone, 21-(diethylamino)acetate" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COC(=O)CN(CC)CC" RELATED SMILES [ChEBI:] synonym: "C27H41NO6" RELATED FORMULA [ChemIDplus:] synonym: "hidrocortamato" RELATED INN [ChemIDplus:] synonym: "hydrocortamate" RELATED INN [ChemIDplus:] synonym: "hydrocortamatum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWFVLWGEFDIZMJ-FOMYWIRZBF" RELATED InChIKey [ChEBI:] xref: Beilstein:2316706 "Beilstein Registry Number" xref: ChemIDplus:76-47-1 "CAS Registry Number" xref: DrugBank:DB00769 "DrugBank" xref: NIST Chemistry WebBook:76-47-1 "CAS Registry Number" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50852 ! glycinyl ester relationship: has_functional_parent CHEBI:16962 ! cortisone [Term] id: CHEBI:50852 name: glycinyl ester synonym: "glycinate ester" RELATED [ChEBI:] synonym: "glycinate esters" RELATED [ChEBI:] synonym: "glycinyl ester" EXACT [ChEBI:] synonym: "glycinyl esters" RELATED [ChEBI:] is_a: CHEBI:46874 ! alpha-amino acid ester [Term] id: CHEBI:50853 name: quantum dot def: "A nanometre sized semiconducting particle, whose excitons (electron-hole pairs) are confined in three spatial dimensions." [] synonym: "point quantique" RELATED [ChEBI:] synonym: "punto cuantico" RELATED [ChEBI:] synonym: "QD" RELATED [ChEBI:] synonym: "Quantenpunkt" RELATED [ChEBI:] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:50854 name: hydrocortamate hydrochloride def: "A hydrochloride that has formula C27H41NO6.ClH." [] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COC(=O)CN(CC)CC" RELATED SMILES [ChEBI:] synonym: "C27H41NO6.ClH" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1/fC27H41NO6.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKQNAIYKSALPKV-PAICZPQSDT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:125-03-1 "CAS Registry Number" xref: DrugBank:DB00769 "DrugBank" is_a: CHEBI:36807 ! hydrochloride relationship: has_functional_parent CHEBI:50851 ! hydrocortamate [Term] id: CHEBI:50855 name: antiatherogenic agent is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:50856 name: 2-furoate ester is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30845 ! 2-furoic acid [Term] id: CHEBI:50857 name: anti-allergic drug def: "A drug used to treat allergic reactions." [] synonym: "anti-allergic agent" RELATED [ChEBI:] synonym: "anti-allergic agents" RELATED [ChEBI:] synonym: "anti-allergic drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50858 name: corticosteroid def: "A natural or synthetic analogue of the hormones secreted by the adrenal gland." [] synonym: "corticoides" RELATED [ChEBI:] synonym: "corticosteroides" RELATED [ChEBI:] synonym: "corticosteroids" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:50859 name: bexarotene alt_id: CHEBI:219498 def: "A retinoid that has formula C24H28O2." [] synonym: "4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bexarotene" RELATED INN [ChEBI:] synonym: "bexaroteno" RELATED INN [ChEBI:] synonym: "bexarotenum" RELATED INN [ChEBI:] synonym: "C24H28O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=NAVMQTYZDKMPEU-LNNLXFCOCR" RELATED InChIKey [ChEBI:] synonym: "p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid" RELATED [ChemIDplus:] xref: ChemIDplus:153559-49-0 "CAS Registry Number" xref: DrugBank:DB00307 "DrugBank" xref: KEGG DRUG:D03106 "KEGG DRUG" xref: Patent:US5466861 "Patent" xref: Patent:WO9321146 "Patent" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:26537 ! retinoid relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:5086 name: flavoprotein def: "A flavin tightly bound or covalently attached to a protein chain, commonly through the 8-methyl carbon atom." [] synonym: "flavoprotein" EXACT [UniProt:] synonym: "Flavoprotein" EXACT [KEGG COMPOUND:] synonym: "flavoproteins" EXACT IUPAC_NAME [IUPAC:] xref: COMe:PRX000269 "COMe" xref: KEGG COMPOUND:C06411 "KEGG COMPOUND" is_a: CHEBI:36072 ! organic prosthetic-group protein relationship: has_part CHEBI:30527 ! flavin [Term] id: CHEBI:50860 name: organic molecular entity alt_id: CHEBI:25700 alt_id: CHEBI:33244 def: "A molecular entity that contains carbon." [] synonym: "organic compounds" RELATED [ChEBI:] synonym: "organic entity" RELATED [ChEBI:] synonym: "organic molecular entities" RELATED [ChEBI:] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:27594 ! carbon atom [Term] id: CHEBI:50861 name: treprostinil def: "A carboxylic acid that has formula C23H34O5." [] synonym: "({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc3cccc(OCC(O)=O)c3C2" RELATED SMILES [ChEBI:] synonym: "C23H34O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAJMKGZZBBTTOY-POLCPUMMDX" RELATED InChIKey [ChEBI:] synonym: "treprostinil" RELATED INN [ChEBI:] synonym: "treprostinilo" RELATED INN [ChEBI:] synonym: "treprostinilum" RELATED INN [ChEBI:] xref: ChemIDplus:81846-19-7 "CAS Registry Number" xref: DrugBank:DB00374 "DrugBank" xref: KEGG DRUG:D06213 "KEGG DRUG" is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:33575 ! carboxylic acid relationship: has_role CHEBI:35554 ! cardiovascular drug relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:50862 name: azinomycin B def: "A naphthalene that has formula C31H33N3O11." [] synonym: "(1S)-2-{[(1E)-1-[(3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hex-2-ylidene]-2-{[(1Z)-1-(hydroxymethylidene)-2-oxopropyl]amino}-2-oxoethyl]amino}-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl 3-methoxy-5-methylnaphthalene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[N@@H]1C(\\[C@@H](OC(C)=O)[C@@H]2O)=C(\\NC(=O)[C@@H](OC(=O)c3cc(OC)cc4c(C)cccc34)[C@]5(C)CO5)C(=O)N\\C(=C/O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C31H33N3O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34-/m0/s1/f/h32-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIKVYJOCQXXRSJ-CKKAGOBJDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:9537192 "Beilstein Registry Number" is_a: CHEBI:25477 ! naphthalenes [Term] id: CHEBI:50863 name: treprostinil sodium def: "An organic sodium salt that has formula C23H33NaO5." [] synonym: "[Na+].[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc3cccc(OCC([O-])=O)c3C2" RELATED SMILES [ChEBI:] synonym: "C23H33NaO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1/fC23H33O5.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=IQKAWAUTOKVMLE-OQCIEZGQDE" RELATED InChIKey [ChEBI:] synonym: "Remodulin" RELATED BRAND_NAME [DrugBank:] synonym: "sodium ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:289480-64-4 "CAS Registry Number" xref: DrugBank:DB00374 "DrugBank" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:50861 ! treprostinil [Term] id: CHEBI:50864 name: insulin-sensitizing drug def: "An agent which overcomes insulin resistance by activation of the peroxisome proliferator activated receptor gamma (PPAR-gamma)." [] synonym: "glitazonas" RELATED [ChEBI:] synonym: "glitazone drug" RELATED [ChEBI:] synonym: "glitazones" RELATED [ChEBI:] synonym: "insulin sensitizers" RELATED [ChEBI:] synonym: "thiazolidinediones" RELATED [ChEBI:] synonym: "tiazolidinedionas" RELATED [ChEBI:] is_a: CHEBI:35526 ! hypoglycemic drug [Term] id: CHEBI:50865 name: cortisol 17-valerate def: "A valerate ester that has formula C26H38O6." [] synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(OC(=O)CCCC)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C26H38O6" RELATED FORMULA [ChemIDplus:] synonym: "Hydrocortisone 17-valerate" RELATED [ChemIDplus:] synonym: "Hydrocortisone valerate" RELATED [ChemIDplus:] synonym: "InChI=1/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZCHYNWYXKICIO-FZNHGJLXBW" RELATED InChIKey [ChEBI:] xref: Beilstein:5165087 "Beilstein Registry Number" xref: ChemIDplus:57524-89-7 "CAS Registry Number" xref: DrugBank:DB00741 "DrugBank" is_a: CHEBI:23396 ! cortisol ester is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:50871 ! valerate ester [Term] id: CHEBI:50866 name: 3H-1,2-dithiole-3-thione alt_id: CHEBI:400818 def: "A 1,2-dithiole that has formula C3H2S3." [] synonym: "1,2-dithiol-3-thione" RELATED [ChemIDplus:] synonym: "1,2-dithiole-3-thione" RELATED [ChemIDplus:] synonym: "3H-1,2-dithiole-3-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H2S3/c4-3-1-2-5-6-3/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZENMJMJWQSSNJ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "S=C1SSC=C1" RELATED SMILES [ChEBI:] xref: Beilstein:106380 "Beilstein Registry Number" xref: ChemIDplus:534-25-8 "CAS Registry Number" xref: NIST Chemistry WebBook:534-25-8 "CAS Registry Number" is_a: CHEBI:48859 ! 1,2-dithiole [Term] id: CHEBI:50867 name: ciprofibrate def: "A ring assembly that has formula C13H14Cl2O3." [] synonym: "2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14Cl2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "ciprofibrate" RELATED INN [KEGG DRUG:] synonym: "ciprofibrato" RELATED INN [ChemIDplus:] synonym: "ciprofibratum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPSRODZRAIWAKH-WYUMXYHSCN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1984981 "Beilstein Registry Number" xref: ChemIDplus:52214-84-3 "CAS Registry Number" xref: KEGG DRUG:D03521 "KEGG DRUG" xref: Patent:DE2343606 "Patent" xref: Patent:US3948973 "Patent" is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:50868 name: penicillamine alt_id: CHEBI:111973 def: "An alpha-amino acid that has formula C5H11NO2S." [] synonym: "(+-)-penicillamine" RELATED [ChemIDplus:] synonym: "2-amino-3-mercapto-3-methylbutyric acid" RELATED [ChemIDplus:] synonym: "2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethylcysteine" RELATED [ChemIDplus:] synonym: "3-sulfanylvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-mercaptovaline" RELATED [ChemIDplus:] synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(S)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D,L-penicillamine" RELATED [ChemIDplus:] synonym: "DL-3-mercaptovaline" RELATED [ChemIDplus:] synonym: "DL-beta-mercaptovaline" RELATED [ChemIDplus:] synonym: "InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VVNCNSJFMMFHPL-QDQILVOLCP" RELATED InChIKey [ChEBI:] xref: Beilstein:1722376 "Beilstein Registry Number" xref: ChemIDplus:52-66-4 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:50869 name: L-penicillamine alt_id: CHEBI:449026 def: "The L-enantiomer of penicillamine." [] synonym: "(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-mercapto-L-valine" RELATED [ChemIDplus:] synonym: "3-sulfanyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(S)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VVNCNSJFMMFHPL-ZKQKRMTKDJ" RELATED InChIKey [ChEBI:] synonym: "L-(+)-beta-mercaptovaline" RELATED [ChemIDplus:] synonym: "L-Pen" RELATED [ChEBI:] synonym: "penicillamine L-form" RELATED [ChemIDplus:] xref: ChemIDplus:1113-41-3 "CAS Registry Number" xref: ChemIDplus:1722374 "Beilstein Registry Number" xref: CiteXplore:2415613 "PubMed citation" is_a: CHEBI:50868 ! penicillamine relationship: is_enantiomer_of CHEBI:7959 ! D-penicillamine [Term] id: CHEBI:50871 name: valerate ester synonym: "pentanoate ester" RELATED [ChEBI:] synonym: "pentanoate esters" RELATED [ChEBI:] synonym: "valerate ester" EXACT [ChEBI:] synonym: "valerate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:50872 name: boron nitride nanotube def: "A nanotube consisting of boron nitride." [] synonym: "BN" RELATED FORMULA [ChEBI:] synonym: "BN nanotube" RELATED [ChEBI:] synonym: "BNNT" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube is_a: CHEBI:50883 ! boron nitride [Term] id: CHEBI:50873 name: titanium dioxide nanotube def: "A nanotube consisting of titanium dioxide." [] synonym: "O2Ti" RELATED FORMULA [ChEBI:] synonym: "TiO2 nanotube" RELATED [ChEBI:] synonym: "titania nanotube" RELATED [ChEBI:] is_a: CHEBI:32234 ! titanium dioxide is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50874 name: zinc oxide nanotube def: "A nanotube consisting of zinc oxide." [] synonym: "OZn" RELATED FORMULA [ChEBI:] synonym: "ZnO nanotube" RELATED [ChEBI:] is_a: CHEBI:36560 ! zinc oxide is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50875 name: molybdenum disulfide nanotube def: "A nanotube consisting of molybdenum disulfide." [] synonym: "MoS2" RELATED FORMULA [ChEBI:] synonym: "MoS2 nanotube" RELATED [ChEBI:] is_a: CHEBI:30704 ! molybdenum disulfide is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50876 name: silicon nanotube def: "A nanotube consisting of silicon atoms." [] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "Si nanotube" RELATED [ChEBI:] is_a: CHEBI:37763 ! elemental silicon is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50877 name: tungsten disulfide nanotube def: "A nanotube consisting of tungsten disulfide." [] synonym: "S2W" RELATED FORMULA [ChEBI:] synonym: "WS2 nanotube" RELATED [ChEBI:] is_a: CHEBI:30521 ! tungsten disulfide is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50878 name: aluminium nitride nanotube def: "A nanotube consisting of aluminium nitride." [] synonym: "AlN" RELATED FORMULA [ChEBI:] synonym: "AlN nanotube" RELATED [ChEBI:] synonym: "aluminum nitride nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube is_a: CHEBI:50884 ! aluminium nitride [Term] id: CHEBI:50879 name: tin disulfide nanotube def: "A nanotube consisting of tin disulfide." [] synonym: "S2Sn" RELATED FORMULA [ChEBI:] synonym: "SnS2 nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube is_a: CHEBI:50886 ! tin disulfide [Term] id: CHEBI:50880 name: titanate nanotube def: "A nanotube primarily composed of H2TinO2n+1 where the H atoms can be substituted by metal atoms." [] is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50881 name: helical rosette nanotube def: "Organic nanotubes which self-assemble from macrocycles." [] synonym: "helical rosette nanotubes" RELATED [ChEBI:] synonym: "HRN" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:50882 name: nitride synonym: "nitrides" RELATED [ChEBI:] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:50883 name: boron nitride def: "A nitride that has formula BN." [] synonym: "[BN]" RELATED [MolBase:] synonym: "B#N" RELATED SMILES [ChEBI:] synonym: "BN" RELATED FORMULA [ChEBI:] synonym: "Bornitrid" RELATED [ChEBI:] synonym: "boron nitride" EXACT IUPAC_NAME [IUPAC:] synonym: "Elbor" RELATED [ChemIDplus:] synonym: "InChI=1/BN/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZNSFCLAULLKQX-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "nitrure de bore" RELATED [ChEBI:] synonym: "nitruro de boro" RELATED [ChEBI:] xref: ChemIDplus:10043-11-5 "CAS Registry Number" xref: Gmelin:216 "Gmelin Registry Number" xref: MolBase:1645 "MolBase" xref: NIST Chemistry WebBook:10043-11-5 "CAS Registry Number" is_a: CHEBI:50882 ! nitride [Term] id: CHEBI:50884 name: aluminium nitride def: "A nitride that has formula AlN." [] synonym: "AlN" RELATED FORMULA [ChEBI:] synonym: "aluminum nitride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Al.N" RELATED InChI [ChEBI:] synonym: "InChIKey=PIGFYZPCRLYGLF-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "N#[Al]" RELATED SMILES [ChEBI:] xref: ChemIDplus:24304-00-5 "CAS Registry Number" xref: Gmelin:13611 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24304-00-5 "CAS Registry Number" is_a: CHEBI:50882 ! nitride [Term] id: CHEBI:50885 name: fludrocortisone alt_id: CHEBI:46556 alt_id: CHEBI:5101 def: "A mineralocorticoid that has formula C21H29FO5." [] synonym: "9-fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9ALPHA-FLUOROCORTISOL" RELATED [PDBeChem:] synonym: "[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)CC[C@]34C" RELATED SMILES [ChEBI:] synonym: "C21H29FO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "fludrocortisona" RELATED INN [ChemIDplus:] synonym: "fludrocortisone" RELATED INN [ChemIDplus:] synonym: "Fludrocortisone" EXACT [KEGG COMPOUND:] synonym: "fludrocortisonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AAXVEMMRQDVLJB-BULBTXNYBK" RELATED InChIKey [ChEBI:] xref: Beilstein:3014278 "Beilstein Registry Number" xref: ChemIDplus:127-31-1 "CAS Registry Number" xref: DrugBank:DB00687 "DrugBank" xref: KEGG COMPOUND:127-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C07004 "KEGG COMPOUND" xref: LIPID MAPS:LMST02030103 "LIPID MAPS instance" xref: Patent:GB792224 "Patent" xref: Patent:US2852511 "Patent" xref: PDBeChem:ZK5 "PDBeChem" is_a: CHEBI:25354 ! mineralocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:50886 name: tin disulfide def: "A sulfide salt that has formula S2Sn." [] synonym: "InChI=1/2S.Sn" RELATED InChI [ChEBI:] synonym: "InChIKey=ALRFTTOJSPMYSY-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "S2Sn" RELATED FORMULA [ChEBI:] synonym: "S=[Sn]=S" RELATED SMILES [ChEBI:] synonym: "stannic sulfide" RELATED [ChemIDplus:] synonym: "tin disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "tin disulphide" RELATED [ChemIDplus:] synonym: "tin(4+) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(IV) sulfide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1315-01-1 "CAS Registry Number" xref: Gmelin:9381 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1315-01-1 "CAS Registry Number" is_a: CHEBI:46718 ! sulfide salt [Term] id: CHEBI:50887 name: haloarene def: "A compound derived from an arene by replacing a hydrogen atom with a halogen atom." [] synonym: "aryl halide" RELATED [ChEBI:] synonym: "aryl halides" RELATED [ChEBI:] synonym: "haloarenes" RELATED [ChEBI:] is_a: CHEBI:24472 ! halohydrocarbon [Term] id: CHEBI:50888 name: fluoroarene def: "A compound derived from an arene by replacing a hydrogen atom with a fluorine atom." [] synonym: "aryl fluoride" RELATED [ChEBI:] synonym: "aryl fluorides" RELATED [ChEBI:] synonym: "fluoroarenes" RELATED [ChEBI:] is_a: CHEBI:50887 ! haloarene [Term] id: CHEBI:50891 name: iodoarene def: "A compound derived from an arene by replacing a hydrogen atom with a iodine atom." [] synonym: "aryl iodide" RELATED [ChEBI:] synonym: "aryl iodides" RELATED [ChEBI:] synonym: "iodoarenes" RELATED [ChEBI:] is_a: CHEBI:50887 ! haloarene [Term] id: CHEBI:50892 name: iodohydrocarbon def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with an iodine atom." [] synonym: "iodohydrocarbons" RELATED [ChEBI:] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:37142 ! organoiodine compound [Term] id: CHEBI:50893 name: azaarene synonym: "azaarenes" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:50894 name: betamethasone acibutate def: "A steroid ester that has formula C28H37FO7." [] synonym: "21-acetoxy-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl 2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate 17-isobutyrate" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H](C)[C@]4(OC(=O)C(C)C)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "acibutate de betamethasone" RELATED INN [ChEBI:] synonym: "acibutato de betametasona" RELATED INN [ChEBI:] synonym: "betamethasone acibutate" RELATED INN [ChEBI:] synonym: "betamethasoni acibutas" RELATED INN [ChEBI:] synonym: "C28H37FO7" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KGNVBESWWSSQAN-QEVRMTOFBC" RELATED InChIKey [ChEBI:] xref: Beilstein:2493686 "Beilstein Registry Number" xref: ChemIDplus:5534-05-4 "CAS Registry Number" xref: DrugBank:DB00443 "DrugBank" is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:3077 ! betamethasone [Term] id: CHEBI:50896 name: azabicycloalkene synonym: "azabicycloalkenes" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:50897 name: cefalotin(1-) def: "A carboxylic acid anion that has formula C16H15N2O6S2." [] synonym: "[H][C@@]2(NC(=O)Cc1cccs1)C(=O)N3C(C([O-])=O)=C(COC(C)=O)CS[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "C16H15N2O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1/fC16H15N2O6S2/h17H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIURVHNZVLADCM-KCUJGSRIDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4165215 "Beilstein Registry Number" is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:124991 ! cefalotin [Term] id: CHEBI:50898 name: enanthate ester synonym: "enanthate ester" EXACT [ChEBI:] synonym: "enanthate esters" RELATED [ChEBI:] synonym: "heptanoate ester" RELATED [ChEBI:] synonym: "heptanoate esters" RELATED [ChEBI:] is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:45571 ! heptanoic acid [Term] id: CHEBI:508986 name: 2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide alt_id: CHEBI:47178 is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:508987 name: (1E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}prop-1-ene-1-sulfonamide alt_id: CHEBI:47161 is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:50899 name: 3-cyclopentylpropionic acid def: "A monocarboxylic acid that has formula C8H14O2." [] synonym: "3-cyclopentylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "Cyclopentanepropanoic acid" RELATED [ChemIDplus:] synonym: "Cyclopentanepropionic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRPLANDPDWYOMZ-BGGKNDAXCG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC1CCCC1" RELATED SMILES [ChEBI:] xref: Beilstein:1929215 "Beilstein Registry Number" xref: ChemIDplus:140-77-2 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:50900 name: dexonorgestrel def: "A 17alpha-hydroxy steroid that has formula C21H28O2." [] synonym: "(+)-Norgestrel" RELATED [ChemIDplus:] synonym: "(8alpha,9beta,10alpha,13alpha,14beta)-17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(=O)C=C1CC[C@@]3([H])[C@@]2([H])CC[C@]4(CC)[C@]3([H])CC[C@]4(O)C#C" RELATED SMILES [ChEBI:] synonym: "C21H28O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWYNJERNGUHSAO-XHCJJCCMBD" RELATED InChIKey [ChEBI:] synonym: "L-Norgestrel" RELATED [ChemIDplus:] xref: ChemIDplus:797-64-8 "CAS Registry Number" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid relationship: has_functional_parent CHEBI:7630 ! norgestrel relationship: is_enantiomer_of CHEBI:6443 ! levonorgestrel [Term] id: CHEBI:50901 name: LD-norgestrel is_a: CHEBI:36838 ! 17-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid [Term] id: CHEBI:50902 name: genotoxin def: "A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumor, but DNA damage does not lead inevitably to the creation of cancerous cells." [] synonym: "genotoxic agent" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50903 name: carcinogenic agent def: "A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities." [] synonym: "agente carcinogeno" RELATED [ChEBI:] synonym: "cancerigene" RELATED [ChEBI:] synonym: "cancerogene" RELATED [ChEBI:] synonym: "carcinogen" RELATED [ChEBI:] synonym: "carcinogene" RELATED [ChEBI:] synonym: "carcinogeno" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50904 name: allergenic agent def: "A role played by a chemical compound in the onset of allergic reaction and interacting with molecular pathways involved in allergy." [] synonym: "alergeno" RELATED [ChEBI:] synonym: "allergen" RELATED [ChEBI:] synonym: "allergene" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50905 name: teratogenic agent def: "A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect." [] synonym: "agent teratogene" RELATED [ChEBI:] synonym: "teratogen" RELATED [ChEBI:] synonym: "teratogeno" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50906 name: role def: "A role is particular behaviour which a material entity may exhibit." [] [Term] id: CHEBI:50907 name: deaminating agent def: "A deaminating agent is a role played by a chemical agent which exhibits the capability of causing the loss of an amine functional group on another molecular entity (e.g. DNA or protein)." [] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:50908 name: hepatotoxic agent def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals." [] synonym: "agente hepatotoxico" RELATED [ChEBI:] synonym: "hepatotoxicant" RELATED [ChEBI:] synonym: "hepatoxic agent" RELATED [ChEBI:] synonym: "hepatoxicant" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:509082 name: 5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide alt_id: CHEBI:47127 is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48865 ! thiadiazolidine relationship: has_functional_parent CHEBI:29368 ! sulfamide [Term] id: CHEBI:50909 name: nephrotoxic agent def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the kidney in animals." [] synonym: "agente nefrotoxico" RELATED [ChEBI:] synonym: "nephrotoxicant" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50910 name: neurotoxic agent def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the nervous system and nerve cells." [] synonym: "agente neurotoxico" RELATED [ChEBI:] synonym: "neurotoxicant" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50911 name: neurotoxin is_a: CHEBI:27026 ! toxin [Term] id: CHEBI:50912 name: cardiotoxic agent def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the heart and cardiomyocytes." [] synonym: "cardiotoxicant" RELATED [ChEBI:] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50913 name: fixative def: "A role played by a chemical compound or a mixture of chemical exhibiting itselef through the ability to cause tissue or entities derived from organism to become fixated to a surface or substratum." [] synonym: "fixating agent" RELATED [ChEBI:] synonym: "fixating agents" RELATED [ChEBI:] synonym: "fixation agent" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:50914 name: phosphatidylinositol-3-OH kinase inhibitor def: "An inhibitor of phosphatidylinositol-3-OH kinases, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol." [] synonym: "1-phosphatidylinositol 3-kinase inhibitor" RELATED [ChEBI:] synonym: "phosphoinositide 3-kinase inhibitor" RELATED [ChEBI:] synonym: "PI(3)K inhibitor" RELATED [ChEBI:] synonym: "PI-3 kinase inhibitor" RELATED [ChEBI:] is_a: CHEBI:50916 ! lipid kinase inhibitor [Term] id: CHEBI:509147 name: \{[5-(3-\{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy}acetic acid alt_id: CHEBI:47182 is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35689 ! tetrazoles is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:48588 ! aminopiperidine relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:50915 name: PP121 def: "A pyrrolopyridine that has formula C17H17N7." [] synonym: "1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NVRXTLZYXZNATH-VNHAUOCNCR" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(nc(-c3cnc4[nH]ccc4c3)c12)C5CCCC5" RELATED SMILES [ChEBI:] is_a: CHEBI:38669 ! pyrazolopyrimidine is_a: CHEBI:46771 ! pyrrolopyridine relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor relationship: has_role CHEBI:50914 ! phosphatidylinositol-3-OH kinase inhibitor [Term] id: CHEBI:50916 name: lipid kinase inhibitor def: "An agent that inhibits lipid kinases." [] synonym: "lipid kinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:50917 name: oxa-steroid def: "A steroid where in the carbon skeleton a carbon atom is replaced by oxygen." [] synonym: "oxa-steroids" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:50918 name: pyrroloquinoline synonym: "pyrroloquinoline" EXACT [ChEBI:] synonym: "pyrroloquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:50919 name: antiemetic def: "A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centers (the vomiting center and the chemoreceptive trigger zone) or affect the peripheral receptors." [] synonym: "antiemetico" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50920 name: 2D-2,3,5/4,6-pentahydroxycyclohexanone def: "A pentahydroxycyclohexanone that has formula C6H10O6." [] synonym: "(2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VYEGBDHSGHXOGT-QFYCRYKCBB" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:2692511 "Beilstein Registry Number" is_a: CHEBI:25881 ! pentahydroxycyclohexanone relationship: has_functional_parent CHEBI:27372 ! 1D-chiro-inositol [Term] id: CHEBI:50921 name: fumarate salt def: "An organic salt derived from fumaric acid." [] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:50922 name: eletriptan alt_id: CHEBI:521034 def: "A sulfone that has formula C22H26N2O2S." [] synonym: "3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-5-[2-(phenylsulfonyl)ethyl]-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N2O2S" RELATED FORMULA [KEGG DRUG:] synonym: "CN1CCC[C@@H]1Cc2c[nH]c3ccc(CCS(=O)(=O)c4ccccc4)cc23" RELATED SMILES [ChEBI:] synonym: "eletriptan" RELATED INN [ChEBI:] synonym: "eletriptanum" RELATED INN [ChEBI:] synonym: "InChI=1/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWVXXGRKLHYWKM-LJQANCHMBD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143322-58-1 "CAS Registry Number" xref: DrugBank:DB00216 "DrugBank" xref: KEGG DRUG:D07887 "KEGG DRUG" xref: Patent:US5545644 "Patent" xref: Patent:WO9206973 "Patent" is_a: CHEBI:24828 ! indoles is_a: CHEBI:35850 ! sulfone is_a: CHEBI:46775 ! N-alkylpyrrolidine relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:50923 name: 5-deoxy-D-glucuronic acid def: "A glucuronic acid that has formula C6H10O6." [] synonym: "5-Deoxy glucuronic acid" RELATED [KEGG COMPOUND:] synonym: "5-deoxy-D-xylo-hexuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4+,6+/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPITTXOWHLWIEK-BCDUKREYDM" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CC(O)=O)[C@H](O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C16737 "KEGG COMPOUND" is_a: CHEBI:33886 ! glucuronic acids relationship: has_functional_parent CHEBI:4178 ! D-glucuronic acid [Term] id: CHEBI:50924 name: sorafenib alt_id: CHEBI:376734 def: "A pyridinecarboxamide that has formula C21H16ClF3N4O3." [] synonym: "4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide" RELATED [ChemIDplus:] synonym: "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H16ClF3N4O3" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/f/h26,28-29H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLDQJTXFUGDVEO-MMZSQZHBCZ" RELATED InChIKey [ChEBI:] synonym: "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea" RELATED [ChemIDplus:] synonym: "sorafenib" RELATED INN [ChEBI:] synonym: "sorafenibum" RELATED [ChEBI:] xref: ChemIDplus:284461-73-0 "CAS Registry Number" xref: DrugBank:DB00398 "DrugBank" is_a: CHEBI:25529 ! pyridinecarboxamide relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor relationship: has_role CHEBI:48422 ! angiogenesis inhibitor relationship: has_role CHEBI:50925 ! serine/threonine kinase inhibitor [Term] id: CHEBI:50925 name: serine/threonine kinase inhibitor is_a: CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:50926 name: angiogenesis modulating agent def: "An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents." [] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50927 name: angiogenesis inducing agent def: "An agent that induces or stimulates the physiologic angiogenesis process." [] is_a: CHEBI:50926 ! angiogenesis modulating agent [Term] id: CHEBI:50928 name: sorafenib tosylate def: "An arenesulfonate that has formula C21H16ClF3N4O3.C7H8O3S." [] synonym: "-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N2-methylpyridine-2-carboxamide mono (4-methylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)urea mono(4-methylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].Cc1ccc(cc1)S([O-])(=O)=O.CNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(c4)C(F)(F)F)cc3)ccn2" RELATED SMILES [ChEBI:] synonym: "C21H16ClF3N4O3.C7H8O3S" RELATED FORMULA [KEGG DRUG:] synonym: "C28H24ClF3N4O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)/fC21H16ClF3N4O3.C7H7O3S.H/h26,28-29H;;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVDHYUQIDRJSTI-BNNXTGCDCG" RELATED InChIKey [ChEBI:] synonym: "Nexavar" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:475207-59-1 "CAS Registry Number" xref: DrugBank:DB00398 "DrugBank" is_a: CHEBI:22713 ! arenesulfonate relationship: has_part CHEBI:50924 ! sorafenib [Term] id: CHEBI:50929 name: aziridinium def: "An aziridinium ion that has formula C2H6N." [] synonym: "aziridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "aziridinium ion" RELATED [ChEBI:] synonym: "C1C[NH2+]1" RELATED SMILES [ChEBI:] synonym: "C2H6N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H5N/c1-2-3-1/h3H,1-2H2/p+1/fC2H6N/h3H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NOWKCMXCCJGMRR-HQYRAOGDCZ" RELATED InChIKey [ChEBI:] xref: Gmelin:322803 "Gmelin Registry Number" is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:50946 ! aziridinium ion relationship: is_conjugate_acid_of CHEBI:30969 ! aziridine [Term] id: CHEBI:50930 name: thioxanthenes def: "Thioxanthene and its substitution derivatives." [] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:50931 name: (Z)-chlorprothixene alt_id: CHEBI:180209 def: "An organochlorine compound that has formula C18H18ClNS." [] synonym: "(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene" RELATED [ChemIDplus:] synonym: "[H]\\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "C18H18ClNS" RELATED FORMULA [ChemIDplus:] synonym: "Chlorprothixene" RELATED [ChemIDplus:] synonym: "Chlorprothixenum" RELATED INN [ChEBI:] synonym: "cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene" RELATED [ChemIDplus:] synonym: "Clorprotixeno" RELATED INN [ChEBI:] synonym: "InChI=1/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=WSPOMRSOLSGNFJ-AUWJEWJLBL" RELATED InChIKey [ChEBI:] xref: Beilstein:9208755 "Beilstein Registry Number" xref: ChemIDplus:113-59-7 "CAS Registry Number" xref: DrugBank:DB01239 "DrugBank" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:3651 ! chlorprothixene relationship: is_enantiomer_of CHEBI:50932 ! (E)-chlorprothixene [Term] id: CHEBI:509318 name: N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine alt_id: CHEBI:47175 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48587 ! piperidinylimidazole [Term] id: CHEBI:50932 name: (E)-chlorprothixene alt_id: CHEBI:247632 def: "An organochlorine compound that has formula C18H18ClNS." [] synonym: "(3E)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18ClNS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1/c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVBI" RELATED InChIKey [ChEBI:] xref: Beilstein:265722 "Beilstein Registry Number" xref: DrugBank:DB01239 "DrugBank" is_a: CHEBI:36683 ! organochlorine compound relationship: is_enantiomer_of CHEBI:50931 ! (Z)-chlorprothixene [Term] id: CHEBI:50933 name: phytosphinganine synonym: "C19H38NO4R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "phytosphinganines" RELATED [ChEBI:] is_a: CHEBI:35785 ! sphingoid [Term] id: CHEBI:50934 name: Delta(8)-phytosphingenine synonym: "C19H36NO4R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "Delta(8)-phytosphingenines" RELATED [ChEBI:] synonym: "DELTA8-phytosphingenine" RELATED [ChEBI:] synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35785 ! sphingoid [Term] id: CHEBI:50935 name: tetraorganoborate salt def: "Compounds with the general structure R4B(-)M(+), where R are organyl groups and M(+) is a metal cation." [] synonym: "boronate salts" RELATED [ChEBI:] synonym: "boronates" RELATED [ChEBI:] is_a: CHEBI:50976 ! tetraorganoborate compound [Term] id: CHEBI:50936 name: alkynylborate salt def: "A salt R4B(-)M(+) where at least one of the R groups is an alkynyl group." [] synonym: "alkynyl boronate salts" RELATED [ChEBI:] synonym: "alkynyl boronates" RELATED [ChEBI:] is_a: CHEBI:50935 ! tetraorganoborate salt [Term] id: CHEBI:50937 name: potassium tetraethynylborate def: "An alkynylborate salt that has formula C8H4BK." [] synonym: "[K+].C#C[B-](C#C)(C#C)C#C" RELATED SMILES [ChEBI:] synonym: "C8H4BK" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H4B.K/c1-5-9(6-2,7-3)8-4;/h1-4H;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PESUPMNSZGLKJA-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "potassium tetraethynylborate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4005275 "Beilstein Registry Number" xref: Gmelin:574280 "Gmelin Registry Number" is_a: CHEBI:50936 ! alkynylborate salt relationship: has_part CHEBI:50939 ! tetraethynylborate [Term] id: CHEBI:50938 name: alkynylborate ion def: "A compound R4B(-) where at least one of the R groups is an alkynyl group." [] synonym: "alkynyl boronate ion" RELATED [ChEBI:] synonym: "alkynyl boronates" RELATED [ChEBI:] is_a: CHEBI:50977 ! tetraorganoborate ion [Term] id: CHEBI:50939 name: tetraethynylborate def: "An alkynylborate ion that has formula C8H4B." [] synonym: "C#C[B-](C#C)(C#C)C#C" RELATED SMILES [ChEBI:] synonym: "C8H4B" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H4B/c1-5-9(6-2,7-3)8-4/h1-4H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHDUQIUZQMNJAK-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "tetraethynylborate(1-)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4126488 "Beilstein Registry Number" xref: Gmelin:559831 "Gmelin Registry Number" is_a: CHEBI:50938 ! alkynylborate ion [Term] id: CHEBI:50940 name: tetracyclic antidepressant def: "An antidepressant whose molecular structure consists of four ring-like structures in a T-shape." [] synonym: "antidepresivo tetraciclico" RELATED [ChEBI:] synonym: "antidepresivos tetraciclicos" RELATED [ChEBI:] synonym: "piperazinoazepine antidepressant" RELATED [ChEBI:] synonym: "tetracyclic antidepressants" RELATED [ChEBI:] is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:50941 name: azaphilone def: "Any member of a family of natural products which contains a 6H-isochromene-6,8(7H)-dione or an isoquinoline-6,8(2H,7H)-dione skeleton." [] synonym: "azaphilone natural products" RELATED [ChEBI:] synonym: "azaphilones" RELATED [ChEBI:] is_a: CHEBI:50942 ! heterocyclic natural product [Term] id: CHEBI:50942 name: heterocyclic natural product synonym: "heterocyclic natural products" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33243 ! natural product [Term] id: CHEBI:50943 name: mitorubrin def: "An azaphilone that has formula C21H18O7." [] synonym: "7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18O7" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLULUXWJVBHEMS-SNAWJCMRBR" RELATED InChIKey [ChEBI:] xref: Beilstein:1299673 "Beilstein Registry Number" is_a: CHEBI:50941 ! azaphilone [Term] id: CHEBI:50944 name: (+)-mitorubrin def: "A mitorubrin that has formula C21H18O7." [] synonym: "(7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18O7" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLULUXWJVBHEMS-FNEOHHHZBC" RELATED InChIKey [ChEBI:] xref: Beilstein:7948089 "Beilstein Registry Number" is_a: CHEBI:50943 ! mitorubrin relationship: is_enantiomer_of CHEBI:50945 ! (-)-mitorubrin [Term] id: CHEBI:50945 name: (-)-mitorubrin def: "A mitorubrin that has formula C21H18O7." [] synonym: "(7R)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18O7" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLULUXWJVBHEMS-KTBYTZPXBU" RELATED InChIKey [ChEBI:] xref: Beilstein:8447891 "Beilstein Registry Number" xref: ChemIDplus:3403-71-2 "CAS Registry Number" is_a: CHEBI:50943 ! mitorubrin relationship: is_enantiomer_of CHEBI:50944 ! (+)-mitorubrin [Term] id: CHEBI:50946 name: aziridinium ion def: "Compounds containing an aziridine ring that contains a quaternary nitrogen atom." [] synonym: "aziridinium ions" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:50947 name: 1,1-dimethylaziridinium def: "An aziridinium ion that has formula C4H10N." [] synonym: "1,1-dimethylaziridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10N" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNPYZRNUMNPTAQ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:4124636 "Beilstein Registry Number" is_a: CHEBI:50946 ! aziridinium ion [Term] id: CHEBI:50948 name: (2S,3S)-2-methylcitric acid def: "A 2-methylcitric acid that has formula C7H10O7." [] synonym: "(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-C-carboxy-2,4-dideoxy-4-methyl-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m1/s1/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=YNOXCRMFGMSKIJ-RPOULERVDM" RELATED InChIKey [ChEBI:] xref: Beilstein:2332363 "Beilstein Registry Number" is_a: CHEBI:30835 ! 2-methylcitric acid [Term] id: CHEBI:50949 name: serotonin uptake inhibitor def: "A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent." [] is_a: CHEBI:48278 ! serotonergic drug [Term] id: CHEBI:50950 name: titanocene def: "A member of the titanocenes that has formula C10H10Ti." [] synonym: "[Ti(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)titanium" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)titanium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Ti" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Ti]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.Ti/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=FQYFLFUZRJOLBC-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Ti(Cp)2" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1271-29-0 "CAS Registry Number" xref: Gmelin:165034 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1271-29-0 "CAS Registry Number" is_a: CHEBI:51002 ! bis(eta(5)-cyclopentadienyl)metal(II) is_a: CHEBI:51003 ! titanocenes [Term] id: CHEBI:50951 name: arsphenamine pentamer def: "An organoarsenic compound that has formula C30H30As5N5O5." [] synonym: "4,4',4'',4''',4''''-pentarsolane-1,2,3,4,5-pentaylpentakis(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H30As5N5O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H30As5N5O5/c36-21-11-16(1-6-26(21)41)31-32(17-2-7-27(42)22(37)12-17)34(19-4-9-29(44)24(39)14-19)35(20-5-10-30(45)25(40)15-20)33(31)18-3-8-28(43)23(38)13-18/h1-15,41-45H,36-40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QKDVYBBXPCCURL-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Nc1cc(ccc1O)[As]2[As]([As]([As]([As]2c3ccc(O)c(N)c3)c4ccc(O)c(N)c4)c5ccc(O)c(N)c5)c6ccc(O)c(N)c6" RELATED SMILES [ChEBI:] is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:50952 name: arsphenamine trimer def: "An organoarsenic compound that has formula C18H18As3N3O3." [] synonym: "4,4',4''-triarsirane-1,2,3-triyltris(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18As3N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H18As3N3O3/c22-13-7-10(1-4-16(13)25)19-20(11-2-5-17(26)14(23)8-11)21(19)12-3-6-18(27)15(24)9-12/h1-9,25-27H,22-24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ONVRGHLGSHUFDY-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Nc1cc(ccc1O)[As]2[As]([As]2c3ccc(O)c(N)c3)c4ccc(O)c(N)c4" RELATED SMILES [ChEBI:] is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:50953 name: 4,4'-diarsene-1,2-diylbis(2-aminophenol) def: "A diarsene that has formula C12H12As2N2O2." [] synonym: "4,4'-diarsene-1,2-diylbis(2-aminophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12As2N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZNGRXPMRPERV-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Nc1cc(ccc1O)[As]=[As]c2ccc(O)c(N)c2" RELATED SMILES [ChEBI:] xref: Gmelin:333676 "Gmelin Registry Number" is_a: CHEBI:50954 ! diarsenes relationship: is_conjugate_base_of CHEBI:50958 ! 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium) [Term] id: CHEBI:50954 name: diarsenes def: "Compounds with structure RAs=AsR." [] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:50955 name: arsonic acids def: "Arsonic acid and its As-hydrocarbyl derivatives." [] synonym: "arsonic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33407 ! arsenic oxoacid [Term] id: CHEBI:50956 name: organoarsonic acid anion synonym: "organoarsonic acid anions" RELATED [ChEBI:] is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:50957 name: organoarsonic acid salt is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:50958 name: 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium) def: "A diarsene that has formula C12H14As2N2O2." [] synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]c1cc(ccc1O)[As]=[As]c2ccc(O)c([NH3+])c2" RELATED SMILES [ChEBI:] synonym: "C12H14As2N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2/p+2/fC12H14As2N2O2/h15-16H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZNGRXPMRPERV-HYSGEVQWCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:50954 ! diarsenes relationship: is_conjugate_acid_of CHEBI:50953 ! 4,4'-diarsene-1,2-diylbis(2-aminophenol) [Term] id: CHEBI:50959 name: mechanically-interlocked molecular entity def: "Systems consisting of two or more molecular entities that are held together by their topology such that they cannot be separated without breaking bonds." [] synonym: "mechanically-interlocked compounds" RELATED [ChEBI:] synonym: "mechanically-interlocked molecular entities" RELATED [ChEBI:] synonym: "mechanically-interlocked molecules" RELATED [ChEBI:] is_a: CHEBI:50967 ! non-covalently-bound molecular entity [Term] id: CHEBI:50960 name: catenane def: "Mechanically-interlocked molecular entities where the constituent macrocyclic molecular entities are interlocked like links on a chain." [] synonym: "catena compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "Catenan" RELATED [ChEBI:] synonym: "catenanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50959 ! mechanically-interlocked molecular entity [Term] id: CHEBI:50961 name: rotaxane def: "A system in which at least one macrocycle encloses another, rod-like molecule (shaft) having end groups too large to pass through the ring opening, and thus holds the rod-like molecule in position without covalent bonding." [] synonym: "Rotaxan" RELATED [ChEBI:] synonym: "rotaxanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50959 ! mechanically-interlocked molecular entity [Term] id: CHEBI:50962 name: [2]rotaxane def: "Rotaxane consisting of a single shaft and single macrocycle." [] synonym: "[2]rotaxanes" RELATED [ChEBI:] is_a: CHEBI:50961 ! rotaxane [Term] id: CHEBI:50963 name: [3]rotaxane def: "Rotaxanes consisting of a single shaft and two macrocycles." [] synonym: "[3]rotaxanes" RELATED [ChEBI:] is_a: CHEBI:50961 ! rotaxane [Term] id: CHEBI:50964 name: [4]rotaxane def: "Rotaxanes consisting of a single shaft and three macrocycles." [] synonym: "[4]rotaxanes" RELATED [ChEBI:] is_a: CHEBI:50961 ! rotaxane [Term] id: CHEBI:50965 name: [2]catenane def: "A catenane consisting of two interlocked macrocycles." [] synonym: "[2]catenanes" RELATED [ChEBI:] is_a: CHEBI:50960 ! catenane [Term] id: CHEBI:50966 name: [3]catenane def: "A catenane consisting of three interlocked macrocycles." [] synonym: "[3]catenanes" RELATED [ChEBI:] is_a: CHEBI:50960 ! catenane [Term] id: CHEBI:50967 name: non-covalently-bound molecular entity def: "Systems consisting of two or more molecular entities held together by non-covalent interactions." [] synonym: "non-covalently-bound molecular entities" RELATED [ChEBI:] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:50968 name: pseudorotaxane def: "A system consisting of a macrocycle non-covalently bound to a spindle molecule." [] synonym: "pseudorotaxanes" RELATED [ChEBI:] is_a: CHEBI:50967 ! non-covalently-bound molecular entity [Term] id: CHEBI:50969 name: [2]pseudorotaxane def: "Pseudorotaxane consisting of a single macrocycle and a spindle molecule." [] synonym: "[2]pseudorotaxanes" RELATED [ChEBI:] is_a: CHEBI:50968 ! pseudorotaxane [Term] id: CHEBI:50970 name: [3]pseudorotaxane def: "Pseudorotaxane consisting of two macrocycles and a spindle molecule." [] synonym: "[3]pseudorotaxanes" RELATED [ChEBI:] is_a: CHEBI:50968 ! pseudorotaxane [Term] id: CHEBI:50971 name: [4]pseudorotaxane def: "Pseudorotaxane consisting of three macrocycles and a spindle molecule." [] synonym: "[4]pseudorotaxanes" RELATED [ChEBI:] is_a: CHEBI:50968 ! pseudorotaxane [Term] id: CHEBI:50972 name: 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate def: "A pterin phosphate that has formula C9H12N5O6P." [] synonym: "2-amino-6-{(S)-hydroxy[(4R)-2-hydroxy-2-oxo-1,3,2-dioxaphospholan-4-yl]methyl}-4a,7,8,8a-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydro-D-neopterin 2',3'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "7,8-dihydro-D-neopterin 2',3'-cyclic (dihydrogen phosphate)" RELATED [ChEBI:] synonym: "7,8-dihydro-D-neopterin 2',3'-phosphate" RELATED [ChEBI:] synonym: "C9H12N5O6P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1/f/h11,14,17H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QXDMVWOCXHMTPE-GYIWOJAZDL" RELATED InChIKey [ChEBI:] synonym: "NC1=NC2=C(N=C(CN2)[C@H](O)[C@H]3COP(O)(=O)O3)C(=O)N1" RELATED SMILES [ChEBI:] is_a: CHEBI:25500 ! neopterins is_a: CHEBI:36942 ! pterin phosphate is_a: CHEBI:38797 ! dihydropterin relationship: has_functional_parent CHEBI:17001 ! 7,8-dihydroneopterin [Term] id: CHEBI:50973 name: debrisoquin sulfate def: "An organic sulfate salt that has formula C20H28N6O4S." [] synonym: "(C10H13N3)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulfate" RELATED [ChemIDplus:] synonym: "2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfate(2:1)" RELATED [ChemIDplus:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)N1CCc2ccccc2C1.NC(=N)N3CCc4ccccc4C3" RELATED SMILES [ChEBI:] synonym: "bis(3,4-dihydroisoquinoline-2(1H)-carboximidamide) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28N6O4S" RELATED FORMULA [ChEBI:] synonym: "Debrisoquin hemisulfate" RELATED [ChemIDplus:] synonym: "InChI=1/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)/f2C10H13N3.O4S.2H/h2*11H,12H2;;;/q;;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CAYGYVYWRIHZCQ-NOCHSDLPCM" RELATED InChIKey [ChEBI:] synonym: "Isocaramidine sulfate" RELATED [ChemIDplus:] xref: ChemIDplus:581-88-4 "CAS Registry Number" xref: DrugBank:DB04840 "DrugBank" xref: KEGG DRUG:D03664 "KEGG DRUG" is_a: CHEBI:51337 ! organic sulfate salt [Term] id: CHEBI:50976 name: tetraorganoborate compound synonym: "tetraorganoborate compounds" RELATED [ChEBI:] synonym: "tetraorganoborates" RELATED [ChEBI:] is_a: CHEBI:38278 ! organoboron compound [Term] id: CHEBI:50977 name: tetraorganoborate ion def: "A compound R4B(-) where R are organyl groups." [] is_a: CHEBI:50976 ! tetraorganoborate compound [Term] id: CHEBI:50978 name: boronate def: "A salt or ester of boronic acid." [] synonym: "boronates" RELATED [ChEBI:] is_a: CHEBI:22916 ! boron molecular entity relationship: has_functional_parent CHEBI:38267 ! boronic acid [Term] id: CHEBI:50979 name: boronate ester def: "Esters of boronic acids." [] synonym: "boronate esters" RELATED [ChEBI:] synonym: "boronic ester" RELATED [ChEBI:] synonym: "boronic esters" RELATED [ChEBI:] is_a: CHEBI:50978 ! boronate [Term] id: CHEBI:5098 name: flucloxacillin alt_id: CHEBI:417667 alt_id: CHEBI:471745 def: "A penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side chain." [] synonym: "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin" RELATED [ChemIDplus:] synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H17ClFN3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Floxacillin" RELATED [KEGG COMPOUND:] synonym: "Floxapen" RELATED BRAND_NAME [DrugBank:] synonym: "flucloxacilina" RELATED [DrugBank:] synonym: "flucloxacillin" RELATED INN [KEGG DRUG:] synonym: "Flucloxacillin" EXACT [KEGG COMPOUND:] synonym: "flucloxacilline" RELATED INN [DrugBank:] synonym: "flucloxacillinum" RELATED INN [DrugBank:] synonym: "InChI=1/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1/f/h22,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIOFUWFRIANQPC-COJWRSDQDY" RELATED InChIKey [ChEBI:] xref: Beilstein:4771988 "Beilstein Registry Number" xref: ChemIDplus:5250-39-5 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: DrugBank:DB00301 "DrugBank" xref: KEGG COMPOUND:5250-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C11748 "KEGG COMPOUND" xref: KEGG DRUG:D04196 "KEGG DRUG" is_a: CHEBI:17334 ! penicillin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:52037 ! flucloxacillin(1-) [Term] id: CHEBI:50980 name: vinylboronic ester def: "A compound RB(OR')2 where R is a vinyl group." [] synonym: "vinyl boronate" RELATED [ChEBI:] synonym: "vinyl boronates" RELATED [ChEBI:] synonym: "vinyl boronic esters" RELATED [ChEBI:] is_a: CHEBI:50979 ! boronate ester [Term] id: CHEBI:50981 name: secondary aliphatic amine synonym: "[*]CN[*]" RELATED SMILES [ChEBI:] synonym: "secondary aliphatic amine" EXACT [ChEBI:] synonym: "secondary aliphatic amines" RELATED [ChEBI:] is_a: CHEBI:32863 ! secondary amine relationship: is_conjugate_base_of CHEBI:58855 ! secondary aliphatic ammonium ion [Term] id: CHEBI:50982 name: alkynylboronic ester def: "A compound RB(OR')2 where R is an alkynyl group." [] synonym: "alkynyl boronate" RELATED [ChEBI:] synonym: "alkynyl boronates" RELATED [ChEBI:] is_a: CHEBI:50979 ! boronate ester [Term] id: CHEBI:50983 name: dimethyl ethynylboronate def: "An alkynylboronic ester that has formula C4H7BO2." [] synonym: "C4H7BO2" RELATED FORMULA [ChEBI:] synonym: "COB(OC)C#C" RELATED SMILES [ChEBI:] synonym: "dimethyl ethynylboronate" EXACT [ChEBI:] synonym: "InChI=1/C4H7BO2/c1-4-5(6-2)7-3/h1H,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFPCEHYQOZTBND-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:2409586 "Beilstein Registry Number" xref: ChemIDplus:13722-62-8 "CAS Registry Number" is_a: CHEBI:50982 ! alkynylboronic ester [Term] id: CHEBI:50984 name: dimethyl vinylboronate def: "A vinylboronic ester that has formula C4H9BO2." [] synonym: "C4H9BO2" RELATED FORMULA [ChEBI:] synonym: "COB(OC)C=C" RELATED SMILES [ChEBI:] synonym: "dimethyl ethenylboronate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H9BO2/c1-4-5(6-2)7-3/h4H,1H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MHTUGAFHHNZMNV-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:8308193 "Beilstein Registry Number" is_a: CHEBI:50980 ! vinylboronic ester [Term] id: CHEBI:50985 name: sodium borohydride def: "A metal tetrahydridoborate that has formula BH4Na." [] synonym: "[Na+].[H][B-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "BH4Na" RELATED FORMULA [ChEBI:] synonym: "borohydrure de sodium" RELATED [ChemIDplus:] synonym: "InChI=1/BH4.Na/h1H4;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YOQDYZUWIQVZSF-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "NaBH4" RELATED [NIST Chemistry WebBook:] synonym: "sodium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrahydridoborate(1-)" RELATED [ChemIDplus:] synonym: "sodium tetrahydroborate" RELATED [NIST Chemistry WebBook:] synonym: "sodium tetrahydroborate(1-)" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:16940-66-2 "CAS Registry Number" xref: Gmelin:23167 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16940-66-2 "CAS Registry Number" is_a: CHEBI:38702 ! inorganic sodium salt is_a: CHEBI:50987 ! metal tetrahydridoborate [Term] id: CHEBI:50986 name: tetrahydroborate salt synonym: "borohydrides" RELATED [ChEBI:] synonym: "tetrahydroborate salt" EXACT [ChEBI:] synonym: "tetrahydroborate salts" RELATED [ChEBI:] synonym: "tetrahydroborates" RELATED [ChEBI:] is_a: CHEBI:22916 ! boron molecular entity relationship: has_part CHEBI:30157 ! borohydride [Term] id: CHEBI:50987 name: metal tetrahydridoborate def: "Compounds with the general formula MBH4." [] synonym: "metal borohydride" RELATED [ChEBI:] synonym: "metal borohydrides" RELATED [ChEBI:] synonym: "metal tetrahydridoborates" RELATED [ChEBI:] is_a: CHEBI:50986 ! tetrahydroborate salt [Term] id: CHEBI:50989 name: ammonium borohydride def: "A tetrahydroborate salt that has formula BH8N." [] synonym: "[H][B-]([H])([H])[H].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "ammonium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium tetrahydroborate" RELATED [IUPAC:] synonym: "BH8N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/BH4.H3N/h1H4;1H3/q-1;/p+1/fBH4.H4N/h;1H/qm;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPVWIJPHMWVMDP-GXYKMGTQCJ" RELATED InChIKey [ChEBI:] xref: Gmelin:163514 "Gmelin Registry Number" is_a: CHEBI:50986 ! tetrahydroborate salt [Term] id: CHEBI:50990 name: thiazolidenediones is_a: CHEBI:48865 ! thiadiazolidine [Term] id: CHEBI:50991 name: thiazolidenedione synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:] synonym: "thiazolidenedione" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50990 ! thiazolidenediones [Term] id: CHEBI:50992 name: 1,3-thiazolidine-2,4-dione alt_id: CHEBI:235405 def: "A thiazolidenedione that has formula C3H3NO2S." [] synonym: "1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4(3H,5H)-thiazoledione" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dioxothiazolidine" RELATED [ChemIDplus:] synonym: "2,4-thiazolidinedione" RELATED [NIST Chemistry WebBook:] synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOBPZXTWZATXDG-JLSKMEETCU" RELATED InChIKey [ChEBI:] synonym: "O=C1CSC(=O)N1" RELATED SMILES [ChEBI:] xref: Beilstein:110700 "Beilstein Registry Number" xref: ChemIDplus:2295-31-0 "CAS Registry Number" xref: Gmelin:101158 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2295-31-0 "CAS Registry Number" is_a: CHEBI:50991 ! thiazolidenedione [Term] id: CHEBI:50993 name: 1,3-thiazolidine-2,5-dione def: "A thiazolidenedione that has formula C3H3NO2S." [] synonym: "1,3-thiazolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3NO2S/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=STHGEDCARBQXMJ-JLSKMEETCX" RELATED InChIKey [ChEBI:] synonym: "O=C1CNC(=O)S1" RELATED SMILES [ChEBI:] xref: Beilstein:110583 "Beilstein Registry Number" is_a: CHEBI:50991 ! thiazolidenedione [Term] id: CHEBI:50994 name: primary amino compound def: "A compound formally derived from ammonia by replacing one hydrogen atom by an organyl group." [] synonym: "primary amino compounds" RELATED [ChEBI:] is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:50995 name: secondary amino compound def: "A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups." [] synonym: "secondary amino compounds" RELATED [ChEBI:] is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:50996 name: tertiary amino compound def: "A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups." [] synonym: "tertiary amino compounds" RELATED [ChEBI:] is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:50997 name: 4-methylideneimidazole-5-one cofactor synonym: "4-methylidene-5-oxo-4,5-dihydro-1H-imidazole-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2N2O" RELATED FORMULA [ChEBI:] synonym: "MIO" RELATED [ChEBI:] synonym: "MIO" RELATED [UniProt:] is_a: CHEBI:36079 ! polypeptide-derived cofactor [Term] id: CHEBI:50998 name: trans-2,3-didehydroacyl-CoA alt_id: CHEBI:10704 alt_id: CHEBI:10706 alt_id: CHEBI:10709 alt_id: CHEBI:12857 alt_id: CHEBI:12859 alt_id: CHEBI:12862 alt_id: CHEBI:27042 alt_id: CHEBI:27043 alt_id: CHEBI:27046 synonym: "C24H37N7O17P3SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" RELATED SMILES [ChEBI:] synonym: "trans-2,3-Dehydroacyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2,3-didehydroacyl-CoA" EXACT [ChEBI:] synonym: "trans-2,3-Didehydroacyl-CoA" EXACT [KEGG COMPOUND:] synonym: "trans-2-Enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2-enoyl-CoAs" RELATED [ChEBI:] synonym: "trans-Didehydroacyl-CoA" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00658 "KEGG COMPOUND" is_a: CHEBI:19308 ! 2,3-didehydroacyl-CoA relationship: is_conjugate_acid_of CHEBI:58856 ! trans-2,3-didehydroacyl-CoA(4-) [Term] id: CHEBI:50999 name: zirconocenes def: "Compounds containing a zirconocene skeleton." [] is_a: CHEBI:33963 ! metallocene is_a: CHEBI:51001 ! zirconium coordination entity [Term] id: CHEBI:5100 name: flucytosine def: "An organofluorine compound that has formula C4H4FN3O." [] synonym: "4-amino-5-fluoropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-FC" RELATED [KEGG DRUG:] synonym: "5-Fluorocystosine" RELATED [ChemIDplus:] synonym: "5-Fluorocytosine" RELATED [ChemIDplus:] synonym: "Ancobon (TN)" RELATED [KEGG DRUG:] synonym: "C4H4FN3O" RELATED FORMULA [KEGG DRUG:] synonym: "Flucytosine" EXACT [KEGG DRUG:] synonym: "InChI=1/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/f/h7H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XRECTZIEBJDKEO-KOOMONESCN" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(=O)[nH]cc1F" RELATED SMILES [ChEBI:] xref: ChemIDplus:2022-85-7 "CAS Registry Number" xref: KEGG DRUG:2022-85-7 "CAS Registry Number" xref: KEGG DRUG:D00323 "KEGG DRUG" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:16040 ! cytosine relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:51000 name: zirconocene def: "A member of the zirconocenes that has formula C10H10Zr." [] synonym: "bis(eta(5)-cyclopentadienyl)zirconium" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)zirconium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Zr" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Zr]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.Zr/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWIXEBCYIMCRZ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Gmelin:279249 "Gmelin Registry Number" is_a: CHEBI:50999 ! zirconocenes is_a: CHEBI:51002 ! bis(eta(5)-cyclopentadienyl)metal(II) [Term] id: CHEBI:51001 name: zirconium coordination entity synonym: "zirconium coordination compounds" RELATED [ChEBI:] synonym: "zirconium coordination entities" RELATED [ChEBI:] synonym: "zirconium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:37218 ! zirconium molecular entity [Term] id: CHEBI:51002 name: bis(eta(5)-cyclopentadienyl)metal(II) is_a: CHEBI:33963 ! metallocene [Term] id: CHEBI:51003 name: titanocenes def: "Compounds containing a titanocene skeleton." [] is_a: CHEBI:33963 ! metallocene is_a: CHEBI:51004 ! titanium coordination entity [Term] id: CHEBI:51004 name: titanium coordination entity synonym: "titanium coordination compounds" RELATED [ChEBI:] synonym: "titanium coordination entities" RELATED [ChEBI:] synonym: "titanium coordination entity" EXACT [ChEBI:] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:37217 ! titanium molecular entity [Term] id: CHEBI:51005 name: ferrocenes def: "Compounds containing a ferrocene skeleton." [] is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:33963 ! metallocene [Term] id: CHEBI:51006 name: dehydroacyl-CoA alt_id: CHEBI:23589 alt_id: CHEBI:23917 is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:51007 name: 3-ethenylcyclohexa-3,5-diene-1,2-diol synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "OC1C=CC=C(C=C)C1O" RELATED SMILES [ChEBI:] is_a: CHEBI:23824 ! diol [Term] id: CHEBI:51008 name: (1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A cis-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." [] synonym: "(1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-JGVFFNPUBU" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C(C=C)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4374725 "Beilstein Registry Number" is_a: CHEBI:28980 ! cis-3-ethenylcyclohexa-3,5-diene-1,2-diol relationship: is_enantiomer_of CHEBI:26797 ! (1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:51010 name: trans-3-ethenylcyclohexa-3,5-diene-1,2-diol synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "rel-(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51007 ! 3-ethenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:51011 name: (1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A trans-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." [] synonym: "(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-HTQZYQBOBM" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C(C=C)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:51010 ! trans-3-ethenylcyclohexa-3,5-diene-1,2-diol relationship: is_enantiomer_of CHEBI:51012 ! (1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:51012 name: (1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol def: "A trans-3-ethenylcyclohexa-3,5-diene-1,2-diol that has formula C8H10O2." [] synonym: "(1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQKKVCTZENPFCZ-YUMQZZPRBY" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C(C=C)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7473391 "Beilstein Registry Number" is_a: CHEBI:51010 ! trans-3-ethenylcyclohexa-3,5-diene-1,2-diol relationship: is_enantiomer_of CHEBI:51011 ! (1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol [Term] id: CHEBI:51013 name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide alt_id: CHEBI:12556 alt_id: CHEBI:21146 alt_id: CHEBI:7115 synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" RELATED [CBN:] synonym: "C50H86N3O26R" RELATED FORMULA [KEGG COMPOUND:] synonym: "GM2" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" RELATED [KEGG COMPOUND:] synonym: "Tay-Sachs ganglioside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04884 "KEGG COMPOUND" xref: KEGG GLYCAN:G00109 "KEGG GLYCAN" is_a: CHEBI:36541 ! sialotriaosylceramide relationship: is_conjugate_acid_of CHEBI:58857 ! N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-beta-D-glucosyl-(1<->1)-ceramide anion [Term] id: CHEBI:51014 name: (S)-styrene oxide def: "A styrene oxide that has formula C8H8O." [] synonym: "(2S)-2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1O[C@H]1c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C8H8O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWMVMTVKBNGEAK-MRVPVSSYBF" RELATED InChIKey [ChEBI:] synonym: "S-(epoxyethyl)benzene" RELATED [ChemIDplus:] synonym: "S-phenyloxirane" RELATED [ChemIDplus:] xref: Beilstein:3587977 "Beilstein Registry Number" xref: ChemIDplus:20780-54-5 "CAS Registry Number" xref: Gmelin:863570 "Gmelin Registry Number" is_a: CHEBI:17907 ! styrene oxide relationship: is_enantiomer_of CHEBI:45389 ! (R)-styrene oxide [Term] id: CHEBI:51015 name: fusicoccin alt_id: CHEBI:24132 alt_id: CHEBI:42580 def: "An acetate ester that has formula C36H56O12." [] synonym: "(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@H](COC)C1=C[C@@]3(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C3[C@@H](O[C@H]4O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]4O)[C@H](O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "C36H56O12" RELATED FORMULA [ChEBI:] synonym: "FUSICOCCIN" EXACT [PDBeChem:] synonym: "InChI=1/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXTYBXCEQOANSX-WYKQKOHHBW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20108-30-9 "CAS Registry Number" xref: PDBeChem:FSC "PDBeChem" is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:27026 ! toxin [Term] id: CHEBI:51016 name: guanethidine monosulfate synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)/fC10H22N4.O4S.2H/h11,13H,12H2;;;/q;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YUFWAVFNITUSHI-DMQYNDNVCM" RELATED InChIKey [ChEBI:] is_a: CHEBI:51337 ! organic sulfate salt relationship: has_part CHEBI:5557 ! guanethidine [Term] id: CHEBI:51017 name: guanethidine sulfate synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN2CCCCCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)/f2C10H22N4.O4S.2H/h2*11,13H,12H2;;;/q;;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBJGGHFXCGHTNJ-QMFKCQDJCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:51337 ! organic sulfate salt relationship: has_part CHEBI:51016 ! guanethidine monosulfate [Term] id: CHEBI:51019 name: neoglycolipid def: "Any synthetically-produced glycolipid." [] synonym: "neoglycolipids" RELATED [ChEBI:] is_a: CHEBI:33563 ! glycolipid [Term] id: CHEBI:510192 name: N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide alt_id: CHEBI:43435 is_a: CHEBI:24828 ! indoles is_a: CHEBI:48737 ! N-oxyethylpiperidine relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:51020 name: neoglycophospholipid synonym: "neoglycophospholipids" RELATED [ChEBI:] is_a: CHEBI:24397 ! glycophospholipid is_a: CHEBI:51019 ! neoglycolipid [Term] id: CHEBI:51021 name: neoglycosphingolipid synonym: "neoglycosphingolipids" RELATED [ChEBI:] is_a: CHEBI:24402 ! glycosphingolipid is_a: CHEBI:51019 ! neoglycolipid [Term] id: CHEBI:51022 name: 1,3-dihydro-2H-imidazol-2-one def: "An imidazolinone that has formula C3H4N2O." [] synonym: "1,3-dihydro-2H-imidazol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-imidazolin-2-one" RELATED [ChemIDplus:] synonym: "C3H4N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=AICIYIDUYNFPRY-NUMVZRSTCN" RELATED InChIKey [ChEBI:] synonym: "O=C1NC=CN1" RELATED SMILES [ChEBI:] xref: Beilstein:105774 "Beilstein Registry Number" xref: ChemIDplus:5918-93-4 "CAS Registry Number" is_a: CHEBI:24781 ! imidazolinone [Term] id: CHEBI:51023 name: 1,5-dihydro-4H-imidazol-4-one def: "An imidazolinone that has formula C3H4N2O." [] synonym: "1,5-dihydro-4H-imidazol-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=CAAMSDWKXXPUJR-JLSKMEETCM" RELATED InChIKey [ChEBI:] synonym: "O=C1CNC=N1" RELATED SMILES [ChEBI:] xref: Beilstein:4954911 "Beilstein Registry Number" is_a: CHEBI:24781 ! imidazolinone [Term] id: CHEBI:51024 name: metixene def: "A thioxanthene that has formula C20H23NS." [] synonym: "1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23NS" RELATED FORMULA [ChemIDplus:] synonym: "CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MJFJKKXQDNNUJF-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Methixen" RELATED [DrugBank:] synonym: "Metisene" RELATED [DrugBank:] synonym: "metixene" RELATED INN [ChEBI:] synonym: "metixeno" RELATED INN [ChEBI:] synonym: "metixenum" RELATED INN [ChEBI:] xref: Beilstein:267181 "Beilstein Registry Number" xref: ChemIDplus:4969-02-2 "CAS Registry Number" xref: DrugBank:DB00340 "DrugBank" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:50930 ! thioxanthenes relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:51025 name: methixene hydrochloride def: "A hydrate that has formula C20H26ClNOS." [] synonym: "1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" RELATED [ChemIDplus:] synonym: "[H+].O.[Cl-].CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1" RELATED SMILES [ChEBI:] synonym: "C20H23NS.HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C20H26ClNOS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2/fC20H23NS.Cl.H2O.H/h;1h;;/q;-1;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RAOHHYUBMJLHNC-DBELAQCYCS" RELATED InChIKey [ChEBI:] synonym: "Methixene HCl" RELATED [ChemIDplus:] synonym: "Methixene hydrochloride hydrate" RELATED [KEGG DRUG:] xref: ChemIDplus:7081-40-5 "CAS Registry Number" xref: DrugBank:DB00340 "DrugBank" xref: KEGG DRUG:D01871 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51024 ! metixene [Term] id: CHEBI:51026 name: macrocycle def: "A cyclic macromolecule." [] synonym: "macrocycle" EXACT IUPAC_NAME [IUPAC:] synonym: "macrocycles" RELATED [ChEBI:] synonym: "Makrocyclen" RELATED [ChEBI:] synonym: "makrocyclische Verbindungen" RELATED [ChEBI:] synonym: "Makrozyklen" RELATED [ChEBI:] synonym: "makrozyklische Verbindungen" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:51027 name: cavitand def: "A macrocycle that has a cavity large enough to accommodate other molecules." [] synonym: "cavitands" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51026 ! macrocycle [Term] id: CHEBI:51028 name: quinolinedicarboxylic acid is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:51029 name: nedocromil(2-) def: "A carboxylic acid dianion that has formula C19H15NO7." [] synonym: "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15NO7" RELATED FORMULA [ChEBI:] synonym: "CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2/fC19H15NO7/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RQTOOFIXOKYGAN-LJZJEAESCK" RELATED InChIKey [ChEBI:] xref: Beilstein:4829839 "Beilstein Registry Number" is_a: CHEBI:38716 ! carboxylic acid dianion relationship: is_conjugate_base_of CHEBI:7492 ! nedocromil [Term] id: CHEBI:5103 name: flumazenil alt_id: CHEBI:100635 def: "A 1,4-benzodiazepine that has formula C15H14FN3O3." [] synonym: "Anexate" RELATED BRAND_NAME [DrugBank:] synonym: "C15H14FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ncn2-c3ccc(F)cc3C(=O)N(C)Cc12" RELATED SMILES [ChEBI:] synonym: "ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "flumazenil" RELATED INN [ChemIDplus:] synonym: "flumazenilo" RELATED INN [ChemIDplus:] synonym: "flumazenilum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OFBIFZUFASYYRE-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Lanexat" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:4763661 "Beilstein Registry Number" xref: ChemIDplus:78755-81-4 "CAS Registry Number" xref: DrugBank:DB01205 "DrugBank" xref: KEGG COMPOUND:C07825 "KEGG COMPOUND" xref: KEGG DRUG:D00697 "KEGG DRUG" is_a: CHEBI:38431 ! 1,4-benzodiazepine relationship: has_role CHEBI:50247 ! antidote relationship: has_role CHEBI:50267 ! protective agent relationship: has_role CHEBI:50268 ! GABA modulator [Term] id: CHEBI:51030 name: nedocromil calcium def: "An organic calcium salt that has formula C19H15CaNO7." [] synonym: "4H-Pyrano(3,2-g)quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-, calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "[Ca++].CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H15CaNO7" RELATED FORMULA [ChEBI:] synonym: "C19H15NO7.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "calcium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H17NO7.Ca/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2/fC19H15NO7.Ca/q-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FGUNXXYEYHFDNX-FQSQXEEICW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101626-68-0 "CAS Registry Number" xref: DrugBank:DB00716 "DrugBank" xref: KEGG DRUG:D05130 "KEGG DRUG" is_a: CHEBI:51031 ! organic calcium salt relationship: has_part CHEBI:51029 ! nedocromil(2-) [Term] id: CHEBI:51031 name: organic calcium salt synonym: "organic calcium salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:51032 name: epinastine alt_id: CHEBI:252610 def: "An imidazodiazepine that has formula C16H15N3." [] synonym: "9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15N3" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/f/h17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHWZLSFABNNENI-HVXXBKQBCN" RELATED InChIKey [ChEBI:] synonym: "NC1=NCC2N1c3ccccc3Cc4ccccc24" RELATED SMILES [ChEBI:] xref: Beilstein:3593307 "Beilstein Registry Number" xref: DrugBank:DB00751 "DrugBank" xref: KEGG DRUG:D07900 "KEGG DRUG" xref: Patent:GB2071095 "Patent" xref: Patent:US4313931 "Patent" is_a: CHEBI:32877 ! primary amine is_a: CHEBI:39305 ! imidazodiazepine relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:51033 name: myxopyronin A def: "An organooxygen heterocyclic antibiotic that has formula C23H31NO6." [] synonym: "C23H31NO6" RELATED FORMULA [ChemIDplus:] synonym: "CCC\\C(C)=C\\C=C(/C)C(=O)C1=C(O)C=C(OC1=O)C(C)CC\\C=C\\NC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFNCSLGZUJVQP-ZAAANTRADX" RELATED InChIKey [ChEBI:] synonym: "methyl [(1E,5R)-5-{3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5313303 "Beilstein Registry Number" xref: ChemIDplus:88192-98-7 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic is_a: CHEBI:37963 ! pyranone [Term] id: CHEBI:51035 name: R-epinastine def: "An epinastine that has formula C16H15N3." [] synonym: "9,(13bR)-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CN=C(N)N1c3ccccc3Cc4ccccc24" RELATED SMILES [ChEBI:] synonym: "C16H15N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m0/s1/f/h17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHWZLSFABNNENI-VYPJTYGQDO" RELATED InChIKey [ChEBI:] xref: Beilstein:4354563 "Beilstein Registry Number" xref: DrugBank:DB00751 "DrugBank" is_a: CHEBI:51032 ! epinastine relationship: is_enantiomer_of CHEBI:51036 ! S-epinastine [Term] id: CHEBI:51036 name: S-epinastine def: "An epinastine that has formula C16H15N3." [] synonym: "9,(13bS)-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CN=C(N)N1c3ccccc3Cc4ccccc24" RELATED SMILES [ChEBI:] synonym: "C16H15N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m1/s1/f/h17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHWZLSFABNNENI-QFHCNKCLDE" RELATED InChIKey [ChEBI:] xref: Beilstein:4354564 "Beilstein Registry Number" xref: DrugBank:DB00751 "DrugBank" is_a: CHEBI:51032 ! epinastine relationship: is_enantiomer_of CHEBI:51035 ! R-epinastine [Term] id: CHEBI:51037 name: epinastine hydrochloride def: "A hydrochloride that has formula C16H15N3.HCl." [] synonym: "[H+].[Cl-].NC1=NCC2N1c3ccccc3Cc4ccccc24" RELATED SMILES [ChEBI:] synonym: "C16H15N3.HCl" RELATED FORMULA [ChEBI:] synonym: "C16H16ClN3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H/fC16H15N3.Cl.H/h17H2;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VKXSGUIOOQPGAF-UUTUVYQXCY" RELATED InChIKey [ChEBI:] xref: Beilstein:3576207 "Beilstein Registry Number" xref: DrugBank:DB00751 "DrugBank" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51032 ! epinastine [Term] id: CHEBI:51038 name: minaprine alt_id: CHEBI:133583 def: "A pyridazine that has formula C17H22N4O." [] synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine" RELATED [ChemIDplus:] synonym: "4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin" RELATED [ChemIDplus:] synonym: "4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N4O" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(nnc1NCCN2CCOCC2)-c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDMWSLGGVTVJPG-GPQMBLKYCA" RELATED InChIKey [ChEBI:] synonym: "minaprina" RELATED INN [ChEBI:] synonym: "minaprine" RELATED INN [ChEBI:] synonym: "minaprinum" RELATED INN [ChEBI:] synonym: "N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine" RELATED [ChemIDplus:] xref: Beilstein:1219740 "Beilstein Registry Number" xref: ChemIDplus:25905-77-5 "CAS Registry Number" xref: DrugBank:DB00805 "DrugBank" xref: KEGG DRUG:D05039 "KEGG DRUG" xref: Patent:DE2229215 "Patent" xref: Patent:US4169158 "Patent" is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:37921 ! pyridazines is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:38323 ! cholinergic drug relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:51039 ! dopamine uptake inhibitors [Term] id: CHEBI:51039 name: dopamine uptake inhibitors def: "A drugs that blocks the transport of dopamine into axon terminals or into storage vesicles within terminals. Most of the adrenergic uptake inhibitors also inhibit dopamine uptake." [] is_a: CHEBI:48560 ! dopaminergic agent [Term] id: CHEBI:51040 name: minaprine hydrochloride def: "A hydrochloride that has formula C17H22N4O.2HCl." [] synonym: "3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine dihydrochloride" RELATED [ChemIDplus:] synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride" RELATED [ChemIDplus:] synonym: "4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[Cl-].[Cl-].Cc1cc(nnc1NCCN2CCOCC2)-c3ccccc3" RELATED SMILES [ChEBI:] synonym: "C17H22N4O.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H24Cl2N4O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H/fC17H22N4O.2Cl.2H/h18H;2*1h;;/q;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNUCGROXDZMCJI-HBXVQTEKCC" RELATED InChIKey [ChEBI:] synonym: "Minaprine dihydrochloride" RELATED [ChemIDplus:] synonym: "Minaprine HCl" RELATED [ChemIDplus:] synonym: "N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine dihydrochloride" RELATED [ChemIDplus:] xref: Beilstein:6024029 "Beilstein Registry Number" xref: ChemIDplus:25953-17-7 "CAS Registry Number" xref: DrugBank:DB00805 "DrugBank" xref: KEGG DRUG:D05040 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51038 ! minaprine [Term] id: CHEBI:51041 name: acamprosate def: "An acetamide that has formula C5H11NO4S." [] synonym: "3-Acetamido-1-propanesulfonic acid" RELATED [DrugBank:] synonym: "3-acetamidopropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acamprosate" RELATED INN [ChEBI:] synonym: "acamprosato" RELATED INN [ChEBI:] synonym: "acamprosatum" RELATED INN [ChEBI:] synonym: "C5H11NO4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFCGFAGUEYAMAO-HJYFZBQUCS" RELATED InChIKey [ChEBI:] synonym: "N-Acetylhomotaurine" RELATED [ChemIDplus:] xref: ChemIDplus:77337-76-9 "CAS Registry Number" xref: DrugBank:DB00659 "DrugBank" xref: KEGG DRUG:D07058 "KEGG DRUG" is_a: CHEBI:22160 ! acetamides is_a: CHEBI:33551 ! organosulfonic acid relationship: has_role CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:51042 name: acamprosate calcium def: "An organic calcium salt that has formula (C5H10NO4S)2.Ca." [] synonym: "(C5H10NO4S)2.Ca" RELATED FORMULA [KEGG DRUG:] synonym: "1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "[Ca++].CC(=O)NCCCS([O-])(=O)=O.CC(=O)NCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C10H20CaN2O8S2" RELATED FORMULA [ChEBI:] synonym: "Calcium 3-(acetylamino)propane-1-sulfonate" RELATED [ChemIDplus:] synonym: "calcium bis(3-acetamidopropane-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2/f2C5H10NO4S.Ca/h2*6H;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BUVGWDNTAWHSKI-BUBGPUAACW" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77337-73-6 "CAS Registry Number" xref: DrugBank:DB00659 "DrugBank" xref: KEGG DRUG:D02780 "KEGG DRUG" xref: Patent:DE3019350 "Patent" xref: Patent:US4355043 "Patent" is_a: CHEBI:51031 ! organic calcium salt relationship: has_part CHEBI:51128 ! acamprosate(1-) [Term] id: CHEBI:51043 name: tegaserod def: "A hydrazine that has formula C16H23N5O." [] synonym: "1-(((5-Methoxyindol-3-yl)methylene)amino)-3-pentylguanidine" RELATED [ChemIDplus:] synonym: "2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCCNC(=N)N\\N=C\\C1CNc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9,11-12,19H,3-5,8,10H2,1-2H3,(H3,17,18,21)/b20-11+/f/h17-18,21H/b17-16?,20-11+" RELATED InChI [ChEBI:] synonym: "InChIKey=IIRCVWRUKQVUOZ-UYGHBORGDM" RELATED InChIKey [ChEBI:] synonym: "tegaserod" RELATED INN [ChemIDplus:] synonym: "tegaserod" RELATED INN [ChEBI:] synonym: "tegaserodum" RELATED INN [ChEBI:] xref: ChemIDplus:145158-71-0 "CAS Registry Number" xref: DrugBank:DB01079 "DrugBank" xref: KEGG DRUG:D06056 "KEGG DRUG" xref: Patent:EP505322 "Patent" xref: Patent:US5510353 "Patent" is_a: CHEBI:24436 ! guanidines is_a: CHEBI:24631 ! hydrazines is_a: CHEBI:24828 ! indoles is_a: CHEBI:35359 ! carboxamidine relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:51044 name: tegaserod maleate def: "A maleate salt that has formula C16H23N5O.C4H4O4." [] synonym: "2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide (2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5-Methoxy-1H-indol-3-ylmethylene)-N-pentylcarbazimidamide hydrogen maleate" RELATED [ChemIDplus:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CCCCCNC(=N)N\\N=C\\C1CNc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C16H23N5O.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C20H27N5O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H25N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9,11-12,19H,3-5,8,10H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-/fC16H25N5O.C4H2O4.2H/h17-18,21H;;;/q;-2;2*+1/b17-16?,20-11+;m;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DBKKAVAKCUYVGO-CAIZHCFDDM" RELATED InChIKey [ChEBI:] synonym: "SDZ-HTF 919" RELATED [ChemIDplus:] xref: ChemIDplus:189188-57-6 "CAS Registry Number" xref: DrugBank:DB01079 "DrugBank" xref: KEGG DRUG:D02730 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:51043 ! tegaserod [Term] id: CHEBI:51045 name: cyclizine hydrochloride def: "A hydrochloride that has formula C18H23ClN2." [] synonym: "1-(diphenylmethyl)-4-methylpiperazine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(Diphenylmethyl)-4-methylpiperazine monohydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CN1CCN(CC1)C(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:] synonym: "Cyclizine HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H/fC18H22N2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKPBEPCQTDRZSE-CEEGOLGHCY" RELATED InChIKey [ChEBI:] xref: Beilstein:3743457 "Beilstein Registry Number" xref: ChemIDplus:303-25-3 "CAS Registry Number" xref: DrugBank:DB01176 "DrugBank" xref: KEGG DRUG:D03622 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3994 ! cyclizine [Term] id: CHEBI:51046 name: meso-diepoxybutane def: "A diepoxybutane that has formula C4H6O2." [] synonym: "(2R,2'S)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R*,S*)-2,2'-bioxirane" RELATED [ChemIDplus:] synonym: "(R*,S*)-diepoxybutane" RELATED [ChemIDplus:] synonym: "1,2:3,4-dianhydroerythritol" RELATED [ChemIDplus:] synonym: "C1O[C@@H]1[C@H]2CO2" RELATED SMILES [ChEBI:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "erythritol anhydride" RELATED [ChemIDplus:] synonym: "InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIVKAOQEXOYFY-ZXZARUISBZ" RELATED InChIKey [ChEBI:] synonym: "meso-1,2:3,4-diepoxybutane" RELATED [ChemIDplus:] xref: Beilstein:79832 "Beilstein Registry Number" xref: ChemIDplus:564-00-1 "CAS Registry Number" is_a: CHEBI:23704 ! diepoxybutane [Term] id: CHEBI:51047 name: (S,S)-diepoxybutane def: "A (R*,R*)-diepoxybutane that has formula C4H6O2." [] synonym: "(2S,2'S)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-1,2:3,4-diepoxybutane" RELATED [ChemIDplus:] synonym: "(2S,3S)-diepoxybutane" RELATED [NIST Chemistry WebBook:] synonym: "(S-(R*,R*))-2,2'-bioxirane" RELATED [ChemIDplus:] synonym: "1,2:3,4-dianhydro-L-threitol" RELATED [ChemIDplus:] synonym: "C1O[C@@H]1[C@@H]2CO2" RELATED SMILES [ChEBI:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIVKAOQEXOYFY-IMJSIDKUBP" RELATED InChIKey [ChEBI:] synonym: "L-1,2:3,4-diepoxybutane" RELATED [NIST Chemistry WebBook:] synonym: "L-erythritol anhydride" RELATED [ChemIDplus:] xref: Beilstein:4349389 "Beilstein Registry Number" xref: ChemIDplus:30031-64-2 "CAS Registry Number" xref: NIST Chemistry WebBook:30031-64-2 "CAS Registry Number" is_a: CHEBI:51049 ! (R*,R*)-diepoxybutane relationship: is_enantiomer_of CHEBI:51048 ! (R,R)-diepoxybutane [Term] id: CHEBI:51048 name: (R,R)-diepoxybutane def: "A (R*,R*)-diepoxybutane that has formula C4H6O2." [] synonym: "(2R,2'R)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1O[C@H]1[C@H]2CO2" RELATED SMILES [ChEBI:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIVKAOQEXOYFY-QWWZWVQMBB" RELATED InChIKey [ChEBI:] xref: Beilstein:4349390 "Beilstein Registry Number" is_a: CHEBI:51049 ! (R*,R*)-diepoxybutane relationship: is_enantiomer_of CHEBI:51047 ! (S,S)-diepoxybutane [Term] id: CHEBI:51049 name: (R*,R*)-diepoxybutane synonym: "(+-)-1,2:3,4-diepoxybutane" RELATED [NIST Chemistry WebBook:] synonym: "(R*,R*)-(+-)-2,2'-bioxirane" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "rel-(2R,2'R)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:] xref: NIST Chemistry WebBook:298-18-0 "CAS Registry Number" is_a: CHEBI:23704 ! diepoxybutane [Term] id: CHEBI:51050 name: titanium dioxide nanoparticle def: "A nanoparticle consisting of titanium dioxide." [] synonym: "O2Ti" RELATED FORMULA [ChEBI:] synonym: "TiO2 nanoparticle" RELATED [ChEBI:] is_a: CHEBI:32234 ! titanium dioxide is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:51051 name: N-(3-acetamidopropyl)-4-aminobutanal def: "An aldehyde that has formula C9H18N2O2." [] synonym: "10-oxo-5,9-diazaundecanal" RELATED [IUPAC:] synonym: "[H]C(=O)CCCNCCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "C9H18N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYYITLJUFOHZTF-WXRBYKJCCY" RELATED InChIKey [ChEBI:] synonym: "N-{3-[(4-oxobutyl)amino]propyl}acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7633229 "Beilstein Registry Number" is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:51052 name: lucanthone alt_id: CHEBI:126773 alt_id: CHEBI:19039 alt_id: CHEBI:6552 def: "A thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position." [] synonym: "1-((2-(diethylamino)ethyl)amino)-4-methylthioxanthen-9-one" RELATED [ChemIDplus:] synonym: "1-{[2-(diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FBQPGGIHOFZRGH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "lucanthone" RELATED INN [ChemIDplus:] synonym: "Lucanthone" EXACT [KEGG COMPOUND:] synonym: "lucanthonum" RELATED INN [ChemIDplus:] synonym: "lucantona" RELATED INN [ChemIDplus:] xref: Beilstein:312369 "Beilstein Registry Number" xref: ChemIDplus:479-50-5 "CAS Registry Number" xref: DrugBank:DB04967 "DrugBank" xref: KEGG COMPOUND:479-50-5 "CAS Registry Number" xref: KEGG COMPOUND:C11715 "KEGG COMPOUND" is_a: CHEBI:50930 ! thioxanthenes relationship: has_role CHEBI:38941 ! schistosomicide drug [Term] id: CHEBI:51053 name: (S)-idazoxan def: "An idazoxan that has formula C11H12N2O2." [] synonym: "2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(COc2ccccc2O1)C3=NCCN3" RELATED SMILES [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMRFMKYPGXPEP-NBIJUHLFDI" RELATED InChIKey [ChEBI:] xref: Beilstein:8259138 "Beilstein Registry Number" is_a: CHEBI:5862 ! idazoxan relationship: is_enantiomer_of CHEBI:51054 ! (R)-idazoxan [Term] id: CHEBI:51054 name: (R)-idazoxan def: "An idazoxan that has formula C11H12N2O2." [] synonym: "2-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(COc2ccccc2O1)C3=NCCN3" RELATED SMILES [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMRFMKYPGXPEP-BOFKXWBRDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:5862 ! idazoxan relationship: is_enantiomer_of CHEBI:51053 ! (S)-idazoxan [Term] id: CHEBI:51055 name: 9H-thioxanthene alt_id: CHEBI:230320 def: "A thioxanthene that has formula C13H10S." [] synonym: "9H-thioxanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10S" RELATED FORMULA [ChEBI:] synonym: "C1c2ccccc2Sc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PQJUJGAVDBINPI-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "thioxanthene" RELATED [NIST Chemistry WebBook:] synonym: "thioxanthine" RELATED [ChemIDplus:] xref: Beilstein:133941 "Beilstein Registry Number" xref: ChemIDplus:261-31-4 "CAS Registry Number" xref: Gmelin:1046006 "Gmelin Registry Number" xref: NIST Chemistry WebBook:261-31-4 "CAS Registry Number" is_a: CHEBI:51056 ! thioxanthene [Term] id: CHEBI:51056 name: thioxanthene synonym: "C13H10S" RELATED FORMULA [ChEBI:] synonym: "Thioxanthen" RELATED [ChEBI:] synonym: "thioxanthene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:50930 ! thioxanthenes [Term] id: CHEBI:51057 name: 3-phenylpropionate alt_id: CHEBI:20186 alt_id: CHEBI:20187 def: "A monocarboxylic acid anion that has formula C9H9O2." [] synonym: "3-phenyl propionate" RELATED [UM-BBD:] synonym: "3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C9H9O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1/fC9H9O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMIIGOLPHOKFCH-WIBJWTFOCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:4670367 "Beilstein Registry Number" xref: Gmelin:328656 "Gmelin Registry Number" xref: UM-BBD:c0422 "UM-BBD compID" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:28631 ! 3-phenylpropionic acid [Term] id: CHEBI:51058 name: (S)-3-hydroxy-3-phenylpropionic acid def: "A 3-hydroxy-3-phenylpropionic acid that has formula C9H10O3." [] synonym: "(3S)-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYOLELPCNDVZKZ-KMJKUPBBDU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3197773 "Beilstein Registry Number" is_a: CHEBI:19929 ! 3-hydroxy-3-phenylpropionic acid relationship: is_enantiomer_of CHEBI:51059 ! (R)-3-hydroxy-3-phenylpropionic acid [Term] id: CHEBI:51059 name: (R)-3-hydroxy-3-phenylpropionic acid def: "A 3-hydroxy-3-phenylpropionic acid that has formula C9H10O3." [] synonym: "(3R)-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYOLELPCNDVZKZ-XZZDZRIKDY" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CC(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:3197772 "Beilstein Registry Number" is_a: CHEBI:19929 ! 3-hydroxy-3-phenylpropionic acid relationship: is_enantiomer_of CHEBI:51058 ! (S)-3-hydroxy-3-phenylpropionic acid [Term] id: CHEBI:5106 name: flunisolide alt_id: CHEBI:521058 def: "A fluorinated steroid that has formula C24H31FO6." [] synonym: "6alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H]5OC(C)(C)O[C@@]45C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C24H31FO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "flunisolida" RELATED INN [ChEBI:] synonym: "Flunisolide" EXACT [KEGG COMPOUND:] synonym: "flunisolide" RELATED INN [ChEBI:] synonym: "flunisolidum" RELATED INN [ChEBI:] synonym: "InChI=1/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XSFJVAJPIHIPKU-XWCQMRHXBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:3385-03-3 "CAS Registry Number" xref: DrugBank:DB00180 "DrugBank" xref: KEGG COMPOUND:C07005 "KEGG COMPOUND" xref: Patent:GB933867 "Patent" xref: Patent:US3124571 "Patent" xref: Patent:US3126375 "Patent" is_a: CHEBI:50830 ! fluorinated steroid relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:49167 ! anti-asthmatic drug [Term] id: CHEBI:51060 name: hormone agonist def: "A chemical substance which binds to specific hormone receptors activating the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." [] is_a: CHEBI:48705 ! agonist is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI:51061 name: hormone receptor modulator is_a: CHEBI:23888 ! drug [Term] id: CHEBI:51062 name: (RS)-amphetamine is_a: CHEBI:2679 ! amphetamine [Term] id: CHEBI:51063 name: amphetamine sulfate def: "An organic sulfate salt that has formula (C9H13N)2.H2SO4." [] synonym: "(+-)-2-Amino-1-phenylpropane sulfate" RELATED [ChemIDplus:] synonym: "(+-)-alpha-Methylphenethylamine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "(+-)-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "(+-)-Phenisopropylamine sulfate" RELATED [ChemIDplus:] synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "Amphamine sulfate" RELATED [ChemIDplus:] synonym: "Amphetamine sulfate" EXACT [ChemIDplus:] synonym: "Amphetamine sulphate" RELATED [ChemIDplus:] synonym: "Amphetamini sulfas" RELATED [ChemIDplus:] synonym: "Amphetaminium sulfuricum" RELATED [ChemIDplus:] synonym: "bis{1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Desoxynorephedrine sulfate" RELATED [ChemIDplus:] synonym: "DL-1-Phenyl-2-aminopropane sulfate" RELATED [ChemIDplus:] synonym: "DL-Amphetamine hydrogen sulfate" RELATED [ChemIDplus:] synonym: "dl-Phenamine sulfate" RELATED [ChemIDplus:] synonym: "InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYHRZPFZZDCOPH-IPLSSONACD" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.CC(N)Cc1ccccc1.CC(N)Cc2ccccc2" RELATED SMILES [ChEBI:] synonym: "phenaminum" RELATED [WHO MedNet:] xref: ChemIDplus:60-13-9 "CAS Registry Number" xref: DrugBank:DB00182 "DrugBank" xref: KEGG DRUG:D02074 "KEGG DRUG" is_a: CHEBI:51337 ! organic sulfate salt relationship: has_part CHEBI:2679 ! amphetamine [Term] id: CHEBI:51064 name: (S)-amphetamine sulfate def: "An amphetamine sulfate that has formula C18H28N2O4S." [] synonym: "(+)-alpha-Methylphenethylamine sulfate (2:1)" RELATED [ChemIDplus:] synonym: "(+)-Amitrene" RELATED [ChemIDplus:] synonym: "(+)-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "(+)-Amphetamine sulphate" RELATED [ChemIDplus:] synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "(S)-alpha-Methylbenzeneethanamine sulfate" RELATED [ChemIDplus:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc2ccccc2" RELATED SMILES [ChEBI:] synonym: "bis{(2S)-1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28N2O4S" RELATED FORMULA [ChEBI:] synonym: "D-Amphetamine sulfate" RELATED [ChemIDplus:] synonym: "D-Benzedrine sulfate" RELATED [ChemIDplus:] synonym: "D-Betaphedrine" RELATED [ChemIDplus:] synonym: "Dexamphetamine sulfate" RELATED [ChemIDplus:] synonym: "Dextro-1-phenyl-2-amino-propane sulfate" RELATED [ChemIDplus:] synonym: "Dextro-alpha-methylphenethylamine sulfate" RELATED [ChemIDplus:] synonym: "Dextro-beta-phenylisopropylamine sulfate" RELATED [ChemIDplus:] synonym: "Dextro-Profetamine" RELATED [ChemIDplus:] synonym: "Dextroamphetamine sulfate" RELATED [ChemIDplus:] synonym: "Dextroamphetamine sulphate" RELATED [ChemIDplus:] synonym: "InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1/f2C9H13N.O4S.2H/q;;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYHRZPFZZDCOPH-YHPQXUNSDV" RELATED InChIKey [ChEBI:] xref: Beilstein:6493746 "Beilstein Registry Number" xref: ChemIDplus:51-63-8 "CAS Registry Number" xref: DrugBank:DB01576 "DrugBank" xref: KEGG DRUG:D02078 "KEGG DRUG" is_a: CHEBI:51063 ! amphetamine sulfate relationship: has_part CHEBI:4469 ! (S)-amphetamine [Term] id: CHEBI:51065 name: dopamine agonist def: "A drug that binds to and activates dopamine receptors." [] synonym: "Agonista dopaminergico" RELATED [ChEBI:] synonym: "Dopamine receptor agonist" RELATED [ChEBI:] synonym: "Dopaminergic agonist" RELATED [ChEBI:] is_a: CHEBI:48560 ! dopaminergic agent [Term] id: CHEBI:51066 name: dapiprazole def: "A N-arylpiperazine that has formula C19H27N5." [] synonym: "3-{2-[4-(2-methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine" RELATED [ChemIDplus:] synonym: "C19H27N5" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ccccc1N2CCN(CC2)CCc3nnc4CCCCn34" RELATED SMILES [ChEBI:] synonym: "dapiprazol" RELATED INN [WHO MedNet:] synonym: "dapiprazole" RELATED INN [WHO MedNet:] synonym: "dapiprazole" RELATED INN [ChemIDplus:] synonym: "dapiprazolum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RFWZESUMWJKKRN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:839674 "Beilstein Registry Number" xref: ChemIDplus:72822-12-9 "CAS Registry Number" xref: DrugBank:DB00298 "DrugBank" xref: KEGG DRUG:D07775 "KEGG DRUG" xref: Patent:DE2915318 "Patent" xref: Patent:US4252721 "Patent" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:51068 ! miotic [Term] id: CHEBI:51067 name: tetraphenes is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:51068 name: miotic def: "Aa agent causing contraction of the pupil of the eye. Because the size of the pupil is under the antagonistic control of the sympathetic and parasympathetic systems, drugs affecting either system can cause miosis. Drugs that mimic or potentiate the parasympathetic input to the circular constrictor muscle and drugs that inhibit sympathetic input to the radial dilator muscle tend to contract the pupils." [] synonym: "Miotico" RELATED [ChEBI:] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:51069 name: organic halide salt synonym: "organic halide salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:5107 name: Fluo-3 alt_id: CHEBI:555239 alt_id: CHEBI:586487 def: "A xanthene dye that has formula C36H30Cl2N2O13." [] synonym: "C36H30Cl2N2O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)C3=C4C=C(Cl)C(=O)C=C4Oc5cc(O)c(Cl)cc35)c1" RELATED SMILES [ChEBI:] synonym: "Fluo-3" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/f/h43,45,47,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZLGRUXZXMRXGP-VXANVLNBCJ" RELATED InChIKey [ChEBI:] synonym: "N-(2-(2-(2-(bis(carboxymethyl)amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthene-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)-glycine" RELATED [ChemIDplus:] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10636569 "Beilstein Registry Number" xref: ChemIDplus:123632-39-3 "CAS Registry Number" xref: KEGG COMPOUND:123632-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C11369 "KEGG COMPOUND" is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51070 name: Janus Green B cation def: "A phenazine that has formula C30H31N6." [] synonym: "3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H31N6" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2nc3ccc(cc3[n+](-c4ccccc4)c2c1)\\N=N\\c5ccc(cc5)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H31N6/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4/h7-21H,5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYOFQDFFFPHHNT-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:9234599 "Beilstein Registry Number" is_a: CHEBI:39201 ! phenazines [Term] id: CHEBI:51071 name: 2-styrylquinoline def: "A styrylquinoline that has formula C17H13N." [] synonym: "2-(2-phenylethenyl)quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1ccc2ccccc2n1)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "C17H13N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGKSXCGHMXELQ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:144236 "Beilstein Registry Number" xref: Gmelin:222027 "Gmelin Registry Number" is_a: CHEBI:26800 ! styrylquinoline [Term] id: CHEBI:51072 name: trans-2-styrylquinoline alt_id: CHEBI:308174 def: "A 2-styrylquinoline that has formula C17H13N." [] synonym: "2-[(E)-2-phenylethenyl]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H13N" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C\\c2ccc3ccccc3n2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGKSXCGHMXELQ-ZRDIBKRKBX" RELATED InChIKey [ChEBI:] xref: Beilstein:7519 "Beilstein Registry Number" is_a: CHEBI:51071 ! 2-styrylquinoline [Term] id: CHEBI:51073 name: cis-2-styrylquinoline def: "A 2-styrylquinoline that has formula C17H13N." [] synonym: "2-[(Z)-2-phenylethenyl]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H13N" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\C=C/c2ccc3ccccc3n2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10-" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGKSXCGHMXELQ-BENRWUELBA" RELATED InChIKey [ChEBI:] xref: Beilstein:1425547 "Beilstein Registry Number" is_a: CHEBI:51071 ! 2-styrylquinoline [Term] id: CHEBI:51074 name: (R)-colchicine alt_id: CHEBI:242445 def: "A colchicine that has formula C22H25NO6." [] synonym: "C22H25NO6" RELATED FORMULA [ChEBI:] synonym: "COC1=CC=C2C(=CC1=O)[C@@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKHMKGGTNLKSZ-ZJHKTUGWDL" RELATED InChIKey [ChEBI:] synonym: "N-[(7R)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3226657 "Beilstein Registry Number" is_a: CHEBI:23359 ! colchicine relationship: is_enantiomer_of CHEBI:27882 ! (S)-colchicine [Term] id: CHEBI:51075 name: sophorolipid synonym: "sophorolipids" RELATED [ChEBI:] is_a: CHEBI:33563 ! glycolipid [Term] id: CHEBI:51076 name: antifouling biocide def: "A compound that inhibits the growth of marine organisms." [] synonym: "Antifoulant" RELATED [ChEBI:] synonym: "Antifouling agent" RELATED [ChEBI:] synonym: "Marine pesticide" RELATED [ChEBI:] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:51077 name: methyl 13-sophorosyloxydocosanoate def: "A sophorolipid that has formula C35H66O13." [] synonym: "C35H66O13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKQRPULMZRZDJA-IPORWCFUBI" RELATED InChIKey [ChEBI:] synonym: "methyl 13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1278128 "Beilstein Registry Number" is_a: CHEBI:51075 ! sophorolipid [Term] id: CHEBI:51078 name: 13-sophorosyloxydocosanoate 6',6''-diacetate def: "A sophorolipid that has formula C38H68O15." [] synonym: "13-((2'-O beta-D-glucopyranosyl beta-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetate" RELATED [ChemIDplus:] synonym: "13-{[6-O-acetyl-2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H68O15" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "hydroxydocosanoic acid sophoroside" RELATED [ChemIDplus:] synonym: "InChI=1/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1/f/h41H" RELATED InChI [ChEBI:] synonym: "InChIKey=LGIFCELMJBBHMO-SRWJNOLWDT" RELATED InChIKey [ChEBI:] xref: Beilstein:1278868 "Beilstein Registry Number" xref: ChemIDplus:20246-59-7 "CAS Registry Number" is_a: CHEBI:51075 ! sophorolipid [Term] id: CHEBI:51079 name: GS26575 def: "A diamine that has formula C8H15N5S." [] synonym: "2-methylthio-4-tert-butylamino-6-amino-s-triazine" RELATED [ChEBI:] synonym: "C8H15N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(N)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)/f/h13H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MWWBDLRPMWTLRX-YBWHEODUCP" RELATED InChIKey [ChEBI:] synonym: "M1" RELATED [ChEBI:] synonym: "N-tert-butyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:30125-65-6 "CAS Registry Number" xref: Beilstein:516009 "Beilstein Registry Number" is_a: CHEBI:23666 ! diamine relationship: has_parent_hydride CHEBI:30259 ! 1,3,5-triazine relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:51076 ! antifouling biocide [Term] id: CHEBI:5108 name: Fluocinolone is_a: CHEBI:50830 ! fluorinated steroid [Term] id: CHEBI:51080 name: nitrate ester synonym: "nitrate esters" RELATED [ChEBI:] is_a: CHEBI:51081 ! nitrates [Term] id: CHEBI:51081 name: nitrates alt_id: CHEBI:25544 is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_functional_parent CHEBI:48107 ! nitric acid [Term] id: CHEBI:51082 name: nitrate salt is_a: CHEBI:51081 ! nitrates [Term] id: CHEBI:51083 name: M3 def: "A diamine that has formula C12H23N5S." [] synonym: "C12H23N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23N5S/c1-11(2,3)16-8-13-9(17-12(4,5)6)15-10(14-8)18-7/h1-7H3,(H2,13,14,15,16,17)/f/h16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=VONUTDHPPXOPTC-XQMQJMAZCM" RELATED InChIKey [ChEBI:] synonym: "N,N'-di-tert-butyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-di-tert-butyl-6-methylthiol-s-triazine-2,4-diamine" RELATED [ChEBI:] xref: Beilstein:5498-16-8 "CAS Registry Number" xref: Beilstein:614667 "Beilstein Registry Number" is_a: CHEBI:23666 ! diamine relationship: has_parent_hydride CHEBI:30259 ! 1,3,5-triazine relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:51076 ! antifouling biocide [Term] id: CHEBI:51084 name: inorganic nitrate salt synonym: "inorganic nitrate salts" RELATED [ChEBI:] synonym: "inorganic nitrates" RELATED [ChEBI:] is_a: CHEBI:51082 ! nitrate salt [Term] id: CHEBI:51085 name: organic nitrate salt is_a: CHEBI:51082 ! nitrate salt [Term] id: CHEBI:51086 name: chemical role def: "A role played by the molecular entity or part thereof within a chemical context." [] is_a: CHEBI:50906 ! role [Term] id: CHEBI:51087 name: protecting group def: "A group that is introduced into a molecule by chemical modification of a functional group in order to obtain chemoselectivity in a subsequent chemical reaction." [] synonym: "groupe protecteur" RELATED [ChEBI:] synonym: "protective group" RELATED [ChEBI:] synonym: "Schutzgruppe" RELATED [ChEBI:] synonym: "Schutzgruppen" RELATED [ChEBI:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:51088 name: trimethylsilyl group synonym: "C3H9Si" RELATED FORMULA [ChEBI:] synonym: "TMS group" RELATED [ChEBI:] synonym: "trimethylsilyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33478 ! organosilyl group relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51089 name: triisopropylsilyl group synonym: "C9H21Si" RELATED FORMULA [ChEBI:] synonym: "TIPS group" RELATED [ChEBI:] synonym: "tri(propan-2-yl)silyl" RELATED [IUPAC:] synonym: "triisopropylsilyl" RELATED [IUPAC:] synonym: "tris(1-methylethyl)silyl" RELATED [IUPAC:] synonym: "tris(propan-2-yl)silyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33478 ! organosilyl group relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:510891 name: 4-\{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide alt_id: CHEBI:47502 is_a: CHEBI:24828 ! indoles is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:47857 ! ureas is_a: CHEBI:48588 ! aminopiperidine is_a: CHEBI:48592 ! piperidinecarboxamide [Term] id: CHEBI:51090 name: tert-butyldiphenylsilyl group synonym: "C16H19Si" RELATED FORMULA [ChEBI:] synonym: "TBDPS group" RELATED [ChEBI:] synonym: "tert-butyl(diphenyl)silyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33478 ! organosilyl group relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51091 name: tert-butyldimethylsilyl group synonym: "C6H15Si" RELATED FORMULA [ChEBI:] synonym: "TBDMS group" RELATED [ChEBI:] synonym: "tert-butyl(dimethyl)silyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33478 ! organosilyl group relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51093 name: 2-(trimethylsilyl)ethoxymethyl group synonym: "[2-(trimethylsilyl)ethoxy]methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15OSi" RELATED FORMULA [ChEBI:] synonym: "SEM group" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51094 name: tosyl group synonym: "(4-methylphenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-methylphenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O2S" RELATED FORMULA [ChEBI:] synonym: "p-tolylsulfonyl" RELATED [ChEBI:] synonym: "p-tolylsulfonyl group" RELATED [ChEBI:] synonym: "Ts group" RELATED [ChEBI:] is_a: CHEBI:51100 ! sulfonyl groups relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51095 name: 4,4'-dimethoxytriphenylmethyl group synonym: "4,4'-dimethoxytrityl group" RELATED [ChEBI:] synonym: "bis(4-methoxyphenyl)(phenyl)methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19O2" RELATED FORMULA [ChEBI:] synonym: "DMT group" RELATED [ChEBI:] synonym: "DMTr group" RELATED [ChEBI:] is_a: CHEBI:33452 ! benzylic group relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51097 name: benzyloxycarbonyl group alt_id: CHEBI:41398 alt_id: CHEBI:51096 def: "An organyl group of formula -COOCH2Ph." [] synonym: "(benzyloxy)carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carbobenzoxy" RELATED [ChEBI:] synonym: "CARBOBENZOXY GROUP" RELATED [PDBeChem:] synonym: "carbobenzyloxy" RELATED [ChEBI:] synonym: "carbobenzyloxy group" RELATED [ChEBI:] synonym: "Cbz" RELATED [JCBN:] synonym: "Cbz group" RELATED [ChEBI:] synonym: "Z" RELATED [JCBN:] synonym: "Z group" RELATED [ChEBI:] xref: PDBeChem:CBZ "PDBeChem" is_a: CHEBI:33249 ! organyl group relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51098 name: motesanib def: "A pyridinecarboxamide that has formula C22H23N5O." [] synonym: "C22H23N5O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)/f/h25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=RAHBGWKEPAQNFF-JJFURXLTCH" RELATED InChIKey [ChEBI:] synonym: "N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-3-pyridinecarboxamide" RELATED [ChemIDplus:] synonym: "N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:453562-69-1 "CAS Registry Number" is_a: CHEBI:25529 ! pyridinecarboxamide [Term] id: CHEBI:510988 name: N-\{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide alt_id: CHEBI:44095 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46909 ! pyrimidylpyridine [Term] id: CHEBI:51099 name: selegiline(1+) def: "A phenethylamine alkaloid that has formula C13H18N." [] synonym: "[H][N+](C)(CC#C)C(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C13H18N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/fC13H18N/h14H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEZLKOACVSPNER-LXCFBKGMCT" RELATED InChIKey [ChEBI:] synonym: "N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38605 ! phenethylamine alkaloid relationship: is_conjugate_acid_of CHEBI:50217 ! selegiline [Term] id: CHEBI:51100 name: sulfonyl groups def: "Groups containing a sulfur atom doubly-bonded to two oxygen atoms." [] is_a: CHEBI:24433 ! group [Term] id: CHEBI:51101 name: brosyl group synonym: "(4-bromophenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-bromophenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Bs group" RELATED [ChEBI:] synonym: "C6H4BrO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:51100 ! sulfonyl groups relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51102 name: nosyl group synonym: "(4-nitrophenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-nitrophenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO4S" RELATED FORMULA [ChEBI:] synonym: "Ns group" RELATED [ChEBI:] is_a: CHEBI:51100 ! sulfonyl groups relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:51103 name: Fluo-4 def: "A xanthene dye that has formula C36H30F2N2O13." [] synonym: "C36H30F2N2O13" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)C3=C4C=C(F)C(=O)C=C4Oc5cc(O)c(F)cc35)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/f/h43,45,47,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUVXYXNWSVIOSJ-VXANVLNBCA" RELATED InChIKey [ChEBI:] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51104 name: Fluo-5F def: "A xanthene dye that has formula C35H27F3N2O13." [] synonym: "C35H27F3N2O13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H27F3N2O13/c36-18-2-4-24(40(15-33(47)48)16-34(49)50)30(8-18)52-6-5-51-29-7-17(1-3-23(29)39(13-31(43)44)14-32(45)46)35-19-9-21(37)25(41)11-27(19)53-28-12-26(42)22(38)10-20(28)35/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/f/h43,45,47,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=PITMCSLKSXHPOA-VXANVLNBCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)C3=C4C=C(F)C(=O)C=C4Oc5cc(O)c(F)cc35" RELATED SMILES [ChEBI:] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-fluorophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51105 name: Fluo-5N def: "A xanthene dye that has formula C35H27F2N3O15." [] synonym: "C35H27F2N3O15" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H27F2N3O15/c36-21-9-19-27(11-25(21)41)55-28-12-26(42)22(37)10-20(28)35(19)17-1-3-23(38(13-31(43)44)14-32(45)46)29(7-17)53-5-6-54-30-8-18(40(51)52)2-4-24(30)39(15-33(47)48)16-34(49)50/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/f/h43,45,47,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=DFCRUBKUVOJCOV-VXANVLNBCZ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)N(=O)=O)C3=C4C=C(F)C(=O)C=C4Oc5cc(O)c(F)cc35" RELATED SMILES [ChEBI:] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-nitrophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51106 name: Fluo-4FF def: "A xanthene dye that has formula C35H26F4N2O13." [] synonym: "C35H26F4N2O13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H26F4N2O13/c36-19-2-4-23(41(14-31(48)49)15-32(50)51)35(34(19)39)53-6-5-52-28-7-16(1-3-22(28)40(12-29(44)45)13-30(46)47)33-17-8-20(37)24(42)10-26(17)54-27-11-25(43)21(38)9-18(27)33/h1-4,7-11,42H,5-6,12-15H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)/f/h44,46,48,50H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWUGLXXRIOWFGX-JPUGZVQECM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc2c(F)c(F)ccc2N(CC(O)=O)CC(O)=O)C3=C4C=C(F)C(=O)C=C4Oc5cc(O)c(F)cc35" RELATED SMILES [ChEBI:] synonym: "{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-3,4-difluorophenyl](carboxymethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51107 name: 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene def: "A BODIPY compound that has formula C9H7BF2N2." [] synonym: "BODIPY" RELATED [ChEBI:] synonym: "C9H7BF2N2" RELATED FORMULA [ChEBI:] synonym: "difluoro{2-[(2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrolato-kappaN}boron" EXACT IUPAC_NAME [IUPAC:] synonym: "F[B-]1(F)n2cccc2C=C3C=CC=[N+]13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7BF2N2/c11-10(12)13-5-1-3-8(13)7-9-4-2-6-14(9)10/h1-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GUHHEAYOTAJBPT-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:8139995 "Beilstein Registry Number" xref: Gmelin:1746256 "Gmelin Registry Number" is_a: CHEBI:51108 ! BODIPY compound [Term] id: CHEBI:51108 name: BODIPY compound def: "A compound that contains a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton." [] synonym: "BODIPY compounds" RELATED [ChEBI:] is_a: CHEBI:51109 ! 4-bora-3a,4a-diaza-s-indacene [Term] id: CHEBI:51109 name: 4-bora-3a,4a-diaza-s-indacene def: "Molecules that contain a 4-bora-3a,4a-diaza-s-indacene skeleton." [] synonym: "4-bora-3a,4a-diaza-s-indacenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:36749 ! dipyrrins [Term] id: CHEBI:51110 name: copper(2+) sulfide def: "A copper sulfide that has formula CuS." [] synonym: "[S--].[Cu++]" RELATED SMILES [ChEBI:] synonym: "copper monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "copper sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "copper sulphide" RELATED [ChemIDplus:] synonym: "copper(2+) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "cupric sulfide" RELATED [ChemIDplus:] synonym: "CuS" RELATED [IUPAC:] synonym: "CuS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cu.S/q+2;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMZSGWSJDCOLKM-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Kupfer(II)-sulfid" RELATED [ChEBI:] synonym: "monocopper monosulfide" RELATED [ChemIDplus:] xref: ChemIDplus:1317-40-4 "CAS Registry Number" xref: Gmelin:13690 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1317-40-4 "CAS Registry Number" is_a: CHEBI:51111 ! copper sulfide [Term] id: CHEBI:51111 name: copper sulfide def: "Compounds with the general formula CuxSy." [] synonym: "copper sulfides" RELATED [ChEBI:] synonym: "copper sulphides" RELATED [ChEBI:] is_a: CHEBI:23377 ! copper molecular entity [Term] id: CHEBI:51112 name: 3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde def: "A diamine that has formula C11H19N5OS." [] synonym: "3-{[4-(tert-butylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)CCNc1nc(NC(C)(C)C)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "C11H19N5OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H19N5OS/c1-11(2,3)16-9-13-8(12-6-5-7-17)14-10(15-9)18-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)/f/h12,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDHRLUOJUPMUQM-KSKJGAJJCP" RELATED InChIKey [ChEBI:] synonym: "M2" RELATED [ChEBI:] is_a: CHEBI:23666 ! diamine relationship: has_parent_hydride CHEBI:30259 ! 1,3,5-triazine relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:51076 ! antifouling biocide [Term] id: CHEBI:51113 name: covellite synonym: "Covellin" RELATED [ChEBI:] synonym: "covelline" RELATED [ChemIDplus:] synonym: "Covellit" RELATED [ChEBI:] synonym: "CuS" RELATED FORMULA [ChEBI:] xref: ChemIDplus:19138-68-2 "CAS Registry Number" xref: Gmelin:147884 "Gmelin Registry Number" is_a: CHEBI:46717 ! sulfide mineral is_a: CHEBI:51110 ! copper(2+) sulfide [Term] id: CHEBI:51114 name: copper(1+) sulfide def: "A copper sulfide that has formula Cu2S." [] synonym: "[S--].[Cu+].[Cu+]" RELATED SMILES [ChEBI:] synonym: "copper(1+) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(I) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu2S" RELATED FORMULA [ChEBI:] synonym: "cuprasulfide" RELATED [ChemIDplus:] synonym: "cuprous sulfide" RELATED [ChemIDplus:] synonym: "dicopper monosulfide" RELATED [ChemIDplus:] synonym: "dicopper sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "dicopper sulphide" RELATED [ChemIDplus:] synonym: "InChI=1/2Cu.S/q2*+1;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AQMRBJNRFUQADD-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Kupfer(I)-sulfid" RELATED [ChEBI:] xref: ChemIDplus:22205-45-4 "CAS Registry Number" xref: Gmelin:9318 "Gmelin Registry Number" xref: NIST Chemistry WebBook:22205-45-4 "CAS Registry Number" is_a: CHEBI:51111 ! copper sulfide [Term] id: CHEBI:51115 name: copper(2+) sulfide nanotube synonym: "copper sulfide nanotube" RELATED [ChEBI:] synonym: "copper(II) sulfide nanotube" RELATED [ChEBI:] synonym: "CuS" RELATED FORMULA [ChEBI:] synonym: "CuS nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube is_a: CHEBI:51110 ! copper(2+) sulfide [Term] id: CHEBI:51116 name: chalcocite synonym: "calcocita" RELATED [ChEBI:] synonym: "calcosina" RELATED [ChEBI:] synonym: "calcosita" RELATED [ChEBI:] synonym: "chalcosine" RELATED [ChEBI:] synonym: "Chalkosin" RELATED [ChEBI:] synonym: "Cu2S" RELATED FORMULA [ChEBI:] synonym: "Kupferglanz" RELATED [ChEBI:] synonym: "Kupferglas" RELATED [ChEBI:] xref: ChemIDplus:21112-20-9 "CAS Registry Number" xref: Gmelin:15051 "Gmelin Registry Number" is_a: CHEBI:51114 ! copper(1+) sulfide [Term] id: CHEBI:51117 name: nanocage def: "A hollow nanoparticle." [] synonym: "nanocages" RELATED [ChEBI:] is_a: CHEBI:33640 ! polycyclic cage is_a: CHEBI:50803 ! nanoparticle [Term] id: CHEBI:51118 name: indacene synonym: "C12H8" RELATED FORMULA [ChEBI:] is_a: CHEBI:37089 ! ortho-fused tricyclic hydrocarbon is_a: CHEBI:46834 ! indacenes [Term] id: CHEBI:51119 name: tricyclic hydrocarbon synonym: "tricyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33666 ! polycyclic hydrocarbon [Term] id: CHEBI:51120 name: ortho- and peri-fused tricyclic hydrocarbon synonym: "ortho- and peri-fused tricyclic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:51119 ! tricyclic hydrocarbon [Term] id: CHEBI:51121 name: fluorescent dye synonym: "fluorescent dyes" RELATED [ChEBI:] is_a: CHEBI:37958 ! dye [Term] id: CHEBI:51122 name: 4,4-difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene def: "A BODIPY dye that has formula C19H18BF2IN2." [] synonym: "C19H18BF2IN2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)n2c1C(c3ccc(I)cc3)=C4C(C)=CC(C)=[N+]4[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(24,21)22/h5-10H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VPZZHCAOEMWMSI-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "{2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)(4-iodophenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8442817 "Beilstein Registry Number" is_a: CHEBI:51123 ! BODIPY dye [Term] id: CHEBI:51123 name: BODIPY dye def: "A dye molecule that contains a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton." [] synonym: "BODIPY dyes" RELATED [ChEBI:] is_a: CHEBI:51108 ! BODIPY compound relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:51124 name: 4,4-difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene def: "A BODIPY dye that has formula C19H19BF2N2." [] synonym: "C19H19BF2N2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)n2c1C(c3ccccc3)=C4C(C)=CC(C)=[N+]4[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H19BF2N2/c1-12-10-14(3)23-18(12)17(16-8-6-5-7-9-16)19-13(2)11-15(4)24(19)20(23,21)22/h5-11H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QFNRXPJMRSOECW-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "{2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)(phenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8791276 "Beilstein Registry Number" is_a: CHEBI:51123 ! BODIPY dye [Term] id: CHEBI:51125 name: s-indacenes def: "Molecular entities containing an s-indacene skeleton." [] is_a: CHEBI:46834 ! indacenes [Term] id: CHEBI:51126 name: as-indacenes def: "Molecular entities containing an as-indacene skeleton." [] is_a: CHEBI:46834 ! indacenes [Term] id: CHEBI:51128 name: acamprosate(1-) def: "An organosulfonate oxoanion that has formula C5H10NO4S." [] synonym: "3-acetamidopropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1/fC5H10NO4S/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFCGFAGUEYAMAO-JWERHVEJCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion [Term] id: CHEBI:51129 name: nitrohydrocarbon synonym: "nitrohydrocarbons" RELATED [ChEBI:] is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:51130 name: nitroolefin synonym: "nitroolefins" RELATED [ChEBI:] is_a: CHEBI:51129 ! nitrohydrocarbon [Term] id: CHEBI:51131 name: nitroethene def: "A nitroalkene that has formula C2H3NO2." [] synonym: "C2H3NO2" RELATED FORMULA [ChEBI:] synonym: "C=CN(=O)=O" RELATED SMILES [ChEBI:] synonym: "CH2=CHNO2" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H3NO2/c1-2-3(4)5/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RPMXALUWKZHYOV-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "nitroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "nitroethylene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1209274 "Beilstein Registry Number" xref: ChemIDplus:3638-64-0 "CAS Registry Number" xref: Gmelin:130431 "Gmelin Registry Number" xref: NIST Chemistry WebBook:3638-64-0 "CAS Registry Number" is_a: CHEBI:50376 ! nitroalkene [Term] id: CHEBI:51132 name: nitroarene synonym: "nitroarenes" RELATED [ChEBI:] is_a: CHEBI:51129 ! nitrohydrocarbon [Term] id: CHEBI:51133 name: poly(acrylic acid) synonym: "(C3H4O2)n" RELATED FORMULA [ChEBI:] synonym: "PAA" RELATED [ChEBI:] synonym: "poly(1-carboxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyacrylic acid" RELATED [ChemIDplus:] synonym: "Polyacrylsaeure" RELATED [ChEBI:] synonym: "Polyakrylsaeure" RELATED [ChEBI:] xref: Beilstein:8187762 "Beilstein Registry Number" xref: ChemIDplus:9003-01-4 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-01-4 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:51134 name: acrylic polymer def: "A polymer prepared from acrylic acid or a derivative of acrylic acid." [] synonym: "acrylate polymer" RELATED [ChEBI:] synonym: "poly(acrylic)s" RELATED [ChEBI:] synonym: "poly(acrylics)" RELATED [ChEBI:] synonym: "polyacrylate" RELATED [ChEBI:] synonym: "polyacrylates" RELATED [ChEBI:] synonym: "polyacrylic" RELATED [ChEBI:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:51135 name: poly(acrylamide) def: "A polymer compposed of repeating 1-carbamoylethylene units." [] synonym: "(C3H5NO)n" RELATED FORMULA [ChEBI:] synonym: "acrylamide homopolymer" RELATED [ChemIDplus:] synonym: "acrylamide polymer" RELATED [ChemIDplus:] synonym: "PAAm" RELATED [ChEBI:] synonym: "PAM" RELATED [ChemIDplus:] synonym: "poly(1-carbamoylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-propenamide)" RELATED [ChemIDplus:] synonym: "poly(acrylamide)" EXACT [NIST Chemistry WebBook:] synonym: "Polyacrylamid" RELATED [ChEBI:] synonym: "Polyakrylamid" RELATED [ChEBI:] xref: Beilstein:8193252 "Beilstein Registry Number" xref: ChemIDplus:9003-05-8 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-05-8 "CAS Registry Number" is_a: CHEBI:53656 ! polyacrylamide [Term] id: CHEBI:51137 name: mianserin alt_id: CHEBI:100573 def: "A dibenzoazepine that has formula C18H20N2." [] synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine" RELATED [ChemIDplus:] synonym: "2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N2" RELATED FORMULA [ChemIDplus:] synonym: "CN1CCN2C(C1)c3ccccc3Cc4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UEQUQVLFIPOEMF-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "mianserin" RELATED INN [WHO MedNet:] synonym: "mianserina" RELATED INN [WHO MedNet:] synonym: "mianserine" RELATED INN [WHO MedNet:] synonym: "mianserinum" RELATED INN [WHO MedNet:] xref: Beilstein:755346 "Beilstein Registry Number" xref: ChemIDplus:24219-97-4 "CAS Registry Number" xref: DrugBank:DB06148 "DrugBank" xref: Patent:NL6603256 "Patent" xref: Patent:US3534041 "Patent" is_a: CHEBI:47804 ! dibenzoazepine relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:35678 ! histamine agonist relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:51138 name: 1-naphthyl group synonym: "C10H7" RELATED FORMULA [ChEBI:] synonym: "naphthalen-1-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51140 ! naphthyl group [Term] id: CHEBI:51139 name: 2-naphthyl group synonym: "C10H7" RELATED FORMULA [ChEBI:] synonym: "naphthalen-2-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51140 ! naphthyl group [Term] id: CHEBI:51140 name: naphthyl group synonym: "C10H7" RELATED FORMULA [ChEBI:] synonym: "naphthalenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33338 ! aryl group [Term] id: CHEBI:51141 name: alfuzosin alt_id: CHEBI:133667 def: "A tetrahydrofuranol that has formula C19H27N5O4." [] synonym: "alfuzosin" RELATED INN [WHO MedNet:] synonym: "alfuzosina" RELATED INN [WHO MedNet:] synonym: "alfuzosine" RELATED INN [WHO MedNet:] synonym: "alfuzosinum" RELATED INN [WHO MedNet:] synonym: "C19H27N5O4" RELATED FORMULA [KEGG DRUG:] synonym: "COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)/f/h21H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNMJYKCGWZFFKR-YVLNATIJCY" RELATED InChIKey [ChEBI:] synonym: "N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:81403-80-7 "CAS Registry Number" xref: DrugBank:DB00346 "DrugBank" xref: KEGG DRUG:D07124 "KEGG DRUG" xref: Patent:DE2904445 "Patent" xref: Patent:US4315007 "Patent" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38530 ! quinazolines is_a: CHEBI:47017 ! tetrahydrofuranol relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist [Term] id: CHEBI:51142 name: amino groups synonym: "amine groups" RELATED [ChEBI:] is_a: CHEBI:51144 ! nitrogen group [Term] id: CHEBI:51143 name: nitrogen molecular entity alt_id: CHEBI:25556 alt_id: CHEBI:7594 synonym: "nitrogen compounds" RELATED [ChEBI:] synonym: "nitrogen molecular entities" RELATED [ChEBI:] synonym: "Nitrogenous compounds" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06061 "KEGG COMPOUND" is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:25555 ! nitrogen atom [Term] id: CHEBI:51144 name: nitrogen group synonym: "nitrogen group" EXACT [ChEBI:] synonym: "nitrogen groups" RELATED [ChEBI:] synonym: "nitrogen-containing group" RELATED [ChEBI:] synonym: "nitrogenous group" RELATED [ChEBI:] is_a: CHEBI:24433 ! group [Term] id: CHEBI:51145 name: secondary amino group synonym: "HNR" RELATED FORMULA [ChEBI:] synonym: "secondary amine group" RELATED [ChEBI:] is_a: CHEBI:51142 ! amino groups [Term] id: CHEBI:51146 name: tertiary amino group synonym: "NR2" RELATED FORMULA [ChEBI:] synonym: "tertiary amine group" RELATED [ChEBI:] is_a: CHEBI:51142 ! amino groups [Term] id: CHEBI:51147 name: pramipexole hydrochloride synonym: "[H+].[H+].O.[Cl-].[Cl-].CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1/fC10H17N3S.2Cl.H2O.2H/h11H2;2*1h;;;/q;2*-1;;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=APVQOOKHDZVJEX-VNBKSWFIDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:51148 ! pramipexole hydrochloride anhydrous relationship: has_part CHEBI:8356 ! pramipexole [Term] id: CHEBI:51148 name: pramipexole hydrochloride anhydrous def: "A hydrochloride that has formula C10H17N3S.2ClH." [] synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[Cl-].[Cl-].CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "C10H17N3S.2ClH" RELATED FORMULA [ChemIDplus:] synonym: "C10H19Cl2N3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1/fC10H17N3S.2Cl.2H/h11H2;2*1h;;/q;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMNWXHSYPXQFSK-ZVVSYCDQDO" RELATED InChIKey [ChEBI:] synonym: "Pramipexole dihydrochloride" RELATED [ChemIDplus:] xref: Beilstein:6491969 "Beilstein Registry Number" xref: ChemIDplus:104632-25-9 "CAS Registry Number" xref: DrugBank:DB00413 "DrugBank" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8356 ! pramipexole [Term] id: CHEBI:51149 name: xanthones def: "Molecular entities that contain a xanthone skeleton." [] is_a: CHEBI:38835 ! xanthenes is_a: CHEBI:3992 ! cyclic ketone [Term] id: CHEBI:5115 name: monofluorobenzene alt_id: CHEBI:116638 def: "A fluorobenzene that has formula C6H5F." [] synonym: "C6H5F" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Fluorbenzol" RELATED [ChEBI:] synonym: "Fluorobenzene" RELATED [KEGG COMPOUND:] synonym: "fluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYLWMHQQBFSUBP-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "monofluorobenzene" EXACT [NIST Chemistry WebBook:] synonym: "phenyl fluoride" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1236623 "Beilstein Registry Number" xref: ChemIDplus:462-06-6 "CAS Registry Number" xref: Gmelin:49856 "Gmelin Registry Number" xref: KEGG COMPOUND:462-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C11272 "KEGG COMPOUND" xref: NIST Chemistry WebBook:462-06-6 "CAS Registry Number" is_a: CHEBI:35496 ! fluorobenzene [Term] id: CHEBI:51150 name: ylide def: "A compound in which an anionic site Y(-) (originally on carbon, but now including other atoms) is attached directly to a heteroatom X(+) (usually nitrogen, phosphorus or sulfur) carrying a formal positive charge." [] synonym: "iluro" RELATED [IUPAC:] synonym: "iluros" RELATED [IUPAC:] synonym: "Ylid" RELATED [ChEBI:] synonym: "ylides" RELATED [ChEBI:] synonym: "ylure" RELATED [IUPAC:] synonym: "ylures" RELATED [IUPAC:] is_a: CHEBI:51151 ! dipolar compound [Term] id: CHEBI:51151 name: dipolar compound is_a: CHEBI:25367 ! molecule [Term] id: CHEBI:51152 name: nitrogen ylide def: "A compound where a formally positive nitrogen atom is bound to a formally negative carbon atom." [] synonym: "iluro de nitrogeno" RELATED [IUPAC:] synonym: "iluros de nitrogeno" RELATED [IUPAC:] synonym: "nitrogen ylide" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "ylure d'azote" RELATED [IUPAC:] synonym: "ylures d'azote" RELATED [IUPAC:] is_a: CHEBI:51150 ! ylide [Term] id: CHEBI:51153 name: phosphorus ylide def: "A compound where a formally positive phosphorus atom is bound to a formally negative carbon atom." [] synonym: "iluro de fosforo" RELATED [IUPAC:] synonym: "iluros de fosforo" RELATED [IUPAC:] synonym: "phosphorus ylide" EXACT IUPAC_NAME [IUPAC:] synonym: "ylure de phosphore" RELATED [IUPAC:] is_a: CHEBI:51150 ! ylide [Term] id: CHEBI:51154 name: phosphonium ylide def: "Compounds having the structure R3P(+)-C(-)R2 <-> R3P=CR2, where the phosphorus atom is bonded to four separate atoms." [] synonym: "iluro de fosfonio" RELATED [IUPAC:] synonym: "iluros de fosfonio" RELATED [IUPAC:] synonym: "phosphonium ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "ylure de phosphonium" RELATED [IUPAC:] is_a: CHEBI:51153 ! phosphorus ylide [Term] id: CHEBI:51155 name: oxygen ylide def: "A compound where a formally positive oxygen atom is bound to a formally negative atom." [] synonym: "iluro de oxigeno" RELATED [IUPAC:] synonym: "iluros de oxigeno" RELATED [IUPAC:] synonym: "oxygen ylide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "ylure d'oxygene" RELATED [IUPAC:] is_a: CHEBI:51150 ! ylide [Term] id: CHEBI:51156 name: sulfur ylide def: "A compound where a formally positive sulfur atom is bound to a formally negative carbon atom." [] synonym: "iluro de azufre" RELATED [IUPAC:] synonym: "iluros de azufre" RELATED [IUPAC:] synonym: "sulfur ylide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "ylure de soufre" RELATED [IUPAC:] is_a: CHEBI:51150 ! ylide [Term] id: CHEBI:51157 name: brimonidine tartrate def: "A tartrate that has formula C15H16BrN5O6." [] synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline D-tartrate (1:1)" RELATED [ChemIDplus:] synonym: "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine (2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].O[C@@H]([C@H](O)C([O-])=O)C([O-])=O.Brc1c(NC2=NCCN2)ccc3nccnc13" RELATED SMILES [ChEBI:] synonym: "Alphagan P" RELATED BRAND_NAME [ChemIDplus:] synonym: "Brominide tartrate" RELATED [ChemIDplus:] synonym: "C11H10BrN5.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "C15H16BrN5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1/fC11H10BrN5.C4H4O6.2H/h15,17H;;;/q;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QZHBYNSSDLTCRG-RGRMQYJJDA" RELATED InChIKey [ChEBI:] xref: Beilstein:8885103 "Beilstein Registry Number" xref: ChemIDplus:79570-19-7 "CAS Registry Number" xref: DrugBank:DB00484 "DrugBank" xref: KEGG DRUG:D02076 "KEGG DRUG" is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:3175 ! brimonidine [Term] id: CHEBI:51158 name: ammonium ylide def: "A 1,2-dipolar compound of general structure R3N(+)-C(-)R2." [] synonym: "[*][N+]([*])([*])[C-]([*])[*]" RELATED SMILES [ChEBI:] synonym: "ammonium ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "iluro de amina" RELATED [IUPAC:] synonym: "iluro de amonio" RELATED [IUPAC:] synonym: "iluros de amina" RELATED [IUPAC:] synonym: "iluros de amonio" RELATED [IUPAC:] synonym: "ylure d'amine" RELATED [IUPAC:] synonym: "ylure d'ammonium" RELATED [IUPAC:] is_a: CHEBI:51152 ! nitrogen ylide [Term] id: CHEBI:51159 name: azomethine ylide def: "A 1,3-dipolar compound having the structure R2C(-)-N(+)(R)=CR2 <-> R2C=N(+)(R)-C(-)R2." [] synonym: "[*][C-]([*])[N+](\\[*])=C(\\[*])[*]" RELATED SMILES [ChEBI:] synonym: "azomethine ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "iluro de azometina" RELATED [IUPAC:] synonym: "iluros de azometina" RELATED [IUPAC:] synonym: "ylure d'azomethine" RELATED [IUPAC:] is_a: CHEBI:51152 ! nitrogen ylide [Term] id: CHEBI:51160 name: carbonyl ylide def: "A 1,3-dipolar compound having the structure: R2C=O(+)-C(-)R2 <-> R2C(+)-O-C(-)R2." [] synonym: "carbonyl ylides" EXACT IUPAC_NAME [IUPAC:] synonym: "iluro de carbonilo" RELATED [IUPAC:] synonym: "iluros de carbonilo" RELATED [IUPAC:] synonym: "ylure de carbonyle" RELATED [IUPAC:] is_a: CHEBI:51162 ! oxonium ylide [Term] id: CHEBI:51161 name: dexpropranolol hydrochloride def: "A hydrochloride that has formula C16H21NO2.HCl." [] synonym: "(+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CC(C)NC[C@@H](O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "D-Propranolol hydrochloride" RELATED [ChemIDplus:] synonym: "Dexpropranolol HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/t14-;/m1./s1/fC16H21NO2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRUPTIKESYGQW-ARWIFYIJDL" RELATED InChIKey [ChEBI:] xref: Beilstein:5780491 "Beilstein Registry Number" xref: Beilstein:5780493 "Beilstein Registry Number" xref: ChemIDplus:13071-11-9 "CAS Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: KEGG DRUG:D03729 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8736 ! (R)-(+)-propranolol [Term] id: CHEBI:51162 name: oxonium ylide is_a: CHEBI:51155 ! oxygen ylide [Term] id: CHEBI:51163 name: carbonyl imide def: "A 1,3-dipolar compound having the structure: R2C=O(+)-N(-)-R <-> R2C(+)-O-N(-)-R." [] synonym: "carbonyl imides" EXACT IUPAC_NAME [IUPAC:] synonym: "imidas de carbonilo" RELATED [IUPAC:] synonym: "imides de carbonyle" RELATED [IUPAC:] is_a: CHEBI:51162 ! oxonium ylide [Term] id: CHEBI:51164 name: lisuride alt_id: CHEBI:363558 def: "A monocarboxylic acid amide that has formula C20H26N4O." [] synonym: "1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:] synonym: "C20H26N4O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKRGVLQUQGGVSM-WPXWUSHPDR" RELATED InChIKey [ChEBI:] synonym: "lisurida" RELATED INN [WHO MedNet:] synonym: "lisuride" RELATED INN [WHO MedNet:] synonym: "lisuride" RELATED INN [ChemIDplus:] synonym: "lisuridum" RELATED INN [WHO MedNet:] synonym: "N'-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea" RELATED [ChemIDplus:] xref: Beilstein:4716660 "Beilstein Registry Number" xref: ChemIDplus:18016-80-3 "CAS Registry Number" xref: DrugBank:DB00589 "DrugBank" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_parent_hydride CHEBI:38484 ! ergoline relationship: has_role CHEBI:35941 ! serotonergic agonist relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:51065 ! dopamine agonist [Term] id: CHEBI:51165 name: carbonyl oxide def: "A 1,3-dipolar compound having the structure: R2C(-)-O(+)=O <-> R2C=O(+)-O(-)." [] synonym: "carbonyl oxides" EXACT IUPAC_NAME [IUPAC:] synonym: "compose peroxo" RELATED [IUPAC:] synonym: "compuestos peroxo" RELATED [IUPAC:] synonym: "oxidos de carbonilo" RELATED [IUPAC:] synonym: "oxyde de carbonyle" RELATED [IUPAC:] synonym: "oxydes de carbonyle" RELATED [IUPAC:] synonym: "peroxo compounds" RELATED [IUPAC:] is_a: CHEBI:51162 ! oxonium ylide [Term] id: CHEBI:51166 name: Wittig reagent def: "A role played by a phosphonium ylide in a Wittig reaction." [] synonym: "reactif de Wittig" RELATED [IUPAC:] synonym: "reactivo de Wittig" RELATED [IUPAC:] synonym: "reactivos de Wittig" RELATED [IUPAC:] synonym: "Wittig reagents" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:51167 name: polysilsesquioxane is_a: CHEBI:48138 ! siloxane [Term] id: CHEBI:51168 name: silsesquioxane cage is_a: CHEBI:33640 ! polycyclic cage [Term] id: CHEBI:51169 name: octasilsesquioxane cage def: "A silsesquioxane cage that has formula H8O12Si8." [] synonym: "[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O4)O5" RELATED SMILES [ChEBI:] synonym: "H8O12Si8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H8O12Si8/c1-13-2-15-6-17-4-14(1)5-18-7-16(3-13)9-19(8-15)12-20(10-17)11-18/h13-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=POPVULPQMGGUMJ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "pentacyclo[9.5.1.1(3,9).1(5,15).1(7,13)]octasiloxane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:409771 "Gmelin Registry Number" is_a: CHEBI:51168 ! silsesquioxane cage [Term] id: CHEBI:51170 name: tetrasilsesquioxane cage def: "A silsesquioxane cage that has formula H4O6Si4." [] synonym: "[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]([H])(O2)O3" RELATED SMILES [ChEBI:] synonym: "H4O6Si4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4O6Si4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVSSUSBPDDJISF-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "tricyclo[3.3.1.1(3,7)]tetrasiloxane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1125577 "Gmelin Registry Number" is_a: CHEBI:51168 ! silsesquioxane cage [Term] id: CHEBI:51171 name: hexasilsesquioxane cage def: "A silsesquioxane cage that has formula H6O9Si6." [] synonym: "[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]4([H])O[Si]([H])(O2)O[Si]([H])(O3)O4" RELATED SMILES [ChEBI:] synonym: "H6O9Si6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H6O9Si6/c1-10-4-12-2-13-5-11(1)7-15(9-13)3-14(6-10)8-12/h10-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCAMXFIJXPLMPH-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "tetracyclo[5.5.1.1(3,11).1(5,9)]hexasiloxane" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1128067 "Gmelin Registry Number" is_a: CHEBI:51168 ! silsesquioxane cage [Term] id: CHEBI:51172 name: decasilsesquioxane cage synonym: "[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]5([H])O[Si]6([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O6)O[Si]([H])(O4)O5" RELATED SMILES [ChEBI:] synonym: "InChI=1/H10O15Si10/c1-16-6-18-2-19-7-17(1)9-21-3-20(8-16)12-24-5-25(13-21)15-23(11-19)4-22(10-18)14-24/h16-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYEHJNISMFGGMR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:51168 ! silsesquioxane cage [Term] id: CHEBI:51173 name: dextropropoxyphene def: "A propoxyphene that has formula C22H29NO2." [] synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane" RELATED [ChemIDplus:] synonym: "(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-propionyloxybutane" RELATED [ChemIDplus:] synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate" RELATED [ChemIDplus:] synonym: "4-Dimethylamino-3-methyl-1,2-diphenyl-2-propoxybutane" RELATED [ChemIDplus:] synonym: "alpha-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ester" RELATED [ChemIDplus:] synonym: "alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol-propionat" RELATED [ChemIDplus:] synonym: "C22H29NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "d-Propoxyphene" RELATED [ChemIDplus:] synonym: "Destropropossifene" RELATED [ChemIDplus:] synonym: "dextropropoxifeno" RELATED INN [WHO MedNet:] synonym: "Dextropropoxyphen" RELATED [ChemIDplus:] synonym: "dextropropoxyphene" RELATED INN [WHO MedNet:] synonym: "dextropropoxyphene" RELATED INN [ChemIDplus:] synonym: "dextropropoxyphenum" RELATED INN [WHO MedNet:] synonym: "Dextroproxifeno" RELATED [ChemIDplus:] synonym: "InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLMALTXPSGQGBX-GCJKJVERBA" RELATED InChIKey [ChEBI:] xref: Beilstein:3219810 "Beilstein Registry Number" xref: Beilstein:5605276 "Beilstein Registry Number" xref: ChemIDplus:469-62-5 "CAS Registry Number" xref: DrugBank:DB00647 "DrugBank" xref: KEGG DRUG:D07809 "KEGG DRUG" is_a: CHEBI:8497 ! propoxyphene relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50136 ! mu-opioid agonist relationship: is_enantiomer_of CHEBI:51174 ! levopropoxyphene [Term] id: CHEBI:51174 name: levopropoxyphene def: "A propoxyphene that has formula C22H29NO2." [] synonym: "(-)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-(propionyloxy)butane" RELATED [ChemIDplus:] synonym: "(-)-Propoxyphene" RELATED [ChemIDplus:] synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate" RELATED [ChemIDplus:] synonym: "C22H29NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLMALTXPSGQGBX-XMSQKQJNBJ" RELATED InChIKey [ChEBI:] synonym: "l-Propoxyphene" RELATED [ChemIDplus:] synonym: "Levopropossifene" RELATED [ChemIDplus:] synonym: "levopropoxifeno" RELATED INN [WHO MedNet:] synonym: "levopropoxyphene" RELATED INN [WHO MedNet:] synonym: "levopropoxyphenum" RELATED INN [WHO MedNet:] xref: Beilstein:3219811 "Beilstein Registry Number" xref: ChemIDplus:2338-37-6 "CAS Registry Number" is_a: CHEBI:8497 ! propoxyphene relationship: has_role CHEBI:51177 ! antitussive relationship: is_enantiomer_of CHEBI:51173 ! dextropropoxyphene [Term] id: CHEBI:51175 name: organoaluminium compound def: "A compound containing at least one carbon-aluminium bond." [] synonym: "organoaluminium compounds" RELATED [ChEBI:] synonym: "organoaluminum compound" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51176 name: levopropoxyphene napsylate def: "A hydrate that has formula C32H39NO6S." [] synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@](Cc3ccccc3)([C@H](C)CN(C)C)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "C22H29NO2.C10H8O3S.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C32H39NO6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22-;;/m1../s1/fC22H29NO2.C10H7O3S.H2O.H/q;-1;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBKONKCASNNUQD-VKFIMGQZDA" RELATED InChIKey [ChEBI:] synonym: "Levopropoxyphene 2-naphthalenesulfonate hydrate" RELATED [ChemIDplus:] synonym: "Levopropoxyphene napsylate hydrate" RELATED [ChemIDplus:] xref: ChemIDplus:55557-30-7 "CAS Registry Number" xref: KEGG DRUG:D04718 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:51174 ! levopropoxyphene [Term] id: CHEBI:51177 name: antitussive def: "An agents that suppresses cough." [] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:51178 name: levopropoxyphene hydrochloride def: "A hydrochloride that has formula C22H29NO2.HCl." [] synonym: "(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C22H29NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "C22H30ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22-;/m1./s1/fC22H29NO2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMQBBUPJKANITL-MIMCGHHPDC" RELATED InChIKey [ChEBI:] synonym: "L-Propoxyphene hydrochloride" RELATED [ChemIDplus:] synonym: "Levopropoxyphene HCl" RELATED [ChemIDplus:] xref: ChemIDplus:1596-70-9 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51174 ! levopropoxyphene [Term] id: CHEBI:51179 name: dextropropoxyphene napsylate def: "A hydrate that has formula C32H39NO6S." [] synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@@](Cc3ccccc3)([C@H](C)CN(C)C)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "C22H29NO2.C10H8O3S.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C32H39NO6S" RELATED FORMULA [ChEBI:] synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-propionoxybutanenaphthalene-2-sulphonate hydrate" RELATED [ChemIDplus:] synonym: "d-Propoxyphene napsylate hydrate" RELATED [ChemIDplus:] synonym: "InChI=1/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m1../s1/fC22H29NO2.C10H7O3S.H2O.H/q;-1;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBKONKCASNNUQD-SAXHGFAQDM" RELATED InChIKey [ChEBI:] synonym: "Propoxyphene 2-naphthalenesulfonate, d-, monohydrate" RELATED [ChemIDplus:] synonym: "Propoxyphene napsylate, d-, monohydrate" RELATED [ChemIDplus:] xref: ChemIDplus:26570-10-5 "CAS Registry Number" xref: KEGG DRUG:D05632 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:51173 ! dextropropoxyphene [Term] id: CHEBI:5118 name: fluoxetine alt_id: CHEBI:102223 def: "A benzenoid aromatic compound that has formula C17H18F3NO." [] synonym: "(+-)-N-methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-p-tolyl)oxy)propylamine" RELATED [ChemIDplus:] synonym: "(+-)-N-methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine" RELATED [ChemIDplus:] synonym: "C17H18F3NO" RELATED FORMULA [KEGG DRUG:] synonym: "CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "fluoxetina" RELATED INN [ChemIDplus:] synonym: "fluoxetine" RELATED INN [KEGG DRUG:] synonym: "fluoxetine" RELATED INN [ChEBI:] synonym: "fluoxetinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Prozac" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:39914106 "Beilstein Registry Number" xref: ChemIDplus:54910-89-3 "CAS Registry Number" xref: DrugBank:DB00472 "DrugBank" xref: KEGG DRUG:54910-89-3 "CAS Registry Number" xref: KEGG DRUG:D00326 "KEGG DRUG" xref: Patent:DE2500110 "Patent" xref: Patent:US4314081 "Patent" is_a: CHEBI:33836 ! benzenoid aromatic compound relationship: has_functional_parent CHEBI:36810 ! (trifluoromethyl)benzene relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:51180 name: organoberyllium compound def: "A compound containing at least one carbon-beryllium bond." [] synonym: "organoberyllium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51181 name: organocobalt compound def: "A compound containing at least one carbon-cobalt bond." [] synonym: "organocobalt compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51182 name: organocopper compound def: "A compound containing at least one carbon-copper bond." [] synonym: "organocopper compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51183 name: organocadmium compound def: "A compound containing at least one carbon-cadmium bond." [] synonym: "organocadmium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51184 name: organogold compound def: "A compound containing at least one carbon-gold bond." [] synonym: "organogold compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51185 name: organoiron compound def: "A compound containing at least one carbon-iron bond." [] synonym: "organoiron compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51186 name: organolithium compound def: "A compound containing at least one carbon-lithium bond." [] synonym: "organolithium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound is_a: CHEBI:51511 ! lithium coordination entity [Term] id: CHEBI:51187 name: organomagnesium compound def: "A compound containing at least one carbon-magnesium bond." [] synonym: "organomagnesium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51188 name: organonickel compound def: "A compound containing at least one carbon-nickel bond." [] synonym: "organonickel compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51189 name: organopalladium compound def: "A compound containing at least one carbon-palladium bond." [] synonym: "organopalladium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51190 name: organoplatinum compound def: "A compound containing at least one carbon-platinum bond." [] synonym: "organoplatinum compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51191 name: organosilver compound def: "A compound containing at least one carbon-silver bond." [] synonym: "organosilver compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51192 name: organotitanium compound def: "A compound containing at least one carbon-titanium bond." [] synonym: "organotitanium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51193 name: histamine phosphate synonym: "InChI=1/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)/f/h7H;2*1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHIBQGJKHVBLJJ-SSOJCCNLCK" RELATED InChIKey [ChEBI:] synonym: "OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1" RELATED SMILES [ChEBI:] is_a: CHEBI:37853 ! phosphate salt relationship: has_part CHEBI:18295 ! histamine relationship: has_role CHEBI:35678 ! histamine agonist [Term] id: CHEBI:51194 name: oxetenes def: "Compounds containing an oxetene skeleton." [] is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:51195 name: oxetene def: "A member of the oxetenes that has formula C3H4O." [] synonym: "2H-oxete" EXACT IUPAC_NAME [IUPAC:] synonym: "C1OC=C1" RELATED SMILES [ChEBI:] synonym: "C3H4O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4O/c1-2-4-3-1/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CRYATLIDHPPXDV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:4652799 "Beilstein Registry Number" is_a: CHEBI:51194 ! oxetenes [Term] id: CHEBI:51196 name: 2,2,3,4-tetramethyloxetene def: "An oxetene that has formula C7H12O." [] synonym: "2,2,3,4-tetramethyl-2H-oxete" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C)C(C)(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O/c1-5-6(2)8-7(5,3)4/h1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDZUJEFODBVQAU-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:1679892 "Beilstein Registry Number" is_a: CHEBI:51194 ! oxetenes [Term] id: CHEBI:51197 name: calixaromatic def: "A macrocycle composed of aromatic groups." [] synonym: "calixaromatics" RELATED [ChEBI:] is_a: CHEBI:33655 ! aromatic compound is_a: CHEBI:51026 ! macrocycle [Term] id: CHEBI:51198 name: calixarene def: "A macrocycle composed of 1,3-phenylene groups linked by methylene groups. The number of 1,3-phenylene units in the macrocycle is denoted by the " [:n] synonym: "calix[n]arene" RELATED [ChEBI:] synonym: "calix[n]arenes" RELATED [ChEBI:] synonym: "calixarenes" RELATED [ChEBI:] is_a: CHEBI:33658 ! arene is_a: CHEBI:38097 ! calixarenes relationship: has_part CHEBI:35449 ! 1,3-phenylene group [Term] id: CHEBI:51199 name: 5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)calix[4]arene-25,26,27,28-tetrol def: "A substituted calixarene that has formula C60H88O4." [] synonym: "5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H88O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5O)C(C)(C)CC(C)(C)C)c4O)C(C)(C)CC(C)(C)C)c3O)C(C)(C)CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H88O4/c1-53(2,3)33-57(13,14)45-25-37-21-39-27-46(58(15,16)34-54(4,5)6)29-41(50(39)62)23-43-31-48(60(19,20)36-56(10,11)12)32-44(52(43)64)24-42-30-47(59(17,18)35-55(7,8)9)28-40(51(42)63)22-38(26-45)49(37)61/h25-32,61-64H,21-24,33-36H2,1-20H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KCUQVAUQRGDGKP-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:2035735 "Beilstein Registry Number" is_a: CHEBI:51200 ! substituted calixarene [Term] id: CHEBI:512 name: 1,3,4,5-tetracaffeoylquinic acid def: "A carboxylic ester that has formula C43H36O18." [] synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4,5-Tetracaffeoylquinic acid" EXACT [KEGG COMPOUND:] synonym: "C43H36O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1/f/h56H" RELATED InChI [ChEBI:] synonym: "InChIKey=VTHDRBWIVRFQKI-DZJUIHJKDM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@]1(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)\\C=C\\c1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:6952447 "Beilstein Registry Number" xref: KEGG COMPOUND:158364-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C10500 "KEGG COMPOUND" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:16433 ! trans-caffeic acid relationship: has_functional_parent CHEBI:17521 ! (-)-quinic acid [Term] id: CHEBI:5120 name: fluoxymesterone alt_id: CHEBI:477718 def: "An anabolic androgenic steroid that has formula C20H29FO3." [] synonym: "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-4-androster-3-one" RELATED [ChemIDplus:] synonym: "17alpha-Methyl-9alpha-fluoro-11beta-hydroxytesterone" RELATED [ChemIDplus:] synonym: "9-Fluoro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one" RELATED [ChemIDplus:] synonym: "9-fluoro-11beta,17beta-dihydroxy-17alpha-methylandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone" RELATED [ChemIDplus:] synonym: "[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]13F" RELATED SMILES [ChEBI:] synonym: "C20H29FO3" RELATED FORMULA [KEGG DRUG:] synonym: "fluoximesterona" RELATED INN [ChEBI:] synonym: "fluoxymesterone" RELATED INN [ChemIDplus:] synonym: "fluoxymesterone" RELATED INN [ChEBI:] synonym: "fluoxymesteronum" RELATED INN [ChEBI:] synonym: "InChI=1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLRFCQOZQXIBAB-RBZZARIABG" RELATED InChIKey [ChEBI:] synonym: "Testosterone, 9-fluoro-11beta-hydroxy-17-methyl-" RELATED [ChemIDplus:] xref: Beilstein:2008796 "Beilstein Registry Number" xref: ChemIDplus:76-43-7 "CAS Registry Number" xref: DrugBank:DB01185 "DrugBank" xref: KEGG DRUG:D00327 "KEGG DRUG" xref: LIPID MAPS:LMST02020025 "LIPID MAPS instance" xref: Patent:US2813881 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid is_a: CHEBI:50786 ! anabolic androgenic steroid is_a: CHEBI:50830 ! fluorinated steroid relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:51200 name: substituted calixarene synonym: "substituted calixarenes" RELATED [ChEBI:] is_a: CHEBI:38097 ! calixarenes [Term] id: CHEBI:51201 name: 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylcalix[4]arene def: "A substituted calixarene that has formula C40H48." [] synonym: "4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H48" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c2Cc3c(C)cc(C)c(Cc4c(C)cc(C)c(Cc5c(C)cc(C)c(Cc1c2C)c5C)c4C)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H48/c1-21-13-22(2)35-18-36-25(5)15-26(6)39(31(36)11)20-40-28(8)16-27(7)38(32(40)12)19-37-24(4)14-23(3)34(30(37)10)17-33(21)29(35)9/h13-16H,17-20H2,1-12H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LGEIYNNFQMAPMD-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:2550536 "Beilstein Registry Number" is_a: CHEBI:51200 ! substituted calixarene [Term] id: CHEBI:51202 name: calix[4]arene def: "A calixarene that has formula C28H24." [] synonym: "C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc1c5)c4)c3)c2" RELATED SMILES [ChEBI:] synonym: "C28H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H24/c1-5-21-13-22(6-1)18-24-8-3-10-26(15-24)20-28-12-4-11-27(16-28)19-25-9-2-7-23(14-25)17-21/h1-16H,17-20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GQPLZGRPYWLBPW-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4815829 "Beilstein Registry Number" is_a: CHEBI:51198 ! calixarene [Term] id: CHEBI:51203 name: oxacalixarene def: "A macrocycle composed of 1,3-phenylene groups bridged by oxygen atoms." [] synonym: "oxacalixarenes" RELATED [ChEBI:] is_a: CHEBI:51197 ! calixaromatic relationship: has_part CHEBI:35449 ! 1,3-phenylene group [Term] id: CHEBI:51204 name: oxacalix[4]arene def: "An oxacalixarene that has formula C24H16O4." [] synonym: "2,8,14,20-tetraoxapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc2cc(c1)oc3cccc(c3)oc4cccc(c4)oc5cccc(c5)o2" RELATED SMILES [ChEBI:] synonym: "C24H16O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H16O4/c1-5-17-13-18(6-1)26-20-8-3-10-22(15-20)28-24-12-4-11-23(16-24)27-21-9-2-7-19(14-21)25-17/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHOWMEYTMINRGN-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:1602072 "Beilstein Registry Number" is_a: CHEBI:51203 ! oxacalixarene [Term] id: CHEBI:51205 name: cyclopropene def: "A member of the cyclopropenes that has formula C3H4." [] synonym: "1-cyclopropene" RELATED [NIST Chemistry WebBook:] synonym: "C1C=C1" RELATED SMILES [ChEBI:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "cyclopropene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C3H4/c1-2-3-1/h1-2H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OOXWYYGXTJLWHA-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2035867 "Beilstein Registry Number" xref: ChemIDplus:2781-85-3 "CAS Registry Number" xref: Gmelin:259375 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2781-85-3 "CAS Registry Number" is_a: CHEBI:33643 ! cycloalkene is_a: CHEBI:51455 ! cyclopropenes [Term] id: CHEBI:51206 name: cyclobutene def: "A cycloalkene that has formula C4H6." [] synonym: "1-cyclobutene" RELATED [NIST Chemistry WebBook:] synonym: "C1CC=C1" RELATED SMILES [ChEBI:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "cyclobutene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H6/c1-2-4-3-1/h1-2H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CFBGXYDUODCMNS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:635681 "Beilstein Registry Number" xref: ChemIDplus:822-35-5 "CAS Registry Number" xref: Gmelin:100508 "Gmelin Registry Number" xref: NIST Chemistry WebBook:822-35-5 "CAS Registry Number" is_a: CHEBI:33643 ! cycloalkene [Term] id: CHEBI:51207 name: penicillin O def: "Antibiotic isolated from Penicillium chrysogenum." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CSCC=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "allylmercaptomethylpenicillin" RELATED [ChemIDplus:] synonym: "allylmercaptomethylpenicillinic acid" RELATED [ChemIDplus:] synonym: "allylthiomethylpenicillin" RELATED [ChemIDplus:] synonym: "almecilina" RELATED INN [ChemIDplus:] synonym: "almecillin" RELATED INN [ChemIDplus:] synonym: "almecilline" RELATED INN [ChemIDplus:] synonym: "almecillinum" RELATED INN [ChemIDplus:] synonym: "C13H18N2O4S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1/f/h14,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=QULKGELYPOJSLP-CPKKAOGADB" RELATED InChIKey [ChEBI:] synonym: "penicillin AT" RELATED [ChemIDplus:] xref: Beilstein:44307 "Beilstein Registry Number" xref: ChemIDplus:87-09-2 "CAS Registry Number" xref: Patent:US2528175 "Patent" xref: Patent:US2623876 "Patent" is_a: CHEBI:17334 ! penicillin [Term] id: CHEBI:51208 name: mecillinam alt_id: CHEBI:112465 def: "A penicillin that has formula C15H23N3O3S." [] synonym: "(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N3CCCCCC3" RELATED SMILES [ChEBI:] synonym: "amdinocillin" RELATED [ChemIDplus:] synonym: "C15H23N3O3S" RELATED FORMULA [ChEBI:] synonym: "Coactin" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWWVAEOLVKTZFQ-FJCAYYLPDR" RELATED InChIKey [ChEBI:] synonym: "mecilinamo" RELATED INN [ChemIDplus:] synonym: "mecillinam" RELATED INN [ChemIDplus:] synonym: "mecillinamum" RELATED INN [ChemIDplus:] synonym: "penicillin HX" RELATED [ChemIDplus:] xref: Beilstein:1223657 "Beilstein Registry Number" xref: ChemIDplus:32887-01-7 "CAS Registry Number" xref: DrugBank:DB01163 "DrugBank" xref: Patent:DE2055531 "Patent" xref: Patent:US3957764 "Patent" is_a: CHEBI:17334 ! penicillin [Term] id: CHEBI:51209 name: pseudoephedrine alt_id: CHEBI:554076 alt_id: CHEBI:560183 def: "A secondary alcohol that has formula C10H15NO." [] synonym: "(+)-(1S,2S)-Pseudoephedrine" RELATED [ChemIDplus:] synonym: "(+)-Pseudoephedrine" RELATED [ChemIDplus:] synonym: "(+)-psi-Ephedrine" RELATED [ChemIDplus:] synonym: "(+)-threo-Ephedrine" RELATED [ChemIDplus:] synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15NO" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](C)[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "d-Isoephedrine" RELATED [ChemIDplus:] synonym: "d-Pseudoephedrine" RELATED [ChemIDplus:] synonym: "d-psi-2-Methylamino-1-phenyl-1-propanol" RELATED [ChemIDplus:] synonym: "d-psi-Ephedrine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGRBVOPPLSCSI-WCBMZHEXBE" RELATED InChIKey [ChEBI:] synonym: "Isoephedrine" RELATED [ChemIDplus:] synonym: "L(+)-psi-Ephedrine" RELATED [ChemIDplus:] synonym: "L-(+)-Pseudoephedrine" RELATED [ChemIDplus:] synonym: "pseudoefedrina" RELATED INN [WHO MedNet:] synonym: "pseudoephedrine" RELATED INN [WHO MedNet:] synonym: "pseudoephedrinum" RELATED INN [WHO MedNet:] synonym: "Psi-ephedrin" RELATED [ChemIDplus:] synonym: "Psi-ephedrine" RELATED [ChemIDplus:] synonym: "trans-Ephedrine" RELATED [ChemIDplus:] xref: Beilstein:2414132 "Beilstein Registry Number" xref: ChemIDplus:90-82-4 "CAS Registry Number" xref: DrugBank:DB00852 "DrugBank" xref: KEGG COMPOUND:C02765 "KEGG COMPOUND" is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35681 ! secondary alcohol relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:49167 ! anti-asthmatic drug [Term] id: CHEBI:5121 name: flupenthixol alt_id: CHEBI:165402 alt_id: CHEBI:180542 alt_id: CHEBI:569957 def: "A thioxanthene derivative having a trifluoromethyl substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry." [] synonym: "2-(4-{3-[2-(trifluoromethyl)-4a,9a-dihydro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Trifluoromethyl-9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene)thioxanthene" RELATED [ChemIDplus:] synonym: "2-Trifluoromethyl-9-(3-(4-(beta-hydroxyethyl)-1-piperazinyl)propylidene)thioxanthene" RELATED [ChemIDplus:] synonym: "4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "flupentixol" RELATED INN [ChemIDplus:] synonym: "flupentixol" RELATED INN [WHO MedNet:] synonym: "flupentixolum" RELATED [WHO MedNet:] synonym: "InChI=1/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DTTVNHWDONBIKE-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2709-56-0 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00875 "DrugBank" xref: KEGG DRUG:D01044 "KEGG DRUG" xref: Patent:GB925538 "Patent" xref: Patent:US3282930 "Patent" xref: Patent:US3681346 "Patent" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:50930 ! thioxanthenes relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:51210 name: pivmecillinam def: "A penicillanic acid ester that has formula C21H33N3O5S." [] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N3CCCCCC3" RELATED SMILES [ChEBI:] synonym: "amdinocillin pivoxil" RELATED [ChemIDplus:] synonym: "amdinocillin, pivaloyloxymethyl ester" RELATED [ChEBI:] synonym: "C21H33N3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPGNOVNWUSPMDP-HLLBOEOZBJ" RELATED InChIKey [ChEBI:] synonym: "pivmecilinamo" RELATED INN [ChemIDplus:] synonym: "pivmecillinam" RELATED INN [ChemIDplus:] synonym: "pivmecillinamum" RELATED INN [ChemIDplus:] xref: Beilstein:9014155 "Beilstein Registry Number" xref: ChemIDplus:32886-97-8 "CAS Registry Number" xref: DrugBank:DB01605 "DrugBank" xref: Patent:DE2055531 "Patent" xref: Patent:US3957764 "Patent" is_a: CHEBI:51212 ! penicillanic acid ester relationship: has_functional_parent CHEBI:51208 ! mecillinam [Term] id: CHEBI:51212 name: penicillanic acid ester synonym: "penicillanic acid ester" EXACT [ChEBI:] is_a: CHEBI:35992 ! penams relationship: has_functional_parent CHEBI:25865 ! penicillanic acids [Term] id: CHEBI:51213 name: pivmecillinam hydrochloride def: "A hydrochloride that has formula C21H34ClN3O5S." [] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N3CCCCCC3" RELATED SMILES [ChEBI:] synonym: "amdinocillin pivoxil hydrochloride" RELATED [ChEBI:] synonym: "C21H34ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1/fC21H33N3O5S.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UHPXMYLONAGUPC-JIYPJSMFDU" RELATED InChIKey [ChEBI:] synonym: "Melysin" RELATED BRAND_NAME [ChemIDplus:] synonym: "pivmecilinamo clorhidrato" RELATED [ChemIDplus:] synonym: "Selexid" RELATED BRAND_NAME [ChemIDplus:] xref: ChemIDplus:32887-03-9 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51210 ! pivmecillinam [Term] id: CHEBI:51214 name: diamminedichloroplatinum synonym: "Cl2H6N2Pt" RELATED FORMULA [ChEBI:] synonym: "diammine(dichloro)platinum" RELATED [ChEBI:] synonym: "diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "diammineplatinum dichloride" RELATED [NIST Chemistry WebBook:] xref: Gmelin:101110 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14913-33-8 "CAS Registry Number" is_a: CHEBI:33862 ! platinum coordination entity [Term] id: CHEBI:51215 name: zinc octaethylporphyrin def: "A zinc porphyrin that has formula C36H44N4Zn." [] synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine zinc(II)" RELATED [NIST Chemistry WebBook:] synonym: "[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44N4Zn" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=CC3=[N]4C(=Cc5c(CC)c(CC)c6C=C7C(CC)=C(CC)C8=[N]7[Zn]4(N2C1=C8)n56)C(CC)=C3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H44N4.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=VVUVWOLOUOYXOI-XTPDIVBZBE" RELATED InChIKey [ChEBI:] xref: Beilstein:4612711 "Beilstein Registry Number" xref: Beilstein:8181299 "Beilstein Registry Number" xref: ChemIDplus:17632-18-7 "CAS Registry Number" xref: Gmelin:46496 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17632-18-7 "CAS Registry Number" is_a: CHEBI:51216 ! zinc porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51216 name: zinc porphyrin synonym: "zinc porphyrins" RELATED [ChEBI:] synonym: "Zn porphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 ! metalloporphyrin is_a: CHEBI:51219 ! zinc tetrapyrrole [Term] id: CHEBI:51217 name: fluorochrome def: "A fluorescent dye used to stain biological specimens." [] synonym: "fluorochromes" RELATED [ChEBI:] is_a: CHEBI:51121 ! fluorescent dye [Term] id: CHEBI:51218 name: zinc phthalocyanine def: "A zinc tetrapyrrole that has formula C32H16N8Zn." [] synonym: "(SP-4-1)-(phthalocyaninato(2-)-N(29),N(30),N(31),N(32))zinc" RELATED [ChemIDplus:] synonym: "[29H,31H-phthalocyaninato(2-)-kappa(4)N(29),N(30),N(31),N(32)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc2c(c1)C3=NC4=[N]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N]8[Zn]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12" RELATED SMILES [ChEBI:] synonym: "C32H16N8Zn" RELATED FORMULA [ChEBI:] synonym: "ciaftalan zinc" RELATED INN [NIST Chemistry WebBook:] synonym: "ciaftalan zinc" RELATED INN [ChEBI:] synonym: "ciaftalane zinc" RELATED INN [ChEBI:] synonym: "ciaftalanum zincum" RELATED INN [ChEBI:] synonym: "InChI=1/C32H16N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=PODBBOVVOGJETB-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "phthalocyanine zinc" RELATED [NIST Chemistry WebBook:] xref: Beilstein:505531 "Beilstein Registry Number" xref: ChemIDplus:14320-04-8 "CAS Registry Number" xref: Gmelin:20368 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14320-04-8 "CAS Registry Number" is_a: CHEBI:51219 ! zinc tetrapyrrole is_a: CHEBI:51585 ! metallophthalocyanine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51219 name: zinc tetrapyrrole synonym: "zinc tetrapyrroles" RELATED [ChEBI:] is_a: CHEBI:33909 ! metallotetrapyrrole is_a: CHEBI:36566 ! zinc coordination entity [Term] id: CHEBI:51220 name: zinc tetramesitylporphyrin def: "A zinc porphyrin that has formula C56H52N4Zn." [] synonym: "[5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H52N4Zn" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)C2=C3C=CC4=C(C5=[N]6C(C=C5)=C(c7ccc8C(=C9C=CC2=[N]9[Zn]6(N34)n78)c%10c(C)cc(C)cc%10C)c%11c(C)cc(C)cc%11C)c%12c(C)cc(C)cc%12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C56H52N4.Zn/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;/h13-28H,1-12H3;/q-2;+2/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;" RELATED InChI [ChEBI:] synonym: "InChIKey=XVBBVBUMPPXULW-XYIYAAJRBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:4648207 "Beilstein Registry Number" is_a: CHEBI:51216 ! zinc porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51221 name: zinc tetraphenylporphyrin def: "A zinc porphyrin that has formula C44H28N4Zn." [] synonym: "(5,10,15,20-tetraphenylporphyrinato)zinc" RELATED [NIST Chemistry WebBook:] synonym: "(SP-4-1)-(5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-kappaN(21),kappaN(22),kappaN(23),kappaN(24))zinc" RELATED [ChemIDplus:] synonym: "(SP-4-1)-(5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-N(21),N(22),N(23),N(24))zinc" RELATED [ChemIDplus:] synonym: "5,10,15,20-tetraphenyl-21H,23H-porphine zinc" RELATED [NIST Chemistry WebBook:] synonym: "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc(cc1)C2=C3C=CC4=C(c5ccccc5)C6=[N]7C(C=C6)=C(c8ccccc8)c9ccc%10C(c%11ccccc%11)=C%12C=CC2=[N]%12[Zn]7(N34)n9%10" RELATED SMILES [ChEBI:] synonym: "C44H28N4Zn" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XPVVGUHKLPZAEN-DAJBKUBHBC" RELATED InChIKey [ChEBI:] synonym: "tetraphenylporphinatozinc(II)" RELATED [NIST Chemistry WebBook:] synonym: "tetraphenylporphyrin zinc complex" RELATED [NIST Chemistry WebBook:] synonym: "tetraphenylporphyrinzinc(II)" RELATED [NIST Chemistry WebBook:] synonym: "zinc meso-tetraphenylporphine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:635258 "Beilstein Registry Number" xref: ChemIDplus:14074-80-7 "CAS Registry Number" xref: NIST Chemistry WebBook:14074-80-7 "CAS Registry Number" is_a: CHEBI:51216 ! zinc porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51222 name: YoYo-3 def: "An organic iodide salt that has formula C53H58I4N6O2." [] synonym: "1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(C=C([H])c1cc[n+](CC\\C(CCC\\C(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c5ccccc25)=[N+](/C)C)=[N+](\\C)C)c6ccccc16)=C7Oc8ccccc8N7C" RELATED SMILES [ChEBI:] synonym: "C53H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4/fC53H58N6O2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSBNEYNPYQFYNM-YZRXVWEHCD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:156312-20-8 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52948 ! YoYo-3(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51223 name: 2-methylalanyl-D-tryptophan def: "A dipeptide that has formula C15H19N3O3." [] synonym: "(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "2-methylalanyl-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminoisobutyryl-D-tryptophan" RELATED [ChEBI:] synonym: "C15H19N3O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1/f/h18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJTVLLMGTHJMEF-RCQAOHQHDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:51224 name: YoYo-1 def: "An organic iodide salt that has formula C49H58I4N6O2." [] synonym: "1,1'-((4,4,7,7-tetramethyl)-4,7-diazaundecamethylene)bis-4-(3-methyl-2,3-dihydro(benzo-1,3-oxazole)-2-methylidene)quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-(4,4,7,7-tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-oxazole)-2-methylidene)-quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(C([H])=C5Oc6ccccc6N5C)c7ccccc47)c8ccccc38" RELATED SMILES [ChEBI:] synonym: "C49H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4/fC49H58N6O2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRMZXFOOGQMFA-FUSJEJKBCB" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N'-tetramethyl-N,N'-bis(3-(4-((3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium-1-yl)propyl)1,3-propanediaminium tetraiodide" RELATED [ChemIDplus:] xref: ChemIDplus:143413-85-8 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52947 ! YoYo-1(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51225 name: Yo-Pro-1 def: "An unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-((3-methyl-2(3H)-benzoxazolylidene)methyl)-1-(3-(trimethylammonio)propyl)quinolinium diiodide" RELATED [ChemIDplus:] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c3cc[n+](CCC[N+](C)(C)C)c4ccccc34" RELATED SMILES [ChEBI:] synonym: "C24H29IN3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H29N3O.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2/fC24H29N3O.2I/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULHRKLSNHXXJLO-YGUBZXIICI" RELATED InChIKey [ChEBI:] synonym: "YO-Pro-1" EXACT [ChemIDplus:] xref: ChemIDplus:152068-09-2 "CAS Registry Number" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52936 ! Yo-Pro-1(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51226 name: epicocconone def: "A natural cell-permeable fluorescent compound isolated from the fungus Epicoccum nigrum." [] synonym: "(6S,9aS)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxodeca-1,4,6,8-tetraen-1-yl]-9a-methyl-5,6-dihydro-2H-furo[3,2-g]isochromene-2,9(9aH)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H22O7" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C=C\\C=C\\C(=O)\\C=C(/O)C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "Deep Purple" RELATED [ChEBI:] synonym: "InChI=1/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3/b4-3+,6-5+,8-7+,19-11-/t16-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKMBMIMLVFMXRW-LYYFRFARBG" RELATED InChIKey [ChEBI:] synonym: "Lava Purple" RELATED [ChEBI:] synonym: "Lightning Fast" RELATED [ChEBI:] xref: Beilstein:9529236 "Beilstein Registry Number" is_a: CHEBI:26979 ! organic heterotricyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51227 name: magnesium octaethylporphyrin def: "A magnesium porphyrin that has formula C36H44MgN4." [] synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium" RELATED [NIST Chemistry WebBook:] synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium(II)" RELATED [NIST Chemistry WebBook:] synonym: "[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44MgN4" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CCC1=C(CC)C2=CC3=[N]4C(=Cc5c(CC)c(CC)c6C=C7C(CC)=C(CC)C8=[N]7[Mg]4(N2C1=C8)n56)C(CC)=C3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H44N4.Mg/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=TVLQTHMQVIWHGP-XTPDIVBZBD" RELATED InChIKey [ChEBI:] synonym: "MgOEP" RELATED [ChemIDplus:] xref: Beilstein:1235208 "Beilstein Registry Number" xref: ChemIDplus:20910-35-4 "CAS Registry Number" xref: Gmelin:90834 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20910-35-4 "CAS Registry Number" is_a: CHEBI:25111 ! magnesium porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51228 name: magnesium tetraphenylporphyrin def: "A magnesium porphyrin that has formula C44H28MgN4." [] synonym: "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc(cc1)C2=C3C=CC4=C(c5ccccc5)C6=[N]7C(C=C6)=C(c8ccccc8)c9ccc%10C(c%11ccccc%11)=C%12C=CC2=[N]%12[Mg]7(N34)n9%10" RELATED SMILES [ChEBI:] synonym: "C44H28MgN4" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C44H28N4.Mg/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XEHJAWQTIIXDON-DAJBKUBHBK" RELATED InChIKey [ChEBI:] synonym: "magnesium meso-tetraphenylporphine" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:14640-21-2 "CAS Registry Number" xref: Gmelin:468198 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14640-21-2 "CAS Registry Number" is_a: CHEBI:25111 ! magnesium porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51229 name: magnesium phthalocyanine def: "A metallophthalocyanine that has formula C32H16MgN8." [] synonym: "(phthalocyaninato(2-))magnesium" RELATED [NIST Chemistry WebBook:] synonym: "(SP-4-1)-(29H,31H-phthalocyaninato(2-)-kappaN(29),kappaN(30),kappaN(31),kappaN(32))magnesium" RELATED [ChemIDplus:] synonym: "(SP-4-1)-(29H,31H-phthalocyaninato(2-)-N(29),N(30),N(31),N(32))magnesium" RELATED [ChemIDplus:] synonym: "[29H,31H-phthalocyaninato(2-)-kappa(4)N(29),N(30),N(31),N(32)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc2c(c1)C3=NC4=[N]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N]8[Mg]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12" RELATED SMILES [ChEBI:] synonym: "C32H16MgN8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C32H16N8.Mg/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NIQREIWCURIAMA-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:635045 "Beilstein Registry Number" xref: ChemIDplus:1661-03-6 "CAS Registry Number" xref: Gmelin:14787 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1661-03-6 "CAS Registry Number" is_a: CHEBI:38251 ! magnesium tetrapyrrole is_a: CHEBI:51585 ! metallophthalocyanine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:5123 name: fluphenazine def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position." [] synonym: "1-(2-hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine" RELATED [ChemIDplus:] synonym: "10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine" RELATED [ChemIDplus:] synonym: "10-(3-(2-hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-(3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "4-(3-(-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "4-(3-(2-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "C22H26F3N3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "flufenazina" RELATED [ChemIDplus:] synonym: "Fluorfenazine" RELATED [DrugBank:] synonym: "Fluorophenazine" RELATED [DrugBank:] synonym: "Fluorphenazine" RELATED [DrugBank:] synonym: "fluphenazine" RELATED INN [KEGG DRUG:] synonym: "Fluphenazine" EXACT [KEGG COMPOUND:] synonym: "fluphenazinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLDUPXSUYLZYBN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "Triflumethazine" RELATED [DrugBank:] xref: Beilstein:1189506 "Beilstein Registry Number" xref: Beilstein:61643 "Beilstein Registry Number" xref: ChemIDplus:69-23-8 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:5128930 "PubMed citation" xref: DrugBank:DB00623 "DrugBank" xref: Gmelin:1231182 "Gmelin Registry Number" xref: KEGG COMPOUND:69-23-8 "CAS Registry Number" xref: KEGG COMPOUND:C07010 "KEGG COMPOUND" xref: KEGG DRUG:D07977 "KEGG DRUG" xref: NIST Chemistry WebBook:69-23-8 "CAS Registry Number" xref: Patent:GB829246 "Patent" xref: Patent:GB833474 "Patent" xref: Patent:US3058979 "Patent" xref: Patent:US3194733 "Patent" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:51230 name: bimatoprost def: "A primary amide that has formula C25H37NO4." [] synonym: "(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide" RELATED [ChemIDplus:] synonym: "bimatoprost" RELATED INN [ChemIDplus:] synonym: "bimatoprost" EXACT [WHO MedNet:] synonym: "bimatoprostum" RELATED INN [WHO MedNet:] synonym: "C25H37NO4" RELATED FORMULA [KEGG DRUG:] synonym: "CCNC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)CCc2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=AQOKCDNYWBIDND-FQMNGLPRDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:155206-00-1 "CAS Registry Number" xref: DrugBank:DB00905 "DrugBank" xref: KEGG DRUG:D02724 "KEGG DRUG" is_a: CHEBI:33256 ! primary amide [Term] id: CHEBI:51231 name: DAPI alt_id: CHEBI:174667 def: "An indole that has formula C16H15N5." [] synonym: "2-(4-(aminoiminomethyl)phenyl)-1H-indole-6-carboximidamide" RELATED [ChemIDplus:] synonym: "2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4',6-diamidino-2-phenylindole" RELATED [ChemIDplus:] synonym: "4',6-diamidinophenyl-indole" RELATED [ChemIDplus:] synonym: "C16H15N5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)/f/h17,19H,18,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FWBHETKCLVMNFS-SYFXXXOBCS" RELATED InChIKey [ChEBI:] synonym: "NC(=N)c1ccc(cc1)-c2cc3ccc(cc3[nH]2)C(N)=N" RELATED SMILES [ChEBI:] xref: ChemIDplus:3557399 "Beilstein Registry Number" xref: ChemIDplus:47165-04-8 "CAS Registry Number" is_a: CHEBI:24828 ! indoles relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51232 name: 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole alt_id: CHEBI:43198 alt_id: CHEBI:5742 def: "A bibenzimidazole that has formula C27H28N6O." [] synonym: "2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole" RELATED [ChemIDplus:] synonym: "2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE" RELATED [PDBeChem:] synonym: "2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole" RELATED [ChemIDplus:] synonym: "bisbenzimide" RELATED [ChemIDplus:] synonym: "C27H28N6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccc(cc1)-c2nc3ccc(cc3[nH]2)-c4nc5ccc(cc5[nH]4)N6CCN(C)CC6" RELATED SMILES [ChEBI:] synonym: "Hoe 33342" RELATED [KEGG COMPOUND:] synonym: "Hoechst 33342" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/f/h30-31H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRDFBSVERLRRMY-PUXXYCQMCW" RELATED InChIKey [ChEBI:] xref: Beilstein:1234011 "Beilstein Registry Number" xref: ChemIDplus:23491-52-3 "CAS Registry Number" xref: KEGG COMPOUND:23491-52-3 "CAS Registry Number" xref: KEGG COMPOUND:C11189 "KEGG COMPOUND" xref: PDBeChem:HT1 "PDBeChem" is_a: CHEBI:46884 ! bibenzimidazole is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_functional_parent CHEBI:52082 ! pibenzimol relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51233 name: chromomycin def: "A family of antibiotics isolated from Streptomyces griseus." [] synonym: "chromomycin" EXACT [ChEBI:] synonym: "chromomycins" RELATED [ChEBI:] xref: Patent:DE1072775 "Patent" is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:52513 ! aureolic acid [Term] id: CHEBI:51234 name: magnesium halide synonym: "magnesium halides" RELATED [ChEBI:] is_a: CHEBI:33976 ! magnesium coordination entity [Term] id: CHEBI:51235 name: carphenazine def: "A propanone that has formula C24H31N3O2S." [] synonym: "1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone" RELATED [ChemIDplus:] synonym: "1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H31N3O2S" RELATED FORMULA [ChemIDplus:] synonym: "carfenazina" RELATED INN [WHO MedNet:] synonym: "carfenazine" RELATED INN [WHO MedNet:] synonym: "carfenazinum" RELATED INN [WHO MedNet:] synonym: "CCC(=O)c1ccc2Sc3ccccc3N(CCN4CCN(CCO)CC4)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H29N3O2S/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27/h3-8,17,27H,2,9-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCNETKPCXPXNW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:901640 "Beilstein Registry Number" xref: ChemIDplus:2622-30-2 "CAS Registry Number" xref: DrugBank:DB01038 "DrugBank" xref: Patent:US2985654 "Patent" xref: Patent:US3023146 "Patent" is_a: CHEBI:26292 ! propanone is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:51236 name: organomagnesium halide def: "An organomagnesium compound where the magnesium atom is bound to a halogen atom." [] synonym: "organomagnesium halides" RELATED [ChEBI:] is_a: CHEBI:51187 ! organomagnesium compound [Term] id: CHEBI:51237 name: Grignard reagent def: "A role played by an organomagnesium halide in a Grignard reaction." [] synonym: "Grignards Reagens" RELATED [ChEBI:] is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:51238 name: phenylmagnesium bromide def: "An arylmagnesium halide that has formula C6H5BrMg." [] synonym: "Br[Mg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "bromo(phenyl)magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "bromophenylmagnesium" RELATED [ChemIDplus:] synonym: "C6H5BrMg" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/fC6H5.Br.Mg/h;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ANRQGKOBLBYXFM-SGHVLYCRCU" RELATED InChIKey [ChEBI:] xref: Beilstein:606081 "Beilstein Registry Number" xref: ChemIDplus:100-58-3 "CAS Registry Number" xref: Gmelin:3008 "Gmelin Registry Number" is_a: CHEBI:51488 ! arylmagnesium halide relationship: has_role CHEBI:51237 ! Grignard reagent [Term] id: CHEBI:51239 name: ethylmagnesium chloride def: "An alkylmagnesium halide that has formula C2H5ClMg." [] synonym: "C2H5ClMg" RELATED FORMULA [ChEBI:] synonym: "CC[Mg]Cl" RELATED SMILES [ChEBI:] synonym: "chloro(ethyl)magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "chloroethylmagnesium" RELATED [ChemIDplus:] synonym: "InChI=1/C2H5.ClH.Mg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1/fC2H5.Cl.Mg/h;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWNJJACKPNTXHY-ZREQVYRQCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3647886 "Beilstein Registry Number" xref: ChemIDplus:2386-64-3 "CAS Registry Number" xref: Gmelin:25601 "Gmelin Registry Number" is_a: CHEBI:51487 ! alkylmagnesium halide relationship: has_role CHEBI:51237 ! Grignard reagent [Term] id: CHEBI:51240 name: propidium iodide alt_id: CHEBI:358736 def: "An organic iodide salt that has formula C27H34I2N4." [] synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium diiodide" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14" RELATED SMILES [ChEBI:] synonym: "C27H34I2N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1/fC27H34N4.2I/h29H;2*1h/q+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJMOSONTPMZWPB-ODMBFSPTCA" RELATED InChIKey [ChEBI:] synonym: "propidium diiodide" RELATED [ChemIDplus:] xref: Beilstein:3843838 "Beilstein Registry Number" xref: ChemIDplus:25535-16-4 "CAS Registry Number" is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:51246 ! propidium [Term] id: CHEBI:51241 name: carphenazine maleate synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCC(=O)c1ccc2Sc3ccccc3N(CCN4CCN(CCO)CC4)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H29N3O2S.2C4H4O4/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27;2*5-3(6)1-2-4(7)8/h3-8,17,27H,2,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/fC23H29N3O2S.2C4H2O4.4H/q;2*-2;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LMQZNNCMAXMEIN-YNZOVWNZDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:51235 ! carphenazine [Term] id: CHEBI:51245 name: phenanthridines is_a: CHEBI:39206 ! dibenzopyridine [Term] id: CHEBI:51246 name: propidium alt_id: CHEBI:291875 alt_id: CHEBI:45031 alt_id: CHEBI:51242 def: "A phenanthridine that has formula C27H34N4." [] synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM" RELATED [PDBeChem:] synonym: "C27H34N4" RELATED FORMULA [ChEBI:] synonym: "CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1/fC27H34N4/h29H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDWVWKDAWBGPDN-RXFFIJQVCT" RELATED InChIKey [ChEBI:] xref: Beilstein:3729792 "Beilstein Registry Number" xref: ChemIDplus:36015-30-2 "CAS Registry Number" xref: PDBeChem:PRM "PDBeChem" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:51245 ! phenanthridines relationship: has_role CHEBI:24853 ! intercalator relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51247 name: texas red def: "An organic heteroheptacyclic compound that has formula C31H29ClN2O6S2." [] synonym: "5-(chlorosulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)c1cc(ccc1C2=C3C=C4CCC[N+]5=C4C(CCC5)=C3Oc6c7CCCN8CCCc(cc26)c78)S(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C31H29ClN2O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPLHNVLQVRSVEE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "sulforhodamine 101 acid chloride" RELATED [ChEBI:] synonym: "sulforhodamine 101 sulfonyl chloride" RELATED [ChEBI:] xref: Beilstein:8667894 "Beilstein Registry Number" is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51248 name: Alexa Fluor 594 synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51249 name: Alexa Fluor 594 meta-isomer def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 594." [] synonym: "[6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3OC4=CC5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)C5=CC4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c6ccc(cc6C(O)=O)C(=O)ON7C(=O)CCC7=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)23-8-7-20(11-26(23)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)/f/h45,48H" RELATED InChI [ChEBI:] synonym: "InChIKey=KWHCBZDWVYWWLE-SUWMTADZCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:51248 ! Alexa Fluor 594 [Term] id: CHEBI:51250 name: Alexa Fluor 594 para-isomer def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 594." [] synonym: "[6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3OC4=CC5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)C5=CC4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c6cc(ccc6C(O)=O)C(=O)ON7C(=O)CCC7=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)26-11-20(7-8-23(26)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)/f/h45,48H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJIGIGGGBKHAAA-SUWMTADZCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:51248 ! Alexa Fluor 594 [Term] id: CHEBI:51251 name: 5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol def: "A substituted calixarene that has formula C66H84O6." [] synonym: "5,11,17,23,29,35-hexa-tert-butylheptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H84O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc(c1)c2O)c7O)C(C)(C)C)c6O)C(C)(C)C)c5O)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C66H84O6/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)68)21-43-31-52(64(10,11)12)33-45(58(43)70)23-47-35-54(66(16,17)18)36-48(60(47)72)24-46-34-53(65(13,14)15)32-44(59(46)71)22-42-30-51(63(7,8)9)28-40(57(42)69)20-38(26-49)55(37)67/h25-36,67-72H,19-24H2,1-18H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UOEYZAXKBKAKRO-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2611918 "Beilstein Registry Number" is_a: CHEBI:51200 ! substituted calixarene relationship: has_parent_hydride CHEBI:51252 ! calix[6]arene [Term] id: CHEBI:51252 name: calix[6]arene def: "A calixarene that has formula C42H36." [] synonym: "C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc(Cc6cccc(Cc7cccc1c7)c6)c5)c4)c3)c2" RELATED SMILES [ChEBI:] synonym: "C42H36" RELATED FORMULA [ChEBI:] synonym: "heptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C42H36/c1-7-31-19-32(8-1)26-34-10-3-12-36(21-34)28-38-14-5-16-40(23-38)30-42-18-6-17-41(24-42)29-39-15-4-13-37(22-39)27-35-11-2-9-33(20-35)25-31/h1-24H,25-30H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MMYYTPYDNCIFJU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:51198 ! calixarene [Term] id: CHEBI:51253 name: cyclyl group def: "A univalent group formed by removing a hydrogen atom from any ring atom of a cyclic compound." [] synonym: "cyclic group" RELATED [ChEBI:] synonym: "cyclyl groups" RELATED [ChEBI:] is_a: CHEBI:24433 ! group [Term] id: CHEBI:51254 name: amoxicillin trihydrate def: "A hydrate that has formula C16H25N3O8S." [] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccc(O)cc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Amoxipen" RELATED BRAND_NAME [ChemIDplus:] synonym: "BRL 2333" RELATED BRAND_NAME [ChemIDplus:] synonym: "C16H25N3O8S" RELATED FORMULA [ChEBI:] synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,23H;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MQXQVCLAUDMCEF-TZNLBGPWDT" RELATED InChIKey [ChEBI:] synonym: "Larotid" RELATED BRAND_NAME [ChemIDplus:] synonym: "Moxaline" RELATED BRAND_NAME [ChemIDplus:] synonym: "Polymox" RELATED BRAND_NAME [ChemIDplus:] synonym: "Robamox" RELATED BRAND_NAME [ChemIDplus:] synonym: "Trimox" RELATED BRAND_NAME [ChemIDplus:] synonym: "Zimox" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:7507120 "Beilstein Registry Number" xref: ChemIDplus:61336-70-7 "CAS Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:2676 ! amoxicillin [Term] id: CHEBI:51255 name: amoxicillin sodium def: "An organic sodium salt that has formula C16H18N3NaO5S." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccc(O)cc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "amoxicillin natrium" RELATED [ChemIDplus:] synonym: "C16H18N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "Ibiamox" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1/fC16H18N3O5S.Na/h18H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHDFCISJXIVBV-NFGWYBRODL" RELATED InChIKey [ChEBI:] synonym: "sodium 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6050145 "Beilstein Registry Number" xref: ChemIDplus:34642-77-8 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51256 ! amoxicillin(1-) [Term] id: CHEBI:51256 name: amoxicillin(1-) def: "A penicillinate anion that has formula C16H18N3O5S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccc(O)cc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H18N3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1/fC16H18N3O5S/h18H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSQZJLSUYDQPKJ-NTBAEZFVDX" RELATED InChIKey [ChEBI:] xref: Beilstein:6077298 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:2676 ! amoxicillin [Term] id: CHEBI:51257 name: 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid def: "A faropenem that has formula C12H15NO5S." [] synonym: "(+)-(5R,6S)-6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furyl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)[C@]([H])([C@@H](C)O)[C@@]3([H])S2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:] synonym: "faropenem" RELATED [ChemIDplus:] synonym: "fropenem" RELATED INN [ChemIDplus:] synonym: "InChI=1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-YWAGGUJQDR" RELATED InChIKey [ChEBI:] xref: Beilstein:7305146 "Beilstein Registry Number" xref: ChemIDplus:106560-14-9 "CAS Registry Number" is_a: CHEBI:51788 ! faropenem relationship: is_conjugate_acid_of CHEBI:51795 ! 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate [Term] id: CHEBI:51258 name: 1,2,3-triazoline def: "A triazoline that has formula C2H5N3." [] synonym: "4,5-dihydro-1H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CN=NN1" RELATED SMILES [ChEBI:] synonym: "C2H5N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H5N3/c1-2-4-5-3-1/h1-2H2,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBLQGXFTPLQBTA-TULZNQERCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:51260 ! triazoline [Term] id: CHEBI:51259 name: 1,2,4-triazoline def: "A triazoline that has formula C2H5N3." [] synonym: "2,3-dihydro-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1NNC=N1" RELATED SMILES [ChEBI:] synonym: "C2H5N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H5N3/c1-3-2-5-4-1/h1,5H,2H2,(H,3,4)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRLFRFTXXMZSND-JLSKMEETCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:51260 ! triazoline [Term] id: CHEBI:51260 name: triazoline synonym: "C2H5N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51261 ! triazolines [Term] id: CHEBI:51261 name: triazolines def: "Molecules containing a triazoline skeleton." [] is_a: CHEBI:25693 ! organic heteromonocyclic compound [Term] id: CHEBI:51262 name: triazolidines def: "Molecules containing a triazolidine skeleton." [] is_a: CHEBI:25693 ! organic heteromonocyclic compound [Term] id: CHEBI:51263 name: triazolidine synonym: "C2H7N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51262 ! triazolidines [Term] id: CHEBI:51264 name: 1,2,3-triazolidine def: "A triazolidine that has formula C2H7N3." [] synonym: "1,2,3-triazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CNNN1" RELATED SMILES [ChEBI:] synonym: "C2H7N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H7N3/c1-2-4-5-3-1/h3-5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UUZJJNBYJDFQHL-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:51263 ! triazolidine [Term] id: CHEBI:51265 name: 1,2,4-triazolidine synonym: "C1NCNN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7N3/c1-3-2-5-4-1/h3-5H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WNBQDDAKLKODPH-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:51263 ! triazolidine [Term] id: CHEBI:51266 name: gelator is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:51267 name: swelling agent def: "A role played by a compound in a fluid state in swelling a gel, network, or solid." [] is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:51268 name: drying control chemical additive def: "A role played by a compound that facilitates the rapid drying of gels without their cracking." [] is_a: CHEBI:46787 ! solvent [Term] id: CHEBI:51269 name: acenes def: "Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives." [] is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:51270 name: tetracenes def: "Compounds containing a tetracene skeleton." [] is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51271 name: pentacenes def: "Compounds containing a pentacene skeleton." [] is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51272 name: hexacenes def: "Compounds containing a hexacene skeleton." [] is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51273 name: heptacenes def: "Compounds containing a heptacene skeleton." [] is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51274 name: octacenes def: "Compounds containing an octacene skeleton." [] is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51275 name: nonacenes def: "Compounds containing a nonacene skeleton." [] is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51276 name: thioureas def: "Compounds of general formula RR'NC(=S)NR''R'''." [] is_a: CHEBI:50492 ! thiocarbonyl compound [Term] id: CHEBI:51277 name: thioester def: "A compound of general formula RC(=O)SR'." [] synonym: "[*]C(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "thioesters" RELATED [ChEBI:] synonym: "thiol ester" RELATED [ChEBI:] is_a: CHEBI:26959 ! thiocarboxylic ester is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:51278 name: thionoester def: "A compound of general formula RC(=S)OR'." [] synonym: "[*]C(=S)O[*]" RELATED SMILES [ChEBI:] synonym: "thionoesters" RELATED [ChEBI:] is_a: CHEBI:26959 ! thiocarboxylic ester is_a: CHEBI:50492 ! thiocarbonyl compound [Term] id: CHEBI:51280 name: S-methyl thioacetate alt_id: CHEBI:38533 alt_id: CHEBI:51279 def: "A thioester that has formula C3H6OS." [] synonym: "C3H6OS" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CH3C(O)SCH3" RELATED [NIST Chemistry WebBook:] synonym: "CSC(C)=O" RELATED SMILES [ChEBI:] synonym: "ethanethioic acid, S-methyl ester" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6OS/c1-3(4)5-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OATSQCXMYKYFQO-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "methanethiol acetate" RELATED [ChemIDplus:] synonym: "methyl ethanethioate" RELATED [NIST Chemistry WebBook:] synonym: "methyl thioacetate" RELATED [ChemIDplus:] synonym: "methylthioacetate" RELATED [ChemIDplus:] synonym: "S-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "thioacetic acid S-methyl ester" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1736664 "Beilstein Registry Number" xref: ChemIDplus:1534-08-3 "CAS Registry Number" xref: Gmelin:1316927 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1534-08-3 "CAS Registry Number" is_a: CHEBI:51277 ! thioester relationship: has_functional_parent CHEBI:16555 ! ethanethioic S-acid [Term] id: CHEBI:51281 name: O-methyl ethanethioate def: "A thionoester that has formula C3H6OS." [] synonym: "C3H6OS" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CH3C(=S)OCH3" RELATED [NIST Chemistry WebBook:] synonym: "CH3C(S)OCH3" RELATED [NIST Chemistry WebBook:] synonym: "COC(C)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6OS/c1-3(5)4-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTOZRCOCJVVION-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "O-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1736663 "Beilstein Registry Number" xref: NIST Chemistry WebBook:21119-13-1 "CAS Registry Number" is_a: CHEBI:51278 ! thionoester [Term] id: CHEBI:51282 name: 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid def: "A ketoaldonic acid that has formula C7H13NO5." [] synonym: "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid" RELATED [KEGG COMPOUND:] synonym: "C7H13NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFMHGOADXGYWMO-ZTSFNVLXDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16850 "KEGG COMPOUND" is_a: CHEBI:24963 ! ketoaldonic acid [Term] id: CHEBI:51283 name: hydroxypyruvaldehyde phosphate def: "A 2-oxo aldehyde that has formula C3H5O6P." [] synonym: "2,3-dioxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hydroxypyruvaldehyde phosphate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=NZAAQWRNVFEKME-ZDKSUBDRCC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16849 "KEGG COMPOUND" is_a: CHEBI:27659 ! 2-oxo aldehyde [Term] id: CHEBI:51284 name: 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate def: "A ketohexose monophosphate that has formula C6H11O8P." [] synonym: "1-deoxy-6-O-phosphono-D-threo-hexo-2,5-diulose" RELATED [IUPAC:] synonym: "1-deoxy-D-threo-hexo-2,5-diulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-5-ketofructose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/t5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBUYIELOLLPBOC-LTPQXWGSDD" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16848 "KEGG COMPOUND" is_a: CHEBI:24971 ! ketohexose monophosphate [Term] id: CHEBI:51285 name: acenoquinone def: "Quinones containing an acene fused ring system." [] synonym: "acenoquinone" EXACT [ChEBI:] synonym: "acenoquinones" RELATED [ChEBI:] is_a: CHEBI:36141 ! quinone is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51286 name: tetracenequinones is_a: CHEBI:51285 ! acenoquinone [Term] id: CHEBI:51287 name: tetracene-5,12-dione def: "A tetracenequinone that has formula C18H10O2." [] synonym: "5,12-naphthacenedione" RELATED [NIST Chemistry WebBook:] synonym: "5,12-naphthacenequinone" RELATED [ChemIDplus:] synonym: "5,12-tetracenequinone" RELATED [NIST Chemistry WebBook:] synonym: "C18H10O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=LZPBKINTWROMEA-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "naphthacene-5,12-dione" RELATED [NIST Chemistry WebBook:] synonym: "naphthacene-6,11-quinone" RELATED [NIST Chemistry WebBook:] synonym: "O=C1c2ccccc2C(=O)c3cc4ccccc4cc13" RELATED SMILES [ChEBI:] synonym: "tetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracenemonoquinone" RELATED [ChemIDplus:] xref: Beilstein:1880180 "Beilstein Registry Number" xref: ChemIDplus:1090-13-7 "CAS Registry Number" xref: Gmelin:467116 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1090-13-7 "CAS Registry Number" is_a: CHEBI:51288 ! tetracenequinone [Term] id: CHEBI:51288 name: tetracenequinone synonym: "C18H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51286 ! tetracenequinones [Term] id: CHEBI:51289 name: tetracene-1,4-dione def: "A tetracenequinone that has formula C18H10O2." [] synonym: "C18H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H10O2/c19-17-5-6-18(20)16-10-14-8-12-4-2-1-3-11(12)7-13(14)9-15(16)17/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAQTXHFYWBUHBL-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O=C1C=CC(=O)c2cc3cc4ccccc4cc3cc12" RELATED SMILES [ChEBI:] synonym: "tetracene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1972898 "Beilstein Registry Number" is_a: CHEBI:51288 ! tetracenequinone [Term] id: CHEBI:51290 name: acene dialdehyde def: "Acenes containing two aldehyde groups." [] synonym: "acene dialdehyde" EXACT [ChEBI:] synonym: "acene dialdehydes" RELATED [ChEBI:] synonym: "acene-dialdehydes" RELATED [ChEBI:] is_a: CHEBI:51291 ! acene aldehyde [Term] id: CHEBI:51291 name: acene aldehyde def: "Acenes containing aldehyde groups." [] synonym: "acene aldehyde" EXACT [ChEBI:] synonym: "acene aldehydes" RELATED [ChEBI:] synonym: "acene-aldehydes" RELATED [ChEBI:] is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51292 name: acene-2,3-dialdehyde def: "Acenes containing two aldehyde groups at the 2 and 3 positions." [] synonym: "2,3-acene-dialdehydes" RELATED [ChEBI:] synonym: "acene-2,3-dialdehyde" EXACT [ChEBI:] synonym: "acene-2,3-dialdehydes" RELATED [ChEBI:] synonym: "acene-2,3-dicarbaldehyde" RELATED [ChEBI:] is_a: CHEBI:51290 ! acene dialdehyde [Term] id: CHEBI:51293 name: anthracene-2,3-dialdehyde def: "An acene-2,3-dialdehyde that has formula C16H10O2." [] synonym: "2,3-Ada" RELATED [ChemIDplus:] synonym: "2,3-anthracenedicarboxaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O" RELATED SMILES [ChEBI:] synonym: "anthracene-2,3-dicarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H10O2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HTKKRNQMBYGFMV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:4311457 "Beilstein Registry Number" xref: ChemIDplus:76197-35-8 "CAS Registry Number" is_a: CHEBI:51292 ! acene-2,3-dialdehyde is_a: CHEBI:51296 ! anthracenedialdehyde [Term] id: CHEBI:51294 name: acene-9,10-dialdehyde def: "Acenes containing two aldehyde groups at the 9 and 10 positions." [] synonym: "9,10-acene-dialdehydes" RELATED [ChEBI:] synonym: "acene-9,10-dialdehyde" EXACT [ChEBI:] synonym: "acene-9,10-dialdehydes" RELATED [ChEBI:] synonym: "acene-9,10-dicarbaldehyde" RELATED [ChEBI:] is_a: CHEBI:51290 ! acene dialdehyde [Term] id: CHEBI:51295 name: anthracene-9,10-dialdehyde def: "An acene-9,10-dialdehyde that has formula C16H10O2." [] synonym: "9,10-anthracenedicarboxaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)c1c2ccccc2c(C([H])=O)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "anthracene-9,10-dicarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H10O2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBRUFOSORMQHES-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:1874888 "Beilstein Registry Number" xref: ChemIDplus:7044-91-9 "CAS Registry Number" is_a: CHEBI:51294 ! acene-9,10-dialdehyde is_a: CHEBI:51296 ! anthracenedialdehyde [Term] id: CHEBI:51296 name: anthracenedialdehyde synonym: "anthracenedicarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51290 ! acene dialdehyde [Term] id: CHEBI:51297 name: acene dinitrile def: "Acenes containing two nitrile groups." [] synonym: "acene dinitrile" EXACT [ChEBI:] synonym: "acene dinitriles" RELATED [ChEBI:] synonym: "acene-dinitriles" RELATED [ChEBI:] synonym: "dicyanoacenes" RELATED [ChEBI:] is_a: CHEBI:51298 ! acene nitrile is_a: CHEBI:51308 ! dinitrile [Term] id: CHEBI:51298 name: acene nitrile def: "Acenes containing nitrile groups." [] synonym: "acene nitriles" RELATED [ChEBI:] synonym: "cyanoacenes" RELATED [ChEBI:] is_a: CHEBI:18379 ! nitrile is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51299 name: acene-2,3-dinitrile def: "Acenes containing two nitrile groups at the 2 and 3 positions." [] synonym: "2,3-acene-dinitriles" RELATED [ChEBI:] synonym: "2,3-dicyanoacenes" RELATED [ChEBI:] synonym: "acene-2,3-dicarbonitrile" RELATED [ChEBI:] synonym: "acene-2,3-dinitrile" EXACT [ChEBI:] synonym: "acene-2,3-dinitriles" RELATED [ChEBI:] is_a: CHEBI:51297 ! acene dinitrile [Term] id: CHEBI:513 name: 1,3,4,6-tetrachlorocyclohexa-1,4-diene def: "An organochlorine compound that has formula C6H4Cl4." [] synonym: "1,3,4,6-Tetrachloro-1,4-cyclohexadiene" RELATED [KEGG COMPOUND:] synonym: "1,3,4,6-tetrachlorocyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1C=C(Cl)C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H" RELATED InChI [ChEBI:] synonym: "InChIKey=HKAJKOBDBFGGIU-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06597 "KEGG COMPOUND" is_a: CHEBI:36683 ! organochlorine compound relationship: has_parent_hydride CHEBI:37611 ! cyclohexa-1,4-diene [Term] id: CHEBI:5130 name: flurbiprofen alt_id: CHEBI:116308 def: "A fluorobiphenyl that has formula C15H13FO2." [] synonym: "(+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "3-fluoro-4-phenylhydratropic acid" RELATED [ChemIDplus:] synonym: "Ansaid" RELATED [ChemIDplus:] synonym: "C15H13FO2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Flurbiprofen" EXACT [KEGG DRUG:] synonym: "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTBZMRGLBWNTM-HCKMINDGCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2054451 "Beilstein Registry Number" xref: ChemIDplus:5104-49-4 "CAS Registry Number" xref: KEGG DRUG:5104-49-4 "CAS Registry Number" xref: KEGG DRUG:D00330 "KEGG DRUG" is_a: CHEBI:38679 ! fluorobiphenyl relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_parent_hydride CHEBI:17097 ! biphenyl relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic [Term] id: CHEBI:51300 name: anthracene-2,3-dinitrile def: "An acene-2,3-dinitrile that has formula C16H8N2." [] synonym: "anthracene-2,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H8N2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDOLIEFMOFUAHC-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "N#Cc1cc2cc3ccccc3cc2cc1C#N" RELATED SMILES [ChEBI:] xref: Beilstein:7874660 "Beilstein Registry Number" is_a: CHEBI:51299 ! acene-2,3-dinitrile is_a: CHEBI:51303 ! anthracenedinitrile [Term] id: CHEBI:51301 name: acene-9,10-dinitrile synonym: "9,10-dicyanoacenes" RELATED [ChEBI:] synonym: "acene-9,10-dicarbonitrile" RELATED [ChEBI:] synonym: "acene-9,10-dinitriles" RELATED [ChEBI:] is_a: CHEBI:51297 ! acene dinitrile [Term] id: CHEBI:51302 name: anthracene-9,10-dinitrile def: "An acene-9,10-dinitrile that has formula C16H8N2." [] synonym: "9,10-anthracenedicarbonitrile" RELATED [ChemIDplus:] synonym: "9,10-Dicyanoanthracen" RELATED [NIST Chemistry WebBook:] synonym: "9,10-dicyanoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "anthracene-9,10-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H8N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BIOPPFDHKHWJIA-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N#Cc1c2ccccc2c(C#N)c3ccccc13" RELATED SMILES [ChEBI:] xref: Beilstein:1646384 "Beilstein Registry Number" xref: ChemIDplus:1217-45-4 "CAS Registry Number" xref: Gmelin:1224537 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1217-45-4 "CAS Registry Number" is_a: CHEBI:51301 ! acene-9,10-dinitrile is_a: CHEBI:51303 ! anthracenedinitrile [Term] id: CHEBI:51303 name: anthracenedinitrile synonym: "anthracenedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51297 ! acene dinitrile [Term] id: CHEBI:51304 name: acene diester def: "Acenes containing two ester groups." [] synonym: "acene diester" EXACT [ChEBI:] synonym: "acene diesters" RELATED [ChEBI:] synonym: "acene-diesters" RELATED [ChEBI:] is_a: CHEBI:51305 ! acene ester is_a: CHEBI:51307 ! diester [Term] id: CHEBI:51305 name: acene ester is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51306 name: anthracene-9,10-diol diacetate def: "An acene diester that has formula C18H14O4." [] synonym: "9,10-anthracenediol, diacetate" RELATED [ChemIDplus:] synonym: "9,10-anthradiol, diacetate" RELATED [ChemIDplus:] synonym: "9,10-diacetoxyanthracene" RELATED [ChemIDplus:] synonym: "anthracene-9,10-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "anthrahydroquinone diacetate" RELATED [ChemIDplus:] synonym: "C18H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Oc1c2ccccc2c(OC(C)=O)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14O4/c1-11(19)21-17-13-7-3-5-9-15(13)18(22-12(2)20)16-10-6-4-8-14(16)17/h3-10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RURGWVZQAKAYDM-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2335936 "Beilstein Registry Number" xref: ChemIDplus:604-66-0 "CAS Registry Number" is_a: CHEBI:51304 ! acene diester [Term] id: CHEBI:51307 name: diester def: "A diester is a compound containing two ester groups." [] synonym: "diester" EXACT [ChEBI:] synonym: "diesters" RELATED [ChEBI:] is_a: CHEBI:35701 ! ester [Term] id: CHEBI:51308 name: dinitrile def: "A dinitrile is a compound containing two nitrile groups." [] synonym: "dinitrile" EXACT [ChEBI:] synonym: "dinitriles" RELATED [ChEBI:] is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:51309 name: N(2)-succinyl-L-citrulline def: "A N2-acyl-L-ornithine that has formula C10H17N3O6." [] synonym: "C10H17N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/t6-/m0/s1/f/h12-13,15,17H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSZFGMMEPZVGMH-KYSUUBTFDA" RELATED InChIKey [ChEBI:] synonym: "N(5)-carbamoyl-N(2)-(3-carboxypropanoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-succinyl-L-citrulline" RELATED [ChEBI:] synonym: "NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21815 ! N2-acyl-L-ornithine relationship: has_functional_parent CHEBI:16349 ! L-citrulline [Term] id: CHEBI:51310 name: futalosine def: "An inosine that has formula C19H18N4O7." [] synonym: "3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1/f/h21,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=VEDWXCWBMDQNCV-LCLICCGMDV" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CCC(=O)c2cccc(c2)C(O)=O)n3cnc4C(=O)NC=Nc34" RELATED SMILES [ChEBI:] is_a: CHEBI:24844 ! inosines [Term] id: CHEBI:51311 name: bromoethene def: "A bromoalkene that has formula C2H3Br." [] synonym: "1-bromoethylene" RELATED [NIST Chemistry WebBook:] synonym: "BrC=C" RELATED SMILES [ChEBI:] synonym: "bromoethene" EXACT IUPAC_NAME [IUPAC:] synonym: "bromoethylene" RELATED [ChemIDplus:] synonym: "bromure de vinyle" RELATED [ChemIDplus:] synonym: "C2H3Br" RELATED [NIST Chemistry WebBook:] synonym: "C2H3Br" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C2H3Br/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=INLLPKCGLOXCIV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "monobromoethylene" RELATED [ChemIDplus:] synonym: "vinyl bromide" RELATED [ChemIDplus:] synonym: "Vinylbromid" RELATED [ChemIDplus:] xref: Beilstein:1361370 "Beilstein Registry Number" xref: ChemIDplus:593-60-2 "CAS Registry Number" xref: Gmelin:25458 "Gmelin Registry Number" xref: NIST Chemistry WebBook:593-60-2 "CAS Registry Number" is_a: CHEBI:51313 ! monohaloethene is_a: CHEBI:51328 ! bromoalkene [Term] id: CHEBI:51312 name: dehypoxanthine futalosine def: "A benzoic acid that has formula C14H16O7." [] synonym: "3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H16O7" RELATED FORMULA [ChEBI:] synonym: "de(hypoxanthine)futalosine" RELATED [ChEBI:] synonym: "de-hypoxanthine futalosine" RELATED [ChEBI:] synonym: "InChI=1/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14?/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWPBBHHZDYSYMS-TVTNTMOODH" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:22723 ! benzoic acids relationship: has_functional_parent CHEBI:51310 ! futalosine [Term] id: CHEBI:51313 name: monohaloethene synonym: "haloethene" RELATED [ChEBI:] is_a: CHEBI:51316 ! haloethene [Term] id: CHEBI:51314 name: fluoroethene def: "A monohaloethene that has formula C2H3F." [] synonym: "1-fluoroethylene" RELATED [NIST Chemistry WebBook:] synonym: "C2H3F" RELATED FORMULA [ChEBI:] synonym: "FC=C" RELATED SMILES [ChEBI:] synonym: "fluoroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoroethylene" RELATED [ChemIDplus:] synonym: "InChI=1/C2H3F/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUCNUKMRBVNAPB-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "monofluoroethene" RELATED [ChemIDplus:] synonym: "monofluoroethylene" RELATED [NIST Chemistry WebBook:] synonym: "vinyl fluoride" RELATED [ChemIDplus:] xref: ChemIDplus:1731574 "Beilstein Registry Number" xref: ChemIDplus:75-02-5 "CAS Registry Number" xref: Gmelin:130238 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-02-5 "CAS Registry Number" is_a: CHEBI:51313 ! monohaloethene [Term] id: CHEBI:51315 name: iodoethene def: "A monohaloethene that has formula C2H3I." [] synonym: "1-iodoethylene" RELATED [NIST Chemistry WebBook:] synonym: "C2H3I" RELATED FORMULA [ChEBI:] synonym: "IC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3I/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHXZPUGJZVBLGC-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "iodoethene" EXACT IUPAC_NAME [IUPAC:] synonym: "iodoethylene" RELATED [ChemIDplus:] synonym: "vinyl iodide" RELATED [ChemIDplus:] xref: Beilstein:1731578 "Beilstein Registry Number" xref: ChemIDplus:593-66-8 "CAS Registry Number" xref: Gmelin:793466 "Gmelin Registry Number" xref: NIST Chemistry WebBook:593-66-8 "CAS Registry Number" is_a: CHEBI:51313 ! monohaloethene [Term] id: CHEBI:51316 name: haloethene def: "Compounds derived from ethene by replacing a hydrogen atom with a halogen atom." [] synonym: "haloethene" EXACT [ChEBI:] synonym: "haloethenes" RELATED [ChEBI:] is_a: CHEBI:5610 ! haloalkene relationship: has_parent_hydride CHEBI:18153 ! ethene [Term] id: CHEBI:51317 name: 1-vinylaziridine def: "A member of the 1-vinylaziridines that has formula C4H7N." [] synonym: "1-ethenylaziridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C=CN1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-5-3-4-5/h2H,1,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VZNJDNKFUXILTJ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:6473885 "Beilstein Registry Number" is_a: CHEBI:51319 ! vinylaziridine is_a: CHEBI:51321 ! 1-vinylaziridines [Term] id: CHEBI:51318 name: 2-vinylaziridine def: "A member of the 2-vinylaziridines that has formula C4H7N." [] synonym: "2-ethenylaziridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C=CC1CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-4-3-5-4/h2,4-5H,1,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SQRSDAJKJORZLJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:1098473 "Beilstein Registry Number" is_a: CHEBI:51319 ! vinylaziridine is_a: CHEBI:51322 ! 2-vinylaziridines [Term] id: CHEBI:51319 name: vinylaziridine synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "ethenylaziridine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51320 ! vinylaziridines [Term] id: CHEBI:5132 name: flutamide alt_id: CHEBI:152087 def: "A monocarboxylic acid amide that has formula C11H11F3N2O3." [] synonym: "2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-nitro-3'-trifluoromethylisobutyranilide" RELATED [ChemIDplus:] synonym: "alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-m-propionotoluidide" RELATED [ChemIDplus:] synonym: "C11H11F3N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "Eulexin" RELATED [ChemIDplus:] synonym: "flutamida" RELATED INN [ChEBI:] synonym: "Flutamide" EXACT [KEGG COMPOUND:] synonym: "flutamide" RELATED INN [ChEBI:] synonym: "flutamidum" RELATED INN [ChEBI:] synonym: "InChI=1/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MKXKFYHWDHIYRV-YAQRNVERCQ" RELATED InChIKey [ChEBI:] synonym: "niftolid" RELATED [ChEBI:] synonym: "Niftolide" RELATED [ChemIDplus:] xref: ChemIDplus:13311-84-7 "CAS Registry Number" xref: ChemIDplus:2157663 "Beilstein Registry Number" xref: DrugBank:DB00499 "DrugBank" xref: KEGG COMPOUND:13311-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C07653 "KEGG COMPOUND" xref: KEGG DRUG:D00586 "KEGG DRUG" xref: Patent:DE2130450 "Patent" xref: Patent:DE2261293 "Patent" xref: Patent:US3847988 "Patent" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:27798 ! nitrobenzene relationship: has_functional_parent CHEBI:36810 ! (trifluoromethyl)benzene relationship: has_role CHEBI:35497 ! androgen antagonist [Term] id: CHEBI:51320 name: vinylaziridines def: "Vinylaziridine and its substitution derivatives." [] synonym: "ethenylaziridines" RELATED [ChEBI:] is_a: CHEBI:22681 ! aziridines [Term] id: CHEBI:51321 name: 1-vinylaziridines def: "1-vinylaziridine and its substitution derivatives." [] synonym: "N-vinylaziridines" RELATED [ChEBI:] is_a: CHEBI:51320 ! vinylaziridines [Term] id: CHEBI:51322 name: 2-vinylaziridines def: "2-vinylaziridine and its substitution derivatives." [] is_a: CHEBI:51320 ! vinylaziridines [Term] id: CHEBI:51323 name: cinchona alkaloid def: "An alkaloid based on a cinchonan skeleton." [] synonym: "cinchona alkaloids" RELATED [ChEBI:] is_a: CHEBI:26509 ! quinoline alkaloid [Term] id: CHEBI:51324 name: vinylarene def: "A vinyl-substituted arene." [] is_a: CHEBI:33658 ! arene [Term] id: CHEBI:51325 name: 2-vinylnaphthalene def: "A vinylnaphthalene that has formula C12H10." [] synonym: "2-ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-vinylnaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C=Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KXYAVSFOJVUIHT-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2038190 "Beilstein Registry Number" xref: ChemIDplus:827-54-3 "CAS Registry Number" xref: Gmelin:807353 "Gmelin Registry Number" xref: NIST Chemistry WebBook:827-54-3 "CAS Registry Number" is_a: CHEBI:51326 ! vinylnaphthalene [Term] id: CHEBI:51326 name: vinylnaphthalene synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51324 ! vinylarene [Term] id: CHEBI:51327 name: 1-vinylnaphthalene def: "A vinylnaphthalene that has formula C12H10." [] synonym: "1-ethenylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-vinyl naphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C=Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-9H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGDKDTUCAWDAN-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1209477 "Beilstein Registry Number" xref: ChemIDplus:826-74-4 "CAS Registry Number" xref: Gmelin:280429 "Gmelin Registry Number" xref: NIST Chemistry WebBook:826-74-4 "CAS Registry Number" is_a: CHEBI:51326 ! vinylnaphthalene [Term] id: CHEBI:51328 name: bromoalkene def: "A compound derived from an alkene by replacing a hydrogen atom with a bromine atom." [] synonym: "bromoalkenes" RELATED [ChEBI:] is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:5610 ! haloalkene [Term] id: CHEBI:51329 name: esoxybutynin alt_id: CHEBI:408571 def: "An oxybutynin that has formula C22H31NO3." [] synonym: "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H31NO3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "esoxibutinina" RELATED INN [WHO MedNet:] synonym: "esoxybutynin" RELATED INN [WHO MedNet:] synonym: "esoxybutynine" RELATED INN [WHO MedNet:] synonym: "esoxybutyninum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XIQVNETUBQGFHX-QFIPXVFZBG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:119618-22-3 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" is_a: CHEBI:7856 ! oxybutynin [Term] id: CHEBI:51330 name: esoxybutynin chloride def: "A hydrochloride that has formula C22H32ClNO3." [] synonym: "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C22H31NO3.HCl" RELATED FORMULA [ChEBI:] synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H/t22-;/m0./s1/fC22H31NO3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWIJYDAEGSIQPZ-VJCWIIIVDN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:230949-16-3 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" xref: KEGG DRUG:D04057 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51329 ! esoxybutynin [Term] id: CHEBI:51331 name: molecular knot synonym: "knotane" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:51333 name: sulfenic acid derivative synonym: "derivatives of sulfenic acid" RELATED [ChEBI:] synonym: "sulfenic acid derivative" EXACT [ChEBI:] synonym: "sulfenic acid derivatives" RELATED [ChEBI:] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:37858 ! sulfenic acid [Term] id: CHEBI:51334 name: SO-thioperoxol alt_id: CHEBI:37860 alt_id: CHEBI:51332 def: "Organic derivatives of sulfenic acid in which the sulfeno group is linked directly to carbon." [] synonym: "HOSR" RELATED FORMULA [ChEBI:] synonym: "organosulfenic acids" RELATED [ChEBI:] synonym: "OS[*]" RELATED SMILES [ChEBI:] synonym: "SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "SO-thioperoxols" RELATED [ChEBI:] synonym: "sulfenic acids" RELATED [IUPAC:] is_a: CHEBI:37864 ! thioperoxol is_a: CHEBI:51333 ! sulfenic acid derivative [Term] id: CHEBI:51335 name: macrocyclic molecular knot def: "A topologically-knotted macrocycle." [] is_a: CHEBI:51026 ! macrocycle is_a: CHEBI:51331 ! molecular knot [Term] id: CHEBI:51336 name: metal sulfate def: "Sulfate salts where the cation is a metal ion." [] synonym: "metal sulfates" RELATED [ChEBI:] is_a: CHEBI:24840 ! inorganic sulfate salt [Term] id: CHEBI:51337 name: organic sulfate salt synonym: "organic sulfate salts" RELATED [ChEBI:] is_a: CHEBI:35175 ! sulfate salt [Term] id: CHEBI:51338 name: dendrimer def: "A highly branched macromolecule." [] synonym: "dendritic macromolecule" RELATED [ChEBI:] synonym: "dendritic polymer" RELATED [ChEBI:] synonym: "dendron" RELATED [ChEBI:] synonym: "dendron polymer" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:51339 name: adamantanes def: "Compounds containing an adamantane skeleton." [] is_a: CHEBI:35294 ! carbopolycyclic compound [Term] id: CHEBI:51340 name: pristanic acid def: "A branched-chain saturated fatty acid that has formula C19H38O2." [] synonym: "2,6,10,14-tetramethylpentadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H38O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PAHGJZDQXIOYTH-UYBDAZJACV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1189-37-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01020250 "LIPID MAPS instance" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39417 ! branched-chain saturated fatty acid [Term] id: CHEBI:51341 name: pristanoyl-CoA def: "An acyl-CoA compound having a pristanoyl group attached to the sulphur atom." [] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(2,6,10,14-tetramethylpentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H72N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1/f/h42-43,53-54,56,58H,41H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XYJPSQPVCBNZHT-FHICWXJRDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:51340 ! pristanic acid [Term] id: CHEBI:51342 name: ampicillin potassium def: "An organic potassium salt that has formula C16H18KN3O4S." [] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H18KN3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19N3O4S.K/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1/fC16H18N3O4S.K/h18H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JWUWRSHQQLUTRD-ZWQDLOIFDH" RELATED InChIKey [ChEBI:] synonym: "potassium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "potassium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6039988 "Beilstein Registry Number" xref: ChemIDplus:23277-71-6 "CAS Registry Number" is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:50658 ! ampicillin(1-) [Term] id: CHEBI:51343 name: ampicillin benzathine def: "A benzathine(2+) salt that has formula C48H58N8O8S2." [] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc2ccccc2.[H][C@]34SC(C)(C)[C@@H](N3C(=O)[C@H]4NC(=O)[C@H](N)c5ccccc5)C([O-])=O.[H][C@]67SC(C)(C)[C@@H](N6C(=O)[C@H]7NC(=O)[C@H](N)c8ccccc8)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "ampicillin N,N'-dibenzylethylenediamine salt" RELATED [ChemIDplus:] synonym: "benzathine ampicillin" RELATED [ChemIDplus:] synonym: "C48H58N8O8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C16H19N3O4S.C16H20N2/c2*1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);1-10,17-18H,11-14H2/t2*9-,10-,11+,14-;/m11./s1/f2C16H18N3O4S.C16H22N2/h2*18H;17-18H/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKWJSNGCNASTF-FSEGFBILDF" RELATED InChIKey [ChEBI:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:33276-75-4 "CAS Registry Number" is_a: CHEBI:51347 ! benzathine(2+) salt relationship: has_part CHEBI:50658 ! ampicillin(1-) [Term] id: CHEBI:51344 name: benzathine alt_id: CHEBI:425745 def: "A diamine that has formula C16H20N2." [] synonym: "1,2-bis(benzylamino)ethane" RELATED [NIST Chemistry WebBook:] synonym: "C(CNCc1ccccc1)NCc2ccccc2" RELATED SMILES [ChEBI:] synonym: "C16H20N2" RELATED FORMULA [ChEBI:] synonym: "DBED" RELATED [ChemIDplus:] synonym: "InChI=1/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUHORIMYRDESRB-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N,N'-dibenzyl-1,2-ethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-dibenzylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-dibenzylethylenediamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:786668 "Beilstein Registry Number" xref: ChemIDplus:140-28-3 "CAS Registry Number" xref: Gmelin:1224731 "Gmelin Registry Number" xref: NIST Chemistry WebBook:140-28-3 "CAS Registry Number" xref: Patent:DE98031 "Patent" xref: Patent:US2773098 "Patent" is_a: CHEBI:23666 ! diamine relationship: is_conjugate_base_of CHEBI:51346 ! benzathine(1+) [Term] id: CHEBI:51345 name: benzathine(2+) def: "An ammonium ion that has formula C16H22N2." [] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc2ccccc2" RELATED SMILES [ChEBI:] synonym: "C16H22N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2/fC16H22N2/h17-18H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUHORIMYRDESRB-UZISTNQXCC" RELATED InChIKey [ChEBI:] synonym: "N,N'-dibenzylethane-1,2-diaminium" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:1918654 "Gmelin Registry Number" is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:51346 ! benzathine(1+) [Term] id: CHEBI:51346 name: benzathine(1+) def: "An ammonium ion that has formula C16H21N2." [] synonym: "[H]N(CC[N+]([H])([H])Cc1ccccc1)Cc2ccccc2" RELATED SMILES [ChEBI:] synonym: "C16H21N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1/fC16H21N2/h17H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JUHORIMYRDESRB-VKRJPKOLCD" RELATED InChIKey [ChEBI:] synonym: "N-benzyl-2-(benzylamino)ethanaminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:51344 ! benzathine relationship: is_conjugate_base_of CHEBI:51345 ! benzathine(2+) [Term] id: CHEBI:51347 name: benzathine(2+) salt synonym: "benzathine salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:51345 ! benzathine(2+) [Term] id: CHEBI:51348 name: tetraphene alt_id: CHEBI:33088 alt_id: CHEBI:34557 def: "An angular ortho-fused polycyclic arene consisting of four fused benzene rings." [] synonym: "1,2-Benzanthracene" RELATED [KEGG COMPOUND:] synonym: "1,2-Benzanthrazen" RELATED [ChemIDplus:] synonym: "2,3-benzphenanthrene" RELATED [ChemIDplus:] synonym: "Benz[a]anthracene" RELATED [KEGG COMPOUND:] synonym: "benzanthrene" RELATED [NIST Chemistry WebBook:] synonym: "C18H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cc3c(ccc4ccccc34)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXBHBZVCASKNBY-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "naphthanthracene" RELATED [ChemIDplus:] synonym: "tetraphene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1909298 "Beilstein Registry Number" xref: ChemIDplus:56-55-3 "CAS Registry Number" xref: CiteXplore:7561049 "PubMed citation" xref: Gmelin:244702 "Gmelin Registry Number" xref: KEGG COMPOUND:56-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C14317 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-55-3 "CAS Registry Number" xref: Patent:DE481819 "Patent" xref: Patent:DE486766 "Patent" is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:51067 ! tetraphenes [Term] id: CHEBI:51349 name: polyamine alt_id: CHEBI:26176 alt_id: CHEBI:8301 def: "A polymer composed of units connected by imino (-NR-) linkages." [] synonym: "poly(amine)" RELATED [ChEBI:] synonym: "poly(amine)s" RELATED [ChEBI:] synonym: "polyamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyamine" EXACT [KEGG COMPOUND:] synonym: "polyamines" RELATED [ChEBI:] xref: KEGG COMPOUND:27308-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C06702 "KEGG COMPOUND" is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:5135 name: fluvalinate def: "An organofluorine acaricide that has formula C26H22ClF3N2O3." [] synonym: "C26H22ClF3N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluvalinate" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=INISTDXBRIBGOC-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:69409-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C10989 "KEGG COMPOUND" xref: Patent:DE2812169 "Patent" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38657 ! organochlorine acaricide is_a: CHEBI:38804 ! organofluorine insecticide is_a: CHEBI:38806 ! organofluorine acaricide relationship: has_functional_parent CHEBI:27266 ! valine relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide [Term] id: CHEBI:51350 name: cloxacillin(1-) def: "A penicillinate anion that has formula C19H17ClN3O5S." [] synonym: "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(C)onc3-c4ccccc4Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H17ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14+,17-/m1/s1/fC19H17ClN3O5S/h21H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LQOLIRLGBULYKD-RKVFBHPHDW" RELATED InChIKey [ChEBI:] xref: Beilstein:5406065 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:49566 ! cloxacillin [Term] id: CHEBI:51351 name: cloxacillin benzathine def: "A benzathine(2+) salt that has formula C54H56Cl2N8O10S2." [] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc2ccccc2.[H][C@]34SC(C)(C)[C@@H](N3C(=O)[C@H]4NC(=O)c5c(C)onc5-c6ccccc6Cl)C([O-])=O.[H][C@]78SC(C)(C)[C@@H](N7C(=O)[C@H]8NC(=O)c9c(C)onc9-c%10ccccc%10Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "benzathine cloxacillin" RELATED [ChemIDplus:] synonym: "C54H56Cl2N8O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C19H18ClN3O5S.C16H20N2/c2*1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1/f2C19H17ClN3O5S.C16H22N2/h2*21H;17-18H/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=COCFKSXGORCFOW-VTHJHYBLDF" RELATED InChIKey [ChEBI:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:23736-58-5 "CAS Registry Number" is_a: CHEBI:51347 ! benzathine(2+) salt relationship: has_part CHEBI:51350 ! cloxacillin(1-) [Term] id: CHEBI:51352 name: benzylpenicillin benzathine def: "A benzathine(2+) salt that has formula C48H56N6O8S2." [] synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc2ccccc2.[H][C@]34SC(C)(C)[C@@H](N3C(=O)[C@H]4NC(=O)Cc5ccccc5)C([O-])=O.[H][C@]67SC(C)(C)[C@@H](N6C(=O)[C@H]7NC(=O)Cc8ccccc8)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Beacillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "benzathine benzylpenicillin" RELATED INN [ChemIDplus:] synonym: "benzathine benzylpenicilline" RELATED INN [ChemIDplus:] synonym: "benzathini benzylpenicillinum" RELATED INN [ChemIDplus:] synonym: "benzatina bencilpenicilina" RELATED INN [ChemIDplus:] synonym: "benzylpenicillin dibenzylethylenediamine salt" RELATED [ChemIDplus:] synonym: "Bicillin L-A" RELATED BRAND_NAME [ChemIDplus:] synonym: "C48H56N6O8S2" RELATED FORMULA [ChEBI:] synonym: "Cepacilina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Extencilline" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1/f2C16H17N2O4S.C16H22N2/h2*17H;17-18H/q2*-1;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVGLIYRKPOITBQ-MOOMPUDXDA" RELATED InChIKey [ChEBI:] synonym: "Lentopenil" RELATED BRAND_NAME [ChemIDplus:] synonym: "N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-dibenzylethylenediamine bis(benzyl penicillin)" RELATED [ChemIDplus:] synonym: "penicillin G benzathine" RELATED [ChemIDplus:] synonym: "penicillin G benzathine anhydrous" RELATED [ChemIDplus:] synonym: "penicillin G salt of N,N'-dibenzylethylenediamine" RELATED [ChemIDplus:] synonym: "Penidural" RELATED BRAND_NAME [ChemIDplus:] synonym: "Permapen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Tardocillin" RELATED BRAND_NAME [ChemIDplus:] xref: ChemIDplus:1538-09-6 "CAS Registry Number" xref: Patent:US2627491 "Patent" is_a: CHEBI:51347 ! benzathine(2+) salt relationship: has_part CHEBI:51354 ! benzylpenicillin(1-) [Term] id: CHEBI:51353 name: N-carbamoyl-L-alpha-amino acid alt_id: CHEBI:12592 alt_id: CHEBI:7256 synonym: "C3H5N2O3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N-Carbamoyl-L-2-amino acid" RELATED [KEGG COMPOUND:] synonym: "N-carbamoyl-L-2-amino acid (a 2-ureido carboxylate)" RELATED [UniProt:] synonym: "N-Carbamoyl-L-amino acid" RELATED [KEGG COMPOUND:] synonym: "NC(=O)NC([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11529 "KEGG COMPOUND" is_a: CHEBI:21686 ! N-carbamoyl-L-amino acid relationship: is_conjugate_acid_of CHEBI:58865 ! N-carbamoyl-L-alpha-amino acid anion [Term] id: CHEBI:51354 name: benzylpenicillin(1-) def: "A penicillinate anion that has formula C16H17N2O4S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H17N2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1/fC16H17N2O4S/h17H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGSARLDLIJGVTE-VUKJMSHMDD" RELATED InChIKey [ChEBI:] xref: Beilstein:3915298 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:18208 ! benzylpenicillin [Term] id: CHEBI:51355 name: phenoxymethylpenicillin(1-) def: "A penicillinate anion that has formula C16H17N2O5S." [] synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H17N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1/fC16H17N2O5S/h17H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPLBGHOLXOTWMN-QUKGKWIMDV" RELATED InChIKey [ChEBI:] xref: Beilstein:3916461 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:27446 ! phenoxymethylpenicillin [Term] id: CHEBI:51356 name: penicillinate anion alt_id: CHEBI:58108 def: "Any anion formed by loss of a proton from the carboxy group of a penicillin." [] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "penicillin anion" RELATED [ChEBI:] synonym: "penicillin anions" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:47811 ! penamcarboxylate [Term] id: CHEBI:51357 name: cloxacillin sodium def: "An organic sodium salt that has formula C19H17ClN3NaO5S." [] synonym: "3-o-chlorophenyl-5-methyl-4-isoxazolylpenicillin sodium" RELATED [ChemIDplus:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(C)onc3-c4ccccc4Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H17ClN3NaO5S" RELATED FORMULA [ChEBI:] synonym: "cloxacillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "InChI=1/C19H18ClN3O5S.Na/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);/q;+1/p-1/t13-,14+,17-;/m1./s1/fC19H17ClN3O5S.Na/h21H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SCLZRKVZRBKZCR-JKMLNTOADB" RELATED InChIKey [ChEBI:] synonym: "monosodium cloxacillin" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5403885 "Beilstein Registry Number" xref: ChemIDplus:642-78-4 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51350 ! cloxacillin(1-) [Term] id: CHEBI:51358 name: aziridine aldehyde def: "Aziridines containing an aldehyde group." [] synonym: "aziridine aldehydes" RELATED [ChEBI:] synonym: "aziridinoaldehydes" RELATED [ChEBI:] is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:22681 ! aziridines [Term] id: CHEBI:51359 name: alpha,beta-aziridine aldehyde def: "Aziridines containing an aldehyde group where the nitrogen atom of the aziridine and the aldehyde group are separated by a carbon atom." [] synonym: "alpha,beta-aziridine aldehydes" RELATED [ChEBI:] synonym: "alpha,beta-aziridinoaldehydes" RELATED [ChEBI:] is_a: CHEBI:51358 ! aziridine aldehyde [Term] id: CHEBI:5136 name: (3S,5R)-fluvastatin alt_id: CHEBI:362775 def: "A rel-(3R,5S)-fluvastatin that has formula C24H26FNO4." [] synonym: "(-)-(3S,5R)-fluvastatin" RELATED [ChEBI:] synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "Fluvastatin" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJLGEFLZQAZZCD-IZGCACMCDM" RELATED InChIKey [ChEBI:] xref: Beilstein:8169391 "Beilstein Registry Number" xref: KEGG COMPOUND:93957-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C07014 "KEGG COMPOUND" is_a: CHEBI:38561 ! rel-(3R,5S)-fluvastatin relationship: has_role CHEBI:35664 ! hydroxymethylglutaryl-CoA reductase inhibitor relationship: is_enantiomer_of CHEBI:38565 ! (3R,5S)-fluvastatin [Term] id: CHEBI:51360 name: 1-isopropylaziridine-2-carbaldehyde def: "An alpha,beta-aziridine aldehyde that has formula C6H11NO." [] synonym: "1-(1-methylethyl)aziridine-2-carbaldehyde" RELATED [IUPAC:] synonym: "1-(propan-2-yl)aziridine-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C1CN1C(C)C" RELATED SMILES [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO/c1-5(2)7-3-6(7)4-8/h4-6H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RHDNNKQDLVQQLJ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:1446349 "Beilstein Registry Number" is_a: CHEBI:51359 ! alpha,beta-aziridine aldehyde [Term] id: CHEBI:51361 name: benzotriazines def: "Compounds based on a fused triazine and benzene ring skeleton." [] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:51363 name: carbene def: "The electrically neutral species H2C(2.) and its derivatives, in which the carbon is covalently bonded to two univalent groups of any kind or a divalent group and bears two nonbonding electrons, which may be spin-paired (singlet state) or spin-non-paired (triplet state)." [] synonym: "carbenes" EXACT IUPAC_NAME [IUPAC:] synonym: "carbenes" RELATED [ChEBI:] is_a: CHEBI:36872 ! organic radical [Term] id: CHEBI:51364 name: zuclopenthixol alt_id: CHEBI:180351 def: "The (Z)-isomer of clopenthixol." [] synonym: "(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "2-{4-[(3Z)-3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25ClN2OS" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPIAZLQTJBIFN-DVZOWYKEBK" RELATED InChIKey [ChEBI:] synonym: "OCCN1CCN(CC\\C=C2\\c3ccccc3Sc4ccc(Cl)cc24)CC1" RELATED SMILES [ChEBI:] synonym: "zuclopenthixol" RELATED INN [ChemIDplus:] synonym: "zuclopenthixol" RELATED INN [WHO MedNet:] synonym: "zuclopenthixolum" RELATED INN [WHO MedNet:] synonym: "zuclopentixol" RELATED INN [WHO MedNet:] xref: Beilstein:8447014 "Beilstein Registry Number" xref: ChemIDplus:53772-83-1 "CAS Registry Number" xref: DrugBank:DB01624 "DrugBank" xref: KEGG DRUG:D03556 "KEGG DRUG" is_a: CHEBI:59115 ! clopenthixol relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:51365 name: acyl carbene def: "Any compound acyl-C(2.)-R. In organic chemistry, an unspecified acyl carbene is commonly a carboxylic acyl carbene." [] synonym: "acyl carbenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51363 ! carbene [Term] id: CHEBI:51366 name: imidoyl carbene def: "Carbenes having the structure R-C(=NR')-C(2.)-R''." [] synonym: "imidoyl carbenes" RELATED [ChEBI:] synonym: "imidoyl carbenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51363 ! carbene [Term] id: CHEBI:51367 name: vinyl carbene def: "Carbenes having a vinylic group on a carbenic carbon atom, RR'C=CR''-C(2.)-R'''." [] synonym: "RR'C=CR''-C(2.)-R'''" RELATED [IUPAC:] synonym: "vinyl carbenes" EXACT IUPAC_NAME [IUPAC:] synonym: "vinyl carbenes" RELATED [ChEBI:] is_a: CHEBI:51363 ! carbene [Term] id: CHEBI:51368 name: lofexidine alt_id: CHEBI:120130 def: "An imidazole that has formula C11H12Cl2N2O." [] synonym: "2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline" RELATED [ChemIDplus:] synonym: "2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12Cl2N2O" RELATED FORMULA [ChemIDplus:] synonym: "CC(Oc1c(Cl)cccc1Cl)C2=NCCN2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=KSMAGQUYOIHWFS-YHMJCDSICQ" RELATED InChIKey [ChEBI:] synonym: "lofexidina" RELATED INN [WHO MedNet:] synonym: "lofexidine" RELATED INN [WHO MedNet:] synonym: "lofexidine" RELATED INN [ChemIDplus:] synonym: "lofexidinum" RELATED INN [WHO MedNet:] xref: Beilstein:750704 "Beilstein Registry Number" xref: ChemIDplus:31036-80-3 "CAS Registry Number" xref: DrugBank:DB04948 "DrugBank" xref: Patent:DE1935479 "Patent" xref: Patent:US3966757 "Patent" is_a: CHEBI:24780 ! imidazoles relationship: has_role CHEBI:35569 ! alpha-adrenergic agonist [Term] id: CHEBI:51369 name: N-heterocyclic carbene def: "A compound based on a N-heterocycle containing a carbene C(2.) atom directly bonded to one or two of the heterocyclic nitrogen atoms." [] synonym: "N-heterocyclic carbenes" RELATED [ChEBI:] synonym: "NHC" RELATED [ChEBI:] is_a: CHEBI:51363 ! carbene [Term] id: CHEBI:51370 name: dichlorocarbene def: "A carbene that has formula CCl2." [] synonym: "CCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[C]Cl" RELATED SMILES [ChEBI:] synonym: "dichloridocarbon(2.)" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloromethylene" RELATED [NIST Chemistry WebBook:] synonym: "dichloromethylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CCl2/c2-1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PFBUKDPBVNJDEW-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:1616279 "Beilstein Registry Number" xref: ChemIDplus:1605-72-7 "CAS Registry Number" xref: Gmelin:200357 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1605-72-7 "CAS Registry Number" is_a: CHEBI:51363 ! carbene [Term] id: CHEBI:51371 name: muscle relaxant def: "A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis." [] synonym: "muscle relaxants" RELATED [ChEBI:] is_a: CHEBI:51372 ! neuromuscular agent [Term] id: CHEBI:51372 name: neuromuscular agent def: "A drug used for its actions on skeletal muscle." [] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:51373 name: GABA agonist def: "A drug that binds to and activates gamma-aminobutyric acid receptors." [] is_a: CHEBI:51374 ! GABA agent [Term] id: CHEBI:51374 name: GABA agent def: "A substance, such as agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function, used for its pharmacological actions on GABAergic systems." [] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:51375 name: singlet methanediyl def: "A methanediyl that has formula CH2." [] synonym: "[H][C][H]" RELATED SMILES [ChEBI:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "dihydridocarbon(2.) (singlet)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "singlet carbene" RELATED [ChEBI:] is_a: CHEBI:29357 ! methanediyl [Term] id: CHEBI:51376 name: triplet methanediyl def: "A methanediyl that has formula CH2." [] synonym: "[H][C][H]" RELATED SMILES [ChEBI:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "dihydridocarbon(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "triplet carbene" RELATED [ChEBI:] is_a: CHEBI:29357 ! methanediyl [Term] id: CHEBI:51377 name: imidazol-2-ylidenes def: "Carbenes containing an imidazol-2-ylidene skeleton." [] is_a: CHEBI:51369 ! N-heterocyclic carbene [Term] id: CHEBI:51378 name: 1,3-dimethylimidazol-2-ylidene def: "An imidazol-2-ylidene that has formula C5H8N2." [] synonym: "1,3-dimethyl-1,3-dihydro-2H-imidazol-2-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8N2" RELATED FORMULA [ChEBI:] synonym: "CN1[C]N(C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2/c1-6-3-4-7(2)5-6/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PQVRXLRYFUEHNQ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:5424330 "Beilstein Registry Number" xref: Gmelin:814508 "Gmelin Registry Number" is_a: CHEBI:51377 ! imidazol-2-ylidenes [Term] id: CHEBI:51379 name: imidazol-2-ylidene def: "A member of the imidazol-2-ylidenes that has formula C3H4N2." [] synonym: "1,3-dihydro-2H-imidazol-2-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "[C]1NC=CN1" RELATED SMILES [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATQYNBNTEXNNIK-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:1560966 "Beilstein Registry Number" is_a: CHEBI:51377 ! imidazol-2-ylidenes [Term] id: CHEBI:5138 name: fluvoxamine alt_id: CHEBI:154722 def: "A 5-methoxyvalerophenone O-(2-aminoethyl)oxime that has formula C15H21F3N2O2." [] synonym: "(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21F3N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCCC\\C(c1ccc(cc1)C(F)(F)F)=N/OCCN" RELATED SMILES [ChEBI:] synonym: "fluvoxamina" RELATED INN [WHO MedNet:] synonym: "Fluvoxamine" EXACT [KEGG COMPOUND:] synonym: "fluvoxamine" RELATED INN [ChemIDplus:] synonym: "fluvoxamine" RELATED INN [WHO MedNet:] synonym: "fluvoxaminum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=CJOFXWAVKWHTFT-XSFVSMFZBL" RELATED InChIKey [ChEBI:] xref: Beilstein:5583954 "Beilstein Registry Number" xref: ChemIDplus:54739-18-3 "CAS Registry Number" xref: DrugBank:DB00176 "DrugBank" xref: KEGG COMPOUND:54739-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C07571 "KEGG COMPOUND" xref: Patent:NL7503310 "Patent" xref: Patent:US4085225 "Patent" is_a: CHEBI:36815 ! 5-methoxyvalerophenone O-(2-aminoethyl)oxime relationship: has_functional_parent CHEBI:36810 ! (trifluoromethyl)benzene relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor [Term] id: CHEBI:51380 name: doxylamine alt_id: CHEBI:211498 def: "A pyridine that has formula C17H22N2O." [] synonym: "2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine" RELATED [ChemIDplus:] synonym: "2-Dimethylaminoethoxyphenylmethyl-2-picoline" RELATED [ChemIDplus:] synonym: "C17H22N2O" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)CCOC(C)(c1ccccc1)c2ccccn2" RELATED SMILES [ChEBI:] synonym: "Dossilamina" RELATED [ChemIDplus:] synonym: "doxilamina" RELATED INN [WHO MedNet:] synonym: "Doxilminio" RELATED [ChemIDplus:] synonym: "doxylamine" RELATED INN [KEGG DRUG:] synonym: "doxylamine" RELATED INN [WHO MedNet:] synonym: "doxylaminum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HCFDWZZGGLSKEP-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether" RELATED [ChemIDplus:] xref: Beilstein:230379 "Beilstein Registry Number" xref: ChemIDplus:469-21-6 "CAS Registry Number" xref: DrugBank:DB00366 "DrugBank" xref: KEGG DRUG:D07878 "KEGG DRUG" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48873 ! cholinergic antagonist [Term] id: CHEBI:51381 name: succinate salt def: "A salt of succinic acid." [] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:51382 name: hydridocarbon synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "hydridocarbon" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36872 ! organic radical [Term] id: CHEBI:51383 name: hydridocarbon(3.) def: "A hydridocarbon that has formula CH." [] synonym: "[CH]" RELATED SMILES [ChEBI:] synonym: "carbyne" EXACT IUPAC_NAME [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "CH(3.)" RELATED [IUPAC:] synonym: "hydridocarbon(3.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridocarbon(3.) (quartet)" RELATED [IUPAC:] synonym: "InChI=1/CH/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRLIPUYDFBXWCH-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "methanetriyl" RELATED [IUPAC:] synonym: "methylidyne" RELATED [IUPAC:] xref: Beilstein:7801830 "Beilstein Registry Number" xref: Gmelin:24689 "Gmelin Registry Number" is_a: CHEBI:51382 ! hydridocarbon [Term] id: CHEBI:51384 name: D-ascorbic acid alt_id: CHEBI:582502 alt_id: CHEBI:602487 def: "An ascorbic acid that has formula C6H8O6." [] synonym: "(5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [ChemIDplus:] synonym: "D-lyxoascorbic acid" RELATED [ChEBI:] synonym: "D-threo-hex-2-enoic acid gamma-lactone" RELATED [ChEBI:] synonym: "D-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xyloascorbic acid" RELATED [ChEBI:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-MVHIGOERBK" RELATED InChIKey [ChEBI:] xref: Beilstein:84273 "Beilstein Registry Number" xref: ChemIDplus:10504-35-5 "CAS Registry Number" is_a: CHEBI:22652 ! ascorbic acid relationship: is_enantiomer_of CHEBI:29073 ! L-ascorbic acid [Term] id: CHEBI:51385 name: circumcircumcoronene def: "An ortho- and peri-fused polycyclic arene that has formula C96H24." [] synonym: "c1cc2cc3cc4ccc5cc6cc7ccc8cc9cc%10ccc%11cc%12cc%13ccc%14cc%15cc%16ccc%17cc%18cc1c%19c2c%20c3c%21c4c5c%22c6c%23c7c8c%24c9c%25c%10c%11c%26c%12c%27c%13c%14c%28c%15c%29c%16c%17c%30c%18c%19c%31c%20c%32c%21c%22c%33c%23c%24c%34c%25c%26c%35c%27c%28c%36c%29c%30c%31c%37c%32c%33c%34c%35c%36%37" RELATED SMILES [ChEBI:] synonym: "C96H24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C96H24/c1-2-26-14-38-16-28-5-6-30-18-40-20-32-9-11-35-23-42-24-36-12-10-34-22-41-21-33-8-7-31-19-39-17-29-4-3-27-15-37-13-25(1)43-44(26)62-56(38)64-46(28)48(30)66-58(40)68-51(32)53(35)71-60(42)72-54(36)52(34)70-59(41)69-50(33)49(31)67-57(39)65-47(29)45(27)63-55(37)61(43)73-74(62)86-76(64)78(66)88-81(68)83(71)90-84(72)82(70)89-80(69)79(67)87-77(65)75(63)85(73)91-92(86)94(88)96(90)95(89)93(87)91/h1-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=MUFSDFDJYHRYPC-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:2496419 "Beilstein Registry Number" xref: Gmelin:2047616 "Gmelin Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51386 name: circumcoronene def: "An ortho- and peri-fused polycyclic arene that has formula C54H18." [] synonym: "c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c%13c2c%14c3c4c%15c5c6c%16c7c8c%17c9c%10c%18c%11c%12c%13c%19c%14c%15c%16c%17c%18%19" RELATED SMILES [ChEBI:] synonym: "C54H18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C54H18/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICKDBJSKNOTKDQ-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:2495518 "Beilstein Registry Number" xref: Gmelin:2653231 "Gmelin Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51387 name: calix(hetero)arene def: "A calixaromatic compound composed of heteroarylene groups." [] synonym: "calix(hetero)arenes" RELATED [ChEBI:] synonym: "calixheteroarene" RELATED [ChEBI:] synonym: "calixheteroarenes" RELATED [ChEBI:] is_a: CHEBI:51197 ! calixaromatic [Term] id: CHEBI:51388 name: calixpyrrole def: "A macrocycle composed of pyrrole-2,5-diyl groups linked by methylene groups. The number of pyrrole-2,5-diyl units in the macrocycle is denoted by the " [:n] synonym: "calix[n]pyrrole" RELATED [ChEBI:] synonym: "calix[n]pyrroles" RELATED [ChEBI:] synonym: "calixpyrroles" RELATED [ChEBI:] is_a: CHEBI:51389 ! calixpyrroles relationship: has_part CHEBI:51425 ! pyrrole-2,5-diyl group [Term] id: CHEBI:51389 name: calixpyrroles def: "Compounds containing a calixpyrrole skeleton." [] is_a: CHEBI:51387 ! calix(hetero)arene [Term] id: CHEBI:51390 name: meso-decamethylcalix[5]pyrrole def: "A substituted calixpyrrole that has formula C35H45N5." [] synonym: "2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H45N5" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c3ccc([nH]3)C(C)(C)c4ccc([nH]4)C(C)(C)c5ccc([nH]5)C(C)(C)c6ccc1[nH]6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H45N5/c1-31(2)21-11-13-23(36-21)32(3,4)25-15-17-27(38-25)34(7,8)29-19-20-30(40-29)35(9,10)28-18-16-26(39-28)33(5,6)24-14-12-22(31)37-24/h11-20,36-40H,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PIWWNKNNHBQHEI-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:9238703 "Beilstein Registry Number" is_a: CHEBI:51392 ! substituted calixpyrrole relationship: has_parent_hydride CHEBI:51395 ! calix[5]pyrrole [Term] id: CHEBI:51391 name: calix[6]pyrrole def: "A calixpyrrole that has formula C30H30N6." [] synonym: "31,32,33,34,35,36-hexaazaheptacyclo[26.2.1.1(3,6).1(8,11).1(13,16).1(18,21).1(23,26)]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc(Cc7ccc1[nH]7)[nH]6)[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "C30H30N6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H30N6/c1-2-20-14-22-5-6-24(33-22)16-26-9-10-28(35-26)18-30-12-11-29(36-30)17-27-8-7-25(34-27)15-23-4-3-21(32-23)13-19(1)31-20/h1-12,31-36H,13-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPZNEJMSDXKLNF-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:51388 ! calixpyrrole [Term] id: CHEBI:51392 name: substituted calixpyrrole synonym: "substituted calixpyrroles" RELATED [ChEBI:] is_a: CHEBI:51389 ! calixpyrroles [Term] id: CHEBI:51393 name: meso-dodecamethylcalix[6]pyrrole def: "A substituted calixpyrrole that has formula C42H54N6." [] synonym: "2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,32,33,34,35,36-hexaazaheptacyclo[26.2.1.1(3,6).1(8,11).1(13,16).1(18,21).1(23,26)]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H54N6" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c3ccc([nH]3)C(C)(C)c4ccc([nH]4)C(C)(C)c5ccc([nH]5)C(C)(C)c6ccc([nH]6)C(C)(C)c7ccc1[nH]7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H54N6/c1-37(2)25-13-15-27(43-25)38(3,4)29-17-19-31(45-29)40(7,8)33-21-23-35(47-33)42(11,12)36-24-22-34(48-36)41(9,10)32-20-18-30(46-32)39(5,6)28-16-14-26(37)44-28/h13-24,43-48H,1-12H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GVMQSTYLYYBMCU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:8666688 "Beilstein Registry Number" is_a: CHEBI:51392 ! substituted calixpyrrole relationship: has_parent_hydride CHEBI:51391 ! calix[6]pyrrole [Term] id: CHEBI:51394 name: beta-decafluoro-meso-decamethylcalix[5]pyrrole def: "A substituted calixpyrrole that has formula C35H35F10N5." [] synonym: "4,5,9,10,14,15,19,20,24,25-decafluoro-2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H35F10N5" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2[nH]c(c(F)c2F)C(C)(C)c3[nH]c(c(F)c3F)C(C)(C)c4[nH]c(c(F)c4F)C(C)(C)c5[nH]c(c(F)c5F)C(C)(C)c6[nH]c1c(F)c6F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35F10N5/c1-31(2)21-11(36)13(38)23(46-21)32(3,4)25-15(40)17(42)27(48-25)34(7,8)29-19(44)20(45)30(50-29)35(9,10)28-18(43)16(41)26(49-28)33(5,6)24-14(39)12(37)22(31)47-24/h46-50H,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJRVKYBCGFVFRX-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:8891320 "Beilstein Registry Number" is_a: CHEBI:51392 ! substituted calixpyrrole relationship: has_parent_hydride CHEBI:51395 ! calix[5]pyrrole [Term] id: CHEBI:51395 name: calix[5]pyrrole def: "A calixpyrrole that has formula C25H25N5." [] synonym: "26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1[nH]6)[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "C25H25N5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H25N5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10,26-30H,11-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAVTUVNWIBPJKQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:51388 ! calixpyrrole [Term] id: CHEBI:51396 name: dinitrobenzene synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:] synonym: "dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Dinitrobenzol" RELATED [ChEBI:] is_a: CHEBI:48109 ! nitrobenzenes [Term] id: CHEBI:51397 name: 1,3-dinitrobenzene def: "Benzene disubstituted at positions 1 and 3 with nitro groups." [] synonym: "1,3-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dinitrobenzol" RELATED [ChemIDplus:] synonym: "2,4-Dinitrobenzene" RELATED [ChemIDplus:] synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDCYWAQPCXBPJA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "m-Dinitrobenzene" RELATED [ChemIDplus:] synonym: "m-DNB" RELATED [ChemIDplus:] synonym: "meta-Dinitrobenzene" RELATED [ChemIDplus:] synonym: "O=N(=O)c1cccc(c1)N(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1105654 "Beilstein Registry Number" xref: ChemIDplus:99-65-0 "CAS Registry Number" is_a: CHEBI:51396 ! dinitrobenzene [Term] id: CHEBI:51398 name: 1,4-dinitrobenzene alt_id: CHEBI:376916 def: "Benzene disubstituted at positions 1 and 4 with nitro groups." [] synonym: "1,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O4" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYFDQJRXFWGIBS-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "O=N(=O)c1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "p-Dinitrobenzene" RELATED [ChemIDplus:] xref: Beilstein:1105828 "Beilstein Registry Number" xref: ChemIDplus:100-25-4 "CAS Registry Number" is_a: CHEBI:51396 ! dinitrobenzene [Term] id: CHEBI:51399 name: circumcircumpyrene def: "An ortho- and peri-fused polycyclic arene that has formula C80H22." [] synonym: "c1cc2cc3cc4ccc5cc6cc7ccc8cc9ccc%10cc%11cc%12ccc%13cc%14cc%15ccc%16cc1c%17c2c%18c3c%19c4c5c%20c6c%21c7c8c%22c9c%10c%23c%11c%24c%12c%13c%25c%14c%26c%15c%16c%17c%27c%18c%28c%19c%20c%29c%21c%22c%23c%30c%24c%25c(c%26%27)c%28c%29%30" RELATED SMILES [ChEBI:] synonym: "C80H22" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C80H22/c1-5-27-15-35-19-31-9-10-32-21-37-17-29-7-3-25-14-26-4-8-30-18-38-22-34-12-11-33-20-36-16-28-6-2-24-13-23(1)39-43(27)57-51(35)61-47(31)48(32)63-53(37)59-45(29)41(25)56-42(26)46(30)60-54(38)64-50(34)49(33)62-52(36)58-44(28)40(24)55(39)65-67(57)75-71(61)73(63)77-69(59)66(56)70(60)78-74(64)72(62)76(68(58)65)79(75)80(77)78/h1-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGMKMSWTTZJHFL-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51400 name: circumovalene def: "An ortho- and peri-fused polycyclic arene that has formula C66H20." [] synonym: "c1cc2cc3ccc4cc5cc6ccc7cc8ccc9cc%10ccc%11cc%12cc%13ccc%14cc1c%15c2c%16c3c4c%17c5c%18c6c7c%19c8c9c%20c%10c%11c%21c%12c%22c%13c%14c%15c%23c%16c%17c%24c%18c%19c%20c%21c%24c%22%23" RELATED SMILES [ChEBI:] synonym: "C66H20" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C66H20/c1-2-22-14-26-6-10-30-18-34-20-32-12-8-28-16-24-4-3-23-15-27-7-11-31-19-33-17-29-9-5-25-13-21(1)35-36(22)50-40(26)44(30)54-48(34)56-46(32)42(28)52-38(24)37(23)51-41(27)45(31)55-47(33)53-43(29)39(25)49(35)57-58(50)62(54)66-64(56)60(52)59(51)63(55)65(66)61(53)57/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWGPZJNNMXXFQT-UHFFFAOYAT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51401 name: circumpyrene def: "An ortho- and peri-fused polycyclic arene that has formula C42H16." [] synonym: "c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c%11c2c%12c3c4c%13c5c6c7c%14c8c9c(c%10%11)c%12c%13%14" RELATED SMILES [ChEBI:] synonym: "C42H16" RELATED FORMULA [ChEBI:] synonym: "dinaphtho[2,1,8,7-hijk:2',1',8',7'-stuv]ovalene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C42H16/c1-5-19-13-23-9-10-25-15-21-7-3-18-4-8-22-16-26-12-11-24-14-20-6-2-17(1)27-29(19)37-33(23)35(25)39-31(21)28(18)32(22)40-36(26)34(24)38(30(20)27)41(37)42(39)40/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYQKNXGEKCVVCL-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:6453338 "Beilstein Registry Number" xref: Gmelin:2653102 "Gmelin Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51402 name: phenylenediamine def: "A benzene substituted with two amino groups." [] synonym: "benzenediamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2" RELATED FORMULA [ChEBI:] synonym: "diaminobenzene" RELATED [ChEBI:] is_a: CHEBI:23666 ! diamine [Term] id: CHEBI:51403 name: 1,4-phenylenediamine alt_id: CHEBI:521550 def: "Benzene substituted at positions 1 and 4 with amino functions." [] synonym: "1,4-Benzenediamine" RELATED [ChemIDplus:] synonym: "4-Aminoaniline" RELATED [ChemIDplus:] synonym: "4-phenylenediamine" RELATED [ChEMBL:] synonym: "benzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CBCKQZAAMUWICA-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "p-Diaminobenzene" RELATED [ChemIDplus:] synonym: "p-Phenylenediamine" RELATED [ChemIDplus:] synonym: "p-phenylenediamine base" RELATED [ChEBI:] synonym: "para-phenylenediamine" RELATED [ChEBI:] synonym: "paraphenylene-diamine" RELATED [ChEBI:] synonym: "PPD" RELATED [ChEBI:] synonym: "pPDA" RELATED [ChEBI:] synonym: "PPDA" RELATED [ChEBI:] xref: Beilstein:749029 "Beilstein Registry Number" xref: ChEMBL:17827020 "PubMed citation" xref: ChemIDplus:106-50-3 "CAS Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:1395635 "PubMed citation" xref: CiteXplore:15462465 "PubMed citation" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:18844695 "PubMed citation" xref: CiteXplore:19469519 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" xref: NIST Chemistry WebBook:106-50-3 "CAS Registry Number" is_a: CHEBI:51402 ! phenylenediamine relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:51404 name: calixfuran def: "A macrocycle composed of furan-2,5-diyl groups linked by methylene groups. The number of furan-2,5-diyl units in the macrocycle is denoted by the " [:n] synonym: "calix[n]furan" RELATED [ChEBI:] synonym: "calix[n]furans" RELATED [ChEBI:] is_a: CHEBI:51405 ! calixfurans relationship: has_part CHEBI:51428 ! furan-2,5-diyl group [Term] id: CHEBI:51405 name: calixfurans def: "Compounds containing a calixfuran skeleton." [] is_a: CHEBI:51387 ! calix(hetero)arene [Term] id: CHEBI:51406 name: calix[5]furan def: "A calixfuran that has formula C25H20O5." [] synonym: "26,27,28,29,30-pentaoxahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1o6)o5)o4)o3)o2" RELATED SMILES [ChEBI:] synonym: "C25H20O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H20O5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10H,11-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NBHWNHCXSQNAKB-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:6353579 "Beilstein Registry Number" is_a: CHEBI:51404 ! calixfuran [Term] id: CHEBI:51407 name: calix[4]furan def: "A calixfuran that has formula C20H16O4." [] synonym: "21,22,23,24-tetraoxapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1(20),3,5,8,10,13,15,18-octaene" EXACT IUPAC_NAME [IUPAC:] synonym: "21,22,23,24-tetraoxaporphyrinogen" RELATED [ChEBI:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1o5)o4)o3)o2" RELATED SMILES [ChEBI:] synonym: "C20H16O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H16O4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8H,9-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LFSWIAPTBBGRDH-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:5767473 "Beilstein Registry Number" is_a: CHEBI:51404 ! calixfuran [Term] id: CHEBI:51408 name: substituted calixfuran synonym: "substituted calixfurans" RELATED [ChEBI:] is_a: CHEBI:51405 ! calixfurans [Term] id: CHEBI:51409 name: beta-decaethylcalix[5]furan def: "A substituted calixfuran that has formula C45H60O5." [] synonym: "4,5,9,10,14,15,19,20,24,25-decaethyl-26,27,28,29,30-pentaoxahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H60O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c2Cc3oc(Cc4oc(Cc5oc(Cc6oc(Cc(o2)c1CC)c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H60O5/c1-11-26-27(12-2)37-22-39-30(15-5)31(16-6)41(48-39)24-43-34(19-9)35(20-10)45(50-43)25-44-33(18-8)32(17-7)42(49-44)23-40-29(14-4)28(13-3)38(47-40)21-36(26)46-37/h11-25H2,1-10H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FFZNHBLUOGSJBK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:6626908 "Beilstein Registry Number" is_a: CHEBI:51408 ! substituted calixfuran relationship: has_parent_hydride CHEBI:51406 ! calix[5]furan [Term] id: CHEBI:5141 name: fomepizole alt_id: CHEBI:361343 def: "A 1H-pyrazole that has formula C4H6N2." [] synonym: "4-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylpyrazol" RELATED [ChemIDplus:] synonym: "4-Methylpyrazole" RELATED [KEGG COMPOUND:] synonym: "Antizol" RELATED BRAND_NAME [DrugBank:] synonym: "C4H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "fomepizol" RELATED INN [DrugBank:] synonym: "fomepizole" RELATED INN [DrugBank:] synonym: "fomepizolum" RELATED INN [DrugBank:] synonym: "InChI=1/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=RIKMMFOAQPJVMX-JSWHHWTPCA" RELATED InChIKey [ChEBI:] xref: Beilstein:105204 "Beilstein Registry Number" xref: ChemIDplus:7554-65-6 "CAS Registry Number" xref: DrugBank:DB01213 "DrugBank" xref: KEGG COMPOUND:C07837 "KEGG COMPOUND" xref: KEGG DRUG:D00707 "KEGG DRUG" is_a: CHEBI:17241 ! 1H-pyrazole relationship: has_role CHEBI:50247 ! antidote relationship: has_role CHEBI:50267 ! protective agent relationship: has_role CHEBI:50269 ! alcohol dehydrogenase inhibitor [Term] id: CHEBI:51410 name: quaterrylene def: "An ortho- and peri-fused polycyclic arene that has formula C40H20." [] synonym: "benzo[1,2,3-cd:4,5,6-c'd']diperylene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[10,5]anthra[9,1,2-cde]dibenzo[kl,rst]pentaphene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[5,10]anthra[9,1,2-cde]dibenzo[kl,rst]pentaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc2cccc3c4ccc5c6ccc7c8cccc9cccc(c%10ccc(c%11ccc(c(c1)c23)c4c5%11)c6c7%10)c89" RELATED SMILES [ChEBI:] synonym: "C40H20" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGVMPKQSTZIOIU-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:2067271 "Beilstein Registry Number" xref: ChemIDplus:188-73-8 "CAS Registry Number" xref: NIST Chemistry WebBook:188-73-8 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51411 name: circumbiphenyl def: "An ortho- and peri-fused polycyclic arene that has formula C38H16." [] synonym: "c1cc2ccc3c4ccc5ccc6ccc7ccc8c9ccc%10ccc1c%11c2c3c(c9c%10%11)c%12c4c5c6c7c8%12" RELATED SMILES [ChEBI:] synonym: "C38H16" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BEWSIRCXMVBNRU-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene" RELATED [NIST Chemistry WebBook:] synonym: "naphtho[7',8',1',2':5,10,4]anthra[1,9,8-abcd]coronene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2341984 "Beilstein Registry Number" xref: ChemIDplus:41163-25-1 "CAS Registry Number" xref: NIST Chemistry WebBook:41163-25-1 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51412 name: circumanthracene def: "An ortho- and peri-fused polycyclic arene that has formula C40H16." [] synonym: "c1cc2ccc3cc4cc5ccc6ccc7ccc8cc9cc%10ccc1c%11c2c3c%12c4c%13c5c6c7c8c%13c9c%12c%10%11" RELATED SMILES [ChEBI:] synonym: "C40H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H16/c1-2-18-6-10-22-14-26-16-24-12-8-20-4-3-19-7-11-23-15-25-13-21-9-5-17(1)27-28(18)32(22)38-36(26)40-34(24)30(20)29(19)33(23)39(40)35(25)37(38)31(21)27/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WEDMWEAVHLDAAH-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "phenanthro[3,4,5,6-bcdef]ovalene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2491635 "Beilstein Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51413 name: circumtrindene def: "An ortho- and peri-fused polycyclic arene that has formula C36H12." [] synonym: "c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c%10c2c%11c(c9%10)c%12c8c7c6c%12c%13c5c4c3c%11%13" RELATED SMILES [ChEBI:] synonym: "C36H12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H12/c1-7-16-17-9-3-14-5-11-20-21-12-6-15-4-10-19-18-8-2-13(1)22-25(16)31-32(26(18)22)34-28(19)24(15)30(21)36(34)35-29(20)23(14)27(17)33(31)35/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QMGQDOOJOCPYIA-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "triacenaphtho[3,2,1,8-cdefg:3',2',1',8'-ijklm:3'',2'',1'',8''-opqra]triphenylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7604302 "Beilstein Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51414 name: hexacyclopentacoronene def: "An ortho- and peri-fused polycyclic arene that has formula C36H12." [] synonym: "c1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c%11ccc%12c1c2c%13c(c%11%12)c(c9%10)c(c78)c(c56)c%13c34" RELATED SMILES [ChEBI:] synonym: "C36H12" RELATED FORMULA [ChEBI:] synonym: "hexacyclopenta[bc,ef,hi,kl,no,qr]coronene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C36H12/c1-2-14-16-5-6-19-20-9-10-22-24-12-11-23-21-8-7-18-17-4-3-15-13(1)25(14)31-32(26(15)17)34(28(18)21)36(30(23)24)35(29(20)22)33(31)27(16)19/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPYSJPHHGZPDFC-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:6445592 "Beilstein Registry Number" xref: NIST Chemistry WebBook:96928-78-8 "CAS Registry Number" is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene [Term] id: CHEBI:51415 name: calixresorc[4]arene def: "A calixresorcarene that has formula C28H24O8." [] synonym: "C28H24O8" RELATED FORMULA [ChEBI:] synonym: "calix[4]resorcinarene" RELATED [ChEBI:] synonym: "InChI=1/C28H24O8/c29-21-9-22(30)14-1-13(21)5-15-2-17(25(33)10-23(15)31)7-19-4-20(28(36)12-27(19)35)8-18-3-16(6-14)24(32)11-26(18)34/h1-4,9-12,29-36H,5-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YVGKLVZOQWYWTI-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc1c2)c(O)cc5O)c(O)cc4O)c(O)cc3O" RELATED SMILES [ChEBI:] synonym: "pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,6,10,12,16,18,22,24-octol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6675733 "Beilstein Registry Number" is_a: CHEBI:51416 ! calixresorcarene relationship: has_parent_hydride CHEBI:51202 ! calix[4]arene [Term] id: CHEBI:51416 name: calixresorcarene def: "A macrocycle composed of 4,6-dihydroxy-1,3-phenylene groups linked by methylene groups. The number of 4,6-dihydroxy-1,3-phenylene units in the macrocycle is denoted by the " [:n] synonym: "calixresorc[n]arene" RELATED [ChEBI:] synonym: "calixresorcinarene" RELATED [ChEBI:] is_a: CHEBI:51417 ! calixresorcarenes relationship: has_part CHEBI:51421 ! 4,6-dihydroxy-1,3-phenylene group [Term] id: CHEBI:51417 name: calixresorcarenes def: "Compounds containing a calixresorcarene skeleton." [] synonym: "calixresorcinarenes" RELATED [ChEBI:] synonym: "resorcarene" RELATED [ChEBI:] synonym: "resorcinarene" RELATED [ChEBI:] is_a: CHEBI:51200 ! substituted calixarene [Term] id: CHEBI:51418 name: calixresorc[6]arene def: "A calixresorcarene that has formula C42H36O12." [] synonym: "C42H36O12" RELATED FORMULA [ChEBI:] synonym: "heptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C42H36O12/c43-31-13-32(44)20-1-19(31)7-21-2-23(35(47)14-33(21)45)9-25-4-27(39(51)16-37(25)49)11-29-6-30(42(54)18-41(29)53)12-28-5-26(38(50)17-40(28)52)10-24-3-22(8-20)34(46)15-36(24)48/h1-6,13-18,43-54H,7-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QUESIFOHXFULEG-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc6cc(Cc7cc(Cc1c2)c(O)cc7O)c(O)cc6O)c(O)cc5O)c(O)cc4O)c(O)cc3O" RELATED SMILES [ChEBI:] is_a: CHEBI:51416 ! calixresorcarene relationship: has_parent_hydride CHEBI:51252 ! calix[6]arene [Term] id: CHEBI:51419 name: substituted calixresorcarene is_a: CHEBI:51417 ! calixresorcarenes [Term] id: CHEBI:51420 name: 2,8,14,20-tetrapentylcalixresorc[4]arene def: "A substituted calixresorcarene that has formula C48H64O8." [] synonym: "2,8,14,20-tetrapentylpentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,6,10,12,16,18,22,24-octol" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H64O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H64O8/c1-5-9-13-17-29-33-21-35(43(51)25-41(33)49)30(18-14-10-6-2)37-23-39(47(55)27-45(37)53)32(20-16-12-8-4)40-24-38(46(54)28-48(40)56)31(19-15-11-7-3)36-22-34(29)42(50)26-44(36)52/h21-32,49-56H,5-20H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LRJAHNNLOBUXBG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:4226229 "Beilstein Registry Number" is_a: CHEBI:51419 ! substituted calixresorcarene relationship: has_functional_parent CHEBI:51415 ! calixresorc[4]arene [Term] id: CHEBI:51421 name: 4,6-dihydroxy-1,3-phenylene group synonym: "4,6-dihydroxybenzene-1,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51423 ! dihydroxyphenylene group relationship: is_substituent_group_from CHEBI:27810 ! resorcinol [Term] id: CHEBI:51422 name: organodiyl group def: "Any organic substituent group, regardless of functional type, having two free valences at carbon atom(s)." [] synonym: "organodiyl groups" RELATED [ChEBI:] is_a: CHEBI:51446 ! organic divalent group [Term] id: CHEBI:51423 name: dihydroxyphenylene group synonym: "C6H4O2" RELATED FORMULA [ChEBI:] synonym: "dihydroxybenzenediyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51422 ! organodiyl group [Term] id: CHEBI:51424 name: 1H-pyrrolediyl group synonym: "1H-pyrrolediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51422 ! organodiyl group relationship: is_substituent_group_from CHEBI:19203 ! 1H-pyrrole [Term] id: CHEBI:51425 name: pyrrole-2,5-diyl group synonym: "1H-pyrrole-2,5-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51424 ! 1H-pyrrolediyl group [Term] id: CHEBI:51426 name: pyrrole-3,4-diyl group synonym: "1H-pyrrole-3,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51424 ! 1H-pyrrolediyl group [Term] id: CHEBI:51427 name: furandiyl group synonym: "C4H2O" RELATED FORMULA [ChEBI:] synonym: "furandiyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51422 ! organodiyl group relationship: is_substituent_group_from CHEBI:35559 ! furan [Term] id: CHEBI:51428 name: furan-2,5-diyl group synonym: "C4H2O" RELATED FORMULA [ChEBI:] synonym: "furan-2,5-diyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51427 ! furandiyl group [Term] id: CHEBI:51429 name: furan-3,4-diyl group synonym: "C4H2O" RELATED FORMULA [ChEBI:] synonym: "furan-3,4-diyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51427 ! furandiyl group [Term] id: CHEBI:51430 name: cucurbiturils def: "Compounds based on cucurbituril skeleton." [] synonym: "Cucurbiturile" RELATED [ChEBI:] synonym: "cucurbituriles" RELATED [ChEBI:] synonym: "cucurbiturilos" RELATED [ChEBI:] is_a: CHEBI:51026 ! macrocycle [Term] id: CHEBI:51431 name: cucurbituril def: "A macrocycle consisting of repeating 2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl (glycoluril) units linked by methylene groups. The number of glycoluril units in the macrocycle is denoted by the " [:n] synonym: "CB[n]" RELATED [ChEBI:] synonym: "cucurbit[n]uril" RELATED [ChEBI:] synonym: "cucurbit[n]urils" RELATED [ChEBI:] synonym: "cucurbiturile" RELATED [ChEBI:] synonym: "cucurbiturilo" RELATED [ChEBI:] is_a: CHEBI:51430 ! cucurbiturils relationship: has_part CHEBI:51448 ! cis-glycoluril residue [Term] id: CHEBI:51432 name: cucurbit[6]uril def: "A cucurbituril that has formula C36H36N24O12." [] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N%14CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN2C%14=O)[C@]4([H])[C@@]5%19[H])[C@]6([H])[C@@]7%18[H])[C@]8([H])[C@@]9%17[H])[C@]%10([H])[C@@]%11%16[H])[C@]%12([H])[C@@]%13%15[H]" RELATED SMILES [ChEBI:] synonym: "C36H36N24O12" RELATED FORMULA [ChEBI:] synonym: "CB[6]" RELATED [ChEBI:] synonym: "cucurbituril" RELATED [ChemIDplus:] synonym: "dodecahydro-1H,4H,14H,17H-2,16:3,15-dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno(1',6':5,6,7)cycloocta(1,2,3-gh:1',2',3'-g'h')cycloocta(1,2,3-cd:5,6,7-c'd')dipentalene-1,4,6,8,10,12,14,17,19,21,23,25-dodecone" RELATED [ChEBI:] synonym: "InChI=1/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-" RELATED InChI [ChEBI:] synonym: "InChIKey=MSBXTPRURXJCPF-DQWIULQBBH" RELATED InChIKey [ChEBI:] xref: Beilstein:4933186 "Beilstein Registry Number" xref: ChemIDplus:80262-44-8 "CAS Registry Number" xref: Gmelin:1445189 "Gmelin Registry Number" xref: Gmelin:1445227 "Gmelin Registry Number" is_a: CHEBI:51431 ! cucurbituril [Term] id: CHEBI:51433 name: cucurbit[8]uril def: "A cucurbituril that has formula C48H48N32O16." [] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@]1([H])N%18CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN2C%18=O)[C@]4([H])[C@@]5%25[H])[C@]6([H])[C@@]7%24[H])[C@]8([H])[C@@]9%23[H])[C@]%10([H])[C@@]%11%22[H])[C@]%12([H])[C@@]%13%21[H])[C@]%14([H])[C@@]%15%20[H])[C@]%16([H])[C@@]%17%19[H]" RELATED SMILES [ChEBI:] synonym: "C48H48N32O16" RELATED FORMULA [ChEBI:] synonym: "CB[8]" RELATED [ChEBI:] synonym: "InChI=1/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-" RELATED InChI [ChEBI:] synonym: "InChIKey=CONWISUOKHSUDR-LBCLZKRDBI" RELATED InChIKey [ChEBI:] xref: Beilstein:8895183 "Beilstein Registry Number" xref: Gmelin:1667104 "Gmelin Registry Number" is_a: CHEBI:51431 ! cucurbituril [Term] id: CHEBI:51434 name: cucurbit[7]uril def: "A cucurbituril that has formula C42H42N28O14." [] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N%16CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN2C%16=O)[C@]4([H])[C@@]5%22[H])[C@]6([H])[C@@]7%21[H])[C@]8([H])[C@@]9%20[H])[C@]%10([H])[C@@]%11%19[H])[C@]%12([H])[C@@]%13%18[H])[C@]%14([H])[C@@]%15%17[H]" RELATED SMILES [ChEBI:] synonym: "C42H42N28O14" RELATED FORMULA [ChEBI:] synonym: "CB[7]" RELATED [ChEBI:] synonym: "InChI=1/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDOBFUIMGBWEAB-XGFHMVPTBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:9038507 "Beilstein Registry Number" xref: Gmelin:2047207 "Gmelin Registry Number" is_a: CHEBI:51431 ! cucurbituril [Term] id: CHEBI:51435 name: cucurbit[5]uril def: "A cucurbituril that has formula C30H30N20O10." [] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N%12CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN2C%12=O)[C@]4([H])[C@@]5%16[H])[C@]6([H])[C@@]7%15[H])[C@]8([H])[C@@]9%14[H])[C@]%10([H])[C@@]%11%13[H]" RELATED SMILES [ChEBI:] synonym: "C30H30N20O10" RELATED FORMULA [ChEBI:] synonym: "CB[5]" RELATED [ChEBI:] synonym: "InChI=1/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+" RELATED InChI [ChEBI:] synonym: "InChIKey=VKSVEHYLRGITRK-QVQDFVARBE" RELATED InChIKey [ChEBI:] xref: Beilstein:9036846 "Beilstein Registry Number" xref: Gmelin:2632103 "Gmelin Registry Number" is_a: CHEBI:51431 ! cucurbituril [Term] id: CHEBI:51436 name: cucurbit[7]uril--oxaliplatin def: "A cucurbituril clathrate that has formula C50H56N30O18Pt." [] synonym: "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]13OC(=O)C(=O)O3.[H][C@@]45N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN(C6=O)[C@]4([H])N%19CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN5C%19=O)[C@]7([H])[C@@]8%25[H])[C@]9([H])[C@@]%10%24[H])[C@]%11([H])[C@@]%12%23[H])[C@]%13([H])[C@@]%14%22[H])[C@]%15([H])[C@@]%16%21[H])[C@]%17([H])[C@@]%18%20[H]" RELATED SMILES [ChEBI:] synonym: "C50H56N30O18Pt" RELATED FORMULA [ChEBI:] synonym: "cucurbit[7]uril--oxaliplatin complex (1:1)" RELATED [ChEBI:] synonym: "InChI=1/C42H42N28O14.C6H14N2.C2H2O4.Pt/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73;7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h15-28H,1-14H2;5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;;+2/p-2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+;5-,6-;;/m.1../s1/fC42H42N28O14.C6H14N2.C2O4.Pt/q;;-2;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OSXRTFYXDINGDM-BPZZKPLUDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:51437 ! cucurbituril clathrate relationship: has_part CHEBI:31941 ! oxaliplatin relationship: has_part CHEBI:51434 ! cucurbit[7]uril [Term] id: CHEBI:51437 name: cucurbituril clathrate synonym: "cucurbituril clathrates" RELATED [ChEBI:] is_a: CHEBI:39024 ! clathrate compound [Term] id: CHEBI:51438 name: D-isoascorbic acid def: "An ascorbic acid that has formula C6H8O6." [] synonym: "(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "Araboascorbic acid" RELATED [ChemIDplus:] synonym: "C6H8O6" RELATED FORMULA [ChemIDplus:] synonym: "D-Araboascorbic acid" RELATED [ChemIDplus:] synonym: "D-Erythorbic acid" RELATED [ChemIDplus:] synonym: "D-erythro-hex-2-enonic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "D-erythro-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythorbic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-DUZGATOHBV" RELATED InChIKey [ChEBI:] synonym: "Isoascorbic acid" RELATED [ChemIDplus:] synonym: "Isovitamin C" RELATED [ChemIDplus:] xref: Beilstein:84271 "Beilstein Registry Number" xref: ChemIDplus:89-65-6 "CAS Registry Number" is_a: CHEBI:22652 ! ascorbic acid [Term] id: CHEBI:51439 name: cucurbit[10]uril def: "A cucurbituril that has formula C60H60N40O20." [] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N%22CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN%30C(=O)N(CN%31C(=O)N(CN2C%22=O)[C@]4([H])[C@@]5%31[H])[C@]6([H])[C@@]7%30[H])[C@]8([H])[C@@]9%29[H])[C@]%10([H])[C@@]%11%28[H])[C@]%12([H])[C@@]%13%27[H])[C@]%14([H])[C@@]%15%26[H])[C@]%16([H])[C@@]%17%25[H])[C@]%18([H])[C@@]%19%24[H])[C@]%20([H])[C@@]%21%23[H]" RELATED SMILES [ChEBI:] synonym: "C60H60N40O20" RELATED FORMULA [ChEBI:] synonym: "CB[10]" RELATED [ChEBI:] synonym: "InChI=1/C60H60N40O20/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103/h21-40H,1-20H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-" RELATED InChI [ChEBI:] synonym: "InChIKey=AJJRSBHJPIUSSF-YUMGADRSBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:10773716 "Beilstein Registry Number" is_a: CHEBI:51431 ! cucurbituril [Term] id: CHEBI:51440 name: L-isoascorbic acid def: "An ascorbic acid that has formula C6H8O6." [] synonym: "(5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWBSHSKHKDKBQ-VHUNDSFIBI" RELATED InChIKey [ChEBI:] synonym: "L-araboascorbic acid" RELATED [ChEBI:] synonym: "L-erythro-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Isoascorbinsaeure" RELATED [ChEBI:] xref: Beilstein:84274 "Beilstein Registry Number" is_a: CHEBI:22652 ! ascorbic acid [Term] id: CHEBI:51441 name: cucurbit[5]uril--cucurbit[10]uril def: "A cucurbituril clathrate that has formula C90H90N60O30." [] synonym: "[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N%12CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN2C%12=O)[C@]4([H])[C@@]5%16[H])[C@]6([H])[C@@]7%15[H])[C@]8([H])[C@@]9%14[H])[C@]%10([H])[C@@]%11%13[H].[H][C@@]%17%18N%19CN%20C(=O)N%21CN%22C(=O)N%23CN%24C(=O)N%25CN%26C(=O)N%27CN%28C(=O)N%29CN%30C(=O)N%31CN%32C(=O)N%33CN%34C(=O)N%35CN%36C(=O)N%37CN(C%19=O)[C@]%17([H])N%38CN%39C(=O)N(CN%40C(=O)N(CN%41C(=O)N(CN%42C(=O)N(CN%43C(=O)N(CN%44C(=O)N(CN%45C(=O)N(CN%46C(=O)N(CN%47C(=O)N(CN%18C%38=O)[C@]%20([H])[C@@]%21%47[H])[C@]%22([H])[C@@]%23%46[H])[C@]%24([H])[C@@]%25%45[H])[C@]%26([H])[C@@]%27%44[H])[C@]%28([H])[C@@]%29%43[H])[C@]%30([H])[C@@]%31%42[H])[C@]%32([H])[C@@]%33%41[H])[C@]%34([H])[C@@]%35%40[H])[C@]%36([H])[C@@]%37%39[H]" RELATED SMILES [ChEBI:] synonym: "C90H90N60O30" RELATED FORMULA [ChEBI:] synonym: "cucurbit[5]uril--cucurbit[10]uril complex (1:1)" RELATED [ChEBI:] synonym: "InChI=1/C60H60N40O20.C30H30N20O10/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103;51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h21-40H,1-20H2;11-20H,1-10H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-;11-,12+,13+,14-,15-,16+,17+,18-,19-,20+" RELATED InChI [ChEBI:] synonym: "InChIKey=PKGYPSDXRRISTA-HSAXTXBVBF" RELATED InChIKey [ChEBI:] xref: Beilstein:10773873 "Beilstein Registry Number" is_a: CHEBI:51437 ! cucurbituril clathrate relationship: has_part CHEBI:51435 ! cucurbit[5]uril relationship: has_part CHEBI:51439 ! cucurbit[10]uril [Term] id: CHEBI:51442 name: perhydroxycucurbit[6]uril def: "A substituted cucurbituril that has formula C36H36N24O24." [] synonym: "C36H36N24O24" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H36N24O24/c61-13-37-1-38-14(62)40-3-46-18(66)50-8-54-22(70)58-11-57-21(69)53-7-49-17(65)45-2-39(13)27(75)25(37,73)41-4-42-16(64)44(28(40,76)26(38,42)74)6-48-20(68)52(32(50,80)30(46,48)78)10-56-24(72)60(36(58,84)34(54,56)82)12-59-23(71)55(33(53,81)35(57,59)83)9-51-19(67)47(5-43(27)15(41)63)29(45,77)31(49,51)79/h73-84H,1-12H2/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-" RELATED InChI [ChEBI:] synonym: "InChIKey=KPGXAHGJVOABRF-VROCLDNVBC" RELATED InChIKey [ChEBI:] synonym: "O[C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1(O)N%14CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN2C%14=O)[C@]4(O)[C@@]5%19O)[C@]6(O)[C@@]7%18O)[C@]8(O)[C@@]9%17O)[C@]%10(O)[C@@]%11%16O)[C@]%12(O)[C@@]%13%15O" RELATED SMILES [ChEBI:] xref: Beilstein:9544391 "Beilstein Registry Number" is_a: CHEBI:51443 ! substituted cucurbituril relationship: has_functional_parent CHEBI:51432 ! cucurbit[6]uril [Term] id: CHEBI:51443 name: substituted cucurbituril is_a: CHEBI:51430 ! cucurbiturils [Term] id: CHEBI:51444 name: organic tetravalent group is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:51445 name: organic trivalent group is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:51446 name: organic divalent group is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:51447 name: organic univalent group is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:51448 name: cis-glycoluril residue synonym: "C4H2N4O2" RELATED FORMULA [ChEBI:] synonym: "cis-2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6(2H,5H)-tetrayl" RELATED [ChEBI:] synonym: "cis-2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl" RELATED [ChEBI:] is_a: CHEBI:51449 ! glycoluril residue relationship: is_substituent_group_from CHEBI:37083 ! cis-glycoluril [Term] id: CHEBI:51449 name: glycoluril residue synonym: "2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6(2H,5H)-tetrayl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl group" RELATED [ChEBI:] synonym: "C4H2N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:51444 ! organic tetravalent group relationship: is_substituent_group_from CHEBI:42946 ! glycoluril [Term] id: CHEBI:51450 name: bosentan alt_id: CHEBI:193617 def: "A primary alcohol that has formula C27H29N5O6S." [] synonym: "4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide" RELATED [ChemIDplus:] synonym: "4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "bosentan" RELATED INN [ChemIDplus:] synonym: "bosentan" RELATED INN [WHO MedNet:] synonym: "bosentanum" RELATED INN [WHO MedNet:] synonym: "C27H29N5O6S" RELATED FORMULA [KEGG DRUG:] synonym: "COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)-c4ncccn4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJPICJJJRGTNOD-OKPOJWAQCQ" RELATED InChIKey [ChEBI:] synonym: "p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] xref: ChemIDplus:147536-97-8 "CAS Registry Number" xref: DrugBank:DB00559 "DrugBank" xref: KEGG DRUG:D07538 "KEGG DRUG" xref: Patent:US2986573 "Patent" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:39447 ! pyrimidines relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:51451 ! endothelin receptor antagonist [Term] id: CHEBI:51451 name: endothelin receptor antagonist def: "A endothelin receptor antagonist is a drug which blocks endothelin receptors." [] synonym: "ERA" RELATED [ChEBI:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:51452 name: endothelin A receptor antagonist def: "A endothelin receptor antagonist is a drug which selectively blocks endothelin A receptors." [] is_a: CHEBI:51451 ! endothelin receptor antagonist [Term] id: CHEBI:51453 name: (S)-carnitinium def: "A carnitinium that has formula C7H16NO3." [] synonym: "(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1/fC7H16NO3/h10H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHIQHXFUZVPYII-XVZASJLTDS" RELATED InChIKey [ChEBI:] xref: Beilstein:4291981 "Beilstein Registry Number" is_a: CHEBI:3424 ! carnitinium relationship: is_conjugate_acid_of CHEBI:11060 ! (S)-carnitine relationship: is_enantiomer_of CHEBI:39547 ! (R)-carnitinium [Term] id: CHEBI:51454 name: cyclopropanes def: "Cyclopropane and its derivatives formed by substitution." [] is_a: CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:51455 name: cyclopropenes def: "Cyclopropene and its derivatives formed by substitution." [] is_a: CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:51456 name: cyclopropylcarboxamide def: "Carboxamides RC(=O)NR'R'' where R is a cyclopropyl group." [] synonym: "[*]N([*])C(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "cyclopropylcarboxamides" RELATED [ChEBI:] is_a: CHEBI:37622 ! carboxamide relationship: has_part CHEBI:30364 ! cyclopropyl group [Term] id: CHEBI:51457 name: cyclopropanecarboxamide alt_id: CHEBI:386219 def: "A cyclopropylcarboxamide that has formula C4H7NO." [] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] synonym: "carbamoylcyclopropane" RELATED [ChemIDplus:] synonym: "cyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropyl carboxamide" RELATED [NIST Chemistry WebBook:] synonym: "cyclopropylcarboxamide" RELATED [ChemIDplus:] synonym: "InChI=1/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)/f/h5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AIMMVWOEOZMVMS-GLFQYTTQCM" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C1CC1" RELATED SMILES [ChEBI:] xref: Beilstein:1924346 "Beilstein Registry Number" xref: ChemIDplus:6228-73-5 "CAS Registry Number" xref: NIST Chemistry WebBook:6228-73-5 "CAS Registry Number" is_a: CHEBI:51456 ! cyclopropylcarboxamide [Term] id: CHEBI:51458 name: (+)-epi-isozizaene def: "A sesquiterpene that has formula C15H24." [] synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-ene" RELATED [IUPAC:] synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12?,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYLSPJUZBPWJGC-PJRDJYAKBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:51459 name: N,N-dimethylcyclopropanecarboxamide def: "A cyclopropylcarboxamide that has formula C6H11NO." [] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO/c1-7(2)6(8)5-3-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DVQLGAFYVKJEDE-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethylcyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:17696-23-0 "CAS Registry Number" xref: Gmelin:486228 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17696-23-0 "CAS Registry Number" is_a: CHEBI:51456 ! cyclopropylcarboxamide [Term] id: CHEBI:51460 name: albaflavenone def: "A carbocyclic antibiotic that has formula C15H22O." [] synonym: "(+)-epi-isozizaen-5-one" RELATED [ChEBI:] synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-one" RELATED [IUPAC:] synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "albaflavenone" EXACT [IUBMB:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11?,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHUZZAXJEJPUGA-YSTXANQKBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid is_a: CHEBI:49319 ! carbocyclic antibiotic relationship: has_parent_hydride CHEBI:51458 ! (+)-epi-isozizaene [Term] id: CHEBI:51461 name: SYBR Green I def: "SYBR Green I is a cationic unsymmetrical cyanine dye used as a nucleic acid stain in molecular biology. SYBR Green I binds to double-stranded DNA." [] synonym: "(E)-2-((2-((3-(dimethylamino)propyl)(propyl)amino)-1-phenylquinolin-4(1H)-ylidene)methyl)-3-methylbenzo[d]thiazol-3-ium" RELATED [ChEBI:] synonym: "2-[N-(3-dimethylaminopropyl)-N-propylamino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium" RELATED [ChEBI:] synonym: "2-{(E)-[2-{[3-(dimethylamino)propyl](propyl)amino}-1-phenylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{[3-(dimethylamino)propyl](propyl)amino}-4-[(E)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H37N4S" RELATED FORMULA [ChEBI:] synonym: "CCCN(CCCN(C)C)C1=C/C(=C\\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGNLCCVKSWNSDG-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:9883000 "Beilstein Registry Number" xref: ChemIDplus:163795-75-3 "CAS Registry Number" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:51121 ! fluorescent dye [Term] id: CHEBI:51462 name: alkyllithium compound def: "An organolithium compound where an alkyl group is bound to a lithium atom." [] is_a: CHEBI:51186 ! organolithium compound [Term] id: CHEBI:51463 name: alkenyllithium compound def: "An organolithium compound where an alkenyl group is bound to a lithium atom." [] synonym: "alkenyllithium compounds" RELATED [ChEBI:] is_a: CHEBI:51186 ! organolithium compound [Term] id: CHEBI:51464 name: alkynyllithium compound def: "An organolithium compound where an alkynyl group is bound to a lithium atom." [] synonym: "alkynyllithium compounds" RELATED [ChEBI:] is_a: CHEBI:51186 ! organolithium compound [Term] id: CHEBI:51465 name: aryllithium compound def: "An organolithium compound where an aryl group is bound to a lithium atom." [] synonym: "aryllithium compounds" RELATED [ChEBI:] is_a: CHEBI:51186 ! organolithium compound [Term] id: CHEBI:51466 name: vinyllithium compound def: "Vinyllithium and its substutution derivatives." [] synonym: "vinyllithium compounds" RELATED [ChEBI:] is_a: CHEBI:51186 ! organolithium compound [Term] id: CHEBI:51467 name: PicoGreen def: "PicoGreen is a fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I." [] synonym: "2-[N-bis-(3-dimethylaminopropyl)-amino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium" RELATED [ChEBI:] synonym: "2-{[2-{bis[3-(dimethylamino)propyl]amino}-1-phenylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{bis[3-(dimethylamino)propyl]amino}-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1C=C(N(CCCN(C)C)CCCN(C)C)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "C34H42N5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYFVNVRFVHJEIU-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:177571-06-1 "CAS Registry Number" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51121 ! fluorescent dye [Term] id: CHEBI:51468 name: ethyllithium def: "An alkyllithium compound that has formula C2H5Li." [] synonym: "[Li]CC" RELATED SMILES [ChEBI:] synonym: "C2H5Li" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "ethyl lithium" RELATED [NIST Chemistry WebBook:] synonym: "ethyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H5.Li/c1-2;/h1H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHLJVCOVBYQQS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "LiEt" RELATED [IUPAC:] xref: Beilstein:3587196 "Beilstein Registry Number" xref: ChemIDplus:811-49-4 "CAS Registry Number" xref: Gmelin:738 "Gmelin Registry Number" xref: NIST Chemistry WebBook:811-49-4 "CAS Registry Number" is_a: CHEBI:51462 ! alkyllithium compound [Term] id: CHEBI:51469 name: butyllithium def: "An alkyllithium compound that has formula C4H9Li." [] synonym: "[Li]CCCC" RELATED SMILES [ChEBI:] synonym: "butyl lithium" RELATED [NIST Chemistry WebBook:] synonym: "butyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9Li" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=MZRVEZGGRBJDDB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "LiBu" RELATED [IUPAC:] xref: Beilstein:1209227 "Beilstein Registry Number" xref: ChemIDplus:109-72-8 "CAS Registry Number" xref: Gmelin:1846 "Gmelin Registry Number" xref: NIST Chemistry WebBook:109-72-8 "CAS Registry Number" is_a: CHEBI:51462 ! alkyllithium compound [Term] id: CHEBI:51470 name: phenyllithium def: "An aryllithium compound that has formula C6H5Li." [] synonym: "[Li]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C6H5Li" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=NHKJPPKXDNZFBJ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "LiPh" RELATED [NIST Chemistry WebBook:] synonym: "phenyllithium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:506502 "Beilstein Registry Number" xref: ChemIDplus:591-51-5 "CAS Registry Number" xref: Gmelin:2849 "Gmelin Registry Number" xref: NIST Chemistry WebBook:591-51-5 "CAS Registry Number" is_a: CHEBI:51465 ! aryllithium compound [Term] id: CHEBI:51471 name: 9H-fluoren-9-yllithium def: "An aryllithium compound that has formula C13H9Li." [] synonym: "9H-fluoren-9-yllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Li]C1c2ccccc2-c3ccccc13" RELATED SMILES [ChEBI:] synonym: "C13H9Li" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H9.Li/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-9H;" RELATED InChI [ChEBI:] synonym: "InChIKey=AMYVJTAMFWGYHI-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:3128850 "Beilstein Registry Number" xref: ChemIDplus:881-04-9 "CAS Registry Number" xref: Gmelin:51677 "Gmelin Registry Number" is_a: CHEBI:51465 ! aryllithium compound [Term] id: CHEBI:51472 name: vinyllithium def: "An alkenyllithium compound that has formula C2H3Li." [] synonym: "[Li]C=C" RELATED SMILES [ChEBI:] synonym: "C2H3Li" RELATED FORMULA [ChEBI:] synonym: "ethenyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H3.Li/c1-2;/h1H,2H2;" RELATED InChI [ChEBI:] synonym: "InChIKey=PGOLTJPQCISRTO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:3587231 "Beilstein Registry Number" xref: ChemIDplus:917-57-7 "CAS Registry Number" xref: Gmelin:723 "Gmelin Registry Number" is_a: CHEBI:51463 ! alkenyllithium compound is_a: CHEBI:51466 ! vinyllithium compound [Term] id: CHEBI:51473 name: prop-1-ynyllithium def: "An alkynyllithium compound that has formula C3H3Li." [] synonym: "1-propynyllithium" RELATED [ChemIDplus:] synonym: "[Li]C#CC" RELATED SMILES [ChEBI:] synonym: "C3H3Li" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3.Li/c1-3-2;/h1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRQSAQPASDQAJV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "prop-1-yn-1-yllithium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3587240 "Beilstein Registry Number" xref: ChemIDplus:4529-04-8 "CAS Registry Number" xref: Gmelin:1509 "Gmelin Registry Number" is_a: CHEBI:51464 ! alkynyllithium compound [Term] id: CHEBI:51474 name: FUN-1 def: "Halogenated cyanine compound that binds nucleic acids." [] synonym: "2-[(2-chloro-1-phenylquinolin-4(1H)-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "C24H18ClIN2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1/fC24H18ClN2S.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSIFMINXCSHZPQ-CXNULLSNCV" RELATED InChIKey [ChEBI:] xref: Beilstein:9029254 "Beilstein Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51475 name: naphthohydroquinone synonym: "naphthohydroquinone" EXACT [ChEBI:] synonym: "naphthohydroquinones" RELATED [ChEBI:] is_a: CHEBI:24646 ! hydroquinones [Term] id: CHEBI:51476 name: O-amino sugar def: "A monosaccharide having one hydroxy group substituted with an amino group." [] synonym: "O-amino sugars" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:51478 name: albaflavenol def: "A sesquiterpenoid that has formula C15H24O." [] synonym: "(+)-epi-isozizaen-5-ol" RELATED [ChEBI:] synonym: "(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:] synonym: "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC(O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12?,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRRTYQUKAJCICD-MIMBDUIHBJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:51458 ! (+)-epi-isozizaene [Term] id: CHEBI:51479 name: (5R)-albaflavenol def: "An albaflavenol that has formula C15H24O." [] synonym: "(+)-(5R)-epi-isozizaen-5-ol" RELATED [ChEBI:] synonym: "(1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:] synonym: "(1R,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-albaflavenol" EXACT [IUBMB:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRRTYQUKAJCICD-HBQDTLBPBL" RELATED InChIKey [ChEBI:] is_a: CHEBI:51478 ! albaflavenol [Term] id: CHEBI:51480 name: (5S)-albaflavenol def: "An albaflavenol that has formula C15H24O." [] synonym: "(+)-(5S)-epi-isozizaen-5-ol" RELATED [ChEBI:] synonym: "(1R,2S,4S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" RELATED [IUPAC:] synonym: "(1S,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-albaflavenol" EXACT [IUBMB:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11?,12-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRRTYQUKAJCICD-NDKJAYESBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:51478 ! albaflavenol [Term] id: CHEBI:51481 name: ethynyllithium def: "An alkynyllithium compound that has formula C2HLi." [] synonym: "[Li]C#C" RELATED SMILES [ChEBI:] synonym: "C2HLi" RELATED FORMULA [ChEBI:] synonym: "ethynyllithium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H.Li/c1-2;/h1H;" RELATED InChI [ChEBI:] synonym: "InChIKey=AGUDKYVAXRDJLV-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "lithium acetylenide" RELATED [ChEBI:] synonym: "lithium hydrogenacetylide" RELATED [ChemIDplus:] xref: Beilstein:969178 "Beilstein Registry Number" xref: ChemIDplus:1111-64-4 "CAS Registry Number" xref: Gmelin:141244 "Gmelin Registry Number" is_a: CHEBI:51464 ! alkynyllithium compound [Term] id: CHEBI:51482 name: trifluorovinyllithium def: "A vinyllithium compound that has formula C2F3Li." [] synonym: "(trifluoroethenyl)lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Li]\\C(F)=C(/F)F" RELATED SMILES [ChEBI:] synonym: "C2F3Li" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2F3.Li/c3-1-2(4)5;" RELATED InChI [ChEBI:] synonym: "InChIKey=JPRWLTIIUDZUTF-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:4125051 "Beilstein Registry Number" xref: Gmelin:130655 "Gmelin Registry Number" is_a: CHEBI:51466 ! vinyllithium compound [Term] id: CHEBI:51483 name: (1-fluorovinyl)lithium def: "A vinyllithium compound that has formula C2H2FLi." [] synonym: "(1-fluoroethenyl)lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C([H])=C(/[Li])F" RELATED SMILES [ChEBI:] synonym: "C2H2FLi" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H2F.Li/c1-2-3;/h1H2;" RELATED InChI [ChEBI:] synonym: "InChIKey=YFYSTVUGDGJJJQ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:4123679 "Beilstein Registry Number" is_a: CHEBI:51466 ! vinyllithium compound [Term] id: CHEBI:51484 name: Alexa Fluor 430 def: "A chromenone that has formula C32H42F3N3O9S." [] synonym: "Alexa Fluor 430 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C32H42F3N3O9S" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(OC(=O)C=C3C(F)(F)F)cc2C1CCCCCC(=O)ON4C(=O)CCC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28F3NO9S.C6H15N/c1-26(2)13-15(14-41(36,37)38)16-10-18-20(27(28,29)30)12-25(35)39-21(18)11-17(16)19(26)6-4-3-5-7-24(34)40-31-22(32)8-9-23(31)33;1-4-7(5-2)6-3/h10-13,19H,3-9,14H2,1-2H3,(H,36,37,38);4-6H2,1-3H3/fC27H27F3NO9S.C6H16N/h;7H/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSCSIUDRPJQHTM-XUIVVABDCB" RELATED InChIKey [ChEBI:] synonym: "N,N-diethylethanaminium [9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38037 ! methanesulfonate salt is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38445 ! chromenone relationship: has_part CHEBI:45791 ! triethylammonium ion relationship: has_part CHEBI:52791 ! Alexa Fluor 430(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51485 name: isopropenyllithium def: "An alkenyllithium compound that has formula C3H5Li." [] synonym: "(1-methylethenyl)lithium" RELATED [IUPAC:] synonym: "[Li]C(C)=C" RELATED SMILES [ChEBI:] synonym: "C3H5Li" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5.Li/c1-3-2;/h1H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=VXNJNMSEJLGMFP-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "prop-1-en-2-yllithium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1098288 "Beilstein Registry Number" xref: Gmelin:163996 "Gmelin Registry Number" is_a: CHEBI:51463 ! alkenyllithium compound [Term] id: CHEBI:51486 name: methyllithium def: "An alkyllithium compound that has formula CH3Li." [] synonym: "[Li]C" RELATED SMILES [ChEBI:] synonym: "CH3Li" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/CH3.Li/h1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=DVSDBMFJEQPWNO-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "LiMe" RELATED [IUPAC:] synonym: "methyllithium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3587162 "Beilstein Registry Number" xref: ChemIDplus:917-54-4 "CAS Registry Number" xref: Gmelin:288 "Gmelin Registry Number" xref: NIST Chemistry WebBook:917-54-4 "CAS Registry Number" is_a: CHEBI:51462 ! alkyllithium compound [Term] id: CHEBI:51487 name: alkylmagnesium halide def: "An organomagnesium halide where the organyl group is an alkyl group." [] synonym: "alkylmagnesium halides" RELATED [ChEBI:] is_a: CHEBI:51236 ! organomagnesium halide [Term] id: CHEBI:51488 name: arylmagnesium halide def: "An organomagnesium halide where the organyl group is an aryl group." [] synonym: "arylmagnesium halides" RELATED [ChEBI:] is_a: CHEBI:51236 ! organomagnesium halide [Term] id: CHEBI:51490 name: phenylmagnesium chloride def: "An arylmagnesium halide that has formula C6H5ClMg." [] synonym: "C6H5ClMg" RELATED FORMULA [ChEBI:] synonym: "chloro(phenyl)magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorophenylmagnesium" RELATED [ChemIDplus:] synonym: "Cl[Mg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/fC6H5.Cl.Mg/h;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GQONLASZRVFGHI-ONLNKPAKCA" RELATED InChIKey [ChEBI:] xref: Beilstein:3539734 "Beilstein Registry Number" xref: ChemIDplus:100-59-4 "CAS Registry Number" xref: Gmelin:3047 "Gmelin Registry Number" is_a: CHEBI:51488 ! arylmagnesium halide [Term] id: CHEBI:51491 name: cascade yellow def: "A 1,3-oxazole that has formula C27H21N3O9S." [] synonym: "5-{2-[1-(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}benzyl)pyridinium-4-yl]-1,3-oxazol-5-yl}-2-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H21N3O9S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1S([O-])(=O)=O)-c2cnc(o2)-c3cc[n+](Cc4cccc(c4)C(=O)ON5C(=O)CCC5=O)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PTIUZRZHZRYCJE-UHFFFAOYAC" RELATED InChIKey [ChEBI:] is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46812 ! 1,3-oxazoles is_a: CHEBI:50334 ! pyridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51492 name: methylmagnesium chloride def: "An alkylmagnesium halide that has formula CH3ClMg." [] synonym: "C[Mg]Cl" RELATED SMILES [ChEBI:] synonym: "CH3ClMg" RELATED FORMULA [ChEBI:] synonym: "chloro(methyl)magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "chloromethylmagnesium" RELATED [ChemIDplus:] synonym: "InChI=1/CH3.ClH.Mg/h1H3;1H;/q;;+1/p-1/fCH3.Cl.Mg/h;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=RQNMYNYHBQQZSP-ULYQGCQSCX" RELATED InChIKey [ChEBI:] xref: Beilstein:3587199 "Beilstein Registry Number" xref: ChemIDplus:676-58-4 "CAS Registry Number" xref: Gmelin:973 "Gmelin Registry Number" is_a: CHEBI:51487 ! alkylmagnesium halide [Term] id: CHEBI:51493 name: organorhodium compound def: "A compound containing at least one carbon-rhodium bond." [] synonym: "organorhodium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound is_a: CHEBI:33889 ! rhodium coordination entity [Term] id: CHEBI:51494 name: organozinc compound def: "A compound containing at least one carbon-zinc bond." [] synonym: "organozinc compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:51495 name: dialkylzinc compound def: "An organozinc compound where the zinc atom is bound to two alkyl groups." [] synonym: "dialkylzinc compounds" RELATED [ChEBI:] is_a: CHEBI:51494 ! organozinc compound [Term] id: CHEBI:51496 name: diethylzinc def: "A dialkylzinc compound that has formula C4H10Zn." [] synonym: "(C2H5)2Zn" RELATED [NIST Chemistry WebBook:] synonym: "C4H10Zn" RELATED FORMULA [ChEBI:] synonym: "CC[Zn]CC" RELATED SMILES [ChEBI:] synonym: "DEZ" RELATED [ChEBI:] synonym: "diethyl zinc" RELATED [ChemIDplus:] synonym: "diethylzinc" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethylzink" RELATED [ChEBI:] synonym: "InChI=1/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=HQWPLXHWEZZGKY-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "zinc diethyl" RELATED [NIST Chemistry WebBook:] synonym: "zinc ethide" RELATED [ChemIDplus:] synonym: "zinc ethyl" RELATED [NIST Chemistry WebBook:] synonym: "Zinkdiethyl" RELATED [ChEBI:] synonym: "ZnEt2" RELATED [IUPAC:] xref: Beilstein:3587207 "Beilstein Registry Number" xref: ChemIDplus:557-20-0 "CAS Registry Number" xref: Gmelin:2178 "Gmelin Registry Number" xref: NIST Chemistry WebBook:557-20-0 "CAS Registry Number" is_a: CHEBI:51495 ! dialkylzinc compound [Term] id: CHEBI:51497 name: dimethylzinc def: "A dialkylzinc compound that has formula C2H6Zn." [] synonym: "(CH3)2Zn" RELATED [NIST Chemistry WebBook:] synonym: "C2H6Zn" RELATED FORMULA [ChEBI:] synonym: "C[Zn]C" RELATED SMILES [ChEBI:] synonym: "dimethyl zinc" RELATED [ChemIDplus:] synonym: "dimethylzinc" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylzink" RELATED [ChEBI:] synonym: "InChI=1/2CH3.Zn/h2*1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=AXAZMDOAUQTMOW-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "methylzinc" RELATED [ChemIDplus:] synonym: "ZnMe2" RELATED [IUPAC:] xref: Beilstein:3587195 "Beilstein Registry Number" xref: ChemIDplus:544-97-8 "CAS Registry Number" xref: Gmelin:25090 "Gmelin Registry Number" xref: NIST Chemistry WebBook:544-97-8 "CAS Registry Number" is_a: CHEBI:51495 ! dialkylzinc compound [Term] id: CHEBI:51498 name: (CS)2Ir(mu-Cl)2Ir(CS)2 def: "mu-chloro-bridged dimer of iridium(III) bis [3-(benzothiazol-2-yl)-7-(diethylamino)coumarin)]" [] synonym: "C72H52Cl2Ir2N8O8S4" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c3c(C4=[N](c5ccccc5S4)[Ir]3345[Cl][Ir]678([Cl]3)c3c(C9=[N]6c6ccccc6S9)c(=O)oc6cc(ccc36)N(C)C)c(=O)oc2c1.CN(C)c1ccc2c4c(C3=[N]5c4ccccc4S3)c(=O)oc2c1.CN(C)c1ccc2c7c(C3=[N]8c4ccccc4S3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C18H13N2O2S.2ClH.2Ir/c4*1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;;;;/h4*3-8,10H,1-2H3;2*1H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YWOONYLESLCCED-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "tetrakis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(dimethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)](di-mu-chloro)diiridium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(dimethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)](di-mu-chloro)diiridium(III)" RELATED [ChEBI:] is_a: CHEBI:52647 ! organoiridium compound is_a: CHEBI:52667 ! iridium coordination entity relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51499 name: diphenylzinc def: "A diarylzinc compound that has formula C12H10Zn." [] synonym: "[Zn](c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C12H10Zn" RELATED FORMULA [ChEBI:] synonym: "diphenylzinc" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenylzink" RELATED [ChEBI:] synonym: "InChI=1/2C6H5.Zn/c2*1-2-4-6-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=MKRVHLWAVKJBFN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "ZnPh2" RELATED [IUPAC:] xref: Beilstein:3603125 "Beilstein Registry Number" xref: ChemIDplus:1078-58-6 "CAS Registry Number" xref: Gmelin:28161 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1078-58-6 "CAS Registry Number" is_a: CHEBI:51501 ! diarylzinc compound [Term] id: CHEBI:51501 name: diarylzinc compound def: "An organozinc compound where the zinc atom is bound to two aryl groups." [] synonym: "diarylzinc compounds" RELATED [ChEBI:] is_a: CHEBI:51494 ! organozinc compound [Term] id: CHEBI:51502 name: cryptocyanin def: "An organic iodide salt that has formula C25H25N2.I." [] synonym: "1,1'-Diethyl-4,4'-carbocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-Diethyl-4,4'-quinocarbocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-Diethylquino-(4)-carbocyanine iodide" RELATED [ChemIDplus:] synonym: "1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(C([H])=C1C=CN(CC)c2ccccc12)=C([H])c3cc[n+](CC)c4ccccc34" RELATED SMILES [ChEBI:] synonym: "C25H25N2.I" RELATED FORMULA [ChemIDplus:] synonym: "Cryptocyanine" RELATED [ChEBI:] synonym: "Cryptocyanine iodide" RELATED [ChemIDplus:] synonym: "InChI=1/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1/fC25H25N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CEJANLKHJMMNQB-FSSPRILBCL" RELATED InChIKey [ChEBI:] synonym: "Kryptocyanin" RELATED [ChemIDplus:] synonym: "Kryptocyanine" RELATED [ChemIDplus:] synonym: "Kryptocyanine iodide" RELATED [ChemIDplus:] xref: Beilstein:4116840 "Beilstein Registry Number" xref: ChemIDplus:4727-50-8 "CAS Registry Number" xref: NIST Chemistry WebBook:4727-50-8 "CAS Registry Number" is_a: CHEBI:26513 ! quinolines is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52786 ! cryptocyanin cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51503 name: (eta(5)-cyclopentadienyl)methylzinc def: "An organozinc compound that has formula C6H8Zn." [] synonym: "(cyclopentadienyl)methylzinc" RELATED [MolBase:] synonym: "(eta(5)-cyclopenta-2,4-dien-1-yl)(methyl)zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "(eta(5)-cyclopentadienyl)(methyl)zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "[ZnMeCp]" RELATED [MolBase:] synonym: "C6H8Zn" RELATED FORMULA [ChEBI:] synonym: "C[Zn]1234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5.CH3.Zn/c1-2-4-5-3-1;;/h1-5H;1H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=UASAEBJBLIDILG-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Gmelin:142021 "Gmelin Registry Number" xref: MolBase:1642 "MolBase" is_a: CHEBI:51494 ! organozinc compound [Term] id: CHEBI:51504 name: rhodium carbene def: "An organorhodium compound containing a carbon-rhodium double bond." [] synonym: "rhodium carbenes" RELATED [ChEBI:] is_a: CHEBI:51493 ! organorhodium compound [Term] id: CHEBI:51505 name: chloro(diphenylmethylidene)bis[tris(isopropyl)phosphane]rhodium def: "A rhodium carbene that has formula C31H52ClP2Rh." [] synonym: "[Rh(=CPh2)Cl(PiPr3)2]" RELATED [ChEBI:] synonym: "C31H52ClP2Rh" RELATED FORMULA [ChEBI:] synonym: "CC(C)[P-](C(C)C)(C(C)C)[Rh++](Cl)(=C(c1ccccc1)c2ccccc2)[P-](C(C)C)(C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "chlorido(diphenylmethylidene)bis[tris(propan-2-yl)phosphane]rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro(diphenylmethylidene)bis[tris(1-methylethyl)phosphane]rhodium" RELATED [IUPAC:] synonym: "InChI=1/C13H10.2C9H21P.ClH.Rh/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-7(2)10(8(3)4)9(5)6;;/h1-10H;2*7-9H,1-6H3;1H;/q;;;;+1/p-1/fC13H10.2C9H21P.Cl.Rh/h;;;1h;/q;;;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=RDWDAOLXSJPJRV-IVGICVLNCD" RELATED InChIKey [ChEBI:] xref: Gmelin:909656 "Gmelin Registry Number" is_a: CHEBI:51504 ! rhodium carbene [Term] id: CHEBI:51507 name: benzil alt_id: CHEBI:418383 def: "An alpha-diketone that has formula C14H10O2." [] synonym: "1,2-diphenylethane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Bibenzoyl" RELATED [ChemIDplus:] synonym: "C14H10O2" RELATED FORMULA [ChemIDplus:] synonym: "Diphenylethanedione" RELATED [NIST Chemistry WebBook:] synonym: "Diphenylglyoxal" RELATED [ChemIDplus:] synonym: "InChI=1/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=WURBFLDFSFBTLW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O=C(c1ccccc1)C(=O)c2ccccc2" RELATED SMILES [ChEBI:] xref: Beilstein:608047 "Beilstein Registry Number" xref: ChemIDplus:134-81-6 "CAS Registry Number" xref: NIST Chemistry WebBook:134-81-6 "CAS Registry Number" is_a: CHEBI:51869 ! alpha-diketone [Term] id: CHEBI:51508 name: carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium def: "A rhodium carbene that has formula C11H15N2ORh." [] synonym: "C11H15N2ORh" RELATED FORMULA [ChEBI:] synonym: "carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "CN1CCN(C)C1=[Rh]2345(C#[O])C6C2C3C4C56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2.C5H5.CO.Rh/c1-6-3-4-7(2)5-6;1-2-4-5-3-1;1-2;/h3-4H2,1-2H3;1-5H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=QFYVNJDIDAQHEC-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Gmelin:794506 "Gmelin Registry Number" is_a: CHEBI:51504 ! rhodium carbene [Term] id: CHEBI:51509 name: (R)-benzoin def: "A benzoin that has formula C14H12O2." [] synonym: "(2R)-2-hydroxy-1,2-diphenylethanone" RELATED [ChEBI:] synonym: "(R)-(-)-benzoin" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISAOCJYIOMOJEB-CYBMUJFWBM" RELATED InChIKey [ChEBI:] synonym: "O[C@H](c1ccccc1)C(=O)c2ccccc2" RELATED SMILES [ChEBI:] xref: Beilstein:3200191 "Beilstein Registry Number" is_a: CHEBI:17682 ! benzoin relationship: is_enantiomer_of CHEBI:51510 ! (S)-benzoin [Term] id: CHEBI:51510 name: (S)-benzoin def: "A benzoin that has formula C14H12O2." [] synonym: "(2S)-2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-benzoin" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ISAOCJYIOMOJEB-ZDUSSCGKBR" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](c1ccccc1)C(=O)c2ccccc2" RELATED SMILES [ChEBI:] xref: Beilstein:2211318 "Beilstein Registry Number" is_a: CHEBI:17682 ! benzoin relationship: is_enantiomer_of CHEBI:51509 ! (R)-benzoin [Term] id: CHEBI:51511 name: lithium coordination entity synonym: "lithium coordination compounds" RELATED [ChEBI:] synonym: "lithium coordination entities" RELATED [ChEBI:] is_a: CHEBI:35837 ! alkali metal coordination entity [Term] id: CHEBI:51512 name: acylamide def: "A carboxamide of general formula RC(=)NR2 where one or more of the R groups is an acyl group." [] synonym: "acylamides" RELATED [ChEBI:] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:51513 name: diiodo(methyl)bis(triphenylphosphane)rhodium def: "An organorhodium compound that has formula C37H33I2P2Rh." [] synonym: "[RhI2Me(PPh3)2]" RELATED [MolBase:] synonym: "C37H33I2P2Rh" RELATED FORMULA [ChEBI:] synonym: "C[Rh++](I)(I)([P-](c1ccccc1)(c2ccccc2)c3ccccc3)[P-](c4ccccc4)(c5ccccc5)c6ccccc6" RELATED SMILES [ChEBI:] synonym: "diiodido(methyl)bis(triphenylphosphane)rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C18H15P.CH3.2HI.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h2*1-15H;1H3;2*1H;/q;;;;;+2/p-2/f2C18H15P.CH3.2I.Rh/h;;;2*1h;/q;;;2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WJSLRCCBFZOLNW-GLFILIAZCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:4611528 "Beilstein Registry Number" xref: Gmelin:1201402 "Gmelin Registry Number" xref: Gmelin:1390219 "Gmelin Registry Number" xref: MolBase:445 "MolBase" is_a: CHEBI:51493 ! organorhodium compound [Term] id: CHEBI:51514 name: N-acylamide def: "An acylamide having the general structure R(1)C(=O)NR(2)R(3) where one or both of R(2) and R(2) is an acyl group." [] synonym: "N-acylamides" RELATED [ChEBI:] is_a: CHEBI:51512 ! acylamide [Term] id: CHEBI:51515 name: N-butyrylbenzamide def: "A N-acylamide that has formula C11H13NO2." [] synonym: "C11H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO2/c1-2-6-10(13)12-11(14)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZASOBLABHUGCO-XWKXFZRBCM" RELATED InChIKey [ChEBI:] synonym: "N-(1-oxobutyl)benzamide" RELATED [ChemIDplus:] synonym: "N-butanoylbenzamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2048076 "Beilstein Registry Number" xref: ChemIDplus:7473-90-7 "CAS Registry Number" is_a: CHEBI:51514 ! N-acylamide relationship: has_functional_parent CHEBI:28179 ! benzamide [Term] id: CHEBI:51516 name: acylimine def: "An imine having the general structure RN=CR2 where one or more of the R groups is an acyl group." [] synonym: "acylimines" RELATED [ChEBI:] is_a: CHEBI:24783 ! imine [Term] id: CHEBI:51517 name: N-acylimine def: "An acylimine having the general structure R'N=CR2 where R' is an acyl group." [] synonym: "N-acylimines" RELATED [ChEBI:] is_a: CHEBI:51516 ! acylimine [Term] id: CHEBI:51518 name: halometallate anion def: "An anionic coordination entity where halido ligands are coordinated to a metal centre." [] synonym: "halometallate anions" RELATED [ChEBI:] is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33273 ! polyatomic anion [Term] id: CHEBI:51519 name: perhalometallate anion def: "A halometallate anion where all of the ligands coordinated to the metal atom are halido ligands." [] synonym: "perhalometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51520 name: chlorometallate anion def: "An anionic coordination entity where chlorido ligands are coordinated to a metal centre." [] synonym: "chloridometallate anion" RELATED [ChEBI:] synonym: "chlorometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51521 name: perchlorometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are chlorido ligands." [] synonym: "perchlorometallate anions" RELATED [ChEBI:] is_a: CHEBI:51519 ! perhalometallate anion is_a: CHEBI:51520 ! chlorometallate anion [Term] id: CHEBI:51522 name: N-benzoyl-1-methylpyridin-4(1H)-imine def: "A N-acylimine that has formula C13H12N2O." [] synonym: "C13H12N2O" RELATED FORMULA [ChEBI:] synonym: "CC1C=CC(\\C=C1)=N\\C(=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H13NO/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-11H,1H3/b15-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLUJSANZWTYRC-SQFISAMPBJ" RELATED InChIKey [ChEBI:] synonym: "N-(1-methylpyridin-4(1H)-ylidene)benzamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:160141 "Beilstein Registry Number" is_a: CHEBI:51517 ! N-acylimine is_a: CHEBI:55378 ! ketoimine relationship: has_functional_parent CHEBI:28179 ! benzamide [Term] id: CHEBI:51523 name: bromometallate anion def: "An anionic coordination entity where bromido ligands are coordinated to a metal centre." [] synonym: "bromidometallate anion" RELATED [ChEBI:] synonym: "bromometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51524 name: perbromometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are bromido ligands." [] synonym: "perbromometallate anions" RELATED [ChEBI:] is_a: CHEBI:51519 ! perhalometallate anion is_a: CHEBI:51523 ! bromometallate anion [Term] id: CHEBI:51525 name: periodometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are iodido ligands." [] synonym: "periodometallate anions" RELATED [ChEBI:] is_a: CHEBI:51519 ! perhalometallate anion is_a: CHEBI:51526 ! iodometallate anion [Term] id: CHEBI:51526 name: iodometallate anion def: "An anionic coordination entity where iodido ligands are coordinated to a metal centre." [] synonym: "iodidometallate anion" RELATED [ChEBI:] synonym: "iodometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51527 name: fluorometallate anion def: "An anionic coordination entity where fluorido ligands are coordinated to a metal centre." [] synonym: "fluoridometallate anion" RELATED [ChEBI:] synonym: "fluorometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51528 name: perfluorometallate anion def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are fluorido ligands." [] synonym: "perfluorometallate anions" RELATED [ChEBI:] is_a: CHEBI:51519 ! perhalometallate anion is_a: CHEBI:51527 ! fluorometallate anion [Term] id: CHEBI:51529 name: halometallate salt def: "A salt where the anion is a halometallate anion." [] synonym: "halometallate salts" RELATED [ChEBI:] is_a: CHEBI:24866 ! salt relationship: has_part CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51530 name: perhalometallate salt def: "A salt where the anion is a perhalometallate anion." [] synonym: "perhalometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 ! halometallate salt relationship: has_part CHEBI:51519 ! perhalometallate anion [Term] id: CHEBI:51531 name: perfluorometallate salt def: "A salt where the anion is a perfluorometallate anion." [] synonym: "perfluorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51530 ! perhalometallate salt is_a: CHEBI:51532 ! fluorometallate salt relationship: has_part CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:51532 name: fluorometallate salt def: "A salt where the anion is an fluorometallate anion." [] synonym: "fluoridometallate salt" RELATED [ChEBI:] synonym: "fluorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 ! halometallate salt relationship: has_part CHEBI:51527 ! fluorometallate anion [Term] id: CHEBI:51533 name: chlorometallate salt def: "A salt where the anion is a chlorometallate anion." [] synonym: "chloridometallate salt" RELATED [ChEBI:] synonym: "chlorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 ! halometallate salt relationship: has_part CHEBI:51520 ! chlorometallate anion [Term] id: CHEBI:51534 name: perchlorometallate salt def: "A salt where the anion is a perchlorometallate anion." [] synonym: "perchlorometallate salts" RELATED [ChEBI:] is_a: CHEBI:51530 ! perhalometallate salt is_a: CHEBI:51533 ! chlorometallate salt relationship: has_part CHEBI:51521 ! perchlorometallate anion [Term] id: CHEBI:51535 name: iodometallate salt def: "A salt where the anion is an iodometallate anion." [] synonym: "iodidometallate salt" RELATED [ChEBI:] synonym: "iodometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 ! halometallate salt relationship: has_part CHEBI:51526 ! iodometallate anion [Term] id: CHEBI:51536 name: periodometallate salt def: "A salt where the anion is a periodometallate anion." [] synonym: "periodometallate salts" RELATED [ChEBI:] is_a: CHEBI:51530 ! perhalometallate salt is_a: CHEBI:51535 ! iodometallate salt relationship: has_part CHEBI:51525 ! periodometallate anion [Term] id: CHEBI:51537 name: bromometallate salt def: "A salt where the anion is an bromometallate anion." [] synonym: "bromidometallate salt" RELATED [ChEBI:] synonym: "bromometallate salts" RELATED [ChEBI:] is_a: CHEBI:51529 ! halometallate salt relationship: has_part CHEBI:51523 ! bromometallate anion [Term] id: CHEBI:51538 name: perbromometallate salt def: "A salt where the anion is a perbromometallate anion." [] synonym: "perbromometallate salts" RELATED [ChEBI:] is_a: CHEBI:51530 ! perhalometallate salt is_a: CHEBI:51537 ! bromometallate salt relationship: has_part CHEBI:51524 ! perbromometallate anion [Term] id: CHEBI:51539 name: halooxometallate anion def: "An anionic coordination entity where halido and oxido ligands are coordinated to a metal centre." [] synonym: "halooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51540 name: chlorooxometallate anion def: "An anionic coordination entity where chlorido and oxido ligands are coordinated to a metal centre." [] synonym: "chloridooxidometallate anion" RELATED [ChEBI:] synonym: "chlorooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51520 ! chlorometallate anion is_a: CHEBI:51539 ! halooxometallate anion [Term] id: CHEBI:51541 name: fluorooxometallate anion def: "An anionic coordination entity where fluorido and oxido ligands are coordinated to a metal centre." [] synonym: "fluoridooxidometallate anion" RELATED [ChEBI:] synonym: "fluorooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51527 ! fluorometallate anion is_a: CHEBI:51539 ! halooxometallate anion [Term] id: CHEBI:51542 name: dicarbonyl(triiodo)ruthenate(1-) def: "An iodometallate anion that has formula C2I3O2Ru." [] synonym: "[Ru(CO)2I3](-)" RELATED [IUPAC:] synonym: "[RuI3(CO)2](-)" RELATED [MolBase:] synonym: "C2I3O2Ru" RELATED FORMULA [ChEBI:] synonym: "dicarbonyltriiodidoruthenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicarbonyltriiodidoruthenate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "I[Ru-](I)(I)(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CO.3HI.Ru/c2*1-2;;;;/h;;3*1H;/q;;;;;+2/p-3/f2CO.3I.Ru/h;;3*1h;/q;;3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=YTJZPZISOGQNQS-OEHWVNFYCP" RELATED InChIKey [ChEBI:] xref: MolBase:1885 "MolBase" is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:51526 ! iodometallate anion [Term] id: CHEBI:51543 name: iodooxometallate anion def: "An anionic coordination entity where iodido and oxido ligands are coordinated to a metal centre." [] synonym: "iodidooxidometallate anion" RELATED [ChEBI:] synonym: "iodooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51526 ! iodometallate anion is_a: CHEBI:51539 ! halooxometallate anion [Term] id: CHEBI:51544 name: BMY 45778 alt_id: CHEBI:310294 def: "A bisoxazole that has formula C26H18N2O5." [] synonym: "[3-(4,5-diphenyl-2,4'-bi-1,3-oxazol-5'-yl)phenoxy]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bmy 45778" EXACT [ChemIDplus:] synonym: "Bmy-45778" RELATED [ChemIDplus:] synonym: "C26H18N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H18N2O5/c29-21(30)15-31-20-13-7-12-19(14-20)24-23(27-16-32-24)26-28-22(17-8-3-1-4-9-17)25(33-26)18-10-5-2-6-11-18/h1-14,16H,15H2,(H,29,30)/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=DSRSEEYZGWTODH-PKRZOPRNCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)COc1cccc(c1)-c2ocnc2-c3nc(-c4ccccc4)c(o3)-c5ccccc5" RELATED SMILES [ChEBI:] xref: Beilstein:6671146 "Beilstein Registry Number" xref: ChemIDplus:152575-66-1 "CAS Registry Number" is_a: CHEBI:51562 ! bisoxazole relationship: has_role CHEBI:51577 ! partial prostacyclin agonist [Term] id: CHEBI:51545 name: 1,2-benzoxazoles def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton, with the O atom positioned adjacent to one of the positions of ring fusion." [] is_a: CHEBI:51549 ! benzisoxazole [Term] id: CHEBI:51546 name: 2,1-benzoxazoles def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton, with the N atom positioned adjacent to one of the positions of ring fusion." [] is_a: CHEBI:51549 ! benzisoxazole [Term] id: CHEBI:51547 name: iodo(trioxo)chromate(1-) def: "An iodooxometallate anion that has formula CrIO3." [] synonym: "[CrIO3](-)" RELATED [IUPAC:] synonym: "CrIO3" RELATED FORMULA [ChEBI:] synonym: "I[Cr-](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.HI.3O/h;1H;;;/p-1/fCr.I.3O/h;1h;;;/q;-1;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=JMEPDMXJKNDRBG-RGDPCBTHCG" RELATED InChIKey [ChEBI:] synonym: "iodidotrioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodidotrioxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:324179 "Gmelin Registry Number" is_a: CHEBI:35403 ! chromium coordination entity is_a: CHEBI:51543 ! iodooxometallate anion [Term] id: CHEBI:51548 name: 1,3-benzoxazoles def: "Compounds based on a fused 1,3-oxazole and benzene bicyclic ring skeleton." [] is_a: CHEBI:46700 ! benzoxazole [Term] id: CHEBI:51549 name: benzisoxazole def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton." [] synonym: "benzisoxazoles" RELATED [ChEBI:] is_a: CHEBI:46700 ! benzoxazole [Term] id: CHEBI:51550 name: tetraiodo(oxo)molybdate(1-) def: "An iodooxometallate anion that has formula I4MoO." [] synonym: "[MoI4O](-)" RELATED [IUPAC:] synonym: "I4MoO" RELATED FORMULA [ChEBI:] synonym: "I[Mo-](I)(I)(I)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4HI.Mo.O/h4*1H;;/q;;;;+3;/p-4/f4I.Mo.O/h4*1h;;/q4*-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=PSFFOYSULGOYSP-XFIFZZSHCS" RELATED InChIKey [ChEBI:] synonym: "tetraiodidooxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodidooxidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodooxomolybdate(1-)" RELATED [IUPAC:] xref: Gmelin:2313103 "Gmelin Registry Number" is_a: CHEBI:35202 ! molybdenum coordination entity is_a: CHEBI:51543 ! iodooxometallate anion [Term] id: CHEBI:51551 name: bromooxometallate anion def: "An anionic coordination entity where bromido and oxido ligands are coordinated to a metal centre." [] synonym: "bromidooxidometallate anion" RELATED [ChEBI:] synonym: "bromooxometallate anions" RELATED [ChEBI:] is_a: CHEBI:51523 ! bromometallate anion is_a: CHEBI:51539 ! halooxometallate anion [Term] id: CHEBI:51552 name: pentabromo(oxo)molybdate(2-) def: "A bromooxometallate anion that has formula Br5MoO." [] synonym: "[MoBr5O](2-)" RELATED [IUPAC:] synonym: "Br5MoO" RELATED FORMULA [ChEBI:] synonym: "Br[Mo--](Br)(Br)(Br)(Br)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/5BrH.Mo.O/h5*1H;;/q;;;;;+3;/p-5/f5Br.Mo.O/h5*1h;;/q5*-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=RFNCIPRYDFDWGY-DCWZVRRKCG" RELATED InChIKey [ChEBI:] synonym: "pentabromidooxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentabromidooxidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentabromooxomolybdate(2-)" RELATED [IUPAC:] xref: Gmelin:305846 "Gmelin Registry Number" is_a: CHEBI:35202 ! molybdenum coordination entity is_a: CHEBI:51551 ! bromooxometallate anion [Term] id: CHEBI:51553 name: tetrabromo(dioxo)molybdate(2-) def: "A bromooxometallate anion that has formula Br4MoO2." [] synonym: "[MoBr4O2](2-)" RELATED [IUPAC:] synonym: "Br4MoO2" RELATED FORMULA [ChEBI:] synonym: "Br[Mo--](Br)(Br)(Br)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4BrH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4/f4Br.Mo.2O/h4*1h;;;/q4*-1;m;;" RELATED InChI [ChEBI:] synonym: "InChIKey=ISPUZIPTLWOWFU-WHMNHQDACJ" RELATED InChIKey [ChEBI:] synonym: "tetrabromidodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromodioxomolybdate(2-)" RELATED [IUPAC:] xref: Gmelin:326077 "Gmelin Registry Number" is_a: CHEBI:35202 ! molybdenum coordination entity is_a: CHEBI:51551 ! bromooxometallate anion [Term] id: CHEBI:51554 name: 1,2-benzoxazole alt_id: CHEBI:233084 def: "A member of the 1,2-benzoxazoles that has formula C7H5NO." [] synonym: "1,2-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Oxa-2-aza-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "4,5-Benzisoxazole" RELATED [NIST Chemistry WebBook:] synonym: "benzisoxazole" RELATED [ChEBI:] synonym: "c1ccc2oncc2c1" RELATED SMILES [ChEBI:] synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KTZQTRPPVKQPFO-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Indoxazene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2154 "Beilstein Registry Number" xref: ChemIDplus:271-95-4 "CAS Registry Number" xref: NIST Chemistry WebBook:271-95-4 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:51545 ! 1,2-benzoxazoles [Term] id: CHEBI:51555 name: 2,1-benzoxazole alt_id: CHEBI:568173 def: "A member of the 2,1-benzoxazoles that has formula C7H5NO." [] synonym: "2,1-Benzisoxazole" RELATED [ChemIDplus:] synonym: "2,1-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthranil" RELATED [ChemIDplus:] synonym: "Benz(c)isoxazole" RELATED [ChemIDplus:] synonym: "c1ccc2nocc2c1" RELATED SMILES [ChEBI:] synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZKCAHQKNJXICB-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:2222 "Beilstein Registry Number" xref: ChemIDplus:271-58-9 "CAS Registry Number" xref: NIST Chemistry WebBook:271-58-9 "CAS Registry Number" is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:51546 ! 2,1-benzoxazoles [Term] id: CHEBI:51556 name: dicaesium tetrabromochromate def: "A perbromometallate salt that has formula Br4CrCs2." [] synonym: "[Cs+].[Cs+].Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "Br4CrCs2" RELATED FORMULA [ChEBI:] synonym: "caesium tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromochromate(2-)" RELATED [IUPAC:] synonym: "caesium tetrabromochromate(II)" RELATED [IUPAC:] synonym: "Cs2[CrBr4]" RELATED [IUPAC:] synonym: "dicaesium tetrabromidochromate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/4BrH.Cr.2Cs/h4*1H;;;/q;;;;+2;2*+1/p-4/f4Br.Cr.2Cs/h4*1h;;;/q4*-1;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=PPPITXVBQRLMBZ-OLVRFQGVCD" RELATED InChIKey [ChEBI:] xref: Gmelin:1010388 "Gmelin Registry Number" is_a: CHEBI:51538 ! perbromometallate salt relationship: has_part CHEBI:33037 ! tetrabromochromate(2-) [Term] id: CHEBI:51557 name: potassium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4K." [] synonym: "[K+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "AuBr4K" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.4BrH.K/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Br.K/h;4*1h;/qm;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GVZKACIZKAONNB-HULHWNQOCT" RELATED InChIKey [ChEBI:] synonym: "K[AuBr4]" RELATED [IUPAC:] synonym: "potassium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "potassium tetrabromoaurate(III)" RELATED [ChemIDplus:] xref: ChemIDplus:14323-32-1 "CAS Registry Number" xref: Gmelin:94574 "Gmelin Registry Number" is_a: CHEBI:51538 ! perbromometallate salt relationship: has_part CHEBI:30329 ! tetrabromoaurate(1-) [Term] id: CHEBI:51558 name: sodium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Na." [] synonym: "[Na+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "AuBr4Na" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.4BrH.Na/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Br.Na/h;4*1h;/qm;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=PMPPMRNISYJZFW-BGLVQBTICG" RELATED InChIKey [ChEBI:] synonym: "Na[AuBr4]" RELATED [IUPAC:] synonym: "sodium gold bromide" RELATED [ChemIDplus:] synonym: "sodium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "sodium tetrabromoaurate(III)" RELATED [IUPAC:] xref: ChemIDplus:52495-41-7 "CAS Registry Number" xref: Gmelin:168091 "Gmelin Registry Number" is_a: CHEBI:51538 ! perbromometallate salt relationship: has_part CHEBI:30329 ! tetrabromoaurate(1-) [Term] id: CHEBI:51559 name: caesium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Cs." [] synonym: "[Cs+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "AuBr4Cs" RELATED FORMULA [ChEBI:] synonym: "caesium tetrabromidoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrabromoaurate(1-)" RELATED [IUPAC:] synonym: "caesium tetrabromoaurate(III)" RELATED [IUPAC:] synonym: "cesium tetrabromoaurate" RELATED [ChemIDplus:] synonym: "cesium tetrabromoaurate(III)" RELATED [ChemIDplus:] synonym: "Cs[AuBr4]" RELATED [IUPAC:] synonym: "InChI=1/Au.4BrH.Cs/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Br.Cs/h;4*1h;/qm;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=PSIMYPAZTSWWOY-CZYOMURHCM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13682-59-2 "CAS Registry Number" xref: Gmelin:167573 "Gmelin Registry Number" is_a: CHEBI:51538 ! perbromometallate salt relationship: has_part CHEBI:30329 ! tetrabromoaurate(1-) [Term] id: CHEBI:51560 name: 3-phenyl-2,1-benzoxazole-5-sulfonamide def: "A 2,1-benzoxazole that has formula C13H10N2O3S." [] synonym: "3-phenyl-2,1-benzisoxazole-5-sulfonamide" RELATED [ChemIDplus:] synonym: "3-phenyl-2,1-benzoxazole-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10N2O3S" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C13H10N2O3S/c14-19(16,17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H2,14,16,17)/f/h14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PGKNWOSSPKNVCS-YGPBECBDCE" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:1081824 "Beilstein Registry Number" xref: ChemIDplus:33215-54-2 "CAS Registry Number" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:51546 ! 2,1-benzoxazoles [Term] id: CHEBI:51561 name: rubidium tetrabromoaurate def: "A perbromometallate salt that has formula AuBr4Rb." [] synonym: "[Rb+].Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "AuBr4Rb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.4BrH.Rb/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Br.Rb/h;4*1h;/qm;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VVCFEWRDPGNGSB-GQNWTMFWCC" RELATED InChIKey [ChEBI:] synonym: "Rb[AuBr4]" RELATED [IUPAC:] synonym: "rubidium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrabromoaurate(III)" RELATED [IUPAC:] xref: ChemIDplus:13464-73-8 "CAS Registry Number" xref: Gmelin:168500 "Gmelin Registry Number" is_a: CHEBI:51538 ! perbromometallate salt relationship: has_part CHEBI:30329 ! tetrabromoaurate(1-) [Term] id: CHEBI:51562 name: bisoxazole is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:51563 name: caesium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4Cs." [] synonym: "[Cs+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "AuCl4Cs" RELATED FORMULA [ChEBI:] synonym: "caesium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "caesium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "caesium tetrachloroaurate(III)" RELATED [IUPAC:] synonym: "cesium tetrachloroaurate" RELATED [ChemIDplus:] synonym: "cesium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "Cs[AuCl4]" RELATED [IUPAC:] synonym: "InChI=1/Au.4ClH.Cs/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Cl.Cs/h;4*1h;/qm;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XZYTXYUDKPBRLK-RTLZNIAKCF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13682-60-5 "CAS Registry Number" xref: Gmelin:86136 "Gmelin Registry Number" is_a: CHEBI:51534 ! perchlorometallate salt relationship: has_part CHEBI:30056 ! tetrachloroaurate(1-) [Term] id: CHEBI:51564 name: potassium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4K." [] synonym: "[K+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "AuCl4K" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.4ClH.K/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Cl.K/h;4*1h;/qm;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JMONCQYBAMKVQQ-BKDGLDLVCD" RELATED InChIKey [ChEBI:] synonym: "K[AuCl4]" RELATED [IUPAC:] synonym: "potassium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "potassium tetrachloroaurate(III)" RELATED [ChemIDplus:] xref: ChemIDplus:13682-61-6 "CAS Registry Number" xref: Gmelin:17551 "Gmelin Registry Number" is_a: CHEBI:51534 ! perchlorometallate salt relationship: has_part CHEBI:30056 ! tetrachloroaurate(1-) [Term] id: CHEBI:51565 name: sodium tetrachloroaurate alt_id: CHEBI:408919 def: "A perchlorometallate salt that has formula AuCl4Na." [] synonym: "[Na+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "AuCl4Na" RELATED FORMULA [ChEBI:] synonym: "gold chloride sodium" RELATED [ChemIDplus:] synonym: "gold sodium chloride" RELATED [ChemIDplus:] synonym: "hydrochloroauric acid, sodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/Au.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Cl.Na/h;4*1h;/qm;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=IXPWAPCEBHEFOV-DLTLOZIQCV" RELATED InChIKey [ChEBI:] synonym: "Na[AuCl4]" RELATED [IUPAC:] synonym: "natrium tetrachloroauratum" RELATED [ChemIDplus:] synonym: "sodium chloroaurate" RELATED [ChemIDplus:] synonym: "sodium gold chloride" RELATED [ChemIDplus:] synonym: "sodium gold(III) chloride" RELATED [ChemIDplus:] synonym: "sodium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrachloroaurate(1-)" RELATED [ChemIDplus:] synonym: "sodium tetrachloroaurate(III)" RELATED [ChemIDplus:] synonym: "tetrachloroaurate(1-) sodium" RELATED [ChemIDplus:] synonym: "tetrachloroauric(3+) acid, sodium salt" RELATED [ChemIDplus:] xref: ChemIDplus:15189-51-2 "CAS Registry Number" xref: Gmelin:41458 "Gmelin Registry Number" is_a: CHEBI:51534 ! perchlorometallate salt relationship: has_part CHEBI:30056 ! tetrachloroaurate(1-) [Term] id: CHEBI:51566 name: rubidium tetrachloroaurate def: "A perchlorometallate salt that has formula AuCl4Rb." [] synonym: "[Rb+].Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "AuCl4Rb" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Au.4ClH.Rb/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Cl.Rb/h;4*1h;/qm;4*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SEVLWAWMCRMDAH-VCNPXFSRCY" RELATED InChIKey [ChEBI:] synonym: "Rb[AuCl4]" RELATED [IUPAC:] synonym: "rubidium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium tetrachloroaurate(1-)" RELATED [IUPAC:] synonym: "rubidium tetrachloroaurate(III)" RELATED [ChemIDplus:] xref: ChemIDplus:13682-62-7 "CAS Registry Number" xref: Gmelin:133247 "Gmelin Registry Number" is_a: CHEBI:51534 ! perchlorometallate salt relationship: has_part CHEBI:30056 ! tetrachloroaurate(1-) [Term] id: CHEBI:51567 name: potassium triiodomercurate def: "A periodometallate salt that has formula HgI3K." [] synonym: "[K+].I[Hg-](I)I" RELATED SMILES [ChEBI:] synonym: "HgI3K" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Hg.3HI.K/h;3*1H;/q+2;;;;+1/p-3/fHg.3I.K/h;3*1h;/qm;3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VFWHGZWRMXRJRV-BPWPXQGRCK" RELATED InChIKey [ChEBI:] synonym: "K[HgI3]" RELATED [IUPAC:] synonym: "potassium triiodidomercurate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium triiodomercurate(1-)" RELATED [IUPAC:] synonym: "potassium triiodomercurate(II)" RELATED [IUPAC:] xref: ChemIDplus:22330-18-3 "CAS Registry Number" xref: Gmelin:107673 "Gmelin Registry Number" is_a: CHEBI:51536 ! periodometallate salt relationship: has_part CHEBI:36569 ! triiodomercurate(1-) [Term] id: CHEBI:51568 name: dipotassium tetraiodomercurate def: "A periodometallate salt that has formula HgI4K2." [] synonym: "[K+].[K+].I[Hg--](I)(I)I" RELATED SMILES [ChEBI:] synonym: "Channing's solution" RELATED [ChemIDplus:] synonym: "dipotassium tetraiodomercurate(2-)" RELATED [ChemIDplus:] synonym: "HgI4K2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4/fHg.4I.2K/h;4*1h;;/qm;4*-1;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=OPCMAZHMYZRPID-QWWDILTICN" RELATED InChIKey [ChEBI:] synonym: "K2[HgI4]" RELATED [IUPAC:] synonym: "Kaliumtetraiodomercurat(II)" RELATED [ChEBI:] synonym: "mercuric potassium iodide" RELATED [ChemIDplus:] synonym: "mercury potassium iodide" RELATED [ChemIDplus:] synonym: "mercury(II) potassium iodide" RELATED [ChemIDplus:] synonym: "Nessler's reagent" RELATED [ChEBI:] synonym: "Nesslers Reagenz" RELATED [ChEBI:] synonym: "potassium iodomercurate" RELATED [ChemIDplus:] synonym: "potassium mercuric iodide" RELATED [ChemIDplus:] synonym: "potassium tetraiodidomercurate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetraiodomercurate" RELATED [ChemIDplus:] synonym: "potassium tetraiodomercurate(II)" RELATED [IUPAC:] synonym: "reactivo de Nessler" RELATED [ChEBI:] xref: ChemIDplus:7783-33-7 "CAS Registry Number" xref: Gmelin:37029 "Gmelin Registry Number" is_a: CHEBI:51536 ! periodometallate salt relationship: has_part CHEBI:36576 ! tetraiodomercurate(2-) [Term] id: CHEBI:51569 name: N-acylamino acid def: "An acylamino acid in which the acyl group is bonded to the N atom of the amino group." [] synonym: "N-acyl amino acid" RELATED [ChEBI:] synonym: "N-acyl amino acids" RELATED [ChEBI:] synonym: "N-acyl-amino-acid" RELATED [ChEBI:] synonym: "N-acyl-amino-acids" RELATED [ChEBI:] synonym: "N-acylamino acids" RELATED [ChEBI:] is_a: CHEBI:22226 ! acylamino acid [Term] id: CHEBI:51570 name: biotins def: "Compounds containing a biotin (5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid) skeleton." [] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:38297 ! thiabicycloalkane is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:51571 name: diphenylethane def: "Compounds containing two phenyl groups connected by an ethyl linker." [] synonym: "diphenylethanes" RELATED [ChEBI:] is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:51572 name: bromopyridine def: "Compounds containing a pyridine nucleus substituted with one or more bromine atoms." [] synonym: "bromopyridines" RELATED [ChEBI:] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:51573 name: monobromopyridine synonym: "C5H4BrN" RELATED FORMULA [ChEBI:] is_a: CHEBI:51572 ! bromopyridine [Term] id: CHEBI:51574 name: 2-bromopyridine alt_id: CHEBI:290837 def: "A monobromopyridine that has formula C5H4BrN." [] synonym: "2-bromopyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pyridyl bromide" RELATED [ChemIDplus:] synonym: "alpha-bromopyridine" RELATED [NIST Chemistry WebBook:] synonym: "Brc1ccccn1" RELATED SMILES [ChEBI:] synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMRWILPUOVGIMU-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "o-bromopyridine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:105789 "Beilstein Registry Number" xref: ChemIDplus:109-04-6 "CAS Registry Number" is_a: CHEBI:51573 ! monobromopyridine [Term] id: CHEBI:51575 name: 3-bromopyridine synonym: "Brc1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=NYPYPOZNGOXYSU-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:51573 ! monobromopyridine [Term] id: CHEBI:51576 name: 4-bromopyridine alt_id: CHEBI:290836 def: "A monobromopyridine that has formula C5H4BrN." [] synonym: "4-pyridyl bromide" RELATED [ChEBI:] synonym: "Brc1ccncc1" RELATED SMILES [ChEBI:] synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=BSDGZUDFPKIYQG-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:1563 "Beilstein Registry Number" xref: ChemIDplus:1120-87-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1120-87-2 "CAS Registry Number" is_a: CHEBI:51573 ! monobromopyridine [Term] id: CHEBI:51577 name: partial prostacyclin agonist def: "A compound which binds and activates the prostacyclin receptor IP1, but has only partial efficacy at the receptor relative to a full agonist." [] is_a: CHEBI:35620 ! vasodilator agent is_a: CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:51578 name: benzimidazolequinone def: "Compounds containing an imidazole ring fused to a benzoquinone." [] synonym: "benzimidazolequinones" RELATED [ChEBI:] is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:51579 name: biphenylacetylene alt_id: CHEBI:477605 def: "An arylacetylene that has formula C14H10." [] synonym: "1,1'-ethyne-1,2-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Diphenylacetylene" RELATED [ChemIDplus:] synonym: "C14H10" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc(cc1)C#Cc2ccccc2" RELATED SMILES [ChEBI:] synonym: "Diphenylethyne" RELATED [ChemIDplus:] synonym: "InChI=1/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JRXXLCKWQFKACW-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Tolan" RELATED [ChemIDplus:] synonym: "Tolane" RELATED [ChemIDplus:] xref: Beilstein:606478 "Beilstein Registry Number" xref: ChemIDplus:501-65-5 "CAS Registry Number" xref: NIST Chemistry WebBook:501-65-5 "CAS Registry Number" is_a: CHEBI:22339 ! alkyne is_a: CHEBI:51929 ! arylacetylene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51580 name: phthalocyanines def: "Compounds containing a phthalocyanine skeleton." [] synonym: "ftalocianinas" RELATED [ChEBI:] synonym: "Phthalocyanine" RELATED [ChEBI:] synonym: "Phthalozyanine" RELATED [ChEBI:] is_a: CHEBI:36309 ! cyclic tetrapyrrole [Term] id: CHEBI:51582 name: 5,6-bis[(2-hydroxyethyl)sulfanyl]benzimidazole-4,7-quinone def: "A benzimidazolequinone that has formula C11H12N2O4S2." [] synonym: "5,6-bis[(2-hydroxyethyl)sulfanyl]-1H-benzimidazole-4,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-bis[(2-hydroxyethyl)thio]benzimidazole-4,7-quinone" RELATED [ChEBI:] synonym: "C11H12N2O4S2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C11H12N2O4S2/c14-1-3-18-10-8(16)6-7(13-5-12-6)9(17)11(10)19-4-2-15/h5,14-15H,1-4H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJVWPQABKJLKAK-XWKXFZRBCB" RELATED InChIKey [ChEBI:] synonym: "OCCSC1=C(SCCO)C(=O)c2[nH]cnc2C1=O" RELATED SMILES [ChEBI:] xref: Beilstein:672754 "Beilstein Registry Number" xref: ChemIDplus:26558-07-6 "CAS Registry Number" is_a: CHEBI:51578 ! benzimidazolequinone [Term] id: CHEBI:51583 name: 1,4-diphenylbutadiene def: "An alkadiene that has formula C16H14." [] synonym: "1,1'-buta-1,3-diene-1,4-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Diphenyl-1,3-butadiene" RELATED [ChemIDplus:] synonym: "1,4-Diphenylerythrene" RELATED [ChemIDplus:] synonym: "[H]C(C([H])=C([H])c1ccccc1)=C([H])c2ccccc2" RELATED SMILES [ChEBI:] synonym: "Bistyryl" RELATED [ChemIDplus:] synonym: "C16H14" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLKFZNIIQFQBS-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: ChemIDplus:886-65-7 "CAS Registry Number" xref: NIST Chemistry WebBook:886-65-7 "CAS Registry Number" is_a: CHEBI:33646 ! alkadiene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51584 name: metallophthalocyanines is_a: CHEBI:33909 ! metallotetrapyrrole is_a: CHEBI:51580 ! phthalocyanines [Term] id: CHEBI:51585 name: metallophthalocyanine synonym: "c1ccc2c(c1)C3=NC4=[N]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N]8*57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12" RELATED SMILES [ChEBI:] synonym: "Metall-Phthalocyanin" RELATED [ChEBI:] is_a: CHEBI:51584 ! metallophthalocyanines [Term] id: CHEBI:51586 name: benzoins def: "Compounds containing a benzoin (2-hydroxy-1,2-diphenylethanone) skeleton." [] is_a: CHEBI:17087 ! ketone is_a: CHEBI:33854 ! aromatic alcohol is_a: CHEBI:51571 ! diphenylethane [Term] id: CHEBI:51587 name: subphthalocyanine def: "A member of the subphthalocyanines that has formula C24H14N6." [] synonym: "(2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c6ccccc56)c7ccccc47)c2c1" RELATED SMILES [ChEBI:] synonym: "C24H14N6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)/f/h25-26H/b28-19-,28-21-,29-20-,29-22-,30-23-,30-24-" RELATED InChI [ChEBI:] synonym: "InChIKey=PMJMHCXAGMRGBZ-XYNZNQDKDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:51589 ! subphthalocyanines relationship: is_conjugate_acid_of CHEBI:51591 ! subphthalocyaninate(2-) [Term] id: CHEBI:51588 name: 1,4-diphenylbutadiyne def: "An alkadiyne that has formula C16H10." [] synonym: "(4-phenyl-1,3-butadiynyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-buta-1,3-diyne-1,4-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-diphenyl-1,3-butadiyne" RELATED [ChemIDplus:] synonym: "C16H10" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "c1ccc(cc1)C#CC#Cc2ccccc2" RELATED SMILES [ChEBI:] synonym: "diphenyl-1,3-butadiyne" RELATED [NIST Chemistry WebBook:] synonym: "diphenylbutadiyne" RELATED [NIST Chemistry WebBook:] synonym: "diphenyldiacetylene" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQFJYLWNWIYKQ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:1910105 "Beilstein Registry Number" xref: ChemIDplus:886-66-8 "CAS Registry Number" xref: NIST Chemistry WebBook:886-66-8 "CAS Registry Number" is_a: CHEBI:33651 ! alkadiyne relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51589 name: subphthalocyanines def: "Compounds containing a subphthalocyanine skeleton." [] is_a: CHEBI:51590 ! cyclic tripyrrole [Term] id: CHEBI:51590 name: cyclic tripyrrole synonym: "cyclic tripyrroles" RELATED [ChEBI:] is_a: CHEBI:36317 ! tripyrrole is_a: CHEBI:47882 ! cyclic polypyrrole [Term] id: CHEBI:51591 name: subphthalocyaninate(2-) def: "A subphthalocyanine that has formula C24H12N6." [] synonym: "(1Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1,3(30),4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene-28,29-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc2c3nc(nc4[n-]c(nc5[n-]c(n3)c6ccccc56)c7ccccc47)c2c1" RELATED SMILES [ChEBI:] synonym: "C24H12N6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H12N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GOPACOBFGLQZSF-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:11082766 "Beilstein Registry Number" is_a: CHEBI:51589 ! subphthalocyanines relationship: is_conjugate_base_of CHEBI:51587 ! subphthalocyanine [Term] id: CHEBI:51592 name: dibromopyridine synonym: "C5H3Br2N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51572 ! bromopyridine [Term] id: CHEBI:51593 name: 3,5-dibromopyridine def: "A dibromopyridine that has formula C5H3Br2N." [] synonym: "3,5-dibromopyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Brc1cncc(Br)c1" RELATED SMILES [ChEBI:] synonym: "C5H3Br2N" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOSPMXMEOFGPIM-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:108477 "Beilstein Registry Number" xref: ChemIDplus:625-92-3 "CAS Registry Number" xref: NIST Chemistry WebBook:625-92-3 "CAS Registry Number" is_a: CHEBI:51592 ! dibromopyridine [Term] id: CHEBI:51594 name: 1,6-diphenylhexatriene def: "An alkatriene that has formula C18H16." [] synonym: "1,1'-(1E,3E,5E)-hexa-1,3,5-triene-1,6-diyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Diphenyl-1,3,5-hexatriene" RELATED [ChemIDplus:] synonym: "C(=C/C=C/c1ccccc1)\\C=C\\c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C18H16" RELATED FORMULA [ChEBI:] synonym: "Diphenylhexatriene" RELATED [ChemIDplus:] synonym: "InChI=1/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=BOBLSBAZCVBABY-WPWUJOAOBI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1720-32-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1720-32-7 "CAS Registry Number" is_a: CHEBI:33647 ! alkatriene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51595 name: chloro(subphthalocyaninato)boron def: "A subphthalocyanine that has formula C24H12BClN6." [] synonym: "C24H12BClN6" RELATED FORMULA [ChEBI:] synonym: "chloro[2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenato(2-)-kappa(3)N(28),N(29),N(30)]boron" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl[B-]12n3c4nc5n1c(nc6[n+]2c(nc3c7ccccc47)c8ccccc68)c9ccccc59" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H12BClN6/c26-25-30-19-13-7-1-2-8-14(13)20(30)28-22-17-11-5-6-12-18(17)24(32(22)25)29-23-16-10-4-3-9-15(16)21(27-19)31(23)25/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VMCAOQCUJYBTFG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:11082757 "Beilstein Registry Number" xref: Gmelin:449395 "Gmelin Registry Number" is_a: CHEBI:51589 ! subphthalocyanines [Term] id: CHEBI:51596 name: 2',7'-dichlorofluorescein def: "A 2-benzofuran that has formula C20H10Cl2O5." [] synonym: "2',7'-dichloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H10Cl2O5" RELATED FORMULA [ChemIDplus:] synonym: "Fluorescein 27" RELATED [ChEBI:] synonym: "InChI=1/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=VFNKZQNIXUFLBC-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2Oc3cc(O)c(Cl)cc3C4(OC(=O)c5ccccc45)c2cc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:58009 "Beilstein Registry Number" xref: ChemIDplus:76-54-0 "CAS Registry Number" is_a: CHEBI:38831 ! 2-benzofurans relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51597 name: superphthalocyanine def: "A member of the superphthalocyanines that has formula C40H22N10." [] synonym: "(2Z,11Z,19Z,28Z,38Z)-2,11,20,29,38,46,47,48,49,50-decaazaundecacyclo[37.6.1.1(3,10).1(12,19).1(21,28).1(30,37).0(4,9).0(13,18).0(22,27).0(31,36).0(40,45)]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,36,38,40,42,44-tetracosaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H22N10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H22N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h1-20H,(H2,41,42,43,44,45,46,47,48,49,50)/f/h41,44H/b46-31-,46-33-,47-32-,47-34-,48-35-,48-37-,49-36-,49-38-,50-39-,50-40-" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZZFXPOFKWSOB-SVOWRALXDJ" RELATED InChIKey [ChEBI:] synonym: "N1C2=NC3=NC(=NC4=NC(=Nc5[nH]c(N=C6N=C(N=C1c7ccccc27)c8ccccc68)c9ccccc59)c%10ccccc4%10)c%11ccccc3%11" RELATED SMILES [ChEBI:] xref: Beilstein:1203290 "Beilstein Registry Number" is_a: CHEBI:51604 ! superphthalocyanines [Term] id: CHEBI:51598 name: diaminopyridine def: "Compounds containing a pyridine skeleton substituted by two amine groups." [] synonym: "diaminopyridines" RELATED [ChEBI:] is_a: CHEBI:38207 ! aminopyridine [Term] id: CHEBI:51599 name: 2,4-diaminopyridine alt_id: CHEBI:310354 def: "A diaminopyridine that has formula C5H7N3." [] synonym: "2,4-Pyridinediamine" RELATED [ChemIDplus:] synonym: "C5H7N3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)/f/h6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IFFLKGMDBKQMAH-PPMNOVJICS" RELATED InChIKey [ChEBI:] synonym: "Nc1ccnc(N)c1" RELATED SMILES [ChEBI:] synonym: "pyridine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:108514 "Beilstein Registry Number" xref: ChemIDplus:461-88-1 "CAS Registry Number" is_a: CHEBI:51598 ! diaminopyridine [Term] id: CHEBI:51600 name: 2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide def: "A pyridinium salt that has formula C16H19IN2." [] synonym: "2-(4-(dimethylamino)styryl)-1-methylpyridinium" RELATED [ChemIDplus:] synonym: "2-[p-(dimethylamino)styryl]-1-methylpyridinium iodide" RELATED [NIST Chemistry WebBook:] synonym: "2-Di-1-ASP" RELATED [ChEBI:] synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide" RELATED [IUPAC:] synonym: "2M2PM" RELATED [ChemIDplus:] synonym: "[I-].CN(C)c1ccc(cc1)\\C=C\\c2cccc[n+]2C" RELATED SMILES [ChEBI:] synonym: "C16H19IN2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "DASPI" RELATED [ChemIDplus:] synonym: "InChI=1/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1/fC16H19N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XPOIQAIBZGSIDD-VUQDELEDCV" RELATED InChIKey [ChEBI:] xref: Beilstein:3776369 "Beilstein Registry Number" xref: ChemIDplus:2156-29-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2156-29-8 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52783 ! 2-[4-(dimethylamino)styryl]-1-methylpyridinium relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51601 name: 2-dodecylresorufin def: "A phenoxazine that has formula C24H32NO3." [] synonym: "2-dodecyl-7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H32NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC1=CC2=Nc3ccc(O)cc3OC2=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26)13-14-20(23)25-21/h13-17,26H,2-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWLSXSQLURFPHW-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:25970 ! phenoxazine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51602 name: resorufin def: "A phenoxazine that has formula C12H7NO3." [] synonym: "7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxy-3H-phenoxazin-3-one" RELATED [ChemIDplus:] synonym: "7-Hydroxyphenoxazin-3-one" RELATED [ChEBI:] synonym: "C12H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSSLDCABUXLXKM-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2N=C3C=CC(=O)C=C3Oc2c1" RELATED SMILES [ChEBI:] synonym: "Resorufine" RELATED [ChemIDplus:] xref: Beilstein:174850 "Beilstein Registry Number" xref: ChemIDplus:635-78-9 "CAS Registry Number" is_a: CHEBI:25970 ! phenoxazine [Term] id: CHEBI:51603 name: 2-methylbenzoxazole def: "A 1,3-benzoxazole that has formula C8H7NO." [] synonym: "2-methyl-1,3-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylbenzoxazol" RELATED [ChemIDplus:] synonym: "Benzoxazole, 2-methyl-" RELATED [ChemIDplus:] synonym: "C8H7NO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "Cc1nc2ccccc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQSHFKPKFISSNM-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:112297 "Beilstein Registry Number" xref: ChemIDplus:95-21-6 "CAS Registry Number" xref: NIST Chemistry WebBook:95-21-6 "CAS Registry Number" xref: Patent:US5151523 "Patent" is_a: CHEBI:51548 ! 1,3-benzoxazoles relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51604 name: superphthalocyanines def: "Compounds containing a superphthalocyanine skeleton." [] is_a: CHEBI:47883 ! cyclic pentapyrrole [Term] id: CHEBI:51605 name: dioxo(superphthalocyaninato)uranium def: "A superphthalocyanine that has formula C40H20N10OU." [] synonym: "[2,11,20,29,38,46,47,48,49,50-decaazaundecacyclo[37.6.1.1(3,10).1(12,19).1(21,28).1(30,37).0(4,9).0(13,18).0(22,27).0(31,36).0(40,45)]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,36,38,40,42,44-tetracosaenato(2-)-kappa(5)N(46),N(47),N(48),N(49),N(50)](dioxo)uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H20N10OU" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H20N10.2O.U/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31;;;/h1-20H;;;/q-2;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=MRDAZJLXZHKBHW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O=[U]1234(=O)N5C6=NC7=[N]1C(=NC8=[N]2C(=Nc9n3c(N=C%10c%11ccccc%11C(N=C5c%12ccccc6%12)=[N]4%10)c%13ccccc9%13)c%14ccccc8%14)c%15ccccc7%15" RELATED SMILES [ChEBI:] xref: Gmelin:87420 "Gmelin Registry Number" is_a: CHEBI:37587 ! uranium coordination entity is_a: CHEBI:51604 ! superphthalocyanines [Term] id: CHEBI:51606 name: dithiazanine iodide def: "An organic iodide salt that has formula C23H23N2S2.I." [] synonym: "(2-Bis(3-ethylbenzothiazolyl))pentamethine cyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethyl-2,2'-thiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethyldithiacarbodicyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethylpentamethinethiacyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethylthiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)benzothiazolium iodide" RELATED [ChemIDplus:] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c3sc4ccccc4[n+]3CC" RELATED SMILES [ChEBI:] synonym: "C23H23N2S2.I" RELATED FORMULA [ChemIDplus:] synonym: "Diethylthiadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "dithiazanine iodide" RELATED INN [WHO MedNet:] synonym: "dithiazanini iodidum" RELATED INN [WHO MedNet:] synonym: "InChI=1/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1/fC23H23N2S2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQDKWZEUULFPX-RWTGLYIQCP" RELATED InChIKey [ChEBI:] synonym: "iodure de dithiazanine" RELATED INN [WHO MedNet:] synonym: "ioduro de ditiazanina" RELATED INN [WHO MedNet:] xref: Beilstein:3838938 "Beilstein Registry Number" xref: ChemIDplus:514-73-8 "CAS Registry Number" is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52787 ! dithiazanine relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51607 name: Yo-Pro-3 def: "An unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C26H31I2N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H31N3O.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2/fC26H31N3O.2I/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVUUXEGAYWQURQ-ABXNYRSGCX" RELATED InChIKey [ChEBI:] synonym: "YO-PRO-3 iodide" RELATED [ChEBI:] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:47704 ! ammonium salt is_a: CHEBI:50356 ! organic iodide salt is_a: CHEBI:51548 ! 1,3-benzoxazoles relationship: has_part CHEBI:52946 ! Yo-Pro-3(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51608 name: yakima yellow phosphoramidite def: "A fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein." [] synonym: "2',5,5',6-tetrachloro-7'-{12-[di(propan-2-yl)amino]-15-hydroxy-3-oxo-11,13-dioxa-4-aza-12-phosphapentadecyl}-4'-methyl-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl bis(2,2-dimethylpropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H61Cl4N2O11P" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(C(C)C)P(OCCO)OCCCCCCNC(=O)CCc1cc2c(Oc3c(C)c(OC(=O)C(C)(C)C)c(Cl)cc3C22OC(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1OC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H61Cl4N2O11P/c1-26(2)54(27(3)4)66(61-21-19-55)60-20-15-13-12-14-18-53-37(56)17-16-29-22-32-42(38(52)41(29)64-45(59)47(9,10)11)62-39-28(5)40(63-44(58)46(6,7)8)36(51)25-33(39)48(32)31-24-35(50)34(49)23-30(31)43(57)65-48/h22-27,55H,12-21H2,1-11H3,(H,53,56)/f/h53H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGBRSXHVKYAAQZ-ALWMSJCMCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51609 name: indolyl group def: "A group derived from indole by removal of a hydrogen atom from a ring atom." [] synonym: "1H-indolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N" RELATED FORMULA [ChEBI:] synonym: "indole group" RELATED [ChEBI:] is_a: CHEBI:33470 ! heteroaryl group relationship: is_substituent_group_from CHEBI:35581 ! indole [Term] id: CHEBI:51610 name: indol-1-yl group synonym: "1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N" RELATED FORMULA [ChEBI:] synonym: "N-indole group" RELATED [ChEBI:] synonym: "N-indolyl group" RELATED [ChEBI:] is_a: CHEBI:51609 ! indolyl group [Term] id: CHEBI:51611 name: indol-2-yl group synonym: "1H-indol-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51609 ! indolyl group [Term] id: CHEBI:51612 name: indol-3-yl group synonym: "1H-indol-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51609 ! indolyl group [Term] id: CHEBI:51613 name: N-oxindolyl group synonym: "2-oxo-2,3-dihydro-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 ! organoheteryl group is_a: CHEBI:51618 ! oxindolyl group [Term] id: CHEBI:51614 name: diarylmethane def: "Any compound containing two aryl groups connected by a single C atom." [] synonym: "diarylmethanes" RELATED [ChEBI:] is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:51615 name: 1,4-Dimethylamino-4'-nitrostilbene def: "A substituted aniline that has formula C16H16N2O2." [] synonym: "[H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "Amino-Nitrostilbene" RELATED [ChEBI:] synonym: "Benzenamine, N,N-dimethyl-4-(2-(4-nitrophenyl)ethenyl)-" RELATED [ChemIDplus:] synonym: "C16H16N2O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NVLSIZITFJRWPY-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-4-[2-(4-nitrophenyl)vinyl]aniline" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1820958 "Beilstein Registry Number" xref: ChemIDplus:4584-57-0 "CAS Registry Number" is_a: CHEBI:48975 ! substituted aniline relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51616 name: 1,2'-dinaphthylmethane def: "A diarylmethane that has formula C21H16." [] synonym: "(1-Naphthyl)(2-naphthyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "1-(2-naphthalenylmethyl)naphthalene" RELATED [ChemIDplus:] synonym: "1-(2-naphthylmethyl)naphthalene" RELATED [IUPAC:] synonym: "1-(naphthalen-2-ylmethyl)naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-naphthyl-2-naphthylmethane" RELATED [NIST Chemistry WebBook:] synonym: "alpha,beta'-dinaphthylmethane" RELATED [ChEBI:] synonym: "C(c1ccc2ccccc2c1)c3cccc4ccccc34" RELATED SMILES [ChEBI:] synonym: "C21H16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H16/c1-2-8-19-14-16(12-13-17(19)6-1)15-20-10-5-9-18-7-3-4-11-21(18)20/h1-14H,15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GPCYJQRKJVLCBS-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:2050526 "Beilstein Registry Number" xref: ChemIDplus:611-48-3 "CAS Registry Number" xref: NIST Chemistry WebBook:611-48-3 "CAS Registry Number" is_a: CHEBI:51614 ! diarylmethane [Term] id: CHEBI:51617 name: 5-carboxyfluorescein def: "A monocarboxylic acid that has formula C21H12O7." [] synonym: "3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4(5)-Carboxyfluorescein" RELATED [ChemIDplus:] synonym: "4-Carboxyfluorescein" RELATED [ChemIDplus:] synonym: "5-FAM" RELATED [ChEBI:] synonym: "C21H12O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJYVEMPWNAYQQN-LQFNOIFHCC" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35" RELATED SMILES [ChEBI:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid, 3',6-dihydroxy-3-oxo-" RELATED [ChemIDplus:] xref: Beilstein:57037 "Beilstein Registry Number" xref: ChemIDplus:76823-03-5 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51618 name: oxindolyl group def: "A group derived from indolin-2-one by removal of a hydrogen atom from a ring atom." [] synonym: "C8H6NO" RELATED FORMULA [ChEBI:] synonym: "indolin-2-one group" RELATED [ChEBI:] synonym: "oxindole group" RELATED [ChEBI:] is_a: CHEBI:33453 ! organic heterocyclyl group relationship: is_substituent_group_from CHEBI:31697 ! indolin-2-one [Term] id: CHEBI:51619 name: 5(6)-carboxy-2',7'-dichlorofluorescein synonym: "CDCF" RELATED [ChemIDplus:] xref: ChemIDplus:111843-78-8 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_part CHEBI:59677 ! 5-carboxy-2',7'-dichlorofluorescein relationship: has_part CHEBI:59678 ! 6-carboxy-2',7'-dichlorofluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51620 name: 3H-diazirine def: "A diazirine that has formula CH2N2." [] synonym: "3H-diazirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1N=N1" RELATED SMILES [ChEBI:] synonym: "CH2N2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/CH2N2/c1-2-3-1/h1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GKVDXUXIAHWQIK-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:605387 "Beilstein Registry Number" xref: ChemIDplus:157-22-2 "CAS Registry Number" xref: NIST Chemistry WebBook:157-22-2 "CAS Registry Number" is_a: CHEBI:51624 ! diazirine [Term] id: CHEBI:51621 name: 7-oxindolyl group synonym: "2-oxo-2,3-dihydro-1H-indol-7-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:51618 ! oxindolyl group [Term] id: CHEBI:51622 name: 1H-diazirine def: "A diazirine that has formula CH2N2." [] synonym: "1H-diazirine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH2N2/c1-2-3-1/h1H,(H,2,3)/f/h2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KFJGTWZIOKFALT-QEZKKOIZCM" RELATED InChIKey [ChEBI:] synonym: "N1C=N1" RELATED SMILES [ChEBI:] xref: Beilstein:605388 "Beilstein Registry Number" is_a: CHEBI:51624 ! diazirine [Term] id: CHEBI:51623 name: indolone synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "oxoindole" RELATED [ChEBI:] is_a: CHEBI:24829 ! indolones [Term] id: CHEBI:51624 name: diazirine synonym: "CH2N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:51627 ! diazirines [Term] id: CHEBI:51625 name: indolinone synonym: "C8H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:24829 ! indolones [Term] id: CHEBI:51626 name: 5-chloromethylfluorescein def: "An acetate ester that has formula C25H17ClO7." [] synonym: "5-(chloromethyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Chloromethylfluorescein diacetate" RELATED [ChemIDplus:] synonym: "C25H17ClO7" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C24OC(=O)c5cc(CCl)ccc45)c1" RELATED SMILES [ChEBI:] synonym: "CMFDA" RELATED [ChemIDplus:] synonym: "InChI=1/C25H17ClO7/c1-13(27)30-16-4-7-20-22(10-16)32-23-11-17(31-14(2)28)5-8-21(23)25(20)19-6-3-15(12-26)9-18(19)24(29)33-25/h3-11H,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPJDHSYCSQAODE-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:136832-63-8 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51627 name: diazirines def: "Monocyclic compounds containing a diazirine ring." [] is_a: CHEBI:25693 ! organic heteromonocyclic compound [Term] id: CHEBI:51628 name: indolin-3-one def: "An indolinone that has formula C8H7NO." [] synonym: "1,2-dihydro-3H-indol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-4,9H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LIRDJALZRPAZOR-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "O=C1CNc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:115298 "Beilstein Registry Number" is_a: CHEBI:51625 ! indolinone [Term] id: CHEBI:51629 name: indol-3-one def: "An indolone that has formula C8H5NO." [] synonym: "3H-indol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=FGFUBBNNYLNVLJ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "O=C1C=Nc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:5919954 "Beilstein Registry Number" is_a: CHEBI:51623 ! indolone [Term] id: CHEBI:5163 name: fosinopril alt_id: CHEBI:159901 alt_id: CHEBI:288733 def: "A phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite." [] synonym: "(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid" RELATED [DrugBank:] synonym: "(2S,4S)-4-cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-Cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid" RELATED [ChEMBL:] synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "C30H46NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fosinopril" EXACT [KEGG COMPOUND:] synonym: "fosinopril" RELATED INN [ChemIDplus:] synonym: "InChI=1/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1/f/h34H" RELATED InChI [ChEBI:] synonym: "InChIKey=BIDNLKIUORFRQP-AIINYXMPDF" RELATED InChIKey [ChEBI:] xref: Beilstein:8176492 "Beilstein Registry Number" xref: ChemIDplus:98048-97-6 "CAS Registry Number" xref: DrugBank:DB00492 "DrugBank" xref: KEGG COMPOUND:98048-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C07016 "KEGG COMPOUND" xref: KEGG DRUG:D07992 "KEGG DRUG" xref: Patent:US4337201 "Patent" is_a: CHEBI:26043 ! phosphinic ester is_a: CHEBI:26273 ! proline derivative relationship: has_functional_parent CHEBI:116962 ! fosinoprilat relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:50266 ! prodrug relationship: is_conjugate_acid_of CHEBI:59125 ! fosinopril(1-) [Term] id: CHEBI:51630 name: indol-2-one def: "An indolone that has formula C8H5NO." [] synonym: "2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNLOWBMKUIXCOW-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "O=C1C=C2C=CC=CC2=N1" RELATED SMILES [ChEBI:] is_a: CHEBI:51623 ! indolone [Term] id: CHEBI:51631 name: indol-4-one def: "An indolone that has formula C8H5NO." [] synonym: "4H-indol-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCKIKSJECTZLJA-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=C1C=CC=C2N=CC=C12" RELATED SMILES [ChEBI:] is_a: CHEBI:51623 ! indolone [Term] id: CHEBI:51632 name: indol-5-one def: "An indolone that has formula C8H5NO." [] synonym: "5H-indol-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=CHCVONSEJKYYBG-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "O=C1C=CC2=NC=CC2=C1" RELATED SMILES [ChEBI:] is_a: CHEBI:51623 ! indolone [Term] id: CHEBI:51633 name: indol-6-one def: "An indolone that has formula C8H5NO." [] synonym: "6H-indol-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBXRLVPILRXPNH-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "O=C1C=CC2=CC=NC2=C1" RELATED SMILES [ChEBI:] is_a: CHEBI:51623 ! indolone [Term] id: CHEBI:51634 name: indol-7-one def: "An indolone that has formula C8H5NO." [] synonym: "7H-indol-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVDGWJRJTOCJTR-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "O=C1C=CC=C2C=CN=C12" RELATED SMILES [ChEBI:] is_a: CHEBI:51623 ! indolone [Term] id: CHEBI:51635 name: pyridyl group def: "A group derived from pyridine by removal of a hydrogen atom from a ring carbon atom." [] synonym: "C5H4N" RELATED FORMULA [ChEBI:] synonym: "pyridinyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33470 ! heteroaryl group [Term] id: CHEBI:51636 name: 1,3,2-dioxaborolane is_a: CHEBI:50979 ! boronate ester [Term] id: CHEBI:51637 name: indole-4,7-quinone alt_id: CHEBI:587309 def: "An indoledione that has formula C8H5NO2." [] synonym: "1H-indole-4,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H5NO2/c10-6-1-2-7(11)8-5(6)3-4-9-8/h1-4,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QMRIWYCCTCNABA-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "indole-4,7-dione" RELATED [ChemIDplus:] synonym: "O=C1C=CC(=O)c2[nH]ccc12" RELATED SMILES [ChEBI:] xref: Beilstein:1448185 "Beilstein Registry Number" xref: ChemIDplus:20342-64-7 "CAS Registry Number" is_a: CHEBI:24793 ! indoledione [Term] id: CHEBI:51638 name: 5-carboxy-X-rhodamine def: "An X-rhodamine compound having a carboxy substituent at the 5-position." [] synonym: "5-carboxy-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H30N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H30N2O5/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)/f/h36H" RELATED InChI [ChEBI:] synonym: "InChIKey=UNGMOMJDNDFGJG-ACIDLTHQCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_parent_hydride CHEBI:52655 ! 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51639 name: 5-carboxy-X-rhodamine triethylammonium salt def: "An X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position." [] synonym: "5-ROX" RELATED [ChEBI:] synonym: "C39H45N3O5" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H30N2O5.C6H15N/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31;1-4-7(5-2)6-3/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39);4-6H2,1-3H3/fC33H29N2O5.C6H16N/h;7H/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJRUSRXHJKUQE-PKJABPNBCG" RELATED InChIKey [ChEBI:] synonym: "N,N-diethylethanaminium 4-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)isophthalate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46850 ! organoammonium salt is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_parent_hydride CHEBI:52655 ! 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium relationship: has_part CHEBI:45791 ! triethylammonium ion relationship: has_part CHEBI:51638 ! 5-carboxy-X-rhodamine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:5164 name: fosinopril sodium def: "The sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite." [] synonym: "[Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "C30H45NNaO7P" RELATED FORMULA [ChEBI:] synonym: "fosinopril sodium" EXACT [KEGG DRUG:] synonym: "InChI=1/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1/fC30H45NO7P.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=TVTJZMHAIQQZTL-QUYDSIQVDL" RELATED InChIKey [ChEBI:] synonym: "sodium (2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6840563 "Beilstein Registry Number" xref: ChemIDplus:88889-14-9 "CAS Registry Number" xref: KEGG DRUG:88889-14-9 "CAS Registry Number" xref: KEGG DRUG:D00622 "KEGG DRUG" is_a: CHEBI:26043 ! phosphinic ester is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59125 ! fosinopril(1-) relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:51640 name: benzeneboronic acid cyclic [(p-tolyloxy)methyl]ethylene ester def: "A 1,3,2-dioxaborolane that has formula C16H17BO3." [] synonym: "4-[(4-methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzeneboronic acid, cyclic ((p-tolyloxy)methyl)ethylene ester" RELATED [ChemIDplus:] synonym: "C16H17BO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(OCC2COB(O2)c3ccccc3)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17BO3/c1-13-7-9-15(10-8-13)18-11-16-12-19-17(20-16)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRQFRSZBGNKCHL-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:3036273 "Beilstein Registry Number" xref: ChemIDplus:2170-22-1 "CAS Registry Number" is_a: CHEBI:51636 ! 1,3,2-dioxaborolane [Term] id: CHEBI:51641 name: 2-pyridyl group synonym: "2-pyridyl" RELATED [IUPAC:] synonym: "C5H4N" RELATED FORMULA [ChEBI:] synonym: "pyridin-2-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51635 ! pyridyl group [Term] id: CHEBI:51642 name: 3-pyridyl group synonym: "3-pyridyl" RELATED [IUPAC:] synonym: "C5H4N" RELATED FORMULA [ChEBI:] synonym: "pyridin-3-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51635 ! pyridyl group [Term] id: CHEBI:51643 name: 4-pyridyl group synonym: "4-pyridyl" RELATED [IUPAC:] synonym: "C5H4N" RELATED FORMULA [ChEBI:] synonym: "pyridin-4-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51635 ! pyridyl group [Term] id: CHEBI:51644 name: benzeneboronic acid cyclic [(m-chlorophenoxy)methyl]ethylene ester def: "A 1,3,2-dioxaborolane that has formula C15H14BClO3." [] synonym: "4-((m-chlorophenoxy)methyl)-2-phenyl-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:] synonym: "4-[(3-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzeneboronic acid, cyclic ((m-chlorophenoxy)methyl)ethylene ester" RELATED [ChemIDplus:] synonym: "C15H14BClO3" RELATED FORMULA [ChemIDplus:] synonym: "Clc1cccc(OCC2COB(O2)c3ccccc3)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14BClO3/c17-13-7-4-8-14(9-13)18-10-15-11-19-16(20-15)12-5-2-1-3-6-12/h1-9,15H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PCBYDAHNTZBILE-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:3036840 "Beilstein Registry Number" xref: ChemIDplus:2170-23-2 "CAS Registry Number" is_a: CHEBI:51636 ! 1,3,2-dioxaborolane [Term] id: CHEBI:51645 name: benzeneboronic acid cyclic [(p-chlorophenoxy)methyl]ethylene ester def: "A 1,3,2-dioxaborolane that has formula C15H14BClO3." [] synonym: "4-((p-chlorophenoxy)methyl)-2-phenyl-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:] synonym: "4-[(4-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" RELATED [ChemIDplus:] synonym: "Benzeneboronic acid, cyclic ((p-chlorophenoxy)methyl)ethylene ester" RELATED [ChemIDplus:] synonym: "C15H14BClO3" RELATED FORMULA [ChemIDplus:] synonym: "Clc1ccc(OCC2COB(O2)c3ccccc3)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14BClO3/c17-13-6-8-14(9-7-13)18-10-15-11-19-16(20-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSLLVTCJWSNEBR-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:551982 "Beilstein Registry Number" xref: ChemIDplus:2170-24-3 "CAS Registry Number" is_a: CHEBI:51636 ! 1,3,2-dioxaborolane [Term] id: CHEBI:51646 name: benzeneboronic acid cyclic [(m-tolyloxy)methyl]ethylene ester def: "A 1,3,2-dioxaborolane that has formula C16H17BO3." [] synonym: "2-phenyl-4-((m-tolyloxy)methyl)-1,3-dioxa-2-boracyclopentane" RELATED [ChemIDplus:] synonym: "4-[(3-methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17BO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc(OCC2COB(O2)c3ccccc3)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17BO3/c1-13-6-5-9-15(10-13)18-11-16-12-19-17(20-16)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FMZQKNBWZBVWKC-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3036272 "Beilstein Registry Number" xref: ChemIDplus:2170-21-0 "CAS Registry Number" is_a: CHEBI:51636 ! 1,3,2-dioxaborolane [Term] id: CHEBI:51647 name: pyrrolyl group def: "A group derived from pyrrole by removal of a hydrogen atom." [] synonym: "1H-pyrrolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51745 ! heterocyclopentadienyl group relationship: is_substituent_group_from CHEBI:35556 ! pyrrole [Term] id: CHEBI:51648 name: 2-pyrrolyl group synonym: "1H-pyrrol-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrrolyl" RELATED [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] is_a: CHEBI:51647 ! pyrrolyl group [Term] id: CHEBI:51649 name: 3-pyrrolyl group synonym: "3-pyrrolyl" RELATED [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] synonym: "H-pyrrol-3-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51647 ! pyrrolyl group [Term] id: CHEBI:51650 name: diphosphanes def: "Compounds containing two phosphane groups linked directly by a P-P bond or via a hydrocarbon bridge." [] synonym: "diphosphines" RELATED [ChEBI:] is_a: CHEBI:35878 ! phosphanes [Term] id: CHEBI:51651 name: 1-pyrrolyl group synonym: "-NC4H4" RELATED [ChEBI:] synonym: "1-pyrrolyl" RELATED [IUPAC:] synonym: "1H-pyrrol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N" RELATED FORMULA [ChEBI:] synonym: "N-pyrrole group" RELATED [ChEBI:] synonym: "N-pyrrolyl group" RELATED [ChEBI:] is_a: CHEBI:51647 ! pyrrolyl group [Term] id: CHEBI:51652 name: dithianes def: "Compounds containing a dithiane skeleton" [] is_a: CHEBI:25693 ! organic heteromonocyclic compound [Term] id: CHEBI:51653 name: triazolyl group def: "A group derived from triazole by removal of a hydrogen atom." [] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] synonym: "triazole group" RELATED [ChEBI:] is_a: CHEBI:51745 ! heterocyclopentadienyl group [Term] id: CHEBI:51654 name: 1,2,3-triazolyl group synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51653 ! triazolyl group relationship: is_substituent_group_from CHEBI:35562 ! 1,2,3-triazole [Term] id: CHEBI:51655 name: 1,2,4-triazolyl group synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51653 ! triazolyl group relationship: is_substituent_group_from CHEBI:35560 ! 1,2,4-triazole [Term] id: CHEBI:51656 name: 1,2,4-triazol-4-yl group synonym: "4H-1,2,4-triazol-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51655 ! 1,2,4-triazolyl group [Term] id: CHEBI:51657 name: 5-carboxytetramethylrhodamine def: "A tetramethylrhodamine compound having a carboxy substituent at the 5-position" [] synonym: "2-[3,6-bis(dimethylamino)xanthenium-9-yl]-5-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-TAMRA" RELATED [ChEBI:] synonym: "C25H22N2O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YMZMTOFQCVHHFB-LBOYIXSDCT" RELATED InChIKey [ChEBI:] xref: Beilstein:8290428 "Beilstein Registry Number" is_a: CHEBI:38835 ! xanthenes relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51658 name: 1,2,4-triazol-3-yl group synonym: "1H-1,2,4-triazol-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51655 ! 1,2,4-triazolyl group [Term] id: CHEBI:51659 name: dihydrofuran def: "Compounds containing a mono-unsaturated furan ring skeleton." [] synonym: "dihydrofurans" RELATED [ChEBI:] is_a: CHEBI:24129 ! furans [Term] id: CHEBI:51660 name: 6,8-difluoro-7-hydroxy-4-methylcoumarin alt_id: CHEBI:273320 def: "A hydroxycoumarin that has formula C10H6F2O3." [] synonym: "6,8-difluoro-7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6F2O3" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)Oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "DiFMU" RELATED [ChEBI:] synonym: "InChI=1/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LLENVBUPWUQAGL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:8060835 "Beilstein Registry Number" is_a: CHEBI:37912 ! hydroxycoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51661 name: 1,2,4-triazol-5-yl group synonym: "1H-1,2,4-triazol-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51655 ! 1,2,4-triazolyl group [Term] id: CHEBI:51662 name: 2,3-dihydrofuran def: "A dihydrofuran that has formula C4H6O." [] synonym: "2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydrofuran" RELATED [ChemIDplus:] synonym: "C1CC=CO1" RELATED SMILES [ChEBI:] synonym: "C4H6O" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JKTCBAGSMQIFNL-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:103168 "Beilstein Registry Number" xref: ChemIDplus:1191-99-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1191-99-7 "CAS Registry Number" is_a: CHEBI:51659 ! dihydrofuran [Term] id: CHEBI:51663 name: 1,2,4-triazol-1-yl group synonym: "1H-1,2,4-triazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51655 ! 1,2,4-triazolyl group [Term] id: CHEBI:51664 name: 1,2,3-triazol-4-yl group synonym: "1H-1,2,3-triazol-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51654 ! 1,2,3-triazolyl group [Term] id: CHEBI:51665 name: 1,2,3-triazol-1-yl group synonym: "1H-1,2,3-triazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51654 ! 1,2,3-triazolyl group [Term] id: CHEBI:51666 name: 7-methoxycoumarin-4-acetic acid alt_id: CHEBI:110724 def: "A monocarboxylic acid that has formula C12H10O5." [] synonym: "(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid" RELATED [ChEBI:] synonym: "C12H10O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2C(CC(O)=O)=CC(=O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEKAXIFHLIITGV-NDKGDYFDCT" RELATED InChIKey [ChEBI:] xref: Beilstein:221128 "Beilstein Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:28794 ! coumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51667 name: 1,2,3-triazol-2-yl group synonym: "2H-1,2,3-triazol-2-yl group" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51654 ! 1,2,3-triazolyl group [Term] id: CHEBI:51668 name: 1,2,3-triazol-5-yl group synonym: "1H-1,2,3-triazol-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:51654 ! 1,2,3-triazolyl group [Term] id: CHEBI:51669 name: pyrenyl group synonym: "C16H9" RELATED FORMULA [ChEBI:] synonym: "pyrene group" RELATED [ChEBI:] synonym: "pyrenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pyryl group" RELATED [ChEBI:] is_a: CHEBI:33338 ! aryl group [Term] id: CHEBI:51670 name: pyren-1-yl group synonym: "C16H9" RELATED FORMULA [ChEBI:] synonym: "pyren-1-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51669 ! pyrenyl group [Term] id: CHEBI:51671 name: pyren-2-yl group synonym: "C16H9" RELATED FORMULA [ChEBI:] synonym: "pyren-2-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51669 ! pyrenyl group [Term] id: CHEBI:51672 name: pyren-4-yl group synonym: "C16H9" RELATED FORMULA [ChEBI:] synonym: "pyren-4-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51669 ! pyrenyl group [Term] id: CHEBI:51673 name: 8-benzyloxy-5,7-diphenylquinoline def: "A quinoline that has formula C28H21NO." [] synonym: "8-(benzyloxy)-5,7-diphenylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C(Oc1c(cc(-c2ccccc2)c3cccnc13)-c4ccccc4)c5ccccc5" RELATED SMILES [ChEBI:] synonym: "C28H21NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFCRECCLKGFGJ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:11044610 "Beilstein Registry Number" is_a: CHEBI:26513 ! quinolines relationship: has_role CHEBI:51217 ! fluorochrome relationship: is_conjugate_base_of CHEBI:51674 ! 8-benzyloxy-5,7-diphenylquinoline(1+) [Term] id: CHEBI:51674 name: 8-benzyloxy-5,7-diphenylquinoline(1+) def: "An organic cation that has formula C28H22NO." [] synonym: "8-(benzyloxy)-5,7-diphenylquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Benzyloxy-5,7-diphenylquinoline protonated" RELATED [ChEBI:] synonym: "C(Oc1c(cc(-c2ccccc2)c3ccc[nH+]c13)-c4ccccc4)c5ccccc5" RELATED SMILES [ChEBI:] synonym: "C28H22NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2/p+1/fC28H22NO/h29H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBFCRECCLKGFGJ-HOFGGTFSCD" RELATED InChIKey [ChEBI:] xref: Beilstein:11044600 "Beilstein Registry Number" is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:51673 ! 8-benzyloxy-5,7-diphenylquinoline [Term] id: CHEBI:51675 name: 9,10-bis(phenylethynyl)anthracene def: "An anthracene that has formula C30H18." [] synonym: "9,10-bis(phenylethynyl)anthracene" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthracene, 9,10-bis(2-phenylethynyl)-" RELATED [ChemIDplus:] synonym: "Bis(PhCC)-Anthracene" RELATED [ChEBI:] synonym: "c1ccc(cc1)C#Cc2c3ccccc3c(C#Cc4ccccc4)c5ccccc25" RELATED SMILES [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHBOFZNNPZNWGB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1891432 "Beilstein Registry Number" xref: ChemIDplus:10075-85-1 "CAS Registry Number" is_a: CHEBI:46955 ! anthracenes relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51676 name: 9,10-diphenylanthracene synonym: "c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H18/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCNCGHJSNVOIKE-UHFFFAOYAL" RELATED InChIKey [ChEBI:] is_a: CHEBI:46955 ! anthracenes relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51677 name: 5-methyl-2,3-dihydrofuran def: "A dihydrofuran that has formula C5H8O." [] synonym: "2,3-Dihydro-5-methylfuran" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyl-4,5-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "4,5-Dihydro-2-methylfuran" RELATED [NIST Chemistry WebBook:] synonym: "4,5-Dihydrosylvan" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O" RELATED FORMULA [ChemIDplus:] synonym: "CC1=CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BGCWDXXJMUHZHE-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:103487 "Beilstein Registry Number" xref: ChemIDplus:1487-15-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1487-15-6 "CAS Registry Number" is_a: CHEBI:51659 ! dihydrofuran [Term] id: CHEBI:51678 name: 4-methyl-2,3-dihydrofuran def: "A dihydrofuran that has formula C5H8O." [] synonym: "2,3-dihydro-4-methylfuran" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-4,5-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "4-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O" RELATED FORMULA [ChEBI:] synonym: "CC1=COCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FWGYRFWKBWPRJD-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1304621 "Beilstein Registry Number" xref: ChemIDplus:34314-83-5 "CAS Registry Number" xref: NIST Chemistry WebBook:34314-83-5 "CAS Registry Number" is_a: CHEBI:51659 ! dihydrofuran [Term] id: CHEBI:51679 name: 3-methyl-2,3-dihydrofuran def: "A dihydrofuran that has formula C5H8O." [] synonym: "2,3-dihydro-3-methylfuran" RELATED [ChEBI:] synonym: "3-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O" RELATED FORMULA [ChemIDplus:] synonym: "CC1COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GLXIOXNPORODGG-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:104580 "Beilstein Registry Number" xref: ChemIDplus:1708-27-6 "CAS Registry Number" is_a: CHEBI:51659 ! dihydrofuran [Term] id: CHEBI:51680 name: (S)-3-methyl-2,3-dihydrofuran def: "A 3-methyl-2,3-dihydrofuran that has formula C4H8O." [] synonym: "(3S)-3-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydro-3-methylfuran" RELATED [ChEBI:] synonym: "C4H8O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3/t5-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GLXIOXNPORODGG-YFKPBYRVBY" RELATED InChIKey [ChEBI:] xref: Beilstein:1304880 "Beilstein Registry Number" is_a: CHEBI:51679 ! 3-methyl-2,3-dihydrofuran [Term] id: CHEBI:51681 name: dimethoxybenzene def: "Compounds containing a benzene skeleton substituted with two methoxy groups." [] synonym: "dimethoxybenzenes" RELATED [ChEBI:] is_a: CHEBI:51683 ! methoxybenzene [Term] id: CHEBI:51683 name: methoxybenzene def: "Compounds containing a benzene skeleton substituted with one or more methoxy groups." [] synonym: "methoxybenzenes" RELATED [ChEBI:] is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:51684 name: (-)-haematoxylin def: "A haematoxylin that has formula C16H14O6." [] synonym: "(6aR,11bS)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12c3cc(O)c(O)cc3C[C@]1(O)COc4c(O)c(O)ccc24" RELATED SMILES [ChEBI:] synonym: "C16H14O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZUVPPKBWHMQCE-CJNGLKHVBR" RELATED InChIKey [ChEBI:] xref: Beilstein:7383764 "Beilstein Registry Number" is_a: CHEBI:51686 ! haematoxylin relationship: is_enantiomer_of CHEBI:5601 ! (+)-haematoxylin [Term] id: CHEBI:51685 name: diborane def: "Boranes containing only two B atoms, linked either directly by a B-B bond or via hydrogen bridging atoms." [] synonym: "diboranes" RELATED [ChEBI:] is_a: CHEBI:33589 ! boranes [Term] id: CHEBI:51686 name: haematoxylin def: "An organic heterotetracyclic compound that has formula C16H14O6." [] synonym: "7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:] synonym: "7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O6" RELATED FORMULA [ChEBI:] synonym: "Haematoxylin" EXACT [ChEBI:] synonym: "hematoxilina" RELATED [ChEBI:] synonym: "hematoxylin" RELATED [ChemIDplus:] synonym: "hematoxyline" RELATED [ChEBI:] synonym: "InChI=1/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZUVPPKBWHMQCE-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O" RELATED SMILES [ChEBI:] xref: Beilstein:91399 "Beilstein Registry Number" xref: ChemIDplus:517-28-2 "CAS Registry Number" is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:51687 name: chrysene alt_id: CHEBI:237126 alt_id: CHEBI:33087 alt_id: CHEBI:34639 def: "An ortho-fused polycyclic arene that has formula C18H12." [] synonym: "1,2,5,6-dibenzonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Benzophenanthrene" RELATED [KEGG COMPOUND:] synonym: "Benz[a]phenanthrene" RELATED [KEGG COMPOUND:] synonym: "benzo[a]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "C18H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)ccc3c4ccccc4ccc23" RELATED SMILES [ChEBI:] synonym: "Chrysen" RELATED [ChEBI:] synonym: "Chrysene" EXACT [KEGG COMPOUND:] synonym: "chrysene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDECIBYCCFPHNR-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:1909297 "Beilstein Registry Number" xref: ChemIDplus:218-01-9 "CAS Registry Number" xref: Gmelin:262600 "Gmelin Registry Number" xref: KEGG COMPOUND:218-01-9 "CAS Registry Number" xref: KEGG COMPOUND:C14222 "KEGG COMPOUND" xref: NIST Chemistry WebBook:218-01-9 "CAS Registry Number" is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:51688 name: enal def: "An alpha,beta-unsaturated aldehyde of general formula R(1)R(2)C=CR(3)-CH=O in which the aldehydic C=O function is conjugated to a C=C double bond at the alpha,beta position." [] synonym: "[H]C(=O)\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:] synonym: "enals" RELATED [ChEBI:] is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:51718 ! alpha,beta-unsaturated aldehyde [Term] id: CHEBI:51689 name: enone def: "An alpha,beta-unsaturated ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) in which the aldehydic C=O function is conjugated to a C=C double bond at the alpha,beta position." [] synonym: "[*]\\C([*])=C(\\[*])C([*])=O" RELATED SMILES [ChEBI:] synonym: "enones" RELATED [ChEBI:] is_a: CHEBI:51721 ! alpha,beta-unsaturated ketone [Term] id: CHEBI:51690 name: enaminone def: "A compound containing a conjugated system of an amine, an alkene and a ketone." [] synonym: "enaminones" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone is_a: CHEBI:32952 ! amine [Term] id: CHEBI:51691 name: apalcillin def: "A penicillin that has formula C25H23N5O6S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c3cnc4cccnc4c3O)c5ccccc5)C(O)=O" RELATED SMILES [ChEBI:] synonym: "apalcilina" RELATED [ChemIDplus:] synonym: "apalcillin" RELATED INN [ChEBI:] synonym: "apalcilline" RELATED INN [ChemIDplus:] synonym: "apalcillinum" RELATED INN [ChemIDplus:] synonym: "C25H23N5O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1/f/h28-29,31,35H" RELATED InChI [ChEBI:] synonym: "InChIKey=XMQVYNAURODYCQ-HZPXGGNCDY" RELATED InChIKey [ChEBI:] xref: Beilstein:6494943 "Beilstein Registry Number" xref: ChemIDplus:6030446 "Beilstein Registry Number" xref: ChemIDplus:63469-19-2 "CAS Registry Number" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51699 ! apalcillin(1-) [Term] id: CHEBI:51692 name: 4-aminopent-3-en-2-one def: "An enaminone that has formula C5H9NO." [] synonym: "4-amino-3-penten-2-one" RELATED [ChemIDplus:] synonym: "4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "CC(N)=CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OSLAYKKXCYSJSF-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1209344 "Beilstein Registry Number" xref: ChemIDplus:1118-66-7 "CAS Registry Number" is_a: CHEBI:51690 ! enaminone [Term] id: CHEBI:51693 name: (Z)-4-aminopent-3-en-2-one def: "A 4-aminopent-3-en-2-one that has formula C5H9NO." [] synonym: "(3Z)-4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "C\\C(N)=C\\C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3-" RELATED InChI [ChEBI:] synonym: "InChIKey=OSLAYKKXCYSJSF-ARJAWSKDBB" RELATED InChIKey [ChEBI:] xref: Beilstein:1699705 "Beilstein Registry Number" is_a: CHEBI:51692 ! 4-aminopent-3-en-2-one [Term] id: CHEBI:51695 name: (E)-4-aminopent-3-en-2-one def: "A 4-aminopent-3-en-2-one that has formula C5H9NO." [] synonym: "(3E)-4-aminopent-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] synonym: "C\\C(N)=C/C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=OSLAYKKXCYSJSF-ONEGZZNKBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2322290 "Beilstein Registry Number" is_a: CHEBI:51692 ! 4-aminopent-3-en-2-one [Term] id: CHEBI:51696 name: N-(2-benzoyl-1-methylvinyl)acetamide def: "An enaminone that has formula C12H13NO2." [] synonym: "C12H13NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)NC(C)=CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=LIXULBRIODGJKN-NDKGDYFDCA" RELATED InChIKey [ChEBI:] synonym: "N-(4-oxo-4-phenylbut-2-en-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2095732 "Beilstein Registry Number" xref: ChemIDplus:1137-97-9 "CAS Registry Number" is_a: CHEBI:51690 ! enaminone [Term] id: CHEBI:51697 name: apalcillin sodium def: "An organic sodium salt that has formula C25H22N5O6S.Na." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c3cnc4cccnc4c3O)c5ccccc5)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "apalcillin sodium" RELATED INN [ChemIDplus:] synonym: "apalcillin sodium salt" RELATED [ChemIDplus:] synonym: "C25H22N5NaO6S" RELATED FORMULA [ChEBI:] synonym: "C25H22N5O6S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C25H23N5O6S.Na/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1/fC25H22N5O6S.Na/h28-29,31H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=DIGBQDMXLUJMHN-PAQPMEKEDS" RELATED InChIKey [ChEBI:] synonym: "Lumota" RELATED BRAND_NAME [ChemIDplus:] synonym: "PC 904" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:58795-03-2 "CAS Registry Number" xref: KEGG DRUG:D02415 "KEGG DRUG" xref: Patent:US4005075 "Patent" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51699 ! apalcillin(1-) [Term] id: CHEBI:51698 name: N-[(Z)-2-benzoyl-1-methylvinyl]acetamide def: "A N-(2-benzoyl-1-methylvinyl)acetamide that has formula C12H13NO2." [] synonym: "C12H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N\\C(C)=C/C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)/b9-8-/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=LIXULBRIODGJKN-BXRLLMIADB" RELATED InChIKey [ChEBI:] synonym: "N-[(2Z)-4-oxo-4-phenylbut-2-en-2-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2720347 "Beilstein Registry Number" is_a: CHEBI:51696 ! N-(2-benzoyl-1-methylvinyl)acetamide [Term] id: CHEBI:51699 name: apalcillin(1-) def: "A penicillinate anion that has formula C25H22N5O6S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c3cnc4cccnc4c3O)c5ccccc5)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C25H22N5O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/p-1/t15-,17-,19+,23-/m1/s1/fC25H22N5O6S/h28-29,31H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMQVYNAURODYCQ-RGBDMXHVDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:51691 ! apalcillin [Term] id: CHEBI:51700 name: apalcillin potassium def: "An organic potassium salt that has formula C25H22KN5O6S." [] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c3cnc4cccnc4c3O)c5ccccc5)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C25H22KN5O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H23N5O6S.K/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1/fC25H22N5O6S.K/h28-29,31H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=DJGARAMCIQLSIP-NDMNDWDYDC" RELATED InChIKey [ChEBI:] synonym: "potassium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Patent:US3864329 "Patent" xref: Patent:ZA7205865 "Patent" is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:51699 ! apalcillin(1-) [Term] id: CHEBI:51701 name: meso-octamethylporphyrinogen def: "A porphyrinogen that has formula C28H36N4." [] synonym: "5,5,10,10,15,15,20,20-octamethyl-5,10,15,20,22,24-hexahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N4" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c3ccc([nH]3)C(C)(C)c4ccc([nH]4)C(C)(C)c5ccc1[nH]5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XZCHDFOYWDLFEY-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "meso-octamethylcalix[4]pyrrole" RELATED [ChEBI:] xref: Beilstein:365398 "Beilstein Registry Number" xref: Gmelin:2142403 "Gmelin Registry Number" is_a: CHEBI:36321 ! porphyrinogens [Term] id: CHEBI:51702 name: enoate ester def: "An alpha,beta-unsaturated carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position." [] synonym: "[*]\\C([*])=C(\\[*])C(=O)O[*]" RELATED SMILES [ChEBI:] synonym: "enoate" RELATED [ChEBI:] synonym: "enoate esters" RELATED [ChEBI:] synonym: "enoates" RELATED [ChEBI:] is_a: CHEBI:51737 ! alpha,beta-unsaturated carboxylic ester [Term] id: CHEBI:51703 name: glyoxylate group synonym: "C2O3R" RELATED FORMULA [ChEBI:] synonym: "carboxylatocarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylatocarbonyl group" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: has_functional_parent CHEBI:36655 ! glyoxylate [Term] id: CHEBI:51704 name: glyoxylates def: "Compounds containing a carboxylatocarbonyl (glyoxylate) group." [] synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_part CHEBI:51703 ! glyoxylate group [Term] id: CHEBI:51705 name: octacarboxylic acid def: "An oxoacid containing eight carboxy groups." [] synonym: "octacarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:51706 name: dodecaboride(2-) synonym: "[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]%15%18%19[B]%10%12([B-]9%11%17%18)[B-]%13%14%16%19" RELATED SMILES [ChEBI:] synonym: "InChI=1/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YLCRMYZWTMTCKR-UHFFFAOYAN" RELATED InChIKey [ChEBI:] is_a: CHEBI:33609 ! elemental boron is_a: CHEBI:33735 ! polyboron cluster [Term] id: CHEBI:51707 name: diboron def: "A diatomic boron that has formula B2." [] synonym: "B#B" RELATED SMILES [ChEBI:] synonym: "B2" RELATED [IUPAC:] synonym: "B2" RELATED FORMULA [ChEBI:] synonym: "boron" RELATED [NIST Chemistry WebBook:] synonym: "diboryne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B2/c1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOCHARZZJNPSEU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Gmelin:276 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14452-61-0 "CAS Registry Number" is_a: CHEBI:51708 ! diatomic boron [Term] id: CHEBI:51708 name: diatomic boron is_a: CHEBI:33609 ! elemental boron [Term] id: CHEBI:51709 name: diboron(4+) def: "A diatomic boron that has formula B2." [] synonym: "[B++][B++]" RELATED SMILES [ChEBI:] synonym: "[B2](4+)" RELATED [ChEBI:] synonym: "B2" RELATED FORMULA [ChEBI:] synonym: "B2(4+)" RELATED [IUPAC:] synonym: "diboron(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B2/c1-2/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=JKLOYUWGBHSXTM-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:51708 ! diatomic boron [Term] id: CHEBI:51710 name: cycloalkadienyl group is_a: CHEBI:33247 ! organic group is_a: CHEBI:33248 ! hydrocarbyl group [Term] id: CHEBI:51711 name: eta(1)-cycloalkadienyl group is_a: CHEBI:51710 ! cycloalkadienyl group [Term] id: CHEBI:51712 name: organic pentavalent group is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:51713 name: cyclohexadienyl group is_a: CHEBI:51710 ! cycloalkadienyl group [Term] id: CHEBI:51714 name: cyclohexa-1,3-dienyl group synonym: "C6H7" RELATED FORMULA [ChEBI:] synonym: "cyclohexa-2,4-dienyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51713 ! cyclohexadienyl group [Term] id: CHEBI:51715 name: cyclohexa-1,4-dienyl group is_a: CHEBI:51713 ! cyclohexadienyl group [Term] id: CHEBI:51716 name: eta(5)-cyclohexa-2,4-dien-1-yl group synonym: "C6H7" RELATED FORMULA [ChEBI:] synonym: "eta(5)-cyclohexa-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-cyclohexadienyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51714 ! cyclohexa-1,3-dienyl group [Term] id: CHEBI:51717 name: pentamethylcyclopentadienyl group synonym: "1,2,3,4,5-pentamethylcyclopenta-2,4-dienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15" RELATED FORMULA [ChEBI:] is_a: CHEBI:51710 ! cycloalkadienyl group [Term] id: CHEBI:51718 name: alpha,beta-unsaturated aldehyde def: "An aldehyde of general formula R(1)R(2)C=CR(3)-CH=O or RC#C-CH=O in which the aldehydic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] synonym: "alpha,beta-unsaturated aldehydes" RELATED [ChEBI:] is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:51719 name: pentamethyl-eta(5)-cyclopentadienyl group is_a: CHEBI:51717 ! pentamethylcyclopentadienyl group [Term] id: CHEBI:51720 name: ynal def: "An alpha,beta-unsaturated aldehyde of general formula RC#C-CH=O in which the aldehydic C=O function is conjugated to a C#C triple bond at the alpha,beta position." [] synonym: "[H]C(=O)C#C[*]" RELATED SMILES [ChEBI:] synonym: "ynals" RELATED [ChEBI:] is_a: CHEBI:51718 ! alpha,beta-unsaturated aldehyde [Term] id: CHEBI:51721 name: alpha,beta-unsaturated ketone def: "A ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) or R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the aldehydic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] synonym: "alpha,beta-unsaturated ketones" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:51722 name: pentamethyl-eta(1)-cyclopentadienyl group is_a: CHEBI:51711 ! eta(1)-cycloalkadienyl group is_a: CHEBI:51717 ! pentamethylcyclopentadienyl group [Term] id: CHEBI:51723 name: ynone def: "An alpha,beta-unsaturated ketone of general formula R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the aldehydic C=O function is conjugated to a C#C triple bond at the alpha,beta position." [] synonym: "[*]C#CC([*])=O" RELATED SMILES [ChEBI:] synonym: "ynones" RELATED [ChEBI:] is_a: CHEBI:51721 ! alpha,beta-unsaturated ketone [Term] id: CHEBI:51724 name: eta(1)-cyclohexa-2,4-dien-1-yl group synonym: "C6H7" RELATED FORMULA [ChEBI:] synonym: "eta(1)-cyclohexa-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51711 ! eta(1)-cycloalkadienyl group is_a: CHEBI:51714 ! cyclohexa-1,3-dienyl group [Term] id: CHEBI:517248 name: bufalin def: "A bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions." [] synonym: "(3beta,5beta)-3,14-dihydroxybufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,14-Dihydroxy-bufa-20,22-dienolide" RELATED [ChemIDplus:] synonym: "3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide" RELATED [ChemIDplus:] synonym: "3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide" RELATED [LIPID MAPS:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C24H34O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEEBRPGZBVVINN-BMPKRDENBO" RELATED InChIKey [ChEBI:] xref: Beilstein:96550 "Beilstein Registry Number" xref: ChEBI:LMST01130001 "LIPID MAPS instance" xref: ChemIDplus:465-21-4 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: KEGG COMPOUND:465-21-4 "CAS Registry Number" xref: KEGG COMPOUND:C16922 "KEGG COMPOUND" is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid relationship: has_functional_parent CHEBI:22934 ! bufanolide relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:38147 ! cardiotonic drug [Term] id: CHEBI:51725 name: eta(1)-cyclohexa-2,5-dien-1-yl group synonym: "C6H7" RELATED FORMULA [ChEBI:] synonym: "eta(1)-cyclohexa-2,5-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51711 ! eta(1)-cycloalkadienyl group is_a: CHEBI:51715 ! cyclohexa-1,4-dienyl group [Term] id: CHEBI:51726 name: cycloalkatrienyl group synonym: "cycloalkatrienyl groups" RELATED [ChEBI:] is_a: CHEBI:33248 ! hydrocarbyl group [Term] id: CHEBI:51727 name: cycloheptatrienyl group synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "cycloheptatrienyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51726 ! cycloalkatrienyl group [Term] id: CHEBI:51728 name: cyclohepta-2,4,6-trienyl group synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "cyclohepta-1,3,5-trienyl" RELATED [ChEBI:] synonym: "cyclohepta-2,4,6-trienyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51727 ! cycloheptatrienyl group relationship: is_substituent_group_from CHEBI:37519 ! cyclohepta-1,3,5-triene [Term] id: CHEBI:51729 name: eta(1)-cyclohepta-2,4,6-trienyl group synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(1)-cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51728 ! cyclohepta-2,4,6-trienyl group [Term] id: CHEBI:51730 name: eta(7)-cyclohepta-2,4,6-trienyl group synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "eta(7)-cyclohepta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(7)-cycloheptatrienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(7)-tropyl" RELATED [IUPAC:] is_a: CHEBI:51728 ! cyclohepta-2,4,6-trienyl group [Term] id: CHEBI:51731 name: 4-phenylbut-3-yn-2-one def: "A ynone that has formula C10H8O." [] synonym: "1-Phenyl-1-butyn-3-one" RELATED [NIST Chemistry WebBook:] synonym: "4-phenylbut-3-yn-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UPEUQDJSUFHFQP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:878583 "Beilstein Registry Number" xref: ChemIDplus:1817-57-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1817-57-8 "CAS Registry Number" is_a: CHEBI:51723 ! ynone [Term] id: CHEBI:51732 name: cycloheptatriene is_a: CHEBI:36402 ! cycloalkatriene [Term] id: CHEBI:51733 name: cyclooctatriene synonym: "C8H10" RELATED FORMULA [ChEBI:] synonym: "cyclooctatriene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36402 ! cycloalkatriene [Term] id: CHEBI:51734 name: cyclooctatrienyl group is_a: CHEBI:51726 ! cycloalkatrienyl group [Term] id: CHEBI:51735 name: cycloocta-2,4,6-trienyl group synonym: "C8H9" RELATED FORMULA [ChEBI:] synonym: "cycloocta-1,3,5-trienyl" RELATED [ChEBI:] synonym: "cycloocta-2,4,6-trienyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51734 ! cyclooctatrienyl group relationship: is_substituent_group_from CHEBI:37891 ! cycloocta-1,3,5-triene [Term] id: CHEBI:51736 name: eta(7)-cycloocta-2,4,6-trienyl group synonym: "C8H9" RELATED FORMULA [ChEBI:] synonym: "eta(7)-cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(7)-cyclooctatrienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(7)-homotropyl" RELATED [IUPAC:] is_a: CHEBI:51735 ! cycloocta-2,4,6-trienyl group [Term] id: CHEBI:51737 name: alpha,beta-unsaturated carboxylic ester def: "A carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) or R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] synonym: "alpha,beta-unsaturated carboxylic esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:51739 name: acridine orange def: "Fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively." [] synonym: "3,6-Bis(dimethylamino)acridine hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C17H19N3.ClH" RELATED FORMULA [ChemIDplus:] synonym: "C17H20ClN3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H19N3.ClH/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14;/h5-11H,1-4H3;1H/fC17H19N3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSTHNGLPHBTRMB-AWFXTYRHCR" RELATED InChIKey [ChEBI:] synonym: "N,N,N',N'-tetramethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N3,N3,N6,N6-tetramethyl-3,6-Acridinediamine hydrochloride(1:1)" RELATED [ChEBI:] synonym: "Rhoduline Orange" RELATED [ChemIDplus:] xref: Beilstein:3575587 "Beilstein Registry Number" xref: ChemIDplus:65-61-2 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:51803 ! aminoacridine relationship: has_part CHEBI:52788 ! acridine orange cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51740 name: ethyl propiolate alt_id: CHEBI:181399 def: "A ynoate ester that has formula C5H6O2." [] synonym: "(Ethoxycarbonyl)acetylene" RELATED [NIST Chemistry WebBook:] synonym: "2-Propynoic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "C5H6O2" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "Ethyl acetylenecarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "ethyl prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl propynoate" RELATED [ChEBI:] synonym: "InChI=1/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FMVJYQGSRWVMQV-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Propiolic acid ethyl ester" RELATED [NIST Chemistry WebBook:] xref: Beilstein:878250 "Beilstein Registry Number" xref: ChemIDplus:623-47-2 "CAS Registry Number" xref: NIST Chemistry WebBook:623-47-2 "CAS Registry Number" is_a: CHEBI:51743 ! ynoate ester [Term] id: CHEBI:51741 name: eta(1)-cycloocta-2,4,6-trienyl group synonym: "C8H9" RELATED FORMULA [ChEBI:] synonym: "cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(1)-cycloocta-2,4,6-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51735 ! cycloocta-2,4,6-trienyl group [Term] id: CHEBI:51742 name: acridine yellow def: "An aminoacridine that has formula C15H16ClN3." [] synonym: "2,7-Dimethyl-3,6-acridinediamine monohydrochloride" RELATED [ChemIDplus:] synonym: "2,7-dimethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Diamino-2,7-dimethylacridine hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N" RELATED SMILES [ChEBI:] synonym: "C15H15N3.ClH" RELATED FORMULA [ChemIDplus:] synonym: "C15H16ClN3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H15N3.ClH/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16;/h3-7H,16-17H2,1-2H3;1H/fC15H15N3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGLGAKMTYHWWKW-AIHKSSKACI" RELATED InChIKey [ChEBI:] xref: Beilstein:3734552 "Beilstein Registry Number" xref: ChemIDplus:135-49-9 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:51803 ! aminoacridine relationship: has_part CHEBI:52789 ! acridine yellow cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51743 name: ynoate ester def: "An alpha,beta-unsaturated carboxylic ester of general formula R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to a C#C triple bond at the alpha,beta position." [] synonym: "[*]C#CC(=O)O[*]" RELATED SMILES [ChEBI:] synonym: "ynoate" RELATED [ChEBI:] synonym: "ynoate esters" RELATED [ChEBI:] synonym: "ynoates" RELATED [ChEBI:] is_a: CHEBI:51737 ! alpha,beta-unsaturated carboxylic ester [Term] id: CHEBI:51744 name: Alexa Fluor 350 def: "A chromenone that has formula C16H14N2O9S." [] synonym: "7-amino-3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}-4-methyl-2-oxo-2H-chromene-6-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 350 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C16H14N2O9S" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C(=O)ON2C(=O)CCC2=O)C(=O)Oc3cc(N)c(cc13)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12N2O9S/c1-6-7-4-10(27(22,23)24)8(16)5-9(7)25-14(20)13(6)15(21)26-17-11(18)2-3-12(17)19/h4-5H,2-3,16H2,1H3,(H,22,23,24)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=QQKRJGROIYVHSB-QWOVJGMICH" RELATED InChIKey [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38445 ! chromenone relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51745 name: heterocyclopentadienyl group is_a: CHEBI:33470 ! heteroaryl group [Term] id: CHEBI:51746 name: Alexa Fluor 405 def: "A fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate." [] synonym: "Alexa Fluor 405 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C28H21N2O15S3.3C6H16N" RELATED FORMULA [ChEBI:] synonym: "C46H69N5O15S3" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H24N2O15S3.3C6H15N/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18;3*1-4-7(5-2)6-3/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3/fC28H21N2O15S3.3C6H16N/h;3*7H/q-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLDSMZIBHYTPPR-WZGJSXEHCL" RELATED InChIKey [ChEBI:] synonym: "tris(N,N-diethylethanaminium) 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:46850 ! organoammonium salt relationship: has_parent_hydride CHEBI:39106 ! pyrene relationship: has_part CHEBI:45791 ! triethylammonium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51747 name: eta(5)-heterocyclopentadienyl group synonym: "eta(5)-heterocyclopentadienyl ligand" RELATED [ChEBI:] is_a: CHEBI:51745 ! heterocyclopentadienyl group [Term] id: CHEBI:51748 name: eta(5)-pyrrolyl group synonym: "C4H4N" RELATED FORMULA [ChEBI:] synonym: "eta(5)-1H-pyrrolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-azacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51647 ! pyrrolyl group is_a: CHEBI:51747 ! eta(5)-heterocyclopentadienyl group [Term] id: CHEBI:51749 name: methyl non-2-ynoate def: "A ynoate ester that has formula C10H16O2." [] synonym: "1-Octynecarboxylic acid, methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "2-Nonynoic acid methyl ester" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC#CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NTLJTUMJJWVCTL-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Methyl 2-nonynoate" RELATED [ChemIDplus:] synonym: "methyl non-2-ynoate" EXACT [ChemIDplus:] synonym: "Methyl octyne carbonate" RELATED [ChemIDplus:] synonym: "Methyloctyne carboxylate" RELATED [ChemIDplus:] xref: Beilstein:1759870 "Beilstein Registry Number" xref: ChemIDplus:111-80-8 "CAS Registry Number" xref: NIST Chemistry WebBook:111-80-8 "CAS Registry Number" is_a: CHEBI:51743 ! ynoate ester [Term] id: CHEBI:51750 name: alpha,beta-unsaturated monocarboxylic acid amide def: "A monocarboxylic amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) or R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] synonym: "alpha,beta-unsaturated amide" RELATED [ChEBI:] synonym: "alpha,beta-unsaturated carboxamide" RELATED [ChEBI:] synonym: "alpha,beta-unsaturated monocarboxylic acid amides" RELATED [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:51751 name: enamide def: "An alpha,beta-unsaturated monocarboxylic acid amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) in which the amide C=O function is conjugated to a C=C double bond at the alpha,beta position." [] synonym: "[*]\\C([*])=C(\\[*])C(=O)N([*])[*]" RELATED SMILES [ChEBI:] synonym: "enamides" RELATED [ChEBI:] is_a: CHEBI:51750 ! alpha,beta-unsaturated monocarboxylic acid amide [Term] id: CHEBI:51752 name: ynamide def: "An alpha,beta-unsaturated monocarboxylic acid amide of general formula R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to a C#C triple bond at the alpha,beta position." [] synonym: "[*]C#CC(=O)N([*])[*]" RELATED SMILES [ChEBI:] synonym: "C3NO" RELATED FORMULA [ChEBI:] synonym: "ynamides" RELATED [ChEBI:] is_a: CHEBI:51750 ! alpha,beta-unsaturated monocarboxylic acid amide [Term] id: CHEBI:51753 name: Alexa Fluor 480 def: "A fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate." [] synonym: "[Li+].[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C21H11Li3N2O11S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N2O11S2.3Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;;/q;3*+1/p-3/fC21H11N2O11S2.3Li/q-3;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=GGTRJJRCUQAQLU-IGUNVNFYCJ" RELATED InChIKey [ChEBI:] synonym: "trilithium 2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35478 ! lithium salt is_a: CHEBI:38835 ! xanthenes relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_part CHEBI:52790 ! Alexa Fluor 480(3-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51754 name: eta(5)-phospholyl group synonym: "C4H4P" RELATED FORMULA [ChEBI:] synonym: "eta(5)-1H-phosphacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-1H-phospholyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51747 ! eta(5)-heterocyclopentadienyl group [Term] id: CHEBI:51755 name: eta(5)-arsolyl group synonym: "C4H4As" RELATED FORMULA [ChEBI:] synonym: "eta(5)-1H-arsacyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-1H-arsolyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51747 ! eta(5)-heterocyclopentadienyl group [Term] id: CHEBI:51756 name: Alexa Fluor 532 def: "An organosulfonic acid that has formula C34H33N3O11S2." [] synonym: "5-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,3,3,7,7,8-hexamethyl-2,3,7,8-tetrahydro-1H-pyrano[3,2-f:5,6-f']diindole-10,12-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].CC1Nc2c(cc3c(OC4=C(C5=NC(C)C(C)(C)C5=CC4=C3c6ccc(cc6)C(=O)ON7C(=O)CCC7=O)S([O-])(=O)=O)c2S([O-])(=O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "Alexa Fluor 532 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C34H33N3O11S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H33N3O11S2/c1-15-33(3,4)21-13-19-25(17-7-9-18(10-8-17)32(40)48-37-23(38)11-12-24(37)39)20-14-22-27(36-16(2)34(22,5)6)31(50(44,45)46)29(20)47-28(19)30(26(21)35-15)49(41,42)43/h7-10,13-16,35H,11-12H2,1-6H3,(H,41,42,43)(H,44,45,46)/fC34H31N3O11S2.2H/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHVNXSBKJGAXKU-BBRIFRTPCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51757 name: 1-methyl-eta(5)-borole group synonym: "1-methyl-eta(5)-1H-borole" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6B" RELATED FORMULA [ChEBI:] is_a: CHEBI:51747 ! eta(5)-heterocyclopentadienyl group [Term] id: CHEBI:51758 name: azidocillin def: "A penicillin that has formula C16H17N5O4S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "azidocilina" RELATED INN [ChemIDplus:] synonym: "azidocillin" EXACT [ChemIDplus:] synonym: "azidocilline" RELATED INN [ChemIDplus:] synonym: "azidocillinum" RELATED [ChemIDplus:] synonym: "C16H17N5O4S" RELATED FORMULA [ChEBI:] synonym: "D-(-)-(alpha-azidobenzyl)penicillin" RELATED [ChemIDplus:] synonym: "InChI=1/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1/f/h18,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=ODFHGIPNGIAMDK-UOLHXIAKDD" RELATED InChIKey [ChEBI:] xref: ChemIDplus:17243-38-8 "CAS Registry Number" xref: Patent:GB940488 "Patent" xref: Patent:US3293242 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51762 ! azidocillin(1-) [Term] id: CHEBI:51759 name: methacrylamide alt_id: CHEBI:361125 def: "An acrylamide that has formula C4H7NO." [] synonym: "2-Methylacrylamide" RELATED [NIST Chemistry WebBook:] synonym: "2-methylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Methyl acrylic amide" RELATED [NIST Chemistry WebBook:] synonym: "C4H7NO" RELATED FORMULA [ChemIDplus:] synonym: "CC(=C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)/f/h5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FQPSGWSUVKBHSU-GLFQYTTQCQ" RELATED InChIKey [ChEBI:] synonym: "Methacrylic acid amide" RELATED [ChemIDplus:] synonym: "Methacrylic amide" RELATED [ChemIDplus:] xref: Beilstein:605397 "Beilstein Registry Number" xref: ChemIDplus:79-39-0 "CAS Registry Number" xref: NIST Chemistry WebBook:79-39-0 "CAS Registry Number" is_a: CHEBI:22216 ! acrylamides [Term] id: CHEBI:51760 name: Alexa Fluor 546 def: "An organic heteropentacyclic compound that has formula C44H45Cl3N4NaO14S3." [] synonym: "[H+].[Na+].CC1CC(C)(C)Nc2c1cc3c(OC4=C(C5=NC(C)(C)CC(C)C5=CC4=C3c6c(Cl)c(SCC(=O)NCCCCCC(=O)ON7C(=O)CCC7=O)c(Cl)c(Cl)c6C(O)=O)S([O-])(=O)=O)c2S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Alexa Fluor 546 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C44H45Cl3N4NaO14S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1/fC44H45Cl3N4O14S3.Na.H/h48,56H;;/q-2;m;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAINTDRBUHCDPZ-ZKIRPALKCF" RELATED InChIKey [ChEBI:] synonym: "sodium 6-(2-carboxy-3,4,6-trichloro-5-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]thio}phenyl)-2,2,4,8,10,10-hexamethyl-3,4,5a,8,9,10,11,12a-octahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-12,14-disulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51761 name: azidocillin sodium def: "An organic sodium salt that has formula C16H16N5NaO4S." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "azidocillin natrium" RELATED [ChemIDplus:] synonym: "azidocillin sodium salt" RELATED [ChemIDplus:] synonym: "C16H16N5NaO4S" RELATED FORMULA [ChEBI:] synonym: "Globacillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C16H17N5O4S.Na/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1/fC16H16N5O4S.Na/h18H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=DKUPMJBOYNDXNY-BKULWLKPDW" RELATED InChIKey [ChEBI:] synonym: "Longatren" RELATED BRAND_NAME [ChemIDplus:] synonym: "Nalpen" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:35334-12-4 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51762 ! azidocillin(1-) [Term] id: CHEBI:51762 name: azidocillin(1-) def: "A penicillinate anion that has formula C16H16N5O4S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N5O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/p-1/t9-,10-,11+,14-/m1/s1/fC16H16N5O4S/h18H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODFHGIPNGIAMDK-CNRUEGKWDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:51758 ! azidocillin [Term] id: CHEBI:51763 name: cellocidin def: "A ynamide that has formula C4H4N2O2." [] synonym: "Acetylendicarbonsaeureamid" RELATED [ChemIDplus:] synonym: "Acetylene dicarboxamide" RELATED [ChemIDplus:] synonym: "Acetylenedicarboxamide" RELATED [ChemIDplus:] synonym: "Acetylenedicarboxylic acid diamide" RELATED [ChemIDplus:] synonym: "Aquamycin" RELATED [ChemIDplus:] synonym: "but-2-ynediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)/f/h5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBTGHKUTYAMZEZ-QIWMFFDDCO" RELATED InChIKey [ChEBI:] synonym: "Lenamycin" RELATED [ChemIDplus:] synonym: "NC(=O)C#CC(N)=O" RELATED SMILES [ChEBI:] synonym: "Renamycin" RELATED [ChemIDplus:] xref: Beilstein:1756134 "Beilstein Registry Number" xref: ChemIDplus:543-21-5 "CAS Registry Number" xref: NIST Chemistry WebBook:543-21-5 "CAS Registry Number" is_a: CHEBI:51752 ! ynamide relationship: has_functional_parent CHEBI:30781 ! butynedioic acid [Term] id: CHEBI:51764 name: propynamide def: "A ynamide that has formula C3H3NO." [] synonym: "2-Propynamide" RELATED [NIST Chemistry WebBook:] synonym: "C3H3NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HCJTYESURSHXNB-LGEMBHMGCY" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "prop-2-ynamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Propiolamide" RELATED [NIST Chemistry WebBook:] synonym: "propiolic acid amide" RELATED [ChEBI:] xref: Beilstein:1698752 "Beilstein Registry Number" xref: ChemIDplus:7341-96-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7341-96-0 "CAS Registry Number" is_a: CHEBI:51752 ! ynamide relationship: has_functional_parent CHEBI:33199 ! propynoic acid [Term] id: CHEBI:51765 name: benzylpenicillin sodium alt_id: CHEBI:267260 alt_id: CHEBI:606563 def: "An organic sodium salt that has formula C16H17N2NaO4S." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "American penicillin" RELATED [ChemIDplus:] synonym: "benzylpenicillin sodium salt" RELATED [ChemIDplus:] synonym: "benzylpenicillinic acid sodium salt" RELATED [ChemIDplus:] synonym: "C16H17N2NaO4S" RELATED FORMULA [ChEBI:] synonym: "Crystapen" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1/fC16H17N2O4S.Na/h17H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FCPVYOBCFFNJFS-XZDKMIRNDW" RELATED InChIKey [ChEBI:] synonym: "monosodium benzylpenicillin" RELATED [ChemIDplus:] synonym: "penicillin G sodium" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium benzylpenicillinate" RELATED [ChemIDplus:] synonym: "sodium penicillin G" RELATED [ChemIDplus:] xref: Beilstein:3834217 "Beilstein Registry Number" xref: ChemIDplus:69-57-8 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51354 ! benzylpenicillin(1-) [Term] id: CHEBI:51766 name: Alexa Fluor 568 synonym: "Alexa Fluor 568 carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51767 name: Alexa Fluor 568 para-isomer def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 568." [] synonym: "[6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,2,10,10-tetramethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)Nc2cc3OC4=CC5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)C5=CC4=C(c3cc2C(CS(O)(=O)=O)=C1)c6cc(ccc6C(O)=O)C(=O)ON7C(=O)CCC7=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)24-9-18(5-6-21(24)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)/f/h39,43,46H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBWNZHUGGRDAEA-WDLRLUKJCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:51766 ! Alexa Fluor 568 [Term] id: CHEBI:51768 name: Alexa Fluor 568 ortho-isomer def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 568." [] synonym: "[6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,2,10,10-tetramethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate" RELATED [ChEBI:] synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)Nc2cc3OC4=CC5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)C5=CC4=C(c3cc2C(CS(O)(=O)=O)=C1)c6ccc(cc6C(O)=O)C(=O)ON7C(=O)CCC7=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)21-6-5-18(9-24(21)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)/f/h39,43,46H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJLBKHHGFYXTRY-WDLRLUKJCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:51766 ! Alexa Fluor 568 [Term] id: CHEBI:51769 name: 7-aminocoumarin def: "A compound that contains a 7-amino-2H-chromen-2-one skeleton." [] synonym: "7-aminocoumarins" RELATED [ChEBI:] is_a: CHEBI:23403 ! coumarins [Term] id: CHEBI:51770 name: sultamicillin alt_id: CHEBI:551591 alt_id: CHEBI:559440 alt_id: CHEBI:619053 def: "A penicillanic acid ester that has formula C25H30N4O9S2." [] synonym: "({6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl}oxy)methyl 2,2-dimethylpenam-3alpha-carboxylate 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2,2-dimethyl-1,1-dioxidopenam-3alpha-carbonyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(=O)OCOC(=O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@H](N)c5ccccc5)[C@@]4([H])SC3(C)C)C(C)(C)S2(=O)=O" RELATED SMILES [ChEBI:] synonym: "C25H30N4O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPYGFNJSCUDTBT-UGFIWMCODN" RELATED InChIKey [ChEBI:] synonym: "sultamicilina" RELATED [ChemIDplus:] synonym: "sultamicillin" RELATED INN [ChemIDplus:] synonym: "sultamicillinum" RELATED [ChemIDplus:] synonym: "VD 1827" RELATED [ChemIDplus:] xref: Beilstein:8958037 "Beilstein Registry Number" xref: ChemIDplus:76497-13-7 "CAS Registry Number" xref: Patent:DE3018590 "Patent" xref: Patent:US4244951 "Patent" xref: Patent:ZA8001885 "Patent" is_a: CHEBI:51212 ! penicillanic acid ester relationship: has_functional_parent CHEBI:28971 ! ampicillin relationship: has_functional_parent CHEBI:9321 ! sulbactam [Term] id: CHEBI:51771 name: coumarin 120 def: "A 7-aminocoumarin that has formula C10H9NO2." [] synonym: "7-amino-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Amino-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "C10H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC1=CC(=O)Oc2cc(N)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GLNDAGDHSLMOKX-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:142231 "Beilstein Registry Number" xref: ChemIDplus:26093-31-2 "CAS Registry Number" xref: NIST Chemistry WebBook:26093-31-2 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51772 name: coumarin 151 def: "A 7-aminocoumarin that has formula C10H6F3NO2." [] synonym: "7-amino-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Amino-4-(trifluoromethyl)coumarin" RELATED [ChemIDplus:] synonym: "C10H6F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JBNOVHJXQSHGRL-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2c(OC(=O)C=C2C(F)(F)F)c1" RELATED SMILES [ChEBI:] xref: Beilstein:4456797 "Beilstein Registry Number" xref: ChemIDplus:53518-15-3 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51773 name: coumarin 153 def: "A 7-aminocoumarin that has formula C16H14F3NO2." [] synonym: "1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizin-11-one,2,3,6,7-tetrahydro-9-(trifluoromethyl)-" RELATED [ChemIDplus:] synonym: "2,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one" RELATED [ChemIDplus:] synonym: "9-(trifluoromethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VSSSHNJONFTXHS-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:3624201 "Beilstein Registry Number" xref: ChemIDplus:53518-18-6 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51774 name: coumarin 480 def: "A 7-aminocoumarin that has formula C16H17NO2." [] synonym: "2,3,5,6-1H,4H-Tetrahydro-8-methylquinolazino-(9,9a,1-gh)coumarin" RELATED [ChemIDplus:] synonym: "9-methyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "Coumarin 102" RELATED [ChemIDplus:] synonym: "InChI=1/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XHXMPURWMSJENN-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:1220752 "Beilstein Registry Number" xref: ChemIDplus:41267-76-9 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51775 name: coumarin 152 def: "A 7-aminocoumarin that has formula C12H10F3NO2." [] synonym: "2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-(trifluoromethyl)-" RELATED [ChemIDplus:] synonym: "7-(dimethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1ccc2c(OC(=O)C=C2C(F)(F)F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTAEYOYAZPLIC-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:4319218 "Beilstein Registry Number" xref: ChemIDplus:53518-14-2 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51776 name: coumarin 500 def: "A 7-aminocoumarin that has formula C12H10F3NO2." [] synonym: "7-(Ethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "7-(ethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCNc1ccc2c(OC(=O)C=C2C(F)(F)F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10F3NO2/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6,16H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GZTMNDOZYLMFQE-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:5558208 "Beilstein Registry Number" xref: ChemIDplus:52840-38-7 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51777 name: coumarin 481 def: "A 7-aminocoumarin that has formula C14H14F3NO2." [] synonym: "2H-1-Benzopyran-2-one, 7-(diethylamino)-4-(trifluoromethyl)-" RELATED [ChemIDplus:] synonym: "7-(Diethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "7-(diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1ccc2c(OC(=O)C=C2C(F)(F)F)c1" RELATED SMILES [ChEBI:] synonym: "Coumarin 152A" RELATED [ChEBI:] synonym: "InChI=1/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMOXRDVWDLOHW-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:3653638 "Beilstein Registry Number" xref: ChemIDplus:41934-47-8 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51778 name: coumarin 522 def: "A 7-aminocoumarin that has formula C14H12F3NO2." [] synonym: "6,7,8,9-Tetrahydro-9-methyl-4-(trifluoromethyl)-2H-pyrano(3,2-q)quinolin-2-one" RELATED [ChemIDplus:] synonym: "9-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12F3NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN1CCCc2cc3c(OC(=O)C=C3C(F)(F)F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12F3NO2/c1-18-4-2-3-8-5-9-10(14(15,16)17)6-13(19)20-12(9)7-11(8)18/h5-7H,2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMVPLRZGEHZIEM-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1220944 "Beilstein Registry Number" xref: ChemIDplus:53518-19-7 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin [Term] id: CHEBI:51779 name: enynal def: "An alpha,beta-unsaturated aldehyde of general formula either R(1)C#C-R(2)C=CR(3)-CH=O or R(1)R(2)C=CR(3)-C#C-CH=O, in which the aldehydic C=O function is conjugated to either the C=C double bond or C#C triple bond at the alpha,beta position." [] synonym: "enynals" RELATED [ChEBI:] is_a: CHEBI:51718 ! alpha,beta-unsaturated aldehyde [Term] id: CHEBI:51780 name: hex-2-en-4-ynal def: "An enynal that has formula C6H6O." [] synonym: "[H]C(=O)C([H])=CC#CC" RELATED SMILES [ChEBI:] synonym: "C6H6O" RELATED FORMULA [ChEBI:] synonym: "hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NTDJURCPQZXMKS-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:51779 ! enynal [Term] id: CHEBI:517801 name: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide alt_id: CHEBI:40156 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:24129 ! furans is_a: CHEBI:26151 ! piperidines is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:51781 name: (E)-hex-2-en-4-ynal def: "A hex-2-en-4-ynal that has formula C6H6O." [] synonym: "(2E)-hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C\\C#CC" RELATED SMILES [ChEBI:] synonym: "C6H6O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=NTDJURCPQZXMKS-SNAWJCMRBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2203519 "Beilstein Registry Number" is_a: CHEBI:51780 ! hex-2-en-4-ynal [Term] id: CHEBI:51782 name: (Z)-hex-2-en-4-ynal def: "A hex-2-en-4-ynal that has formula C6H6O." [] synonym: "(2Z)-hex-2-en-4-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C/C#CC" RELATED SMILES [ChEBI:] synonym: "C6H6O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4-" RELATED InChI [ChEBI:] synonym: "InChIKey=NTDJURCPQZXMKS-PLNGDYQABK" RELATED InChIKey [ChEBI:] xref: Beilstein:2203518 "Beilstein Registry Number" is_a: CHEBI:51780 ! hex-2-en-4-ynal [Term] id: CHEBI:51783 name: ATTO 425-2 def: "A 7-aminocoumarin that has formula C22H27NO6." [] synonym: "4-[3-(ethoxycarbonyl)-6,8,8-trimethyl-2-oxo-7,8-dihydro-2H-pyrano[3,2-g]quinolin-9(6H)-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ATTO 425 free acid" RELATED [ChEBI:] synonym: "C22H27NO6" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=Cc2cc3C(C)CC(C)(C)N(CCCC(O)=O)c3cc2OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=WNDDWSAHNYBXKY-LQFNOIFHCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51784 name: ATTO 425-3 def: "A pyrrolidinone that has formula C26H30N2O8." [] synonym: "ATTO 425 NHS-ester" RELATED [ChEBI:] synonym: "ATTO 425 succinimidyl ester" RELATED [ChEBI:] synonym: "C26H30N2O8" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=Cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2OC1=O" RELATED SMILES [ChEBI:] synonym: "ethyl 9-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-6,8,8-trimethyl-2-oxo-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C26H30N2O8/c1-5-34-24(32)18-12-16-11-17-15(2)14-26(3,4)27(19(17)13-20(16)35-25(18)33)10-6-7-23(31)36-28-21(29)8-9-22(28)30/h11-13,15H,5-10,14H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUEQEMDTFPYCDY-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:51783 ! ATTO 425-2 [Term] id: CHEBI:51785 name: ATTO 425-4 def: "A dicarboximide that has formula C28H33N3O7." [] synonym: "ATTO 425 maleimide" RELATED [ChEBI:] synonym: "C28H33N3O7" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=Cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCN4C(=O)C=CC4=O)c3cc2OC1=O" RELATED SMILES [ChEBI:] synonym: "ethyl 9-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-6,8,8-trimethyl-2-oxo-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H33N3O7/c1-5-37-26(35)20-14-18-13-19-17(2)16-28(3,4)31(21(19)15-22(18)38-27(20)36)11-6-7-23(32)29-10-12-30-24(33)8-9-25(30)34/h8-9,13-15,17H,5-7,10-12,16H2,1-4H3,(H,29,32)/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUWXBTJMNRLPKT-PKRZOPRNCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:51783 ! ATTO 425-2 [Term] id: CHEBI:51786 name: ATTO 425-7 def: "A thiabicycloalkane that has formula C37H53N5O7S." [] synonym: "ATTO 425 biotin derivative" RELATED [ChEBI:] synonym: "C37H53N5O7S" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=Cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2OC1=O" RELATED SMILES [ChEBI:] synonym: "ethyl 6,8,8-trimethyl-2-oxo-9-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C37H53N5O7S/c1-5-48-34(45)26-19-24-18-25-23(2)21-37(3,4)42(28(25)20-29(24)49-35(26)46)17-11-14-32(44)39-16-10-6-9-15-38-31(43)13-8-7-12-30-33-27(22-50-30)40-36(47)41-33/h18-20,23,27,30,33H,5-17,21-22H2,1-4H3,(H,38,43)(H,39,44)(H2,40,41,47)/f/h38-41H" RELATED InChI [ChEBI:] synonym: "InChIKey=LPVYZZMUDCZDQO-IZLYUUADCM" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 ! thiabicycloalkane relationship: has_functional_parent CHEBI:51783 ! ATTO 425-2 [Term] id: CHEBI:51787 name: ATTO 465-2 def: "An aminoacridine that has formula C17H18ClN3O6." [] synonym: "3,6-diamino-10-(3-carboxypropyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 465 free acid" RELATED [ChEBI:] synonym: "C17H18ClN3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H17N3O2.ClHO4/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22;2-1(3,4)5/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22);(H,2,3,4,5)/fC17H18N3O2.ClO4/h21H,18-19H2;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GNBRXTLWLALPKK-BOBHJOOOCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:51803 ! aminoacridine is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52792 ! ATTO 465-2(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51788 name: faropenem def: "A penem that has formula C12H15NO5S." [] synonym: "(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-(1-hydroxyethyl)-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)C(C(C)O)[C@@]3([H])S2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5?,6-,7?,11-/m1/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-ZFYBNDAPDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:26912 ! oxolanes is_a: CHEBI:35996 ! penems [Term] id: CHEBI:51789 name: ATTO 465-3 def: "A pyrrolidinone that has formula C21H21ClN4O8." [] synonym: "3,6-diamino-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON4C(=O)CCC4=O)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 465 NHS-ester" RELATED [ChEBI:] synonym: "ATTO 465 succinimidyl ester" RELATED [ChEBI:] synonym: "C21H21ClN4O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H20N4O4.ClHO4/c22-15-5-3-13-10-14-4-6-16(23)12-18(14)24(17(13)11-15)9-1-2-21(28)29-25-19(26)7-8-20(25)27;2-1(3,4)5/h3-6,10-12H,1-2,7-9H2,(H3,22,23);(H,2,3,4,5)/fC21H21N4O4.ClO4/h22-23H2;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CPFRVHUKGXRWIX-FZCBGHQSCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:51787 ! ATTO 465-2 [Term] id: CHEBI:51790 name: 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid alt_id: CHEBI:205251 def: "A faropenem that has formula C12H15NO5S." [] synonym: "(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)[C@@]([H])([C@H](C)O)[C@@]3([H])S2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,11+/m0/s1/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-SPDBTKEGDU" RELATED InChIKey [ChEBI:] xref: Beilstein:7881905 "Beilstein Registry Number" is_a: CHEBI:51788 ! faropenem relationship: is_conjugate_acid_of CHEBI:51792 ! 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate [Term] id: CHEBI:51791 name: faropenem(1-) def: "A penem that has formula C12H14NO5S." [] synonym: "(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6-(1-hydroxyethyl)-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)C(C(C)O)[C@@]3([H])S2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5?,6-,7?,11-/m1/s1/fC12H14NO5S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-PIXIQZOKDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:26912 ! oxolanes is_a: CHEBI:35996 ! penems [Term] id: CHEBI:51792 name: 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate def: "A faropenem(1-) that has formula C12H14NO5S." [] synonym: "(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)[C@@]([H])([C@H](C)O)[C@@]3([H])S2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7+,11+/m0/s1/fC12H14NO5S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-MCIOUOBEDT" RELATED InChIKey [ChEBI:] xref: Beilstein:7798077 "Beilstein Registry Number" is_a: CHEBI:51791 ! faropenem(1-) relationship: is_conjugate_base_of CHEBI:51790 ! 6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid [Term] id: CHEBI:51793 name: (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate def: "A 1-C-(indol-3-yl)glycerol 3-phosphate that has formula C11H14NO6P." [] synonym: "(1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate" EXACT [ChEBI:] synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14NO6P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQEQTYPJSIEPHW-NSGVORINDC" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03506 "KEGG COMPOUND" is_a: CHEBI:18299 ! 1-C-(indol-3-yl)glycerol 3-phosphate [Term] id: CHEBI:51794 name: ATTO 465-4 def: "A dicarboximide that has formula C23H24ClN5O7." [] synonym: "3,6-diamino-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN4C(=O)C=CC4=O)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 465 maleimide" RELATED [ChEBI:] synonym: "C23H24ClN5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H23N5O3.ClHO4/c24-17-5-3-15-12-16-4-6-18(25)14-20(16)27(19(15)13-17)10-1-2-21(29)26-9-11-28-22(30)7-8-23(28)31;2-1(3,4)5/h3-8,12-14H,1-2,9-11H2,(H4,24,25,26,29);(H,2,3,4,5)/fC23H24N5O3.ClO4/h26H,24-25H2;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OORWFOZQFZBUPU-RUJOOWOUCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:51787 ! ATTO 465-2 [Term] id: CHEBI:51795 name: 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate def: "A faropenem(1-) that has formula C12H14NO5S." [] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)[C@]([H])([C@@H](C)O)[C@@]3([H])S2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6-,7+,11-/m1/s1/fC12H14NO5S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-XFSUIAODDH" RELATED InChIKey [ChEBI:] xref: Beilstein:4299226 "Beilstein Registry Number" is_a: CHEBI:51791 ! faropenem(1-) relationship: is_conjugate_base_of CHEBI:51257 ! 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid [Term] id: CHEBI:51797 name: 6alpha-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate alt_id: CHEBI:42519 alt_id: CHEBI:51796 synonym: "(5R,6S)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6alpha-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)[C@]([H])([C@H](C)O)[C@@]3([H])S2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7-,11+/m0/s1/fC12H14NO5S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGGAKXAHAYOLDJ-UHQKRICFDP" RELATED InChIKey [ChEBI:] xref: PDBeChem:FRO "PDBeChem" is_a: CHEBI:51791 ! faropenem(1-) [Term] id: CHEBI:51799 name: imipenem hydrate def: "A carbapenem that has formula C12H19N3O5S." [] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]O[H].[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H19N3O5S" RELATED FORMULA [ChEBI:] synonym: "imipenem" RELATED INN [ChemIDplus:] synonym: "InChI=1/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1/f/h13-14,18H;" RELATED InChI [ChEBI:] synonym: "InChIKey=GSOSVVULSKVSLQ-MVGGHZCQDQ" RELATED InChIKey [ChEBI:] synonym: "N-formimidoyl thienamycin monohydrate" RELATED [Patent:] xref: Beilstein:8174596 "Beilstein Registry Number" xref: ChemIDplus:74431-23-5 "CAS Registry Number" xref: Patent:EP6639 "Patent" xref: Patent:IE48356 "Patent" xref: Patent:JP55009090 "Patent" is_a: CHEBI:46633 ! carbapenems relationship: has_part CHEBI:471744 ! imipenem [Term] id: CHEBI:51800 name: ATTO 465-7 def: "A thiabicycloalkane that has formula C32H44ClN7O7S." [] synonym: "3,6-diamino-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 465 biotin derivative" RELATED [ChEBI:] synonym: "C32H44ClN7O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H43N7O3S.ClHO4/c33-23-12-10-21-17-22-11-13-24(34)19-27(22)39(26(21)18-23)16-6-9-30(41)36-15-5-1-4-14-35-29(40)8-3-2-7-28-31-25(20-43-28)37-32(42)38-31;2-1(3,4)5/h10-13,17-19,25,28,31H,1-9,14-16,20H2,(H7,33,34,35,36,37,38,40,41,42);(H,2,3,4,5)/fC32H44N7O3S.ClO4/h35-38H,33-34H2;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXUJJJQIZZVGTJ-UXMKIZBLCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 ! thiabicycloalkane relationship: has_functional_parent CHEBI:51787 ! ATTO 465-2 [Term] id: CHEBI:51801 name: ATTO 495-2 def: "A monocarboxylic acid that has formula C21H26ClN3O6." [] synonym: "10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "ATTO 495 free acid" RELATED [ChEBI:] synonym: "C21H26ClN3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H25N3O2.ClHO4/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26;2-1(3,4)5/h7-10,12-14H,5-6,11H2,1-4H3;(H,2,3,4,5)/fC21H26N3O2.ClO4/h25H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCYUESOHZRSRGP-MBKSHIFKCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:51787 ! ATTO 465-2 relationship: has_part CHEBI:52793 ! ATTO 495-2(1+) [Term] id: CHEBI:51802 name: 4H-imidazole def: "Imidazole tautomer which has the migrating hydrogen at position 4." [] synonym: "4H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1C=NC=N1" RELATED SMILES [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRQUXHYJBFGTM-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:5726421 "Beilstein Registry Number" xref: Gmelin:1996621 "Gmelin Registry Number" is_a: CHEBI:14434 ! imidazole relationship: is_tautomer_of CHEBI:16069 ! 1H-imidazole [Term] id: CHEBI:51803 name: aminoacridine def: "Acridines which are substituted in any position by one or more amino groups or substituted amino groups." [] synonym: "aminoacridines" RELATED [ChEBI:] is_a: CHEBI:22213 ! acridines [Term] id: CHEBI:51804 name: imidocarb alt_id: CHEBI:412899 def: "An urea that has formula C19H20N6O." [] synonym: "1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff" RELATED [ChemIDplus:] synonym: "1,3-bis(3-(2-imidazolin-2-yl)phenyl)urea" RELATED [ChemIDplus:] synonym: "1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H20N6O" RELATED FORMULA [ChEBI:] synonym: "imidocarb" RELATED INN [ChemIDplus:] synonym: "imidocarbe" RELATED INN [ChemIDplus:] synonym: "imidocarbo" RELATED INN [ChemIDplus:] synonym: "imidocarbum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)/f/h20,22,24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=SCEVFJUWLLRELN-DBACQZQICG" RELATED InChIKey [ChEBI:] synonym: "N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea" RELATED [ChemIDplus:] synonym: "O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4" RELATED SMILES [ChEBI:] xref: Beilstein:964732 "Beilstein Registry Number" xref: ChemIDplus:27885-92-3 "CAS Registry Number" xref: Patent:GB1007334 "Patent" xref: Patent:US3338917 "Patent" is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:51805 name: imidurea alt_id: CHEBI:204359 def: "An urea that has formula C11H16N8O8." [] synonym: "C11H16N8O8" RELATED FORMULA [ChEBI:] synonym: "Germall 115" RELATED BRAND_NAME [ChemIDplus:] synonym: "imidazolidinyl urea" RELATED [ChemIDplus:] synonym: "InChI=1/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)/f/h12-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTXEAQXZGPWFG-FASQCWIYCD" RELATED InChIKey [ChEBI:] synonym: "methanebis(N,N'-(5-ureido-2,4-diketotetrahydroimidazole)-N,N-dimethylol)" RELATED [ChemIDplus:] synonym: "N',N'''-methanediylbis{1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N''-methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)" RELATED [ChemIDplus:] synonym: "OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:8731946 "Beilstein Registry Number" xref: ChemIDplus:39236-46-9 "CAS Registry Number" xref: Patent:US3248285 "Patent" is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:51806 name: ATTO 495-3 def: "A pyrrolidinone that has formula C25H29ClN4O8." [] synonym: "3,6-bis(dimethylamino)-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON4C(=O)CCC4=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "ATTO 495 NHS-ester" RELATED [ChEBI:] synonym: "ATTO 495 succinimidyl ester" RELATED [ChEBI:] synonym: "C25H29ClN4O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H29N4O4.ClHO4/c1-26(2)19-9-7-17-14-18-8-10-20(27(3)4)16-22(18)28(21(17)15-19)13-5-6-25(32)33-29-23(30)11-12-24(29)31;2-1(3,4)5/h7-10,14-16H,5-6,11-13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/fC25H29N4O4.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYNYOHCMTHAQIE-GNNUHPHLCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:51801 ! ATTO 495-2 [Term] id: CHEBI:51807 name: procollagen 5-hydroxy-L-lysine alt_id: CHEBI:14890 alt_id: CHEBI:8441 synonym: "(2S,5R)- 5-hydroxy-L-lysine-[procollagen]" RELATED [IUBMB:] synonym: "C7H13N3O3" RELATED FORMULA [ChEBI:] synonym: "procollagen 5-hydroxy-L-lysine" EXACT [IUBMB:] synonym: "Procollagen 5-hydroxy-L-lysine" EXACT [KEGG COMPOUND:] synonym: "Procollagen L-erythro-5-hydroxy-L-lysine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01211 "KEGG COMPOUND" is_a: CHEBI:24661 ! hydroxy-L-lysine is_a: CHEBI:51808 ! procollagen amino-acid residue relationship: is_conjugate_base_of CHEBI:58867 ! procollagen 5-hydroxy-L-lysinium(1+) [Term] id: CHEBI:51808 name: procollagen amino-acid residue def: "An amino-acid residue that occurs in procollagen." [] synonym: "procollagen amino acid residue" RELATED [ChEBI:] synonym: "procollagen amino acid residues" RELATED [ChEBI:] synonym: "procollagen amino-acid residues" RELATED [ChEBI:] is_a: CHEBI:33708 ! amino-acid residue [Term] id: CHEBI:51809 name: ATTO 495-4 def: "A dicarboximide that has formula C27H32ClN5O7." [] synonym: "3,6-bis(dimethylamino)-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCN4C(=O)C=CC4=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "ATTO 495 maleimide" RELATED [ChEBI:] synonym: "C27H32ClN5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H31N5O3.ClHO4/c1-29(2)21-9-7-19-16-20-8-10-22(30(3)4)18-24(20)31(23(19)17-21)14-5-6-25(33)28-13-15-32-26(34)11-12-27(32)35;2-1(3,4)5/h7-12,16-18H,5-6,13-15H2,1-4H3;(H,2,3,4,5)/fC27H32N5O3.ClO4/h28H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEQSJFQKROSLEM-FMAFFHQBCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:51801 ! ATTO 495-2 [Term] id: CHEBI:51810 name: ATTO 495-7 def: "A thiabicycloalkane that has formula C36H52ClN7O7S." [] synonym: "3,6-bis(dimethylamino)-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "ATTO 495 biotin derivative" RELATED [ChEBI:] synonym: "C36H52ClN7O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H51N7O3S.ClHO4/c1-41(2)27-16-14-25-21-26-15-17-28(42(3)4)23-31(26)43(30(25)22-27)20-10-13-34(45)38-19-9-5-8-18-37-33(44)12-7-6-11-32-35-29(24-47-32)39-36(46)40-35;2-1(3,4)5/h14-17,21-23,29,32,35H,5-13,18-20,24H2,1-4H3,(H3-,37,38,39,40,44,45,46);(H,2,3,4,5)/fC36H52N7O3S.ClO4/h37-40H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UTEWPWZMKOOWCE-RBXGLMNQCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 ! thiabicycloalkane relationship: has_functional_parent CHEBI:51801 ! ATTO 495-2 [Term] id: CHEBI:51811 name: ticarcillin(2-) alt_id: CHEBI:606576 def: "A penicillinate anion that has formula C15H14N2O6S2." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c3ccsc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H14N2O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1/fC15H14N2O6S2/h16H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OHKOGUYZJXTSFX-ZVCHBMDEDA" RELATED InChIKey [ChEBI:] xref: Beilstein:5780670 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:9587 ! ticarcillin [Term] id: CHEBI:51812 name: ATTO 520-2 def: "An organic perchlorate salt that has formula C22H27ClN2O7." [] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2OC3=CC(=[NH+]\\CC)\\C(C)=CC3=C(CCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "ATTO 520 free acid" RELATED [ChEBI:] synonym: "C22H27ClN2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19-;/fC22H27N2O3.ClO4/h24-25H;/q+1;-1/b" RELATED InChI [ChEBI:] synonym: "InChIKey=YWLGQYDVSLBBTP-LHOZTRFZDF" RELATED InChIKey [ChEBI:] synonym: "N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52795 ! ATTO 520-2(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51813 name: ATTO 520-3 def: "A pyrrolidinone that has formula C26H30ClN3O9." [] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2OC3=CC(=[NH+]\\CC)\\C(C)=CC3=C(CCC(=O)ON4C(=O)CCC4=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "ATTO 520 NHS-ester" RELATED [ChEBI:] synonym: "ATTO 520 succinimidyl ester" RELATED [ChEBI:] synonym: "C26H30ClN3O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H29N3O5.ClHO4/c1-5-27-20-13-22-18(11-15(20)3)17(7-10-26(32)34-29-24(30)8-9-25(29)31)19-12-16(4)21(28-6-2)14-23(19)33-22;2-1(3,4)5/h11-14,27H,5-10H2,1-4H3;(H,2,3,4,5)/b28-21-;/fC26H30N3O5.ClO4/h28H;/q+1;-1/b" RELATED InChI [ChEBI:] synonym: "InChIKey=HVCUIKJJDQLPQR-CGOVPYECDE" RELATED InChIKey [ChEBI:] synonym: "N-[9-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:51812 ! ATTO 520-2 [Term] id: CHEBI:51814 name: ATTO 520-4 def: "A dicarboximide that has formula C28H32ClN4O8." [] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2OC3=CC(=[NH+]\\CC)\\C(C)=CC3=C(CCC(=O)NCCN4C(=O)C=CC4=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "ATTO 520 maleimide" RELATED [ChEBI:] synonym: "C28H32ClN4O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H32N4O4.ClHO4/c1-5-29-22-15-24-20(13-17(22)3)19(21-14-18(4)23(30-6-2)16-25(21)36-24)7-8-26(33)31-11-12-32-27(34)9-10-28(32)35;2-1(3,4)5/h9-10,13-16,29H,5-8,11-12H2,1-4H3,(H,31,33);(H,2,3,4,5)/b30-23-;/fC28H33N4O4.ClO4/h30-31H;/q+1;-1/b" RELATED InChI [ChEBI:] synonym: "InChIKey=DGEQWOHLXNEPEL-XENNTHAWDI" RELATED InChIKey [ChEBI:] synonym: "N-[9-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-3-oxopropyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:51812 ! ATTO 520-2 [Term] id: CHEBI:51815 name: ATTO 520-7 def: "A thiabicycloalkane that has formula C37H53ClN6O8S." [] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2OC3=CC(=[NH+]\\CC)\\C(C)=CC3=C(CCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c2cc1C" RELATED SMILES [ChEBI:] synonym: "ATTO 520 biotin derivative" RELATED [ChEBI:] synonym: "C37H53ClN6O8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C37H52N6O4S.ClHO4/c1-5-38-28-20-31-26(18-23(28)3)25(27-19-24(4)29(39-6-2)21-32(27)47-31)14-15-35(45)41-17-11-7-10-16-40-34(44)13-9-8-12-33-36-30(22-48-33)42-37(46)43-36;2-1(3,4)5/h18-21,30,33,36,38H,5-17,22H2,1-4H3,(H,40,44)(H,41,45)(H2,42,43,46);(H,2,3,4,5)/b39-29-;/fC37H53N6O4S.ClO4/h39-43H;/q+1;-1/b" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYRRKMPTKPPHX-JYFUZJKTDX" RELATED InChIKey [ChEBI:] synonym: "N-[6-(ethylamino)-2,7-dimethyl-9-{3-oxo-3-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]propyl}-3H-xanthen-3-ylidene]ethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38297 ! thiabicycloalkane relationship: has_functional_parent CHEBI:51812 ! ATTO 520-2 [Term] id: CHEBI:51816 name: ATTO 565 meta-isomer def: "A ATTO 565 that has formula C31H31ClN2O9." [] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(OC4=CC5=[N+](CC)CCCC5=CC4=C3c6ccc(cc6C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "ATTO 565 free 2,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)/fC31H31N2O5.ClO4/h34,36H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPKCJVLZWQTZOT-AFNRENNYCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:51819 ! ATTO 565 relationship: has_part CHEBI:52796 ! ATTO 565 meta-isomer(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51817 name: temocillin def: "A penicillin that has formula C16H18N2O7S2." [] synonym: "(2S,5R,6S)-6-{[carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(2S,5R,6S)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[carboxy(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c3ccsc3)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H18N2O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1/f/h17,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=BVCKFLJARNKCSS-NMKVOJSUDC" RELATED InChIKey [ChEBI:] synonym: "N-((2S,5R,6S)-2-carboxy-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid" RELATED [ChemIDplus:] synonym: "temocillin" RELATED INN [ChemIDplus:] synonym: "temocillina" RELATED INN [ChemIDplus:] synonym: "temocilline" RELATED INN [ChemIDplus:] synonym: "temocillinum" RELATED INN [ChemIDplus:] xref: Beilstein:1094670 "Beilstein Registry Number" xref: ChemIDplus:66148-78-5 "CAS Registry Number" xref: KEGG DRUG:D06064 "KEGG DRUG" xref: Patent:DE2600866 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52438 ! temocillin(2-) [Term] id: CHEBI:51818 name: ATTO 565 para-isomer def: "A ATTO 565 that has formula C31H31ClN2O9." [] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(OC4=CC5=[N+](CC)CCCC5=CC4=C3c6cc(ccc6C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "ATTO 565 free 2,5-dicarboxylic acid" RELATED [ChEBI:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)/fC31H31N2O5.ClO4/h34,36H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXZUOWWYKISPQ-AFNRENNYCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:51819 ! ATTO 565 relationship: has_part CHEBI:52797 ! ATTO 565 para-isomer(1+) [Term] id: CHEBI:51819 name: ATTO 565 synonym: "ATTO 565 free acid" RELATED [ChEBI:] synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:38164 ! organic heteropentacyclic compound is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51820 name: ATTO 590 synonym: "ATTO 590 free acid" RELATED [ChEBI:] synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:38164 ! organic heteropentacyclic compound is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51821 name: ATTO 590 meta-isomer def: "A ATTO 590 that has formula C37H39ClN2O9." [] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3OC4=CC5=[N+](CC)C(C)(C)C=C(C)C5=CC4=C(c3cc2C(C)=CC1(C)C)c6ccc(cc6C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "ATTO 590 free 2,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C37H38N2O5.ClHO4/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31;2-1(3,4)5/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43);(H,2,3,4,5)/fC37H39N2O5.ClO4/h40,42H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWZJEXGKUHVUFP-FMAZHSJGCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:51820 ! ATTO 590 relationship: has_part CHEBI:52799 ! ATTO 590 meta-isomer(1+) [Term] id: CHEBI:51822 name: 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid def: "The D-threo-isomer of a ketoaldonic acid compound." [] synonym: "(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/t4-,6-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJFMONKIKZMPK-IVDBGYMKDU" RELATED InChIKey [ChEBI:] xref: Beilstein:2445058 "Beilstein Registry Number" xref: CiteXplore:15182204 "PubMed citation" is_a: CHEBI:24963 ! ketoaldonic acid [Term] id: CHEBI:51823 name: ATTO 590 para-isomer def: "A ATTO 590 that has formula C37H39ClN2O9." [] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3OC4=CC5=[N+](CC)C(C)(C)C=CC5=CC4=C(c3cc2C(C)=CC1(C)C)c6cc(ccc6C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "ATTO 590 free 2,5-dicarboxylic acid" RELATED [ChEBI:] synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H36N2O5.ClHO4/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30;2-1(3,4)5/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42);(H,2,3,4,5)/fC36H37N2O5.ClO4/h39,41H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWFILYKQXSGKIU-BDGMAIMKCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:51820 ! ATTO 590 relationship: has_part CHEBI:52798 ! ATTO 590 para-isomer(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51824 name: N-(3-aminopropyl)-4-aminobutanal def: "A secondary aliphatic amine that has formula C7H16N2O." [] synonym: "4-(3-aminopropylamino)butyraldehyde" RELATED [ChEBI:] synonym: "4-[(3-aminopropyl)amino]butanal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)CCCNCCCN" RELATED SMILES [ChEBI:] synonym: "C7H16N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNZUMEMWAPJNLC-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:4175099 "Beilstein Registry Number" is_a: CHEBI:17062 ! primary aliphatic amine is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:50981 ! secondary aliphatic amine [Term] id: CHEBI:51825 name: ATTO 610-2 def: "An organic perchlorate salt that has formula C25H31ClN2O6." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4CCC[N+](CCCC(O)=O)=C4C=C3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 610 free acid" RELATED [ChEBI:] synonym: "C25H31ClN2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H30N2O2.ClHO4/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25;2-1(3,4)5/h9-10,13-16H,5-8,11-12H2,1-4H3;(H,2,3,4,5)/fC25H31N2O2.ClO4/h28H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLQQGEVQWLDVDF-RXLOPWLVCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 ! organic heterotetracyclic compound is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52800 ! ATTO 610-2(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51826 name: ATTO 610-3 def: "A pyrrolidinone that has formula C29H34ClN3O8." [] synonym: "9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=C4C=C3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 610 succinimidyl ester" RELATED [ChEBI:] synonym: "ATTO 610 NHS-ester" RELATED [ChEBI:] synonym: "C29H34ClN3O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H34N3O4.ClHO4/c1-29(2)23-17-22(30(3)4)10-9-19(23)15-21-16-20-7-5-13-31(25(20)18-24(21)29)14-6-8-28(35)36-32-26(33)11-12-27(32)34;2-1(3,4)5/h9-10,15-18H,5-8,11-14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/fC29H34N3O4.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTARFUQRQOKXLA-ZPYHLHFWCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:51825 ! ATTO 610-2 [Term] id: CHEBI:51827 name: ATTO 610-4 def: "A dicarboximide that has formula C31H37ClN4O7." [] synonym: "9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=C4C=C3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 610 maleimide" RELATED [ChEBI:] synonym: "C31H37ClN4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H36N4O3.ClHO4/c1-31(2)25-19-24(33(3)4)10-9-21(25)17-23-18-22-7-5-14-34(27(22)20-26(23)31)15-6-8-28(36)32-13-16-35-29(37)11-12-30(35)38;2-1(3,4)5/h9-12,17-20H,5-8,13-16H2,1-4H3;(H,2,3,4,5)/fC31H37N4O3.ClO4/h32H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIZBDUMEZAIMFT-FJUQZYSCCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:51825 ! ATTO 610-2 [Term] id: CHEBI:51828 name: ATTO 610-7 def: "A thiabicycloalkane that has formula C40H57ClN6O7S." [] synonym: "9-(dimethylamino)-11,11-dimethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=C4C=C3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 610 biotin derivative" RELATED [ChEBI:] synonym: "C40H57ClN6O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H56N6O3S.ClHO4/c1-40(2)31-24-30(45(3)4)17-16-27(31)22-29-23-28-12-10-20-46(34(28)25-32(29)40)21-11-15-37(48)42-19-9-5-8-18-41-36(47)14-7-6-13-35-38-33(26-50-35)43-39(49)44-38;2-1(3,4)5/h16-17,22-25,33,35,38H,5-15,18-21,26H2,1-4H3,(H3-,41,42,43,44,47,48,49);(H,2,3,4,5)/fC40H57N6O3S.ClO4/h41-44H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NASQJISZQAKPTC-YFVAOOSKCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 ! thiabicycloalkane relationship: has_functional_parent CHEBI:51825 ! ATTO 610-2 [Term] id: CHEBI:51829 name: ATTO 635-2 def: "An organic perchlorate salt that has formula C28H35ClN2O6." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4C(C)=CC(C)(C)[N+](CCCC(O)=O)=C4C=C3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 635 free acid" RELATED [ChEBI:] synonym: "C28H35ClN2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H34N2O2.ClHO4/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5;2-1(3,4)5/h10-11,13-17H,8-9,12H2,1-7H3;(H,2,3,4,5)/fC28H35N2O2.ClO4/h31H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KIDFITUZQAFBTK-YPXNBNCPCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:38163 ! organic heterotetracyclic compound is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52801 ! ATTO 635-2(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51830 name: ATTO 635-3 def: "A pyrrolidinone that has formula C32H38ClN3O8." [] synonym: "9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=C4C=C3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 635 NHS-ester" RELATED [ChEBI:] synonym: "C32H38ClN3O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H38N3O4.ClHO4/c1-20-19-31(2,3)34(14-8-9-30(38)39-35-28(36)12-13-29(35)37)27-18-26-22(16-24(20)27)15-21-10-11-23(33(6)7)17-25(21)32(26,4)5;2-1(3,4)5/h10-11,15-19H,8-9,12-14H2,1-7H3;(H,2,3,4,5)/q+1;/p-1/fC32H38N3O4.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TZOJKHWYZZHQDJ-ZGLVEPEPCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:51829 ! ATTO 635-2 [Term] id: CHEBI:518305 name: 2,5-dimethylaniline alt_id: CHEBI:46536 def: "Aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals." [] synonym: "1-amino-2,5-dimethylbenzene" RELATED [ChemIDplus:] synonym: "2,5-dimethylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-DIMETHYLANILINE" EXACT [PDBeChem:] synonym: "2,5-dimethylaniline" EXACT [PDBeChem:] synonym: "2,5-dimethylbenzenamine" RELATED [ChemIDplus:] synonym: "2,5-dimethylbenzeneamine" RELATED [ChEBI:] synonym: "2,5-dimethylphenylamine" RELATED [ChemIDplus:] synonym: "2,5-xylidene" RELATED [ChemIDplus:] synonym: "2,5-xylidine" RELATED [ChEMBL:] synonym: "2-amino-1,4-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-amino-1,4-xylene" RELATED [ChemIDplus:] synonym: "2-amino-p-xylene" RELATED [ChEBI:] synonym: "5-methyl-o-toluidine" RELATED [NIST Chemistry WebBook:] synonym: "6-methyl-m-toluidine" RELATED [NIST Chemistry WebBook:] synonym: "C8H11N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VOWZNBNDMFLQGM-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "p-dimethylaniline" RELATED [ChemIDplus:] synonym: "p-xylidine" RELATED [ChemIDplus:] xref: Beilstein:2205178 "Beilstein Registry Number" xref: ChEMBL:17482318 "PubMed citation" xref: ChemIDplus:95-78-3 "CAS Registry Number" xref: DrugBank:DB02163 "DrugBank" xref: NIST Chemistry WebBook:95-78-3 "CAS Registry Number" xref: PDBeChem:XYD "PDBeChem" is_a: CHEBI:23806 ! dimethylaniline is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:51831 name: ATTO 635-4 def: "A dicarboximide that has formula C34H41ClN4O7." [] synonym: "9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=C4C=C3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 635 maleimide" RELATED [ChEBI:] synonym: "C34H41ClN4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H40N4O3.ClHO4/c1-22-21-33(2,3)38(15-8-9-30(39)35-14-16-37-31(40)12-13-32(37)41)29-20-28-24(18-26(22)29)17-23-10-11-25(36(6)7)19-27(23)34(28,4)5;2-1(3,4)5/h10-13,17-21H,8-9,14-16H2,1-7H3;(H,2,3,4,5)/fC34H41N4O3.ClO4/h35H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQYXUSAGGPTLMF-BHBPKZTACP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:51829 ! ATTO 635-2 [Term] id: CHEBI:51832 name: ATTO 635-7 def: "A thiabicycloalkane that has formula C43H61ClN6O7S." [] synonym: "9-(dimethylamino)-2,2,4,11,11-pentamethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=C4C=C3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "ATTO 635 biotin derivative" RELATED [ChEBI:] synonym: "C43H61ClN6O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C43H60N6O3S.ClHO4/c1-28-26-42(2,3)49(36-25-34-30(23-32(28)36)22-29-17-18-31(48(6)7)24-33(29)43(34,4)5)21-13-16-39(51)45-20-12-8-11-19-44-38(50)15-10-9-14-37-40-35(27-53-37)46-41(52)47-40;2-1(3,4)5/h17-18,22-26,35,37,40H,8-16,19-21,27H2,1-7H3,(H3-,44,45,46,47,50,51,52);(H,2,3,4,5)/fC43H61N6O3S.ClO4/h44-47H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VNVBFUFXPWMSGY-SJIFCYGXCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:38297 ! thiabicycloalkane relationship: has_functional_parent CHEBI:51829 ! ATTO 635-2 [Term] id: CHEBI:51833 name: beta-D-fructofuranosyl alpha-D-mannopyranoside def: "A glycosyl glycoside that has formula C12H22O11." [] synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-fructofuranosyl-alpha-D-mannopyranoside" RELATED [IUBMB:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24O10/c1-2-5-7(16)9(18)10(19)12(21-5)23-13(4-15)11(20)8(17)6(3-14)22-13/h5-12,14-20H,2-4H2,1H3/t5-,6-,7-,8-,9+,10+,11+,12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SPZBBERMIORPHS-PFPIBVPSBE" RELATED InChIKey [ChEBI:] synonym: "Mannosucrose" RELATED [ChemIDplus:] synonym: "mannosylfructose" RELATED [IUBMB:] xref: Beilstein:7977797 "Beilstein Registry Number" xref: ChemIDplus:79324-70-2 "CAS Registry Number" is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:51834 name: beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate def: "A disaccharide phosphate that has formula C12H23O14P." [] synonym: "6-O-phosphono-beta-D-fructofuranosyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-fructofuranosyl-alpha-D-mannopyranoside 6(F)-phosphate" RELATED [IUBMB:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25O13P/c1-2-5-7(15)9(17)10(18)12(24-5)26-13(4-14)11(19)8(16)6(25-13)3-23-27(20,21)22/h5-12,14-19H,2-4H2,1H3,(H2,20,21,22)/t5-,6-,7-,8-,9+,10+,11+,12-,13+/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QKBQRKDQLZZBOE-XVUKTINZDE" RELATED InChIKey [ChEBI:] synonym: "mannosucrose 6(F)-phosphate" RELATED [ChEBI:] synonym: "mannosylfructose 6(F)-phosphate" RELATED [ChEBI:] is_a: CHEBI:23843 ! disaccharide phosphate relationship: has_functional_parent CHEBI:51833 ! beta-D-fructofuranosyl alpha-D-mannopyranoside [Term] id: CHEBI:51835 name: microthecin def: "A metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis)." [] synonym: "2-hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FUJVJJBVXLPRQJ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "OCC1(O)OCC=CC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:6500287 "Beilstein Registry Number" is_a: CHEBI:37963 ! pyranone [Term] id: CHEBI:51836 name: 3,3'-biflaviolin def: "A ring assembly that has formula C20H10O10." [] synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetraone" RELATED [IUBMB:] synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthyl-1,1',4,4'-tetrone" RELATED [IUPAC:] synonym: "C20H10O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=NOKUEYSCIIGRDQ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C3=C(O)C(=O)c4cc(O)cc(O)c4C3=O" RELATED SMILES [ChEBI:] xref: Beilstein:6015968 "Beilstein Registry Number" is_a: CHEBI:36820 ! ring assembly relationship: has_functional_parent CHEBI:42646 ! flaviolin [Term] id: CHEBI:51837 name: 3,8'-biflaviolin def: "A ring assembly that has formula C20H10O10." [] synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetraone" RELATED [IUBMB:] synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthyl-1',4',5,8-tetrone" RELATED [IUPAC:] synonym: "C20H10O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOELZGXRYRWDSC-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)c3c(O)cc(O)c4C(=O)C=C(O)C(=O)c34" RELATED SMILES [ChEBI:] is_a: CHEBI:36820 ! ring assembly relationship: has_functional_parent CHEBI:42646 ! flaviolin [Term] id: CHEBI:51838 name: haloketone def: "A ketone containing a halo group." [] synonym: "halogenoketone" RELATED [ChEBI:] synonym: "halogenoketones" RELATED [ChEBI:] synonym: "haloketones" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone is_a: CHEBI:36684 ! organohalogen compound [Term] id: CHEBI:51839 name: alpha-haloketone def: "A haloketone in which the halogen and oxo substituents are on adjacent carbon atoms." [] synonym: "alpha-halogenoketone" RELATED [ChEBI:] synonym: "alpha-halogenoketones" RELATED [ChEBI:] synonym: "alpha-haloketones" RELATED [ChEBI:] is_a: CHEBI:51838 ! haloketone [Term] id: CHEBI:51840 name: chloroketone def: "A ketone containing a chloro substituent." [] synonym: "chloroketones" RELATED [ChEBI:] is_a: CHEBI:51838 ! haloketone [Term] id: CHEBI:51841 name: alpha-chloroketone def: "A chloroketone in which the chlorine and oxo substituents are on adjacent carbon atoms." [] synonym: "alpha-chloroketones" RELATED [ChEBI:] is_a: CHEBI:51839 ! alpha-haloketone is_a: CHEBI:51840 ! chloroketone [Term] id: CHEBI:518413 name: alverine def: "A tertiary amine having one ethyl two 3-phenylprop-1-yl groups attached to the nitrogen." [] synonym: "alverina" RELATED INN [DrugBank:] synonym: "alverine" RELATED INN [KEGG DRUG:] synonym: "alverinum" RELATED INN [DrugBank:] synonym: "Bis(gamma-phenylpropyl)ethylamine" RELATED [DrugBank:] synonym: "C20H27N" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Di(phenylpropyl)ethylamine" RELATED [DrugBank:] synonym: "InChI=1/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPFXAOWNKLFJDN-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N,N-Bis(3-phenylpropyl)ethylamine" RELATED [ChemIDplus:] synonym: "N-Ethyl-3,3'-diphenyldipropylamine" RELATED [DrugBank:] synonym: "N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Ethyl-N-(3-phenylpropyl)benzenepropanamine" RELATED [DrugBank:] synonym: "Phenopropamine" RELATED [DrugBank:] synonym: "Phenpropamine" RELATED [DrugBank:] xref: Beilstein:2856783 "Beilstein Registry Number" xref: ChemIDplus:150-59-4 "CAS Registry Number" xref: DrugBank:DB01616 "DrugBank" xref: KEGG DRUG:150-59-4 "CAS Registry Number" xref: KEGG DRUG:D07440 "KEGG DRUG" xref: NIST Chemistry WebBook:150-59-4 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:53784 ! antispasmodic drug [Term] id: CHEBI:51842 name: bromoketone def: "A ketone containing a bromo substituent." [] synonym: "bromoketones" RELATED [ChEBI:] is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:51838 ! haloketone [Term] id: CHEBI:51843 name: alpha-bromoketone def: "A bromoketone in which the bromine and oxo substituents are on adjacent carbon atoms." [] synonym: "alpha-bromoketones" RELATED [ChEBI:] is_a: CHEBI:51839 ! alpha-haloketone is_a: CHEBI:51842 ! bromoketone [Term] id: CHEBI:51844 name: 2-chloro-3',4'-dihydroxyacetophenone alt_id: CHEBI:269841 def: "An alpha-chloroketone that has formula C8H7ClO3." [] synonym: "2-chloro-1-(3,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7ClO3" RELATED FORMULA [ChemIDplus:] synonym: "chloromethyl 3,4-dihydroxyphenyl ketone" RELATED [ChEBI:] synonym: "InChI=1/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LWTJEJCZJFZKEL-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)C(=O)CCl" RELATED SMILES [ChEBI:] xref: ChemIDplus:99-40-1 "CAS Registry Number" is_a: CHEBI:22187 ! acetophenones is_a: CHEBI:51841 ! alpha-chloroketone [Term] id: CHEBI:51845 name: bromoacetone def: "An alpha-bromoketone that has formula C3H5BrO." [] synonym: "1-Bromo-2-propanone" RELATED [ChemIDplus:] synonym: "1-bromopropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetonyl bromide" RELATED [ChemIDplus:] synonym: "alpha-Bromoacetone" RELATED [NIST Chemistry WebBook:] synonym: "Bromomethyl methyl ketone" RELATED [ChemIDplus:] synonym: "C3H5BrO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5BrO/c1-3(5)2-4/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VQFAIAKCILWQPZ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Monobromoacetone" RELATED [ChemIDplus:] xref: Beilstein:741886 "Beilstein Registry Number" xref: ChemIDplus:598-31-2 "CAS Registry Number" xref: NIST Chemistry WebBook:598-31-2 "CAS Registry Number" is_a: CHEBI:51843 ! alpha-bromoketone relationship: has_functional_parent CHEBI:15347 ! acetone [Term] id: CHEBI:51846 name: phenacyl bromide alt_id: CHEBI:269757 def: "An alpha-bromoketone that has formula C8H7BrO." [] synonym: "2-bromo-1-phenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Bromoacetophenone" RELATED [ChemIDplus:] synonym: "alpha-Bromoacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "BrCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Bromomethyl phenyl ketone" RELATED [ChemIDplus:] synonym: "C8H7BrO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LIGACIXOYTUXAW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "omega-Bromoacetophenone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:606474 "Beilstein Registry Number" xref: ChemIDplus:70-11-1 "CAS Registry Number" xref: NIST Chemistry WebBook:70-11-1 "CAS Registry Number" is_a: CHEBI:22187 ! acetophenones is_a: CHEBI:51843 ! alpha-bromoketone [Term] id: CHEBI:51847 name: ketoester def: "A compound containing both ketone and ester functionalities." [] synonym: "keto ester" RELATED [ChEBI:] synonym: "keto-ester" RELATED [ChEBI:] synonym: "ketoesters" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone is_a: CHEBI:35701 ! ester [Term] id: CHEBI:51848 name: alpha-ketoester def: "A ketoester where the ketone and ester functionalities are on adjacent atoms." [] synonym: "alpha-keto ester" RELATED [ChEBI:] synonym: "alpha-keto-ester" RELATED [ChEBI:] synonym: "alpha-ketoesters" RELATED [ChEBI:] is_a: CHEBI:51847 ! ketoester [Term] id: CHEBI:51849 name: beta-ketoester def: "A ketoester where the ketone and ester functionalities are separated by a single carbon atom." [] synonym: "beta-keto ester" RELATED [ChEBI:] synonym: "beta-keto-ester" RELATED [ChEBI:] synonym: "beta-ketoesters" RELATED [ChEBI:] is_a: CHEBI:51847 ! ketoester [Term] id: CHEBI:51850 name: methyl pyruvate def: "An alpha-ketoester that has formula C4H6O3." [] synonym: "C4H6O3" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(5)4(6)7-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CWKLZLBVOJRSOM-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "methyl 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl 2-oxopropionate" RELATED [ChemIDplus:] synonym: "Methylglyoxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Pyruvic acid, methyl ester" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1361953 "Beilstein Registry Number" xref: ChemIDplus:600-22-6 "CAS Registry Number" xref: NIST Chemistry WebBook:600-22-6 "CAS Registry Number" is_a: CHEBI:36243 ! propanoate ester is_a: CHEBI:51848 ! alpha-ketoester relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:51851 name: ketonitrile def: "A compound containing both ketone and nitrile functionalities." [] synonym: "ketonitriles" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:51852 name: alpha-ketonitrile def: "A ketonitrile where the ketone and nitrile functionalities are on adjacent atoms." [] synonym: "alpha-ketonitriles" RELATED [ChEBI:] is_a: CHEBI:51851 ! ketonitrile [Term] id: CHEBI:51853 name: benzoyl cyanide def: "An alpha-ketonitrile that has formula C8H5NO." [] synonym: "alpha-oxo-alpha-tolunitrile" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Oxobenzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "Benzoyl nitrile" RELATED [ChemIDplus:] synonym: "C8H5NO" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJQBHOAJJGIPRH-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O=C(C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "oxo(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxo(phenyl)acetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "Phenylglyoxylonitrile" RELATED [ChemIDplus:] xref: Beilstein:1072101 "Beilstein Registry Number" xref: ChemIDplus:613-90-1 "CAS Registry Number" xref: NIST Chemistry WebBook:613-90-1 "CAS Registry Number" is_a: CHEBI:51852 ! alpha-ketonitrile relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:51854 name: beta-ketonitrile synonym: "beta-ketonitriles" RELATED [ChEBI:] is_a: CHEBI:51851 ! ketonitrile [Term] id: CHEBI:51855 name: benzoylacetonitrile def: "A beta-ketonitrile that has formula C9H7NO." [] synonym: "2-cyanoacetophenone" RELATED [ChemIDplus:] synonym: "3-oxo-3-phenylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl-3-ketopropionitrile" RELATED [ChemIDplus:] synonym: "alpha-cyanoacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "beta-oxobenzenepropanenitrile" RELATED [NIST Chemistry WebBook:] synonym: "beta-oxohydrocinnamonitrile" RELATED [NIST Chemistry WebBook:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "cyanomethyl phenyl ketone" RELATED [ChemIDplus:] synonym: "InChI=1/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJRCIQAMTAINCB-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "O=C(CC#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "omega-cyanoacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "phenacyl cyanide" RELATED [ChemIDplus:] xref: Beilstein:386745 "Beilstein Registry Number" xref: ChemIDplus:614-16-4 "CAS Registry Number" xref: NIST Chemistry WebBook:614-16-4 "CAS Registry Number" is_a: CHEBI:51854 ! beta-ketonitrile relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:51856 name: methylphenidate(1+) def: "A carboxylic ester that has formula C14H20NO2." [] synonym: "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20NO2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(C1CCCC[NH2+]1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1/fC14H20NO2/h15H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-HPKJQZRUCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: is_conjugate_acid_of CHEBI:6887 ! methylphenidate [Term] id: CHEBI:51857 name: methyl (S)-phenyl[(S)-piperidin-2-yl]acetate alt_id: CHEBI:156617 def: "A methylphenidate that has formula C14H19NO2." [] synonym: "[H][C@]1(CCCCN1)[C@@]([H])(C(=O)OC)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C14H19NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-STQMWFEEBX" RELATED InChIKey [ChEBI:] synonym: "methyl (2S)-phenyl[(2S)-piperidin-2-yl]acetate" RELATED [ChEBI:] xref: Beilstein:6116308 "Beilstein Registry Number" is_a: CHEBI:6887 ! methylphenidate relationship: is_enantiomer_of CHEBI:51860 ! methyl (R)-phenyl[(R)-piperidin-2-yl]acetate [Term] id: CHEBI:51858 name: 2-(4-fluorophenyl)-3-oxobutyronitrile def: "A beta-ketonitrile that has formula C10H8FNO." [] synonym: "2-(4-fluorophenyl)-3-oxobutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-fluorophenyl)acetoacetonitrile" RELATED [ChEBI:] synonym: "C10H8FNO" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C(C#N)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8FNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BASLPLDKFVWJLO-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:744678 "Beilstein Registry Number" xref: ChemIDplus:447-03-0 "CAS Registry Number" is_a: CHEBI:51854 ! beta-ketonitrile relationship: has_functional_parent CHEBI:51937 ! butyronitrile [Term] id: CHEBI:5186 name: fucoxanthin def: "A carotenoid ether that has formula C42H58O6." [] synonym: "(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one" RELATED [CBN:] synonym: "(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene" RELATED [ChemIDplus:] synonym: "(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "C42H58O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fucoxanthin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJWWTRQNNRNTPU-XJUZQKKNBP" RELATED InChIKey [ChEBI:] xref: Beilstein:6580822 "Beilstein Registry Number" xref: ChemIDplus:3351-86-8 "CAS Registry Number" xref: KEGG COMPOUND:3351-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C08596 "KEGG COMPOUND" is_a: CHEBI:35307 ! epoxycarotenol is_a: CHEBI:35329 ! carotenoid ether [Term] id: CHEBI:51860 name: methyl (R)-phenyl[(R)-piperidin-2-yl]acetate alt_id: CHEBI:157397 def: "A methylphenidate that has formula C14H19NO2." [] synonym: "[H][C@@]1(CCCCN1)[C@]([H])(C(=O)OC)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C14H19NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-CHWSQXEVBG" RELATED InChIKey [ChEBI:] synonym: "methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6116309 "Beilstein Registry Number" is_a: CHEBI:6887 ! methylphenidate relationship: is_enantiomer_of CHEBI:51857 ! methyl (S)-phenyl[(S)-piperidin-2-yl]acetate [Term] id: CHEBI:51861 name: methyl (S)-phenyl[(R)-piperidin-2-yl]acetate def: "A methylphenidate that has formula C14H19NO2." [] synonym: "[H][C@@]1(CCCCN1)[C@@]([H])(C(=O)OC)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C14H19NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-OLZOCXBDBE" RELATED InChIKey [ChEBI:] synonym: "methyl (2S)-phenyl[(2R)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6208211 "Beilstein Registry Number" is_a: CHEBI:6887 ! methylphenidate relationship: is_enantiomer_of CHEBI:51862 ! methyl (R)-phenyl[(S)-piperidin-2-yl]acetate [Term] id: CHEBI:51862 name: methyl (R)-phenyl[(S)-piperidin-2-yl]acetate def: "A methylphenidate that has formula C14H19NO2." [] synonym: "[H][C@]1(CCCCN1)[C@]([H])(C(=O)OC)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C14H19NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-QWHCGFSZBY" RELATED InChIKey [ChEBI:] synonym: "methyl (2R)-phenyl[(2S)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7974782 "Beilstein Registry Number" is_a: CHEBI:6887 ! methylphenidate relationship: is_enantiomer_of CHEBI:51861 ! methyl (S)-phenyl[(R)-piperidin-2-yl]acetate [Term] id: CHEBI:51863 name: azlocillin(1-) def: "A penicillinate anion that has formula C20H22N5O6S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N3CCNC3=O)c4ccccc4)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H22N5O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13+,16-/m1/s1/fC20H22N5O6S/h21-23H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JTWOMNBEOCYFNV-FJSTWPQZDK" RELATED InChIKey [ChEBI:] xref: Beilstein:5683653 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:2956 ! azlocillin [Term] id: CHEBI:51864 name: azlocillin sodium def: "An organic sodium salt that has formula C20H22N5NaO6S." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N3CCNC3=O)c4ccccc4)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "Azlin" RELATED BRAND_NAME [ChemIDplus:] synonym: "azlocillin sodium salt" RELATED [ChemIDplus:] synonym: "C20H22N5NaO6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1/fC20H22N5O6S.Na/h21-23H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=UVOCNBWUHNCKJM-YEGVLHFADG" RELATED InChIKey [ChEBI:] synonym: "monosodium azlocillin" RELATED [ChemIDplus:] synonym: "Securopen" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium azlocillin" RELATED [ChemIDplus:] xref: ChemIDplus:37091-65-9 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51863 ! azlocillin(1-) [Term] id: CHEBI:51865 name: azoxybenzene synonym: "(phenyl-NNO-azoxy)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diphenyldiazene 1-oxide" RELATED [NIST Chemistry WebBook:] synonym: "azoxybenzide" RELATED [ChemIDplus:] synonym: "Azoxybenzol" RELATED [ChemIDplus:] synonym: "C12H10N2O" RELATED FORMULA [ChEBI:] synonym: "diphenyldiazene 1-oxide" RELATED [ChemIDplus:] synonym: "diphenyldiazene oxide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:743984 "Beilstein Registry Number" xref: ChemIDplus:495-48-7 "CAS Registry Number" xref: NIST Chemistry WebBook:495-48-7 "CAS Registry Number" xref: Patent:DE228722 "Patent" is_a: CHEBI:37390 ! azoxy compound [Term] id: CHEBI:51866 name: trans-azoxybenzene def: "An azoxybenzene that has formula C12H10N2O." [] synonym: "[(Z)-NNO-azoxy]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]\\[N+](=N/c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C12H10N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=GAUZCKBSTZFWCT-YPKPFQOOBT" RELATED InChIKey [ChEBI:] xref: Beilstein:957552 "Beilstein Registry Number" is_a: CHEBI:51865 ! azoxybenzene [Term] id: CHEBI:51867 name: methyl ketone def: "A ketone of formula RC(=O)CH3 (R =/= H)." [] synonym: "methyl ketones" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:51868 name: cis-azoxybenzene def: "An azoxybenzene that has formula C12H10N2O." [] synonym: "[(E)-NNO-azoxy]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]\\[N+](=N\\c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C12H10N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=GAUZCKBSTZFWCT-BUHFOSPRBB" RELATED InChIKey [ChEBI:] xref: Beilstein:1841836 "Beilstein Registry Number" is_a: CHEBI:51865 ! azoxybenzene [Term] id: CHEBI:51869 name: alpha-diketone def: "A diketone that has its two ketone functionalities on adjacent atoms." [] synonym: "alpha-diketones" RELATED [ChEBI:] is_a: CHEBI:46640 ! diketone [Term] id: CHEBI:51870 name: boryl group def: "A univalent group of formula BRR' (where R or R' can be H) with the free valency at the boron atom." [] synonym: "boryl groups" RELATED [ChEBI:] synonym: "BR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:51871 name: sulfamides def: "Compounds where two amino groups are bound to an SO2 unit." [] is_a: CHEBI:38038 ! sulfuric amide [Term] id: CHEBI:51872 name: sulfamidate def: "A compound where an oxygen atom and an amino group are bound to an SO2 unit." [] synonym: "sulfamidates" RELATED [ChEBI:] is_a: CHEBI:33552 ! sulfonic acid derivative [Term] id: CHEBI:51873 name: methyl methylsulfamate def: "A sulfamidate that has formula C2H7NO3S." [] synonym: "C2H7NO3S" RELATED FORMULA [ChEBI:] synonym: "CNS(=O)(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7NO3S/c1-3-7(4,5)6-2/h3H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JKQMHZKUDMSMIW-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "methyl methylsulfamate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylsulfamic acid, methyl ester" RELATED [ChemIDplus:] xref: Beilstein:1853103 "Beilstein Registry Number" xref: ChemIDplus:26118-69-4 "CAS Registry Number" is_a: CHEBI:51872 ! sulfamidate [Term] id: CHEBI:51874 name: auramine def: "An aniline that has formula C17H21N3." [] synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline)" RELATED [ChemIDplus:] synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dimethylaminobenzophenonimide" RELATED [ChEBI:] synonym: "Apyonine auramine base" RELATED [ChemIDplus:] synonym: "Auramine (free base)" RELATED [ChemIDplus:] synonym: "Bis(p-dimethylaminophenyl)methyleneimine" RELATED [ChemIDplus:] synonym: "Brilliant Oil Yellow" RELATED [ChemIDplus:] synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JPIYZTWMUGTEHX-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Tetramethyl-p-diamino-imido-benzophenone" RELATED [ChemIDplus:] synonym: "Yellow pyoctanine" RELATED [ChemIDplus:] xref: Beilstein:2215338 "Beilstein Registry Number" xref: ChemIDplus:492-80-8 "CAS Registry Number" is_a: CHEBI:22562 ! anilines relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51875 name: p-nitrophenyl dimethylsulfamate def: "A sulfamidate that has formula C8H10N2O5S." [] synonym: "4-nitrophenyl dimethylsulfamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10N2O5S" RELATED FORMULA [ChEBI:] synonym: "CN(C)S(=O)(=O)Oc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ABMFUZRWANUQNU-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "p-Nitrophenyl dimethylsulphamate" RELATED [ChemIDplus:] xref: Beilstein:1985895 "Beilstein Registry Number" xref: ChemIDplus:1142-27-4 "CAS Registry Number" is_a: CHEBI:51872 ! sulfamidate [Term] id: CHEBI:51876 name: auramine hydrochloride def: "A hydrochloride that has formula C17H21N3." [] synonym: "(Tetramethyldiamino)diphenylketoimine hydrochloride" RELATED [ChemIDplus:] synonym: "1,1-Bis(p-dimethylaminophenyl)methylenimine hydrochloride" RELATED [ChEBI:] synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylamine), monohydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-Bis(dimethylamino)-benzhydrylidenimine hydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4:4'-Bis(dimethylamino)benzophenone-imine hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "Auramin" RELATED [ChemIDplus:] synonym: "Auramine Yellow" RELATED [ChemIDplus:] synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H/fC17H21N3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSCQDDRPFHTIRL-YNRKWPDDCL" RELATED InChIKey [ChEBI:] xref: Beilstein:4030061 "Beilstein Registry Number" xref: ChemIDplus:2465-27-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2465-27-2 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51874 ! auramine [Term] id: CHEBI:51877 name: bisindole def: "A compound containing two indole units." [] synonym: "bisindoles" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:51878 name: BoBo-1 def: "An organic iodide salt that has formula C41H54I4N6S2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c3sc4ccccc4[n+]3C)C=C1)c5sc6ccccc6[n+]5C" RELATED SMILES [ChEBI:] synonym: "C41H54I4N6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H54N6S2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4/fC41H54N6S2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TYBKADJAOBUHAD-QZWRJCLLCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52802 ! BoBo-1(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51879 name: bisindole alkaloid def: "An alkaloid containing a bisindole skeleton." [] synonym: "bisindole alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:51877 ! bisindole [Term] id: CHEBI:51880 name: asterriquinones def: "Compounds containing the asterriquinone skeleton." [] is_a: CHEBI:36141 ! quinone is_a: CHEBI:51879 ! bisindole alkaloid [Term] id: CHEBI:518807 name: ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alt_id: CHEBI:44298 is_a: CHEBI:48451 ! pyrimidinecarboxylate ester [Term] id: CHEBI:51881 name: asterriquinone def: "A member of the asterriquinones that has formula C32H30N2O4." [] synonym: "2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dihydroxy-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(C=C)n1cc(C2=C(O)C(=O)C(=C(O)C2=O)c3cn(c4ccccc34)C(C)(C)C=C)c5ccccc15" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H30N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h7-18,35,38H,1-2H2,3-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KMHWTYMNRHJTQG-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:732850 "Beilstein Registry Number" xref: ChemIDplus:60696-52-8 "CAS Registry Number" is_a: CHEBI:51880 ! asterriquinones [Term] id: CHEBI:51882 name: BoBo-3 def: "An organic iodide salt that has formula C45H58I4N6S2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c3sc4ccccc4[n+]3C)C=C1)=C([H])c5sc6ccccc6[n+]5C" RELATED SMILES [ChEBI:] synonym: "C45H58I4N6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H58N6S2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4/fC45H58N6S2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIZZRDIAIPYKJZ-HGCMDFJHCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52803 ! BoBo-3(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51883 name: asterriquinone dimethyl ether def: "An asterriquinone that has formula C34H34N2O4." [] synonym: "2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dimethoxy-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H34N2O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(C(=O)C(OC)=C(C1=O)c2cn(c3ccccc23)C(C)(C)C=C)c4cn(c5ccccc45)C(C)(C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N2O4/c1-9-33(3,4)35-19-23(21-15-11-13-17-25(21)35)27-29(37)32(40-8)28(30(38)31(27)39-7)24-20-36(34(5,6)10-2)26-18-14-12-16-22(24)26/h9-20H,1-2H2,3-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XXFUEPJMSRNLDG-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:734686 "Beilstein Registry Number" is_a: CHEBI:51880 ! asterriquinones [Term] id: CHEBI:51884 name: tetrahydroasterriquinone def: "An asterriquinone that has formula C32H34N2O4." [] synonym: "2,5-dihydroxy-3,6-bis[1-(2-methylbutan-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H34N2O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)n1cc(C2=C(O)C(=O)C(=C(O)C2=O)c3cn(c4ccccc34)C(C)(C)CC)c5ccccc15" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H34N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h9-18,35,38H,7-8H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OXRDUMBQGCRVSK-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:732697 "Beilstein Registry Number" is_a: CHEBI:51880 ! asterriquinones [Term] id: CHEBI:51885 name: BODIPY 630/650-X def: "A BODIPY dye that has formula C33H31BF2N4O6S." [] synonym: "(N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-{4-[2-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)ethenyl]phenoxy}acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(((4,4-difluoro-5-(2-thienyl)-4-bora-3a,4a-diaza-s- indacene-3-yl)styryloxy)acetyl)aminohexanoic acid" RELATED [ChEBI:] synonym: "[H]C(=C([H])C1=[N+]2C(C=C1)=Cc3ccc(-c4cccs4)n3[B-]2(F)F)c5ccc(OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O)cc5" RELATED SMILES [ChEBI:] synonym: "C33H31BF2N4O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H31BF2N4O6S/c35-34(36)38-24(11-12-25(38)21-26-13-16-28(39(26)34)29-5-4-20-47-29)10-7-23-8-14-27(15-9-23)45-22-30(41)37-19-3-1-2-6-33(44)46-40-31(42)17-18-32(40)43/h4-5,7-16,20-21H,1-3,6,17-19,22H2,(H,37,41)/f/h37H" RELATED InChI [ChEBI:] synonym: "InChIKey=TZBGLTNFAMQEEZ-YLHGWYNBCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51886 name: BODIPY FL def: "A BODIPY dye that has formula C14H15BF2N2O2." [] synonym: "(3-{5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid" RELATED [ChEBI:] synonym: "C14H15BF2N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)n2c1C=C3C=CC(CCC(O)=O)=[N+]3[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJDJEJIINKBPHY-UYBDAZJACE" RELATED InChIKey [ChEBI:] xref: Beilstein:9347491 "Beilstein Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51887 name: BODIPY FL-X def: "A BODIPY dye that has formula C24H29BF2N4O5." [] synonym: "6-((4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C24H29BF2N4O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)n2c1C=C3C=CC(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)=[N+]3[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H29BF2N4O5/c1-16-14-17(2)29-20(16)15-19-8-7-18(30(19)25(29,26)27)9-10-21(32)28-13-5-3-4-6-24(35)36-31-22(33)11-12-23(31)34/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,28,32)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWACOFBGFAKYPF-LBOYIXSDCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51888 name: cyanoacetate ester def: "An ester of cyanoacetic acid." [] synonym: "cyanoacetate" RELATED [ChEBI:] synonym: "cyanoacetate esters" RELATED [ChEBI:] synonym: "cyanoacetates" RELATED [ChEBI:] is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:51889 ! cyanoacetic acid [Term] id: CHEBI:51889 name: cyanoacetic acid synonym: "InChI=1/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLIREBYILWEBDM-JSWHHWTPCK" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC#N" RELATED SMILES [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:51890 name: alpha-substituted cyanoacetate ester def: "An ester of cyanoacetic acid in which the C bonded to the cyano group is substituted." [] synonym: "alpha-cyanoacetates" RELATED [ChEBI:] synonym: "alpha-substituted cyanoacetate esters" RELATED [ChEBI:] is_a: CHEBI:51888 ! cyanoacetate ester [Term] id: CHEBI:51891 name: BODIPY TMR-X def: "A BODIPY dye that has formula C31H35BF2N4O6." [] synonym: "6-((4,4-difluoro-1,3-dimethyl-5-(4-methoxyphenyl)-4- bora-3a,4a-diaza-s-indacene-2-propionyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "[N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(2-{[5-(4-methoxyphenyl)-1H-pyrrol-2-yl-kappaN]methylene}-3,5-dimethyl-2H-pyrrol-4-yl-kappaN)propanamidato](difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H35BF2N4O6" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c2ccc3C=C4C(C)=C(CCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C(C)=[N+]4[B-](F)(F)n23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H35BF2N4O6/c1-20-25(13-15-28(39)35-18-6-4-5-7-31(42)44-38-29(40)16-17-30(38)41)21(2)36-27(20)19-23-10-14-26(37(23)32(36,33)34)22-8-11-24(43-3)12-9-22/h8-12,14,19H,4-7,13,15-18H2,1-3H3,(H,35,39)/f/h35H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRDQURHVJJVDRY-CSKMVECVCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51892 name: BODIPY TR-X def: "A BODIPY dye that has formula C31H29BF2N4O6S." [] synonym: "(N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)phenoxy]acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(((4-(4,4-difluoro-5-(2-thienyl)-4-bora-3a,4a-diaza-s-indacene-3-yl)phenoxy)acetyl)amino)hexanoic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "C31H29BF2N4O6S" RELATED FORMULA [ChEBI:] synonym: "F[B-]1(F)n2c(ccc2-c3cccs3)C=C4C=CC(c5ccc(OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O)cc5)=[N+]14" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)/f/h35H" RELATED InChI [ChEBI:] synonym: "InChIKey=NCYPKNAEMUYMBG-CSKMVECVCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:51123 ! BODIPY dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51893 name: BODIPY 650/665-X def: "A BODIPY dye that has formula C33H32BF2N5O6." [] synonym: "(2-[4-(2-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN~1~)methylene]-2H-pyrrol-5-yl-kappaN}ethenyl)phenoxy]-N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}acetamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(((4,4-difluoro-5-(2-pyrrolyl)-4-bora-3a,4a-diaza-s-indacene-3-yl)styryloxy)acetyl)aminohexanoic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "[H]C(=C([H])C1=[N+]2C(C=C1)=Cc3ccc(-c4ccc[nH]4)n3[B-]2(F)F)c5ccc(OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O)cc5" RELATED SMILES [ChEBI:] synonym: "C33H32BF2N5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)/f/h38H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDXXFTJLAKSQSR-GLAYEKRECH" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51895 name: C3-thiacarbocyanine alt_id: CHEBI:228313 def: "A benzothiazole that has formula C21H21IN2S2." [] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC" RELATED SMILES [ChEBI:] synonym: "C21H21IN2S2" RELATED FORMULA [ChEBI:] synonym: "C3-Thiacyanine Dye" RELATED [ChEBI:] synonym: "InChI=1/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1/fC21H21N2S2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZBILKJHDPEENF-SVCXMFQCCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:37960 ! cyanine dye relationship: has_part CHEBI:52806 ! C3-thiacarbocyanine cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51896 name: C545T def: "A 7-aminocoumarin that has formula C26H26N2O2S." [] synonym: "10-(1,3-benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H26N2O2S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCN2CCC(C)(C)c3c4OC(=O)C(=Cc4cc1c23)c5nc6ccccc6s5" RELATED SMILES [ChEBI:] synonym: "Coumarin 545T" RELATED [ChEBI:] synonym: "InChI=1/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MSDMPJCOOXURQD-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Patent:US6727362 "Patent" is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51897 name: carbenicillin(2-) alt_id: CHEBI:606577 def: "A penicillinate anion that has formula C17H16N2O6S." [] synonym: "(2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H16N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-2/t9?,10-,11+,14-/m1/s1/fC17H16N2O6S/h18H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FPPNZSSZRUTDAP-OUVOMOGVDE" RELATED InChIKey [ChEBI:] xref: Beilstein:5394984 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:3393 ! carbenicillin [Term] id: CHEBI:51898 name: C5-indocyanine def: "A C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C3=[N+](CC)c4ccccc4C3(C)C" RELATED SMILES [ChEBI:] synonym: "C29H35N2.I" RELATED FORMULA [ChEBI:] synonym: "C5_DI (C5-di-indolenine)" RELATED [ChEBI:] synonym: "InChI=1/C29H35N2.HI/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2;/h9-21H,7-8H2,1-6H3;1H/q+1;/p-1/fC29H35N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWHSKYHCPUDDMY-AQPSHFFMCY" RELATED InChIKey [ChEBI:] synonym: "Indodicarbocyanine (C5)dye" RELATED [ChEBI:] is_a: CHEBI:37989 ! Cy5 dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52807 ! C5-indocyanine cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51899 name: C5-oxacyanine alt_id: CHEBI:228274 def: "A 1,3-benzoxazole that has formula C23H23IN2O2." [] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C23H23IN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H23N2O2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1/fC23H23N2O2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CLDZYSUDOQXJOU-IADJIDLYCT" RELATED InChIKey [ChEBI:] synonym: "Oxadicarbocyanine (C5) dye" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt is_a: CHEBI:51548 ! 1,3-benzoxazoles relationship: has_part CHEBI:52805 ! C5-oxacyanine cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51901 name: C7-indocyanine def: "A C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C31H37IN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H37N2.HI/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2;/h9-23H,7-8H2,1-6H3;1H/q+1;/p-1/fC31H37N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOCQTYXDGSDJGM-AXOCBTPPCV" RELATED InChIKey [ChEBI:] synonym: "Indotricarbocyanine (C7) dye" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52813 ! C7-indocyanine cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51902 name: C7-oxacyanine def: "A C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C25H25IN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H25N2O2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1/fC25H25N2O2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZLDSPSTABQEQP-JRBXXZIFCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt is_a: CHEBI:51548 ! 1,3-benzoxazoles relationship: has_part CHEBI:52814 ! C7-oxacyanine cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51903 name: calcein def: "A xanthene dye that has formula C30H26N2O13." [] synonym: "2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein" RELATED [ChemIDplus:] synonym: "C30H26N2O13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/f/h35,37,39,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEGAKNSWVGKMLS-BMKVMRMTCT" RELATED InChIKey [ChEBI:] synonym: "N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)" RELATED [ChemIDplus:] synonym: "OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C24OC(=O)c5ccccc45)cc1O" RELATED SMILES [ChEBI:] synonym: "oftasceina" RELATED INN [WHO MedNet:] synonym: "oftasceine" RELATED INN [WHO MedNet:] synonym: "oftasceinum" RELATED INN [WHO MedNet:] xref: ChemIDplus:1461-15-0 "CAS Registry Number" is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:37915 ! fluoran relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51905 name: calcein red-orange def: "A BODIPY dye-based amide conjugate." [] synonym: "[(acetyloxy)methyl N(2),N(2)-bis{2-[(acetyloxy)methoxy]-2-oxoethyl}-N(6)-(3-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN(1))methylidene]-2H-pyrrol-5-yl-kappaN}propanoyl)lysinatato](difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H42BF2N5O13" RELATED FORMULA [ChEBI:] synonym: "Calcein R-O" RELATED [ChEBI:] synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc3ccc(-c4ccc[nH]4)n3[B-]2(F)F)C(=O)OCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H42BF2N5O13/c1-23(44)51-20-54-33(48)18-41(19-34(49)55-21-52-24(2)45)31(35(50)56-22-53-25(3)46)8-4-5-15-40-32(47)14-12-26-9-10-27-17-28-11-13-30(29-7-6-16-39-29)43(28)36(37,38)42(26)27/h6-7,9-11,13,16-17,31,39H,4-5,8,12,14-15,18-22H2,1-3H3,(H,40,47)/f/h40H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFHBUNFOPLJWOX-JGQOHXQGCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51906 name: carfecillin(1-) def: "A penicillinate anion that has formula C23H21N2O6S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C23H21N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-1/t15?,16-,17+,20-/m1/s1/fC23H21N2O6S/h24H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZDASSHFKWDBBU-LJJGAOLDDD" RELATED InChIKey [ChEBI:] xref: Beilstein:5406126 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:3414 ! carfecillin [Term] id: CHEBI:51907 name: dansyl chloride def: "An aminonaphthalene that has formula C12H12ClNO2S." [] synonym: "1-chlorosulfonyl-5-dimethylaminonaphthalene" RELATED [ChemIDplus:] synonym: "1-dimethylaminonaphthalene-5-sulfonyl chloride" RELATED [ChemIDplus:] synonym: "5-(dimethylamino)-1-naphthalenesulfonyl chloride" RELATED [ChemIDplus:] synonym: "5-(dimethylamino)naphthalene-1-sulfonyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dimethylaminonaphthalene-1-sulphonyl chloride" RELATED [ChemIDplus:] synonym: "C12H12ClNO2S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "DNS chloride" RELATED [ChemIDplus:] synonym: "InChI=1/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPDXVDYUQZHFPV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2217205 "Beilstein Registry Number" xref: ChemIDplus:605-65-2 "CAS Registry Number" xref: Gmelin:535473 "Gmelin Registry Number" is_a: CHEBI:38034 ! aminonaphthalene [Term] id: CHEBI:51908 name: dansyl group synonym: "[5-(dimethylamino)-1-naphthyl](dioxido)-lambda(6)-sulfanyl" RELATED [IUPAC:] synonym: "[5-(dimethylamino)naphthalen-1-yl](dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:51100 ! sulfonyl groups relationship: is_substituent_group_from CHEBI:51907 ! dansyl chloride [Term] id: CHEBI:51909 name: 2-propionyl-6-dimethylaminonaphthalene def: "A 2-acyl-6-dimethylaminonaphthalene that has formula C15H17NO." [] synonym: "1-(6-(dimethylamino)-2-naphthalenyl)-1-propanone" RELATED [ChemIDplus:] synonym: "1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-propionyl-2-dimethylaminonaphthalene" RELATED [ChemIDplus:] synonym: "C15H17NO" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)c1ccc2cc(ccc2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MPPQGYCZBNURDG-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "PRODAN" RELATED [ChEBI:] xref: Beilstein:2723587 "Beilstein Registry Number" xref: ChemIDplus:70504-01-7 "CAS Registry Number" is_a: CHEBI:51910 ! 2-acyl-6-dimethylaminonaphthalene [Term] id: CHEBI:51910 name: 2-acyl-6-dimethylaminonaphthalene def: "A naphthalene with an acyl group at poition 2 and an amino function (either substituted or unsubstituted) at poition 6." [] synonym: "2-dimethylamino-6-acylnaphthalene" RELATED [ChEBI:] synonym: "2-dimethylamino-6-acylnaphthalenes" RELATED [ChEBI:] synonym: "6-dimethylamino-2-acylnaphthalene" RELATED [ChEBI:] synonym: "CN(C)c1ccc2cc(ccc2c1)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38034 ! aminonaphthalene [Term] id: CHEBI:51911 name: 6-dimethylamino-2-naphthoyl group synonym: "6-(dimethylamino)-2-naphthoyl" RELATED [ChEBI:] synonym: "[6-(dimethylamino)naphthalen-2-yl]carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group is_a: CHEBI:52675 ! 2-naphthoyl group relationship: is_substituent_group_from CHEBI:51912 ! 6-dimethylamino-2-naphthoic acid [Term] id: CHEBI:51912 name: 6-dimethylamino-2-naphthoic acid def: "An aminonaphthalene that has formula C13H13NO2." [] synonym: "6-(dimethylamino)-2-naphthoic acid" RELATED [IUPAC:] synonym: "6-(dimethylamino)naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H13NO2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2cc(ccc2c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H13NO2/c1-14(2)12-6-5-9-7-11(13(15)16)4-3-10(9)8-12/h3-8H,1-2H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAPBBTYSMWBVPM-YAQRNVERCU" RELATED InChIKey [ChEBI:] xref: Beilstein:2805490 "Beilstein Registry Number" is_a: CHEBI:38034 ! aminonaphthalene relationship: has_functional_parent CHEBI:36106 ! 2-naphthoic acid [Term] id: CHEBI:51913 name: Goe 6976 alt_id: CHEBI:192744 def: "An organic heterohexacyclic compound that has formula C24H18N4O." [] synonym: "12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrolo[3,4-c]carbazole" RELATED [ChEBI:] synonym: "3-(13-methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H18N4O" RELATED FORMULA [ChemIDplus:] synonym: "Cn1c2ccccc2c3c4C(=O)NCc4c5c6ccccc6n(CCC#N)c5c13" RELATED SMILES [ChEBI:] synonym: "Go 6976" RELATED [ChEBI:] synonym: "Go-6976" RELATED [ChemIDplus:] synonym: "GO6976" RELATED [ChEBI:] synonym: "InChI=1/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWVYILCFSYNJHF-HXTKINSTCM" RELATED InChIKey [ChEBI:] xref: Beilstein:8588138 "Beilstein Registry Number" xref: ChemIDplus:136194-77-9 "CAS Registry Number" is_a: CHEBI:51914 ! organic heterohexacyclic compound is_a: CHEBI:51915 ! indolocarbazole relationship: has_role CHEBI:37700 ! protein kinase C inhibitor [Term] id: CHEBI:51914 name: organic heterohexacyclic compound synonym: "organic heterohexacyclic compounds" RELATED [ChEBI:] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:51915 name: indolocarbazole def: "Compounds based upon an indolo[2,3-a]carbazole skeleton." [] synonym: "indolocarbazoles" RELATED [ChEBI:] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:51916 name: indolo[2,3-a]carbazole is_a: CHEBI:51915 ! indolocarbazole [Term] id: CHEBI:51917 name: formamidines def: "Amidines with the general formula R(1)N=CHNR(2)R(3) (R(1), R(2), R(3) can be H)." [] synonym: "[H]C(=N[*])N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35359 ! carboxamidine [Term] id: CHEBI:51918 name: nafcillin(1-) def: "A penicillinate anion that has formula C21H21N2O5S." [] synonym: "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(OCC)ccc4ccccc34)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C21H21N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1/fC21H21N2O5S/h22H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPXLMGHLHQJAGZ-XXXJOYAQDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4279301 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:7447 ! nafcillin [Term] id: CHEBI:51919 name: nafcillin sodium monohydrate def: "A hydrate that has formula C21H21N2NaO5S." [] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(OCC)ccc4ccccc34)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C21H21N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1/fC21H21N2O5S.Na.H2O/h22H;;/q-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=OCXSDHJRMYFTMA-XXKZXVCODG" RELATED InChIKey [ChEBI:] synonym: "monohydrate of sodium salt of 6-(2-ethoxy-1-naphthamido)penicillanic acid" RELATED [Patent:] synonym: "Nafcil" RELATED BRAND_NAME [ChemIDplus:] synonym: "nafcillin sodium hydrate" RELATED [ChemIDplus:] synonym: "Nallpen" RELATED BRAND_NAME [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "sodium 6beta-[(2-ethoxy-1-naphthoyl)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Unipen" RELATED BRAND_NAME [ChemIDplus:] synonym: "Wy 3277" RELATED [ChemIDplus:] xref: Beilstein:11001487 "Beilstein Registry Number" xref: ChemIDplus:7177-50-6 "CAS Registry Number" xref: Patent:US3506645 "Patent" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:7448 ! nafcillin sodium [Term] id: CHEBI:519197 name: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine alt_id: CHEBI:47188 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:48587 ! piperidinylimidazole [Term] id: CHEBI:51921 name: heptadienal is_a: CHEBI:51688 ! enal [Term] id: CHEBI:51922 name: (E,E)-7-hydroxy-6-methylhepta-3,5-dienal def: "A heptadienal that has formula C8H12O2." [] synonym: "(3E,5E)-7-hydroxy-6-methylhepta-3,5-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-6-methylhepta-3,5-dienal" RELATED [IUBMB:] synonym: "C/C(CO)=C\\C=C\\CC=O" RELATED SMILES [ChEBI:] synonym: "C8H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHCEGTLUXZRX-YNRRLODABM" RELATED InChIKey [ChEBI:] is_a: CHEBI:51921 ! heptadienal [Term] id: CHEBI:51923 name: calcium crimson def: "An arenesulfonate that has formula C65H69N5O24S2." [] synonym: "5-[(4-{bis[(acetoxymethoxy)carbonyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}phenoxy)ethoxy]phenyl)sulfamoyl]-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C65H69N5O24S2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc2cc(NS(=O)(=O)c3ccc(c(c3)S([O-])(=O)=O)C4=C5C=C6CCC[N+]7=C6C(CCC7)=C5Oc8c9CCCN%10CCCc(cc48)c9%10)ccc2N(C(=O)OCOC(C)=O)C(=O)OCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C63H65N5O24S2/c1-37(69)84-33-88-55(73)31-67(32-56(74)89-34-85-38(2)70)50-15-5-6-16-52(50)82-25-26-83-53-29-43(17-20-51(53)68(62(75)90-35-86-39(3)71)63(76)91-36-87-40(4)72)64-93(77,78)44-18-19-45(54(30-44)94(79,80)81)57-48-27-41-11-7-21-65-23-9-13-46(58(41)65)60(48)92-61-47-14-10-24-66-22-8-12-42(59(47)66)28-49(57)61/h5-6,15-20,27-30,64H,7-14,21-26,31-36H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DSURMLDVPBQAQM-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:138067-54-6 "CAS Registry Number" is_a: CHEBI:22713 ! arenesulfonate relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51924 name: ethyl 2-cyanoacetoacetate def: "An alpha-substituted cyanoacetate ester that has formula C7H9NO3." [] synonym: "2-cyanoacetoacetic acid ethyl ester" RELATED [ChEBI:] synonym: "C7H9NO3" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C(C#N)C(C)=O" RELATED SMILES [ChEBI:] synonym: "ethyl 2-cyano-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl alpha-cyanoacetoacetate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NWOKVFOTWMZMHL-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:1770897 "Beilstein Registry Number" xref: ChemIDplus:634-55-9 "CAS Registry Number" xref: NIST Chemistry WebBook:634-55-9 "CAS Registry Number" is_a: CHEBI:51890 ! alpha-substituted cyanoacetate ester [Term] id: CHEBI:51925 name: ethyl 2-cyanopropionate def: "An alpha-substituted cyanoacetate ester that has formula C6H9NO2." [] synonym: "2-cyanopropanoic acid ethyl ester" RELATED [ChEBI:] synonym: "2-cyanopropionic acid ethyl ester" RELATED [ChEBI:] synonym: "C6H9NO2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C(C)C#N" RELATED SMILES [ChEBI:] synonym: "ethyl 2-cyanopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MIHRVXYXORIINI-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:385891 "Beilstein Registry Number" xref: ChemIDplus:1572-99-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1572-99-2 "CAS Registry Number" is_a: CHEBI:51890 ! alpha-substituted cyanoacetate ester [Term] id: CHEBI:51926 name: ethyl phenylcyanoacetate synonym: "CCOC(=O)C(C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SXIRJEDGTAKGKU-UHFFFAOYAS" RELATED InChIKey [ChEBI:] is_a: CHEBI:51890 ! alpha-substituted cyanoacetate ester [Term] id: CHEBI:51927 name: alkyl cyanoacetate ester def: "An ester of cyanoacetic acid with the general formula N#C-CR(1)R(2)-C(=O)OR(3) where R(3) is an alkyl group." [] synonym: "alkyl cyanoacetate esters" RELATED [ChEBI:] synonym: "alkyl cyanoacetates" RELATED [ChEBI:] is_a: CHEBI:51888 ! cyanoacetate ester [Term] id: CHEBI:51928 name: methyl cyanoacetate def: "An alkyl cyanoacetate ester that has formula C4H5NO2." [] synonym: "2-cyanoacetic acid, methyl ester" RELATED [ChemIDplus:] synonym: "C4H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)CC#N" RELATED SMILES [ChEBI:] synonym: "Cyanoacetic acid methyl ester" RELATED [ChemIDplus:] synonym: "InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ANGDWNBGPBMQHW-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Malonic methyl ester nitrile" RELATED [NIST Chemistry WebBook:] synonym: "methyl cyanoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl cyanoethanoate" RELATED [ChemIDplus:] xref: Beilstein:773945 "Beilstein Registry Number" xref: ChemIDplus:105-34-0 "CAS Registry Number" xref: NIST Chemistry WebBook:105-34-0 "CAS Registry Number" is_a: CHEBI:51927 ! alkyl cyanoacetate ester [Term] id: CHEBI:51929 name: arylacetylene def: "An acetylene with the general formula R(1)-C#C-R(2) where at least one of R(1) or R(2) is an aryl group." [] synonym: "aryl acetylene" RELATED [ChEBI:] synonym: "aryl acetylenes" RELATED [ChEBI:] synonym: "aryl-acetylene" RELATED [ChEBI:] synonym: "aryl-acetylenes" RELATED [ChEBI:] synonym: "arylacetylenes" RELATED [ChEBI:] is_a: CHEBI:33644 ! acetylenes [Term] id: CHEBI:51931 name: N-benzylacetamides def: "Amides based on a skeleton with the general formula RNHC=OCH(3) where R is a benzyl or substituted-benzyl group." [] synonym: "benzyl acetamides" RELATED [ChEBI:] synonym: "benzyl-acetamides" RELATED [ChEBI:] synonym: "benzylacetamides" RELATED [ChEBI:] is_a: CHEBI:22160 ! acetamides [Term] id: CHEBI:51932 name: cascade blue def: "An aminonaphthalene that has formula C33H40N3." [] synonym: "C33H40N3" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc(cc2ccccc12)C(c3ccc(cc3)N(CC)CC)=C4C=C\\C(C=C4)=[N+](/CC)CC" RELATED SMILES [ChEBI:] synonym: "CI Pigment Blue 1" RELATED [ChEBI:] synonym: "InChI=1/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZPLANDPABRVHX-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "N-(4-{[4-(diethylamino)phenyl][4-(ethylamino)-2-naphthyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1325-87-7 "CAS Registry Number" is_a: CHEBI:38034 ! aminonaphthalene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51934 name: CBQCA reagent def: "A benzoic acid that has formula C18H11NO4." [] synonym: "3-(4-Carboxybenzoyl)-2-quinolinecarboxaldehyde" RELATED [ChemIDplus:] synonym: "3-(4-Carboxybenzoyl)quinoline-2-carboxaldehyde" RELATED [ChEBI:] synonym: "4-[(2-formyl-3-quinolinyl)carbonyl]-benzoic acid" RELATED [ChEBI:] synonym: "4-[(2-formylquinolin-3-yl)carbonyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1nc2ccccc2cc1C(=O)c3ccc(cc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H11NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H11NO4/c20-10-16-14(9-13-3-1-2-4-15(13)19-16)17(21)11-5-7-12(8-6-11)18(22)23/h1-10H,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=MWNLTKCQHFZFHN-QWOVJGMICC" RELATED InChIKey [ChEBI:] xref: Beilstein:4354933 "Beilstein Registry Number" xref: ChemIDplus:131124-59-9 "CAS Registry Number" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:26513 ! quinolines relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51935 name: BODIPY TR methyl ester def: "A BODIPY dye that has formula C22H17BF2N2O3S." [] synonym: "C22H17BF2N2O3S" RELATED FORMULA [ChEBI:] synonym: "CellTrace BODIPY TR methyl ester" RELATED [ChEBI:] synonym: "COC(=O)COc1ccc(cc1)C2=[N+]3C(C=C2)=Cc4ccc(-c5cccs5)n4[B-]3(F)F" RELATED SMILES [ChEBI:] synonym: "difluoro{methyl [4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)phenoxy]acetatato}boron" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C22H17BF2N2O3S/c1-29-22(28)14-30-18-8-4-15(5-9-18)19-10-6-16-13-17-7-11-20(21-3-2-12-31-21)27(17)23(24,25)26(16)19/h2-13H,14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HQMDVGPFFTVIIE-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51936 name: cellTracker violet BMQC def: "An organobromine compound that has formula C16H16BrNO2." [] synonym: "2,3,6,7-tetrahydro-9-bromomethyl-1H,5H-quinolizino(9,1-gh)coumarin" RELATED [ChEBI:] synonym: "9-(bromomethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "BrCC1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "C16H16BrNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H16BrNO2/c17-9-11-8-14(19)20-16-12-4-2-6-18-5-1-3-10(15(12)18)7-13(11)16/h7-8H,1-6,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUCQXFOKBWJOHN-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:37141 ! organobromine compound relationship: has_parent_hydride CHEBI:51774 ! coumarin 480 relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51937 name: butyronitrile def: "A nitrile that has formula C4H7N." [] synonym: "1-Cyanopropane" RELATED [ChemIDplus:] synonym: "butanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Butyric acid nitrile" RELATED [ChemIDplus:] synonym: "C4H7N" RELATED FORMULA [ChemIDplus:] synonym: "CCCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVNRLNFWIYMESJ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "n-Propyl cyanide" RELATED [ChEBI:] synonym: "Propyl cyanide" RELATED [ChEBI:] xref: Beilstein:1361452 "Beilstein Registry Number" xref: ChemIDplus:109-74-0 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:51938 name: coumarin 460 alt_id: CHEBI:234361 def: "A 7-aminocoumarin that has formula C14H17NO2." [] synonym: "4-Methyl-7-(diethylamino)coumarin" RELATED [ChemIDplus:] synonym: "7-(diethylamino)-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1ccc2C(C)=CC(=O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "Coumarin 1" RELATED [ChEBI:] synonym: "Coumarin 47" RELATED [ChEBI:] synonym: "InChI=1/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AFYCEAFSNDLKSX-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:193303 "Beilstein Registry Number" xref: ChemIDplus:91-44-1 "CAS Registry Number" xref: NIST Chemistry WebBook:91-44-1 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51939 name: coumarin 30 def: "A 7-aminocoumarin that has formula C21H21N3O2." [] synonym: "7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2-benzopyrone" RELATED [ChemIDplus:] synonym: "7-(diethylamino)-4-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21N3O2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1ccc2c(OC(=O)C=C2c3nc4ccccc4n3C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H21N3O2/c1-4-24(5-2)14-10-11-15-16(13-20(25)26-19(15)12-14)21-22-17-8-6-7-9-18(17)23(21)3/h6-13H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JRUYYVYCSJCVMP-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:1088488 "Beilstein Registry Number" xref: ChemIDplus:41044-12-6 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51940 name: coumarin 504 def: "A 7-aminocoumarin that has formula C18H19NO4." [] synonym: "C18H19NO4" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34" RELATED SMILES [ChEBI:] synonym: "Coumarin 314" RELATED [ChEBI:] synonym: "ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VMJKUPWQKZFFCX-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:5123844 "Beilstein Registry Number" xref: ChemIDplus:55804-66-5 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51941 name: coumarin 343 def: "A 7-aminocoumarin that has formula C16H15NO4." [] synonym: "11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15NO4" RELATED FORMULA [ChEBI:] synonym: "Coumarin 519" RELATED [ChEBI:] synonym: "InChI=1/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCDCNGXPPGQERR-GPQMBLKYCV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34" RELATED SMILES [ChEBI:] xref: Beilstein:5104911 "Beilstein Registry Number" xref: ChemIDplus:55804-65-4 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51942 name: coumarin 6 alt_id: CHEBI:457321 def: "A 7-aminocoumarin that has formula C20H18N2O2S." [] synonym: "2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)-" RELATED [ChemIDplus:] synonym: "3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18N2O2S" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4ccccc4s3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VBVAVBCYMYWNOU-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:1085798 "Beilstein Registry Number" xref: ChemIDplus:38215-36-0 "CAS Registry Number" is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51943 name: cresyl violet perchlorate def: "An organic perchlorate salt that has formula C16H11N3O.HClO4." [] synonym: "5,9-diaminobenzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "Benzo(a)phenoxazin-7-ium, 5,9-diamino-, perchlorate (1:1)" RELATED [ChemIDplus:] synonym: "C16H11N3O.HClO4" RELATED FORMULA [ChEBI:] synonym: "C16H12ClN3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H12N3O.ClHO4/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;2-1(3,4)5/h1-8H,17-18H2;(H,2,3,4,5)/q+1;/p-1/fC16H12N3O.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RFCOMIQECDVVNK-MOIXQKCPCH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:41830-80-2 "CAS Registry Number" is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52815 ! cresyl violet relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51944 name: DY-615 def: "An oxonium betaine that has formula C32H38N2O6S." [] synonym: "2-[3-(7-amino-2-tert-butyl-4H-chromen-4-ylidene)prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-(7-amino-2-tert-butylchromenium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C3N(CCCCCC(O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C32H38N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H38N2O6S/c1-31(2,3)29-18-21(24-15-13-22(33)19-27(24)40-29)10-9-11-28-32(4,5)25-20-23(41(37,38)39)14-16-26(25)34(28)17-8-6-7-12-30(35)36/h9-11,13-16,18-20H,6-8,12,17,33H2,1-5H3,(H-,35,36,37,38,39)/f/h35H" RELATED InChI [ChEBI:] synonym: "InChIKey=YEDORPQPNSDCLJ-CSKMVECVCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51945 name: DY-630 def: "An oxonium betaine that has formula C36H46N2O6S." [] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C3N(CCCCCC(O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H46N2O6S/c1-8-37(9-2)26-17-19-28-25(22-33(35(3,4)5)44-31(28)23-26)14-13-15-32-36(6,7)29-24-27(45(41,42)43)18-20-30(29)38(32)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)/f/h39H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMSXTBKPLVKZPZ-TVVGNCBLCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51946 name: DY-631 def: "An organosulfonate oxoanion that has formula C36H45N2NaO9S2." [] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1/fC36H45N2O9S2.Na/h39H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WWLKNTWBUFTHKD-ABZIETCYCE" RELATED InChIKey [ChEBI:] synonym: "sodium 2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52821 ! DY-631(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51947 name: DY-632 def: "An organosulfonate oxoanion that has formula C37H46N2Na2O12S3." [] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C37H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "disodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2/fC37H46N2O12S3.2Na/h40H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=UAKBMOJQSQAOJF-KSJGWHGOCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51948 name: DY-633 def: "An organosulfonate oxoanion that has formula C37H47N2NaO9S2." [] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C37H47N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C37H48N2O9S2.Na/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41;/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47);/q;+1/p-1/fC37H47N2O9S2.Na/h40H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZWICMHALHDPGS-ZRAGVFTGCL" RELATED InChIKey [ChEBI:] synonym: "sodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52822 ! DY-633(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51949 name: DY-634 def: "An organosulfonate oxoanion that has formula C38H47N2Na3O15S4." [] synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C38H47N2Na3O15S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H50N2O15S4.3Na/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42;;;/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54);;;/q;3*+1/p-3/fC38H47N2O15S4.3Na/h41H;;;/q-3;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIBLTIZVAOHTDS-ZGEKPJEGCT" RELATED InChIKey [ChEBI:] synonym: "trisodium 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:5195 name: furazolidone alt_id: CHEBI:251310 def: "An oxazolidine compound having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent." [] synonym: "3-(5'-Nitrofurfuralamino)-2-oxazolidone" RELATED [ChemIDplus:] synonym: "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone" RELATED [ChemIDplus:] synonym: "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone" RELATED [ChemIDplus:] synonym: "3-[(5-Nitrofurylidene)amino]-2-oxazolidone" RELATED [ChemIDplus:] synonym: "3-{[(5-Nitro-2-furanyl)methylene]amino}-2-oxazolidinone" RELATED [ChemIDplus:] synonym: "3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine" RELATED [NIST Chemistry WebBook:] synonym: "[O-][N+](=O)c1ccc(\\C=N\\N2CCOC2=O)o1" RELATED SMILES [ChEBI:] synonym: "C8H7N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Furazolidona" RELATED INN [ChemIDplus:] synonym: "Furazolidone" EXACT [KEGG COMPOUND:] synonym: "Furazolidonum" RELATED INN [ChemIDplus:] synonym: "Furoxone" RELATED [KEGG DRUG:] synonym: "InChI=1/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNBZ" RELATED InChIKey [ChEBI:] synonym: "N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone" RELATED [ChemIDplus:] synonym: "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one" RELATED [ChemIDplus:] synonym: "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one" RELATED [NIST Chemistry WebBook:] synonym: "Nitrofurazolidone" RELATED [DrugBank:] synonym: "Nitrofurazolidonum" RELATED [DrugBank:] xref: Beilstein:384794 "Beilstein Registry Number" xref: ChemIDplus:67-45-8 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: DrugBank:67-45-8 "CAS Registry Number" xref: DrugBank:DB00614 "DrugBank" xref: KEGG COMPOUND:67-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C07999 "KEGG COMPOUND" xref: KEGG DRUG:67-45-8 "CAS Registry Number" xref: KEGG DRUG:D00830 "KEGG DRUG" xref: NIST Chemistry WebBook:67-45-8 "CAS Registry Number" is_a: CHEBI:24129 ! furans is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38329 ! oxazolidines relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:38623 ! monoamine oxidase inhibitor relationship: has_role CHEBI:50685 ! antitrichomonal drug [Term] id: CHEBI:51950 name: N,N'-bis(2,3-dihydroxybenzoyl)-N''-hexanoyltren def: "A triamide that has formula C26H36N4O7." [] synonym: "C26H36N4O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c2cccc(O)c2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H36N4O7/c1-2-3-4-11-22(33)27-12-15-30(16-13-28-25(36)18-7-5-9-20(31)23(18)34)17-14-29-26(37)19-8-6-10-21(32)24(19)35/h5-10,31-32,34-35H,2-4,11-17H2,1H3,(H,27,33)(H,28,36)(H,29,37)/f/h27-29H" RELATED InChI [ChEBI:] synonym: "InChIKey=QORASAFRNIETBA-BIHGAMHLCZ" RELATED InChIKey [ChEBI:] synonym: "N,N'-({[2-(hexanoylamino)ethyl]imino}diethane-2,1-diyl)bis(2,3-dihydroxybenzamide)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51954 ! triamide relationship: has_functional_parent CHEBI:30631 ! tris(2-aminoethyl)amine [Term] id: CHEBI:51951 name: DY-635 def: "An oxonium betaine that has formula C38H46N2O6S." [] synonym: "2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C5N(CCCCCC(O)=O)c6ccc(cc6C5(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C38H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H46N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H-,41,42,43,44,45)/f/h41H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWNKYHHWGYBOJU-KTSXDLBNCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51952 name: DY-636 def: "An organosulfonate oxoanion that has formula C38H45N2NaO9S2." [] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C38H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H46N2O9S2.Na/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45;/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1/fC38H45N2O9S2.Na/h41H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SJHLXOGLOWIVBY-SXXARRJVCA" RELATED InChIKey [ChEBI:] synonym: "sodium 2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52823 ! DY-636(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51953 name: polyamide is_a: CHEBI:32988 ! amide [Term] id: CHEBI:51954 name: triamide is_a: CHEBI:51953 ! polyamide [Term] id: CHEBI:51955 name: DY-650 def: "An oxonium betaine that has formula C40H50N2O6S." [] synonym: "2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C4N(CCCCCC(O)=O)c5ccc(cc5C4(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C40H50N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H50N2O6S/c1-10-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(48-34)38(3,4)5)15-14-16-35-40(8,9)31-22-28(49(45,46)47)18-19-32(31)41(35)20-13-11-12-17-37(43)44/h14-16,18-19,21-25H,10-13,17,20H2,1-9H3,(H-,43,44,45,46,47)/f/h43H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONFSXJMYWBTTBC-ZGQWZVPSCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51956 name: DY-651 def: "An organosulfonate oxoanion that has formula C40H49N2NaO9S2." [] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C40H49N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H50N2O9S2.Na/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47;/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50);/q;+1/p-1/fC40H49N2O9S2.Na/h43H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SAEJOOFAQUZERL-XUUABARFCI" RELATED InChIKey [ChEBI:] synonym: "sodium 2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52824 ! DY-651(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:519567 name: 2'-O-methylisoliquiritigenin def: "A chalcone compound having hydroxy substituents at the 4- and 4'-positions and a methoxy substituent at the 2'-position." [] synonym: "(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-dihydroxy-2'-methoxychalcone" RELATED [ChEMBL:] synonym: "C16H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)ccc1C(=O)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=PACBGANPVNHGNP-RUDMXATFBA" RELATED InChIKey [ChEBI:] xref: Beilstein:3060129 "Beilstein Registry Number" xref: ChEBI:LMPK12120098 "LIPID MAPS instance" xref: KEGG COMPOUND:C15531 "KEGG COMPOUND" is_a: CHEBI:23086 ! chalcones [Term] id: CHEBI:51957 name: DY-652 def: "An organosulfonate oxoanion that has formula C41H50N2Na2O12S3." [] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C41H50N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "disodium 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C41H52N2O12S3.2Na/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48;;/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2/fC41H50N2O12S3.2Na/h44H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTDAPASWUWUEOE-XAVQILFICH" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51958 name: organic polycyclic compound synonym: "organic polycyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33635 ! polycyclic compound is_a: CHEBI:33832 ! organic cyclic compound [Term] id: CHEBI:51959 name: organic tricyclic compound synonym: "organic tricyclic compounds" RELATED [ChEBI:] is_a: CHEBI:51958 ! organic polycyclic compound [Term] id: CHEBI:51960 name: polyterpene def: "A C5n terpene, where n is greater than 8." [] synonym: "politerpeno" RELATED [IUPAC:] synonym: "politerpenos" RELATED [IUPAC:] synonym: "Polyterpen" RELATED [ChEBI:] synonym: "polyterpenes" EXACT IUPAC_NAME [IUPAC:] synonym: "polyterpenes" RELATED [IUPAC:] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:51961 name: C35 terpenoid def: "A terpenoid having a C35 skeleton." [] synonym: "C35 terpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:51962 name: naftalofos def: "An organic heterotricyclic compound that has formula C16H16NO6P." [] synonym: "2-[(diethoxyphosphoryl)oxy]-1H-benzo[de]isoquinoline-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Bayer 25820" RELATED BRAND_NAME [ChemIDplus:] synonym: "C16H16NO6P" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23" RELATED SMILES [ChEBI:] synonym: "ENT 25567" RELATED [ChemIDplus:] synonym: "InChI=1/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QNSIFYWAPWSAIJ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Maretin" RELATED BRAND_NAME [ChemIDplus:] synonym: "N-hydroxynaphthalimide diethyl phosphate" RELATED [ChemIDplus:] synonym: "naftalofos" RELATED INN [ChemIDplus:] synonym: "naftalofosum" RELATED INN [ChemIDplus:] synonym: "naphthalophos" RELATED [ChemIDplus:] synonym: "phtalophos" RELATED [ChemIDplus:] synonym: "Rametin" RELATED BRAND_NAME [ChemIDplus:] synonym: "S-940" RELATED [ChemIDplus:] xref: ChemIDplus:1491-41-4 "CAS Registry Number" xref: ChemIDplus:1551429 "Beilstein Registry Number" xref: Patent:DE962608 "Patent" is_a: CHEBI:26979 ! organic heterotricyclic compound relationship: has_role CHEBI:35443 ! anthelminthic drug [Term] id: CHEBI:51963 name: hopanoid alt_id: CHEBI:24620 alt_id: CHEBI:5761 synonym: "Hopanoid" EXACT [KEGG COMPOUND:] synonym: "hopanoids" RELATED [ChEBI:] xref: KEGG COMPOUND:C06084 "KEGG COMPOUND" is_a: CHEBI:25872 ! pentacyclic triterpenoid [Term] id: CHEBI:51964 name: amidimidosulfurous acid def: "A sulfur oxoacid that has formula H4N2OS." [] synonym: "amidimidosulfurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H4N2OS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H4N2OS/c1-4(2)3/h(H4,1,2,3)/f/h1,3H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUHCDOWGHUWBIP-HHVXKHJFCX" RELATED InChIKey [ChEBI:] synonym: "NS(O)=N" RELATED SMILES [ChEBI:] is_a: CHEBI:33402 ! sulfur oxoacid [Term] id: CHEBI:51965 name: DY-675 def: "An oxonium betaine that has formula C42H46N2O6S." [] synonym: "1-(5-carboxypentyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c4ccccc4)C([H])=C5N(CCCCCC(O)=O)c6ccc(cc6C5(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C42H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H46N2O6S/c1-7-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(50-38)29-15-10-8-11-16-29)17-14-18-39-42(5,6)34-24-31(51(47,48)49)20-21-35(34)43(39)22-13-9-12-19-40(45)46/h8,10-11,14-18,20-21,23-27H,7,9,12-13,19,22H2,1-6H3,(H-,45,46,47,48,49)/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=PNUDNCMOAMXWBY-QZXCXCNPCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51966 name: DY-676 def: "An organosulfonate oxoanion that has formula C42H45N2NaO9S2." [] synonym: "[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C42H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H46N2O9S2.Na/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49;/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1/fC42H45N2O9S2.Na/h45H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WEZOMSPPHBSBEB-WXDYSOFGCD" RELATED InChIKey [ChEBI:] synonym: "sodium 3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52825 ! DY-676(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51967 name: monochlorobenzoic acid synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:] synonym: "chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23134 ! chlorobenzoic acid [Term] id: CHEBI:51968 name: DY-677 def: "An organosulfonate oxoanion that has formula C43H46N2Na2O12S3." [] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C43H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "disodium 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C43H48N2O12S3.2Na/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50;;/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56);;/q;2*+1/p-2/fC43H46N2O12S3.2Na/h46H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=RTIKQAMRCSZEHP-GRSCWLSUCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51969 name: DY-678 def: "An organosulfonate oxoanion that has formula C43H45N2Na3O15S4." [] synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C43H45N2Na3O15S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3/fC43H45N2O15S4.3Na/h46H;;;/q-3;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=CGUPDXLATUWRRL-LOWDISFFCR" RELATED InChIKey [ChEBI:] synonym: "trisodium 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51970 name: DY-680 def: "An oxonium betaine that has formula C36H46N2O6S." [] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C3N(CCCCCC(O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H46N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H46N2O6S/c1-8-37(9-2)25-17-19-28-29(35(3,4)5)23-26(44-32(28)22-25)14-13-15-33-36(6,7)30-24-27(45(41,42)43)18-20-31(30)38(33)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)/f/h39H" RELATED InChI [ChEBI:] synonym: "InChIKey=MKFSAJGTFVVEDX-TVVGNCBLCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51972 name: 12'-apo-carotenal synonym: "a 12'-apo-carotenal" RELATED [IUBMB:] synonym: "C/C([*])=C\\C=C\\C(C)=C\\C=C\\C=C(/C)C=O" RELATED SMILES [ChEBI:] synonym: "C14H17OR" RELATED FORMULA [ChEBI:] is_a: CHEBI:23041 ! carotenal [Term] id: CHEBI:51973 name: 9-cis-epoxycarotenoid synonym: "a 9-cis-epoxycarotenoid" RELATED [IUBMB:] synonym: "C29H39O2R" RELATED FORMULA [ChEBI:] synonym: "C\\C([*])=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:23043 ! epoxycarotenoid [Term] id: CHEBI:51974 name: DY-681 def: "An organosulfonate oxoanion that has formula C36H45N2NaO9S2." [] synonym: "[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H45N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H46N2O9S2.Na/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1/fC36H45N2O9S2.Na/h39H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XWSCEJVWSMFZTI-ABZIETCYCG" RELATED InChIKey [ChEBI:] synonym: "sodium 2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52827 ! DY-681(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51975 name: DY-682 def: "An organosulfonate oxoanion that has formula C37H46N2Na2O12S3." [] synonym: "[Na+].[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C37H46N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "disodium 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2/fC37H46N2O12S3.2Na/h40H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=BHIZAGSEYSMDSQ-KSJGWHGOCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51976 name: DY-700 def: "An oxonium betaine that has formula C39H44N2O6S." [] synonym: "1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1[o+]c2cc(ccc2c(c1C)-c3ccccc3)N(CC)CC)C([H])=C4N(CCCCCC(O)=O)c5ccc(cc5C4(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C39H44N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)/f/h42H" RELATED InChI [ChEBI:] synonym: "InChIKey=YWNYFNQFSHZTFP-UBYUDQPVCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51977 name: DY-701 def: "An organosulfonate oxoanion that has formula C39H43N2NaO9S2." [] synonym: "[Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C39H43N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H44N2O9S2.Na/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46;/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49);/q;+1/p-1/fC39H43N2O9S2.Na/h42H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CCVDGRFGYDJCNB-RNDDCFMPCJ" RELATED InChIKey [ChEBI:] synonym: "sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52830 ! DY-701(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51978 name: oxonium betaine def: "Neutral molecules having charge-separated forms with an oxonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "oxonium betaines" RELATED [ChEBI:] is_a: CHEBI:35281 ! onium betaine [Term] id: CHEBI:51979 name: DY-730 def: "An oxonium betaine that has formula C38H48N2O6S." [] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C38H48N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H48N2O6S/c1-8-39(9-2)28-19-21-30-27(24-35(37(3,4)5)46-33(30)25-28)16-12-10-13-17-34-38(6,7)31-26-29(47(43,44)45)20-22-32(31)40(34)23-15-11-14-18-36(41)42/h10,12-13,16-17,19-22,24-26H,8-9,11,14-15,18,23H2,1-7H3,(H-,41,42,43,44,45)/f/h41H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDQUODNBHKNYAC-KTSXDLBNCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51980 name: DY-731 def: "An organosulfonate oxoanion that has formula C38H47N2NaO9S2." [] synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C38H47N2NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H48N2O9S2.Na/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45;/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1/fC38H47N2O9S2.Na/h41H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AUDFAQMTDONOOB-DYFUDROACB" RELATED InChIKey [ChEBI:] synonym: "sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52833 ! DY-731(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51981 name: DY-732 synonym: "[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2/fC39H48N2O12S3.2Na/h42H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=FFDQNEOZIUXQBT-MPCXGDIGCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51982 name: DY-734 synonym: "[Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H52N2O15S4.3Na/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53;;;/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3/fC40H49N2O15S4.3Na/h43H;;;/q-3;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=HRCXAQOQMCEDSE-JTLMTAGOCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51983 name: DY-750 def: "An oxonium betaine that has formula C42H52N2O6S." [] synonym: "2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C42H52N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H52N2O6S/c1-10-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(50-36)40(3,4)5)17-13-11-14-18-37-42(8,9)33-24-30(51(47,48)49)20-21-34(33)43(37)22-16-12-15-19-39(45)46/h11,13-14,17-18,20-21,23-27H,10,12,15-16,19,22H2,1-9H3,(H-,45,46,47,48,49)/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSUNDTMFNNPYFK-QZXCXCNPCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:51978 ! oxonium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51984 name: DY-751 def: "An organosulfonate oxoanion that has formula C42H51N2O9S2Na." [] synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C42H51N2O9S2Na" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H52N2O9S2.Na/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49;/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1/fC42H51N2O9S2.Na/h45H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=YUCIHMYMPLDIBX-SHCNNDBBCR" RELATED InChIKey [ChEBI:] synonym: "sodium 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51985 name: alpha-linolenoyl-CoA def: "An acyl-CoA compound having a alpha-linolenoyl group attached to the sulphur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMKFKBGZHNJNEX-OPQBGZHFDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:27432 ! alpha-linolenic acid [Term] id: CHEBI:51986 name: DY-776 synonym: "[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H48N2O9S2.Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);/q;+1/p-1/fC44H47N2O9S2.Na/h47H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NBRJKWNYFLEEOQ-YFIVLBOMCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52835 ! DY-776(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:51987 name: GDP-tetrafluoroaluminate def: "A purine ribonucleoside 5'-diphosphate that has formula C10H14AlF4N5O11P2." [] synonym: "C10H14AlF4N5O11P2" RELATED FORMULA [ChEBI:] synonym: "GDP.AlF4" RELATED [ChEBI:] synonym: "GDP:AlF4" RELATED [ChEBI:] synonym: "InChI=1/C10H15N5O11P2.Al.4FH/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;4*1H/q;+4;;;;/p-5/t3-,5-,6-,9-;;;;;/m1...../s1/fC10H14N5O11P2.Al.4F/h14,19,22H,11H2;;4*1h/q-1;m;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPSATOSZPFOBQA-NIVCXAIADM" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "tetrafluorido[guanosine 5'-(dihydrogen diphosphate)]aluminate(1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate relationship: has_functional_parent CHEBI:30111 ! tetrafluoroaluminate(1-) [Term] id: CHEBI:51988 name: tetrabutylammonium chloride def: "A tetrabutylammonium salt that has formula C16H36ClN." [] synonym: "[Cl-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "C16H36ClN" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "InChI=1/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1/fC16H36N.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NHGXDBSUJJNIRV-IGBHXKPDCQ" RELATED InChIKey [ChEBI:] synonym: "N,N,N-tributyl-1-butanaminium chloride" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-tributylbutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetra-N-butylammonium chloride" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3571227 "Beilstein Registry Number" xref: ChemIDplus:1112-67-0 "CAS Registry Number" xref: Gmelin:10839 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1112-67-0 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:51992 ! tetrabutylammonium salt [Term] id: CHEBI:51990 name: tetrabutylammonium fluoride def: "A tetrabutylammonium salt that has formula C16H36FN." [] synonym: "[F-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "C16H36FN" RELATED FORMULA [SUBMITTER:] synonym: "InChI=1/C16H36N.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1/fC16H36N.F/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FPGGTKZVZWFYPV-FKCYTGJCCB" RELATED InChIKey [ChEBI:] synonym: "N,N,N-tributylbutan-1-aminium fluoride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3570522 "Beilstein Registry Number" xref: ChemIDplus:429-41-4 "CAS Registry Number" is_a: CHEBI:24060 ! fluoride salt is_a: CHEBI:51992 ! tetrabutylammonium salt [Term] id: CHEBI:51991 name: Feconicuzn is_obsolete: true [Term] id: CHEBI:51992 name: tetrabutylammonium salt synonym: "tetrabutylammonium salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:45825 ! tetrabutylammonium [Term] id: CHEBI:51993 name: tetrabutylammonium bromide alt_id: CHEBI:188038 def: "A tetrabutylammonium salt that has formula C16H36BrN." [] synonym: "[Br-].CCCC[N+](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "C16H36BrN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1/fC16H36N.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRMUNVKIHCOMHV-SLKHSEMMCI" RELATED InChIKey [ChEBI:] synonym: "N,N,N-tributyl-1-butanaminium bromide" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-tributylbutan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "TBAB" RELATED [NIST Chemistry WebBook:] synonym: "tetra-N-butylammonium bromide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:15077 "Gmelin Registry Number" xref: Beilstein:3570983 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1643-19-2 "CAS Registry Number" is_a: CHEBI:48369 ! organic bromide salt is_a: CHEBI:51992 ! tetrabutylammonium salt [Term] id: CHEBI:51994 name: fulvalene def: "A member of the fulvalenes that has formula C10H8." [] synonym: "1,1'-bi(cyclopenta-2,4-dien-1-ylidene)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "C10H8" RELATED FORMULA [ChEBI:] synonym: "C1=CC(C=C1)=C1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "Fulvalen" RELATED [ChEBI:] synonym: "fulvalene" EXACT [IUPAC:] synonym: "fulvaleno" RELATED [IUPAC:] synonym: "InChI=1/C10H8/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=XEOSBIMHSUFHQH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:2037214 "Beilstein Registry Number" xref: Gmelin:305994 "Gmelin Registry Number" xref: NIST Chemistry WebBook:91-12-3 "CAS Registry Number" is_a: CHEBI:33663 ! cyclic hydrocarbon is_a: CHEBI:51995 ! fulvalenes [Term] id: CHEBI:51995 name: fulvalenes def: "The hydrocarbon fulvalene and its derivatives formed by substitution (and by extension, analogues formed by replacement of one or more carbon atoms of the fulvalene skeleton by a heteroatom)." [] synonym: "fulvalenes" EXACT IUPAC_NAME [IUPAC:] synonym: "fulvalenos" RELATED [IUPAC:] is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:51996 name: perchlorofulvalene def: "A fulvalene that has formula C10Cl8." [] synonym: "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadiene-1-ylidene)-1,3-cyclopentadiene" RELATED [ChemIDplus:] synonym: "2,2',3,3',4,4',5,5'-octachloro-1,1'-bi(cyclopenta-2,4-dien-1-ylidene)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadien-1-ylidene" RELATED [ChemIDplus:] synonym: "2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadiene-1-ylidene" RELATED [ChemIDplus:] synonym: "C10Cl8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10Cl8/c11-3-1(4(12)8(16)7(3)15)2-5(13)9(17)10(18)6(2)14" RELATED InChI [ChEBI:] synonym: "InChIKey=KWINUFZNQMNMJP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "octachlorobicyclopentadienylidene" RELATED [NIST Chemistry WebBook:] synonym: "octachlorofulvalene" RELATED [ChemIDplus:] synonym: "octachloropentafulvalene" RELATED [ChemIDplus:] xref: Beilstein:2059601 "Beilstein Registry Number" xref: ChemIDplus:6298-65-3 "CAS Registry Number" xref: Gmelin:488390 "Gmelin Registry Number" xref: NIST Chemistry WebBook:6298-65-3 "CAS Registry Number" is_a: CHEBI:39226 ! chlorocarbon is_a: CHEBI:51995 ! fulvalenes [Term] id: CHEBI:51997 name: 2,2'-biimidazole def: "A fulvalene that has formula C6H4N4." [] synonym: "2,2'-biimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1=NC(N=C1)=C1N=CC=N1" RELATED SMILES [ChEBI:] synonym: "C6H4N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=HVEHTNLSYGZELD-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:7915354 "Beilstein Registry Number" is_a: CHEBI:51995 ! fulvalenes [Term] id: CHEBI:51998 name: fulvenes def: "The hydrocarbon fulvene and its derivatives formed by substitution (and by extension, analogues formed by replacement of one or more carbon atoms of the fulvene skeleton by a heteroatom)." [] synonym: "fulvenes" EXACT IUPAC_NAME [IUPAC:] synonym: "fulvenos" RELATED [IUPAC:] is_a: CHEBI:33832 ! organic cyclic compound [Term] id: CHEBI:51999 name: fulvene def: "A member of the fulvenes that has formula C6H6." [] synonym: "5-methylene-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "5-methylidenecyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "Fulven" RELATED [ChEBI:] synonym: "fulvene" EXACT IUPAC_NAME [IUPAC:] synonym: "fulvene" EXACT [ChEBI:] synonym: "fulveno" RELATED [IUPAC:] synonym: "InChI=1/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PGTKVMVZBBZCKQ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:2035989 "Beilstein Registry Number" xref: ChemIDplus:497-20-1 "CAS Registry Number" xref: Gmelin:404831 "Gmelin Registry Number" xref: NIST Chemistry WebBook:497-20-1 "CAS Registry Number" is_a: CHEBI:51998 ! fulvenes [Term] id: CHEBI:519990 name: 12-epi-scalarin alt_id: CHEBI:562368 def: "The 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia." [] synonym: "(17a(1)R)-12beta-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "12-epi-scalarin" EXACT [ChEMBL:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C27H40O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLFJWLVMFJQJEU-VUZQMFHABL" RELATED InChIKey [ChEBI:] xref: ChEMBL:17988093 "PubMed citation" is_a: CHEBI:59370 ! scalarane sesterterpenoid relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:52000 name: 2,3,4,5-tetramethylfulvene def: "A fulvene that has formula C10H14." [] synonym: "1,2,3,4-tetramethyl-5-methylene-1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetramethyl-5-methylidenecyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C)C(=C)C(C)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-6-7(2)9(4)10(5)8(6)3/h1H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RYLMKTLFCIGRQD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:3535755 "Beilstein Registry Number" xref: ChemIDplus:76089-59-3 "CAS Registry Number" xref: Gmelin:82633 "Gmelin Registry Number" xref: NIST Chemistry WebBook:76089-59-3 "CAS Registry Number" is_a: CHEBI:51998 ! fulvenes [Term] id: CHEBI:52001 name: 6-dimethylamino-2,5-diazafulvene def: "A fulvene that has formula C6H9N3." [] synonym: "1-(2H-imidazol-2-ylidene)-N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)C=C1N=CC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3/c1-9(2)5-6-7-3-4-8-6/h3-5H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CPWVWAMQJRNLIU-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:11354737 "Beilstein Registry Number" is_a: CHEBI:51998 ! fulvenes [Term] id: CHEBI:52002 name: Cy3.5 dye synonym: "[H]C(=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C)C1=[N+]([*])c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:37987 ! Cy3 dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52003 name: Cy5.5 dye synonym: "[H]C(C=C([H])C1=[N+]([*])c2ccc3ccccc3c2C1(C)C)=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:37989 ! Cy5 dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52004 name: Cy3B dye NHS ester def: "A fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system." [] synonym: "14-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-14-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H35N3O8S" RELATED FORMULA [ChEBI:] synonym: "C35H38N3O8S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Cy3B dye N-hydroxysuccinimidyl ester" RELATED [ChEBI:] synonym: "InChI=1/C35H35N3O8S/c1-34(2)23-15-19(16-31(41)46-38-29(39)9-10-30(38)40)5-7-25(23)36-13-11-27-21(32(34)36)18-22-28(45-27)12-14-37-26-8-6-20(47(42,43)44)17-24(26)35(3,4)33(22)37/h5-8,15,17-18,27-28H,9-14,16H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PLHHGVSUNRYQLJ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:10509552 "Beilstein Registry Number" is_a: CHEBI:35285 ! iminium betaine is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52005 name: dabcyl SE dye def: "A monoazo compound that has formula C19H18N4O4." [] synonym: "1-[(4-{[4-(dimethylamino)phenyl]diazenyl}benzoyl)oxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-([4-(Dimethylamino)phenyl]azo)benzoic acid succinimidyl ester" RELATED [ChEBI:] synonym: "C19H18N4O4" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18N4O4/c1-22(2)16-9-7-15(8-10-16)21-20-14-5-3-13(4-6-14)19(26)27-23-17(24)11-12-18(23)25/h3-10H,11-12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IBOVDNBDQHYNJI-UHFFFAOYAU" RELATED InChIKey [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:48959 ! monoazo compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52006 name: DAF-FM dye def: "A xanthene dye that has formula C21H14F2N2O5." [] synonym: "2-amino-6-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3-(methylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-5-methylamino- 2',7'-difluorescein" RELATED [ChEBI:] synonym: "4-amino-5-methylamino-2-difluorofluorescein,Spiro[isobenzofuran-1(3H),9-[9H]xanthen]-3-one" RELATED [ChEBI:] synonym: "C21H14F2N2O5" RELATED FORMULA [ChEBI:] synonym: "CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H14F2N2O5/c1-25-13-3-2-8(19(20(13)24)21(28)29)18-9-4-11(22)14(26)6-16(9)30-17-7-15(27)12(23)5-10(17)18/h2-7,25-26H,24H2,1H3,(H,28,29)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJTLSPOVXMBXRZ-LBOYIXSDCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52007 name: monodansylcadaverine def: "An aminonaphthalene that has formula C17H25N3O2S." [] synonym: "C17H25N3O2S" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN" RELATED SMILES [ChEBI:] synonym: "Dansyl cadaverine" RELATED [ChEBI:] synonym: "InChI=1/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MDDJCYLRROTRCO-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "N-(6-aminohexyl)-5-(dimethylamino)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2951070 "Beilstein Registry Number" xref: ChemIDplus:10121-91-2 "CAS Registry Number" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38034 ! aminonaphthalene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52009 name: dapoxyl (2-aminoethyl)sulfonamide def: "A 1,3-oxazole that has formula C19H22N4O3S." [] synonym: "C19H22N4O3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N4O3S/c1-23(2)16-7-3-14(4-8-16)18-13-21-19(26-18)15-5-9-17(10-6-15)27(24,25)22-12-11-20/h3-10,13,22H,11-12,20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MYLMURYPGCSIQM-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N-(2-aminoethyl)-4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:46812 ! 1,3-oxazoles relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52010 name: chlorphenamine alt_id: CHEBI:110358 alt_id: CHEBI:3644 alt_id: CHEBI:52008 def: "A pyridine that has formula C16H19ClN2." [] synonym: "1-(p-chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane" RELATED [NIST Chemistry WebBook:] synonym: "1-(p-chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine" RELATED [ChemIDplus:] synonym: "2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine" RELATED [ChemIDplus:] synonym: "C16H19ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:] synonym: "chlorophenylpyridamine" RELATED [ChemIDplus:] synonym: "Chlorphenamin" RELATED [ChEBI:] synonym: "chlorphenamine" RELATED INN [KEGG DRUG:] synonym: "chlorphenaminum" RELATED INN [ChemIDplus:] synonym: "Chlorpheniramine" RELATED [KEGG COMPOUND:] synonym: "chlorpheniraminum" RELATED [ChemIDplus:] synonym: "Clofeniramina" RELATED BRAND_NAME [KEGG DRUG:] synonym: "clorfenamina" RELATED INN [ChemIDplus:] synonym: "clorfeniramina" RELATED [ChemIDplus:] synonym: "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "gamma-(4-chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine" RELATED [ChemIDplus:] synonym: "gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine" RELATED [NIST Chemistry WebBook:] synonym: "Haynon" RELATED BRAND_NAME [ChemIDplus:] synonym: "InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOYKEARSMXGVTM-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:87362 "Beilstein Registry Number" xref: ChemIDplus:132-22-9 "CAS Registry Number" xref: KEGG COMPOUND:132-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C06905 "KEGG COMPOUND" xref: KEGG DRUG:D07398 "KEGG DRUG" xref: NIST Chemistry WebBook:132-22-9 "CAS Registry Number" xref: Patent:US2567245 "Patent" xref: Patent:US2676964 "Patent" xref: Patent:US2766174 "Patent" xref: SUBMITTER:DB01114 "DrugBank" is_a: CHEBI:26421 ! pyridines relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:52011 name: 4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran def: "A dinitrile that has formula C19H17N3O." [] synonym: "(2-(2-(4-(Dimethylamino)phenyl)ethenyl)-6-methyl-4H-pyran-4-ylidene)propanedinitrile" RELATED [ChemIDplus:] synonym: "(2-(p-(Dimethylamino)styryl)-6-methyl-4H-pyran-4-ylidene)malononitrile" RELATED [ChemIDplus:] synonym: "(2-{2-[4-(dimethylamino)phenyl]ethenyl}-6-methyl-4H-pyran-4-ylidene)malononitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran" EXACT [ChemIDplus:] synonym: "[H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C19H17N3O" RELATED FORMULA [ChEBI:] synonym: "DCM dye" RELATED [ChEBI:] synonym: "InChI=1/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YLYPIBBGWLKELC-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:3594295 "Beilstein Registry Number" xref: ChemIDplus:51325-91-8 "CAS Registry Number" is_a: CHEBI:51308 ! dinitrile relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52012 name: 1,3-dichloro-7-hydroxy-9,9-dimethyl-9H-acridin-2-one def: "An acridine that has formula C15H11Cl2NO2." [] synonym: "1,3-dichloro-7-hydroxy-9,9-dimethylacridin-2(9H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)c2cc(O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C12" RELATED SMILES [ChEBI:] synonym: "DDAO dye" RELATED [ChEBI:] synonym: "InChI=1/C15H11Cl2NO2/c1-15(2)8-5-7(19)3-4-10(8)18-11-6-9(16)14(20)13(17)12(11)15/h3-6,19H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IIBCJNSFAIYYJJ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:5345288 "Beilstein Registry Number" is_a: CHEBI:22213 ! acridines is_a: CHEBI:3992 ! cyclic ketone relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52013 name: levochlorpheniramine def: "A chlorphenamine that has formula C16H19ClN2." [] synonym: "(-)-chlorpheniramine" RELATED [ChEBI:] synonym: "(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SOYKEARSMXGVTM-OAHLLOKOBV" RELATED InChIKey [ChEBI:] synonym: "l-chlorpheniramine" RELATED [ChEBI:] xref: Beilstein:7570195 "Beilstein Registry Number" xref: Beilstein:87361 "Beilstein Registry Number" is_a: CHEBI:52010 ! chlorphenamine relationship: is_enantiomer_of CHEBI:4464 ! dexchlorpheniramine [Term] id: CHEBI:52014 name: di-8-ANEPPS dye def: "An iminium betaine that has formula C36H52N2O3S." [] synonym: "3-(4-{2-[5-(dioctylamino)-1-naphthyl]vinyl}pyridinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cccc2c(cccc12)N(CCCCCCCC)CCCCCCCC)c1cc[n+](CCCS([O-])(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "C36H52N2O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H52N2O3S/c1-3-5-7-9-11-13-27-38(28-14-12-10-8-6-4-2)36-21-16-19-34-33(18-15-20-35(34)36)23-22-32-24-29-37(30-25-32)26-17-31-42(39,40)41/h15-16,18-25,29-30H,3-14,17,26-28,31H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FXGJVSDFWOMWKJ-UHFFFAOYAM" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35285 ! iminium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52015 name: carindacillin alt_id: CHEBI:554373 def: "A penicillin that has formula C26H26N2O6S." [] synonym: "(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" RELATED [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C26H26N2O6S" RELATED FORMULA [ChEBI:] synonym: "carbenicillin indanyl" RELATED [ChemIDplus:] synonym: "carindacilina" RELATED INN [ChemIDplus:] synonym: "carindacillin" RELATED INN [KEGG DRUG:] synonym: "carindacilline" RELATED INN [ChemIDplus:] synonym: "carindacillinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIRBAUWICKGBFE-CQMRHSGXDQ" RELATED InChIKey [ChEBI:] synonym: "indanyl carbenicillin" RELATED [ChemIDplus:] xref: Beilstein:5406175 "Beilstein Registry Number" xref: ChemIDplus:35531-88-5 "CAS Registry Number" xref: KEGG DRUG:D07621 "KEGG DRUG" xref: Patent:DE1959569 "Patent" xref: Patent:US3557090 "Patent" xref: Patent:US3574189 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52016 ! carindacillin(1-) [Term] id: CHEBI:52016 name: carindacillin(1-) def: "A penicillinate anion that has formula C26H25N2O6S." [] synonym: "(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" RELATED [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C26H25N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/p-1/t18?,19-,20+,23-/m1/s1/fC26H25N2O6S/h27H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIRBAUWICKGBFE-ALQBJMJDDU" RELATED InChIKey [ChEBI:] xref: Beilstein:5406318 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:52015 ! carindacillin [Term] id: CHEBI:52017 name: dicloxacillin(1-) def: "A penicillinate anion that has formula C19H16Cl2N3O5S." [] synonym: "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H16Cl2N3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1/fC19H16Cl2N3O5S/h22H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFAGHNZHGGCZAX-GIXQQDPCDS" RELATED InChIKey [ChEBI:] xref: Beilstein:4773354 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:4511 ! dicloxacillin [Term] id: CHEBI:52018 name: tetracarbonylbis(hexamethylphosphorous triamide)molybdenum def: "A molybdenum coordination entity that has formula C16H36MoN6O4P2." [] synonym: "[Mo(CO)4{P(NMe2)3}2]" RELATED [ChEBI:] synonym: "C16H36MoN6O4P2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CN(C)[P-](N(C)C)(N(C)C)[Mo++](C#[O])(C#[O])(C#[O])(C#[O])[P-](N(C)C)(N(C)C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C6H18N3P.4CO.Mo/c2*1-7(2)10(8(3)4)9(5)6;4*1-2;/h2*1-6H3;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WRPWFDPCHCSIQK-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "tetracarbonyl[bis(N,N,N',N,N'',N''-hexamethylphosphorous triamide-kappaP)]molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylbis(hexamethylphosphorous triamide-P)molybdenum" RELATED [NIST Chemistry WebBook:] synonym: "tetracarbonylbis(tris(dimethylamine)phosphine)molybdenum" RELATED [NIST Chemistry WebBook:] xref: Gmelin:2317687 "Gmelin Registry Number" xref: NIST Chemistry WebBook:27342-90-1 "CAS Registry Number" is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:52019 name: dicloxacillin sodium monohydrate def: "A hydrate that has formula C19H16Cl2N3O5S.Na.H2O." [] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H16Cl2N3O5S.Na.H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H18Cl2N3NaO6S" RELATED FORMULA [ChEBI:] synonym: "Dicloxacillin sodium" RELATED [ChemIDplus:] synonym: "Dicloxacillin sodium hydrate" RELATED [ChemIDplus:] synonym: "Dicloxacillin sodium salt hydrate" RELATED [ChemIDplus:] synonym: "InChI=1/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1/fC19H16Cl2N3O5S.Na.H2O/h22H;;/q-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=SIGZQNJITOWQEF-IZBWJUHODN" RELATED InChIKey [ChEBI:] synonym: "sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13412-64-1 "CAS Registry Number" xref: KEGG COMPOUND:C13756 "KEGG COMPOUND" xref: KEGG DRUG:D02137 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:34691 ! dicloxacillin sodium [Term] id: CHEBI:5202 name: fustin def: "A tetrahydroxyflavanone that has formula C15H12O6." [] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydrofisetin" RELATED [KEGG COMPOUND:] synonym: "3,3',4',7-tetrahydroxyflavanone" RELATED [ChemIDplus:] synonym: "[H][C@@]1(O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "C15H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fustin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNUPUYFWZXZMIE-HUUCEWRRBY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:20725-03-5 "CAS Registry Number" xref: KEGG COMPOUND:20725-03-5 "CAS Registry Number" xref: KEGG COMPOUND:C01378 "KEGG COMPOUND" is_a: CHEBI:38742 ! tetrahydroxyflavanone relationship: has_functional_parent CHEBI:42567 ! fisetin [Term] id: CHEBI:52020 name: 6-decylubiquinone alt_id: CHEBI:465630 def: "A benzoquinone that has formula C19H30O4." [] synonym: "2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "2,3-Dmdb" RELATED [ChemIDplus:] synonym: "2-decyl-5,6-dimethoxy-3-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Decylubiquinone" EXACT [KEGG COMPOUND:] synonym: "C19H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O" RELATED SMILES [ChEBI:] synonym: "Decyl-ubiquinone" RELATED [ChemIDplus:] synonym: "Decylubiquinone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VMEGFMNVSYVVOM-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:5070396 "Beilstein Registry Number" xref: ChemIDplus:55486-00-5 "CAS Registry Number" xref: SUBMITTER:C15494 "KEGG COMPOUND" is_a: CHEBI:22729 ! benzoquinones relationship: has_functional_parent CHEBI:46691 ! 2,3-dihydroxy-5-methyl-1,4-benzoquinone relationship: is_tautomer_of CHEBI:52021 ! 6-decylubiquinol [Term] id: CHEBI:52021 name: 6-decylubiquinol def: "A benzenediol that has formula C19H32O4." [] synonym: "2-decyl-5,6-dimethoxy-3-methyl-1,4-benzenediol" RELATED [KEGG COMPOUND:] synonym: "2-decyl-5,6-dimethoxy-3-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Decylubiquinol" EXACT [KEGG COMPOUND:] synonym: "C19H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C19H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O" RELATED SMILES [ChEBI:] synonym: "Decylubiquinol" RELATED [SUBMITTER:] synonym: "InChI=1/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZPHMACGWIAGFA-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:11425057 "Beilstein Registry Number" xref: SUBMITTER:C15495 "KEGG COMPOUND" is_a: CHEBI:17701 ! benzenediol relationship: is_tautomer_of CHEBI:52020 ! 6-decylubiquinone [Term] id: CHEBI:52022 name: taurohyocholic acid def: "A 6alpha-hydroxy steroid that has formula C26H45NO7S." [] synonym: "2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H45NO7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1/f/h27,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSOLDPYUICCHJX-INQYPZTKDT" RELATED InChIKey [ChEBI:] synonym: "N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine" RELATED [KEGG COMPOUND:] synonym: "Taurohyocholate" RELATED [KEGG COMPOUND:] xref: SUBMITTER:C15516 "KEGG COMPOUND" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36843 ! 7alpha-hydroxy steroid is_a: CHEBI:36850 ! 6alpha-hydroxy steroid is_a: CHEBI:37793 ! amino sulfonic acid relationship: has_functional_parent CHEBI:16359 ! cholic acid [Term] id: CHEBI:52023 name: hyodeoxycholic acid alt_id: CHEBI:541984 def: "A 6alpha-hydroxy steroid that has formula C24H40O4." [] synonym: "3alpha,6alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,6alpha-Dihydroxy-5beta-cholanic acid" RELATED [SUBMITTER:] synonym: "6alpha-Hydroxylithocholate" RELATED [SUBMITTER:] synonym: "7-Deoxyhyocholic acid" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "Hyodesoxycholic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-BYBBUTQIDM" RELATED InChIKey [ChEBI:] xref: Beilstein:3218394 "Beilstein Registry Number" xref: ChEBI:LMST04010024 "LIPID MAPS instance" xref: ChemIDplus:83-49-8 "CAS Registry Number" xref: SUBMITTER:C15517 "KEGG COMPOUND" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36850 ! 6alpha-hydroxy steroid relationship: has_functional_parent CHEBI:16359 ! cholic acid [Term] id: CHEBI:52024 name: 4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide def: "A pyridinium salt that has formula C46H79N2.I." [] synonym: "4-(4-Dihexadecylaminostyryl)N-methylpyridium, iodide" RELATED [ChemIDplus:] synonym: "4-Di-16-ASP" RELATED [ChEBI:] synonym: "4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dihexadecylamino)phenyl]vinyl}-1-methylpyridinium iodide" RELATED [IUPAC:] synonym: "[I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C46H79IN2" RELATED FORMULA [ChEBI:] synonym: "C46H79N2.I" RELATED FORMULA [ChemIDplus:] synonym: "DiA" RELATED [ChemIDplus:] synonym: "DIASP" RELATED [ChemIDplus:] synonym: "InChI=1/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1/fC46H79N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPGZWUVVEWKKDQ-TUJBAPNICF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:114041-00-8 "CAS Registry Number" is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52816 ! 4-(4-dihexadecylaminostyryl)-N-methylpyridium relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52025 name: 8-hydroxyfurocoumarin def: "A furanocoumarin which bears a hydroxy group at position 8." [] synonym: "8-hydroxyfuranocoumarin" RELATED [ChEBI:] synonym: "8-hydroxyfuranocoumarins" RELATED [ChEBI:] synonym: "8-hydroxyfurocoumarins" RELATED [ChEBI:] synonym: "an 8-hydroxyfurocoumarin" RELATED [IUBMB:] synonym: "C11HO4R5" RELATED FORMULA [ChEBI:] synonym: "Oc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12" RELATED SMILES [ChEBI:] is_a: CHEBI:24128 ! furanocoumarin [Term] id: CHEBI:52026 name: amorpha-4,11-diene def: "A sesquiterpene that has formula C15H24." [] synonym: "(1R,4R,4aS,8aR)-4,7-dimethyl-1-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C15H24" RELATED FORMULA [SUBMITTER:] synonym: "InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMTAHNDPLDKYJT-CBBWQLFWBG" RELATED InChIKey [ChEBI:] xref: Beilstein:6966730 "Beilstein Registry Number" xref: SUBMITTER:C16028 "KEGG COMPOUND" is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:52027 name: dilC18(5) dye def: "A Cy5 dye that has formula C61H99ClN2O4." [] synonym: "2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "3H-Indolium, 2-(5-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadienyl)-3,3-dimethyl-1-octadecyl-, perchlorate" RELATED [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C61H99ClN2O4" RELATED FORMULA [ChEBI:] synonym: "DiD" RELATED [ChEBI:] synonym: "DilC18(5)" RELATED [ChEBI:] synonym: "InChI=1/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1/fC61H99N2.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQSBJPAQPRVNHU-GEZGZUGECQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37989 ! Cy5 dye is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52817 ! dilC18(5)(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52028 name: 8-methoxyfurocoumarin def: "A furanocoumarin which bears a methoxy group at position 8." [] synonym: "8-methoxyfuranocoumarin" RELATED [ChEBI:] synonym: "8-methoxyfuranocoumarins" RELATED [ChEBI:] synonym: "8-methoxyfurocoumarins" RELATED [SUBMITTER:] synonym: "an 8-methoxyfurocoumarin" RELATED [SUBMITTER:] synonym: "C12H3O4R5" RELATED FORMULA [ChEBI:] synonym: "COc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12" RELATED SMILES [ChEBI:] is_a: CHEBI:24128 ! furanocoumarin [Term] id: CHEBI:52029 name: dilC18(3) dye def: "A Cy3 dye that has formula C59H97ClN2O4." [] synonym: "2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "3H-Indolium, 2-[3-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-1-octadecyl-, perchlorate" RELATED [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C59H97ClN2O4" RELATED FORMULA [ChEBI:] synonym: "DiI" RELATED [ChEBI:] synonym: "DilC18(3)" RELATED [ChEBI:] synonym: "InChI=1/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1/fC59H97N2.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVXZRNYCRFIEGV-SWRZMPABCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:37987 ! Cy3 dye is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52818 ! dilC18(3)(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52030 name: murideoxycholic acid alt_id: CHEBI:541982 def: "A 6beta-hydroxy steroid that has formula C24H40O4." [] synonym: "3alpha,6beta-Dihydroxy-5beta-cholanic acid" RELATED [SUBMITTER:] synonym: "3alpha,6beta-dihydroxycholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-Hydroxylithocholate" RELATED [SUBMITTER:] synonym: "6beta-hydroxylithocholic acid" RELATED [SUBMITTER:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGABKXLVXPYZII-YXBMVRJIDL" RELATED InChIKey [ChEBI:] xref: ChEBI:LMST04010025 "LIPID MAPS instance" xref: SUBMITTER:C15515 "KEGG COMPOUND" is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36851 ! 6beta-hydroxy steroid relationship: has_functional_parent CHEBI:16359 ! cholic acid [Term] id: CHEBI:52031 name: glycochenodeoxycholic acid 7-sulfate def: "A sulfooxy steroid that has formula C26H43NO8S." [] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C26H43NO8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/f/h27,30,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLYPHOJMMLQNJQ-KRYNYKGSDV" RELATED InChIKey [ChEBI:] synonym: "N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine" RELATED [SUBMITTER:] synonym: "N-[3alpha-hydroxy-24-oxo-7alpha-(sulfooxy)-5beta-cholan-24-yl]glycine" EXACT IUPAC_NAME [IUPAC:] xref: SUBMITTER:C15559 "KEGG COMPOUND" is_a: CHEBI:52035 ! sulfooxy steroid relationship: has_functional_parent CHEBI:16359 ! cholic acid [Term] id: CHEBI:52032 name: diOC18(3) dye def: "A Cy3 dye that has formula C53H85ClN2O6." [] synonym: "3,3'-dioctadecyloxacarbocyanine perchlorate" RELATED [ChEBI:] synonym: "3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, perchlorate" RELATED [ChEBI:] synonym: "C53H85ClN2O6" RELATED FORMULA [ChEBI:] synonym: "DiO" RELATED [ChEBI:] synonym: "DiOC18(3)" RELATED [ChEBI:] synonym: "InChI=1/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/fC53H85N2O2.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GFZPJHFJZGRWMQ-JVZKMMPMCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:37987 ! Cy3 dye is_a: CHEBI:51548 ! 1,3-benzoxazoles is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52819 ! diOC18(3)(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52033 name: diIC18(7) dye def: "An organic iodide salt that has formula C63H101IN2." [] synonym: "1,1'-dioctadecyl-3,3,3',3'-tetramethylindotricarbocyanine iodide" RELATED [ChEBI:] synonym: "2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C63H101IN2" RELATED FORMULA [ChEBI:] synonym: "DiR" RELATED [ChEBI:] synonym: "InChI=1/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1/fC63H101N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLIOTPLALDYAEH-IGJVSZMTCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 ! organic iodide salt relationship: has_functional_parent CHEBI:51901 ! C7-indocyanine relationship: has_part CHEBI:52820 ! diIC18(7)(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52035 name: sulfooxy steroid synonym: "steroid sulfate" RELATED [ChEBI:] synonym: "steroid sulfates" RELATED [ChEBI:] synonym: "sulfooxy steroids" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:52036 name: DRAQ5 dye def: "An anthraquinone that has formula C22H28N4O4." [] synonym: "1,5-bis{[2-(dimethylamino)ethyl]amino}-4,8-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28N4O4" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNc1ccc(O)c2C(=O)c3c(NCCN(C)C)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N4O4/c1-25(2)11-9-23-13-5-7-15(27)19-17(13)21(29)20-16(28)8-6-14(18(20)22(19)30)24-10-12-26(3)4/h5-8,23-24,27-28H,9-12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WPCPGQDHWVUSRS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] is_a: CHEBI:22580 ! anthraquinone relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52037 name: flucloxacillin(1-) def: "A penicillinate anion that has formula C19H16ClFN3O5S." [] synonym: "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H16ClFN3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1/fC19H16ClFN3O5S/h22H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIOFUWFRIANQPC-IEZXYVKSDC" RELATED InChIKey [ChEBI:] xref: Beilstein:5397371 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:5098 ! flucloxacillin [Term] id: CHEBI:52038 name: DY-480XL def: "A pyridinium salt that has formula C26H30N2O7S." [] synonym: "1-(5-carboxypentyl)-6-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridinium-3-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H30N2O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H30N2O7S/c1-3-27(4-2)22-12-9-19-16-20(26(31)35-24(19)17-22)10-11-21-13-14-23(36(32,33)34)18-28(21)15-7-5-6-8-25(29)30/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34)/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWKHECGJHWMWTB-PKRZOPRNCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38188 ! pyridinium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52039 name: DY-485XL def: "A pyridinium salt that has formula C25H30N2O7S." [] synonym: "3-(4-{7-[(5-carboxypentyl)(ethyl)amino]-2-oxo-2H-chromen-3-yl}pyridinium-1-yl)propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H30N2O7S" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H30N2O7S/c1-2-27(13-5-3-4-7-24(28)29)21-9-8-20-17-22(25(30)34-23(20)18-21)19-10-14-26(15-11-19)12-6-16-35(31,32)33/h8-11,14-15,17-18H,2-7,12-13,16H2,1H3,(H-,28,29,31,32,33)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=PDKDKIZVZVKGTP-LBOYIXSDCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38188 ! pyridinium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52040 name: flucloxacillin sodium monohydrate def: "A hydrate that has formula C19H18ClFN3NaO6S." [] synonym: "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin sodium monohydrate" RELATED [ChemIDplus:] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H16ClFN3O5S.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C19H18ClFN3NaO6S" RELATED FORMULA [ChEBI:] synonym: "Floxacillin sodium monohydrate" RELATED [ChemIDplus:] synonym: "InChI=1/C19H17ClFN3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1/fC19H16ClFN3O5S.Na.H2O/h22H;;/q-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=PARMJFIQRZRMHG-OLRKRWOIDJ" RELATED InChIKey [ChEBI:] synonym: "sodium (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "sodium 6beta-{[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5714790 "Beilstein Registry Number" xref: ChemIDplus:34214-51-2 "CAS Registry Number" xref: KEGG DRUG:34214-51-2 "CAS Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:31615 ! flucloxacillin sodium [Term] id: CHEBI:52041 name: DY-520XL synonym: "[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H30N2O7S/c1-3-28(4-2)22-12-11-20-16-21(26(31)35-23(20)17-22)10-9-19-13-15-27(18-24(19)36(32,33)34)14-7-5-6-8-25(29)30/h9-13,15-18H,3-8,14H2,1-2H3,(H-,29,30,32,33,34)/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITOJDWVAIOLCMZ-PKRZOPRNCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38188 ! pyridinium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52042 name: 2-(5'-Chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone def: "An aryl phosphate that has formula C14H9Cl2N2O5P." [] synonym: "4-chloro-2-(6-chloro-4-oxo-1,4-dihydroquinazolin-2-yl)phenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9Cl2N2O5P" RELATED FORMULA [ChemIDplus:] synonym: "Elf-97" RELATED [ChEBI:] synonym: "InChI=1/C14H9Cl2N2O5P/c15-7-1-3-11-9(5-7)14(19)18-13(17-11)10-6-8(16)2-4-12(10)23-24(20,21)22/h1-6H,(H,17,18,19)(H2,20,21,22)/f/h17,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZONVAEGFOVSF-FJQWHNKCCU" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1" RELATED SMILES [ChEBI:] xref: ChemIDplus:147394-94-3 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:36943 ! aryl phosphate is_a: CHEBI:38530 ! quinazolines relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52043 name: 7-methyl-3-oxooct-6-enoyl-CoA def: "A 3-oxoacyl-CoA that has formula C30H48N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Methyl-3-oxo-6-octenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C30H48N7O18P3S" RELATED FORMULA [SUBMITTER:] synonym: "CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LPMIXVANMSEERY-NWTFFERCDX" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C16466 "KEGG COMPOUND" is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:37107 ! 7-methyl-3-oxooctanoic acid [Term] id: CHEBI:52044 name: 1L-1-O-(indol-3-yl)acetyl-myo-inositol def: "An indole that has formula C16H19NO7." [] synonym: "1L-1-O-(indol-3-yl)acetyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUACNUJFOIKYPQ-IATJYDTKBH" RELATED InChIKey [ChEBI:] synonym: "O-(indol-3-yl)acetyl-myo-inositol" RELATED [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:24828 ! indoles relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:52045 name: 2-oxo-1,2-dihydroquinoline-4-carboxylic acid def: "A quinolinemonocarboxylic acid that has formula C10H7NO3." [] synonym: "2-oxo-1,2-dihydroquinoline-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxocinchoninic acid" RELATED [ChEBI:] synonym: "C10H7NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MFSHNFBQNVGXJX-KZZMUEETCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(=O)[nH]c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:154678 "Beilstein Registry Number" xref: SUBMITTER:C16715 "KEGG COMPOUND" is_a: CHEBI:26512 ! quinolinemonocarboxylic acid [Term] id: CHEBI:52046 name: 7-methyl-3-oxooct-6-enoic acid def: "A 3-oxo monocarboxylic acid that has formula C9H14O3." [] synonym: "7-methyl-3-oxo-6-octenoic acid" RELATED [ChEBI:] synonym: "7-methyl-3-oxooct-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14O3/c1-7(2)4-3-5-8(10)6-9(11)12/h4H,3,5-6H2,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LWAVSMHUXDEREV-WXRBYKJCCI" RELATED InChIKey [ChEBI:] xref: Beilstein:1768618 "Beilstein Registry Number" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid [Term] id: CHEBI:52047 name: 2,4',7-trihydroxyisoflavanone def: "An isoflavanone that has formula C15H12O5." [] synonym: "2,7,4'-Trihydroxyisoflavanone" RELATED [KEGG COMPOUND:] synonym: "2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-dihydroxy-3-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=YACUBWOKTPOMNW-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:8150959 "Beilstein Registry Number" xref: SUBMITTER:C15567 "KEGG COMPOUND" is_a: CHEBI:38741 ! isoflavanones [Term] id: CHEBI:52048 name: 2,3,5,6-tetrachlorophenol def: "A tetrachlorophenol that has formula C6H2Cl4O." [] synonym: "2,3,5,6-Tetrachloro phenol" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-Tetrachlorophenate" RELATED [ChemIDplus:] synonym: "C6H2Cl4O" RELATED FORMULA [SUBMITTER:] synonym: "InChI=1/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KEWNKZNZRIAIAK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)c(Cl)cc(Cl)c1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:2049586 "Beilstein Registry Number" xref: ChemIDplus:935-95-5 "CAS Registry Number" xref: NIST Chemistry WebBook:935-95-5 "CAS Registry Number" xref: SUBMITTER:C15505 "KEGG COMPOUND" is_a: CHEBI:52049 ! tetrachlorophenol [Term] id: CHEBI:52049 name: tetrachlorophenol is_a: CHEBI:23150 ! chlorophenol [Term] id: CHEBI:52050 name: (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA def: "A 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA that has formula C48H80N7O21P3S." [] synonym: "(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [SUBMITTER:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H80N7O21P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,65-66,68,70H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PXHZOQNODUPJKC-DGSAZOOVDV" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15614 "KEGG COMPOUND" is_a: CHEBI:27458 ! 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA relationship: has_functional_parent CHEBI:48742 ! 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid [Term] id: CHEBI:52051 name: benzyl acetate def: "An acetate ester that has formula C9H10O2." [] synonym: "Acetic acid, benzyl ester" RELATED [ChemIDplus:] synonym: "Acetic acid, phenylmethyl ester" RELATED [ChemIDplus:] synonym: "Benzyl ethanoate" RELATED [ChemIDplus:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QUKGYYKBILRGFE-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "phenylmethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylmethyl ethanoate" RELATED [ChemIDplus:] xref: Beilstein:1908121 "Beilstein Registry Number" xref: ChemIDplus:140-11-4 "CAS Registry Number" xref: NIST Chemistry WebBook:140-11-4 "CAS Registry Number" xref: SUBMITTER:140-11-4 "CAS Registry Number" xref: SUBMITTER:C15513 "KEGG COMPOUND" is_a: CHEBI:47622 ! acetate ester [Term] id: CHEBI:52052 name: phenylacetone def: "A propanone that has formula C9H10O." [] synonym: "1-Phenyl-2-propanone" RELATED [SUBMITTER:] synonym: "1-phenylpropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phenyl-2-propanone" RELATED [ChemIDplus:] synonym: "Benzyl methyl ketone" RELATED [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QCCDLTOVEPVEJK-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Methyl benzyl ketone" RELATED [ChemIDplus:] synonym: "Phenyl-2-propanone" RELATED [ChemIDplus:] synonym: "Phenylacetone" EXACT [SUBMITTER:] synonym: "Phenylmethyl methyl ketone" RELATED [ChemIDplus:] xref: Beilstein:742120 "Beilstein Registry Number" xref: ChemIDplus:103-79-7 "CAS Registry Number" xref: NIST Chemistry WebBook:103-79-7 "CAS Registry Number" xref: SUBMITTER:103-79-7 "CAS Registry Number" xref: SUBMITTER:C15512 "KEGG COMPOUND" is_a: CHEBI:26292 ! propanone [Term] id: CHEBI:52053 name: eosin YS dye alt_id: CHEBI:530278 def: "An organobromine compound that has formula C20H6Br4Na2O5." [] synonym: "2',4',5',7'-Tetrabromo-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9-'-(9H)xanthen)-3-one, disodium salt" RELATED [ChemIDplus:] synonym: "[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "Acid red 87" RELATED [ChemIDplus:] synonym: "C20H6Br4Na2O5" RELATED FORMULA [ChEBI:] synonym: "disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Eosin Y" RELATED [ChemIDplus:] synonym: "Eosine G" RELATED [ChemIDplus:] synonym: "Eosine Yellowish" RELATED [ChemIDplus:] synonym: "InChI=1/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2/fC20H6Br4O5.2Na/h25h;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=SEACYXSIPDVVMV-KLISJCSCCF" RELATED InChIKey [ChEBI:] xref: Beilstein:3586809 "Beilstein Registry Number" xref: ChemIDplus:17372-87-1 "CAS Registry Number" is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52836 ! eosin YS(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52054 name: ER-Tracke Blue-White DPX dye def: "A benzamide that has formula C26H21F5N4O4S." [] synonym: "C26H21F5N4O4S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCNC(=O)c1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H21F5N4O4S/c1-35(2)16-7-3-14(4-8-16)18-13-33-26(39-18)15-5-9-17(10-6-15)40(37,38)34-12-11-32-25(36)19-20(27)22(29)24(31)23(30)21(19)28/h3-10,13,34H,11-12H2,1-2H3,(H,32,36)/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=JMJKKMLLEHNELP-OKPOJWAQCP" RELATED InChIKey [ChEBI:] synonym: "N-(2-{[(4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}phenyl)sulfonyl]amino}ethyl)-2,3,4,5,6-pentafluorobenzamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22702 ! benzamides relationship: has_functional_parent CHEBI:52009 ! dapoxyl (2-aminoethyl)sulfonamide relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52055 name: ethidium homodimer def: "A hydrochloride that has formula C41H48Cl4N8." [] synonym: "3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium dichloride dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5'-(4,7-Diazadecamethylene)-bis(3,8-diamino-6-phenylphenanthridinium) dichloride dihydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "C41H48Cl4N8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H44N8.4ClH/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28;;;;/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3;4*1H/fC41H46N8.4Cl.2H/h44-45H;4*1h;;/q+2;4*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTSMOYLSFUBTMV-PNVLDCCWCY" RELATED InChIKey [ChEBI:] synonym: "Phenanthridinium, 5,5'-[1,2-ethanediylbis(imino-3,1-propanediyl)]bis(3,8-diamino-6-phenyl)-,dichloride,dihydrochloride" RELATED [ChEBI:] xref: ChemIDplus:61926-22-5 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_functional_parent CHEBI:42478 ! ethidium relationship: has_part CHEBI:52843 ! ethidium homodimer tetracation relationship: has_role CHEBI:24853 ! intercalator relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52057 name: N-acetylphosphinothricin def: "An acetamide that has formula C7H14NO5P." [] synonym: "2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC(CCP(C)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=VZVQOWUYAAWBCP-SOMQBULBCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:22160 ! acetamides relationship: has_functional_parent CHEBI:52136 ! phosphinothricin [Term] id: CHEBI:52058 name: 5-hydroxyfurocoumarin def: "A furanocoumarin which bears a hydroxy group at position 5." [] synonym: "5-hydroxyfuranocoumarin" RELATED [SUBMITTER:] synonym: "5-hydroxyfuranocoumarins" RELATED [SUBMITTER:] synonym: "5-hydroxyfurocoumarins" RELATED [SUBMITTER:] synonym: "an 5-hydroxyfurocoumarin" RELATED [SUBMITTER:] synonym: "C11HO4R5" RELATED FORMULA [SUBMITTER:] synonym: "Oc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12" RELATED SMILES [ChEBI:] is_a: CHEBI:24128 ! furanocoumarin [Term] id: CHEBI:52059 name: hetacillin(1-) def: "A penicillinate anion that has formula C19H22N3O4S." [] synonym: "(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H22N3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1/fC19H22N3O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DXVUYOAEDJXBPY-LMUDBMFTDH" RELATED InChIKey [ChEBI:] xref: Beilstein:5405766 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:5683 ! hetacillin [Term] id: CHEBI:52060 name: metampicillin def: "A penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side group." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanic acid" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C17H19N3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1/f/h19,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZECHKJQHUVANE-ABOXOVTGDB" RELATED InChIKey [ChEBI:] synonym: "metampicillin" RELATED INN [KEGG DRUG:] xref: CiteXplore:12569987 "PubMed citation" xref: KEGG DRUG:6489-97-0 "CAS Registry Number" xref: KEGG DRUG:D07234 "KEGG DRUG" xref: Patent:BE661232 "Patent" xref: Patent:GB1081093 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52062 ! metampicillin(1-) [Term] id: CHEBI:52061 name: 5-methoxyfurocoumarin def: "A furanocoumarin which bears a methoxy group at position 5." [] synonym: "5-methoxyfuranocoumarin" RELATED [SUBMITTER:] synonym: "5-methoxyfuranocoumarins" RELATED [SUBMITTER:] synonym: "5-methoxyfurocoumarins" RELATED [SUBMITTER:] synonym: "an 5-methoxyfurocoumarin" RELATED [SUBMITTER:] synonym: "C12H3O4R5" RELATED FORMULA [SUBMITTER:] synonym: "COc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12" RELATED SMILES [ChEBI:] is_a: CHEBI:24128 ! furanocoumarin [Term] id: CHEBI:52062 name: metampicillin(1-) def: "A penicillinate anion that has formula C17H18N3O4S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H18N3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/p-1/t10-,11-,12+,15-/m1/s1/fC17H18N3O4S/h19H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZECHKJQHUVANE-UGOHKTNADQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:52060 ! metampicillin [Term] id: CHEBI:52063 name: metampicillin sodium def: "An organic sodium salt that has formula C17H18N3O4S.Na." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H18N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "C17H18N3O4S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C17H19N3O4S.Na/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9;/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24);/q;+1/p-1/t10-,11-,12+,15-;/m1./s1/fC17H18N3O4S.Na/h19H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CRTBAVDGJWEWNJ-FCKCDMAFDR" RELATED InChIKey [ChEBI:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate" RELATED [ChEBI:] xref: KEGG DRUG:D08191 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52062 ! metampicillin(1-) [Term] id: CHEBI:52064 name: methicillin(1-) alt_id: CHEBI:153731 def: "A penicillinate anion that has formula C17H19N2O6S." [] synonym: "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-(2,6-dimethoxybenzamido)penicillanate" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H19N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1/fC17H19N2O6S/h18H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RJQXTJLFIWVMTO-RCVUXSCEDM" RELATED InChIKey [ChEBI:] xref: Beilstein:4770226 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:6827 ! methicillin [Term] id: CHEBI:52065 name: methicillin sodium alt_id: CHEBI:116716 alt_id: CHEBI:288457 def: "An organic sodium salt that has formula C17H19N2NaO6S." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H19N2NaO6S" RELATED FORMULA [ChEBI:] synonym: "C17H19N2O6S.Na" RELATED FORMULA [ChemIDplus:] synonym: "Dimocillin sodium" RELATED [ChemIDplus:] synonym: "InChI=1/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1/fC17H19N2O6S.Na/h18H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MGFZNWDWOKASQZ-VHBNDMRADV" RELATED InChIKey [ChEBI:] synonym: "Methicillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "Meticillin sodium" RELATED [ChemIDplus:] synonym: "Meticillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate" RELATED [ChEBI:] xref: Beilstein:4778015 "Beilstein Registry Number" xref: ChemIDplus:132-92-3 "CAS Registry Number" xref: Patent:US2951839 "Patent" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52064 ! methicillin(1-) [Term] id: CHEBI:52066 name: mezlocillin(1-) def: "A penicillinate anion that has formula C21H24N5O8S2." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C21H24N5O8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17-/m1/s1/fC21H24N5O8S2/h22-23H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YPBATNHYBCGSSN-CBORSTOPDV" RELATED InChIKey [ChEBI:] xref: Beilstein:6049324 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:6919 ! mezlocillin [Term] id: CHEBI:52067 name: mezlocillin sodium def: "An organic sodium salt that has formula C21H24N5O8S2.Na." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C21H24N5NaO8S2" RELATED FORMULA [ChEBI:] synonym: "C21H24N5O8S2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1/fC21H24N5O8S2.Na/h22-23H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GTGQRSIMEUWHPA-ZYAFXFAYDE" RELATED InChIKey [ChEBI:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" RELATED [ChEBI:] xref: Beilstein:6051016 "Beilstein Registry Number" xref: KEGG DRUG:59798-30-0 "CAS Registry Number" xref: KEGG DRUG:D05022 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52066 ! mezlocillin(1-) [Term] id: CHEBI:52068 name: mezlocillin sodium monohydrate def: "A hydrate that has formula C21H26N5NaO9S2." [] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C21H24N5O8S2.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C21H26N5NaO9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/q;+1;/p-1/t12-,13-,14+,17-;;/m1../s1/fC21H24N5O8S2.Na.H2O/h22-23H;;/q-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=CZXDIDROKIDGNE-JQEMSFHIDG" RELATED InChIKey [ChEBI:] synonym: "sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate" RELATED [IUPAC:] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate hydrate" RELATED [ChEBI:] xref: KEGG DRUG:80495-46-1 "CAS Registry Number" xref: KEGG DRUG:D02221 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:52067 ! mezlocillin sodium [Term] id: CHEBI:52069 name: 3,5-dihydroxybiphenyl def: "A biphenyl that has formula C12H10O2." [] synonym: "biphenyl-3,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8,13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=UAVUNEWOYVVSEF-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)cc(c1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1867112 "Beilstein Registry Number" is_a: CHEBI:22888 ! biphenyls [Term] id: CHEBI:52070 name: senecionine N-oxide alt_id: CHEBI:545760 def: "A N-oxide that has formula C18H25NO6." [] synonym: "12-hydroxysenecionan-11,16-dione 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "C18H25NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLGBHVNNYDZWGZ-GPUZEBNTBV" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15612 "KEGG COMPOUND" is_a: CHEBI:35580 ! N-oxide relationship: has_functional_parent CHEBI:9107 ! senecionine [Term] id: CHEBI:52071 name: dextran def: "A (1->6)-alpha-D-glucan which has extra branching consisting of (1->2), (1->3) or (1->4) linkages." [] synonym: "(C12H20O10)n" RELATED FORMULA [ChEBI:] synonym: "dextran" RELATED INN [KEGG DRUG:] synonym: "Dextran 40" RELATED [ChemIDplus:] synonym: "Dextran 70" RELATED [ChemIDplus:] synonym: "dextrano" RELATED INN [ChemIDplus:] synonym: "dextrans" RELATED [ChEBI:] synonym: "dextranum" RELATED INN [ChemIDplus:] xref: ChemIDplus:9004-54-0 "CAS Registry Number" xref: KEGG DRUG:D00060 "KEGG DRUG" is_a: CHEBI:18269 ! (1->6)-alpha-D-glucan relationship: has_role CHEBI:50249 ! anticoagulant [Term] id: CHEBI:52072 name: ethyl eosin def: "An organic potassium salt that has formula C22H11Br4KO5." [] synonym: "[K+].CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "C22H11Br4KO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H12Br4O5.K/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;/q;+1/p-1/fC22H11Br4O5.K/h27h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=UKZQEOHHLOYJLY-ALUYGQQOCQ" RELATED InChIKey [ChEBI:] synonym: "potassium 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "Potassium ethyl o-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" RELATED [ChemIDplus:] xref: ChemIDplus:6359-05-3 "CAS Registry Number" is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52844 ! ethyl eosin anion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52073 name: parbenate def: "A benzoate ester that has formula C11H15NO2." [] synonym: "C11H15NO2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "ethyl 4-(dimethylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl-p-Dimethylaminobenzoate" RELATED [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FZUGPQWGEGAKET-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:2210233 "Beilstein Registry Number" xref: ChemIDplus:10287-53-3 "CAS Registry Number" xref: NIST Chemistry WebBook:10287-53-3 "CAS Registry Number" is_a: CHEBI:36054 ! benzoate ester [Term] id: CHEBI:52074 name: EVOblue-30 dye def: "An iminium betaine that has formula C21H25N3O6S." [] synonym: "3-[{3-[(2-carboxyethyl)(methyl)iminio]-3H-phenoxazin-7-yl}(ethyl)amino]propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H25N3O6S" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25N3O6S/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCTKCVWZEGPPCK-LNNLXFCOCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35285 ! iminium betaine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52075 name: all-trans-13,14-dihydroretinol def: "A retinol that has formula C20H32O." [] synonym: "13,14-Dihydroretinol" RELATED [KEGG COMPOUND:] synonym: "13,14-dihydroretinol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "CC(CCO)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=OVBOQVAIYMSUDT-HRYGCDPOBV" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C15492 "KEGG COMPOUND" is_a: CHEBI:50211 ! retinol [Term] id: CHEBI:52076 name: gibberellin A3 O-beta-D-glucoside def: "A beta-D-glucoside that has formula C25H32O11." [] synonym: "(1R,2R,5S,8S,9S,10R,12S)-12-(beta-D-glucopyranosyloxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-(beta-D-glucopyranosyloxy)-2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C25H32O11" RELATED FORMULA [SUBMITTER:] synonym: "InChI=1/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=WUTOEZVIPGBMEA-PVNYGTHZDV" RELATED InChIKey [ChEBI:] xref: SUBMITTER:C04070 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:28833 ! gibberellin A3 [Term] id: CHEBI:52077 name: FM 1-43 dye alt_id: CHEBI:537319 def: "A pyridinium salt that has formula C30H49Br2N3." [] synonym: "4-[2-[4-(dibutylamino)phenyl]ethenyl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" RELATED [ChEBI:] synonym: "4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "C30H49Br2N3" RELATED FORMULA [ChEBI:] synonym: "FM1-43" RELATED [ChemIDplus:] synonym: "InChI=1/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2/fC30H49N3.2Br/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZUVCAGXYLMFEC-VSCZIYABCE" RELATED InChIKey [ChEBI:] synonym: "N-(3-(triethylammonium)propyl)-4-(4-(dibutylamino)styryl)pyridinium" RELATED [ChemIDplus:] xref: ChemIDplus:149838-22-2 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:52850 ! FM 1-43(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52078 name: FM 4-64 dye def: "An organic bromide salt that has formula C34H53Br2N3." [] synonym: "4-[6-[4-(diethylamino)phenyl]-1,3,5-hexatrien-1-yl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" RELATED [ChEBI:] synonym: "4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].[Br-].[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "C34H53Br2N3" RELATED FORMULA [ChEBI:] synonym: "FM4-64" RELATED [ChEBI:] synonym: "InChI=1/C34H53N3.2BrH/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5;;/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3;2*1H/q+2;;/p-2/fC34H53N3.2Br/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLCOJTKDARPCKE-GTLHGHBWCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:52856 ! FM 4-64(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52079 name: N-acetyl-D-hexosamine 1-phosphate def: "A hexosamine phosphate that has formula C8H16NO9P." [] synonym: "2-acetamido-2-deoxy-1-O-phosphonohexopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-hexopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-BMHXCYGKCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:24584 ! hexosamine phosphate [Term] id: CHEBI:52080 name: fura red def: "A 1-benzofuran substituted at position 2 by a (5-oxo-2-thioxoimidazolidin-4-ylidene)methyl group, and at C-5 and C-6 by heavily substituted oxygen and nitrogen functionalities respectively." [] synonym: "(acetyloxy)methyl [{2-[(acetyloxy)methoxy]-2-oxoethyl}(5-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-5-methylphenoxy]ethoxy}-2-[(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]-1-benzofuran-6-yl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O" RELATED SMILES [ChEBI:] synonym: "C41H44N4O20S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H44N4O20S/c1-23-6-7-31(44(15-36(50)61-19-57-24(2)46)16-37(51)62-20-58-25(3)47)34(10-23)55-8-9-56-35-12-28-11-29(13-30-40(54)43-41(66)42-30)65-33(28)14-32(35)45(17-38(52)63-21-59-26(4)48)18-39(53)64-22-60-27(5)49/h6-7,10-14H,8-9,15-22H2,1-5H3,(H2,42,43,54,66)/f/h42-43H" RELATED InChI [ChEBI:] synonym: "InChIKey=MCEXQZRGUKALLT-DBVKRTKPCR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:149732-62-7 "CAS Registry Number" is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52081 name: fura-2 dye def: "A 1,3-oxazole that has formula C28H22K5N3O14." [] synonym: "5-Oxazolecarboxylic acid, 2-(6-(bis(carboxymethyl)amino)-5-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)-2-benzofuranyl)-, pentapotassium salt" RELATED [ChEBI:] synonym: "[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C28H22K5N3O14" RELATED FORMULA [ChEBI:] synonym: "fura-2, pentapotassium salt" RELATED [ChEBI:] synonym: "InChI=1/C28H27N3O14.5K/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39;;;;;/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;;/q;5*+1/p-5/fC28H22N3O14.5K/q-5;5m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIBFFCSCYSYOAN-UBHQYQPJCC" RELATED InChIKey [ChEBI:] synonym: "pentapotassium 2-(6-[bis(carboxylatomethyl)amino]-5-{[2-({2-[bis(carboxylatomethyl)amino]phenyl}oxy)ethyl]oxy}-1-benzofuran-2-yl)-4,5-dihydro-1,3-oxazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46812 ! 1,3-oxazoles is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52860 ! fura-2(5-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52082 name: pibenzimol def: "A bibenzimidazole that has formula C25H24N6O." [] synonym: "4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol" RELATED [ChemIDplus:] synonym: "4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Bisbenzimidazole" RELATED [ChemIDplus:] synonym: "C25H24N6O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Hoe-33258" RELATED [ChemIDplus:] synonym: "HOECHST 33258" RELATED [ChEBI:] synonym: "InChI=1/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)/f/h28-29H" RELATED InChI [ChEBI:] synonym: "InChIKey=INAAIJLSXJJHOZ-LKHHGCNMCD" RELATED InChIKey [ChEBI:] synonym: "p-(5-(5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)phenol" RELATED [ChemIDplus:] xref: Beilstein:6355761 "Beilstein Registry Number" xref: ChemIDplus:23491-44-3 "CAS Registry Number" is_a: CHEBI:46884 ! bibenzimidazole is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52083 name: pyranine def: "An organosulfonate oxoanion that has formula C16H7Na3O10S3." [] synonym: "11389 Green" RELATED [ChemIDplus:] synonym: "8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt" RELATED [ChemIDplus:] synonym: "8-Hydroxypyrene-1,3,6-trisulfonic acid sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C16H7Na3O10S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/fC16H7O10S3.3Na/q-3;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=KXXXUIKPSVVSAW-UQUXAYMMCI" RELATED InChIKey [ChEBI:] synonym: "Japan Green 204" RELATED [ChemIDplus:] synonym: "Solvent Green 7" RELATED [ChemIDplus:] synonym: "Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate" RELATED [ChemIDplus:] synonym: "trisodium 8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4107272 "Beilstein Registry Number" xref: ChemIDplus:6358-69-6 "CAS Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_parent_hydride CHEBI:39106 ! pyrene relationship: has_part CHEBI:52861 ! pyranine(3-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52084 name: Indo-1 dye def: "An indole that has formula C32H31N3O12." [] synonym: "2-(4-[bis(carboxymethyl)amino]-3-{[2-({2-[bis(carboxymethyl)amino]-5-methylphenyl}oxy)ethyl]oxy}phenyl)-1H-indole-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H31N3O12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)/f/h36,38,40,42,44H" RELATED InChI [ChEBI:] synonym: "InChIKey=AMHAQOBUZCQMHN-CMFFICLDCI" RELATED InChIKey [ChEBI:] synonym: "Indo 1" RELATED [ChemIDplus:] xref: ChemIDplus:96314-96-4 "CAS Registry Number" is_a: CHEBI:24828 ! indoles relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52086 name: glyceollin III def: "A benzofuropyranochromene that has formula C20H18O5." [] synonym: "(2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C20H18O5" RELATED FORMULA [SUBMITTER:] synonym: "InChI=1/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIYTVBARXCVVHZ-RYGJVYDSBV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:61080-23-7 "CAS Registry Number" xref: SUBMITTER:61080-23-7 "CAS Registry Number" xref: SUBMITTER:C15511 "KEGG COMPOUND" is_a: CHEBI:52130 ! benzofuropyranochromene [Term] id: CHEBI:52087 name: difluoromethyl group def: "A group derived from difluoromethane by removal of a hydrogen atom." [] synonym: "-CHF2" RELATED [SUBMITTER:] synonym: "CHF2" RELATED FORMULA [ChEBI:] synonym: "CHF2-" RELATED [SUBMITTER:] is_a: CHEBI:50491 ! haloalkyl group relationship: is_substituent_group_from CHEBI:47855 ! difluoromethane [Term] id: CHEBI:52088 name: methoxycarbonyl group def: "An organyl group of formula -COOMe." [] synonym: "-COOMe" RELATED [SUBMITTER:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] synonym: "methoxycarbonyl" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:52090 name: methoxide def: "An ion of formula CH3O(-)." [] synonym: "C[O-]" RELATED SMILES [ChEBI:] synonym: "CH3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH3O/c1-2/h1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBTOZLQBSIZIKS-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "methoxide ion" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:17790 ! methanol [Term] id: CHEBI:52091 name: 3-chloroperbenzoic acid alt_id: CHEBI:595863 def: "A peroxy acid that has formula C7H5ClO3." [] synonym: "3-chlorobenzenecarboperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloroperoxybenzoic acid" RELATED [ChemIDplus:] synonym: "C7H5ClO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NHQDETIJWKXCTC-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "m-Chlorobenzoyl hydroperoxide" RELATED [ChemIDplus:] synonym: "m-CPBA" RELATED [SUBMITTER:] synonym: "MCPBA" RELATED [SUBMITTER:] synonym: "meta-chloroperbenzoic acid" RELATED [SUBMITTER:] synonym: "meta-chloroperoxybenzoic acid" RELATED [SUBMITTER:] synonym: "OOC(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] xref: Beilstein:608317 "Beilstein Registry Number" xref: ChemIDplus:937-14-4 "CAS Registry Number" xref: NIST Chemistry WebBook:937-14-4 "CAS Registry Number" is_a: CHEBI:52094 ! peroxy acid [Term] id: CHEBI:52092 name: ethoxide def: "An organic anion that has formula C2H5O." [] synonym: "C2H5O" RELATED FORMULA [ChEBI:] synonym: "CC[O-]" RELATED SMILES [ChEBI:] synonym: "ethoxy anion" RELATED [ChEBI:] synonym: "InChI=1/C2H5O/c1-2-3/h2H2,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HHFAWKCIHAUFRX-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1839415 "Beilstein Registry Number" is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:16236 ! ethanol [Term] id: CHEBI:52093 name: N-methylmorpholine N-oxide def: "A morpholine N-oxide that has formula C5H11NO2." [] synonym: "4-methylmorpholine 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylmorpholine N-oxide" RELATED [ChemIDplus:] synonym: "4-Methylmorpholine-4-oxide" RELATED [ChEBI:] synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN1(=O)CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LFTLOKWAGJYHHR-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N-Methylmorpholine 4-oxide" RELATED [NIST Chemistry WebBook:] synonym: "N-Methylmorpholine oxide" RELATED [NIST Chemistry WebBook:] synonym: "NMO" RELATED [SUBMITTER:] xref: Beilstein:507437 "Beilstein Registry Number" xref: ChemIDplus:7529-22-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7529-22-8 "CAS Registry Number" is_a: CHEBI:52095 ! morpholine N-oxide [Term] id: CHEBI:52094 name: peroxy acid def: "An acid in which an acidic -OH group has been replaced by an -OOH group." [] synonym: "CHO3R" RELATED FORMULA [ChEBI:] synonym: "peracid" RELATED [ChEBI:] synonym: "peracids" RELATED [ChEBI:] synonym: "peroxy acids" RELATED [ChEBI:] is_a: CHEBI:24833 ! oxoacid [Term] id: CHEBI:52095 name: morpholine N-oxide synonym: "morpholine N-oxides" RELATED [ChEBI:] is_a: CHEBI:35580 ! N-oxide is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:52096 name: sodium ethoxide synonym: "[Na+].CC[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O.Na/c1-2-3;/h2H2,1H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDRKDTQENPPHOJ-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52092 ! ethoxide [Term] id: CHEBI:52097 name: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide def: "An organic iodide salt that has formula C25H27Cl4IN4." [] synonym: "1,1',3,3'-Tetraethyl-5,5',6,6'-tetrachlorobenzimidazolocarbocyanine iodide" RELATED [ChemIDplus:] synonym: "5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-2-benzimidazolinylidene)propenyl)-1,3-diethylbenzimidazolium iodide" RELATED [ChemIDplus:] synonym: "5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "Bis(5,6-dichloro-1,3-diethyl-2-benzimidazole)trimethinecyanine iodide" RELATED [ChemIDplus:] synonym: "C25H27Cl4IN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H27Cl4N4.HI/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1/fC25H27Cl4N4.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYNNIUVBDKICAX-CFGMIMHSCE" RELATED InChIKey [ChEBI:] synonym: "JC-1" RELATED [ChemIDplus:] synonym: "JC1 dye" RELATED [ChEBI:] xref: Beilstein:6110369 "Beilstein Registry Number" xref: ChemIDplus:3520-43-2 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52862 ! 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52098 name: JOJO-1 dye def: "An organic iodide salt that has formula C47H56I4N8O2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C47H56I4N8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C47H56N8O2.4HI/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2;;;;/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3;4*1H/q+4;;;;/p-4/fC47H56N8O2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RUYSLLNKJLKJDL-DFNUKKCMCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52863 ! JOJO-1(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:520985 name: almotriptan def: "An indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position." [] synonym: "1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine" RELATED [ChemIDplus:] synonym: "almotriptan" RELATED INN [ChemIDplus:] synonym: "C17H25N3O2S" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WKEMJKQOLOHJLZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8789271 "Beilstein Registry Number" xref: ChEMBL:17870541 "PubMed citation" xref: ChemIDplus:154323-57-6 "CAS Registry Number" xref: DrugBank:DB00918 "DrugBank" xref: KEGG DRUG:154323-57-6 "CAS Registry Number" xref: KEGG DRUG:D02824 "KEGG DRUG" xref: Patent:US5565447 "Patent" xref: Patent:WO942460 "Patent" is_a: CHEBI:24828 ! indoles is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:35358 ! sulfonamide relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35941 ! serotonergic agonist relationship: has_role CHEBI:50514 ! vasoconstrictor agent [Term] id: CHEBI:52099 name: exciton def: "An organic perchlorate salt that has formula C21H23ClN2O4S." [] synonym: "2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C21H23ClN2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/fC21H23N2S.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWTLKTVVDHEQMM-SUAZWZNDCZ" RELATED InChIKey [ChEBI:] synonym: "Lds-751" RELATED [ChemIDplus:] synonym: "Styryl 8 perchlorate" RELATED [ChEBI:] xref: ChemIDplus:76433-29-9 "CAS Registry Number" is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52864 ! exciton(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52100 name: LDS 751 dye def: "An organic perchlorate salt that has formula C25H30ClN3O4." [] synonym: "6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C25H30ClN3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H30N3.ClHO4/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3;2-1(3,4)5/h7-19H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1/fC25H30N3.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGBAVQUHSKYMTC-UCSSMCJVCM" RELATED InChIKey [ChEBI:] synonym: "Quinolinium, 6-(dimethylamino)-2-[4-[4-(dimethylamino)phenyl]-1,3-butadienyl]-1-ethyl, perchlorate" RELATED [ChEBI:] is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52865 ! LDS 751(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52101 name: lissamine rhodamine def: "An organosulfonate oxoanion that has formula C29H33N2NaO7S2." [] synonym: "[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "Acid Red 52" RELATED [ChemIDplus:] synonym: "Acid Red XB" RELATED [ChemIDplus:] synonym: "Acid Rhodamine B" RELATED [ChemIDplus:] synonym: "Amido Rhodamine B" RELATED [ChemIDplus:] synonym: "C29H33N2NaO7S2" RELATED FORMULA [ChEBI:] synonym: "Food Red 106" RELATED [ChemIDplus:] synonym: "InChI=1/C29H34N2O7S2.Na/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4;/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37);/q;+1/p-1/fC29H33N2O7S2.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XJENLUNLXRJLEZ-CSZAVBODCW" RELATED InChIKey [ChEBI:] synonym: "Kiton Rhodamine B" RELATED [ChemIDplus:] synonym: "sodium 4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulforhodamine B" RELATED [ChemIDplus:] synonym: "Xylene Red B" RELATED [ChemIDplus:] xref: ChemIDplus:3520-42-1 "CAS Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52866 ! lissamine rhodamine anion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52102 name: biotin-valyl-alanyl-aspartyl-fluoromethyl ketone def: "A cell permeable inhibitor for caspase proteases." [] synonym: "[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "b-VAD-fmk" RELATED [SUBMITTER:] synonym: "biotin-VAD-FMK" RELATED [ChEBI:] synonym: "biotin-valyl-alanyl-aspartyl-fluoromethylketone" RELATED [ChEBI:] synonym: "biotinyl-VAD-FMK" RELATED [ChEBI:] synonym: "biotinyl-Val-Ala-Asp-CH2F" RELATED [ChEBI:] synonym: "C23H36FN5O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H36FN5O7S/c1-11(2)19(22(35)25-12(3)21(34)26-13(8-18(32)33)15(30)9-24)28-17(31)7-5-4-6-16-20-14(10-37-16)27-23(36)29-20/h11-14,16,19-20H,4-10H2,1-3H3,(H,25,35)(H,26,34)(H,28,31)(H,32,33)(H2,27,29,36)/t12-,13-,14-,16-,19-,20-/m0/s1/f/h25-29,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=NENCFBUASFVKCT-CNHADUMODS" RELATED InChIKey [ChEBI:] synonym: "N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:47923 ! tripeptide relationship: has_part CHEBI:22885 ! biotinyl group relationship: has_role CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:521021 name: 4-(butylamino)benzoic acid synonym: "CCCCNc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YCCRFDDXAVMSLM-NDKGDYFDCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:33856 ! aromatic amino acid [Term] id: CHEBI:52103 name: LoLo-1 dye def: "An organic iodide salt that has formula C47H54Br2I4N8S2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C47H54Br2I4N8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C47H54Br2N8S2.4HI/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2;;;;/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3;4*1H/q+4;;;;/p-4/fC47H54Br2N8S2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTHOOPKJNUQDMN-ZEFUTWRBCY" RELATED InChIKey [ChEBI:] synonym: "LOLO-1 iodide" RELATED [ChEBI:] is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52867 ! LoLo-1(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52104 name: lucifer yellow dye def: "An organic lithium salt that has formula C13H8Li2N4O9S2." [] synonym: "[Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C13H8Li2N4O9S2" RELATED FORMULA [ChEBI:] synonym: "dilithium 6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C13H10N4O9S2.2Li/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15;;/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/fC13H8N4O9S2.2Li/h16H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=DLBFLQKQABVKGT-JRWPHIGHCA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:77944-88-8 "CAS Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:52105 ! organic lithium salt relationship: has_functional_parent CHEBI:40071 ! 4-amino-1,8-naphthalimide relationship: has_part CHEBI:52868 ! lucifer yellow anion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52105 name: organic lithium salt is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:52106 name: lucifer yellow carbohydrazide dye def: "An organic lithium salt that has formula C13H9Li2N5O9S2." [] synonym: "[Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C13H9Li2N5O9S2" RELATED FORMULA [ChEBI:] synonym: "dilithium 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C13H11N5O9S2.2Li/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15;;/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/fC13H9N5O9S2.2Li/h16-17H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=RPKCZJYDUKVMGF-RBJXOWMZCV" RELATED InChIKey [ChEBI:] synonym: "Lucifer Yellow CH" RELATED [ChemIDplus:] xref: Beilstein:4644601 "Beilstein Registry Number" xref: ChemIDplus:67769-47-5 "CAS Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:52105 ! organic lithium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52107 name: fluorescein bis-arsenide alt_id: CHEBI:552221 def: "A xanthene dye that has formula C24H18As2O5S4." [] synonym: "2-(4,5-di-1,3,2-dithiarsolan-2-yl-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H18As2O5S4" RELATED FORMULA [ChEBI:] synonym: "FlAsH" RELATED [ChEBI:] synonym: "Fluorescein arsenical helix binder" RELATED [ChEBI:] synonym: "InChI=1/C24H18As2O5S4/c27-17-7-5-15-19(13-3-1-2-4-14(13)24(29)30)16-6-8-18(28)21(26-34-11-12-35-26)23(16)31-22(15)20(17)25-32-9-10-33-25/h1-8,27H,9-12H2,(H,29,30)/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=KCPRYVGBEBFLIG-PKRZOPRNCG" RELATED InChIKey [ChEBI:] synonym: "Lumio Green" RELATED [ChEBI:] synonym: "OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12" RELATED SMILES [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52108 name: resorufin bis-arsenide def: "A xanthene dye that has formula C16H13As2NO3S4." [] synonym: "4,6-di-1,3,2-dithiarsolan-2-yl-7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13As2NO3S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H13As2NO3S4/c20-11-3-1-9-15(13(11)17-23-5-6-24-17)22-16-10(19-9)2-4-12(21)14(16)18-25-7-8-26-18/h1-4,20H,5-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UNIBJWQHKWCMGJ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Lumio Red" RELATED [ChEBI:] synonym: "Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1" RELATED SMILES [ChEBI:] synonym: "ReAsH-EDT2" RELATED [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52109 name: ethoxycarbonyl group alt_id: CHEBI:42337 alt_id: CHEBI:52089 def: "An organyl group of formula -COOEt." [] synonym: "-COOEt" RELATED [SUBMITTER:] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] synonym: "carbethoxy" RELATED [ChEBI:] synonym: "carbethoxy group" RELATED [ChEBI:] synonym: "ethoxycarbonyl" RELATED [ChEBI:] synonym: "ETHOXYCARBONYL GROUP" EXACT [PDBeChem:] xref: PDBeChem:ETO "PDBeChem" is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:52110 name: DND-167 dye def: "A morpholine that has formula C24H28N2O2." [] synonym: "4,4'-(anthracene-9,10-diyldimethanediyl)dimorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C24H28N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H28N2O2/c1-2-6-20-19(5-1)23(17-25-9-13-27-14-10-25)21-7-3-4-8-22(21)24(20)18-26-11-15-28-16-12-26/h1-8H,9-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VLLFXWZDQHOGLC-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "LysoSensor Blue DND-167" RELATED [ChEBI:] xref: Beilstein:336905 "Beilstein Registry Number" is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52111 name: DND-192 dye def: "An anthracene that has formula C20H24N2." [] synonym: "anthracene-9,10-diylbis(N,N-dimethylmethanamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2/c1-21(2)13-19-15-9-5-7-11-17(15)20(14-22(3)4)18-12-8-6-10-16(18)19/h5-12H,13-14H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ADZLKYIUIDQSBV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "LysoSensor Blue DND-192" RELATED [ChEBI:] xref: Beilstein:8215847 "Beilstein Registry Number" is_a: CHEBI:46955 ! anthracenes relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52112 name: DND-153 dye def: "An organic heteropentacyclic compound that has formula C22H20N4O." [] synonym: "3-{[2-(dimethylamino)ethyl]amino}-7H-benzimidazo[2,1-a]benzo[de]isoquinolin-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H20N4O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H20N4O/c1-25(2)13-12-23-17-11-10-15-20-14(17)6-5-7-16(20)22(27)26-19-9-4-3-8-18(19)24-21(15)26/h3-11,23H,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LYRLCJQODZGYDV-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "LysoSensor Green DND-153" RELATED [ChEBI:] is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52113 name: DND-160 dye def: "A 1,3-oxazole that has formula C20H22N4O3." [] synonym: "2-(4- pyridyl)-5-((4-(2-dimethylaminoethylamino-carbamoyl)methoxy)phenyl)oxazole" RELATED [ChEBI:] synonym: "C20H22N4O3" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N4O3/c1-24(2)12-11-22-19(25)14-26-17-5-3-16(4-6-17)20-23-13-18(27-20)15-7-9-21-10-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=RPIXXMOFBZXOQR-QWOVJGMICE" RELATED InChIKey [ChEBI:] synonym: "LysoSensor YellowBlue DND-160" RELATED [ChEBI:] synonym: "N-[2-(dimethylamino)ethyl]-2-{[4-(5-pyridin-4-yl-1,3-oxazol-2-yl)phenyl]oxy}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "PDMPO" RELATED [ChEBI:] xref: Beilstein:10579934 "Beilstein Registry Number" is_a: CHEBI:46812 ! 1,3-oxazoles relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52115 name: DND-22 dye def: "A hydrochloride that has formula C24H38Cl4N4." [] synonym: "C24H38Cl4N4" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H34N4.4ClH/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23;;;;/h5-12,25-26H,13-18H2,1-4H3;4*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=XREPHSYKOHUZPZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "LysoTracker Blue DND-22" RELATED [ChEBI:] synonym: "N(1),N(1)'-(anthracene-9,10-diyldimethanediyl)bis(N(2),N(2)-dimethylethane-1,2-diamine) tetrahydrochloride" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:134778 ! N,N'-Bis(2-(dimethylamino)ethyl)-9,10-anthracenebis(methylamine) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52116 name: DND-26 dye def: "A BODIPY dye that has formula C18H25BF2N4O." [] synonym: "(N-[2-(dimethylamino)ethyl]-3-{2-[(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}propanamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H25BF2N4O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H25BF2N4O/c1-13-11-14(2)24-17(13)12-16-6-5-15(25(16)19(24,20)21)7-8-18(26)22-9-10-23(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,22,26)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=SXZBATLAPYSXND-QWOVJGMICK" RELATED InChIKey [ChEBI:] synonym: "LysoTracker Green DND-26" RELATED [ChEBI:] is_a: CHEBI:51123 ! BODIPY dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52117 name: DND-99 dye def: "A BODIPY dye that has formula C20H24BF2N5O." [] synonym: "(3-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN(1))methylidene]-2H-pyrrol-5-yl-kappaN}-N-[2-(dimethylamino)ethyl]propanamidato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24BF2N5O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24BF2N5O/c1-26(2)13-12-25-20(29)10-8-15-5-6-16-14-17-7-9-19(18-4-3-11-24-18)28(17)21(22,23)27(15)16/h3-7,9,11,14,24H,8,10,12-13H2,1-2H3,(H,25,29)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=DYYUXMKNXUZBMO-LNNLXFCOCR" RELATED InChIKey [ChEBI:] synonym: "LysoTracker Red DND-99" RELATED [ChEBI:] is_a: CHEBI:51123 ! BODIPY dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52118 name: HCK-123 dye def: "A benzoxadiazole that has formula C16H24N6O4." [] synonym: "C16H24N6O4" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCNC(=O)CCCCCNc1ccc(c2nonc12)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N6O4/c1-21(2)11-10-18-14(23)6-4-3-5-9-17-12-7-8-13(22(24)25)16-15(12)19-26-20-16/h7-8,17H,3-6,9-11H2,1-2H3,(H,18,23)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=WIOHDRVBBRICQL-GPQMBLKYCG" RELATED InChIKey [ChEBI:] synonym: "LysoTracker Yellow HCK-123" RELATED [ChEBI:] synonym: "N-[2-(dimethylamino)ethyl]-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46829 ! benzoxadiazole relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52119 name: 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile alt_id: CHEBI:457322 def: "A 7-aminocoumarin that has formula C21H17N3O2S." [] synonym: "2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-" RELATED [ChemIDplus:] synonym: "3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-chromene-4-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17N3O2S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H17N3O2S/c1-3-24(4-2)13-9-10-14-15(12-22)19(21(25)26-17(14)11-13)20-23-16-7-5-6-8-18(16)27-20/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NDKYYKABKLOOAP-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Macrolex Fluorescence Red G" RELATED [ChEBI:] xref: Beilstein:1035977 "Beilstein Registry Number" xref: ChemIDplus:70546-25-7 "CAS Registry Number" is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52120 name: 3-(5-chlorobenzoxazol-2-yl)-7-diethylaminocoumarin def: "A 1,3-benzoxazole that has formula C20H17ClN2O3." [] synonym: "3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H17ClN2O3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H17ClN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CBNSBRVOBGWOBM-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Macrolex Fluorescence Yellow 10GN" RELATED [ChEBI:] xref: Beilstein:1087374 "Beilstein Registry Number" xref: ChemIDplus:35773-43-4 "CAS Registry Number" is_a: CHEBI:51548 ! 1,3-benzoxazoles is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52121 name: magnesium green def: "An organic potassium salt that has formula C33H17Cl2K5N2O13." [] synonym: "[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C33H17Cl2K5N2O13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H22Cl2N2O13.5K/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43;;;;;/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5/fC33H17Cl2N2O13.5K/h38-39h,36H;;;;;/q-5;5m" RELATED InChI [ChEBI:] synonym: "InChIKey=NGCVJRFIBJVSFI-AXYLLSOHCC" RELATED InChIKey [ChEBI:] synonym: "Magnesium green pentapotassium salt" RELATED [ChEBI:] synonym: "pentapotassium 2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:170516-41-3 "CAS Registry Number" is_a: CHEBI:50394 ! organic potassium salt relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52122 name: malachite green isothiocyanate def: "An organic perchlorate salt that has formula C24H24ClN3O4S." [] synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "C24H24ClN3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H24N3S.ClHO4/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4;2-1(3,4)5/h5-16H,1-4H3;(H,2,3,4,5)/q+1;/p-1/fC24H24N3S.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDKWQLRWSLILIV-NAZHYHGFCJ" RELATED InChIKey [ChEBI:] synonym: "N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium perchlorate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9242877 "Beilstein Registry Number" is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52870 ! malachite green isothiocyanate cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:521226 name: digitoxigenin 3-O-beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranoside] is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_functional_parent CHEBI:42219 ! digitoxigenin [Term] id: CHEBI:52125 name: (6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid alt_id: CHEBI:273084 def: "A monocarboxylic acid that has formula C12H8F2O5." [] synonym: "(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8F2O5" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CC(O)=O)c(=O)oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8F2O5/c1-4-5-2-7(13)10(17)9(14)11(5)19-12(18)6(4)3-8(15)16/h2,17H,3H2,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LOOHJLFUKMXKKO-YAQRNVERCV" RELATED InChIKey [ChEBI:] xref: Beilstein:8070561 "Beilstein Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:51660 ! 6,8-difluoro-7-hydroxy-4-methylcoumarin [Term] id: CHEBI:52126 name: marina blue dye def: "A carbohydrazide that has formula C12H10F2N2O4." [] synonym: "2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10F2N2O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10F2N2O4/c1-4-5-2-7(13)10(18)9(14)11(5)20-12(19)6(4)3-8(17)16-15/h2,18H,3,15H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNAHXFRERYYDHC-WYUMXYHSCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:51660 ! 6,8-difluoro-7-hydroxy-4-methylcoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52127 name: (-)-glyceollin II alt_id: CHEBI:52085 alt_id: CHEBI:91 def: "A benzofuropyranochromene that has formula C20H18O5." [] synonym: "(-)-Glyceollin II" EXACT [KEGG COMPOUND:] synonym: "(7S,12aS)-3,3-dimethyl-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene-7a,10(12aH)-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21" RELATED SMILES [ChEBI:] synonym: "C20H18O5" RELATED FORMULA [SUBMITTER:] synonym: "InChI=1/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDJVLBCETGUEBO-AZUAARDMBV" RELATED InChIKey [ChEBI:] xref: Beilstein:1664105 "Beilstein Registry Number" xref: ChemIDplus:67314-98-1 "CAS Registry Number" xref: SUBMITTER:67314-98-1 "CAS Registry Number" xref: SUBMITTER:C10422 "KEGG COMPOUND" is_a: CHEBI:52130 ! benzofuropyranochromene [Term] id: CHEBI:52128 name: benzofurofurochromene synonym: "benzofurofurochromenes" RELATED [ChEBI:] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:52129 name: merocyanine 540 def: "An organosulfonate oxoanion that has formula C26H32N3NaO6S2." [] synonym: "[Na+].[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O" RELATED SMILES [ChEBI:] synonym: "C26H32N3NaO6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/fC26H32N3O6S2.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OSQUFVVXNRMSHL-HRCFASMZCH" RELATED InChIKey [ChEBI:] synonym: "sodium 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:62796-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:62796-23-0 "CAS Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52872 ! merocyanine 540 anion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52130 name: benzofuropyranochromene is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:52131 name: mitoTracker Deep Red 633 def: "A Cy5 dye that has formula C34H36Cl2N2." [] synonym: "1-{4-[(chloromethyl)phenyl]methyl}-3,3-dimethyl-2-[5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3H-indolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-(1-{[4-(chloromethyl)phenyl]methyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1,3,3-trimethyl-3H-indolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H]C(C=C([H])C1=[N+](C)c2ccccc2C1(C)C)=CC([H])=C1N(Cc2ccc(CCl)cc2)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C34H36Cl2N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H36ClN2.ClH/c1-33(2)27-13-9-11-15-29(27)36(5)31(33)17-7-6-8-18-32-34(3,4)28-14-10-12-16-30(28)37(32)24-26-21-19-25(23-35)20-22-26;/h6-22H,23-24H2,1-5H3;1H/q+1;/p-1/fC34H36ClN2.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IRSFLEQGOMAAPU-PVTZGYHQCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37989 ! Cy5 dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52132 name: oxacillin(1-) def: "A penicillinate anion that has formula C19H18N3O5S." [] synonym: "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H18N3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1/fC19H18N3O5S/h20H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYHMGVUTGAWSP-CJSXLLFIDP" RELATED InChIKey [ChEBI:] xref: Beilstein:4278284 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:7809 ! oxacillin [Term] id: CHEBI:521326 name: vardenafil alt_id: CHEBI:46295 synonym: "CCCc1nc(C)c2C(=O)N=C(Nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=SECKRCOLJRRGGV-HXTKINSTCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46906 ! imidazotriazine is_a: CHEBI:46918 ! N-sulfonylpiperazine [Term] id: CHEBI:52133 name: mitoTracker Green FM def: "An organic chloride salt that has formula C32H24Cl5N3O." [] synonym: "2-[3-{5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}prop-1-en-1-yl]-3-methyl-1,3-benzoxazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-2-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1H-benzimidazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C" RELATED SMILES [ChEBI:] synonym: "C32H24Cl5N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H24Cl4N3O.ClH/c1-37-27-5-2-3-6-30(27)40-32(37)8-4-7-31-38(23-13-9-21(19-33)10-14-23)28-17-25(35)26(36)18-29(28)39(31)24-15-11-22(20-34)12-16-24;/h2-18H,19-20H2,1H3;1H/q+1;/p-1/fC32H24Cl4N3O.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IFTVAQUNDKGWDD-FAKDKKHNCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:521335 name: 1-isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane alt_id: CHEBI:40994 is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:52134 name: oxacillin sodium alt_id: CHEBI:131491 def: "An organic sodium salt that has formula C19H18N3NaO5S." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H18N3NaO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1/t13-,14+,17-;/m1./s1/fC19H18N3O5S.Na/h20H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VDUVBBMAXXHEQP-YZDGYYMEDT" RELATED InChIKey [ChEBI:] synonym: "oxacillin sodium salt" RELATED [ChemIDplus:] synonym: "sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" RELATED [ChEBI:] xref: Beilstein:4287093 "Beilstein Registry Number" xref: ChemIDplus:1173-88-2 "CAS Registry Number" xref: DrugBank:DB00713 "DrugBank" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52132 ! oxacillin(1-) [Term] id: CHEBI:52135 name: steroidal acyl-CoA def: "An acyl-CoA derivative in which the acyl group involved in the thioester linkage is part of a steroid C-17 side-chain." [] synonym: "steroidal acyl-CoAs" RELATED [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:52136 name: phosphinothricin alt_id: CHEBI:45066 alt_id: CHEBI:585932 alt_id: CHEBI:8139 def: "A phosphinic acid that has formula C5H12NO4P." [] synonym: "2-Amino-4-(hydroxymethylphosphinyl)butanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Amino-3-carboxypropylmethylphosphinic acid" RELATED [ChemIDplus:] synonym: "C5H12NO4P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "DL-2-Amino-4-(methylphosphino)butanoic acid" RELATED [ChemIDplus:] synonym: "glufosinate" RELATED [ChemIDplus:] synonym: "InChI=1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IAJOBQBIJHVGMQ-AUDIXQRPCZ" RELATED InChIKey [ChEBI:] synonym: "Phosphinothricin" EXACT [KEGG COMPOUND:] synonym: "PHOSPHINOTHRICIN" EXACT [PDBeChem:] xref: Beilstein:2209267 "Beilstein Registry Number" xref: ChemIDplus:51276-47-2 "CAS Registry Number" xref: KEGG COMPOUND:51276-47-2 "CAS Registry Number" xref: KEGG COMPOUND:C05042 "KEGG COMPOUND" xref: PDBeChem:PPQ "PDBeChem" is_a: CHEBI:26044 ! phosphinic acids relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:52137 name: trititanate nanotube def: "A nanotube primarily composed of H2Ti3O7 where the H atoms can be substituted by metal atoms." [] is_a: CHEBI:50880 ! titanate nanotube [Term] id: CHEBI:52138 name: 4-O-phosphohygromycin B def: "An aminoglycoside phosphate that has formula C20H38N3O16P." [] synonym: "(1R,2S,3R,5S,6R)-3-amino-2-hydroxy-5-(methylamino)-6-(phosphonooxy)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphorylhygromycin B" RELATED [ChEBI:] synonym: "C20H38N3O16P" RELATED FORMULA [SUBMITTER:] synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6+,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1/f/h31-32H" RELATED InChI [ChEBI:] synonym: "InChIKey=SYTZKXOAVUXHFS-KDCUDZLPDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:36974 ! aminoglycoside phosphate relationship: has_functional_parent CHEBI:16976 ! hygromycin B [Term] id: CHEBI:52139 name: benzylpenicillin clemizole def: "A clemizole(1+) salt that has formula C16H17N2O4S.C19H21ClN3." [] synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17N2O4S.C19H21ClN3" RELATED FORMULA [KEGG DRUG:] synonym: "C35H38ClN5O4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "clemizol-penicilina" RELATED INN [ChemIDplus:] synonym: "Clemizole penicillin" RELATED [ChemIDplus:] synonym: "clemizole penicillin" RELATED INN [ChemIDplus:] synonym: "clemizole penicilline" RELATED INN [ChemIDplus:] synonym: "Clemizolpenicillin" RELATED [ChemIDplus:] synonym: "clemizolum penicillinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H20ClN3.C16H18N2O4S/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h1-2,5-10H,3-4,11-14H2;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t;11-,12+,14-/m.1/s1/fC19H21ClN3.C16H17N2O4S/h22H;17H/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKPMEGXMKPQRTN-ITYLWSRKDL" RELATED InChIKey [ChEBI:] synonym: "penicillin G clemizole" RELATED [ChEBI:] xref: Beilstein:3895335 "Beilstein Registry Number" xref: ChemIDplus:6011-39-8 "CAS Registry Number" xref: KEGG DRUG:D07712 "KEGG DRUG" is_a: CHEBI:52147 ! clemizole(1+) salt relationship: has_part CHEBI:51354 ! benzylpenicillin(1-) relationship: has_role CHEBI:37955 ! H1-receptor antagonist [Term] id: CHEBI:521391 name: (R)-nomifensine def: "The R enantiomer of nomifensine." [] synonym: "(+)-Nomifensine" RELATED [ChemIDplus:] synonym: "(+)-Nomiphensine" RELATED [ChemIDplus:] synonym: "(4R)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine" RELATED [ChemIDplus:] synonym: "C16H18N2" RELATED FORMULA [ChEBI:] synonym: "CN1C[C@H](c2ccccc2)c2cccc(N)c2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPANQJNYNUNES-CQSZACIVBW" RELATED InChIKey [ChEBI:] xref: Beilstein:3593187 "Beilstein Registry Number" xref: ChemIDplus:89664-20-0 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" is_a: CHEBI:116225 ! nomifensine relationship: is_enantiomer_of CHEBI:180847 ! (S)-nomifensine [Term] id: CHEBI:521393 name: 3,5-di-O-caffeoyl-muco-quinic acid def: "muco-Quinic acid in which the hydroxy functions at C-3 and C-5 have been esterified with trans-caffeic acid." [] synonym: "(3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-di-O-caffeoyl-muco-quinic acid" EXACT [ChEMBL:] synonym: "C25H24O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25-/m1/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=KRZBCHWVBQOTNZ-NTHBSZPCDD" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](C[C@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:7399519 "Beilstein Registry Number" xref: ChEMBL:18029179 "PubMed citation" is_a: CHEBI:36123 ! cyclitol carboxylic acid [Term] id: CHEBI:52140 name: clemizole def: "A pyrrolidine that has formula C19H20ClN3." [] synonym: "1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole" RELATED [ChemIDplus:] synonym: "C19H20ClN3" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1" RELATED SMILES [ChEBI:] synonym: "clemizol" RELATED INN [ChemIDplus:] synonym: "clemizole" RELATED INN [ChemIDplus:] synonym: "clemizolum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CJXAEXPPLWQRFR-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:323050 "Beilstein Registry Number" xref: ChemIDplus:442-52-4 "CAS Registry Number" is_a: CHEBI:24828 ! indoles is_a: CHEBI:38260 ! pyrrolidines relationship: is_conjugate_base_of CHEBI:52146 ! clemizole(1+) [Term] id: CHEBI:52141 name: squaric acid synonym: "InChI=1/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Oc1c(O)c(=O)c1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:3992 ! cyclic ketone [Term] id: CHEBI:52142 name: flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside synonym: "C27H25O13R5" RELATED FORMULA [ChEBI:] synonym: "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosides" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: SUBMITTER:C15581 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:52143 name: flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside synonym: "C33H35O18R5" RELATED FORMULA [ChEBI:] synonym: "Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosides" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: SUBMITTER:C15582 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:5078 ! flavonol [Term] id: CHEBI:52144 name: flavonol 7-O-beta-D-glucoside synonym: "C21H16O9R4" RELATED FORMULA [ChEBI:] synonym: "Flavonol 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: SUBMITTER:C15580 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:5078 ! flavonol relationship: is_conjugate_acid_of CHEBI:58883 ! flavonolate 7-O-beta-D-glucoside [Term] id: CHEBI:52145 name: pyrrolidinium ion def: "The ion formed by protonating nitrogen in pyrrolidine." [] synonym: "C1CC[NH2+]C1" RELATED SMILES [ChEBI:] synonym: "C4H10N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1/fC4H10N/h5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWRDLPDLKQPQOW-FHRQOGIGCU" RELATED InChIKey [ChEBI:] synonym: "pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrrolidinium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:38260 ! pyrrolidines relationship: is_conjugate_acid_of CHEBI:33135 ! pyrrolidine [Term] id: CHEBI:52146 name: clemizole(1+) def: "A pyrrolidinium ion that has formula C19H21ClN3." [] synonym: "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21ClN3" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1/fC19H21ClN3/h22H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJXAEXPPLWQRFR-CCEDUUJKCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:52145 ! pyrrolidinium ion relationship: is_conjugate_acid_of CHEBI:52140 ! clemizole [Term] id: CHEBI:52147 name: clemizole(1+) salt synonym: "clemizole(1+) salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:52146 ! clemizole(1+) [Term] id: CHEBI:52148 name: benethamine def: "A secondary amine that has formula C15H17N." [] synonym: "C(Cc1ccccc1)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C15H17N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UPABQMWFWCMOFV-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N-(phenylmethyl)benzeneethanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-benzyl-2-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N-benzyl-2-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzylphenethylamine" RELATED [ChemIDplus:] synonym: "N-benzylphenethylamine" RELATED [ChEBI:] synonym: "N-phenethylbenzylamine" RELATED [ChEBI:] xref: Beilstein:2105306 "Beilstein Registry Number" xref: ChemIDplus:3647-71-0 "CAS Registry Number" xref: NIST Chemistry WebBook:3647-71-0 "CAS Registry Number" is_a: CHEBI:32863 ! secondary amine [Term] id: CHEBI:52149 name: benethamine(1+) def: "An ammonium ion that has formula C15H18N." [] synonym: "[H][N+]([H])(CCc1ccccc1)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C15H18N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/fC15H18N/h16H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPABQMWFWCMOFV-NBSFGBNUCX" RELATED InChIKey [ChEBI:] synonym: "N-benzyl-2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion [Term] id: CHEBI:52150 name: benethamine salt synonym: "benethamine salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:52149 ! benethamine(1+) [Term] id: CHEBI:52151 name: benzylpenicillin benethamine def: "A benethamine salt that has formula C31H35N3O4S." [] synonym: "[H][N+]([H])(CCc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "benethamine penicillin" RELATED INN [ChemIDplus:] synonym: "Benethamine penicillin" RELATED [ChemIDplus:] synonym: "benethamine penicillin G" RELATED [ChEBI:] synonym: "benethamine penicilline" RELATED INN [ChemIDplus:] synonym: "benethaminum penicillinum" RELATED INN [ChemIDplus:] synonym: "C31H35N3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18N2O4S.C15H17N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1/fC16H17N2O4S.C15H18N/h17H;16H/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAQPGQYDZJZOIN-LFKZAYJTDI" RELATED InChIKey [ChEBI:] synonym: "N-benzyl-2-phenylethanaminium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "N-benzyl-2-phenylethanaminium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "penicilina-benetamina" RELATED [ChemIDplus:] synonym: "penicillin G benethamine" RELATED [ChEBI:] xref: Beilstein:3883298 "Beilstein Registry Number" xref: ChemIDplus:751-84-8 "CAS Registry Number" xref: Patent:GB732559 "Patent" is_a: CHEBI:52150 ! benethamine salt relationship: has_part CHEBI:51354 ! benzylpenicillin(1-) [Term] id: CHEBI:52153 name: diethylaminoethanol alt_id: CHEBI:295686 def: "An ethanolamine that has formula C6H15NO." [] synonym: "2-(diethylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Diethylaminoethanol" RELATED [ChemIDplus:] synonym: "beta-(diethylamino)ethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxytriethylamine" RELATED [NIST Chemistry WebBook:] synonym: "C6H15NO" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCO" RELATED SMILES [ChEBI:] synonym: "DEAE" RELATED [NIST Chemistry WebBook:] synonym: "Diethyl(2-hydroxyethyl)amine" RELATED [ChemIDplus:] synonym: "InChI=1/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BFSVOASYOCHEOV-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N,N-Diethyl-2-aminoethanol" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Diethylethanolamine" RELATED [ChemIDplus:] xref: Beilstein:741863 "Beilstein Registry Number" xref: ChemIDplus:100-37-8 "CAS Registry Number" xref: NIST Chemistry WebBook:100-37-8 "CAS Registry Number" is_a: CHEBI:23981 ! ethanolamines relationship: has_parent_hydride CHEBI:35026 ! triethylamine [Term] id: CHEBI:52154 name: benzylpenicillin procaine def: "A procaine(1+) salt that has formula C29H38N4O6S." [] synonym: "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C29H38N4O6S" RELATED FORMULA [ChEBI:] synonym: "hydrogen (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)" RELATED [IUPAC:] synonym: "hydrogen 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1/fC16H17N2O4S.C13H20N2O2.H/h17H;;/q-1;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHRVRSCEWKLAHX-HCBYZDLWDK" RELATED InChIKey [ChEBI:] synonym: "Penicillin G procaine" RELATED [ChemIDplus:] synonym: "Penicillin procaine (anhydrous)" RELATED [ChemIDplus:] synonym: "Procaine benzylpenicillinate" RELATED [ChemIDplus:] xref: ChemIDplus:54-35-3 "CAS Registry Number" xref: Patent:US2515898 "Patent" is_a: CHEBI:52161 ! procaine(1+) salt relationship: has_part CHEBI:51354 ! benzylpenicillin(1-) [Term] id: CHEBI:52155 name: mitoTracker Orange def: "An organic chloride salt that has formula C24H24Cl2N2O." [] synonym: "9-[4-(chloromethyl)phenyl]-3,6-bis(dimethylamino)-Xanthylium chloride" RELATED [ChEBI:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "C24H24Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "Chloromethyltetramethylrosamine" RELATED [ChEBI:] synonym: "CMTMRos" RELATED [ChEBI:] synonym: "InChI=1/C24H24ClN2O.ClH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1/fC24H24ClN2O.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZTMEYOUQQFBJR-AXNBYLGFCV" RELATED InChIKey [ChEBI:] synonym: "N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:9494 ! tetramethylrosamine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52156 name: mitoTracker Red def: "An organic heteroheptacyclic compound that has formula C32H32Cl2N2O." [] synonym: "9-[4-(chloromethyl)phenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "C32H32Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "chloromethyl-X-rosamine" RELATED [ChEBI:] synonym: "CMXRos" RELATED [ChEBI:] synonym: "InChI=1/C32H32ClN2O.ClH/c33-19-20-9-11-21(12-10-20)28-26-17-22-5-1-13-34-15-3-7-24(29(22)34)31(26)36-32-25-8-4-16-35-14-2-6-23(30(25)35)18-27(28)32;/h9-12,17-18H,1-8,13-16,19H2;1H/q+1;/p-1/fC32H32ClN2O.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IKEOZQLIVHGQLJ-LHTHABCTCL" RELATED InChIKey [ChEBI:] synonym: "MTRed" RELATED [ChEBI:] is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52157 name: organic heteroheptacyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:52158 name: monochlorobimane def: "An organochlorine compound that has formula C10H11ClN2O2." [] synonym: "3-(chloromethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SUIPVTCEECPFIB-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "NSC602733" RELATED [ChEBI:] xref: Beilstein:4440901 "Beilstein Registry Number" xref: ChemIDplus:76421-73-3 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52159 name: N,N-bis(2,4,6-trimethylphenyl)-3,4:9,10-perylenebis(dicarboximide) def: "An organic heteroheptacyclic compound that has formula C42H30N2O4." [] synonym: "2,9-bis(2,4,6-trimethylphenyl)isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H30N2O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1c(C)cc(C)cc1C)c5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H30N2O4/c1-19-15-21(3)37(22(4)16-19)43-39(45)29-11-7-25-27-9-13-31-36-32(42(48)44(41(31)47)38-23(5)17-20(2)18-24(38)6)14-10-28(34(27)36)26-8-12-30(40(43)46)35(29)33(25)26/h7-18H,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XJCJXSPIEIOVOE-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: Beilstein:5206754 "Beilstein Registry Number" is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52160 name: procaine(1+) synonym: "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1/fC13H20N2O2.H/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MFDFERRIHVXMIY-QZTPXPMDCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:8430 ! procaine [Term] id: CHEBI:52161 name: procaine(1+) salt is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:52160 ! procaine(1+) [Term] id: CHEBI:52162 name: 7-nitrobenzoxadiazole-6-aminohexanoic acid def: "A benzoxadiazole that has formula C12H14N4O5." [] synonym: "6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid" RELATED [ChEBI:] synonym: "C12H14N4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=DJFNQJJTTPMBIL-HCKMINDGCP" RELATED InChIKey [ChEBI:] synonym: "N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid" RELATED [ChemIDplus:] synonym: "Nbd-amha" RELATED [ChemIDplus:] synonym: "NBD-X" RELATED [ChEBI:] synonym: "OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:88235-25-0 "CAS Registry Number" is_a: CHEBI:46829 ! benzoxadiazole relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52163 name: nile blue dye def: "An organic chloride salt that has formula C20H20ClN3O." [] synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "Benzo(a)phenazoxonium, 5-amino-9-(diethylamino)-,chloride" RELATED [ChemIDplus:] synonym: "C20H20ClN3O" RELATED FORMULA [ChEBI:] synonym: "Cresol Fast Violet" RELATED [ChemIDplus:] synonym: "Cresyl Fast Violet" RELATED [ChemIDplus:] synonym: "InChI=1/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1/fC20H20N3O.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJCPMUIIBDVFDM-FSHGRVJSCO" RELATED InChIKey [ChEBI:] synonym: "Nile Blue chloride" RELATED [ChemIDplus:] xref: Beilstein:3923952 "Beilstein Registry Number" xref: ChemIDplus:2381-85-3 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:52168 ! nile blue(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52164 name: nile blue perchlorate def: "An organic perchlorate salt that has formula C20H20ClN3O5." [] synonym: "5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "C20H20ClN3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H20N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12H,3-4,21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/fC20H20N3O.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXAWBBITGJLNFP-IUOMXSHACB" RELATED InChIKey [ChEBI:] synonym: "Nilblau perchlorate" RELATED [ChEBI:] xref: ChemIDplus:53340-16-2 "CAS Registry Number" is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52168 ! nile blue(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52165 name: organic perchlorate salt is_a: CHEBI:51069 ! organic halide salt [Term] id: CHEBI:52166 name: hydrabamine def: "A diamine that has formula C42H64N2." [] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C42H64N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37-,38-,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGIHQYAWBCFNPY-AZOCGYLKBU" RELATED InChIKey [ChEBI:] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:125-92-8 "CAS Registry Number" is_a: CHEBI:23666 ! diamine relationship: is_conjugate_base_of CHEBI:52170 ! hydrabamine(1+) [Term] id: CHEBI:52167 name: hydrabamine dihydrochloride def: "A hydrochloride that has formula C42H66Cl2N2." [] synonym: "C42H66Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl.Cl.[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H64N2.2ClH/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;;/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*1H/t37-,38-,39-,40-,41+,42+;;/m0../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FBGKIVBTDNVGQM-XFRAEFFKBF" RELATED InChIKey [ChEBI:] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3847468 "Beilstein Registry Number" xref: ChemIDplus:63087-59-2 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:52166 ! hydrabamine [Term] id: CHEBI:52168 name: nile blue(1+) def: "An organic heterotetracyclic compound that has formula C20H20N3O." [] synonym: "5-amino-9-(diethylamino)-6a,12a-dihydrobenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12H,3-4,21H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFQNYSNCQZCISU-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "nile blue cation" RELATED [ChEBI:] xref: Beilstein:3912711 "Beilstein Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:52169 name: nile red dye alt_id: CHEBI:340733 def: "An organic heterotetracyclic compound that has formula C20H18N2O2." [] synonym: "9-(diethylamino)-5H-benzo[a]phenoxazin-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2nc3c(cc(=O)c4ccccc34)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VOFUROIFQGPCGE-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:279110 "Beilstein Registry Number" xref: ChemIDplus:7385-67-3 "CAS Registry Number" is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52170 name: hydrabamine(1+) def: "An ammonium ion that has formula C42H65N2." [] synonym: "[H][N+]([H])(CCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "C42H65N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+1/t37-,38-,39-,40-,41+,42+/m0/s1/fC42H65N2/h43H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGIHQYAWBCFNPY-RZWANZDRDG" RELATED InChIKey [ChEBI:] synonym: "N-{2-[abieta-8(14),9(11),12-trien-18-ylamino]ethyl}abieta-8(14),9(11),12-trien-18-aminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:52166 ! hydrabamine relationship: is_conjugate_base_of CHEBI:52171 ! hydrabamine(2+) [Term] id: CHEBI:52171 name: hydrabamine(2+) def: "An ammonium ion that has formula C42H66N2." [] synonym: "[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "C42H66N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+2/t37-,38-,39-,40-,41+,42+/m0/s1/fC42H66N2/h43-44H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XGIHQYAWBCFNPY-GMOQCEGDDL" RELATED InChIKey [ChEBI:] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:52170 ! hydrabamine(1+) [Term] id: CHEBI:52172 name: nilotinib alt_id: CHEBI:526660 def: "An organofluorine compound that has formula C28H22F3N7O." [] synonym: "4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AMN 107" RELATED [ChemIDplus:] synonym: "AMN107" RELATED [ChemIDplus:] synonym: "C28H22F3N7O" RELATED FORMULA [ChEBI:] synonym: "Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/f/h35,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=HHZIURLSWUIHRB-YESWCKIVCC" RELATED InChIKey [ChEBI:] synonym: "nilotinib" RELATED INN [WHO MedNet:] synonym: "nilotinibum" RELATED INN [ChEBI:] xref: ChemIDplus:641571-10-0 "CAS Registry Number" xref: KEGG DRUG:D08953 "KEGG DRUG" is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:52173 name: phenoxymethylpenicillin hydrabamine def: "A hydrabamine salt that has formula C74H100N6O10S2." [] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "C74H100N6O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H64N2.2C16H18N2O5S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;2*11-,12+,14-/m011/s1/fC42H66N2.2C16H17N2O5S/h43-44H;2*17H/q+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJXFBPWHGGIUAV-XAPPAJIGDT" RELATED InChIKey [ChEBI:] synonym: "N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}" EXACT IUPAC_NAME [IUPAC:] synonym: "penicillin V hydrabamine" RELATED [ChemIDplus:] xref: ChemIDplus:6591-72-6 "CAS Registry Number" is_a: CHEBI:52174 ! hydrabamine salt relationship: has_part CHEBI:51355 ! phenoxymethylpenicillin(1-) [Term] id: CHEBI:52174 name: hydrabamine salt synonym: "hydrabamine salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:52171 ! hydrabamine(2+) [Term] id: CHEBI:52175 name: NIR-1 dye def: "An organic potassium salt that has formula C38H40K2N2O11S3." [] synonym: "[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C38H40K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C38H42N2O11S3.2K/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45;;/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;/q;2*+1/p-2/fC38H40N2O11S3.2K/h41H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=DZSYJVXGONVNKA-DHPPJGAOCA" RELATED InChIKey [ChEBI:] synonym: "Near infrared 1" RELATED [ChEBI:] synonym: "Near infrared cromophore 1" RELATED [ChEBI:] synonym: "NIR1" RELATED [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52873 ! NIR-1(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52176 name: NIR-2 dye def: "An organic potassium salt that has formula C36H38K2N2O11S3." [] synonym: "[K+].[K+].[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C36H38K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C36H40N2O11S3.2K/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43;;/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2/fC36H38N2O11S3.2K/h39H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=AUQMGYLQQPSCNH-AOGJWBORCW" RELATED InChIKey [ChEBI:] synonym: "Near infrared 2" RELATED [ChEBI:] synonym: "Near infrared cromophore 2" RELATED [ChEBI:] synonym: "NIR2" RELATED [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52874 ! NIR-2(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52177 name: NIR-3 dye def: "An organic potassium salt that has formula C36H42K2N2O11S3." [] synonym: "[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H42K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C36H44N2O11S3.2K/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46;;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2/fC36H42N2O11S3.2K/h39H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=XULWNLNVIZGOMP-ZCLWUTBDCM" RELATED InChIKey [ChEBI:] synonym: "Near infrared 3" RELATED [ChEBI:] synonym: "Near infrared cromophore 3" RELATED [ChEBI:] synonym: "NIR3" RELATED [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52875 ! NIR-3(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52178 name: haloporphyrin def: "A substituted porphyrin compound containing one or more halogen atoms." [] synonym: "haloporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52179 name: NIR-4 dye def: "An organic potassium salt that has formula C34H40K2N2O11S3." [] synonym: "[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C34H40K2N2O11S3" RELATED FORMULA [ChEBI:] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C34H42N2O11S3.2K/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44;;/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);;/q;2*+1/p-2/fC34H40N2O11S3.2K/h37H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=QPGIGKMACFTHAH-VLNNAWCOCE" RELATED InChIKey [ChEBI:] synonym: "Near infrared 4" RELATED [ChEBI:] synonym: "Near infrared cromophore 4" RELATED [ChEBI:] synonym: "NIR4" RELATED [ChEBI:] xref: Patent:WO03082988 "Patent" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52876 ! NIR-4(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52180 name: bromoporphyrin def: "A substituted porphyrin compound containing one or more bromine atoms." [] synonym: "bromoporphyrins" RELATED [ChEBI:] is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:52178 ! haloporphyrin [Term] id: CHEBI:52181 name: beta-bromoporphyrin def: "A porphyrin compound substituted with one or more bromine atoms bonded to a pyrrole group of the porphyrin ring." [] synonym: "beta-bromoporphyrins" RELATED [ChEBI:] is_a: CHEBI:52180 ! bromoporphyrin is_a: CHEBI:52187 ! beta-substituted porphyrin [Term] id: CHEBI:52182 name: meso-bromoporphyrin def: "A porphyrin compound substituted with one or more bromine atoms bonded to a methine group of the porphyrin ring." [] synonym: "meso-bromoporphyrins" RELATED [ChEBI:] is_a: CHEBI:52180 ! bromoporphyrin is_a: CHEBI:52188 ! meso-substituted porphyrin [Term] id: CHEBI:52183 name: octaethylporphyrin def: "A porphyrin that has formula C36H46N4." [] synonym: "2,3,7,8,12,13,17,18-octaethylporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H46N4" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-" RELATED InChI [ChEBI:] synonym: "InChIKey=HCIIFBHDBOCSAF-MUZKIALCBH" RELATED InChIKey [ChEBI:] synonym: "Octaethylporphyrine" RELATED [ChEBI:] xref: Beilstein:379798 "Beilstein Registry Number" is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52184 name: 2-bromoporphyrin def: "A beta-bromoporphyrin that has formula C20H13BrN4." [] synonym: "2-bromoporphine" RELATED [ChEBI:] synonym: "2-bromoporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "Brc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "C20H13BrN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H13BrN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=OKBYNQIRLPVVIC-ZFGIDIDVBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:52181 ! beta-bromoporphyrin [Term] id: CHEBI:52185 name: oxazine-750 def: "An organic heterohexacyclic compound that has formula C24H24N3O." [] synonym: "14-(ethylamino)-2,3,6,7-tetrahydro-1H,5H-benzo[a]quinolizino[1,9-hi]phenoxazin-16-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24N3O" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24N3O/c1-2-25-19-14-21-22(17-9-4-3-8-16(17)19)26-20-13-15-7-5-11-27-12-6-10-18(23(15)27)24(20)28-21/h3-4,8-9,13-14,25H,2,5-7,10-12H2,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CIYKWVNUXJDNNK-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "OX750" RELATED [ChemIDplus:] synonym: "Oxazin 750" RELATED [ChEBI:] synonym: "Oxazine 750" RELATED [ChemIDplus:] xref: ChemIDplus:67556-77-8 "CAS Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:51914 ! organic heterohexacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52186 name: oxazine-1 def: "A phenoxazine that has formula C20H26N3O." [] synonym: "3,7-bis(diethylamino)phenoxazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OELZFJUWWFRWLC-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Oxazine 1" RELATED [ChemIDplus:] xref: ChemIDplus:47367-75-9 "CAS Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:25970 ! phenoxazine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52187 name: beta-substituted porphyrin def: "A porphyrin compound which is substituted via the pyrrole groups in the porphyrin ring." [] synonym: "beta-substituted porphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52188 name: meso-substituted porphyrin def: "A porphyrin compound which is substituted via the methine groups in the porphyrin ring." [] synonym: "meso-substituted porphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52189 name: 10-bromoporphyrin def: "A meso-bromoporphyrin that has formula C20H13BrN4." [] synonym: "10-bromoporphine" RELATED [ChemIDplus:] synonym: "10-bromoporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "Brc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "C20H13BrN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H13BrN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRQBMOOWFCVRG-DRCNEUIKBR" RELATED InChIKey [ChEBI:] is_a: CHEBI:52182 ! meso-bromoporphyrin [Term] id: CHEBI:52190 name: borylporphyrin def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H)." [] synonym: "boroporphyrin" RELATED [ChEBI:] synonym: "boroporphyrins" RELATED [ChEBI:] synonym: "borylated porphyrin" RELATED [ChEBI:] synonym: "borylated porphyrins" RELATED [ChEBI:] synonym: "borylporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins is_a: CHEBI:38278 ! organoboron compound [Term] id: CHEBI:52191 name: oxazine-1 perchlorate def: "An organic perchlorate salt that has formula C20H26ClN3O5." [] synonym: "3,7-bis(diethylamino)phenoxazin-5-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "C20H26ClN3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26N3O.ClHO4/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;2-1(3,4)5/h9-14H,5-8H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/fC20H26N3O.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PKZWDLHLOBYXKV-WWUMVDMZCB" RELATED InChIKey [ChEBI:] synonym: "Phenoxazin-5-ium, 3,7-bis(diethylamino)-, perchlorate (1:1)" RELATED [ChemIDplus:] xref: ChemIDplus:24796-94-9 "CAS Registry Number" is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52186 ! oxazine-1 relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52192 name: diborylporphyrin def: "A borylporphyrin compound containing two groups of formula BRR' (where R or R' can be H)." [] synonym: "diboroporphyrin" RELATED [ChEBI:] synonym: "diboroporphyrins" RELATED [ChEBI:] synonym: "diborylated porphyrin" RELATED [ChEBI:] synonym: "diborylated porphyrins" RELATED [ChEBI:] synonym: "diborylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52190 ! borylporphyrin [Term] id: CHEBI:52193 name: NIR-820 dye def: "A cyanine dye that has formula C40H47ClN2O10S2." [] synonym: "4-{5-carboxy-2-[2-(3-{2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-3H-indolium-1-yl}butane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H]C(=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C1=C(Cl)C(CCC1)=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C40H47ClN2O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H47ClN2O10S2/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53)/fC40H46ClN2O10S2.H/h44,46H;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJEIDWZAADEXGG-OCPRNVPLCZ" RELATED InChIKey [ChEBI:] synonym: "NIR820" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52194 name: 5,10-diborylporphyrin def: "A diborylporphyrin that has formula C20H16B2N4." [] synonym: "15,20-diborylporphine" RELATED [ChEBI:] synonym: "15,20-diborylporphyrin" RELATED [ChEBI:] synonym: "5,10-bis(boranyl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-diborylporphine" RELATED [ChEBI:] synonym: "Bc1c2ccc(n2)c(B)c2ccc(cc3ccc(cc4ccc1[nH]4)n3)[nH]2" RELATED SMILES [ChEBI:] synonym: "C20H16B2N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H16B2N4/c21-19-15-5-3-13(24-15)9-11-1-2-12(23-11)10-14-4-6-16(25-14)20(22)18-8-7-17(19)26-18/h1-10,24-25H,21-22H2/b11-9-,12-10-,13-9-,14-10-,19-15+,19-17+,20-16+,20-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=UIWMXNJQQSZDII-UPVVYHLRBJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:52192 ! diborylporphyrin [Term] id: CHEBI:52195 name: oxazine-170 def: "An organic perchlorate salt that has formula C22H24ClN3O5." [] synonym: "5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "Benzo(a)phenoxazin-7-ium, 5,9-bis(ethylamino)-10-methyl-,perchlorate (1:1)" RELATED [ChemIDplus:] synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H24N3O.ClHO4/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21;2-1(3,4)5/h7-13,23H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/fC22H24N3O.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHTWDWCFRFTBRB-UKDKRSRVCL" RELATED InChIKey [ChEBI:] synonym: "Oxazine 170 perchlorate" RELATED [ChEBI:] xref: ChemIDplus:62669-60-7 "CAS Registry Number" is_a: CHEBI:38163 ! organic heterotetracyclic compound is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52878 ! oxazine-170(1+) [Term] id: CHEBI:52196 name: monoborylporphyrin def: "A borylporphyrin compound containing one group only of formula BRR' (where R or R' can be H)." [] synonym: "monoborylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52190 ! borylporphyrin [Term] id: CHEBI:52197 name: 5-borylporphyrin def: "A monoborylporphyrin that has formula C20H15BN4." [] synonym: "5-boranylporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "5-borylporphine" RELATED [ChEBI:] synonym: "Bc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "C20H15BN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H15BN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H,21H2/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=YOCYALJMOMMNNJ-DRCNEUIKBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:52196 ! monoborylporphyrin is_a: CHEBI:52198 ! meso-borylporphyrin [Term] id: CHEBI:52198 name: meso-borylporphyrin def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H) bonded to one or more methine groups of the porphyrin ring." [] synonym: "meso-borylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52188 ! meso-substituted porphyrin is_a: CHEBI:52190 ! borylporphyrin [Term] id: CHEBI:52199 name: palladium(II) octaethylporphyrinketone def: "A palladium porphyrin that has formula C36H44N4OPd." [] synonym: "(3,3,7,8,12,13,17,18-octaethylporphyrin-2(3H)-one-kappa(4)N(21),N(22),N(23),N(24))palladium" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44N4OPd" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pd]36n14)C(=O)C5(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H45N4O.Pd/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1/fC36H44N4O.Pd/q-2;m/b27-17-,28-18-,29-17-,30-18-,31-19-,32-20-,33-19-,34-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DPIOVSWGZKCUKE-CQWAZACPDI" RELATED InChIKey [ChEBI:] synonym: "PdOEPK" RELATED [ChEBI:] is_a: CHEBI:52200 ! palladium porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52200 name: palladium porphyrin synonym: "palladium porphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 ! metalloporphyrin [Term] id: CHEBI:52201 name: palladium(II) meso-tetraphenyl-tetrabenzoporphyrin synonym: "C60H36N4Pd" RELATED FORMULA [ChEBI:] synonym: "PdTPTBP" RELATED [ChEBI:] is_a: CHEBI:52200 ! palladium porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52202 name: palladium(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorphenyl)-porphyrin def: "A palladium porphyrin that has formula C44H8F20N4Pd." [] synonym: "[5,10,15,20-tetrakis(pentafluorophenyl)porphyrin-kappa(4)N(21),N(22),N(23),N(24)]palladium" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H8F20N4Pd" RELATED FORMULA [ChEBI:] synonym: "Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pd]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H8F20N4.Pd/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;" RELATED InChI [ChEBI:] synonym: "InChIKey=GRRRJZUTYPIXFO-HQJDZOCDBG" RELATED InChIKey [ChEBI:] synonym: "PdTFPP" RELATED [ChEBI:] is_a: CHEBI:52200 ! palladium porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52203 name: beta-borylporphyrin def: "A substituted porphyrin compound containing one or more groups of formula BRR' (where R or R' can be H) bonded to a pyrrole group of the porphyrin ring." [] synonym: "beta-borylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52187 ! beta-substituted porphyrin is_a: CHEBI:52190 ! borylporphyrin [Term] id: CHEBI:52204 name: 2-borylporphyrin def: "A beta-borylporphyrin that has formula C20H15BN4." [] synonym: "2-boranylporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "2-borylporphine" RELATED [ChEBI:] synonym: "Bc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "C20H15BN4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=VQBINKFJNGWISU-ZFGIDIDVBD" RELATED InChIKey [ChEBI:] is_a: CHEBI:52203 ! beta-borylporphyrin [Term] id: CHEBI:52205 name: tetraborylporphyrin def: "A substituted porphyrin compound containing four groups of formula BRR' (where R or R' can be H)." [] synonym: "tetraborylated porphyrin" RELATED [ChEBI:] synonym: "tetraborylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52190 ! borylporphyrin [Term] id: CHEBI:52206 name: biochemical role is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52207 name: 5,10,15,20-tetraborylporphyrin def: "A tetraborylporphyrin that has formula C20H18B4N4." [] synonym: "5,10,15,20-tetraborylporphine" RELATED [ChEBI:] synonym: "5,10,15,20-tetrakis(boranyl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "Bc1c2ccc(n2)c(B)c2ccc([nH]2)c(B)c2ccc(n2)c(B)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "C20H18B4N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H18B4N4/c21-17-9-1-2-10(25-9)18(22)12-5-6-14(27-12)20(24)16-8-7-15(28-16)19(23)13-4-3-11(17)26-13/h1-8,25,28H,21-24H2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+" RELATED InChI [ChEBI:] synonym: "InChIKey=RUWTXHJKNBHTIS-OTHQCIQNBC" RELATED InChIKey [ChEBI:] is_a: CHEBI:52205 ! tetraborylporphyrin [Term] id: CHEBI:52208 name: biophysical role is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52209 name: aetiopathogenetic role def: "A role played by the molecular entity or part thereof which causes the development of a pathological process." [] synonym: "etiopathogenetic agent" RELATED [ChEBI:] synonym: "etiopathogenetic role" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52210 name: pharmacological role is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52211 name: physiological role is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52212 name: diporphyrin def: "A compound containing two porphyrin rings." [] synonym: "biporphyrin" RELATED [ChEBI:] synonym: "biporphyrins" RELATED [ChEBI:] synonym: "diporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52213 name: beta-beta-diporphyrin def: "A compound consisting of a porphyrin ring bonded via one of its pyrrole groups to a pyrrole group on a second porphyrin ring." [] synonym: "beta-beta biporphyrin" RELATED [ChEBI:] synonym: "beta-beta diporphyrins" RELATED [ChEBI:] synonym: "beta-beta-biporphyrins" RELATED [ChEBI:] synonym: "beta-beta-linked porphyrin" RELATED [ChEBI:] synonym: "beta-beta-linked porphyrins" RELATED [ChEBI:] is_a: CHEBI:52212 ! diporphyrin [Term] id: CHEBI:52214 name: ligand is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:52215 name: photochemical role is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:52216 name: photobiochemical role is_a: CHEBI:52206 ! biochemical role is_a: CHEBI:52215 ! photochemical role [Term] id: CHEBI:52217 name: pharmaceutical alt_id: CHEBI:33293 alt_id: CHEBI:33294 def: "Any substance introduced into a living organism with therapeutic or diagnostic purpose." [] synonym: "farmaco" RELATED [ChEBI:] synonym: "medicament" RELATED [ChEBI:] synonym: "pharmaceuticals" RELATED [ChEBI:] is_a: CHEBI:33232 ! application [Term] id: CHEBI:52218 name: pinacyanol iodide def: "An organic iodide salt that has formula C25H25IN2." [] synonym: "1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C25H25IN2" RELATED FORMULA [ChEBI:] synonym: "Carbocyanine" RELATED [ChemIDplus:] synonym: "InChI=1/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1/fC25H25N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWYZFXLSWMXLDM-FSSPRILBCV" RELATED InChIKey [ChEBI:] synonym: "Pinacyanole" RELATED [ChemIDplus:] synonym: "Sensitol Red" RELATED [ChemIDplus:] xref: Beilstein:4117070 "Beilstein Registry Number" xref: ChemIDplus:605-91-4 "CAS Registry Number" xref: NIST Chemistry WebBook:605-91-4 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52877 ! pinacyanol cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52219 name: PoPo-1 def: "An organic iodide salt that has formula C41H54I4N6O2." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "Benzoxazolium, 2,2 -[1,3-propanediylbis[(dimethyliminio)-3,1-propanediyl- 1(4H)-pyridinyl-4-ylidenemethylidyne]]bis[3-methyl]- , tetraiodide" RELATED [ChEBI:] synonym: "C41H54I4N6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H54N6O2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4/fC41H54N6O2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOLJGYHEBJNGBV-AADGHKACCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52887 ! PoPo-1(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52220 name: PoPo-3 def: "A PoPo-3(4+) that has formula C45H58I4N6O2." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "C45H58I4N6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H58N6O2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4/fC45H58N6O2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GYPIAQJSRPTNTI-VGEDIFEWCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt is_a: CHEBI:52888 ! PoPo-3(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52221 name: isothiocyanate alt_id: CHEBI:24927 alt_id: CHEBI:24929 is_a: CHEBI:33261 ! organosulfur compound relationship: has_functional_parent CHEBI:24928 ! isothiocyanic acid [Term] id: CHEBI:52222 name: (2R)-homocitric acid def: "A homocitric acid that has formula C7H10O7." [] synonym: "(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxybutane-1,2,4-tricarboxylic acid" RELATED [SUBMITTER:] synonym: "(R)-homocitric acid" RELATED [SUBMITTER:] synonym: "C7H10O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKJVEVRQMLKSMO-PKXNSFCRDX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:17852 ! homocitric acid [Term] id: CHEBI:52223 name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]s synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:] synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:16658 ! flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]s [Term] id: CHEBI:52224 name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]s synonym: "C26H23O12R5" RELATED FORMULA [ChEBI:] synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:16658 ! flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]s [Term] id: CHEBI:52225 name: UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose def: "A UDP-amino sugar that has formula C17H25N3O16P2." [] synonym: "C17H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1/f/h18-19,28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBILTLYIKDPORV-DCRSKCLWDA" RELATED InChIKey [ChEBI:] synonym: "uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-arabino-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35262 ! UDP-amino sugar [Term] id: CHEBI:52226 name: epi-cedrol def: "A cedrane sesquiterpenoid that has formula C15H26O." [] synonym: "(3R,3aS,6S,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol" RELATED [IUPAC:] synonym: "8-epicedrol" RELATED [SUBMITTER:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C15H26O" RELATED FORMULA [SUBMITTER:] synonym: "cedran-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SVURIXNDRWRAFU-MIBAYGRRBJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36745 ! cedrane sesquiterpenoid [Term] id: CHEBI:52227 name: (3S)-11-cis-3-hydroxyretinal def: "A retinoid that has formula C20H28O2." [] synonym: "(2E,4Z,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-11-cis-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQNCDEPWLQRO-GQSKFBJNBR" RELATED InChIKey [ChEBI:] is_a: CHEBI:26537 ! retinoid relationship: has_functional_parent CHEBI:16066 ! 11-cis-retinal [Term] id: CHEBI:52228 name: (3R)-all-trans-3-hydroxyretinal def: "A retinoid that has formula C20H28O2." [] synonym: "(-)-(R)-all-trans-3-hydroxyretinal" RELATED [ChEBI:] synonym: "(-)-(R)-all-trans-3-hydroxyretinal" RELATED [LIPID MAPS:] synonym: "(2E,4E,6E,8E)-9-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-all-trans-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQNCDEPWLQRO-ZCEAMUHZBE" RELATED InChIKey [ChEBI:] xref: Beilstein:4696111 "Beilstein Registry Number" xref: CiteXplore:15686550 "PubMed citation" xref: LIPID MAPS:LMPR01090049 "LIPID MAPS instance" is_a: CHEBI:26537 ! retinoid relationship: has_functional_parent CHEBI:17898 ! all-trans-retinal [Term] id: CHEBI:52229 name: (3S)-all-trans-3-hydroxyretinal alt_id: CHEBI:527120 def: "A retinoid that has formula C20H28O2." [] synonym: "(+)-(S)-all-trans-3-hydroxyretinal" RELATED [ChEBI:] synonym: "(2E,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-all-trans-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPRQNCDEPWLQRO-IRVDFSNZBD" RELATED InChIKey [ChEBI:] is_a: CHEBI:26537 ! retinoid relationship: has_functional_parent CHEBI:17898 ! all-trans-retinal [Term] id: CHEBI:52230 name: tin-119 atom def: "The stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2." [] synonym: "(119)50Sn" RELATED [IUPAC:] synonym: "(119)Sn" RELATED [IUPAC:] synonym: "[119Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-IGMARMGPEH" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "tin-119" EXACT IUPAC_NAME [IUPAC:] synonym: "tin-119" RELATED [ChEBI:] is_a: CHEBI:27007 ! tin atom [Term] id: CHEBI:52231 name: tin-120 atom def: "The stable isotope of tin with relative atomic mass 119.902199 and 32.58 atom percent natural abundance." [] synonym: "(120)50Sn" RELATED [IUPAC:] synonym: "(120)Sn" RELATED [IUPAC:] synonym: "[120Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-OUBTZVSYEZ" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "tin-120" EXACT IUPAC_NAME [IUPAC:] synonym: "tin-120" RELATED [ChEBI:] is_a: CHEBI:27007 ! tin atom [Term] id: CHEBI:52232 name: tin-118 atom def: "The stable isotope of tin with relative atomic mass 117.901609 and 24.22 atom percent natural abundance." [] synonym: "(118)50Sn" RELATED [IUPAC:] synonym: "(118)Sn" RELATED [IUPAC:] synonym: "[118Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-BJUDXGSMER" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "tin-118" EXACT IUPAC_NAME [IUPAC:] synonym: "tin-118" RELATED [ChEBI:] is_a: CHEBI:27007 ! tin atom [Term] id: CHEBI:52233 name: tin-116 atom def: "The stable isotope of tin with relative atomic mass 115.901747 and 14.54 atom percent natural abundance." [] synonym: "(116)50Sn" RELATED [IUPAC:] synonym: "(116)Sn" RELATED [IUPAC:] synonym: "[116Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-OIOBTWANEU" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "tin-116" RELATED [ChEBI:] synonym: "tin-116" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27007 ! tin atom [Term] id: CHEBI:52234 name: tin-117 atom def: "The stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2." [] synonym: "(117)50Sn" RELATED [IUPAC:] synonym: "(117)Sn" RELATED [IUPAC:] synonym: "[117Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-YPZZEJLDEJ" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "tin-117" RELATED [ChEBI:] synonym: "tin-117" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27007 ! tin atom [Term] id: CHEBI:52235 name: tin-115 atom def: "The stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2." [] synonym: "(115)50Sn" RELATED [IUPAC:] synonym: "(115)Sn" RELATED [IUPAC:] synonym: "[115Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/i1-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ATJFFYVFTNAWJD-AHCXROLUEH" RELATED InChIKey [ChEBI:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "tin-115" RELATED [ChEBI:] synonym: "tin-115" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27007 ! tin atom [Term] id: CHEBI:52236 name: POPOP def: "A 1,3-oxazole that has formula C24H16N2O2." [] synonym: "1,4-Bis(5-phenyloxazol-2-yl)benzene" RELATED [ChemIDplus:] synonym: "2,2'-benzene-1,4-diylbis(5-phenyl-1,3-oxazole)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-p-Phenylenebis(5-phenyloxazole)" RELATED [ChemIDplus:] synonym: "c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C24H16N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MASVCBBIUQRUKL-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "p-Bis(5-phenyloxazol-2-yl)benzene" RELATED [ChemIDplus:] xref: Beilstein:325741 "Beilstein Registry Number" xref: ChemIDplus:1806-34-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1806-34-4 "CAS Registry Number" is_a: CHEBI:46812 ! 1,3-oxazoles relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52237 name: Po-Pro-1 def: "An organic iodide salt that has formula C20H27I2N3O." [] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "Benzoxazolium, 3-methyl-2-[[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]methyl]-, diiodide" RELATED [ChEBI:] synonym: "C20H27I2N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;/p-2/fC20H27N3O.2I/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBKMWMZYHZILHF-INXKHFGXCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52885 ! Po-Pro-1(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52238 name: Po-Pro-3 def: "An organic iodide salt that has formula C22H29I2N3O." [] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1" RELATED SMILES [ChEBI:] synonym: "Benzoxazolium, 3-methyl-2-[3-[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]-1-propenyl]-, diiodide" RELATED [ChEBI:] synonym: "C22H29I2N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2/fC22H29N3O.2I/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZQJZBNARVNSLQ-PWNZQBCRCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52886 ! Po-Pro-3(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52239 name: aragonite synonym: "Aragonit" RELATED [ChEBI:] synonym: "aragonita" RELATED [ChEBI:] synonym: "aragonite" EXACT [ChEBI:] synonym: "aragonito" RELATED [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14791-73-2 "CAS Registry Number" is_a: CHEBI:3311 ! calcium carbonate is_a: CHEBI:46720 ! carbonate mineral [Term] id: CHEBI:52240 name: quadriphenyl def: "A benzenoid aromatic compound that has formula C24H18." [] synonym: "1,1':4',1'':4'',1'''-quaterphenyl" RELATED [IUPAC:] synonym: "4,4'-Diphenylbiphenyl" RELATED [ChemIDplus:] synonym: "Benzerythrene" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C24H18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRIERYVMZVKTC-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "p-Quaterphenyl" RELATED [ChemIDplus:] synonym: "p-Tetraphenyl" RELATED [ChemIDplus:] xref: Beilstein:1912745 "Beilstein Registry Number" xref: ChemIDplus:135-70-6 "CAS Registry Number" xref: NIST Chemistry WebBook:135-70-6 "CAS Registry Number" is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:52241 name: vaterite synonym: "CCaO3" RELATED FORMULA [ChEBI:] synonym: "mu-CaCO3" RELATED [ChEBI:] synonym: "mu-calcium carbonate" RELATED [ChEBI:] synonym: "Vaterit" RELATED [ChEBI:] synonym: "vaterite" EXACT [ChEBI:] is_a: CHEBI:3311 ! calcium carbonate is_a: CHEBI:46720 ! carbonate mineral [Term] id: CHEBI:52242 name: 1,4-Diphenylbenzene alt_id: CHEBI:584277 def: "A benzenoid aromatic compound that has formula C18H14." [] synonym: "1,1':4',1''-Terphenyl" RELATED [ChemIDplus:] synonym: "1,4-Diphenylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Phenylbiphenyl" RELATED [ChemIDplus:] synonym: "C18H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=XJKSTNDFUHDPQJ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "p-Diphenylbenzene" RELATED [ChemIDplus:] synonym: "p-Terphenyl" RELATED [ChemIDplus:] synonym: "p-Triphenyl" RELATED [ChemIDplus:] synonym: "PTP" RELATED [ChemIDplus:] synonym: "Santowax P" RELATED [ChemIDplus:] xref: Beilstein:1908447 "Beilstein Registry Number" xref: ChemIDplus:92-94-4 "CAS Registry Number" xref: NIST Chemistry WebBook:92-94-4 "CAS Registry Number" is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:52243 name: platinum(II) octaethylporphyrin def: "A platinum(II) porphyrin compound having eight ethyl substituents in the 2-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions." [] synonym: "(2,3,7,8,12,13,17,18-octaethylporphyrinato-kappa(4)N(21),N(22),N(23),N(24))platinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44N4Pt" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Pt]3(n14)n1c(=C2)c(CC)c(CC)c1=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H44N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=WAODGUVBNLMTSF-XTPDIVBZBW" RELATED InChIKey [ChEBI:] synonym: "PtOEP" RELATED [ChEBI:] is_a: CHEBI:52244 ! platinum porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52244 name: platinum porphyrin synonym: "platinum porphyrins" RELATED [ChEBI:] is_a: CHEBI:25216 ! metalloporphyrin [Term] id: CHEBI:52245 name: phenoxenium def: "An organic cation that has formula C6H5O." [] synonym: "4-oxocyclohexa-2,5-dienylium" RELATED [IUPAC:] synonym: "6-oxocyclohexa-2,4-dienylium" RELATED [IUPAC:] synonym: "[O+]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C6H5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H19O/c7-6-4-2-1-3-5-6/h1-5H,7H14/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSXQDITVHLJLAZ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "phenyloxidanylium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25697 ! organic cation relationship: has_functional_parent CHEBI:15882 ! phenol [Term] id: CHEBI:52246 name: platinum(II) octaethylporphyrin ketone def: "A platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions." [] synonym: "[3,3,7,8,12,13,17,18-octaethylporphyrin-2(3H)-onato-kappa(4)N(21),N(22),N(23),N(24)]platinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H44N4OPt" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pt]36n14)C(=O)C5(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H45N4O.Pt/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1/fC36H44N4O.Pt/q-2;m/b27-17-,28-18-,29-17-,30-18-,31-19-,32-20-,33-19-,34-20-;" RELATED InChI [ChEBI:] synonym: "InChIKey=DKPOGYJJFLIBKP-VDPXIRQWDB" RELATED InChIKey [ChEBI:] synonym: "PtOEPK" RELATED [ChEBI:] is_a: CHEBI:52244 ! platinum porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52247 name: platinum(II) 5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)porphyrin def: "A platinum(II) porphyrin compound having four pentafluorophenyl substituents in the 5-, 10-, 15-, and 20-positions." [] synonym: "[5,10,15,20-tetrakis(pentafluorophenyl)porphyrinato-kappa(4)N(21),N(22),N(23),N(24)]platinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H8F20N4Pt" RELATED FORMULA [ChEBI:] synonym: "Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pt]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H8F20N4.Pt/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;" RELATED InChI [ChEBI:] synonym: "InChIKey=OXKPMKLTIJUTAM-HQJDZOCDBR" RELATED InChIKey [ChEBI:] synonym: "Platinum(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)-porphyrin" RELATED [ChEBI:] synonym: "PtTFPP" RELATED [ChEBI:] xref: Beilstein:11598927 "Beilstein Registry Number" is_a: CHEBI:52244 ! platinum porphyrin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52248 name: QPYMe2 fluorescent dye synonym: "CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H26N5/c1-26(2)25-29-15-9-21(19-5-11-27(3)12-6-19)17-23(29)24-18-22(10-16-30(24)25)20-7-13-28(4)14-8-20/h5-18H,1-4H3/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=YWPVYSDTPFSNCR-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:50334 ! pyridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52249 name: UDP-alpha-D-glucose alt_id: CHEBI:477489 def: "A UDP-D-glucose that has formula C15H24N2O17P2." [] synonym: "C15H24N2O17P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-NNEFSTKSDV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "uridine 5'-[3-alpha-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00029 "KEGG COMPOUND" is_a: CHEBI:18066 ! UDP-D-glucose [Term] id: CHEBI:52250 name: quinine sulfate synonym: "[H+].[H+].[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1/f2C20H24N2O2.O4S.2H/q;;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RONWGALEIBILOG-JEWHBHGHDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:51337 ! organic sulfate salt relationship: has_part CHEBI:15854 ! quinine relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:52251 name: quinine sulfate dihydrate def: "A hydrate that has formula C40H54N4O10S." [] synonym: "6'-Methoxycinchonan-9-ol sulfate dihydrate, (8alpha,9R)-,(2:1) (salt)" RELATED [ChemIDplus:] synonym: "[H+].[H+].O.O.[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "bis[(8alpha,9R)-6'-methoxycinchonan-9-ol] sulfate dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H54N4O10S" RELATED FORMULA [ChEBI:] synonym: "Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulfate(2:1) (salt), dihydrate" RELATED [ChemIDplus:] synonym: "InChI=1/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1/f2C20H24N2O2.O4S.2H2O.2H/q;;-2;;;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHNFLHYOFXQIOW-WGBCPLITDU" RELATED InChIKey [ChEBI:] synonym: "Qualaquin" RELATED [ChemIDplus:] xref: Beilstein:6113937 "Beilstein Registry Number" xref: ChemIDplus:6119-70-6 "CAS Registry Number" xref: DrugBank:DB00468 "DrugBank" xref: KEGG DRUG:D02262 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:52250 ! quinine sulfate [Term] id: CHEBI:52252 name: QSY21 succinimidyl ester def: "An organic chloride salt that has formula C45H39ClN4O7S." [] synonym: "2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "C45H39ClN4O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H39N4O7S.ClH/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47;/h1-16,23-24,29H,17-22,25-28H2;1H/q+1;/p-1/fC45H39N4O7S.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTVVRWVOXZSVBW-YBZGFGMICX" RELATED InChIKey [ChEBI:] synonym: "QSY 21" RELATED [ChEBI:] is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37929 ! xanthene dye relationship: has_part CHEBI:52889 ! QSY21 succinimidyl ester(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52253 name: QSY35 succinimidyl ester def: "A pyrrolidinone that has formula C18H13N5O7." [] synonym: "1-[({4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenyl}acetyl)oxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H13N5O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H13N5O7/c24-14-7-8-15(25)22(14)29-16(26)9-10-1-3-11(4-2-10)19-12-5-6-13(23(27)28)18-17(12)20-30-21-18/h1-6,19H,7-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GMRIOMQGYOXUCH-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=C(Cc1ccc(Nc2ccc(c3nonc23)N(=O)=O)cc1)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "QSY 35" RELATED [ChEBI:] is_a: CHEBI:38275 ! pyrrolidinone relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52254 name: apatite def: "A phosphate mineral with the general formula Ca5(PO4)3X where X = OH, F or Cl." [] synonym: "hydroxyapatite" RELATED [ChEBI:] is_a: CHEBI:46723 ! phosphate mineral [Term] id: CHEBI:52255 name: hydroxylapatite def: "A phosphate mineral with the formula Ca5(PO4)3(OH)." [] synonym: "Ca5HO13P3" RELATED FORMULA [ChEBI:] is_a: CHEBI:52254 ! apatite [Term] id: CHEBI:52256 name: QSY7 succinimidyl ester def: "An organic chloride salt that has formula C43H39ClN4O7S." [] synonym: "[Cl-].CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C43H39ClN4O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C43H39N4O7S.ClH/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49;/h3-20,27-29H,21-26H2,1-2H3;1H/q+1;/p-1/fC43H39N4O7S.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDJDTKYGKHEMFF-AOZFQOPBCH" RELATED InChIKey [ChEBI:] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "QSY 7" RELATED [ChEBI:] xref: Beilstein:11392862 "Beilstein Registry Number" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37929 ! xanthene dye relationship: has_part CHEBI:52890 ! QSY7 succinimidyl ester(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52257 name: fluorapatite def: "A phosphate mineral with the formula Ca5(PO4)3F." [] synonym: "Ca5FP3O12" RELATED FORMULA [ChEBI:] synonym: "fluoroapatite" RELATED [ChEBI:] xref: ChemIDplus:1306-05-4 "CAS Registry Number" is_a: CHEBI:52254 ! apatite [Term] id: CHEBI:52258 name: chlorapatite def: "A phosphate mineral with the formula Ca5(PO4)3Cl." [] synonym: "Ca5ClP3O12" RELATED FORMULA [ChEBI:] synonym: "chloroapatite" RELATED [ChEBI:] is_a: CHEBI:52254 ! apatite [Term] id: CHEBI:52259 name: QSY9 succinimidyl ester def: "An organic chloride salt that has formula C43H39ClN4O13S3." [] synonym: "[H+].[H+].[Cl-].CN(c1ccc(cc1)S([O-])(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C43H39ClN4O13S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C43H38N4O13S3.ClH/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49;/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58);1H/fC43H37N4O13S3.Cl.2H/h;1h;;/q2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAOKYIAFAJVBKU-PNIRJRNXCL" RELATED InChIKey [ChEBI:] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "QSY 9" RELATED [ChEBI:] is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37929 ! xanthene dye relationship: has_part CHEBI:52891 ! QSY9 succinimidyl ester(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52260 name: rhod-2 dye def: "An organic bromide salt that has formula C52H59BrN4O19." [] synonym: "[Br-].CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "C52H59BrN4O19" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C52H59N4O19.BrH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23H,18-19,24-31H2,1-9H3;1H/q+1;/p-1/fC52H59N4O19.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWXWZOWDWYQKBK-INMBSBMZCC" RELATED InChIKey [ChEBI:] synonym: "N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Rhod-2 AM" RELATED [ChEBI:] is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:52892 ! rhod-2(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52261 name: rose bengal def: "An organic potassium salt that has formula C20H2Cl4I4K2O5." [] synonym: "[K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12" RELATED SMILES [ChEBI:] synonym: "Bengal rose" RELATED [ChemIDplus:] synonym: "C20H2Cl4I4K2O5" RELATED FORMULA [ChEBI:] synonym: "dipotassium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2/fC20H2Cl4I4O5.2K/h29h;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=AZJPTIGZZTZIDR-MERWTNHSCX" RELATED InChIKey [ChEBI:] synonym: "Red No. 105" RELATED [ChemIDplus:] synonym: "Rose bengale" RELATED [ChemIDplus:] xref: Beilstein:4121962 "Beilstein Registry Number" xref: ChemIDplus:11121-48-5 "CAS Registry Number" is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_part CHEBI:52904 ! rose bengal(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52262 name: sodium-binding benzofuran isophthalate def: "A phthalate that has formula C44H42N2O15." [] synonym: "4,4'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[5-(methyloxy)-1-benzofuran-6,2-diyl]}dibenzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H42N2O15" RELATED FORMULA [ChEBI:] synonym: "COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCC1)c1cc2oc(cc2cc1OC)-c1ccc(cc1C(O)=O)C(O)=O)-c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H42N2O15/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)/f/h47,49,51,53H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGJCNRLBGKEGEH-FYMGBCBLCB" RELATED InChIKey [ChEBI:] synonym: "SBFI" RELATED [ChemIDplus:] synonym: "Sodium benzofuran isophthalate" RELATED [ChemIDplus:] xref: ChemIDplus:124549-08-2 "CAS Registry Number" is_a: CHEBI:26092 ! phthalate is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52263 name: SNIR1 dye def: "An organic potassium salt that has formula C34H35IKN3O7S2." [] synonym: "[K+].CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C34H35IKN3O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H36IN3O7S2.K/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6;/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45);/q;+1/p-1/fC34H35IN3O7S2.K/h36H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XLULHJSYUDKHDI-WSEHCATICD" RELATED InChIKey [ChEBI:] synonym: "potassium (2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium 3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "SNIR1" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52905 ! SNIR1(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52264 name: SNIR2 dye def: "An organic potassium salt that has formula C36H37IKN3O7S2." [] synonym: "[K+].CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H37IKN3O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H38IN3O7S2.K/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6;/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47);/q;+1/p-1/fC36H37IN3O7S2.K/h38H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=PKNBXWHQZPZFHP-NZORJTJQCG" RELATED InChIKey [ChEBI:] synonym: "potassium (2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium 3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "SNIR2" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52906 ! SNIR2(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52265 name: SNIR3 dye def: "An organic potassium salt that has formula C34H34IK2N3O10S3." [] synonym: "[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C34H34IK2N3O10S3" RELATED FORMULA [ChEBI:] synonym: "dipotassium (2E)-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium 2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C34H36IN3O10S3.2K/c1-33(2)25-17-21(36-31(39)20-35)11-13-26(25)37(5)29(33)9-7-6-8-10-30-34(3,4)32-24-18-22(50(43,44)45)19-28(51(46,47)48)23(24)12-14-27(32)38(30)15-16-49(40,41)42;;/h6-14,17-19H,15-16,20H2,1-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2/fC34H34IN3O10S3.2K/h36H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWHXWVBQUHZGF-MRUIKBRBCT" RELATED InChIKey [ChEBI:] synonym: "SNIR3" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52266 name: SNIR4 dye def: "An organic potassium salt that has formula C36H36IK2N3O10S3." [] synonym: "[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H36IK2N3O10S3" RELATED FORMULA [ChEBI:] synonym: "dipotassium (2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium 2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C36H38IN3O10S3.2K/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44;;/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2/fC36H36IN3O10S3.2K/h38H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=TZMDGHYNUMZBHU-GWQNZPQACK" RELATED InChIKey [ChEBI:] synonym: "SNIR4" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:52907 ! SNIR4(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52267 name: 7-O-hydroxy-flavonol synonym: "7-O-hydroxy-flavonols" RELATED [ChEBI:] synonym: "a 7-O-hydroxy-flavonol" RELATED [UniProt:] synonym: "C15H6O4R4" RELATED FORMULA [SUBMITTER:] synonym: "Oc1cc([*])c2c(c1)oc(-c1cc([*])c([*])c([*])c1)c(O)c2=O" RELATED SMILES [ChEBI:] is_a: CHEBI:28802 ! flavonols [Term] id: CHEBI:52268 name: flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s synonym: "a flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]" RELATED [UniProt:] synonym: "C42H41O20R5" RELATED FORMULA [SUBMITTER:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:28802 ! flavonols [Term] id: CHEBI:52269 name: N(4)-\{alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine def: "A glucosaminoglycan that has formula C50H84N4O38." [] synonym: "C50H84N4O38" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H84N4O38/c1-11(61)52-22-29(69)38(18(8-59)81-43(22)54-21(63)3-13(51)44(78)79)88-45-23(53-12(2)62)30(70)39(19(9-60)86-45)89-48-37(77)40(28(68)20(87-48)10-80-46-35(75)31(71)24(64)14(4-55)82-46)90-49-42(34(74)27(67)16(6-57)84-49)92-50-41(33(73)26(66)17(7-58)85-50)91-47-36(76)32(72)25(65)15(5-56)83-47/h13-20,22-43,45-50,55-60,64-77H,3-10,51H2,1-2H3,(H,52,61)(H,53,62)(H,54,63)(H,78,79)/t13-,14+,15+,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,45-,46-,47+,48-,49+,50+/m0/s1/f/h52-54,78H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVQQZQXOYFWCKT-OCWBIALUDX" RELATED InChIKey [ChEBI:] synonym: "Man5(GlcNAc)2Asn" RELATED [ChEBI:] synonym: "N(4)-{alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-{Man(alpha1-6)[Man(alpha1-2)Man(alpha1-2)Man(alpha1-3)]Man(beta1-4)GlcNAc(beta1-4)GlaNAc(beta1-4)}Asn" RELATED [JCBN:] xref: SUBMITTER:G10806 "KEGG GLYCAN" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:49236 ! glucosaminoglycan relationship: has_functional_parent CHEBI:17196 ! L-asparagine [Term] id: CHEBI:52270 name: sodium green synonym: "C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H56Cl4N4O19.4C4H12N/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64;4*1-5(2,3)4/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86);4*1-4H3/q;4*+1/p-4/fC68H52Cl4N4O19.4C4H12N/h77,79h,73-74H;;;;/q-4;4m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSOMPVKQDGLTOT-AKSFNFDDCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52271 name: squaraine dye def: "An organic dye characterized by an aromatic four membered ring system derived from squaric acid." [] is_a: CHEBI:51121 ! fluorescent dye [Term] id: CHEBI:52272 name: squarylium dye III def: "A squaraine dye having two 4-dimethylaminophenyl substituents attached to the cyclobutane ring." [] synonym: "2-[4-(dimethylamino)phenyl]-4-[4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobut-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)C1=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20N2O2/c1-21(2)15-9-5-13(6-10-15)17-19(23)18(20(17)24)14-7-11-16(12-8-14)22(3)4/h5-12H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HERJDZWHZQOZLU-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:3628357 "Beilstein Registry Number" is_a: CHEBI:23806 ! dimethylaniline relationship: has_role CHEBI:51217 ! fluorochrome relationship: has_role CHEBI:52271 ! squaraine dye [Term] id: CHEBI:52273 name: carbocyanin DBTC def: "An organic bromide salt that has formula C30H27BrN2S2." [] synonym: "1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-Diethyl-9-methyl-4,5,4',5'-dibenzothiacarbocyanine bromide" RELATED [ChemIDplus:] synonym: "4,5,4',5'-Dibenzo-3,3'-diethyl-9-methylthiacarbocyanine bromide" RELATED [ChemIDplus:] synonym: "[Br-].[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C30H27BrN2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1/fC30H27N2S2.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPBRYMWMMKKRGC-NZYUNPSKCF" RELATED InChIKey [ChEBI:] synonym: "Stains-all" RELATED [ChemIDplus:] xref: ChemIDplus:7423-31-6 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:52919 ! carbocyanin DBTC(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52274 name: sulforhodamine 101 def: "An organic heteroheptacyclic compound that has formula C31H30N2O7S2." [] synonym: "4-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)-3-sulfobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H30N2O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)/f/h37H" RELATED InChI [ChEBI:] synonym: "InChIKey=COIVODZMVVUETJ-YLHGWYNBCK" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:60311-02-6 "CAS Registry Number" is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52275 name: sulforhodamine G def: "A xanthene dye that has formula C25H25N2NaO7S2." [] synonym: "[Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "Acid red 50" RELATED [ChemIDplus:] synonym: "Acid Rhodamine G" RELATED [ChEBI:] synonym: "C25H25N2NaO7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33);/q;+1/p-1/fC25H25N2O7S2.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=YEOUFHBJWTZWCZ-PJKLVAPICN" RELATED InChIKey [ChEBI:] synonym: "sodium 4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:5873-16-5 "CAS Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52921 ! sulforhodamine G anion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52276 name: terrylendiimide def: "A dicarboximide that has formula C58H46N2O4." [] synonym: "2,11-bis{2,6-bis[1-(propan-2-yl)]phenyl}benzo[13,14]isoquino[6',5',4':8,9,10]pentapheno[3,4,5-def]isoquinoline-1,3,10,12(2H,11H)-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H46N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)c1=O)c4c59)c68)c(=O)n(-c1c(cccc1C(C)C)C(C)C)c7=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H46N2O4/c1-27(2)31-11-9-12-32(28(3)4)53(31)59-55(61)43-23-19-39-35-15-17-37-41-21-25-45-52-46(58(64)60(57(45)63)54-33(29(5)6)13-10-14-34(54)30(7)8)26-22-42(50(41)52)38-18-16-36(47(35)48(37)38)40-20-24-44(56(59)62)51(43)49(39)40/h9-30H,1-8H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MSVQCGXIWUTCFN-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Terrylendiimid" RELATED [ChEBI:] is_a: CHEBI:35356 ! dicarboximide relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52277 name: tetrakis(o-aminophenyl)porphyrin def: "A meso-substituted porphyrin that has formula C44H34N8." [] synonym: "2,2',2'',2'''-porphyrin-5,10,15,20-tetrayltetraaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H34N8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H34N8/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:] synonym: "InChIKey=FDJUBNCEVCSIAV-LWQDQPMZBN" RELATED InChIKey [ChEBI:] synonym: "meso-tetrakis(o-aminophenyl)porphyrin" RELATED [ChEBI:] synonym: "Nc1ccccc1-c1c2ccc(n2)c(-c2ccccc2N)c2ccc([nH]2)c(-c2ccccc2N)c2ccc(n2)c(-c2ccccc2N)c2ccc1[nH]2" RELATED SMILES [ChEBI:] xref: Beilstein:1203884 "Beilstein Registry Number" is_a: CHEBI:52188 ! meso-substituted porphyrin [Term] id: CHEBI:52278 name: tetramesitylporphyrin def: "A meso-substituted porphyrin that has formula C56H54N4." [] synonym: "5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21H,23H-porphine" RELATED [ChEBI:] synonym: "5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H54N4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)-c1c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2c(C)cc(C)cc2C)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C56H54N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28,57,60H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+" RELATED InChI [ChEBI:] synonym: "InChIKey=KBIOUJDBIXSYJT-RNWYWIMEBT" RELATED InChIKey [ChEBI:] synonym: "meso-tetra(2,4,6-trimethylphenyl)porphyrin" RELATED [ChEBI:] xref: Beilstein:603519 "Beilstein Registry Number" is_a: CHEBI:52188 ! meso-substituted porphyrin [Term] id: CHEBI:52279 name: tetraphenylporphyrin alt_id: CHEBI:468964 def: "A phenylporphyrin that has formula C44H30N4." [] synonym: "5,10,15,20-tetraphenylporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "c1ccc(cc1)-c1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2" RELATED SMILES [ChEBI:] synonym: "C44H30N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:] synonym: "InChIKey=YNHJECZULSZAQK-LWQDQPMZBQ" RELATED InChIKey [ChEBI:] synonym: "meso-Tetraphenylporphine" RELATED [ChemIDplus:] synonym: "TPP" RELATED [ChEBI:] xref: Beilstein:379542 "Beilstein Registry Number" xref: ChemIDplus:917-23-7 "CAS Registry Number" is_a: CHEBI:52188 ! meso-substituted porphyrin is_a: CHEBI:52539 ! phenylporphyrin [Term] id: CHEBI:52280 name: isopimara-7,15-diene def: "A diterpene that has formula C20H32." [] synonym: "(13S)-pimara-7,15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VCOVNILQQQZROK-QGZVKYPTBG" RELATED InChIKey [ChEBI:] xref: Beilstein:2108590 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:52281 name: tetramethylrhodamine chloride def: "An organic chloride salt that has formula C24H23ClN2O3." [] synonym: "9-(2-carboxyphenyl)-3,6-bis(dimethylamino)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C24H23ClN2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H22N2O3.ClH/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;/h5-14H,1-4H3;1H/fC24H23N2O3.Cl/h27H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGTODYJZXSJIAG-FIUDHAIVCV" RELATED InChIKey [ChEBI:] synonym: "Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(dimethylamino)-,chloride" RELATED [ChemIDplus:] xref: ChemIDplus:70281-37-7 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:52282 ! tetramethylrhodamine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52282 name: tetramethylrhodamine def: "A xanthene dye that has formula C24H22N2O3." [] synonym: "2-[3,6-bis(dimethylamino)xanthenium-9-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccccc3C([O-])=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ABZLKHKQJHEPAX-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "TAMRA" RELATED [ChEBI:] xref: Beilstein:1440745 "Beilstein Registry Number" is_a: CHEBI:37929 ! xanthene dye [Term] id: CHEBI:52283 name: 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside def: "A 2-deoxy-alpha-D-glucoside that has formula C12H23NO10." [] synonym: "1-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23NO10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPUIGACZYVUCD-LFIKJOHQBT" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:37449 ! 2-deoxy-alpha-D-glucoside relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:52285 name: 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside def: "A 2-deoxy-alpha-D-glucoside that has formula C15H28N2O11S." [] synonym: "1-O-[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 2-(L-cysteinyl)amido-2-deoxy-alpha-D-glucopyranoside" RELATED [IUBMB:] synonym: "C15H28N2O11S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGXSCMBZZVXWGF-FOTNJYHQDB" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:37449 ! 2-deoxy-alpha-D-glucoside relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:52286 name: norbornene def: "A bridged compound that has formula C7H10." [] synonym: "(1R,4S)-bicyclo[2.2.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Norbornylene" RELATED [ChemIDplus:] synonym: "3,6-Endomethylenecyclohexene" RELATED [ChemIDplus:] synonym: "Bicyclo(2.2.1)heptene" RELATED [ChemIDplus:] synonym: "C1C[C@@H]2C[C@H]1C=C2" RELATED SMILES [ChEBI:] synonym: "C7H10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+" RELATED InChI [ChEBI:] synonym: "InChIKey=JFNLZVQOOSMTJK-KNVOCYPGBD" RELATED InChIKey [ChEBI:] synonym: "norbornylene" RELATED [SUBMITTER:] synonym: "norcamphene" RELATED [SUBMITTER:] synonym: "Norfenchene" RELATED [ChemIDplus:] xref: Beilstein:2037365 "Beilstein Registry Number" xref: ChemIDplus:498-66-8 "CAS Registry Number" xref: NIST Chemistry WebBook:498-66-8 "CAS Registry Number" is_a: CHEBI:32878 ! alkene is_a: CHEBI:35990 ! bridged compound [Term] id: CHEBI:52288 name: lysophosphatidic acid def: "LPA is a phospholipid derivative that acts as a potent signaling molecule. LPA acts as a potent mitogen due to its activation of three high-affinity GPCRs." [] synonym: "2-hydroxy-3-(phosphonooxy)propyl octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "C21H41O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/f/h24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=WRGQSWVCFNIUNZ-XBXBPLPCCW" RELATED InChIKey [ChEBI:] synonym: "LPA" RELATED [SUBMITTER:] xref: ChemIDplus:22002-87-5 "CAS Registry Number" is_a: CHEBI:25634 ! octadecenoic acid relationship: has_role CHEBI:52290 ! mitogen [Term] id: CHEBI:52289 name: wortmannin alt_id: CHEBI:111985 alt_id: CHEBI:120490 alt_id: CHEBI:150780 alt_id: CHEBI:171363 alt_id: CHEBI:398149 alt_id: CHEBI:451436 alt_id: CHEBI:508476 alt_id: CHEBI:581402 synonym: "(1S,6bR,9aS,11R,11bR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3C(=O)O[C@H](COC)[C@@]1(C)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QDLHCMPXEPAAMD-QAIWCSMKBP" RELATED InChIKey [ChEBI:] synonym: "Wartmannin" RELATED [ChemIDplus:] xref: Beilstein:67676 "Beilstein Registry Number" xref: ChemIDplus:19545-26-7 "CAS Registry Number" xref: KEGG COMPOUND:C15181 "KEGG COMPOUND" is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:50914 ! phosphatidylinositol-3-OH kinase inhibitor [Term] id: CHEBI:52290 name: mitogen def: "A chemical substance that encourages a cell to commence cell division, triggering mitosis." [] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52291 name: texas red DHPE def: "An organic heteroheptacyclic compound that has formula C74H117N4O14PS2." [] synonym: "C74H117N4O14PS2" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H102N3O14PS2.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68;1-4-7(5-2)6-3/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80);4-6H2,1-3H3/fC68H101N3O14PS2.C6H16N/h;7H/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLENCXDZIZEKQI-YYIAOWBXCU" RELATED InChIKey [ChEBI:] synonym: "N,N-diethylethanaminium 5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Texas Red 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine, triethylammonium salt" RELATED [ChEBI:] is_a: CHEBI:46850 ! organoammonium salt is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_part CHEBI:52923 ! texas red DHPE(1-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52292 name: texas red-X def: "An organic heteroheptacyclic compound that has formula C37H41N3O8S2." [] synonym: "5-{[(5-carboxypentyl)amino]sulfonyl}-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H41N3O8S2" RELATED FORMULA [ChEBI:] synonym: "DY-590" RELATED [ChEBI:] synonym: "InChI=1/C37H41N3O8S2/c41-32(42)12-2-1-3-15-38-49(43,44)25-13-14-26(31(22-25)50(45,46)47)33-29-20-23-8-4-16-39-18-6-10-27(34(23)39)36(29)48-37-28-11-7-19-40-17-5-9-24(35(28)40)21-30(33)37/h13-14,20-22,38H,1-12,15-19H2,(H-,41,42,45,46,47)/f/h41H" RELATED InChI [ChEBI:] synonym: "InChIKey=QOFZZTBWWJNFCA-KTSXDLBNCT" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "TR-X" RELATED [ChEBI:] is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52293 name: thiazole orange def: "A cyanine dye that has formula C26H24N2O3S2." [] synonym: "1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H24N2O3S2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O.[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17N2S.C7H8O3S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/fC19H17N2S.C7H7O3S/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ACOJCCLIDPZYJC-GTCIDSHHCL" RELATED InChIKey [ChEBI:] xref: Beilstein:11376685 "Beilstein Registry Number" xref: ChemIDplus:107091-89-4 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye relationship: has_part CHEBI:52924 ! thiazole orange cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52294 name: thionine acetate alt_id: CHEBI:116096 def: "An organic salt that has formula C14H13N3O2S." [] synonym: "3,7-diaminophenothiazin-5-ium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13N3O2S" RELATED FORMULA [ChEBI:] synonym: "CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1/fC12H10N3S.C2H3O2/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OWXBIRAFHWASMS-CHZCTXFJCS" RELATED InChIKey [ChEBI:] synonym: "thionin acetate" RELATED [ChEBI:] synonym: "Thioninacetat" RELATED [ChEBI:] xref: Beilstein:4345073 "Beilstein Registry Number" is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:52926 ! thionine cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52295 name: thionine def: "An organic chloride salt that has formula C12H10ClN3S." [] synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:] synonym: "C12H10ClN3S" RELATED FORMULA [ChEBI:] synonym: "Cyanine" RELATED [ChemIDplus:] synonym: "InChI=1/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1/fC12H10N3S.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANRHNWWPFJCPAZ-ANURZVCXCB" RELATED InChIKey [ChEBI:] synonym: "Katalysin" RELATED [ChemIDplus:] synonym: "Lauth's Violet" RELATED [ChemIDplus:] synonym: "Lauthsches violett" RELATED [ChemIDplus:] synonym: "Thionin" RELATED [ChemIDplus:] xref: Beilstein:3921370 "Beilstein Registry Number" xref: ChemIDplus:581-64-6 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:52926 ! thionine cation relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:52296 name: To-Pro-1 def: "A C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "C24H29I2N3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H29N3S.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2/fC24H29N3S.2I/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPXHITFUCHFTKR-PDWXOGLCCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52927 ! To-Pro-1(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52297 name: To-Pro-3 def: "An unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C26H31I2N3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H31N3S.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2/fC26H31N3S.2I/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QHNORJFCVHUPNH-LCTMWBPNCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52928 ! To-Pro-3(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52298 name: ToTo-1 def: "An organic iodide salt that has formula C49H58I4N6S2." [] synonym: "1,1'-(4,4,7,7-Tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-thiazole)-2-methylidene)-quinolinium tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C49H58I4N6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C49H58N6S2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4/fC49H58N6S2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZZINWWGSYUHGU-SPMFUVLOCX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:143413-84-7 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52929 ! ToTo-1(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52299 name: ToTo-3 def: "An organic iodide salt that has formula C55H62I4N6S2." [] synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-(3-methyl-2(3H)-benzothiazolylidene)-1-propenyl)quinolinium) tetraiodide" RELATED [ChemIDplus:] synonym: "1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C" RELATED SMILES [ChEBI:] synonym: "C55H62I4N6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4/fC55H62N6S2.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHCARZIOVPWZCF-FMFDRAKXCE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:166196-17-4 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52930 ! ToTo-3(4+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52300 name: CHOxAsH-bis(1,2-ethanedithiol) def: "A xanthene dye that has formula C17H12As2Cl2O4S4." [] synonym: "2,7-dichloro-4,5-di-1,3,2-dithiarsolan-2-yl-3,6-dihydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H12As2Cl2O4S4" RELATED FORMULA [ChEBI:] synonym: "CHOxAsH-EDT2" RELATED [ChEBI:] synonym: "InChI=1/C17H12As2Cl2O4S4/c20-9-5-7-13(22)8-6-10(21)15(24)12(19-28-3-4-29-19)17(8)25-16(7)11(14(9)23)18-26-1-2-27-18/h5-6,23-24H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RZPIZYPODSGJEY-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1" RELATED SMILES [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52301 name: HOxAsH-bis(1,2-ethanedithiol) def: "A xanthene dye that has formula C17H14As2O4S4." [] synonym: "4,5-di-1,3,2-dithiarsolan-2-yl-3,6-dihydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14As2O4S4" RELATED FORMULA [ChEBI:] synonym: "HOxAsH-EDT2" RELATED [ChEBI:] synonym: "InChI=1/C17H14As2O4S4/c20-11-3-1-9-15(22)10-2-4-12(21)14(19-26-7-8-27-19)17(10)23-16(9)13(11)18-24-5-6-25-18/h1-4,20-21H,5-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RMVJBEHVAKJRPD-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2c(oc3c([As]4SCCS4)c(O)ccc3c2=O)c1[As]1SCCS1" RELATED SMILES [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52302 name: Cy2 dye synonym: "[H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-14-12-20(44(36,37)38)18-24(22)42-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-15-13-21(45(39,40)41)19-25(23)43-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39,40,41)/f/h32,34,36H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUMZIUDGEWDTIL-XWLHXWAMCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52303 name: sterol methyltransferase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:52304 name: 7-aminoactinomycin D def: "A chromopeptide that has formula C62H87N13O16." [] synonym: "2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "7-amino-AMD" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "C62H87N13O16" RELATED FORMULA [ChEBI:] synonym: "FLU 402" RELATED [ChemIDplus:] synonym: "InChI=1/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h66-69H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXHLJMWYDTXDHS-FISKZXJLDG" RELATED InChIKey [ChEBI:] xref: Beilstein:5915844 "Beilstein Registry Number" xref: ChemIDplus:7240-37-1 "CAS Registry Number" is_a: CHEBI:23239 ! chromopeptide relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52305 name: 7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole def: "A benzoxadiazole that has formula C13H10N4O3." [] synonym: "7-nitro-N-(phenylmethyl)-2,1,3-benzoxadiazol-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12" RELATED SMILES [ChEBI:] synonym: "C13H10N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GZFKJMWBKTUNJS-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:1148439 "Beilstein Registry Number" xref: ChemIDplus:18378-20-6 "CAS Registry Number" is_a: CHEBI:46829 ! benzoxadiazole relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52306 name: 2',7'-difluorofluorescein synonym: "InChI=1/C20H10F2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,23H,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGIRNWJSIRVFRT-LNNLXFCOCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52307 name: OG-514 dye alt_id: CHEBI:265715 def: "A xanthene dye that has formula C22H9F5O7S." [] synonym: "4-[(carboxymethyl)sulfanyl]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3,5,6-trifluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H9F5O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H9F5O7S/c23-8-1-6-12(3-10(8)28)34-13-4-11(29)9(24)2-7(13)15(6)16-17(22(32)33)18(25)20(27)21(19(16)26)35-5-14(30)31/h1-4,28H,5H2,(H,30,31)(H,32,33)/f/h30,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWZJFZMWSUBJAJ-MTTPVDACCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CSc1c(F)c(F)c(C(O)=O)c(c1F)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" RELATED SMILES [ChEBI:] synonym: "OG 514" RELATED [ChEBI:] synonym: "Oregon Green 514" RELATED [ChEBI:] xref: Beilstein:7674699 "Beilstein Registry Number" is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52308 name: 2',7'-difluorofluorescein DHPE def: "A xanthene dye that has formula C58H82F2NO14P." [] synonym: "2',7'-difluorofluorescein 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[9-(hexadecanoyloxy)-6-hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6-phosphaheptacosan-1-oyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H82F2NO14P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H82F2NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(64)71-40-43(74-55(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-73-76(69,70)72-34-33-61-57(66)42-31-32-44(45(35-42)58(67)68)56-46-36-48(59)50(62)38-52(46)75-53-39-51(63)49(60)37-47(53)56/h31-32,35-39,43,62H,3-30,33-34,40-41H2,1-2H3,(H,61,66)(H,67,68)(H,69,70)/f/h61,67,69H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWQZJXQZJULNOV-DYXMUEGBCT" RELATED InChIKey [ChEBI:] synonym: "Oregon Green 488 DHPE" RELATED [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52309 name: 1-NM-PP1 def: "A pyrazolopyrimidine that has formula C20H21N5." [] synonym: "1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" RELATED [ChEBI:] synonym: "1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-1-tert-butyl-3-(1'-naphthylmethyl)pyrazolo[3,4-d]pyrimidine" RELATED [ChEBI:] synonym: "C20H21N5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)/f/h21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GDQXJQSQYMMKRA-QVUQFMIFCA" RELATED InChIKey [ChEBI:] xref: Beilstein:8278642 "Beilstein Registry Number" xref: SUBMITTER:221244-14-0 "CAS Registry Number" is_a: CHEBI:38669 ! pyrazolopyrimidine relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:52310 name: 1-NA-PP1 alt_id: CHEBI:530646 def: "A pyrazolopyrimidine that has formula C19H19N5." [] synonym: "1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" RELATED [ChEBI:] synonym: "1-tert-butyl-3-naphthalen-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo[3,4-d]pyrimidine" RELATED [SUBMITTER:] synonym: "C19H19N5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)/f/h20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XSHQBIXMLULFEV-HPHMPNDVCG" RELATED InChIKey [ChEBI:] xref: Beilstein:8275174 "Beilstein Registry Number" xref: SUBMITTER:221243-82-9 "CAS Registry Number" is_a: CHEBI:38669 ! pyrazolopyrimidine relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:52311 name: rhodamine 700 perchlorate def: "An organic perchlorate salt that has formula C26H26ClF3N2O5." [] synonym: "2,3,6,7,12,13,16,17-octahydro-9-(trifluoromethyl)-1H,5H, 11H,15H,-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-4-ium perchlorate" RELATED [ChEBI:] synonym: "9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]Cl(=O)(=O)=O.FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "C26H26ClF3N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H26F3N2O.ClHO4/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1/fC26H26F3N2O.ClO4/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTNRBNPBWAFIKA-YIBGWVFMCZ" RELATED InChIKey [ChEBI:] synonym: "LD700 perchlorate" RELATED [ChEBI:] synonym: "rhodamin 700 perchlorate" RELATED [ChEBI:] xref: Beilstein:5419113 "Beilstein Registry Number" xref: ChemIDplus:63561-42-2 "CAS Registry Number" is_a: CHEBI:52165 ! organic perchlorate salt relationship: has_part CHEBI:52312 ! rhodamine 700 relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52312 name: rhodamine 700 def: "An organic heteroheptacyclic compound that has formula C26H26F3N2O." [] synonym: "9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H26F3N2O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H26F3N2O/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25/h13-14H,1-12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXRQNPUGMFPJPI-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:4044219 "Beilstein Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:52157 ! organic heteroheptacyclic compound [Term] id: CHEBI:52313 name: tetramethylrhodamine phalloidin def: "A tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage." [] synonym: "2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-5-[({(2R)-2-hydroxy-3-[(2S,3aS,6S,9S,18R,23R,26S,29S)-2-hydroxy-23-[(1S)-1-hydroxyethyl]-6,26-dimethyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-29-yl]-2-methylpropyl}carbamothioyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(cc3oc3cc(ccc13)=[N+](C)C)N(C)C)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2" RELATED SMILES [ChEBI:] synonym: "C60H70N12O13S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1/f/h61-67,69H" RELATED InChI [ChEBI:] synonym: "InChIKey=ABOIXMVAWMJIMU-WPUWAUNADO" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:52282 ! tetramethylrhodamine relationship: has_functional_parent CHEBI:8040 ! phalloidin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52314 name: rhodamine 101 def: "An iminium betaine that has formula C32H30N2O3." [] synonym: "2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "C32H30N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MUSLHCJRTRQOSP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Rhodamine 640" RELATED [ChEBI:] xref: Beilstein:5680006 "Beilstein Registry Number" xref: ChemIDplus:64339-18-0 "CAS Registry Number" is_a: CHEBI:35285 ! iminium betaine is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52315 name: rhodamine 110 def: "An organic chloride salt that has formula C20H15ClN2O3." [] synonym: "3,6-diamino-9-(2-carboxyphenyl)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "C20H15ClN2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H/fC20H15N2O3.Cl/h23H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYIOYATURDILJN-QKXFEYIYCP" RELATED InChIKey [ChEBI:] synonym: "Rh110" RELATED [ChEBI:] xref: Beilstein:4631860 "Beilstein Registry Number" xref: ChemIDplus:13558-31-1 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37929 ! xanthene dye relationship: has_part CHEBI:52893 ! rhodamine 110(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52316 name: cordycepin triphosphate alt_id: CHEBI:566764 def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O12P3." [] synonym: "3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxyadenosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "C10H16N5O12P3" RELATED FORMULA [ChEBI:] synonym: "CoTP" RELATED [ChEBI:] synonym: "InChI=1/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1/f/h17-18,20,22H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLIHPCYXRYQPSD-NLPGWPDGDL" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1235318 "Beilstein Registry Number" xref: ChemIDplus:73-04-1 "CAS Registry Number" xref: DrugBank:DB01860 "DrugBank" is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate relationship: has_functional_parent CHEBI:29014 ! cordycepin relationship: has_role CHEBI:22587 ! antiviral agent relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:52317 name: thalianol def: "A tricyclic triterpenoid that has formula C30H50O." [] synonym: "(13R,14R,17E)-podioda-8,17,21-trien-3beta-ol" RELATED [ChEBI:] synonym: "(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,13S,14R)-malabarica-8,17,21-trien-3-ol" RELATED [ChEBI:] synonym: "[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\\C=C(/C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DGAGPZOBTQYNRE-VMSIWEJCBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:9672077 "Beilstein Registry Number" is_a: CHEBI:52340 ! tricyclic triterpenoid [Term] id: CHEBI:52318 name: thalianol epoxide def: "An epoxide that has formula C30H50O2." [] synonym: "(3R,5aR,7S,9aS)-3-[(2R,5E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "C30H50O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKTXMMLYQVPCBO-JJDXWHOQBK" RELATED InChIKey [ChEBI:] is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:52317 ! thalianol [Term] id: CHEBI:52320 name: ergosterol ester synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C29H43O2R" RELATED FORMULA [ChEBI:] synonym: "ergosterol esters" RELATED [ChEBI:] is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:16933 ! ergosterol [Term] id: CHEBI:52321 name: fecosterol ester synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)O)[C@@]1(C)CC[C@@H](C2)OC([*])=C" RELATED SMILES [ChEBI:] synonym: "C29H45O2R" RELATED FORMULA [ChEBI:] synonym: "fecosterol esters" RELATED [ChEBI:] is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:52361 ! fecosterol [Term] id: CHEBI:52322 name: zymosterol ester synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C28H43O2R" RELATED FORMULA [ChEBI:] synonym: "zymosterol esters" RELATED [ChEBI:] is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:18252 ! zymosterol [Term] id: CHEBI:52323 name: 1,2-dioleoylglycerol def: "A 1,2-diglyceride that has formula C39H72O5." [] synonym: "1,2-Diolein" RELATED [ChemIDplus:] synonym: "3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:] synonym: "C39H72O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSHUZFNMVJNKX-CLFAGFIQBA" RELATED InChIKey [ChEBI:] xref: Beilstein:1730458 "Beilstein Registry Number" xref: ChemIDplus:2442-61-7 "CAS Registry Number" is_a: CHEBI:49172 ! 1,2-diglyceride [Term] id: CHEBI:52324 name: 3-hydroxyicosanoyl-CoA def: "A 3-hydroxyacyl-CoA that has formula C41H74N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-C20-CoA" RELATED [ChEBI:] synonym: "3-hydroxyeicosanoyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxyeicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-hydroxyicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C41H74N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29?,30-,34-,35-,36+,40-/m1/s1/f/h43-44,55-56,58,60H,42H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KNSVYMFEJLUJST-FAWMUYLLDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:52347 ! 3-hydroxyicosanoic acid [Term] id: CHEBI:52325 name: 3-hydroxydocosanoyl-CoA def: "A 3-hydroxyacyl-CoA that has formula C43H78N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-C22-CoA" RELATED [ChEBI:] synonym: "3-hydroxydocosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C43H78N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,36-,37-,38+,42-/m1/s1/f/h45-46,57-58,60,62H,44H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VNJQSRVXTRJVAZ-MJBVMLOUDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:52348 ! 3-hydroxydocosanoic acid [Term] id: CHEBI:52326 name: 3-hydroxytetracosanoyl-CoA def: "A 3-hydroxyacyl-CoA that has formula C45H82N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-C24-CoA" RELATED [ChEBI:] synonym: "3-hydroxytetracosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C45H82N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1/f/h47-48,59-60,62,64H,46H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QIBKBVRVOFIKLN-AQJOVHGDDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:20060 ! 3-hydroxyacyl-CoA relationship: has_functional_parent CHEBI:52349 ! 3-hydroxytetracosanoic acid [Term] id: CHEBI:52327 name: 3-oxoicosanoyl-CoA def: "A 3-oxoacyl-CoA that has formula C41H72N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxoicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-keto-C20-CoA" RELATED [ChEBI:] synonym: "3-ketoeicosanoyl-CoA" RELATED [ChEBI:] synonym: "3-ketoeicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-ketoicosanoyl-CoA" RELATED [ChEBI:] synonym: "3-ketoicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxoeicosanoyl-CoA" RELATED [ChEBI:] synonym: "3-oxoeicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxoicosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C41H72N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1/f/h43-44,55-56,58,60H,42H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FYBVHNZJDVUVLJ-AUXRXQTPDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:52350 ! 3-oxoicosanoic acid [Term] id: CHEBI:52328 name: 3-oxodocosanoyl-CoA def: "A 3-oxoacyl-CoA that has formula C43H76N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-keto-C22-CoA" RELATED [ChEBI:] synonym: "3-ketodocosanoyl-CoA" RELATED [ChEBI:] synonym: "3-ketodocosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxodocosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C43H76N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1/f/h45-46,57-58,60,62H,44H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RKCOGGUHKPTOQJ-ZOQLMDEYDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:52351 ! 3-oxodocosanoic acid [Term] id: CHEBI:52329 name: 3-oxotetracosanoyl-CoA def: "A 3-oxoacyl-CoA that has formula C45H80N7O18P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-keto-C24-CoA" RELATED [ChEBI:] synonym: "3-ketotetracosanoyl-CoA" RELATED [ChEBI:] synonym: "3-ketotetracosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-oxotetracosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "C45H80N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1/f/h47-48,59-60,62,64H,46H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JJSJTIWFKNSCHC-JBTFAGJBDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:52352 ! 3-oxotetracosanoic acid [Term] id: CHEBI:52330 name: glycerophosphatidylethanolamine def: "A sn-glycerol 3-phosphate that has formula C5H14NO6P." [] synonym: "2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(O)(CO)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] synonym: "C5H14NO6P" RELATED FORMULA [ChEBI:] synonym: "Glycerophosphorylethanolamine" RELATED [ChemIDplus:] synonym: "InChI=1/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZNWSCPGTDBMEW-BGGKNDAXCE" RELATED InChIKey [ChEBI:] synonym: "sn-Glycerol-3-phosphoethanolamine" RELATED [ChemIDplus:] xref: Beilstein:1785319 "Beilstein Registry Number" xref: ChemIDplus:1190-00-7 "CAS Registry Number" is_a: CHEBI:26706 ! sn-glycerol 3-phosphates is_a: CHEBI:36711 ! phosphoethanolamine [Term] id: CHEBI:52332 name: phosphatidyl-N,N-dimethylethanolamine def: "A phosphatidylethanolamine in which the amino group is dimethylated." [] synonym: "1,2-diacyl-sn-glycero-3-phospho-(N-dimethyl)-ethanolamine" RELATED [SUBMITTER:] synonym: "C9H16NO8PR2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "Phosphatidyl-N-dimethylethanolamine" RELATED [KEGG COMPOUND:] xref: SUBMITTER:C04308 "KEGG COMPOUND" is_a: CHEBI:16038 ! phosphatidylethanolamine [Term] id: CHEBI:52333 name: 1,2-dioleoyl-sn-glycerol def: "A 1,2-diacyl-sn-glycerol that has formula C39H72O5." [] synonym: "(2S)-3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H72O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AFSHUZFNMVJNKX-LLWMBOQKBS" RELATED InChIKey [ChEBI:] synonym: "sn-1,2-Diolein" RELATED [ChemIDplus:] synonym: "sn-1,2-dioleoylglycerol" RELATED [ChemIDplus:] xref: Beilstein:1730457 "Beilstein Registry Number" xref: ChEBI:LMGL02010049 "LIPID MAPS instance" xref: ChemIDplus:24529-88-2 "CAS Registry Number" is_a: CHEBI:17815 ! 1,2-diacyl-sn-glycerol [Term] id: CHEBI:52334 name: rhodamine B alt_id: CHEBI:529998 def: "An organic chloride salt that has formula C28H31ClN2O3." [] synonym: "[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "Acid Brilliant Pink B" RELATED [ChemIDplus:] synonym: "Basic Rose Extract" RELATED [ChemIDplus:] synonym: "Basic Rose Red" RELATED [ChemIDplus:] synonym: "Basic Violet 10" RELATED [ChemIDplus:] synonym: "Basonyl Red 545" RELATED [ChemIDplus:] synonym: "Brilliant Pink B" RELATED [ChemIDplus:] synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:] synonym: "Calcozine Red BX" RELATED [ChemIDplus:] synonym: "Edicol Suppa Rose BS" RELATED [ChemIDplus:] synonym: "InChI=1/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H/fC28H31N2O3.Cl/h31H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYWVYCXTNDRMGF-VNGMZUFCCD" RELATED InChIKey [ChEBI:] synonym: "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Rheonine B" RELATED [ChemIDplus:] synonym: "Symulex Magenta F" RELATED [ChemIDplus:] synonym: "Tetraethylrhodamine" RELATED [ChemIDplus:] synonym: "Violet zasadita 10" RELATED [ChemIDplus:] xref: ChemIDplus:81-88-9 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37929 ! xanthene dye relationship: has_part CHEBI:52896 ! rhodamine B(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52336 name: tetramethylrhodamine thiocyanate def: "An organic chloride salt that has formula C25H22ClN3O3S." [] synonym: "9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C25H22ClN3O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H21N3O3S.ClH/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30;/h5-13H,1-4H3;1H/fC25H22N3O3S.Cl/h29H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGVWCANSWKRBCS-TVGZRCMKCM" RELATED InChIKey [ChEBI:] synonym: "Rhodamine tetramethylisothiocyanate" RELATED [ChemIDplus:] synonym: "TRITC" RELATED [ChemIDplus:] xref: ChemIDplus:4158-89-8 "CAS Registry Number" is_a: CHEBI:36094 ! organic chloride salt relationship: has_functional_parent CHEBI:52315 ! rhodamine 110 relationship: has_part CHEBI:52933 ! tetramethylrhodamine thiocyanate cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52340 name: tricyclic triterpenoid synonym: "tricyclic triterpenoids" RELATED [ChEBI:] synonym: "triterpenoides triciclicos" RELATED [ChEBI:] is_a: CHEBI:36615 ! triterpenoid [Term] id: CHEBI:52341 name: trityl group synonym: "C19H15" RELATED FORMULA [ChEBI:] synonym: "triphenylmethyl" RELATED [ChEBI:] synonym: "triphenylmethyl group" RELATED [ChEBI:] synonym: "trityl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33248 ! hydrocarbyl group [Term] id: CHEBI:52342 name: ethyl formate alt_id: CHEBI:167674 def: "A formate ester that has formula C3H6O2." [] synonym: "[H]C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "Aethylformiat" RELATED [ChemIDplus:] synonym: "Areginal" RELATED [ChemIDplus:] synonym: "C3H6O2" RELATED FORMULA [ChEBI:] synonym: "Carboxylic acid oxaethane" RELATED [ChemIDplus:] synonym: "ethyl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl formic ester" RELATED [ChemIDplus:] synonym: "Ethyl methanoate" RELATED [ChemIDplus:] synonym: "Ethyle (formiate d')" RELATED [ChemIDplus:] synonym: "Ethylformiaat" RELATED [ChemIDplus:] synonym: "formiato de etilo" RELATED [ChEBI:] synonym: "Formic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "Formic ether" RELATED [ChemIDplus:] synonym: "InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WBJINCZRORDGAQ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:906769 "Beilstein Registry Number" xref: ChemIDplus:109-94-4 "CAS Registry Number" xref: NIST Chemistry WebBook:109-94-4 "CAS Registry Number" xref: Patent:CN1112546 "Patent" xref: Patent:WO03061384 "Patent" is_a: CHEBI:52343 ! formate ester relationship: has_role CHEBI:39276 ! fumigant [Term] id: CHEBI:52343 name: formate ester def: "An ester of formic acid." [] synonym: "formate" RELATED [ChEBI:] synonym: "formate esters" RELATED [ChEBI:] synonym: "formates" RELATED [ChEBI:] synonym: "formic acid esters" RELATED [ChEBI:] synonym: "formic ester" RELATED [ChEBI:] synonym: "formyl ester" RELATED [ChEBI:] xref: Patent:US2617821 "Patent" xref: Patent:WO2006088253 "Patent" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30751 ! formic acid [Term] id: CHEBI:52344 name: icosane-1,3-diol def: "A glycol that has formula C20H42O2." [] synonym: "C20H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:] synonym: "icosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h20-22H,2-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDJQCXWTFRFHA-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: Beilstein:1936034 "Beilstein Registry Number" is_a: CHEBI:13643 ! glycol [Term] id: CHEBI:52345 name: docosane-1,3-diol def: "A glycol that has formula C22H46O2." [] synonym: "C22H46O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:] synonym: "docosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C22H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21-23/h22-24H,2-21H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KZKOEECJTCKILD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: Beilstein:7633825 "Beilstein Registry Number" is_a: CHEBI:13643 ! glycol [Term] id: CHEBI:52346 name: tetracosane-1,3-diol def: "A glycol that has formula C24H50O2." [] synonym: "C24H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)22-23-25/h24-26H,2-23H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RWVSXDXGEPXFDB-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "tetracosane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7634835 "Beilstein Registry Number" is_a: CHEBI:13643 ! glycol [Term] id: CHEBI:52347 name: 3-hydroxyicosanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C20H40O3." [] synonym: "3-hydroxyeicosanoic acid" RELATED [ChEBI:] synonym: "3-hydroxyicosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXKHCFPQYSMGCI-QWOVJGMICC" RELATED InChIKey [ChEBI:] xref: Beilstein:1794299 "Beilstein Registry Number" xref: ChEBI:LMFA01050074 "LIPID MAPS instance" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:28822 ! arachidic acid [Term] id: CHEBI:52348 name: 3-hydroxydocosanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C22H44O3." [] synonym: "3-hydroxydocosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H44O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PNPWTPYWWUOMDS-LQFNOIFHCY" RELATED InChIKey [ChEBI:] xref: Beilstein:1797971 "Beilstein Registry Number" xref: ChEBI:LMFA01050078 "LIPID MAPS instance" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:28941 ! behenic acid [Term] id: CHEBI:52349 name: 3-hydroxytetracosanoic acid synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVDLWGAAEYKXSB-HXTKINSTCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:28866 ! lignoceric acid [Term] id: CHEBI:52350 name: 3-oxoicosanoic acid def: "A 3-oxo monocarboxylic acid that has formula C20H38O3." [] synonym: "3-oxoeicosanoic acid" RELATED [ChEBI:] synonym: "3-oxoicosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZPZMTFDSVTILM-QWOVJGMICU" RELATED InChIKey [ChEBI:] xref: Beilstein:1796542 "Beilstein Registry Number" xref: ChEBI:LMFA01060134 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:28822 ! arachidic acid [Term] id: CHEBI:52351 name: 3-oxodocosanoic acid def: "A 3-oxo monocarboxylic acid that has formula C22H42O3." [] synonym: "3-oxodocosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H42O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h2-20H2,1H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLJSCOCOXZOMDN-LQFNOIFHCC" RELATED InChIKey [ChEBI:] xref: Beilstein:1799737 "Beilstein Registry Number" xref: ChEBI:LMFA01060142 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:28941 ! behenic acid [Term] id: CHEBI:52352 name: 3-oxotetracosanoic acid def: "A 3-oxo monocarboxylic acid that has formula C24H46O3." [] synonym: "3-oxotetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H46O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24(26)27/h2-22H2,1H3,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=LTCWTQLFMAJHBA-HXTKINSTCQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1801531 "Beilstein Registry Number" xref: ChEBI:LMFA01060147 "LIPID MAPS instance" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:28866 ! lignoceric acid [Term] id: CHEBI:52353 name: chlorine perchlorate synonym: "ClOCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl2O4/c1-6-2(3,4)5" RELATED InChI [ChEBI:] synonym: "InChIKey=JRONPIZRZBBOBR-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:52354 name: chloro chlorite def: "A dichlorine dioxide that has formula Cl2O2." [] synonym: "(chlorooxy)chlorane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl(ClO2)" RELATED [NIST Chemistry WebBook:] synonym: "Cl2O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "ClOCl=O" RELATED SMILES [ChEBI:] synonym: "ClOClO" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Cl2O2/c1-4-2-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JFBJUMZWZDHTIF-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: NIST Chemistry WebBook:105206-44-8 "CAS Registry Number" is_a: CHEBI:52355 ! dichlorine dioxide [Term] id: CHEBI:52355 name: dichlorine dioxide synonym: "Cl2O2" RELATED [IUPAC:] synonym: "Cl2O2" RELATED FORMULA [ChEBI:] synonym: "Dichlordioxid" RELATED [ChEBI:] synonym: "dioxygen dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Cl2" RELATED [IUPAC:] is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:52356 name: dichlorine heptaoxide def: "A chlorine oxide that has formula Cl2O7." [] synonym: "(perchloryloxy)chlorane trioxide" RELATED [NIST Chemistry WebBook:] synonym: "Cl2O7" RELATED [IUPAC:] synonym: "Cl2O7" RELATED FORMULA [ChEBI:] synonym: "Dichlorheptaoxid" RELATED [ChEBI:] synonym: "dichlorine heptoxide" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Cl2O7/c3-1(4,5)9-2(6,7)8" RELATED InChI [ChEBI:] synonym: "InChIKey=SCDFUIZLRPEIIH-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "O=Cl(=O)(=O)OCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "oxybis(chlorane) hexaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "perchloric anhydride" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:12015-53-1 "CAS Registry Number" xref: NIST Chemistry WebBook:12015-53-1 "CAS Registry Number" is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:52357 name: chlorine dioxide synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "ClO2(.)" RELATED [IUPAC:] synonym: "dioxygen chloride" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37750 ! chlorine oxide [Term] id: CHEBI:52358 name: tris(2,2'-bipyridine)ruthenium(II) dichloride def: "A ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units." [] synonym: "[Cl-].[Cl-].C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:] synonym: "C30H24Cl2N6Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C10H8N2.2ClH.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h3*1-8H;2*1H;/q;;;;;+2/p-2/f3C10H8N2.2Cl.Ru/h;;;2*1h;/q;;;2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SJFYGUKHUNLZTK-SVWJQNHPCP" RELATED InChIKey [ChEBI:] synonym: "Tris(2,2'-bipyridine)ruthenium(II) dichloride" EXACT [ChEBI:] synonym: "tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:14323-06-9 "CAS Registry Number" is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:30351 ! 2,2'-bipyridine relationship: has_part CHEBI:52931 ! tris(2,2'-bipyridine)ruthenium(II) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52359 name: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) chloride def: "A ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 4,4'-diphenyl-2,2'-bipyridine units." [] synonym: "[Cl-].[Cl-].c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C66H48Cl2N6Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C22H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2/f3C22H16N2.2Cl.Ru/h;;;2*1h;/q;;;2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=KFUWJKDRIQIISF-GFVXHTODCQ" RELATED InChIKey [ChEBI:] synonym: "tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35733 ! ruthenium coordination entity is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:52932 ! tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52360 name: 1,2-dioleoyl-sn-glycero-3-phosphocholine alt_id: CHEBI:44732 alt_id: CHEBI:52319 def: "A 1,2-diacyl-sn-glycero-3-phosphocholine that has formula C44H85NO8P." [] synonym: "(7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" EXACT [PDBeChem:] synonym: "C44H85NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1/fC44H85NO8P/h48H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNKAWJBJQDLSFF-ISTIAZSTDH" RELATED InChIKey [ChEBI:] xref: PDBeChem:PCW "PDBeChem" is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:52361 name: fecosterol def: "A 3beta-sterol that has formula C28H46O." [] synonym: "24-methylene-cholest-8-en-3beta-ol" RELATED [LIPID MAPS:] synonym: "5alpha-ergosta-8,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "delta-8(24),28-Ergostadienol" RELATED [ChemIDplus:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SLQKYSPHBZMASJ-QKPORZECBD" RELATED InChIKey [ChEBI:] xref: Beilstein:3220148 "Beilstein Registry Number" xref: ChemIDplus:516-86-9 "CAS Registry Number" xref: LIPID MAPS:LMST01030095 "LIPID MAPS instance" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:52362 name: ortho-fused heteroarene def: "An ortho-fused compound in which at least one of the rings contains at least one heteroatom." [] synonym: "ortho-fused heteroarenes" RELATED [ChEBI:] is_a: CHEBI:33637 ! ortho-fused compound is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:52363 name: naphthyl ketone is_a: CHEBI:17087 ! ketone relationship: has_part CHEBI:51140 ! naphthyl group [Term] id: CHEBI:52364 name: 2-acetylnaphthalene def: "A naphthyl ketone that has formula C12H10O." [] synonym: "1-(naphthalen-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetonaphthone" RELATED [ChemIDplus:] synonym: "2-Naphthyl methyl ketone" RELATED [ChemIDplus:] synonym: "beta-acetonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "beta-acetonaphthone" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XSAYZAUNJMRRIR-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "Methyl 2-naphthyl ketone" RELATED [ChemIDplus:] xref: Beilstein:744965 "Beilstein Registry Number" xref: ChemIDplus:93-08-3 "CAS Registry Number" xref: NIST Chemistry WebBook:93-08-3 "CAS Registry Number" is_a: CHEBI:52363 ! naphthyl ketone [Term] id: CHEBI:52366 name: naphthaldehyde def: "An aldehyde in which the organyl group is a naphthyl group." [] synonym: "naphthaldehydes" RELATED [ChEBI:] is_a: CHEBI:25468 ! naphthaldehydes [Term] id: CHEBI:52367 name: 1-naphthaldehyde alt_id: CHEBI:19071 alt_id: CHEBI:34095 def: "A naphthaldehyde that has formula C11H8O." [] synonym: "1-Formylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "1-Naphthaldehyde" EXACT [KEGG COMPOUND:] synonym: "1-Naphthalenecarboxaldehyde" RELATED [ChemIDplus:] synonym: "[H]C(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "alpha-naphthal" RELATED [NIST Chemistry WebBook:] synonym: "alphaalpha-naphthaldehyde" RELATED [ChemIDplus:] synonym: "C11H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SQAINHDHICKHLX-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:386082 "Beilstein Registry Number" xref: ChEBI:c0721 "UM-BBD compID" xref: KEGG COMPOUND:66-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C14090 "KEGG COMPOUND" xref: NIST Chemistry WebBook:66-77-3 "CAS Registry Number" is_a: CHEBI:52366 ! naphthaldehyde [Term] id: CHEBI:52368 name: 2-naphthaldehyde alt_id: CHEBI:19721 alt_id: CHEBI:34298 def: "A naphthaldehyde that has formula C11H8O." [] synonym: "2-Formylnaphthalene" RELATED [ChemIDplus:] synonym: "2-Naphthaldehyde" EXACT [KEGG COMPOUND:] synonym: "2-Naphthalenecarboxaldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "beta-formylnaphthalene" RELATED [ChemIDplus:] synonym: "beta-naphthaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C11H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJKVFARRVXDXAD-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "naphthalene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:507750 "Beilstein Registry Number" xref: ChEBI:c0701 "UM-BBD compID" xref: ChemIDplus:66-99-9 "CAS Registry Number" xref: KEGG COMPOUND:66-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C14099 "KEGG COMPOUND" xref: NIST Chemistry WebBook:66-99-9 "CAS Registry Number" is_a: CHEBI:52366 ! naphthaldehyde [Term] id: CHEBI:52371 name: N-(24-hydroxytetracosanyl)sphinganine def: "A dihydroceramide compound having a 24-hydroxytetracosanyl group attached to the nitrogen atom." [] synonym: "C42H85NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "cer2'_24" RELATED [ChEBI:] synonym: "ceramide-2' (sphinganine:N-C24:0OH)" RELATED [ChEBI:] synonym: "ceramide-2' (sphinganine:NC24:omegaOH)" RELATED [ChEBI:] synonym: "InChI=1/C42H85NO4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36-41(46)40(39-45)43-42(47)37-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-38-44/h40-41,44-46H,2-39H2,1H3,(H,43,47)/t40-,41+/m0/s1/f/h43H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQGNZSWBCQGWAO-ICJGNLJKDU" RELATED InChIKey [ChEBI:] synonym: "N-(24-hydroxytetracosanyl)-dihydrosphingosine" RELATED [ChEBI:] synonym: "N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-24-hydroxytetracosanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:31488 ! dihydroceramide relationship: has_functional_parent CHEBI:16566 ! sphinganine [Term] id: CHEBI:52372 name: N-(26-hydroxyhexacosanyl)sphinganine def: "A dihydroceramide that has formula C44H89NO4." [] synonym: "26-hydroxy-N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H89NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "cer2'_26" RELATED [ChEBI:] synonym: "ceramide-2' (sphinganine:N-C26:0OH)" RELATED [ChEBI:] synonym: "ceramide-2'(sphinganine:NC24:omegaOH)" RELATED [ChEBI:] synonym: "InChI=1/C44H89NO4/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-38-43(48)42(41-47)45-44(49)39-36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-40-46/h42-43,46-48H,2-41H2,1H3,(H,45,49)/t42-,43+/m0/s1/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=XZMFWWLYDZUCKQ-GSHKPCJWDT" RELATED InChIKey [ChEBI:] synonym: "N-(26-hydroxytetracosanyl)-dihydrosphingosine" RELATED [ChEBI:] is_a: CHEBI:31488 ! dihydroceramide [Term] id: CHEBI:52373 name: N-(24-hydroxytetracosanyl)phytosphingosine def: "A phytoceramide that has formula C42H85NO5." [] synonym: "C42H85NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "cer3_24" RELATED [ChEBI:] synonym: "ceramide-3 (phytosphingosine:N-C24:0OH)" RELATED [ChEBI:] synonym: "ceramide-3 (phytosphingosine:NC24:omegaOH)" RELATED [ChEBI:] synonym: "InChI=1/C42H85NO5/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-40(46)42(48)39(38-45)43-41(47)36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-44/h39-40,42,44-46,48H,2-38H2,1H3,(H,43,47)/t39-,40+,42-/m0/s1/f/h43H" RELATED InChI [ChEBI:] synonym: "InChIKey=QSHYNGFWVLZFGM-HXMXQLLADQ" RELATED InChIKey [ChEBI:] synonym: "N-[(1R,2S,3S)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]-24-hydroxytetracosanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:31998 ! phytoceramide [Term] id: CHEBI:52374 name: N-(26-hydroxyhexacosanyl)phytosphingosine def: "A phytoceramide that has formula C44H89NO5." [] synonym: "C44H89NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "cer3_26" RELATED [ChEBI:] synonym: "ceramide-3 (phytosphingosine:N-C26:0OH)" RELATED [ChEBI:] synonym: "ceramide-3 (phytosphingosine:NC26:omegaOH)" RELATED [ChEBI:] synonym: "InChI=1/C44H89NO5/c1-2-3-4-5-6-7-8-22-25-28-31-34-37-42(48)44(50)41(40-47)45-43(49)38-35-32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33-36-39-46/h41-42,44,46-48,50H,2-40H2,1H3,(H,45,49)/t41-,42+,44-/m0/s1/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=COPMYEMNKJZCGO-ODAUKUKJDG" RELATED InChIKey [ChEBI:] synonym: "N-[(1R,2S,3S)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]-26-hydroxyhexacosanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:31998 ! phytoceramide [Term] id: CHEBI:52375 name: episteryl oleate def: "An episterol ester that has formula C46H78O2." [] synonym: "5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C46H78O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXTXUXMQBSJEQW-PIJZSGCZBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:52393 ! episterol ester relationship: has_functional_parent CHEBI:23929 ! episterol [Term] id: CHEBI:52376 name: episteryl palmitoleate def: "An episterol ester that has formula C44H74O2." [] synonym: "5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "C44H74O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,25,33,35-37,39-41H,4,8-12,15-24,26-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,41+,43+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYZHHZICOBPDNN-ADJCQIKLBC" RELATED InChIKey [ChEBI:] is_a: CHEBI:52393 ! episterol ester relationship: has_functional_parent CHEBI:23929 ! episterol [Term] id: CHEBI:52377 name: ergosteryl oleate def: "An ergosterol ester that has formula C46H76O2." [] synonym: "22E-ergosta-5,7,22-trien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C46H76O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VVZNLLXLOKRQPH-NZIRWOIABW" RELATED InChIKey [ChEBI:] is_a: CHEBI:52320 ! ergosterol ester [Term] id: CHEBI:52378 name: ergosteryl palmitoleate def: "An ergosterol ester that has formula C44H72O2." [] synonym: "22E-ergosta-5,7,22-trien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C44H72O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YNMORHVGYFUEDW-CPYZXPJNBA" RELATED InChIKey [ChEBI:] is_a: CHEBI:52320 ! ergosterol ester [Term] id: CHEBI:52379 name: fecosteryl oleate def: "A fecosterol ester that has formula C46H78O2." [] synonym: "5alpha-ergosta-8,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C46H78O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,35,37-39,41-42H,4,8-14,17-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,45+,46-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMMVQRABXKLEQV-ASZKISFMBJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:52321 ! fecosterol ester [Term] id: CHEBI:52380 name: fecosteryl palmitoleate def: "A fecosterol ester that has formula C44H74O2." [] synonym: "5alpha-ergosta-8,24(28)-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "C44H74O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,33,35-37,39-40H,4,8-12,15-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,43+,44-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXMWPGVHCCYQEO-JKUHGSQXBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:52321 ! fecosterol ester [Term] id: CHEBI:52381 name: hexadec-2-enoyl-CoA def: "A hexadecenoyl-CoA that has formula C37H64N7O17P3S." [] synonym: "[H]C(CCCCCCCCCCCCC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1/f/h39-40,50-51,53,55H,38H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUPAQFRKPHPXLD-MEYRNACJDP" RELATED InChIKey [ChEBI:] synonym: "n-C16:1CoA" RELATED [ChEBI:] is_a: CHEBI:24549 ! hexadecenoyl-CoA [Term] id: CHEBI:52382 name: lanosteryl oleate def: "A lanosterol ester that has formula C48H82O2." [] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\\C=C/CCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C48H82O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DKYFEOWQCCNWLB-GYZZQDEEBO" RELATED InChIKey [ChEBI:] synonym: "lanosta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52394 ! lanosterol ester [Term] id: CHEBI:52383 name: lanosteryl palmitoleate def: "A lanosterol ester that has formula C46H78O2." [] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C46H78O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQYLHZCSMYSLQS-MMTWXXDWBT" RELATED InChIKey [ChEBI:] synonym: "lanosta-8,24-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52394 ! lanosterol ester [Term] id: CHEBI:52384 name: zymosteryl oleate def: "A zymosterol ester that has formula C45H76O2." [] synonym: "5alpha-cholesta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C45H76O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQDRGTMESOOVKB-LBIJMCEOBU" RELATED InChIKey [ChEBI:] is_a: CHEBI:52322 ! zymosterol ester [Term] id: CHEBI:52385 name: zymosteryl palmitoleate def: "A zymosterol ester that has formula C43H72O2." [] synonym: "5alpha-cholesta-8,24-dien-3beta-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "C43H72O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,21,34-36,38-39H,7-11,14-20,22-32H2,1-6H3/b13-12-/t34-,35+,36+,38-,39+,42+,43-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKBOCYGCMVZAEZ-MMBTXPDKBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:52322 ! zymosterol ester [Term] id: CHEBI:52386 name: zymosterol intermediate 2 def: "A 3-oxo steroid that has formula C27H42O." [] synonym: "5alpha-cholesta-8,24-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C27H42O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUNLIRXIJAVBNM-ZSBATXSLBR" RELATED InChIKey [ChEBI:] xref: Beilstein:3162033 "Beilstein Registry Number" is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane [Term] id: CHEBI:52387 name: hexanitroplatinate(2-) synonym: "InChI=1/6NO2.Pt/c6*2-1-3;/q;;;;;;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CVAWSEMLGMRYCA-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O=N(=O)[Pt--](N(=O)=O)(N(=O)=O)(N(=O)=O)(N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52391 ! nitrometallate anion [Term] id: CHEBI:52388 name: zymosterol intermediate 1a def: "A primary alcohol that has formula C28H46O2." [] synonym: "4-(hydroxymethyl)-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2CO" RELATED SMILES [ChEBI:] synonym: "C28H46O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORZKEIGPXNMCHC-BZBPNLPVBA" RELATED InChIKey [ChEBI:] is_a: CHEBI:15734 ! primary alcohol relationship: has_functional_parent CHEBI:18252 ! zymosterol [Term] id: CHEBI:52389 name: zymosterol intermediate 1c def: "A ketone that has formula C29H46O2." [] synonym: "1-(3beta-hydroxy-5alpha-cholesta-8,24-dien-4-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O" RELATED SMILES [ChEBI:] synonym: "C29H46O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H46O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h8,19,22-23,25-27,31H,7,9-17H2,1-6H3/t19-,22-,23+,25+,26+,27?,28-,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGLAWNOISZYLHT-FICDAWEZBB" RELATED InChIKey [ChEBI:] is_a: CHEBI:17087 ! ketone relationship: has_functional_parent CHEBI:18252 ! zymosterol [Term] id: CHEBI:52391 name: nitrometallate anion is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33273 ! polyatomic anion [Term] id: CHEBI:52392 name: 2-arachidonoylglycerol alt_id: CHEBI:302518 alt_id: CHEBI:34261 alt_id: CHEBI:52365 def: "An endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol." [] synonym: "1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AG" RELATED [SUBMITTER:] synonym: "2-Ara-Gl" RELATED [ChemIDplus:] synonym: "2-Arachidonoyl-glycerol" RELATED [ChemIDplus:] synonym: "2-Arachidonoylglycerol" EXACT [KEGG COMPOUND:] synonym: "2-Arachidonyl-glycerol" RELATED [ChemIDplus:] synonym: "[H]C(CO)(CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "C23H38O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] synonym: "InChIKey=RCRCTBLIHCHWDZ-DOFZRALJBN" RELATED InChIKey [ChEBI:] xref: ChemIDplus:53847-30-6 "CAS Registry Number" xref: KEGG COMPOUND:C13856 "KEGG COMPOUND" is_a: CHEBI:17389 ! 2-monoglyceride relationship: has_functional_parent CHEBI:15843 ! arachidonic acid [Term] id: CHEBI:52393 name: episterol ester synonym: "[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "episterol esters" RELATED [ChEBI:] is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:50586 ! 9xi-episterol [Term] id: CHEBI:52394 name: lanosterol ester synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC([*])=O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "lanosterol esters" RELATED [ChEBI:] is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:16521 ! lanosterol [Term] id: CHEBI:52395 name: oxyketone def: "A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group." [] synonym: "oxyketones" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:52396 name: alpha-oxyketone def: "An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are bonded to adjacent carbon atoms." [] synonym: "alpha-oxyketones" RELATED [ChEBI:] is_a: CHEBI:52395 ! oxyketone [Term] id: CHEBI:52397 name: beta-oxyketone def: "An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are separated by a carbon atom." [] synonym: "beta-oxyketones" RELATED [ChEBI:] is_a: CHEBI:52395 ! oxyketone [Term] id: CHEBI:52398 name: aryloxyketone def: "A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group bonded to an aryl group." [] synonym: "aryloxyketones" RELATED [ChEBI:] is_a: CHEBI:52395 ! oxyketone [Term] id: CHEBI:52399 name: 2-aryloxyketone def: "An aryloxyketone with the general formula R2C=O (R=/=H) containing an oxyaryl (-OAr) group bonded to the carbon adjacent to the ketone carbonyl group." [] synonym: "2-aryloxyketones" RELATED [ChEBI:] synonym: "alpha-aryloxyketone" RELATED [ChEBI:] is_a: CHEBI:52398 ! aryloxyketone [Term] id: CHEBI:52400 name: 2-methoxyacetophenone def: "An alpha-oxyketone that has formula C9H10O2." [] synonym: "2-methoxy-1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-1-phenylethanone" RELATED [ChEBI:] synonym: "alpha-methoxyacetophenone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Methoxyacetophenone" RELATED [ChemIDplus:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "COCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRNDGUSDBCARGC-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:4079-52-1 "CAS Registry Number" xref: NIST Chemistry WebBook:4079-52-1 "CAS Registry Number" is_a: CHEBI:52396 ! alpha-oxyketone relationship: has_functional_parent CHEBI:27632 ! acetophenone [Term] id: CHEBI:52401 name: 2-phenoxyacetophenone alt_id: CHEBI:504564 def: "A 2-aryloxyketone that has formula C14H12O2." [] synonym: "2-phenoxy-1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenoxy-1-phenylethanone" RELATED [ChEBI:] synonym: "alpha-phenoxyacetophenone" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KRSXGTAVHIDVPM-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O=C(COc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:52399 ! 2-aryloxyketone relationship: has_functional_parent CHEBI:27632 ! acetophenone [Term] id: CHEBI:52402 name: 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate def: "5-O-Phosphono-D-ribitol in the the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one." [] synonym: "1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one" RELATED [ChEBI:] synonym: "C9H18N5O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1/f/h12,14,19-20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ACIVVGBVOVHFPQ-JDHYSHHODV" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: Beilstein:6443990 "Beilstein Registry Number" xref: CiteXplore:16730025 "PubMed citation" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine relationship: is_conjugate_acid_of CHEBI:58890 ! 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) [Term] id: CHEBI:52404 name: quinomethanes def: "Methylidenecyclohexadienones and dimethylidenecyclohexadienes, formally derived from quinones by replacement of one or both of the quinone oxygens by methylidene groups." [] synonym: "quinomethane" RELATED [ChEBI:] synonym: "quinomethanes" EXACT [ChEBI:] synonym: "quinone methanes" RELATED [ChEBI:] is_a: CHEBI:33598 ! carbocyclic compound [Term] id: CHEBI:52405 name: quinodimethane def: "A dimethylidenecyclohexadiene, formally derived from benzoquinone by replacement of both of the quinone oxygens by methylidene groups." [] synonym: "quinodimethanes" RELATED [ChEBI:] synonym: "quinone dimethanes" RELATED [ChEBI:] synonym: "xylylene" RELATED [ChEBI:] synonym: "xylylenes" RELATED [ChEBI:] is_a: CHEBI:52404 ! quinomethanes [Term] id: CHEBI:52406 name: p-quinomethane def: "A quinomethane that has formula C7H6O." [] synonym: "4-Methylene-2,5-cyclohexadiene-1-one" RELATED [ChemIDplus:] synonym: "4-methylidenecyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O/c1-6-2-4-7(8)5-3-6/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OJPNKYLDSDFUPG-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "p-quinone methide" RELATED [ChEBI:] xref: ChemIDplus:502-87-4 "CAS Registry Number" xref: NIST Chemistry WebBook:502-87-4 "CAS Registry Number" is_a: CHEBI:52407 ! quinomethane [Term] id: CHEBI:52407 name: quinomethane def: "A methylidenecyclohexadienone, formally derived from a benzoquinone by replacement of one of the quinone oxygens by a methylidene group." [] synonym: "quinomonomethane" RELATED [ChEBI:] is_a: CHEBI:52404 ! quinomethanes [Term] id: CHEBI:52409 name: o-quinomethane def: "A quinomethane that has formula C7H6O." [] synonym: "6-methylidenecyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NSDWWGAIPUNJAX-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "o-quinone methide" RELATED [ChEBI:] xref: Beilstein:1922177 "Beilstein Registry Number" is_a: CHEBI:52407 ! quinomethane [Term] id: CHEBI:52410 name: p-quinodimethane def: "A quinodimethane that has formula C8H8." [] synonym: "1,4-quinodimethane" RELATED [ChEBI:] synonym: "3,6-bis(methylene)-1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "3,6-dimethylidenecyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8" RELATED FORMULA [ChEBI:] synonym: "C=c1ccc(=C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NRNFFDZCBYOZJY-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "p-xylylene" RELATED [ChEBI:] xref: Beilstein:1847542 "Beilstein Registry Number" xref: ChemIDplus:502-86-3 "CAS Registry Number" xref: NIST Chemistry WebBook:502-86-3 "CAS Registry Number" is_a: CHEBI:52405 ! quinodimethane [Term] id: CHEBI:52411 name: o-quinodimethane def: "A quinodimethane that has formula C8H8." [] synonym: "1,2-quinodimethane" RELATED [ChEBI:] synonym: "5,6-bis(methylene)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "5,6-dimethylidenecyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8" RELATED FORMULA [ChEBI:] synonym: "C=c1ccccc1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XURVRZSODRHRNK-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "o-Xylylene" RELATED [ChemIDplus:] xref: Beilstein:2036283 "Beilstein Registry Number" xref: ChemIDplus:32796-95-5 "CAS Registry Number" xref: NIST Chemistry WebBook:32796-95-5 "CAS Registry Number" is_a: CHEBI:52405 ! quinodimethane [Term] id: CHEBI:52412 name: azaxylylene def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups by =NH or =NR." [] synonym: "azaxylylenes" RELATED [ChEBI:] is_a: CHEBI:24783 ! imine [Term] id: CHEBI:52413 name: o-azaxylylene def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups, which are situated ortho to each other, by =NH or =NR." [] synonym: "aza-o-xylylene" RELATED [ChEBI:] synonym: "aza-o-xylylenes" RELATED [ChEBI:] synonym: "aza-ortho-xylylene" RELATED [ChEBI:] synonym: "aza-ortho-xylylenes" RELATED [ChEBI:] synonym: "o-azaxylylenes" RELATED [ChEBI:] is_a: CHEBI:52412 ! azaxylylene [Term] id: CHEBI:52414 name: p-azaxylylene def: "An imine formed formally from a quinodimethane by replacement of one or more atoms of the methylene groups, which are situated para to each other, by =NH or =NR." [] synonym: "aza-p-xylylene" RELATED [ChEBI:] synonym: "aza-p-xylylenes" RELATED [ChEBI:] synonym: "aza-para-xylylene" RELATED [ChEBI:] synonym: "aza-para-xylylenes" RELATED [ChEBI:] synonym: "p-azaxylylenes" RELATED [ChEBI:] is_a: CHEBI:52412 ! azaxylylene [Term] id: CHEBI:52415 name: 6-methylenecyclohexa-2,4-dienimine def: "An o-azaxylylene that has formula C7H7N." [] synonym: "6-methylene-2,4-cyclohexadien-1-imine" RELATED [ChEBI:] synonym: "6-methylenecyclohexa-2,4-dienylideneamine" RELATED [ChEBI:] synonym: "6-methylidenecyclohexa-2,4-dien-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "aza-ortho-xylylene" RELATED [ChEBI:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC=CC1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7N/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JTRAPHDTVNJQPR-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:64372-87-8 "CAS Registry Number" is_a: CHEBI:52413 ! o-azaxylylene [Term] id: CHEBI:52416 name: 4-methylenecyclohexa-2,5-dienimine def: "A p-azaxylylene that has formula C7H7N." [] synonym: "4-methylene-2,5-cyclohexadien-1-imine" RELATED [ChEBI:] synonym: "4-methylenecyclohexa-2,5-dienylideneamine" RELATED [ChEBI:] synonym: "4-methylidenecyclohexa-2,5-dien-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "C=C1C=CC(=N)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7N/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UTRDMNMBFXKKFY-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:10528929 "Beilstein Registry Number" is_a: CHEBI:52414 ! p-azaxylylene [Term] id: CHEBI:52417 name: D-glucosone def: "A ketoaldohexose that has formula C6H10O6." [] synonym: "2-Ketoglucose" RELATED [ChemIDplus:] synonym: "[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "D-arabino-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCNMIDLYWOTSGK-HSUXUTPPBI" RELATED InChIKey [ChEBI:] xref: Beilstein:1725425 "Beilstein Registry Number" xref: ChemIDplus:1854-25-7 "CAS Registry Number" xref: ChemIDplus:26345-59-5 "CAS Registry Number" is_a: CHEBI:33921 ! ketoaldohexose [Term] id: CHEBI:52421 name: 3-oxohexacosanoic acid def: "A 3-oxo monocarboxylic acid that has formula C26H50O3." [] synonym: "3-oxocerotic acid" RELATED [ChEBI:] synonym: "3-oxohexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H50O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h2-24H2,1H3,(H,28,29)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJQXMTFEXFYZCU-LBOYIXSDCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:31009 ! cerotic acid [Term] id: CHEBI:52422 name: 3-hydroxyhexacosanoic acid def: "A 3-hydroxy monocarboxylic acid that has formula C26H52O3." [] synonym: "3-hydroxycerotic acid" RELATED [ChEBI:] synonym: "3-hydroxyhexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H52O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEVRYJMBCDYSHN-LBOYIXSDCO" RELATED InChIKey [ChEBI:] xref: Beilstein:3971502 "Beilstein Registry Number" is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:31009 ! cerotic acid [Term] id: CHEBI:52423 name: (S)-3-hydroxyhexacosanoic acid def: "A 3-hydroxyhexacosanoic acid that has formula C26H52O3." [] synonym: "(3S)-3-hydroxyhexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H52O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/t25-/m0/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEVRYJMBCDYSHN-IQCIWLIXDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:52422 ! 3-hydroxyhexacosanoic acid [Term] id: CHEBI:52424 name: glycoside hydrolase inhibitor def: "A compound that inhibits glycosidases, enzymes which catalyze the hydrolysis of the glycosidic linkage to generate two smaller sugars." [] synonym: "glycosidase inhibitor" RELATED [ChEBI:] synonym: "glycosidase inhibitors" RELATED [ChEBI:] synonym: "glycoside hydrolase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:52425 name: neuraminidase inhibitor def: "An antiviral drug targeted at influenza viruses. Its mode of action consists of blocking the function of the viral neuraminidase protein, thus preventing the virus from budding from the host cell." [] synonym: "Neuraminidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:36044 ! antiviral drug is_a: CHEBI:52424 ! glycoside hydrolase inhibitor [Term] id: CHEBI:52426 name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate alt_id: CHEBI:12192 alt_id: CHEBI:52420 def: "A 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position." [] synonym: "(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxidohexahydro-1,3,2-benzodioxaphosphol-4-yl 2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "6-(2-amino-2-deoxy-beta-D-glucopyranosyl)-1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:] synonym: "C12H22NO12P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZULNQPCZALKHMF-GHXJOLLSDP" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12" RELATED SMILES [ChEBI:] xref: CiteXplore:7521581 "PubMed citation" xref: CiteXplore:7679286 "PubMed citation" xref: SUBMITTER:140391-24-8 "CAS Registry Number" xref: SUBMITTER:C16070 "KEGG COMPOUND" is_a: CHEBI:25444 ! myo-inositol cyclic phosphate is_a: CHEBI:35373 ! D-glucosaminide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:52427 name: phenethicillin def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C17H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "Feneticilina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1/f/h18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=NONJJLVGHLVQQM-CRWREQTNDX" RELATED InChIKey [ChEBI:] synonym: "Pheneticillin" RELATED [ChemIDplus:] synonym: "Pheneticilline" RELATED INN [ChemIDplus:] synonym: "Pheneticillinum" RELATED INN [ChemIDplus:] xref: Beilstein:1091754 "Beilstein Registry Number" xref: ChemIDplus:147-55-7 "CAS Registry Number" xref: CiteXplore:1701026 "PubMed citation" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52428 ! phenethicillin(1-) [Term] id: CHEBI:52428 name: phenethicillin(1-) def: "A penicillinate anion that has formula C17H19N2O5S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H19N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1/fC17H19N2O5S/h18H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NONJJLVGHLVQQM-KUCUTUHXDE" RELATED InChIKey [ChEBI:] synonym: "pheneticillin(1-)" RELATED [ChEBI:] xref: Beilstein:5405596 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:52427 ! phenethicillin [Term] id: CHEBI:52429 name: propicillin def: "A penicillin that has formula C18H22N2O5S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C18H22N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1/f/h19,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOCWPKXKMNXINF-ULVWZQOSDA" RELATED InChIKey [ChEBI:] synonym: "propicilina" RELATED INN [ChemIDplus:] synonym: "propicillin" RELATED INN [ChemIDplus:] synonym: "propicilline" RELATED [ChemIDplus:] synonym: "propicillinum" RELATED INN [ChEBI:] xref: Beilstein:1092883 "Beilstein Registry Number" xref: ChemIDplus:551-27-9 "CAS Registry Number" xref: Patent:GB877120 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52435 ! propicillin(1-) [Term] id: CHEBI:52430 name: N-malonylanthranilic acid def: "A dicarboxylic acid monoamide that has formula C10H9NO5." [] synonym: "2-[(carboxyacetyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDSSCYCDBASEJQ-NLRSHAIYCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2852839 "Beilstein Registry Number" is_a: CHEBI:35735 ! dicarboxylic acid monoamide relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:16872 ! N-malonylanthranilate [Term] id: CHEBI:52431 name: naphthalene 1,2-oxide def: "An arene epoxide that has formula C10H8O." [] synonym: "1,2-Epoxy-1,2-dihydro-naphthalene" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-1,2-dihydronaphthalene" RELATED [ChemIDplus:] synonym: "1a,7b-dihydronaphtho[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQIJIALOJPIKGX-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "naphthalene 1,2-epoxide" RELATED [ChEBI:] synonym: "Naphthalene-1,2-oxide" RELATED [ChemIDplus:] synonym: "O1C2C=Cc3ccccc3C12" RELATED SMILES [ChEBI:] xref: Beilstein:1342398 "Beilstein Registry Number" xref: ChemIDplus:17180-88-0 "CAS Registry Number" is_a: CHEBI:37410 ! arene epoxide relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:52432 name: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA def: "A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA that has formula C48H78N7O20P3S." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H78N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDPWQVOSKJUES-MYDOPJIKDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:27505 ! 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA relationship: has_role CHEBI:48887 ! bile acid metabolite [Term] id: CHEBI:52433 name: piperacillin(1-) def: "A penicillinate anion that has formula C23H26N5O7S." [] synonym: "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C23H26N5O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-1/t13-,14-,15+,20-/m1/s1/fC23H26N5O7S/h24-25H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IVBHGBMCVLDMKU-OEJAUTBYDU" RELATED InChIKey [ChEBI:] xref: Beilstein:5369991 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:8232 ! piperacillin [Term] id: CHEBI:52434 name: temocillin disodium def: "An organic sodium salt that has formula C16H16N2Na2O7S2." [] synonym: "[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N2Na2O7S2" RELATED FORMULA [ChEBI:] synonym: "disodium 6beta-[carboxylato(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1/fC16H16N2O7S2.2Na/h17H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=MRGCZDWBFFUEES-QUGPNBDFDH" RELATED InChIKey [ChEBI:] synonym: "Temocillin disodium salt" RELATED [ChemIDplus:] synonym: "temocillin sodium" RELATED [ChEBI:] xref: ChemIDplus:61545-06-0 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52438 ! temocillin(2-) [Term] id: CHEBI:52435 name: propicillin(1-) def: "A penicillinate anion that has formula C18H21N2O5S." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C18H21N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11?,12-,13+,16-/m1/s1/fC18H21N2O5S/h19H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOCWPKXKMNXINF-VTGUTGJLDA" RELATED InChIKey [ChEBI:] xref: Beilstein:5405732 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:52429 ! propicillin [Term] id: CHEBI:52436 name: sulbenicillin(2-) def: "A penicillinate anion that has formula C16H16N2O7S2." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N2O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-2/t9-,10?,11+,14-/m1/s1/fC16H16N2O7S2/h17H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JETQIUPBHQNHNZ-KGQUYXNRDU" RELATED InChIKey [ChEBI:] xref: Beilstein:5396701 "Beilstein Registry Number" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:9322 ! sulbenicillin [Term] id: CHEBI:52438 name: temocillin(2-) def: "A dicarboxylate that has formula C16H16N2O7S2." [] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N2O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t8?,9-,14+,16-/m0/s1/fC16H16N2O7S2/h17H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BVCKFLJARNKCSS-KECIKLOUDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:51817 ! temocillin [Term] id: CHEBI:52439 name: cefmetazole(1-) def: "A cephalosporin carboxylic acid anion that has formula C15H16N7O5S3." [] synonym: "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H16N7O5S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1/fC15H16N7O5S3/h17H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SNBUBQHDYVFSQF-ZGQWNHLODE" RELATED InChIKey [ChEBI:] xref: Beilstein:5406422 "Beilstein Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:3489 ! cefmetazole [Term] id: CHEBI:52440 name: cephalosporin carboxylic acid anion synonym: "cephalosporin carboxylate" RELATED [ChEBI:] synonym: "cephalosporin carboxylates" RELATED [ChEBI:] synonym: "cephalosporin carboxylic acid anions" RELATED [ChEBI:] synonym: "cephalosporincarboxylate" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:52441 name: cefonicid(2-) def: "A cephalosporin carboxylic acid anion that has formula C18H16N6O8S3." [] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C18H16N6O8S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/t11-,13-,16-/m1/s1/fC18H16N6O8S3/h19H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DYAIAHUQIPBDIP-BPXHVTIUDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:8372103 "Beilstein Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:3491 ! cefonicid [Term] id: CHEBI:52442 name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside def: "A 2-deoxy-alpha-D-glucoside that has formula C14H25NO11." [] synonym: "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "GlcNAc-(alpha1,1)-1D-Ins" RELATED [SUBMITTER:] synonym: "GlcNac-Ins" RELATED [SUBMITTER:] synonym: "InChI=1/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRKTUVZZZRUSQR-KBVPBADHDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:37449 ! 2-deoxy-alpha-D-glucoside relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:52443 name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate def: "A myo-inositol monophosphate that has formula C14H26NO14P." [] synonym: "(1R,2S,3S,4R,5R,6S)-3-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(2-acetamido-2-deoxy-alpha-glucopyranosyl)-D-myo-inositol 3-phosphate" RELATED [SUBMITTER:] synonym: "C14H26NO14P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1/f/h15,24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=CHTTVMDQGBOCME-ROZJBNFRDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:25446 ! myo-inositol monophosphate is_a: CHEBI:37449 ! 2-deoxy-alpha-D-glucoside relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:52444 name: tetrathiafulvalene def: "A fulvalene that has formula C6H4S4." [] synonym: "1,4,5,8-Tetrathiafulvalene" RELATED [NIST Chemistry WebBook:] synonym: "2-(1,3-dithiol-2-ylidene)-1,3-dithiole" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4S4" RELATED FORMULA [ChEBI:] synonym: "Delta(2),(2')-Bi-1,3-dithiole" RELATED [NIST Chemistry WebBook:] synonym: "delta-2,2'-Bi-1,3-dithiole" RELATED [ChEBI:] synonym: "delta-2:2'-Bis(1,3-dithiazole)" RELATED [ChemIDplus:] synonym: "InChI=1/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FHCPAXDKURNIOZ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "S1C=CSC1=C1SC=CS1" RELATED SMILES [ChEBI:] synonym: "TTF" RELATED [SUBMITTER:] xref: Beilstein:1282106 "Beilstein Registry Number" xref: ChemIDplus:31366-25-3 "CAS Registry Number" xref: NIST Chemistry WebBook:31366-25-3 "CAS Registry Number" is_a: CHEBI:38106 ! organosulfur heterocyclic compound is_a: CHEBI:51995 ! fulvalenes [Term] id: CHEBI:52445 name: tetracyanoquinodimethane def: "An alicyclic compound that has formula C12H4N4." [] synonym: "2,2'-cyclohexa-2,5-diene-1,4-diylidenedipropanedinitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Cyclohexadiene-1,4-diylidene-alpha,alpha'-dimalononitrile" RELATED [NIST Chemistry WebBook:] synonym: "2,5-Cyclohexadiene-1,4-diylidenedimalononitrile" RELATED [ChemIDplus:] synonym: "2,5-Cyclohexadiene-delta(sup1alpha:4alpha)dimalononitrile" RELATED [ChemIDplus:] synonym: "2,5-Cyclohexadiene-delta1,alpha:4,alpha'-dimalononitrile" RELATED [NIST Chemistry WebBook:] synonym: "7,7',8,8'-Tetracyanoquinodimethane" RELATED [NIST Chemistry WebBook:] synonym: "7,7,8,8-Tetracyano-1,4-quinodimethan" RELATED [ChemIDplus:] synonym: "7,7,8,8-Tetracyano-p-quinodimethane" RELATED [ChemIDplus:] synonym: "7,7,8,8-Tetracyanoquinodimethane" RELATED [ChemIDplus:] synonym: "C12H4N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCVSPMFGIFTHU-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N#CC(C#N)=c1ccc(cc1)=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "TCNQ" RELATED [SUBMITTER:] synonym: "Tetracyano-p-quinodimethane" RELATED [ChemIDplus:] xref: Beilstein:611604 "Beilstein Registry Number" xref: ChemIDplus:1518-16-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1518-16-7 "CAS Registry Number" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:52446 name: 5-methyl-DL-tryptophan synonym: "(+-)-5-methyltryptophan" RELATED [ChEBI:] synonym: "5-methyltryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "5-MT" RELATED [SUBMITTER:] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "dl-5-methyltryptophan" RELATED [ChemIDplus:] xref: Beilstein:20225 "Beilstein Registry Number" xref: ChemIDplus:951-55-3 "CAS Registry Number" is_a: CHEBI:52524 ! 5-methyltryptophan relationship: has_part CHEBI:52525 ! 5-methyl-D-tryptophan relationship: has_part CHEBI:52527 ! 5-methyl-L-tryptophan [Term] id: CHEBI:52447 name: tetrahydrodictyopterin def: "A 5,6,7,8-tetrahydrobiopterin that has formula C9H15N5O3." [] synonym: "2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1" RELATED SMILES [ChEBI:] synonym: "D-threo-tetrahydrobiopterin" RELATED [SUBMITTER:] synonym: "DH4" RELATED [SUBMITTER:] synonym: "InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6+/m1/s1/f/h11,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKQXYHWGSIFBK-IYQWNEQXDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:15372 ! 5,6,7,8-tetrahydrobiopterin relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:52448 name: amino monocarboxylic acid synonym: "amino monocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:52449 name: 5-oxo-ETE alt_id: CHEBI:120616 alt_id: CHEBI:34460 alt_id: CHEBI:52287 def: "5-oxo-ETE is a potent stimulator of chemotaxis for eosinophils and neutrophils that mediate its action via a putative G protein coupled receptor (GPCR). The receptor is highly expressed on eosinophils and neutrophils, suggesting a key role in the inflammatory response." [] synonym: "(6E,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,8Z,11Z,14Z)-5-oxononadeca-6,8,11,14-tetraenoic acid" RELATED [IUPAC:] synonym: "5-Oxoeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5-OxoETE" RELATED [KEGG COMPOUND:] synonym: "5-Oxoicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=MEASLHGILYBXFO-FCLLLGKWDY" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C14732 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060011 "LIPID MAPS instance" is_a: CHEBI:25754 ! oxo carboxylic acid relationship: has_functional_parent CHEBI:36040 ! icosa-6,8,11,14-tetraenoic acid relationship: has_role CHEBI:50846 ! immunomodulator relationship: is_tautomer_of CHEBI:28209 ! 5(S)-HETE [Term] id: CHEBI:52450 name: 2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine alt_id: CHEBI:26164 alt_id: CHEBI:52390 def: "PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis" [] synonym: "1-O-octadecyl 2-O-acetyl sn-glycero-3-phosphorylcholine" RELATED [ChemIDplus:] synonym: "1-O-Octadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:] synonym: "1-O-Octadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:] synonym: "1-O-Octadecyl-platelet-activating factor" RELATED [ChemIDplus:] synonym: "1-O-Stearoyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus:] synonym: "acetyl-glyceryl-ether-phosphorylcholine" RELATED [SUBMITTER:] synonym: "AGEPC" RELATED [SUBMITTER:] synonym: "Blood platelet activating factor-aether" RELATED [ChemIDplus:] synonym: "Blood platelet-activating factor" RELATED [ChemIDplus:] synonym: "C18-Paf" RELATED [ChemIDplus:] synonym: "C28H59NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3/p+1/t28-/m1/s1/fC28H59NO7P/h31H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXCIEWBDUAPBJF-PQYSRAHODR" RELATED InChIKey [ChEBI:] synonym: "PAF" RELATED [SUBMITTER:] synonym: "PAF-acether" RELATED [SUBMITTER:] synonym: "platelet activating factor" RELATED [ChEBI:] xref: Beilstein:5364572 "Beilstein Registry Number" xref: ChemIDplus:74389-69-8 "CAS Registry Number" xref: DrugBank:DB02261 "DrugBank" is_a: CHEBI:36707 ! 1-alkyl-2-acetyl-sn-glycero-3-phosphocholine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50141 ! bronchoconstrictor agent relationship: has_role CHEBI:50248 ! hematologic agent [Term] id: CHEBI:52451 name: boron-11 def: "The stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(11)5B" RELATED [IUPAC:] synonym: "(11)B" RELATED [IUPAC:] synonym: "[11B]" RELATED SMILES [ChEBI:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "boron-11" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/B/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOXJGFHDIHLPTG-IGMARMGPEF" RELATED InChIKey [ChEBI:] is_a: CHEBI:27560 ! boron atom [Term] id: CHEBI:52452 name: tellurium-125 atom def: "The stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(125)52Te" RELATED [IUPAC:] synonym: "(125)Te" RELATED [IUPAC:] synonym: "[125Te]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Te/i1-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PORWMNRCUJJQNO-OIOBTWANEN" RELATED InChIKey [ChEBI:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "tellurium-125" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium-125" RELATED [ChEBI:] is_a: CHEBI:30452 ! tellurium atom [Term] id: CHEBI:52453 name: xenon-129 atom def: "The stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(129)54Xe" RELATED [IUPAC:] synonym: "(129)Xe" RELATED [IUPAC:] synonym: "[129Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Xe/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHNFHKCVQCLJFQ-YPZZEJLDES" RELATED InChIKey [ChEBI:] synonym: "Xe" RELATED FORMULA [ChEBI:] synonym: "xenon-129" RELATED [ChEBI:] synonym: "xenon-129" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:49956 ! xenon(0) is_a: CHEBI:49957 ! xenon atom [Term] id: CHEBI:52454 name: gold-197 def: "The stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(197)79Au" RELATED [IUPAC:] synonym: "(197)Au" RELATED [IUPAC:] synonym: "[197Au]" RELATED SMILES [ChEBI:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "gold-197" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Au/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=PCHJSUWPFVWCPO-IGMARMGPEM" RELATED InChIKey [ChEBI:] is_a: CHEBI:30050 ! gold(0) [Term] id: CHEBI:52455 name: lead-207 def: "A lead(0) that has formula Pb." [] synonym: "(207)82Pb" RELATED [IUPAC:] synonym: "(207)Pb" RELATED [IUPAC:] synonym: "[207Pb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=WABPQHHGFIMREM-IGMARMGPER" RELATED InChIKey [ChEBI:] synonym: "lead-207" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb" RELATED FORMULA [ChEBI:] is_a: CHEBI:27889 ! lead(0) [Term] id: CHEBI:52456 name: vanadium-51 def: "The stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2." [] synonym: "(51)23V" RELATED [IUPAC:] synonym: "(51)V" RELATED [IUPAC:] synonym: "[51V]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=LEONUFNNVUYDNQ-IGMARMGPEP" RELATED InChIKey [ChEBI:] synonym: "V" RELATED FORMULA [ChEBI:] is_a: CHEBI:35170 ! vanadium(0) [Term] id: CHEBI:52457 name: selenium-77 atom def: "The stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(77)34Se" RELATED [IUPAC:] synonym: "(77)Se" RELATED [IUPAC:] synonym: "[77Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se/i1-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BUGBHKTXTAQXES-YPZZEJLDEK" RELATED InChIKey [ChEBI:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "selenium-77" RELATED [ChEBI:] synonym: "selenium-77" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27568 ! selenium atom [Term] id: CHEBI:52458 name: lithium-7 atom def: "The stable isotope of lithium with relative atomic mass 7.016004, 92.5 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(7)3Li" RELATED [IUPAC:] synonym: "(7)Li" RELATED [IUPAC:] synonym: "[7Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=WHXSMMKQMYFTQS-IGMARMGPEL" RELATED InChIKey [ChEBI:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "lithium-7" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium-7" RELATED [ChEBI:] is_a: CHEBI:30145 ! lithium atom [Term] id: CHEBI:52459 name: rubidium-87 atom def: "The stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(87)37Rb" RELATED [IUPAC:] synonym: "(87)Rb" RELATED [IUPAC:] synonym: "[87Rb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rb/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IGLNJRXAVVLDKE-NJFSPNSNEC" RELATED InChIKey [ChEBI:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "rubidium-87" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium-87" RELATED [ChEBI:] is_a: CHEBI:33322 ! rubidium atom [Term] id: CHEBI:52460 name: niobium-93 atom def: "The stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2." [] synonym: "(93)41Nb" RELATED [IUPAC:] synonym: "(93)Nb" RELATED [IUPAC:] synonym: "[93Nb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Nb/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=GUCVJGMIXFAOAE-IGMARMGPER" RELATED InChIKey [ChEBI:] synonym: "Nb" RELATED FORMULA [ChEBI:] synonym: "niobium-93" EXACT IUPAC_NAME [IUPAC:] synonym: "niobium-93" RELATED [ChEBI:] is_a: CHEBI:33344 ! niobium atom [Term] id: CHEBI:52461 name: elisabethatriene alt_id: CHEBI:589089 def: "A diterpene that has formula C20H32." [] synonym: "(1R,4S,4aR)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-7-methylidene-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTMNMDQQDKQKIE-INDMIFKZBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:8710669 "Beilstein Registry Number" is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:52462 name: tungsten-183 def: "The stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(183)74W" RELATED [IUPAC:] synonym: "(183)W" RELATED [IUPAC:] synonym: "[183W]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFKWXMTUELFFGS-BJUDXGSMEP" RELATED InChIKey [ChEBI:] synonym: "tungsten-183" EXACT IUPAC_NAME [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] is_a: CHEBI:27998 ! tungsten atom [Term] id: CHEBI:52463 name: fusicocca-2,10(14)-diene def: "A diterpene that has formula C20H32." [] synonym: "[H][C@@]12CCC(C)=C1C[C@@]1(C)CCC(C(C)C)=C1CC[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PZSFDLBSQBBRAM-GZRFBZBPBM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35190 ! diterpene [Term] id: CHEBI:52464 name: jasmonate ester alt_id: CHEBI:24935 alt_id: CHEBI:50757 synonym: "jasmonate ester" EXACT [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:18292 ! jasmonic acid [Term] id: CHEBI:52465 name: organochalcogenate def: "A compound of the general formula M-ER where E is a chalcogen and R is an organyl group." [] synonym: "chalcogenate" RELATED [ChEBI:] synonym: "organo-chalcogenate" RELATED [ChEBI:] synonym: "organochalcogenates" RELATED [ChEBI:] is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:52466 name: organoselenate def: "A compound of the general formula M-SeR where R is an organyl group." [] synonym: "organo-selenates" RELATED [ChEBI:] synonym: "organoselenates" RELATED [ChEBI:] synonym: "selenates" RELATED [ChEBI:] is_a: CHEBI:25712 ! organoselenium compound is_a: CHEBI:52465 ! organochalcogenate [Term] id: CHEBI:52467 name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](TePh) def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenyltelluryl group." [] synonym: "(benzenetellurolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52NTeU" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789([Te]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N.2C10H15.C6H6Te.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1/fC12H17N.2C10H15.C6H5Te.U/h;;;7h;/q;;;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=RPDSIHOQFFKKDR-VXNTWWJUCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:37587 ! uranium coordination entity is_a: CHEBI:52468 ! organotellurate [Term] id: CHEBI:52468 name: organotellurate def: "A compound of the general formula M-TeR where R is an organyl group" [] synonym: "organo-tellurates" RELATED [ChEBI:] synonym: "organotellurates" RELATED [ChEBI:] synonym: "tellurates" RELATED [ChEBI:] is_a: CHEBI:52465 ! organochalcogenate [Term] id: CHEBI:52469 name: precorrin-1 def: "The first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework." [] synonym: "3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H46N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1/f/h46,48,50,52,54,56,58,60H" RELATED InChI [ChEBI:] synonym: "InChIKey=CJLVUWULFKHGFB-PMFCVSGQDX" RELATED InChIKey [ChEBI:] synonym: "Precorrin 1" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C15527 "KEGG COMPOUND" is_a: CHEBI:26228 ! precorrin [Term] id: CHEBI:52470 name: organothiolate def: "A compound of the general formula M-SR where R is an organyl group." [] synonym: "organo-thiolates" RELATED [ChEBI:] synonym: "organothiolates" RELATED [ChEBI:] synonym: "thiolates" RELATED [ChEBI:] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:52465 ! organochalcogenate [Term] id: CHEBI:52472 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine def: "A glucosamine oligosaccharide that has formula C25H42N2O19." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-D-GlcNAc" RELATED [JCBN:] synonym: "C25H42N2O19" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1/f/h26-27,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVXWGQLSDZJHFY-NLFGCUNGDM" RELATED InChIKey [ChEBI:] xref: Beilstein:4899421 "Beilstein Registry Number" xref: SUBMITTER:G00253 "KEGG GLYCAN" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:52473 name: triflate ester def: "A compound of the general formula CF3SO3R where R is an organyl group." [] synonym: "C2H3F3O3S" RELATED FORMULA [ChEBI:] synonym: "COS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Trifluoromethanesulfonate ester" RELATED [ChEBI:] synonym: "Trifluoromethanesulphonate ester" RELATED [ChEBI:] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:48511 ! triflic acid [Term] id: CHEBI:52474 name: sulfonate ester def: "A compound of the general formula HSO2OR where R is an organyl group." [] synonym: "[H]S(=O)(=O)O[*]" RELATED SMILES [ChEBI:] synonym: "HSO3R" RELATED FORMULA [ChEBI:] synonym: "sulfonate esters" RELATED [ChEBI:] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:29214 ! sulfonic acid [Term] id: CHEBI:52475 name: methyl sulfonate is_a: CHEBI:52474 ! sulfonate ester [Term] id: CHEBI:52476 name: sodium phenolate def: "A phenolate that has formula C6H5NaO." [] synonym: "[Na+].[O-]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C6H5NaO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1/fC6H5O.Na/h7h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NESLWCLHZZISNB-NYXUQPKFCH" RELATED InChIKey [ChEBI:] synonym: "Sodium carbolate" RELATED [ChemIDplus:] synonym: "Sodium phenate" RELATED [ChemIDplus:] synonym: "sodium phenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium phenoxide" RELATED [ChemIDplus:] xref: Beilstein:3597300 "Beilstein Registry Number" xref: ChemIDplus:139-02-6 "CAS Registry Number" xref: KEGG DRUG:139-02-6 "CAS Registry Number" xref: KEGG DRUG:D05455 "KEGG DRUG" is_a: CHEBI:50526 ! phenolate relationship: has_role CHEBI:48219 ! disinfectant [Term] id: CHEBI:52477 name: thioacetate ester def: "A compound of general formula CH3C(=O)SR where R is an organyl group." [] synonym: "C2H3OSR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "thioacetate esters" RELATED [ChEBI:] is_a: CHEBI:51277 ! thioester [Term] id: CHEBI:52478 name: phenyl acetimidate def: "An oxime O-ether that has formula C8H9NO." [] synonym: "acetimidic acid phenyl ether" RELATED [ChEBI:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "CC(=N)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GQAOAEZHNFTLFF-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "phenyl ethanimidoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3234652 "Beilstein Registry Number" is_a: CHEBI:36816 ! oxime O-ether [Term] id: CHEBI:52479 name: imidate def: "A compound with the general formula R'-N=C(OR)R'' where R is organyl and R' and R'' can be organyl or H." [] synonym: "[*]O\\C([*])=N\\[*]" RELATED SMILES [ChEBI:] synonym: "imidates" RELATED [ChEBI:] synonym: "imino ether" RELATED [ChEBI:] is_a: CHEBI:25698 ! ether [Term] id: CHEBI:52480 name: sulfonylimidate def: "A compound of the general formula R'-N=C(OR)SO2R''." [] synonym: "[*]O\\C(S([*])(=O)=O)=N/[*]" RELATED SMILES [ChEBI:] synonym: "sulfonylimidates" RELATED [ChEBI:] is_a: CHEBI:52479 ! imidate [Term] id: CHEBI:52481 name: phenyl methylsulfonylmethanimidate def: "A sulfonylimidate that has formula C8H9NO3S." [] synonym: "1-(methylsulfonyl)-1-phenoxymethanimine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)C(=N)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3S/c1-13(10,11)8(9)12-7-5-3-2-4-6-7/h2-6,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZRZVZUZXLYKU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] is_a: CHEBI:52480 ! sulfonylimidate [Term] id: CHEBI:52482 name: levopimaradienol def: "An abietane diterpenoid that has formula C20H32O." [] synonym: "[(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthren-1-yl]methanol" RELATED [IUPAC:] synonym: "[H][C@]12CC=C(C=C1CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-8(14),12-dien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CYOURYOZWLIJFB-LWYYNNOABN" RELATED InChIKey [ChEBI:] synonym: "levopimaradien-18-ol" RELATED [ChEBI:] synonym: "levopimarol" RELATED [ChEBI:] xref: Beilstein:8344100 "Beilstein Registry Number" is_a: CHEBI:36762 ! abietane diterpenoid is_a: CHEBI:38032 ! carbotricyclic compound [Term] id: CHEBI:52483 name: levopimaradienal def: "An abietane diterpenoid that has formula C20H30O." [] synonym: "(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene-1-carbaldehyde" RELATED [IUPAC:] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC=C(C=C3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-8(14),12-dien-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QAOPEXQKBQUUSQ-LWYYNNOABM" RELATED InChIKey [ChEBI:] synonym: "levopimaradien-18-al" RELATED [ChEBI:] synonym: "levopimaral" RELATED [ChEBI:] xref: Beilstein:8339068 "Beilstein Registry Number" is_a: CHEBI:36762 ! abietane diterpenoid is_a: CHEBI:38032 ! carbotricyclic compound [Term] id: CHEBI:52484 name: isopimara-7,15-dienol def: "A carbotricyclic compound that has formula C20H32O." [] synonym: "(13S)-pimara-7,15-dien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "18-Hydroxy-isopimaradien" RELATED [ChEBI:] synonym: "7,15-Isopimaradien-18-ol" RELATED [ChEBI:] synonym: "[(1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol" RELATED [IUPAC:] synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C" RELATED SMILES [ChEBI:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUEINKIQNGZKPL-VYJAJWGXBQ" RELATED InChIKey [ChEBI:] synonym: "Isopimara-7,15-dien-19-ol" RELATED [ChEBI:] synonym: "isopimarinol" RELATED [ChEBI:] xref: Beilstein:2132408 "Beilstein Registry Number" xref: ChemIDplus:83692-05-1 "CAS Registry Number" is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_parent_hydride CHEBI:52280 ! isopimara-7,15-diene [Term] id: CHEBI:52485 name: isopimara-7,15-dienal def: "A carbotricyclic compound that has formula C20H30O." [] synonym: "(13S)-pimara-7,15-dien-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bS,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde" RELATED [ChEBI:] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C" RELATED SMILES [ChEBI:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NLLZQKHFTCHPED-VYJAJWGXBW" RELATED InChIKey [ChEBI:] synonym: "isopimaral" RELATED [ChEBI:] synonym: "isopimarinal" RELATED [ChEBI:] xref: Beilstein:2143815 "Beilstein Registry Number" is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_parent_hydride CHEBI:52280 ! isopimara-7,15-diene [Term] id: CHEBI:52486 name: dehydroabietadienol alt_id: CHEBI:111097 def: "An abietane diterpenoid that has formula C20H30O." [] synonym: "[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanol" RELATED [IUPAC:] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CO)C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-8,11,13-trien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "Dehydroabeityl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Dehydroabietinol" RELATED [NIST Chemistry WebBook:] synonym: "Dehydroabietol" RELATED [ChemIDplus:] synonym: "InChI=1/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WSKGRAGZAQRSED-SLFFLAALBV" RELATED InChIKey [ChEBI:] xref: Beilstein:2563914 "Beilstein Registry Number" xref: ChemIDplus:3772-55-2 "CAS Registry Number" xref: NIST Chemistry WebBook:3772-55-2 "CAS Registry Number" is_a: CHEBI:36762 ! abietane diterpenoid is_a: CHEBI:38032 ! carbotricyclic compound [Term] id: CHEBI:52487 name: dehydroabietadienal def: "An abietane diterpenoid that has formula C20H28O." [] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-8,11,13-trien-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "Dehydroabietal" RELATED [NIST Chemistry WebBook:] synonym: "Dehydroabietic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Dehydroabietinal" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLCHPWRGSDZKL-SLFFLAALBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2218584 "Beilstein Registry Number" xref: NIST Chemistry WebBook:13601-88-2 "CAS Registry Number" is_a: CHEBI:36762 ! abietane diterpenoid is_a: CHEBI:38032 ! carbotricyclic compound [Term] id: CHEBI:52488 name: cobalt-precorrin-5A def: "A cobalt corrinoid that has formula C45H53CoN4O16." [] synonym: "C45H53CoN4O16" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N]5C(C[C@@]6(C)C(CC(O)=O)=C(CCC(O)=O)C7=[N]6[Co+]55N3C12C1=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(C7)=[N]51)=C(CCC(O)=O)[C@]4(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cobalt-precorrin 5A" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h17,21,24H,6-16,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,24-,41-,42+,43+,44+,45?;/m1./s1/fC45H53N4O16.Co/h50,52,54,56,58,60,62H;/q-1;m/b28-17-;" RELATED InChI [ChEBI:] synonym: "InChIKey=LGZSCRRTJRHXMO-ISYZINQDDG" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16242 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:52489 name: cobalt-precorrin-5B def: "A cobalt corrinoid that has formula C43H50CoN4O16." [] synonym: "3,3',3'',3'''-{[(2S,3S,7S,11S,17R,18R)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-1,19-didehydrocorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H50CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3N4C(=CC5=[N]6C(C[C@]7(C)N8C(=CC1=[N]2[Co]468)C(CCC(O)=O)=C7CC(O)=O)=C(CCC(O)=O)[C@]5(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "Cobalt-precorrin 5B" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1/fC43H50N4O16.Co/h48,50,52,54,56,58,60,62H;/q-2;m/b25-15-,26-16-,39-38-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XHLLHKIBBMZXKO-SUOQNXSGDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16243 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:52490 name: cobalt-precorrin-7 def: "A cobalt corrinoid that has formula C45H57CoN4O16." [] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,5,7,11,17-hexamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N]1[Co+]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H57CoN4O16" RELATED FORMULA [ChEBI:] synonym: "Cobalt-precorrin 7" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C45H58N4O16.Co/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28;/h24,26,40H,7-20H2,1-6H3,(H9,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65);/q;+2/p-1/t24-,26+,40-,41-,42+,43+,44+,45+;/m1./s1/fC45H57N4O16.Co/h50,52,54,56,58,60,62,64H;/q-1;m/b38-21-;" RELATED InChI [ChEBI:] synonym: "InChIKey=IUJGELCDRDQVQO-RMVZMNMDDR" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C16244 "KEGG COMPOUND" is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:52491 name: cobalt-sirohydrochlorin def: "A metalloporphyrin that has formula C42H44CoN4O16." [] synonym: "C42H44CoN4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4C(=Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N]8=C(C=C1N2[Co]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1/fC42H44N4O16.Co/h47,49,51,53,55,57,59,61H;/q-2;m/b25-13-,29-14-,31-15-,32-16-;" RELATED InChI [ChEBI:] synonym: "InChIKey=XZMXJYDTAININL-MGTROOBPDB" RELATED InChIKey [ChEBI:] synonym: "{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25216 ! metalloporphyrin relationship: has_functional_parent CHEBI:18023 ! sirohydrochlorin [Term] id: CHEBI:52494 name: purinyl group def: "An organic heterocyclyl group consisting of a purine with a free valence at one of the ring atoms." [] synonym: "purinyl groups" RELATED [ChEBI:] is_a: CHEBI:33453 ! organic heterocyclyl group [Term] id: CHEBI:52495 name: pyrimidinyl group def: "An organic heterocyclyl group consisting of a pyrimidine with a free valence at one of the ring atoms." [] synonym: "pyrimidinyl groups" RELATED [ChEBI:] is_a: CHEBI:33453 ! organic heterocyclyl group [Term] id: CHEBI:52496 name: phenylcarbamic acid def: "An amino acid that has formula C7H7NO2." [] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Carbanilic acid" RELATED [ChemIDplus:] synonym: "Carbanilsaeure" RELATED [ChemIDplus:] synonym: "InChI=1/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWXJULSLLONQHY-BGGKNDAXCV" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylcarbamidsaeure" RELATED [ChemIDplus:] xref: Beilstein:2802524 "Beilstein Registry Number" xref: ChemIDplus:501-82-6 "CAS Registry Number" is_a: CHEBI:33709 ! amino acid relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:52497 name: maneb synonym: "(C4H6MnN2S4)n" RELATED FORMULA [ChEBI:] synonym: "[[2-[(dithiocarboxy)amino]ethyl]carbamodithioato(2-)-kappaS,kappaS']manganese" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3747585 "Beilstein Registry Number" xref: ChemIDplus:12427-38-2 "CAS Registry Number" xref: KEGG COMPOUND:12427-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C15231 "KEGG COMPOUND" is_a: CHEBI:33839 ! macromolecule is_a: CHEBI:35117 ! manganese coordination entity relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:52498 name: zineb synonym: "(C4H4N2S4Zn)n" RELATED FORMULA [ChEBI:] xref: Beilstein:4165797 "Beilstein Registry Number" xref: ChemIDplus:12122-67-7 "CAS Registry Number" xref: KEGG COMPOUND:12122-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C15232 "KEGG COMPOUND" is_a: CHEBI:33839 ! macromolecule is_a: CHEBI:36566 ! zinc coordination entity relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:52499 name: cob(II)yrinic acid def: "A cobyrinic acid that has formula C45H59CoN4O14." [] synonym: "3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "C45H59CoN4O14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H59N4O14.Co/h50,52,54,56,58,60,62H;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRAQEEAQQLYOBK-TXUJKVHLDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:23389 ! cobalt-corrinoid heptacarboxylic acid is_a: CHEBI:52500 ! cobyrinic acid relationship: has_functional_parent CHEBI:17926 ! hydrogenobyrinic acid [Term] id: CHEBI:52500 name: cobyrinic acid is_a: CHEBI:17926 ! hydrogenobyrinic acid is_a: CHEBI:23389 ! cobalt-corrinoid heptacarboxylic acid [Term] id: CHEBI:52501 name: 2-hydroxycarbonyl compound alt_id: CHEBI:1149 alt_id: CHEBI:13593 synonym: "2-Hydroxycarbonyl compound" EXACT [KEGG COMPOUND:] synonym: "2-hydroxycarbonyl compounds" RELATED [ChEBI:] synonym: "alpha-hydroxycarbonyl compound" RELATED [ChEBI:] synonym: "C2H3O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03667 "KEGG COMPOUND" is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:52502 name: halopyranone def: "A pyranone substituted with one or more halogen atoms." [] synonym: "halopyranones" RELATED [ChEBI:] synonym: "halopyrones" RELATED [ChEBI:] is_a: CHEBI:37963 ! pyranone [Term] id: CHEBI:52503 name: bromopyranone def: "A pyranone substituted with one or more bromine atoms." [] synonym: "bromopyranones" RELATED [ChEBI:] synonym: "bromopyrones" RELATED [ChEBI:] is_a: CHEBI:52502 ! halopyranone [Term] id: CHEBI:52504 name: (5S)-5-methyl-L-arginine def: "A 5-methyl-L-arginine that has formula C7H16N4O2." [] synonym: "(2S,5S)-2-amino-5-carbamimidamidohexanoic acid" RELATED [IUPAC:] synonym: "(5S)-5-carbamimidamido-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5-/m0/s1/f/h9,11-12H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AATIXZODJZMQQA-YPLUTSIQDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:11366626 "Beilstein Registry Number" is_a: CHEBI:20604 ! 5-methyl-L-arginine [Term] id: CHEBI:52505 name: (5R)-5-methyl-L-arginine def: "A 5-methyl-L-arginine that has formula C7H16N4O2." [] synonym: "(2S,5R)-2-amino-5-carbamimidamidohexanoic acid" RELATED [IUPAC:] synonym: "(5R)-5-carbamimidamido-L-norleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CC[C@H](N)C(O)=O)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5+/m1/s1/f/h9,11-12H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AATIXZODJZMQQA-LVFICWAFDK" RELATED InChIKey [ChEBI:] xref: Beilstein:11366630 "Beilstein Registry Number" is_a: CHEBI:20604 ! 5-methyl-L-arginine [Term] id: CHEBI:52506 name: 3-bromopyran-4-one def: "A bromopyranone that has formula C5H3BrO2." [] synonym: "3-bromo-4-pyranone" RELATED [ChEBI:] synonym: "3-bromo-4-pyrone" RELATED [ChEBI:] synonym: "3-bromo-4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Brc1coccc1=O" RELATED SMILES [ChEBI:] synonym: "C5H3BrO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H3BrO2/c6-4-3-8-2-1-5(4)7/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSGMJJHNISTZLG-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: Beilstein:109163 "Beilstein Registry Number" is_a: CHEBI:52503 ! bromopyranone [Term] id: CHEBI:52507 name: haloindole def: "A compound based on an indole skeleton, containing one or more halogen atoms" [] synonym: "haloindoles" RELATED [ChEBI:] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:52508 name: chloroindole def: "A compound based on an indole skeleton, containing one or more chlorine atoms" [] synonym: "chloroindoles" RELATED [ChEBI:] is_a: CHEBI:52507 ! haloindole [Term] id: CHEBI:52509 name: N-chloroindole is_a: CHEBI:52508 ! chloroindole [Term] id: CHEBI:52510 name: 1-chloroindole def: "A N-chloroindole that has formula C8H6ClN." [] synonym: "1-chloro-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6ClN" RELATED FORMULA [ChEBI:] synonym: "Cln1ccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6ClN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZOPRMWFYVGPAI-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "N-chloro-1H-indole" RELATED [ChEBI:] synonym: "N-chloroindole" RELATED [ChEBI:] xref: Beilstein:1281737 "Beilstein Registry Number" is_a: CHEBI:52509 ! N-chloroindole [Term] id: CHEBI:52511 name: olivomycin A def: "An olivomycin that has formula C58H84O26." [] synonym: "(1S)-1-C-[(2S,3S)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-4-O-2-(methylpropanoyl)-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C58H84O26" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C58H84O26/c1-22(2)57(69)84-56-28(8)77-43(21-58(56,10)70)81-37-18-41(73-24(4)48(37)65)80-36-19-42(74-25(5)47(36)64)83-55-33(54(72-12)51(68)46(63)23(3)59)15-31-13-30-14-32(16-34(61)44(30)49(66)45(31)50(55)67)79-40-20-38(53(27(7)76-40)78-29(9)60)82-39-17-35(62)52(71-11)26(6)75-39/h13-14,16,22-28,33,35-43,46-48,52-56,59,61-66,70H,15,17-21H2,1-12H3/t23-,24-,25-,26-,27-,28+,33+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46+,47-,48-,52+,53+,54+,55+,56+,58+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCOLTXUAPMAMPP-AJVJTBPOBO" RELATED InChIKey [ChEBI:] synonym: "Olivomycin I" RELATED [ChemIDplus:] xref: Beilstein:6266057 "Beilstein Registry Number" xref: ChemIDplus:6988-58-5 "CAS Registry Number" is_a: CHEBI:52515 ! olivomycin relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:52512 name: olivin def: "A decaketide that has formula C20H22O9." [] synonym: "(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C20H22O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H22O9/c1-7(21)15(24)19(28)20(29-2)11-5-9-3-8-4-10(22)6-12(23)13(8)17(26)14(9)18(27)16(11)25/h3-4,6-7,11,15-16,20-26H,5H2,1-2H3/t7-,11-,15+,16+,20+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIHTXGRVQBTVRE-KFYAXVMHBA" RELATED InChIKey [ChEBI:] xref: Beilstein:2067481 "Beilstein Registry Number" xref: ChemIDplus:6680-06-4 "CAS Registry Number" is_a: CHEBI:48128 ! decaketide [Term] id: CHEBI:52513 name: aureolic acid def: "Glycoside compounds that have a 1-keto-8,9-dihydroxyanthracene skeleton, a functionalized alkyl chain at the 3- position, a disaccharide and a trisaccharide unit." [] synonym: "aureolic acids" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside is_a: CHEBI:48128 ! decaketide [Term] id: CHEBI:52514 name: bromoindole is_a: CHEBI:52507 ! haloindole [Term] id: CHEBI:52515 name: olivomycin def: "A class of several closely related glycosidic antibiotics obtained from Actinomyces (or Streptomyces) olivoreticuli." [] synonym: "olivomycins" RELATED [ChEBI:] is_a: CHEBI:52513 ! aureolic acid [Term] id: CHEBI:52516 name: N-bromoindole def: "A compound based on an indole skeleton with a bromine atom bonded to the nitrogen atom of the indole." [] synonym: "N-bromoindoles" RELATED [ChEBI:] is_a: CHEBI:52514 ! bromoindole [Term] id: CHEBI:52517 name: 1-bromoindole def: "A N-bromoindole that has formula C8H6BrN." [] synonym: "1-bromo-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "Brn1ccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C8H6BrN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6BrN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXQJQZOSVMJABL-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "N-bromo-1H-indole" RELATED [ChEBI:] synonym: "N-bromoindole" RELATED [ChEBI:] xref: Beilstein:6499275 "Beilstein Registry Number" is_a: CHEBI:52516 ! N-bromoindole [Term] id: CHEBI:52518 name: nanofibre def: "A fibre with a diameter of approximately 100 nm." [] synonym: "nano-fiber" RELATED [ChEBI:] synonym: "nano-fibre" RELATED [ChEBI:] synonym: "nanofiber" RELATED [ChEBI:] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:52519 name: nitrogen-doped titanium dioxide nanotube def: "A titanium dioxide nanotube in which a small percentage of oxygen atoms have been replaced by nitrogen atoms." [] synonym: "N-doped TiO2 nanotube" RELATED [ChEBI:] synonym: "N-doped titania nanotube" RELATED [ChEBI:] synonym: "N-doped titanium dioxide nanotube" RELATED [ChEBI:] synonym: "nitrogen-doped TiO2 nanotube" RELATED [ChEBI:] synonym: "nitrogen-doped titania nanotube" RELATED [ChEBI:] synonym: "TiO2-xNx nanotube" RELATED [ChEBI:] is_a: CHEBI:50796 ! nanotube [Term] id: CHEBI:52520 name: zinc oxide nanorod def: "A nanorod composed of zinc oxide." [] synonym: "ZnO nanorod" RELATED [ChEBI:] is_a: CHEBI:36560 ! zinc oxide is_a: CHEBI:50805 ! nanorod [Term] id: CHEBI:52521 name: antimony-doped zinc oxide nanorod def: "A zinc oxide nanorod containing a small percentage of antimony atoms." [] synonym: "antimony-doped ZnO nanorod" RELATED [ChEBI:] synonym: "Sb-doped zinc oxide nanorod" RELATED [ChEBI:] synonym: "Sb-doped ZnO nanorod" RELATED [ChEBI:] is_a: CHEBI:50805 ! nanorod [Term] id: CHEBI:52522 name: bimetallic nanoparticle def: "A nanoparticle consiting of a metal core covered with a thin coating of a different metal." [] is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:52523 name: palladium-gold nanoparticle def: "A gold nanoparticle covered with a thin coat of palladium atoms." [] synonym: "bimetallic PdAu nanoparticle" RELATED [ChEBI:] synonym: "Pd core/Au shell bimetallic nanoparticle" RELATED [ChEBI:] synonym: "Pd-Au bimetallic nanoparticle" RELATED [ChEBI:] synonym: "Pd-Au nanoparticle" RELATED [ChEBI:] synonym: "Pd-on-Au nanoparticle" RELATED [ChEBI:] synonym: "Pd/Au nanoparticle" RELATED [ChEBI:] synonym: "Pd/Au NP" RELATED [ChEBI:] synonym: "PdAu bimetallic nanoparticle" RELATED [ChEBI:] synonym: "PdAu nanoparticle" RELATED [ChEBI:] is_a: CHEBI:52522 ! bimetallic nanoparticle [Term] id: CHEBI:52524 name: 5-methyltryptophan def: "A tryptophan derivative that has formula C12H14N2O2." [] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2[nH]cc(CC(N)C(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNCSWANZMJLPM-YAQRNVERCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:52525 name: 5-methyl-D-tryptophan def: "A 5-methyltryptophan that has formula C12H14N2O2." [] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2[nH]cc(C[C@@H](N)C(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNCSWANZMJLPM-AVDRGBJVDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:52524 ! 5-methyltryptophan relationship: is_enantiomer_of CHEBI:52527 ! 5-methyl-L-tryptophan [Term] id: CHEBI:52526 name: silicon nanoparticle is_a: CHEBI:37763 ! elemental silicon is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:52527 name: 5-methyl-L-tryptophan def: "A 5-methyltryptophan that has formula C12H14N2O2." [] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUNCSWANZMJLPM-GEPYNMGZDU" RELATED InChIKey [ChEBI:] xref: Beilstein:5953857 "Beilstein Registry Number" is_a: CHEBI:52524 ! 5-methyltryptophan relationship: is_enantiomer_of CHEBI:52525 ! 5-methyl-D-tryptophan [Term] id: CHEBI:52528 name: magnesium oxide nanocrystal def: "A nanocrystal composed of magnesium oxide." [] is_a: CHEBI:31794 ! magnesium oxide is_a: CHEBI:52529 ! nanocrystal [Term] id: CHEBI:52529 name: nanocrystal def: "Crystalline aggregates of atoms (100-10,000 atoms) with a diameter of approximately 10 nm." [] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:52530 name: nanoribbon def: "A ribbon with nanometre width." [] synonym: "nano-ribbon" RELATED [ChEBI:] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:52531 name: nanosheet def: "A sheet with nanometre thickness." [] synonym: "nano-sheet" RELATED [ChEBI:] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:52532 name: meso-meso-diporphyrin def: "A compound consisting of a porphyrin ring bonded via one of its methine groups to a methylene group on a second porphyrin ring." [] synonym: "meso-meso biporphyrin" RELATED [ChEBI:] synonym: "meso-meso biporphyrins" RELATED [ChEBI:] synonym: "meso-meso-diporphyrins" RELATED [ChEBI:] synonym: "meso-meso-linked porphyrin" RELATED [ChEBI:] synonym: "meso-meso-linked porphyrins" RELATED [ChEBI:] is_a: CHEBI:52212 ! diporphyrin [Term] id: CHEBI:52533 name: 5,10,15-trisubstituted porphyrin def: "A porphyrin compound substituted at three of the four methine groups of the porphyrin ring." [] synonym: "5,10,15-trisubstituted porphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52534 name: 5,15-disubstituted porphyrin def: "A porphyrin compound substituted on opposing methine groups of the porphyrin ring." [] synonym: "5,15-disubstituted porphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52535 name: dihydroporphyrin def: "A porphyrin compound containing a porphyrin ring with one double bond fewer than in porphyrin itself." [] synonym: "dihydroporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52536 name: formylporphyrin def: "A porphyrin compound substituted with one or more formyl groups." [] synonym: "formylporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52537 name: beta-formylporphyrin def: "A porphyrin compound substituted with one or more formyl groups bonded to a pyrrole group of the porphyrin ring." [] synonym: "beta-formylporphyrins" RELATED [ChEBI:] is_a: CHEBI:52187 ! beta-substituted porphyrin is_a: CHEBI:52536 ! formylporphyrin [Term] id: CHEBI:52538 name: isoporphyrin def: "A compound which is a tautomer of porphyrin containing a saturated meso carbon atom." [] synonym: "isoporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52539 name: phenylporphyrin def: "A porphyrin compound substituted with one or more phenyl groups." [] synonym: "phenylporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52540 name: triporphyrin def: "A compound containing three porphyrin rings." [] synonym: "triporphyrins" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52541 name: chloroporphyrin def: "A substituted porphyrin compound containing one or more chlorine atoms." [] synonym: "chloroporphyrins" RELATED [ChEBI:] is_a: CHEBI:52178 ! haloporphyrin [Term] id: CHEBI:52542 name: 5-chloroporphyrin def: "A chloroporphyrin that has formula C20H13ClN4." [] synonym: "5-chloroporphine" RELATED [ChEBI:] synonym: "5-chloroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H13ClN4" RELATED FORMULA [ChEBI:] synonym: "Clc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H13ClN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=WFJQUYQMFBCTOM-DRCNEUIKBC" RELATED InChIKey [ChEBI:] is_a: CHEBI:52188 ! meso-substituted porphyrin is_a: CHEBI:52541 ! chloroporphyrin [Term] id: CHEBI:52543 name: 2,2'-biporphyrin def: "A beta-beta-diporphyrin that has formula C40H26N8." [] synonym: "2,12'-biporphine" RELATED [ChEBI:] synonym: "2,12'-biporphyrin" RELATED [ChEBI:] synonym: "2,2'-biporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc2cc3cc(-c4cc5cc6ccc(cc7ccc(cc8ccc(cc4[nH]5)n8)[nH]7)n6)c(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "C40H26N8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H26N8/c1-3-25-15-29-9-11-33(45-29)21-39-37(19-35(47-39)17-31-7-5-27(43-31)13-23(1)41-25)38-20-36-18-32-8-6-28(44-32)14-24-2-4-26(42-24)16-30-10-12-34(46-30)22-40(38)48-36/h1-22,41-42,47-48H/b23-13-,24-14-,25-15-,26-16-,27-13-,28-14-,29-15-,30-16-,31-17-,32-18-,33-21-,34-22-,35-17-,36-18-,39-21-,40-22-" RELATED InChI [ChEBI:] synonym: "InChIKey=CKRCDHXXHGBZOW-RQLZAZMRBN" RELATED InChIKey [ChEBI:] is_a: CHEBI:52213 ! beta-beta-diporphyrin [Term] id: CHEBI:52544 name: 2,5'-biporphyrin def: "A diporphyrin that has formula C40H26N8." [] synonym: "2,20'-biporphine" RELATED [ChEBI:] synonym: "2,20'-biporphyrin" RELATED [ChEBI:] synonym: "2,5'-biporphine" RELATED [ChEBI:] synonym: "2,5'-biporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc2cc3ccc([nH]3)c(-c3cc4cc5ccc(cc6ccc(cc7ccc(cc3[nH]4)n7)[nH]6)n5)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "C40H26N8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H26N8/c1-2-26-17-28-9-10-34(45-28)22-39-36(21-35(48-39)20-31-8-7-27(44-31)16-23(1)41-26)40-37-13-11-32(46-37)18-29-5-3-24(42-29)15-25-4-6-30(43-25)19-33-12-14-38(40)47-33/h1-22,41-42,47-48H/b23-16-,24-15-,25-15-,26-17-,27-16-,28-17-,29-18-,30-19-,31-20-,32-18-,33-19-,34-22-,35-20-,39-22-,40-37-,40-38-" RELATED InChI [ChEBI:] synonym: "InChIKey=FVWKJVIYUMMXQX-ITSBINMUBX" RELATED InChIKey [ChEBI:] is_a: CHEBI:52212 ! diporphyrin [Term] id: CHEBI:52545 name: 5,5'-biporphyrin def: "A meso-meso-diporphyrin that has formula C40H26N8." [] synonym: "10,20'-biporphine" RELATED [ChEBI:] synonym: "10,20'-biporphyrin" RELATED [ChEBI:] synonym: "5,5'-biporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc(cc6ccc(cc7ccc3[nH]7)n6)[nH]5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "C40H26N8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H26N8/c1-5-27-19-31-9-13-35(45-31)39(36-14-10-32(46-36)20-28-6-2-24(42-28)17-23(1)41-27)40-37-15-11-33(47-37)21-29-7-3-25(43-29)18-26-4-8-30(44-26)22-34-12-16-38(40)48-34/h1-22,41,43,46,48H/b23-17-,24-17-,25-18-,26-18-,27-19-,28-20-,29-21-,30-22-,31-19-,32-20-,33-21-,34-22-,39-35+,39-36+,40-37+,40-38+" RELATED InChI [ChEBI:] synonym: "InChIKey=WFNAZWVAQCIMFH-NNOJRWIMBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:52532 ! meso-meso-diporphyrin [Term] id: CHEBI:52546 name: 5,10,15-trihydroxyporphyrin def: "A 5,10,15-trisubstituted porphyrin that has formula C20H14N4O3." [] synonym: "5,10,15-trihydroxyporphine" RELATED [ChEBI:] synonym: "C20H14N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H14N4O3/c25-18-12-3-1-10(21-12)9-11-2-4-13(22-11)19(26)15-6-8-17(24-15)20(27)16-7-5-14(18)23-16/h1-9,21,24-27H/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+" RELATED InChI [ChEBI:] synonym: "InChIKey=CJAFHDHFNAMRLY-DZSIWSQBBK" RELATED InChIKey [ChEBI:] synonym: "Oc1c2ccc(n2)c(O)c2ccc([nH]2)c(O)c2ccc(cc3ccc1[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "porphyrin-5,10,15-triol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52533 ! 5,10,15-trisubstituted porphyrin [Term] id: CHEBI:52547 name: 5,15-dihydroxyporphyrin def: "A 5,15-disubstituted porphyrin that has formula C20H14N4O2." [] synonym: "5,15-dihydroxyporphine" RELATED [ChEBI:] synonym: "C20H14N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H14N4O2/c25-19-15-5-1-11(21-15)9-12-2-6-17(22-12)20(26)18-8-4-14(24-18)10-13-3-7-16(19)23-13/h1-10,21,24-26H/b11-9-,12-9-,13-10-,14-10-,19-15+,19-16+,20-17+,20-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=HHNOFPUVHHXYNE-MCPZTIHVBD" RELATED InChIKey [ChEBI:] synonym: "Oc1c2ccc(cc3ccc([nH]3)c(O)c3ccc(cc4ccc1[nH]4)n3)n2" RELATED SMILES [ChEBI:] synonym: "porphyrin-5,15-diol" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52534 ! 5,15-disubstituted porphyrin [Term] id: CHEBI:52548 name: 5-formylporphyrin def: "A formylporphyrin that has formula C21H14N4O." [] synonym: "5-formylporphine" RELATED [ChEBI:] synonym: "C21H14N4O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N4O/c26-12-19-20-7-5-17(24-20)10-15-3-1-13(22-15)9-14-2-4-16(23-14)11-18-6-8-21(19)25-18/h1-12,22,25H/b13-9-,14-9-,15-10-,16-11-,17-10-,18-11-,20-19-,21-19-" RELATED InChI [ChEBI:] synonym: "InChIKey=CSHLPLIUZBOAGV-UPBRHRMTBF" RELATED InChIKey [ChEBI:] synonym: "O=Cc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" RELATED SMILES [ChEBI:] synonym: "porphyrin-5-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6820721 "Beilstein Registry Number" is_a: CHEBI:52188 ! meso-substituted porphyrin is_a: CHEBI:52536 ! formylporphyrin [Term] id: CHEBI:52549 name: sordarin def: "An antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure." [] synonym: "(1S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-beta-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@]3(C=O)[C@]4([H])CC[C@@H](C)[C@@]4([H])C[C@@]1(CO[C@@H]1O[C@H](C)[C@@H](OC)[C@@H](O)[C@@H]1O)[C@]3(C(O)=O)C(=C2)C(C)C" RELATED SMILES [ChEBI:] synonym: "Antibiotic SL-2266" RELATED [ChemIDplus:] synonym: "C27H40O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16-,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=OGGVRVMISBQNMQ-OUNWLDNRDM" RELATED InChIKey [ChEBI:] synonym: "sordarin B" RELATED [SUBMITTER:] xref: ChemIDplus:11076-17-8 "CAS Registry Number" xref: SUBMITTER:11076-17-8 "CAS Registry Number" is_a: CHEBI:24400 ! glycoside is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:48001 ! protein synthesis inhibitor [Term] id: CHEBI:52550 name: theopalauamide def: "A glycopeptide that has formula C76H99BrN16O27." [] synonym: "(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-44-(beta-D-galactopyranosyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaaza-46-azoniatricyclo[21.18.6.1(43,46)]octatetraconta-43(48),45-diene-7-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C(3.1),C(3.7)-[3-(beta-D-galactopyranosyl)-1H-imidazolium-4,1-diyl]-1,12-anhydro[L-alanyl-L-allothreonyl-L-seryl-L-phenylalanyl-(3S,4S,5E,7E)-3-amino-4-hydroxy-6-methyl-8-phenylocta-5,7-dienoyl-L-seryl-D-alanyl-L-asparaginyl-(3R)-3-hydroxy-L-asparaginyl-(betaS)-4-bromo-beta-methyl-L-phenylalanyl-(2R)-2-hydroxy-beta-alanyl-(5S)-5-amino-5-carboxylatopentanoyl]" RELATED [IUPAC:] synonym: "C76H99BrN16O27" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\\C=C(C)\\C=C\\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C76H99BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,34,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-33H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,100,101,102,107,108,109,110,111,112,113,114,115,116,117,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1/f/h80-91H,78-79H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYWWBYFHNAICRK-VQQRJFBVDL" RELATED InChIKey [ChEBI:] xref: Beilstein:7955798 "Beilstein Registry Number" is_a: CHEBI:24396 ! glycopeptide is_a: CHEBI:24613 ! homodetic cyclic peptide relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:52551 name: stichloroside C1 def: "A pentacyclic triterpenoid that has formula C68H110O32." [] synonym: "(23S)-3beta-{[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)]-beta-D-xylopyranosyl]oxy}-18-oxo-18,20-epoxy-9beta-lanost-7-en-23-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C68H110O32" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C68H110O32/c1-27(2)20-30(90-29(4)72)21-67(9)39-15-18-66(8)32-12-13-38-64(5,6)40(16-17-65(38,7)31(32)14-19-68(39,66)63(84)100-67)95-62-56(44(77)37(26-88-62)94-59-50(83)55(43(76)36(24-71)91-59)98-61-49(82)54(86-11)42(75)35(23-70)93-61)99-58-46(79)45(78)51(28(3)89-58)96-57-47(80)52(33(73)25-87-57)97-60-48(81)53(85-10)41(74)34(22-69)92-60/h12,27-28,30-31,33-62,69-71,73-83H,13-26H2,1-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,65-,66+,67+,68-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHVCWYKNFLTBKL-KEHXOTTABW" RELATED InChIKey [ChEBI:] xref: Beilstein:5326945 "Beilstein Registry Number" is_a: CHEBI:24400 ! glycoside is_a: CHEBI:25872 ! pentacyclic triterpenoid relationship: has_parent_hydride CHEBI:20265 ! lanostane relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:52552 name: cyclohexyl group def: "A cycloalkyl group that contains exactly six carbon atoms." [] synonym: "C6H11" RELATED FORMULA [ChEBI:] synonym: "cyclohexyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33441 ! cycloalkyl group [Term] id: CHEBI:52553 name: tolyl group def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom." [] synonym: "methylphenyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33338 ! aryl group [Term] id: CHEBI:52554 name: o-tolyl group def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 2-position." [] synonym: "2-methylphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-tolyl group" RELATED [ChEBI:] synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "ortho-tolyl group" RELATED [SUBMITTER:] is_a: CHEBI:52553 ! tolyl group [Term] id: CHEBI:52555 name: m-tolyl group def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 3-position." [] synonym: "3-methylphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-tolyl group" RELATED [ChEBI:] synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "meta-tolyl group" RELATED [SUBMITTER:] is_a: CHEBI:52553 ! tolyl group [Term] id: CHEBI:52556 name: p-tolyl group def: "A group derived from toluene by removal of a hydrogen atom from the ring carbon atom at the 4-position." [] synonym: "4-methylphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-tolyl group" RELATED [ChEBI:] synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "para-tolyl group" RELATED [SUBMITTER:] is_a: CHEBI:52553 ! tolyl group [Term] id: CHEBI:52557 name: tetracyclic diterpenoid def: "A terpenoid having a C20 tetracyclic skeleton." [] synonym: "tetracyclic diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid [Term] id: CHEBI:52558 name: 2-formylporphyrin def: "A beta-formylporphyrin that has formula C21H14N4O." [] synonym: "2-formylporphine" RELATED [ChEBI:] synonym: "C21H14N4O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N4O/c26-12-13-7-20-10-18-4-3-16(23-18)8-14-1-2-15(22-14)9-17-5-6-19(24-17)11-21(13)25-20/h1-12,22,25H/b14-8-,15-9-,16-8-,17-9-,18-10-,19-11-,20-10-,21-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=ANAVQYSJOUMZRI-YLHWRNOOBH" RELATED InChIKey [ChEBI:] synonym: "O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "porphyrin-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52537 ! beta-formylporphyrin [Term] id: CHEBI:52560 name: phlorin def: "An isoporphyrin that has formula C20H16N4." [] synonym: "5,22-dihydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C1c2ccc(\\C=C3\\C=CC(C=c4ccc(=Cc5ccc1[nH]5)[nH]4)=N\\3)[nH]2" RELATED SMILES [ChEBI:] synonym: "C20H16N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-11,21,23-24H,12H2/b13-9-,14-10-,17-11-" RELATED InChI [ChEBI:] synonym: "InChIKey=IQDRAVRWQIIASA-VZPOTTSCBT" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26660-92-4 "CAS Registry Number" is_a: CHEBI:52538 ! isoporphyrin [Term] id: CHEBI:52562 name: chondroitin sulfate E synonym: "C16H27NO17S2" RELATED FORMULA [ChEBI:] xref: Beilstein:9384452 "Beilstein Registry Number" is_a: CHEBI:37397 ! chondroitin sulfate relationship: has_functional_parent CHEBI:16137 ! chondroitin D-glucuronate [Term] id: CHEBI:52563 name: 5,5':15',5''-terporphyrin def: "A triporphyrin that has formula C60H38N12." [] synonym: "20,10',20',10''-triporphyrin" RELATED [ChEBI:] synonym: "5,5':15',5''-terporphine" RELATED [ChEBI:] synonym: "5,5':15',5''-terporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc([nH]5)c(-c5c6ccc(cc7ccc(cc8ccc(cc9ccc5[nH]9)n8)[nH]7)n6)c5ccc(cc6ccc3[nH]6)n5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "C60H38N12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C60H38N12/c1-5-37-27-41-9-17-49(65-41)57(50-18-10-42(66-50)28-38-6-2-34(62-38)25-33(1)61-37)59-53-21-13-45(69-53)31-47-15-23-55(71-47)60(56-24-16-48(72-56)32-46-14-22-54(59)70-46)58-51-19-11-43(67-51)29-39-7-3-35(63-39)26-36-4-8-40(64-36)30-44-12-20-52(58)68-44/h1-32,61,63,66,68-69,72H/b33-25-,34-25-,35-26-,36-26-,37-27-,38-28-,39-29-,40-30-,41-27-,42-28-,43-29-,44-30-,45-31-,46-32-,47-31-,48-32-,57-49+,57-50+,58-51+,58-52+,59-53+,59-54+,60-55+,60-56+" RELATED InChI [ChEBI:] synonym: "InChIKey=KFVJBQGBBZTRQL-FFRXQIMTBN" RELATED InChIKey [ChEBI:] is_a: CHEBI:52540 ! triporphyrin [Term] id: CHEBI:52564 name: 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole def: "A monoalkyl phosphate that has formula C7H10NO6PS." [] synonym: "4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10NO6PS" RELATED FORMULA [ChEBI:] synonym: "CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/f/h9,11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQMCQNOVNFNPFJ-HWVAXDMACQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:17857 ! 4-methyl-5-(2-phosphonooxyethyl)thiazole [Term] id: CHEBI:52565 name: acylglycerophosphoserine synonym: "acylglycerophosphoserines" RELATED [ChEBI:] is_a: CHEBI:35766 ! glycerophosphoserine [Term] id: CHEBI:52567 name: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate def: "An sn-glycerol-3-phosphate compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position." [] synonym: "OP(O)(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O" RELATED SMILES [ChEBI:] synonym: "plasmanate" RELATED [ChEBI:] is_a: CHEBI:14336 ! glycerol 1-phosphate is_a: CHEBI:17754 ! glycerol is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:52568 name: alk-1-enyl-2-lyso-glycerophosphate def: "A glycerol-1-phosphate compound having an alk-1-enyl substituent at the 3-position." [] synonym: "alk-1-enyl-2-lyso-glycerophosphates" RELATED [ChEBI:] synonym: "C3H6O6P" RELATED FORMULA [ChEBI:] synonym: "OC(CO\\C([*])=C(\\[*])[*])COP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:14336 ! glycerol 1-phosphate is_a: CHEBI:37739 ! glycerophospholipid relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52569 name: 1-(alk-1-enyl)glycerol def: "A glycerol compound having an alk-1-enyl substituent in the 1-position" [] synonym: "1-(alk-1-enyl)-glycerol" RELATED [ChEBI:] synonym: "1-(alk-1-enyl)-glycerols" RELATED [ChEBI:] synonym: "1-(alk-1-enyl)glycerols" RELATED [ChEBI:] synonym: "C5H7O3R3" RELATED FORMULA [ChEBI:] synonym: "OCC(O)CO\\C([*])=C(\\[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:24353 ! glycerol ether relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52570 name: isoglobotriaosyl ceramide def: "An N-acylceramide compound having an isoglobotriaosyl substituent at its primary hydroxy group" [] synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "isoglobotriaosyl ceramides" RELATED [ChEBI:] synonym: "isoglobotriasyl ceramide" RELATED [ChEBI:] synonym: "isoglobotriasyl ceramides" RELATED [ChEBI:] is_a: CHEBI:36508 ! glycotriaosylceramide [Term] id: CHEBI:52571 name: N-arachidonoylphosphatidylethanolamine def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with 2-N-arachidonoylaminoethanol." [] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "N-arachidonoylphosphatidylethanolamines" RELATED [ChEBI:] is_a: CHEBI:36314 ! glycerophosphoethanolamine relationship: has_functional_parent CHEBI:15843 ! arachidonic acid [Term] id: CHEBI:52572 name: acylglucosaminylphosphatidylinositol def: "An inositol compound having acylglucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "acylglucosaminylphosphatidylinositols" RELATED [ChEBI:] is_a: CHEBI:24275 ! glucosaminylphosphatidylinositol [Term] id: CHEBI:52574 name: N-all-trans-retinylidenephosphatidylethanolamine def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with 2-N-all-trans-retinylideneaminoethanol." [] synonym: "C25H39NO6P" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C=N/CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "N-all-trans-retinylidenephosphatidylethanolamines" RELATED [ChEBI:] is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:52575 name: alkylglycerol def: "A glycerol compound having at least one alkyl substituent on oxygen." [] synonym: "alkylglycerols" RELATED [ChEBI:] synonym: "O-alkylglycerol" RELATED [ChEBI:] synonym: "O-alkylglycerols" RELATED [ChEBI:] is_a: CHEBI:24353 ! glycerol ether [Term] id: CHEBI:52576 name: alkyldiacylglycerol def: "A glycerol compound having one alkyl substituent and two acyl substituents on its hydroxy groups." [] synonym: "alkyldiacylglycerols" RELATED [ChEBI:] is_a: CHEBI:35741 ! glycerolipid relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52577 name: alk-1-enylacylglycerol def: "A glycerol compound having alk-1-enyl and acyl substituents on its hydroxy groups." [] synonym: "alk-1-enylacylglycerols" RELATED [ChEBI:] is_a: CHEBI:35741 ! glycerolipid relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52578 name: alkylacylglycerophosphoethanolamine def: "A glycerophosphate compound having alkyl and acyl substituents on the glycerol hydroxy groups and its phosphorus acid component esterified with 2-aminoethanol" [] synonym: "alkylacylglycerophosphoethanolamines" RELATED [ChEBI:] synonym: "O-alkyl-O-acylglycerophosphoethanolamine" RELATED [ChEBI:] synonym: "O-alkyl-O-acylglycerophosphoethanolamines" RELATED [ChEBI:] is_a: CHEBI:36314 ! glycerophosphoethanolamine relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52581 name: bacteriochlorins def: "Tetrahydroporphyrins in which the saturated carbon atoms are located at nonfused carbon atoms of two diagonally opposite pyrrole rings." [] synonym: "bacteriochlorin" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52582 name: isobacteriochlorins def: "Tetrahydroporphyrins in which the saturated carbon atoms are located at nonfused carbon atoms of two adjacent pyrrole rings." [] synonym: "isobacteriochlorin" RELATED [ChEBI:] is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:52583 name: isobacteriochlorin def: "A member of the isobacteriochlorins that has formula C20H18N4." [] synonym: "2,3,7,8-tetrahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "C20H18N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2/b15-9-,16-10-,19-11-,20-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=FWBFDXIBOYYUPH-DBLYXWCIBO" RELATED InChIKey [ChEBI:] synonym: "isobacteriochlorin" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1164153 "Beilstein Registry Number" xref: Beilstein:320115 "Beilstein Registry Number" is_a: CHEBI:35794 ! tetrapyrrole fundamental parent is_a: CHEBI:52582 ! isobacteriochlorins [Term] id: CHEBI:52584 name: 6-O-\{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl}-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H64N2O34P2R2" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24275 ! glucosaminylphosphatidylinositol [Term] id: CHEBI:52585 name: 6-O-[alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-[alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H38NO22PR2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52572 ! acylglucosaminylphosphatidylinositol [Term] id: CHEBI:52587 name: 6-O-\{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl}-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-{alpha-D-mannopyranosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H54N2O29P2R2" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52572 ! acylglucosaminylphosphatidylinositol [Term] id: CHEBI:52588 name: 6-O-\{2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl}-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-2-(2-aminoethylphosphoryl)mannosyl-beta-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-{2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H44N2O24P2R2" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24275 ! glucosaminylphosphatidylinositol [Term] id: CHEBI:52589 name: 1-lyso-2-alkylphosphatidylcholine def: "A glycerophosphate compound having an alkyl substituent at the 2-position of the glycerol moiety and its phosphorus acid component esterified with choline." [] synonym: "1-lyso-2-alkylphosphatidylcholines" RELATED [ChEBI:] synonym: "C8H9NO6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:49183 ! phosphatidylcholine [Term] id: CHEBI:52590 name: dihydro-N-retinylidene-N-retinylphosphatidylethanolamine def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with an N-(2-hydroxyethyl)dihydropyridine bisretinoid" [] synonym: "A2PE-H2" RELATED [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1C=C(C=CN1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "dihydro-phosphatidylpyridinium bisretinoid" RELATED [SUBMITTER:] is_a: CHEBI:26537 ! retinoid is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:52591 name: bile alcohol glucuronide def: "A glucuronic acid compound having a bile alcohol substituent at the anomeric position." [] synonym: "bile alcohol glucosiduronic acid" RELATED [ChEBI:] synonym: "bile alcohol glucuronides" RELATED [ChEBI:] synonym: "O[C@@H]1[C@@H](O)C(O[*])O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26763 ! steroid glucosiduronic acid is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:52592 name: N-retinylidene-N-retinylphosphatidylethanolamine def: "An acyl derivative of phosphatidic acid whose phosphorus acid component is esterified with an N-(2-hydroxyethyl)pyridinium bisretinoid" [] synonym: "A2PE" RELATED [ChEBI:] synonym: "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)cc[n+]1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "phosphatidylpyridinium bisretinoid" RELATED [SUBMITTER:] is_a: CHEBI:26537 ! retinoid is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:52593 name: nanowire def: "A nanometre-sized wire composed of either organic or inorganic substances." [] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:52594 name: isoglobopentaosyl ceramide def: "An N-acylceramide compound having an isoglobopentaosyl substituent at its primary hydroxy group." [] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "isoglobopentaosyl ceramides" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] is_a: CHEBI:23073 ! glycopentaosylceramide [Term] id: CHEBI:52595 name: 1-alkyl-2-acyl-sn-glycerol def: "A glycerol compound having an alkyl substituent at the oxygen at the 1-position and an acyl substituent at the oxygen at the 2-position." [] synonym: "1-alkyl-2-acyl-sn-glycerols" RELATED [ChEBI:] synonym: "1-Alkyl-2-acylglycerol" RELATED [SUBMITTER:] synonym: "1-O-alkyl-2-O-acyl-sn-glycerol" RELATED [ChEBI:] synonym: "2-Acyl-1-alkyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03201 "KEGG COMPOUND" is_a: CHEBI:17408 ! monoglyceride is_a: CHEBI:24353 ! glycerol ether is_a: CHEBI:35741 ! glycerolipid relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52596 name: isoglobotetraosyl ceramide def: "A glycotetraosylceramide compound having an isoglobotetraosyl moiety attached to the primary hydroxy group of the ceramide." [] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "Cytolipin R" RELATED [ChemIDplus:] synonym: "isoglobotetraosyl ceramides" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" RELATED [ChEBI:] xref: ChemIDplus:12244-28-9 "CAS Registry Number" is_a: CHEBI:23075 ! glycotetraosylceramide [Term] id: CHEBI:52597 name: 6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-2-acyl-1-phosphatidyl-1D-myo-inositol synonym: "C42H75N4O39P4R3" RELATED FORMULA [ChEBI:] synonym: "NCCP(O)(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H]4OP(O)(=O)OCC(COC([*])=O)OC([*])=O)[C@@H](OP(O)(=O)CCN)[C@@H](O)[C@@H]3O)[C@@H](OP(O)(=O)CCN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:53060 ! 6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol [Term] id: CHEBI:52598 name: ganglioside GA2 II3-sulfate def: "A ganglioside GA2 compound sulfated at the 3-position of the galactose ring" [] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "ganglioside GA2 II3-sulfates" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36508 ! glycotriaosylceramide [Term] id: CHEBI:52599 name: ganglioside GA2 II3,III3-bis-sulfate def: "A ganglioside GA2 compound sulfated at the 3-positions of both the galactose and galactosamine rings" [] synonym: "C40H72N2O24S2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]3NC(C)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "ganglioside GA2 II3,III3-bis-sulfates" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranosyl-(1->4)-3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36508 ! glycotriaosylceramide [Term] id: CHEBI:52600 name: ganglioside GA2 III3-sulfate def: "A ganglioside GA2 compound sulfated at the 3-position of the galactosamine ring." [] synonym: "C39H69N2O21SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "ganglioside GA2 III3-sulfates" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36508 ! glycotriaosylceramide [Term] id: CHEBI:52601 name: ganglioside GP1calpha synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3C[C@@](O[C@H](CO)[C@@H](O)[C@]4([H])O[C@@](C[C@H](O)[C@H]4NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]4([H])O[C@@](C[C@H](O)[C@H]4NC(C)=O)(O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]5O)[C@@H]4O)C(O)=O)C(O)=O)(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C89H147N6O55R" RELATED FORMULA [ChEBI:] is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:52602 name: ganglioside GQ1c synonym: "(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C100H164N7O63R" RELATED FORMULA [ChEBI:] is_a: CHEBI:36520 ! oligoglycosylceramide [Term] id: CHEBI:52603 name: 1-acyl-sn-glycero-3-phosphoserine alt_id: CHEBI:52559 alt_id: CHEBI:52566 def: "An sn-glycerophosphoserine compound having an acyl substituent at the 1-hydroxy position." [] synonym: "1-acyl-sn-glycero-3-phosphoserines" RELATED [ChEBI:] synonym: "1-octadecanoyl-2-lyso-phosphatidylserine" RELATED [SUBMITTER:] synonym: "C6H10NO9PR" RELATED FORMULA [ChEBI:] synonym: "LPS" RELATED [SUBMITTER:] synonym: "N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "{[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]hydroxyphosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9241376 "Beilstein Registry Number" xref: LIPID MAPS:LMGP03050006 "LIPID MAPS instance" is_a: CHEBI:52565 ! acylglycerophosphoserine relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52604 name: N'-formyl-2-hydroxybenzohydrazide def: "A carbohydrazide that has formula C8H8N2O3." [] synonym: "[H]C(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "C8H8N2O3" RELATED FORMULA [ChEBI:] synonym: "H3fshz" RELATED [SUBMITTER:] synonym: "InChI=1/C8H8N2O3/c11-5-9-10-8(13)6-3-1-2-4-7(6)12/h1-5,12H,(H,9,11)(H,10,13)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=QKOBGJNIHZDKRJ-XMBMESGPCO" RELATED InChIKey [ChEBI:] synonym: "N'-formyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-formylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "N-formylsalicylhydrazine" RELATED [SUBMITTER:] xref: Beilstein:2722094 "Beilstein Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:52605 name: N'-acetyl-2-hydroxybenzohydrazide alt_id: CHEBI:390224 def: "A carbohydrazide that has formula C9H10N2O3." [] synonym: "C9H10N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "H3ashz" RELATED [SUBMITTER:] synonym: "InChI=1/C9H10N2O3/c1-6(12)10-11-9(14)7-4-2-3-5-8(7)13/h2-5,13H,1H3,(H,10,12)(H,11,14)/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=VDACCTGBJAMTDN-PZWAIHAUCM" RELATED InChIKey [ChEBI:] synonym: "N'-acetyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-acetylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "N-acetylsalicylhydrazine" RELATED [SUBMITTER:] xref: Beilstein:2647488 "Beilstein Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:52606 name: N'-(2-hydroxybenzoyl)biphenyl-4-carbohydrazide def: "A carbohydrazide that has formula C20H16N2O3." [] synonym: "C20H16N2O3" RELATED FORMULA [ChEBI:] synonym: "H3pbshz" RELATED [SUBMITTER:] synonym: "InChI=1/C20H16N2O3/c23-18-9-5-4-8-17(18)20(25)22-21-19(24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,23H,(H,21,24)(H,22,25)/f/h21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROQPEZOCEUADDS-XBTAAFKLCX" RELATED InChIKey [ChEBI:] synonym: "N'-(2-hydroxybenzoyl)[1,1'-biphenyl]-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-4-phenylbenzosalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-4-phenylbenzosalicylhydrazide" RELATED [SUBMITTER:] synonym: "N-4-phenylbenzosalicylhydrazine" RELATED [SUBMITTER:] synonym: "Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:8572057 "Beilstein Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:52607 name: N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide def: "A carbohydrazide that has formula C22H20N2O3." [] synonym: "C22H20N2O3" RELATED FORMULA [ChEBI:] synonym: "H3dppshz" RELATED [SUBMITTER:] synonym: "InChI=1/C22H20N2O3/c25-20-14-8-7-13-18(20)22(27)24-23-21(26)15-19(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,19,25H,15H2,(H,23,26)(H,24,27)/f/h23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=YRIHNTLWSRTOIF-DVIAZDKACP" RELATED InChIKey [ChEBI:] synonym: "N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-3,3-diphenylpropionylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-3,3-diphenylpropionylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "N-3,3-diphenylpropionylsalicylhydrazine" RELATED [SUBMITTER:] synonym: "Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:526070 name: (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol alt_id: CHEBI:44507 is_a: CHEBI:48880 ! pyranothiazole [Term] id: CHEBI:52608 name: 2-hydroxy-N'-propionylbenzohydrazide def: "A carbohydrazide that has formula C10H12N2O3." [] synonym: "2-hydroxy-N'-propanoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "H3pshz" RELATED [SUBMITTER:] synonym: "InChI=1/C10H12N2O3/c1-2-9(14)11-12-10(15)7-5-3-4-6-8(7)13/h3-6,13H,2H2,1H3,(H,11,14)(H,12,15)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXTBBELJZACUHY-WYCIUFAECJ" RELATED InChIKey [ChEBI:] synonym: "N-propionylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-propionylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "N-propionylsalicylhydrazine" RELATED [SUBMITTER:] xref: Beilstein:9196446 "Beilstein Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:52609 name: N'-acetyl-2-aminobenzohydrazide def: "A carbohydrazide that has formula C9H11N3O2." [] synonym: "C9H11N3O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NNC(=O)c1ccccc1N" RELATED SMILES [ChEBI:] synonym: "H4aahz" RELATED [SUBMITTER:] synonym: "InChI=1/C9H11N3O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=DASNIOAINRBXFR-WYCIUFAECM" RELATED InChIKey [ChEBI:] synonym: "N'-acetyl-2-aminobenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylaminobenzhydrazidate" RELATED [SUBMITTER:] synonym: "N-acetylaminobenzhydrazide" RELATED [SUBMITTER:] synonym: "N-acetylaminobenzhydrazine" RELATED [SUBMITTER:] xref: Beilstein:2973072 "Beilstein Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:52610 name: 2-(2-hydroxybenzoyl)hydrazinecarboxamide def: "A carbohydrazide that has formula C8H9N3O3." [] synonym: "1-(2-hydroxybenzoyl)semicarbazide" RELATED [IUPAC:] synonym: "2-(2-hydroxybenzoyl)hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9N3O3" RELATED FORMULA [ChEBI:] synonym: "H3amshz" RELATED [SUBMITTER:] synonym: "InChI=1/C8H9N3O3/c9-8(14)11-10-7(13)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,13)(H3,9,11,14)/f/h10-11H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BDFHGBSRSRDAFV-CVVFNPNHCO" RELATED InChIKey [ChEBI:] synonym: "N-acylaminosalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-acylaminosalicylhydrazide" RELATED [SUBMITTER:] synonym: "N-acylaminosalicylhydrazine" RELATED [SUBMITTER:] synonym: "NC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:2696048 "Beilstein Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:28306 ! semicarbazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:52611 name: N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide def: "A carbohydrazide that has formula C16H16N2O5." [] synonym: "2,6-dimethoxybenzoylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "2,6-dimethoxybenzoylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "2,6-dimethoxybenzoylsalicylhydrazine" RELATED [SUBMITTER:] synonym: "C16H16N2O5" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16N2O5/c1-22-12-8-5-9-13(23-2)14(12)16(21)18-17-15(20)10-6-3-4-7-11(10)19/h3-9,19H,1-2H3,(H,17,20)(H,18,21)/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=NHBHUPPOSSJZSN-JLGFQASFCY" RELATED InChIKey [ChEBI:] synonym: "N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:2703116 "Gmelin Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide relationship: has_role CHEBI:52629 ! HIV-1 RNase H inhibitor [Term] id: CHEBI:52612 name: N,N',N''-tris(3-pyridyl)benzene-1,3,5-tricarboxamide def: "A tricarboxylic acid triamide that has formula C24H18N6O3." [] synonym: "C24H18N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H18N6O3/c31-22(28-19-4-1-7-25-13-19)16-10-17(23(32)29-20-5-2-8-26-14-20)12-18(11-16)24(33)30-21-6-3-9-27-15-21/h1-15H,(H,28,31)(H,29,32)(H,30,33)/f/h28-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=LIESXEPMSSBHNG-WRPLANPYCK" RELATED InChIKey [ChEBI:] synonym: "N,N',N''-tris(3-pyridinyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:] synonym: "N,N',N''-tris(pyridin-3-yl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1" RELATED SMILES [ChEBI:] is_a: CHEBI:50666 ! tricarboxylic acid triamide [Term] id: CHEBI:52613 name: N,N',N''-tris(4-pyridylmethyl)benzene-1,3,5-tricarboxamide def: "A tricarboxylic acid triamide that has formula C27H24N6O3." [] synonym: "C27H24N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H24N6O3/c34-25(31-16-19-1-7-28-8-2-19)22-13-23(26(35)32-17-20-3-9-29-10-4-20)15-24(14-22)27(36)33-18-21-5-11-30-12-6-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)/f/h31-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=SICFTTRJRGHNEV-WBGHFXQHCH" RELATED InChIKey [ChEBI:] synonym: "N,N',N''-tris(4-pyridinylmethyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:] synonym: "N,N',N''-tris(pyridin-4-ylmethyl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "O=C(NCc1ccncc1)c1cc(cc(c1)C(=O)NCc1ccncc1)C(=O)NCc1ccncc1" RELATED SMILES [ChEBI:] xref: Beilstein:7556188 "Beilstein Registry Number" xref: Gmelin:2475504 "Gmelin Registry Number" is_a: CHEBI:50666 ! tricarboxylic acid triamide [Term] id: CHEBI:52614 name: N,N',N''-tris(3-pyridylmethyl)benzene-1,3,5-tricarboxamide def: "A tricarboxylic acid triamide that has formula C27H24N6O3." [] synonym: "C27H24N6O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H24N6O3/c34-25(31-16-19-4-1-7-28-13-19)22-10-23(26(35)32-17-20-5-2-8-29-14-20)12-24(11-22)27(36)33-18-21-6-3-9-30-15-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)/f/h31-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBBQMKCZFAAMGS-WBGHFXQHCS" RELATED InChIKey [ChEBI:] synonym: "N,N',N''-tris(3-pyridinylmethyl)-1,3,5-benzenetricarboxamide" RELATED [ChEBI:] synonym: "N,N',N''-tris(pyridin-3-ylmethyl)benzene-1,3,5-tricarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "O=C(NCc1cccnc1)c1cc(cc(c1)C(=O)NCc1cccnc1)C(=O)NCc1cccnc1" RELATED SMILES [ChEBI:] xref: Beilstein:10609642 "Beilstein Registry Number" xref: Gmelin:2635622 "Gmelin Registry Number" is_a: CHEBI:50666 ! tricarboxylic acid triamide [Term] id: CHEBI:52615 name: zymosterol intermediate 1b def: "An aldehyde that has formula C28H44O2." [] synonym: "(20R)-3beta-hydroxy-5alpha-cholesta-8,24-diene-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C=O" RELATED SMILES [ChEBI:] synonym: "C28H44O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLQSSFNCEUGGJF-BZBPNLPVBA" RELATED InChIKey [ChEBI:] is_a: CHEBI:17478 ! aldehyde relationship: has_functional_parent CHEBI:18252 ! zymosterol [Term] id: CHEBI:52616 name: N-tetracosanoylisoglobotriaosyl ceramide def: "The N-tetracosanoyl derivative of isoglobotriaosyl ceramide." [] synonym: "C60H113NO18" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1/f/h61H" RELATED InChI [ChEBI:] synonym: "InChIKey=XSSHLPPXRYMVLX-CRNAPXHRDA" RELATED InChIKey [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5714706 "Beilstein Registry Number" is_a: CHEBI:52570 ! isoglobotriaosyl ceramide [Term] id: CHEBI:52617 name: 7,8-dihydro-8-oxoguanine def: "A cyclic pseudoketone that has formula C5H5N5O2." [] synonym: "2-amino-7,9-dihydro-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Hydroxyguanine" RELATED [ChEBI:] synonym: "8-oxo-G" RELATED [UniProt:] synonym: "C5H5N5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/f/h7,9-10H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CLGFIVUFZRGQRP-ASSJIHEUCV" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: ChemIDplus:5614-64-2 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:52618 name: 2-hydroxy carboxylic acid alt_id: CHEBI:1111 alt_id: CHEBI:13592 synonym: "2-Hydroxy carboxylate" RELATED [KEGG COMPOUND:] synonym: "a 2-hydroxy carboxylic acid" RELATED [ChEBI:] synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02929 "KEGG COMPOUND" is_a: CHEBI:24669 ! hydroxy carboxylic acid relationship: is_conjugate_acid_of CHEBI:58896 ! 2-hydroxy carboxylate [Term] id: CHEBI:52619 name: cadmium-111 def: "The stable isotope of cadmium with relative atomic mass 110.904182, 12.8 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(111)48Cd" RELATED [IUPAC:] synonym: "(111)Cd" RELATED [IUPAC:] synonym: "[111Cd]" RELATED SMILES [ChEBI:] synonym: "cadmium-111" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cd/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDOSMKKIYDKNTQ-BJUDXGSMEC" RELATED InChIKey [ChEBI:] is_a: CHEBI:22977 ! cadmium atom [Term] id: CHEBI:5262 name: galangin alt_id: CHEBI:219522 def: "A trihydroxyflavone that has formula C15H10O5." [] synonym: "3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,7-Trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "3,5,7-triOH-flavone" RELATED [IUPHAR:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Galangin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VCCRNZQBSJXYJD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "norizalpinin" RELATED [IUPHAR:] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:272179 "Beilstein Registry Number" xref: ChemIDplus:548-83-4 "CAS Registry Number" xref: KEGG COMPOUND:548-83-4 "CAS Registry Number" xref: KEGG COMPOUND:C10044 "KEGG COMPOUND" is_a: CHEBI:27116 ! trihydroxyflavone [Term] id: CHEBI:52620 name: cadmium-113 def: "The isotope of cadmium with relative atomic mass 112.904401, 12.2 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(113)48Cd" RELATED [IUPAC:] synonym: "(113)Cd" RELATED [IUPAC:] synonym: "[113Cd]" RELATED SMILES [ChEBI:] synonym: "cadmium-113" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cd/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BDOSMKKIYDKNTQ-OUBTZVSYEK" RELATED InChIKey [ChEBI:] is_a: CHEBI:22977 ! cadmium atom [Term] id: CHEBI:52621 name: lithium-6 atom def: "The stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1." [] synonym: "(6)3Li" RELATED [IUPAC:] synonym: "(6)Li" RELATED [IUPAC:] synonym: "[6Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHXSMMKQMYFTQS-BJUDXGSMEV" RELATED InChIKey [ChEBI:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "lithium-6" RELATED [ChEBI:] synonym: "lithium-6" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:30145 ! lithium atom [Term] id: CHEBI:52622 name: yttrium-89 atom def: "The stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(89)39Y" RELATED [IUPAC:] synonym: "(89)Y" RELATED [IUPAC:] synonym: "[89Y]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Y/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=VWQVUPCCIRVNHF-IGMARMGPEV" RELATED InChIKey [ChEBI:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "yttrium-89" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium-89" RELATED [ChEBI:] is_a: CHEBI:33331 ! yttrium atom [Term] id: CHEBI:52623 name: iron-57 def: "The stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2." [] synonym: "(57)26Fe" RELATED [IUPAC:] synonym: "(57)Fe" RELATED [IUPAC:] synonym: "[57Fe]" RELATED SMILES [ChEBI:] synonym: "Fe" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Fe/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEEYBQQBJWHFJM-OUBTZVSYEW" RELATED InChIKey [ChEBI:] synonym: "iron-57" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:18248 ! iron atom [Term] id: CHEBI:52624 name: antimony-121 atom def: "The stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(121)51Sb" RELATED [IUPAC:] synonym: "(121)Sb" RELATED [IUPAC:] synonym: "[121Sb]" RELATED SMILES [ChEBI:] synonym: "antimony-121" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony-121" RELATED [ChEBI:] synonym: "InChI=1/Sb/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WATWJIUSRGPENY-BJUDXGSMEU" RELATED InChIKey [ChEBI:] synonym: "Sb" RELATED FORMULA [ChEBI:] is_a: CHEBI:30304 ! antimony(0) is_a: CHEBI:30513 ! antimony atom [Term] id: CHEBI:52625 name: inorganic hydroxy compound synonym: "inorganic hydroxides" RELATED [ChEBI:] is_a: CHEBI:24651 ! hydroxides is_a: CHEBI:24835 ! inorganic molecular entity [Term] id: CHEBI:52626 name: antimony-123 atom def: "The stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2." [] synonym: "(123)51Sb" RELATED [IUPAC:] synonym: "(123)Sb" RELATED [IUPAC:] synonym: "[123Sb]" RELATED SMILES [ChEBI:] synonym: "antimony-123" RELATED [ChEBI:] synonym: "antimony-123" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Sb/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WATWJIUSRGPENY-OUBTZVSYEC" RELATED InChIKey [ChEBI:] synonym: "Sb" RELATED FORMULA [ChEBI:] is_a: CHEBI:30304 ! antimony(0) is_a: CHEBI:30513 ! antimony atom [Term] id: CHEBI:52627 name: lanthanum-139 atom def: "The stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2." [] synonym: "(139)57La" RELATED [IUPAC:] synonym: "(139)La" RELATED [IUPAC:] synonym: "[139La]" RELATED SMILES [ChEBI:] synonym: "InChI=1/La/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLIPJUXYLNCLC-IGMARMGPEY" RELATED InChIKey [ChEBI:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "lanthanum-139" RELATED [ChEBI:] synonym: "lanthanum-139" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33336 ! lanthanum atom [Term] id: CHEBI:52628 name: beryllium-9 def: "The stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(9)4Be" RELATED [IUPAC:] synonym: "(9)Be" RELATED [IUPAC:] synonym: "[9Be]" RELATED SMILES [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "beryllium-9" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/Be/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ATBAMAFKBVZNFJ-IGMARMGPEA" RELATED InChIKey [ChEBI:] is_a: CHEBI:33783 ! beryllium(0) [Term] id: CHEBI:52629 name: HIV-1 RNase H inhibitor def: "An inhibitor of ribonuclease H, an enzyme required for specific hydrolysis of the RNA strand of an RNA/DNA hybrid." [] synonym: "HIV-1 ribonuclease H inhibitor" RELATED [ChEBI:] synonym: "HIV-1 ribonuclease H inhibitors" RELATED [ChEBI:] synonym: "HIV-1 RNase H inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:52630 name: copper-63 def: "The stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(63)29Cu" RELATED [IUPAC:] synonym: "(63)Cu" RELATED [IUPAC:] synonym: "[63Cu]" RELATED SMILES [ChEBI:] synonym: "copper-63" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Cu/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYGMFSIKBFXOCR-BJUDXGSMEV" RELATED InChIKey [ChEBI:] is_a: CHEBI:30052 ! copper(0) [Term] id: CHEBI:52631 name: iodine-127 atom def: "The stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(127)53I" RELATED [IUPAC:] synonym: "(127)I" RELATED [IUPAC:] synonym: "[127I]" RELATED SMILES [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "InChI=1/I/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYVEMRRCGMTRW-IGMARMGPET" RELATED InChIKey [ChEBI:] synonym: "iodine-127" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine-127" RELATED [ChEBI:] is_a: CHEBI:24859 ! iodine atom [Term] id: CHEBI:52632 name: potassium-39 atom def: "The stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(39)19K" RELATED [IUPAC:] synonym: "(39)K" RELATED [IUPAC:] synonym: "[39K]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLMJMSJWJFRBEC-IGMARMGPEV" RELATED InChIKey [ChEBI:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "potassium-39" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium-39" RELATED [ChEBI:] is_a: CHEBI:26216 ! potassium atom [Term] id: CHEBI:52633 name: molybdenum-95 def: "The stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(95)42Mo" RELATED [IUPAC:] synonym: "(95)Mo" RELATED [IUPAC:] synonym: "[95Mo]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZOKXTWBITQBERF-BJUDXGSMEB" RELATED InChIKey [ChEBI:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "molybdenum-95" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28685 ! molybdenum atom [Term] id: CHEBI:52634 name: sodium-23 atom def: "The stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(23)11Na" RELATED [IUPAC:] synonym: "(23)Na" RELATED [IUPAC:] synonym: "[23Na]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=KEAYESYHFKHZAL-IGMARMGPEM" RELATED InChIKey [ChEBI:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "sodium-23" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium-23" RELATED [ChEBI:] is_a: CHEBI:26708 ! sodium atom [Term] id: CHEBI:52635 name: scandium-45 atom def: "The stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2." [] synonym: "(45)21Sc" RELATED [IUPAC:] synonym: "(45)Sc" RELATED [IUPAC:] synonym: "[45Sc]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sc/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=SIXSYDAISGFNSX-IGMARMGPEM" RELATED InChIKey [ChEBI:] synonym: "Sc" RELATED FORMULA [ChEBI:] synonym: "scandium-45" RELATED [ChEBI:] synonym: "scandium-45" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33330 ! scandium atom [Term] id: CHEBI:52636 name: iodine-129 atom def: "The isotope of iodine with relative atomic mass 128.904988, and nuclear spin 7/2." [] synonym: "(129)53I" RELATED [IUPAC:] synonym: "(129)I" RELATED [IUPAC:] synonym: "[129I]" RELATED SMILES [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "InChI=1/I/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYVEMRRCGMTRW-NJFSPNSNEJ" RELATED InChIKey [ChEBI:] synonym: "iodine-129" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine-129" RELATED [ChEBI:] is_a: CHEBI:24859 ! iodine atom [Term] id: CHEBI:52637 name: europium-151 atom def: "The stable isotope of europium with relative atomic mass 150.919846, 47.8 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(151)63Eu" RELATED [IUPAC:] synonym: "(151)Eu" RELATED [IUPAC:] synonym: "[151Eu]" RELATED SMILES [ChEBI:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "europium-151" EXACT IUPAC_NAME [IUPAC:] synonym: "europium-151" RELATED [ChEBI:] synonym: "InChI=1/Eu/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGPBJKLSAFTDLK-BJUDXGSMEB" RELATED InChIKey [ChEBI:] is_a: CHEBI:32999 ! europium atom [Term] id: CHEBI:52638 name: 1-O-hexadecyl-2-O-lauroyl-sn-glycerol def: "A 1-alkyl-2-acyl-sn-glycerol that has formula C31H62O4." [] synonym: "(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H62O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H62O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-34-29-30(28-32)35-31(33)26-24-22-20-18-12-10-8-6-4-2/h30,32H,3-29H2,1-2H3/t30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WNBCXYSJYXIKQJ-PMERELPUBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1892282 "Beilstein Registry Number" is_a: CHEBI:52595 ! 1-alkyl-2-acyl-sn-glycerol relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52639 name: N-acylsphingosine alt_id: CHEBI:12586 alt_id: CHEBI:52573 synonym: "C19H36NO3R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "ceramide d18:1(4c)" RELATED [ChEBI:] synonym: "N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acylsphingosine" EXACT [KEGG COMPOUND:] synonym: "N-acylsphingosines" RELATED [ChEBI:] xref: KEGG COMPOUND:C00195 "KEGG COMPOUND" xref: LIPID MAPS:LMSP0201 "LIPID MAPS class" is_a: CHEBI:17761 ! ceramide relationship: has_functional_parent CHEBI:16393 ! sphingosine [Term] id: CHEBI:52640 name: N-acylethanolamine alt_id: CHEBI:50870 alt_id: CHEBI:52579 def: "An ethanolamine substituted at nitrogen by an acyl group." [] synonym: "acylethanolamide" RELATED [ChEBI:] synonym: "acylethanolamides" RELATED [ChEBI:] synonym: "C3H6NO2R" RELATED FORMULA [ChEBI:] synonym: "N-acylethanolamines" RELATED [ChEBI:] synonym: "OCCNC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23981 ! ethanolamines [Term] id: CHEBI:52641 name: polyphosphoric acid def: "A polymerized phosphorus oxoacid of general formula HO[PO2OH]nH formed by condensation of orthophosphoric acid molecules and containing a backbone chain consisting of alternating P and O atoms covalently bonded together." [] synonym: "Condensed phosphoric acid" RELATED [ChemIDplus:] synonym: "H2O(HO3P)n" RELATED FORMULA [ChEBI:] synonym: "Phospholeum" RELATED [ChemIDplus:] synonym: "poly(phosphoric acid)" RELATED [ChEBI:] synonym: "Polyphosphoric acids" RELATED [ChemIDplus:] synonym: "Superphosphoric acid" RELATED [ChemIDplus:] xref: ChemIDplus:8017-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C00890 "KEGG COMPOUND" is_a: CHEBI:33457 ! phosphorus oxoacid is_a: CHEBI:37786 ! acyclic phosphorus acid anhydride [Term] id: CHEBI:52642 name: 1-O-hexadecyl-2-O-lauroylglycerophosphoethanolamine def: "An alkylacylglycerophosphoethanolamine that has formula C33H68NO7P." [] synonym: "25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H68NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H68NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h32H,3-31,34H2,1-2H3,(H,36,37)/f/h36H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXHQKPCKZVOXPK-ACIDLTHQCR" RELATED InChIKey [ChEBI:] xref: Beilstein:1810615 "Beilstein Registry Number" is_a: CHEBI:52578 ! alkylacylglycerophosphoethanolamine relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52643 name: 1,2-diacylglycerol 3-diphosphate def: "A glycerol 3-pyrophosphate compound having acyl substituents on the oxygen atoms at positions 1 and 2." [] synonym: "1,2-diacylglycerol 3-diphosphates" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-pyrophosphate" RELATED [ChEBI:] synonym: "1,2-diacylglycerol 3-pyrophosphates" RELATED [ChEBI:] synonym: "C5H8O11P2R2" RELATED FORMULA [ChEBI:] is_a: CHEBI:46731 ! alkyl diphosphate relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52644 name: 2-O-decyl-1,3-di-O-stearoylglycerol def: "An alkyldiacylglycerol compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position." [] synonym: "2-(decyloxy)propane-1,3-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-decyl-1,3-distearoylglycerol" RELATED [ChEBI:] synonym: "C49H96O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H96O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-48(50)53-45-47(52-44-41-38-35-18-15-12-9-6-3)46-54-49(51)43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QTQBFRLXJHHRMD-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2031976 "Beilstein Registry Number" is_a: CHEBI:52576 ! alkyldiacylglycerol relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52645 name: 1-O-[(E)-hexadecen-1-yl]-sn-glycerol def: "A 1-n-hexadecen-1-yl analogue of an optically active 1-(alk-1-enyl)glycerol compound" [] synonym: "(2S)-3-[(1E)-hexadec-1-en-1-yloxy]propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H38O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC\\C=C\\OC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h15-16,19-21H,2-14,17-18H2,1H3/b16-15+/t19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBTIUALKZHXQNM-VVLLFNJHBN" RELATED InChIKey [ChEBI:] xref: Beilstein:3082949 "Beilstein Registry Number" is_a: CHEBI:52569 ! 1-(alk-1-enyl)glycerol relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52646 name: leptomycin B alt_id: CHEBI:616745 def: "An unsaturated branched-chain oxygenated fatty acid having a 3,6-dihydropyran-6-one-2-yl group at its tail end. An antifungal metabolite of Streptomyces spp., which binds directly to CRM1/exportin-1, thus inhibiting the nuclear export of proteins." [] synonym: "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic CI 940" RELATED [ChemIDplus:] synonym: "Antibiotic CL 1957A" RELATED [ChemIDplus:] synonym: "C33H48O6" RELATED FORMULA [ChEBI:] synonym: "CCC(\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C)=C\\[C@H](C)C\\C=C\\C(C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "Elactocin" RELATED [ChemIDplus:] synonym: "InChI=1/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1/f/h34H" RELATED InChI [ChEBI:] synonym: "InChIKey=YACHGFWEQXFSBS-QFTWTHRODO" RELATED InChIKey [ChEBI:] synonym: "Mantuamycin" RELATED [ChemIDplus:] xref: Beilstein:7958583 "Beilstein Registry Number" xref: Beilstein:8299374 "Beilstein Registry Number" xref: ChemIDplus:87081-35-4 "CAS Registry Number" is_a: CHEBI:52651 ! leptomycin relationship: has_functional_parent CHEBI:28866 ! lignoceric acid relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:52647 name: organoiridium compound def: "A compound containing at least one carbon-iridium bond." [] synonym: "organoiridium compounds" RELATED [ChEBI:] is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:52648 name: N(beta)-acyl-L-2,3-diaminopropionic acid def: "An N-acyl-L-amino acid in which the acyl group is at the N(beta) of L-2,3-diaminopropionic acid." [] is_a: CHEBI:21644 ! N-acyl-L-amino acid [Term] id: CHEBI:52649 name: 1-O-oleoyl-sn-glycero-3-phosphoserine def: "An sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position." [] synonym: "1-oleoyl-sn-glycero-3-phosphoserine" RELATED [ChEBI:] synonym: "C24H46NO9P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1/f/h28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZWNYZVVZXZRRH-IAILBNBMDC" RELATED InChIKey [ChEBI:] synonym: "O-[hydroxy({(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl}oxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8177685 "Beilstein Registry Number" xref: ChEBI:LMGP03050001 "LIPID MAPS instance" is_a: CHEBI:52603 ! 1-acyl-sn-glycero-3-phosphoserine relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52650 name: leptomycin A def: "An unsaturated oxygenated fatty acid having a 3,6-dihydropyran-6-one-2-yl group at its tail end. An antifungal metabolite of Streptomyces spp., which binds directly to CRM1/exportin-1, thus inhibiting the nuclear export of proteins." [] synonym: "(2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H46O6" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C\\C=C\\C(C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O)\\C=C(C)\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27-,28+,32-/m1/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=QECBVZBMGUAZDL-QCUZTQDFDX" RELATED InChIKey [ChEBI:] synonym: "Jildamycin" RELATED [ChemIDplus:] xref: ChemIDplus:87081-36-5 "CAS Registry Number" is_a: CHEBI:52651 ! leptomycin relationship: has_functional_parent CHEBI:28866 ! lignoceric acid relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:52651 name: leptomycin def: "An unsaturated branched-chain oxygenated fatty acid having a delta-lactone ring at its tail end." [] synonym: "leptomycins" RELATED [ChEBI:] is_a: CHEBI:25000 ! lactone is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_functional_parent CHEBI:28866 ! lignoceric acid [Term] id: CHEBI:52652 name: 6-carboxyrhodamine 6G def: "A rhodamine 6G compound having a carboxy substituent in the 6-position." [] synonym: "6-CR 6G" RELATED [ChEBI:] synonym: "9-[5-carboxy-2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3cc(ccc3C(=O)OCC)C(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "C29H31ClN2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H30N2O5.ClH/c1-6-30-23-14-25-21(11-16(23)4)27(22-12-17(5)24(31-7-2)15-26(22)36-25)20-13-18(28(32)33)9-10-19(20)29(34)35-8-3;/h9-15,30-31H,6-8H2,1-5H3;1H/fC29H31N2O5.Cl/h32H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWOLRKMFAJUZGM-FTFRZVFXCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:52672 ! rhodamine 6G relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52653 name: 6-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester def: "A fluorescein compound having chlorine substituents in the 2'-, 4-, 4'-, 5'-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position." [] synonym: "1-{[(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbonyl]oxy}pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5(6)-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester" RELATED [ChEBI:] synonym: "6-HEX SE" RELATED [ChEBI:] synonym: "C25H9Cl6NO9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H9Cl6NO9/c26-9-3-6(23(37)41-32-12(33)1-2-13(32)34)16(29)15-14(9)24(38)40-25(15)7-4-10(27)19(35)17(30)21(7)39-22-8(25)5-11(28)20(36)18(22)31/h3-5,35-36H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KBCLKGGWJLQAIU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc2c(Oc3c(Cl)c(O)c(Cl)cc3C22OC(=O)c3c(Cl)cc(C(=O)ON4C(=O)CCC4=O)c(Cl)c23)c1Cl" RELATED SMILES [ChEBI:] is_a: CHEBI:38835 ! xanthenes relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52654 name: 6-carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein def: "A fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position." [] synonym: "4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-JOE" RELATED [ChEBI:] synonym: "C23H14Cl2O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H14Cl2O9/c1-31-13-6-11-19(15(24)17(13)26)33-20-12(7-14(32-2)18(27)16(20)25)23(11)10-5-8(21(28)29)3-4-9(10)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29)/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=IDLISIVVYLGCKO-LBOYIXSDCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:38835 ! xanthenes relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52655 name: 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium def: "An organic heteroheptacyclic compound consisting of a xanthene ring system fused with two octahydro-2H-quinolizine units." [] synonym: "2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CN2CCCc3c2c(C1)cc1cc2cc4CCCN5CCCc(c45)c2[o+]c31" RELATED SMILES [ChEBI:] synonym: "C25H27N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H27N2O/c1-5-16-13-18-15-19-14-17-6-2-10-27-12-4-8-21(23(17)27)25(19)28-24(18)20-7-3-11-26(9-1)22(16)20/h13-15H,1-12H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWPUUAZMOBDYAM-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:52157 ! organic heteroheptacyclic compound [Term] id: CHEBI:52656 name: O-acyltropine def: "Tropine substituted at oxygen by an acyl group." [] synonym: "C9H14NO2R" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "O-acyltropines" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:15884 ! tropine [Term] id: CHEBI:52657 name: O-acylpseudotropine def: "Pseudotropine substituted at oxygen by an acyl group." [] synonym: "C9H14NO2R" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "O-acylpseudotropines" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:15742 ! pseudotropine [Term] id: CHEBI:52658 name: 6-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester def: "A fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position." [] synonym: "1-{[(2',4,7,7'-tetrachloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbonyl]oxy}pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5(6)-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester" RELATED [ChEBI:] synonym: "6-TET" RELATED [ChEBI:] synonym: "C25H11Cl4NO9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H11Cl4NO9/c26-11-4-9-16(6-14(11)31)37-17-7-15(32)12(27)5-10(17)25(9)21-20(24(36)38-25)13(28)3-8(22(21)29)23(35)39-30-18(33)1-2-19(30)34/h3-7,31-32H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WVLHHJGFWORTSI-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl" RELATED SMILES [ChEBI:] is_a: CHEBI:38835 ! xanthenes relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52659 name: adams apple red 680 def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 680 nm." [] synonym: "Evitag-CdTe680" RELATED [ChEBI:] is_a: CHEBI:52674 ! cadmium telluride nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52660 name: adirondack green 520 def: "A nanocrystalline fluorescent dye with an emission wavelength of 520 nm." [] synonym: "Evitag520" RELATED [ChEBI:] is_a: CHEBI:52529 ! nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52661 name: Alexa Fluor 488 def: "A fluorescent dye of absorption wavelength 495 nm and emission wavelength 519 nm, derived from a 3,6-diaminoxanthenium-4,5-disulfate." [] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35478 ! lithium salt is_a: CHEBI:38835 ! xanthenes relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52662 name: Alexa Fluor 488 para-isomer def: "The 6-isomer of Alexa Fluor 488." [] synonym: "[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C21H12Li2N2O11S2" RELATED FORMULA [ChEBI:] synonym: "dilithium 4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C21H14N2O11S2.2Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2/fC21H12N2O11S2.2Li/h24H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=AYQZGOKWZWMNPJ-WHAAVZAACJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:52661 ! Alexa Fluor 488 relationship: has_part CHEBI:52953 ! Alexa Fluor 488 para-isomer(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52663 name: Alexa Fluor 488 meta-isomer def: "The 5-isomer of Alexa-Fluor 488." [] synonym: "[Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C21H12Li2N2O11S2" RELATED FORMULA [ChEBI:] synonym: "dilithium 5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C21H14N2O11S2.2Li/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2/fC21H12N2O11S2.2Li/h24H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=DLDZEZAAVSPZBP-WHAAVZAACM" RELATED InChIKey [ChEBI:] is_a: CHEBI:52661 ! Alexa Fluor 488 relationship: has_part CHEBI:52954 ! Alexa Fluor 488 meta-isomer(2-) [Term] id: CHEBI:52664 name: Alexa Fluor 514 def: "A fluorescent dye of absorption wavelength 517 nm and emission wavelength 542 nm derived from a 3,6-diaminoxanthenium-4,5-disulfate." [] is_a: CHEBI:38835 ! xanthenes relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52665 name: Alexa Fluor 514 para-isomer def: "The 6-succinimidyloxycarbonyl isomer of Alexa Fluor 514." [] synonym: "6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-9-iminio-2,2,4-trimethyl-12-sulfo-1,3,4,9-tetrahydro-2H-chromeno[3,2-g]quinoline-10-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H27N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CC1CC(C)(C)Nc2c1cc1c(-c3cc(ccc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45)18-10-14(4-5-15(18)29(37)38)30(39)47-34-21(35)8-9-22(34)36/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)/f/h32,37,43H" RELATED InChI [ChEBI:] synonym: "InChIKey=TWPRREWKQAKFJX-XBLGWRBTCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:52664 ! Alexa Fluor 514 relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52666 name: Alexa Fluor 514 meta-isomer def: "The 5-succinimidyloxycarbonyl isomer of Alexa Fluor 514." [] synonym: "6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-9-iminio-2,2,4-trimethyl-12-sulfo-1,3,4,9-tetrahydro-2H-chromeno[3,2-g]quinoline-10-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H27N3O13S2" RELATED FORMULA [ChEBI:] synonym: "CC1CC(C)(C)Nc2c1cc1c(-c3ccc(cc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(15-5-4-14(10-18(15)29(37)38)30(39)47-34-21(35)8-9-22(34)36)16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)/f/h32,37,43H" RELATED InChI [ChEBI:] synonym: "InChIKey=MDPLSWUTRXKBKS-XBLGWRBTCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:52664 ! Alexa Fluor 514 relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52667 name: iridium coordination entity synonym: "iridium coordination compound" RELATED [ChEBI:] synonym: "iridium coordination compounds" RELATED [ChEBI:] synonym: "iridium coordination entities" RELATED [ChEBI:] is_a: CHEBI:33767 ! cobalt group molecular entity is_a: CHEBI:37228 ! iridium molecular entity [Term] id: CHEBI:52668 name: 1,4-dihydroxy-2-naphthoyl-CoA def: "An acyl-CoA thioester in which the esterifying acyl group is 1,4-dihydroxy-2-naphthoyl." [] synonym: "1,4-Dihydroxy-2-naphthoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "DHNA-CoA" RELATED [SUBMITTER:] synonym: "InChI=1/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1/f/h34-35,47-48,50,52H,33H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PYTINLGPKDJURZ-IBQPWKISDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15547 "KEGG COMPOUND" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:18094 ! 1,4-dihydroxy-2-naphthoic acid [Term] id: CHEBI:52669 name: 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid def: "A heptanoic acid having an amino-substituent at the 2-position, hydroxy-substituents at the 4- and 5-positions, an oxo-substituent at the 6-position and a phosphonooxy-substituent at the 7-position." [] synonym: "2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/f/h12,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=OABFYXXSGQYCAM-FROQBHARCI" RELATED InChIKey [ChEBI:] synonym: "NC(CC(O)C(O)C(=O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_functional_parent CHEBI:45571 ! heptanoic acid [Term] id: CHEBI:52670 name: N'-hexanoyl-2-hydroxybenzohydrazide def: "A 2-hydroxy-substituted benzohydrazide having a hexanoyl group at the N'-position" [] synonym: "C13H18N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)NNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "H3hshz" RELATED [SUBMITTER:] synonym: "InChI=1/C13H18N2O3/c1-2-3-4-9-12(17)14-15-13(18)10-7-5-6-8-11(10)16/h5-8,16H,2-4,9H2,1H3,(H,14,17)(H,15,18)/f/h14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMTBPVKDEXDZCO-VPQZEOPVCD" RELATED InChIKey [ChEBI:] synonym: "N'-hexanoyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hexanoylsalicylhydrazidate" RELATED [SUBMITTER:] synonym: "N-hexanoylsalicylhydrazide" RELATED [SUBMITTER:] synonym: "N-hexanoylsalicylhydrazine" RELATED [SUBMITTER:] xref: Beilstein:5556793 "Beilstein Registry Number" is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide [Term] id: CHEBI:52671 name: naphthoyl group def: "An undefined naphthalenecarbonyl group" [] synonym: "C11H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52738 ! aroyl group relationship: is_substituent_group_from CHEBI:25483 ! naphthoic acid [Term] id: CHEBI:52672 name: rhodamine 6G alt_id: CHEBI:49841 alt_id: CHEBI:8829 def: "A rhodamine 6G(1+) that has formula C28H31ClN2O3." [] synonym: "2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoic acid, ethyl ester, monohydrochloride" RELATED [ChemIDplus:] synonym: "9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride" RELATED [ChemIDplus:] synonym: "9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C" RELATED SMILES [ChEBI:] synonym: "Basic Red 1" RELATED [ChEBI:] synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:] synonym: "C28H31N2O3.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1/fC28H31N2O3.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XFKVYXCRNATCOO-VFVVMPDUCQ" RELATED InChIKey [ChEBI:] synonym: "R6G" RELATED [ChEBI:] synonym: "Rhodamine 6G" EXACT [KEGG COMPOUND:] xref: Beilstein:3900071 "Beilstein Registry Number" xref: ChemIDplus:989-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C11177 "KEGG COMPOUND" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:52895 ! rhodamine 6G(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52673 name: Alexa Fluor 555 def: "A fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate." [] synonym: "4-(6-amino-3-imino-4,5-disulfo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H14N2O11S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)/f/h24,26,28,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=IGAZHQIYONOHQN-MULAOWFNCP" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38835 ! xanthenes relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52674 name: cadmium telluride nanocrystal def: "A nanocrystal consisting of cadmium telluride." [] is_a: CHEBI:52529 ! nanocrystal [Term] id: CHEBI:52675 name: 2-naphthoyl group def: "A naphthoyl group having the carbonyl substituent in the 2-position." [] synonym: "C11H7O" RELATED FORMULA [ChEBI:] synonym: "naphthalene-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52671 ! naphthoyl group relationship: is_substituent_group_from CHEBI:36106 ! 2-naphthoic acid [Term] id: CHEBI:52676 name: 1-naphthoyl group def: "A naphthoyl group having the carbonyl substituent in the 1-position." [] synonym: "C11H7O" RELATED FORMULA [ChEBI:] synonym: "naphthalene-1-carbonyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:52671 ! naphthoyl group relationship: is_substituent_group_from CHEBI:36466 ! 1-naphthoic acid [Term] id: CHEBI:52677 name: Alexa Fluor 610-X def: "A fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system." [] synonym: "Alexa Fluor 610-X carboxylic acid, succinimidyl ester" RELATED [ChEBI:] synonym: "bis(N,N-diethylethanaminium) 2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H77Cl3N6O14S3" RELATED FORMULA [ChEBI:] synonym: "CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H47Cl3N4O14S3.2C6H15N/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56;2*1-4-7(5-2)6-3/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3/fC46H45Cl3N4O14S3.2C6H16N/h50H;2*7H/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKYXNIZPVRWSAB-ZWSBYXCKCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:38164 ! organic heteropentacyclic compound is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:45791 ! triethylammonium ion relationship: has_part CHEBI:52955 ! Alexa Fluor 610-X(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52678 name: 3-methoxyphenol alt_id: CHEBI:189897 def: "A phenol having a methoxy-substituent at the 3-position." [] synonym: "1-Hydroxy-3-methoxybenzene" RELATED [ChemIDplus:] synonym: "3-Hydroxyanisole" RELATED [ChemIDplus:] synonym: "3-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ASHGTJPOSUFTGB-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "m-Guaiacol" RELATED [ChemIDplus:] synonym: "m-Hydroxyanisole" RELATED [ChemIDplus:] synonym: "m-Methoxyphenol" RELATED [ChemIDplus:] synonym: "Resorcinol methyl ether" RELATED [ChemIDplus:] synonym: "Resorcinol monomethyl ether" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1209898 "Beilstein Registry Number" xref: ChemIDplus:150-19-6 "CAS Registry Number" xref: Gmelin:560498 "Gmelin Registry Number" xref: NIST Chemistry WebBook:150-19-6 "CAS Registry Number" is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:27810 ! resorcinol [Term] id: CHEBI:52679 name: 5-alkylresorcinol def: "A resorcinol compound having an alkyl substituent at the 5-position." [] synonym: "5-alkylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O2R" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:] is_a: CHEBI:33572 ! resorcinols relationship: has_functional_parent CHEBI:27810 ! resorcinol [Term] id: CHEBI:52680 name: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol alt_id: CHEBI:545534 alt_id: CHEBI:583254 def: "A resorcinol compound having an 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position." [] synonym: "5-(8Z,11Z,14-Pentadecatrienyl)resorcinol" RELATED [ChemIDplus:] synonym: "5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H30O2" RELATED FORMULA [ChEBI:] synonym: "Cardol triene" RELATED [ChemIDplus:] synonym: "InChI=1/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-" RELATED InChI [ChEBI:] synonym: "InChIKey=OOXBEOHCOCMKAC-UTOQUPLUBI" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1" RELATED SMILES [ChEBI:] xref: Beilstein:5066815 "Beilstein Registry Number" xref: ChemIDplus:79473-24-8 "CAS Registry Number" is_a: CHEBI:52731 ! 5-alkatrienylresorcinol relationship: has_functional_parent CHEBI:27810 ! resorcinol [Term] id: CHEBI:52681 name: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol monomethyl ether def: "A phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position." [] synonym: "3-methoxy-5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8-" RELATED InChI [ChEBI:] synonym: "InChIKey=GKGSHNPKQBMHTD-AFJQJTPPBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:27810 ! resorcinol [Term] id: CHEBI:52682 name: butane-1,2-diol def: "A butanediol compound having two hydroxy groups in the 1- and 2-positions." [] synonym: "1,2-(Dihydroxy)butane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Butandiol" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Butanediol" RELATED [SUBMITTER:] synonym: "1,2-Butylene glycol" RELATED [ChemIDplus:] synonym: "1,2-Dihydroxybutane" RELATED [ChemIDplus:] synonym: "alpha-Butylene glycol" RELATED [ChemIDplus:] synonym: "alpha-Butyleneglycol" RELATED [ChemIDplus:] synonym: "butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CCC(O)CO" RELATED SMILES [ChEBI:] synonym: "Ethylethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRWNKZVCUKKSR-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:969169 "Beilstein Registry Number" xref: ChemIDplus:584-03-2 "CAS Registry Number" xref: Gmelin:396703 "Gmelin Registry Number" xref: NIST Chemistry WebBook:584-03-2 "CAS Registry Number" is_a: CHEBI:52684 ! butanediol relationship: has_parent_hydride CHEBI:37808 ! butane [Term] id: CHEBI:52683 name: butane-1,3-diol def: "A butanediol compound having two hydroxy groups in the 1- and 3-positions." [] synonym: "(RS)-1,3-Butandiol" RELATED [ChemIDplus:] synonym: "1,3 Butylene glycol" RELATED [ChemIDplus:] synonym: "1,3-Butandiol" RELATED [ChemIDplus:] synonym: "1,3-Butanediol" RELATED [SUBMITTER:] synonym: "1,3-Butylene glycol" RELATED [ChemIDplus:] synonym: "1,3-Butylenglykol" RELATED [ChemIDplus:] synonym: "1,3-Dihydroxybutane" RELATED [ChemIDplus:] synonym: "1-Methyl-1,3-propanediol" RELATED [ChemIDplus:] synonym: "beta-Butylene glycol" RELATED [ChemIDplus:] synonym: "butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Butane-1,3-diol" EXACT [ChemIDplus:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUPZLCDOIYMWBV-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Methyltrimethylene glycol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1718945 "Beilstein Registry Number" xref: ChemIDplus:107-88-0 "CAS Registry Number" xref: Gmelin:2409 "Gmelin Registry Number" xref: NIST Chemistry WebBook:107-88-0 "CAS Registry Number" is_a: CHEBI:52684 ! butanediol relationship: has_parent_hydride CHEBI:37808 ! butane [Term] id: CHEBI:52684 name: butanediol def: "A butylene glycol with its two hydroxy groups in unspecified positions." [] synonym: "butanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "butanediols" RELATED [ChEBI:] is_a: CHEBI:13643 ! glycol relationship: has_parent_hydride CHEBI:37808 ! butane [Term] id: CHEBI:52685 name: (R)-butane-1,2-diol def: "A butane-1,2-diol of R-configuration." [] synonym: "(2R)-butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRWNKZVCUKKSR-SCSAIBSYBR" RELATED InChIKey [ChEBI:] xref: Beilstein:1718934 "Beilstein Registry Number" is_a: CHEBI:52682 ! butane-1,2-diol relationship: has_parent_hydride CHEBI:37808 ! butane relationship: is_enantiomer_of CHEBI:52686 ! (S)-butane-1,2-diol [Term] id: CHEBI:52686 name: (S)-butane-1,2-diol def: "A butane-1,2-diol of S-configuration." [] synonym: "(2S)-butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMRWNKZVCUKKSR-BYPYZUCNBC" RELATED InChIKey [ChEBI:] xref: Beilstein:4290600 "Beilstein Registry Number" is_a: CHEBI:52682 ! butane-1,2-diol relationship: has_parent_hydride CHEBI:37808 ! butane relationship: is_enantiomer_of CHEBI:52685 ! (R)-butane-1,2-diol [Term] id: CHEBI:52687 name: (R)-butane-1,3-diol def: "A butane-1,3-diol of R-configuration." [] synonym: "(3R)-butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-Butane-1,3-diol" RELATED [ChemIDplus:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUPZLCDOIYMWBV-SCSAIBSYBY" RELATED InChIKey [ChEBI:] xref: Beilstein:1718944 "Beilstein Registry Number" xref: ChemIDplus:6290-03-5 "CAS Registry Number" xref: Gmelin:2493173 "Gmelin Registry Number" xref: NIST Chemistry WebBook:6290-03-5 "CAS Registry Number" is_a: CHEBI:52683 ! butane-1,3-diol relationship: has_parent_hydride CHEBI:37808 ! butane relationship: is_enantiomer_of CHEBI:52688 ! (S)-butane-1,3-diol [Term] id: CHEBI:52688 name: (S)-butane-1,3-diol def: "A butane-1,3-diol of S-configuration." [] synonym: "(3S)-butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-Butane-1,3-diol" RELATED [ChemIDplus:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUPZLCDOIYMWBV-BYPYZUCNBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1718943 "Beilstein Registry Number" xref: ChemIDplus:24621-61-2 "CAS Registry Number" xref: Gmelin:1994384 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24621-61-2 "CAS Registry Number" is_a: CHEBI:52683 ! butane-1,3-diol relationship: has_parent_hydride CHEBI:37808 ! butane relationship: is_enantiomer_of CHEBI:52687 ! (R)-butane-1,3-diol [Term] id: CHEBI:52689 name: 2',7'-bis-(2-carboxyethyl)carboxyfluorescein def: "A carboxyfluorescein compound having two (2-carboxyethyl) substituents at the 2'- and 7'-positions on the xanthene portion." [] synonym: "2',7'-bis-(2-carboxyethyl)carboxyfluoresceins" RELATED [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52690 name: 2',7'-bis-(2-carboxyethyl)-5-carboxyfluorescein synonym: "InChI=1/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(15-4-1-14(26(34)35)9-16(15)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/f/h30,32,34,36H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJWCCYXUYHUIE-NQLVYTRFCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1cc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O" RELATED SMILES [ChEBI:] is_a: CHEBI:52689 ! 2',7'-bis-(2-carboxyethyl)carboxyfluorescein relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52691 name: 2',7'-bis-(2-carboxyethyl)-6-carboxyfluorescein def: "A 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position." [] synonym: "2-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H20O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/f/h30,32,34,36H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKROGDOAOXDINY-NQLVYTRFCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCc1cc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O" RELATED SMILES [ChEBI:] xref: Beilstein:8375559 "Beilstein Registry Number" is_a: CHEBI:52689 ! 2',7'-bis-(2-carboxyethyl)carboxyfluorescein relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52692 name: BODIPY R6G def: "A BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position." [] synonym: "(3-{5-[(5-phenyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-difluoro-5-phenyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid" RELATED [ChEBI:] synonym: "C18H15BF2N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H15BF2N2O2/c20-19(21)22-14(9-11-18(24)25)6-7-15(22)12-16-8-10-17(23(16)19)13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=RFLLOBSXBJAGST-LQFNOIFHCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccccc3)n1[B-]2(F)F" RELATED SMILES [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52693 name: BODIPY TR-X phallacidin def: "A BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage." [] synonym: "[H][C@]12Cc3c(SC[C@]([H])(NC(=O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(C)C)[C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COc1ccc(cc1)C1=[N+]4C(C=C1)=Cc1ccc(-c5cccs5)n1[B-]4(F)F)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31" RELATED SMILES [ChEBI:] synonym: "C67H81BF2N12O15S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55-,56+,57+,67+/m0/s1/f/h71-76,78-79H" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRJPVFISZSJFM-ROFGBIIRDU" RELATED InChIKey [ChEBI:] synonym: "{N-[2-({(2R)-2-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-6-methyl-4,7,19,22,25,28,31-heptaoxo-26-(propan-2-yl)-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl]-2-hydroxyacetyl}amino)ethyl]-8-oxo-9-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylidene}-2H-pyrrol-5-yl-kappaN)phenoxy]nonanamidato}(difluoro)boron" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51123 ! BODIPY dye relationship: has_functional_parent CHEBI:51107 ! 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene relationship: has_functional_parent CHEBI:52732 ! phallacidin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52694 name: C3-indocyanine alt_id: CHEBI:579310 def: "A C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine iodide" RELATED [ChEBI:] synonym: "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C27H33IN2" RELATED FORMULA [ChEBI:] synonym: "C3-DI (C3-di-indolenine)" RELATED [ChEBI:] synonym: "InChI=1/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1/fC27H33N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGRNGKUSEZTBMB-AZLSZISLCC" RELATED InChIKey [ChEBI:] synonym: "Indocarbocyanine(C3)" RELATED [ChEBI:] xref: Beilstein:4088977 "Beilstein Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52804 ! C3-indocyanine cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52695 name: calcium green 1 def: "A xanthene dye-based amide comjugate." [] synonym: "[K+].[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C43H27Cl2K6N3O16" RELATED FORMULA [ChEBI:] synonym: "hexapotassium [{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C43H33Cl2N3O16.6K/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54;;;;;;/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58);;;;;;/q;6*+1/p-6/fC43H27Cl2N3O16.6K/h49-50h,46H;;;;;;/q-6;6m" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKVJCBQCWSOLQ-AFOBFBJXCL" RELATED InChIKey [ChEBI:] xref: Beilstein:8536097 "Beilstein Registry Number" is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:50394 ! organic potassium salt relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_part CHEBI:52958 ! calcium green 1(6-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52696 name: calcium orange def: "A xanthene dye-based thiourea conjugate." [] synonym: "5-({[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)phenoxy]ethoxy}phenyl]carbamothioyl}amino)-2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C59H62N6O21S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(NC(=S)Nc4ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc5ccccc5N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c4)cc3C([O-])=O)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C59H62N6O21S/c1-35(66)78-31-82-53(70)27-64(28-54(71)83-32-79-36(2)67)47-11-9-10-12-49(47)76-21-22-77-52-24-40(14-20-48(52)65(29-55(72)84-33-80-37(3)68)30-56(73)85-34-81-38(4)69)61-59(87)60-39-13-17-43(46(23-39)58(74)75)57-44-18-15-41(62(5)6)25-50(44)86-51-26-42(63(7)8)16-19-45(51)57/h9-20,23-26H,21-22,27-34H2,1-8H3,(H2,61,74,75,87)/f/h60-61H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUGYJRMGWBCPU-RHJXMEMECU" RELATED InChIKey [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52697 name: 1-hydroxy-1-oxo-3-methyl-3-butylbenziodoxazole def: "A benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position." [] synonym: "3-butyl-3-methyl-1,3-dihydro-1lambda(3),2,3-benziodoxazol-3-ium-1-olate 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16INO3" RELATED FORMULA [ChEBI:] synonym: "CCCC[N+]1(C)OI([O-])(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16INO3/c1-3-4-9-13(2)11-8-6-5-7-10(11)12(14,15)16-13/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCFQOGPKAHRBQK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] is_a: CHEBI:52706 ! benziodoxazole [Term] id: CHEBI:52698 name: ortho-iodosylbenzoic acid def: "A benzoic acid compound having an iodosyl substituent at the ortho-position." [] synonym: "2-Iodosobenzoic acid" RELATED [ChemIDplus:] synonym: "2-Iodosylbenzoic acid" RELATED [ChemIDplus:] synonym: "2-iodosylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5IO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IFPHDUVGLXEIOQ-BGGKNDAXCW" RELATED InChIKey [ChEBI:] synonym: "o-Iodosobenzoic acid" RELATED [ChemIDplus:] synonym: "o-iodosylbenzoic acid" RELATED [SUBMITTER:] synonym: "OC(=O)c1ccccc1I=O" RELATED SMILES [ChEBI:] xref: Beilstein:1939973 "Beilstein Registry Number" xref: ChemIDplus:304-91-6 "CAS Registry Number" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:37142 ! organoiodine compound relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: is_tautomer_of CHEBI:52699 ! 1-hydroxy-3-oxobenziodoxole [Term] id: CHEBI:52699 name: 1-hydroxy-3-oxobenziodoxole alt_id: CHEBI:295108 def: "A benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position." [] synonym: "1,3-Dihydro-1-hydroxy-3-oxo-1,2-benziodoxole" RELATED [ChemIDplus:] synonym: "1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5IO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=AZJIXRYFAZOEMC-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "OI1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:140804 "Beilstein Registry Number" xref: ChemIDplus:131-62-4 "CAS Registry Number" is_a: CHEBI:52705 ! benziodoxole relationship: is_tautomer_of CHEBI:52698 ! ortho-iodosylbenzoic acid [Term] id: CHEBI:52700 name: ortho-iodylbenzoic acid def: "A benzoic acid compound having an iodyl substituent at the ortho-position." [] synonym: "2-Iodoxybenzoic acid" RELATED [ChemIDplus:] synonym: "2-iodylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-iodylbenzoic acid" RELATED [SUBMITTER:] synonym: "C7H5IO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIYYMXYOBLWYQO-BGGKNDAXCX" RELATED InChIKey [ChEBI:] synonym: "o-iodylbenzoic acid" RELATED [SUBMITTER:] synonym: "OC(=O)c1ccccc1I(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2445017 "Beilstein Registry Number" xref: ChemIDplus:64297-64-9 "CAS Registry Number" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:37142 ! organoiodine compound relationship: is_tautomer_of CHEBI:52701 ! 1-hydroxy-1,3-dioxobenziodoxole [Term] id: CHEBI:52701 name: 1-hydroxy-1,3-dioxobenziodoxole alt_id: CHEBI:295158 def: "A benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position." [] synonym: "1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5IO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=CQMJEZQEVXQEJB-KZFATGLACL" RELATED InChIKey [ChEBI:] synonym: "OI1(=O)OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:976364 "Beilstein Registry Number" is_a: CHEBI:52705 ! benziodoxole relationship: is_tautomer_of CHEBI:52700 ! ortho-iodylbenzoic acid [Term] id: CHEBI:52702 name: organoiodine heterocyclic compound def: "A heteroyclic compound having as ring members atoms of carbon and iodine." [] synonym: "organoiodine heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 ! organic heterocyclic compound [Term] id: CHEBI:52703 name: iodoxole def: "A heterocyclic compound containing a five-membered ring in which an iodine atom and an oxygen atom are adjacent." [] synonym: "iodoxoles" RELATED [ChEBI:] is_a: CHEBI:52702 ! organoiodine heterocyclic compound [Term] id: CHEBI:52704 name: iodoxazole def: "A heterocyclic compound containing a five-membered ring in which an iodine atom, a nitrogen atom and an oxygen atom are adjacent." [] synonym: "iodoxazoles" RELATED [ChEBI:] is_a: CHEBI:52702 ! organoiodine heterocyclic compound [Term] id: CHEBI:52705 name: benziodoxole def: "A heterocyclic compound containing a benzene ring ortho-fused to a five-membered ring in which an iodine atom and an oxygen atom are adjacent." [] synonym: "benziodoxoles" RELATED [ChEBI:] is_a: CHEBI:33637 ! ortho-fused compound is_a: CHEBI:52703 ! iodoxole [Term] id: CHEBI:52706 name: benziodoxazole def: "A heterocyclic compound containing a benzene ring ortho-fused to a five-membered ring in which an iodine atom, a nitrogen atom and an oxygen atom are adjacent." [] synonym: "benziodoxazoles" RELATED [ChEBI:] is_a: CHEBI:33637 ! ortho-fused compound is_a: CHEBI:52704 ! iodoxazole [Term] id: CHEBI:52707 name: carboxynaphthofluorescein def: "A naphthofluorescein compound having a carboxy substituent in an unspecified position." [] synonym: "carboxynaphthofluoresceins" RELATED [ChEBI:] is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52708 name: 5-carboxynaphthofluorescein def: "A carboxynaphthofluorescein compound having a carboxy substituent at the 5-position." [] synonym: "4-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H16O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(21-6-3-16(28(32)33)13-24(21)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)/f/h32,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=JQVIDJJOHLALHF-RPGFEBOUCD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21" RELATED SMILES [ChEBI:] is_a: CHEBI:52707 ! carboxynaphthofluorescein relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52709 name: 6-carboxynaphthofluorescein def: "A carboxynaphthofluorescein compound having a carboxy substituent at the 6-position." [] synonym: "2-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H16O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(24-13-16(28(32)33)3-6-21(24)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)/f/h32,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWSNLYPKRXALAA-RPGFEBOUCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21" RELATED SMILES [ChEBI:] is_a: CHEBI:52707 ! carboxynaphthofluorescein relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52710 name: catskill green 540 def: "A quantum dot fluorescent dye with an emission wavelength of 540 nm." [] synonym: "Evitag540" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52711 name: CellTracker red CMTPX def: "A fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." [] is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52712 name: bepridil hydrochloride def: "The hydrochloride of bepridil." [] synonym: "[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "C24H35ClN2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H/fC24H34N2O.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JXBBWYGMTNAYNM-JQCJHCSWCZ" RELATED InChIKey [ChEBI:] synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6460230 "Beilstein Registry Number" xref: ChemIDplus:68099-86-5 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_functional_parent CHEBI:3061 ! bepridil [Term] id: CHEBI:52713 name: CellTracker red CMTPX 5-isomer def: "The 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." [] synonym: "5-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H40ClN3O4" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)28-14-13-27(15-31(28)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H,48,49)/f/h44H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRYMYEOAINPJDB-UWJYMYAYCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:52711 ! CellTracker red CMTPX relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52715 name: bepridil hydrochloride monohydrate alt_id: CHEBI:3062 alt_id: CHEBI:52714 def: "The hydrochloride monohydrate of bepridril." [] synonym: "[H+].O.[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1" RELATED SMILES [ChEBI:] synonym: "Bepridil hydrochloride hydrate" RELATED [KEGG DRUG:] synonym: "C24H34N2O.HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C24H37ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2/fC24H34N2O.Cl.H2O.H/h;1h;;/q;-1;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEECHQPWQHYEDE-XAPRFMISCZ" RELATED InChIKey [ChEBI:] synonym: "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Vascor" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:8664991 "Beilstein Registry Number" xref: ChemIDplus:74764-40-2 "CAS Registry Number" xref: KEGG DRUG:74764-40-2 "CAS Registry Number" xref: KEGG DRUG:D00631 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:36807 ! hydrochloride relationship: has_functional_parent CHEBI:3061 ! bepridil [Term] id: CHEBI:52716 name: CellTracker red CMTPX 6-isomer def: "The 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system." [] synonym: "4-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H40ClN3O4" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(NC(=O)c2ccc(CCl)cc2)ccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)31-15-27(13-14-28(31)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H-,44,47,48,49)/f/h44H" RELATED InChI [ChEBI:] synonym: "InChIKey=BFKXVYPQJDQWTE-UWJYMYAYCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:52711 ! CellTracker red CMTPX relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52717 name: bortezomib alt_id: CHEBI:528304 def: "D-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome." [] synonym: "[(1S)-3-methyl-1-({(2R)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bortezomib" RELATED INN [ChemIDplus:] synonym: "C19H25BN4O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m1/s1/f/h23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXJABQQUPOEUTA-ASWDFQEKDB" RELATED InChIKey [ChEBI:] synonym: "N-[(1S)-1-(dihydroxyboranyl)-3-methylbutyl]-N(alpha)-(pyrazin-2-ylcarbonyl)-D-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "PS 341" RELATED [ChemIDplus:] synonym: "PS-341" RELATED [ChemIDplus:] synonym: "Velcade" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:179324-69-7 "CAS Registry Number" xref: DrugBank:DB00188 "DrugBank" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:38314 ! pyrazines relationship: has_functional_parent CHEBI:16998 ! D-phenylalanine relationship: has_functional_parent CHEBI:38267 ! boronic acid relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:52718 name: Cy7 dye def: "A C7-cyanine dye having differentially-substituted 2-indolyl units at each end." [] synonym: "1-(5-carboxypentyl)-2-[7-(1-ethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{7-[1-(5-carboxypentyl)-5-sulfo-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-ethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C31H34N2O8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H34N2O8S2/c1-2-32-25(19-23-21-27(42(36,37)38)14-16-29(23)32)11-7-4-3-5-8-12-26-20-24-22-28(43(39,40)41)15-17-30(24)33(26)18-10-6-9-13-31(34)35/h3-5,7-8,11-12,14-17,21-22H,2,6,9-10,13,18-20H2,1H3,(H2-,34,35,36,37,38,39,40,41)/f/h34,36H" RELATED InChI [ChEBI:] synonym: "InChIKey=LOPCOKFMJOYXHI-XWQTZBKQCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye relationship: has_functional_parent CHEBI:51901 ! C7-indocyanine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52719 name: 2-chloroimidazolium ion def: "An imidazolium ion compound having a chloro substituent at the 2-position." [] synonym: "2-chloro-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloroimidazolium cation" RELATED [ChEBI:] synonym: "C3H4ClN2" RELATED FORMULA [ChEBI:] synonym: "Clc1[nH]cc[nH+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/p+1/fC3H4ClN2/h5-6H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCVXSFKKWXMYPF-MJTDBETRCV" RELATED InChIKey [ChEBI:] xref: Gmelin:913194 "Gmelin Registry Number" is_a: CHEBI:50059 ! imidazolium ion relationship: is_conjugate_acid_of CHEBI:52721 ! 2-chloroimidazole [Term] id: CHEBI:52720 name: CypHer5 def: "A C5-cyanine dye having differentially-substituted 2-indolyl units at each end." [] synonym: "6-{2-[5-(3,3-dimethyl-5-sulfo-3H-indol-2-yl)penta-2,4-dien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C31H36N2O8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/f/h34,36,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRQVBVFJEIJSIE-QWNBBRONCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52721 name: 2-chloroimidazole alt_id: CHEBI:199415 def: "An imidazole compound having a chloro substituent at the 2-position." [] synonym: "2-chloro-1H-imidazole" RELATED [ChEBI:] synonym: "C3H3ClN2" RELATED FORMULA [ChEBI:] synonym: "Clc1ncc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=OCVXSFKKWXMYPF-JSWHHWTPCA" RELATED InChIKey [ChEBI:] xref: Beilstein:605750 "Beilstein Registry Number" xref: Gmelin:454299 "Gmelin Registry Number" is_a: CHEBI:24780 ! imidazoles relationship: is_conjugate_base_of CHEBI:52719 ! 2-chloroimidazolium ion [Term] id: CHEBI:52722 name: lactacystin alt_id: CHEBI:468041 def: "L-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group." [] synonym: "C15H24N2O7S" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1/f/h16-17,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=DAQAKHDKYAWHCG-QDTLSDKRDB" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:133343-34-7 "CAS Registry Number" is_a: CHEBI:24995 ! lactam is_a: CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:52723 name: tris(1,10-phenanthroline)ruthenium(II) dichloride dihydrate def: "The dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt." [] synonym: "C36H28Cl2N6O2Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C12H8N2.2ClH.2H2O.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;/h3*1-8H;2*1H;2*1H2;/q;;;;;;;+2/p-2/f3C12H8N2.2Cl.2H2O.Ru/h;;;2*1h;;;/q;;;2*-1;;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WRAOQAUYBAGBEE-BXBSYYIOCH" RELATED InChIKey [ChEBI:] synonym: "O.O.[Cl-].[Cl-].C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1" RELATED SMILES [ChEBI:] synonym: "tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+) dichloride dihydrate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35505 ! hydrate is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:36409 ! tris(1,10-phenanthroline)ruthenium(2+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52724 name: PS-519 def: "A beta-lactone proteasome inhibitor derived from lactacystin." [] synonym: "(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8+,9+,12-/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=KMXHEXRPYSXLRN-PAHIGXAJDP" RELATED InChIKey [ChEBI:] xref: Beilstein:8492768 "Beilstein Registry Number" is_a: CHEBI:24995 ! lactam is_a: CHEBI:49043 ! beta-lactone relationship: has_functional_parent CHEBI:52722 ! lactacystin relationship: has_role CHEBI:52726 ! proteasome inhibitor [Term] id: CHEBI:52725 name: DY-782 def: "An organic sodium salt that has formula C39H48N2Na2O12S3." [] synonym: "[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C39H48N2Na2O12S3" RELATED FORMULA [ChEBI:] synonym: "disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2/fC39H48N2O12S3.2Na/h42H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=BQWMYHMBFOJBQN-MPCXGDIGCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52740 ! DY-782(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52726 name: proteasome inhibitor def: "A drug that blocks the action of proteasomes, cellular complexes that break down proteins." [] synonym: "proteasome inhibitors" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:52727 name: ethyl nile blue A def: "The sulfate salt of ethyl nile blue." [] synonym: "[O-]S([O-])(=O)=O.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "bis[9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium] sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H48N6O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C22H24N3O.H2O4S/c2*1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3;1-5(2,3)4/h2*7-14,23H,4-6H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2/f2C22H24N3O.O4S/q2m;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UCIQONDPJKEQDP-FALBFDKLCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:51337 ! organic sulfate salt relationship: has_part CHEBI:52728 ! ethyl nile blue(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52728 name: ethyl nile blue(1+) def: "The cation of ethyl nile blue." [] synonym: "9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24N3O" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24N3O/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3/h7-14,23H,4-6H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPEBOQVOGKJLLV-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:52729 name: Eu(tta)3DEADIT def: "A europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units." [] synonym: "C51H36EuF9N8O6S3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc(cc1)-c1nc([nH]c(n1)-n1[nH]cc2ccccc12)-n1[nH]cc2ccccc12.FC(F)(F)C(\\O[Eu](O\\C(=C/C(=O)c1cccs1)C(F)(F)F)O\\C(=C/C(=O)c1cccs1)C(F)(F)F)=C\\C(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "{4-[4,6-di(1H-indazol-1-yl-kappaN(2))-1,3,5-triazin-2-yl-kappaN(5)]-N,N-diethylaniline}{tris[4,4,4-trifluoro-3-(hydroxy-kappaO)-1-(thiophen-2-yl)but-2-en-1-onato-kappaO]}europium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37268 ! europium coordination entity relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52730 name: 5-alkenylresorcinol def: "A resorcinol compound having an alkenyl substituent at the 5-position." [] synonym: "5-alkenylresorcinols" RELATED [ChEBI:] synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:] is_a: CHEBI:33572 ! resorcinols relationship: has_functional_parent CHEBI:27810 ! resorcinol [Term] id: CHEBI:52731 name: 5-alkatrienylresorcinol def: "A resorcinol compound having an alkatrienyl substituent at the 5-position." [] synonym: "5-alkatrienylresorcinols" RELATED [ChEBI:] synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:] is_a: CHEBI:33572 ! resorcinols relationship: has_functional_parent CHEBI:27810 ! resorcinol [Term] id: CHEBI:52732 name: phallacidin def: "A homodetic bicyclic heptapeptide having a sulfide bridge." [] synonym: "(2R)-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-26-isopropyl-6-methyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl](hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@]([H])([C@@H](O)C(O)=O)C(=O)N2" RELATED SMILES [ChEBI:] synonym: "C37H50N8O13S" RELATED FORMULA [ChEBI:] synonym: "cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide" RELATED [ChemIDplus:] synonym: "InChI=1/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)/t16-,17-,21-,22-,23-,24-,25-,26+,27+,37+/m0/s1/f/h38-41,43-44,56H" RELATED InChI [ChEBI:] synonym: "InChIKey=KUBDTFZQCYLLGC-KJZIESJJDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3646204 "Beilstein Registry Number" xref: Beilstein:604129 "Beilstein Registry Number" xref: Beilstein:8607640 "Beilstein Registry Number" xref: ChemIDplus:26645-35-2 "CAS Registry Number" is_a: CHEBI:24613 ! homodetic cyclic peptide [Term] id: CHEBI:52733 name: dieuropium trioxide nanoparticle def: "A nanoparticle consisting of dieuropium trioxide." [] synonym: "dieuropium trioxide nanoparticles" RELATED [ChEBI:] synonym: "Eu2O3 nanoparticle" RELATED [ChEBI:] is_a: CHEBI:52855 ! inorganic nanoparticle relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52734 name: birch yellow 580 def: "A nanocrystalline fluorescent dye with an emission wavelength of 581 nm." [] synonym: "Evitag580" RELATED [ChEBI:] is_a: CHEBI:52529 ! nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52735 name: azurite def: "A mineral-based fluorescent blue dye." [] synonym: "Azurite blue" RELATED [ChemIDplus:] xref: ChemIDplus:1319-45-5 "CAS Registry Number" is_a: CHEBI:46662 ! mineral relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52736 name: FluorX is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52737 name: FluorX 5-isomer synonym: "InChI=1/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)18-8-5-15(12-21(18)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)/f/h28,31,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=HAKKVJHTMKXGOT-OBFRYARCCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:] is_a: CHEBI:52736 ! FluorX relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52738 name: aroyl group def: "An undefined arene- or heteroarenecarbonyl group." [] is_a: CHEBI:27207 ! univalent carboacyl group [Term] id: CHEBI:52739 name: FluorX 6-isomer synonym: "InChI=1/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)21-12-15(5-8-18(21)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)/f/h28,31,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=WSKBRFDZDFZNSQ-OBFRYARCCQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:] is_a: CHEBI:52736 ! FluorX relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52740 name: DY-782(2-) def: "The anion of DY-782." [] synonym: "2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C39H48N2O12S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2/fC39H48N2O12S3/h42H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNVPTVBOZDYWJL-PZPRNTCLCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52741 name: (2-chloroethyl)phosphonic acid def: "A phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom." [] synonym: "(2-chloroethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Cepa" RELATED [ChemIDplus:] synonym: "2-Chloraethyl-phosphonsaeure" RELATED [ChemIDplus:] synonym: "2-Chloroethanephosphonic acid" RELATED [ChemIDplus:] synonym: "Acide chloro-2-ethyl-phosphonique" RELATED [ChemIDplus:] synonym: "C2H6ClO3P" RELATED FORMULA [ChEBI:] synonym: "Chloroethylphosphonic acid" RELATED [ChemIDplus:] synonym: "Ethephon" RELATED BRAND_NAME [SUBMITTER:] synonym: "InChI=1/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDPGUMQDCGORJQ-NUMVZRSTCH" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)CCCl" RELATED SMILES [ChEBI:] xref: Beilstein:1751208 "Beilstein Registry Number" xref: ChemIDplus:16672-87-0 "CAS Registry Number" xref: Gmelin:745885 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16672-87-0 "CAS Registry Number" is_a: CHEBI:26069 ! phosphonic acids relationship: has_role CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:52742 name: D-ribofuranose 5-phosphate def: "The furanose form of D-ribose 5-phosphate." [] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KTVPXOYAKDPRHY-ZWPCRUHNDF" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Ribose 5-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:4300-28-1 "CAS Registry Number" xref: SUBMITTER:C00117 "KEGG COMPOUND" is_a: CHEBI:17797 ! D-ribose 5-phosphate relationship: has_functional_parent CHEBI:47013 ! D-ribofuranose [Term] id: CHEBI:52743 name: bromine-79 atom def: "The stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2." [] synonym: "(79)35Br" RELATED [IUPAC:] synonym: "(79)Br" RELATED [IUPAC:] synonym: "[79Br]" RELATED SMILES [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "bromine-79" RELATED [ChEBI:] synonym: "InChI=1/Br/i1-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKBOTKDWSSQWDR-BJUDXGSMEW" RELATED InChIKey [ChEBI:] is_a: CHEBI:22927 ! bromine atom [Term] id: CHEBI:52744 name: fort orange 600 def: "A nanocrystalline fluorescent dye with an emission wavelength of 600 nm." [] synonym: "Evitag600" RELATED [ChEBI:] is_a: CHEBI:52529 ! nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52745 name: 5-(N-hexadecanoyl)aminofluorescin def: "A fluorescin compound having a hexadecanoylamino substituent at the 5-position." [] synonym: "5-(hexadecanoylamino)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H43NO6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12" RELATED SMILES [ChEBI:] synonym: "haf" RELATED [ChEBI:] synonym: "InChI=1/C36H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)37-25-16-19-28(31(22-25)36(41)42)35-29-20-17-26(38)23-32(29)43-33-24-27(39)18-21-30(33)35/h16-24,38H,2-15H2,1H3,(H,37,40)(H,41,42)/f/h37,41H" RELATED InChI [ChEBI:] synonym: "InChIKey=NIOAQWNBYGPMHJ-GNCYQDHSCG" RELATED InChIKey [ChEBI:] xref: Beilstein:6551409 "Beilstein Registry Number" is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:48470 ! amidobenzoic acid relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52746 name: hemo red 720 def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 720 nm." [] synonym: "Evitag CdTe720" RELATED [ChEBI:] is_a: CHEBI:52674 ! cadmium telluride nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52747 name: hops yellow 560 def: "A quantum dot fluorescent dye with an emission wavelength of 560 nm." [] synonym: "Evitag 560" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52748 name: Ir(Cn)2(acac) def: "An iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units." [] synonym: "bis[7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl-kappaN(3))-2-oxo-2H-chromen-4-yl-kappaC(4)][4-(hydroxy-kappaO)pent-3-en-2-onato-kappaO]iridium" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H47IrN6O6" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c([Ir](O\\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5n4C)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4n3C)c(=O)oc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:52647 ! organoiridium compound is_a: CHEBI:52667 ! iridium coordination entity relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52749 name: Ir(Cs)2(acac) def: "An iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units." [] synonym: "bis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(diethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)][4-(hydroxy-kappaO)pent-3-en-2-onato-kappaO]iridium" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H41IrN4O6S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c([Ir](O\\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5s4)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4s3)c(=O)oc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:52647 ! organoiridium compound is_a: CHEBI:52667 ! iridium coordination entity relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52750 name: Lake Placid 490 def: "A nanocrystalline fluorescent dye with an emission wavelength of 490 nm." [] synonym: "Evitag490" RELATED [ChEBI:] is_a: CHEBI:52529 ! nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52751 name: magnesium orange G def: "A magnesium salt of a bis-sulfonated phenylazonaphthalene." [] synonym: "C16H10MgN2O7S2.8H2O" RELATED FORMULA [ChEBI:] synonym: "C16H26MgN2O15S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H12N2O7S2.Mg.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;8*1H2/q;+2;;;;;;;;/p-2/b18-17+;;;;;;;;;/fC16H10N2O7S2.Mg.8H2O/q-2;m;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MKXPDWQVFOKKOH-XLCDFGDQDP" RELATED InChIKey [ChEBI:] synonym: "magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate octahydrate" RELATED [IUPAC:] synonym: "magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7244995 "Beilstein Registry Number" is_a: CHEBI:33975 ! magnesium salt is_a: CHEBI:37533 ! azo compound relationship: has_part CHEBI:52967 ! magnesium orange G(2-) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52752 name: maple red-orange 620 def: "A nanocrystalline fluorescent dye with an emission wavelength of 620 nm." [] synonym: "Evitag620" RELATED [ChEBI:] is_a: CHEBI:52529 ! nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52753 name: perylenediimide def: "The 3,4,9,10-tetracarboxylic diimide derivative of perylene." [] synonym: "3,4,9,10-Perylenetetracarboxylic acid diimide" RELATED [ChemIDplus:] synonym: "Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone" RELATED [ChemIDplus:] synonym: "C24H10N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)/f/h25-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=KJOLVZJFMDVPGB-SPEPDGBUCZ" RELATED InChIKey [ChEBI:] synonym: "isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone" EXACT IUPAC_NAME [IUPAC:] synonym: "O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O" RELATED SMILES [ChEBI:] synonym: "Perylene-3,4:9,10-tetracarboxydiimide" RELATED [ChemIDplus:] synonym: "Perylimid" RELATED [ChemIDplus:] xref: Beilstein:358462 "Beilstein Registry Number" xref: ChemIDplus:81-33-4 "CAS Registry Number" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38166 ! organic heteropolycyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52754 name: Qdot 525 def: "A quantum dot fluorescent dye with an emission wavelength of 524 nm." [] synonym: "QD525" RELATED [ChEBI:] synonym: "Quantum Dot 525" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52755 name: Qdot 565 def: "A quantum dot fluorescent dye with an emission wavelength of 564 nm." [] synonym: "QD565" RELATED [ChEBI:] synonym: "Quantum Dot 565" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52756 name: Qdot 585 def: "A quantum dot fluorescent dye with an emission wavelength of 585 nm." [] synonym: "QD585" RELATED [ChEBI:] synonym: "Quantum Dot 585" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52757 name: Qdot 605 def: "A quantum dot fluorescent dye with an emission wavelength of 604 nm." [] synonym: "QD605" RELATED [ChEBI:] synonym: "Quantum Dot 605" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52758 name: germanium-73 atom def: "The stable isotope of germanium with relative atomic mass 72.923459, 7.73 atom percent natural abundance and nuclear spin 9/2." [] synonym: "(73)32Ge" RELATED [IUPAC:] synonym: "(73)Ge" RELATED [IUPAC:] synonym: "[73Ge]" RELATED SMILES [ChEBI:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "germanium-73" RELATED [ChEBI:] synonym: "InChI=1/Ge/i1+0" RELATED InChI [ChEBI:] synonym: "InChIKey=GNPVGFCGXDBREM-IGMARMGPEB" RELATED InChIKey [ChEBI:] is_a: CHEBI:30441 ! germanium atom [Term] id: CHEBI:52759 name: Qdot 655 def: "A quantum dot fluorescent dye with an emission wavelength of 654 nm." [] synonym: "QD655" RELATED [ChEBI:] synonym: "Quantum Dot 655" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52760 name: Qdot 705 def: "A quantum dot fluorescent dye with an emission wavelength of 706 nm." [] synonym: "QD705" RELATED [ChEBI:] synonym: "Quantum Dot 705" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52761 name: zinc-67 def: "The stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(67)30Zn" RELATED [IUPAC:] synonym: "(67)Zn" RELATED [IUPAC:] synonym: "[67Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn/i1+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HCHKCACWOHOZIP-NJFSPNSNEG" RELATED InChIKey [ChEBI:] synonym: "Zn" RELATED FORMULA [ChEBI:] is_a: CHEBI:30185 ! zinc(0) [Term] id: CHEBI:52762 name: Qdot 800 def: "A quantum dot fluorescent dye with an emission wavelength of 799 nm." [] synonym: "QD800" RELATED [ChEBI:] synonym: "Quantum Dot 800" RELATED [ChEBI:] is_a: CHEBI:50853 ! quantum dot relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52763 name: magnesium-25 atom def: "The stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2." [] synonym: "(25)12Mg" RELATED [IUPAC:] synonym: "(25)Mg" RELATED [IUPAC:] synonym: "[25Mg]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg/i1+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYYHWMGAXLPEAU-OUBTZVSYEY" RELATED InChIKey [ChEBI:] synonym: "magnesium-25" RELATED [ChEBI:] synonym: "Mg" RELATED FORMULA [ChEBI:] is_a: CHEBI:25107 ! magnesium atom [Term] id: CHEBI:52764 name: rhodamine green def: "A xanthene dye of absorption wavelength 497 nm and emission wavelength 523 nm." [] is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52765 name: rhodamine green 5-isomer def: "The 5-isomer of rhodamine green." [] synonym: "6-amino-9-(2,4-dicarboxyphenyl)-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H15N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1/fC21H15N2O5/h22,24,26H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ONTCUDVUGYVDSS-VAAPYKGTCK" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:52764 ! rhodamine green relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52766 name: rhodamine green 6-isomer def: "The 6-isomer of rhodamine green." [] synonym: "6-amino-9-(2,5-dicarboxyphenyl)-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H15N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1/fC21H15N2O5/h22,24,26H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QQEYEWAWPJNTTJ-VAAPYKGTCI" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:52764 ! rhodamine green relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:527669 name: N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide alt_id: CHEBI:43199 is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:29348 ! fatty amide [Term] id: CHEBI:52767 name: rhodamine red-X def: "A sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm." [] synonym: "5-[(5-carboxypentyl)sulfamoyl]-2-[6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H41N3O8S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H41N3O8S2/c1-5-35(6-2)23-13-16-26-29(20-23)44-30-21-24(36(7-3)8-4)14-17-27(30)33(26)28-18-15-25(22-31(28)46(41,42)43)45(39,40)34-19-11-9-10-12-32(37)38/h13-18,20-22,34H,5-12,19H2,1-4H3,(H-,37,38,41,42,43)/f/h37H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLXOKMFKGASILN-YLHGWYNBCT" RELATED InChIKey [ChEBI:] xref: Beilstein:9829276 "Beilstein Registry Number" is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52768 name: hycanthone alt_id: CHEBI:126812 def: "A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position." [] synonym: "1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one" RELATED [ChemIDplus:] synonym: "1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one" RELATED [ChemIDplus:] synonym: "1-(2-diethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one" RELATED [ChEBI:] synonym: "1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2O2S" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12" RELATED SMILES [ChEBI:] synonym: "hicantona" RELATED INN [ChemIDplus:] synonym: "Hycanthon" RELATED [ChemIDplus:] synonym: "hycanthone" RELATED INN [KEGG DRUG:] synonym: "Hycanthone" EXACT [KEGG DRUG:] synonym: "hycanthonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MFZWMTSUNYWVBU-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Lucanthone metabolite" RELATED [ChemIDplus:] xref: Beilstein:1402722 "Beilstein Registry Number" xref: ChemIDplus:3105-97-3 "CAS Registry Number" xref: KEGG DRUG:3105-97-3 "CAS Registry Number" xref: KEGG DRUG:D00541 "KEGG DRUG" xref: Patent:NL6410359 "Patent" xref: Patent:US3294803 "Patent" xref: Patent:US3312598 "Patent" is_a: CHEBI:50930 ! thioxanthenes relationship: has_functional_parent CHEBI:51052 ! lucanthone relationship: has_role CHEBI:38941 ! schistosomicide drug [Term] id: CHEBI:52769 name: snake-eye red 900 def: "A nanocrystalline cadmium telluride fluorescent dye with an emission wavelength of 878 nm." [] synonym: "EvitagCdTe900" RELATED [ChEBI:] is_a: CHEBI:52674 ! cadmium telluride nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52770 name: succinyl-Leu-Leu-Val-Tyr-7-amino-4-methylcoumarin def: "A tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal." [] synonym: "4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "C40H53N5O10" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H53N5O10/c1-21(2)16-29(42-33(47)14-15-34(48)49)38(52)43-30(17-22(3)4)39(53)45-36(23(5)6)40(54)44-31(19-25-8-11-27(46)12-9-25)37(51)41-26-10-13-28-24(7)18-35(50)55-32(28)20-26/h8-13,18,20-23,29-31,36,46H,14-17,19H2,1-7H3,(H,41,51)(H,42,47)(H,43,52)(H,44,54)(H,45,53)(H,48,49)/t29-,30-,31-,36-/m0/s1/f/h41-45,48H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVFAEQZFLBGVRM-RTIJPVNSDY" RELATED InChIKey [ChEBI:] synonym: "N-(3-carboxypropanoyl)-L-leucyl-L-leucyl-L-valyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Succinyl-leu-leu-val-tyr-7-amido-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "S6510_sigma" RELATED [SUBMITTER:] synonym: "Suc-leu-leu-val-tyr-7-amino-4-methylcoumarin" RELATED [ChemIDplus:] synonym: "Suc-Leu-Leu-Val-Tyr-AMC" RELATED [SUBMITTER:] synonym: "Suc-leu-leu-val-tyr-mca" RELATED [ChemIDplus:] synonym: "Suc-LLVY-AMC" RELATED [SUBMITTER:] synonym: "Suc-LLVY-mca" RELATED [ChemIDplus:] synonym: "Succinyl-leucyl-leucyl-valyl-tyrosyl-methylcoumarinamide" RELATED [ChemIDplus:] xref: Beilstein:6887904 "Beilstein Registry Number" xref: ChemIDplus:94367-21-2 "CAS Registry Number" is_a: CHEBI:48030 ! tetrapeptide is_a: CHEBI:51769 ! 7-aminocoumarin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52771 name: 4-(4-diethylaminostyryl)-1-methylpyridinium iodide def: "A pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position." [] synonym: "4-(4-Diethylaminostyryl)-N-methylpyridinium iodide" RELATED [ChemIDplus:] synonym: "4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "C18H23IN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H23N2.HI/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1/fC18H23N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WIPKWLIHFGTFQV-PGLWQBPACS" RELATED InChIKey [ChEBI:] xref: Beilstein:6101936 "Beilstein Registry Number" xref: ChemIDplus:105802-46-8 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:52920 ! 4-(4-diethylaminostyryl)-1-methylpyridinium relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52773 name: alpha-D-glucosiduronic acid alt_id: CHEBI:10253 alt_id: CHEBI:13777 alt_id: CHEBI:22396 def: "A glucosiduronic acid in which the glucuronic moiety has alpha-D stereochemistry." [] synonym: "alpha-D-Glucuronoside" RELATED [KEGG COMPOUND:] synonym: "alpha-D-glucuronosides" RELATED [ChEBI:] synonym: "C6H9O7R" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06370 "KEGG COMPOUND" is_a: CHEBI:24302 ! glucosiduronic acid [Term] id: CHEBI:52774 name: pentane-2,3-dione alt_id: CHEBI:420958 def: "Pentane substituted at the 2- and 3-positions by oxo groups." [] synonym: "2,3-Pentanedione" RELATED [ChemIDplus:] synonym: "Acetyl propionyl" RELATED [ChemIDplus:] synonym: "Acetylpropionyl" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TZMFJUDUGYTVRY-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "pentane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1699638 "Beilstein Registry Number" xref: ChemIDplus:600-14-6 "CAS Registry Number" is_a: CHEBI:51869 ! alpha-diketone relationship: has_parent_hydride CHEBI:37830 ! pentane [Term] id: CHEBI:52775 name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid def: "A UDP-amino sugar that has formula C17H25N3O18P2." [] synonym: "C17H25N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1/f/h18-19,27,30,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-CGKIOMAKDS" RELATED InChIKey [ChEBI:] synonym: "uridine 5-{3-[2-(acetylamino)-2-deoxy-D-glucopyranosyluronic acid] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C04573 "KEGG COMPOUND" is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:4178 ! D-glucuronic acid relationship: is_conjugate_acid_of CHEBI:15886 ! UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate [Term] id: CHEBI:52776 name: topaz is_a: CHEBI:52529 ! nanocrystal relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52778 name: tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II) def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units." [] synonym: "c1ccc(cc1)C1=CC=[N]2c3c1ccc1C(=CC=[N](c31)[Ru++]2123[N]4=CC=C(c5ccccc5)c5ccc6C(=CC=[N]1c6c45)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2c2c1ccc1C(=CC=[N]3c21)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C72H48N6Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C24H16N2.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLIDTNABLVSBK-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "tris(4,7-diphenyl-1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:314704 "Gmelin Registry Number" is_a: CHEBI:35733 ! ruthenium coordination entity relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52780 name: X-rhod-1 def: "A fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle." [] synonym: "9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "C60H67BrN4O19" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C60H67N4O19.BrH/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60;/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3;1H/q+1;/p-1/fC60H67N4O19.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPFIISQEADXBEO-DEHKOGRYCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:48369 ! organic bromide salt is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_parent_hydride CHEBI:52655 ! 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium relationship: has_part CHEBI:52935 ! X-rhod-1(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52781 name: C3-oxacyanine alt_id: CHEBI:228312 alt_id: CHEBI:51894 alt_id: CHEBI:52034 def: "A C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3,3'-Diethyl-2,2'-oxadicarbocyanine iodide" RELATED [ChemIDplus:] synonym: "3,3'-Diethyloxacarbocyanine iodide" RELATED [ChemIDplus:] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C21H21IN2O2" RELATED FORMULA [ChEBI:] synonym: "C3-Oxacyanine" EXACT [ChEBI:] synonym: "CYA1 [3,3-diethyloxacarbo]" RELATED [ChEBI:] synonym: "DOCI dye" RELATED [ChEBI:] synonym: "InChI=1/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1/fC21H21N2O2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FIZZUEJIOKEFFZ-RHNAGVNSCP" RELATED InChIKey [ChEBI:] synonym: "Oxacarbocyanine (C3)" RELATED [ChEBI:] xref: Beilstein:3898542 "Beilstein Registry Number" xref: ChemIDplus:905-96-4 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50356 ! organic iodide salt is_a: CHEBI:51548 ! 1,3-benzoxazoles relationship: has_part CHEBI:52812 ! C3-oxacyanine cation relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52782 name: O-acyl carbohydrate is_a: CHEBI:23008 ! carbohydrate [Term] id: CHEBI:52783 name: 2-[4-(dimethylamino)styryl]-1-methylpyridinium def: "A pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position." [] synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)\\C=C\\c1cccc[n+]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19N2/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3/h4-13H,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJWUQHBYOGZTTM-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:3908606 "Beilstein Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:50334 ! pyridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52785 name: 2-(E)-O-feruloyl-D-galactaric acid def: "O-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration." [] synonym: "2'-(E)-O-Feruloyl-D-galactaric acid" RELATED [KEGG COMPOUND:] synonym: "2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1ccc(O)c(OC)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H18O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZRAOXRUPYISEN-UQXRSROKDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:6772911 "Beilstein Registry Number" xref: KEGG COMPOUND:C03156 "KEGG COMPOUND" is_a: CHEBI:16590 ! O-feruloylgalactaric acid relationship: has_functional_parent CHEBI:30852 ! galactaric acid [Term] id: CHEBI:52786 name: cryptocyanin cation def: "A cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends." [] synonym: "1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C25H25N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H25N2/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVRUNVZRBXNONE-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:52837 ! quinolinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52787 name: dithiazanine def: "A cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends." [] synonym: "3,3'-diethylthiadicarbocyanine" RELATED [ChEBI:] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C23H23N2S2" RELATED FORMULA [ChEBI:] synonym: "Dithiazanine" EXACT [ChemIDplus:] synonym: "Dithiazaninum" RELATED [ChemIDplus:] synonym: "InChI=1/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYXWDSGGZAMYFZ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7187-55-5 "CAS Registry Number" is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52788 name: acridine orange cation def: "The monoprotonated form of 3,6-bis(dimethylamino)acridine." [] synonym: "[H+].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C17H20N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1/fC17H19N3.H/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DPKHZNPWBDQZCN-VOTAKNNWCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:51803 ! aminoacridine is_a: CHEBI:52839 ! acridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52789 name: acridine yellow cation def: "The monoprotonated form of 2,7-dimethylacridine-3,6-diamine." [] synonym: "[H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N" RELATED SMILES [ChEBI:] synonym: "C15H16N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3/p+1/fC15H15N3.H/q;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGHJYCKSBMCGRK-MUFXULPMCA" RELATED InChIKey [ChEBI:] xref: Beilstein:3971129 "Beilstein Registry Number" is_a: CHEBI:51803 ! aminoacridine is_a: CHEBI:52839 ! acridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52790 name: Alexa Fluor 480(3-) def: "The anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate." [] synonym: "2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H11N2O11S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-3/fC21H11N2O11S2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OWJHMOVSIFSCKQ-TWLDAVBLCX" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52791 name: Alexa Fluor 430(1-) def: "A chromenone that has formula C27H27F3NO9S." [] synonym: "[9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H27F3NO9S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2C1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28F3NO9S/c1-26(2)13-15(14-41(36,37)38)16-10-18-20(27(28,29)30)12-25(35)39-21(18)11-17(16)19(26)6-4-3-5-7-24(34)40-31-22(32)8-9-23(31)33/h10-13,19H,3-9,14H2,1-2H3,(H,36,37,38)/p-1/fC27H27F3NO9S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGZAMNKHXVUYLI-CUWVDUPPCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:38445 ! chromenone relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52792 name: ATTO 465-2(1+) def: "The cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine." [] synonym: "3,6-diamino-10-(3-carboxypropyl)acridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18N3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H17N3O2/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22)/p+1/fC17H18N3O2/h21H,18-19H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPFZFJUTVZNUOZ-DJHWGLMICD" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51803 ! aminoacridine is_a: CHEBI:52839 ! acridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52793 name: ATTO 495-2(1+) def: "The cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine." [] synonym: "10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N3O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25N3O2/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26/h7-10,12-14H,5-6,11H2,1-4H3/p+1/fC21H26N3O2/h25H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKQMNDVKTPYYKZ-CCJYQVJRCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51803 ! aminoacridine is_a: CHEBI:52839 ! acridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52794 name: beta-L-aspartylhydroxamic acid alt_id: CHEBI:203267 def: "L-Asparagine hydroxylated at N-4." [] synonym: "(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aspartohydroxamic acid" RELATED [ChEBI:] synonym: "beta-L-Aspartylhydroxamate" RELATED [KEGG COMPOUND:] synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBYVTTSIVDYQSO-WHFJSZMODX" RELATED InChIKey [ChEBI:] synonym: "L-Asparaginsaeure-4-hydroxyamid" RELATED [ChEBI:] synonym: "L-aspartic acid beta-hydroxamate" RELATED [ChEBI:] synonym: "N(4)-hydroxy-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CC(=O)NO)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1725124 "Beilstein Registry Number" xref: KEGG COMPOUND:C03124 "KEGG COMPOUND" is_a: CHEBI:24650 ! hydroxamic acid relationship: has_functional_parent CHEBI:17196 ! L-asparagine [Term] id: CHEBI:52795 name: ATTO 520-2(1+) def: "The cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene." [] synonym: "C22H27N2O3" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N2O3/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20/h9-12,23H,5-8H2,1-4H3,(H,25,26)/p+1/b24-19-/fC22H27N2O3/h24-25H/q+1/b" RELATED InChI [ChEBI:] synonym: "InChIKey=PUXJFVSSOFFDHC-PVAWQTDQDJ" RELATED InChIKey [ChEBI:] synonym: "N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52796 name: ATTO 565 meta-isomer(1+) def: "The meta-isomer of ATTO 565 cation." [] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H31N2O5" RELATED FORMULA [ChEBI:] synonym: "CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1/fC31H31N2O5/h34,36H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSUSGWOUEVOMBB-LOQNGULPCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52797 name: ATTO 565 para-isomer(1+) def: "The para-isomer of ATTO 565 cation." [] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H31N2O5" RELATED FORMULA [ChEBI:] synonym: "CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1/fC31H31N2O5/h34,36H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWNKPXFFZSWCLF-LOQNGULPCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52798 name: ATTO 590 para-isomer(1+) def: "The para-isomer of ATTO 590 cation." [] synonym: "6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37N2O5" RELATED FORMULA [ChEBI:] synonym: "CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H36N2O5/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42)/p+1/fC36H37N2O5/h39,41H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DTNVZBLKMGRFER-ZRLDGZOZCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52799 name: ATTO 590 meta-isomer(1+) def: "The meta-isomer of ATTO 590 cation." [] synonym: "6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H39N2O5" RELATED FORMULA [ChEBI:] synonym: "CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H38N2O5/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43)/p+1/fC37H39N2O5/h40,42H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=USDJZBOGKDODDO-YDVPPFQXCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:5280 name: gatifloxacin alt_id: CHEBI:101712 def: "Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes." [] synonym: "1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid" RELATED [ChEMBL:] synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AM 1155" RELATED [KEGG COMPOUND:] synonym: "C19H22FN3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "gatifloxacin" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBOMFCQGDBHNK-LNNLXFCOCM" RELATED InChIKey [ChEBI:] xref: Beilstein:7445861 "Beilstein Registry Number" xref: ChEMBL:10737746 "PubMed citation" xref: ChEMBL:12190308 "PubMed citation" xref: ChEMBL:12620077 "PubMed citation" xref: ChEMBL:12873512 "PubMed citation" xref: ChEMBL:12904069 "PubMed citation" xref: ChEMBL:15125930 "PubMed citation" xref: ChEMBL:15745831 "PubMed citation" xref: ChEMBL:15911273 "PubMed citation" xref: ChEMBL:16078842 "PubMed citation" xref: ChEMBL:16337791 "PubMed citation" xref: ChEMBL:16554151 "PubMed citation" xref: ChEMBL:16759086 "PubMed citation" xref: ChEMBL:17043111 "PubMed citation" xref: ChEMBL:17043131 "PubMed citation" xref: ChEMBL:17064062 "PubMed citation" xref: ChEMBL:17116666 "PubMed citation" xref: ChEMBL:17116668 "PubMed citation" xref: ChEMBL:17157008 "PubMed citation" xref: ChEMBL:17220425 "PubMed citation" xref: ChEMBL:17261623 "PubMed citation" xref: ChEMBL:17276057 "PubMed citation" xref: ChEMBL:17296740 "PubMed citation" xref: ChEMBL:17325221 "PubMed citation" xref: ChEMBL:17387152 "PubMed citation" xref: ChEMBL:17804222 "PubMed citation" xref: ChEMBL:17933535 "PubMed citation" xref: ChEMBL:17960928 "PubMed citation" xref: ChEMBL:18078756 "PubMed citation" xref: ChEMBL:18304818 "PubMed citation" xref: ChEMBL:7473575 "PubMed citation" xref: ChemIDplus:112811-59-3 "CAS Registry Number" xref: DrugBank:112811-59-3 "CAS Registry Number" xref: DrugBank:DB01044 "DrugBank" xref: Gmelin:2281206 "Gmelin Registry Number" xref: KEGG COMPOUND:112811-59-3 "CAS Registry Number" xref: KEGG COMPOUND:C07661 "KEGG COMPOUND" xref: KEGG DRUG:D08011 "KEGG DRUG" xref: Patent:EP230295 "Patent" xref: Patent:US4980470 "Patent" is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:50750 ! topoisomerase II inhibitor [Term] id: CHEBI:52800 name: ATTO 610-2(1+) def: "The cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H31N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H30N2O2/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25/h9-10,13-16H,5-8,11-12H2,1-4H3/p+1/fC25H31N2O2/h28H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZATJNJILYGVNCV-RXHVHSFDCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52801 name: ATTO 635-2(1+) def: "The cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline." [] synonym: "1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H35N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H34N2O2/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5/h10-11,13-17H,8-9,12H2,1-7H3/p+1/fC28H35N2O2/h31H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YASIJCFIVBXZFO-HNOFJPQTCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:528012 name: imidodiphosphoric acid alt_id: CHEBI:39873 is_a: CHEBI:33457 ! phosphorus oxoacid [Term] id: CHEBI:52802 name: BoBo-1(4+) def: "The cationic form of BoBo-1, a symmetrical cyanine dye." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "C41H54N6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H54N6S2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=OUIWRUVXYIBBQY-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52803 name: BoBo-3(4+) def: "The cationic form of BoBo-3, a symmetrical cyanine dye." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "C45H58N6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H58N6S2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=FITLPWMOYIANJO-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52804 name: C3-indocyanine cation def: "The cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C27H33N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUIDNHIQNRMZGS-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52805 name: C5-oxacyanine cation def: "The cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C23H23N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAGJCLDZLVQVPR-UHFFFAOYAH" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:51548 ! 1,3-benzoxazoles is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52806 name: C3-thiacarbocyanine cation def: "The cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC" RELATED SMILES [ChEBI:] synonym: "C21H21N2S2" RELATED FORMULA [ChEBI:] synonym: "Dithiazanine" RELATED [ChemIDplus:] synonym: "Dithiazaninum" RELATED [ChemIDplus:] synonym: "InChI=1/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JGLWGLKNDHZFAP-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7187-55-5 "CAS Registry Number" is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52807 name: C5-indocyanine cation def: "The cationic form of a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C29H35N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H35N2/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2/h9-21H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYFRKHUJZPDPDS-UHFFFAOYAU" RELATED InChIKey [ChEBI:] is_a: CHEBI:37989 ! Cy5 dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52812 name: C3-oxacyanine cation def: "The cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3,3'-Diethyloxacarbocyanine" RELATED [ChemIDplus:] synonym: "3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C21H21N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VZUFSMBGWBLOCB-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:37069-75-3 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:51548 ! 1,3-benzoxazoles is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52813 name: C7-indocyanine cation def: "The cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end." [] synonym: "1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C31H37N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C31H37N2/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2/h9-23H,7-8H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHNWVIARBYOXLM-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52814 name: C7-oxacyanine cation def: "The cationic form of a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C25H25N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H25N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFMAIXBXQGUOBW-UHFFFAOYAU" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:51548 ! 1,3-benzoxazoles is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52815 name: cresyl violet def: "A cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine." [] synonym: "5,9-diaminobenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H12N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8H,17-18H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHRJOYDLBMLIFJ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:3910949 "Beilstein Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52816 name: 4-(4-dihexadecylaminostyryl)-N-methylpyridium def: "A pyridinium cation with a methyl substituent at the 1-position and a 4-(dihexadecylamino)styryl substituent at the 4-position." [] synonym: "4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C46H79N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C46H79N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45/h32-39,42-43H,4-31,40-41H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEJDJGWZQZQVEQ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:50334 ! pyridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52817 name: dilC18(5)(1+) def: "The cationic form of a C5 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." [] synonym: "2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C61H99N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C61H99N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLLQMAQKNZBSAI-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37989 ! Cy5 dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52818 name: dilC18(3)(1+) def: "The cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." [] synonym: "1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine" RELATED [ChemIDplus:] synonym: "1,1'-Dotic" RELATED [ChemIDplus:] synonym: "2-(3-(1,3-Dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl)-3,3-dimethyl-1-octadecyl-3H-indolium" RELATED [ChemIDplus:] synonym: "2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-Dioctadecylindocarbocyanine" RELATED [ChemIDplus:] synonym: "[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C59H97N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IJRJBQGVWNVZSA-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:40957-95-7 "CAS Registry Number" is_a: CHEBI:37989 ! Cy5 dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52819 name: diOC18(3)(1+) def: "The cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end." [] synonym: "3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "C53H85N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C53H85N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVZNYHIJJRAIQL-UHFFFAOYAN" RELATED InChIKey [ChEBI:] is_a: CHEBI:37987 ! Cy3 dye is_a: CHEBI:51548 ! 1,3-benzoxazoles is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52820 name: diIC18(7)(1+) def: "The cationic form of a C7 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end." [] synonym: "2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" RELATED SMILES [ChEBI:] synonym: "C63H101N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C63H101N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SZNXJAAOEKPPMN-UHFFFAOYAU" RELATED InChIKey [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52821 name: DY-631(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H46N2O9S2/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1/fC36H45N2O9S2/h39H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJTQASBWGKXGQP-YLJVHBRTCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52822 name: DY-633(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C37H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C37H48N2O9S2/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47)/p-1/fC37H47N2O9S2/h40H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDIIPKBJLVGAQB-SQZNJJGDCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52823 name: DY-636(1-) def: "An anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end." [] synonym: "2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C38H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H46N2O9S2/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48)/p-1/fC38H45N2O9S2/h41H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEZIPWNLFSPNKN-XJLCVNSVCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52824 name: DY-651(1-) def: "An anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end." [] synonym: "2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C40H49N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H50N2O9S2/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50)/p-1/fC40H49N2O9S2/h43H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIJLEYBNUJYTPK-YDRSHPAXCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52825 name: DY-676(1-) def: "An anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end." [] synonym: "3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C42H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/p-1/fC42H45N2O9S2/h45H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUBMAAKLVCZOOD-ZHLCYOAMCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52826 name: 7-methylguanosin-5'-yl group def: "A group formed by loss of a 5'-hydroxy group from the ribose moiety of 7-methylguanosine." [] synonym: "7-methylguanosin-5'-yl" RELATED [ChEBI:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24459 ! guanosyl group relationship: is_substituent_group_from CHEBI:20794 ! 7-methylguanosine [Term] id: CHEBI:52827 name: DY-681(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H45N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H46N2O9S2/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1/fC36H45N2O9S2/h39H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKHCUIVOUVDSDS-YLJVHBRTCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52830 name: DY-701(1-) def: "An anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C39H43N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H44N2O9S2/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p-1/fC39H43N2O9S2/h42H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MCQHXXGZKXIVIT-ZMJQBKNOCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52831 name: Delta(11)-acyl-CoA alt_id: CHEBI:50974 alt_id: CHEBI:52777 def: "An acyl-CoA thioester with a double bond between C-11 and C-12 of the acyl chain." [] synonym: "11,12-didehydroacyl-CoA" RELATED [ChEBI:] synonym: "C33H55N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] synonym: "Delta(11)-acyl-CoA" EXACT [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: is_conjugate_acid_of CHEBI:58903 ! Delta(11)-acyl-CoA(4-) [Term] id: CHEBI:52832 name: Delta(12)-acyl-CoA alt_id: CHEBI:50975 alt_id: CHEBI:52779 def: "An acyl-CoA thioester with a double bond between C-12 and C-13 of the acyl chain." [] synonym: "12,13-didehydroacyl-CoA" RELATED [ChEBI:] synonym: "C34H57N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] synonym: "Delta(12)-acyl-CoA" EXACT [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: is_conjugate_acid_of CHEBI:58904 ! Delta(12)-acyl-CoA(4-) [Term] id: CHEBI:52833 name: DY-731(1-) def: "An anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end." [] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C38H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H48N2O9S2/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48)/p-1/fC38H47N2O9S2/h41H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHBJDLINWYCBBT-PHCPVOBNCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52834 name: DY-751(1-) def: "An anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end." [] synonym: "2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C42H51N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C42H52N2O9S2/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52)/p-1/fC42H51N2O9S2/h45H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFSBZTYYAVSYOD-KZMDREEKCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52835 name: DY-776(1-) def: "An anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end." [] synonym: "3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C44H47N2O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H48N2O9S2/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p-1/fC44H47N2O9S2/h47H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UDUPAVSAWSACQJ-MIKWAQSXCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52836 name: eosin YS(2-) alt_id: CHEBI:606591 def: "An anionic fluorescin compound having bromo substituents in the 2-, 4-, 5- and 7-positions." [] synonym: "2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "C20H6Br4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2/fC20H6Br4O5/h25h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AZXGXVQWEUFULR-ZCIUZQBOCH" RELATED InChIKey [ChEBI:] xref: Beilstein:1443944 "Beilstein Registry Number" xref: Gmelin:350839 "Gmelin Registry Number" is_a: CHEBI:29067 ! carboxylic acid anion is_a: CHEBI:37141 ! organobromine compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52837 name: quinolinium ion synonym: "quinolinium ion" EXACT [ChEBI:] synonym: "quinolinium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:52838 name: benzothiazolium ion synonym: "benzothiazolium ion" EXACT [ChEBI:] synonym: "benzothiazolium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:52839 name: acridinium ion synonym: "acridinium ion" EXACT [ChEBI:] synonym: "acridinium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:52840 name: indolium ion synonym: "indolinium ion" RELATED [ChEBI:] synonym: "indolium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:52841 name: benzoxazolium ion synonym: "benzoxazolium ion" EXACT [ChEBI:] synonym: "benzoxazolium ions" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:52843 name: ethidium homodimer tetracation def: "The cationic form of ethidium homodimer." [] synonym: "3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "C41H48N8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H44N8/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3/p+4/fC41H46N8.2H/h44-45H;;/q+2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GATXRFOTZQOPDG-LJBFSMEECB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: has_functional_parent CHEBI:42478 ! ethidium relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52844 name: ethyl eosin anion def: "The anionic form of ethyl eosin." [] synonym: "2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H11Br4O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3/p-1/fC22H11Br4O5/h27h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQLYYENAJNILOX-CCZRKBGNCX" RELATED InChIKey [ChEBI:] xref: Beilstein:3575811 "Beilstein Registry Number" is_a: CHEBI:25696 ! organic anion is_a: CHEBI:37141 ! organobromine compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52845 name: cyclic organic group def: "An organic group that consists of a closed ring. It may be a substituent or a skeleton." [] synonym: "cyclic organic groups" RELATED [ChEBI:] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:52846 name: cycloalkane ring def: "A cyclic organic group that contains only singly bonded carbon atoms." [] synonym: "cycloalkane rings" RELATED [ChEBI:] is_a: CHEBI:52845 ! cyclic organic group [Term] id: CHEBI:52847 name: cyclohexane ring def: "A cycloalkane ring consisting of six singly bonded carbon atoms." [] synonym: "C6" RELATED FORMULA [ChEBI:] is_a: CHEBI:52846 ! cycloalkane ring [Term] id: CHEBI:52848 name: pyran ring def: "A mancude six-membered heteromonocyclic ring consisting of one oxygen atom and five carbon atoms and containing two double bonds." [] is_a: CHEBI:52849 ! organic heteromonocyclic ring [Term] id: CHEBI:52849 name: organic heteromonocyclic ring def: "A monocyclic organic group that contains both carbon and hetero atoms." [] synonym: "organic heterocyclic ring" RELATED [ChEBI:] synonym: "organic heterocyclic rings" RELATED [ChEBI:] synonym: "organic heteromonocyclic rings" RELATED [ChEBI:] is_a: CHEBI:52845 ! cyclic organic group [Term] id: CHEBI:52850 name: FM 1-43(2+) def: "A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position." [] synonym: "4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "C30H49N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H49N3/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5/h14-21,25-26H,6-13,22-24,27H2,1-5H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKZXHSSXTVFTDR-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:50334 ! pyridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52851 name: 2H-pyran ring def: "A pyran ring in which the double bonds are located at the 3,4- and 5,6-positions." [] synonym: "C5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52848 ! pyran ring [Term] id: CHEBI:52852 name: 4H-pyran ring def: "A pyran ring in which the double bonds are located at the 2,3- and 5,6-positions." [] synonym: "C5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52848 ! pyran ring [Term] id: CHEBI:52853 name: palladium nanoparticle def: "A nanoparticle consisting of palladium atoms." [] synonym: "Pd nanoparticle" RELATED [SUBMITTER:] synonym: "Pd NP" RELATED [SUBMITTER:] is_a: CHEBI:52855 ! inorganic nanoparticle is_a: CHEBI:52858 ! elemental palladium [Term] id: CHEBI:52854 name: gold nanocrystal def: "A nanocrystal composed of gold." [] synonym: "Au nanocrystal" RELATED [SUBMITTER:] synonym: "Au nanocrystals" RELATED [ChEBI:] synonym: "gold nanocrystals" RELATED [ChEBI:] is_a: CHEBI:52529 ! nanocrystal [Term] id: CHEBI:52855 name: inorganic nanoparticle def: "A nanoparticle that contains no carbon." [] synonym: "inorganic nanoparticles" RELATED [ChEBI:] is_a: CHEBI:50803 ! nanoparticle [Term] id: CHEBI:52856 name: FM 4-64(2+) def: "A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl substituent at the 4-position." [] synonym: "4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "C34H53N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H53N3/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JGVVSBSPWPPLRS-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:50334 ! pyridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52857 name: S-sulfanylglutathione def: "A Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys." [] synonym: "C10H17N3O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/f/h12-13,15,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBOLVLBSUGJHGB-VSCBVDDUDT" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-3-disulfanyl-L-alanylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gamma-glutamyl-3-dithio-L-alanylglycine" RELATED [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-Sulfanylglutathione" EXACT [KEGG COMPOUND:] xref: SUBMITTER:C17267 "KEGG COMPOUND" is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:47923 ! tripeptide relationship: has_functional_parent CHEBI:16856 ! glutathione [Term] id: CHEBI:52858 name: elemental palladium is_a: CHEBI:37230 ! palladium molecular entity [Term] id: CHEBI:52859 name: choline hydrogen sulfate def: "A choline sulfate that has formula C5H14NO4S." [] synonym: "C5H14NO4S" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "choline sulfate" RELATED [ChEBI:] synonym: "InChI=1/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1/fC5H14NO4S/h7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXCQAWGXWVRCGP-NHTNXKPSCA" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethyl-2-(sulfooxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4133268 "Beilstein Registry Number" xref: ChemIDplus:16655-25-7 "CAS Registry Number" is_a: CHEBI:23216 ! choline sulfates is_a: CHEBI:35267 ! quaternary ammonium ion relationship: is_conjugate_acid_of CHEBI:16822 ! choline sulfate [Term] id: CHEBI:52860 name: fura-2(5-) def: "The anionic form of fura-2 dye." [] synonym: "2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]phenoxy}ethoxy)-1-benzofuran-2-yl}-4,5-dihydro-1,3-oxazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C28H22N3O14" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H27N3O14/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5/fC28H22N3O14/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QVJCYCPBVCOZGZ-HZRZGJQICP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35755 ! pentacarboxylic acid anion is_a: CHEBI:46812 ! 1,3-oxazoles relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52861 name: pyranine(3-) def: "A pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions." [] synonym: "8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H7O10S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3/fC16H7O10S3/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OBJOZRVSMLPASY-MEGQBOSJCY" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4057573 "Beilstein Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_parent_hydride CHEBI:39106 ! pyrene relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52862 name: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine def: "The cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end." [] synonym: "5,5',6,6'-Tetrachloro-1,1',3,3'-tetraethylbenzimidazolocarbocyanine" RELATED [ChemIDplus:] synonym: "5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C25H27Cl4N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XKWQNWOHLZAFPS-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:21527-78-6 "CAS Registry Number" is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52863 name: JOJO-1(4+) def: "The tetracation of JOJO-1 dye." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C47H56N8O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C47H56N8O2/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=OODIVTSMHJGECZ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "JOJO-1 tetracation" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52864 name: exciton(1+) def: "A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end." [] synonym: "2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C21H23N2S" RELATED FORMULA [ChEBI:] synonym: "exciton cation" RELATED [ChEBI:] synonym: "InChI=1/C21H23N2S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3/h5-16H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NRPYYACQUPIKLE-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:528646 name: (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate alt_id: CHEBI:42605 is_a: CHEBI:48618 ! tricycloalkane is_a: CHEBI:48619 ! thioglycolate ester is_a: CHEBI:48620 ! sulfanylpiperidine [Term] id: CHEBI:52865 name: LDS 751(1+) def: "A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end." [] synonym: "6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "C25H30N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H30N3/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3/h7-19H,6H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCVRWZODRSBEQZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "LDS 751 cation" RELATED [ChEBI:] is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:52837 ! quinolinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52866 name: lissamine rhodamine anion def: "An anionic fluorescent dye derived from sulforhodamine." [] synonym: "4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H33N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H34N2O7S2/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37)/p-1/fC29H33N2O7S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZDMJUSJBQBQL-UZNQDYNTCJ" RELATED InChIKey [ChEBI:] synonym: "lissamine rhodamine(1-)" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52867 name: LoLo-1(4+) def: "The tetracation of LoLo-1 dye." [] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C47H54Br2N8S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C47H54Br2N8S2/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=GWVCJXATUHGZNE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "LoLo-1 tetracation" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52868 name: lucifer yellow anion def: "An anionic fluorescent dye derived from 4-amino-1,8-naphthalimide." [] synonym: "6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H8N4O9S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H10N4O9S2/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26)/p-2/fC13H8N4O9S2/h16H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BWLXPDSCKRCNGX-YGWCMLPFCI" RELATED InChIKey [ChEBI:] synonym: "lucifer yellow(2-)" RELATED [ChEBI:] synonym: "NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_functional_parent CHEBI:40071 ! 4-amino-1,8-naphthalimide relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52869 name: magnesium green(5-) def: "A tricarboxylic acid anion that has formula C33H17Cl2N2O13." [] synonym: "2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C33H17Cl2N2O13" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H22Cl2N2O13/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45)/p-5/fC33H17Cl2N2O13/h38-39h,36H/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=UMJJHLJWFYINGG-RPAALSRLCN" RELATED InChIKey [ChEBI:] synonym: "magnesium green anion" RELATED [ChEBI:] is_a: CHEBI:35753 ! tricarboxylic acid anion relationship: has_functional_parent CHEBI:31624 ! fluorescein relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52870 name: malachite green isothiocyanate cation def: "The iminium cation of malachite green isothiocyanate." [] synonym: "C24H24N3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24N3S/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h5-16H,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAGQVEJKLAIRPI-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "malachite green isothiocyanate(1+)" RELATED [ChEBI:] synonym: "N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6938342 "Beilstein Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:35286 ! iminium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52871 name: dioxo monocarboxylic acid is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:52872 name: merocyanine 540 anion def: "An anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end." [] synonym: "3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O" RELATED SMILES [ChEBI:] synonym: "C26H32N3O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/p-1/fC26H32N3O6S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKDUSRXOWAXOCO-OOARLYMFCA" RELATED InChIKey [ChEBI:] synonym: "merocyanine 540(1-)" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38814 ! 1,3-benzoxazole relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52873 name: NIR-1(2-) def: "An anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end." [] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C38H40N2O11S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C38H42N2O11S3/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51)/p-2/fC38H40N2O11S3/h41H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JNIXKWSQYBOVOD-NLVFSZHRCS" RELATED InChIKey [ChEBI:] synonym: "NIR-1 anion" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52874 name: NIR-2(2-) def: "An anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end." [] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C36H38N2O11S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H40N2O11S3/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2/fC36H38N2O11S3/h39H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HXGQVXOCXMCBNP-DBUQUZITCD" RELATED InChIKey [ChEBI:] synonym: "NIR-2 anion" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52875 name: NIR-3(2-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end." [] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C36H42N2O11S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H44N2O11S3/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2/fC36H42N2O11S3/h39H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TWDVADZFOIKVNO-KAKLLHKOCE" RELATED InChIKey [ChEBI:] synonym: "NIR-3 anion" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52876 name: NIR-4(2-) def: "An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end." [] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C34H40N2O11S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2/fC34H40N2O11S3/h37H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KAONPJMZYMANRD-IZCWVDSUCN" RELATED InChIKey [ChEBI:] synonym: "NIR-4 anion" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52877 name: pinacyanol cation def: "A cationic C3 cyanine dye having quinolin-2-yl units at each end." [] synonym: "1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C25H25N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H25N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-19H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQCBCYUEDZNVBO-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "pinacyanol(1+)" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52878 name: oxazine-170(1+) def: "A cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium." [] synonym: "5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24N3O" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24N3O/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21/h7-13,23H,5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOINMTWONVACX-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "oxazine-170 cation" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52879 name: benzene ring def: "A mancude six-membered monocyclic ring consisting of six carbon atoms and containing three double bonds." [] synonym: "C6" RELATED FORMULA [ChEBI:] is_a: CHEBI:52845 ! cyclic organic group [Term] id: CHEBI:52880 name: cyclopentyl group def: "A cycloalkyl group that contains exactly five carbon atoms." [] synonym: "C5H9" RELATED FORMULA [ChEBI:] synonym: "cyclopentyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33441 ! cycloalkyl group [Term] id: CHEBI:52881 name: cyclopropane ring def: "A cycloalkane ring consisting of three singly bonded carbon atoms." [] synonym: "C3" RELATED FORMULA [ChEBI:] is_a: CHEBI:52846 ! cycloalkane ring [Term] id: CHEBI:52882 name: cyclohexanone ring def: "A cyclic organic group consisting of five singly bonded carbon atoms and one carbon atom doubly bonded to an oxygen atom." [] synonym: "C6O" RELATED FORMULA [ChEBI:] is_a: CHEBI:52845 ! cyclic organic group [Term] id: CHEBI:52883 name: isoxazole ring def: "A mancude five-membered heteromonocyclic ring consisting of three carbon atoms, one nitrogen atom and one oxygen atom and containing two double bonds." [] synonym: "C3NO" RELATED FORMULA [ChEBI:] synonym: "isoxazole rings" RELATED [ChEBI:] is_a: CHEBI:52849 ! organic heteromonocyclic ring [Term] id: CHEBI:52884 name: pyridine ring def: "A mancude six-membered heteromonocycle consisting of five carbon atoms and one oxygen atom and containing three double bonds." [] synonym: "C5N" RELATED FORMULA [ChEBI:] synonym: "pyridine rings" RELATED [ChEBI:] is_a: CHEBI:52849 ! organic heteromonocyclic ring [Term] id: CHEBI:52885 name: Po-Pro-1(2+) def: "An unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents." [] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "C20H27N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H27N3O/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=VXLBFMWXLNAYSZ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Po-Pro-1 cation" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50334 ! pyridinium ion is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52886 name: Po-Pro-3(2+) def: "An unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end." [] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1" RELATED SMILES [ChEBI:] synonym: "C22H29N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H29N3O/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4/h5-7,9-14,16-17H,8,15,18H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=IRNFZNDMEONWJL-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Po-Pro-3 cation" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50334 ! pyridinium ion is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52887 name: PoPo-1(4+) def: "The tetracation of PoPo-1 dye." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]pyridinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "C41H54N6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H54N6O2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=BLFSBGOOTKQELE-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "PoPo-1 cation" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50334 ! pyridinium ion is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52888 name: PoPo-3(4+) def: "The tetracation of PoPo-1 dye." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1" RELATED SMILES [ChEBI:] synonym: "C45H58N6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=SLTZZOSPGYEHBN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "PoPo-3 cation" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:50334 ! pyridinium ion is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52889 name: QSY21 succinimidyl ester(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H39N4O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H39N4O7S/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47/h1-16,23-24,29H,17-22,25-28H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCFGPDFLDYPBCY-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1" RELATED SMILES [ChEBI:] is_a: CHEBI:35286 ! iminium ion is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52890 name: QSY7 succinimidyl ester(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "C43H39N4O7S" RELATED FORMULA [ChEBI:] synonym: "CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H39N4O7S/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49/h3-20,27-29H,21-26H2,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WBSDPZPRGGHNEV-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8889942 "Beilstein Registry Number" is_a: CHEBI:35286 ! iminium ion is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52891 name: QSY9 succinimidyl ester(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "C43H39N4O13S3" RELATED FORMULA [ChEBI:] synonym: "CN(c1ccc(cc1)S(O)(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H38N4O13S3/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58)/p+1/fC43H39N4O13S3/h53,56H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFGPPUDYRGLQJT-JBZYUIRPCY" RELATED InChIKey [ChEBI:] synonym: "N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35286 ! iminium ion is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52892 name: rhod-2(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "C52H59N4O19" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C52H59N4O19/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52/h10-17,20-23H,18-19,24-31H2,1-9H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVFBOQGCAKHVGN-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "rhod-2 cation" RELATED [ChEBI:] is_a: CHEBI:35286 ! iminium ion is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52893 name: rhodamine 110(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "3,6-diamino-9-(2-carboxyphenyl)xanthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H15N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10H,21-22H2/p+1/fC20H15N2O3/h23H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRBJCWVEWUZZLY-UQAUGMGTCG" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" RELATED SMILES [ChEBI:] synonym: "rhodamine 110 cation" RELATED [ChEBI:] xref: Beilstein:1400813 "Beilstein Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52894 name: rhodamine 123(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1/fC21H17N2O3/h22H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCGVBHISQBBIQF-FPWNZSGDCP" RELATED InChIKey [ChEBI:] synonym: "rhodamine 123 cation" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52895 name: rhodamine 6G(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H31N2O3" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRIVWQJCHBUVLE-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "rhodamine 6G cation" RELATED [ChEBI:] xref: ChemIDplus:47724-48-1 "CAS Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52896 name: rhodamine B(1+) def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "C28H31N2O3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1/fC28H31N2O3/h31H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVAVMIODJQHEEH-GMOYXPIGCR" RELATED InChIKey [ChEBI:] synonym: "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "rhodamine B cation" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52897 name: sphingosylphosphocholine(1+) def: "A cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group." [] synonym: "2-{[{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H50N2O5P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1/fC23H50N2O5P/h27H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVSPVFPBBFMBE-JVWBOLAKDF" RELATED InChIKey [ChEBI:] synonym: "Sphing-4-enine-1-phosphocholine" RELATED [LIPID MAPS:] synonym: "Sphingosyl-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "sphingosylphosphocholine" RELATED [UniProt:] xref: KEGG COMPOUND:C03640 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01060001 "LIPID MAPS instance" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:35786 ! phosphosphingolipid is_a: CHEBI:36700 ! phosphocholine relationship: has_functional_parent CHEBI:16393 ! sphingosine relationship: is_conjugate_acid_of CHEBI:17689 ! sphingosylphosphocholine [Term] id: CHEBI:52898 name: azamacrocycle def: "A cyclic macromolecule containing one or more nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH." [] synonym: "aza macrocycle" RELATED [SUBMITTER:] synonym: "aza macrocyclic compound" RELATED [SUBMITTER:] synonym: "aza-macrocycle" RELATED [SUBMITTER:] synonym: "azamacrocycles" RELATED [ChEBI:] is_a: CHEBI:51026 ! macrocycle [Term] id: CHEBI:52899 name: aza group def: "A group used specifically for instances where nitrogen replaces carbon in a compound, either as the divalent group NH for the group CH2, or a single trivalent nitrogen atom for the group CH." [] synonym: "aza groups" RELATED [ChEBI:] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:52900 name: triazamacrocycle def: "A cyclic macromolecule containing three nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH." [] synonym: "tri-aza macrocycle" RELATED [SUBMITTER:] synonym: "triaza macrocycle" RELATED [SUBMITTER:] synonym: "triaza macrocyclic compound" RELATED [SUBMITTER:] synonym: "triaza-macrocyclic compound" RELATED [SUBMITTER:] synonym: "triazamacrocycles" RELATED [ChEBI:] is_a: CHEBI:52898 ! azamacrocycle [Term] id: CHEBI:52901 name: N-substituted aminocarbonyl group def: "An organyl group of formula -CONR2 where at least one of the R groups is not hydrogen." [] synonym: "-CONR2" RELATED [ChEBI:] synonym: "amide group" RELATED [SUBMITTER:] synonym: "CNO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:52902 name: benzylaminocarbonyl group def: "An organyl group of formula -CONHCH2Ph." [] synonym: "-CONHCH2Ph" RELATED [ChEBI:] synonym: "C8H8NO" RELATED FORMULA [ChEBI:] synonym: "N-benzylformamide group" RELATED [SUBMITTER:] is_a: CHEBI:52901 ! N-substituted aminocarbonyl group relationship: has_parent_hydride CHEBI:41117 ! N-benzylformamide [Term] id: CHEBI:52903 name: quininyl group def: "A group derived from quinine by removing the hydogen atom from the OH group." [] synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](OC)c1ccnc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C21H26N2O2" RELATED FORMULA [ChEBI:] synonym: "quinine group" RELATED [SUBMITTER:] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:15854 ! quinine [Term] id: CHEBI:52904 name: rose bengal(2-) def: "The anionic form of a fluorescent dye derived from a polyhalogenated fluorescin." [] synonym: "2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12" RELATED SMILES [ChEBI:] synonym: "C20H2Cl4I4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/p-2/fC20H2Cl4I4O5/h29h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VDNLFJGJEQUWRB-YFOYXWBHCG" RELATED InChIKey [ChEBI:] synonym: "rose bengal anion" RELATED [ChEBI:] synonym: "rose bengal dianion" RELATED [ChEBI:] xref: Beilstein:1445395 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:37929 ! xanthene dye relationship: has_functional_parent CHEBI:42492 ! fluorescin relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52905 name: SNIR1(1-) def: "An anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "(2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H35IN3O7S2" RELATED FORMULA [ChEBI:] synonym: "CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1/fC34H35IN3O7S2/h36H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQHQZAMFRVIDKW-ZJIYAXKJCI" RELATED InChIKey [ChEBI:] synonym: "SNIR1 anion" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52906 name: SNIR2(1-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "(2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H37IN3O7S2" RELATED FORMULA [ChEBI:] synonym: "CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H38IN3O7S2/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47)/p-1/fC36H37IN3O7S2/h38H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKEAUPFBSDWWTF-PHLBOACOCF" RELATED InChIKey [ChEBI:] synonym: "SNIR2 anion" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52907 name: SNIR4(2-) def: "An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end." [] synonym: "(2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H36IN3O10S3" RELATED FORMULA [ChEBI:] synonym: "CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2/fC36H36IN3O10S3/h38H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GNQRIBYFMMSWCZ-RUPYFWSCCN" RELATED InChIKey [ChEBI:] synonym: "SNIR4 anion" RELATED [ChEBI:] synonym: "SNIR4 dianion" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52840 ! indolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52908 name: beta-lactam ring def: "A four-membered organic heteromonocyclic ring containing an amide group." [] synonym: "beta-lactam ring" EXACT [ChEBI:] synonym: "C3NO" RELATED FORMULA [ChEBI:] synonym: "penam ring" RELATED [SUBMITTER:] is_a: CHEBI:52849 ! organic heteromonocyclic ring [Term] id: CHEBI:52909 name: gamma-lactam ring def: "A five-membered organic heteromonocyclic ring containing an amide bond." [] synonym: "C4NO" RELATED FORMULA [ChEBI:] synonym: "gamma-lactam ring" EXACT [ChEBI:] is_a: CHEBI:52849 ! organic heteromonocyclic ring [Term] id: CHEBI:52910 name: delta-lactam ring def: "A six-membered organic heteromonocyclic ring containing an amide bond." [] synonym: "C5NO" RELATED FORMULA [ChEBI:] synonym: "delta-lactam ring" EXACT [ChEBI:] is_a: CHEBI:52849 ! organic heteromonocyclic ring [Term] id: CHEBI:52911 name: sodium green(4-) def: "The tetracation of sodium green, a fluorescent dye." [] synonym: "3,3'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[(2,5-dimethoxy-4,1-phenylene)carbamoyl]}bis[6-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H52Cl4N4O19" RELATED FORMULA [ChEBI:] synonym: "COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H56Cl4N4O19/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86)/p-4/fC68H52Cl4N4O19/h77,79h,73-74H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VTVJOXUQMSDIAV-RZVPMTRJCB" RELATED InChIKey [ChEBI:] synonym: "sodium green anion" RELATED [ChEBI:] synonym: "sodium green tetraanion" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52912 name: prop-2-yn-1-yl group def: "A propynyl group with the free valence at the singly-bonded carbon." [] synonym: "C3H3" RELATED FORMULA [ChEBI:] synonym: "HCCCH2-" RELATED [ChEBI:] synonym: "propargyl group" RELATED [SUBMITTER:] is_a: CHEBI:52918 ! propargylic group [Term] id: CHEBI:52913 name: 1-propynyl group def: "A propynyl group with the free valence at the terminal triply-bonded carbon atom." [] synonym: "C3H3" RELATED FORMULA [ChEBI:] synonym: "H3CCC-" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:52914 name: pentafluorophenyl group def: "An organyl group consisting of a benzene ring with five fluoro-substituents." [] synonym: "C6F5" RELATED FORMULA [ChEBI:] synonym: "pentafluorophenyl" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:52915 name: phosphatediyl group def: "A phosphate group with two free valences at oxygen atoms." [] synonym: "HO4P" RELATED FORMULA [ChEBI:] is_a: CHEBI:32958 ! phosphate group relationship: is_substituent_group_from CHEBI:26078 ! phosphoric acid [Term] id: CHEBI:52916 name: phenylsulfonyl group def: "A sulfonyl group with a phenyl substituent." [] synonym: "benzenesulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenesulfonyl group" RELATED [ChEBI:] synonym: "C6H5O2S" RELATED FORMULA [ChEBI:] synonym: "phenylsulfonyl" RELATED [ChEBI:] is_a: CHEBI:51100 ! sulfonyl groups relationship: has_role CHEBI:51087 ! protecting group [Term] id: CHEBI:52917 name: C60 fullerene group def: "A group derived from C60 fullerene by saturation of a double bond." [] synonym: "C60 group" RELATED [SUBMITTER:] synonym: "C60 moiety" RELATED [SUBMITTER:] synonym: "C60H" RELATED FORMULA [ChEBI:] is_a: CHEBI:33248 ! hydrocarbyl group [Term] id: CHEBI:52918 name: propargylic group def: "The group HCCCH2- (propargyl) and derivatives formed by substitution." [] synonym: "propargylic group" EXACT [ChEBI:] synonym: "propargylic groups" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:52919 name: carbocyanin DBTC(1+) def: "A symmetrical C3 cyanine dye having 1-ethylnaphtho[1,2-d][1,3]thiazol-2-yl groups at each end." [] synonym: "1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC" RELATED SMILES [ChEBI:] synonym: "C30H27N2S2" RELATED FORMULA [ChEBI:] synonym: "carbocyanin DBTC cation" RELATED [ChEBI:] synonym: "InChI=1/C30H27N2S2/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28/h6-19H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDUZMYHPBLVJHK-UHFFFAOYAA" RELATED InChIKey [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37960 ! cyanine dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52920 name: 4-(4-diethylaminostyryl)-1-methylpyridinium def: "A pyridinium cation having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position." [] synonym: "4-(4-diethylaminostyryl)-1-methylpyridinium cation" RELATED [ChEBI:] synonym: "4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23N2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23N2/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17/h6-15H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCCVVPMYSGPISC-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:6094997 "Beilstein Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:50334 ! pyridinium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52921 name: sulforhodamine G anion def: "An anionic fluorescent dye derived from sulforhodamine." [] synonym: "4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33)/p-1/fC25H25N2O7S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPNXPMVQMFVPTF-NHCCGWQJCV" RELATED InChIKey [ChEBI:] synonym: "sulforhodamine G (1-)" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52923 name: texas red DHPE(1-) def: "An anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond." [] synonym: "5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4lambda(5)-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H101N3O14PS2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H102N3O14PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80)/p-1/fC68H101N3O14PS2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JALOZFRSAHEMML-OYVHYGFQCB" RELATED InChIKey [ChEBI:] synonym: "texas red DHPE anion" RELATED [ChEBI:] is_a: CHEBI:16038 ! phosphatidylethanolamine is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52924 name: thiazole orange cation def: "A cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents." [] synonym: "1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H17N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRXJDLHDDHBJOJ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "thiazole orange(1+)" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52926 name: thionine cation def: "The cationic form of 3,7-diaminophenothiazine." [] synonym: "3,7-diaminophenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H,13-14H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CBBMGBGDIPJEMI-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2nc3ccc(N)cc3[s+]c2c1" RELATED SMILES [ChEBI:] synonym: "thionine(1+)" RELATED [ChEBI:] xref: Beilstein:3551799 "Beilstein Registry Number" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:26979 ! organic heterotricyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52927 name: To-Pro-1(2+) def: "A cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C" RELATED SMILES [ChEBI:] synonym: "C24H29N3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H29N3S/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BCTNMRNAMOIDHS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "To-Pro-1 cation" RELATED [ChEBI:] synonym: "To-Pro-1 dication" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52928 name: To-Pro-3(2+) def: "A cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C26H31N3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H31N3S/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=BBSUOMZZTCYACA-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "To-Pro-3 cation" RELATED [ChEBI:] synonym: "To-Pro-3 dication" RELATED [ChEBI:] is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52929 name: ToTo-1(4+) def: "The tetracation of ToTo-1 dye." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C49H58N6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=RUIOCPBCVXVVMB-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "ToTo-1 cation" RELATED [ChEBI:] synonym: "ToTo-1 tetracation" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52930 name: ToTo-3(4+) def: "The tetracation of ToTo-3 dye." [] synonym: "1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C" RELATED SMILES [ChEBI:] synonym: "C55H62N6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C55H62N6S2/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=IXZUKZCSVKLTKA-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "ToTo-3 cation" RELATED [ChEBI:] synonym: "ToTo-3 tetracation" RELATED [ChEBI:] is_a: CHEBI:35286 ! iminium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52838 ! benzothiazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52931 name: tris(2,2'-bipyridine)ruthenium(II) def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 2,2'-bipyridine units." [] synonym: "C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31" RELATED SMILES [ChEBI:] synonym: "C30H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C10H8N2.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=HNVRWFFXWFXICS-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "tris(2,2'-bipyridine)ruthenium(2+)" RELATED [ChEBI:] synonym: "tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35733 ! ruthenium coordination entity relationship: has_part CHEBI:30351 ! 2,2'-bipyridine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52932 name: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) def: "A ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units." [] synonym: "c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C66H48N6Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3C22H16N2.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2" RELATED InChI [ChEBI:] synonym: "InChIKey=SXRJIEOHXJAWKM-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(2+)" RELATED [ChEBI:] synonym: "tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35733 ! ruthenium coordination entity relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52933 name: tetramethylrhodamine thiocyanate cation def: "A cationic fluorescent dye derived from 9-phenylxanthene." [] synonym: "9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H21N3O3S/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30/h5-13H,1-4H3/p+1/fC25H22N3O3S/h29H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGFYOPKJXZSLRU-RXXYHRDRCZ" RELATED InChIKey [ChEBI:] synonym: "tetramethylrhodamine thiocyanate(1+)" RELATED [ChEBI:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52934 name: cinnamyl group def: "An allylic group with a phenyl substituent at the 3-position." [] synonym: "C9H9" RELATED FORMULA [ChEBI:] synonym: "cinnamyl groups" RELATED [ChEBI:] is_a: CHEBI:33451 ! allylic group [Term] id: CHEBI:52935 name: X-rhod-1(1+) def: "A cationic fluorescent dye derived from a xanthene-based heteroheptacycle." [] synonym: "9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H67N4O19" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H67N4O19/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWRLHAISDKTMGD-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "X-rhod-1 cation" RELATED [ChEBI:] is_a: CHEBI:35286 ! iminium ion is_a: CHEBI:52157 ! organic heteroheptacyclic compound relationship: has_parent_hydride CHEBI:52655 ! 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52936 name: Yo-Pro-1(2+) def: "An unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C24H29N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=DWBLAOWJYNNBQB-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Yo-Pro-1 cation" RELATED [ChEBI:] synonym: "Yo-Pro-1 dication" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52937 name: beta-lactone ring def: "A four-membered lactone ring." [] synonym: "beta-lactone" RELATED [ChEBI:] synonym: "beta-lactone ring" EXACT [ChEBI:] synonym: "beta-lactone rings" RELATED [ChEBI:] synonym: "C3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:52938 ! lactone ring [Term] id: CHEBI:52938 name: lactone ring def: "A organic heteromonocyclic ring that contains an ester (C(=O)O) linkage." [] synonym: "lactone rings" RELATED [ChEBI:] is_a: CHEBI:52849 ! organic heteromonocyclic ring [Term] id: CHEBI:52939 name: gamma-lactone ring def: "A five-membered lactone ring." [] synonym: "C4O2" RELATED FORMULA [ChEBI:] synonym: "gamma-lactone" RELATED [ChEBI:] synonym: "gamma-lactone ring" EXACT [ChEBI:] synonym: "gamma-lactone rings" RELATED [ChEBI:] is_a: CHEBI:52938 ! lactone ring [Term] id: CHEBI:52940 name: delta-lactone ring def: "A six-membered lactone ring." [] synonym: "C5O2" RELATED FORMULA [ChEBI:] synonym: "delta-lactone" RELATED [ChEBI:] synonym: "delta-lactone ring" EXACT [ChEBI:] synonym: "delta-lactone rings" RELATED [ChEBI:] is_a: CHEBI:52938 ! lactone ring [Term] id: CHEBI:52941 name: phosphate protecting group def: "A group that serves to protect a phosphate group in the context of a synthesis." [] synonym: "phosphate protecting groups" RELATED [ChEBI:] is_a: CHEBI:51087 ! protecting group [Term] id: CHEBI:52942 name: 2,2,2-trichloroethyl group def: "An organyl group that is employed to protect a carboxylic acid function in the context of a synthesis." [] synonym: "2,2,2-trichloroethyl groups" RELATED [ChEBI:] synonym: "C2H2Cl3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: has_role CHEBI:52943 ! carboxylic acid protecting group [Term] id: CHEBI:52943 name: carboxylic acid protecting group def: "A group that serves to protect a carboxylic acid function in the context of a synthesis." [] synonym: "carboxylic acid protecting groups" RELATED [ChEBI:] is_a: CHEBI:51087 ! protecting group [Term] id: CHEBI:52944 name: 2-cyanoethyl group def: "An organyl group that is employed to protect a phosphate group in the context of a synthesis." [] synonym: "2-cyanoethyl groups" RELATED [ChEBI:] synonym: "C3H4N" RELATED FORMULA [ChEBI:] synonym: "CNE group" RELATED [ChEBI:] synonym: "CNE groups" RELATED [ChEBI:] synonym: "cyanoethyl group" RELATED [ChEBI:] synonym: "cyanoethyl groups" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: has_role CHEBI:52941 ! phosphate protecting group [Term] id: CHEBI:52945 name: tributylsilyl group def: "An organosilyl group consisting of three n-butyl groups attached to a silicon atom." [] synonym: "C12H27Si" RELATED FORMULA [ChEBI:] synonym: "TBS group" RELATED [SUBMITTER:] synonym: "tri-n-butylsilyl group" RELATED [ChEBI:] synonym: "tri-n-butylsilyl groups" RELATED [ChEBI:] synonym: "tributylsilyl groups" RELATED [ChEBI:] is_a: CHEBI:33478 ! organosilyl group [Term] id: CHEBI:52946 name: Yo-Pro-3(2+) def: "An unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents." [] synonym: "3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C26H31N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H31N3O/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JIYYUKBHTPHYQP-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Yo-Pro-3 cation" RELATED [ChEBI:] synonym: "Yo-Pro-3 dication" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52947 name: YoYo-1(4+) def: "The tetracation of YoYo-1 dye." [] synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C49H58N6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=HVBLAWIIVRQTOV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "YoYo-1 cation" RELATED [ChEBI:] synonym: "YoYo-1 tetracation" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52948 name: YoYo-3(4+) def: "The tetracation of YoYo-1 dye." [] synonym: "1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C53H58N6O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C53H58N6O2/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLOWWSOJELERQH-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "YoYo-3 cation" RELATED [ChEBI:] synonym: "YoYo-3 tetracation" RELATED [ChEBI:] is_a: CHEBI:35286 ! iminium ion is_a: CHEBI:37960 ! cyanine dye is_a: CHEBI:52837 ! quinolinium ion is_a: CHEBI:52841 ! benzoxazolium ion relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52949 name: cis,cis-1-O-(1,9-octadecadienyl)-2-O-stearoylglycerol def: "A 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position." [] synonym: "1-hydroxy-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propan-2-yl octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H74O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\\C=C/CCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38(36-40)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,33,35,38,40H,3-16,18,20-32,34,36-37H2,1-2H3/b19-17-,35-33-" RELATED InChI [ChEBI:] synonym: "InChIKey=QYZMEQIXKKGYKR-CHAYHAMRBS" RELATED InChIKey [ChEBI:] xref: Beilstein:4594477 "Beilstein Registry Number" is_a: CHEBI:16903 ! 1-O-(alk-1-enyl)-2-O-acylglycerol relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:52950 name: (2S,3R)-3-farnesyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan def: "A cyclo-L-tryptophan derivative having a farnesyl group attached at the 3a-position." [] synonym: "(2S,3aR,8aS)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-farnesyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan" RELATED [SUBMITTER:] synonym: "3'-farnesyl-2',N2-cyclotryptophan" RELATED [SUBMITTER:] synonym: "[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C26H36N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H36N2O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-26-17-23(24(29)30)28-25(26)27-22-14-6-5-13-21(22)26/h5-6,9,11,13-15,23,25,27-28H,7-8,10,12,16-17H2,1-4H3,(H,29,30)/b19-11+,20-15+/t23-,25+,26+/m0/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDIMKTSDCHCEQN-LVPPQEGCDF" RELATED InChIKey [ChEBI:] xref: Beilstein:11370019 "Beilstein Registry Number" xref: SUBMITTER:AA0500 "RESID" is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:52953 name: Alexa Fluor 488 para-isomer(2-) def: "The dianion of Alexa Fluor 488 para-isomer." [] synonym: "4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12N2O11S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2/fC21H12N2O11S2/h24H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OWJHMOVSIFSCKQ-GRMVCCQTCE" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52954 name: Alexa Fluor 488 meta-isomer(2-) def: "The dianion of Alexa Fluor 488 meta-isomer." [] synonym: "5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H12N2O11S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2/fC21H12N2O11S2/h24H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YVIJCAVEXNFXIS-GRMVCCQTCN" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52955 name: Alexa Fluor 610-X(2-) def: "A cationic fluorescent dye derived from a heteropentacyclic ring system." [] synonym: "2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Alexa Fluor 610-X cation" RELATED [ChEBI:] synonym: "Alexa Fluor 610-X dication" RELATED [ChEBI:] synonym: "C46H45Cl3N4O14S3" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H47Cl3N4O14S3/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65)/p-2/fC46H45Cl3N4O14S3/h50H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GGUZJJWHMIUOBS-MGDUSMSFCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52957 name: 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone def: "A 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position." [] synonym: "1-[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N5O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1/f/h12,14,19-20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ACIVVGBVOVHFPQ-JDHYSHHODV" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] is_a: CHEBI:26554 ! ribitol phosphate relationship: has_functional_parent CHEBI:15963 ! D-ribitol [Term] id: CHEBI:52958 name: calcium green 1(6-) def: "A cationic xanthene dye-based amide comjugate." [] synonym: "[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "[{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H27Cl2N3O16" RELATED FORMULA [ChEBI:] synonym: "calcium green 1 cation" RELATED [ChEBI:] synonym: "calcium green 1 hexacation" RELATED [ChEBI:] synonym: "InChI=1/C43H33Cl2N3O16/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-6/fC43H27Cl2N3O16/h49-50h,46H/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=YSQJDHCDTNBIHZ-RRTJQBDECO" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:31624 ! fluorescein is_a: CHEBI:37929 ! xanthene dye relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:5296 name: gemfibrozil alt_id: CHEBI:102994 def: "An aromatic ether that has formula C15H22O3." [] synonym: "2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure" RELATED [ChemIDplus:] synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure" RELATED [ChemIDplus:] synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid" RELATED [ChemIDplus:] synonym: "5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O3" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "Gemfibrozil" EXACT [KEGG DRUG:] synonym: "gemfibrozil" RELATED INN [ChemIDplus:] synonym: "Gemfibrozilo" RELATED INN [ChemIDplus:] synonym: "gemfibrozilum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEMJJKBWTPKOJG-WYUMXYHSCS" RELATED InChIKey [ChEBI:] synonym: "Lopid" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:1881200 "Beilstein Registry Number" xref: ChemIDplus:25812-30-0 "CAS Registry Number" xref: DrugBank:DB01241 "DrugBank" xref: KEGG DRUG:25812-30-0 "CAS Registry Number" xref: KEGG DRUG:D00334 "KEGG DRUG" xref: Patent:DE1925423 "Patent" xref: Patent:US3674836 "Patent" xref: Patent:US4126637 "Patent" is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: has_role CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:52960 name: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate def: "The conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position." [] synonym: "3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(O)C(C(C)C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1/fC8H13O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFUPBIBIDVFELV-ZHNYRBSOCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_base_of CHEBI:52978 ! 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid [Term] id: CHEBI:52961 name: N-tetracosanylsphinganine def: "A dihydroceramide compound having a tetracosanyl group attached to the nitrogen atom." [] synonym: "C24DH Cer" RELATED [LIPID MAPS:] synonym: "C42H85NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "Cer(d18:0/24:0)" RELATED [LIPID MAPS:] synonym: "ceramide-1 (sphinganine:N-C24:0)" RELATED [ChEBI:] synonym: "InChI=1/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1/f/h43H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPLYVSYSBPLDOA-ICJGNLJKDC" RELATED InChIKey [ChEBI:] synonym: "N-(tetracosanoyl)-sphinganine" RELATED [LIPID MAPS:] synonym: "N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1730295 "Beilstein Registry Number" xref: LIPID MAPS:LMSP02020012 "LIPID MAPS instance" is_a: CHEBI:31488 ! dihydroceramide relationship: has_functional_parent CHEBI:16566 ! sphinganine [Term] id: CHEBI:52962 name: N-hexacosanylsphinganine def: "A dihydroceramide compound having a hexacosanyl group attached to the nitrogen atom." [] synonym: "C26DH Cer" RELATED [LIPID MAPS:] synonym: "C44H89NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "Cer(d18:0/26:0)" RELATED [LIPID MAPS:] synonym: "ceramide-1 (sphinganine:N-C26:0)" RELATED [ChEBI:] synonym: "InChI=1/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=NWERZHCPHDHUMO-GSHKPCJWDD" RELATED InChIKey [ChEBI:] synonym: "N-(hexacosanoyl)-sphinganine" RELATED [LIPID MAPS:] xref: LIPID MAPS:LMSP02020014 "LIPID MAPS instance" is_a: CHEBI:31488 ! dihydroceramide relationship: has_functional_parent CHEBI:16566 ! sphinganine [Term] id: CHEBI:52965 name: 5,6-bis(diphospho)-1D-myo-inositol tetrakisphosphate alt_id: CHEBI:53068 def: "A 1D-myo-inositol tetrakisphosphate compound with diphosphate groups attached at the 5- and 6-positions." [] synonym: "1,2,3,4-tetrakis-O-phosphono-1D-myo-inositol 5,6-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "bis-diphosphoinositol tetrakisphosphate" RELATED [ChEBI:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1/f/h7-8,10-11,13-14,16-17,19-20,22-23,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXPFHIDIIMSLOF-AIYUOINDDJ" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:14178 ! 1D-myo-inositol bis(diphosphate) tetrakisphosphate [Term] id: CHEBI:52966 name: hexacosanoyl-CoA def: "An acyl-CoA compound having a hexacosanoyl group attached to the sulfur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(hexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H86N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "hexacosanoyl-CoA (N-C26:0CoA)" RELATED [ChEBI:] synonym: "hexacosanoyl-coenzyme A" RELATED [ChEBI:] synonym: "InChI=1/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1/f/h49-50,60-61,63,65H,48H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FHLYYFPJDVYWQH-KONQBBECDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:31009 ! cerotic acid [Term] id: CHEBI:52967 name: magnesium orange G(2-) def: "A cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene." [] synonym: "7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10N2O7S2.8H2O" RELATED FORMULA [ChEBI:] synonym: "C16H26N2O15S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H12N2O7S2.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);8*1H2/p-2/b18-17+;;;;;;;;/fC16H10N2O7S2.8H2O/q-2;;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=YKSIMRHXTXQDQT-DLJTYDFDDE" RELATED InChIKey [ChEBI:] synonym: "magnesium orange G cation" RELATED [ChEBI:] synonym: "magnesium orange G dication" RELATED [ChEBI:] synonym: "O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:37533 ! azo compound relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:52968 name: P(1)-(5'-adenosyl),P(4)-(5'-guanosyl) tetraphosphate def: "A purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position." [] synonym: "A(5')p4(5')G" RELATED [IUPAC:] synonym: "adenosine(5')tetraphospho(5')guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28N10O20P4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1/f/h28,36,38,40,42H,21-22H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SJXJAXXRDJWRCR-IRZJERNTDA" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7564565 "Beilstein Registry Number" is_a: CHEBI:37067 ! purine ribonucleoside 5'-tetraphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate is_a: CHEBI:37121 ! guanosine 5'-phosphate [Term] id: CHEBI:52970 name: ubiquinol-6 def: "A ubiquinol compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2." [] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H60O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+" RELATED InChI [ChEBI:] synonym: "InChIKey=DYOSCPIQEYRQEO-LPHQIWJTBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2494092 "Beilstein Registry Number" is_a: CHEBI:17976 ! ubiquinol [Term] id: CHEBI:52971 name: ubiquinone-6 def: "A ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2." [] synonym: "(all-E)-2-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-hexaprenyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H58O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "Coenzyme Q6" RELATED [KEGG COMPOUND:] synonym: "Coenzyme Qq6" RELATED [ChemIDplus:] synonym: "CoQ6" RELATED [ChemIDplus:] synonym: "InChI=1/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+" RELATED InChI [ChEBI:] synonym: "InChIKey=GXNFPEOUKFOTKY-LPHQIWJTBP" RELATED InChIKey [ChEBI:] synonym: "Ubiquinone 30" RELATED [ChemIDplus:] synonym: "Ubiquinone 6" RELATED [ChemIDplus:] synonym: "Ubiquinone Q6" RELATED [KEGG COMPOUND:] xref: Beilstein:2031729 "Beilstein Registry Number" xref: Beilstein:2514001 "Beilstein Registry Number" xref: ChEBI:LMPR02010002 "LIPID MAPS instance" xref: ChemIDplus:1065-31-2 "CAS Registry Number" xref: CiteXplore:13835567 "PubMed citation" xref: CiteXplore:6296069 "PubMed citation" xref: KEGG COMPOUND:1065-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C17568 "KEGG COMPOUND" is_a: CHEBI:16389 ! ubiquinones [Term] id: CHEBI:52972 name: ergosta-5,7,24(28)-trien-3beta-ol def: "A 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24." [] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C28H44O" RELATED FORMULA [ChEBI:] synonym: "ergosta-5,7,24(28)-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEPNVCGPJXYABB-LOIOQLKMBD" RELATED InChIKey [ChEBI:] xref: Beilstein:5128637 "Beilstein Registry Number" xref: ChEBI:LMST01030135 "LIPID MAPS instance" is_a: CHEBI:35348 ! 3beta-sterol relationship: has_functional_parent CHEBI:20652 ! 5alpha-ergostane [Term] id: CHEBI:52973 name: ergosteryl 3-beta-D-glucoside def: "The ergosterol analogue of a sterol 3-beta-D-glucoside." [] synonym: "(3beta,22E)-ergosta-5,7,22-trien-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C34H54O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKZPNGBJJJZJMI-GBLVNJONBP" RELATED InChIKey [ChEBI:] xref: Beilstein:66840 "Beilstein Registry Number" is_a: CHEBI:37424 ! sterol 3-beta-D-glucoside relationship: has_functional_parent CHEBI:16933 ! ergosterol [Term] id: CHEBI:52974 name: tetracosanoyl-CoA def: "An acyl-CoA compound having a tetracosanoyl group attached to the sulfur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(tetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H82N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/m1/s1/f/h47-48,58-59,61,63H,46H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYMQYZWIUKGGY-QNBQZGSWDE" RELATED InChIKey [ChEBI:] synonym: "Lignoceroyl-coa" RELATED [ChemIDplus:] synonym: "Lignoceroyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Lignoceroyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Tetracosanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "tetracosanoyl-CoA (N-C24:0CoA)" RELATED [ChEBI:] synonym: "tetracosanoyl-coenzyme A" RELATED [ChEBI:] xref: ChemIDplus:24305-30-4 "CAS Registry Number" xref: KEGG COMPOUND:C16529 "KEGG COMPOUND" is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:28866 ! lignoceric acid [Term] id: CHEBI:52975 name: trans-hexacos-2-enoyl-CoA def: "An acyl-CoA compound having a trans-hexacos-2-enoyl group attached to the sulfur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-hexacos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H84N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1/f/h49-50,60-61,63,65H,48H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GGUUXBBWTGIIGE-OFKOBJJVDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:52984 ! trans-hexacos-2-enoic acid [Term] id: CHEBI:52976 name: (S)-3-hydroxyhexacosanoyl-CoA alt_id: CHEBI:52369 alt_id: CHEBI:52956 def: "An acyl-CoA compound having a (S)-3-hydroxyhexacosanoyl group attached to the sulfur atom." [] synonym: "(S)-3-hydroxyhexacosanoyl-Coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H86N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1/f/h49-50,61-62,64,66H,48H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GBMJOTOUUWGTIA-GUQWQTMSDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:52423 ! (S)-3-hydroxyhexacosanoic acid [Term] id: CHEBI:52977 name: 3-oxohexacosanoyl-CoA alt_id: CHEBI:52370 alt_id: CHEBI:52959 def: "An acyl-CoA compound having a 3-oxohexacosanoyl group attached to the sulfur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxohexacosanoyl-Coenzyme A" RELATED [ChEBI:] synonym: "C47H84N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1/f/h49-50,61-62,64,66H,48H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VOMUIFOBQMYJPJ-ANCIWFJVDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:15489 ! 3-oxoacyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:52421 ! 3-oxohexacosanoic acid [Term] id: CHEBI:52978 name: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid def: "A succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position." [] synonym: "3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(O)C(C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFUPBIBIDVFELV-KZFATGLACU" RELATED InChIKey [ChEBI:] is_a: CHEBI:36244 ! dicarboxylic acid monoester relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:52960 ! 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate [Term] id: CHEBI:52979 name: N-tetracosanylphytosphingosine alt_id: CHEBI:52418 alt_id: CHEBI:52963 def: "A phytoceramide compound having a tetracosanyl group attached to the nitrogen atom." [] synonym: "C42H85NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "cer2_24" RELATED [ChEBI:] synonym: "ceramide-2 (phytosphingosine:N-C24:0)" RELATED [ChEBI:] synonym: "InChI=1/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1/f/h43H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZESJDNWGTANZCC-HXMXQLLADG" RELATED InChIKey [ChEBI:] synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:31998 ! phytoceramide [Term] id: CHEBI:52980 name: N-hexacosanylphytosphingosine alt_id: CHEBI:52419 alt_id: CHEBI:52964 def: "A phytoceramide compound having a hexacosanyl group attached to the nitrogen atom." [] synonym: "C44H89NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "cer2_26" RELATED [ChEBI:] synonym: "ceramide-2 (phytosphingosine:N-C26:0)" RELATED [ChEBI:] synonym: "InChI=1/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=GKRXVCWVXYHWOD-ODAUKUKJDJ" RELATED InChIKey [ChEBI:] synonym: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:31998 ! phytoceramide [Term] id: CHEBI:52982 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp alt_id: CHEBI:52952 alt_id: CHEBI:52981 alt_id: CHEBI:59264 def: "An amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H55N3O19" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H55N3O19/c1-11-17(32-26(44)14(38)5-8-35)20(41)23(29(47)49-11)52-31-25(22(43)19(13(3)51-31)34-28(46)16(40)7-10-37)53-30-24(48-4)21(42)18(12(2)50-30)33-27(45)15(39)6-9-36/h11-25,29-31,35-43,47H,5-10H2,1-4H3,(H,32,44)(H,33,45)(H,34,46)/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,29+,30-,31-/m1/s1/f/h32-34H" RELATED InChI [ChEBI:] synonym: "InChIKey=QLIUTTKWFPAPOF-UGVJVBFQDY" RELATED InChIKey [ChEBI:] synonym: "Vibrio Cholerae O1, serotype Ogawa trisaccharide" RELATED [ChEBI:] xref: CiteXplore:16098493 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose [Term] id: CHEBI:52984 name: trans-hexacos-2-enoic acid def: "The trans-isomer of hexacos-2-enoic acid" [] synonym: "(2E)-hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24+/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFPLNNQWZGXAH-BHLXSLPVDS" RELATED InChIKey [ChEBI:] xref: Beilstein:1714185 "Beilstein Registry Number" is_a: CHEBI:52985 ! hexacos-2-enoic acid [Term] id: CHEBI:52985 name: hexacos-2-enoic acid def: "A C26 monounsaturated fatty acid with the double bond at the 2-position." [] synonym: "1-Hexacosenoic acid" RELATED [ChemIDplus:] synonym: "[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "C26H50O2" RELATED FORMULA [ChEBI:] synonym: "hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexacosenoic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFPLNNQWZGXAH-LELJVTLKCE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:26444-07-5 "CAS Registry Number" is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:52986 name: cis-hexacos-2-enoic acid def: "The cis-isomer of hexacos-2-enoic acid" [] synonym: "(2Z)-hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24-/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFPLNNQWZGXAH-UMXCBNHLDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:52985 ! hexacos-2-enoic acid [Term] id: CHEBI:52987 name: L-asparagine derivative is_a: CHEBI:22654 ! asparagine derivative relationship: has_functional_parent CHEBI:17196 ! L-asparagine [Term] id: CHEBI:52988 name: N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosyl-N-stearoylceramide def: "A glycotetraosylceramide with an N-octadecanoyl substituent attached to the ceramide nitrogen." [] synonym: "C62H114N2O23" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1/f/h63-64H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQRPYKCGVLWFGH-STBAUYAKDO" RELATED InChIKey [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6265767 "Beilstein Registry Number" is_a: CHEBI:18259 ! N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramide [Term] id: CHEBI:52989 name: 4-hydroxy-3-iodophenylpyruvate def: "A phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4." [] synonym: "3-(4-hydroxy-3-iodophenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Iodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C9H6IO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1/fC9H6IO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDAHFUWPMGXLON-SSJWSCTDCP" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1I" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03987 "KEGG COMPOUND" is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_base_of CHEBI:28039 ! 4-hydroxy-3-iodophenylpyruvic acid [Term] id: CHEBI:52990 name: tin oxide def: "A compound of tin and oxygen." [] synonym: "oxides of tin" RELATED [ChEBI:] synonym: "tin oxides" RELATED [ChEBI:] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:50535 ! tin coordination entity [Term] id: CHEBI:52991 name: tin dioxide def: "A tin oxide compound consisting of tin(IV) covalently bound to two oxygen atoms." [] synonym: "Cassiterite" RELATED [ChemIDplus:] synonym: "Flowers of tin" RELATED [ChemIDplus:] synonym: "InChI=1/2O.Sn" RELATED InChI [ChEBI:] synonym: "InChIKey=XOLBLPGZBRYERU-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "O2Sn" RELATED FORMULA [ChEBI:] synonym: "O=[Sn]=O" RELATED SMILES [ChEBI:] synonym: "Stannic anhydride" RELATED [ChemIDplus:] synonym: "Stannic dioxide" RELATED [ChemIDplus:] synonym: "Stannic oxide" RELATED [ChemIDplus:] synonym: "stannic oxide" RELATED [SUBMITTER:] synonym: "tin dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tin Oxide" RELATED [ChemIDplus:] synonym: "Tin Peroxide" RELATED [ChemIDplus:] synonym: "tin(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(IV) oxide" RELATED [SUBMITTER:] synonym: "White tin oxide" RELATED [ChemIDplus:] xref: ChemIDplus:1317-45-9 "CAS Registry Number" xref: ChemIDplus:18282-10-5 "CAS Registry Number" xref: Gmelin:9355 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18282-10-5 "CAS Registry Number" is_a: CHEBI:52990 ! tin oxide [Term] id: CHEBI:52993 name: lormetazepam alt_id: CHEBI:127028 alt_id: CHEBI:31782 alt_id: CHEBI:52992 def: "A 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position." [] synonym: "(+-)-Lorazepam" RELATED [DrugBank:] synonym: "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one" RELATED [ChemIDplus:] synonym: "7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "C16H12Cl2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FJIKWRGCXUCUIG-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Loramet (TN)" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Lorazepam" RELATED [DrugBank:] synonym: "Lormetazepam" EXACT [KEGG DRUG:] synonym: "lormetazepamum" RELATED INN [ChemIDplus:] synonym: "Methyllorazepam" RELATED [ChemIDplus:] synonym: "N-Methyllorazepam" RELATED [ChemIDplus:] synonym: "O-Chlorooxazepam" RELATED [DrugBank:] synonym: "O-Chloroxazepam" RELATED [ChemIDplus:] xref: Beilstein:759821 "Beilstein Registry Number" xref: ChemIDplus:848-75-9 "CAS Registry Number" xref: DrugBank:DB00186 "DrugBank" xref: KEGG DRUG:848-75-9 "CAS Registry Number" xref: KEGG DRUG:D01657 "KEGG DRUG" xref: NIST Chemistry WebBook:848-75-9 "CAS Registry Number" xref: Patent:BE621819 "Patent" xref: Patent:US3296249 "Patent" is_a: CHEBI:35500 ! 1,4-benzodiazepinone is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:52994 name: precursor Z def: "A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system." [] synonym: "8-amino-2,12-dihydroxy-4a,5a,6,9,11,11a-hexahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,9,12,16H,1H2,(H,18,19)(H4,11,13,14,15,17)/f/h13,15,18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JWKBGJICLAAZAU-PHKGMXBJCH" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NC3OC4COP(O)(=O)OC4=C(O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: CiteXplore:12571226 "PubMed citation" is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: is_conjugate_acid_of CHEBI:58907 ! precursor Z(2-) relationship: is_conjugate_acid_of CHEBI:59648 ! precursor Z(1-) [Term] id: CHEBI:52995 name: molybdopterin synthase intermediate def: "An organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system." [] synonym: "(2-amino-7-hydroxy-4-oxo-6-sulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N5O7PS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H14N5O7PS/c11-10-14-7-4(8(17)15-10)12-3-6(24)5(16)2(22-9(3)13-7)1-21-23(18,19)20/h2-3,9,12,16,24H,1H2,(H2,18,19,20)(H4,11,13,14,15,17)/f/h13,15,18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LKOHPNNPOQMIGG-JDLGYYTBCY" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: CiteXplore:12571226 "PubMed citation" is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:52996 name: alpha-D-glucosyl-(1->3)-D-mannopyranose def: "An alpha-linked D-glucopyranosyl-(1->3)-D-mannopyranose compound with undefined stereochemistry at the reducing end." [] synonym: "3-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->3)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-WVUQMAKNBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:6701548 "Beilstein Registry Number" is_a: CHEBI:52997 ! D-glucopyranosyl-(1->3)-D-mannopyranose [Term] id: CHEBI:52997 name: D-glucopyranosyl-(1->3)-D-mannopyranose def: "A (1->3)-linked D-glucosyl-D-mannose compound with undefined stereochemistry at both anomeric centres." [] synonym: "3-O-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "D-glucopyranosyl-(1->3)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-ZILAPFJRBW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292728 "Beilstein Registry Number" is_a: CHEBI:21010 ! D-glucosyl-D-mannose [Term] id: CHEBI:52998 name: interleukins is_obsolete: true [Term] id: CHEBI:52999 name: interferon is_obsolete: true [Term] id: CHEBI:529996 name: cytochalasin D def: "A mycotoxin, which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis." [] synonym: "(3S,3aR,4S,6S,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,18-Dihydroxy-10-phenyl-5,16,18-trimethyl-(11)cytochalas-21-acetoxy-6(12),13,19-trien-17-one" RELATED [ChemIDplus:] synonym: "[H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\\C=C\\[C@@](C)(O)C(=O)[C@@H](C)C\\C=C\\C1[C@H](O)C(=C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "C30H37NO6" RELATED FORMULA [ChEBI:] synonym: "Cytohalasin D" RELATED [ChemIDplus:] synonym: "InChI=1/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23-,24+,25-,26+,29+,30+/m0/s1/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=SDZRWUKZFQQKKV-YSLPTORADC" RELATED InChIKey [ChEBI:] synonym: "Lygosporin A" RELATED [ChemIDplus:] synonym: "Zygosporin A" RELATED [ChemIDplus:] xref: Beilstein:1632828 "Beilstein Registry Number" xref: ChemIDplus:22144-77-0 "CAS Registry Number" is_a: CHEBI:23528 ! cytochalasin is_a: CHEBI:26979 ! organic heterotricyclic compound relationship: has_role CHEBI:25442 ! mycotoxin relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor [Term] id: CHEBI:53 name: (+)-beta-phellandrene def: "A beta-phellandrene that has formula C10H16." [] synonym: "(+)-beta-Phellandrene" EXACT [KEGG COMPOUND:] synonym: "(+)-p-mentha-1(7),2-diene" RELATED [IUPAC:] synonym: "(4S)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-isopropyl-6-methylenecyclohexene" RELATED [ChEBI:] synonym: "[H][C@]1(CCC(=C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LFJQCDVYDGGFCH-JTQLQIEIBD" RELATED InChIKey [ChEBI:] xref: Beilstein:3194593 "Beilstein Registry Number" xref: KEGG COMPOUND:555-10-2 "CAS Registry Number" xref: KEGG COMPOUND:6153-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C09877 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090022 "LIPID MAPS instance" is_a: CHEBI:48741 ! beta-phellandrene relationship: is_enantiomer_of CHEBI:129 ! (-)-beta-phellandrene [Term] id: CHEBI:53000 name: epitope def: "The role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds." [] synonym: "antigenic determinant" RELATED [ChEBI:] synonym: "epitope function" RELATED [ChEBI:] synonym: "epitope role" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:53001 name: nickel sulfate def: "A metal sulfate compound having nickel(2+) as the counterion." [] synonym: "[Ni++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fNi.O4S/qm;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LGQLOGILCSXPEA-JREQEGMCCQ" RELATED InChIKey [ChEBI:] synonym: "Nickel sulfate" EXACT [ChemIDplus:] synonym: "Nickel sulfate(1:1)" RELATED [ChemIDplus:] synonym: "Nickel sulphate" RELATED [ChemIDplus:] synonym: "nickel(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(II) sulfate" RELATED [IUPAC:] synonym: "Nickel(II) sulfate (1:1)" RELATED [ChemIDplus:] synonym: "NiO4S" RELATED FORMULA [ChEBI:] synonym: "NiSO4" RELATED [IUPAC:] xref: ChemIDplus:7786-81-4 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: CiteXplore:10444250 "PubMed citation" xref: CiteXplore:10469300 "PubMed citation" xref: CiteXplore:10975816 "PubMed citation" xref: CiteXplore:11207315 "PubMed citation" xref: CiteXplore:11851891 "PubMed citation" xref: CiteXplore:14634084 "PubMed citation" xref: CiteXplore:1694310 "PubMed citation" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:2026136 "PubMed citation" xref: CiteXplore:2415590 "PubMed citation" xref: CiteXplore:2477914 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: CiteXplore:7687268 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: CiteXplore:8891004 "PubMed citation" xref: Gmelin:8299 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7786-81-4 "CAS Registry Number" is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:49786 ! nickel(2+) [Term] id: CHEBI:53002 name: beta amyloid is_obsolete: true [Term] id: CHEBI:53003 name: naphthalene-1,5-diamine def: "A naphthalenediamine compound having amino substituents in the 1- and 5-positions." [] synonym: "1,5-diaminonaphthalene" RELATED [SUBMITTER:] synonym: "1,5-Diaminonaphthalene" RELATED [ChemIDplus:] synonym: "1,5-naphthalenediamine" RELATED [SUBMITTER:] synonym: "1,5-Naphthalenediamine" RELATED [ChemIDplus:] synonym: "1,5-Naphthylenediamine" RELATED [ChemIDplus:] synonym: "C10H10N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQSABULTKYLFEV-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "naphthalene-1,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1cccc2c(N)cccc12" RELATED SMILES [ChEBI:] xref: Beilstein:907947 "Beilstein Registry Number" xref: ChemIDplus:2243-62-1 "CAS Registry Number" xref: NIST Chemistry WebBook:2243-62-1 "CAS Registry Number" is_a: CHEBI:53009 ! naphthalenediamine relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:53004 name: inositol-P-ceramide def: "A ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen." [] synonym: "1-{[{[(2S,3S,4R)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C50H100NO13P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41+,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1/f/h51,61H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMXMKGYRVPAIJJ-WLCBABOFDN" RELATED InChIKey [ChEBI:] synonym: "IPC" RELATED [SUBMITTER:] xref: CiteXplore:7957179 "PubMed citation" is_a: CHEBI:24847 ! ceramide phosphoinositol is_a: CHEBI:46970 ! phytosphingosine 1-phosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: has_functional_parent CHEBI:46961 ! phytosphingosine [Term] id: CHEBI:53005 name: inositol phosphomannosylinositol phosphoceramide def: "A mannosylinositol phosphorylceramide compound having an inositol-1-phosphoryl group attached to the 4-position of the mannose residue and a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen." [] synonym: "C62H121NO26P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)49(71)50(72)58(56(60)78)86-62-55(77)54(76)57(44(39-64)85-62)87-91(82,83)89-59-51(73)47(69)46(68)48(70)52(59)74/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59-,60-,62-/m0/s1/f/h63,80,82H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLRAWGAIAQKMSU-JZRIURRGDM" RELATED InChIKey [ChEBI:] synonym: "MIP2C" RELATED [SUBMITTER:] xref: CiteXplore:7957179 "PubMed citation" is_a: CHEBI:24847 ! ceramide phosphoinositol is_a: CHEBI:25168 ! mannosylinositol phosphorylceramide is_a: CHEBI:46961 ! phytosphingosine is_a: CHEBI:46970 ! phytosphingosine 1-phosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:53006 name: inositol phosphoceramide B is_obsolete: true [Term] id: CHEBI:53007 name: inositol phosphoceramide C is_obsolete: true [Term] id: CHEBI:53008 name: inositol phosphoceramide D is_obsolete: true [Term] id: CHEBI:53009 name: naphthalenediamine is_a: CHEBI:23666 ! diamine [Term] id: CHEBI:53010 name: nucleoside 2'-phosphate synonym: "Nucleoside 2'-phosphate" EXACT [KEGG COMPOUND:] synonym: "nucleoside 2'-phosphates" RELATED [ChEBI:] xref: KEGG COMPOUND:C03418 "KEGG COMPOUND" is_a: CHEBI:29075 ! mononucleotide [Term] id: CHEBI:53011 name: 5'-phosphoguanosine-3'-diphosphate def: "A 5'-phosphonucleoside 3'-diphosphate compound having guanine as the nucleobase." [] synonym: "C10H16N5O14P3" RELATED FORMULA [ChEBI:] synonym: "guanosine 5'-(dihydrogen phosphate) 3'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h14,18-19,21-22,24H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NLQLQMLFCFBXQO-NYBDUMRYDS" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1201175 "Beilstein Registry Number" is_a: CHEBI:16612 ! 5'-phosphonucleoside 3'-diphosphate [Term] id: CHEBI:53012 name: xanthosine 5'-phosphate def: "xanthosine phosphate compounds having phosphate groups at position 5'." [] synonym: "xanthosine 5'-phosphates" RELATED [ChEBI:] is_a: CHEBI:27329 ! xanthosine phosphate [Term] id: CHEBI:53013 name: cytidine-3'-monophosphate alt_id: CHEBI:1335 alt_id: CHEBI:23517 alt_id: CHEBI:28929 alt_id: CHEBI:41345 alt_id: CHEBI:41615 alt_id: CHEBI:530604 def: "A cytidine 3'-phosphate compound with a monophosphate group at the 3'-position." [] synonym: "3'-CMP" RELATED [KEGG COMPOUND:] synonym: "3'-Cytidylic acid" RELATED [ChemIDplus:] synonym: "3'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cytidine 3'-monophosphate" RELATED [ChemIDplus:] synonym: "Cytidine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "CYTIDINE-3'-MONOPHOSPHATE" EXACT [PDB:] synonym: "Cytidine-3'-Monophosphate" EXACT [DrugBank:] synonym: "InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UOOOPKANIPLQPU-KWRCWRNTDD" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:46971 "Beilstein Registry Number" xref: ChemIDplus:84-52-6 "CAS Registry Number" xref: DrugBank:DB01961 "DrugBank" xref: KEGG COMPOUND:63-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C05822 "KEGG COMPOUND" is_a: CHEBI:23518 ! cytidine 3'-phosphate is_a: CHEBI:37018 ! pyrimidine ribonucleoside 3'-monophosphate [Term] id: CHEBI:53014 name: N(6)-carboxymethyl-L-lysine def: "An L-lysine derivative with a carboxymethyl substituent at the N(6)-position." [] synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NUXSIDPKKIEIMI-PMMVGHLFDD" RELATED InChIKey [ChEBI:] synonym: "N(6)-(carboxymethyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-Carboxymethyllysine" RELATED [ChemIDplus:] synonym: "N(epsilon)-(Carboxymethyl)lysine" RELATED [ChemIDplus:] synonym: "N[C@@H](CCCCNCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "NECML" RELATED [ChemIDplus:] xref: Beilstein:4989963 "Beilstein Registry Number" xref: ChemIDplus:5746-04-3 "CAS Registry Number" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:25095 ! L-lysine derivative relationship: has_functional_parent CHEBI:18019 ! L-lysine [Term] id: CHEBI:53015 name: N(6)-carboxymethyl-L-lysine residue synonym: "C8H14N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:53014 ! N(6)-carboxymethyl-L-lysine [Term] id: CHEBI:53016 name: sulfamethoxazole hydroxylamine def: "A sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." [] synonym: "4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-(hydroxyamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N3O4S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MJAMPGKHIZXVFJ-NDKGDYFDCS" RELATED InChIKey [ChEBI:] synonym: "Smx-HA" RELATED [ChemIDplus:] synonym: "SMX-NHOH" RELATED [ChEBI:] synonym: "Sulfamethoxazole hydroxylamine" EXACT [ChemIDplus:] xref: Beilstein:6336217 "Beilstein Registry Number" xref: ChemIDplus:114438-33-4 "CAS Registry Number" xref: CiteXplore:10843725 "PubMed citation" xref: CiteXplore:11350866 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:55373 ! isoxazoles relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_functional_parent CHEBI:9332 ! sulfamethoxazole relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:53017 name: nitrososulfamethoxazole def: "A sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom." [] synonym: "4-Nitrososulfamethoxazole" RELATED [ChemIDplus:] synonym: "C10H9N3O4S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHNQGDUYHCZZPT-NDKGDYFDCE" RELATED InChIKey [ChEBI:] synonym: "N-(5-Methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide" RELATED [ChemIDplus:] synonym: "N-(5-methylisoxazol-3-yl)-4-nitrosobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "nitroso sulphamethoxazole" RELATED [ChEBI:] synonym: "SMX-NO" RELATED [ChEBI:] xref: Beilstein:6338308 "Beilstein Registry Number" xref: ChemIDplus:131549-85-4 "CAS Registry Number" xref: CiteXplore:10843725 "PubMed citation" xref: CiteXplore:11350866 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35800 ! nitroso compound is_a: CHEBI:45373 ! sulfanilamide is_a: CHEBI:55373 ! isoxazoles relationship: has_functional_parent CHEBI:9332 ! sulfamethoxazole relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:53018 name: 2,4-dinitrophenyl group def: "An organyl group consisting of a benzene ring with two nitro substituents at positions 2 and 4 relative to the point of attachment." [] synonym: "2,4-dinitrophenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N2O4" RELATED FORMULA [ChEBI:] synonym: "DNP" RELATED [ChEBI:] synonym: "NC2,4-dinitrophenyl" RELATED [ChEBI:] xref: CiteXplore:11168631 "PubMed citation" xref: CiteXplore:15696100 "PubMed citation" xref: CiteXplore:18827366 "PubMed citation" xref: CiteXplore:19171927 "PubMed citation" xref: CiteXplore:2420897 "PubMed citation" xref: CiteXplore:58832 "PubMed citation" xref: CiteXplore:7994925 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:53019 name: glycan G00008 def: "A dolichyl diphosphooligosaccharide compound consisting of a branched tetradecasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "(Glc)3(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C108H184N2O77P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C113H192N2O77P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)71(141)89(53(32-125)175-101)180-100-58(114-42(7)128)70(140)90(52(31-124)174-100)181-110-88(158)96(69(139)57(179-110)36-164-103-85(155)95(184-107-84(154)79(149)92(55(34-127)177-107)183-105-81(151)73(143)61(131)45(24-117)167-105)68(138)56(178-103)35-163-102-83(153)78(148)91(54(33-126)176-102)182-104-80(150)72(142)60(130)44(23-116)166-104)187-112-99(77(147)65(135)48(27-120)172-112)190-113-98(76(146)64(134)49(28-121)173-113)189-109-86(156)93(66(136)50(29-122)170-109)185-108-87(157)94(67(137)51(30-123)169-108)186-111-97(75(145)63(133)47(26-119)171-111)188-106-82(152)74(144)62(132)46(25-118)168-106/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/b38-15+,39-17+,40-19+/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82-,83+,84+,85+,86+,87-,88+,89-,90-,91-,92-,93+,94+,95+,96+,97-,98+,99+,100+,101-,102+,103+,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-/m1/s1/f/h114-115,159,161H" RELATED InChI [ChEBI:] synonym: "InChIKey=MSRIEQBVNYLVDQ-ZMNPJBNZDU" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00008 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:53020 name: glycan G10599 def: "A dolichyl diphosphooligosaccharide compound consisting of a branched tridecasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "(Glc)2(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C107H182N2O72P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)68(133)85(51(31-118)165-96)170-95-56(108-41(7)121)67(132)86(50(30-117)164-95)171-105-84(149)92(177-106-94(73(138)62(127)46(26-113)162-106)179-107-93(72(137)61(126)47(27-114)163-107)178-104-83(148)90(64(129)49(29-116)161-104)176-103-82(147)89(63(128)48(28-115)160-103)174-101-78(143)71(136)60(125)45(25-112)159-101)66(131)55(169-105)35-155-98-81(146)91(175-102-80(145)75(140)88(53(33-120)167-102)173-100-77(142)70(135)59(124)44(24-111)158-100)65(130)54(168-98)34-154-97-79(144)74(139)87(52(32-119)166-97)172-99-76(141)69(134)58(123)43(23-110)157-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19+/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96-,97+,98+,99-,100-,101-,102-,103-,104-,105+,106-,107-/m1/s1/f/h108-109,150,152H" RELATED InChI [ChEBI:] synonym: "InChIKey=MICPZJKUQZOIEV-DMDWQPPCDP" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G10599 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:53021 name: inositol phosphosphingolipid def: "A ceramide phosphoinositol compound having N-acylated sphing-4-enine as the ceramide component." [] synonym: "1-[{[(2S,3R)-2-alkanamido-3-hydroxyoctadec-4-en-1-yloxy](hydroxy)phosphoryl}oxy]-D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "C25H46NO11P" RELATED FORMULA [ChEBI:] synonym: "inositol phosphosphingolipids" RELATED [ChEBI:] is_a: CHEBI:24847 ! ceramide phosphoinositol relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: has_functional_parent CHEBI:26743 ! sphing-4-enine [Term] id: CHEBI:53022 name: glycan G00006 def: "A dolichyl diphosphooligosaccharide compound consisting of a branched heptasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "C66H112N2O42P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C71H122N2O42P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19+/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66-,67+,68-,69+,70-,71-/m1/s1/f/h72-73,96,98H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYYPTQKNNHAOBO-MTYWUXMMDV" RELATED InChIKey [ChEBI:] xref: KEGG GLYCAN:G00006 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:53023 name: glycan G10595 def: "A dolichyl diphosphooligosaccharide compound consisting of a branched octasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "C72H124N2O47P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C77H132N2O47P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C77H132N2O47P2/c1-31(2)13-9-14-32(3)15-10-16-33(4)17-11-18-34(5)19-12-20-35(6)21-22-110-127(105,106)126-128(107,108)125-71-47(79-37(8)88)55(96)64(44(29-86)117-71)119-70-46(78-36(7)87)54(95)65(43(28-85)116-70)120-75-63(104)67(53(94)45(118-75)30-109-72-62(103)66(52(93)42(27-84)111-72)121-73-60(101)56(97)48(89)38(23-80)112-73)122-76-69(59(100)51(92)40(25-82)114-76)124-77-68(58(99)50(91)41(26-83)115-77)123-74-61(102)57(98)49(90)39(24-81)113-74/h13,15,17,19,35,38-77,80-86,89-104H,9-12,14,16,18,20-30H2,1-8H3,(H,78,87)(H,79,88)(H,105,106)(H,107,108)/b32-15+,33-17+,34-19+/t35?,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73-,74-,75+,76-,77-/m1/s1/f/h78-79,105,107H" RELATED InChI [ChEBI:] synonym: "InChIKey=HRFNILJLLHZHCH-FOEZSRHTDT" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G10595 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:53024 name: alk-2-enoyl-CoA def: "An acyl-CoA compound having an unspecified 2-alkenoyl group as the S-acyl substituent." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(alk-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "alk-2-enoyl-CoAs" RELATED [ChEBI:] synonym: "C24H39N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A [Term] id: CHEBI:53025 name: L-galactose 1-phosphate def: "A galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position." [] synonym: "1-O-phosphono-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-CWQPIWOSDL" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:15550539 "PubMed citation" xref: CiteXplore:19339506 "PubMed citation" is_a: CHEBI:20960 ! galactose phosphate relationship: has_functional_parent CHEBI:37619 ! L-galactopyranose [Term] id: CHEBI:53026 name: (5S,6S)-di-HETE def: "A leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents." [] synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5S,6S-DiHETE" RELATED [LIPID MAPS:] synonym: "5S,6S-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "C20H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVZBUUTTYHTDRR-YFKDZSKODF" RELATED InChIKey [ChEBI:] xref: Beilstein:528507 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03060018 "LIPID MAPS instance" is_a: CHEBI:25029 ! leukotriene is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36038 ! icosa-7,9,11,14-tetraenoic acid [Term] id: CHEBI:53027 name: Delta(6)-trans,Delta(8)-cis-leukotriene B4 def: "A leukotriene compound having double bonds in the 6-, 8-, 10- and 14-positions and 5(S)- and 12(R)-hydroxy substituents." [] synonym: "(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=VNYSSYRCGWBHLG-IYPYDNHZDF" RELATED InChIKey [ChEBI:] xref: Beilstein:8442969 "Beilstein Registry Number" is_a: CHEBI:25029 ! leukotriene is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:36045 ! icosa-6,8,10,14-tetraenoic acid [Term] id: CHEBI:53028 name: 4-deoxy-4-formamido-beta-L-arabinopyranosyl undecaprenyl phosphate def: "A polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-beta-L-arabinopyranose attached at the 1-position to undecaprenyl phosphate." [] synonym: "4-deoxy-4-formamido-1-O-(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H100NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61-/m0/s1/f/h62,66H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTATMYQJZYGGT-YWVKCLJBDM" RELATED InChIKey [ChEBI:] synonym: "Undecaprenyl phosphate alpha-L-Ara4FN" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C16156 "KEGG COMPOUND" is_a: CHEBI:26185 ! polyprenyl glycosyl phosphate relationship: has_functional_parent CHEBI:16591 ! undecaprenol relationship: has_functional_parent CHEBI:46992 ! 4-amino-4-deoxy-alpha-L-arabinopyranose [Term] id: CHEBI:53030 name: oxysterol def: "An oxygenated derivative of cholesterol" [] synonym: "oxysterols" RELATED [ChEBI:] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:53031 name: docosaprenyl diphosphate def: "A polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-docosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C110H180O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C110H180O7P2/c1-89(2)45-24-46-90(3)47-25-48-91(4)49-26-50-92(5)51-27-52-93(6)53-28-54-94(7)55-29-56-95(8)57-30-58-96(9)59-31-60-97(10)61-32-62-98(11)63-33-64-99(12)65-34-66-100(13)67-35-68-101(14)69-36-70-102(15)71-37-72-103(16)73-38-74-104(17)75-39-76-105(18)77-40-78-106(19)79-41-80-107(20)81-42-82-108(21)83-43-84-109(22)85-44-86-110(23)87-88-116-119(114,115)117-118(111,112)113/h45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87H,24-44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88H2,1-23H3,(H,114,115)(H2,111,112,113)/f/h111-112,114H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZSGVQIBVJYUCN-CRSCDTAPCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53032 name: henicosaprenyl diphosphate def: "A polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83-henicosamethyltetraoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82-henicosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C105H172O7P2" RELATED FORMULA [ChEBI:] synonym: "heneicosaprenyl diphosphate" RELATED [ChEBI:] synonym: "InChI=1/C105H172O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84H2,1-22H3,(H,109,110)(H2,106,107,108)/f/h106-107,109H" RELATED InChI [ChEBI:] synonym: "InChIKey=BZGGMKNQGHICEP-KBOZPVEICQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53033 name: icosaprenyl diphosphate def: "A polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-icosaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C100H164O7P2" RELATED FORMULA [ChEBI:] synonym: "eicosaprenyl diphosphate" RELATED [ChEBI:] synonym: "InChI=1/C100H164O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80H2,1-21H3,(H,104,105)(H2,101,102,103)/f/h101-102,104H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDALOUQNOWKDTH-OHPRTXKACO" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:530332 name: 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide alt_id: CHEBI:46257 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:53034 name: nonadecaprenyl diphosphate def: "A polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-nonadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-dihydrononadecaprenyl phosphate" RELATED [LIPID MAPS:] synonym: "C95H156O7P2" RELATED FORMULA [ChEBI:] synonym: "Dolichyl-19 phosphate" RELATED [LIPID MAPS:] synonym: "InChI=1/C95H156O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76H2,1-20H3,(H,99,100)(H2,96,97,98)/f/h96-97,99H" RELATED InChI [ChEBI:] synonym: "InChIKey=FYEGCRWKXQFQDE-SGDMSHCMCE" RELATED InChIKey [ChEBI:] xref: LIPID MAPS:LMPR03080001 "LIPID MAPS instance" is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53035 name: octadecaprenyl diphosphate def: "A polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-octadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C90H148O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93)/f/h91-92,94H" RELATED InChI [ChEBI:] synonym: "InChIKey=WNICBRGZOCTJGZ-DYNVYPOMCM" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53036 name: heptadecaprenyl diphosphate def: "A polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67-heptadecamethyloctahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66-heptadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C85H140O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C85H140O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68H2,1-18H3,(H,89,90)(H2,86,87,88)/f/h86-87,89H" RELATED InChI [ChEBI:] synonym: "InChIKey=ULBHNJNYJOQJSB-HIUKLSGJCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53037 name: hexadecaprenyl diphosphate def: "A polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C80H132O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)/f/h81-82,84H" RELATED InChI [ChEBI:] synonym: "InChIKey=TUNIPIPDJADHSR-SGBPNSDOCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53038 name: pentadecaprenyl diphosphate def: "A polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C75H124O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)/f/h76-77,79H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVNQDRCBLMBUSX-XIRHQXDZCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53039 name: tetradecaprenyl diphosphate def: "A polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C70H116O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/f/h71-72,74H" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKGBQNORGVQHY-ONBOSUGUCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53040 name: tridecaprenyl diphosphate def: "A polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C65H108O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/f/h66-67,69H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZNALTJEOIIEJL-TWPSELGZCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53041 name: dodecaprenyl diphosphate def: "A polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C60H100O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/f/h61-62,64H" RELATED InChI [ChEBI:] synonym: "InChIKey=WURMRKUXTPWSRM-YVUXYGLTCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53042 name: undecaprenyl diphosphate def: "A polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C55H92O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/f/h56-57,59H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-SADOIYLHCN" RELATED InChIKey [ChEBI:] xref: Beilstein:2407845 "Beilstein Registry Number" is_a: CHEBI:27193 ! undecaprenyl phosphate is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53043 name: decaprenyl diphosphate def: "A polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C50H84O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/f/h51-52,54H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-QVVMWCOZCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53044 name: nonaprenyl diphosphate def: "A polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C45H76O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=IVLBHBFTRNVIAP-YQENEGPOCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53045 name: octaprenyl diphosphate def: "A polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/f/h41-42,44H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKKLDISSULFFQO-CMDLNCQLCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53046 name: heptaprenyl diphosphate def: "A polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C35H60O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/f/h36-37,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=LSJLEXWXRKTZAJ-OXWJLTIYCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53047 name: hexaprenyl diphosphate def: "A polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/f/h31-32,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGFSMHKFTZROKJ-FSDJKJBSCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53048 name: pentaprenyl diphosphate def: "A polyprenol diphosphate compound having five prenyl units with undefined stereochemistry about the double bonds." [] synonym: "3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "C25H44O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/f/h26-27,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=JMVSBFJBMXQNJW-OWVQZIOCCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:53049 name: 1-fluoro-2,4-dinitrobenzene alt_id: CHEBI:376800 def: "A fluorobenzene compound with two nitro substituents in the 2- and 4-positions." [] synonym: "1,2,4-Fluorodinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-fluoro-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Fluoro-2,4-dinitrobenzene" EXACT [ChemIDplus:] synonym: "2,4-Dinitro-1-fluorobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrobenzene fluoride" RELATED [ChemIDplus:] synonym: "2,4-Dinitrobenzenefluoride" RELATED [ChemIDplus:] synonym: "2,4-Dinitrofluorobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrophenyl fluoride" RELATED [ChemIDplus:] synonym: "2,4-DNFB" RELATED [ChemIDplus:] synonym: "2,4-Dnfb" RELATED [NIST Chemistry WebBook:] synonym: "[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3FN2O4" RELATED FORMULA [ChEBI:] synonym: "DFB" RELATED [NIST Chemistry WebBook:] synonym: "Dinitrofluorobenzene" RELATED [ChemIDplus:] synonym: "DNFB" RELATED [ChemIDplus:] synonym: "FDNB" RELATED [ChemIDplus:] synonym: "Fluoro-2,4-dinitrobenzene" RELATED [ChemIDplus:] synonym: "Fluorodinitrobenzene" RELATED [ChemIDplus:] synonym: "InChI=1/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=LOTKRQAVGJMPNV-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:398632 "Beilstein Registry Number" xref: ChemIDplus:70-34-8 "CAS Registry Number" xref: CiteXplore:11739495 "PubMed citation" xref: CiteXplore:15307184 "PubMed citation" xref: CiteXplore:15328335 "PubMed citation" xref: CiteXplore:15696100 "PubMed citation" xref: CiteXplore:18827366 "PubMed citation" xref: CiteXplore:2420897 "PubMed citation" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:8466279 "PubMed citation" xref: CiteXplore:9326394 "PubMed citation" xref: Gmelin:564641 "Gmelin Registry Number" xref: NIST Chemistry WebBook:70-34-8 "CAS Registry Number" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:33286 ! agrochemical [Term] id: CHEBI:53050 name: trimellitic anhydride def: "A 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position." [] synonym: "1,2,4-Benzenetricarboxylic acid 1,2-anhydride" RELATED [ChemIDplus:] synonym: "1,2,4-Benzenetricarboxylic acid anhydride" RELATED [ChemIDplus:] synonym: "1,2,4-Benzenetricarboxylic acid, cyclic 1,2-anhydride" RELATED [ChemIDplus:] synonym: "1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid" RELATED [ChemIDplus:] synonym: "1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dioxo-5-phthalancarboxylic acid" RELATED [ChemIDplus:] synonym: "4-Carboxyphthalic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Anhydrotrimellic acid" RELATED [ChemIDplus:] synonym: "Anhydrotrimellitic acid" RELATED [ChemIDplus:] synonym: "Benzene-1,2,4-tricarboxylic-1,2-anhydride" RELATED [NIST Chemistry WebBook:] synonym: "C9H4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRPWOOOHEPICQU-KZFATGLACL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2C(=O)OC(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "TMA" RELATED [NIST Chemistry WebBook:] synonym: "TMAN" RELATED [NIST Chemistry WebBook:] synonym: "Trimellic acid 1,2-anhydride" RELATED [ChemIDplus:] synonym: "Trimellic acid anhydride" RELATED [ChemIDplus:] synonym: "Trimellitic acid 1,2-anhydride" RELATED [ChemIDplus:] synonym: "Trimellitic acid anhydride" RELATED [ChemIDplus:] synonym: "Trimellitic acid cyclic 1,2-anhydride" RELATED [ChemIDplus:] synonym: "Trimellitic anhydride" EXACT [ChemIDplus:] xref: Beilstein:9394 "Beilstein Registry Number" xref: ChemIDplus:552-30-7 "CAS Registry Number" xref: CiteXplore:11260158 "PubMed citation" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" xref: CiteXplore:18775882 "PubMed citation" xref: CiteXplore:6643875 "PubMed citation" xref: CiteXplore:6643876 "PubMed citation" xref: CiteXplore:6775023 "PubMed citation" xref: Gmelin:397507 "Gmelin Registry Number" xref: NIST Chemistry WebBook:552-30-7 "CAS Registry Number" is_a: CHEBI:35951 ! dioxo monocarboxylic acids is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride is_a: CHEBI:38831 ! 2-benzofurans relationship: has_functional_parent CHEBI:36605 ! phthalic anhydride relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:53051 name: 2,4-dinitro-1-thiocyanobenzene def: "A thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom." [] synonym: "2,4-Dinitro-1-thiocyanobenzene" EXACT [ChemIDplus:] synonym: "2,4-Dinitro-rhodanbenzol" RELATED [ChemIDplus:] synonym: "2,4-dinitrophenyl thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dinitrophenyl thiocyanate" RELATED [ChemIDplus:] synonym: "2,4-Dinitrophenylthiocyanate" RELATED [ChemIDplus:] synonym: "2,4-Dinitrothiocyanatebenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrothiocyanatobenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrothiocyanobenzene" RELATED [ChemIDplus:] synonym: "[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H3N3O4S" RELATED FORMULA [ChEBI:] synonym: "DNTB" RELATED [ChemIDplus:] synonym: "InChI=1/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=XQDQRCRASHAZBA-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1983292 "Beilstein Registry Number" xref: ChemIDplus:1594-56-5 "CAS Registry Number" xref: CiteXplore:58832 "PubMed citation" xref: CiteXplore:8466279 "PubMed citation" is_a: CHEBI:26955 ! thiocyanates is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:53053 name: 1-chloro-2,4,6-trinitrobenzene def: "A chlorobenzene compound with three nitro substituents in the 2-, 4- and 6-positions." [] synonym: "1-Chloro-2,4,6-trinitrobenzene" EXACT [ChemIDplus:] synonym: "2,4,6-Trinitro-1-chlorobenzene" RELATED [ChemIDplus:] synonym: "2,4,6-Trinitrochlorobenzene" RELATED [ChemIDplus:] synonym: "2-Chloro-1,3,5-trinitrobenzene" RELATED [ChemIDplus:] synonym: "2-chloro-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H2ClN3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJRJRUMKQCMYDL-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Picryl chloride" RELATED [ChemIDplus:] synonym: "TNCB" RELATED [ChEBI:] synonym: "Tncb" RELATED [NIST Chemistry WebBook:] synonym: "Trinitrochlorobenzene" RELATED [ChEBI:] xref: Beilstein:1588666 "Beilstein Registry Number" xref: ChemIDplus:88-88-0 "CAS Registry Number" xref: CiteXplore:11168631 "PubMed citation" xref: CiteXplore:12631250 "PubMed citation" xref: CiteXplore:12809997 "PubMed citation" xref: CiteXplore:15696100 "PubMed citation" xref: CiteXplore:16675348 "PubMed citation" xref: CiteXplore:3918942 "PubMed citation" xref: CiteXplore:7843258 "PubMed citation" xref: CiteXplore:9326394 "PubMed citation" xref: Gmelin:241377 "Gmelin Registry Number" xref: NIST Chemistry WebBook:88-88-0 "CAS Registry Number" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:530532 name: 1-(4-methoxybenzyl)-3-(5-nitro-1,3-thiazol-2-yl)urea alt_id: CHEBI:46044 is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:53055 name: 6-(alpha-D-glucosaminyl)-O-acyl-1-phosphatidyl-1D-myo-inositol def: "A 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol compound having an undefined acyl substituent in an unspecified position on the inositol ring." [] synonym: "6-(alpha-D-glucosaminyl)-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: SUBMITTER:G00145 "KEGG GLYCAN" is_a: CHEBI:17049 ! 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol [Term] id: CHEBI:53056 name: 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol def: "A 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol compound having an undefined acyl substituent in an unspecified position on the inositol ring." [] synonym: "6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: KEGG GLYCAN:G00146 "KEGG GLYCAN" is_a: CHEBI:53122 ! 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol [Term] id: CHEBI:53057 name: 6-O-\{2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having an alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl group at the 6-position, a phosphatidyl group at the 1-position and an undefined acyl substituent at an unspecified position." [] synonym: "6-O-{2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: SUBMITTER:G00147 "KEGG GLYCAN" is_a: CHEBI:24275 ! glucosaminylphosphatidylinositol [Term] id: CHEBI:530577 name: (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane alt_id: CHEBI:42923 is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:46946 ! N-sulfonyldiazepane [Term] id: CHEBI:53058 name: 6-O-\{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having an alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl group at the 6-position, a phosphatidyl group at the 1-position and an undefined acyl substituent at an unspecified position." [] synonym: "6-O-{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: SUBMITTER:G00148 "KEGG GLYCAN" is_a: CHEBI:24275 ! glucosaminylphosphatidylinositol [Term] id: CHEBI:53059 name: 6-O-\{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having an alpha-mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl moiety at the 6-position, a phosphatidyl substituent at the 1-position and an undefined acyl substituent in an unspecified position." [] synonym: "6-O-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: KEGG GLYCAN:G00149 "KEGG GLYCAN" is_a: CHEBI:24275 ! glucosaminylphosphatidylinositol [Term] id: CHEBI:530594 name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine alt_id: CHEBI:42663 is_a: CHEBI:46699 ! pyrazolopyridine is_a: CHEBI:48383 ! pyrazolopyridazine [Term] id: CHEBI:53060 name: 6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having an alpha-6-(2-aminoethylphosphoryl)mannosyl-(1->2)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-alpha-glucosaminyl moiety at the 6-position, a phosphatidyl substituent at the 1-position and an undefined acyl substituent in an unspecified position." [] synonym: "6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] xref: KEGG GLYCAN:G13044 "KEGG GLYCAN" is_a: CHEBI:24275 ! glucosaminylphosphatidylinositol [Term] id: CHEBI:530609 name: thymidine 3'-monophosphate alt_id: CHEBI:45842 alt_id: CHEBI:55552 def: "A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase." [] synonym: "3'-thymidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O8P" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=XXYIANZGUOSQHY-IUUZYFMUDB" RELATED InChIKey [ChEBI:] xref: Beilstein:47535 "Beilstein Registry Number" is_a: CHEBI:27001 ! thymidine phosphate is_a: CHEBI:36994 ! pyrimidine 2'-deoxyribonucleoside 3'-monophosphate [Term] id: CHEBI:53061 name: G13045 is_obsolete: true [Term] id: CHEBI:530615 name: cidofovir(2-) def: "The dianion obtained by removal of two protons from the phosphonic acid group of cidofovir." [] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N3O6P" RELATED FORMULA [ChEBI:] synonym: "cidofovir" RELATED [ChEMBL:] synonym: "cidofovir dianion" RELATED [ChEBI:] synonym: "InChI=1/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1/fC8H12N3O6P/h9H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VWFCHDSQECPREK-GQBPGVAJDQ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn(C[C@@H](CO)OCP([O-])([O-])=O)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:4710958 "Beilstein Registry Number" xref: ChEMBL:17438061 "PubMed citation" is_a: CHEBI:16215 ! phosphonate(2-) is_a: CHEBI:38337 ! pyrimidone relationship: is_conjugate_base_of CHEBI:3696 ! cidofovir anhydrous [Term] id: CHEBI:53062 name: G13046 is_obsolete: true [Term] id: CHEBI:53063 name: 2,4,6-trinitrobenzenesulfonic acid def: "A benzenesulfonic acid compound with three nitro substituents in the 2-, 4- and 6-positions." [] synonym: "2,4,6-Trinitrobenzene-1-sulfonic acid" RELATED [ChemIDplus:] synonym: "2,4,6-Trinitrobenzenesulfonic acid" EXACT [ChemIDplus:] synonym: "2,4,6-trinitrobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O9S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=NHJVRSWLHSJWIN-WYUMXYHSCG" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Picryl sulfonic acid" RELATED [ChemIDplus:] synonym: "picrylsulfonic acid" RELATED [ChEBI:] synonym: "TNBS" RELATED [ChEBI:] synonym: "Trinitrobenzenesulfonic acid" RELATED [ChemIDplus:] xref: Beilstein:572358 "Beilstein Registry Number" xref: ChemIDplus:2508-19-2 "CAS Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:11033063 "PubMed citation" xref: CiteXplore:12631250 "PubMed citation" xref: CiteXplore:16675348 "PubMed citation" xref: CiteXplore:17979222 "PubMed citation" xref: CiteXplore:7843258 "PubMed citation" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:9326394 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" xref: Gmelin:1051138 "Gmelin Registry Number" is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:35716 ! C-nitro compound relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:53064 name: 4-diphospho-1D-myo-inositol pentakisphosphate def: "A 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position." [] synonym: "1,2,3,5,6-pentakis-O-phosphono-1D-myo-inositol 4-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h7-8,10-11,13-14,16-17,19-20,22-23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-RYKGGAAFDO" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25447 ! myo-inositol pentakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:53065 name: 6-diphospho-1D-myo-inositol pentakisphosphate def: "A 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 6-position." [] synonym: "1,2,3,4,5-pentakis-O-phosphono-1D-myo-inositol 6-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H19O27P7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1/f/h7-8,10-11,13-14,16-17,19-20,22-23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-BFDAVZFZDF" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25447 ! myo-inositol pentakisphosphate relationship: has_functional_parent CHEBI:17268 ! myo-inositol [Term] id: CHEBI:53066 name: 4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate def: "A 1D-myo-inositol tetrakisphosphate compound with diphosphate groups attached at the 4- and 5-positions." [] synonym: "1,2,3,6-tetrakis-O-phosphono-1D-myo-inositol 4,5-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H20O30P8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1/f/h7-8,10-11,13-14,16-17,19-20,22-23,25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXPFHIDIIMSLOF-RIXUBKRWDJ" RELATED InChIKey [ChEBI:] synonym: "OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:14178 ! 1D-myo-inositol bis(diphosphate) tetrakisphosphate [Term] id: CHEBI:530668 name: [2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid) alt_id: CHEBI:40875 is_a: CHEBI:38922 ! dibenzofurans relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:53067 name: 2,4,6-trinitrophenyl group def: "An organyl group consisting of a benzene ring with three nitro substituents at positions 2, 4 and 6 relative to the point of attachment." [] synonym: "2,4,6-trinitrophenyl" RELATED [ChEBI:] synonym: "C6H2N3O6" RELATED FORMULA [ChEBI:] synonym: "TNP" RELATED [ChEBI:] synonym: "trinitrophenyl" RELATED [ChEBI:] xref: CiteXplore:11168631 "PubMed citation" xref: CiteXplore:12631250 "PubMed citation" xref: CiteXplore:15696100 "PubMed citation" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" xref: CiteXplore:9326394 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:53069 name: 2,4-dinitrobenzenesulfonate def: "A benzenesulfonate anion with two nitro substituents in the 2- and 4-positions." [] synonym: "2,4-dinitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C6H3N2O7S" RELATED FORMULA [ChEBI:] synonym: "DNBS" RELATED [ChEBI:] synonym: "InChI=1/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/p-1/fC6H3N2O7S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVOJUAKDTOOXRF-PGXRWSBPCX" RELATED InChIKey [ChEBI:] xref: Beilstein:3912248 "Beilstein Registry Number" xref: Gmelin:241723 "Gmelin Registry Number" is_a: CHEBI:22713 ! arenesulfonate is_a: CHEBI:35716 ! C-nitro compound relationship: is_conjugate_base_of CHEBI:53070 ! 2,4-dinitrobenzenesulfonic acid [Term] id: CHEBI:53070 name: 2,4-dinitrobenzenesulfonic acid def: "A benzenesulfonic acid compound with two nitro substituents in the 2- and 4-positions." [] synonym: "2,4-Dinitrobenzenesulfonic acid" EXACT [ChemIDplus:] synonym: "2,4-Dinitrobenzenesulphonic acid" RELATED [ChemIDplus:] synonym: "C6H4N2O7S" RELATED FORMULA [ChEBI:] synonym: "dinitrobenzenesulfonic acid" RELATED [ChEBI:] synonym: "DNBS" RELATED [ChEBI:] synonym: "InChI=1/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVOJUAKDTOOXRF-NDKGDYFDCT" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:2147447 "Beilstein Registry Number" xref: ChemIDplus:89-02-1 "CAS Registry Number" xref: CiteXplore:11739495 "PubMed citation" xref: CiteXplore:15307184 "PubMed citation" xref: CiteXplore:7994925 "PubMed citation" xref: CiteXplore:8466279 "PubMed citation" xref: Gmelin:5198 "Gmelin Registry Number" xref: NIST Chemistry WebBook:89-02-1 "CAS Registry Number" is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:35716 ! C-nitro compound relationship: is_conjugate_acid_of CHEBI:53069 ! 2,4-dinitrobenzenesulfonate [Term] id: CHEBI:53071 name: L-galactonate synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1/fC6H11O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHNJXZEOKUKBD-NNLMKJGWDY" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24148 ! galactonate relationship: is_conjugate_base_of CHEBI:37425 ! L-galactonic acid relationship: is_enantiomer_of CHEBI:12931 ! D-galactonate [Term] id: CHEBI:53072 name: beta-L-galactose 1-phosphate def: "A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre." [] synonym: "1-O-phosphono-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-GWCUPPAEDK" RELATED InChIKey [ChEBI:] synonym: "L-Galactose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8039534 "Beilstein Registry Number" xref: KEGG COMPOUND:C15926 "KEGG COMPOUND" is_a: CHEBI:53025 ! L-galactose 1-phosphate relationship: has_functional_parent CHEBI:37620 ! beta-L-galactose [Term] id: CHEBI:53074 name: diphenylcyclopropenone def: "A cyclopropenone compound having phenyl substituents at the 2- and 3-positions." [] synonym: "2,3-diphenylcycloprop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Diphenylcycloprop-2-en-1-one" RELATED [ChemIDplus:] synonym: "2,3-Diphenylcyclopropenone" RELATED [ChemIDplus:] synonym: "C15H10O" RELATED FORMULA [ChEBI:] synonym: "Diphencyprone" RELATED [ChemIDplus:] synonym: "Diphenylcyclopropenone" EXACT [ChemIDplus:] synonym: "DPC" RELATED [NIST Chemistry WebBook:] synonym: "DPCP" RELATED [ChEBI:] synonym: "InChI=1/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCIBTBXNLVOFER-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O=c1c(-c2ccccc2)c1-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:608049 "Beilstein Registry Number" xref: ChemIDplus:886-38-4 "CAS Registry Number" xref: CiteXplore:15009707 "PubMed citation" xref: Gmelin:409391 "Gmelin Registry Number" xref: NIST Chemistry WebBook:886-38-4 "CAS Registry Number" is_a: CHEBI:53075 ! cyclopropenone relationship: has_role CHEBI:47868 ! photosensitizing agent [Term] id: CHEBI:53075 name: cyclopropenone def: "Three-membered alicyclic ketones containing a single C=C double bond." [] synonym: "cyclopropenones" RELATED [ChEBI:] is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:53076 name: 4-(ethoxymethylene)-2-phenyloxazol-5-one def: "A 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." [] synonym: "2-phenyl-4-ethoxymethylene-5-oxazolone" RELATED [ChEBI:] synonym: "2-phenyl-oxazolone" RELATED [ChEBI:] synonym: "4-(ethoxymethylene)-2-phenyl-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one" RELATED [ChemIDplus:] synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C12H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SJHPCNCNNSSLPL-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "OXA" RELATED [ChEBI:] synonym: "oxazolone" RELATED [ChEBI:] synonym: "phenyl Ox" RELATED [ChEBI:] synonym: "phOx" RELATED [ChEBI:] xref: Beilstein:163055 "Beilstein Registry Number" xref: ChemIDplus:15646-46-5 "CAS Registry Number" xref: CiteXplore:12176098 "PubMed citation" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:15328335 "PubMed citation" xref: CiteXplore:17163956 "PubMed citation" xref: CiteXplore:19647056 "PubMed citation" xref: CiteXplore:6454743 "PubMed citation" xref: CiteXplore:6689303 "PubMed citation" xref: CiteXplore:90089 "PubMed citation" is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:46812 ! 1,3-oxazoles [Term] id: CHEBI:53077 name: 6-(4-hydroxy-3-nitrobenzamido)hexanoic acid def: "A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent." [] synonym: "6-[(4-hydroxy-3-nitrobenzoyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H16N2O6/c16-11-6-5-9(8-10(11)15(20)21)13(19)14-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H,14,19)(H,17,18)/f/h14,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKAIUEFOZOWBMI-OENXLSQZCL" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37622 ! carboxamide relationship: has_functional_parent CHEBI:16586 ! 6-aminohexanoic acid [Term] id: CHEBI:53078 name: N(6)-(2,4-dinitrophenyl)lysine def: "A lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position." [] synonym: "C12H16N4O6" RELATED FORMULA [ChEBI:] synonym: "Dinitrophenyl-lysine" RELATED [ChemIDplus:] synonym: "epsilon-2,4-Dinitrophenol lysine" RELATED [ChemIDplus:] synonym: "epsilon-Dinitrophenylated-lysine" RELATED [ChemIDplus:] synonym: "epsilon-Dinitrophenyllysine" RELATED [ChemIDplus:] synonym: "Epsilon-dnp-lysine" RELATED [ChemIDplus:] synonym: "InChI=1/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFKKPUNNTZKBSR-HCKMINDGCU" RELATED InChIKey [ChEBI:] synonym: "N(6)-(2,4-dinitrophenyl)lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3039744 "Beilstein Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:53079 ! lysine derivative relationship: has_functional_parent CHEBI:25094 ! lysine relationship: has_part CHEBI:50339 ! 4-aminobutyl group [Term] id: CHEBI:53079 name: lysine derivative is_a: CHEBI:25359 ! modified amino acid [Term] id: CHEBI:53080 name: N(6)-(2,4-dinitrophenyl)-L-lysine def: "An L-lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position." [] synonym: "C12H16N4O6" RELATED FORMULA [ChEBI:] synonym: "Dinitrophenyl-lysine" RELATED [ChemIDplus:] synonym: "DNP-L-Lys" RELATED [ChEBI:] synonym: "DNP-Lys" RELATED [ChEBI:] synonym: "epsilon-2,4-Dinitrophenol lysine" RELATED [ChemIDplus:] synonym: "epsilon-Dinitrophenylated-lysine" RELATED [ChemIDplus:] synonym: "epsilon-Dinitrophenyllysine" RELATED [ChemIDplus:] synonym: "InChI=1/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)/t9-/m0/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFKKPUNNTZKBSR-OCVBRQAYDR" RELATED InChIKey [ChEBI:] synonym: "N(6)-(2,4-dinitrophenyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2822998 "Beilstein Registry Number" xref: ChemIDplus:1094-76-4 "CAS Registry Number" xref: CiteXplore:12324415 "PubMed citation" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:53078 ! N(6)-(2,4-dinitrophenyl)lysine [Term] id: CHEBI:53081 name: prostaglandin F2alpha 1-ethanolamide def: "An N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine." [] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-N-(2-hydroxyethyl)prosta-5,13-dien-1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H39NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=XCVCLIRZZCGEMU-YHGQSBAMDC" RELATED InChIKey [ChEBI:] synonym: "N-(9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl)-ethanolamine" RELATED [LIPID MAPS:] synonym: "PGF2alpha-EA" RELATED [LIPID MAPS:] xref: Beilstein:10126778 "Beilstein Registry Number" xref: CiteXplore:16150817 "PubMed citation" xref: CiteXplore:18006499 "PubMed citation" xref: LIPID MAPS:LMFA03010075 "LIPID MAPS instance" is_a: CHEBI:36066 ! prostaglandins Falpha is_a: CHEBI:52640 ! N-acylethanolamine relationship: has_functional_parent CHEBI:15553 ! prostaglandin F2alpha [Term] id: CHEBI:53082 name: prostaglandin H2 1-ethanolamide def: "An N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine." [] synonym: "(5Z)-N-(2-hydroxyethyl)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxy-N-(2-hydroxyethyl)prosta-5,13-dien-1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37NO5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-21(19)28-27-20)10-7-4-5-8-11-22(26)23-14-15-24/h4,7,12-13,17-21,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=GOUQZQORWGWEFM-YHGQSBAMDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:26344 ! prostaglandins H is_a: CHEBI:52640 ! N-acylethanolamine relationship: has_functional_parent CHEBI:15554 ! prostaglandin H2 [Term] id: CHEBI:53083 name: N-(2,4-dinitrophenyl)serine def: "A serine derivative having an N-(2,4-dinitrophenyl) substituent." [] synonym: "C9H9N3O7" RELATED FORMULA [ChEBI:] synonym: "DNP-Ser" RELATED [ChEBI:] synonym: "InChI=1/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBQZBOCQYMVLTC-YHMJCDSICI" RELATED InChIKey [ChEBI:] synonym: "N-(2,4-Dinitrophenyl)-DL-serine" RELATED [ChemIDplus:] synonym: "N-(2,4-dinitrophenyl)serine" EXACT IUPAC_NAME [IUPAC:] synonym: "OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2820650 "Beilstein Registry Number" xref: ChemIDplus:10547-30-5 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:17822 ! serine relationship: has_part CHEBI:24712 ! hydroxymethyl group [Term] id: CHEBI:53084 name: N-(2,4-dinitrophenyl)-L-serine def: "An L-serine derivative having an N-(2,4-dinitrophenyl) substituent." [] synonym: "C9H9N3O7" RELATED FORMULA [ChEBI:] synonym: "DNP-Ser" RELATED [ChEBI:] synonym: "InChI=1/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBQZBOCQYMVLTC-AQCWBKAUDP" RELATED InChIKey [ChEBI:] synonym: "N-(2,4-dinitrophenyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,4-Dinitrophenyl)-L-serine" EXACT [ChemIDplus:] synonym: "OC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2169458 "Beilstein Registry Number" xref: ChemIDplus:1655-64-7 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:17115 ! L-serine relationship: has_part CHEBI:24712 ! hydroxymethyl group [Term] id: CHEBI:53085 name: N-(2,4-dinitrophenyl)proline def: "A proline derivative having an N-(2,4-dinitrophenyl) substituent." [] synonym: "1-(2,4-dinitrophenyl)proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N3O6" RELATED FORMULA [ChEBI:] synonym: "DNP-Pro" RELATED [ChEBI:] synonym: "InChI=1/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVZXUWLTGGBNHL-YAQRNVERCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:93596 "Beilstein Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38260 ! pyrrolidines relationship: has_functional_parent CHEBI:26271 ! proline [Term] id: CHEBI:53086 name: N-(2,4-dinitrophenyl)-L-proline def: "An L-proline derivative having an N-(2,4-dinitrophenyl) substituent." [] synonym: "1-(2,4-dinitrophenyl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2,4-Dinitrophenyl)-L-proline" RELATED [ChemIDplus:] synonym: "C11H11N3O6" RELATED FORMULA [ChEBI:] synonym: "DNP-L-Pro" RELATED [ChEBI:] synonym: "DNP-Pro" RELATED [ChEBI:] synonym: "InChI=1/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVZXUWLTGGBNHL-GTNTULIADP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5608202 "Beilstein Registry Number" xref: Beilstein:93597 "Beilstein Registry Number" xref: ChemIDplus:1655-55-6 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38260 ! pyrrolidines relationship: has_functional_parent CHEBI:17203 ! L-proline [Term] id: CHEBI:53087 name: 6-(4-hydroxy-5-iodo-3-nitrobenzamido)hexanoic acid def: "A carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent." [] synonym: "6-[(4-hydroxy-3-iodo-5-nitrobenzoyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15IN2O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H15IN2O6/c14-9-6-8(7-10(12(9)19)16(21)22)13(20)15-5-3-1-2-4-11(17)18/h6-7,19H,1-5H2,(H,15,20)(H,17,18)/f/h15,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=YRSRBWYEXNTPBJ-KJQBJTEXCJ" RELATED InChIKey [ChEBI:] synonym: "NIP" RELATED [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:37622 ! carboxamide relationship: has_functional_parent CHEBI:16586 ! 6-aminohexanoic acid [Term] id: CHEBI:53088 name: alizarin complexone def: "A 1,2-dihydroxyanthraquinone compound having a bis[(carboxymethyl)amino]methyl substituent at the 3-position." [] synonym: "1,2-Dihydroxy-anthrachinon-3-methylen-iminodiessigsaeure" RELATED [ChemIDplus:] synonym: "2,2'-{[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]imino}diacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxyanthraquinon-2-ylmethyliminodi(acetic acid)" RELATED [ChemIDplus:] synonym: "3-Aminomethylalizarin-N,N-diacetic acid" RELATED [ChemIDplus:] synonym: "Alizarin complexon" RELATED [ChemIDplus:] synonym: "Alizarin complexone" EXACT [ChemIDplus:] synonym: "Alizarin Fluorine Blue" RELATED [ChemIDplus:] synonym: "Alizarine complexon" RELATED [ChemIDplus:] synonym: "Alizarine complexone" RELATED [ChemIDplus:] synonym: "Alizarine Fluorine Blue" RELATED [ChemIDplus:] synonym: "Alizarinkomplexon" RELATED [ChemIDplus:] synonym: "Az-C" RELATED [ChEBI:] synonym: "C19H15NO8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWIGYBONXWGOQE-NPQUBYNZCU" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "{[(3,4-Dihydroxy-2-anthraquinonyl)methyl]imino}diacetic acid dihydrate" RELATED [ChemIDplus:] xref: Beilstein:2190028 "Beilstein Registry Number" xref: ChemIDplus:3952-78-1 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: Gmelin:63214 "Gmelin Registry Number" is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:37484 ! dihydroxyanthraquinone [Term] id: CHEBI:53089 name: 4-bromo-1-hydroxyanthraquinone-2-carboxylic acid def: "A 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position." [] synonym: "4-bromo-1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Az-B" RELATED [ChEBI:] synonym: "C15H7BrO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H7BrO5/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,19H,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=GRIYMOFQRPRQDQ-UYBDAZJACR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] xref: CiteXplore:14500876 "PubMed citation" is_a: CHEBI:28877 ! 1-hydroxyanthraquinone is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:53090 name: 1,3-dicyclohexylcarbodiimide alt_id: CHEBI:372538 def: "A carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms." [] synonym: "1,3-Dicyclohexylcarbodiimide" EXACT [ChemIDplus:] synonym: "Bis(cyclohexyl)carbodiimide" RELATED [ChemIDplus:] synonym: "C13H22N2" RELATED FORMULA [ChEBI:] synonym: "C1CCC(CC1)N=C=NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "Carbodicyclohexylimide" RELATED [NIST Chemistry WebBook:] synonym: "DCC" RELATED [ChemIDplus:] synonym: "DCCD" RELATED [ChemIDplus:] synonym: "DCCI" RELATED [ChemIDplus:] synonym: "Dicyclohexylcarbodiimide" RELATED [ChemIDplus:] synonym: "dicyclohexylmethanediimine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QOSSAOTZNIDXMA-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N,N'-Dicyclohexylcarbodiimide" RELATED [ChemIDplus:] synonym: "N,N'-Methanetetraylbiscyclohexaamine" RELATED [ChemIDplus:] xref: Beilstein:610662 "Beilstein Registry Number" xref: ChemIDplus:538-75-0 "CAS Registry Number" xref: CiteXplore:12176098 "PubMed citation" xref: Gmelin:51651 "Gmelin Registry Number" xref: NIST Chemistry WebBook:538-75-0 "CAS Registry Number" is_a: CHEBI:53091 ! carbodiimide [Term] id: CHEBI:53091 name: carbodiimide synonym: "[*]N=C=N[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:53092 name: 1,3-diisopropylcarbodiimide def: "A carbodiimide compound having an isopropyl substituent on both nitrogen atoms." [] synonym: "1,3-Diisopropylcarbodiimide" EXACT [ChemIDplus:] synonym: "C7H14N2" RELATED FORMULA [ChEBI:] synonym: "CC(C)N=C=NC(C)C" RELATED SMILES [ChEBI:] synonym: "DIC" RELATED [ChEBI:] synonym: "Diisopropylcarbodiimide" RELATED [ChemIDplus:] synonym: "diisopropylmethanediimine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDNKZNFMNDZQMI-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "N,N'-Diisopropylcarbodiimide" RELATED [ChemIDplus:] synonym: "N,N'-Methanetetraylbis(1-methylethylamine)" RELATED [ChemIDplus:] synonym: "N,N'-Methanetetraylbis-2-propanamine" RELATED [ChemIDplus:] synonym: "N,N-Diisopropylcarbodiimide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:878281 "Beilstein Registry Number" xref: ChemIDplus:693-13-0 "CAS Registry Number" xref: CiteXplore:12176098 "PubMed citation" xref: Gmelin:101400 "Gmelin Registry Number" xref: NIST Chemistry WebBook:693-13-0 "CAS Registry Number" is_a: CHEBI:53091 ! carbodiimide [Term] id: CHEBI:53093 name: 1,3-di(p-tolyl)carbodiimide def: "A carbodiimide compound having a 4-methylphenyl substituent on both nitrogen atoms." [] synonym: "bis(4-methylphenyl)methanediimine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14N2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)N=C=Nc1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "Di-p-tolylcarbodiimide" RELATED [ChemIDplus:] synonym: "DTC" RELATED [ChEBI:] synonym: "InChI=1/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BOSWPVRACYJBSJ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:1965360 "Beilstein Registry Number" xref: ChemIDplus:726-42-1 "CAS Registry Number" xref: CiteXplore:12176098 "PubMed citation" xref: Gmelin:103428 "Gmelin Registry Number" is_a: CHEBI:53091 ! carbodiimide [Term] id: CHEBI:53094 name: imidazoline def: "An imidazoline compound having the double bond at the 2-position." [] synonym: "2-Imidazoline" RELATED [ChemIDplus:] synonym: "4,5-Dihydro-1H-imidazole" RELATED [ChemIDplus:] synonym: "4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C1CN=CN1" RELATED SMILES [ChEBI:] synonym: "C3H6N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTNDZQHUAFNZQY-JLSKMEETCS" RELATED InChIKey [ChEBI:] xref: Beilstein:103920 "Beilstein Registry Number" xref: ChemIDplus:504-75-6 "CAS Registry Number" xref: Gmelin:2431371 "Gmelin Registry Number" is_a: CHEBI:53095 ! imidazolines [Term] id: CHEBI:53095 name: imidazolines def: "Diazoline compounds having the nitrogen atoms at the 1- and 3-positions and a double bond at an unspecified position." [] is_a: CHEBI:53123 ! diazoline [Term] id: CHEBI:53097 name: 8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide def: "A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system." [] synonym: "8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8N5O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2,16H,1H2,(H,18,19)(H3,11,13,14,15,17)/f/h15,18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGQUKWWNQLHTIK-VYYQXHRWCO" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: CiteXplore:3539912 "PubMed citation" is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:53098 name: AMP 5'-end residue def: "The 5'-end bound-monomer of a adenylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:16027 ! AMP [Term] id: CHEBI:53099 name: dAMP 5'-end residue def: "The 5'-end bound-monomer of a deoxyadenylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:17713 ! dAMP [Term] id: CHEBI:53100 name: GMP 5'-end residue def: "The 5'-end bound-monomer of a guanylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H12N5O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:17345 ! GMP [Term] id: CHEBI:53101 name: dGMP 5'-end residue def: "The 5'-end bound-monomer of a deoxyguanylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:16192 ! dGMP [Term] id: CHEBI:53102 name: dTMP 5'-end residue def: "The 5'-end bound-monomer of a thymidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:17013 ! dTMP [Term] id: CHEBI:53103 name: CMP 5'-end residue def: "The 5'-end bound-monomer of a cytidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H12N3O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:17361 ! CMP [Term] id: CHEBI:53104 name: dCMP 5'-end residue def: "The 5'-end bound-monomer of a deoxycytidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H12N3O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:15918 ! dCMP [Term] id: CHEBI:53105 name: UMP 5'-end residue def: "The 3'-end bound-monomer of a uridylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H11N2O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:16695 ! UMP [Term] id: CHEBI:53106 name: aflatoxin B1 8,9-dihydrodiol def: "An aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis." [] synonym: "(6aS,9aR)-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:] synonym: "C17H14O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13?,16?,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRZBEIPOZPNWID-MIOCFURKBR" RELATED InChIKey [ChEBI:] xref: Beilstein:8513204 "Beilstein Registry Number" xref: ChemIDplus:75084-29-6 "CAS Registry Number" xref: CiteXplore:11409944 "PubMed citation" is_a: CHEBI:22271 ! aflatoxin relationship: has_functional_parent CHEBI:2504 ! aflatoxin B1 [Term] id: CHEBI:53107 name: aflatoxin B1 dialdehyde def: "A 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position." [] synonym: "2-hydroxy-3-(7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl)succinaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(O)C(C([H])=O)c1c(O)cc(OC)c2c3COC(=O)c3c(=O)oc12" RELATED SMILES [ChEBI:] synonym: "C16H12O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MTRNKJQPSSVUEH-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: CiteXplore:11409944 "PubMed citation" is_a: CHEBI:38124 ! dialdehyde is_a: CHEBI:39432 ! furochromene [Term] id: CHEBI:53108 name: aflatoxin B1 triol def: "A furo[3,4-c]chromene-3,4(1H)-dione having a hydroxy substituent at the 7-position, a methoxy substituent at the 9-position and a 1,3,4-trihydroxybutan-2-yl group at the 6-position." [] synonym: "7-hydroxy-9-methoxy-6-(1,3,4-trihydroxybutan-2-yl)-3H-furo[3,4-c]chromene-3,4(1H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "aflatoxin B1 dialcohol" RELATED [ChEBI:] synonym: "C16H16O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)OCc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2,6,9,17-20H,3-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KJMGNWKFBVWTKO-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: CiteXplore:11409944 "PubMed citation" is_a: CHEBI:27136 ! triol is_a: CHEBI:39432 ! furochromene [Term] id: CHEBI:53109 name: Bandrowski's base def: "A quinone imine compound having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens." [] synonym: "BB" RELATED [ChEBI:] synonym: "C18H18N6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H18N6/c19-11-1-5-13(6-2-11)23-17-9-16(22)18(10-15(17)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2/b23-17+,24-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=KKJZEUXMWDXPAU-GJHDBBOXBG" RELATED InChIKey [ChEBI:] synonym: "N(1),N(1)'-(2,5-diaminocyclohexa-2,5-diene-1,4-diylidene)dibenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1ccc(cc1)\\N=C1/C=C(N)\\C(\\C=C/1N)=N\\c1ccc(N)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:11464709 "Beilstein Registry Number" xref: Beilstein:2395527 "Beilstein Registry Number" xref: Beilstein:3038033 "Beilstein Registry Number" xref: ChemIDplus:20048-27-5 "CAS Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:18844695 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" is_a: CHEBI:50193 ! quinone imine [Term] id: CHEBI:53110 name: 4,5-dianilinophthalimide alt_id: CHEBI:102753 def: "Phthalimide substituted at the 4- and 5-positions by anilino groups." [] synonym: "5,6-bis(phenylamino)-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H15N3O2" RELATED FORMULA [ChEBI:] synonym: "Cgp 52411" RELATED [ChemIDplus:] synonym: "InChI=1/C20H15N3O2/c24-19-15-11-17(21-13-7-3-1-4-8-13)18(12-16(15)20(25)23-19)22-14-9-5-2-6-10-14/h1-12,21-22H,(H,23,24,25)/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAALVYBICLMAMA-MPIMZMORCI" RELATED InChIKey [ChEBI:] synonym: "O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12" RELATED SMILES [ChEBI:] xref: ChemIDplus:157168-02-0 "CAS Registry Number" xref: CiteXplore:8134396 "PubMed citation" xref: SUBMITTER:8134396 "Beilstein Registry Number" is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:38817 ! phthalimide relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:53111 name: 3-acetyl-7-beta-D-glucopyranosyloxycoumarin def: "A beta-D-glucoside compound having 3-acetyl-7-hydroxycoumarin as the anomeric substituent." [] synonym: "3-acetyl-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18O9" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYVGMGQCZKBVDT-OWVAZHOYBR" RELATED InChIKey [ChEBI:] xref: Beilstein:1268871 "Beilstein Registry Number" xref: CiteXplore:10771133 "PubMed citation" xref: CiteXplore:9540973 "PubMed citation" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:27510 ! umbelliferone [Term] id: CHEBI:53112 name: AMP 3'-end residue def: "The 3'-end bound-monomer of a adenylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:16027 ! AMP [Term] id: CHEBI:53113 name: dAMP 3'-end residue def: "The 3'-end bound-monomer of a deoxyadenylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N5O5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:17713 ! dAMP [Term] id: CHEBI:53114 name: GMP 3'-end residue def: "The 3'-end bound-monomer of a guanylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N5O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:17345 ! GMP [Term] id: CHEBI:53115 name: 8-(3-chlorostyryl)caffeine alt_id: CHEBI:136540 def: "Caffeine substituted at its 8-position by an (E)-3-chlorostyryl group." [] synonym: "8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15ClN4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1c(\\C=C\\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "CSC" RELATED [ChEBI:] synonym: "InChI=1/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=WBWFIUAVMCNYPG-BQYQJAHWBU" RELATED InChIKey [ChEBI:] xref: Beilstein:8153842 "Beilstein Registry Number" xref: SUBMITTER:147700-11-6 "CAS Registry Number" is_a: CHEBI:27134 ! trimethylxanthine relationship: has_functional_parent CHEBI:27732 ! caffeine relationship: has_role CHEBI:38623 ! monoamine oxidase inhibitor relationship: has_role CHEBI:53121 ! adenosine A2A receptor antagonist [Term] id: CHEBI:53116 name: CMP 3'-end residue def: "The 3'-end bound-monomer of a cytidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H13N3O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:17361 ! CMP [Term] id: CHEBI:53117 name: dGMP 3'-end residue def: "The 3'-end bound-monomer of a deoxyguanylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:16192 ! dGMP [Term] id: CHEBI:53118 name: dTMP 3'-end residue def: "The 3'-end bound-monomer of a thymidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C10H14N2O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:17013 ! dTMP [Term] id: CHEBI:53119 name: dCMP 3'-end residue def: "The 3'-end bound-monomer of a deoxycytidylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H13N3O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: is_substituent_group_from CHEBI:15918 ! dCMP [Term] id: CHEBI:5312 name: gentamicin sulfate is_a: CHEBI:17833 ! gentamycin is_a: CHEBI:38012 ! aminoglycoside sulfate salt [Term] id: CHEBI:53120 name: UMP 3'-end residue def: "The 3'-end bound-monomer of a uridylyl-5'-monophosphoric acid that is part of a nucleic acid." [] synonym: "C9H12N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 ! canonical ribonucleotide residue relationship: is_substituent_group_from CHEBI:16695 ! UMP [Term] id: CHEBI:53121 name: adenosine A2A receptor antagonist def: "An antagonist at the A2A receptor." [] synonym: "adenosine A2A receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:53122 name: 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol def: "An inositol compound having alpha-mannosyl-alpha-glucosaminyl and phosphatidyl substituents on its hydroxy groups." [] synonym: "6-O-[alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]-1-O-phosphatidyl-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositols" RELATED [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:52572 ! acylglucosaminylphosphatidylinositol [Term] id: CHEBI:53123 name: diazoline def: "An five-membered organic heteromonocyclic compound containing two nitrogen atoms and a double bond." [] synonym: "diazolines" RELATED [ChEBI:] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:53124 name: 2-fluoroacetamide alt_id: CHEBI:361376 def: "Acetamide substituted at C-2 by a fluorine atom." [] synonym: "2-fluoroacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4FNO" RELATED FORMULA [ChEBI:] synonym: "Fluoracetamide" RELATED [NIST Chemistry WebBook:] synonym: "Fluoroacetamide" RELATED [ChemIDplus:] synonym: "Fluoroacetic acid amide" RELATED [ChemIDplus:] synonym: "InChI=1/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FVTWJXMFYOXOKK-LGEMBHMGCR" RELATED InChIKey [ChEBI:] synonym: "Monofluoroacetamide" RELATED [ChemIDplus:] synonym: "NC(=O)CF" RELATED SMILES [ChEBI:] xref: Beilstein:1739054 "Beilstein Registry Number" xref: ChemIDplus:640-19-7 "CAS Registry Number" xref: NIST Chemistry WebBook:640-19-7 "CAS Registry Number" is_a: CHEBI:48849 ! 2-fluoroacetamides [Term] id: CHEBI:53125 name: Se-methyl-D-selenocysteine def: "A D-alpha-amino acid compound having methylselanylmethyl as the side-chain." [] synonym: "(2S)-2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-BOGZQWFHDL" RELATED InChIKey [ChEBI:] xref: Beilstein:6890226 "Beilstein Registry Number" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:9068 ! Se-methylselenocysteine relationship: is_conjugate_acid_of CHEBI:53129 ! Se-methyl-D-selenocysteinate relationship: is_conjugate_base_of CHEBI:53131 ! Se-methyl-D-selenocysteinium relationship: is_enantiomer_of CHEBI:27812 ! Se-methyl-L-selenocysteine [Term] id: CHEBI:53126 name: Se-methyl-L-selenocysteinate def: "An L-alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "(2R)-2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-ZNUBSDHRDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:53128 ! Se-methylselenocysteinate relationship: is_conjugate_base_of CHEBI:27812 ! Se-methyl-L-selenocysteine relationship: is_enantiomer_of CHEBI:53129 ! Se-methyl-D-selenocysteinate [Term] id: CHEBI:53128 name: Se-methylselenocysteinate def: "An alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/fC4H8NO2Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-GTJFGVMQCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:9068 ! Se-methylselenocysteine [Term] id: CHEBI:53129 name: Se-methyl-D-selenocysteinate def: "A D-alpha-amino acid anion having methylselanylmethyl as the side-chain." [] synonym: "(2S)-2-amino-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1/fC4H8NO2Se/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-UEWMWGQPDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:53128 ! Se-methylselenocysteinate relationship: is_conjugate_base_of CHEBI:53125 ! Se-methyl-D-selenocysteine relationship: is_enantiomer_of CHEBI:53126 ! Se-methyl-L-selenocysteinate [Term] id: CHEBI:53130 name: Se-methyl-L-selenocysteinium def: "An L-alpha-amino acid cation having methylselanylmethyl as the side-chain." [] synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1/fC4H10NO2Se/h5-6H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-RXWOFSLJDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:53132 ! Se-methylselenocysteinium relationship: is_conjugate_acid_of CHEBI:27812 ! Se-methyl-L-selenocysteine relationship: is_enantiomer_of CHEBI:53131 ! Se-methyl-D-selenocysteinium [Term] id: CHEBI:53131 name: Se-methyl-D-selenocysteinium def: "A D-alpha-amino acid cation having methylselanylmethyl as the side-chain." [] synonym: "(1S)-1-carboxy-2-(methylselanyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1/fC4H10NO2Se/h5-6H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-MENHAILXDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:53132 ! Se-methylselenocysteinium relationship: is_conjugate_acid_of CHEBI:53125 ! Se-methyl-D-selenocysteine relationship: is_enantiomer_of CHEBI:53130 ! Se-methyl-L-selenocysteinium [Term] id: CHEBI:53132 name: Se-methylselenocysteinium def: "An alpha-amino acid cation having methylselanylmethyl as the side-chain." [] synonym: "1-carboxy-2-(methylselanyl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/fC4H10NO2Se/h5-6H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-MPFPNMGKCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:9068 ! Se-methylselenocysteine [Term] id: CHEBI:53133 name: Se-methylselenocysteine residue def: "An alpha-amino acid residue having methylselanylmethyl as the side-chain." [] synonym: "C4H7NOSe" RELATED FORMULA [ChEBI:] synonym: "Se-methylselenocysteinyl" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: is_substituent_group_from CHEBI:9068 ! Se-methylselenocysteine [Term] id: CHEBI:53134 name: Se-methyl-L-selenocysteine residue def: "An L-alpha-amino acid residue having methylselanylmethyl as the side-chain." [] synonym: "C4H7NOSe" RELATED FORMULA [ChEBI:] synonym: "Se-methyl-L-selenocysteinyl" RELATED [ChEBI:] is_a: CHEBI:33700 ! canonical amino-acid residue is_a: CHEBI:53133 ! Se-methylselenocysteine residue relationship: is_enantiomer_of CHEBI:53135 ! Se-methyl-D-selenocysteine residue relationship: is_substituent_group_from CHEBI:27812 ! Se-methyl-L-selenocysteine [Term] id: CHEBI:53135 name: Se-methyl-D-selenocysteine residue def: "A D-alpha-amino acid residue having methylselanylmethyl as the side-chain." [] synonym: "C4H7NOSe" RELATED FORMULA [ChEBI:] synonym: "Se-methyl-D-selenocysteinyl" RELATED [ChEBI:] is_a: CHEBI:33700 ! canonical amino-acid residue is_a: CHEBI:53133 ! Se-methylselenocysteine residue relationship: is_enantiomer_of CHEBI:53134 ! Se-methyl-L-selenocysteine residue relationship: is_substituent_group_from CHEBI:53125 ! Se-methyl-D-selenocysteine [Term] id: CHEBI:53136 name: Se-methylselenocysteinyl group synonym: "2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:] synonym: "Se-methylselenocysteinyl" RELATED [ChEBI:] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:9068 ! Se-methylselenocysteine [Term] id: CHEBI:53137 name: Se-methyl-L-selenocysteinyl group def: "An L-alpha-amino acyl group having methylselanylmethyl as the side-chain." [] synonym: "(2R)-2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:] synonym: "Se-methyl-L-selenocysteinyl" RELATED [ChEBI:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:53136 ! Se-methylselenocysteinyl group relationship: is_enantiomer_of CHEBI:53138 ! Se-methyl-D-selenocysteinyl group relationship: is_substituent_group_from CHEBI:27812 ! Se-methyl-L-selenocysteine [Term] id: CHEBI:53138 name: Se-methyl-D-selenocysteinyl group def: "A D-alpha-amino acyl group having methylselanylmethyl as the side-chain." [] synonym: "(2S)-2-amino-3-methylselanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NOSe" RELATED FORMULA [ChEBI:] synonym: "Se-methyl-D-selenocysteinyl" RELATED [ChEBI:] is_a: CHEBI:33716 ! N-terminal canonical amino-acid residue is_a: CHEBI:53136 ! Se-methylselenocysteinyl group relationship: is_enantiomer_of CHEBI:53137 ! Se-methyl-L-selenocysteinyl group relationship: is_substituent_group_from CHEBI:53125 ! Se-methyl-D-selenocysteine [Term] id: CHEBI:53139 name: Se-methylselenocysteino group def: "A C-terminal canonical amino-acid residue having methylselanylmethyl as the side-chain." [] synonym: "(1-carboxy-2-methylselanylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "Se-methylselenocysteino" RELATED [ChEBI:] is_a: CHEBI:33717 ! C-terminal canonical amino-acid residue relationship: is_substituent_group_from CHEBI:9068 ! Se-methylselenocysteine [Term] id: CHEBI:53140 name: Se-methyl-L-selenocysteino group def: "A C-terminal canonical L-amino-acid residue having methylselanylmethyl as the side-chain." [] synonym: "[(1R)-1-carboxy-2-methylselanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "Se-methyl-L-selenocysteino" RELATED [ChEBI:] is_a: CHEBI:53139 ! Se-methylselenocysteino group relationship: is_enantiomer_of CHEBI:53141 ! Se-methyl-D-selenocysteino group relationship: is_substituent_group_from CHEBI:27812 ! Se-methyl-L-selenocysteine [Term] id: CHEBI:53141 name: Se-methyl-D-selenocysteino group is_a: CHEBI:53139 ! Se-methylselenocysteino group relationship: is_enantiomer_of CHEBI:53140 ! Se-methyl-L-selenocysteino group relationship: is_substituent_group_from CHEBI:53125 ! Se-methyl-D-selenocysteine [Term] id: CHEBI:53142 name: P2Y2 receptor agonist def: "A compound that exhibits agonist activity at the P2Y2 receptor." [] synonym: "P2Y2 receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:53143 name: pyrimidine 5'-deoxyribonucleotide def: "A 5'-deoxyribonucleotide compound having a pyrimidine-derived nucleobase." [] synonym: "pyrimidine 5'-deoxyribonucleotides" RELATED [ChEBI:] is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:53144 ! 5'-deoxyribonucleotide [Term] id: CHEBI:53144 name: 5'-deoxyribonucleotide is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:53145 name: 5'-amino-5'-deoxyuridine-2-phosphate def: "A 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position." [] synonym: "5'-amino-5'-deoxyuridine 2'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14N3O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H14N3O8P/c10-3-4-6(14)7(20-21(16,17)18)8(19-4)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h11,16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJCSWNBDMPUOLO-ZYOVDHOIDP" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:5998809 "Beilstein Registry Number" is_a: CHEBI:53144 ! 5'-deoxyribonucleotide [Term] id: CHEBI:53146 name: (2Z,4E)-2-hydroxymuconic acid def: "A hexadienedioic acid compound having a 2-hydroxy substituent." [] synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1+,4-2-/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEBGTMCZIGUTK-MMZNRVMADE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6135543 "Beilstein Registry Number" is_a: CHEBI:24553 ! hexadienedioic acid is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: has_functional_parent CHEBI:38407 ! muconic acid relationship: is_conjugate_acid_of CHEBI:28080 ! (2Z,4E)-2-hydroxymuconate(2-) [Term] id: CHEBI:53147 name: cis-hexadec-9-enoyl-[acyl-carrier protein] is_obsolete: true [Term] id: CHEBI:53148 name: cis-octadec-11-enoyl-[acyl-carrier protein] is_obsolete: true [Term] id: CHEBI:53149 name: cis-tetradec-7-enoyl-[acyl-carrier protein] is_obsolete: true [Term] id: CHEBI:53150 name: octadecynoyl-[acyl-carrier protein] is_obsolete: true [Term] id: CHEBI:53151 name: octadec-9-ynoyl-CoA def: "An acyl-CoA compound having a octadec-9-ynoyl group attached to the sulfur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H66N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC#CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNLVYCRSYQYJOT-BVQVSYNUDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:28801 ! stearolic acid [Term] id: CHEBI:53152 name: palmitoleoyl-CoA def: "An acyl-CoA compound having a palmitoleoyl group attached to the sulfur atom." [] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-hexadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31-,32+,36-/m1/s1/f/h39-40,50-51,53,55H,38H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QBYOCCWNZAOZTL-NZPAYAJZDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:37554 ! fatty-acyl-CoA relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_functional_parent CHEBI:28716 ! palmitoleic acid [Term] id: CHEBI:53153 name: 10'-apo-beta-carotenal def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 10'-position." [] synonym: "10'-Apo-beta,psi-carotenal" RELATED [ChemIDplus:] synonym: "10'-apo-beta-caroten-10'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "C27H36O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=PJEHRCCPERVGEC-FLHUAPOTBY" RELATED InChIKey [ChEBI:] xref: Beilstein:2004771 "Beilstein Registry Number" xref: ChemIDplus:640-49-3 "CAS Registry Number" xref: CiteXplore:10917914 "PubMed citation" xref: CiteXplore:11278918 "PubMed citation" is_a: CHEBI:51688 ! enal is_a: CHEBI:53183 ! apo carotenoid [Term] id: CHEBI:53154 name: 8'-apo-beta-carotenal def: "An apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position." [] synonym: "8'-apo-beta-caroten-8'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "8'-Apo-beta-caroten-8'-al" RELATED [ChemIDplus:] synonym: "8'-Apo-beta-carotenal" EXACT [ChemIDplus:] synonym: "8'Apo-beta,psi-carotenal" RELATED [ChemIDplus:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "all-trans-beta-Apo-8'-carotenal" RELATED [ChemIDplus:] synonym: "Apocarotenal" RELATED [ChemIDplus:] synonym: "beta-Apo-8'-carotenal (C30)" RELATED [ChemIDplus:] synonym: "beta-apo-Carotenal" RELATED [ChemIDplus:] synonym: "beta-Apocarotenal" RELATED [ChemIDplus:] synonym: "C Orange 16" RELATED [ChemIDplus:] synonym: "C.I. Food Orange 6" RELATED [ChemIDplus:] synonym: "C30H40O" RELATED FORMULA [ChEBI:] synonym: "Food orange 6" RELATED [ChemIDplus:] synonym: "InChI=1/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+" RELATED InChI [ChEBI:] synonym: "InChIKey=DFMMVLFMMAQXHZ-DOKBYWHIBN" RELATED InChIKey [ChEBI:] xref: Beilstein:2064131 "Beilstein Registry Number" xref: ChemIDplus:1107-26-2 "CAS Registry Number" xref: CiteXplore:10917914 "PubMed citation" xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:36783 ! apo carotenoid triterpenoid is_a: CHEBI:51688 ! enal [Term] id: CHEBI:53155 name: 2,6-dimethylocta-2,4,6-trienedial def: "An apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions." [] synonym: "(2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "apo-8',15-apo-carotene-dial" RELATED [SUBMITTER:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=PPJGVKZRXCHMCC-LNFQZQFXBU" RELATED InChIKey [ChEBI:] xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:38124 ! dialdehyde is_a: CHEBI:49247 ! apo carotenoid monoterpenoid is_a: CHEBI:51688 ! enal [Term] id: CHEBI:53156 name: polychlorobiphenyl def: "A biphenyl compound containing between 2 and 10 chlorine atoms attached to the two benzene rings." [] synonym: "polychlorobiphenyls" RELATED [ChEBI:] is_a: CHEBI:35446 ! chlorobiphenyl [Term] id: CHEBI:53157 name: 4'-apo-beta-carotenal def: "An apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position." [] synonym: "4'-apo-beta-caroten-4'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "C35H46O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=FTQSFEZUHZHOAT-BRZOAGJPBT" RELATED InChIKey [ChEBI:] xref: Beilstein:2023269 "Beilstein Registry Number" xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:51688 ! enal is_a: CHEBI:53185 ! apo carotenoid C35 terpenoid [Term] id: CHEBI:53158 name: 4'-apo-beta-carotenol def: "An apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position." [] synonym: "C35H48O" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H48O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,36H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=IRGSMWBLPRDMQW-BRZOAGJPBX" RELATED InChIKey [ChEBI:] xref: Beilstein:2571564 "Beilstein Registry Number" is_a: CHEBI:53185 ! apo carotenoid C35 terpenoid [Term] id: CHEBI:53159 name: (3R)-3-hydroxy-8'-apo-beta-carotenal def: "An apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position." [] synonym: "(3R)-3-hydroxy-8'-apo-beta-caroten-8'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "C30H40O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVPAEFHIEZLSLZ-QCPGYTKSBK" RELATED InChIKey [ChEBI:] xref: Beilstein:2309631 "Beilstein Registry Number" xref: Beilstein:7888297 "Beilstein Registry Number" is_a: CHEBI:36783 ! apo carotenoid triterpenoid is_a: CHEBI:51688 ! enal [Term] id: CHEBI:53160 name: 12'-apo-beta-carotenal def: "An apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position." [] synonym: "12'-apo-beta-caroten-12'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "C25H34O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=BQTOMHXDSCUCFR-PHPDKTIJBD" RELATED InChIKey [ChEBI:] xref: Beilstein:1889023 "Beilstein Registry Number" xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:51688 ! enal is_a: CHEBI:53184 ! apo carotenoid C25 terpenoid [Term] id: CHEBI:53161 name: (3R)-3-hydroxy-12'-apo-beta-carotenal def: "An apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position." [] synonym: "(3R)-8'-apo-beta-caroten-12'-al-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "C25H34O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAUIQDPAEDELMC-HEZGKBSMBM" RELATED InChIKey [ChEBI:] xref: Beilstein:4787373 "Beilstein Registry Number" xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:51688 ! enal is_a: CHEBI:53184 ! apo carotenoid C25 terpenoid [Term] id: CHEBI:53162 name: 12'-apo-beta-carotenol def: "An apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position." [] synonym: "12'-apo-beta-caroten-12'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36O" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H36O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,26H,10,15,18-19H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=NQOXNPMIVIPDNQ-PHPDKTIJBM" RELATED InChIKey [ChEBI:] xref: Beilstein:1997467 "Beilstein Registry Number" is_a: CHEBI:53184 ! apo carotenoid C25 terpenoid [Term] id: CHEBI:53163 name: (3R)-3-hydroxy-12'-apo-beta-carotenol def: "The (R-enantiomer of an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having hydroxy substituents at the 3- and 12'-positions." [] synonym: "(3R)-12'-apo-beta-caroten-3,12'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVQDCCGQSOTQBN-HEZGKBSMBD" RELATED InChIKey [ChEBI:] xref: Beilstein:6525829 "Beilstein Registry Number" is_a: CHEBI:53184 ! apo carotenoid C25 terpenoid [Term] id: CHEBI:53164 name: 2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial def: "An apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions." [] synonym: "(2E,4E,6E,8E,10E)-2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "C15H18O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H18O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h4-12H,1-3H3/b7-5+,8-4+,13-6+,14-10+,15-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=MUAQRXARBNSQNL-AYMWACOXBO" RELATED InChIKey [ChEBI:] xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid is_a: CHEBI:38124 ! dialdehyde is_a: CHEBI:51688 ! enal [Term] id: CHEBI:53165 name: N-hydroxysuccinimide ester def: "An ester of N-hydroxysuccinimide." [] synonym: "1-alkanoyloxy-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[*]C(=O)ON1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "C5H4NO4R" RELATED FORMULA [ChEBI:] synonym: "N-hydroxysuccinate" RELATED [ChEBI:] synonym: "N-hydroxysuccinate ester" RELATED [ChEBI:] synonym: "N-hydroxysuccinate esters" RELATED [ChEBI:] synonym: "N-hydroxysuccinates" RELATED [ChEBI:] synonym: "N-hydroxysuccinimide esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:53166 name: crocetin dialdehyde def: "An apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions." [] synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "C20H24O2" RELATED FORMULA [ChEBI:] synonym: "Crocetin dialdehyde" EXACT [LIPID MAPS:] synonym: "Crocetindial" RELATED [LIPID MAPS:] synonym: "InChI=1/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+" RELATED InChI [ChEBI:] synonym: "InChIKey=YHCIKUXPWFLCFN-QHUUTLAPBT" RELATED InChIKey [ChEBI:] xref: Beilstein:1713035 "Beilstein Registry Number" xref: CiteXplore:12509521 "PubMed citation" xref: LIPID MAPS:LMPR01070222 "LIPID MAPS instance" is_a: CHEBI:38124 ! dialdehyde is_a: CHEBI:51688 ! enal is_a: CHEBI:53186 ! apo carotenoid diterpenoid [Term] id: CHEBI:53167 name: hydroxy-beta-cyclocitral def: "A monoterpenoid formally derived from beta-cyclocitral by hydroxylation." [] synonym: "(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=O)C(C)(C)C[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWPMTVXRLXPNDP-MRVPVSSYBT" RELATED InChIKey [ChEBI:] xref: Beilstein:3539363 "Beilstein Registry Number" xref: CiteXplore:12509521 "PubMed citation" is_a: CHEBI:25409 ! monoterpenoid relationship: has_functional_parent CHEBI:53177 ! beta-cyclocitral [Term] id: CHEBI:53168 name: picrocrocin def: "A beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron." [] synonym: "(1R)-4-formyl-3,5,5-trimethylcyclohex-3-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4-(beta-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde" RELATED [ChemIDplus:] synonym: "C16H26O7" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMHJCSAICLADIN-WYWSWGBSBU" RELATED InChIKey [ChEBI:] xref: Beilstein:37745 "Beilstein Registry Number" xref: ChemIDplus:138-55-6 "CAS Registry Number" xref: CiteXplore:12509521 "PubMed citation" xref: KEGG COMPOUND:C17055 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:53177 ! beta-cyclocitral [Term] id: CHEBI:53169 name: safranal def: "A monoterpenoid formally derived from beta-cyclocitral by dehydrogenation." [] synonym: "(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal" RELATED [ChemIDplus:] synonym: "1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene" RELATED [ChemIDplus:] synonym: "2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde" RELATED [ChemIDplus:] synonym: "2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,6-Trimethylcyclohexa-1,3-dienyl methanal" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=O)C(C)(C)CC=C1" RELATED SMILES [ChEBI:] synonym: "Dehydro-beta-cyclocitral" RELATED [ChemIDplus:] synonym: "InChI=1/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGAWOGXMMPSZPB-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:116-26-7 "CAS Registry Number" xref: SUBMITTER:116-26-7 "CAS Registry Number" xref: SUBMITTER:C17062 "KEGG COMPOUND" is_a: CHEBI:25409 ! monoterpenoid relationship: has_functional_parent CHEBI:53177 ! beta-cyclocitral [Term] id: CHEBI:53170 name: HNK-1 carbohydrate def: "HNK-1 (human natural killer-1) carbohydrate (a glycoheptaosylceramide), is characteristically expressed on a series of cell adhesion molecules in the nervous system. The HNK-1 carbohydrate has a unique structural feature, i.e. a sulfated glucuronic acid is attached to the non-reducing terminal of an N-acetyllactosamine residue (HSO3-3GlcNAc-beta-(1->3)-Gal-beta-(1->4)-GlcNAc-)." [] synonym: "C67H115N4O41SR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:] xref: SUBMITTER:G00390 "KEGG GLYCAN" is_a: CHEBI:36640 ! glycoheptaosylceramide [Term] id: CHEBI:53171 name: 4,9-dimethyldodeca-2,4,6,8,10-pentaenedial def: "A 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions." [] synonym: "(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedial" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:] synonym: "C14H16O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H16O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-12H,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=QXJSYJRWEUENRT-PSAUJTBTBK" RELATED InChIKey [ChEBI:] xref: Beilstein:1707063 "Beilstein Registry Number" xref: CiteXplore:12509521 "PubMed citation" is_a: CHEBI:38124 ! dialdehyde is_a: CHEBI:51688 ! enal is_a: CHEBI:53183 ! apo carotenoid [Term] id: CHEBI:53172 name: rosafluine def: "A 1,12-diol compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions." [] synonym: "(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,9-dimethyldodeca-2,4,6,8,10-pentaen-diol" RELATED [SUBMITTER:] synonym: "C14H20O2" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\CO)=C/C=C/C=C(C)/C=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=VDPMPASLASNGIB-PSAUJTBTBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2092604 "Beilstein Registry Number" is_a: CHEBI:23824 ! diol is_a: CHEBI:53183 ! apo carotenoid [Term] id: CHEBI:53173 name: (3R)-hydroxy-beta-ionone def: "A beta-ionone compound having an (R)-hydroxy group at the 3-position." [] synonym: "(3E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFRZSVYKDDZRQY-MVIFTORABP" RELATED InChIKey [ChEBI:] xref: Beilstein:6504630 "Beilstein Registry Number" xref: CiteXplore:12509521 "PubMed citation" is_a: CHEBI:32325 ! beta-ionone [Term] id: CHEBI:53174 name: N-bromosuccinimide def: "A five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom." [] synonym: "1-Bromo-2,5-pyrrolidine-dione" RELATED [NIST Chemistry WebBook:] synonym: "1-bromopyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "BrN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "C4H4BrNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PCLIMKBDDGJMGD-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N-Bromosuccimide" RELATED [ChemIDplus:] synonym: "N-Bromosuccinimide" EXACT [ChemIDplus:] synonym: "NBS" RELATED [ChemIDplus:] synonym: "Succinbromide" RELATED [ChemIDplus:] synonym: "Succinbromimide" RELATED [ChemIDplus:] synonym: "Succinibromimide" RELATED [ChemIDplus:] xref: Beilstein:113916 "Beilstein Registry Number" xref: ChemIDplus:128-08-5 "CAS Registry Number" xref: CiteXplore:15589368 "PubMed citation" xref: Gmelin:26634 "Gmelin Registry Number" xref: NIST Chemistry WebBook:128-08-5 "CAS Registry Number" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:9307 ! succinimide [Term] id: CHEBI:53175 name: 13-apo-beta-carotenone def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position." [] synonym: "13-apo-beta-caroten-12-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Apo-13-carotenone" RELATED [ChemIDplus:] synonym: "C18H26O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+" RELATED InChI [ChEBI:] synonym: "InChIKey=UBTNVRPIHJRBCI-LUXGDSJYBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:2052829 "Beilstein Registry Number" xref: ChemIDplus:85354-07-0 "CAS Registry Number" xref: CiteXplore:15342640 "PubMed citation" is_a: CHEBI:51689 ! enone is_a: CHEBI:53183 ! apo carotenoid [Term] id: CHEBI:53176 name: 4-methylocta-2,4,6-trienedial def: "A 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position." [] synonym: "(2E,4E,6E)-4-methylocta-2,4,6-trienedial" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C\\C=C(C)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O2/c1-9(6-4-8-11)5-2-3-7-10/h2-8H,1H3/b3-2+,6-4+,9-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=HLZZDTVXNYNFKH-BNFXUGDEBD" RELATED InChIKey [ChEBI:] xref: CiteXplore:15342640 "PubMed citation" is_a: CHEBI:38124 ! dialdehyde is_a: CHEBI:51688 ! enal is_a: CHEBI:53183 ! apo carotenoid [Term] id: CHEBI:53177 name: beta-cyclocitral def: "A monoterpenoid formally derived from citral by cyclisation." [] synonym: "2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde" RELATED [ChemIDplus:] synonym: "2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MOQGCGNUWBPGTQ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: Beilstein:2042086 "Beilstein Registry Number" xref: ChemIDplus:432-25-7 "CAS Registry Number" is_a: CHEBI:25409 ! monoterpenoid [Term] id: CHEBI:53178 name: heteropolymer molecule def: "A macromolecule derived from two or more species of (real, implicit or hypothetical) monomer." [] synonym: "heteropolymer" RELATED [ChEBI:] synonym: "heteropolymers" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53180 name: C25 terpenoid def: "A terpenoid having a C25 skeleton." [] synonym: "C25 terpenoids" RELATED [ChEBI:] is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:53181 name: pristane def: "An acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group." [] synonym: "2,6,10,14-tetramethylpentadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Bute hydrocarbon" RELATED [ChemIDplus:] synonym: "C19H40" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XOJVVFBFDXDTEG-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Norphytan" RELATED [NIST Chemistry WebBook:] synonym: "Norphytane" RELATED [ChemIDplus:] synonym: "Pristan" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1720538 "Beilstein Registry Number" xref: ChemIDplus:1921-70-6 "CAS Registry Number" xref: CiteXplore:9574571 "PubMed citation" xref: NIST Chemistry WebBook:1921-70-6 "CAS Registry Number" is_a: CHEBI:53182 ! norterpene [Term] id: CHEBI:53182 name: norterpene def: "Any hydrocarbon formed by loss of a methyl group from a terpene." [] synonym: "nor-terpene" RELATED [ChEBI:] synonym: "nor-terpenes" RELATED [ChEBI:] synonym: "norterpenes" RELATED [ChEBI:] is_a: CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:53183 name: apo carotenoid def: "A compound arising from loss of part of the carotene skeleton (excluding retinoids)" [] synonym: "apo carotenoids" RELATED [ChEBI:] is_a: CHEBI:24913 ! isoprenoid [Term] id: CHEBI:53184 name: apo carotenoid C25 terpenoid def: "A C25 terpenoid compound arising from loss of part of the carotene skeleton." [] synonym: "apo carotenoid C25 terpenoids" RELATED [ChEBI:] is_a: CHEBI:53180 ! C25 terpenoid [Term] id: CHEBI:53185 name: apo carotenoid C35 terpenoid def: "A C35 terpenoid compound arising from loss of part of the carotene skeleton." [] synonym: "apo carotenoid C35 terpenoids" RELATED [ChEBI:] is_a: CHEBI:51961 ! C35 terpenoid [Term] id: CHEBI:53186 name: apo carotenoid diterpenoid def: "A diterpenoid compound arising from loss of part of the carotene skeleton." [] synonym: "apo carotenoid diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid relationship: has_functional_parent CHEBI:23044 ! carotenoid [Term] id: CHEBI:53187 name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SePh) def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylselenyl group." [] synonym: "(benzeneselenolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52NSeU" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N.2C10H15.C6H6Se.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1/fC12H17N.2C10H15.C6H5Se.U/h;;;7h;/q;;;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=MGQZZLHXZFBICP-KODLVVOLCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:37587 ! uranium coordination entity is_a: CHEBI:52466 ! organoselenate [Term] id: CHEBI:53188 name: verapamil hydrochloride alt_id: CHEBI:9949 def: "The hydrochloride of verapamil." [] synonym: "4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "C27H38N2O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C27H39ClN2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H/fC27H38N2O4.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOQPXTMNIUCOSY-ASEDLTBNCT" RELATED InChIKey [ChEBI:] xref: Beilstein:3647093 "Beilstein Registry Number" xref: ChemIDplus:152-11-4 "CAS Registry Number" xref: DrugBank:DB00661 "DrugBank" xref: KEGG DRUG:152-11-4 "CAS Registry Number" xref: KEGG DRUG:D00619 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:9948 ! verapamil [Term] id: CHEBI:53189 name: (Z)-tetradec-7-enoyl group def: "A C14 fatty-acyl group having a (Z)-double bond at the 7-position." [] synonym: "(7Z)-tetradec-7-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-tetradec-7-enoyl" RELATED [ChEBI:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-tetradec-7-enoyl" RELATED [ChEBI:] synonym: "cis-tetradec-7-enoyl group" RELATED [ChEBI:] is_a: CHEBI:24027 ! fatty-acyl group relationship: is_substituent_group_from CHEBI:53206 ! (Z)-tetradec-7-enoic acid [Term] id: CHEBI:53190 name: octadec-9-ynoyl group def: "A C18 fatty-acyl group having a triple bond at the 7-position." [] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "octadec-9-ynoyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24027 ! fatty-acyl group is_a: CHEBI:28801 ! stearolic acid [Term] id: CHEBI:53191 name: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SPh) def: "A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylthio group." [] synonym: "(benzenethiolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H52NSU" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cccc(C(C)C)c1N=[U]123456789(Sc%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N.2C10H15.C6H6S.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1/fC12H17N.2C10H15.C6H5S.U/h;;;7h;/q;;;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=UEOYTEXAPNFGHU-KMSDABAACT" RELATED InChIKey [ChEBI:] is_a: CHEBI:37587 ! uranium coordination entity is_a: CHEBI:52470 ! organothiolate [Term] id: CHEBI:53192 name: N-sulfonylimidate def: "A compound of the general formula RSO2-N=C(OR1)R2 where R, R1 and R2 can be H or organyl." [] synonym: "[*]S(=O)(=O)\\N=C(\\[*])O[*]" RELATED SMILES [ChEBI:] synonym: "N-sulfonylimidates" RELATED [ChEBI:] is_a: CHEBI:52479 ! imidate [Term] id: CHEBI:53193 name: phenyl N-(methylsulfonyl)imidoformate def: "An N-sulfonylimidate compound having S-methyl and O-phenyl substituents." [] synonym: "[H]\\C(Oc1ccccc1)=N/S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C8H9NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9NO3S/c1-13(10,11)9-7-12-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=BNTUIBWFGLKYBD-VQHVLOKHBV" RELATED InChIKey [ChEBI:] is_a: CHEBI:53192 ! N-sulfonylimidate [Term] id: CHEBI:53194 name: polyanilines def: "Polymers prepared from aniline or a substituted aniline." [] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53195 name: leucoemeraldine def: "A polymer composed of aniline units connected by amine bonds." [] synonym: "(C6H6N)n" RELATED FORMULA [ChEBI:] xref: Beilstein:10422130 "Beilstein Registry Number" xref: Beilstein:10422131 "Beilstein Registry Number" xref: Beilstein:10422132 "Beilstein Registry Number" xref: Beilstein:11018435 "Beilstein Registry Number" xref: Beilstein:9039743 "Beilstein Registry Number" xref: Beilstein:9993665 "Beilstein Registry Number" is_a: CHEBI:53194 ! polyanilines [Term] id: CHEBI:53196 name: pernigraniline def: "A polymer composed of aniline units connected by imine bonds." [] xref: Beilstein:10422127 "Beilstein Registry Number" xref: Beilstein:10422128 "Beilstein Registry Number" xref: Beilstein:10422129 "Beilstein Registry Number" xref: Beilstein:10422133 "Beilstein Registry Number" xref: Beilstein:10422135 "Beilstein Registry Number" xref: Beilstein:10653610 "Beilstein Registry Number" xref: Beilstein:8226899 "Beilstein Registry Number" xref: Beilstein:9318608 "Beilstein Registry Number" is_a: CHEBI:53194 ! polyanilines [Term] id: CHEBI:53197 name: emeraldine def: "A polymer composed of aniline units linked by alternating imine and amine bonds." [] synonym: "EB" RELATED [ChEBI:] synonym: "emeraldine base" RELATED [ChEBI:] synonym: "emeraldine-base" RELATED [ChEBI:] xref: Beilstein:11050095 "Beilstein Registry Number" xref: Beilstein:7348573 "Beilstein Registry Number" xref: Beilstein:8229914 "Beilstein Registry Number" xref: Beilstein:9385261 "Beilstein Registry Number" xref: Beilstein:9796827 "Beilstein Registry Number" is_a: CHEBI:53194 ! polyanilines [Term] id: CHEBI:53198 name: poly(aniline) def: "A polymer composed of repeating imino-1,4-phenylene units." [] synonym: "PANI" RELATED [ChEBI:] synonym: "poly(aniline)" EXACT [NIST Chemistry WebBook:] synonym: "polyaniline" RELATED [ChEBI:] xref: Beilstein:8473534 "Beilstein Registry Number" xref: Beilstein:8477004 "Beilstein Registry Number" xref: NIST Chemistry WebBook:25233-30-1 "CAS Registry Number" is_a: CHEBI:53194 ! polyanilines [Term] id: CHEBI:53199 name: poly(amido amine) def: "A polymer composed of amino (-NH2) and amido (-C(=O)NH-) units." [] synonym: "PAMAM" RELATED [ChEBI:] synonym: "poly(amido-amine)" RELATED [ChEBI:] synonym: "poly(amidoamine)" RELATED [ChEBI:] synonym: "polyamidoamine" RELATED [ChEBI:] is_a: CHEBI:53178 ! heteropolymer molecule [Term] id: CHEBI:53200 name: poly(caprolactone) def: "A polymer prepared from epsilon-caprolactone." [] synonym: "(C6H10O2)n" RELATED FORMULA [ChEBI:] synonym: "PCL" RELATED [ChEBI:] synonym: "poly(capro-lactone)" RELATED [ChEBI:] synonym: "poly(epsilon-caprolactone)" RELATED [ChEBI:] synonym: "poly[(1-oxohexane-1,6-diyl)oxy]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26178 ! polyester is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53201 name: polycarbonate def: "A polymer with functional groups linked by carbonate (-O-(C=O)-O-) groups." [] synonym: "PC" RELATED [ChEBI:] synonym: "poly(carbonate)" RELATED [NIST Chemistry WebBook:] xref: Beilstein:8192504 "Beilstein Registry Number" xref: ChemIDplus:25766-59-0 "CAS Registry Number" xref: NIST Chemistry WebBook:25037-45-0 "CAS Registry Number" is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53202 name: bisphenol A polycarbonate def: "A polymer composed of bisphenol A units connected by carbonate (-O-(C=O)-O-) groups." [] synonym: "(C16H14O3)n" RELATED FORMULA [ChEBI:] synonym: "Bisphenol A polycarbonate" EXACT [ChemIDplus:] synonym: "Poly(oxycarbonyloxy-p-phenyleneisopropylidene-p-phenylene), pyrolyzate" RELATED [ChemIDplus:] xref: Beilstein:8611127 "Beilstein Registry Number" is_a: CHEBI:53201 ! polycarbonate [Term] id: CHEBI:53203 name: N-chlorosuccinimide def: "A five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom." [] synonym: "1-Chloro-2,5-pyrrolidine-dione" RELATED [NIST Chemistry WebBook:] synonym: "1-Chloro-2,5-pyrrolidinedione" RELATED [ChemIDplus:] synonym: "1-chloropyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4ClNO2" RELATED FORMULA [ChEBI:] synonym: "Chlorosuccinimide" RELATED [ChemIDplus:] synonym: "ClN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JRNVZBWKYDBUCA-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "N-Chlorosuccinimide" EXACT [ChemIDplus:] synonym: "NCS" RELATED [ChemIDplus:] synonym: "Succinchlorimide" RELATED [ChemIDplus:] synonym: "Succinic N-chloroimide" RELATED [ChemIDplus:] synonym: "Succinochlorimide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:113915 "Beilstein Registry Number" xref: ChemIDplus:128-09-6 "CAS Registry Number" xref: Gmelin:122816 "Gmelin Registry Number" xref: NIST Chemistry WebBook:128-09-6 "CAS Registry Number" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:9307 ! succinimide [Term] id: CHEBI:53204 name: N-iodosuccinimide def: "A five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom." [] synonym: "1-iodopyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Iodopyrrolidine-2,5-dione" RELATED [ChemIDplus:] synonym: "C4H4INO2" RELATED FORMULA [ChEBI:] synonym: "IN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQZMLBORDGWNPD-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N-Iodosuccinimide" EXACT [ChemIDplus:] synonym: "NIS" RELATED [ChEBI:] synonym: "Succiniodimide" RELATED [ChemIDplus:] xref: Beilstein:113917 "Beilstein Registry Number" xref: ChemIDplus:516-12-1 "CAS Registry Number" xref: Gmelin:122896 "Gmelin Registry Number" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:38275 ! pyrrolidinone relationship: has_functional_parent CHEBI:9307 ! succinimide [Term] id: CHEBI:53205 name: poly(methyl methacrylate) def: "A polymer composed of repeating methyl methacrylate units." [] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] synonym: "2-Methyl-2-propenoic acid methyl ester homopolymer" RELATED [ChemIDplus:] synonym: "Methacrylic acid methyl ester polymers" RELATED [ChemIDplus:] synonym: "Methyl methacrylate copolymer" RELATED [NIST Chemistry WebBook:] synonym: "Methyl methacrylate homopolymer" RELATED [ChemIDplus:] synonym: "Methyl methacrylate polymer" RELATED [NIST Chemistry WebBook:] synonym: "Methyl methacrylate resin" RELATED [NIST Chemistry WebBook:] synonym: "Plexiglas" RELATED [ChemIDplus:] synonym: "PMMA" RELATED [ChemIDplus:] synonym: "poly(methyl 2-methylpropenoate)" RELATED [ChEBI:] synonym: "Poly(methyl methacrylate)" EXACT [ChemIDplus:] synonym: "poly(methyl-methacrylate)" RELATED [ChEBI:] synonym: "poly(methylmethacrylate)" RELATED [ChEBI:] synonym: "poly[1-(methoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polymethyl methacrylate" RELATED [ChemIDplus:] synonym: "polymethyl-methacrylate" RELATED [ChEBI:] synonym: "polymethylmethacrylate" RELATED [ChEBI:] xref: Beilstein:8187117 "Beilstein Registry Number" xref: Beilstein:8474666 "Beilstein Registry Number" xref: Beilstein:8539611 "Beilstein Registry Number" xref: Beilstein:8611133 "Beilstein Registry Number" xref: Beilstein:8757100 "Beilstein Registry Number" xref: ChemIDplus:9011-14-7 "CAS Registry Number" xref: NIST Chemistry WebBook:9011-14-7 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53206 name: (Z)-tetradec-7-enoic acid def: "A C14 fatty acid having a (Z)-double bond at the 7-position." [] synonym: "(7Z)-tetradec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7Z-tetradecenoic acid" RELATED [LIPID MAPS:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVXDGKJSUPWREP-KLZGPLNADX" RELATED InChIKey [ChEBI:] xref: Beilstein:1707608 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030249 "LIPID MAPS instance" is_a: CHEBI:36004 ! tetradecenoic acid [Term] id: CHEBI:53207 name: all-trans-1,6-seco-1,2-didehydroretinal def: "A seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created." [] synonym: "(2E,4E,6E,8E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,8,10,14-hexaenal" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-seco-1,2-didehydroretinal" RELATED [ChEBI:] synonym: "15-apo-8-caroten-15-al" RELATED [ChEBI:] synonym: "15-apo-all-trans-lycopin-15-al" RELATED [ChEBI:] synonym: "all-trans-1,6-seco-1,2-didehydroretinal" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "gamma-retinal" RELATED [ChEBI:] synonym: "InChI=1/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=LQAJUQDHCUNJJY-OVWFGJEDBT" RELATED InChIKey [ChEBI:] xref: Beilstein:1959905 "Beilstein Registry Number" xref: CiteXplore:15686550 "PubMed citation" is_a: CHEBI:26534 ! retinals [Term] id: CHEBI:53208 name: S-2-(dimethylamino)ethyl thiosulfate synonym: "CN(C)CCSS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11NO3S2/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRJZGRCYRQRMEO-BRMMOCHJCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:29289 ! S-alkyl thiosulfate is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:53209 name: tetrapropylammonium perruthenate def: "A quaternary ammonium salt having tetrapropylammonium as the cation and perruthenate as the anion." [] synonym: "[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "C12H28NO4Ru" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H28N.4O.Ru/c1-5-9-13(10-6-2,11-7-3)12-8-4;;;;;/h5-12H2,1-4H3;;;;;/q+1;;;;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=NQSIKKSFBQCBSI-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "N,N,N-tripropylpropan-1-aminium oxido(trioxo)ruthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrapropylammonium perruthenate" EXACT [ChemIDplus:] synonym: "TPAP" RELATED [SUBMITTER:] synonym: "TPAPR" RELATED [SUBMITTER:] xref: ChemIDplus:114615-82-6 "CAS Registry Number" xref: Gmelin:213564 "Gmelin Registry Number" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:35733 ! ruthenium coordination entity [Term] id: CHEBI:53210 name: O-propanoyl-L-carnitine def: "An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position." [] synonym: "(3R)-3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus:] synonym: "C10H19NO4" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-MRVPVSSYBM" RELATED InChIKey [ChEBI:] synonym: "O-propanoyl-carnitine" RELATED [LIPID MAPS:] synonym: "O-Propanoylcarnitine" RELATED [ChemIDplus:] xref: Beilstein:4137831 "Beilstein Registry Number" xref: ChemIDplus:20064-19-1 "CAS Registry Number" xref: LIPID MAPS:LMFA07070005 "LIPID MAPS instance" is_a: CHEBI:17387 ! O-acylcarnitine relationship: has_functional_parent CHEBI:16347 ! (R)-carnitine relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:53211 name: O-propanoyl-D-carnitine def: "An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (S)-configuration at the 3-position" [] synonym: "(3S)-3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19NO4" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFAHZIUFPNSHSL-QMMMGPOBBK" RELATED InChIKey [ChEBI:] xref: Beilstein:4137830 "Beilstein Registry Number" is_a: CHEBI:17387 ! O-acylcarnitine relationship: has_functional_parent CHEBI:11060 ! (S)-carnitine [Term] id: CHEBI:53212 name: isocyanates def: "Derivatives of isocyanic acid; compounds containing the isocyanate functional group -N=C=O (as opposed to the cyanate group, -O-C#N)." [] synonym: "iso-cyanates" RELATED [ChEBI:] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_functional_parent CHEBI:29202 ! isocyanic acid [Term] id: CHEBI:53213 name: diisocyanate def: "A compound containing two isocyanate functional groups. Manufactured for reaction with polyols in the production of polyurethanes." [] synonym: "diisocyanates" RELATED [ChEBI:] xref: CiteXplore:17042142 "PubMed citation" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:53214 name: isophorone diisocyanate def: "An organic compound containing two isocyanate groups linked by an isophorone substituent." [] synonym: "3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate" RELATED [ChemIDplus:] synonym: "5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NIMLQBUJDJZYEJ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "IPDI" RELATED [ChemIDplus:] synonym: "Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester" RELATED [ChemIDplus:] synonym: "Isophorone diamine diisocyanate" RELATED [ChemIDplus:] synonym: "Isophorone diisocyanate" EXACT [ChemIDplus:] xref: ChemIDplus:4098-71-9 "CAS Registry Number" xref: CiteXplore:1447476 "PubMed citation" is_a: CHEBI:53213 ! diisocyanate [Term] id: CHEBI:53215 name: semi-beta-carotenone def: "A carotenone compound arising from oxidative cleavage of the 5',6'-double bond." [] synonym: "(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCCC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] synonym: "InChIKey=PDBIWYOLPQXSTF-JLTXGRSLBE" RELATED InChIKey [ChEBI:] xref: Beilstein:3185633 "Beilstein Registry Number" xref: CiteXplore:10917914 "PubMed citation" is_a: CHEBI:35310 ! carotenone is_a: CHEBI:46640 ! diketone is_a: CHEBI:51689 ! enone [Term] id: CHEBI:53216 name: dicyclohexylmethane-4,4'-diisocyanate def: "A diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions." [] synonym: "1,1'-methylenebis(4-isocyanatocyclohexane)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Diisocyanatodicyclohexylmethane" RELATED [ChemIDplus:] synonym: "4,4'-Methylenedi(cyclohexyl isocyanate)" RELATED [NIST Chemistry WebBook:] synonym: "Bis(4-isocyanatocyclohexyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "C15H22N2O2" RELATED FORMULA [ChEBI:] synonym: "dicyclohexylmethane 4,4'-diisocyanate" RELATED [ChEBI:] synonym: "Dicyclohexylmethane-4,4'-di-isocyanate" RELATED [NIST Chemistry WebBook:] synonym: "HMDI" RELATED [ChEBI:] synonym: "Hydrogenated MDI" RELATED [ChemIDplus:] synonym: "Hylene W" RELATED [ChemIDplus:] synonym: "InChI=1/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KORSJDCBLAPZEQ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Methylene bis(4-cyclohexylisocyanate)" RELATED [ChemIDplus:] synonym: "Methylene bis-(4-cyclohexylisocyanate)" RELATED [ChemIDplus:] synonym: "O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O" RELATED SMILES [ChEBI:] xref: Beilstein:2217800 "Beilstein Registry Number" xref: ChemIDplus:5124-30-1 "CAS Registry Number" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:6821040 "PubMed citation" xref: CiteXplore:8960156 "PubMed citation" xref: NIST Chemistry WebBook:5124-30-1 "CAS Registry Number" is_a: CHEBI:53213 ! diisocyanate [Term] id: CHEBI:53217 name: citranaxanthin def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions." [] synonym: "(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-5,9,14,18-Tetramethyl-20-(2,6,6-trimethylcyclohexenyl)-3,5,7,9,11,13,15,17,19-icosanonaen-2-one" RELATED [ChemIDplus:] synonym: "C33H44O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=PRDJTOVRIHGKNU-ZWERVMMHBP" RELATED InChIKey [ChEBI:] xref: Beilstein:2019740 "Beilstein Registry Number" xref: ChemIDplus:3604-90-8 "CAS Registry Number" xref: CiteXplore:10917914 "PubMed citation" is_a: CHEBI:51689 ! enone is_a: CHEBI:53183 ! apo carotenoid [Term] id: CHEBI:53218 name: diphenylmethane-4,4'-diisocyanate def: "A diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions." [] synonym: "1,1'-methylenebis(4-isocyanatobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Methylenebis(4-isocyanatobenzene)" RELATED [ChemIDplus:] synonym: "4,4'-Diisocyanatodiphenylmethane" RELATED [ChemIDplus:] synonym: "4,4'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "4,4'-Methylenedi(phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "4,4'-Methylenedi-p-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenediphenyl diisocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenediphenyl isocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenediphenylene diisocyanate" RELATED [ChemIDplus:] synonym: "4,4'-Methylenediphenylene isocyanate" RELATED [ChemIDplus:] synonym: "4-4'-Diisocyanate de diphenylmethane" RELATED [ChemIDplus:] synonym: "Bis(1,4-isocyanatophenyl)methane" RELATED [ChemIDplus:] synonym: "Bis(4-isocyanatophenyl)methane" RELATED [ChemIDplus:] synonym: "Bis(p-isocyanatophenyl)methane" RELATED [ChemIDplus:] synonym: "Bis(para-isocyanatophenyl)methane" RELATED [ChemIDplus:] synonym: "C15H10N2O2" RELATED FORMULA [ChEBI:] synonym: "Diphenyl methane diisocyanate" RELATED [ChemIDplus:] synonym: "Diphenylmethan-4,4'-diisocyanat" RELATED [ChemIDplus:] synonym: "Diphenylmethane diisocyanate" RELATED [ChemIDplus:] synonym: "Diphenylmethane-4,4'-diisocyanate" EXACT [NIST Chemistry WebBook:] synonym: "Diphenylmethyl diisocyanate" RELATED [ChemIDplus:] synonym: "InChI=1/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UPMLOUAZCHDJJD-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "MDI" RELATED [ChemIDplus:] synonym: "MDR" RELATED [ChemIDplus:] synonym: "Methylbisphenyl isocyanate" RELATED [ChemIDplus:] synonym: "Methylene bisphenyl isocyanate" RELATED [ChemIDplus:] synonym: "Methylene di-p-phenylene isocyanate" RELATED [ChemIDplus:] synonym: "Methylenebis(4-isocyanatobenzene)" RELATED [ChemIDplus:] synonym: "Methylenebis(4-phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenebis(4-phenylene isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenebis(p-phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenebis(p-phenylene isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenebis(para-phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenebis(para-phenylene isocyanate)" RELATED [ChemIDplus:] synonym: "Methylenedi-p-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "Methylenedi-para-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1" RELATED SMILES [ChEBI:] synonym: "p,p'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:] synonym: "p,p'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:] synonym: "para,para'-Diphenylmethane diisocyanate" RELATED [ChemIDplus:] synonym: "para,para'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus:] xref: Beilstein:797662 "Beilstein Registry Number" xref: ChemIDplus:101-68-8 "CAS Registry Number" xref: CiteXplore:1447476 "PubMed citation" xref: CiteXplore:17042142 "PubMed citation" xref: CiteXplore:17336832 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: CiteXplore:6821040 "PubMed citation" xref: CiteXplore:8711735 "PubMed citation" xref: CiteXplore:8960156 "PubMed citation" xref: Gmelin:166464 "Gmelin Registry Number" xref: NIST Chemistry WebBook:101-68-8 "CAS Registry Number" is_a: CHEBI:53213 ! diisocyanate [Term] id: CHEBI:53219 name: 6'-apo-beta-carotenal def: "An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position." [] synonym: "6'-apo-beta-caroten-6'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "C32H42O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H42O/c1-26(16-10-18-28(3)20-13-25-33)14-8-9-15-27(2)17-11-19-29(4)22-23-31-30(5)21-12-24-32(31,6)7/h8-11,13-20,22-23,25H,12,21,24H2,1-7H3/b9-8+,16-10+,17-11+,20-13+,23-22+,26-14+,27-15+,28-18+,29-19+" RELATED InChI [ChEBI:] synonym: "InChIKey=WFSDNSUFYNCHHL-DVOXXZCQBX" RELATED InChIKey [ChEBI:] xref: Beilstein:2604231 "Beilstein Registry Number" xref: CiteXplore:10917914 "PubMed citation" is_a: CHEBI:51688 ! enal is_a: CHEBI:53183 ! apo carotenoid [Term] id: CHEBI:53220 name: 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone def: "An enone with a trimethylcyclohexenyl substituent at C-1." [] synonym: "(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenone" RELATED [ChEBI:] synonym: "1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one" RELATED [ChemIDplus:] synonym: "4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one" RELATED [ChemIDplus:] synonym: "alpha-Damascone" RELATED [ChemIDplus:] synonym: "C13H20O" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C(=O)C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=CRIGTVCBMUKRSL-FNORWQNLBZ" RELATED InChIKey [ChEBI:] synonym: "TMCHB" RELATED [ChemIDplus:] xref: Beilstein:2208707 "Beilstein Registry Number" xref: ChemIDplus:43052-87-5 "CAS Registry Number" xref: CiteXplore:3180787 "PubMed citation" is_a: CHEBI:51689 ! enone relationship: has_role CHEBI:48318 ! fragrance [Term] id: CHEBI:532204 name: 2,5-dideoxy-2,5-imino-D-glucitol alt_id: CHEBI:42033 is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:532207 name: 1,4-dideoxy-1,4-iminoribitol alt_id: CHEBI:43317 is_a: CHEBI:46776 ! dihydroxypyrrolidine [Term] id: CHEBI:53221 name: poly(ethyl methacrylate) def: "An acrylic polymer composed of repeating ethyl methacrylate units." [] synonym: "(C6H10O2)n" RELATED FORMULA [ChEBI:] synonym: "Ethyl 2-methyl-2-propenoate homopolymer" RELATED [ChemIDplus:] synonym: "PEM" RELATED [SUBMITTER:] synonym: "PEMA" RELATED [SUBMITTER:] synonym: "poly(ethyl 2-methylpropenoate)" RELATED [ChEBI:] synonym: "poly(ethyl-methacrylate)" RELATED [ChEBI:] synonym: "Poly(ethylmethacrylate)" RELATED [ChemIDplus:] synonym: "poly[1-(ethoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyethyl methacrylate" RELATED [ChEBI:] synonym: "polyethyl-methacrylate" RELATED [ChEBI:] synonym: "polyethylmethacrylate" RELATED [ChEBI:] xref: Beilstein:10649425 "Beilstein Registry Number" xref: ChemIDplus:9003-42-3 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-42-3 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53222 name: polythiophene def: "Polymers composed of thiophene or substituted thiophene units." [] synonym: "poly(thiophene)s" RELATED [SUBMITTER:] synonym: "Polythiophene" EXACT [ChemIDplus:] synonym: "polythiophenes" RELATED [ChEBI:] synonym: "Thiophene, homopolymer" RELATED [ChemIDplus:] xref: Beilstein:10521521 "Beilstein Registry Number" xref: Beilstein:9383662 "Beilstein Registry Number" xref: Beilstein:9842832 "Beilstein Registry Number" xref: ChemIDplus:25233-34-5 "CAS Registry Number" is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53223 name: poly(ether) def: "A polymer composed of units connected by ether (-O-) linkages." [] synonym: "poly(ether)s" RELATED [SUBMITTER:] synonym: "polyether" RELATED [ChEBI:] synonym: "polyethers" RELATED [ChEBI:] is_a: CHEBI:25698 ! ether is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53224 name: poly(amide) def: "A polymer composed of units connected by amide (-NR-C(=O)-) linkages, where R can be H or organyl." [] synonym: "poly(amides)s" RELATED [SUBMITTER:] synonym: "polyamide" RELATED [ChEBI:] synonym: "polyamides" RELATED [SUBMITTER:] is_a: CHEBI:32988 ! amide is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53225 name: poly(alkylene) def: "A polymer composed of repeating alkane or substituted alkane units." [] synonym: "poly(alkene)" RELATED [SUBMITTER:] synonym: "poly(alkene)s" RELATED [SUBMITTER:] synonym: "poly(alkylene)s" RELATED [SUBMITTER:] synonym: "poly(olefin)" RELATED [SUBMITTER:] synonym: "poly(olefin)s" RELATED [SUBMITTER:] synonym: "polyalkene" RELATED [SUBMITTER:] synonym: "polyalkenes" RELATED [SUBMITTER:] synonym: "polyalkylene" RELATED [SUBMITTER:] synonym: "polyalkylenes" RELATED [SUBMITTER:] synonym: "polyolefin" RELATED [SUBMITTER:] synonym: "polyolefins" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53226 name: polyethylene def: "A polymer composed of ethane or substituted ethane units." [] synonym: "poly(ethene)s" RELATED [SUBMITTER:] synonym: "poly(ethylene)s" RELATED [SUBMITTER:] synonym: "polyethenes" RELATED [SUBMITTER:] synonym: "polyethylenes" RELATED [ChEBI:] is_a: CHEBI:53225 ! poly(alkylene) [Term] id: CHEBI:53227 name: poly(ethylene) def: "A polymer composed of ethane units." [] synonym: "(C2H4)n" RELATED FORMULA [ChEBI:] synonym: "poly(ethene)" RELATED [SUBMITTER:] synonym: "polyethene" RELATED [SUBMITTER:] synonym: "Polyethylene" RELATED [ChemIDplus:] synonym: "polyethylene" RELATED [SUBMITTER:] synonym: "polythene" RELATED [SUBMITTER:] xref: Beilstein:8190079 "Beilstein Registry Number" xref: Beilstein:8538804 "Beilstein Registry Number" xref: ChemIDplus:9002-88-4 "CAS Registry Number" xref: NIST Chemistry WebBook:9002-88-4 "CAS Registry Number" is_a: CHEBI:53226 ! polyethylene [Term] id: CHEBI:53228 name: poly(3,4-ethylenedioxythiophene) def: "A polymer composed of repeating 3,4-ethylenedioxythiophenyl units." [] synonym: "(C7H7O2S)n" RELATED FORMULA [ChEBI:] synonym: "PDT" RELATED [SUBMITTER:] synonym: "PEDOT" RELATED [SUBMITTER:] synonym: "poly(ethylenedioxythiophene)" RELATED [SUBMITTER:] synonym: "polyethylenedioxythiophene" RELATED [SUBMITTER:] xref: Beilstein:8538958 "Beilstein Registry Number" xref: Beilstein:9612282 "Beilstein Registry Number" is_a: CHEBI:53222 ! polythiophene [Term] id: CHEBI:53229 name: poly(thiophene-2,5-diyl) def: "A polymer composed of repeating thiophenyl units connected at the 2- and 5-positions." [] synonym: "C4H2S" RELATED FORMULA [ChEBI:] synonym: "poly(thiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(thiophene)" RELATED [SUBMITTER:] synonym: "polythiophene" RELATED [SUBMITTER:] xref: Beilstein:10421855 "Beilstein Registry Number" is_a: CHEBI:53602 ! poly(2,5-thiophene) [Term] id: CHEBI:53231 name: poly(ethylene imine) def: "A polymer composed of repeating ethylamine units." [] synonym: "(C2H5N)n" RELATED FORMULA [ChEBI:] synonym: "PEI" RELATED [SUBMITTER:] synonym: "poly(ethyleneimine)" RELATED [SUBMITTER:] synonym: "poly(iminoethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly-ethylene imine" RELATED [SUBMITTER:] synonym: "polyethylene imine" RELATED [SUBMITTER:] synonym: "polyethyleneimine" RELATED [SUBMITTER:] is_a: CHEBI:51349 ! polyamine [Term] id: CHEBI:53232 name: polyimide def: "A polymer composed of units connected by dicarboximide (-C(=O)-NR-C(=O)-) linkages, where R can be H or organyl." [] synonym: "PIs" RELATED [SUBMITTER:] synonym: "poly(imide)s" RELATED [SUBMITTER:] synonym: "polyimides" RELATED [ChEBI:] xref: Beilstein:10521859 "Beilstein Registry Number" is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53233 name: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide def: "The bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium." [] synonym: "2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide" RELATED [IUPAC:] synonym: "3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4,5-dimethylthiazole-2-yl)-2,5-diphenyltetrazolium bromide" RELATED [ChEBI:] synonym: "3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide" RELATED [ChemIDplus:] synonym: "3-(4,5-Dimethylthiazolyl-2)-2,5-diphenyltetrazolium bromide" RELATED [ChemIDplus:] synonym: "[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C18H16BrN5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1/fC18H16N5S.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AZKSAVLVSZKNRD-KNKCGSFHCW" RELATED InChIKey [ChEBI:] synonym: "Methylthiazoletetrazolium" RELATED [ChemIDplus:] synonym: "MMT Tetrazolium" RELATED [ChemIDplus:] synonym: "MTT" RELATED [ChemIDplus:] synonym: "Thiazolyl blue" RELATED [ChemIDplus:] synonym: "Thiazolyl Blue Monotetrazolium" RELATED [ChemIDplus:] synonym: "Thiazolyl blue tetrazolium bromide" RELATED [ChemIDplus:] synonym: "TMCHB" RELATED [ChemIDplus:] xref: Beilstein:3825277 "Beilstein Registry Number" xref: ChemIDplus:298-93-1 "CAS Registry Number" xref: CiteXplore:7994925 "PubMed citation" is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:53238 ! 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium [Term] id: CHEBI:53234 name: poly(N-isopropylacrylamide) def: "An acrylic polymer arising from poymerisation of N-isopropylamide." [] synonym: "(C6H11NO)n" RELATED FORMULA [ChEBI:] synonym: "N-(1-Methylethyl)-2-propenamide homopolymer" RELATED [ChemIDplus:] synonym: "PNIPAAm" RELATED [SUBMITTER:] synonym: "PNIPAM" RELATED [SUBMITTER:] synonym: "poly(N-isopropyl-acrylamide)" RELATED [SUBMITTER:] synonym: "poly(NIPAM)" RELATED [SUBMITTER:] synonym: "Poly-N-isopropylacrylamide" RELATED [ChemIDplus:] synonym: "poly[1-(isopropylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8186746 "Beilstein Registry Number" xref: Beilstein:9474660 "Beilstein Registry Number" xref: ChemIDplus:25189-55-3 "CAS Registry Number" is_a: CHEBI:51135 ! poly(acrylamide) [Term] id: CHEBI:53235 name: poly(N-methyl-2-vinylpyridinium iodide) def: "A polymer composed of repeating N-methyl-2-ethylpyridinium iodide units." [] synonym: "(C8H10IN)n" RELATED FORMULA [ChEBI:] synonym: "P2MVP" RELATED [SUBMITTER:] is_a: CHEBI:38188 ! pyridinium salt is_a: CHEBI:50356 ! organic iodide salt is_a: CHEBI:53245 ! poly(vinylpyridine) [Term] id: CHEBI:53236 name: captopril disulfide def: "A dimer of captopril in which the two units are linked by a disulfide bond." [] synonym: "(2S)-1-[(2S)-3-({3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl}disulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(dithiobis(2-methyl-1-oxo-3,1-propanediyl))bis-(S-(R*,R*))-L-Proline" RELATED [ChemIDplus:] synonym: "C18H28N2O6S2" RELATED FORMULA [ChEBI:] synonym: "captopril disulphide" RELATED [ChEBI:] synonym: "CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "CP-S-S-CP" RELATED [ChEBI:] synonym: "CPS-SCP" RELATED [ChEBI:] synonym: "InChI=1/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12?,13+,14+/m1/s1/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWKRXBCJAUKDCI-UUSZXKOFDP" RELATED InChIKey [ChEBI:] synonym: "SQ 14,551" RELATED [ChemIDplus:] xref: Beilstein:4030464 "Beilstein Registry Number" xref: ChemIDplus:64806-05-9 "CAS Registry Number" xref: CiteXplore:2420897 "PubMed citation" is_a: CHEBI:35489 ! organic disulfide relationship: has_functional_parent CHEBI:3380 ! captopril [Term] id: CHEBI:53237 name: 4-sulfanilamidobenzoic acid def: "Sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group." [] synonym: "4-(((4-aminophenyl)sulfonyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "4-SABA" RELATED [ChEBI:] synonym: "4-sulphanilamide benzoic acid" RELATED [ChEBI:] synonym: "4-sulphanilamidobenzoic acid" RELATED [ChemIDplus:] synonym: "4-{[(4-aminophenyl)sulfonyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H12N2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H12N2O4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,14H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=WNLOVPITXSWKEZ-WYUMXYHSCY" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-sulfanilamidobenzoic acid" RELATED [ChemIDplus:] synonym: "SABA" RELATED [ChEBI:] xref: Beilstein:2664013 "Beilstein Registry Number" xref: ChemIDplus:6336-70-5 "CAS Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: CiteXplore:313909 "PubMed citation" xref: CiteXplore:91585 "PubMed citation" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:45373 ! sulfanilamide [Term] id: CHEBI:53238 name: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium def: "Tetrazolium cation substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms." [] synonym: "2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium" RELATED [IUPAC:] synonym: "3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16N5S" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTZIQBGFCYJWKA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3700797 "Beilstein Registry Number" xref: ChemIDplus:13146-93-5 "CAS Registry Number" xref: CiteXplore:7994925 "PubMed citation" is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35689 ! tetrazoles [Term] id: CHEBI:53239 name: dibenzothiazol-2-yl disulfide alt_id: CHEBI:576831 def: "A compound in which two benzothiazole derivatives, each with a sulfhydryl substituent in position 2, are joined at that position by a disulfide link." [] synonym: "2,2'-Benzothiazyl disulfide" RELATED [ChemIDplus:] synonym: "2,2'-Bis(benzothiazolyl) disulfide" RELATED [ChemIDplus:] synonym: "2,2'-Dibenzothiazyl disulfide" RELATED [ChemIDplus:] synonym: "2,2'-dithiobis(1,3-benzothiazole)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Mercaptobenzothiazole disulfide" RELATED [ChemIDplus:] synonym: "Benzothiazole disulfide" RELATED [ChemIDplus:] synonym: "Bis(2-benzothiazolyl) disulfide" RELATED [ChemIDplus:] synonym: "Bis(2-benzothiazyl) disulfide" RELATED [ChemIDplus:] synonym: "Bis(benzothiazolyl) disulfide" RELATED [ChemIDplus:] synonym: "BTS-SBT" RELATED [ChEBI:] synonym: "C14H8N2S4" RELATED FORMULA [ChEBI:] synonym: "di(1,3-benzothiazol-2-yl) disulfide" RELATED [ChEBI:] synonym: "Dibenzothiazolyl disulfide" RELATED [ChemIDplus:] synonym: "Dibenzothiazolyl disulphide" RELATED [ChemIDplus:] synonym: "Dibenzothiazyl disulfide" RELATED [ChemIDplus:] synonym: "Dibenzoylthiazyl disulfide" RELATED [ChemIDplus:] synonym: "InChI=1/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=AFZSMODLJJCVPP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "MBTS" RELATED [ChEBI:] synonym: "S(Sc1nc2ccccc2s1)c1nc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "Thiofide" RELATED [ChemIDplus:] xref: Beilstein:0285796 "Beilstein Registry Number" xref: ChemIDplus:120-78-5 "CAS Registry Number" xref: CiteXplore:18568896 "PubMed citation" is_a: CHEBI:35489 ! organic disulfide is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:53240 name: poly(alpha-alkylene) def: "A polymer generated by polymerisation of an alpha-alkene (an alkene where the C=C starts at the alpha-carbon atom)." [] synonym: "PAO" RELATED [SUBMITTER:] synonym: "poly(alpha-olefin)s" RELATED [SUBMITTER:] synonym: "poly-alpha-alkene" RELATED [SUBMITTER:] synonym: "poly-alpha-alkene" RELATED [ChEBI:] synonym: "poly-alpha-alkenes" RELATED [SUBMITTER:] synonym: "poly-alpha-olefin" RELATED [SUBMITTER:] synonym: "poly-alpha-olefin" RELATED [ChEBI:] synonym: "poly-alpha-olefins" RELATED [SUBMITTER:] is_a: CHEBI:53226 ! polyethylene [Term] id: CHEBI:53241 name: poly(perylene bisimide acrylate) def: "A polymer composed of repeating perylene bismide acrylate units." [] synonym: "(C53H64N2O6)n" RELATED FORMULA [ChEBI:] synonym: "poly{1-[({11-[1,3,8,10-tetraoxo-9-(pentadecan-8-yl)-3,8,9,10-tetrahydroisoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinolin-2(1H)-yl]undecyl}oxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "PPerAcr" RELATED [SUBMITTER:] is_a: CHEBI:51134 ! acrylic polymer is_a: CHEBI:53226 ! polyethylene [Term] id: CHEBI:53242 name: vinyl polymer def: "A polymer composed of repeating -CHR-CH2- units." [] synonym: "vinyl polymers" RELATED [SUBMITTER:] is_a: CHEBI:53226 ! polyethylene [Term] id: CHEBI:53243 name: poly(vinyl chloride) def: "A polymer composed of repeating chloroethyl units." [] synonym: "(C2H3Cl)n" RELATED FORMULA [ChEBI:] synonym: "Chlorethene homopolymer" RELATED [NIST Chemistry WebBook:] synonym: "Chloroethene homopolymer" RELATED [ChemIDplus:] synonym: "Chloroethylene homopolymerise" RELATED [ChemIDplus:] synonym: "Chloroethylene polymer" RELATED [ChemIDplus:] synonym: "poly(1-chloroethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(vinyl chloride)" EXACT [ChemIDplus:] synonym: "poly(vinylchloride)" RELATED [SUBMITTER:] synonym: "Polyvinyl chloride" RELATED [ChemIDplus:] synonym: "polyvinyl chloride" RELATED [SUBMITTER:] synonym: "PVC" RELATED [SUBMITTER:] xref: Beilstein:8189791 "Beilstein Registry Number" xref: Beilstein:8474467 "Beilstein Registry Number" xref: Beilstein:8611128 "Beilstein Registry Number" xref: ChemIDplus:9002-86-2 "CAS Registry Number" xref: NIST Chemistry WebBook:9002-86-2 "CAS Registry Number" xref: Patent:US2168808 "Patent" is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53244 name: poly(vinyl fluoride) def: "A polymer composed of repeating fluoroethyl units." [] synonym: "(C2H3F)n" RELATED FORMULA [ChEBI:] synonym: "poly(1-fluoroethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinyfluoride)" RELATED [SUBMITTER:] synonym: "Polyvinyl fluoride" RELATED [ChemIDplus:] synonym: "polyvinylfluoride" RELATED [SUBMITTER:] synonym: "PVF" RELATED [SUBMITTER:] xref: Beilstein:8399753 "Beilstein Registry Number" xref: ChemIDplus:24981-14-4 "CAS Registry Number" xref: NIST Chemistry WebBook:24981-14-4 "CAS Registry Number" is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53245 name: poly(vinylpyridine) def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a pyridyl group." [] synonym: "poly(vinyl pyridine)s" RELATED [SUBMITTER:] synonym: "Poly(vinylpyridine)" EXACT [ChemIDplus:] synonym: "poly(vinylpyridine)" EXACT [ChemIDplus:] synonym: "poly(vinylpyridine)s" RELATED [ChEBI:] synonym: "polyvinylpyridines" RELATED [ChEBI:] synonym: "PVP" RELATED [SUBMITTER:] synonym: "PVPs" RELATED [SUBMITTER:] xref: Beilstein:11310802 "Beilstein Registry Number" xref: ChemIDplus:9003-47-8 "CAS Registry Number" is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53246 name: poly(2-vinylpyridine) def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 2-pyridyl group." [] synonym: "(C7H7N)n" RELATED FORMULA [ChEBI:] synonym: "2-Ethenylpyridine homopolymer" RELATED [ChemIDplus:] synonym: "2-Vinylpyridine homopolymer" RELATED [ChemIDplus:] synonym: "P2VP" RELATED [SUBMITTER:] synonym: "Poly(2-vinylpyridine)" EXACT [ChemIDplus:] synonym: "poly[1-(pyridin-2-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9547340 "Beilstein Registry Number" xref: ChemIDplus:25014-15-7 "CAS Registry Number" xref: Gmelin:486225 "Gmelin Registry Number" is_a: CHEBI:53245 ! poly(vinylpyridine) [Term] id: CHEBI:53247 name: poly(4-vinylpyridine) def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 4-pyridyl group." [] synonym: "(C7H7N)n" RELATED FORMULA [ChEBI:] synonym: "4-Ethenylpyridine, homopolymer" RELATED [ChemIDplus:] synonym: "4-Vinylpyridine homopolymer" RELATED [ChemIDplus:] synonym: "P4VP" RELATED [SUBMITTER:] synonym: "Poly(4-vinylpyridine)" EXACT [ChemIDplus:] synonym: "poly(4-vinylpyridine)" EXACT [SUBMITTER:] synonym: "poly[1-(pyridin-4-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8473533 "Beilstein Registry Number" xref: Beilstein:9547318 "Beilstein Registry Number" xref: ChemIDplus:25232-41-1 "CAS Registry Number" xref: Gmelin:454418 "Gmelin Registry Number" is_a: CHEBI:53245 ! poly(vinylpyridine) [Term] id: CHEBI:53248 name: poly(vinylpyrrolidone) def: "A vinyl polymer composed of repeating -CH2-CR- units where R is a 2-oxopyrrolidin-1-yl group." [] synonym: "(C6H9NO)n" RELATED FORMULA [ChEBI:] synonym: "1-Ethenyl-2-pyrrolidinone homopolymer" RELATED [ChemIDplus:] synonym: "1-Ethenyl-2-pyrrolidinone polymers" RELATED [ChemIDplus:] synonym: "1-Vinyl-2-pyrrolidinone homopolymer" RELATED [ChemIDplus:] synonym: "1-Vinyl-2-pyrrolidinone polymer" RELATED [ChemIDplus:] synonym: "1-Vinyl-2-pyrrolidone polymer" RELATED [ChemIDplus:] synonym: "Crospovidonum" RELATED INN [ChemIDplus:] synonym: "N-Vinyl-2-pyrrolidone polymer" RELATED [ChemIDplus:] synonym: "N-Vinylbutyrolactam polymer" RELATED [ChemIDplus:] synonym: "N-Vinylpyrrolidinone polymer" RELATED [ChemIDplus:] synonym: "N-Vinylpyrrolidone polymer" RELATED [ChemIDplus:] synonym: "Polividona" RELATED INN [ChemIDplus:] synonym: "Polividone" RELATED [ChemIDplus:] synonym: "Poly(1-(2-oxo-1-pyrrolidinyl)ethylene)" RELATED [ChemIDplus:] synonym: "Poly(1-ethenyl-2-pyrrolidinone)" RELATED [ChemIDplus:] synonym: "Poly(1-vinyl-2-pyrrolidinone)" RELATED [ChemIDplus:] synonym: "Poly(1-vinyl-2-pyrrolidinone) homopolymer" RELATED [ChemIDplus:] synonym: "Poly(1-vinyl-2-pyrrolidone)" RELATED [ChemIDplus:] synonym: "Poly(1-vinylpyrrolidinone)" RELATED [ChemIDplus:] synonym: "poly(N-vinyl pyrrolidone)" RELATED [SUBMITTER:] synonym: "Poly(N-vinyl-2-pyrrolidinone)" RELATED [ChemIDplus:] synonym: "Poly(N-vinyl-2-pyrrolidone)" RELATED [ChemIDplus:] synonym: "Poly(N-vinylbutyrolactam)" RELATED [ChemIDplus:] synonym: "Poly(N-vinylpyrrolidinone)" RELATED [ChemIDplus:] synonym: "poly(N-vinylpyrrolidone)" RELATED [SUBMITTER:] synonym: "poly(vinylpyrrolidone)" EXACT [SUBMITTER:] synonym: "Poly-N-vinyl pyrrolidone" RELATED [ChemIDplus:] synonym: "poly[1-(2-oxopyrrolidin-1-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyvidonum" RELATED INN [ChemIDplus:] synonym: "polyvinylpyrrolidone" RELATED [SUBMITTER:] synonym: "Polyvinylpyrrolidone" RELATED [ChemIDplus:] synonym: "Povidone" RELATED INN [ChemIDplus:] synonym: "PVPON" RELATED [SUBMITTER:] synonym: "Vinylpyrrolidinone polymer" RELATED [ChemIDplus:] synonym: "Vinylpyrrolidone polymer" RELATED [ChemIDplus:] xref: Beilstein:10781921 "Beilstein Registry Number" xref: Beilstein:8192478 "Beilstein Registry Number" xref: Beilstein:8473739 "Beilstein Registry Number" xref: Beilstein:8473925 "Beilstein Registry Number" xref: ChemIDplus:9003-39-8 "CAS Registry Number" xref: Gmelin:1451700 "Gmelin Registry Number" is_a: CHEBI:53242 ! vinyl polymer relationship: has_role CHEBI:33295 ! diagnostic agent relationship: has_role CHEBI:38849 ! blood substitute relationship: has_role CHEBI:50248 ! hematologic agent [Term] id: CHEBI:53249 name: poly(vinylidene) def: "A polymer composed of repeating -CR2-CR2- units." [] synonym: "poly(vinylidene)s" RELATED [SUBMITTER:] synonym: "polyvinylidene" RELATED [ChEBI:] synonym: "polyvinylidenes" RELATED [ChEBI:] is_a: CHEBI:53226 ! polyethylene [Term] id: CHEBI:53250 name: poly(vinylene fluoride) def: "A polymer composed of repeating 1,1-difluoroethyl units." [] synonym: "(C2H2F2)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,1-difluoroethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinylenefluoride)" RELATED [SUBMITTER:] synonym: "poly(vinylidene fluoride)" RELATED [SUBMITTER:] synonym: "poly(vinylidenefluoride)" RELATED [SUBMITTER:] synonym: "polyvinylene difluoride" RELATED [ChemIDplus:] synonym: "polyvinylenefluoride" RELATED [SUBMITTER:] synonym: "Polyvinylidene fluoride" RELATED [ChemIDplus:] synonym: "polyvinylidenefluoride" RELATED [SUBMITTER:] xref: Beilstein:11405848 "Beilstein Registry Number" xref: ChemIDplus:24937-79-9 "CAS Registry Number" xref: NIST Chemistry WebBook:24937-79-9 "CAS Registry Number" is_a: CHEBI:53249 ! poly(vinylidene) [Term] id: CHEBI:53251 name: poly(tetrafluoroethylene) def: "A polymer composed of repeating tetrafluoroethyl groups." [] synonym: "(C2F4)n" RELATED FORMULA [ChEBI:] synonym: "Fluoro-gold" RELATED [ChemIDplus:] synonym: "Fluorogold" RELATED [ChemIDplus:] synonym: "Perfluoroethylene polymer" RELATED [ChemIDplus:] synonym: "Politefo" RELATED INN [ChemIDplus:] synonym: "Politefum" RELATED INN [ChemIDplus:] synonym: "poly(1,1,2,2-tetrafluoroethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(ethylene tetrafluoride)" RELATED [ChemIDplus:] synonym: "poly(tetrafluoroethene)" RELATED [SUBMITTER:] synonym: "Poly(tetrafluoroethylene)" EXACT [ChemIDplus:] synonym: "Polytef" RELATED [ChemIDplus:] synonym: "polytetrafluoroethene" RELATED [SUBMITTER:] synonym: "Polytetrafluoroethene" RELATED [ChemIDplus:] synonym: "polytetrafluoroethylene" RELATED [SUBMITTER:] synonym: "Polytetrafluoroethylene" RELATED [ChemIDplus:] synonym: "PTFE" RELATED [SUBMITTER:] synonym: "Ptfe" RELATED [NIST Chemistry WebBook:] synonym: "Teflon" RELATED [SUBMITTER:] synonym: "Tetrafluoroethene homopolymer" RELATED [ChemIDplus:] synonym: "Tetrafluoroethene polymer" RELATED [ChemIDplus:] synonym: "Tetrafluoroethylene homopolymer" RELATED [ChemIDplus:] synonym: "Tetrafluoroethylene polymer" RELATED [ChemIDplus:] synonym: "Tetrafluoroethylene polymers" RELATED [NIST Chemistry WebBook:] xref: Beilstein:10786328 "Beilstein Registry Number" xref: Beilstein:8190081 "Beilstein Registry Number" xref: Beilstein:8677343 "Beilstein Registry Number" xref: ChemIDplus:9002-84-0 "CAS Registry Number" xref: Gmelin:600743 "Gmelin Registry Number" xref: NIST Chemistry WebBook:9002-84-0 "CAS Registry Number" xref: Patent:US2230654 "Patent" xref: Patent:US2393967 "Patent" xref: Patent:US2394243 "Patent" xref: Patent:US2534058 "Patent" is_a: CHEBI:53249 ! poly(vinylidene) [Term] id: CHEBI:53252 name: poly(vinyl methyl ether) def: "A polymer composed of repeating methoxyethyl groups." [] synonym: "(C3H6O)n" RELATED FORMULA [ChEBI:] synonym: "Methyl vinyl ether homopolymer" RELATED [ChemIDplus:] synonym: "Methyl vinyl ether polymer" RELATED [ChemIDplus:] synonym: "poly(1-methoxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(methyl vinyl ether)" RELATED [ChemIDplus:] synonym: "Poly(vinyl methyl ether)" EXACT [ChemIDplus:] synonym: "poly(vinylmethylether)" RELATED [SUBMITTER:] synonym: "Polyvinyl methyl ether" RELATED [ChemIDplus:] synonym: "polyvinylmethylether" RELATED [SUBMITTER:] synonym: "PVME" RELATED [SUBMITTER:] synonym: "Vinyl methyl ether polymer" RELATED [ChemIDplus:] xref: Beilstein:8676485 "Beilstein Registry Number" xref: Beilstein:9546986 "Beilstein Registry Number" xref: ChemIDplus:9003-09-2 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-09-2 "CAS Registry Number" is_a: CHEBI:53223 ! poly(ether) is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53253 name: poly(1,4-phenylene)s def: "Polymers composed of sigma-bonded benzene or substituted benzene rings." [] synonym: "poly(1,4-phenylene)" RELATED [ChEBI:] synonym: "poly(phenylene)s" RELATED [SUBMITTER:] synonym: "polyphenylenes" RELATED [ChEBI:] xref: Beilstein:9253079 "Beilstein Registry Number" is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53254 name: poly(1,4-phenylene) def: "A polymer composed of sigma-bonded unsubstituted phenyl groups." [] synonym: "(C6H4)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(phenylene)" RELATED [SUBMITTER:] synonym: "polyphenylene" RELATED [SUBMITTER:] is_a: CHEBI:53253 ! poly(1,4-phenylene)s [Term] id: CHEBI:53255 name: polyphenylene ethynylene def: "A polymer composed of alternating phenylene and ethynediyl units." [] synonym: "poly(phenylene ethynylene)s" RELATED [SUBMITTER:] synonym: "poly(phenyleneethynylene)s" RELATED [SUBMITTER:] synonym: "polyphenylene ethynylenes" RELATED [ChEBI:] synonym: "polyphenyleneethynylenes" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53256 name: poly(p-phenylene ethynylene) def: "A polymer composed of repeating 4-ethynylphenyl groups." [] synonym: "(C8H4)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,4-phenyleneethyne-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(p-phenyleneethynylene)" RELATED [SUBMITTER:] synonym: "PPE" RELATED [SUBMITTER:] is_a: CHEBI:53255 ! polyphenylene ethynylene [Term] id: CHEBI:53257 name: poly(p-phenylene terephthalate) def: "A polymer composed of repeating p-phenylene terephthalate groups." [] synonym: "(C14H8O4)n" RELATED FORMULA [ChEBI:] synonym: "PPT" RELATED [SUBMITTER:] is_a: CHEBI:26178 ! polyester is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53258 name: sodium citrate alt_id: CHEBI:404390 def: "The trisodium salt of citric acid." [] synonym: "[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H5Na3O7" RELATED FORMULA [ChEBI:] synonym: "citric acid trisodium salt" RELATED [ChEBI:] synonym: "InChI=1/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3/fC6H5O7.3Na/q-3;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXKRNGNAMMEHJ-BNBYRCBNCZ" RELATED InChIKey [ChEBI:] synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "trisodium citrate" RELATED [ChEBI:] xref: Beilstein:6104939 "Beilstein Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:16947 ! citrate(3-) relationship: has_role CHEBI:35617 ! flavouring agent relationship: has_role CHEBI:50249 ! anticoagulant [Term] id: CHEBI:53259 name: poly(ethylene terephthalate) def: "A polymer composed of repeating ethylene terephthalate units." [] synonym: "(C12H14O5)n" RELATED FORMULA [ChEBI:] synonym: "Ethylene terephthalate oligomer" RELATED [ChemIDplus:] synonym: "Ethylene terephthalate polymer" RELATED [ChemIDplus:] synonym: "Lavsan" RELATED [ChemIDplus:] synonym: "Pegoterato" RELATED INN [ChemIDplus:] synonym: "Pegoteratum" RELATED INN [ChemIDplus:] synonym: "PETE" RELATED [SUBMITTER:] synonym: "poly(ethylene terephthalate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(ethylene terephthalate)" EXACT [ChemIDplus:] synonym: "Poly(ethylene terephthalate) glycol" RELATED [ChemIDplus:] synonym: "Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)" RELATED [ChemIDplus:] synonym: "poly(oxyethyleneoxyterephthaloyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(oxyethyleneoxyterephthaloyl)" RELATED [NIST Chemistry WebBook:] synonym: "Polyethylene terephthalate" RELATED [ChemIDplus:] synonym: "polyethylene terephthalate" RELATED [SUBMITTER:] synonym: "Polyethylene terephthalate film" RELATED [ChemIDplus:] synonym: "polyethyleneterephthalate" RELATED [SUBMITTER:] synonym: "Terephtahlic acid-ethylene glycol polyester" RELATED [ChemIDplus:] xref: Beilstein:8193603 "Beilstein Registry Number" xref: Beilstein:8611129 "Beilstein Registry Number" xref: Beilstein:9473797 "Beilstein Registry Number" xref: ChemIDplus:25038-59-9 "CAS Registry Number" xref: NIST Chemistry WebBook:25038-59-9 "CAS Registry Number" is_a: CHEBI:26178 ! polyester is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53260 name: poly(phenylenevinylene) def: "A polymer composed of alternating substitutued or unsubstituted phenylene and vinyl groups." [] synonym: "poly(phenylene acetylene)s" RELATED [ChEBI:] synonym: "poly(phenylene vinylene)" RELATED [SUBMITTER:] synonym: "poly(phenyleneacetylene)s" RELATED [ChEBI:] synonym: "poly(phenylenevinylene)s" RELATED [SUBMITTER:] synonym: "polyphenyleneacetylenes" RELATED [ChEBI:] synonym: "polyphenylenevinylenes" RELATED [SUBMITTER:] xref: Beilstein:11192608 "Beilstein Registry Number" is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53261 name: poly(p-phenylenevinylene) def: "A polymer composed of alternating unsubstituted phenyl and para-vinyl groups." [] synonym: "(C8H6)n" RELATED FORMULA [ChEBI:] synonym: "poly(p-phenylene acetylene)" RELATED [ChEBI:] synonym: "poly(p-phenylene vinylene)" RELATED [SUBMITTER:] synonym: "poly(p-phenyleneacetylene)" RELATED [ChEBI:] synonym: "poly[1,4-phenyleneethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "PPV" RELATED [SUBMITTER:] xref: Beilstein:8613573 "Beilstein Registry Number" is_a: CHEBI:53260 ! poly(phenylenevinylene) [Term] id: CHEBI:53262 name: poly(propylene glycol) def: "A polymer composed of repeating propyleneoxy units." [] synonym: "(C3H6O)nH2O" RELATED FORMULA [ChEBI:] synonym: "alpha-Hydro-omega-hydroxypoly(oxypropylene)" RELATED [ChemIDplus:] synonym: "alpha-hydro-omega-hydroxypoly[oxy(1-methylethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyloxirane homopolymer" RELATED [ChemIDplus:] synonym: "Poly(propylene oxide)" RELATED [ChemIDplus:] synonym: "poly(propylene oxide)" RELATED [SUBMITTER:] synonym: "Polyoxypropylene" RELATED [ChemIDplus:] synonym: "Polyoxypropylene glycol" RELATED [ChemIDplus:] synonym: "Polypropylene glycol" RELATED [ChemIDplus:] synonym: "polypropylene glycol" RELATED [SUBMITTER:] synonym: "polypropylene oxide" RELATED [SUBMITTER:] synonym: "PPG" RELATED [SUBMITTER:] synonym: "PPO" RELATED [SUBMITTER:] synonym: "Propylene oxide homopolymer" RELATED [ChemIDplus:] synonym: "Propylene oxide, propylene glycol polymer" RELATED [ChemIDplus:] xref: Beilstein:8758571 "Beilstein Registry Number" xref: Beilstein:8758942 "Beilstein Registry Number" xref: ChemIDplus:25322-69-4 "CAS Registry Number" xref: NIST Chemistry WebBook:25322-69-4 "CAS Registry Number" is_a: CHEBI:46792 ! hydroxypolyether is_a: CHEBI:53223 ! poly(ether) [Term] id: CHEBI:53263 name: poly(pyrrole-2,5,-diyl) def: "A polymer composed of repeating unsubstitutued pyrrole units connected at the 2- and 5-positions." [] synonym: "(C4H3N)n" RELATED FORMULA [ChEBI:] synonym: "poly(1H-pyrrole-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(pyrrole)" RELATED [SUBMITTER:] synonym: "polypyrrole" RELATED [SUBMITTER:] synonym: "PPy" RELATED [SUBMITTER:] is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:53264 name: poly(phosphazene) def: "Polymers composed of repeating phosphazene (-PR2=N-) units." [] synonym: "poly(phosphazene)s" RELATED [SUBMITTER:] synonym: "polyphosphazene" RELATED [ChEBI:] synonym: "polyphosphazenes" RELATED [ChEBI:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53265 name: poly(dichlorophosphazene) def: "A polymer composed of repeating dichlorophosphazene (-PCl2=N-) units." [] synonym: "(Cl2NP)n" RELATED FORMULA [ChEBI:] synonym: "Dichlorophosphazine polymer" RELATED [ChemIDplus:] synonym: "Phosphonitrile polymer" RELATED [ChemIDplus:] synonym: "Phosphonitrilic chloride polymer" RELATED [ChemIDplus:] synonym: "Poly(dichlorophosphazene)" EXACT [ChemIDplus:] synonym: "Poly(dichlorophosphonitrile)" RELATED [ChemIDplus:] synonym: "poly[(dichlorophosphoranylylidene)nitrilo]" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly[nitrilo(dichlorophosphoranylidyne)]" RELATED [ChemIDplus:] xref: Beilstein:9614561 "Beilstein Registry Number" xref: ChemIDplus:26085-02-9 "CAS Registry Number" xref: Gmelin:81884 "Gmelin Registry Number" is_a: CHEBI:53264 ! poly(phosphazene) [Term] id: CHEBI:53266 name: poly(propylene imine) def: "A polymer composed of repeating propylamine units." [] synonym: "(C3H7N)n" RELATED FORMULA [ChEBI:] synonym: "Azetidine, homopolymer" RELATED [ChemIDplus:] synonym: "poly(iminopropane-1,3-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(propyleneimine)" RELATED [SUBMITTER:] synonym: "Polypropylene amine" RELATED [ChemIDplus:] synonym: "polypropylene imine" RELATED [SUBMITTER:] synonym: "polypropyleneimine" RELATED [SUBMITTER:] synonym: "PPI" RELATED [SUBMITTER:] xref: ChemIDplus:53860-05-2 "CAS Registry Number" is_a: CHEBI:37997 ! homopolymer molecule is_a: CHEBI:51349 ! polyamine [Term] id: CHEBI:53267 name: poly(selenophene-2,5-diyl) def: "A polymer composed of repeating selenophenyl units connected at the 2- and 5-positions." [] synonym: "(C4H2Se)n" RELATED FORMULA [ChEBI:] synonym: "poly(selenophene)" RELATED [SUBMITTER:] synonym: "poly(selenophene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37997 ! homopolymer molecule is_a: CHEBI:38416 ! selenophenes [Term] id: CHEBI:53268 name: enediyne antibiotic def: "One of a class of bacterial natural products characterized by either a nine- or ten-membered ring containing a conjugated system of two carbon-carbon triple bonds separated by a carbon-carbon double bond (i.e. a 3-ene-1,5-diyne system)." [] synonym: "enediyne" RELATED [ChEBI:] synonym: "enediyne antibiotics" RELATED [ChEBI:] synonym: "enediynes" RELATED [ChEBI:] is_a: CHEBI:49319 ! carbocyclic antibiotic is_a: CHEBI:53272 ! enediyne [Term] id: CHEBI:53269 name: poly(sodium acrylate) def: "An acrylic polymer polymer composed of repeating sodium acrylate units." [] synonym: "(C3H3NaO2)n" RELATED FORMULA [ChEBI:] synonym: "PNaA" RELATED [SUBMITTER:] synonym: "Poly(acrylic acid), sodium salt" RELATED [ChemIDplus:] synonym: "poly(sodiumacrylate)" RELATED [SUBMITTER:] synonym: "Polyacrylate sodium salt" RELATED [ChemIDplus:] synonym: "Polyacrylic acid, sodium salt" RELATED [ChemIDplus:] synonym: "polysodium acrylate" RELATED [SUBMITTER:] synonym: "polysodiumacrylate" RELATED [SUBMITTER:] synonym: "Sodium poly acrylate" RELATED [ChemIDplus:] synonym: "Sodium polyacrylate" RELATED [ChemIDplus:] xref: Beilstein:11035392 "Beilstein Registry Number" xref: ChemIDplus:9003-04-7 "CAS Registry Number" xref: Gmelin:1340370 "Gmelin Registry Number" xref: Gmelin:318186 "Gmelin Registry Number" is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53270 name: polystyrenes def: "Polymers composed of repeating substituted or unsubstituted ethylbenzene units." [] synonym: "poly(styrene)s" RELATED [SUBMITTER:] synonym: "styrene polymer" RELATED [ChEBI:] is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53271 name: esperamicin is_a: CHEBI:53268 ! enediyne antibiotic [Term] id: CHEBI:53272 name: enediyne def: "Any organic entity containing a conjugated system of two carbon-carbon triple bonds separated by a carbon-carbon double bond (i.e. a 3-ene-1,5-diyne system)." [] synonym: "enediynes" RELATED [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:53273 name: esperamicin A1 def: "A naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage." [] synonym: "[H][C@@]1(O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NC(C)C)C#C\\C=C/C#C[C@]2(O)[C@H](O[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)[C@H](O)[C@H](C)O3)C(=O)C(NC(=O)OC)=C1/C2=C\\CSSSC" RELATED SMILES [ChEBI:] synonym: "C59H80N4O22S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31-,36+,37+,38-,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1/f/h61-62H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJQQFQHBKUKHIS-JBAJFPFGDQ" RELATED InChIKey [ChEBI:] synonym: "methyl {(1R,4Z,8R,12S,13E)-8-[(4,6-dideoxy-2-O-[2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranosyl]-4-{[(2,6-dideoxy-4--methyl-4-thio-beta-D-ribo-hexopyranosyl)oxy]amino}-beta-D-glucopyranosyl)oxy]-12-[(2,6-dideoxy-3-O-{4,5-dimethoxy-2-[(2-methoxyprop-2-enoyl)amino]benzoyl}-alpha-L-lyxo-hexopyranosyl)oxy]-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:99674-26-7 "CAS Registry Number" xref: CiteXplore:2813351 "PubMed citation" is_a: CHEBI:53271 ! esperamicin relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:53274 name: glyoxylate ester def: "An ester of glyoxylic acid." [] synonym: "[H]C(=O)C(=O)O[*]" RELATED SMILES [ChEBI:] synonym: "C2HO3R" RELATED FORMULA [ChEBI:] synonym: "glyoxylate esters" RELATED [ChEBI:] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:16891 ! glyoxylic acid [Term] id: CHEBI:53275 name: ethyl glyoxylate def: "The ethyl ester of glyoxylic acid." [] synonym: "2-oxoacetic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "[H]C(=O)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "ethyl oxoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DBPFRRFGLYGEJI-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1209486 "Beilstein Registry Number" xref: ChemIDplus:924-44-7 "CAS Registry Number" is_a: CHEBI:53274 ! glyoxylate ester [Term] id: CHEBI:53276 name: poly(styrene) def: "A polymer composed of repeating ethyl benzene groups." [] synonym: "(C8H8)n" RELATED FORMULA [ChEBI:] synonym: "Ethenylbenzene homopolymer" RELATED [ChemIDplus:] synonym: "poly(1-phenylethane-1,2-diyl)" RELATED [SUBMITTER:] synonym: "poly(1-phenylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polystyrene" RELATED [SUBMITTER:] synonym: "Polystyrene" RELATED [ChemIDplus:] synonym: "PS" RELATED [SUBMITTER:] synonym: "Styrene polymer" RELATED [ChemIDplus:] synonym: "Styrene, homopolymer" RELATED [ChemIDplus:] synonym: "Styrofoam" RELATED [ChemIDplus:] synonym: "Vinylbenzene polymer" RELATED [NIST Chemistry WebBook:] xref: Beilstein:10060429 "Beilstein Registry Number" xref: Beilstein:10778366 "Beilstein Registry Number" xref: Beilstein:8193596 "Beilstein Registry Number" xref: Beilstein:8611125 "Beilstein Registry Number" xref: ChemIDplus:9003-53-6 "CAS Registry Number" xref: Gmelin:185038 "Gmelin Registry Number" xref: NIST Chemistry WebBook:9003-53-6 "CAS Registry Number" is_a: CHEBI:53270 ! polystyrenes [Term] id: CHEBI:53277 name: poly(styrene-4-sulfonate) def: "A polymer composed of repeating 4-ethylbenzenesulfonate groups." [] synonym: "C8H7O3S" RELATED FORMULA [ChEBI:] synonym: "poly(styrene sulfonate)" RELATED [SUBMITTER:] synonym: "poly[1-(4-sulfonatophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polystyrene sulfonate" RELATED [SUBMITTER:] synonym: "polystyrenesulfonate" RELATED [SUBMITTER:] synonym: "PSS" RELATED [SUBMITTER:] xref: Beilstein:10779809 "Beilstein Registry Number" xref: Beilstein:8401260 "Beilstein Registry Number" xref: Beilstein:9384118 "Beilstein Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:53270 ! polystyrenes relationship: is_conjugate_base_of CHEBI:53278 ! poly(styrene-4-sulfonic acid) [Term] id: CHEBI:53278 name: poly(styrene-4-sulfonic acid) def: "A polymer composed of repeating 4-ethylbenzenesulfonic acid units." [] synonym: "(C8H8O3S)n" RELATED FORMULA [ChEBI:] synonym: "4-Ethenylbenzenesulfonic acid homopolymer" RELATED [ChemIDplus:] synonym: "poly(styrene sulfonic acid)" RELATED [SUBMITTER:] synonym: "poly[1-(4-sulfophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polystyrene sulfonate" RELATED [ChemIDplus:] synonym: "polystyrene sulfonic acid" RELATED [SUBMITTER:] synonym: "Polystyrene sulfonic acid" RELATED [ChemIDplus:] synonym: "polystyrenesulfonic acid" RELATED [SUBMITTER:] synonym: "PSSA" RELATED [SUBMITTER:] synonym: "Tolevamer" RELATED INN [ChemIDplus:] xref: Beilstein:9385369 "Beilstein Registry Number" xref: Beilstein:9898147 "Beilstein Registry Number" xref: Beilstein:9994415 "Beilstein Registry Number" xref: ChemIDplus:28210-41-5 "CAS Registry Number" is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:53270 ! polystyrenes relationship: is_conjugate_acid_of CHEBI:53277 ! poly(styrene-4-sulfonate) [Term] id: CHEBI:53279 name: poly(sodium styrenesulfonate) def: "A polymer composed of repeating sodium ethylbenzenesulfonate units (position of substitution not specified)." [] synonym: "PSSNas" RELATED [SUBMITTER:] synonym: "sodium poly(styrene sulfonate)s" RELATED [SUBMITTER:] synonym: "sodium polystyrene sulfonate" RELATED [ChEBI:] synonym: "sodium polystyrene sulfonates" RELATED [SUBMITTER:] synonym: "sodium polystyrenesulfonates" RELATED [SUBMITTER:] xref: Beilstein:9041898 "Beilstein Registry Number" xref: Beilstein:9613947 "Beilstein Registry Number" xref: Beilstein:9613950 "Beilstein Registry Number" xref: Beilstein:9991890 "Beilstein Registry Number" is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:53270 ! polystyrenes [Term] id: CHEBI:53280 name: poly(sodium 4-styrenesulfonate) def: "A polymer composed of repeating sodium 4-ethylbenzenesulfonate units." [] synonym: "(C8H7NaO3S)n" RELATED FORMULA [ChEBI:] synonym: "Poly(sodium 4-styrenesulfonate)" EXACT [ChemIDplus:] synonym: "Poly(sodium 4-styrenesulfonic acid)" RELATED [ChemIDplus:] synonym: "Poly(sodium p-styrenesulfonate)" RELATED [ChemIDplus:] synonym: "Poly(sodium p-vinylbenzenesulfonate)" RELATED [ChemIDplus:] synonym: "Poly(sodium styrenesulfonate)" RELATED [ChemIDplus:] synonym: "poly(sodium-4-styrene sulfonate)" RELATED [SUBMITTER:] synonym: "PSSNa" RELATED [SUBMITTER:] synonym: "Sodium 4-styrenesulfonate homopolymer" RELATED [ChemIDplus:] synonym: "Sodium 4-vinylbenzenesulfonate polymer" RELATED [ChemIDplus:] synonym: "Sodium p-styrenesulfonate homopolymer" RELATED [ChemIDplus:] synonym: "Sodium polystyrene sulfonate" RELATED [ChemIDplus:] xref: Beilstein:8475478 "Beilstein Registry Number" xref: Beilstein:8539084 "Beilstein Registry Number" xref: ChemIDplus:25704-18-1 "CAS Registry Number" is_a: CHEBI:53279 ! poly(sodium styrenesulfonate) [Term] id: CHEBI:53281 name: poly(sulfone) def: "A polymer composed of repeating units connected by sulfonyl (-SO2-) linkages." [] synonym: "poly(sulfone)s" RELATED [SUBMITTER:] synonym: "polysulfone" RELATED [ChEBI:] synonym: "polysulfones" RELATED [ChEBI:] xref: Beilstein:9473672 "Beilstein Registry Number" is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53282 name: poly(ether-sulfone) def: "A polymer composed of units connected by alternating sulfonyl (-SO2-) and ether (-O-) linkages." [] synonym: "poly(ethersulfone)s" RELATED [SUBMITTER:] synonym: "polyethersulfone" RELATED [ChEBI:] synonym: "polyethersulfones" RELATED [ChEBI:] is_a: CHEBI:53281 ! poly(sulfone) [Term] id: CHEBI:53283 name: poly(thioether-sulfone) def: "A polymer composed of units connected by alternating sulfonyl (-SO2-) and thioether (-S-) linkages." [] synonym: "poly(thioether sulfone)s" RELATED [SUBMITTER:] synonym: "poly(thioethersulfone)s" RELATED [SUBMITTER:] synonym: "polythioethersulfones" RELATED [ChEBI:] is_a: CHEBI:53281 ! poly(sulfone) [Term] id: CHEBI:53284 name: polyurethane def: "A polymer composed of units connected by carbamate (-O-CO-NH-) linkages." [] synonym: "poly(carbamate)s" RELATED [SUBMITTER:] synonym: "poly(urethane)s" RELATED [SUBMITTER:] synonym: "polycarbamates" RELATED [SUBMITTER:] synonym: "polyurethanes" RELATED [ChEBI:] synonym: "PURs" RELATED [SUBMITTER:] synonym: "PUs" RELATED [SUBMITTER:] xref: Beilstein:9383964 "Beilstein Registry Number" is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53285 name: poly(vinyl benzoate) def: "A polymer composed of repeating ethylbenzoate units." [] synonym: "(C9H8O2)n" RELATED FORMULA [ChEBI:] synonym: "poly[1-(benzoyloxy)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyvinyl benzoate" RELATED [SUBMITTER:] synonym: "polyvinylbenzoate" RELATED [SUBMITTER:] synonym: "PVB" RELATED [SUBMITTER:] xref: Beilstein:10647783 "Beilstein Registry Number" xref: Beilstein:10647784 "Beilstein Registry Number" xref: Beilstein:10647785 "Beilstein Registry Number" xref: Beilstein:10647786 "Beilstein Registry Number" xref: Beilstein:10647787 "Beilstein Registry Number" xref: Beilstein:10647788 "Beilstein Registry Number" xref: Beilstein:10647789 "Beilstein Registry Number" xref: Beilstein:10647790 "Beilstein Registry Number" is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53286 name: poly(sodium 4-vinylbenzoate) def: "A polymer composed of repeating sodium 4-ethylbenzoate units." [] synonym: "(C9H7NaO2)n" RELATED FORMULA [ChEBI:] synonym: "PNaVBA" RELATED [SUBMITTER:] synonym: "poly(sodium-4-vinylbenzoate)" RELATED [SUBMITTER:] is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53287 name: poly(stearyl methacrylate) def: "A polymer composed of repeating octadecyl isobutyrate groups." [] synonym: "(C24H48O2)n" RELATED FORMULA [ChEBI:] synonym: "poly(stearylmethacrylate)" RELATED [SUBMITTER:] synonym: "polystearyl methacrylate" RELATED [SUBMITTER:] synonym: "polystearylmethacrylate" RELATED [SUBMITTER:] synonym: "poly{1-methyl-1-[(octadecyloxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "PSMA" RELATED [SUBMITTER:] is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53288 name: poly(triphenylamine) def: "A polymer composed of repeating N(Ph)3 units." [] synonym: "(C20H19N)n" RELATED FORMULA [ChEBI:] synonym: "poly(triphenyl amine)" RELATED [SUBMITTER:] synonym: "poly[1,4-phenylene(phenylimino)-1,4-phenylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polytriphenylamine" RELATED [SUBMITTER:] synonym: "PTPA" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53289 name: donepezil alt_id: CHEBI:109372 def: "Donepezil is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine." [] synonym: "2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "Donepezil" RELATED INN [ChemIDplus:] synonym: "InChI=1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ADEBPBSSDYVVLD-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:7081955 "Beilstein Registry Number" xref: ChemIDplus:120014-06-4 "CAS Registry Number" xref: DrugBank:120014-06-4 "CAS Registry Number" xref: DrugBank:DB00843 "DrugBank" xref: KEGG DRUG:120014-06-4 "CAS Registry Number" xref: KEGG DRUG:D07869 "KEGG DRUG" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:3992 ! cyclic ketone relationship: has_parent_hydride CHEBI:37910 ! indene relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:53290 name: (S)-donepezil alt_id: CHEBI:275226 def: "The (S)-enantiomer of donepezil, a centrally acting reversible acetyl cholinesterase inhibitor." [] synonym: "(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2C[C@H](CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "Donepezil" RELATED INN [ChemIDplus:] synonym: "InChI=1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADEBPBSSDYVVLD-FQEVSTJZBU" RELATED InChIKey [ChEBI:] xref: Beilstein:7081957 "Beilstein Registry Number" xref: DrugBank:DB00843 "DrugBank" is_a: CHEBI:53289 ! donepezil relationship: is_enantiomer_of CHEBI:53292 ! (R)-donepezil [Term] id: CHEBI:53291 name: 2-halophenol synonym: "Oc1ccccc1*" RELATED SMILES [ChEBI:] is_a: CHEBI:38856 ! halophenol [Term] id: CHEBI:53292 name: (R)-donepezil alt_id: CHEBI:275510 def: "The (R)-enantiomer of donepezil, a centrally acting reversible acetyl cholinesterase inhibitor." [] synonym: "(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2C[C@@H](CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "Donepezil" RELATED INN [ChemIDplus:] synonym: "InChI=1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADEBPBSSDYVVLD-HXUWFJFHBN" RELATED InChIKey [ChEBI:] xref: Beilstein:7081956 "Beilstein Registry Number" xref: DrugBank:DB00843 "DrugBank" is_a: CHEBI:53289 ! donepezil relationship: is_enantiomer_of CHEBI:53290 ! (S)-donepezil [Term] id: CHEBI:53293 name: heterocalixaromatic def: "A heteroatom-bridged calix(hetero)arene." [] synonym: "heterocalixaromatics" RELATED [ChEBI:] xref: CiteXplore:18815679 "PubMed citation" is_a: CHEBI:51197 ! calixaromatic [Term] id: CHEBI:53294 name: heteroacene def: "An acene composed of heteroatom-substituted aromatic groups." [] synonym: "heteroacenes" RELATED [ChEBI:] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:53295 name: poly(vinyltriphenylamine) def: "A polymer composed of repeating 4-ethyl triphenylamine groups." [] synonym: "(C20H17N)n" RELATED FORMULA [ChEBI:] synonym: "poly(vinyl triphenylamine)" RELATED [SUBMITTER:] synonym: "polyvinyltriphenylamine" RELATED [SUBMITTER:] synonym: "poly{1-[4-(diphenylamino)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] synonym: "PvTPA" RELATED [SUBMITTER:] is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53296 name: polythiourethane def: "A polymer composed of units connected by thiourethane (-NH-C(=S)-O-) linkages." [] synonym: "poly(thiourethane)s" RELATED [SUBMITTER:] synonym: "PTUs" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53297 name: poly(alkoxythiophene) def: "A polymer composed of repeating alkoxythiophene units." [] synonym: "alkoxy-substituted polythiophenes" RELATED [SUBMITTER:] synonym: "poly(alkoxy thiophene)" RELATED [SUBMITTER:] synonym: "poly(alkoxy thiophene)s" RELATED [SUBMITTER:] synonym: "poly(alkoxythiophene)" EXACT [SUBMITTER:] synonym: "poly(alkoxythiophene)s" RELATED [SUBMITTER:] synonym: "poly-alkoxy-thiophenes" RELATED [SUBMITTER:] synonym: "polyalkoxythiophenes" RELATED [ChEBI:] is_a: CHEBI:53222 ! polythiophene [Term] id: CHEBI:53298 name: poly(N-acryloxysuccinimide) def: "A polymer composed of repeating N-acryloxysuccinimide units." [] synonym: "(C7H7NO4)n" RELATED FORMULA [ChEBI:] synonym: "PNASI" RELATED [SUBMITTER:] synonym: "poly(1-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N-acryloxy succinimide)" RELATED [SUBMITTER:] synonym: "polyNAS" RELATED [SUBMITTER:] xref: Beilstein:10151124 "Beilstein Registry Number" xref: Beilstein:11433529 "Beilstein Registry Number" xref: Beilstein:9319779 "Beilstein Registry Number" xref: Beilstein:9475088 "Beilstein Registry Number" xref: ChemIDplus:37017-08-6 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53299 name: poly[2-(acetoacetoxy)ethyl methacrylate] def: "A polymer composed of repeating 2-(acetoacetoxy)ethyl methacrylate units." [] synonym: "(C10H14O5)n" RELATED FORMULA [ChEBI:] synonym: "PAAEM" RELATED [SUBMITTER:] synonym: "PAEMA" RELATED [SUBMITTER:] synonym: "poly(1-{[2-(acetoacetyloxy)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-(acetoacetoxy)ethyl methacrylate)" RELATED [SUBMITTER:] synonym: "poly(aaem)" RELATED [SUBMITTER:] synonym: "poly(acetoacetoxyethyl methacrylate)" RELATED [SUBMITTER:] synonym: "poly-aaem" RELATED [SUBMITTER:] synonym: "poly[2-(acetoacetoxy) ethyl methacrylate]" RELATED [SUBMITTER:] is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53300 name: poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid] def: "A polymer composed of repeating 2-methyl-2-propionamidopropane-1-sulfonic acid units." [] synonym: "(C7H13NO4S)n" RELATED FORMULA [ChEBI:] synonym: "PAMPSA" RELATED [SUBMITTER:] synonym: "Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)" RELATED [ChemIDplus:] synonym: "poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]" EXACT [SUBMITTER:] synonym: "Polyacrylamidomethylpropane sulfonic acid" RELATED [ChemIDplus:] synonym: "poly{1-[(2-methyl-1-sulfopropan-2-yl)carbamoyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10523313 "Beilstein Registry Number" xref: Beilstein:9896835 "Beilstein Registry Number" xref: ChemIDplus:27119-07-9 "CAS Registry Number" is_a: CHEBI:53656 ! polyacrylamide [Term] id: CHEBI:53301 name: poly(N-n-propylacrylamide) def: "A polymer composed of repeating (propylcarbamoyl)ethylene units." [] synonym: "(C6H11NO)n" RELATED FORMULA [ChEBI:] synonym: "PNNPAM" RELATED [SUBMITTER:] synonym: "poly[1-(propylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:11263576 "Beilstein Registry Number" xref: Beilstein:11263577 "Beilstein Registry Number" is_a: CHEBI:53656 ! polyacrylamide [Term] id: CHEBI:53302 name: poly(3-alkoxythiophene) def: "A polymer composed of repeating 3-alkoxythiophene units." [] synonym: "(C4HOSR)n" RELATED FORMULA [ChEBI:] synonym: "poly(3-alkoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(3-alkoxythiophene)s" RELATED [SUBMITTER:] is_a: CHEBI:53297 ! poly(alkoxythiophene) [Term] id: CHEBI:53303 name: poly(3-ethoxythiophene) def: "A polymer composed of repeating 3-ethoxythiophene units." [] synonym: "(C6H6OS)n" RELATED FORMULA [ChEBI:] synonym: "poly(3-ethoxy thiophene)" RELATED [SUBMITTER:] synonym: "poly(3-ethoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53302 ! poly(3-alkoxythiophene) [Term] id: CHEBI:53304 name: poly(3-methoxythiophene) def: "A polymer composed of repeating 3-methoxythiophene units." [] synonym: "(C5H4OS)n" RELATED FORMULA [ChEBI:] synonym: "poly(3-methoxy thiophene)" RELATED [SUBMITTER:] synonym: "poly(3-methoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53302 ! poly(3-alkoxythiophene) [Term] id: CHEBI:53305 name: poly(allylamine hydrochloride) def: "A polymer composed of propan-1-amine hydrochloride units." [] synonym: "(C3H8ClN)n" RELATED FORMULA [ChEBI:] synonym: "2-Propen-1-amine, hydrochloride (1:1), homopolymer" RELATED [ChemIDplus:] synonym: "2-Propen-1-amine, hydrochloride, homopolymer" RELATED [ChemIDplus:] synonym: "Allylamine, hydrochloride, homopolymer" RELATED [ChemIDplus:] synonym: "PAH" RELATED [SUBMITTER:] synonym: "poly(allylaminehydrochloride)" RELATED [SUBMITTER:] synonym: "poly(prop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8828228 "Beilstein Registry Number" xref: ChemIDplus:71550-12-4 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53306 name: poly(carboxyamide) def: "A polymer composed of repeating -NH-CO-R(COOH)- units." [] synonym: "poly(amic acid)" RELATED [ChEBI:] synonym: "poly(amic acid)s" RELATED [SUBMITTER:] synonym: "poly(carboxyamide)s" RELATED [ChEBI:] is_a: CHEBI:51953 ! polyamide [Term] id: CHEBI:53307 name: poly[iminocarbonyl(4,6-dicarboxy-1,3-phenylene)carbonyliminohexane-1,6-diyl] def: "A polymer composed of repeating 4-carbamoyl-6-(hexylcarbamoyl)isophthalic acid units." [] synonym: "(C18H24N2O6)n" RELATED FORMULA [ChEBI:] synonym: "poly[carbamoyl(4,6-dicarboxy-1,3-phenylene)carbonyliminohexane-1,6-diyl]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53306 ! poly(carboxyamide) [Term] id: CHEBI:53308 name: poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\} def: "A polymer composed of repeating (S)-2-amino-3-(2-(thiophen-3-yl)ethoxy)propanoic acid hydrochloride units." [] synonym: "(C9H12ClNO3S)n" RELATED FORMULA [ChEBI:] synonym: "poly{(1S)-1-carboxy-2-[2-(3-thienyl)ethoxy]ethanaminium chloride}" EXACT IUPAC_NAME [IUPAC:] synonym: "POWT" RELATED [SUBMITTER:] is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:53222 ! polythiophene [Term] id: CHEBI:53309 name: polyanion def: "A polymer carrying multiple negative charges." [] synonym: "polyanions" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53310 name: copolymer def: "A polymer derived from two species of monomer." [] synonym: "co-polymer" RELATED [SUBMITTER:] synonym: "co-polymers" RELATED [SUBMITTER:] synonym: "copolymers" RELATED [SUBMITTER:] is_a: CHEBI:53178 ! heteropolymer molecule [Term] id: CHEBI:53311 name: sodium alginate def: "A copolymer composed of alternating 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues." [] synonym: "(C13H18Na2O13)n" RELATED FORMULA [ChEBI:] synonym: "Algiline" RELATED [ChemIDplus:] synonym: "Algin" RELATED [ChemIDplus:] synonym: "Arcrane" RELATED [KEGG DRUG:] synonym: "Ascophyllum" RELATED [KEGG DRUG:] synonym: "Sodium Alginate" EXACT [ChemIDplus:] synonym: "Sodium alginate" EXACT [KEGG DRUG:] synonym: "Sodium polymannuronate" RELATED [ChemIDplus:] xref: Beilstein:8192365 "Beilstein Registry Number" xref: ChemIDplus:9005-38-3 "CAS Registry Number" xref: KEGG DRUG:9005-38-3 "CAS Registry Number" xref: KEGG DRUG:D03336 "KEGG DRUG" is_a: CHEBI:28808 ! mannan is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:53310 ! copolymer relationship: has_role CHEBI:50248 ! hematologic agent relationship: is_conjugate_base_of CHEBI:17548 ! alginic acid [Term] id: CHEBI:53312 name: polybenzoxazole def: "A polymer composed of units connected by benzoxazole linkages." [] synonym: "poly(benzoxazole)" RELATED [SUBMITTER:] synonym: "poly(benzoxazole)s" RELATED [SUBMITTER:] synonym: "polybenzoxazoles" RELATED [SUBMITTER:] synonym: "PSPBO" RELATED [ChEBI:] synonym: "PSPBOs" RELATED [ChEBI:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53313 name: poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene] def: "A polymer composed of repeating 6-(1,3-benzoxazol-6-yl)-2-phenyl-1,3-benzoxazole units." [] synonym: "(C22H16N2O2)n" RELATED FORMULA [ChEBI:] synonym: "poly(6,6'-bi-1,3-benzoxazole-2,2'-diyl-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53312 ! polybenzoxazole [Term] id: CHEBI:53314 name: polyfluorene def: "A polymer composed of repeating substituted or unsubstituted fluorene units." [] synonym: "poly(fluorene)s" RELATED [SUBMITTER:] synonym: "polyfluorenes" RELATED [ChEBI:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53315 name: poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide] def: "A polymer composed of repeating trimethyl(6-{2-phenyl-9-[6-(trimethylazaniumyl)hexyl]-9H-fluoren-9-yl}hexyl)azanium dibromideyl}hexyl)azanium units." [] synonym: "(C37H52Br2N2)n" RELATED FORMULA [ChEBI:] synonym: "PFP" RELATED [SUBMITTER:] synonym: "poly(9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene) dibromide" RELATED [SUBMITTER:] is_a: CHEBI:53718 ! poly(9,9'-fluorene) [Term] id: CHEBI:53316 name: poly(fluorene-2,7-diyl) def: "A polymer composed of repeating fluorene-2,7-diyl units." [] synonym: "(C13H8)n" RELATED FORMULA [ChEBI:] synonym: "poly(9H-fluorene-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53603 ! poly(2,7-fluorene) [Term] id: CHEBI:53317 name: poly(butyl acrylate) def: "A polymer composed of repeating butyl propionate units." [] synonym: "(C9H18O2)n" RELATED FORMULA [ChEBI:] synonym: "2-Propenoic acid, butyl ester, homopolymer" RELATED [ChemIDplus:] synonym: "Butyl acrylate homopolymer" RELATED [ChemIDplus:] synonym: "P(nBA)" RELATED [ChEBI:] synonym: "PBA" RELATED [SUBMITTER:] synonym: "poly(butyl acetate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(butyl acrylate)" EXACT [ChemIDplus:] synonym: "poly(butylacrylate)" RELATED [SUBMITTER:] synonym: "poly(n-butyl acrylate)" RELATED [ChEBI:] synonym: "poly(nBA)" RELATED [ChEBI:] synonym: "poly[1-(butoxycarbonyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polybutyl acrylate" RELATED [SUBMITTER:] synonym: "polybutylacrylate" RELATED [SUBMITTER:] xref: Beilstein:11019991 "Beilstein Registry Number" xref: Beilstein:11318709 "Beilstein Registry Number" xref: ChemIDplus:9003-49-0 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53318 name: polyalkenylene def: "A polymer containing exclusively alkenylene (alkene-alpha,omega-diyl) units. A polymer of the form [-CH=CH-(CH2)m-]n." [] synonym: "poly(alkenylene)" RELATED [SUBMITTER:] synonym: "poly(alkenylene)s" RELATED [SUBMITTER:] synonym: "polyalkenylenes" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53319 name: polybutadiene def: "A polymer generated from the monomer 1,3-butadiene." [] synonym: "PB" RELATED [SUBMITTER:] synonym: "PBD" RELATED [SUBMITTER:] synonym: "poly(butadiene)s" RELATED [SUBMITTER:] synonym: "polybutadienes" RELATED [SUBMITTER:] xref: Beilstein:8388552 "Beilstein Registry Number" xref: Beilstein:9116189 "Beilstein Registry Number" is_a: CHEBI:53318 ! polyalkenylene [Term] id: CHEBI:53320 name: poly(1,3-butadiene) def: "A polymer composed of repeating but-2-ene-1,4-diyl units." [] synonym: "(C4H6)n" RELATED FORMULA [ChEBI:] synonym: "1,3-Butadiene, homopolymer" RELATED [ChemIDplus:] synonym: "1,3-Butadiene, polymers" RELATED [ChemIDplus:] synonym: "1,4-Polybutadiene" RELATED [NIST Chemistry WebBook:] synonym: "Butadiene homopolymer" RELATED [ChemIDplus:] synonym: "Butadiene oligomer" RELATED [ChemIDplus:] synonym: "Butadiene polymer" RELATED [ChemIDplus:] synonym: "poly(but-2-ene-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(buta-1,3-diene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly-1,3-butadiene" RELATED [ChemIDplus:] synonym: "Polybutadiene" RELATED [ChemIDplus:] xref: Beilstein:10524702 "Beilstein Registry Number" xref: ChemIDplus:9003-17-2 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-17-2 "CAS Registry Number" is_a: CHEBI:53319 ! polybutadiene [Term] id: CHEBI:53321 name: poly(butyl methacrylate) def: "A polymer composed of repeating butyl isobutyrate units." [] synonym: "(C10H20O2)n" RELATED FORMULA [ChEBI:] synonym: "Butyl 2-methyl-2-propenoate, homopolymer" RELATED [ChemIDplus:] synonym: "Butyl methacrylate homopolymer" RELATED [ChemIDplus:] synonym: "Methacrylic acid, butyl ester homopolymer" RELATED [ChemIDplus:] synonym: "PBMA" RELATED [SUBMITTER:] synonym: "Poly(butyl methacrylate)" EXACT [ChemIDplus:] synonym: "poly(butyl methacrylate)" EXACT [NIST Chemistry WebBook:] synonym: "poly(butyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(butylmethacrylate)" RELATED [SUBMITTER:] synonym: "Poly(n-butyl methacrylate)" RELATED [ChemIDplus:] synonym: "poly[1-(butoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polybutyl methacrylate" RELATED [ChemIDplus:] synonym: "polybutylmethacrylate" RELATED [SUBMITTER:] xref: Beilstein:8757105 "Beilstein Registry Number" xref: Beilstein:8759906 "Beilstein Registry Number" xref: ChemIDplus:9003-63-8 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-63-8 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53322 name: poly(2,2'-bithiophene-5,5'-diyl) def: "A polymer composed of 2,2'-bithiophene units linked at the 5- and 5'-postions." [] synonym: "(C8H4S2)n" RELATED FORMULA [ChEBI:] synonym: "PBT" RELATED [SUBMITTER:] synonym: "PBTh" RELATED [SUBMITTER:] synonym: "poly(2,2'-bithiene-5,5'-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(bithiophene)" RELATED [ChEBI:] synonym: "polybithiophene" RELATED [SUBMITTER:] is_a: CHEBI:53222 ! polythiophene [Term] id: CHEBI:53323 name: polycation def: "A polymer carrying multiple positive charges." [] synonym: "polycations" RELATED [SUBMITTER:] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53324 name: 6-azido-6-deoxycellulose def: "A (1->4)-beta-D-glucan compound composed of repeating beta-(1->4)-linked 6-azido-6-deoxyglucose units." [] synonym: "(1->4)-6-azido-6-deoxy-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C6H9N3O5)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H29N9O13/c19-25-22-1-4-7(28)8(29)12(33)17(37-4)40-15-6(3-24-27-21)38-18(13(34)10(15)31)39-14-5(2-23-26-20)36-16(35)11(32)9(14)30/h4-18,28-35H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQZBNZOWCNPIKP-CSHPIKHBBL" RELATED InChIKey [ChEBI:] xref: Beilstein:10148389 "Beilstein Registry Number" is_a: CHEBI:28793 ! beta-D-glucan relationship: has_functional_parent CHEBI:18246 ! (1->4)-beta-D-glucan [Term] id: CHEBI:53325 name: nitrocellulose def: "A (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent." [] synonym: "Cellulose nitrate" RELATED [ChemIDplus:] synonym: "Cellulose tetranitrate" RELATED [ChemIDplus:] synonym: "Collodion" RELATED [ChemIDplus:] synonym: "InChI=1/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJWGYAHXMCUOOM-QHOUIDNNBE" RELATED InChIKey [ChEBI:] synonym: "Nitrocellulose" EXACT [ChemIDplus:] synonym: "Piroxilina" RELATED INN [ChemIDplus:] synonym: "Pyroxylin" RELATED INN [ChemIDplus:] synonym: "Pyroxyline" RELATED INN [ChemIDplus:] synonym: "Pyroxylinum" RELATED INN [ChemIDplus:] xref: Beilstein:8474559 "Beilstein Registry Number" xref: ChemIDplus:9004-70-0 "CAS Registry Number" xref: NIST Chemistry WebBook:9004-70-0 "CAS Registry Number" is_a: CHEBI:28793 ! beta-D-glucan relationship: has_functional_parent CHEBI:18246 ! (1->4)-beta-D-glucan relationship: has_role CHEBI:53337 ! tissue adhesive [Term] id: CHEBI:53326 name: 3,4-dihydroxymandelate synonym: "InChI=1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/p-1/fC8H7O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGHMISIYKIHAJW-HKLIGGQBCW" RELATED InChIKey [ChEBI:] synonym: "OC(C([O-])=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:27637 ! 3,4-dihydroxymandelic acid [Term] id: CHEBI:53327 name: tetraoxacalix[2]arene[2]triazine def: "A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by ether linkages." [] synonym: "2,8,14,20-tetraoxa-4,6,16,18,26,28-hexaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H10N6O4" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H10N6O4/c1-3-11-7-12(4-1)26-16-20-10-22-18(24-16)28-14-6-2-5-13(8-14)27-17-21-9-19-15(23-17)25-11/h1-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWFPWKRFDNNZMC-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:11621659 "Beilstein Registry Number" is_a: CHEBI:53293 ! heterocalixaromatic [Term] id: CHEBI:53328 name: tetraazacalix[2]arene[2]triazine def: "A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by amine linkages." [] synonym: "2,4,6,8,14,16,18,20,26,28-decaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14N10" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14N10/c1-3-11-7-12(4-1)24-16-20-10-22-18(28-16)26-14-6-2-5-13(8-14)25-17-21-9-19-15(23-11)27-17/h1-10H,(H2,19,21,23,25,27)(H2,20,22,24,26,28)/f/h23-26H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZWDTMBBHLIZHQ-YKMMICOTCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:53293 ! heterocalixaromatic [Term] id: CHEBI:53329 name: anthra[2,3-b]benzo[d]thiophene def: "A heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement." [] synonym: "ABT" RELATED [SUBMITTER:] synonym: "anthra[2,3-b]benzo[d]thiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthra[2,3-b]benzo[d]thiophene" EXACT [NIST Chemistry WebBook:] synonym: "c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41" RELATED SMILES [ChEBI:] synonym: "C20H12S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H12S/c1-2-6-14-10-16-12-20-18(11-15(16)9-13(14)5-1)17-7-3-4-8-19(17)21-20/h1-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=SARKSIVGGPWEIG-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:19241 "Beilstein Registry Number" is_a: CHEBI:53294 ! heteroacene [Term] id: CHEBI:53330 name: 2,9-diamino-5,7-bis(trimethylsilyl)benzo[a]pyrimido[2,1,6-cd]pyrrolizine-3,4,8-tricarbonitrile def: "An organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions." [] synonym: "4,6-diamino-1,8-bis(trimethylsilyl)-5,9c-diazacyclopenta[jk]fluorene-2,3,7-tricarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H23N7Si2" RELATED FORMULA [ChEBI:] synonym: "C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H23N7Si2/c1-30(2,3)15-7-11-16(17(26)12(15)8-23)22-28-21(27)14(10-25)18-13(9-24)20(31(4,5)6)19(11)29(18)22/h7H,26H2,1-6H3,(H2,27,28)/f/h27H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFXCJFQICVRUFT-XRJCTRHOCW" RELATED InChIKey [ChEBI:] xref: Beilstein:11537290 "Beilstein Registry Number" is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:53331 name: polyacetylene def: "A polymer prepared from substituted or unsubstituted acetylene (ethyne) units." [] synonym: "poly(acetylene)s" RELATED [SUBMITTER:] synonym: "poly(vinylene)" RELATED [ChEBI:] synonym: "polyacetylenes" RELATED [SUBMITTER:] synonym: "polyvinylene" RELATED [ChEBI:] synonym: "polyvinylenes" RELATED [ChEBI:] xref: Beilstein:9186008 "Beilstein Registry Number" is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53332 name: poly(diacetylene) def: "Polymers composed of repeating substituted or unsubstituted but-1-en-3-yne units." [] synonym: "(C4R2)n" RELATED FORMULA [ChEBI:] synonym: "poly(diacetylene)s" RELATED [SUBMITTER:] synonym: "polydiacetylene" RELATED [ChEBI:] synonym: "polydiacetylenes" RELATED [SUBMITTER:] is_a: CHEBI:53331 ! polyacetylene [Term] id: CHEBI:53333 name: poly[methyl(3,3,3-trifluoropropyl)siloxane] def: "A polymer composed of repeating methyl(3,3,3-trifluoropropyl)siloxane units." [] synonym: "(C4H7F3OSi)n" RELATED FORMULA [ChEBI:] synonym: "PMTFPS" RELATED [SUBMITTER:] synonym: "poly(3,3,3-trifluoropropyl methyl siloxane)" RELATED [SUBMITTER:] synonym: "poly(methyl(3,3,3-trifluoropropyl)-siloxane)" RELATED [SUBMITTER:] synonym: "poly(methyl(3,3,3-trifluoropropyl)siloxane)" RELATED [SUBMITTER:] synonym: "poly{[methyl(3,3,3-trifluoropropyl)silanediyl]oxy}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48140 ! silicone [Term] id: CHEBI:53334 name: poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane] def: "A copolymer composed of dimethylsiloxane and 3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane units." [] synonym: "(C2H6OSi)m.(C8H18O4Si)n" RELATED FORMULA [ChEBI:] synonym: "PDMSHEPMS" RELATED [SUBMITTER:] is_a: CHEBI:48140 ! silicone is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:533342 name: 6,7-dimethoxy-4-[(3R)-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline alt_id: CHEBI:44919 is_a: CHEBI:46778 ! pyrrolidinoquinazoline [Term] id: CHEBI:53335 name: (S)-3-hydroxy-3-methyl-2-oxopentanoic acid def: "The S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid." [] synonym: "(3S)-3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxy-3-methyl-2-oxovaleric acid" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@](C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-YPNLENDSDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:28710 ! 3-hydroxy-3-methyl-2-oxopentanoic acid relationship: is_conjugate_acid_of CHEBI:27765 ! (S)-3-hydroxy-3-methyl-2-oxopentanoate relationship: is_enantiomer_of CHEBI:34008 ! (R)-3-hydroxy-3-methyl-2-oxopentanoic acid [Term] id: CHEBI:53337 name: tissue adhesive def: "A substance used to cause adherence of tissue to tissue or tissue to non-tissue surfaces, as for prostheses." [] synonym: "tissue adhesives" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:53338 name: 3-hydroxy-3-methyl-2-oxopentanoate def: "Valerate anion substituted with hydroxy, methyl and oxo groups at the 3, 3 and 2 positions respectively; the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid." [] synonym: "3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJVOWRAWFXRESP-FNHVGDDGCA" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C04237 "KEGG COMPOUND" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:28710 ! 3-hydroxy-3-methyl-2-oxopentanoic acid [Term] id: CHEBI:53339 name: olefinic fatty acid def: "Any fatty acid containing at least one C=C double bond." [] xref: CiteXplore:832335 "PubMed citation" is_a: CHEBI:27208 ! unsaturated fatty acid [Term] id: CHEBI:53340 name: polyvanadate def: "A compound composed of linked vanadate units." [] synonym: "(O4V)n" RELATED FORMULA [ChEBI:] synonym: "polyvanadates" RELATED [SUBMITTER:] is_a: CHEBI:30528 ! vanadium oxoanion [Term] id: CHEBI:533405 name: 2',3'-didehydro-3'-deoxythymidine 5'-diphosphate alt_id: CHEBI:41822 is_a: CHEBI:27001 ! thymidine phosphate is_a: CHEBI:37037 ! pyrimidine 2'-deoxyribonucleoside 5'-diphosphate [Term] id: CHEBI:53341 name: polyhydromethylsiloxane def: "A polymer composed of repeating hydromethylsiloxane units." [] synonym: "(CH4OSi)n" RELATED FORMULA [ChEBI:] synonym: "PHMS" RELATED [SUBMITTER:] synonym: "PHMSs" RELATED [SUBMITTER:] synonym: "poly(hydromethylsiloxane)s" RELATED [SUBMITTER:] synonym: "poly[(methylsilanediyl)oxy]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyhydromethylsiloxanes" RELATED [SUBMITTER:] xref: Beilstein:11174585 "Beilstein Registry Number" is_a: CHEBI:48138 ! siloxane [Term] id: CHEBI:53342 name: poly(diallylmethylammonium chloride) def: "A polymer composed of repeating N-methyl-N-propylpropan-1-aminium chloride units." [] synonym: "(C7H16ClN)n" RELATED FORMULA [ChEBI:] synonym: "PDADMAC" RELATED [SUBMITTER:] synonym: "poly(N-allyl-N-methylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] synonym: "polydiallylmethylammonium chloride" RELATED [SUBMITTER:] is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:37997 ! homopolymer molecule is_a: CHEBI:46850 ! organoammonium salt [Term] id: CHEBI:53343 name: poly[2-(diethylamino)ethyl methacrylate] def: "A polymer composed of repeating 2-(diethylamino)ethyl isobutyrate units." [] synonym: "(C10H19NO2)n" RELATED FORMULA [ChEBI:] synonym: "2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester, homopolymer" RELATED [ChemIDplus:] synonym: "PDEAEMA" RELATED [SUBMITTER:] synonym: "poly(1-{[2-(diethylamino)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-(diethylamino)ethyl methacrylate)" RELATED [SUBMITTER:] synonym: "poly[2-(diethylamino)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:25119-82-8 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53344 name: poly(diiododiacetylene) def: "A polymer composed of repeating 1,2-diiodobut-1-en-3-yne units." [] synonym: "(C4I2)n" RELATED FORMULA [ChEBI:] synonym: "PIDA" RELATED [SUBMITTER:] synonym: "poly(1,2-diiodobut-1-en-3-yne-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "polydiiododiacetylene" RELATED [SUBMITTER:] xref: Beilstein:11421733 "Beilstein Registry Number" xref: Beilstein:11520113 "Beilstein Registry Number" is_a: CHEBI:53332 ! poly(diacetylene) [Term] id: CHEBI:53345 name: poly[2-(diisopropylamino)ethyl methacrylate] def: "A polymer composed of repeating 2-(diisopropylamino)ethyl isobutyrate units." [] synonym: "(C12H23NO2)n" RELATED FORMULA [ChEBI:] synonym: "PDPA" RELATED [SUBMITTER:] synonym: "poly(2-(diisopropylamino)ethyl methacrylate)" RELATED [SUBMITTER:] synonym: "poly(2-(diisopropylamino)ethylmethacrylate)" RELATED [SUBMITTER:] synonym: "poly[1-({2-[bis(propan-2-ylamino)]ethoxy}carbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[2-(diisopropylamino)ethylmethacrylate]" RELATED [SUBMITTER:] synonym: "poly{2-[bis(propan-2-yl)amino]ethyl methacrylate}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53346 name: poly[2-(dimethylamino)ethyl methacrylate] def: "A polymer composed of repeating 2-(dimethylamino)ethyl isobutyrate units." [] synonym: "(C8H15NO2)n" RELATED FORMULA [ChEBI:] synonym: "PDMAEMA" RELATED [SUBMITTER:] synonym: "poly(1-{[2-(dimethylamino)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-(dimethylamino)ethyl methacrylate)" RELATED [SUBMITTER:] synonym: "poly(2-(dimethylamino)ethylmethacrylate)" RELATED [SUBMITTER:] synonym: "poly[2-(dimethylamino)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[2-(dimethylamino)ethylmethacrylate]" RELATED [SUBMITTER:] xref: Beilstein:10523097 "Beilstein Registry Number" xref: Beilstein:10646703 "Beilstein Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53347 name: poly(9,9'-dioctylfluorene) def: "A polymer composed of repeating 9,9'-dioctylfluorene-2,7-diyl units." [] synonym: "(C29H40)n" RELATED FORMULA [ChEBI:] synonym: "PDOF" RELATED [SUBMITTER:] synonym: "PFO" RELATED [SUBMITTER:] synonym: "poly(9,9'-dioctyl fluorene)" RELATED [SUBMITTER:] synonym: "poly(9,9'-dioctylfluorene)" EXACT [ChEBI:] synonym: "poly(9,9-dioctyl-9H-fluorene-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10239783 "Beilstein Registry Number" is_a: CHEBI:53718 ! poly(9,9'-fluorene) [Term] id: CHEBI:53348 name: benzenesulfonate def: "Any salt of benzenesulfonic acid." [] synonym: "benzenesulfonates" RELATED [ChEBI:] is_a: CHEBI:22713 ! arenesulfonate [Term] id: CHEBI:53350 name: sodium 2,4-dinitrobenzenesulfonate def: "The sodium salt of 2,4-dinitrobenzenesulfonic acid." [] synonym: "2,4-dinitrobenzenesulfonic acid sodium salt" RELATED [ChEBI:] synonym: "[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C6H3N2NaO7S" RELATED FORMULA [ChEBI:] synonym: "DNBSO3Na" RELATED [ChEBI:] synonym: "InChI=1/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1/fC6H3N2O7S.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GSBYVRKLPCSLNV-SNXJECQVCR" RELATED InChIKey [ChEBI:] synonym: "sodium 2,4-dinitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium 2,4-dinitrobenzenesulphonate" RELATED [ChemIDplus:] xref: Beilstein:6676807 "Beilstein Registry Number" xref: ChemIDplus:885-62-1 "CAS Registry Number" xref: CiteXplore:342294 "PubMed citation" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:53069 ! 2,4-dinitrobenzenesulfonate [Term] id: CHEBI:53351 name: chromium(3+) trichloride def: "A chromium chloride with the chromium cation in the +3 oxidation state." [] synonym: "[Cl-].[Cl-].[Cl-].[Cr+3]" RELATED SMILES [ChEBI:] synonym: "Chromic chloride" RELATED [ChemIDplus:] synonym: "Chromium chloride" RELATED [ChemIDplus:] synonym: "Chromium trichloride" RELATED [ChemIDplus:] synonym: "chromium(3+) trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chromium(III) chloride" RELATED [ChemIDplus:] synonym: "Cl3Cr" RELATED FORMULA [ChEBI:] synonym: "CrCl3" RELATED [ChEBI:] synonym: "InChI=1/3ClH.Cr/h3*1H;/q;;;+3/p-3/f3Cl.Cr/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QSWDMMVNRMROPK-NHPJUWCSCN" RELATED InChIKey [ChEBI:] synonym: "Puratronic chromium chloride" RELATED [ChemIDplus:] synonym: "Trichlorochromium" RELATED [ChemIDplus:] xref: ChemIDplus:10025-73-7 "CAS Registry Number" xref: ChemIDplus:39345-92-1 "CAS Registry Number" xref: CiteXplore:1108802 "PubMed citation" xref: Gmelin:130477 "Gmelin Registry Number" xref: Gmelin:1890 "Gmelin Registry Number" xref: Gmelin:532690 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10025-73-7 "CAS Registry Number" is_a: CHEBI:53352 ! chromium chloride [Term] id: CHEBI:53352 name: chromium chloride def: "Any of the chlorides of chromium." [] synonym: "chromium chlorides" RELATED [ChEBI:] is_a: CHEBI:35407 ! chromium halide [Term] id: CHEBI:53353 name: GHB receptor agonist def: "A drug that binds to and activates gamma-hydroxybutyric acid receptors." [] synonym: "GHB receptor agonists" RELATED [ChEBI:] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:53354 name: poly(p-dioxanone) def: "A polymer composed of repeating 2-hydroxyethoxyacetyl units, obtained via ring-opening polymerisation of p-dioxanone." [] synonym: "(C4H6O3)n" RELATED FORMULA [KEGG DRUG:] synonym: "poly(1,4-dioxane-2-one)" RELATED [SUBMITTER:] synonym: "Poly(oxy(1-oxo-1,2-ethanediyl)oxy-1,2-ethanediyl)" RELATED [ChemIDplus:] synonym: "Poly(oxycarbonylmethyleneoxyethylene)" RELATED [ChemIDplus:] synonym: "Polydioxanone" RELATED [ChemIDplus:] synonym: "PPDO" RELATED [SUBMITTER:] synonym: "PPDX" RELATED [SUBMITTER:] xref: Beilstein:9475023 "Beilstein Registry Number" xref: Beilstein:9475032 "Beilstein Registry Number" xref: Beilstein:9755168 "Beilstein Registry Number" xref: ChemIDplus:31621-87-1 "CAS Registry Number" xref: KEGG DRUG:31621-87-1 "CAS Registry Number" xref: KEGG DRUG:D05552 "KEGG DRUG" is_a: CHEBI:26178 ! polyester is_a: CHEBI:53223 ! poly(ether) [Term] id: CHEBI:53355 name: poly(diallyldimethylammonium chloride) def: "A polymer composed of repeating N,N-dimethyl-N-propylpropan-1-aminium chloride units." [] synonym: "(C8H18ClN)n" RELATED FORMULA [ChEBI:] synonym: "2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer" RELATED [ChemIDplus:] synonym: "PDAC" RELATED [SUBMITTER:] synonym: "PDADMA" RELATED [SUBMITTER:] synonym: "PDADMAC" RELATED [SUBMITTER:] synonym: "PDDA" RELATED [SUBMITTER:] synonym: "poly(N-allyl-N,N-dimethylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:] synonym: "Polydiallydimethylammonium chloride" RELATED [ChemIDplus:] synonym: "polydiallyldimethylammonium chloride" RELATED [SUBMITTER:] xref: Beilstein:10788913 "Beilstein Registry Number" xref: Beilstein:8828429 "Beilstein Registry Number" xref: ChemIDplus:28301-34-0 "CAS Registry Number" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53356 name: poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene] def: "A polymer composed of repeating 2,5-bis(cholestanoxy)-1,4-phenylenevinylene units." [] synonym: "(C64H104O2)n" RELATED FORMULA [ChEBI:] synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylene vinylene)" RELATED [SUBMITTER:] synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylenevinylene)" RELATED [SUBMITTER:] synonym: "poly(BCHA-PPV)" RELATED [SUBMITTER:] synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylene vinylene]" RELATED [SUBMITTER:] synonym: "poly[{2,5-bis[(3beta,5alpha)-cholestan-3-yloxy]-1,4-phenylene}ethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53260 ! poly(phenylenevinylene) [Term] id: CHEBI:53357 name: poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene] def: "A polymer composed of repeating 1-((2-ethylhexyl)oxy)-4-methoxy-2-vinylbenzene units." [] synonym: "(C17H24O2)n" RELATED FORMULA [ChEBI:] synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylen evinylene)" RELATED [SUBMITTER:] synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene)" RELATED [SUBMITTER:] synonym: "poly(MEH-PPV)" RELATED [SUBMITTER:] synonym: "poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylene vinylene]" RELATED [SUBMITTER:] synonym: "poly[{2-[(2-ethylhexyl)oxy]-5-methoxy-1,4-phenylene}ethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53260 ! poly(phenylenevinylene) [Term] id: CHEBI:53358 name: poly(ethylethylene) def: "A polymer composed of repeating butane-1,2-diyl units." [] synonym: "(C4H8)n" RELATED FORMULA [ChEBI:] synonym: "1-Butene, homopolymer" RELATED [ChemIDplus:] synonym: "PEE" RELATED [SUBMITTER:] synonym: "Poly(1-butene)" RELATED [ChemIDplus:] synonym: "poly(1-ethylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(but-1-ene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(ethyl ethylene)" RELATED [SUBMITTER:] synonym: "Poly-alpha-butylene" RELATED [ChemIDplus:] synonym: "Polybutene" RELATED [ChemIDplus:] synonym: "Polybutylene" RELATED [NIST Chemistry WebBook:] synonym: "polyethyl ethylene" RELATED [SUBMITTER:] synonym: "polyethylethylene" RELATED [SUBMITTER:] xref: Beilstein:9993215 "Beilstein Registry Number" xref: ChemIDplus:9003-28-5 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-28-5 "CAS Registry Number" is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53359 name: poly(ethyl ethoxyethylene phosphate) def: "A polymer composed of repeating ethyl (2-hydroxyethyl) phosphonate units." [] synonym: "(C4H9O4P)n" RELATED FORMULA [ChEBI:] synonym: "PEEP" RELATED [SUBMITTER:] synonym: "poly(ethylethylene phosphate)" RELATED [SUBMITTER:] synonym: "poly(ethylethylenephosphate)" RELATED [SUBMITTER:] synonym: "poly[(ethoxyphosphoryl)oxyethyleneoxy]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyethyl ethylene phosphate" RELATED [SUBMITTER:] synonym: "polyethylethylene phosphate" RELATED [SUBMITTER:] synonym: "polyethylethylenephosphate" RELATED [SUBMITTER:] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53360 name: poly(ethylene glycol) methyl ether methacrylate def: "A poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a methyl group at the omega-terminus." [] synonym: "alpha-(methacryloyloxy)-omega-methylpoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H12O3/c1-6(2)7(8)10-5-4-9-3/h1,4-5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YXYJVFYWCLAXHO-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "PEG-MEM" RELATED [SUBMITTER:] synonym: "PEGMEM" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol)methyl ether methacrylate" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol)methylether methacrylate" RELATED [SUBMITTER:] xref: Beilstein:9993734 "Beilstein Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:53361 name: poly(ethoxyethyl acrylate) def: "A polymer composed of repeating ethoxyethyl propionate units." [] synonym: "PEEA" RELATED [SUBMITTER:] synonym: "poly(ethoxyethylacrylate)" RELATED [SUBMITTER:] synonym: "polyethoxyethyl acrylate" RELATED [SUBMITTER:] synonym: "polyethoxyethylacrylate" RELATED [SUBMITTER:] is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53362 name: poly(1-ethoxyethyl acrylate) def: "A polymer composed of repeating 1-ethoxyethyl propionate units." [] synonym: "(C7H12O3)n" RELATED FORMULA [ChEBI:] synonym: "poly(1-ethoxyethyl acrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1-ethoxyethylacrylate)" RELATED [SUBMITTER:] synonym: "poly{1-[(1-ethoxyethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10239767 "Beilstein Registry Number" is_a: CHEBI:53361 ! poly(ethoxyethyl acrylate) [Term] id: CHEBI:53363 name: poly(2-ethoxyethyl acrylate) def: "A polymer composed of repeating 2-ethoxyethyl propionate units." [] synonym: "(C9H18O3)n" RELATED FORMULA [ChEBI:] synonym: "poly(2-ethoxyethyl acrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-ethoxyethylacrylate)" RELATED [SUBMITTER:] synonym: "poly{1-[(2-ethoxyethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53361 ! poly(ethoxyethyl acrylate) [Term] id: CHEBI:53364 name: polyarylene def: "Polymers composed exclusively of repeating arylene or heteroarylene units." [] synonym: "poly(arene)" RELATED [SUBMITTER:] synonym: "poly(arene)s" RELATED [SUBMITTER:] synonym: "poly(arylene)" RELATED [SUBMITTER:] synonym: "poly(arylene)s" RELATED [SUBMITTER:] synonym: "polyarene" RELATED [SUBMITTER:] synonym: "polyarenes" RELATED [SUBMITTER:] synonym: "polyarylenes" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53365 name: polynaphthalene def: "Polymers composed of repeating substituted or unsubstituted naphthalene units." [] synonym: "poly(naphthalene)s" RELATED [SUBMITTER:] synonym: "polynaphthalenes" RELATED [SUBMITTER:] is_a: CHEBI:53364 ! polyarylene [Term] id: CHEBI:53366 name: poly(naphthalene-1,4-diyl) def: "A polymer composed of repeating naphthalene-1,4-diyl units." [] synonym: "(C10H6)n" RELATED FORMULA [ChEBI:] synonym: "polynaphthalene-1,4-diyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53365 ! polynaphthalene [Term] id: CHEBI:53367 name: 1-benzyl-2-chloromethylimidazole hydrochloride def: "The hydrochloride salt of 1-benzyl-2-chloromethylimidazole." [] synonym: "1-benzyl-2-(chloromethyl)-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].ClCc1nccn1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C11H11ClN2.HCl" RELATED FORMULA [ChEBI:] synonym: "C11H12Cl2N2" RELATED FORMULA [ChEBI:] synonym: "chlormethylimidazoline HCl" RELATED [ChEBI:] synonym: "InChI=1/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H/fC11H11ClN2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOOCHXMDSFPOGL-PSBNESKPCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3723578 "Beilstein Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:53432 ! 1-benzyl-2-chloromethylimidazole [Term] id: CHEBI:53368 name: ionic polymer def: "A polymer containing ionic groups." [] synonym: "polyionic macromolecule" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53369 name: polyelectrolyte def: "A polymer containing a group that will dissociate in aqueous solution, making the polymer charged." [] synonym: "poly(electrolyte)" RELATED [SUBMITTER:] synonym: "poly(electrolyte)s" RELATED [SUBMITTER:] synonym: "polyelectrolytes" RELATED [SUBMITTER:] is_a: CHEBI:53368 ! ionic polymer [Term] id: CHEBI:5337 name: (1E,4E)-germacrene B alt_id: CHEBI:544759 def: "A germacrene B that has formula C15H24." [] synonym: "(1E,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(E,E)-germacra-1(10),4,7(11)-triene" RELATED [NIST Chemistry WebBook:] synonym: "1,5-dimethyl-8-(1-methylethylidene)-1,5-cyclodecadiene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC\\C(C)=C\\CC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "germacra-1(10),4,7(11)-triene" RELATED [NIST Chemistry WebBook:] synonym: "Germacrene B" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=GXEGJTGWYVZSNR-SJRHNVSNBR" RELATED InChIKey [ChEBI:] xref: Beilstein:2207171 "Beilstein Registry Number" xref: ChemIDplus:15423-57-1 "CAS Registry Number" xref: Gmelin:331381 "Gmelin Registry Number" xref: KEGG COMPOUND:15423-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C09672 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103090007 "LIPID MAPS instance" xref: NIST Chemistry WebBook:15423-57-1 "CAS Registry Number" is_a: CHEBI:49314 ! germacrene B [Term] id: CHEBI:53370 name: poly[4-(4-benzoylphenoxy)phenol] def: "A polymer composed of 4-(4-benzoylphenoxy)phenol units." [] synonym: "(C21H18O3)n" RELATED FORMULA [ChEBI:] synonym: "PEEK" RELATED [SUBMITTER:] synonym: "poly ether ether ketone" RELATED [SUBMITTER:] synonym: "poly(ether ether ketone)" RELATED [SUBMITTER:] synonym: "poly(oxy-1,4-phenylenemethylene-1,4-phenylenecarbonyl-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyether ether ketone" RELATED [SUBMITTER:] is_a: CHEBI:53223 ! poly(ether) [Term] id: CHEBI:53371 name: omega-hydroxypoly(furan-2,5-diylmethylene) def: "A polymer composed of repeating 2-methylfuran units and terminated with a hydroxy group at the methylene end." [] synonym: "H(C5H4O)nHO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPFVYQJUAUNWIW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "omega-hydroxypoly(furan-2,5-diylmethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "PFA" RELATED [SUBMITTER:] synonym: "PFFA" RELATED [SUBMITTER:] synonym: "poly(furfuryl alcohol)" RELATED [ChEBI:] synonym: "poly(furfurylalcohol)" RELATED [SUBMITTER:] synonym: "poly-furfuryl alcohol" RELATED [SUBMITTER:] synonym: "polyfurfuryl alcohol" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53372 name: poly(galactose) def: "A polymer composed of repeating 1,6-linked hexane-1,2,3,4,5,6-hexol units." [] synonym: "(C6H12O6)n" RELATED FORMULA [ChEBI:] synonym: "polygalactose" RELATED [SUBMITTER:] xref: Beilstein:10333888 "Beilstein Registry Number" xref: Beilstein:10333889 "Beilstein Registry Number" is_a: CHEBI:37997 ! homopolymer molecule is_a: CHEBI:53223 ! poly(ether) [Term] id: CHEBI:53373 name: gamma-poly(glutamic acid) def: "A polymer composed of repeating 2-amino-5-oxopentanoic acid units." [] synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:] synonym: "PLG" RELATED [SUBMITTER:] synonym: "poly(glutamic acid)" RELATED [ChEBI:] synonym: "poly(glutamicacid)" RELATED [SUBMITTER:] synonym: "polyglutamic acid" RELATED [SUBMITTER:] synonym: "polyglutamicacid" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule is_a: CHEBI:53224 ! poly(amide) relationship: is_conjugate_acid_of CHEBI:53376 ! gamma-poly(glutamate) [Term] id: CHEBI:53374 name: gamma-poly(L-glutamic acid) def: "A polymer composed of repeating gamma-linked L-glutamyl units." [] synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:] synonym: "alpha-L-Glutamic acid polymer" RELATED [ChemIDplus:] synonym: "Glutamic acid polymer" RELATED [ChemIDplus:] synonym: "PLGA" RELATED [SUBMITTER:] synonym: "Poly(alpha-L-glutamic acid)" RELATED [ChemIDplus:] synonym: "poly(L-glutamic acid)" RELATED [ChEBI:] synonym: "poly(L-glutamicacid)" RELATED [SUBMITTER:] synonym: "Poly-L-glutamate" RELATED [ChemIDplus:] synonym: "Polyglutamic acid" RELATED [ChemIDplus:] xref: ChemIDplus:25513-46-6 "CAS Registry Number" is_a: CHEBI:53373 ! gamma-poly(glutamic acid) relationship: is_enantiomer_of CHEBI:53375 ! gamma-poly(D-glutamic acid) [Term] id: CHEBI:53375 name: gamma-poly(D-glutamic acid) def: "A polymer composed of repeating (R)-2-amino-5-oxopentanoic acid units." [] synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:] synonym: "PDGA" RELATED [SUBMITTER:] synonym: "poly(D-glutamicacid)" RELATED [SUBMITTER:] xref: Beilstein:8539656 "Beilstein Registry Number" is_a: CHEBI:53373 ! gamma-poly(glutamic acid) relationship: is_enantiomer_of CHEBI:53374 ! gamma-poly(L-glutamic acid) [Term] id: CHEBI:53376 name: gamma-poly(glutamate) def: "A polymer composed of repeating 2-amino-5-oxopentanoate units." [] synonym: "(C5H6NO3)n" RELATED FORMULA [ChEBI:] synonym: "poly(glutamate)" RELATED [ChEBI:] synonym: "polyglutamate" RELATED [SUBMITTER:] is_a: CHEBI:53224 ! poly(amide) is_a: CHEBI:53368 ! ionic polymer relationship: is_conjugate_base_of CHEBI:53373 ! gamma-poly(glutamic acid) [Term] id: CHEBI:53377 name: poly(glycerol 1-O-monomethacrylate) def: "A polymer composed of repeating 1,2-dihydroxyethyl 2-methylpropanoate units." [] synonym: "(C6H10O4)n" RELATED FORMULA [ChEBI:] synonym: "PGMA" RELATED [SUBMITTER:] synonym: "poly(1,2-dihydroxyethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(glycerol monomethacrylate)" RELATED [ChEBI:] synonym: "poly(glycerolmonomethacrylate)" RELATED [SUBMITTER:] synonym: "polyglycerol monomethacrylate" RELATED [SUBMITTER:] synonym: "Polyglycerylmethacrylate" RELATED [ChemIDplus:] synonym: "poly{1-[(1,2-dihydroxyethoxy)carbonyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:28474-30-8 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53378 name: poly(ethylene glycol dimethacrylate) def: "A poly(ethylene glycol) compound terminated with methacrylate groups." [] synonym: "alpha-(methacryloyloxy)-omega-methacryloylpoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylene glycol dimethacrylate homopolymer" RELATED [ChemIDplus:] synonym: "InChI=1/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=STVZJERGLQHEKB-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "PEG-DMA" RELATED [SUBMITTER:] synonym: "poly (ethylene glycol) dimethacrylate" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol dimethacrylate)" EXACT [SUBMITTER:] synonym: "Poly(ethylene glycol dimethacrylate)" EXACT [ChemIDplus:] synonym: "poly(ethylene glycol) dimethacrylate" RELATED [SUBMITTER:] synonym: "poly(ethyleneglycol dimethacrylate)" RELATED [SUBMITTER:] synonym: "polyethylene glycol dimethacrylate" RELATED [SUBMITTER:] xref: Beilstein:10521313 "Beilstein Registry Number" xref: Beilstein:10521315 "Beilstein Registry Number" xref: Beilstein:9253557 "Beilstein Registry Number" xref: ChemIDplus:25721-76-0 "CAS Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:53379 name: poly(ethylene glycol diacrylate) def: "A poly(ethylene glycol) compound terminated with acrylate groups." [] synonym: "alpha-(acryloyloxy)-omega-acryloylpoly(ethyleneoxy)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H10O4/c1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KUDUQBURMYMBIJ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "PEG-DA" RELATED [SUBMITTER:] synonym: "poly(ethyleneglycol diacrylate)" RELATED [SUBMITTER:] synonym: "poly(ethyleneglycol) diacrylate" RELATED [SUBMITTER:] synonym: "poly(ethyleneglycoldiacrylate)" RELATED [SUBMITTER:] synonym: "polyethyleneglycol diacrylate" RELATED [SUBMITTER:] xref: Beilstein:9253556 "Beilstein Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:53380 name: polyglycidol def: "A polymer composed of repeating propane-1,2-diol units." [] synonym: "(C3H6O2)n" RELATED FORMULA [ChEBI:] synonym: "Oxiranemethanol homopolymer" RELATED [ChemIDplus:] synonym: "PGLD" RELATED [SUBMITTER:] synonym: "poly(glycidol)" RELATED [SUBMITTER:] synonym: "Polyglycidol" EXACT [ChemIDplus:] synonym: "poly{[1-(hydroxymethyl)ethylene]oxy}" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:25722-70-7 "CAS Registry Number" is_a: CHEBI:53223 ! poly(ether) [Term] id: CHEBI:53381 name: poly(hexafluorobutyl methacrylamide) def: "A polymer composed of repeating N-(1,1,2,2,3,3-hexafluorobutyl)-2-methylpropanamide units." [] synonym: "(C8H9F6NO)n" RELATED FORMULA [ChEBI:] synonym: "PHFBMA" RELATED [SUBMITTER:] synonym: "poly(hexafluorobutylmethacrylamide)" RELATED [SUBMITTER:] synonym: "poly[N-(1,1,2,2,3,3-hexafluorobutyl)-2-methylacrylamide]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyhexafluorobutyl methacrylamide" RELATED [SUBMITTER:] synonym: "poly{1-[(1,1,2,2,3,3-hexafluorobutyl)carbamoyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53656 ! polyacrylamide [Term] id: CHEBI:53382 name: poly(2-ethylhexyl methacrylate) def: "A polymer composed of repeating 2-ethylhexyl 2-methylpropanoate units." [] synonym: "(C12H22O2)n" RELATED FORMULA [ChEBI:] synonym: "2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester, homopolymer" RELATED [ChemIDplus:] synonym: "PHEMA" RELATED [SUBMITTER:] synonym: "poly(1-{[(2-ethylhexyl)oxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(2-ethylhexyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(hexyl ethylmethacrylate)" RELATED [SUBMITTER:] synonym: "poly(hexylethylmethacrylate)" RELATED [SUBMITTER:] synonym: "polyhexyl ethyl methacrylate" RELATED [SUBMITTER:] xref: Beilstein:11087876 "Beilstein Registry Number" xref: ChemIDplus:25719-51-1 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53383 name: polyglycine def: "A polymer composed of repeating substituted or unsubstituted glycine units connected via amide linkages." [] synonym: "poly(glycine)s" RELATED [SUBMITTER:] synonym: "polyglycines" RELATED [SUBMITTER:] is_a: CHEBI:53224 ! poly(amide) [Term] id: CHEBI:53384 name: poly(glycine) def: "A polymer composed of repeating glycine units connected via amide linkages." [] synonym: "(C2H3NO)n" RELATED FORMULA [ChEBI:] synonym: "poly[imino(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyglycine" RELATED [ChemIDplus:] xref: Beilstein:9039732 "Beilstein Registry Number" xref: Beilstein:9116052 "Beilstein Registry Number" xref: ChemIDplus:25718-94-9 "CAS Registry Number" is_a: CHEBI:53383 ! polyglycine [Term] id: CHEBI:53385 name: poly(n-hexyl isocyanate) def: "A polymer composed of repeating N-hexylformamide units." [] synonym: "(C9H19NO)n" RELATED FORMULA [ChEBI:] synonym: "PHIC" RELATED [SUBMITTER:] synonym: "poly(n-hexylisocyanate)" RELATED [SUBMITTER:] is_a: CHEBI:53224 ! poly(amide) [Term] id: CHEBI:53386 name: poly(3-hexylthiophene-2,5-diyl) def: "A polymer composed of repeating 3-hexylthiophene units." [] synonym: "(C10H14S)n" RELATED FORMULA [ChEBI:] synonym: "P3HT" RELATED [SUBMITTER:] synonym: "poly(3-hexyl thiophene)" RELATED [SUBMITTER:] synonym: "poly(3-hexylthiene-2,5-diyl)" RELATED [ChEBI:] synonym: "poly(3-hexylthiophene)" RELATED [SUBMITTER:] synonym: "poly-3-hexylthiophene" RELATED [SUBMITTER:] xref: Beilstein:8828732 "Beilstein Registry Number" is_a: CHEBI:53602 ! poly(2,5-thiophene) [Term] id: CHEBI:53387 name: poly(hydroxyalkanoate) def: "A polymer composed of repeating hydroxyalkanoyl units." [] synonym: "PHAs" RELATED [SUBMITTER:] synonym: "poly(hydroxyalkanoate)s" RELATED [SUBMITTER:] synonym: "polyhydroxyalkanoate" RELATED [SUBMITTER:] synonym: "polyhydroxyalkanoates" RELATED [SUBMITTER:] is_a: CHEBI:26178 ! polyester [Term] id: CHEBI:53388 name: poly(hydroxybutyrate) def: "A polymer composed of repeating hydroxybutyryl units." [] synonym: "PHB" RELATED [SUBMITTER:] synonym: "PHBs" RELATED [SUBMITTER:] synonym: "poly(hydroxy butyrate)" RELATED [SUBMITTER:] synonym: "poly(hydroxy butyrate)s" RELATED [SUBMITTER:] synonym: "poly(hydroxybutyrate)s" RELATED [SUBMITTER:] synonym: "polyhydroxy butyrate" RELATED [SUBMITTER:] synonym: "polyhydroxy butyrates" RELATED [SUBMITTER:] synonym: "polyhydroxybutyrate" RELATED [SUBMITTER:] synonym: "polyhydroxybutyrates" RELATED [SUBMITTER:] is_a: CHEBI:53387 ! poly(hydroxyalkanoate) [Term] id: CHEBI:53389 name: poly(3-hydroxybutyrate) def: "A polymer composed of repeating 3-hydroxybutyryl units." [] synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:] synonym: "3-Hydroxybutanoic acid homopolymer" RELATED [ChemIDplus:] synonym: "P3HB" RELATED [SUBMITTER:] synonym: "poly(3-hydroxy butyrate)" RELATED [SUBMITTER:] synonym: "Poly(3-hydroxybutyrate)" EXACT [ChemIDplus:] synonym: "poly-3-hydroxy butyrate" RELATED [SUBMITTER:] synonym: "poly-3-hydroxybutyrate" RELATED [SUBMITTER:] synonym: "Poly-beta-hydroxybutyrate" RELATED [ChemIDplus:] synonym: "poly[oxy(1-methyl-3-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8196127 "Beilstein Registry Number" xref: Beilstein:8477473 "Beilstein Registry Number" xref: Beilstein:8675352 "Beilstein Registry Number" xref: ChemIDplus:26063-00-3 "CAS Registry Number" is_a: CHEBI:53388 ! poly(hydroxybutyrate) [Term] id: CHEBI:53390 name: poly(hydroxyvalerate) def: "A polymer composed of repeating hydroxypentanoyl units." [] synonym: "PHV" RELATED [SUBMITTER:] synonym: "PHVs" RELATED [SUBMITTER:] synonym: "poly(hydroxypentanoate)" RELATED [SUBMITTER:] synonym: "poly(hydroxypentanoate)s" RELATED [SUBMITTER:] synonym: "poly(hydroxyvalerate)s" RELATED [SUBMITTER:] synonym: "polyhydroxypentanoate" RELATED [SUBMITTER:] synonym: "polyhydroxypentanoates" RELATED [SUBMITTER:] synonym: "polyhydroxyvalerate" RELATED [SUBMITTER:] synonym: "polyhydroxyvalerates" RELATED [SUBMITTER:] is_a: CHEBI:53387 ! poly(hydroxyalkanoate) [Term] id: CHEBI:533909 name: [(2S,5R)-5-(thymin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate alt_id: CHEBI:41735 is_a: CHEBI:24129 ! furans is_a: CHEBI:48208 ! nucleoside monophosphate analogue [Term] id: CHEBI:53391 name: poly(3-hydroxyvalerate) def: "A polymer composed of repeating 3-hydroxypentanoyl units." [] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] synonym: "poly(3-hydroxy valerate)" RELATED [SUBMITTER:] synonym: "poly[oxy(1-ethyl-3-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:83120-66-5 "CAS Registry Number" is_a: CHEBI:53390 ! poly(hydroxyvalerate) [Term] id: CHEBI:53392 name: poly(5-hydroxyvalerate) def: "A polymer composed of repeating 5-hydroxypentanoyl units." [] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] synonym: "poly(1-hydroxy valerate)" RELATED [SUBMITTER:] synonym: "poly(1-hydroxyvalerate)" RELATED [SUBMITTER:] synonym: "poly(5-hydroxy valerate)" RELATED [SUBMITTER:] synonym: "poly[oxy(1-oxopentane-1,5-diyl)]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53390 ! poly(hydroxyvalerate) [Term] id: CHEBI:53393 name: heteropolyacid def: "A compound composed of hydrogen and oxygen with certain metals (W, Mo, V) and non-metals (Si, P, As)." [] synonym: "heteropoly acid" RELATED [SUBMITTER:] synonym: "heteropoly acids" RELATED [SUBMITTER:] synonym: "heteropolyacids" RELATED [SUBMITTER:] synonym: "HPA" RELATED [SUBMITTER:] synonym: "HPAs" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:53394 name: phosphotungstic acid def: "A heteropolyacid with the formula H3PW12O40." [] synonym: "12-phosphotungstic acid" RELATED [SUBMITTER:] synonym: "12-tungstophosphoric acid" RELATED [SUBMITTER:] synonym: "12-Wolframophosphoric acid" RELATED [ChemIDplus:] synonym: "dodecatungstophosphoric acid" RELATED [SUBMITTER:] synonym: "H3O40PW12" RELATED FORMULA [ChEBI:] synonym: "PTA" RELATED [SUBMITTER:] synonym: "TPA" RELATED [SUBMITTER:] synonym: "tungstophosphoric acid" RELATED [SUBMITTER:] xref: ChemIDplus:12067-99-1 "CAS Registry Number" xref: ChemIDplus:1343-93-7 "CAS Registry Number" xref: Gmelin:19286 "Gmelin Registry Number" xref: Gmelin:2083699 "Gmelin Registry Number" xref: Gmelin:9735 "Gmelin Registry Number" is_a: CHEBI:35233 ! tungsten coordination entity is_a: CHEBI:53393 ! heteropolyacid [Term] id: CHEBI:53396 name: poly(methylstyrene) def: "A polymer composed of repeating methyl substituted ethylbenzene units (the methyl group may be on either the chain or the benzene ring)." [] synonym: "PMS" RELATED [SUBMITTER:] synonym: "PMSs" RELATED [SUBMITTER:] synonym: "poly(methylstyrene)s" RELATED [SUBMITTER:] synonym: "polymethylstyrene" RELATED [SUBMITTER:] synonym: "polymethylstyrenes" RELATED [SUBMITTER:] is_a: CHEBI:53270 ! polystyrenes [Term] id: CHEBI:53397 name: poly(4-methylstyrene) def: "A polymer composed of repeating 1-ethyl-4-methylbenzene units." [] synonym: "(C9H10)n" RELATED FORMULA [ChEBI:] synonym: "poly(1-methyl-4-ethenylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(4-methyl styrene)" RELATED [SUBMITTER:] synonym: "poly(p-methyl styrene)" RELATED [SUBMITTER:] synonym: "poly(p-methylstyrene)" RELATED [SUBMITTER:] synonym: "poly[1-(4-methylphenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8402263 "Beilstein Registry Number" xref: Beilstein:9383577 "Beilstein Registry Number" is_a: CHEBI:53396 ! poly(methylstyrene) [Term] id: CHEBI:53398 name: poly(4-azidomethylstyrene) def: "A polymer composed of repeating 1-(azidomethyl)-4-ethylbenzene units." [] synonym: "(C9H9N3)n" RELATED FORMULA [ChEBI:] synonym: "poly(4-azidomethyl styrene)" RELATED [SUBMITTER:] synonym: "poly[1-(azidomethyl)-4-ethenylbenzene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly{1-[4-(azidomethyl)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22680 ! azides is_a: CHEBI:53270 ! polystyrenes [Term] id: CHEBI:53399 name: poly(4-chloromethlystyrene) def: "A polymer composed of repeating 1-(chloromethyl)-4-ethylbenzene units." [] synonym: "(C9H9Cl)n" RELATED FORMULA [ChEBI:] synonym: "poly(4-chloromethyl styrene)" RELATED [SUBMITTER:] synonym: "poly(p-chloromethyl styrene)" RELATED [SUBMITTER:] synonym: "poly(p-chloromethylstyrene)" RELATED [SUBMITTER:] synonym: "poly[1-(chloromethyl)-4-vinylbenzene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly{1-[4-(chloromethyl)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:53270 ! polystyrenes [Term] id: CHEBI:534 name: 1,4-bis(2-ethylhexyl) sulfosuccinate is_a: CHEBI:36181 ! succinate ester is_a: CHEBI:47901 ! alkanesulfonic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid [Term] id: CHEBI:53401 name: poly(melamine) def: "A polymer composed of repeating 1,3,5-triazine-2,4,6-triamine units." [] synonym: "(C3H4N6)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,3,5-triazine-2,4,6-triamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[imino(6-amino-1,3,5-triazine-2,4-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "polymelamine" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53402 name: poly[2-(methacryloxy)ethyl phosphorylcholine] def: "A polymer composed of repeating trimethyl({2-[({2-[(2-methylpropanoyl)oxy]ethyl} phosphonato)oxy]ethyl})azanium units." [] synonym: "(C11H22NO6P)n" RELATED FORMULA [ChEBI:] synonym: "PMPC" RELATED [SUBMITTER:] synonym: "poly(2-methacryloxyethyl phosphorylcholine)" RELATED [SUBMITTER:] synonym: "poly(PMPC)" RELATED [SUBMITTER:] synonym: "poly[1-(10,10-dimethyl-6,6-dioxido-2,5,7-trioxa-10-azonia-6lambda(5)-phosphaundecan-1-oyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[2-(methacryloyloxy)ethyl 2-(trimethylammonio)ethyl phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyPMPC" RELATED [SUBMITTER:] is_a: CHEBI:51134 ! acrylic polymer is_a: CHEBI:53368 ! ionic polymer [Term] id: CHEBI:53403 name: poly(menthide) def: "A polymer composed of repeating (3R,6S)-6-hydroxy-3,7-dimethyloctanoyl units." [] synonym: "(C10H18O2)n" RELATED FORMULA [ChEBI:] synonym: "poly[(3R,6S)-6-hydroxy-3,7-dimethyloctanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "polymenthide" RELATED [SUBMITTER:] synonym: "poly{oxy[(1S,4R)-1-isopropyl-4-methyl-6-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26178 ! polyester is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53404 name: poly(alkylene vinylene) def: "A polymer with the general formula (-CR2-CR=C(R)CR2-)n where R=H or an alkyl group." [] synonym: "polyalkylene vinylene" RELATED [ChEBI:] synonym: "polyalkylene vinylenes" RELATED [SUBMITTER:] synonym: "polyalkylenevinylene" RELATED [SUBMITTER:] synonym: "polyalkylenevinylenes" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53405 name: poly(isoprene) def: "A polymer composed of repeating 2-methylbut-2-ene units." [] synonym: "(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "Natural rubber" RELATED [ChemIDplus:] synonym: "poly(1-methylbut-1-ene-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(isoprene)s" RELATED [SUBMITTER:] synonym: "Polyisoprene" RELATED [ChemIDplus:] synonym: "polyisoprene" EXACT IUPAC_NAME [IUPAC:] synonym: "polyisoprenes" RELATED [ChEBI:] synonym: "Rubber" RELATED [ChemIDplus:] xref: Beilstein:8387995 "Beilstein Registry Number" xref: Beilstein:9546571 "Beilstein Registry Number" xref: ChemIDplus:9006-04-6 "CAS Registry Number" is_a: CHEBI:53404 ! poly(alkylene vinylene) [Term] id: CHEBI:53406 name: cis-1,4-polyisoprene def: "A polymer composed of repeating cis-2-methylbut-2-ene units." [] synonym: "(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "poly(isoprene)" RELATED [SUBMITTER:] synonym: "poly[(2Z)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10767314 "Beilstein Registry Number" is_a: CHEBI:53405 ! poly(isoprene) [Term] id: CHEBI:53407 name: poly(lactic acid) def: "A polymer composed of repeating 2-hydroxypropanoyl units." [] synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:] synonym: "PLA" RELATED [SUBMITTER:] synonym: "PLac" RELATED [ChEBI:] synonym: "PLAs" RELATED [SUBMITTER:] synonym: "Polactide" RELATED [ChemIDplus:] synonym: "poly(2-hydroxypropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(lactic acid)s" RELATED [SUBMITTER:] synonym: "poly[oxy(1-methyl-2-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polylactic acid" RELATED [ChemIDplus:] synonym: "polylactic acids" RELATED [SUBMITTER:] synonym: "polylactide" RELATED [ChemIDplus:] synonym: "polylactides" RELATED [ChemIDplus:] xref: Beilstein:8897340 "Beilstein Registry Number" xref: ChemIDplus:26100-51-6 "CAS Registry Number" is_a: CHEBI:26178 ! polyester is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53408 name: poly[(S)-lactic acid] def: "A polymer composed of repeating (S)-2-hydroxypropanoyl units." [] synonym: "(2S)-2-Hydroxypropanoic acid homopolymer" RELATED [ChemIDplus:] synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:] synonym: "L-Lactic acid homopolymer" RELATED [ChemIDplus:] synonym: "PLLA" RELATED [ChemIDplus:] synonym: "poly((S)-lactic acid)" RELATED [SUBMITTER:] synonym: "poly(L-lactic acid)" RELATED [SUBMITTER:] synonym: "Poly(lactic acid)" RELATED [ChemIDplus:] synonym: "Poly-L-lactic acid" RELATED [ChemIDplus:] synonym: "poly[(+)-lactic acid]" RELATED [SUBMITTER:] synonym: "poly[(2S)-2-hydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly{oxy[(1S)-1-methyl-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10241256 "Beilstein Registry Number" xref: Beilstein:8187812 "Beilstein Registry Number" xref: Beilstein:9117964 "Beilstein Registry Number" xref: ChemIDplus:26811-96-1 "CAS Registry Number" is_a: CHEBI:53407 ! poly(lactic acid) [Term] id: CHEBI:53409 name: poly[(R)-lactic acid] def: "A polymer composed of repeating (R)-2-hydroxypropanoyl units." [] synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:] synonym: "PDLA" RELATED [ChEBI:] synonym: "poly((R)-lactic acid)" RELATED [SUBMITTER:] synonym: "poly((R)-lactide)" RELATED [SUBMITTER:] synonym: "poly[(-)-lactate]" RELATED [ChEBI:] synonym: "poly[(-)-lactic acid]" RELATED [SUBMITTER:] synonym: "poly[(-)-lactide]" RELATED [SUBMITTER:] synonym: "poly[(2R)-2-hydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[(D)-lactate]" RELATED [ChEBI:] synonym: "poly[(D)-lactic acid]" RELATED [SUBMITTER:] synonym: "poly[(D)-lactide]" RELATED [SUBMITTER:] synonym: "poly[(R)-lactate]" RELATED [ChEBI:] synonym: "poly[(R)-lactide]" RELATED [SUBMITTER:] synonym: "poly{oxy[(1R)-1-methyl-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9547712 "Beilstein Registry Number" is_a: CHEBI:53407 ! poly(lactic acid) [Term] id: CHEBI:534093 name: (5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2R)-pyrrolidin-2-yl]methanone alt_id: CHEBI:45149 is_a: CHEBI:38260 ! pyrrolidines is_a: CHEBI:46810 ! 1,3,4-oxadiazole [Term] id: CHEBI:53410 name: poly(isobornyl acrylate) def: "A polymer composed of repeating 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (isobornyl) propanoate units." [] synonym: "(C13H20O2)n" RELATED FORMULA [ChEBI:] synonym: "PIBA" RELATED [SUBMITTER:] synonym: "poly(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1-{[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(isobornylacrylate)" RELATED [SUBMITTER:] synonym: "polyisobornyl acrylate" RELATED [SUBMITTER:] synonym: "polyisobornylacrylate" RELATED [SUBMITTER:] is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53411 name: poly(lysine) def: "A polymer composed of repeating lysyl units joined via 1,6-amide linkages." [] synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:] synonym: "poly(lysine)s" RELATED [SUBMITTER:] synonym: "poly[imino(2-amino-1-oxohexane-1,6-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "polylysine" RELATED [SUBMITTER:] synonym: "polylysines" RELATED [SUBMITTER:] xref: Beilstein:8971850 "Beilstein Registry Number" is_a: CHEBI:53224 ! poly(amide) [Term] id: CHEBI:53412 name: poly(L-lysine) def: "A polymer composed of repeating L-lysyl units joined via 1,6-amide linkages." [] synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:] synonym: "(S)-Poly(imino(2-amino-1-oxo-1,6-hexanediyl))" RELATED [ChemIDplus:] synonym: "E-Polylysine" RELATED [ChemIDplus:] synonym: "PLL" RELATED [SUBMITTER:] synonym: "Poly(E-lysine)" RELATED [ChemIDplus:] synonym: "poly[(S)-lysine]" RELATED [SUBMITTER:] synonym: "poly{imino[(2S)-2-amino-1-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:28211-04-3 "CAS Registry Number" is_a: CHEBI:53411 ! poly(lysine) [Term] id: CHEBI:53413 name: poly(D-lysine) def: "A polymer composed of repeating D-lysyl units joined via 1,6-amide linkages." [] synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:] synonym: "PDL" RELATED [SUBMITTER:] synonym: "poly[(R)-lysine]" RELATED [SUBMITTER:] synonym: "poly{imino[(2R)-2-amino-1-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53411 ! poly(lysine) [Term] id: CHEBI:53414 name: poly(metallocene) def: "A polymer containing metal-eta5-cyclopentadienyl linkages." [] synonym: "poly(metallocene)s" RELATED [SUBMITTER:] synonym: "polymetallocene" RELATED [SUBMITTER:] synonym: "polymetallocenes" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53415 name: poly(ferrocenylene) def: "A polymetallocene composed of repeating bis(eta5-cyclopentadienyl)iron units." [] synonym: "(C10H8Fe)n" RELATED FORMULA [ChEBI:] synonym: "poly(ferrocene)" RELATED [SUBMITTER:] synonym: "poly(ferrocene)s" RELATED [SUBMITTER:] synonym: "poly(ferrocenylene)s" RELATED [SUBMITTER:] synonym: "polyferrocene" RELATED [SUBMITTER:] synonym: "polyferrocenes" RELATED [SUBMITTER:] synonym: "polyferrocenylene" RELATED [ChEBI:] synonym: "polyferrocenylenes" RELATED [SUBMITTER:] is_a: CHEBI:53414 ! poly(metallocene) [Term] id: CHEBI:53416 name: poly(2-methacrylolyloxyethyltrimethylammonium chloride) def: "A polymer composed of repeating trimethyl[2-(isobutanoyloxy)ethyl]azanium chloride units." [] synonym: "(C9H18ClNO2)n" RELATED FORMULA [ChEBI:] synonym: "2-(Trimethylammonio)ethyl methacrylate chloride homopolymer" RELATED [ChemIDplus:] synonym: "PMETAC" RELATED [SUBMITTER:] synonym: "poly[2-(methacryloyloxy)-N,N,N-trimethylethanaminium chloride]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyquaternium 37" RELATED [ChemIDplus:] xref: ChemIDplus:26161-33-1 "CAS Registry Number" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53417 name: poly[N-(2-aminoethyl)glycine] def: "A polymer composed of repeating 2-[(2-aminoethyl)amino]acetyl units." [] synonym: "(C4H8N2O)n" RELATED FORMULA [ChEBI:] synonym: "poly[iminoethyleneimino(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53224 ! poly(amide) [Term] id: CHEBI:53418 name: poly(norbornene) def: "A polymer composed of repeating substituted or unsubstituted vinylcyclopentane units." [] synonym: "poly(norbornene)s" RELATED [SUBMITTER:] synonym: "polynorbornene" RELATED [ChEBI:] synonym: "polynorbornenes" RELATED [SUBMITTER:] xref: Beilstein:10059226 "Beilstein Registry Number" is_a: CHEBI:53404 ! poly(alkylene vinylene) [Term] id: CHEBI:53419 name: poly(1,3-cyclopentylene vinylene) def: "A polymer composed of repeating 1,3-cyclopentylene vinylene units." [] synonym: "(C7H10)n" RELATED FORMULA [ChEBI:] synonym: "poly(norbornene)" RELATED [SUBMITTER:] synonym: "poly[cyclopentane-1,3-diylethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9473041 "Beilstein Registry Number" is_a: CHEBI:53418 ! poly(norbornene) [Term] id: CHEBI:53420 name: poly(N-vinylimidazole) def: "A polymer composed of repeating 1-ethylimidazole units." [] synonym: "(C5H6N2)n" RELATED FORMULA [ChEBI:] synonym: "1-Vinylimidazole homopolymer" RELATED [ChemIDplus:] synonym: "N-Vinylimidazole homopolymer" RELATED [ChemIDplus:] synonym: "N-Vinylimidazole polymer" RELATED [ChemIDplus:] synonym: "poly(1-ethenyl-1H-imidazole)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(1-vinylimidazole)" RELATED [ChemIDplus:] synonym: "Poly(N-vinylimidazole)" EXACT [ChemIDplus:] synonym: "Poly(vinylimidazole)" RELATED [ChemIDplus:] synonym: "poly[1-(1H-imidazol-1-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyvinylimidazole" RELATED [ChemIDplus:] synonym: "PVIM" RELATED [SUBMITTER:] xref: ChemIDplus:25232-42-2 "CAS Registry Number" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53421 name: poly(oxymethylene) def: "A polymer composed of repeating methyleneoxy units." [] synonym: "(CH2O)n" RELATED FORMULA [ChEBI:] synonym: "Formaldehyde polymer" RELATED [ChemIDplus:] synonym: "poly(oxymethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(oxymethylene)s" RELATED [SUBMITTER:] synonym: "Poly-s-trioxane" RELATED [ChemIDplus:] synonym: "Polyformaldehyde" RELATED [ChemIDplus:] synonym: "polyoxymethylene" RELATED [SUBMITTER:] synonym: "polyoxymethylenes" RELATED [SUBMITTER:] synonym: "Polytrioxane" RELATED [ChemIDplus:] xref: Beilstein:1209228 "Beilstein Registry Number" xref: ChemIDplus:9002-81-7 "CAS Registry Number" xref: NIST Chemistry WebBook:9002-81-7 "CAS Registry Number" is_a: CHEBI:53536 ! poly(alkylene oxide) [Term] id: CHEBI:53422 name: polysorbate def: "A polymer composed of PEG-ylated sorbitan [2-(1,2-dihydroxyethyl)tetrahydrofuran-3,4-diol] with a single terminal is capped by a fatty acyl group" [] synonym: "polysorbates" RELATED [SUBMITTER:] is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:53423 name: polysorbate 40 def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 40 and a single terminal is capped by a dodecanoyl group." [] synonym: "InChI=1/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFKFHLTUCJZJO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Polysorbate" RELATED INN [KEGG DRUG:] synonym: "Polysorbate 40" RELATED INN [ChemIDplus:] synonym: "Tween 40" RELATED [SUBMITTER:] xref: Beilstein:10244698 "Beilstein Registry Number" xref: Beilstein:8476328 "Beilstein Registry Number" xref: ChemIDplus:9005-66-7 "CAS Registry Number" xref: KEGG DRUG:9005-66-7 "CAS Registry Number" xref: KEGG DRUG:D05566 "KEGG DRUG" is_a: CHEBI:53422 ! polysorbate relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:53424 name: polysorbate 20 def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 and a single terminal is capped by a dodecanoyl group." [] synonym: "InChI=1/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFKFHLTUCJZJO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Polyoxyethylene (20) sorbitan monolaurate" RELATED [ChemIDplus:] synonym: "Polyoxyethylene sorbitan monolaurate" RELATED [ChemIDplus:] synonym: "Polysorbate" RELATED INN [KEGG DRUG:] synonym: "Polysorbate 20" RELATED INN [ChemIDplus:] synonym: "Tween 20" RELATED [SUBMITTER:] xref: Beilstein:8973037 "Beilstein Registry Number" xref: ChemIDplus:9005-64-5 "CAS Registry Number" xref: KEGG DRUG:9005-64-5 "CAS Registry Number" xref: KEGG DRUG:D05565 "KEGG DRUG" is_a: CHEBI:53422 ! polysorbate relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:53425 name: polysorbate 60 def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 60 and a single terminal is capped by a dodecanoyl group." [] synonym: "InChI=1/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFKFHLTUCJZJO-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "PEG-60 Sorbitan stearate" RELATED [ChemIDplus:] synonym: "Polyoxyethylene (60) sorbitan monostearate" RELATED [ChemIDplus:] synonym: "Polyoxyethylene sorbitan monostearate" RELATED [ChemIDplus:] synonym: "Polysorbate" RELATED INN [KEGG DRUG:] synonym: "Polysorbate 60" RELATED INN [ChemIDplus:] synonym: "Tween 60" RELATED [SUBMITTER:] xref: Beilstein:10149223 "Beilstein Registry Number" xref: Beilstein:8476329 "Beilstein Registry Number" xref: ChemIDplus:9005-67-8 "CAS Registry Number" xref: KEGG DRUG:9005-67-8 "CAS Registry Number" xref: KEGG DRUG:D05567 "KEGG DRUG" is_a: CHEBI:53422 ! polysorbate relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:53426 name: polysorbate 80 def: "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 80 and a single terminal is capped by an oleoyl group." [] synonym: "Glycol (polysorbate 80)" RELATED [ChemIDplus:] synonym: "InChI=1/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9-" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTIFOGXOGLRCB-KTKRTIGZBU" RELATED InChIKey [ChEBI:] synonym: "Polyethylene oxide sorbitan mono-oleate" RELATED [ChemIDplus:] synonym: "Polyoxyethylene sorbitan monooleate" RELATED [ChemIDplus:] synonym: "Polyoxyethylene sorbitan oleate" RELATED [ChemIDplus:] synonym: "Polysorbate 80" RELATED INN [KEGG DRUG:] synonym: "Tween 80" RELATED [SUBMITTER:] xref: Beilstein:8187125 "Beilstein Registry Number" xref: ChemIDplus:9005-65-6 "CAS Registry Number" xref: KEGG COMPOUND:9005-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C11625 "KEGG COMPOUND" xref: KEGG DRUG:9005-65-6 "CAS Registry Number" xref: KEGG DRUG:D01067 "KEGG DRUG" is_a: CHEBI:53422 ! polysorbate relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:53427 name: poly(vinylcarbazole) def: "A polymer composed of repeating 9-ethylcarbazole units." [] synonym: "(C14H11N)n" RELATED FORMULA [ChEBI:] synonym: "9-Vinylcarbazole homopolymer" RELATED [ChemIDplus:] synonym: "N-Vinylcarbazole homopolymer" RELATED [ChemIDplus:] synonym: "poly(9-ethenyl-9H-carbazole)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(9-vinylcarbazole)" RELATED [ChemIDplus:] synonym: "poly(N-vinyl carbazole)" RELATED [ChEBI:] synonym: "poly(vinylcarbazole)" EXACT [SUBMITTER:] synonym: "Poly-N-vinylcarbazole" RELATED [ChemIDplus:] synonym: "poly[1-(9H-carbazol-9-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyvinyl carbazole" RELATED [SUBMITTER:] synonym: "polyvinylcarbazole" RELATED [SUBMITTER:] synonym: "PVK" RELATED [SUBMITTER:] synonym: "Vinylcarbazole polymer" RELATED [ChemIDplus:] xref: Beilstein:9382865 "Beilstein Registry Number" xref: ChemIDplus:25067-59-8 "CAS Registry Number" xref: NIST Chemistry WebBook:25067-59-8 "CAS Registry Number" is_a: CHEBI:48513 ! carbazoles is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53428 name: poly(xylylviologen) def: "A polymer composed of repeating 1-[(4-methylphenyl)methyl]-4-(pyridin-1-ium-4-yl)pyridin-1-ium units." [] synonym: "(C20H22N2)n" RELATED FORMULA [ChEBI:] synonym: "poly(methylene-1,4-phenylenemethylene-4,4'-bipyridinium-1,1'-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyxylylviologen" RELATED [SUBMITTER:] synonym: "PXV" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule is_a: CHEBI:53368 ! ionic polymer [Term] id: CHEBI:53429 name: poly(methacrylic acid) def: "A polymer composed of repeating 2-methylpropanoic acid units." [] synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:] synonym: "Methacrylic acid homopolymer" RELATED [ChemIDplus:] synonym: "PMAA" RELATED [SUBMITTER:] synonym: "poly(1-carboxy-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(methacrylic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "polymethacrylic acid" RELATED [SUBMITTER:] xref: Beilstein:8390506 "Beilstein Registry Number" xref: Beilstein:8391290 "Beilstein Registry Number" xref: ChemIDplus:25087-26-7 "CAS Registry Number" xref: NIST Chemistry WebBook:25087-26-7 "CAS Registry Number" is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53430 name: poly(alpha-methylstyrene) def: "A polymer composed of repeating isopropylbenzene units." [] synonym: "(C9H10)n" RELATED FORMULA [ChEBI:] synonym: "PAMS" RELATED [SUBMITTER:] synonym: "PMS" RELATED [SUBMITTER:] synonym: "poly(1-methyl-1-phenylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(alpha-methyl styrene)" RELATED [SUBMITTER:] is_a: CHEBI:53396 ! poly(methylstyrene) [Term] id: CHEBI:53431 name: chain carrier def: "The role played by a molecular entity, such as an atom or free radical, which is involved in chain-propagating reactions." [] synonym: "chain carriers" RELATED [ChEBI:] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:53432 name: 1-benzyl-2-chloromethylimidazole def: "An imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively." [] synonym: "1-benzyl-2-(chloromethyl)-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11ClN2" RELATED FORMULA [ChEBI:] synonym: "ClCc1nccn1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VDIVGSUHQVOULM-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:155430 "Beilstein Registry Number" is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:53434 name: palladium(II) chloride def: "A palladium coordination entity consisting of palladium(II) bound to two chlorine atoms." [] synonym: "Cl2Pd" RELATED FORMULA [ChEBI:] synonym: "Cl[Pd]Cl" RELATED SMILES [ChEBI:] synonym: "Dichloropalladium" RELATED [ChemIDplus:] synonym: "InChI=1/2ClH.Pd/h2*1H;/q;;+2/p-2/f2Cl.Pd/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=PIBWKRNGBLPSSY-LCTIVKCBCE" RELATED InChIKey [ChEBI:] synonym: "Palladium chloride" RELATED [ChemIDplus:] synonym: "Palladium dichloride" RELATED [ChemIDplus:] synonym: "Palladium(2+) chloride" RELATED [ChemIDplus:] synonym: "Palladium(II) chloride" EXACT [ChemIDplus:] synonym: "Palladous chloride" RELATED [ChemIDplus:] synonym: "PdCl2" RELATED [ChEBI:] xref: Beilstein:8128173 "Beilstein Registry Number" xref: Beilstein:9307 "Beilstein Registry Number" xref: ChemIDplus:7647-10-1 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: CiteXplore:10469300 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: NIST Chemistry WebBook:7647-10-1 "CAS Registry Number" is_a: CHEBI:53435 ! palladium coordination entity [Term] id: CHEBI:53435 name: palladium coordination entity synonym: "palladium coordination compound" RELATED [ChEBI:] synonym: "palladium coordination compounds" RELATED [ChEBI:] synonym: "palladium coordination entities" RELATED [ChEBI:] is_a: CHEBI:37230 ! palladium molecular entity [Term] id: CHEBI:53436 name: ethylene glycol dimethacrylate def: "The 1,2-bis(methacryloyl) derivative of ethylene glycol." [] synonym: "1,2-Bis(Methacryloyloxy)ethane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Bis(methacryloyloxy)ethane" RELATED [ChemIDplus:] synonym: "1,2-Ethanediol dimethacrylate" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Ethanediyl 2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "2-(Methacryloyloxy)ethyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-2-propenoic acid 1,2-ethanediyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C10H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(=O)OCCOC(=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "Diglycol dimethacrylate" RELATED [ChemIDplus:] synonym: "EGDMA" RELATED [ChEBI:] synonym: "ethane-1,2-diyl bis(2-methylacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethanediol dimethacrylate" RELATED [ChemIDplus:] synonym: "Ethyldiol metacrylate" RELATED [ChemIDplus:] synonym: "Ethyldiol methacrylate" RELATED [ChemIDplus:] synonym: "Ethylene dimethacrylate" RELATED [ChemIDplus:] synonym: "Ethylene glycol bis(methacrylate)" RELATED [ChemIDplus:] synonym: "Ethylene glycol dimethacrylate" EXACT [ChemIDplus:] synonym: "Ethylene methacrylate" RELATED [ChemIDplus:] synonym: "Ethylenedimethyacrylate" RELATED [ChemIDplus:] synonym: "Glycol dimethacrylate" RELATED [ChemIDplus:] synonym: "InChI=1/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=STVZJERGLQHEKB-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Methacrylic acid ethylene ester" RELATED [ChemIDplus:] xref: Beilstein:1776663 "Beilstein Registry Number" xref: ChemIDplus:97-90-5 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: CiteXplore:11714252 "PubMed citation" xref: Gmelin:637376 "Gmelin Registry Number" xref: NIST Chemistry WebBook:97-90-5 "CAS Registry Number" is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:30742 ! ethylene glycol relationship: has_role CHEBI:50684 ! cross-linking reagent [Term] id: CHEBI:53437 name: nickel sulfate hexahydrate def: "The hexahydrate of nickel sulfate." [] synonym: "[Ni++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "H12NiO10S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2/fNi.O4S.6H2O/qm;-2;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=RRIWRJBSCGCBID-WWJARHFFCL" RELATED InChIKey [ChEBI:] synonym: "Nickel monosulfate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel sulfate hexahydrate" EXACT [ChemIDplus:] synonym: "Nickel sulphate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel(2+) sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "nickel(2+) sulfate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel(II) sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "Nickelous sulfate hexahydrate" RELATED [ChemIDplus:] synonym: "NiO4S.6H2O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:10101-97-0 "CAS Registry Number" xref: CiteXplore:12756270 "PubMed citation" xref: CiteXplore:14734778 "PubMed citation" xref: CiteXplore:7615984 "PubMed citation" xref: Gmelin:22317 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:53001 ! nickel sulfate [Term] id: CHEBI:53438 name: iron(3+) sulfate def: "A compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2." [] synonym: "[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Diiron tris(sulphate)" RELATED [ChemIDplus:] synonym: "Diiron trisulfate" RELATED [ChemIDplus:] synonym: "Fe2O12S3" RELATED FORMULA [ChEBI:] synonym: "Ferric persulfate" RELATED [ChemIDplus:] synonym: "Ferric sesquisulfate" RELATED [ChemIDplus:] synonym: "Ferric sulfate" RELATED [ChemIDplus:] synonym: "Ferric tersulfate" RELATED [ChemIDplus:] synonym: "InChI=1/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6/f2Fe.3O4S/q2m;3*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RUTXIHLAWFEWGM-UDEOUATLCW" RELATED InChIKey [ChEBI:] synonym: "Iron persulfate" RELATED [ChemIDplus:] synonym: "Iron sesquisulfate" RELATED [ChemIDplus:] synonym: "Iron tersulfate" RELATED [ChemIDplus:] synonym: "iron(3+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Iron(III) sulfate" RELATED [ChemIDplus:] synonym: "iron(III) sulfate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10028-22-5 "CAS Registry Number" xref: CiteXplore:7615984 "PubMed citation" xref: Gmelin:20284 "Gmelin Registry Number" is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:29034 ! iron(3+) [Term] id: CHEBI:53439 name: calcineurin is_obsolete: true [Term] id: CHEBI:53440 name: 2-hydroxypropyl methacrylate def: "The 1-methacryloyl derivative of propane-1,2-diol." [] synonym: "2-Hydroxypropyl 2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "2-Hydroxypropyl 2-methylacrylate" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxypropyl methacrylate" EXACT [ChemIDplus:] synonym: "2-hydroxypropyl methacrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxypropylmethacrylate" RELATED [ChemIDplus:] synonym: "beta-Hydroxypropyl methacrylate" RELATED [NIST Chemistry WebBook:] synonym: "beta-Hydroxypropyl methacrylate" RELATED [ChemIDplus:] synonym: "C7H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)COC(=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "HPMA" RELATED [ChEBI:] synonym: "InChI=1/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VHSHLMUCYSAUQU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:1752228 "Beilstein Registry Number" xref: ChemIDplus:923-26-2 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: CiteXplore:11714252 "PubMed citation" xref: Gmelin:2061103 "Gmelin Registry Number" xref: NIST Chemistry WebBook:923-26-2 "CAS Registry Number" is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:16997 ! propane-1,2-diol [Term] id: CHEBI:53442 name: chromium(3+) trichloride hexahydrate def: "The hexahydrate of chromium(3+) trichloride." [] synonym: "[Cl-].[Cl-].[Cl-].[Cr+3].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]" RELATED SMILES [ChEBI:] synonym: "chromium trichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium trichloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3CrH12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/3ClH.Cr.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3/f3Cl.Cr.6H2O/h3*1h;;;;;;;/q3*-1;m;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=LJAOOBNHPFKCDR-YKMZYTNUCR" RELATED InChIKey [ChEBI:] xref: CiteXplore:7615984 "PubMed citation" xref: Gmelin:11804 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:53351 ! chromium(3+) trichloride [Term] id: CHEBI:53443 name: salicylamides is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:53444 name: potassium dichromate def: "The dipotassium salt of dichromic acid." [] synonym: "[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Chromium potassium oxide" RELATED [ChemIDplus:] synonym: "Cr2K2O7" RELATED FORMULA [ChEBI:] synonym: "Dichromic acid dipotassium salt" RELATED [ChemIDplus:] synonym: "Dipotassium bichromate" RELATED [ChemIDplus:] synonym: "Dipotassium dichromate" RELATED [ChemIDplus:] synonym: "dipotassium dichromate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dipotassium dichromium heptaoxide" RELATED [ChemIDplus:] synonym: "InChI=1/2Cr.2K.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMUONIBRACKNSN-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Kaliumdichromat" RELATED [ChemIDplus:] synonym: "potassium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Potassium dichromate(VI)" RELATED [ChemIDplus:] synonym: "potassium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7778-50-9 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: CiteXplore:7687268 "PubMed citation" xref: CiteXplore:8566016 "PubMed citation" xref: NIST Chemistry WebBook:7778-50-9 "CAS Registry Number" is_a: CHEBI:26218 ! potassium salt relationship: has_part CHEBI:33141 ! dichromate(2-) [Term] id: CHEBI:53445 name: 6-alpha-D-mannopyranosyl-D-mannopyranose def: "A glycosylmannose compound having two D-mannopyranose residues attached via an alpha-(1->6)-linkage." [] synonym: "6-O-alpha-D-mannopyranosyl-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-FZFXURTHBX" RELATED InChIKey [ChEBI:] synonym: "M2(6)" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292769 "Beilstein Registry Number" xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:35318 ! glycosylmannose [Term] id: CHEBI:53446 name: poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride] def: "A polymer composed of repeating triethyl({3-[(4-methylthiophen-3-yl)oxy]propyl})azanium chloride units." [] synonym: "(C14H24ClNOS)n" RELATED FORMULA [ChEBI:] synonym: "PMNT" RELATED [SUBMITTER:] synonym: "poly{3-methyl-4-[3-(triethylammonio)propoxy]thiene-2,5-diyl chloride}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:53222 ! polythiophene [Term] id: CHEBI:53447 name: poly(beta-methylstyrene) def: "A polymer composed of repeating propylbenzene units." [] synonym: "(C9H10)n" RELATED FORMULA [ChEBI:] synonym: "poly(1-methyl-2-phenylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(beta-methyl styrene)" RELATED [SUBMITTER:] is_a: CHEBI:53396 ! poly(methylstyrene) [Term] id: CHEBI:53448 name: methyl cellulose def: "A (1->4)-beta-D-glucan compound formed by methylating cellulose through exposure to NaOH/CH3Cl." [] synonym: "(C9H16O5)n" RELATED FORMULA [ChEBI:] synonym: "Cellulose methyl" RELATED [ChemIDplus:] synonym: "cellulose methyl ether" RELATED [SUBMITTER:] synonym: "Cellulose methylate" RELATED [ChemIDplus:] synonym: "E461" RELATED [SUBMITTER:] synonym: "InChI=1/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNAZSHAWQACDHT-XIYTZBAFBM" RELATED InChIKey [ChEBI:] synonym: "methylated cellulose" RELATED [SUBMITTER:] synonym: "methylcellulose" RELATED [SUBMITTER:] synonym: "Methylcellulose" RELATED INN [ChEBI:] synonym: "Methylcellulosum" RELATED INN [ChemIDplus:] synonym: "Metilcelulosa" RELATED INN [ChemIDplus:] xref: Beilstein:11200258 "Beilstein Registry Number" xref: Beilstein:8189187 "Beilstein Registry Number" xref: ChemIDplus:9004-67-5 "CAS Registry Number" xref: KEGG DRUG:9004-67-5 "CAS Registry Number" xref: KEGG DRUG:D04996 "KEGG DRUG" is_a: CHEBI:28793 ! beta-D-glucan relationship: has_functional_parent CHEBI:18246 ! (1->4)-beta-D-glucan [Term] id: CHEBI:53449 name: methoxypoly(ethylene glycol) def: "A poly(ethylene glycol) terminated with a methyl group at one end." [] synonym: "alpha-hydro-omega-methoxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Methoxy polyethylene glycol" RELATED [ChemIDplus:] synonym: "Monomethoxypolyethylene glycol" RELATED [ChemIDplus:] synonym: "MPEG" RELATED [SUBMITTER:] synonym: "Polyethylene glycol methyl ether" RELATED [ChemIDplus:] synonym: "Polyethylene glycol monomethyl ether" RELATED [ChemIDplus:] xref: Beilstein:8971827 "Beilstein Registry Number" xref: ChemIDplus:9004-74-4 "CAS Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:53450 name: poly(butylene oxide) def: "A polymer composed of repeating oxybutylene units." [] synonym: "(C4H8O)n" RELATED FORMULA [ChEBI:] synonym: "alpha-hydro-omega-hydroxypoly(butane-1,4-diyloxy)" EXACT IUPAC_NAME [IUPAC:] synonym: "PBO" RELATED [SUBMITTER:] synonym: "Poly(oxy-1,4-butylene) glycol" RELATED [ChemIDplus:] synonym: "Poly(oxybutylene) glycol" RELATED [ChemIDplus:] synonym: "Poly(oxytetramethylene)" RELATED [ChemIDplus:] synonym: "Poly(tetramethylene ether)" RELATED [ChemIDplus:] synonym: "Poly(tetramethylene glycol)" RELATED [ChemIDplus:] synonym: "Poly(tetramethylene oxide)" RELATED [ChemIDplus:] synonym: "Polybutylene glycol" RELATED [ChemIDplus:] synonym: "polytetrahydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "Polytetramethylene glycol" RELATED [ChemIDplus:] xref: Beilstein:10786111 "Beilstein Registry Number" xref: Beilstein:9321184 "Beilstein Registry Number" xref: ChemIDplus:25190-06-1 "CAS Registry Number" xref: NIST Chemistry WebBook:25190-06-1 "CAS Registry Number" is_a: CHEBI:53536 ! poly(alkylene oxide) [Term] id: CHEBI:53451 name: 3-alpha-D-mannopyranosyl-D-mannopyranose def: "A glycosylmannose compound having two D-mannopyranose residues attached via an alpha-(1->3)-linkage." [] synonym: "3-O-alpha-D-mannopyranosyl-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-VXSGSMIHBP" RELATED InChIKey [ChEBI:] synonym: "M2(3)" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1435318 "Beilstein Registry Number" xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:35318 ! glycosylmannose [Term] id: CHEBI:53452 name: N-(1-naphthyl)ethylenediamine dihydrochloride def: "An ethylenediamine dihydrochloride compound having an N-(1-naphthyl) substituent." [] synonym: "[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C12H16Cl2N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H/fC12H16N2.2Cl/h13-14H;2*1h/q+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZNYWPRCVDMOJG-PEHGYZQZCO" RELATED InChIKey [ChEBI:] synonym: "Marshall's reagent" RELATED [SUBMITTER:] synonym: "N-(1-naphthyl)ethane-1,2-diaminium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(1-Naphthyl)ethylenediamine.2HCl" RELATED [SUBMITTER:] synonym: "N-(1-Napthyl)ethylene diamine dihydrochloride" RELATED [ChemIDplus:] synonym: "N-(1-Napthyl)ethylene diamine HCl" RELATED [ChemIDplus:] synonym: "N-1-Naphthalenyl-1,2-ethanediamine dihydrochloride" RELATED [ChemIDplus:] xref: Beilstein:3707471 "Beilstein Registry Number" xref: ChemIDplus:1465-25-4 "CAS Registry Number" xref: Gmelin:1810634 "Gmelin Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:53510 ! N-(1-naphthyl)ethylenediamine [Term] id: CHEBI:53453 name: alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-D-mannose def: "A trisaccharide compound consisting of a mannose residue having two further mannose residues attached via alpha-(1->3)- and alpha-(1->6)-linkages." [] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KJZMZIMBDAXZCX-OBTQOVPTBF" RELATED InChIKey [ChEBI:] synonym: "M3" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:9601833 "Beilstein Registry Number" xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:53454 name: 5,8,11-icosatriynoic acid def: "A C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions." [] synonym: "5,8,11-eicosatriynoic acid" RELATED [ChEBI:] synonym: "5,8,11-ETI" RELATED [SUBMITTER:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC#CCC#CCC#CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "icosa-5,8,11-triynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=OWYNLPMPYBYKJP-PKSOQXRJCI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13488-22-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01030696 "LIPID MAPS instance" is_a: CHEBI:23899 ! icosanoid is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid relationship: has_role CHEBI:35856 ! lipoxygenase inhibitor [Term] id: CHEBI:53455 name: D-xylopyranose alt_id: CHEBI:613206 def: "The pyranose form of D-xylose." [] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "D-xylose" RELATED [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-IOVATXLUBL" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1280757 "Beilstein Registry Number" xref: CiteXplore:17979222 "PubMed citation" xref: CiteXplore:7540499 "PubMed citation" is_a: CHEBI:18222 ! xylose [Term] id: CHEBI:53456 name: alpha-L-Fuc-(1->3)-[beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc def: "A branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage." [] synonym: "00XF(3)" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H56N2O24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29?,30-,31-,32-,33-/m0/s1/f/h34-35H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZUGNJJKBIRSES-WAPHXDHEDF" RELATED InChIKey [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:53457 name: glucuronoxylomannan def: "A linear (1->3)-linked mannan polysaccharide substituted at the 2-O-positions by single residues of either xylose or glucuronic acid." [] synonym: "GXM" RELATED [ChEBI:] xref: ChemIDplus:76082-65-0 "CAS Registry Number" xref: CiteXplore:7540499 "PubMed citation" xref: CiteXplore:8735869 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:53458 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc def: "A branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a alpha-D-Man(1->3)-[alpha-D-Man(1->6)]-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage." [] synonym: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H58N2O26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30?,31+,32+,33-,34+/m1/s1/f/h35-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTOKCBJDEGPICW-AERFCSEUDK" RELATED InChIKey [ChEBI:] synonym: "MM" RELATED [ChEBI:] xref: Beilstein:7459252 "Beilstein Registry Number" xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:53459 name: hydroxycitronellal def: "The product arising from addition of water across the C=C double bond of citonellal." [] synonym: "3,7-Dimethyl-7-hydroxyoctanal" RELATED [ChemIDplus:] synonym: "7-hydroxy-3,7-dimethyloctanal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)CC(C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "Citronellal hydrate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WPFVBOQKRVRMJB-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:1721290 "Beilstein Registry Number" xref: ChemIDplus:107-75-5 "CAS Registry Number" xref: NIST Chemistry WebBook:107-75-5 "CAS Registry Number" is_a: CHEBI:26878 ! tertiary alcohol relationship: has_functional_parent CHEBI:47856 ! citronellal [Term] id: CHEBI:53460 name: all-cis-icosa-11,14,17-trienoic acid alt_id: CHEBI:603633 def: "The all-cis-isomer of a C20 polyunsaturated fatty acid having three double bonds in the 11-, 14- and 17-positions." [] synonym: "(11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-11,14,17-eicosatrienoic acid" RELATED [SUBMITTER:] synonym: "11,14,17-Eicosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "11,14,17-Icosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "eicosatrienoic acid" RELATED [SUBMITTER:] synonym: "ETA" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHANXAKGNAKFSK-DGSSAIIQDE" RELATED InChIKey [ChEBI:] xref: Beilstein:2458494 "Beilstein Registry Number" xref: ChemIDplus:17046-59-2 "CAS Registry Number" xref: KEGG COMPOUND:17046-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C16522 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030378 "LIPID MAPS instance" is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:36036 ! icosatrienoic acid [Term] id: CHEBI:53461 name: neuropeptide S is_obsolete: true [Term] id: CHEBI:53462 name: Fuc-alpha-(1->6)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)-Man-alpha-(1->3)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc def: "A branched heptasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->6)-linkage." [] synonym: "alpha-L-fucopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H76N2O34/c1-10-21(54)28(61)32(65)41(72-10)71-9-18-36(26(59)19(39(68)73-18)46-11(2)51)78-40-20(47-12(3)52)27(60)35(16(6-50)76-40)79-44-34(67)37(25(58)17(77-44)8-70-42-33(66)29(62)23(56)14(4-48)74-42)80-45-38(30(63)24(57)15(5-49)75-45)81-43-31(64)22(55)13(53)7-69-43/h10,13-45,48-50,53-68H,4-9H2,1-3H3,(H,46,51)(H,47,52)/t10-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39?,40+,41+,42+,43+,44+,45-/m1/s1/f/h46-47H" RELATED InChI [ChEBI:] synonym: "InChIKey=QUVQZZJEDHPPPT-WWTCYRBSDP" RELATED InChIKey [ChEBI:] synonym: "MMXF(6)" RELATED [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:53463 ! heptasaccharide [Term] id: CHEBI:53463 name: heptasaccharide def: "An oligosaccharide compound consisting of seven glycosyl residues." [] synonym: "heptasaccharides" RELATED [ChEBI:] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:53464 name: Man-alpha-(1->6)-[Xyl-beta-(1->2)-Man-alpha-(1->3)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)-GlcNAc def: "A branched hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage" [] synonym: "alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H66N2O30" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-38-29(59)32(22(52)16(67-38)8-62-36-28(58)25(55)20(50)12(3-42)64-36)70-39-33(26(56)21(51)13(4-43)65-39)71-37-27(57)19(49)11(48)7-61-37/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34?,35+,36+,37+,38+,39-/m1/s1/f/h40-41H" RELATED InChI [ChEBI:] synonym: "InChIKey=ULDYNDXQTZMTII-YXCGFWSADK" RELATED InChIKey [ChEBI:] synonym: "MMX" RELATED [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:53465 name: Fuc-alpha-(1->3)-[Man-alpha-(1->3)-[Man-alpha-(1->6)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc def: "A branched hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." [] synonym: "alpha-L-fucosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H68N2O30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H68N2O30/c1-9-19(49)24(54)28(58)38(63-9)71-33-18(42-11(3)48)35(61)64-15(7-46)32(33)70-36-17(41-10(2)47)23(53)31(14(6-45)67-36)69-40-30(60)34(72-39-29(59)26(56)21(51)13(5-44)66-39)22(52)16(68-40)8-62-37-27(57)25(55)20(50)12(4-43)65-37/h9,12-40,43-46,49-61H,4-8H2,1-3H3,(H,41,47)(H,42,48)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35?,36-,37-,38-,39+,40-/m0/s1/f/h41-42H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTUCPVGHGILPNY-INTKONHZDI" RELATED InChIKey [ChEBI:] synonym: "MMF(3)" RELATED [ChEBI:] xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:53466 name: N(4)-[alpha-L-fucosyl-(1->3)-N-acetyl-4-O-glycosyl-D-glucosaminyl]-L-asparagine residue def: "L-Fucose alpha1,3-linked to the innermost GlcNAc of an oligosaccharide residue linked to a glycoprotein L-asparagine residue at N(4)." [] synonym: "alpha-L-Fuc-(1->3)-D-GlcNAc-Asn residue" RELATED [ChEBI:] synonym: "alpha1,3-fucosylated GlcNAc-Asn" RELATED [ChEBI:] synonym: "C14H24NO9R" RELATED FORMULA [ChEBI:] synonym: "Fucalpha1-3GlcNAc-Asn" RELATED [ChEBI:] xref: CiteXplore:1376112 "PubMed citation" xref: CiteXplore:7693094 "PubMed citation" is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_part CHEBI:24281 ! glucosyl groups [Term] id: CHEBI:53467 name: alpha-L-Fuc-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc alt_id: CHEBI:53491 def: "A branched heptasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Xyl-(1->2)-[alpha-D-Man-(1->6)]-[alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc" RELATED [ChEBI:] synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41-,42-,43-,44+,45-/m0/s1/f/h46-47H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDCWMKJVKMPGDB-YPVHVGDNDU" RELATED InChIKey [ChEBI:] synonym: "MMXF" RELATED [ChEBI:] synonym: "MMXF(3)" RELATED [ChEBI:] synonym: "Xylbeta1->2(Manalpha1->6)(Manalpha1->3)Manbeta1->4GlcNAcbeta1->4(Fucalpha1->3)GlcNAc" RELATED [ChEBI:] xref: CiteXplore:11260159 "PubMed citation" xref: CiteXplore:12704374 "PubMed citation" xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:53463 ! heptasaccharide [Term] id: CHEBI:53468 name: salicylanilides def: "The compound salicylanilide and its derivatives." [] is_a: CHEBI:13248 ! anilide is_a: CHEBI:32114 ! salicylamide [Term] id: CHEBI:53469 name: Fuc-alpha-(1->3)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc def: "A branched heptasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage." [] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H66N2O29" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "carbohydrate moiety of bromelain" RELATED [ChEBI:] synonym: "InChI=1/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34?,35-,36-,37-,38-,39-/m0/s1/f/h40-41H" RELATED InChI [ChEBI:] synonym: "InChIKey=UNMLVGNWZDHBRA-RNMXCFQWDL" RELATED InChIKey [ChEBI:] synonym: "M0XF(3)" RELATED [ChEBI:] synonym: "MUXF" RELATED [ChEBI:] xref: Beilstein:11224917 "Beilstein Registry Number" xref: CiteXplore:10529586 "PubMed citation" xref: CiteXplore:12704374 "PubMed citation" xref: CiteXplore:9621106 "PubMed citation" is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:53470 name: cobalt(2+) sulfate def: "A compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1." [] synonym: "[Co++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Cobalt (2+) sulfate" RELATED [NIST Chemistry WebBook:] synonym: "Cobalt Brown" RELATED [ChemIDplus:] synonym: "Cobalt monosulfate" RELATED [ChemIDplus:] synonym: "Cobalt sulfate" RELATED [ChemIDplus:] synonym: "cobalt(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt(II) sulfate" RELATED [ChemIDplus:] synonym: "Cobaltous sulfate" RELATED [ChemIDplus:] synonym: "CoO4S" RELATED FORMULA [ChEBI:] synonym: "CoSO4" RELATED [ChemIDplus:] synonym: "InChI=1/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCo.O4S/qm;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KTVIXTQDYHMGHF-SYCXODPLCX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10124-43-3 "CAS Registry Number" xref: CiteXplore:2415590 "PubMed citation" xref: Gmelin:268815 "Gmelin Registry Number" xref: Gmelin:270126 "Gmelin Registry Number" xref: Gmelin:270959 "Gmelin Registry Number" xref: Gmelin:8292 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10124-43-3 "CAS Registry Number" is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:48828 ! cobalt(2+) [Term] id: CHEBI:53471 name: chromium(III) sulfate def: "A compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3" [] synonym: "[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Chromic sulfate" RELATED [ChemIDplus:] synonym: "Chromic sulphate" RELATED [ChemIDplus:] synonym: "Chromium sulfate" RELATED [ChemIDplus:] synonym: "Chromium sulphate" RELATED [ChemIDplus:] synonym: "Chromium(III) sulfate" EXACT [ChemIDplus:] synonym: "Cr2O12S3" RELATED FORMULA [ChEBI:] synonym: "Dichromium sulfate" RELATED [ChemIDplus:] synonym: "Dichromium sulphate" RELATED [ChemIDplus:] synonym: "Dichromium trisulfate" RELATED [ChemIDplus:] synonym: "Dichromium trisulphate" RELATED [ChemIDplus:] synonym: "InChI=1/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6/f2Cr.3O4S/q2m;3*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GRWVQDDAKZFPFI-ZQRNZMOACJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10101-53-8 "CAS Registry Number" xref: CiteXplore:2415590 "PubMed citation" xref: Gmelin:1963325 "Gmelin Registry Number" xref: Gmelin:44033 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10101-53-8 "CAS Registry Number" is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:49544 ! chromium(3+) [Term] id: CHEBI:53472 name: copper(I) chloride def: "Chloride of copper in which the metal is in the +1 oxidation state." [] synonym: "Cl[Cu]" RELATED SMILES [ChEBI:] synonym: "ClCu" RELATED FORMULA [ChEBI:] synonym: "Copper chloride" RELATED [ChemIDplus:] synonym: "Copper chloride (CuCl)" RELATED [ChemIDplus:] synonym: "Copper monochloride" RELATED [ChemIDplus:] synonym: "copper(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Copper(1+) chloride" RELATED [ChemIDplus:] synonym: "Copper(I) chloride" EXACT [ChemIDplus:] synonym: "copper(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu-lyt" RELATED [NIST Chemistry WebBook:] synonym: "CuCl" RELATED [NIST Chemistry WebBook:] synonym: "Cuproid" RELATED [NIST Chemistry WebBook:] synonym: "Cuprous chloride" RELATED [ChemIDplus:] synonym: "Dicopper dichloride" RELATED [ChemIDplus:] synonym: "InChI=1/ClH.Cu/h1H;/q;+1/p-1/fCl.Cu/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=OXBLHERUFWYNTN-DYUYZNKBCE" RELATED InChIKey [ChEBI:] xref: Beilstein:8127933 "Beilstein Registry Number" xref: ChemIDplus:7758-89-6 "CAS Registry Number" xref: CiteXplore:10444249 "PubMed citation" xref: Gmelin:13676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7758-89-6 "CAS Registry Number" is_a: CHEBI:36093 ! inorganic chloride salt relationship: has_part CHEBI:49552 ! copper(1+) relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33904 ! molluscicide [Term] id: CHEBI:53473 name: beryllium sulfate def: "A compound of beryllium and sulfate in which the ratio of beryllium (in the +2 oxidation state) to sulfate is 1:1." [] synonym: "[Be++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "BeO4S" RELATED FORMULA [ChEBI:] synonym: "Beryllium sulfate" EXACT [ChemIDplus:] synonym: "beryllium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Beryllium sulphate" RELATED [ChemIDplus:] synonym: "BeSO4" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/Be.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fBe.O4S/qm;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KQHXBDOEECKORE-XHAJIQDGCO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:13510-49-1 "CAS Registry Number" xref: CiteXplore:11207315 "PubMed citation" xref: CiteXplore:11423174 "PubMed citation" xref: CiteXplore:11897645 "PubMed citation" xref: CiteXplore:16951350 "PubMed citation" xref: CiteXplore:18250483 "PubMed citation" xref: CiteXplore:18768897 "PubMed citation" xref: CiteXplore:2469014 "PubMed citation" xref: Gmelin:8296 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13510-49-1 "CAS Registry Number" is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:30502 ! beryllium(2+) [Term] id: CHEBI:53474 name: lithium sulfate def: "A compound of lithium and sulfate in which the ratio of lithium (+1) to sulfate is 2:1." [] synonym: "[Li+].[Li+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "dilithium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dilthium sulfate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2Li.O4S/q2m;-2" RELATED InChI [ChEBI:] synonym: "InChIKey=INHCSSUBVCNVSK-RUPIMFHACB" RELATED InChIKey [ChEBI:] synonym: "Li2O4S" RELATED FORMULA [ChEBI:] synonym: "Li2SO4" RELATED [NIST Chemistry WebBook:] synonym: "Lithiophor" RELATED [NIST Chemistry WebBook:] synonym: "Lithium sulfate" EXACT [KEGG DRUG:] synonym: "Lithium sulphate" RELATED [ChemIDplus:] xref: ChemIDplus:10377-48-7 "CAS Registry Number" xref: CiteXplore:2469014 "PubMed citation" xref: Gmelin:6364 "Gmelin Registry Number" xref: KEGG DRUG:10377-48-7 "CAS Registry Number" xref: KEGG DRUG:D08137 "KEGG DRUG" xref: NIST Chemistry WebBook:10377-48-7 "CAS Registry Number" is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:49713 ! lithium(1+) relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:53479 name: zirconyl chloride def: "A zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines." [] synonym: "Chlorozirconyl" RELATED [ChemIDplus:] synonym: "Cl2OZr" RELATED FORMULA [ChEBI:] synonym: "Cl[Zr](Cl)=O" RELATED SMILES [ChEBI:] synonym: "dichloro(oxo)zirconium" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichlorooxozirconium" RELATED [ChemIDplus:] synonym: "InChI=1/2ClH.O.Zr/h2*1H;;/q;;;+2/p-2/f2Cl.O.Zr/h2*1h;;/q2*-1;;m" RELATED InChI [ChEBI:] synonym: "InChIKey=IPCAPQRVQMIMAN-IVDGIGAICM" RELATED InChIKey [ChEBI:] synonym: "Zirconium chloride oxide" RELATED [ChemIDplus:] synonym: "Zirconium dichloride oxide" RELATED [ChemIDplus:] synonym: "Zirconium oxychloride" RELATED [ChemIDplus:] synonym: "Zirconium oxydichloride" RELATED [ChemIDplus:] synonym: "ZrCl2O" RELATED [ChemIDplus:] synonym: "ZrOCl2" RELATED [ChemIDplus:] xref: ChemIDplus:7699-43-6 "CAS Registry Number" xref: CiteXplore:2469014 "PubMed citation" xref: Gmelin:1041792 "Gmelin Registry Number" xref: Gmelin:42782 "Gmelin Registry Number" xref: Gmelin:9649 "Gmelin Registry Number" is_a: CHEBI:51001 ! zirconium coordination entity [Term] id: CHEBI:53480 name: N-acetyl-D-galactosaminitol def: "A 2-deoxyhexitol compoind with the 2-hydroxy substituent replaced by an acetamido group." [] synonym: "2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N1" RELATED [ChEBI:] synonym: "InChI=1/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAICOVNOFPYLS-PPCOJEADDC" RELATED InChIKey [ChEBI:] synonym: "N-Acetylgalactosaminitol" RELATED [ChemIDplus:] xref: Beilstein:1727006 "Beilstein Registry Number" xref: ChemIDplus:10486-91-6 "CAS Registry Number" xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:53547 ! 2-deoxyhexitol [Term] id: CHEBI:53481 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc def: "A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all having beta-D-configuration." [] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=AXQLFFDZXPOFPO-SZDVWYPNDB" RELATED InChIKey [ChEBI:] xref: CiteXplore:1398682 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:53482 name: 2-O-(N-acetyl-alpha-D-galactosaminyl)-L-fucitol def: "A 2-deoxy-D-galactoside consisting of N-acetyl-D-galactosamine attached to L-fucitol via an alpha-(1->2)-linkage." [] synonym: "2-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-fucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N2" RELATED [ChemIDplus:] synonym: "InChI=1/C14H27NO10/c1-5(18)10(20)11(21)7(3-16)24-14-9(15-6(2)19)13(23)12(22)8(4-17)25-14/h5,7-14,16-18,20-23H,3-4H2,1-2H3,(H,15,19)/t5-,7+,8+,9+,10+,11-,12-,13+,14-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTJYIQPAPFUOJH-DVZSQIAQDW" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:53483 ! 2-deoxy-D-galactoside [Term] id: CHEBI:53483 name: 2-deoxy-D-galactoside def: "A D-galactoside compound with the 2-hydroxy substituent either absent or replaced by a different functional group." [] synonym: "2-deoxy-D-galactosides" RELATED [ChEBI:] is_a: CHEBI:20961 ! D-galactoside [Term] id: CHEBI:53484 name: 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol def: "A 2-deoxy-D-glucoside consisting of N-acetyl-D-glucosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." [] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N3" RELATED [ChEBI:] synonym: "InChI=1/C16H30N2O11/c1-6(22)17-8(3-19)15(12(25)9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12-,13+,14+,15+,16?/m0/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=AKLNVEONUQARCW-LVDJFDNFDZ" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:19555 ! 2-deoxy-D-glucoside [Term] id: CHEBI:53485 name: N-acetyl-D-galactosaminyl-(1->4)-(N-acetyl-D-galactosaminyl)-(1->3)-N-acetyl-D-galactosaminitol def: "An amino disaccharide compound consisting of N-acetyl-D-galactosaminyl-(1->4)-N-acetyl-D-galactosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." [] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H43N3O16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N4a" RELATED [ChEBI:] synonym: "InChI=1/C24H43N3O16/c1-8(32)25-11(4-28)21(17(36)12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h11-24,28-31,35-39H,4-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23?,24?/m0/s1/f/h25-27H" RELATED InChI [ChEBI:] synonym: "InChIKey=XKCFKZFWLHKQKE-XRNXPECWDT" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:53486 name: all-cis-icosa-8,11,14-trienoic acid alt_id: CHEBI:43587 alt_id: CHEBI:603632 alt_id: CHEBI:603655 def: "The all-cis-isomer of a C20 polyunsaturated fatty acid having three double bonds in the 8-, 11- and 14-positions." [] synonym: "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(8Z,11Z,14Z)-Icosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z,Z,Z)-8,11,14-Eicosatrienoate" RELATED [KEGG COMPOUND:] synonym: "(Z,Z,Z)-8,11,14-Eicosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z,Z,Z)-8,11,14-Icosatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "8,11,14-Eicosatrienoate" RELATED [KEGG COMPOUND:] synonym: "8,11,14-Eicosatrienoic Acid" RELATED [DrugBank:] synonym: "8,11,14-Icosatrienoate" RELATED [KEGG COMPOUND:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-8,11,14-eicosatrienoic acid" RELATED [ChEBI:] synonym: "DGLA" RELATED [DrugBank:] synonym: "Dihomo-gamma-linolenic acid" RELATED [KEGG COMPOUND:] synonym: "gamma-Homolinolenic acid" RELATED [DrugBank:] synonym: "Homo-gamma-linolenic acid" RELATED [SUBMITTER:] synonym: "InChI=1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOBAELRKJCKHQD-BOOOZLISDC" RELATED InChIKey [ChEBI:] xref: Beilstein:1913514 "Beilstein Registry Number" xref: DrugBank:DB00154 "DrugBank" xref: KEGG COMPOUND:C03242 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030158 "LIPID MAPS instance" xref: PDBeChem:LAX "PDBeChem" is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:36036 ! icosatrienoic acid relationship: has_role CHEBI:50733 ! nutraceutical [Term] id: CHEBI:53487 name: all-cis-docosa-7,10,13,16-tetraenoic acid def: "The all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions." [] synonym: "(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(All-Z)-7,10,13,16-docosatetraenoic acid" RELATED [ChEBI:] synonym: "7,10,13,16-Docosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "7Z,10Z,13Z,16Z-docosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "adrenic acid" RELATED [SUBMITTER:] synonym: "C22H36O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=TWSWSIQAPQLDBP-YBOJJYLWDE" RELATED InChIKey [ChEBI:] xref: Beilstein:1914611 "Beilstein Registry Number" xref: ChemIDplus:28874-58-0 "CAS Registry Number" xref: KEGG COMPOUND:28874-58-0 "CAS Registry Number" xref: KEGG COMPOUND:C16527 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030178 "LIPID MAPS instance" is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid [Term] id: CHEBI:53488 name: all-cis-7,10,13,16,19-docosapentaenoic acid alt_id: CHEBI:602479 def: "The all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions." [] synonym: "(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(all Z)-7,10,13,16,19-Docosapentaenoic acid" RELATED [ChemIDplus:] synonym: "C22H34O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-7,10,13,16,19-Docosapentaenoic acid" RELATED [ChemIDplus:] synonym: "Clupanodonic acid" RELATED [SUBMITTER:] synonym: "docosapentaenoic acid" RELATED [SUBMITTER:] synonym: "DPA" RELATED [SUBMITTER:] synonym: "InChI=1/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=YUFFSWGQGVEMMI-UNLTXNQGDM" RELATED InChIKey [ChEBI:] xref: Beilstein:2287314 "Beilstein Registry Number" xref: ChemIDplus:24880-45-3 "CAS Registry Number" xref: KEGG COMPOUND:24880-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C16513 "KEGG COMPOUND" xref: LIPID MAPS:LMFA04000044 "LIPID MAPS instance" is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid [Term] id: CHEBI:53489 name: D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc-(1->3)-D-GalNAc-ol def: "A trisaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." [] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H56N4O21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N4b" RELATED [ChEBI:] synonym: "InChI=1/C32H56N4O21/c1-10(42)33-14(5-37)27(22(47)15(46)6-38)55-32-21(36-13(4)45)29(57-31-20(35-12(3)44)26(51)24(49)17(8-40)53-31)28(18(9-41)54-32)56-30-19(34-11(2)43)25(50)23(48)16(7-39)52-30/h14-32,37-41,46-51H,5-9H2,1-4H3,(H,33,42)(H,34,43)(H,35,44)(H,36,45)/t14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?/m0/s1/f/h33-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVDUNSWPZDVEGG-UKBPDTPWDL" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:53490 name: N-formyl-L-methionyl-L-leucyl-L-phenylalanine def: "A tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor." [] synonym: "[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C21H31N3O5S" RELATED FORMULA [ChEBI:] synonym: "F-Met-leu-phe" RELATED [ChemIDplus:] synonym: "fMetLeuPhe" RELATED [SUBMITTER:] synonym: "fMLF" RELATED [SUBMITTER:] synonym: "fMLP" RELATED [SUBMITTER:] synonym: "InChI=1/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h22-24,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRQROPMIIGLWRP-NTXJAGSHDU" RELATED InChIKey [ChEBI:] synonym: "N-formyl-L-methionyl-L-leucyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyl-Met-Leu-Phe" RELATED [SUBMITTER:] synonym: "N-Formyl-methionyl-leucyl-phenylalanine" RELATED [ChemIDplus:] synonym: "N-Formylmethionine leucyl-phenylalanine" RELATED [ChemIDplus:] xref: Beilstein:2315783 "Beilstein Registry Number" xref: Beilstein:8023425 "Beilstein Registry Number" xref: ChemIDplus:59880-97-6 "CAS Registry Number" xref: KEGG COMPOUND:59880-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C11596 "KEGG COMPOUND" is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:53492 name: poly(glycolic acid) def: "A polymer composed of repeating hydroxyacetic acid units." [] synonym: "(C2H2O2)n" RELATED FORMULA [ChEBI:] synonym: "Acide polyglycolique" RELATED INN [ChemIDplus:] synonym: "Acido poliglicolico" RELATED INN [ChemIDplus:] synonym: "Acidum polyglycolicum" RELATED INN [ChemIDplus:] synonym: "Glycolic acid polymer" RELATED [ChemIDplus:] synonym: "Hydroxyacetic acid homopolymer" RELATED [ChemIDplus:] synonym: "Poly(oxycarbonylmethylene)" RELATED [ChemIDplus:] synonym: "Poly(p-dioxane-2,5-dione)" RELATED [ChemIDplus:] synonym: "poly[oxy(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyglycolic acid" RELATED INN [KEGG DRUG:] synonym: "polyglycolic acid" RELATED [SUBMITTER:] synonym: "polyglycolide" RELATED [SUBMITTER:] xref: ChemIDplus:26009-03-0 "CAS Registry Number" xref: KEGG DRUG:26009-03-0 "CAS Registry Number" xref: KEGG DRUG:D05557 "KEGG DRUG" xref: NIST Chemistry WebBook:26009-03-0 "CAS Registry Number" is_a: CHEBI:26178 ! polyester [Term] id: CHEBI:53493 name: poly(D,L-lactic acid-co-glycolic acid) def: "A copolymer composed of 2-hydroxypropanoyl and 2-hydroxyacetyl units." [] synonym: "(+-)-2-Hydroxypropanoic acid - hydroxyacetic acid copolymer" RELATED [ChemIDplus:] synonym: "DL-Lactic acid - glycolic acid copolymer" RELATED [ChemIDplus:] synonym: "Glycolic acid - lactic acid copolymer" RELATED [ChemIDplus:] synonym: "Glycolic-lactic acid polyester" RELATED [ChemIDplus:] synonym: "poly(D,L-lactic-co-glycolic acid)" RELATED [SUBMITTER:] synonym: "poly(DL-lactic-co-glycolic acid)" RELATED [SUBMITTER:] synonym: "Poly(glycolic acid - lactic acid)" RELATED [ChemIDplus:] synonym: "poly(lactic acid-co-glycolic acid)" RELATED [SUBMITTER:] synonym: "poly(lactide-co-glycolide)" RELATED [SUBMITTER:] synonym: "Polyglactin 370" RELATED [ChemIDplus:] synonym: "Polyglactin 910" RELATED [ChemIDplus:] xref: Beilstein:8189208 "Beilstein Registry Number" xref: ChemIDplus:26780-50-7 "CAS Registry Number" xref: ChemIDplus:34346-01-5 "CAS Registry Number" xref: KEGG DRUG:26780-50-7 "CAS Registry Number" xref: KEGG DRUG:D05556 "KEGG DRUG" xref: KEGG DRUG:D06487 "KEGG DRUG" is_a: CHEBI:26178 ! polyester is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53494 name: D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-D-GalNAc-ol def: "A branched tetrasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage." [] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->2)-L-fucosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H66N4O25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N5a" RELATED [ChEBI:] synonym: "InChI=1/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)65-32-20(10-47)63-37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)23(42-15(5)51)33(32)66-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35?,36?,37?,38?/m0/s1/f/h39-42H" RELATED InChI [ChEBI:] synonym: "InChIKey=KTORCXNYVSITPJ-QXZCLGOCDJ" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:53495 name: D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol def: "An oligosaccharide compound consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages." [] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H69N5O26" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N6" RELATED [ChEBI:] synonym: "InChI=1/C40H69N5O26/c1-12(51)41-17(6-46)34(69-40-26(45-16(5)55)33(63)36(22(10-50)68-40)71-39-24(43-14(3)53)31(61)29(59)20(8-48)66-39)27(57)18(56)11-64-37-25(44-15(4)54)32(62)35(21(9-49)67-37)70-38-23(42-13(2)52)30(60)28(58)19(7-47)65-38/h17-40,46-50,56-63H,6-11H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37?,38?,39?,40?/m0/s1/f/h41-45H" RELATED InChI [ChEBI:] synonym: "InChIKey=BEMKYWCTWHPNFW-HPHZRWFRDB" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:53497 name: poly(butyl 2-cyanoacrylate) def: "A polymer composed of repeating butyl 2-cyanopropanoate units." [] synonym: "(C8H11NO2)n" RELATED FORMULA [ChEBI:] synonym: "PBCA" RELATED [SUBMITTER:] synonym: "poly(butyl cyanoacrylate)" RELATED [SUBMITTER:] synonym: "poly(butylcyanoacrylate)" RELATED [SUBMITTER:] synonym: "polybutylcyanoacrylate" RELATED [SUBMITTER:] synonym: "Polybutylcyanoacrylate nanoparticles" RELATED [ChemIDplus:] xref: Beilstein:8677100 "Beilstein Registry Number" xref: Beilstein:8972871 "Beilstein Registry Number" xref: Beilstein:9473771 "Beilstein Registry Number" xref: ChemIDplus:25154-80-7 "CAS Registry Number" xref: KEGG COMPOUND:25154-80-7 "CAS Registry Number" xref: KEGG COMPOUND:C13415 "KEGG COMPOUND" is_a: CHEBI:51134 ! acrylic polymer relationship: has_role CHEBI:53337 ! tissue adhesive [Term] id: CHEBI:53498 name: triacetylcellulose def: "A (1->4)-beta-D-glucan compound formed by total acetylation of cellulose." [] synonym: "cellulose triacetate" RELATED [SUBMITTER:] synonym: "InChI=1/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNLVGZFZQQXQNW-ADJNRHBOBH" RELATED InChIKey [ChEBI:] synonym: "TAC" RELATED [SUBMITTER:] xref: Beilstein:8193428 "Beilstein Registry Number" xref: ChemIDplus:9012-09-3 "CAS Registry Number" xref: NIST Chemistry WebBook:9012-09-3 "CAS Registry Number" is_a: CHEBI:28793 ! beta-D-glucan relationship: has_functional_parent CHEBI:18246 ! (1->4)-beta-D-glucan [Term] id: CHEBI:53499 name: D-GalNAc-(1->4)-D-GlcNAc-(1->6)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->3)]-D-GalNAc-ol def: "An oligosaccharide compound consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->4)-D-GlcNAc moiety attached via a (1->6)-linkage and a [D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moiety attached via a (1->3)-linkage." [] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[6-deoxy-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H79N5O30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N7a" RELATED [ChEBI:] synonym: "InChI=1/C46H79N5O30/c1-13-29(63)36(70)37(71)46(73-13)81-41-28(51-18(6)61)45(77-24(11-56)40(41)80-44-26(49-16(4)59)34(68)32(66)22(9-54)75-44)78-38(19(7-52)47-14(2)57)30(64)20(62)12-72-42-27(50-17(5)60)35(69)39(23(10-55)76-42)79-43-25(48-15(3)58)33(67)31(65)21(8-53)74-43/h13,19-46,52-56,62-71H,7-12H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)/t13-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41+,42?,43?,44?,45?,46?/m0/s1/f/h47-51H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGNPKBLOCYSIMC-AMQBGOLLDU" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:53500 name: D-GalNAc-(1->4)-[L-Fuc-(1->3)]D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->6)]-D-GalNAc-ol def: "An oligosaccharide compound consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages." [] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H89N5O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(OC[C@@H](O)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](OC4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N7b" RELATED [ChEBI:] synonym: "InChI=1/C52H89N5O34/c1-14-31(69)38(76)40(78)51(81-14)90-45-29(56-19(6)66)47(85-25(11-61)43(45)88-48-27(54-17(4)64)36(74)34(72)23(9-59)83-48)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)46(91-52-41(79)39(77)32(70)15(2)82-52)44(26(12-62)86-50)89-49-28(55-18(5)65)37(75)35(73)24(10-60)84-49/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47?,48?,49?,50?,51?,52?/m0/s1/f/h53-57H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTRMCNRIZOQICT-GADCALRIDD" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:53501 name: D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-[L-Fuc-(1->6)]-D-GalNAc-ol def: "An oligosaccharide compound consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage." [] synonym: "2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->2)-6-deoxy-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[6-deoxy-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H89N5O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(OC[C@@H](O)[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "HPG-Beta2-N8" RELATED [ChEBI:] synonym: "InChI=1/C52H89N5O34/c1-14-31(69)39(77)41(79)51(81-14)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)45(90-49-29(56-19(6)66)44(36(74)25(11-61)85-49)89-47-27(54-17(4)64)37(75)34(72)23(9-59)83-47)43(26(12-62)86-50)88-52-46(40(78)32(70)15(2)82-52)91-48-28(55-18(5)65)38(76)35(73)24(10-60)84-48/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+,46-,47?,48?,49?,50?,51?,52?/m0/s1/f/h53-57H" RELATED InChI [ChEBI:] synonym: "InChIKey=CIHPFIYIIHMXNU-FYJHPVFHDZ" RELATED InChIKey [ChEBI:] xref: CiteXplore:2817893 "PubMed citation" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:53502 name: beryllium sulfate tetrahydrate def: "A hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4." [] synonym: "[Be++].O.O.O.O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "BeH8O8S" RELATED FORMULA [ChEBI:] synonym: "Beryllium monosulfate tetrahydrate" RELATED [ChemIDplus:] synonym: "Beryllium sulfate tetrahydrate" EXACT [ChemIDplus:] synonym: "beryllium sulfate tetrahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Beryllium sulfate, tetrahydrate (1:1:4)" RELATED [ChemIDplus:] synonym: "beryllium sulfate--water (1/4)" EXACT IUPAC_NAME [IUPAC:] synonym: "Beryllium sulphate tetrahydrate" RELATED [ChemIDplus:] synonym: "InChI=1/Be.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2/fBe.O4S.4H2O/qm;-2;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=DIMYTQPLZWDZFE-GREJACNACK" RELATED InChIKey [ChEBI:] xref: ChemIDplus:7787-56-6 "CAS Registry Number" xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:38154 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:53473 ! beryllium sulfate [Term] id: CHEBI:53503 name: cobalt chloride hexahydrate def: "A hydrate of cobalt chloride containing cobalt (in +2 oxidation state), chloride and water moieties in the ratio 1:2:6." [] synonym: "Cl2CoH12O6" RELATED FORMULA [ChEBI:] synonym: "Cobalt chloride hexahydrate" EXACT [ChemIDplus:] synonym: "Cobalt dichloride hexahydrate" RELATED [ChemIDplus:] synonym: "cobalt(2+) dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cobalt(II) chloride hexahydrate" RELATED [ChemIDplus:] synonym: "Cobalt(II) chloride--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2/f2Cl.Co.6H2O/h2*1h;;;;;;;/q2*-1;m;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=GFHNAMRJFCEERV-FDZMCPHGCW" RELATED InChIKey [ChEBI:] synonym: "O.O.O.O.O.O.[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:] xref: ChemIDplus:7791-13-1 "CAS Registry Number" xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:16833 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:35696 ! cobalt dichloride [Term] id: CHEBI:53504 name: nickel sulfate heptahydrate def: "A hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7." [] synonym: "H14NiO11S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fNi.O4S.7H2O/qm;-2;;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OGKAGKFVPCOHQW-XAALFCIDCT" RELATED InChIKey [ChEBI:] synonym: "nickel sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel(2+) sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "nickel(2+) sulfate heptahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel(II) sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "Nickelous sulfate heptahydrate" RELATED [ChemIDplus:] synonym: "O.O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:10101-98-1 "CAS Registry Number" xref: CiteXplore:11207315 "PubMed citation" xref: Gmelin:10712 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:53001 ! nickel sulfate [Term] id: CHEBI:53505 name: 2-methoxypropane def: "An ether compound having methyl and isopropyl as the two alkyl groups." [] synonym: "2-methoxypropane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "COC(C)C" RELATED SMILES [ChEBI:] synonym: "i-C3H7OCH3" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H10O/c1-4(2)5-3/h4H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMGHERXMTMUMMV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Isopropyl methyl ether" RELATED [ChemIDplus:] synonym: "Methyl isopropyl ether" RELATED [ChemIDplus:] xref: Beilstein:1696912 "Beilstein Registry Number" xref: ChemIDplus:598-53-8 "CAS Registry Number" xref: Gmelin:1420129 "Gmelin Registry Number" xref: NIST Chemistry WebBook:598-53-8 "CAS Registry Number" is_a: CHEBI:25698 ! ether [Term] id: CHEBI:53506 name: 2,4,5-trinitrobenzenesulfonic acid def: "A benzenesulfonic acid compound with three nitro substituents in the 2-, 4- and 5-positions." [] synonym: "2,4,5-trinitrobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O9S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N3O9S/c10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13/h1-2H,(H,16,17,18)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HUPDIVYMUZMPMO-WYUMXYHSCD" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1cc(c(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "TNBS" RELATED [ChEBI:] xref: Beilstein:2775827 "Beilstein Registry Number" xref: CiteXplore:9326394 "PubMed citation" is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:53507 name: aromatic diazonium ion def: "A diazonium ion where one of the diazonium nitrogen atoms is connected to an aromatic group." [] synonym: "aromatic diazonium ions" RELATED [ChEBI:] synonym: "aryldiazonium ion" RELATED [SUBMITTER:] synonym: "aryldiazonium ions" RELATED [ChEBI:] is_a: CHEBI:50343 ! diazonium ion [Term] id: CHEBI:53508 name: thyroxine sulfate def: "An iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function." [] synonym: "C15H11I4NO7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/f/h21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYXIJUZWSSQICT-NPQUBYNZCY" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1cc(I)c(Oc2cc(I)c(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "T4 Sulfate" RELATED [ChemIDplus:] synonym: "T4S" RELATED [SUBMITTER:] synonym: "thyroxine 4-sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Thyroxine-4-sulfate" RELATED [ChemIDplus:] xref: ChemIDplus:77074-49-8 "CAS Registry Number" is_a: CHEBI:24864 ! iodothyronine relationship: has_functional_parent CHEBI:30660 ! thyroxine [Term] id: CHEBI:53509 name: erlotinib hydrochloride def: "A quinazoline hydrochloride compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions." [] synonym: "4-(m-Ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazoline monohydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" RELATED SMILES [ChEBI:] synonym: "C22H24ClN3O4" RELATED FORMULA [ChEBI:] synonym: "Erlotinib HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H/fC22H23N3O4.Cl.H/h25H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GTTBEUCJPZQMDZ-VSPLDZCPCT" RELATED InChIKey [ChEBI:] synonym: "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8813963 "Beilstein Registry Number" xref: ChemIDplus:183319-69-9 "CAS Registry Number" xref: DrugBank:DB00530 "DrugBank" xref: KEGG DRUG:183319-69-9 "CAS Registry Number" xref: KEGG DRUG:D04023 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:114785 ! erlotinib relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:53510 name: N-(1-naphthyl)ethylenediamine def: "An N-substituted ethylenediamine compound having 1-naphthyl as the substituent." [] synonym: "C12H14N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NULAJYZBOLVQPQ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "N-(1-naphthyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCNc1cccc2ccccc12" RELATED SMILES [ChEBI:] xref: Beilstein:2803527 "Beilstein Registry Number" xref: ChemIDplus:551-09-7 "CAS Registry Number" is_a: CHEBI:50441 ! N-substituted diamine [Term] id: CHEBI:53511 name: block copolymer def: "A polymer which is composed of two or more blocks of homopolymers in a linear sequence." [] synonym: "block co-polymer" RELATED [SUBMITTER:] synonym: "block co-polymers" RELATED [ChEBI:] synonym: "block copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53512 name: diblock copolymer def: "A polymer composed of two blocks of homopolymers in a linear sequence." [] synonym: "di-block co-polymer" RELATED [SUBMITTER:] synonym: "di-block co-polymers" RELATED [ChEBI:] synonym: "di-block copolymer" RELATED [SUBMITTER:] synonym: "di-block copolymers" RELATED [ChEBI:] synonym: "diblock copolymers" RELATED [ChEBI:] xref: Beilstein:10763624 "Beilstein Registry Number" is_a: CHEBI:53511 ! block copolymer [Term] id: CHEBI:53513 name: triblock copolymer def: "A polymer composed of three blocks of homopolymers in a linear sequence." [] synonym: "tri-block co-polymer" RELATED [SUBMITTER:] synonym: "tri-block co-polymers" RELATED [ChEBI:] synonym: "tri-block copolymer" RELATED [SUBMITTER:] synonym: "tri-block copolymers" RELATED [ChEBI:] synonym: "triblock copolymers" RELATED [ChEBI:] is_a: CHEBI:53511 ! block copolymer [Term] id: CHEBI:53514 name: pluronic def: "A triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) flanked by two hydrophilic chains of poly(ethylene oxide)." [] synonym: "PEO-b-PPO-b-PEO" RELATED [SUBMITTER:] synonym: "PEO-block-PPO-block-PEO" RELATED [SUBMITTER:] synonym: "pluronics" RELATED [SUBMITTER:] synonym: "poloxamer" RELATED [SUBMITTER:] synonym: "poloxamers" RELATED [SUBMITTER:] xref: Beilstein:8196769 "Beilstein Registry Number" is_a: CHEBI:53513 ! triblock copolymer [Term] id: CHEBI:53515 name: pluronic P-123 def: "A triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) (70 units) flanked by two hydrophilic chains of poly(ethylene oxide) (20 units each). A polymer with the formula HO[CH2CH2O]2O[CH2CH(CH3)O]70[CH2CH2O]2OH." [] synonym: "Block polyethylene-polypropylene glycol" RELATED [ChemIDplus:] synonym: "Block polyoxyethylene-polyoxypropylene" RELATED [ChemIDplus:] synonym: "Ethylene glycol-propylene glycol block copolymer" RELATED [ChemIDplus:] synonym: "InChI=1/C7H16O4/c1-7(11-5-3-9)6-10-4-2-8/h7-9H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OQNWUUGFAWNUME-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Pluronic P123" RELATED [SUBMITTER:] synonym: "Poloxamer" RELATED INN [ChemIDplus:] synonym: "Polyoxypropylene-polyoxyethylene block copolymer" RELATED [ChemIDplus:] synonym: "Propylene oxide ethylene oxide block polymer" RELATED [ChemIDplus:] xref: Beilstein:10779434 "Beilstein Registry Number" xref: ChemIDplus:106392-12-5 "CAS Registry Number" is_a: CHEBI:53514 ! pluronic relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:53516 name: statistical copolymer def: "A copolymer in which the sequential distribution of the monomeric units obeys known statistical laws." [] synonym: "statistical co-polymer" RELATED [SUBMITTER:] synonym: "statistical co-polymers" RELATED [ChEBI:] synonym: "statistical copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53517 name: alternating copolymer def: "A copolymer comprising two species of monomer distributed in an alternating sequence." [] synonym: "alternating co-polymer" RELATED [SUBMITTER:] synonym: "alternating co-polymers" RELATED [ChEBI:] synonym: "alternating copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53518 name: graft polymer def: "A polymer comprising molecules with one or more species of block connected to the main chain as side chains." [] synonym: "graft polymers" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53519 name: graft copolymer def: "A copolymer comprising molecules with one or more species of block connected to the main chain as side chains. The side chains contain at least one different species of monomer to the main chain." [] synonym: "graft co-polymer" RELATED [SUBMITTER:] synonym: "graft co-polymers" RELATED [ChEBI:] synonym: "graft copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53520 name: periodic copolymer def: "A copolymer consisting of macromolecules comprising more than two species of monomeric units in regular sequence." [] synonym: "periodic co-polymer" RELATED [SUBMITTER:] synonym: "periodic co-polymers" RELATED [ChEBI:] synonym: "periodic copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53521 name: random copolymer def: "A copolymer consisting of macromolecules in which the probability of finding a given monomeric unit at any given site in the chain is independent of the nature of the adjacent units." [] synonym: "random co-polymer" RELATED [SUBMITTER:] synonym: "random co-polymers" RELATED [ChEBI:] synonym: "random copolymers" RELATED [ChEBI:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53522 name: tactic polymer def: "A polymer with regularity or symmetry in the structural arrangement of its monomers." [] synonym: "steroregular polymer" RELATED [SUBMITTER:] synonym: "steroregular polymers" RELATED [ChEBI:] synonym: "tactic polymers" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53523 name: poly(2-hydroxyethyl methylacrylate-co-acrylic acid) def: "A copolymer composed of 2-hydroxyethyl 2-methylpropanoate and propanoic acid units." [] synonym: "poly(HEMA-co-AA)" RELATED [SUBMITTER:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53524 name: poly(m-phenylenevinylene-co-2,5-dioctyloxy-p-phenylenevinylene) def: "A polymer composed of repeating 2-[(E)-2-(3-ethenylphenyl)ethenyl]-1,4-bis(octyloxy)benzene units." [] synonym: "poly(m-phenylene vinylene-co-2,5-dioctyloxy-p-phenylene vinylene)" RELATED [SUBMITTER:] synonym: "poly(PmPV-co-DOctOPV)" RELATED [SUBMITTER:] synonym: "poly(PmPV-DOctOPV)" RELATED [SUBMITTER:] xref: Beilstein:8896722 "Beilstein Registry Number" xref: Beilstein:8898186 "Beilstein Registry Number" xref: Beilstein:9253836 "Beilstein Registry Number" is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53525 name: poly(styrene-co-methacrylic acid) def: "A copolymer composed of 2-methylpropanoic acid and ethylbenzene units." [] synonym: "poly(st-co-MAA)" RELATED [SUBMITTER:] synonym: "PS-MAA" RELATED [SUBMITTER:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53526 name: tritiated thymidine def: "Thymidine linked to the radioisotope tritium. Used to label DNA in the study of cellular and viral DNA synthesis." [] synonym: "(3)HTdR" RELATED [ChEBI:] synonym: "(3H)Thymidine" RELATED [ChemIDplus:] synonym: "Thymidine-(H-3)" RELATED [ChemIDplus:] synonym: "tritiated thymidines" RELATED [ChEBI:] xref: ChemIDplus:50-88-4 "CAS Registry Number" is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside relationship: has_functional_parent CHEBI:17748 ! thymidine [Term] id: CHEBI:53527 name: alpha-tritiated thymidine def: "A tritiated thymidine having the tritium label on the methyl group of the nucleobase." [] synonym: "(methyl-(3)H1)thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "C10H13N2O5T" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i1T/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQFYYKKMVGJFEH-UZNARFGKHZ" RELATED InChIKey [ChEBI:] synonym: "thymidine-Methyl-t" RELATED [ChemIDplus:] synonym: "Thymidine-methyl-T" RELATED [ChemIDplus:] synonym: "Tritiated methyl thymidine" RELATED [ChemIDplus:] xref: Beilstein:686301 "Beilstein Registry Number" xref: ChemIDplus:1148-63-6 "CAS Registry Number" is_a: CHEBI:53526 ! tritiated thymidine relationship: has_functional_parent CHEBI:17748 ! thymidine [Term] id: CHEBI:53533 name: (E,E)-2-methyl-6-oxohepta-2,4-dienol def: "The 7-hydroxy derivative of (3E)-6-methylhepta-3,5-dien-2-one." [] synonym: "(3E,5E)-7-hydroxy-6-methylhepta-3,5-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\C=C(/C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12O2/c1-7(6-9)4-3-5-8(2)10/h3-5,9H,6H2,1-2H3/b5-3+,7-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=CZHVRQOHHDVSOA-HJIKTHEYBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:51721 ! alpha,beta-unsaturated ketone is_a: CHEBI:51867 ! methyl ketone [Term] id: CHEBI:53534 name: poly(L-arginine) alt_id: CHEBI:8302 def: "A polymer composed of repeating L-arginyl units joined via peptide linkages." [] synonym: "(C8H18N4O)" RELATED FORMULA [ChEBI:] synonym: "poly-L-arginine" RELATED [SUBMITTER:] synonym: "poly[(+)-arginine]" RELATED [SUBMITTER:] synonym: "Polyarginine" RELATED [KEGG COMPOUND:] synonym: "poly{imino[(1R)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:25212-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C01952 "KEGG COMPOUND" is_a: CHEBI:53538 ! poly(arginine) relationship: is_enantiomer_of CHEBI:53535 ! poly(D-arginine) [Term] id: CHEBI:53535 name: poly(D-arginine) def: "A polymer composed of repeating D-arginyl units joined via peptide linkages." [] synonym: "(C8H18N4O)n" RELATED FORMULA [ChEBI:] synonym: "poly-D-arginine" RELATED [SUBMITTER:] synonym: "poly[(R)-arginine]" RELATED [SUBMITTER:] synonym: "poly{imino[(1S)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53538 ! poly(arginine) relationship: is_enantiomer_of CHEBI:53534 ! poly(L-arginine) [Term] id: CHEBI:53536 name: poly(alkylene oxide) def: "A polymer composed of repeating oxyalkylene units." [] synonym: "poly(alkylene oxide)s" RELATED [SUBMITTER:] synonym: "polyalkylene oxide" RELATED [SUBMITTER:] synonym: "polyalkylene oxides" RELATED [SUBMITTER:] is_a: CHEBI:53223 ! poly(ether) [Term] id: CHEBI:53537 name: poly(2-hydroxyethyl methacrylate) def: "A polymer composed of repeating 2-hydroxyethyl 2-methylpropanoate units." [] synonym: "(C6H10O3)n" RELATED FORMULA [ChEBI:] synonym: "Glycol methacrylate gel" RELATED [ChemIDplus:] synonym: "Hydroxymethacrylate gel" RELATED [ChemIDplus:] synonym: "PHEMA" RELATED [ChemIDplus:] synonym: "poly(2-hydroxyethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly-HEMA" RELATED [ChemIDplus:] synonym: "Polyglycol methacrylate" RELATED [ChemIDplus:] synonym: "Polyhydroxyethyl methacrylate" RELATED [ChemIDplus:] synonym: "poly{1-[(2-hydroxyethoxy)carbonyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8192026 "Beilstein Registry Number" xref: Beilstein:9613889 "Beilstein Registry Number" xref: ChemIDplus:25249-16-5 "CAS Registry Number" xref: NIST Chemistry WebBook:25249-16-5 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53538 name: poly(arginine) def: "A polymer composed of repeating arginyl units joined via peptide linkages." [] synonym: "(C8H18N4O)n" RELATED FORMULA [ChEBI:] synonym: "poly{imino[1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10419426 "Beilstein Registry Number" is_a: CHEBI:53224 ! poly(amide) [Term] id: CHEBI:53539 name: polymethylene-block-polystyrene def: "A diblock copolymer composed of methylene and ethyl benzene units." [] synonym: "PM-b-PS" RELATED [SUBMITTER:] synonym: "PM-block-PS" RELATED [SUBMITTER:] synonym: "poly(methylene-b-styrene)" RELATED [SUBMITTER:] synonym: "poly(methylene-block-styrene)" RELATED [SUBMITTER:] synonym: "polymethylene-b-polystyrene" RELATED [ChEBI:] synonym: "polymethylene-block-polystyrene" EXACT [SUBMITTER:] is_a: CHEBI:53512 ! diblock copolymer [Term] id: CHEBI:53540 name: poly(ethene-1,2-diyl) def: "A polymer composed of repeating ethene units." [] synonym: "(C2H2)n" RELATED FORMULA [ChEBI:] synonym: "poly(ethene-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinylene)" RELATED [SUBMITTER:] synonym: "polyacetylene" RELATED [SUBMITTER:] synonym: "polyvinylene" RELATED [SUBMITTER:] xref: Beilstein:8475681 "Beilstein Registry Number" xref: Beilstein:9186008 "Beilstein Registry Number" xref: ChemIDplus:25067-58-7 "CAS Registry Number" xref: NIST Chemistry WebBook:25067-58-7 "CAS Registry Number" is_a: CHEBI:53331 ! polyacetylene [Term] id: CHEBI:53541 name: diamino-poly(ethylene glycol) def: "A poly(ethylene glycol) terminated with -NH2 groups." [] synonym: "alpha-amino-omega-(2-aminoethyl)poly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "di-amino-PEG" RELATED [SUBMITTER:] synonym: "di-amino-poly(ethylene glycol)" RELATED [SUBMITTER:] synonym: "diamino-PEG" RELATED [SUBMITTER:] synonym: "InChI=1/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GXVUZYLYWKWJIM-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:10776905 "Beilstein Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:53542 name: nickel chloride hexahydrate def: "A hydrate of nickel chloride containing nickel (in the +2 oxidation state), chloride and water moeities in the ratio 1:2:6." [] synonym: "Cl2H12NiO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2/f2Cl.Ni.6H2O/h2*1h;;;;;;;/q2*-1;m;;;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=LAIZPRYFQUWUBN-GPHKFXFTCI" RELATED InChIKey [ChEBI:] synonym: "Nickel chloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel chloride hexahydrate" EXACT [ChemIDplus:] synonym: "nickel chloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "Nickel dichloride hexahydrate" RELATED [ChemIDplus:] synonym: "Nickel(II) chloride, hexahydrate" RELATED [ChemIDplus:] synonym: "O.O.O.O.O.O.[Cl-].[Cl-].[Ni++]" RELATED SMILES [ChEBI:] xref: ChemIDplus:7791-20-0 "CAS Registry Number" xref: CiteXplore:11739495 "PubMed citation" xref: CiteXplore:14734778 "PubMed citation" xref: Gmelin:10512 "Gmelin Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:34887 ! nickel dichloride [Term] id: CHEBI:53543 name: poly(p-dioxane) def: "A polymer composed of repeating 2-ethoxyethanol units." [] synonym: "(C4H8O2)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,4-dioxane)" RELATED [ChEBI:] synonym: "poly(oxyethyleneoxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "PPD" RELATED [SUBMITTER:] is_a: CHEBI:53223 ! poly(ether) [Term] id: CHEBI:53544 name: poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid] def: "A polymer composed of repeating 5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid units." [] synonym: "(C19H12O6S)n" RELATED FORMULA [ChEBI:] synonym: "poly[oxy(2-sulfo-1,4-phenylene)oxy-1,4-phenylenecarbonyl-1,4-phenylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "SPEEK" RELATED [SUBMITTER:] synonym: "sulfonated poly(ether-ether-ketone)s" RELATED [SUBMITTER:] is_a: CHEBI:53223 ! poly(ether) [Term] id: CHEBI:53545 name: poly(oxyethylene)-block-polystyrene def: "A diblock copolymer composed of adjacent blocks of poly(oxyethylene) and polystyrene." [] synonym: "PEG-b-PSS" RELATED [SUBMITTER:] synonym: "PEG-PSS" RELATED [SUBMITTER:] synonym: "PEO-b-PSS" RELATED [SUBMITTER:] synonym: "PEO-PSS" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol)-b-polystyrene" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol)-block-polystyrene" RELATED [SUBMITTER:] synonym: "poly(ethylene oxide)-b-polystyrene" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(ethylene glycol)" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(ethylene oxide)" RELATED [SUBMITTER:] synonym: "polystyrene-block-poly(ethylene glycol)" RELATED [SUBMITTER:] synonym: "polystyrene-block-poly(ethylene oxide)" RELATED [SUBMITTER:] synonym: "PSS-b-PEG" RELATED [SUBMITTER:] synonym: "PSS-b-PEO" RELATED [SUBMITTER:] synonym: "PSS-PEG" RELATED [SUBMITTER:] synonym: "PSS-PEO" RELATED [SUBMITTER:] is_a: CHEBI:53512 ! diblock copolymer [Term] id: CHEBI:53546 name: polystyrene-block-poly(acrylic acid) def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(acrylic acid)." [] synonym: "PAA-b-PSS" RELATED [SUBMITTER:] synonym: "PAA-block-PSS" RELATED [SUBMITTER:] synonym: "PAA-PSS" RELATED [SUBMITTER:] synonym: "poly(acrylic acid)-b-polystyrene" RELATED [SUBMITTER:] synonym: "poly(acrylic acid)-block-polystyrene" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(acrylic acid)" RELATED [SUBMITTER:] synonym: "PSS-b-PAA" RELATED [SUBMITTER:] synonym: "PSS-block-PAA" RELATED [SUBMITTER:] synonym: "PSS-PAA" RELATED [SUBMITTER:] xref: Beilstein:10420126 "Beilstein Registry Number" is_a: CHEBI:53512 ! diblock copolymer [Term] id: CHEBI:53547 name: 2-deoxyhexitol def: "A hexitol compound with the 2-hydroxy substituent either absent or replaced by a different functional group." [] synonym: "2-deoxyhexitols" RELATED [ChEBI:] is_a: CHEBI:24583 ! hexitol [Term] id: CHEBI:53548 name: methyl 3-(\{2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl}sulfanyl)propanoate def: "A tripartite compound comprising an alpha-D-galactose unit linked to GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]-ethyl moiety." [] synonym: "C20H35NO13S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO13S/c1-9(24)21-13-18(34-20-17(29)16(28)14(26)10(7-22)33-20)15(27)11(8-23)32-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)/t10-,11-,13-,14+,15-,16+,17-,18-,19-,20+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOPULQLGJBVLHZ-ZFNKDFCADZ" RELATED InChIKey [ChEBI:] synonym: "methyl 3-({2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl}sulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:1398682 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:53549 name: 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose def: "A pentasaccharide." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=DUKURNFHYQXCJG-DLWJQRLIDI" RELATED InChIKey [ChEBI:] xref: CiteXplore:1398682 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:53550 name: poly(propylene) def: "A polymer compose of repeating propane-1,2-diyl units." [] synonym: "(C3H6)n" RELATED FORMULA [ChEBI:] synonym: "1-Propene homopolymer" RELATED [ChemIDplus:] synonym: "Polipropene 25" RELATED [ChemIDplus:] synonym: "poly(1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(prop-1-ene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(propene)" RELATED [SUBMITTER:] synonym: "polypropene" RELATED [SUBMITTER:] synonym: "polypropylene" RELATED [SUBMITTER:] synonym: "PP" RELATED [SUBMITTER:] xref: Beilstein:8190492 "Beilstein Registry Number" xref: ChemIDplus:9003-07-0 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-07-0 "CAS Registry Number" is_a: CHEBI:53226 ! polyethylene [Term] id: CHEBI:53551 name: poly(methylene) def: "A polymer composed of repeating CH2 units." [] synonym: "(CH2)n" RELATED FORMULA [ChEBI:] synonym: "PM" RELATED [SUBMITTER:] synonym: "polymethylene" RELATED [SUBMITTER:] synonym: "polymethylene" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8539470 "Beilstein Registry Number" xref: ChemIDplus:25038-57-7 "CAS Registry Number" is_a: CHEBI:53225 ! poly(alkylene) [Term] id: CHEBI:53552 name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole synonym: "ClCC1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7ClN2/c5-3-4-6-1-2-7-4/h1-3H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFBPRBZDQSMTKG-BRMMOCHJCR" RELATED InChIKey [ChEBI:] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:53553 name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride synonym: "Cl[H].ClCC1=NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-3H2,(H,6,7);1H/f/h6H;" RELATED InChI [ChEBI:] synonym: "InChIKey=GHCCHMFFNHOXEU-GJURRKJECW" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:53552 ! 2-(chloromethyl)-4,5-dihydro-1H-imidazole [Term] id: CHEBI:53554 name: 4,4'-azodibenzenearsonic acid def: "The azo compound formed from arsanilic acid." [] synonym: "[(E)-diazene-1,2-diyldibenzene-4,1-diyl]bis(arsonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "ABA" RELATED [ChEBI:] synonym: "Azophenylarsonate" RELATED [ChemIDplus:] synonym: "C12H12As2N2O6" RELATED FORMULA [ChemIDplus:] synonym: "InChI=1/C12H12As2N2O6/c17-13(18,19)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)/b16-15+/f/h17-18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITRMROGJSNWFKO-NZMPMUPVDX" RELATED InChIKey [ChEBI:] synonym: "O[As](O)(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "p-ABA" RELATED [ChEBI:] synonym: "p-Azobenzenearsonate" RELATED [ChemIDplus:] synonym: "p-azophenylarsonate" RELATED [ChEBI:] synonym: "para-Azobenzenearsonate" RELATED [ChemIDplus:] xref: Beilstein:3161641 "Beilstein Registry Number" xref: ChemIDplus:7334-23-8 "CAS Registry Number" xref: CiteXplore:211841 "PubMed citation" xref: CiteXplore:6386988 "PubMed citation" xref: CiteXplore:6448896 "PubMed citation" xref: CiteXplore:6454743 "PubMed citation" is_a: CHEBI:22638 ! organoarsonic acid is_a: CHEBI:48959 ! monoazo compound relationship: has_functional_parent CHEBI:49477 ! arsanilic acid [Term] id: CHEBI:53555 name: toluene meta-diisocyanate def: "Toluene containing two isocyanato functional groups positioned meta to one another." [] synonym: "1,3-Diisocyanatomethylbenzene" RELATED [ChEBI:] synonym: "2,4/2,6-Toluene diisocyanate isomeric mixture" RELATED [ChemIDplus:] synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:] synonym: "Diisocyanatotoluene" RELATED [ChemIDplus:] synonym: "Methyl-m-phenylene isocyanate" RELATED [ChemIDplus:] synonym: "Methyl-meta-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "Methylphenylene isocyanate" RELATED [ChemIDplus:] synonym: "TDI" RELATED [ChemIDplus:] synonym: "TDI 80-20" RELATED [ChemIDplus:] synonym: "toluene diisocyaante" RELATED [ChEBI:] synonym: "Tolylene isocyanate" RELATED [ChemIDplus:] xref: ChemIDplus:26471-62-5 "CAS Registry Number" xref: CiteXplore:17042142 "PubMed citation" xref: CiteXplore:210646 "PubMed citation" is_a: CHEBI:53213 ! diisocyanate [Term] id: CHEBI:53556 name: toluene 2,4-diisocyanate def: "Toluene diisocyanate in which the isocyanato groups are at positions 2 and 4 of the benzene ring." [] synonym: "2,4-diisocyanato-1-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Diisocyanatotoluene" RELATED [ChemIDplus:] synonym: "2,4-TDI" RELATED [ChemIDplus:] synonym: "2,4-Toluene diisocyanate" RELATED [ChemIDplus:] synonym: "2,4-Tolylene diisocyanate" RELATED [ChemIDplus:] synonym: "4-Methyl-m-phenylene diisocyanate" RELATED [ChemIDplus:] synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1N=C=O)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DVKJHBMWWAPEIU-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Isocyanic acid, 4-methyl-m-phenylene ester" RELATED [ChemIDplus:] synonym: "TDI" RELATED [ChEBI:] synonym: "Toluylene-2,4-diisocyanate" RELATED [NIST Chemistry WebBook:] synonym: "Tolylene-2,4-diisocyanate" RELATED [NIST Chemistry WebBook:] xref: Beilstein:744602 "Beilstein Registry Number" xref: ChemIDplus:584-84-9 "CAS Registry Number" xref: CiteXplore:17042142 "PubMed citation" xref: CiteXplore:19647056 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: CiteXplore:9811173 "PubMed citation" xref: NIST Chemistry WebBook:584-84-9 "CAS Registry Number" is_a: CHEBI:53555 ! toluene meta-diisocyanate [Term] id: CHEBI:53557 name: toluene 2,6-diisocyanate def: "Toluene diisocyanate in which the isocyanato groups are at positions 2 and 6 of the benzene ring." [] synonym: "1,3-diisocyanato-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Diisocyanato-1-methylbenzene" RELATED [ChemIDplus:] synonym: "2,6-Diisocyanatotoluene" RELATED [ChemIDplus:] synonym: "2,6-TDI" RELATED [ChEBI:] synonym: "2,6-Toluene diisocyanate" RELATED [ChemIDplus:] synonym: "2-Methyl-meta-phenylene isocyanate" RELATED [ChemIDplus:] synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(cccc1N=C=O)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RUELTTOHQODFPA-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Isocyanic acid, 2-methyl-meta-phenylene ester" RELATED [ChemIDplus:] synonym: "m-Tolylene diisocyanate" RELATED [ChemIDplus:] synonym: "meta-Tolylene diisocyanate" RELATED [ChemIDplus:] synonym: "TDI" RELATED [ChEBI:] xref: Beilstein:2211546 "Beilstein Registry Number" xref: ChemIDplus:91-08-7 "CAS Registry Number" xref: CiteXplore:17042142 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: CiteXplore:7503403 "PubMed citation" xref: CiteXplore:9811173 "PubMed citation" is_a: CHEBI:53555 ! toluene meta-diisocyanate [Term] id: CHEBI:53558 name: D-lysine hydrochloride def: "The hydrochloride salt of D-lysine." [] synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-2,6-diaminohexanoic acid hydrochloride" RELATED [ChEBI:] synonym: "D-2,6-diaminohexanoic acid monohydrochloride" RELATED [ChEBI:] synonym: "D-Lys hydrochloride" RELATED [ChEBI:] synonym: "D-lysine HCl" RELATED [ChEBI:] synonym: "D-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Lysine monohydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m1./s1/f/h9H;" RELATED InChI [ChEBI:] synonym: "InChIKey=BVHLGVCQOALMSV-CBTYBMPFDY" RELATED InChIKey [ChEBI:] xref: Beilstein:4356907 "Beilstein Registry Number" xref: ChemIDplus:7274-88-6 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:16855 ! D-lysine [Term] id: CHEBI:53559 name: topoisomerase IV inhibitor def: "An inhibitor of DNA topoisomerase IV, which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands." [] synonym: "topoisomerase IV inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:53560 name: (R)-gatifloxacin def: "The (R)-enantiomer of gatifloxacin, an antibiotic of the fourth-generation fluoroquinolone family, that inhibits the bacterial topoisomerase type-II enzymes." [] synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22FN3O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(N2CCN[C@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "gatifloxacin" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBOMFCQGDBHNK-BEENKPFDDC" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01044 "DrugBank" is_a: CHEBI:5280 ! gatifloxacin relationship: is_enantiomer_of CHEBI:53562 ! (S)-gatifloxacin [Term] id: CHEBI:53562 name: (S)-gatifloxacin def: "The (S)-enantiomer of gatifloxacin, an antibiotic of the fourth-generation fluoroquinolone family, that inhibits the bacterial topoisomerase type-II enzymes." [] synonym: "1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22FN3O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(N2CCN[C@@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "gatifloxacin" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUBOMFCQGDBHNK-YSUSXCDHDS" RELATED InChIKey [ChEBI:] xref: Beilstein:9090393 "Beilstein Registry Number" xref: DrugBank:DB01044 "DrugBank" is_a: CHEBI:5280 ! gatifloxacin relationship: is_enantiomer_of CHEBI:53560 ! (R)-gatifloxacin [Term] id: CHEBI:53563 name: poly(4-iodostyrene) def: "A polymer composed of repeating 1-(4-iodophenyl)ethylene units." [] synonym: "(C8H7I)n" RELATED FORMULA [ChEBI:] synonym: "poly(1-iodo-4-vinylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(p-iodostyrene)" RELATED [SUBMITTER:] synonym: "poly[1-(4-iodophenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8971052 "Beilstein Registry Number" xref: Beilstein:8971898 "Beilstein Registry Number" is_a: CHEBI:53270 ! polystyrenes [Term] id: CHEBI:53564 name: poly(vinylethylene) def: "A polymer composed of repeating 1-vinylethylene units." [] synonym: "(C4H6)n" RELATED FORMULA [ChEBI:] synonym: "1,2-polybutadiene" RELATED [SUBMITTER:] synonym: "poly(1,2-butadiene)" RELATED [ChEBI:] synonym: "poly(1-vinylethylene)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10526584 "Beilstein Registry Number" xref: Beilstein:9754535 "Beilstein Registry Number" xref: Beilstein:9991846 "Beilstein Registry Number" is_a: CHEBI:53319 ! polybutadiene [Term] id: CHEBI:53565 name: poly[(mercaptopropyl)methylsiloxane] def: "A polymer composed of repeating methyl(3-sulfanylpropyl)siloxane units." [] synonym: "(C4H10OSSi)n" RELATED FORMULA [ChEBI:] synonym: "PMMS" RELATED [SUBMITTER:] synonym: "poly[(3-mercaptopropyl)methylsiloxane]" RELATED [SUBMITTER:] synonym: "poly{[methyl(3-sulfanylpropyl)silanediyl]oxy}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48140 ! silicone [Term] id: CHEBI:53566 name: poly[2-(2-methoxyethoxy)ethyl methacrylate] def: "A polymer composed of repeating 2-(2-methoxyethoxy)ethyl 2-methylpropanoate units." [] synonym: "(C9H16O4)n" RELATED FORMULA [ChEBI:] synonym: "poly(1-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(DEGMA)" RELATED [SUBMITTER:] synonym: "poly(di(ethylene glycol)methyl ether methacrylate)" RELATED [SUBMITTER:] synonym: "poly[2-(2-methoxyethoxy)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[di(ethylene glycol)methylether methacrylate]" RELATED [SUBMITTER:] synonym: "polyDEGMA" RELATED [SUBMITTER:] is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53567 name: poly(divinylbenzene) def: "A polymer composed of repeating phenylenediethylene units." [] synonym: "PDVB" RELATED [SUBMITTER:] synonym: "polydivinylbenzene" RELATED [SUBMITTER:] xref: Beilstein:10241599 "Beilstein Registry Number" xref: Beilstein:10241600 "Beilstein Registry Number" xref: Beilstein:10241601 "Beilstein Registry Number" is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53568 name: poly(p-divinylbenzene) def: "A polymer composed of repeating p-phenylenediethylene units." [] synonym: "(C10H10)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,4-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1,4-divinylbenzene)" RELATED [SUBMITTER:] synonym: "poly(para-divinylbenzene)" RELATED [SUBMITTER:] xref: Beilstein:11140986 "Beilstein Registry Number" is_a: CHEBI:53567 ! poly(divinylbenzene) [Term] id: CHEBI:53569 name: poly(o-divinylbenzene) def: "A polymer composed of repeating o-phenylenediethylene units." [] synonym: "(C10H10)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,2-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1,2-divinylbenzene)" RELATED [ChEBI:] synonym: "Poly(divinylbenzene)" RELATED [ChemIDplus:] synonym: "poly(ortho-divinylbenzene)" RELATED [SUBMITTER:] xref: ChemIDplus:9003-69-4 "CAS Registry Number" is_a: CHEBI:53567 ! poly(divinylbenzene) [Term] id: CHEBI:53570 name: poly(m-divinylbenzene) def: "A polymer composed of repeating m-phenylenediethylene units." [] synonym: "(C10H10)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,3-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1,3-divinylbenzene)" RELATED [ChEBI:] synonym: "poly(meta-divinylbenzene)" RELATED [SUBMITTER:] xref: Beilstein:10521968 "Beilstein Registry Number" is_a: CHEBI:53567 ! poly(divinylbenzene) [Term] id: CHEBI:53571 name: poly(acrylonitrile) def: "A polymer composed of repeating cyanoethylene units." [] synonym: "(C3H3N)n" RELATED FORMULA [ChEBI:] synonym: "Acrylonitrile homopolymer" RELATED [ChemIDplus:] synonym: "Acrylonitrile polymer" RELATED [ChemIDplus:] synonym: "PAN" RELATED [SUBMITTER:] synonym: "poly(1-cyanoethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "polyacrylonitrile" RELATED [SUBMITTER:] synonym: "polyacrylonitrile" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8389145 "Beilstein Registry Number" xref: Beilstein:8538132 "Beilstein Registry Number" xref: Beilstein:9253972 "Beilstein Registry Number" xref: ChemIDplus:25014-41-9 "CAS Registry Number" xref: NIST Chemistry WebBook:25014-41-9 "CAS Registry Number" is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53572 name: poly(vinyl butyral) def: "A polymer composed of repeating (2-propyl-1,3-dioxane-4,6-diyl)methylene units." [] synonym: "(C8H14O2)n" RELATED FORMULA [ChEBI:] synonym: "poly(vinyl butyral)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinylbutyral)" RELATED [SUBMITTER:] synonym: "poly[(2-propyl-1,3-dioxane-4,6-diyl)methylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyvinyl butyral" RELATED [SUBMITTER:] synonym: "polyvinylbutyral" RELATED [SUBMITTER:] synonym: "Tpf-37" RELATED [ChemIDplus:] xref: Beilstein:8757102 "Beilstein Registry Number" xref: ChemIDplus:63148-65-2 "CAS Registry Number" xref: ChemIDplus:81032-39-5 "CAS Registry Number" is_a: CHEBI:53242 ! vinyl polymer [Term] id: CHEBI:53573 name: poly[B-(methylamino)borazine] def: "A polymer composed of repeating (methylimino)[6-(methylamino)borazine-2,4-diyl]units." [] synonym: "(C2H10B3N5)n" RELATED FORMULA [ChEBI:] synonym: "polyMAB" RELATED [SUBMITTER:] synonym: "poly{(methylimino)[6-(methylamino)borazine-2,4-diyl]}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53574 name: poly(methyl methacrylate)-block-polystyrene def: "A diblock copolymer composed of adjacent blocks of poly(methyl methacrylate) and polystyrene." [] synonym: "C13H16O2" RELATED FORMULA [ChEBI:] synonym: "PMMA-b-PS" RELATED [SUBMITTER:] synonym: "PMMA-block-PS" RELATED [SUBMITTER:] synonym: "poly(methyl methacrylate)-block-poly(styrene)" RELATED [SUBMITTER:] synonym: "poly(styrene)-block-poly(methyl methacrylate)" RELATED [SUBMITTER:] synonym: "polystyrene-block-poly(methyl methacrylate)" RELATED [SUBMITTER:] synonym: "PS-b-PMMA" RELATED [SUBMITTER:] synonym: "PS-block-PMMA" RELATED [SUBMITTER:] is_a: CHEBI:53512 ! diblock copolymer [Term] id: CHEBI:53576 name: pyrimidine-2-thiol def: "Pyrimidine substituted at C-2 by a sulfanyl group." [] synonym: "2-Mercaptopyrimidine" RELATED [ChemIDplus:] synonym: "2-Pyrimidinethiol" RELATED [NIST Chemistry WebBook:] synonym: "2-Thiopyrimidine" RELATED [ChemIDplus:] synonym: "C4H4N2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBCQSNAFLVXVAY-QDQILVOLCR" RELATED InChIKey [ChEBI:] synonym: "pyrimidine-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sc1ncccn1" RELATED SMILES [ChEBI:] xref: Beilstein:742007 "Beilstein Registry Number" xref: ChemIDplus:1450-85-7 "CAS Registry Number" xref: CiteXplore:2215478 "PubMed citation" xref: CiteXplore:3654008 "PubMed citation" xref: NIST Chemistry WebBook:1450-85-7 "CAS Registry Number" is_a: CHEBI:29256 ! thiol is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:53577 name: pyrimidin-2-ol def: "Pyrimidine substituted at C-2 by a hydroxy group." [] synonym: "2-hydroxypyrimidine" RELATED [ChEBI:] synonym: "C4H4N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VTGOHKSTWXHQJK-QDQILVOLCK" RELATED InChIKey [ChEBI:] synonym: "Oc1ncccn1" RELATED SMILES [ChEBI:] synonym: "pyrimidin-2-ol" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:55949-38-7 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" is_a: CHEBI:38340 ! hydroxypyrimidine [Term] id: CHEBI:53578 name: hexamethylene diisocyanate def: "A diisocyanate compound with the two isocyanates linked by a hexylene-1,6-diyl group." [] synonym: "1,6-Diisocyanatohexane" RELATED [ChemIDplus:] synonym: "1,6-diisocyanatohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Hexamethylene diisocyanate" RELATED [ChemIDplus:] synonym: "1,6-Hexanediol diisocyanate" RELATED [ChemIDplus:] synonym: "1,6-Hexylene diisocyanate" RELATED [ChemIDplus:] synonym: "C8H12N2O2" RELATED FORMULA [ChEBI:] synonym: "HDI" RELATED [ChemIDplus:] synonym: "Hexamethylene diisocyanate" EXACT [NIST Chemistry WebBook:] synonym: "Hexamethylene-1,6-diisocyanate" RELATED [ChemIDplus:] synonym: "Hexane 1,6-diisocyanate" RELATED [ChemIDplus:] synonym: "HMDI" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RRAMGCGOFNQTLD-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "O=C=NCCCCCCN=C=O" RELATED SMILES [ChEBI:] xref: Beilstein:956709 "Beilstein Registry Number" xref: ChemIDplus:822-06-0 "CAS Registry Number" xref: CiteXplore:17042142 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: Gmelin:50636 "Gmelin Registry Number" xref: NIST Chemistry WebBook:822-06-0 "CAS Registry Number" is_a: CHEBI:53213 ! diisocyanate [Term] id: CHEBI:53579 name: pholcodine def: "A derivative of morphine having a 2-morpholinoethyl group at the 3-position." [] synonym: "(5alpha,6alpha)-17-methyl-3-[2-(morpholin-4-yl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-(4-Morpholinyl)ethyl)morphine" RELATED [ChemIDplus:] synonym: "3-(2-Morpholinoethyl)morphine" RELATED [NIST Chemistry WebBook:] synonym: "3-Morpholylaethylmorphin" RELATED [ChemIDplus:] synonym: "7,8-Didehydro-4,5-alpha-epoxy-17-methyl-3-(2-morpholinoethoxy)morphinan-6-alpha-ol" RELATED [ChemIDplus:] synonym: "[H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "beta-Morpholinoethylmorphine" RELATED [ChemIDplus:] synonym: "C23H30N2O4" RELATED FORMULA [ChEBI:] synonym: "folcodina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPFAJKDEDBRFOS-FKQDBXSBBN" RELATED InChIKey [ChEBI:] synonym: "Morpholinylethylmorphine" RELATED [NIST Chemistry WebBook:] synonym: "pholcodine" RELATED INN [KEGG DRUG:] synonym: "pholcodinum" RELATED INN [ChemIDplus:] synonym: "Tetrahydro-1,4-oxazinylmethylcodeine" RELATED [ChemIDplus:] xref: Beilstein:63383 "Beilstein Registry Number" xref: ChemIDplus:509-67-1 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: KEGG DRUG:509-67-1 "CAS Registry Number" xref: KEGG DRUG:D07385 "KEGG DRUG" xref: NIST Chemistry WebBook:509-67-1 "CAS Registry Number" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50136 ! mu-opioid agonist relationship: has_role CHEBI:51177 ! antitussive [Term] id: CHEBI:53580 name: 4-(ethoxymethylene)-2-(2-furyl)oxazol-5-one def: "A 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." [] synonym: "4-(ethoxymethylidene)-2-(furan-2-yl)-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "C10H9NO4" RELATED FORMULA [ChEBI:] synonym: "Furyl ox" RELATED [ChemIDplus:] synonym: "InChI=1/C10H9NO4/c1-2-13-6-7-10(12)15-9(11-7)8-4-3-5-14-8/h3-6H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FBUXYCJTSXXWBJ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:80589-23-7 "CAS Registry Number" xref: CiteXplore:6689303 "PubMed citation" is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:46812 ! 1,3-oxazoles [Term] id: CHEBI:53581 name: cetyltrimethylammonium chloride def: "The chloride salt of cetyltrimethylammonium" [] synonym: "[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Arquad 16-50" RELATED [ChemIDplus:] synonym: "C19H42ClN" RELATED FORMULA [ChEBI:] synonym: "Cetrimonium chloride" RELATED [ChemIDplus:] synonym: "Cetyl trimethyl ammonium chloride" RELATED [ChemIDplus:] synonym: "cetyl(trimethyl)ammonium chloride" RELATED [ChEBI:] synonym: "hexadecyl(trimethyl)ammonium chloride" RELATED [ChEBI:] synonym: "InChI=1/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1/fC19H42N.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOWHHFRSBJGXCM-VJYYMWHGCB" RELATED InChIKey [ChEBI:] synonym: "N,N,N-Trimethyl-1-hexadecanaminium chloride" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylhexadecan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Palmityltrimethylammonium chloride" RELATED [ChemIDplus:] synonym: "Trimethylcetylammonium chloride" RELATED [ChemIDplus:] synonym: "Trimethylhexadecylammonium chloride" RELATED [ChemIDplus:] xref: Beilstein:3657974 "Beilstein Registry Number" xref: ChemIDplus:112-02-7 "CAS Registry Number" xref: CiteXplore:7526642 "PubMed citation" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:39561 ! cetyltrimethylammonium ion [Term] id: CHEBI:53582 name: polystyrene-block-poly(N-isopropylacrylamide) def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(N-isopropylacrylamide)." [] synonym: "PNIPAm-b-PS" RELATED [SUBMITTER:] synonym: "PNIPAm-block-PS" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)-b-poly(styrene)" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)-b-polystyrene" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)-block-poly(styrene)" RELATED [SUBMITTER:] synonym: "poly(N-isopropylacrylamide)-block-polystyrene" RELATED [SUBMITTER:] synonym: "poly(styrene)-b-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:] synonym: "poly(styrene)-block-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(N-isopropylacrylamide)" RELATED [SUBMITTER:] synonym: "PS-b-PNIPAm" RELATED [SUBMITTER:] synonym: "PS-block-PNIPAm" RELATED [SUBMITTER:] xref: Beilstein:10765390 "Beilstein Registry Number" xref: Beilstein:10765391 "Beilstein Registry Number" is_a: CHEBI:53512 ! diblock copolymer [Term] id: CHEBI:53583 name: poly[N-2-(hydroxypropyl) methacrylamide] def: "A polymer composed of repeating 1-[(2-hydroxypropyl)carbamoyl]-1-methylethylene units." [] synonym: "(C7H13NO2)n" RELATED FORMULA [ChEBI:] synonym: "Duxon" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxypropyl)methacrylamide polymer" RELATED [ChemIDplus:] synonym: "poly(N-(2-hydroxypropyl)-2-methylacrylamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(N-2-(hydroxypropyl) methacrylamide)" RELATED [SUBMITTER:] synonym: "poly(N-2-(hydroxypropyl)methacrylamide)" RELATED [SUBMITTER:] synonym: "poly[N-2-(hydroxypropyl)methacrylamide]" RELATED [SUBMITTER:] synonym: "poly{1-[(2-hydroxypropyl)carbamoyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:40704-75-4 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53584 name: poly(N,N-diethylacrylamide) def: "A polymer composed of repeating diethylcarbamoylethylene units." [] synonym: "(C7H13NO)n" RELATED FORMULA [ChEBI:] synonym: "PDEAAm" RELATED [SUBMITTER:] synonym: "PDEAm" RELATED [SUBMITTER:] synonym: "poly(N,N-diethyl acrylamide)" RELATED [SUBMITTER:] synonym: "poly(N,N-diethylacrylamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[1-(diethylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyDEAAm" RELATED [SUBMITTER:] synonym: "polyDEAm" RELATED [SUBMITTER:] xref: Beilstein:10151125 "Beilstein Registry Number" xref: Beilstein:8473529 "Beilstein Registry Number" xref: Beilstein:9613798 "Beilstein Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53585 name: poly(N,N-dimethylacrylamide) def: "A polymer composed of repeating dimethylcarbamoylethylene units." [] synonym: "(C5H9NO)n" RELATED FORMULA [ChEBI:] synonym: "PDMAM" RELATED [SUBMITTER:] synonym: "poly(N,N-dimethyl acrylamide)" RELATED [SUBMITTER:] synonym: "poly(N,N-dimethylacrylamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[1-(dimethylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10242451 "Beilstein Registry Number" xref: Beilstein:8473530 "Beilstein Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53586 name: telechelic polymer def: "A polymer carrying two reactive end-groups." [] synonym: "telechelic polymers" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53587 name: quaternium-52 def: "A phosphate salt that has formula C30H66NO10P." [] synonym: "alpha,alpha',alpha''-[(octadecylnitrilo)triethane-2,1-diyl]tris(omega-hydroxy)poly(oxyethane-1,2-diyl) dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H52O3N(C2H4O)n.H2O3P" RELATED FORMULA [ChEBI:] synonym: "C30H66NO10P" RELATED FORMULA [ChEBI:] synonym: "dehyquart SP" RELATED [ChEBI:] synonym: "InChI=1/C30H64NO6.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(19-25-35-28-22-32,20-26-36-29-23-33)21-27-37-30-24-34;1-5(2,3)4/h32-34H,2-30H2,1H3;(H3,1,2,3,4)/q+1;/p-1/fC30H64NO6.H2O4P/h;1-2H/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUIWIPNQQLZJIE-XAISPUPMCR" RELATED InChIKey [ChEBI:] synonym: "stearyl-tris(polyethoxy)ammonium phosphate" RELATED [ChEBI:] xref: ChemIDplus:58069-11-7 "CAS Registry Number" xref: CiteXplore:7526642 "PubMed citation" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:37853 ! phosphate salt [Term] id: CHEBI:53588 name: poly(2-oxazoline) def: "A polymer composed of repeating acyliminoethylene units and terminated by a hydroxy group. Prepared via ring-opening polymerisation of a 2-oxazoline." [] synonym: "poly(2-oxazoline)s" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule is_a: CHEBI:51349 ! polyamine [Term] id: CHEBI:53589 name: poly(2-methyl-2-oxazoline) def: "A polymer composed of repeating acetyliminoethylene units and terminated by a hydroxy group. Prepared via ring-opening polymerisation of 2-methyl-2-oxazoline." [] synonym: "(C3H7NO)nOH" RELATED FORMULA [ChEBI:] synonym: "omega-hydroxypoly[(acetylimino)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9473760 "Beilstein Registry Number" xref: Beilstein:9548233 "Beilstein Registry Number" xref: Beilstein:9548234 "Beilstein Registry Number" is_a: CHEBI:53588 ! poly(2-oxazoline) [Term] id: CHEBI:53590 name: glycopolymer def: "A polymer containing saccharide side-groups." [] synonym: "glycopolymers" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53591 name: polycarbazole def: "A polymer composed of linked carbazole units." [] synonym: "poly(carbazole)s" RELATED [SUBMITTER:] synonym: "polycarbazoles" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53592 name: poly(3,6-carbazole) def: "A polymer composed of repeating 3,6-linked substituted or unsubstituted carbazole units." [] synonym: "poly(3,6-carbazole)s" RELATED [ChEBI:] is_a: CHEBI:53591 ! polycarbazole [Term] id: CHEBI:53593 name: poly(carbazole-3,6-diyl) def: "A polymer composed of repeating 3,6-linked carbazole units." [] synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:] synonym: "poly(3,6-carbazole)" RELATED [ChEBI:] synonym: "poly(9H-carbazole-3,6-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53592 ! poly(3,6-carbazole) [Term] id: CHEBI:53594 name: poly(2,7-carbazole) def: "A polymer composed of repeating 2,7-linked substituted or unsubstituted carbazole units." [] synonym: "poly(2,7-carbazole)s" RELATED [ChEBI:] is_a: CHEBI:53591 ! polycarbazole [Term] id: CHEBI:53595 name: poly(carbazole-2,7-diyl) def: "A polymer composed of repeating 2,7-linked carbazole units." [] synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:] synonym: "poly(2,7-carbazole)" RELATED [ChEBI:] synonym: "poly(9H-carbazole-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53594 ! poly(2,7-carbazole) [Term] id: CHEBI:53596 name: poly(1,8-carbazole) def: "A polymer composed of repeating 1,8-linked substituted or unsubstituted carbazole units." [] synonym: "1,8-polycarbazoles" RELATED [SUBMITTER:] synonym: "poly(1,8-carbazole)s" RELATED [ChEBI:] is_a: CHEBI:53591 ! polycarbazole [Term] id: CHEBI:53597 name: poly(carbazole-1,8-diyl) def: "A polymer composed of repeating 1,8-linked carbazole units." [] synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:] synonym: "1,8-polycarbazole" RELATED [SUBMITTER:] synonym: "poly(9H-carbazole-1,8-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53596 ! poly(1,8-carbazole) [Term] id: CHEBI:53598 name: poly(3,9-carbazole) def: "A polymer composed of repeating 3,9-linked substituted or unsubstituted carbazole units." [] synonym: "3,9-polycarbazoles" RELATED [SUBMITTER:] synonym: "poly(3,9-carbazole)s" RELATED [ChEBI:] is_a: CHEBI:53591 ! polycarbazole [Term] id: CHEBI:53599 name: poly(2,9-carbazole) def: "A polymer composed of repeating 2,9-linked substituted or unsubstituted carbazole units." [] synonym: "2,9-polycarbazoles" RELATED [SUBMITTER:] synonym: "poly(2,9-carbazole)s" RELATED [ChEBI:] is_a: CHEBI:53591 ! polycarbazole [Term] id: CHEBI:53600 name: benzylpenicillanyl group def: "The acyl group formed from benzylpenicillin." [] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BPO" RELATED [ChEBI:] synonym: "C16H17N2O3S" RELATED FORMULA [ChEBI:] xref: CiteXplore:14687482 "PubMed citation" xref: CiteXplore:7450902 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:18208 ! benzylpenicillin [Term] id: CHEBI:53601 name: poly(indolo[3,2-b]carbazole) def: "A polymer composed of repeating substituted or unsubstituted indolo[3,2-b]carbazole units." [] synonym: "poly(indolo[3,2-b]carbazole)s" RELATED [ChEBI:] synonym: "polyindolo[3,2-b]carbazoles" RELATED [SUBMITTER:] is_a: CHEBI:53591 ! polycarbazole [Term] id: CHEBI:53602 name: poly(2,5-thiophene) def: "A polymer composed of repeating thiophene or substituted thiophene units linked at the 2-and 5-positions." [] synonym: "poly(2,5-thiophene)s" RELATED [ChEBI:] is_a: CHEBI:53222 ! polythiophene [Term] id: CHEBI:53603 name: poly(2,7-fluorene) def: "A polymer composed of repeating substituted or unsubstituted fluorene units linked at the 2- and 7-positions." [] synonym: "poly(2,7-fluorene)s" RELATED [ChEBI:] is_a: CHEBI:53314 ! polyfluorene [Term] id: CHEBI:53604 name: O-(N-acetyl-alpha-D-galactosaminyl)-L-serine residue def: "The residue formed from O-(N-acetyl-alpha-D-galactosaminyl)-L-serine." [] synonym: "-[GalNAc(alpha1->O)]Ser-" RELATED [JCBN:] synonym: "C11H18N2O8" RELATED FORMULA [ChEBI:] synonym: "GalNAc alpha 1-O-Ser" RELATED [ChEBI:] synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine residue" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:9509302 "PubMed citation" is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_functional_parent CHEBI:29999 ! L-serine residue relationship: is_substituent_group_from CHEBI:53608 ! O-(N-acetyl-alpha-D-galactosaminyl)-L-serine [Term] id: CHEBI:53605 name: O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine residue def: "The residue formed from O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine" [] synonym: "-[GalNAc(alpha1->O)]Thr-" RELATED [JCBN:] synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:] synonym: "GalNAc alpha 1-O-Ser" RELATED [ChEBI:] synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine residue" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:9509302 "PubMed citation" is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_functional_parent CHEBI:30013 ! L-threonine residue relationship: is_substituent_group_from CHEBI:53609 ! O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine [Term] id: CHEBI:53606 name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine residue def: "The residue formed from O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine" [] synonym: "-[NeuAc(alpha->6)GalNAc(alpha1->O)]Ser-" RELATED [JCBN:] synonym: "C22H35N3O16" RELATED FORMULA [ChEBI:] synonym: "NeuAc alpha 2,6 GalNAc alpha 1-OSer" RELATED [ChEBI:] synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-serine residue" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:9509302 "PubMed citation" is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_functional_parent CHEBI:29999 ! L-serine residue relationship: is_substituent_group_from CHEBI:53610 ! O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine [Term] id: CHEBI:53607 name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine residue def: "The residue formed from O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine" [] synonym: "-[NeuAc(alpha->6)GalNAc(alpha1->O)]Thr-" RELATED [JCBN:] synonym: "C23H37N3O16" RELATED FORMULA [ChEBI:] synonym: "NeuAc alpha 2,6 GalNAc alpha 1-OThr" RELATED [ChEBI:] synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-threonine residue" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:9509302 "PubMed citation" is_a: CHEBI:33710 ! alpha-amino-acid residue relationship: has_functional_parent CHEBI:30013 ! L-threonine residue relationship: is_substituent_group_from CHEBI:53611 ! O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine [Term] id: CHEBI:53608 name: O-(N-acetyl-alpha-D-galactosaminyl)-L-serine def: "N-Acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine." [] synonym: "C11H20N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "GalNAc(alpha1->O)Ser" RELATED [JCBN:] synonym: "InChI=1/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1/f/h13,18H" RELATED InChI [ChEBI:] synonym: "InChIKey=REDMNGDGDYFZRE-YKDKPNFLDF" RELATED InChIKey [ChEBI:] synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15705 ! L-alpha-amino acid relationship: has_functional_parent CHEBI:17115 ! L-serine [Term] id: CHEBI:53609 name: O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine def: "N-Acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine." [] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "GalNAc(alpha1->O)Thr" RELATED [JCBN:] synonym: "InChI=1/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4?,6-,7+,8-,9+,10-,12+/m1/s1/f/h14,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=KUIFHYPNNRVEKZ-IEEGYKPKDJ" RELATED InChIKey [ChEBI:] synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15705 ! L-alpha-amino acid relationship: has_functional_parent CHEBI:16857 ! L-threonine [Term] id: CHEBI:53610 name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine def: "N-Acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine." [] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C22H37N3O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,20-,22+/m0/s1/f/h24-25,34,36H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMINQIRDFIBNLE-URSNGBSPDW" RELATED InChIKey [ChEBI:] synonym: "NeuAc(alpha->6)GalNAc(alpha1->O)Ser" RELATED [JCBN:] synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-serine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15705 ! L-alpha-amino acid relationship: has_functional_parent CHEBI:17115 ! L-serine [Term] id: CHEBI:53611 name: O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine def: "N-Acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine." [] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C23H39N3O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H39N3O16/c1-7(13(24)20(35)36)40-21-15(26-9(3)29)18(34)17(33)12(41-21)6-39-23(22(37)38)4-10(30)14(25-8(2)28)19(42-23)16(32)11(31)5-27/h7,10-19,21,27,30-34H,4-6,24H2,1-3H3,(H,25,28)(H,26,29)(H,35,36)(H,37,38)/t7?,10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,21-,23+/m0/s1/f/h25-26,35,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHUSSJABBZXUFL-LIRBCMDODJ" RELATED InChIKey [ChEBI:] synonym: "NeuAc(alpha->6)GalNAc(alpha1->O)Thr" RELATED [JCBN:] synonym: "O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-threonine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15705 ! L-alpha-amino acid relationship: has_functional_parent CHEBI:16857 ! L-threonine [Term] id: CHEBI:53612 name: squaric acid dibutyl ester def: "A dibutyl ether derivative of squaric acid." [] synonym: "3,4-Dibutoxy-3-cyclobutene-1,2-dione" RELATED [ChemIDplus:] synonym: "3,4-dibutoxycyclobut-3-ene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O4" RELATED FORMULA [ChEBI:] synonym: "CCCCOc1c(OCCCC)c(=O)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XBRWELTXMQSEIN-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "SADBE" RELATED [ChEBI:] xref: Beilstein:1968189 "Beilstein Registry Number" xref: ChemIDplus:2892-62-8 "CAS Registry Number" xref: CiteXplore:1868701 "PubMed citation" is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:46786 ! diether relationship: has_functional_parent CHEBI:52141 ! squaric acid relationship: has_role CHEBI:50847 ! immunological adjuvant [Term] id: CHEBI:53613 name: 2,5-dimethyl-p-phenylenediamine def: "p-Xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine." [] synonym: "1,4-dimethylphenylene-2,5-diamine" RELATED [ChEBI:] synonym: "2,5-dimethyl-1,4-benzoquinonediamine" RELATED [ChEBI:] synonym: "2,5-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dimethylphenylene-1,4-diamine" RELATED [ChEBI:] synonym: "4-Amino-2,5-dimethylaniline" RELATED [ChemIDplus:] synonym: "C8H12N2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(N)c(C)cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWAPJIHJXDYDPW-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:2802422 "Beilstein Registry Number" xref: ChemIDplus:6393-01-7 "CAS Registry Number" xref: CiteXplore:19469519 "PubMed citation" is_a: CHEBI:50471 ! primary arylamine relationship: has_parent_hydride CHEBI:27417 ! p-xylene [Term] id: CHEBI:53614 name: 2-methyl-2-oxazoline def: "A 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions." [] synonym: "2-Methyl-2-oxazolin" RELATED [SUBMITTER:] synonym: "2-Methyl-4,5-dihydro-1,3-oxazole" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyloxazoline" RELATED [NIST Chemistry WebBook:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] synonym: "CC1=NCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GUXJXWKCUUWCLX-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:104227 "Beilstein Registry Number" xref: ChemIDplus:1120-64-5 "CAS Registry Number" xref: Gmelin:1565247 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1120-64-5 "CAS Registry Number" is_a: CHEBI:38327 ! oxazoline [Term] id: CHEBI:53615 name: Bismark Brown Y def: "The dihydrochloride of 4,4'-[(4-methyl-1,3-phenylene)di-(E)-diazene-2,1-diyl]bis(6-methylbenzene-1,3-diamine), a diazo dye used in histology for staining tissues." [] synonym: "4,4'-[(4-methyl-1,3-phenylene)di-(E)-diazene-2,1-diyl]bis(6-methylbenzene-1,3-diamine) dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C.I. Basic Brown 1, dihydrochloride" RELATED [ChemIDplus:] synonym: "C21H26Cl2N8" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].Cc1cc(\\N=N\\c2ccc(C)c(c2)\\N=N\\c2cc(C)c(N)cc2N)c(N)cc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24N8.2ClH/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;;/h4-10H,22-25H2,1-3H3;2*1H/b28-26+,29-27+;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WLKAMFOFXYCYDK-CYXDXXRZBJ" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10114-58-6 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:48960 ! bis(azo) compound relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53616 name: 4,4'-diaminoazobenzene def: "Azobenzene substituted at each of the phenyl 4-positions by an amino group." [] synonym: "4,4'-(E)-diazene-1,2-diyldianiline" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Azobisbenzenamine" RELATED [ChemIDplus:] synonym: "4,4'-Azodianiline" RELATED [ChemIDplus:] synonym: "C12H12N4" RELATED FORMULA [ChEBI:] synonym: "Disperse Orange 3" RELATED [ChEBI:] synonym: "InChI=1/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2/b16-15+" RELATED InChI [ChEBI:] synonym: "InChIKey=KQIKKETXZQDHGE-FOCLMDBBBU" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(cc1)\\N=N\\c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "p'-Amino-p-aminoazobenzene" RELATED [ChemIDplus:] synonym: "p-Azoaniline" RELATED [ChemIDplus:] synonym: "p-Diaminoazobenzene" RELATED [ChemIDplus:] xref: Beilstein:745553 "Beilstein Registry Number" xref: ChemIDplus:538-41-0 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:50471 ! primary arylamine relationship: has_functional_parent CHEBI:190358 ! azobenzene relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53617 name: 4-(2-hydroxy-5-methylphenylazo)acetanilide def: "An azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group." [] synonym: "4'-((6-Hydroxy-m-tolyl)azo)acetanilide" RELATED [ChemIDplus:] synonym: "4-Acetamido-2'-hydroxy-5'-methylazobenzene" RELATED [ChemIDplus:] synonym: "C15H15N3O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(cc1)\\N=N\\c1cc(C)ccc1O" RELATED SMILES [ChEBI:] synonym: "Disperse Yellow 3" RELATED [ChemIDplus:] synonym: "InChI=1/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PXOZAFXVEWKXED-GZOCKEIUDB" RELATED InChIKey [ChEBI:] synonym: "N-{4-[(E)-(2-hydroxy-5-methylphenyl)diazenyl]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:753492 "Beilstein Registry Number" xref: ChemIDplus:2832-40-8 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" xref: NIST Chemistry WebBook:2832-40-8 "CAS Registry Number" is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:190358 ! azobenzene relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53619 name: 2-methyl-1,4-phenylenediamine def: "Toluene substituted at the 2- and 5-positions with amino groups." [] synonym: "2,5-Diaminotoluene" RELATED [ChemIDplus:] synonym: "2,5-Toluenediamine" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-benzenediamine" RELATED [ChemIDplus:] synonym: "2-methylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-2-methylaniline" RELATED [ChemIDplus:] synonym: "C7H10N2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(N)ccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OBCSAIDCZQSFQH-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "p-Toluenediamine" RELATED [ChemIDplus:] xref: Beilstein:774521 "Beilstein Registry Number" xref: ChemIDplus:95-70-5 "CAS Registry Number" xref: CiteXplore:18844695 "PubMed citation" is_a: CHEBI:23666 ! diamine relationship: has_parent_hydride CHEBI:17578 ! toluene [Term] id: CHEBI:53620 name: methylisothiazolinone def: "4-Isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative." [] synonym: "2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-3(2H)-isothiazolone" RELATED [ChemIDplus:] synonym: "2-Methyl-4-isothiazolin-3-one" RELATED [ChemIDplus:] synonym: "C4H5NOS" RELATED FORMULA [ChEBI:] synonym: "Cn1sccc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BEGLCMHJXHIJLR-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "MIT" RELATED [ChEBI:] xref: Beilstein:606203 "Beilstein Registry Number" xref: ChemIDplus:2682-20-4 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:48902 ! 1,2-thiazole relationship: has_role CHEBI:33281 ! antimicrobial agent relationship: has_role CHEBI:51076 ! antifouling biocide [Term] id: CHEBI:53621 name: chloromethylisothiazolinone def: "4-Isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative." [] synonym: "5-chloro-2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Chloro-2-methyl-4-isothiazolin-3-one" RELATED [ChemIDplus:] synonym: "C4H4ClNOS" RELATED FORMULA [ChEBI:] synonym: "CMIT" RELATED [ChEBI:] synonym: "Cn1sc(Cl)cc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DHNRXBZYEKSXIM-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:1210149 "Beilstein Registry Number" xref: ChemIDplus:26172-55-4 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:48902 ! 1,2-thiazole relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:53622 name: sodium aurothiosulfate def: "An inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex." [] synonym: "[Na+].[Na+].[Na+].O=S1(=O)[O-][Au+]2([O-]S(=O)(=O)[S-]2)[S-]1" RELATED SMILES [ChEBI:] synonym: "AuNa3O6S4" RELATED FORMULA [ChEBI:] synonym: "AuO6S4.Na3" RELATED FORMULA [ChEBI:] synonym: "Gold sodium thiosulfate" RELATED [ChemIDplus:] synonym: "InChI=1/Au.3Na.2H2O3S2/c;;;;2*1-5(2,3)4/h;;;;2*(H2,1,2,3,4)/q-1;3*+1;;/p-2/fAu.3Na.2HO3S2/h;;;;2*4H/q4m;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOSUMFKOSMGVSX-DLSKKKEKCZ" RELATED InChIKey [ChEBI:] synonym: "Sodium gold thiosulfate" RELATED [ChemIDplus:] synonym: "trisodium bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15283-45-1 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:53623 ! aurothiosulfate(3-) [Term] id: CHEBI:53623 name: aurothiosulfate(3-) def: "A linear coordination complex of gold(I) bound to two thiosulfate ligands." [] synonym: "AuO6S4" RELATED FORMULA [ChEBI:] synonym: "bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)" RELATED [ChEBI:] synonym: "gold thiosulfate" RELATED [ChEBI:] synonym: "InChI=1/Au.2H2O3S2/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q-1;;/p-2/fAu.2HO3S2/h;2*4H/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WPJVIHLDQKJCPF-SNZBPXLUCA" RELATED InChIKey [ChEBI:] synonym: "O=S1(=O)[O-][Au+]2([O-]S(=O)(=O)[S-]2)[S-]1" RELATED SMILES [ChEBI:] is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:33971 ! gold coordination entity [Term] id: CHEBI:53624 name: poly(gamma-benzyl-L-glutamate) def: "A polymer composed of repeating gamma-benzyl-L-glutamyl units." [] synonym: "(C12H13NO3)n" RELATED FORMULA [ChEBI:] synonym: "5-Benzyl L-glutamate polymer" RELATED [ChemIDplus:] synonym: "gamma-Benzyl L-glutamate homopolymer" RELATED [ChemIDplus:] synonym: "gamma-Benzyl L-glutamate polymer" RELATED [ChemIDplus:] synonym: "gamma-Benzyl-L-glutamic acid polymer" RELATED [ChemIDplus:] synonym: "gamma-poly(benzyl-L-glutamate)" RELATED [SUBMITTER:] synonym: "Glutamic acid gamma-benzyl ester polymer" RELATED [ChemIDplus:] synonym: "PBLG" RELATED [SUBMITTER:] synonym: "Poly(5-benzyl L-glutamate)" RELATED [ChemIDplus:] synonym: "Poly(benzyl L-glutamate)" RELATED [ChemIDplus:] synonym: "poly(benzyl)-L-glutamate" RELATED [SUBMITTER:] synonym: "Poly(gamma-(phenylmethyl) L-glutamate)" RELATED [ChemIDplus:] synonym: "Poly(gamma-benzyl glutamate)" RELATED [ChemIDplus:] synonym: "Poly(gamma-benzyl-alpha-L-glutamate)" RELATED [ChemIDplus:] synonym: "poly(gamma-benzyl-L-glutamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(imino{(1S)-1-[3-(benzyloxy)-3-oxopropyl]-2-oxoethane-1,2-diyl})" EXACT IUPAC_NAME [IUPAC:] synonym: "poly-gamma-benzyl-L-glutamate" RELATED [SUBMITTER:] xref: ChemIDplus:25014-27-1 "CAS Registry Number" is_a: CHEBI:53224 ! poly(amide) [Term] id: CHEBI:53625 name: poly(spiropyran methacrylate) def: "A polymer composed of repeating 1-methyl-1-{[(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl)oxy]carbonyl}ethylene units." [] synonym: "(C23H23NO3)n" RELATED FORMULA [ChEBI:] synonym: "poly(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(1-methyl-1-{[(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53626 name: ethylenediamine dihydrochloride def: "The dihydrochloride of ethylenediamine." [] synonym: "1,2-Diaminoethane dihydrochloride" RELATED [ChemIDplus:] synonym: "C2H10Cl2N2" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].NCCN" RELATED SMILES [ChEBI:] synonym: "Dimethylenediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylenediammonium chloride" RELATED [ChemIDplus:] synonym: "Ethylenediammonium dichloride" RELATED [ChemIDplus:] synonym: "InChI=1/C2H8N2.2ClH/c3-1-2-4;;/h1-4H2;2*1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHHBFEVZJLBKEH-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3665235 "Beilstein Registry Number" xref: ChemIDplus:333-18-6 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" is_a: CHEBI:36807 ! hydrochloride relationship: has_functional_parent CHEBI:30347 ! ethylenediamine [Term] id: CHEBI:53627 name: agatharesinol def: "A major heartwood norlignan characterised by a core trans-3-p-hydroxyphenyl-1-phenylpropene structural unit." [] synonym: "(2S,3S,4E)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVUXXXYVVWRAIA-UDEVJOAWBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2336768 "Beilstein Registry Number" xref: CiteXplore:11684179 "PubMed citation" is_a: CHEBI:53629 ! norlignan [Term] id: CHEBI:536277 name: N-\{4-[4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-ylsulfanyl]phenyl}cyclopropanecarboxamide alt_id: CHEBI:46428 is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine [Term] id: CHEBI:53628 name: 2,6-dideoxy-alpha-D-glucoside def: "An alpha-D-glucoside deoxygenated at C-2 and C-6." [] is_a: CHEBI:22390 ! alpha-D-glucoside [Term] id: CHEBI:53629 name: norlignan is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:53630 name: poly(phenylene oxide) def: "A polymer composed of repeating substituted or un-substituted phenyleneoxy units." [] synonym: "poly(oxy phenylene)" RELATED [SUBMITTER:] synonym: "poly(oxy phenylene)s" RELATED [SUBMITTER:] synonym: "poly(oxyphenylene)" RELATED [SUBMITTER:] synonym: "poly(oxyphenylene)s" RELATED [SUBMITTER:] synonym: "poly(phenylene glycol)" RELATED [SUBMITTER:] synonym: "poly(phenylene glycol)s" RELATED [SUBMITTER:] synonym: "poly(phenylene oxide)s" RELATED [SUBMITTER:] is_a: CHEBI:53536 ! poly(alkylene oxide) [Term] id: CHEBI:53631 name: poly(1,4-phenylene oxide) def: "A polymer composed of repeating 1,4-oxyphenylene units." [] synonym: "(C6H4O)n" RELATED FORMULA [ChEBI:] synonym: "poly(1,4-phenylene oxide)" EXACT [SUBMITTER:] synonym: "poly(1,4-phenyleneoxide)" RELATED [SUBMITTER:] synonym: "poly(oxy-1,4-phenylene)" RELATED [SUBMITTER:] synonym: "poly(oxy-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(oxyphenylene)" RELATED [ChemIDplus:] synonym: "poly(phenylene oxide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[oxy(1,4-phenylene)]" RELATED [SUBMITTER:] synonym: "Polyphenylene oxide" RELATED [ChemIDplus:] xref: Beilstein:8611124 "Beilstein Registry Number" xref: ChemIDplus:9041-80-9 "CAS Registry Number" is_a: CHEBI:53630 ! poly(phenylene oxide) [Term] id: CHEBI:53632 name: poly(2,6-dimethyl-1,4-phenylene oxide) def: "A polymer composed of repeating 2,6-dimethyl-1,4-phenyleneoxy units." [] synonym: "(C8H8O)n" RELATED FORMULA [ChEBI:] synonym: "poly[oxy(2,6-dimethyl-1,4-phenylene)]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8972815 "Beilstein Registry Number" is_a: CHEBI:53630 ! poly(phenylene oxide) [Term] id: CHEBI:53633 name: L-lysine hydrochloride def: "The hydrochloride salt of L-lysine" [] synonym: "(S)-2,6-Diaminohexanoic acid monohydrochloride" RELATED [ChEBI:] synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:] synonym: "Cl.NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1/f/h9H;" RELATED InChI [ChEBI:] synonym: "InChIKey=BVHLGVCQOALMSV-PZUHXODZDL" RELATED InChIKey [ChEBI:] synonym: "L-alpha,epsilondiaminocaproic acid monohydrochloride" RELATED [ChEBI:] synonym: "L-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3563889 "Beilstein Registry Number" xref: ChemIDplus:657-27-2 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:18019 ! L-lysine [Term] id: CHEBI:53634 name: neomycin C synonym: "InChI=1/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGBHMTALBVVCIT-VZXHOKRSBC" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:47779 ! aminoglycoside [Term] id: CHEBI:53635 name: neamine sulfate def: "The sulfate salt of neamine; a component of neomycin sulfate." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H26N4O6.2H2O4S" RELATED FORMULA [ChEBI:] synonym: "C12H30N4O14S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H26N4O6.2H2O4S/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;2*1-5(2,3)4/h3-12,17-20H,1-2,13-16H2;2*(H2,1,2,3,4)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;;/m1../s1/f/h;2*1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOIBDEYNUQFWNT-WYHSCYAZDN" RELATED InChIKey [ChEBI:] synonym: "neomycin A sulfate" RELATED [ChEBI:] synonym: "OS(O)(=O)=O.OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3825127 "Beilstein Registry Number" is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_part CHEBI:7489 ! neamine [Term] id: CHEBI:53636 name: neomycin B sulfate def: "The sulfate salt of neomycin B; a component of neomycin sulfate." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H46N6O13.HO4S" RELATED FORMULA [ChEBI:] synonym: "C23H48N6O17S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1/f/h;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIXVKQDWLFHVGR-RLXKJUIWDA" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_part CHEBI:7508 ! framycetin [Term] id: CHEBI:53637 name: neomycin C sulfate def: "The sulfate salt of neomycin C; a component of neomycin sulfate." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H46N6O13.H2O4S" RELATED FORMULA [ChEBI:] synonym: "C23H48N6O17S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1/f/h;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIXVKQDWLFHVGR-PKOHFKGJDE" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_part CHEBI:53634 ! neomycin C [Term] id: CHEBI:536403 name: 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide alt_id: CHEBI:42400 is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38099 ! thiadiazoles [Term] id: CHEBI:53643 name: phyllocladan-16alpha-ol def: "A kaurane diterpenoid compound having a 16alpha-hydroxy substituent." [] synonym: "(13alpha,16beta)-kauran-16-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]34CC(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@](C)(O)C4" RELATED SMILES [ChEBI:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14?,15-,16+,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZSRMADKTOBCNT-PINDGCKHBE" RELATED InChIKey [ChEBI:] xref: Beilstein:2504246 "Beilstein Registry Number" xref: SUBMITTER:18391465 "PubMed citation" is_a: CHEBI:50062 ! pimaradiene is_a: CHEBI:53666 ! kaurane diterpenoid [Term] id: CHEBI:53644 name: sequirin C def: "A derivative of agatharesinol in which the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound." [] synonym: "4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H18O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UWWISKPOVFKUES-SITIDLGXBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:7354895 "Beilstein Registry Number" xref: CiteXplore:11684179 "PubMed citation" is_a: CHEBI:53629 ! norlignan relationship: has_functional_parent CHEBI:53627 ! agatharesinol [Term] id: CHEBI:53645 name: sugiresinol def: "An isomer of agatharesinol in which the dihydroxypentene side chain is cyclised." [] synonym: "(-)-sugiresinol" RELATED [ChEBI:] synonym: "(1R)-1,5-anhydro-2,3-dideoxy-1,3-bis(4-hydroxyphenyl)-D-threo-pentitol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-tetrahydro-4alpha,6alpha-bis(4-hydroxyphenyl)-2H-pyran-3-ol" RELATED [ChEBI:] synonym: "C17H18O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JQRWWSPNQHLXDY-GVDBMIGSBP" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "sequirin A" RELATED [ChEBI:] xref: Beilstein:33909 "Beilstein Registry Number" xref: CiteXplore:11684179 "PubMed citation" is_a: CHEBI:53629 ! norlignan relationship: has_functional_parent CHEBI:53627 ! agatharesinol [Term] id: CHEBI:53646 name: hydroxysugiresinol def: "A derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent." [] synonym: "(1R)-1,5-anhydro-2,3-dideoxy-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-D-threo-pentitol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(2R)-3,4,5,6-tetrahydro-5alpha-hydroxy-2-(4-hydroxyphenyl)-2H-pyran-4beta-yl]-1,2-benzenediol" RELATED [ChEBI:] synonym: "C17H18O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H18O5/c18-12-4-1-10(2-5-12)17-8-13(16(21)9-22-17)11-3-6-14(19)15(20)7-11/h1-7,13,16-21H,8-9H2/t13-,16+,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTBMETYOQLNVNV-IAOVAPTHBQ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "sequirin B" RELATED [ChEBI:] xref: Beilstein:7272673 "Beilstein Registry Number" xref: CiteXplore:11684179 "PubMed citation" is_a: CHEBI:53629 ! norlignan relationship: has_functional_parent CHEBI:53645 ! sugiresinol [Term] id: CHEBI:53647 name: dehydroglycine def: "The 1,2-didehydro derivative of glycine." [] synonym: "C2H3NO2" RELATED FORMULA [ChEBI:] synonym: "Iminoacetic acid" RELATED [KEGG COMPOUND:] synonym: "iminoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Iminoglycine" RELATED [ChemIDplus:] synonym: "InChI=1/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVMUHOAONWHJBV-JLSKMEETCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C=N" RELATED SMILES [ChEBI:] xref: Beilstein:8133071 "Beilstein Registry Number" xref: ChemIDplus:4472-12-2 "CAS Registry Number" xref: Gmelin:1780785 "Gmelin Registry Number" xref: KEGG COMPOUND:4472-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C15809 "KEGG COMPOUND" xref: SUBMITTER:17969213 "PubMed citation" is_a: CHEBI:23591 ! dehydroamino acid relationship: is_conjugate_acid_of CHEBI:53664 ! dehydroglycinate [Term] id: CHEBI:53648 name: 2-hydroxy-3,5-dinitrobenzoic acid def: "A 2-hydroxybenzoic acid compound having nitro substituents at the 3- and 5-positions." [] synonym: "2-hydroxy-3,5-dinitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dinitro-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "3,5-Dinitrosalicylate" RELATED [ChemIDplus:] synonym: "3,5-Dinitrosalicylic acid" RELATED [ChemIDplus:] synonym: "C7H4N2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LWFUFLREGJMOIZ-WXRBYKJCCQ" RELATED InChIKey [ChEBI:] synonym: "o-dinitrocarboxylphenol" RELATED [ChEBI:] synonym: "o-DNCP" RELATED [ChEBI:] synonym: "OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:2220661 "Beilstein Registry Number" xref: ChemIDplus:609-99-4 "CAS Registry Number" xref: CiteXplore:6182245 "PubMed citation" xref: Gmelin:5309 "Gmelin Registry Number" xref: NIST Chemistry WebBook:609-99-4 "CAS Registry Number" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:50778 ! hydroxybenzoic acid relationship: has_functional_parent CHEBI:16914 ! salicylic acid [Term] id: CHEBI:53649 name: N-(2,4-dinitro-6-carboxy)phenyl-1.6-diaminohexane def: "An N-substituted hexanediamine compound having (2,4-dinitro-6-carboxy)phenyl as the substituent." [] synonym: "2-[(6-aminohexyl)amino]-3,5-dinitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H18N4O6/c14-5-3-1-2-4-6-15-12-10(13(18)19)7-9(16(20)21)8-11(12)17(22)23/h7-8,15H,1-6,14H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=PEGSMPHAYGPKIY-GPQMBLKYCM" RELATED InChIKey [ChEBI:] synonym: "NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "o-DNCP-HEX-NH2" RELATED [ChEBI:] xref: Beilstein:6534043 "Beilstein Registry Number" xref: CiteXplore:6182245 "PubMed citation" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:50441 ! N-substituted diamine relationship: has_functional_parent CHEBI:39618 ! hexane-1,6-diamine [Term] id: CHEBI:53650 name: guaiacylglycerol-beta-guaiacyl ether def: "A compound in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage." [] synonym: "1-(3-Methoxy-4-hydroxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol" RELATED [ChEBI:] synonym: "1-(4-Hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol" RELATED [ChEBI:] synonym: "1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[4-hydroxy-3-(methyloxy)phenyl]-2-{[2-(methyloxy)phenyl]oxy}propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-Methoxyphenoxy)-3-(3-methoxy-4-hydroxyphenyl)propane-1,3-diol" RELATED [ChEBI:] synonym: "2-Methoxy-4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]phenol" RELATED [ChEBI:] synonym: "C17H20O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC" RELATED SMILES [ChEBI:] synonym: "GGBGE" RELATED [ChemIDplus:] synonym: "GGGE" RELATED [ChEBI:] synonym: "Guaiacylglycerol-beta-O-4-guaiacyl ether" RELATED [ChemIDplus:] synonym: "InChI=1/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PPZSOILKWHVNNS-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: CiteXplore:11684179 "PubMed citation" is_a: CHEBI:24353 ! glycerol ether relationship: has_functional_parent CHEBI:28591 ! guaiacol [Term] id: CHEBI:53651 name: alpha-D-galactosyl-(1->3)-D-galactose def: "A disaccharide comprising two galactose residues joined via an alpha-(1->3) linkage." [] synonym: "3-O-alpha-D-galactopyranosyl-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-alpha-D-Galactopyranosyl-D-galactose" RELATED [ChemIDplus:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "galactose-alpha-1,3-galactose" RELATED [ChEBI:] synonym: "galalpha1,3gal" RELATED [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-SDOYDPJRBZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:19070355 "PubMed citation" is_a: CHEBI:35317 ! glycosylgalactose [Term] id: CHEBI:53652 name: cefamandole(1-) def: "A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side groups." [] synonym: "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C18H17N6O5S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1/fC18H17N6O5S2/h19H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OLVCFLKTBJRLHI-GSWNHJGIDV" RELATED InChIKey [ChEBI:] xref: Beilstein:4896877 "Beilstein Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:3480 ! cefamandole [Term] id: CHEBI:53653 name: 4-(aminomethyl)octane-1,8-diamine def: "A compound comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5." [] synonym: "1,3,6-Tri(aminomethyl)hexane" RELATED [ChemIDplus:] synonym: "1,8-Diamino-4-aminomethyloctane" RELATED [ChemIDplus:] synonym: "4-(Aminomethyl)-1,8-octanediamine" RELATED [ChemIDplus:] synonym: "4-(aminomethyl)octane-1,8-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminomethyl-1,8-octanediamine" RELATED [ChEBI:] synonym: "C9H23N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HMJBXEZHJUYJQY-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "NCCCCC(CN)CCCN" RELATED SMILES [ChEBI:] synonym: "Triaminononane" RELATED [ChemIDplus:] xref: Beilstein:3029083 "Beilstein Registry Number" xref: ChemIDplus:1572-55-0 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:32877 ! primary amine [Term] id: CHEBI:53654 name: O-formylcefamandole def: "A cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups." [] synonym: "(6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C19H18N6O6S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1/f/h20,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=RRJHESVQVSRQEX-NJNRYFNCDY" RELATED InChIKey [ChEBI:] xref: Beilstein:5406414 "Beilstein Registry Number" xref: ChemIDplus:57268-80-1 "CAS Registry Number" is_a: CHEBI:23066 ! cephalosporin [Term] id: CHEBI:53655 name: cefoxitin(1-) def: "A cephalosporin carboxylate anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side groups." [] synonym: "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N3O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1/fC16H16N3O7S2/h18H,17H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZOZEZRFJCJXNZ-ZKVYXPFODZ" RELATED InChIKey [ChEBI:] xref: Beilstein:4045290 "Beilstein Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:209807 ! cefoxitin [Term] id: CHEBI:53656 name: polyacrylamide def: "A polymer prepared from acrylamide or a derivative of acrylamide." [] synonym: "poly(acrylamide)s" RELATED [SUBMITTER:] synonym: "poly(acrylamides)" RELATED [SUBMITTER:] synonym: "polyacrylamides" RELATED [SUBMITTER:] is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53657 name: cefazolin(1-) def: "A cephalosporin carboxylate anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side groups." [] synonym: "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H13N8O4S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12-/m1/s1/fC14H13N8O4S3/h16H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLYYVTUWGNIJIB-WAXYOROUDE" RELATED InChIKey [ChEBI:] xref: Beilstein:4241223 "Beilstein Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:474053 ! cefazolin [Term] id: CHEBI:53658 name: ceftriaxone(1-) def: "A cephalosporin carboxylate anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side groups." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C18H17N8O7S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1/fC18H17N8O7S3/h21,23H,19H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAAUVRVFOQPIGI-FOZMMAOUDG" RELATED InChIKey [ChEBI:] xref: Beilstein:7066100 "Beilstein Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:29007 ! ceftriaxone [Term] id: CHEBI:53659 name: diamine oxidase inhibitor def: "A drug that has the ability to block oxidative deamination of naturally occurring diamines." [] synonym: "diamine oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:53660 name: 4-chlorophenylhydrazine def: "Phenylhydrazine substituted at the para position by a chloro group." [] synonym: "(4-chlorophenyl)hydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7ClN2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXNOGQJZAOXWAQ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N-(4-chlorophenyl)hydrazine" RELATED [ChEBI:] synonym: "NNc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:606843 "Beilstein Registry Number" xref: ChemIDplus:1073-69-4 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" is_a: CHEBI:25996 ! phenylhydrazines [Term] id: CHEBI:53661 name: alexidine def: "An amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge." [] synonym: "1,1'-Hexamethylenebis(5-(2-ethylhexyl)biguanide)" RELATED [ChemIDplus:] synonym: "alexidina" RELATED INN [ChemIDplus:] synonym: "alexidine" RELATED INN [ChemIDplus:] synonym: "alexidinum" RELATED INN [ChemIDplus:] synonym: "C26H56N10" RELATED FORMULA [ChEBI:] synonym: "CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)/f/h27-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=LFVVNPBBFUSSHL-UEYFBWOLCB" RELATED InChIKey [ChEBI:] synonym: "N,N''''-hexane-1,6-diylbis[N'-(2-ethylhexyl)(imidodicarbonimidic diamide)]" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide" RELATED [ChemIDplus:] xref: Beilstein:2404807 "Beilstein Registry Number" xref: ChemIDplus:22573-93-9 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" is_a: CHEBI:53662 ! biguanides relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:53662 name: biguanides alt_id: CHEBI:35529 def: "A class of oral hypoglycemic drugs used for diabetes mellitus or prediabetes treatment. They have a structure based on the 2-carbamimidoylguanidine skeleton." [] is_a: CHEBI:24436 ! guanidines relationship: has_role CHEBI:35526 ! hypoglycemic drug [Term] id: CHEBI:53663 name: guaiacylglycerol def: "A compound made up of a guaiacyl core with an alpha-glyceryl substituent para to the aromatic hydroxy group." [] synonym: "1-(3-methoxy-4-hydroxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:] synonym: "1-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:] synonym: "1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol" RELATED [ChEBI:] synonym: "4-(1,2,3-trihydroxypropyl)-2-methoxyphenol" RELATED [ChEBI:] synonym: "alpha-Guaiacylglycerol" RELATED [ChemIDplus:] synonym: "C10H14O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)C(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LSKFUSLVUZISST-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:3094344 "Beilstein Registry Number" xref: ChemIDplus:1208-42-0 "CAS Registry Number" is_a: CHEBI:33857 ! aromatic primary alcohol [Term] id: CHEBI:53664 name: dehydroglycinate def: "The carboxylate anion of 1,2-didehydroglycine." [] synonym: "[O-]C(=O)C=N" RELATED SMILES [ChEBI:] synonym: "C2H2NO2" RELATED FORMULA [ChEBI:] synonym: "iminoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1/fC2H2NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVMUHOAONWHJBV-DQEYXMQQCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:5422879 "Beilstein Registry Number" is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:53647 ! dehydroglycine [Term] id: CHEBI:53665 name: oxazinoquinoline def: "Any organic heterotricyclic compound based on a skeleton comprised of an oxazine ring fused onto a quinoline system." [] synonym: "oxazinoquinolines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:53666 name: kaurane diterpenoid def: "A diterpenoid compound having a kaurane skeleton." [] synonym: "kaurane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:36539 ! kaurane [Term] id: CHEBI:53667 name: cefadroxil monohydrate def: "The monohydrate of cefadroxil." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)" RELATED [IUPAC:] synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N3O6S" RELATED FORMULA [ChEBI:] synonym: "Cefadroxil" RELATED [KEGG DRUG:] synonym: "cefadroxil" RELATED INN [ChemIDplus:] synonym: "Cefadroxil 1-wasser" RELATED [ChemIDplus:] synonym: "InChI=1/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t10-,11-,15-;/m1./s1/f/h18,23H;" RELATED InChI [ChEBI:] synonym: "InChIKey=NBFNMSULHIODTC-WAGOCBSGDP" RELATED InChIKey [ChEBI:] synonym: "O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5694571 "Beilstein Registry Number" xref: ChemIDplus:66592-87-8 "CAS Registry Number" xref: DrugBank:66592-87-8 "CAS Registry Number" xref: DrugBank:DB01140 "DrugBank" xref: KEGG DRUG:66592-87-8 "CAS Registry Number" xref: KEGG DRUG:D02353 "KEGG DRUG" xref: Patent:US4504657 "Patent" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:3479 ! cefadroxil [Term] id: CHEBI:53668 name: 3-bromotyrosine def: "A compound comprising a tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring." [] synonym: "3-Bromo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Bromo-L-tyrosine" RELATED [ChEBI:] synonym: "BrY" RELATED [ChEBI:] synonym: "C9H10BrNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HGWOSUKIFQMEIF-ZJHFRXLXDZ" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(Br)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:3204809 "Beilstein Registry Number" xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:22930 ! bromoamino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:53669 name: cefadroxil(1-) def: "A cephalosporin carboxylate anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side chain." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N3O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1/fC16H16N3O5S/h18H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOEGTKLJZSQCCD-RJOXJQAODU" RELATED InChIKey [ChEBI:] is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:3479 ! cefadroxil [Term] id: CHEBI:53670 name: cefotaxime(1-) def: "A cephalosporin carboxylate anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N5O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1/fC16H16N5O7S2/h19H,17H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPRBEKHLDVQUJE-VZODTKQLDV" RELATED InChIKey [ChEBI:] xref: Beilstein:8174207 "Beilstein Registry Number" xref: Gmelin:1794119 "Gmelin Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:204928 ! cefotaxime [Term] id: CHEBI:53671 name: poly(glycidyl methacrylate) def: "A polymer composed of repeating 1-methyl-1-[(oxiran-2-ylmethoxy)carbonyl]ethylene units." [] synonym: "(C9H16O3)n" RELATED FORMULA [ChEBI:] synonym: "poly(oxiran-2-ylmethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyglycidyl methacrylate" RELATED [ChemIDplus:] synonym: "poly{1-methyl-1-[(oxiran-2-ylmethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9474561 "Beilstein Registry Number" xref: ChemIDplus:25067-05-4 "CAS Registry Number" xref: NIST Chemistry WebBook:25067-05-4 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53672 name: poly(2,7-carbozolene vinylene) def: "A polymer composed of repeating 2,7-diethenyl-9H-carbazole units." [] synonym: "(C16H11N)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53673 name: poly(aryleneethynylene) def: "A polymer containing alternating arylene and ethynylene repeating units." [] synonym: "poly(aryleneethynylene)s" RELATED [SUBMITTER:] synonym: "polyaryleneethynylene" RELATED [SUBMITTER:] synonym: "polyaryleneethynylenes" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53674 name: poly(naphthalene-1,4-diylethynediyl) def: "A polymer composed of repeating 1-ethynylnaphthalene units." [] synonym: "(C12H6)n" RELATED FORMULA [ChEBI:] synonym: "poly(naphthalene-1,4-diylethyne-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53673 ! poly(aryleneethynylene) [Term] id: CHEBI:53675 name: ceftazidime sodium def: "A cephalosporin sodium salt having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "[Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C22H21N6NaO7S2" RELATED FORMULA [ChEBI:] synonym: "C22H21N6O7S2.Na" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1/fC22H21N6O7S2.Na/h25H,23H2;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JEEWDSDYUSEQML-JVSQJORXDH" RELATED InChIKey [ChEBI:] synonym: "sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6629703 "Beilstein Registry Number" xref: ChemIDplus:73547-61-2 "CAS Registry Number" xref: DrugBank:DB00438 "DrugBank" xref: Gmelin:1804880 "Gmelin Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:3508 ! ceftazidime [Term] id: CHEBI:53676 name: ceftazidime(1-) def: "A cephalosporin carboxylate anion having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side groups." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C22H21N6O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1/fC22H21N6O7S2/h25H,23H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORFOPKXBNMVMKC-BIKHVZCNDW" RELATED InChIKey [ChEBI:] xref: Beilstein:6630563 "Beilstein Registry Number" xref: Gmelin:1795652 "Gmelin Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:3508 ! ceftazidime [Term] id: CHEBI:53678 name: 3-chloro-L-tyrosine def: "A compound comprising a tyrosine core with a chloro- substituent ortho to the hydroxy group on the benzene ring." [] synonym: "3-chloro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chlorotyrosine" RELATED [ChEBI:] synonym: "C9H10ClNO3" RELATED FORMULA [ChEBI:] synonym: "ClY" RELATED [ChEBI:] synonym: "InChI=1/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACWBBAGYTKWBCD-ZJHFRXLXDL" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2941263 "Beilstein Registry Number" xref: ChemIDplus:7423-93-0 "CAS Registry Number" xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:23129 ! chloroamino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:53679 name: N-acetyldichloro-L-tyrosine def: "A compound comprising an L-tyrosine core with two chloro- substituents at each position ortho to the benzyl hydroxy group; and an acetyl substituent on the nitrogen atom." [] synonym: "C11H11Cl2NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11Cl2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1/f/h14,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXTXIPSILLOFNY-JKACNYENDA" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-3,5-dichloro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "NAcDiCIY" RELATED [ChEBI:] xref: Beilstein:2704121 "Beilstein Registry Number" xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:53680 name: dihalogenated L-tyrosine def: "A derivative of L-tyrosine which has two halogeno- substituents on the benzyl moiety." [] synonym: "dihalogenated L-tyrosines" RELATED [ChEBI:] synonym: "dihalogenated tyrosine" RELATED [ChEBI:] synonym: "dihalogenated tyrosines" RELATED [ChEBI:] synonym: "DiX-Tyr" RELATED [ChEBI:] xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:27177 ! L-tyrosine derivative relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:53681 name: ionomer def: "A polymer that contain both neutral and charged repeating units." [] synonym: "ionomers" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53682 name: nafion def: "An ionomer formed by incorporating perfluorovinyl ether groups terminated with sulfonate groups onto a tetrafluoroethylene (Teflon) backbone." [] synonym: "Nafion-H" RELATED [SUBMITTER:] synonym: "Perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether)-tetrafluoroethylene copolymer" RELATED [ChemIDplus:] synonym: "Poly(perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid-co-tetrafluoroethene)" RELATED [ChemIDplus:] synonym: "Tetrafluoroethylene-perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether) copolymer" RELATED [ChemIDplus:] synonym: "tetrafluoroethylene-perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid copolymer" RELATED [SUBMITTER:] xref: Beilstein:8195139 "Beilstein Registry Number" xref: ChemIDplus:31175-20-9 "CAS Registry Number" is_a: CHEBI:53310 ! copolymer is_a: CHEBI:53681 ! ionomer [Term] id: CHEBI:53683 name: poly(silane) def: "A polymer containing exclusively silicon atoms in the backbone." [] synonym: "poly(silane)s" RELATED [SUBMITTER:] synonym: "polysilane" RELATED [SUBMITTER:] synonym: "polysilanes" RELATED [SUBMITTER:] is_a: CHEBI:25713 ! organosilicon compound is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53684 name: poly(dimethylsilanediyl) def: "A polymer composed of repeating dimethylsilane units." [] synonym: "(C2H6Si)n" RELATED FORMULA [ChEBI:] synonym: "poly(dimethylsilane)" RELATED [SUBMITTER:] synonym: "polydimethylsilane" RELATED [SUBMITTER:] xref: Beilstein:9319096 "Beilstein Registry Number" is_a: CHEBI:53683 ! poly(silane) [Term] id: CHEBI:53685 name: 3,5-dichloro-4-hydroxybenzoic acid def: "A derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring." [] synonym: "3,5-dichloro-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4Cl2O3" RELATED FORMULA [ChEBI:] synonym: "DiClHBz" RELATED [ChEBI:] synonym: "InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AULKDLUOQCUNOK-WXRBYKJCCH" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(Cl)c(O)c(Cl)c1" RELATED SMILES [ChEBI:] xref: CiteXplore:15589368 "PubMed citation" is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: has_functional_parent CHEBI:30763 ! 4-hydroxybenzoic acid relationship: is_conjugate_acid_of CHEBI:53686 ! 3,5-dichloro-4-hydroxybenzoate [Term] id: CHEBI:53686 name: 3,5-dichloro-4-hydroxybenzoate def: "The conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1." [] synonym: "3,5-dichloro-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1/fC7H3Cl2O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AULKDLUOQCUNOK-JWNWTCHPCY" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc(cc1Cl)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: is_conjugate_base_of CHEBI:53685 ! 3,5-dichloro-4-hydroxybenzoic acid [Term] id: CHEBI:53687 name: tetragalactose def: "A tetrasaccharide comprising four galactose residues in sequential beta(1->4) linkage." [] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp" RELATED [JCBN:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUEWUZLMQUOBSB-BCCVJZSNBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "tetragalactose" EXACT [ChEBI:] xref: CiteXplore:16937053 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:53688 name: methyl beta-D-glucuronoside def: "Derivative of beta-D-glucuronic acid in which a methoxy- group occurs at the anomeric carbon." [] synonym: "beta-methyl-D-glucuronoside" RELATED [ChEBI:] synonym: "C7H12O7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-,7+/m0/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BOFXVYGDIRCHEQ-QKQWQTAXDT" RELATED InChIKey [ChEBI:] synonym: "methyl beta-D-glucuronoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl-beta-D-glucuronoside" RELATED [ChEBI:] xref: CiteXplore:16937053 "PubMed citation" is_a: CHEBI:24298 ! glucuronic acid relationship: has_functional_parent CHEBI:28860 ! beta-D-glucuronic acid [Term] id: CHEBI:53689 name: hyperbranched polymer def: "A polymer containing many branched main chains." [] synonym: "hyper-branched polymer" RELATED [SUBMITTER:] synonym: "hyper-branched polymers" RELATED [SUBMITTER:] synonym: "hyperbranched polymers" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53690 name: beta-D-GlcpA-(1->3)-alpha-D-GalpA-(1->2)-L-Rha def: "A trisaccharide comprising sequentially linked D-glucuronic acid, D-galacturonic acid and 6-deoxy-L-rhamnose residues." [] synonym: "beta-D-glucopyranuronosyl-(1->3)-alpha-D-galactopyranuronosyl-(1->2)-6-deoxy-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O17" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O17/c1-2-3(19)5(21)13(16(30)31-2)35-18-9(25)10(8(24)12(34-18)15(28)29)32-17-7(23)4(20)6(22)11(33-17)14(26)27/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/t2-,3-,4-,5+,6-,7+,8+,9+,10-,11-,12-,13+,16?,17+,18+/m0/s1/f/h26,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQXWNXNNCNMCTA-UYKSHVEODE" RELATED InChIKey [ChEBI:] xref: CiteXplore:16937053 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:53691 name: amidotrizoic acid def: "A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions." [] synonym: "2,4,6-Triiodo-3,5-diacetamidobenzoic acid" RELATED [ChemIDplus:] synonym: "3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid" RELATED [ChemIDplus:] synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acide amidotrizoique" RELATED [ChemIDplus:] synonym: "Acidum amidotrizoicum" RELATED [ChEBI:] synonym: "Acidum diacetylaminotrijodbenzoicum" RELATED [ChEBI:] synonym: "Amidotrizoate" RELATED [ChemIDplus:] synonym: "C11H9I3N2O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" RELATED SMILES [ChEBI:] synonym: "Diatrizoate" RELATED [ChemIDplus:] synonym: "Diatrizoesaure" RELATED [ChEBI:] synonym: "Diatrizoic acid" RELATED [KEGG DRUG:] synonym: "InChI=1/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/f/h15-16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=YVPYQUNUQOZFHG-KAWPVFOWCS" RELATED InChIKey [ChEBI:] synonym: "Methalamic acid" RELATED [DrugBank:] synonym: "Triombrin" RELATED [ChemIDplus:] synonym: "Urografin acid" RELATED [DrugBank:] synonym: "Urogranoic acid" RELATED [DrugBank:] xref: Beilstein:2225144 "Beilstein Registry Number" xref: ChemIDplus:117-96-4 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: DrugBank:117-96-4 "CAS Registry Number" xref: DrugBank:DB00271 "DrugBank" xref: KEGG DRUG:117-96-4 "CAS Registry Number" xref: KEGG DRUG:D02240 "KEGG DRUG" is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:37142 ! organoiodine compound relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:53692 name: sodium amidotrizoate def: "A benzoic acid sodium salt having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions." [] synonym: "3,5-Diacetylamino-2,4,6-trijodbenzosaeure natrium" RELATED [ChemIDplus:] synonym: "[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" RELATED SMILES [ChEBI:] synonym: "Amidotrizoate" RELATED [DrugBank:] synonym: "amidotrizoate de sodium" RELATED INN [ChemIDplus:] synonym: "amidotrizoato sodico" RELATED INN [ChemIDplus:] synonym: "C11H8I3N2NaO4" RELATED FORMULA [ChEBI:] synonym: "Diatriazoate" RELATED [DrugBank:] synonym: "Diatrizoate sodium" RELATED [KEGG DRUG:] synonym: "Diatrizoate sodium salt" RELATED [ChemIDplus:] synonym: "Diatrizoic acid sodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1/fC11H8I3N2O4.Na/h15-16H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEYOIOAKZLALAP-AKOBBZHVCT" RELATED InChIKey [ChEBI:] synonym: "Monosodium 3,5-diacetamido-2,4,6-triiodobenzoate" RELATED [ChemIDplus:] synonym: "natrii amidotrizoas" RELATED INN [ChemIDplus:] synonym: "sodium 3,5-diacetamido-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium amidotrizoate" RELATED INN [KEGG DRUG:] synonym: "Sodium diacetyldiaminetriiodobenzoate" RELATED [ChEBI:] synonym: "Sodium Diatrizoate" RELATED [ChemIDplus:] xref: Beilstein:4082984 "Beilstein Registry Number" xref: ChemIDplus:737-31-5 "CAS Registry Number" xref: DrugBank:DB00271 "DrugBank" xref: KEGG DRUG:737-31-5 "CAS Registry Number" xref: KEGG DRUG:D01013 "KEGG DRUG" is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:53691 ! amidotrizoic acid relationship: has_role CHEBI:37338 ! radioopaque medium [Term] id: CHEBI:53693 name: 2,5-diiodohistidine def: "An L-histidine derivative having iodo substituents at the 2- and 5(4)-positions." [] synonym: "2,4-diiodo-L-histidine" RELATED [ChEBI:] synonym: "2,4-diiodohistidine" RELATED [ChEBI:] synonym: "2,5-diiodo-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7I2N3O2" RELATED FORMULA [ChEBI:] synonym: "diiodohistidine" RELATED [ChEBI:] synonym: "InChI=1/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMELUTBTYDGWOF-SKTWNXDZDS" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6599014 "Beilstein Registry Number" xref: CiteXplore:15206581 "PubMed citation" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:24599 ! histidine derivative is_a: CHEBI:24862 ! iodoamino acid [Term] id: CHEBI:53694 name: 5-iodo-L-histidine def: "An L-histidine derivative having an iodo substituent at the 5-position." [] synonym: "5-iodo-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Iodo-L-histidine" EXACT [ChemIDplus:] synonym: "5-iodohistidine" RELATED [ChEBI:] synonym: "C6H8IN3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8IN3O2/c7-5-4(9-2-10-5)1-3(8)6(11)12/h2-3H,1,8H2,(H,9,10)(H,11,12)/t3-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAKROHZJMPGWQF-FIBJZCJTDG" RELATED InChIKey [ChEBI:] synonym: "monoiodohistidine" RELATED [ChEBI:] synonym: "N[C@@H](Cc1nc[nH]c1I)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10316 "Beilstein Registry Number" xref: ChemIDplus:40649-71-6 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:24599 ! histidine derivative is_a: CHEBI:24862 ! iodoamino acid [Term] id: CHEBI:53695 name: poly(methyl acrylate-block-deuterated styrene) def: "A diblock copolymer composed of adjacent blocks of poly(methyl acrylate) and deuterated polystyrene." [] synonym: "deuterated poly(styrene)-b-poly(methyl acrylate)" RELATED [SUBMITTER:] synonym: "deuterated poly(styrene)-block-poly(methyl acrylate)" RELATED [SUBMITTER:] synonym: "deuterated polystyrene-b-poly(methyl acrylate)" RELATED [SUBMITTER:] synonym: "deuterated polystyrene-block-poly(methyl acrylate)" RELATED [SUBMITTER:] synonym: "dPS-b-PMA" RELATED [SUBMITTER:] synonym: "dPS-block-PMA" RELATED [SUBMITTER:] synonym: "PMA-b-dPS" RELATED [SUBMITTER:] synonym: "PMA-block-dPS" RELATED [SUBMITTER:] synonym: "poly(deuterated styrene-b-methyl acrylate)" RELATED [SUBMITTER:] synonym: "poly(deuterated styrene-block-methyl acrylate)" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate)-b-deuterated poly(styrene)" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate)-b-deuterated-polystyrene" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate)-block-deuterated-poly(styrene)" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate)-block-deuterated-polystyrene" RELATED [SUBMITTER:] synonym: "poly(methyl acrylate-b-deuterated styrene)" RELATED [SUBMITTER:] is_a: CHEBI:53512 ! diblock copolymer [Term] id: CHEBI:53696 name: disodium L-tyrosinate def: "The disodium salt of L-tyrosine." [] synonym: "[Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H9NNa2O3" RELATED FORMULA [ChEBI:] synonym: "disodium L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/q;2*+1/p-2/t8-;;/m0../s1/fC9H9NO3.2Na/h11h;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=ASIYFCYUCMQNGK-MXPDJPPLDT" RELATED InChIKey [ChEBI:] synonym: "L-Tyrosine disodium salt" RELATED [ChemIDplus:] synonym: "L-Tyrosine sodium salt (1:2)" RELATED [ChemIDplus:] xref: Beilstein:9523689 "Beilstein Registry Number" xref: ChemIDplus:69847-45-6 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:32761 ! L-tyrosinate(2-) [Term] id: CHEBI:53697 name: tyrosine-4-azobenzenearsonate def: "An L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring." [] synonym: "3-[(4-arsonophenyl)diazenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "ABA-T" RELATED [ChemIDplus:] synonym: "ABA-Tyr" RELATED [ChEBI:] synonym: "Arsanilazotyrosine" RELATED [ChemIDplus:] synonym: "Azobenzenarsonate-tyrosine" RELATED [ChemIDplus:] synonym: "C15H16AsN3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H16AsN3O6/c17-12(15(21)22)7-9-1-6-14(20)13(8-9)19-18-11-4-2-10(3-5-11)16(23,24)25/h1-6,8,12,20H,7,17H2,(H,21,22)(H2,23,24,25)/b19-18+/t12-/m0/s1/f/h21,23-24H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTPAIUXEQXVJCO-LNVKXTGGDG" RELATED InChIKey [ChEBI:] synonym: "L-Tyrosine-4-azobenzenearsonate" RELATED [ChemIDplus:] synonym: "L-Tyrosine-p-azobenzenearsonate" RELATED [ChemIDplus:] synonym: "mono(p-azobenzenearsonic acid)tyrosine" RELATED [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-azobenzenearsonate-L-tyrosine" RELATED [ChEBI:] xref: ChemIDplus:33650-94-1 "CAS Registry Number" xref: CiteXplore:53840 "PubMed citation" xref: CiteXplore:90089 "PubMed citation" is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:48959 ! monoazo compound relationship: has_functional_parent CHEBI:17895 ! L-tyrosine relationship: has_functional_parent CHEBI:49477 ! arsanilic acid [Term] id: CHEBI:53698 name: N-(2,4-dinitrophenyl)aminohexanoic acid def: "A compound comprising hexanoic acid with a (2,4-dinitrophenyl)amino substituent at position C-6." [] synonym: "2,4-dinitrophenyl-epsilon-aminocaproic acid" RELATED [ChEBI:] synonym: "6-[(2,4-dinitrophenyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-N-(2,4-Dinitrophenyl)aminohexanoic acid" RELATED [ChemIDplus:] synonym: "C12H15N3O6" RELATED FORMULA [ChEBI:] synonym: "Dnp-aminocaproic acid" RELATED [ChemIDplus:] synonym: "DNP-Cap" RELATED [ChEBI:] synonym: "Dnp-epsilon-aminocaproate" RELATED [ChemIDplus:] synonym: "InChI=1/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYUWUKIAUDIXCQ-WYUMXYHSCA" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:2821079 "Beilstein Registry Number" xref: ChemIDplus:10466-72-5 "CAS Registry Number" xref: CiteXplore:53840 "PubMed citation" xref: CiteXplore:7076676 "PubMed citation" is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:16586 ! 6-aminohexanoic acid [Term] id: CHEBI:53699 name: 4-arsonophenyldiazenyl group def: "An organoheteryl group consisting of arsonophenyl attached to diazene at the 4-position and having the beta-nitrogen as the point of attachment." [] synonym: "4-arsonophenyldiazenyl" RELATED [ChEBI:] synonym: "C7H9AsN2O3" RELATED FORMULA [ChEBI:] synonym: "C\\N=N\\c1ccc(cc1)[As](O)(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:53840 "PubMed citation" is_a: CHEBI:33456 ! organoheteryl group relationship: has_functional_parent CHEBI:49477 ! arsanilic acid relationship: has_parent_hydride CHEBI:30096 ! diazene [Term] id: CHEBI:53700 name: quinoline yellow def: "A quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2." [] synonym: "11641 Yellow" RELATED [ChemIDplus:] synonym: "2-(2-Quinolyl)-1,3-indandione" RELATED [ChemIDplus:] synonym: "2-(2-Quinolyl)-1,3-indanedione" RELATED [ChemIDplus:] synonym: "2-(quinolin-2-yl)-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H11NO2" RELATED FORMULA [ChEBI:] synonym: "D&C Yellow No 11" RELATED [ChemIDplus:] synonym: "Erio Chinoline Yellow 4G" RELATED [ChemIDplus:] synonym: "InChI=1/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZMJMCDDWKSTTK-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "Quinophthalone" RELATED [ChemIDplus:] xref: Beilstein:1536880 "Beilstein Registry Number" xref: ChemIDplus:83-08-9 "CAS Registry Number" xref: CiteXplore:6685013 "PubMed citation" is_a: CHEBI:26513 ! quinolines relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53702 name: benzylpenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin." [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(phenylacetyl)amino]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "benzylpenicilloyl" RELATED [ChEBI:] synonym: "BPO" RELATED [ChEBI:] synonym: "C17H22N2O4S" RELATED FORMULA [ChEBI:] synonym: "penicilloyl G" RELATED [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:1709917 "PubMed citation" xref: CiteXplore:19562301 "PubMed citation" xref: CiteXplore:4067316 "PubMed citation" xref: CiteXplore:6161899 "PubMed citation" xref: CiteXplore:7275823 "PubMed citation" xref: CiteXplore:7503403 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:18208 ! benzylpenicillin [Term] id: CHEBI:53703 name: phenoxymethylpenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of phenoxymethylpenicillin." [] synonym: "(2R,4S)-2-{(R)-carbonyl[(phenoxyacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)COc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H20N2O6S" RELATED FORMULA [ChEBI:] synonym: "penicilloyl V" RELATED [ChEBI:] synonym: "phenoxomethylpenicilloyl" RELATED [ChEBI:] synonym: "phenoxymethylpenicilloyl" RELATED [ChEBI:] synonym: "PVO" RELATED [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:19562301 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:27446 ! phenoxymethylpenicillin [Term] id: CHEBI:53704 name: ampicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of ampicillin." [] synonym: "(2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carbonyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "ampicilloyl" RELATED [ChEBI:] synonym: "APO" RELATED [ChEBI:] synonym: "C17H23N3O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:7275823 "PubMed citation" xref: CiteXplore:7503403 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:28971 ! ampicillin [Term] id: CHEBI:53705 name: amoxicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of amoxicillin." [] synonym: "(2R)-2-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "AMO" RELATED [ChEBI:] synonym: "amoxicilloyl" RELATED [ChEBI:] synonym: "AXO" RELATED [ChEBI:] synonym: "C17H23N3O5S" RELATED FORMULA [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" xref: CiteXplore:2438963 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:2676 ! amoxicillin [Term] id: CHEBI:53706 name: phenoxymethylpenicillanyl group def: "The acyl group formed from phenoxymethylpenicillin." [] synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H18N2O5S" RELATED FORMULA [ChEBI:] synonym: "phenoxomethylpenicillanyl" RELATED [ChEBI:] synonym: "phenoxymethylpenicillanyl" RELATED [ChEBI:] synonym: "PVA" RELATED [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:27446 ! phenoxymethylpenicillin [Term] id: CHEBI:53707 name: polyisocyanide def: "A polymer composed of repeating substituted or unsubstituted methanimine units." [] synonym: "(CNR)n" RELATED FORMULA [ChEBI:] synonym: "poly(isocyanide)s" RELATED [SUBMITTER:] synonym: "polyisocyanides" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53708 name: poly(isocyanide) def: "A polymer composed of repeating methanimine units." [] synonym: "(CHN)n" RELATED FORMULA [ChEBI:] xref: Beilstein:11044375 "Beilstein Registry Number" xref: Beilstein:11044376 "Beilstein Registry Number" is_a: CHEBI:53707 ! polyisocyanide [Term] id: CHEBI:53709 name: poly(ethylene glycol monomethacrylate) def: "A poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a hydroxyl group at the omega-terminus." [] synonym: "alpha-methacryloyl-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WOBHKFSMXKNTIM-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "PEG-MA" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol methacrylate)" RELATED [SUBMITTER:] synonym: "poly(ethylene glycol) methacrylate" RELATED [ChEBI:] synonym: "polyethylene glycol methacrylate" RELATED [SUBMITTER:] xref: Beilstein:10526753 "Beilstein Registry Number" is_a: CHEBI:46793 ! poly(ethylene glycol) [Term] id: CHEBI:53710 name: conjugated polymer def: "A polymer composed of a main chain containing a sequence of conjugated multiple bonds." [] synonym: "conjugated polymers" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53711 name: hexa-L-lysine monohydrobromide def: "A compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide." [] synonym: "[H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C36H74N12O7.HBr" RELATED FORMULA [ChEBI:] synonym: "C36H75BrN12O7" RELATED FORMULA [ChEBI:] synonym: "hexalysine hydrobromide" RELATED [ChEBI:] synonym: "InChI=1/C36H74N12O7.BrH/c37-19-7-1-13-25(43)31(49)44-26(14-2-8-20-38)32(50)45-27(15-3-9-21-39)33(51)46-28(16-4-10-22-40)34(52)47-29(17-5-11-23-41)35(53)48-30(36(54)55)18-6-12-24-42;/h25-30H,1-24,37-43H2,(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55);1H/t25-,26-,27-,28-,29-,30-;/m0./s1/fC36H74N12O7.Br.H/h44-48,54H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARHYOLADMXCVQI-JZPCMZTQDV" RELATED InChIKey [ChEBI:] synonym: "L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysine hydrobromide" EXACT IUPAC_NAME [IUPAC:] synonym: "poly-L-lysine hydrobromide (PLL6)" RELATED [ChEBI:] xref: CiteXplore:10930630 "PubMed citation" is_a: CHEBI:48367 ! hydrobromide is_a: CHEBI:53224 ! poly(amide) [Term] id: CHEBI:53712 name: amoxicillanyl group def: "The acyl group formed from amoxicillin." [] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "amoxicillanyl" RELATED [ChEBI:] synonym: "AXA" RELATED [ChEBI:] synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:2676 ! amoxicillin [Term] id: CHEBI:53713 name: ampicillanyl group def: "The acyl group formed from ampicillin." [] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "ampicillanyl" RELATED [ChEBI:] synonym: "APA" RELATED [ChEBI:] synonym: "C16H19N3O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:16033609 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:2676 ! amoxicillin [Term] id: CHEBI:53714 name: poly(L-isocyanolalanyl-L-alanine methyl ester) def: "A polymer composed of repeating methyl (2S)-2-[(2S)-2-(methylideneamino)propanamido]propanoate units." [] synonym: "(C8H12N2O3)n" RELATED FORMULA [ChEBI:] synonym: "LL-PIAA" RELATED [SUBMITTER:] is_a: CHEBI:53707 ! polyisocyanide [Term] id: CHEBI:53715 name: poly(styrene)-block-poly(butadiene)-block-poly(styrene) def: "A triblock copolymer composed of a central polybutadiene chain flanked on each side by polystyrene chains." [] synonym: "poly(styrene)-b-poly(butadiene)-b-poly(styrene)" RELATED [SUBMITTER:] synonym: "polystyrene-b-polybutadiene-b-polystyrene" RELATED [SUBMITTER:] synonym: "polystyrene-block-polybutadiene-block-polystyrene" RELATED [SUBMITTER:] synonym: "PS-b-PBD-b-PS" RELATED [SUBMITTER:] synonym: "PS-block-PBD-block-PS" RELATED [SUBMITTER:] xref: Beilstein:10523612 "Beilstein Registry Number" is_a: CHEBI:53513 ! triblock copolymer [Term] id: CHEBI:53716 name: poly(fluorene-co-phenylene) def: "A copolymer composed of repeating substituted or unsubstituted fluorene and phenylene units." [] synonym: "poly(fluorene-co-phenylene)s" RELATED [SUBMITTER:] synonym: "polyfluorene-co-polyphenylene" RELATED [SUBMITTER:] synonym: "polyfluorene-co-polyphenylenes" RELATED [SUBMITTER:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:53717 name: poly(fluorene-2,7-diyl-co-1,4-phenylene) def: "A copolymer composed of unsubstituted 2,7-fluorene and 1,4-phenylene units." [] is_a: CHEBI:53716 ! poly(fluorene-co-phenylene) [Term] id: CHEBI:53718 name: poly(9,9'-fluorene) def: "A polymer composed of repeating substituted or unsubstituted fluorene units linked at the 9- and 9'-positions." [] synonym: "poly(9,9'-fluorene)s" RELATED [ChEBI:] is_a: CHEBI:53314 ! polyfluorene [Term] id: CHEBI:53719 name: poly(N-dodecylacrylamide) def: "A polymer composed of repeating 1-(dodecylcarbamoyl)ethylene units." [] synonym: "(C15H29NO)n" RELATED FORMULA [ChEBI:] synonym: "poly(N-dodecyl acrylamide)" RELATED [SUBMITTER:] synonym: "poly(N-dodecyl-acrylamide)" RELATED [SUBMITTER:] synonym: "poly(N-dodecylacrylamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly-N-dodecyl-acrylamide" RELATED [SUBMITTER:] synonym: "poly[1-(dodecylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8391285 "Beilstein Registry Number" is_a: CHEBI:53656 ! polyacrylamide [Term] id: CHEBI:53720 name: poly(sulfide) def: "A polymer containing sulfur-sulfur linkages in the backbone." [] synonym: "poly(sulfide)s" RELATED [SUBMITTER:] synonym: "poly(sulphide)" RELATED [ChEBI:] synonym: "polysulfide" RELATED [ChEBI:] synonym: "polysulfides" RELATED [SUBMITTER:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53721 name: oleylanilide def: "An amide of oleic acid and aniline." [] synonym: "(9Z)-N-cyclohexyloctadec-9-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-N-phenyl-9-octadecenamide" RELATED [ChEBI:] synonym: "(Z)-N-Phenyl-9-octadeceneamide" RELATED [ChemIDplus:] synonym: "C24H45NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "cis-9-Octadecenanilide" RELATED [ChemIDplus:] synonym: "InChI=1/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,23H,2-8,11-22H2,1H3,(H,25,26)/b10-9-/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYFXMHOXQRGRLF-ZGAWYSOHDS" RELATED InChIKey [ChEBI:] synonym: "Oleanilide" RELATED [ChemIDplus:] synonym: "Oleic acid anilide" RELATED [ChemIDplus:] synonym: "Oleoylanilide" RELATED [ChemIDplus:] synonym: "Oleyl anilide" RELATED [ChemIDplus:] xref: Beilstein:2660394 "Beilstein Registry Number" xref: ChemIDplus:5429-85-6 "CAS Registry Number" xref: CiteXplore:6205897 "PubMed citation" is_a: CHEBI:13248 ! anilide relationship: has_functional_parent CHEBI:16196 ! oleic acid [Term] id: CHEBI:53722 name: linoleylanilide def: "An amide conjugate of linoleic acid and aniline." [] synonym: "(9Z,12Z)-N-cyclohexyl-9,12-octadecadiensaeureamid" RELATED [ChemIDplus:] synonym: "(9Z,12Z)-N-cyclohexyloctadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,12Z)-N-phenyl-9,12-octadecadienamide" RELATED [ChEBI:] synonym: "all-cis-9,12-octadecadienoic acid anilide" RELATED [ChEBI:] synonym: "alpha-linoleic acid anilide" RELATED [ChEBI:] synonym: "C24H43NO" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "cis,cis-9,12-octadecadienoic acid anilide" RELATED [ChEBI:] synonym: "cis,cis-linoleic acid anilide" RELATED [ChEBI:] synonym: "cis-9,cis-12-octadecadienoic acid anilide" RELATED [ChEBI:] synonym: "cis-Delta9,12-octadecadienoic acid anilide" RELATED [ChEBI:] synonym: "clinolamida" RELATED INN [ChemIDplus:] synonym: "clinolamide" RELATED INN [ChemIDplus:] synonym: "Clinolamide" RELATED [ChemIDplus:] synonym: "clinolamidum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,23H,2-5,8,11-22H2,1H3,(H,25,26)/b7-6-,10-9-/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=OFSPDNIHQQKLPZ-XHRLWDNGDW" RELATED InChIKey [ChEBI:] synonym: "linoleic acid anilide" RELATED [ChEBI:] synonym: "Linoleic acid cyclohexylamide" RELATED [ChemIDplus:] synonym: "linoleic anilide" RELATED [ChEBI:] synonym: "Linolexamide" RELATED [ChemIDplus:] synonym: "N-Cyclohexyllinoleamide" RELATED [ChemIDplus:] synonym: "N-phenyllinolamide" RELATED [ChEBI:] synonym: "telfairic acid anilide" RELATED [ChEBI:] xref: Beilstein:2702239 "Beilstein Registry Number" xref: ChemIDplus:3207-50-9 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: CiteXplore:6205897 "PubMed citation" is_a: CHEBI:13248 ! anilide relationship: has_functional_parent CHEBI:17351 ! linoleic acid [Term] id: CHEBI:53723 name: poly(2-methoxyaniline-5-sulfonic acid) def: "A polymer composed of repeating (2-methoxy-5-sulfo-1,4-phenylene)imino units." [] synonym: "(C7H7NO4S)n" RELATED FORMULA [ChEBI:] synonym: "PMAS" RELATED [SUBMITTER:] synonym: "poly[(2-methoxy-5-sulfo-1,4-phenylene)imino]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9691970 "Beilstein Registry Number" is_a: CHEBI:53194 ! polyanilines [Term] id: CHEBI:53724 name: poly(chloroprene) def: "A polymer composed of repeating (2Z)-2-chlorobut-2-ene-1,4-diyl units." [] synonym: "(C4H5Cl)n" RELATED FORMULA [ChEBI:] synonym: "1,4-cis-Poly(chloropene)" RELATED [ChemIDplus:] synonym: "2-Chloro-1,3-butadiene polymer" RELATED [ChemIDplus:] synonym: "neoprene" RELATED [SUBMITTER:] synonym: "poly(2-chloro-1,3-butadiene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(2-chloro-1,3-butadiene)" RELATED [ChemIDplus:] synonym: "Poly(2-chlorobutadiene)" RELATED [ChemIDplus:] synonym: "poly[(2Z)-2-chlorobut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "polychloroprene" RELATED [SUBMITTER:] synonym: "trans-1,4-Polychloroprene" RELATED [ChemIDplus:] xref: ChemIDplus:9010-98-4 "CAS Registry Number" is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:53725 name: poly(isobutylene) def: "A polymer composed of repeating 1,1-dimethylethylene units." [] synonym: "(C4H8)n" RELATED FORMULA [ChEBI:] synonym: "2-Methylpropene polymer" RELATED [ChemIDplus:] synonym: "butyl rubber" RELATED [SUBMITTER:] synonym: "Isobutene polymer" RELATED [ChemIDplus:] synonym: "Isobutylene polymer" RELATED [ChemIDplus:] synonym: "PIB" RELATED [SUBMITTER:] synonym: "poly(1,1-dimethylethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Poly(2-methyl-1-propene)" RELATED [ChemIDplus:] synonym: "Poly(2-methylpropene)" RELATED [ChemIDplus:] synonym: "poly(2-methylpropene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyisobutene" RELATED [ChemIDplus:] synonym: "polyisobutylene" RELATED [SUBMITTER:] xref: Beilstein:8475528 "Beilstein Registry Number" xref: Beilstein:8757103 "Beilstein Registry Number" xref: ChemIDplus:9003-27-4 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-27-4 "CAS Registry Number" is_a: CHEBI:53225 ! poly(alkylene) [Term] id: CHEBI:53726 name: procion red MX-5B def: "A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position." [] synonym: "[Na+].[Na+].Oc1c(\\N=N\\c2ccccc2)c(cc2cc(cc(Nc3nc(Cl)nc(Cl)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Brilliant Red 5SKH" RELATED [ChemIDplus:] synonym: "C.I. Reactive Red 2" RELATED [ChemIDplus:] synonym: "C19H10Cl2N6Na2O7S2" RELATED FORMULA [ChEBI:] synonym: "Chemictive Brilliant Red 5B" RELATED [ChemIDplus:] synonym: "disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-phenyldiazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2/b27-26+;;/fC19H10Cl2N6O7S2.2Na/h22H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=XWZDJOJCYUSIEY-FXNAQKDJDW" RELATED InChIKey [ChEBI:] synonym: "Procion Brilliant Red 5BS" RELATED [ChemIDplus:] synonym: "Procion Brilliant Red M 5B" RELATED [ChemIDplus:] synonym: "Procion Brilliant Red MX 5B" RELATED [ChemIDplus:] synonym: "Reactive Brilliant Red 5SKH" RELATED [ChemIDplus:] xref: ChemIDplus:17804-49-8 "CAS Registry Number" xref: CiteXplore:11696055 "PubMed citation" is_a: CHEBI:37533 ! azo compound is_a: CHEBI:38056 ! triazine relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53727 name: sulfamethoxydiazine def: "A pyrimidine compound having a methoxy substituents at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine" RELATED [ChemIDplus:] synonym: "2-Sulfanilamido-5-methoxypyrimidin" RELATED [ChemIDplus:] synonym: "2-Sulfanilamido-5-methoxypyrimidine" RELATED [ChemIDplus:] synonym: "4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methoxy-2-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "5-Methoxysulfadiazine" RELATED [NIST Chemistry WebBook:] synonym: "C11H12N4O3S" RELATED FORMULA [ChEBI:] synonym: "COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPTONYMQFTZPKC-YAQRNVERCC" RELATED InChIKey [ChEBI:] synonym: "N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "Solfametossidiazina" RELATED [ChemIDplus:] synonym: "Sulfa-5-methoxypyrimidine" RELATED [ChemIDplus:] synonym: "Sulfameter" RELATED [ChemIDplus:] synonym: "sulfamethoxidiazine" RELATED [ChEBI:] synonym: "Sulfamethoxine" RELATED [ChemIDplus:] synonym: "Sulfamethoxypyrimidine" RELATED [ChemIDplus:] synonym: "sulfametoxidiazina" RELATED INN [ChemIDplus:] synonym: "sulfametoxydiazine" RELATED INN [KEGG DRUG:] synonym: "sulfametoxydiazinum" RELATED INN [ChemIDplus:] synonym: "Sulphameter" RELATED [NIST Chemistry WebBook:] synonym: "Sulphamethoxydiazine" RELATED [ChemIDplus:] xref: Beilstein:621130 "Beilstein Registry Number" xref: ChemIDplus:651-06-9 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: Gmelin:2615207 "Gmelin Registry Number" xref: KEGG DRUG:651-06-9 "CAS Registry Number" xref: KEGG DRUG:D02517 "KEGG DRUG" xref: NIST Chemistry WebBook:651-06-9 "CAS Registry Number" xref: Patent:BE633513 "Patent" xref: Patent:DE1101428 "Patent" xref: Patent:US3214335 "Patent" is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35816 ! leprostatic drug relationship: has_role CHEBI:35846 ! renal agent [Term] id: CHEBI:53728 name: 2-[(2-\{[2-(\{3-[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-ylamino]phenyl}amino)ethyl]amino}-2-oxoethoxy)acetamido]ethyl 1,2-dipalmitoylglycero-3-phosphate def: "An aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations." [] synonym: "2,3-bis(hexadecanoyloxy)propyl 2-{[(2-{[2-({3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl}amino)ethyl]amino}-2-oxoethoxy)acetyl]amino}ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C58H102N7O16P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H103N7O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-55(68)78-43-48(81-56(69)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-80-82(75,76)79-38-37-61-54(67)46-77-45-53(66)60-36-35-59-49-39-50(52(64(72)73)40-51(49)63(70)71)62-47-41-57(3,4)65(74)58(5,6)42-47/h39-40,47-48,59,62H,7-38,41-46H2,1-6H3,(H,60,66)(H,61,67)(H,75,76)/p-1/fC58H102N7O16P/h60-61H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IPYGKLYFGRBLPV-RNFKXLITCT" RELATED InChIKey [ChEBI:] synonym: "lipid hapten II" RELATED [ChEBI:] xref: CiteXplore:6281271 "PubMed citation" xref: CiteXplore:7076676 "PubMed citation" is_a: CHEBI:37739 ! glycerophospholipid is_a: CHEBI:39477 ! aminoxyls [Term] id: CHEBI:53729 name: divinyl sulfone alt_id: CHEBI:373213 def: "A sulfone compound having two S-vinyl substituents." [] synonym: "(CH2=CH)2SO2" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-sulfonyldiethene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Sulphonylbisethene" RELATED [NIST Chemistry WebBook:] synonym: "1-(Vinylsulfonyl)ethylene" RELATED [NIST Chemistry WebBook:] synonym: "Bis(ethenyl)sulfone" RELATED [ChemIDplus:] synonym: "C4H6O2S" RELATED FORMULA [ChEBI:] synonym: "C=CS(=O)(=O)C=C" RELATED SMILES [ChEBI:] synonym: "Divinyl sulphone" RELATED [ChemIDplus:] synonym: "Ethenesulfonyl-ethene" RELATED [ChEMBL:] synonym: "InChI=1/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AFOSIXZFDONLBT-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Vinyl sulfone" RELATED [ChemIDplus:] synonym: "vinyl sulphone" RELATED [ChEBI:] xref: Beilstein:1071329 "Beilstein Registry Number" xref: ChEMBL:12639572 "PubMed citation" xref: ChemIDplus:77-77-0 "CAS Registry Number" xref: CiteXplore:11696055 "PubMed citation" xref: Gmelin:558721 "Gmelin Registry Number" xref: NIST Chemistry WebBook:77-77-0 "CAS Registry Number" is_a: CHEBI:35850 ! sulfone relationship: has_role CHEBI:50684 ! cross-linking reagent [Term] id: CHEBI:53730 name: remazole orange-3R def: "An azo dye having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene." [] synonym: "[Na+].[Na+].CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Brilliant orange 3R" RELATED [ChemIDplus:] synonym: "C20H17N3Na2O11S3" RELATED FORMULA [ChEBI:] synonym: "disodium 6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-22+;;/fC20H17N3O11S3.2Na/h21H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHGSXPASZBLGC-GMFPMIBNDU" RELATED InChIKey [ChEBI:] xref: Beilstein:8819776 "Beilstein Registry Number" xref: ChemIDplus:20262-58-2 "CAS Registry Number" xref: CiteXplore:11696055 "PubMed citation" is_a: CHEBI:35850 ! sulfone is_a: CHEBI:37533 ! azo compound is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:53733 ! remazole orange-3R (2-) relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53731 name: remazole black-GR def: "A bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene." [] synonym: "[Na+].[Na+].[Na+].[Na+].Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H21N5Na4O19S6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;;/fC26H21N5O19S6.4Na/q-4;4m" RELATED InChI [ChEBI:] synonym: "InChIKey=HFIYIRIMGZMCPC-LHEBYEALDN" RELATED InChIKey [ChEBI:] synonym: "Reactive Black 5" RELATED [ChemIDplus:] synonym: "Remazol black B" RELATED [ChemIDplus:] synonym: "Remazol Black GF" RELATED [ChemIDplus:] synonym: "tetrasodium 4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8184406 "Beilstein Registry Number" xref: ChemIDplus:17095-24-8 "CAS Registry Number" xref: CiteXplore:11696055 "PubMed citation" xref: CiteXplore:9819302 "PubMed citation" is_a: CHEBI:35850 ! sulfone is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:48960 ! bis(azo) compound relationship: has_part CHEBI:53734 ! remazole black-GR (4-) relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53732 name: 4-tolyl isocyanate def: "A compound comprising a benzene core with isocyanato- and methyl substituents para to each other" [] synonym: "1-Isocyanato-4-methylbenzene" RELATED [ChemIDplus:] synonym: "1-isocyanato-4-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Isocyanatotoluene" RELATED [ChemIDplus:] synonym: "4-Methylphenyl isocyanate" RELATED [ChemIDplus:] synonym: "4-Tolyl isocyanate" EXACT [ChemIDplus:] synonym: "C8H7NO" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MGYGFNQQGAQEON-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "p-Isocyanatotoluene" RELATED [ChemIDplus:] synonym: "p-Methylphenyl isocyanate" RELATED [ChemIDplus:] synonym: "p-TMI" RELATED [ChEBI:] synonym: "p-Toluene isocyanate" RELATED [ChemIDplus:] synonym: "p-Tolyl isocyanate" RELATED [ChemIDplus:] synonym: "p-tolylmonoisocyanate" RELATED [ChEBI:] synonym: "para-tolyl monoisocyanate" RELATED [ChEBI:] synonym: "TMI" RELATED [ChEBI:] xref: Beilstein:471494 "Beilstein Registry Number" xref: ChemIDplus:622-58-2 "CAS Registry Number" xref: CiteXplore:211841 "PubMed citation" xref: CiteXplore:2979745 "PubMed citation" xref: CiteXplore:3810654 "PubMed citation" xref: CiteXplore:4037253 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: CiteXplore:6821040 "PubMed citation" xref: NIST Chemistry WebBook:622-58-2 "CAS Registry Number" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:53733 name: remazole orange-3R (2-) def: "The dianionic form of the azo dye remazole orange-3R." [] synonym: "6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H17N3O11S3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2/b23-22+/fC20H17N3O11S3/h21H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=INOIOAWTVPHTCJ-VUWCCETRDC" RELATED InChIKey [ChEBI:] xref: Beilstein:8812268 "Beilstein Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35850 ! sulfone is_a: CHEBI:37533 ! azo compound relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53734 name: remazole black-GR (4-) def: "The tetraanionic form of the azo dye remazole black-GR." [] synonym: "4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21N5O19S6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28+,31-29+/fC26H21N5O19S6/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OTKRGWXWWWNPKU-BVLGAXAIDP" RELATED InChIKey [ChEBI:] synonym: "Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8182595 "Beilstein Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35850 ! sulfone is_a: CHEBI:48960 ! bis(azo) compound relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:53736 name: deuterated poly(methyl methacrylate) def: "A polymer composed of repeating methyl methacrylate units in which some of the hydrogen atoms have been replaced by deuterium atoms." [] synonym: "deuterated PMMAs" RELATED [SUBMITTER:] synonym: "deuterated poly(methyl methacrylate)s" RELATED [ChEBI:] synonym: "deuterated polymethyl methacrylate" RELATED [ChEBI:] synonym: "deuterated polymethyl methacrylates" RELATED [ChEBI:] xref: Beilstein:9615009 "Beilstein Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53737 name: d8-PMMA def: "A polymer composed of repeating fully deuterated methyl methacrylate units." [] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] synonym: "perdeuterated poly(methyl methacrylate)" RELATED [ChEBI:] synonym: "poly[((2)H3)methyl 2-((2)H3)methyl((2)H2)prop-2-enoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[1-((2)H3)methyl-1-{[((2)H3)methyloxy]carbonyl}((2)H2)ethane-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8898188 "Beilstein Registry Number" xref: Beilstein:9040830 "Beilstein Registry Number" xref: Beilstein:9320952 "Beilstein Registry Number" is_a: CHEBI:53736 ! deuterated poly(methyl methacrylate) [Term] id: CHEBI:53738 name: d5-PMMA def: "A polymer composed of repeating methyl methacrylate units in which the five hydrogen atoms on the methacrylate moiety have been replaced by deuterium atoms." [] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] synonym: "poly[1-(methoxycarbonyl)-1-((2)H3)methyl((2)H2)ethane-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[methyl 2-((2)H3)methyl((2)H2)prop-2-enoate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53736 ! deuterated poly(methyl methacrylate) [Term] id: CHEBI:53739 name: d3-PMMA def: "A polymer composed of repeating methyl methacrylate units in which three of the hydrogen atoms on the methacrylate moiety have been replaced by deuterium atoms." [] synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:] synonym: "poly[1-(methoxycarbonyl)-1-((2)H3)methylethylene]" EXACT IUPAC_NAME [IUPAC:] synonym: "poly[methyl 2-((2)H3)methylacrylate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:53736 ! deuterated poly(methyl methacrylate) [Term] id: CHEBI:53741 name: N-acetyltyrosine-4-azobenzenearsonic acid def: "An L-tyrosine derivative having an Nalpha-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring." [] synonym: "ABA-L-Tyr" RELATED [ChEBI:] synonym: "ABA-L-tyrosine" RELATED [ChEBI:] synonym: "Aba-nat" RELATED [ChemIDplus:] synonym: "ABA-Tyr" RELATED [ChEBI:] synonym: "Azobenzenearsonate-N-acetyl-L-tyrosine" RELATED [ChemIDplus:] synonym: "C17H18AsN3O7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H18AsN3O7/c1-10(22)19-15(17(24)25)9-11-2-7-16(23)14(8-11)21-20-13-5-3-12(4-6-13)18(26,27)28/h2-8,15,23H,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/b21-20+/t15-/m0/s1/f/h19,24,26-27H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOEPQBSJSKBHBS-ZVELMURZDG" RELATED InChIKey [ChEBI:] synonym: "mono-azobenzenearsonate-N-acetyl-L-tyrosine" RELATED [ChEBI:] synonym: "N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyltyrosine-4-azobenzenearsonate-L-tyrosine" RELATED [ChEBI:] xref: ChemIDplus:39927-13-4 "CAS Registry Number" xref: CiteXplore:1231926 "PubMed citation" xref: CiteXplore:6448896 "PubMed citation" xref: CiteXplore:7251169 "PubMed citation" is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:48959 ! monoazo compound relationship: has_functional_parent CHEBI:17895 ! L-tyrosine relationship: has_functional_parent CHEBI:49477 ! arsanilic acid [Term] id: CHEBI:53742 name: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-2-alpha-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage." [] synonym: "(GlcNAc)2(Man)3(PP-Dol)" RELATED [KEGG GLYCAN:] synonym: "C54H94N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C59H102N2O32P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C59H102N2O32P2/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)21-22-83-94(78,79)93-95(80,81)92-56-41(61-34(8)67)46(72)52(38(26-65)87-56)89-55-40(60-33(7)66)45(71)53(37(25-64)86-55)90-59-51(77)54(91-58-50(76)48(74)43(69)36(24-63)85-58)44(70)39(88-59)27-82-57-49(75)47(73)42(68)35(23-62)84-57/h13,15,17,19,32,35-59,62-65,68-77H,9-12,14,16,18,20-27H2,1-8H3,(H,60,66)(H,61,67)(H,78,79)(H,80,81)/b29-15+,30-17+,31-19+/t32?,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59+/m1/s1/f/h60-61,78,80H" RELATED InChI [ChEBI:] synonym: "InChIKey=AGHYELQSGASRRD-RILKIPASDU" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G00005 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:53744 name: 2-(p-nitrophenyl)-4-ethoxymethyleneoxazol-5-one def: "An oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." [] synonym: "4-(ethoxymethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H10N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O5/c1-2-18-7-10-12(15)19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMARVJHNAZOGEK-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "NO2-phOx" RELATED [ChEBI:] xref: CiteXplore:90089 "PubMed citation" is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:46812 ! 1,3-oxazoles [Term] id: CHEBI:53745 name: 6-azauracil def: "A 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions." [] synonym: "1,2,4-Triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "1,2,4-triazine-3,5(2H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-Triazine-3,5-diol" RELATED [ChemIDplus:] synonym: "4(6)-Azauracil" RELATED [ChemIDplus:] synonym: "as-Triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "as-Triazine-3,5-diol" RELATED [ChemIDplus:] synonym: "Azauracil" RELATED [ChemIDplus:] synonym: "C3H3N3O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSPYSWLZOPCOLO-JYEHRPOACQ" RELATED InChIKey [ChEBI:] synonym: "O=c1cn[nH]c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "s-Triazine-3,5(2H,4H)-dione" RELATED [NIST Chemistry WebBook:] xref: Beilstein:116472 "Beilstein Registry Number" xref: ChemIDplus:461-89-2 "CAS Registry Number" xref: Gmelin:464327 "Gmelin Registry Number" xref: NIST Chemistry WebBook:461-89-2 "CAS Registry Number" is_a: CHEBI:39410 ! 1,2,4-triazines relationship: has_role CHEBI:35221 ! antimetabolite [Term] id: CHEBI:53746 name: inosine monophosphate dehydrogenase inhibitor def: "An entity that blocks de novo biosynthesis of purine nucleotides by inhibition of the enzyme inosine monophosphate dehydrogenase." [] synonym: "inosine monophosphate dehydrogenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:53747 name: 3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGly def: "A tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." [] synonym: "3-(p-arsonophenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "3-(p-azobenzenearsonate)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "C21H24AsN5O9" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24AsN5O9/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34,35)36/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H2,34,35,36)/b27-26+/t17-/m0/s1/f/h23-25,31,34-35H" RELATED InChI [ChEBI:] synonym: "InChIKey=CSIIZWITWCZNPT-KCBNBUTEDE" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:6161882 "PubMed citation" xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:48959 ! monoazo compound [Term] id: CHEBI:53748 name: 3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGlyNHNHBoc def: "A tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." [] synonym: "C26H34AsN7O10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H34AsN7O10/c1-15(35)30-20(24(39)29-13-22(37)28-14-23(38)33-34-25(40)44-26(2,3)4)12-16-5-10-21(36)19(11-16)32-31-18-8-6-17(7-9-18)27(41,42)43/h5-11,20,36H,12-14H2,1-4H3,(H,28,37)(H,29,39)(H,30,35)(H,33,38)(H,34,40)(H2,41,42,43)/b32-31+/t20-/m0/s1/f/h28-30,33-34,41-42H" RELATED InChI [ChEBI:] synonym: "InChIKey=WMTYLWSALBSUDE-JMBGQZFODZ" RELATED InChIKey [ChEBI:] synonym: "tertiary butyloxycarbonyl hydrazide of 3-(p-azobenzenearsonate)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "{4-[{5-[(14S)-14-acetamido-2,2-dimethyl-4,7,10,13-tetraoxo-3-oxa-5,6,9,12-tetraazapentadecan-15-yl]-2-hydroxyphenyl}diazenyl]phenyl}arsonic acid" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:6161882 "PubMed citation" is_a: CHEBI:35363 ! carbohydrazide is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:48959 ! monoazo compound [Term] id: CHEBI:53749 name: gemifloxacin mesylate def: "The mesylate salt of gemifloxacin." [] synonym: "7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24FN5O7S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;/f/h26H;2H" RELATED InChI [ChEBI:] synonym: "InChIKey=JIYMVSQRGZEYAX-VEYXVOREDL" RELATED InChIKey [ChEBI:] xref: Beilstein:9176911 "Beilstein Registry Number" xref: ChemIDplus:210353-53-0 "CAS Registry Number" xref: DrugBank:DB01155 "DrugBank" xref: KEGG DRUG:210353-53-0 "CAS Registry Number" xref: KEGG DRUG:D02471 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:101853 ! gemifloxacin relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:53559 ! topoisomerase IV inhibitor [Term] id: CHEBI:53750 name: vinorelbine D-tartrate def: "The D-(-)-tartrate salt of vinorelbine." [] synonym: "C53H66N4O20" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m000/s1/f/h;2*7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CILBMBUYJCWATM-VNLZGACUDD" RELATED InChIKey [ChEBI:] synonym: "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate (2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "Vinorelbine Bitartrate" RELATED [DrugBank:] synonym: "Vinorelbine Ditartarate" RELATED [DrugBank:] synonym: "Vinorelbine Ditartrate" RELATED [DrugBank:] synonym: "Vinorelbine Tartrate" RELATED [DrugBank:] xref: Beilstein:9183997 "Beilstein Registry Number" xref: DrugBank:DB00361 "DrugBank" is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:480999 ! vinorelbine relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:53751 name: linolenic acid anilide def: "An amide conjugate of linolenic acid and aniline." [] synonym: "(9Z,12Z,15Z)-N-cyclohexyloctadeca-9,12,15-trienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "all-cis-9,12,15-N-cyclohexyloctadecatrieneamide" RELATED [ChEBI:] synonym: "alpha-linolenic acid anilide" RELATED [ChEBI:] synonym: "alpha-linolenic anilide" RELATED [ChEBI:] synonym: "aniline linolenate" RELATED [ChEBI:] synonym: "C24H41NO" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h3-4,6-7,9-10,23H,2,5,8,11-22H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYOLUSDJTGIZPG-VMPYFBSVDD" RELATED InChIKey [ChEBI:] synonym: "linolenic anilide" RELATED [ChEBI:] xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:13248 ! anilide relationship: has_functional_parent CHEBI:27432 ! alpha-linolenic acid [Term] id: CHEBI:53752 name: 1-oleyl-2-linoleyl-PAP def: "A modified acyl glycerol with oleyl and linoleyl entities at C-1 and C-2, respectively; and an aniline moiety at C-3." [] synonym: "1-anilino-2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H73NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(Nc1ccccc1)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(46)48-40-42(45-41-36-32-31-33-37-41)49-44(47)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,31-33,36-37,42,45H,3-11,13,15-16,21-30,34-35,38-40H2,1-2H3/b14-12-,19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=XUXGUZSWIDJNES-RQOIEFAZBL" RELATED InChIKey [ChEBI:] xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:16196 ! oleic acid relationship: has_functional_parent CHEBI:17351 ! linoleic acid relationship: has_functional_parent CHEBI:53758 ! PAP [Term] id: CHEBI:53753 name: triolein def: "A triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid." [] synonym: "(Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-tri-(9Z-octadecenoyl)-glycerol" RELATED [LIPID MAPS:] synonym: "C57H104O6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "Glycerin trioleate" RELATED [ChemIDplus:] synonym: "Glycerol trioleate" RELATED [ChemIDplus:] synonym: "Glycerol triolein" RELATED [ChemIDplus:] synonym: "Glycerol, tri(cis-9-octadecenoate)" RELATED [ChemIDplus:] synonym: "Glyceryl trioleate" RELATED [ChemIDplus:] synonym: "Glyceryl-1,2,3-trioleate" RELATED [ChemIDplus:] synonym: "InChI=1/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-" RELATED InChI [ChEBI:] synonym: "InChIKey=PHYFQTYBJUILEZ-IUPFWZBJBN" RELATED InChIKey [ChEBI:] synonym: "Oleic acid triglyceride" RELATED [ChemIDplus:] synonym: "Oleic triglyceride" RELATED [ChemIDplus:] synonym: "Olein" RELATED [ChemIDplus:] synonym: "Oleyl triglyceride" RELATED [ChemIDplus:] synonym: "propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate" RELATED [IUPAC:] synonym: "propane-1,2,3-triyl tris[(9Z)-octadec-9-enoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Trioleoylglyceride" RELATED [ChemIDplus:] synonym: "Trioleoylglycerol" RELATED [ChemIDplus:] xref: Beilstein:1718692 "Beilstein Registry Number" xref: ChemIDplus:122-32-7 "CAS Registry Number" xref: CiteXplore:11304127 "PubMed citation" xref: LIPID MAPS:LMGL03010250 "LIPID MAPS instance" xref: NIST Chemistry WebBook:122-32-7 "CAS Registry Number" is_a: CHEBI:17855 ! triglyceride relationship: has_functional_parent CHEBI:16196 ! oleic acid [Term] id: CHEBI:53754 name: 1-oleyl-2-linolenyl-PAP def: "A modified acyl glycerol with oleyl and linolenyl entities at C-1 and C-2, respectively; and an aniline moiety at C-3." [] synonym: "C45H73NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,31-33,36-37,43,46H,3-5,7,9-11,13,15-16,21-30,34-35,38-41H2,1-2H3/b8-6-,14-12-,19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=CPKBKILETSRLMG-XEKZTXPJBE" RELATED InChIKey [ChEBI:] synonym: "N-{2-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl}aniline" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:16196 ! oleic acid relationship: has_functional_parent CHEBI:27432 ! alpha-linolenic acid relationship: has_functional_parent CHEBI:53758 ! PAP [Term] id: CHEBI:53755 name: 1-linolenyl-2-linoleyl-PAP def: "A modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3." [] synonym: "C45H71NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,31-33,36-37,43,46H,3-4,6,8-10,15-16,21-30,34-35,38-41H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-" RELATED InChI [ChEBI:] synonym: "InChIKey=HXBZLJYQLHNONL-LOYOHVQTBN" RELATED InChIKey [ChEBI:] synonym: "N-{2-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]propyl}aniline" RELATED [ChEBI:] xref: CiteXplore:11304127 "PubMed citation" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17351 ! linoleic acid relationship: has_functional_parent CHEBI:27432 ! alpha-linolenic acid relationship: has_functional_parent CHEBI:53758 ! PAP [Term] id: CHEBI:53756 name: HIV-1 reverse transcriptase inhibitor def: "An entity which inhibits activity of HIV-1 reverse transcriptase, a viral DNA polymerase enzyme that retroviruses need to reproduce." [] synonym: "HIV-1 reverse transcriptase inhibitors" RELATED [ChEBI:] synonym: "reverse transcriptase inhibitor" RELATED [ChEBI:] synonym: "reverse transcriptase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:53757 name: ziprasidone mesylate trihydrate def: "The methanesulfonate trihydrate salt of ziprasidone." [] synonym: "C22H31ClN4O7S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2/f/h23H;2H;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=WLQZEFFFIUHSJB-FRHFFGGMCU" RELATED InChIKey [ChEBI:] synonym: "O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" RELATED SMILES [ChEBI:] synonym: "Ziprasidone mesylate" RELATED [KEGG DRUG:] synonym: "Ziprasidone mesylate hydrate" RELATED [KEGG DRUG:] xref: ChemIDplus:199191-69-0 "CAS Registry Number" xref: DrugBank:DB00246 "DrugBank" xref: KEGG DRUG:199191-69-0 "CAS Registry Number" xref: KEGG DRUG:D02100 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:10119 ! ziprasidone [Term] id: CHEBI:53758 name: PAP def: "A derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group." [] synonym: "3-(phenylamino)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-anilinopropylene glycol" RELATED [ChEBI:] synonym: "3-Phenylamino-1,2-propanediol" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=INHHFZUVCCBNTO-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "OCC(O)CNc1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:1103035 "Beilstein Registry Number" xref: ChemIDplus:5840-15-3 "CAS Registry Number" is_a: CHEBI:13643 ! glycol is_a: CHEBI:32863 ! secondary amine relationship: has_functional_parent CHEBI:17296 ! aniline relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:53759 name: trielaidin def: "A triglyceride formed by esterification of the three hydroxy groups of glycerol with elaidic acid." [] synonym: "(9E,9'E,9''E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [ChemIDplus:] synonym: "(E,E,E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C57H104O6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C\\CCCCCCCC)OC(=O)CCCCCCC\\C=C\\CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "Glycerol trielaidate" RELATED [ChemIDplus:] synonym: "InChI=1/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+" RELATED InChI [ChEBI:] synonym: "InChIKey=PHYFQTYBJUILEZ-WUOFIQDXBR" RELATED InChIKey [ChEBI:] synonym: "propane-1,2,3-triyl (9E,9'E,9''E)tris-octadec-9-enoate" RELATED [IUPAC:] synonym: "propane-1,2,3-triyl tris[(9E)-octadec-9-enoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Trielaidoylglycerol" RELATED [ChemIDplus:] xref: Beilstein:1718693 "Beilstein Registry Number" xref: ChemIDplus:537-39-3 "CAS Registry Number" xref: NIST Chemistry WebBook:537-39-3 "CAS Registry Number" is_a: CHEBI:17855 ! triglyceride relationship: has_functional_parent CHEBI:27997 ! elaidic acid [Term] id: CHEBI:53760 name: eszopiclone def: "The (5S)-enantiomer of zopiclone." [] synonym: "(+)-(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo(3,4-b)pyrazin-5-yl 4-methylpiperazine-1-carboxylate" RELATED [ChemIDplus:] synonym: "(+)-Zopiclone" RELATED [ChemIDplus:] synonym: "(5S)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Zopiclone" RELATED [ChemIDplus:] synonym: "C17H17ClN6O3" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:] synonym: "Esopiclone" RELATED [DrugBank:] synonym: "eszopiclone" RELATED INN [KEGG DRUG:] synonym: "InChI=1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBBSUAFBMRNDJC-INIZCTEOBX" RELATED InChIKey [ChEBI:] xref: Beilstein:8794636 "Beilstein Registry Number" xref: ChemIDplus:138729-47-2 "CAS Registry Number" xref: DrugBank:DB00402 "DrugBank" xref: KEGG DRUG:138729-47-2 "CAS Registry Number" xref: KEGG DRUG:D02624 "KEGG DRUG" is_a: CHEBI:32315 ! zopiclone relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:35717 ! sedative drug relationship: is_enantiomer_of CHEBI:53762 ! (5R)-zopiclone [Term] id: CHEBI:53761 name: methoxypoly(ethylene glycol)-block-poly(glycerol 1-O-monomethacrylate) def: "A diblock copolymer composed of adjacent blocks of poly(ethylene glycol) and poly(glycerol 1-O-monomethacrylate)." [] synonym: "methoxypoly(ethylene glycol)--block-poly(glycerol monomethacrylate)" RELATED [SUBMITTER:] synonym: "MPEG-b-PGMA" RELATED [SUBMITTER:] synonym: "MPEG-block-PGMA" RELATED [SUBMITTER:] synonym: "PGMA-b-MPEG" RELATED [SUBMITTER:] synonym: "PGMA-block-MPEG" RELATED [SUBMITTER:] is_a: CHEBI:53512 ! diblock copolymer [Term] id: CHEBI:53762 name: (5R)-zopiclone def: "The (5R)-enantiomer of zopiclone." [] synonym: "(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17ClN6O3" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GBBSUAFBMRNDJC-MRXNPFEDBI" RELATED InChIKey [ChEBI:] synonym: "zopiclone" RELATED INN [DrugBank:] xref: Beilstein:10709343 "Beilstein Registry Number" xref: DrugBank:DB01198 "DrugBank" is_a: CHEBI:32315 ! zopiclone relationship: is_enantiomer_of CHEBI:53760 ! eszopiclone [Term] id: CHEBI:537625 name: 2-\{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate alt_id: CHEBI:46212 is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:53763 name: 3-methylthiofentanyl def: "A piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 4-position and an N-phenylpropanamido group at the 4-position." [] synonym: "3-Methyl-thiofentanyl" RELATED [DrugBank:] synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SRARDYUHGVMEQI-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "N-(3-Methyl-1-(2-thienyl)ethyl-4-piperidinyl)-N-phenylpropanamide" RELATED [ChemIDplus:] synonym: "N-{3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:86052-04-2 "CAS Registry Number" xref: DrugBank:86052-04-2 "CAS Registry Number" xref: DrugBank:DB01439 "DrugBank" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:35482 ! opioid analgesic [Term] id: CHEBI:53764 name: (3R)-methylthiofentanyl def: "The (R)-enantiomer of 3-methylthiofentanyl." [] synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CCc2cccs2)C[C@H]1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRARDYUHGVMEQI-DIAVIDTQBH" RELATED InChIKey [ChEBI:] synonym: "N-{(3R)-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] xref: DrugBank:DB01439 "DrugBank" is_a: CHEBI:53763 ! 3-methylthiofentanyl relationship: is_enantiomer_of CHEBI:53765 ! (3S)-methylthiofentanyl [Term] id: CHEBI:53765 name: (3S)-methylthiofentanyl def: "The (S)-enantiomer of 3-methylthiofentanyl." [] synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)N(C1CCN(CCc2cccs2)C[C@@H]1C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRARDYUHGVMEQI-DIMJTDRSBW" RELATED InChIKey [ChEBI:] synonym: "N-{(3S)-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide" EXACT IUPAC_NAME [IUPAC:] xref: DrugBank:DB01439 "DrugBank" is_a: CHEBI:53763 ! 3-methylthiofentanyl relationship: is_enantiomer_of CHEBI:53764 ! (3R)-methylthiofentanyl [Term] id: CHEBI:53766 name: acenocoumarol alt_id: CHEBI:494206 def: "A 4-hydroxycoumarin compound having a 1-(4-nitrophenyl)-3-oxo-1-butyl group at the 3-position." [] synonym: "3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin" RELATED [NIST Chemistry WebBook:] synonym: "3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus:] synonym: "4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" RELATED [NIST Chemistry WebBook:] synonym: "Acenocoumarin" RELATED [KEGG DRUG:] synonym: "acenocoumarol" RELATED INN [KEGG DRUG:] synonym: "acenocoumarolum" RELATED INN [DrugBank:] synonym: "Acenocumarolo" RELATED [ChemIDplus:] synonym: "Acenokumarin" RELATED [ChemIDplus:] synonym: "C19H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VABCILAOYCMVPS-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Nicoumalone" RELATED [DrugBank:] synonym: "Nicumalon" RELATED [DrugBank:] synonym: "Nitrophenylacetylethyl-4-hydroxycoumarine" RELATED [DrugBank:] synonym: "Nitrovarfarian" RELATED [DrugBank:] synonym: "Nitrowarfarin" RELATED [DrugBank:] xref: Beilstein:1269370 "Beilstein Registry Number" xref: ChEMBL:17275317 "PubMed citation" xref: ChemIDplus:152-72-7 "CAS Registry Number" xref: DrugBank:152-72-7 "CAS Registry Number" xref: DrugBank:DB01418 "DrugBank" xref: KEGG DRUG:152-72-7 "CAS Registry Number" xref: KEGG DRUG:D07064 "KEGG DRUG" xref: NIST Chemistry WebBook:152-72-7 "CAS Registry Number" xref: Patent:US2648682 "Patent" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37912 ! hydroxycoumarin relationship: has_role CHEBI:50249 ! anticoagulant [Term] id: CHEBI:53767 name: chloramine T def: "Sodium salt derivative of toluene-4-sulfonamide with a chloro- substituent in place of an amino hydrogen." [] synonym: "(N-Chloro-p-toluenesulfonamido)sodium" RELATED [ChemIDplus:] synonym: "[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl" RELATED SMILES [ChEBI:] synonym: "Acti-chlore" RELATED [ChemIDplus:] synonym: "C7H7ClNNaO2S" RELATED FORMULA [ChEBI:] synonym: "Chloralone" RELATED [ChemIDplus:] synonym: "Chloramine-t" RELATED [NIST Chemistry WebBook:] synonym: "Chloramine-T" RELATED [ChemIDplus:] synonym: "Chlorasan" RELATED [ChemIDplus:] synonym: "Chloraseptine" RELATED [ChemIDplus:] synonym: "Chlorazan" RELATED [ChemIDplus:] synonym: "Chlorazene" RELATED [ChemIDplus:] synonym: "Chlorazone" RELATED [ChemIDplus:] synonym: "Chlorina Aktivin" RELATED [ChemIDplus:] synonym: "Chlorosol" RELATED [ChemIDplus:] synonym: "Chlorozone" RELATED [ChemIDplus:] synonym: "Chlorseptol" RELATED [ChemIDplus:] synonym: "Heliogen" RELATED [ChemIDplus:] synonym: "InChI=1/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDQQXEISLMTGAB-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Mannolite" RELATED [ChemIDplus:] synonym: "Monochloramine T" RELATED [ChemIDplus:] synonym: "Multichlor" RELATED [ChemIDplus:] synonym: "N-Chloro-p-toluenesulfonamide sodium" RELATED [ChemIDplus:] synonym: "Sodium chloramine T" RELATED [ChemIDplus:] synonym: "sodium chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium N-chloro-p-toluenesulfonamide" RELATED [ChemIDplus:] synonym: "Sodium p-toluenesulfonchloramide" RELATED [ChemIDplus:] synonym: "Sodium p-toluenesulfonylchloramide" RELATED [ChemIDplus:] synonym: "Sodium tosylchloramide" RELATED [ChemIDplus:] synonym: "Tampules" RELATED [ChemIDplus:] synonym: "Tochlorine" RELATED [ChemIDplus:] synonym: "Tolamine" RELATED [ChemIDplus:] synonym: "Tosilcloramida sodica" RELATED [ChemIDplus:] synonym: "Tosylchloramide sodique" RELATED [ChemIDplus:] synonym: "Tosylchloramidum natricum" RELATED [ChemIDplus:] xref: Beilstein:3599375 "Beilstein Registry Number" xref: ChemIDplus:127-65-1 "CAS Registry Number" xref: CiteXplore:2758361 "PubMed citation" xref: NIST Chemistry WebBook:127-65-1 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:53787 ! chloro(p-tolylsulfonyl)azanide relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:51076 ! antifouling biocide [Term] id: CHEBI:53768 name: (R)-acenocoumarol def: "The (R)-enantiomer of acenocoumarol." [] synonym: "4-hydroxy-3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "acenocoumarol" RELATED INN [ChEBI:] synonym: "acenocoumarolum" RELATED INN [DrugBank:] synonym: "C19H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C[C@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VABCILAOYCMVPS-OAHLLOKOBA" RELATED InChIKey [ChEBI:] xref: Beilstein:4300221 "Beilstein Registry Number" xref: ChemIDplus:66556-77-2 "CAS Registry Number" xref: DrugBank:DB01418 "DrugBank" is_a: CHEBI:53766 ! acenocoumarol relationship: is_enantiomer_of CHEBI:53769 ! (S)-acenocoumarol [Term] id: CHEBI:53769 name: (S)-acenocoumarol def: "The (R)-enantiomer of acenocoumarol." [] synonym: "(-)-Acenocoumarin" RELATED [ChemIDplus:] synonym: "acenocoumarol" RELATED INN [ChEBI:] synonym: "acenocoumarolum" RELATED INN [DrugBank:] synonym: "C19H15NO6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C[C@@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VABCILAOYCMVPS-HNNXBMFYBR" RELATED InChIKey [ChEBI:] xref: Beilstein:4300222 "Beilstein Registry Number" xref: ChemIDplus:66556-78-3 "CAS Registry Number" is_a: CHEBI:53766 ! acenocoumarol relationship: is_enantiomer_of CHEBI:53768 ! (R)-acenocoumarol [Term] id: CHEBI:53770 name: aceprometazine def: "A phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position." [] synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone" RELATED [ChEBI:] synonym: "aceprometazina" RELATED INN [DrugBank:] synonym: "aceprometazine" RELATED INN [DrugBank:] synonym: "aceprometazinum" RELATED INN [DrugBank:] synonym: "Acepromethazine" RELATED [ChemIDplus:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "CC(CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOQNFNTQIRSOX-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:38528 "Beilstein Registry Number" xref: ChemIDplus:13461-01-3 "CAS Registry Number" xref: DrugBank:13461-01-3 "CAS Registry Number" xref: DrugBank:DB01615 "DrugBank" xref: NIST Chemistry WebBook:13461-01-3 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:37956 ! histamine antagonist [Term] id: CHEBI:53771 name: (R)-aceprometazine def: "The (R)-enantiomer of aceprometazine." [] synonym: "1-{10-[(2R)-2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "aceprometazina" RELATED INN [DrugBank:] synonym: "aceprometazine" RELATED INN [DrugBank:] synonym: "aceprometazinum" RELATED INN [DrugBank:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOQNFNTQIRSOX-CYBMUJFWBX" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01615 "DrugBank" is_a: CHEBI:53770 ! aceprometazine relationship: is_enantiomer_of CHEBI:53772 ! (S)-aceprometazine [Term] id: CHEBI:53772 name: (S)-aceprometazine def: "The (S)-enantiomer of aceprometazine." [] synonym: "1-{10-[(2S)-2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "aceprometazina" RELATED INN [DrugBank:] synonym: "aceprometazine" RELATED INN [DrugBank:] synonym: "aceprometazinum" RELATED INN [DrugBank:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOQNFNTQIRSOX-ZDUSSCGKBC" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01615 "DrugBank" is_a: CHEBI:53770 ! aceprometazine relationship: is_enantiomer_of CHEBI:53771 ! (R)-aceprometazine [Term] id: CHEBI:53773 name: 3'''-O-acetyldigitoxin def: "A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end." [] synonym: "3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" RELATED SMILES [ChEBI:] synonym: "acetildigitoxina" RELATED INN [ChemIDplus:] synonym: "Acetyl-digitoxin-alpha" RELATED [ChemIDplus:] synonym: "Acetyldiginatin" RELATED [KEGG GLYCAN:] synonym: "acetyldigitoxin" RELATED INN [KEGG DRUG:] synonym: "acetyldigitoxinum" RELATED INN [ChemIDplus:] synonym: "Acetylgitaloxin" RELATED [KEGG GLYCAN:] synonym: "Acetylgitoxin" RELATED [KEGG GLYCAN:] synonym: "alpha-Acetyldigitoxin" RELATED [ChemIDplus:] synonym: "alpha-Monoacetyldigitoxin" RELATED [ChemIDplus:] synonym: "C43H66O14" RELATED FORMULA [ChEBI:] synonym: "Desglucolanatoside A" RELATED [ChemIDplus:] synonym: "Digitoxin 3'''-acetate" RELATED [ChemIDplus:] synonym: "InChI=1/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMZBILYSWLILX-UMDUKNJSBP" RELATED InChIKey [ChEBI:] xref: Beilstein:77291 "Beilstein Registry Number" xref: ChemIDplus:1111-39-3 "CAS Registry Number" xref: DrugBank:DB00511 "DrugBank" xref: KEGG DRUG:1111-39-3 "CAS Registry Number" xref: KEGG DRUG:D06881 "KEGG DRUG" xref: KEGG GLYCAN:G02557 "KEGG GLYCAN" xref: Patent:US2776963 "Patent" is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_functional_parent CHEBI:28544 ! digitoxin relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:38147 ! cardiotonic drug [Term] id: CHEBI:53774 name: tergitol def: "A polymer consisting of nonylbenzene with a poly(ethylene glycol) moiety attached at position 4." [] synonym: "alpha-(4-nonylphenyl)-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUXGUCNZFCVULO-UHFFFAOYAB" RELATED InChIKey [ChEBI:] is_a: CHEBI:46793 ! poly(ethylene glycol) relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:53775 name: tergitol NP-9 def: "A tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4." [] synonym: "26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol" RELATED [ChemIDplus:] synonym: "C15H24O(C2H4O)9" RELATED FORMULA [ChEBI:] synonym: "C33H60O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FBWNMEQMRUMQSO-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Nonaethylene glycol mono(nonylphenyl) ether" RELATED [ChemIDplus:] synonym: "Nonaethylene glycol nonylphenyl ether" RELATED [ChemIDplus:] synonym: "Nonoxynol 9" RELATED [KEGG DRUG:] synonym: "Nonylphenol octa(oxyethylene) ethanol" RELATED [ChemIDplus:] synonym: "p-Nonylphenyl polyethylene glycol ether" RELATED [KEGG DRUG:] synonym: "PEG-9 Nonyl phenyl ether" RELATED [ChemIDplus:] synonym: "Polyoxyethylene (9) nonyl phenyl ether" RELATED [ChemIDplus:] synonym: "Tergitol NP9" RELATED [SUBMITTER:] xref: Beilstein:2031786 "Beilstein Registry Number" xref: KEGG DRUG:D06490 "KEGG DRUG" is_a: CHEBI:53774 ! tergitol relationship: has_role CHEBI:38828 ! nonionic surfactant relationship: has_role CHEBI:49323 ! contraceptive drug [Term] id: CHEBI:53776 name: alclometasone def: "A prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position." [] synonym: "(7alpha,11beta,16alpha)-7-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-Chloro-16alpha-methylprednisolone" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "Aclometasone" RELATED [ChemIDplus:] synonym: "alclometasone" RELATED INN [KEGG DRUG:] synonym: "C22H29ClO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJXOGVLKCZQRDN-PHCHRAKRBS" RELATED InChIKey [ChEBI:] xref: Beilstein:6439798 "Beilstein Registry Number" xref: ChemIDplus:67452-97-5 "CAS Registry Number" xref: DrugBank:DB00240 "DrugBank" xref: KEGG DRUG:67452-97-5 "CAS Registry Number" xref: KEGG DRUG:D07116 "KEGG DRUG" xref: Patent:US4076708 "Patent" xref: Patent:US4124707 "Patent" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:8378 ! prednisolone relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:53777 name: aliskiren fumarate def: "The hemifumarate salt of aliskiren." [] synonym: "Aliskiren hemifumarate" RELATED [ChemIDplus:] synonym: "bis{(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide} (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H110N6O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1/f/h2*33H,32H2;5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=KLRSDBSKUSSCGU-KXYXHHLMDJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C\\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC" RELATED SMILES [ChEBI:] xref: Beilstein:8750478 "Beilstein Registry Number" xref: ChemIDplus:173334-58-2 "CAS Registry Number" xref: DrugBank:DB01258 "DrugBank" xref: KEGG DRUG:173334-58-2 "CAS Registry Number" xref: KEGG DRUG:D06412 "KEGG DRUG" is_a: CHEBI:50921 ! fumarate salt relationship: has_part CHEBI:601027 ! aliskiren relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:53778 name: almitrine def: "A triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position." [] synonym: "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine" RELATED [ChEBI:] synonym: "almitrina" RELATED INN [ChemIDplus:] synonym: "almitrine" RELATED INN [KEGG DRUG:] synonym: "almitrinum" RELATED INN [ChemIDplus:] synonym: "C26H29F2N7" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=OBDOVFRMEYHSQB-CYSPOYASCP" RELATED InChIKey [ChEBI:] synonym: "N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:595996 "Beilstein Registry Number" xref: ChemIDplus:27469-53-0 "CAS Registry Number" xref: DrugBank:27469-53-0 "CAS Registry Number" xref: DrugBank:DB01430 "DrugBank" xref: KEGG DRUG:27469-53-0 "CAS Registry Number" xref: KEGG DRUG:D07126 "KEGG DRUG" xref: Patent:DE1947332 "Patent" xref: Patent:US3647794 "Patent" is_a: CHEBI:26144 ! piperazines is_a: CHEBI:38175 ! triamino-1,3,5-triazine relationship: has_role CHEBI:35337 ! central nervous system stimulant [Term] id: CHEBI:53779 name: almitrine dimesylate alt_id: CHEBI:233800 def: "The dimethanesulfonate salt of almitrine." [] synonym: "(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonate" RELATED [ChemIDplus:] synonym: "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine dimethanesulfonate" RELATED [ChemIDplus:] synonym: "6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonate" RELATED [ChemIDplus:] synonym: "Almitrine bismesylate" RELATED [DrugBank:] synonym: "Almitrine dimethanesulfonate" RELATED [ChemIDplus:] synonym: "Almitrine mesylate" RELATED [KEGG DRUG:] synonym: "C26H29F2N7.(CH4SO3)2" RELATED FORMULA [KEGG DRUG:] synonym: "C28H37F2N7O6S2" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)/f/h29-30H;2*2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRDBGMJEPGXQHJ-SZORLQBACD" RELATED InChIKey [ChEBI:] synonym: "N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5473183 "Beilstein Registry Number" xref: ChEMBL:1352353 "PubMed citation" xref: ChemIDplus:29608-49-9 "CAS Registry Number" xref: DrugBank:DB01430 "DrugBank" xref: KEGG DRUG:29608-49-9 "CAS Registry Number" xref: KEGG DRUG:D02822 "KEGG DRUG" is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:53778 ! almitrine relationship: has_role CHEBI:35337 ! central nervous system stimulant [Term] id: CHEBI:53780 name: poly(methyl acrylate) def: "A polymer composed of repeating methoxycarbonylethylene units." [] synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:] synonym: "Methyl 2-propenoate homopolymer" RELATED [ChemIDplus:] synonym: "Methyl acrylate homopolymer" RELATED [ChemIDplus:] synonym: "PMA" RELATED [SUBMITTER:] synonym: "Polymethyl acrylate" RELATED [ChemIDplus:] xref: Beilstein:10521421 "Beilstein Registry Number" xref: Beilstein:10654048 "Beilstein Registry Number" xref: Beilstein:8538134 "Beilstein Registry Number" xref: ChemIDplus:9003-21-8 "CAS Registry Number" xref: NIST Chemistry WebBook:9003-21-8 "CAS Registry Number" is_a: CHEBI:51134 ! acrylic polymer [Term] id: CHEBI:53781 name: almotriptan malate def: "The malate salt of almotriptan." [] synonym: "1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine hydroxybutanedioate" RELATED [ChemIDplus:] synonym: "1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate" RELATED [ChemIDplus:] synonym: "C17H25N3O2S.C4H6O5" RELATED FORMULA [KEGG DRUG:] synonym: "C21H31N3O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/f/h;6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=QHATUKWEVNMHRY-TWDYWPJRCM" RELATED InChIKey [ChEBI:] synonym: "OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12" RELATED SMILES [ChEBI:] xref: Beilstein:11352387 "Beilstein Registry Number" xref: ChemIDplus:181183-52-8 "CAS Registry Number" xref: DrugBank:181183-52-8 "CAS Registry Number" xref: DrugBank:DB00918 "DrugBank" xref: KEGG DRUG:181183-52-8 "CAS Registry Number" xref: KEGG DRUG:D02825 "KEGG DRUG" is_a: CHEBI:50220 ! malate salt relationship: has_part CHEBI:520985 ! almotriptan relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35941 ! serotonergic agonist relationship: has_role CHEBI:50514 ! vasoconstrictor agent [Term] id: CHEBI:53782 name: N-chlorotoluene-p-sulfonamide def: "Toluene-p-sulfonamide chlorinated at nitrogen." [] synonym: "C7H8ClNO2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)NCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NXTVQNIVUKXOIL-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "N-chloro-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-chloro-p-toluenesulfonamide" RELATED [ChemIDplus:] xref: Beilstein:1955353 "Beilstein Registry Number" xref: ChemIDplus:144-86-5 "CAS Registry Number" is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:34435 ! toluene-4-sulfonamide relationship: is_conjugate_acid_of CHEBI:53787 ! chloro(p-tolylsulfonyl)azanide [Term] id: CHEBI:53783 name: alosetron hydrochloride def: "The hydrochloride salt of alosetron." [] synonym: "2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride" RELATED [ChemIDplus:] synonym: "5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" RELATED SMILES [ChEBI:] synonym: "alosetron" RELATED INN [ChEBI:] synonym: "Alosetron HCl" RELATED [DrugBank:] synonym: "C17H18N4O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H19ClN4O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H/fC17H18N4O.Cl.H/h18H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNYQZOVOVDSGJH-TVKSXAHICP" RELATED InChIKey [ChEBI:] xref: Beilstein:8455746 "Beilstein Registry Number" xref: ChemIDplus:122852-69-1 "CAS Registry Number" xref: DrugBank:DB00969 "DrugBank" xref: KEGG DRUG:122852-69-1 "CAS Registry Number" xref: KEGG DRUG:D02829 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:253342 ! alosetron relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:53784 name: antispasmodic drug def: "A drug that suppresses spasms. These are usually caused by smooth muscle contraction, especially in tubular organs. The effect is to prevent spasms of the stomach, intestine or urinary bladder." [] synonym: "antispasmodics" RELATED [ChEBI:] is_a: CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:53785 name: alverine citrate synonym: "InChI=1/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h;7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYHCACJBKCOBTJ-BGDPYBRRCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:46850 ! organoammonium salt is_a: CHEBI:50744 ! citrate salt relationship: has_part CHEBI:518413 ! alverine relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:53784 ! antispasmodic drug [Term] id: CHEBI:53786 name: alverine hydrochloride def: "The hydrochloride salt of alverine." [] synonym: "[H+].[Cl-].CCN(CCCc1ccccc1)CCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "alverina" RELATED INN [DrugBank:] synonym: "alverine" RELATED INN [ChEBI:] synonym: "alverinum" RELATED INN [DrugBank:] synonym: "C20H27N.HCl" RELATED FORMULA [ChEBI:] synonym: "C20H28ClN" RELATED FORMULA [ChEBI:] synonym: "Ethylbis(3-phenylpropyl)ammonium chloride" RELATED [ChEBI:] synonym: "InChI=1/C20H27N.ClH/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;/h3-8,11-14H,2,9-10,15-18H2,1H3;1H/fC20H27N.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKRKHXXSBDSIKQ-DCBXZTCECH" RELATED InChIKey [ChEBI:] synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:5982-87-6 "CAS Registry Number" xref: DrugBank:5982-87-6 "CAS Registry Number" xref: DrugBank:DB01616 "DrugBank" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:518413 ! alverine relationship: has_role CHEBI:53784 ! antispasmodic drug [Term] id: CHEBI:53787 name: chloro(p-tolylsulfonyl)azanide def: "An organic nitrogen anion that has formula C7H7ClNO2S." [] synonym: "C7H7ClNO2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)[N-]Cl" RELATED SMILES [ChEBI:] synonym: "chloramine T anion" RELATED [ChEBI:] synonym: "chloramine-T anion" RELATED [ChEBI:] synonym: "chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H7ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVUJJZCNKLABMP-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3591308 "Beilstein Registry Number" is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:53782 ! N-chlorotoluene-p-sulfonamide [Term] id: CHEBI:53788 name: (R)-aminoglutethimide def: "The (3R)-enantiomer of aminoglutethimide." [] synonym: "(+)-3-(4-Aminophenyl)-3-ethyl-2,6-piperidinedione" RELATED [ChemIDplus:] synonym: "(3R)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@]1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBVIMPUHSLWNV-XGNRSVHBDC" RELATED InChIKey [ChEBI:] xref: Beilstein:481673 "Beilstein Registry Number" xref: ChemIDplus:55511-44-9 "CAS Registry Number" xref: DrugBank:DB00357 "DrugBank" is_a: CHEBI:2654 ! aminoglutethimide relationship: is_enantiomer_of CHEBI:53790 ! (S)-aminoglutethimide [Term] id: CHEBI:53789 name: benzopyridine is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:53790 name: (S)-aminoglutethimide def: "The (3R)-enantiomer of aminoglutethimide." [] synonym: "(3S)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-aminoglutethimide" RELATED [ChEBI:] synonym: "C13H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@]1(CCC(=O)NC1=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROBVIMPUHSLWNV-GOTULZKPDK" RELATED InChIKey [ChEBI:] xref: Beilstein:5480359 "Beilstein Registry Number" xref: DrugBank:DB00357 "DrugBank" is_a: CHEBI:2654 ! aminoglutethimide relationship: is_enantiomer_of CHEBI:53788 ! (R)-aminoglutethimide [Term] id: CHEBI:53791 name: phenanthrene alkaloid is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:53792 name: pyridochromene def: "An organic heterotricyclic compound composed of a pyridine ring fused to a chromene." [] synonym: "chromenopyridine" RELATED [ChEBI:] synonym: "chromenopyridines" RELATED [ChEBI:] synonym: "pyridochromenes" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:53793 name: (4-hydroxy-3-nitrophenyl)acetyl group def: "An acetyl group carrying a 4-hydroxy-3-nitrophenyl substituent at C-2." [] synonym: "(4-hydroxy-3-nitrophenyl)acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6NO4" RELATED FORMULA [ChEBI:] synonym: "NP" RELATED [ChEBI:] xref: CiteXplore:10932079 "PubMed citation" xref: CiteXplore:109567 "PubMed citation" xref: CiteXplore:6183362 "PubMed citation" xref: CiteXplore:6969772 "PubMed citation" xref: CiteXplore:6972973 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:546274 ! (4-hydroxy-3-nitrophenyl)acetic acid [Term] id: CHEBI:53794 name: (4-hydroxy-3-nitrophenyl)acetate def: "The conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid." [] synonym: "C8H6NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-1/fC8H6NO5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBHBHOSRLDPIHG-VEJSHHBDCM" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:546274 ! (4-hydroxy-3-nitrophenyl)acetic acid [Term] id: CHEBI:53795 name: (R)-amlodipine def: "The (4R)-enantiomer of amlodipine." [] synonym: "3-ethyl 5-methyl (4R)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "amlodipine" RELATED INN [ChEBI:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "C20H25ClN2O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C([C@H]1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTIQEAQVCYTUBX-QGZVFWFLBR" RELATED InChIKey [ChEBI:] xref: Beilstein:5857142 "Beilstein Registry Number" xref: DrugBank:DB00381 "DrugBank" is_a: CHEBI:2668 ! amlodipine relationship: is_enantiomer_of CHEBI:53796 ! (S)-amlodipine [Term] id: CHEBI:53796 name: (S)-amlodipine def: "The (4S)-enantiomer of amlodipine." [] synonym: "amlodipine" RELATED INN [ChEBI:] synonym: "amlodipino" RELATED INN [DrugBank:] synonym: "amlodipinum" RELATED INN [DrugBank:] synonym: "C20H25ClN2O5" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1c1ccccc1Cl)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTIQEAQVCYTUBX-KRWDZBQOBC" RELATED InChIKey [ChEBI:] xref: Beilstein:5857143 "Beilstein Registry Number" xref: DrugBank:DB00381 "DrugBank" is_a: CHEBI:2668 ! amlodipine relationship: is_enantiomer_of CHEBI:53795 ! (R)-amlodipine [Term] id: CHEBI:53797 name: (4-hydroxy-5-iodo-3-nitrophenyl)acetyl group def: "An acetyl group derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2." [] synonym: "(4-hydroxy-5-iodo-3-nitrophenyl)acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5INO4" RELATED FORMULA [ChEBI:] synonym: "NIP" RELATED [ChEBI:] xref: CiteXplore:10932079 "PubMed citation" xref: CiteXplore:109567 "PubMed citation" xref: CiteXplore:6183362 "PubMed citation" xref: CiteXplore:6969772 "PubMed citation" xref: CiteXplore:6972973 "PubMed citation" xref: CiteXplore:7673712 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:53798 ! (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid [Term] id: CHEBI:53798 name: (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid def: "An acetic acid derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2." [] synonym: "(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-iodo-5-nitro-benzeneacetic acid" RELATED [ChemIDplus:] synonym: "C8H6INO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPWFDZXSCIFGNO-WXRBYKJCCE" RELATED InChIKey [ChEBI:] synonym: "Nip-hapten" RELATED [ChemIDplus:] synonym: "Nitrohydroxyiodophenylacetic acid" RELATED [ChEBI:] synonym: "OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:2646-51-7 "CAS Registry Number" xref: CiteXplore:7673712 "PubMed citation" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:53799 ! (4-hydroxy-5-iodo-3-nitrophenyl)acetate [Term] id: CHEBI:53799 name: (4-hydroxy-5-iodo-3-nitrophenyl)acetate def: "An acetate derivative carrying a 4-hydroxy-5-iodo-3-nitrophenyl substituent at C-2." [] synonym: "(4-hydroxy-3-iodo-5-nitrophenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5INO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1/fC8H5INO5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPWFDZXSCIFGNO-HMWOXYMXCH" RELATED InChIKey [ChEBI:] synonym: "nitrohydroxyiodophenylacetate" RELATED [ChEBI:] synonym: "Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:53798 ! (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid [Term] id: CHEBI:53800 name: 4-hydroxy-2-oxohexanoate def: "Hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively." [] synonym: "4-hydroxy-2-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CCC(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1/fC6H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALFQPWXBAWHVDP-FNHVGDDGCM" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C06762 "KEGG COMPOUND" xref: UM-BBD:c0206 "UM-BBD compID" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17120 ! hexanoate relationship: is_conjugate_base_of CHEBI:27530 ! 4-hydroxy-2-oxohexanoic acid [Term] id: CHEBI:53802 name: dibenzooxazepine def: "An organic heterotricyclic compound consisting of two benzene rings fused to a seven-membered ring containing one oxygen and one nitrogen atom." [] synonym: "dibenzooxazepines" RELATED [ChEBI:] synonym: "dibenzoxazepine" RELATED [ChEBI:] synonym: "dibenzoxazepines" RELATED [ChEBI:] is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:53803 name: atactic polymer def: "A polymer in which the substituents are placed randomly along the backbone." [] synonym: "atactic macromolecule" RELATED [SUBMITTER:] synonym: "atactic macromolecules" RELATED [ChEBI:] synonym: "atactic polymers" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53804 name: isotactic polymer def: "A polymer in which all the substituents are located on the same side of the backbone." [] synonym: "isotactic macromolecule" RELATED [SUBMITTER:] synonym: "isotactic macromolecules" RELATED [ChEBI:] synonym: "isotactic polymers" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53805 name: syndiotactic polymer def: "A polymer in which the substituents are located on alternate sides of the backbone" [] synonym: "syndiotactic macromolecule" RELATED [SUBMITTER:] synonym: "syndiotactic macromolecules" RELATED [ChEBI:] synonym: "syntactic macromolecule" RELATED [SUBMITTER:] synonym: "syntactic macromolecules" RELATED [ChEBI:] synonym: "syntactic polymer" RELATED [SUBMITTER:] synonym: "syntactic polymers" RELATED [ChEBI:] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53806 name: phenyl isocyanate def: "An aromatic compound composed of a benzene ring with a single isocyanato substituent." [] synonym: "C7H5NO" RELATED FORMULA [ChEBI:] synonym: "Carbanil" RELATED [ChemIDplus:] synonym: "InChI=1/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] synonym: "InChIKey=DGTNSSLYPYDJGL-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "isocyanatobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "O=C=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenyl carbonimide" RELATED [ChemIDplus:] synonym: "Phenyl isocyanate" EXACT [ChEBI:] synonym: "Phenylcarbimide" RELATED [ChemIDplus:] synonym: "PI" RELATED [ChEBI:] xref: Beilstein:471391 "Beilstein Registry Number" xref: ChemIDplus:103-71-9 "CAS Registry Number" xref: CiteXplore:2979745 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" xref: CiteXplore:6821040 "PubMed citation" xref: CiteXplore:8960156 "PubMed citation" xref: NIST Chemistry WebBook:103-71-9 "CAS Registry Number" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:5383 name: glimepiride alt_id: CHEBI:348357 alt_id: CHEBI:505366 synonym: "1-((p-(2-(3-Ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)ethyl)phenyl)sulfonyl)-3-(trans-4-methylcyclohexyl)urea" RELATED [ChemIDplus:] synonym: "1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "Amaryl" RELATED [ChemIDplus:] synonym: "CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O" RELATED SMILES [ChEBI:] synonym: "Glimepiride" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/f/h25-27H" RELATED InChI [ChEBI:] synonym: "InChIKey=WIGIZIANZCJQQY-PLJOYGPPCG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:93479-97-1 "CAS Registry Number" xref: KEGG COMPOUND:93479-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C07669 "KEGG COMPOUND" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:5386 name: globin synonym: "Globin" EXACT [KEGG COMPOUND:] synonym: "globins" RELATED [ChEBI:] synonym: "pentacoordinate globin" RELATED [COMe:] xref: COMe:PRX000257 "COMe" xref: KEGG COMPOUND:C06258 "KEGG COMPOUND" is_a: CHEBI:35137 ! hemoprotein [Term] id: CHEBI:5395 name: glucoalyssin def: "A sulfoxide that has formula C13H24NO10S3." [] synonym: "1-S-[6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)" RELATED [KEGG COMPOUND:] synonym: "C13H24NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoalyssin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1/fC13H24NO10S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HUCGRJSHMZWRQQ-MGNOOQMQDF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:499-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C08400 "KEGG COMPOUND" is_a: CHEBI:35813 ! sulfoxide relationship: has_functional_parent CHEBI:36450 ! pentylglucosinolate [Term] id: CHEBI:5396 name: glucoberteroin synonym: "1-S-[6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoberteroin" EXACT [KEGG COMPOUND:] synonym: "Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/t8-,10-,11+,12-,13+/m1/s1/fC13H24NO9S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEFPHTVXBPLRLX-YRYKKZRZDE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:29611-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C08401 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36450 ! pentylglucosinolate [Term] id: CHEBI:5397 name: glucobrassicanapin def: "An alkenylglucosinolate that has formula C12H20NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pentenylglucosinolate" RELATED [ChEBI:] synonym: "C12H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H20NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMJFVIGTHMOGNZ-YNIFVWFJDV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(CCCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "pent-4-enylglucosinolate" RELATED [ChEBI:] xref: Beilstein:5161206 "Beilstein Registry Number" xref: KEGG COMPOUND:19041-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C08403 "KEGG COMPOUND" is_a: CHEBI:36451 ! alkenylglucosinolate [Term] id: CHEBI:5399 name: glucocapparin def: "An alkylglucosinolate that has formula C8H14NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucocapparin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/t4-,5-,6+,7-,8+/m1/s1/fC8H14NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBTOEGCOMHAXGV-SXQISWOTDV" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:497-77-8 "CAS Registry Number" xref: KEGG COMPOUND:C08404 "KEGG COMPOUND" is_a: CHEBI:36445 ! alkylglucosinolate [Term] id: CHEBI:539940 name: 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine alt_id: CHEBI:47759 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46917 ! N-carbonylpiperazine is_a: CHEBI:48591 ! N-acylpiperidine is_a: CHEBI:48634 ! pyridylpiperidine [Term] id: CHEBI:540 name: 1,4-dithiane def: "A dithiane that has formula C4H8S2." [] synonym: "1,4-dithiacyclohexane" RELATED [ChemIDplus:] synonym: "1,4-Dithian" RELATED [ChEBI:] synonym: "1,4-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dithiane" EXACT [KEGG COMPOUND:] synonym: "C1CSCCS1" RELATED SMILES [ChEBI:] synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "diethylene disulfide" RELATED [ChemIDplus:] synonym: "InChI=1/C4H8S2/c1-2-6-4-3-5-1/h1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOZWAPSEEHRYPG-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "p-dithiane" RELATED [ChemIDplus:] synonym: "para-dithiane" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-1,4-dithiin" RELATED [ChemIDplus:] xref: Beilstein:102553 "Beilstein Registry Number" xref: ChemIDplus:505-29-3 "CAS Registry Number" xref: Gmelin:2182 "Gmelin Registry Number" xref: KEGG COMPOUND:505-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C01871 "KEGG COMPOUND" xref: NIST Chemistry WebBook:505-29-3 "CAS Registry Number" is_a: CHEBI:47843 ! dithiane [Term] id: CHEBI:5400 name: glucocheirolin synonym: "1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:] synonym: "CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucocheirolin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H20NO11S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFKKQTQFWWIRBD-WKOYAZCRDC" RELATED InChIKey [ChEBI:] xref: Beilstein:5664221 "Beilstein Registry Number" xref: KEGG COMPOUND:15592-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C08405 "KEGG COMPOUND" is_a: CHEBI:35850 ! sulfone relationship: has_functional_parent CHEBI:36446 ! propylglucosinolate [Term] id: CHEBI:5401 name: glucocleomin synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylbutylglucosinolate" RELATED [IUPAC:] synonym: "C12H22NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1/fC12H22NO10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JEOJIKMFKHSAJU-AUQILAQYDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:36286-64-3 "CAS Registry Number" xref: KEGG COMPOUND:C08406 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36449 ! 2-methylbutylglucosinolate [Term] id: CHEBI:5402 name: glucocochlearin def: "An alkylglucosinolate that has formula C11H20NO9S2." [] synonym: "1-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucocochlearin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t5?,6-,7-,8+,9-,11+/m1/s1/fC11H20NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=TUSWQPFNQXCPGB-VMRXMNBEDY" RELATED InChIKey [ChEBI:] synonym: "sec-butylglucosinolate" RELATED [ChEBI:] xref: KEGG COMPOUND:499-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C08407 "KEGG COMPOUND" is_a: CHEBI:36445 ! alkylglucosinolate [Term] id: CHEBI:5403 name: glucoconringiin synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "C11H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoconringiin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/t5-,7-,8+,9-,10+/m1/s1/fC11H20NO10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYAQCRHEYVANDL-YHFFXOSMDX" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:28463-28-7 "CAS Registry Number" xref: KEGG COMPOUND:C08408 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36447 ! isobutylglucosinolate [Term] id: CHEBI:5404 name: glucoerucin synonym: "1-S-[5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylthiobutylglucosinolate" RELATED [ChEBI:] synonym: "C12H22NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoerucin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H22NO9S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GKUMMDFLKGFCKH-XXNQZNNHDU" RELATED InChIKey [ChEBI:] xref: Beilstein:3916831 "Beilstein Registry Number" xref: Beilstein:7727878 "Beilstein Registry Number" xref: KEGG COMPOUND:21973-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C08409 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36448 ! butylglucosinolate [Term] id: CHEBI:5405 name: glucoerysolin def: "A sulfone that has formula C12H22NO11S3." [] synonym: "1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:] synonym: "C12H22NO11S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoerysolin" EXACT [KEGG COMPOUND:] synonym: "Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H22NO11S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WJMGSLJQEIYHOF-UGIXYJTLDL" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:22149-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C08410 "KEGG COMPOUND" is_a: CHEBI:35850 ! sulfone relationship: has_functional_parent CHEBI:36448 ! butylglucosinolate [Term] id: CHEBI:5406 name: glucoiberin def: "A sulfoxide that has formula C11H20NO10S3." [] synonym: "1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylsulfinylpropylglucosinolate" RELATED [ChEBI:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)" RELATED [KEGG COMPOUND:] synonym: "C11H20NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoiberin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/t6-,8-,9+,10-,11+,24?/m1/s1/fC11H20NO10S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHYYADMVYQURSX-JHPJTIPUDI" RELATED InChIKey [ChEBI:] xref: Beilstein:6753605 "Beilstein Registry Number" xref: KEGG COMPOUND:554-88-1 "CAS Registry Number" xref: KEGG COMPOUND:C08411 "KEGG COMPOUND" is_a: CHEBI:35813 ! sulfoxide relationship: has_functional_parent CHEBI:36446 ! propylglucosinolate [Term] id: CHEBI:5407 name: glucoiberverin synonym: "1-S-[4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropylglucosinolate" RELATED [ChEBI:] synonym: "C11H20NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoiberverin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H20NO9S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZCVJVUJGULMO-XWGUZZEUDM" RELATED InChIKey [ChEBI:] xref: Beilstein:6749077 "Beilstein Registry Number" xref: Beilstein:7726720 "Beilstein Registry Number" xref: KEGG COMPOUND:26888-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C08412 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36446 ! propylglucosinolate [Term] id: CHEBI:540728 name: 5-\{[(2-amino-9H-purin-6-yl)oxy]methyl}pyrrolidin-2-one alt_id: CHEBI:46424 is_a: CHEBI:20702 ! 2-aminopurine is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:540787 name: reynosin def: "A sesquiterpene lactone of the eudesmanolide group." [] synonym: "(+)-reynosin" RELATED [ChEBI:] synonym: "(3aR,5aR,6S,9aS,9bS)-6-hydroxy-5a-methyl-3,9-bis(methylidene)decahydronaphtho[1,2-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3aS)-3a,4,5,5a,6,7,8,9,9abeta,9balpha-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one" RELATED [ChEBI:] synonym: "(3aS,9abeta,9balpha)-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one" RELATED [ChEBI:] synonym: "[H][C@@]12[C@H]3OC(=O)C(=C)[C@H]3CC[C@@]1(C)[C@@H](O)CCC2=C" RELATED SMILES [ChEBI:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKBUODICGDOIGB-JYKNGBAOBE" RELATED InChIKey [ChEBI:] xref: ChemIDplus:28254-53-7 "CAS Registry Number" xref: CiteXplore:6476889 "PubMed citation" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:5409 name: glucolimnanthin synonym: "1-S-[2-(3-methoxyphenyl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methoxybenzylglucosinolate" RELATED [ChEBI:] synonym: "C15H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c1" RELATED SMILES [ChEBI:] synonym: "Glucolimnanthin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1/fC15H20NO10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYDIUEJGEAUJAI-NZJPLWQRDC" RELATED InChIKey [ChEBI:] xref: Beilstein:4044035 "Beilstein Registry Number" xref: KEGG COMPOUND:111810-95-8 "CAS Registry Number" xref: KEGG COMPOUND:C08414 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17127 ! glucotropeolin [Term] id: CHEBI:5411 name: gluconapin def: "An alkenylglucosinolate that has formula C11H18NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-butenylglucosinolate" RELATED [ChEBI:] synonym: "but-3-enylglucosinolate" RELATED [ChEBI:] synonym: "C11H18NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gluconapin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H18NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLYQBXHVYUJNQB-HJOQGFDGDV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(CCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5157931 "Beilstein Registry Number" xref: KEGG COMPOUND:19041-09-9 "CAS Registry Number" xref: KEGG COMPOUND:C08415 "KEGG COMPOUND" is_a: CHEBI:36451 ! alkenylglucosinolate [Term] id: CHEBI:5412 name: gluconapoleiferin synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-4-pentenylglucosinolate" RELATED [ChEBI:] synonym: "2-hydroxypent-4-enylglucosinolate" RELATED [ChEBI:] synonym: "C12H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gluconapoleiferin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1/fC12H20NO10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEGLQSKFSKZGRO-ANXDKLNXDB" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:19764-03-5 "CAS Registry Number" xref: KEGG COMPOUND:C08416 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5397 ! glucobrassicanapin [Term] id: CHEBI:5413 name: gluconasturtiin def: "An aralkylglucosinolate that has formula C15H20NO9S2." [] synonym: "1-S-[3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenylethylglucosinolate" RELATED [ChEBI:] synonym: "C15H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Gluconasturtiin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1/fC15H20NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKIJIGYDFNXSET-FVBUHXTFDB" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(CCc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "phenethylglucosinolate" RELATED [ChEBI:] xref: Beilstein:3746836 "Beilstein Registry Number" xref: KEGG COMPOUND:499-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C08417 "KEGG COMPOUND" is_a: CHEBI:36452 ! aralkylglucosinolate [Term] id: CHEBI:5414 name: glucoputranjivin def: "An alkylglucosinolate that has formula C10H18NO9S2." [] synonym: "1-S-[2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylethylglucosinolate" RELATED [ChEBI:] synonym: "C10H18NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoputranjivin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1/fC10H18NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WGIQZGDVCQDPTG-HGDJDNTLDX" RELATED InChIKey [ChEBI:] synonym: "isopropylglucosinolate" RELATED [ChEBI:] synonym: "propan-2-ylglucosinolate" RELATED [ChEBI:] xref: KEGG COMPOUND:18432-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C08418 "KEGG COMPOUND" is_a: CHEBI:36445 ! alkylglucosinolate [Term] id: CHEBI:5415 name: glucoraphanin def: "A sulfoxide that has formula C12H22NO10S3." [] synonym: "1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsufinylbutyl glucosinolate" RELATED [ChEBI:] synonym: "4-methylsulfinylbutylglucosinolate" RELATED [ChEBI:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)" RELATED [KEGG COMPOUND:] synonym: "C12H22NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoraphanin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1/fC12H22NO10S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMMLNKINDDUDCF-SQGBKKNNDI" RELATED InChIKey [ChEBI:] xref: Beilstein:6754088 "Beilstein Registry Number" xref: ChemIDplus:21414-41-5 "CAS Registry Number" xref: KEGG COMPOUND:21414-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C08419 "KEGG COMPOUND" is_a: CHEBI:35813 ! sulfoxide relationship: has_functional_parent CHEBI:36448 ! butylglucosinolate [Term] id: CHEBI:5416 name: glucoraphenin def: "A sulfoxide that has formula C12H20NO10S3." [] synonym: "1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsulfinyl-3-butenylglucosinolate" RELATED [ChEBI:] synonym: "4-methylsulfinylbut-3-enylglucosinolate" RELATED [ChEBI:] synonym: "C12H20NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)C=CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Glucoraphenin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25u/m1/s1/fC12H20NO10S3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFLXCZJBYSPSKU-YKJUEUEDDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:28463-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C08420 "KEGG COMPOUND" is_a: CHEBI:35813 ! sulfoxide relationship: has_functional_parent CHEBI:5411 ! gluconapin [Term] id: CHEBI:5417 name: glucosamine synonym: "2-Amino-2-deoxy-glucose" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-deoxyglucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "GlcN" RELATED [JCBN:] synonym: "Glucosamin" RELATED [ChEBI:] synonym: "glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucosamine" EXACT [KEGG COMPOUND:] synonym: "Glukosamin" RELATED [ChEBI:] xref: KEGG COMPOUND:C01811 "KEGG COMPOUND" is_a: CHEBI:24271 ! glucosamines [Term] id: CHEBI:542194 name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol alt_id: CHEBI:45867 is_a: CHEBI:38670 ! pyrrolopyrimidine is_a: CHEBI:46775 ! N-alkylpyrrolidine is_a: CHEBI:46777 ! monohydroxypyrrolidine [Term] id: CHEBI:5435 name: piperidine-2,6-dione def: "A piperidone that has formula C5H7NO2." [] synonym: "2,6-Diketopiperidine" RELATED [KEGG COMPOUND:] synonym: "2,6-piperidinedione" RELATED [ChemIDplus:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Glutarimide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNCYXPMJDCCGSJ-BRMMOCHJCZ" RELATED InChIKey [ChEBI:] synonym: "O=C1CCCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperidine-2,6-dione" EXACT [KEGG COMPOUND:] xref: Beilstein:110052 "Beilstein Registry Number" xref: ChemIDplus:1121-89-7 "CAS Registry Number" xref: Gmelin:971891 "Gmelin Registry Number" xref: KEGG COMPOUND:1121-89-7 "CAS Registry Number" xref: KEGG COMPOUND:C07275 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1121-89-7 "CAS Registry Number" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:48589 ! piperidone [Term] id: CHEBI:543841 name: dihydrocubebin alt_id: CHEBI:4561 alt_id: CHEBI:568541 alt_id: CHEBI:582189 def: "Butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (R,R-configuration)." [] synonym: "(-)-dihydrocubebin" RELATED [ChEMBL:] synonym: "(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydrocubebin" EXACT [ChEMBL:] synonym: "Dihydrocubebin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKCVMTYNARDGET-HOTGVXAUBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:] xref: Beilstein:96570 "Beilstein Registry Number" xref: ChEMBL:15679319 "PubMed citation" xref: ChEMBL:16038539 "PubMed citation" xref: ChEMBL:18570470 "PubMed citation" xref: ChemIDplus:24563-03-9 "CAS Registry Number" xref: KEGG COMPOUND:24563-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C10558 "KEGG COMPOUND" is_a: CHEBI:22944 ! butanediols is_a: CHEBI:25036 ! lignan is_a: CHEBI:39430 ! dioxolane [Term] id: CHEBI:5441 name: glyburide alt_id: CHEBI:105582 alt_id: CHEBI:667258 def: "An urea that has formula C23H28ClN3O5S." [] synonym: "1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide" RELATED [ChemIDplus:] synonym: "5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28ClN3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "Diabeta" RELATED BRAND_NAME [KEGG DRUG:] synonym: "glibenclamida" RELATED INN [DrugBank:] synonym: "glibenclamide" RELATED INN [KEGG DRUG:] synonym: "glibenclamidum" RELATED INN [DrugBank:] synonym: "Glyburide" EXACT [KEGG COMPOUND:] synonym: "Glynase" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)/f/h25-27H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNNLBTZKUZBEKO-PLJOYGPPCV" RELATED InChIKey [ChEBI:] synonym: "Micronase" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:2230085 "Beilstein Registry Number" xref: ChemIDplus:10238-21-8 "CAS Registry Number" xref: DrugBank:DB01016 "DrugBank" xref: KEGG COMPOUND:10238-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C07022 "KEGG COMPOUND" xref: KEGG DRUG:D00336 "KEGG DRUG" xref: Patent:NL6603398 "Patent" xref: Patent:NL6610580 "Patent" xref: Patent:US3454635 "Patent" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:35526 ! hypoglycemic drug [Term] id: CHEBI:5445 name: glyceraldehyde alt_id: CHEBI:387614 def: "A member of the glyceraldehydes that has formula C3H6O3." [] synonym: "(+-)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "Aldotriose" RELATED [KEGG COMPOUND:] synonym: "alpha,beta-dihydroxypropionaldehyde" RELATED [ChemIDplus:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DL-glyceraldehyde" RELATED [ChemIDplus:] synonym: "gliceraldehido" RELATED [ChEBI:] synonym: "Glyceraldehyd" RELATED [ChEBI:] synonym: "Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "glyceraldehyde" EXACT [ChEBI:] synonym: "glyceric aldehyde" RELATED [ChemIDplus:] synonym: "Glycerinaldehyd" RELATED [ChEBI:] synonym: "glycerinaldehyde" RELATED [ChemIDplus:] synonym: "glycerinformal" RELATED [ChemIDplus:] synonym: "Glycerose" RELATED [KEGG COMPOUND:] synonym: "glycerose" RELATED [ChEBI:] synonym: "Glyzerinaldehyd" RELATED [ChEBI:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MNQZXJOMYWMBOU-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:635844 "Beilstein Registry Number" xref: ChemIDplus:56-82-6 "CAS Registry Number" xref: Gmelin:164389 "Gmelin Registry Number" xref: KEGG COMPOUND:C02154 "KEGG COMPOUND" is_a: CHEBI:24343 ! glyceraldehydes [Term] id: CHEBI:545687 name: traumatic acid def: "A monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone." [] synonym: "(2E)-dodec-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2E-dodecenedioic acid" RELATED [LIPID MAPS:] synonym: "C12H20O4" RELATED FORMULA [ChEBI:] synonym: "Dodec-2-enedioic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MAZWDMBCPDUFDJ-UBYNPSOMDR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "trans-2-dodecenedioic acid" RELATED [LIPID MAPS:] xref: Beilstein:1725762 "Beilstein Registry Number" xref: ChemIDplus:6402-36-4 "CAS Registry Number" xref: CiteXplore:16588378 "PubMed citation" xref: CiteXplore:17791417 "PubMed citation" xref: KEGG COMPOUND:C16308 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170002 "LIPID MAPS instance" is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_role CHEBI:26158 ! phytohormone [Term] id: CHEBI:5457 name: glycerophosphoglycerol def: "A glycerophosphoglycerol where both glycerol moieties are attached at primary positions." [] synonym: "bis(2,3-dihydroxypropyl) hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLCSXHMJULHSJN-WXRBYKJCCC" RELATED InChIKey [ChEBI:] synonym: "OCC(O)COP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:] xref: Beilstein:1727736 "Beilstein Registry Number" xref: KEGG COMPOUND:C03274 "KEGG COMPOUND" is_a: CHEBI:24360 ! glycerophosphoglycerols [Term] id: CHEBI:545959 name: homovanillic acid alt_id: CHEBI:5758 synonym: "COc1cc(CC(O)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=QRMZSPFSDQBLIX-WXRBYKJCCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:546274 name: (4-hydroxy-3-nitrophenyl)acetic acid alt_id: CHEBI:44475 def: "Acetic acid derivative carrying a 2-hydroxy-3-nitrophenyl substituent at C-2." [] synonym: "(4-hydroxy-3-nitrophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-hydroxy-3-nitrophenyl)acetic acid" RELATED [ChEMBL:] synonym: "2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID" RELATED [PDBeChem:] synonym: "C8H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBHBHOSRLDPIHG-WXRBYKJCCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: PDBeChem:NPA "PDBeChem" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:53794 ! (4-hydroxy-3-nitrophenyl)acetate [Term] id: CHEBI:546807 name: beta-D-Galp-(1->3)-D-GalpNAc def: "An amino disaccharide corresponding to the carbohydrate portion of Thomsen-Friedenreich (T) antigen." [] synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranose" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->3)-D-GalNAc" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMQPEDMEOBLSQB-YSZJVPENDF" RELATED InChIKey [ChEBI:] xref: Beilstein:4788642 "Beilstein Registry Number" xref: CiteXplore:12472179 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:548090 name: N(2)-(morpholin-4-ylcarbonyl)-N(1)-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-enyl]-D-leucinamide alt_id: CHEBI:41293 alt_id: CHEBI:554676 is_a: CHEBI:38785 ! morpholines is_a: CHEBI:47003 ! leucine derivative is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:550849 name: 5'-O-sulfamoyladenosine alt_id: CHEBI:43716 is_a: CHEBI:48199 ! sulfamate ester relationship: has_functional_parent CHEBI:16335 ! adenosine [Term] id: CHEBI:5516 name: sodium aurothiomalate def: "A variable mixture of the mono- and di-sodium salts of aurothiomalic acid." [] synonym: "Gold sodium thiomalate" RELATED [KEGG DRUG:] synonym: "Myochrysine (TN)" RELATED [KEGG DRUG:] synonym: "Sodium aurothiomalate" EXACT [KEGG DRUG:] xref: ChemIDplus:12244-57-4 "CAS Registry Number" xref: KEGG DRUG:12244-57-4 "CAS Registry Number" xref: KEGG DRUG:D00992 "KEGG DRUG" is_a: CHEBI:33971 ! gold coordination entity is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:35863 ! monosodium aurothiomalate relationship: has_part CHEBI:35864 ! disodium aurothiomalate relationship: has_role CHEBI:35842 ! antirheumatic drug [Term] id: CHEBI:5530 name: gramicidin S alt_id: CHEBI:465104 alt_id: CHEBI:472356 def: "A homodetic cyclic peptide that has formula C60H92N12O10." [] synonym: "1,10-anhydro(L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithine)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C60H92N12O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cyclo(L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl)" RELATED [ChemIDplus:] synonym: "Gramicidin C" RELATED [ChemIDplus:] synonym: "Gramicidin S" EXACT [KEGG COMPOUND:] synonym: "Gramicin S 1" RELATED [ChemIDplus:] synonym: "Gramicin S-A" RELATED [ChEBI:] synonym: "InChI=1/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1/f/h63-70H" RELATED InChI [ChEBI:] synonym: "InChIKey=IUAYMJGZBVDSGL-AXYZPTJPDA" RELATED InChIKey [ChEBI:] xref: ChemIDplus:113-73-5 "CAS Registry Number" xref: KEGG COMPOUND:113-73-5 "CAS Registry Number" xref: KEGG COMPOUND:C11218 "KEGG COMPOUND" is_a: CHEBI:24613 ! homodetic cyclic peptide [Term] id: CHEBI:55307 name: polyfuran def: "A polymer composed of sigma-bonded furan or substituted furan rings." [] synonym: "poly(furan)" RELATED [ChEBI:] synonym: "poly(furan)s" RELATED [SUBMITTER:] synonym: "polyfurans" RELATED [SUBMITTER:] is_a: CHEBI:53364 ! polyarylene [Term] id: CHEBI:55308 name: poly(2,5-furan) def: "A polyfuran composed of unsubstituted furan rings linked at the 2 and 5 positions." [] synonym: "C4H2O" RELATED FORMULA [ChEBI:] synonym: "PFu" RELATED [SUBMITTER:] synonym: "poly(furan)" RELATED [SUBMITTER:] synonym: "poly(furan-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:55307 ! polyfuran [Term] id: CHEBI:55309 name: poly(2,5-furylene vinylene) def: "A polymer composed of repeating 2-ethenylfuran units." [] synonym: "(C6H4O)n" RELATED FORMULA [ChEBI:] synonym: "PFV" RELATED [SUBMITTER:] synonym: "poly(furan-2,5-diylethene-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(furylene vinylene)" RELATED [SUBMITTER:] synonym: "poly(furylenevinylene)" RELATED [SUBMITTER:] is_a: CHEBI:53331 ! polyacetylene [Term] id: CHEBI:55310 name: poly(2,5-ethylene furandicarboxylate) def: "A polymer composed of 5-(ethoxycarbonyl)furan-2-carboxylic acid units." [] synonym: "(C8H6O5)n" RELATED FORMULA [ChEBI:] synonym: "PEF" RELATED [SUBMITTER:] synonym: "poly(2,5-ethylenefurandicarboxylate)" RELATED [SUBMITTER:] synonym: "poly(ethylene furandicarboxylate)" RELATED [SUBMITTER:] synonym: "poly(ethylenefurandicarboxylate)" RELATED [SUBMITTER:] synonym: "poly(oxycarbonylfuran-2,5-diylcarbonyloxyethane-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26178 ! polyester [Term] id: CHEBI:55311 name: furfuryl group def: "The substituent group formed from furfuryl alcohol." [] synonym: "2-furanemethanol" RELATED [NIST Chemistry WebBook:] synonym: "C5H5O" RELATED FORMULA [ChEBI:] synonym: "furan-2-ylmethyl" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:207496 ! furfuryl alcohol [Term] id: CHEBI:55312 name: diphenylmethane monoisocyanate def: "The 4-isocyanato derivative of diphenylmethane." [] synonym: "1-benzyl-4-isocyanatobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isocyanato-4'-diphenylmethane" RELATED [ChEBI:] synonym: "4-isocyanatodiphenylmethane" RELATED [ChEBI:] synonym: "alpha-Phenyl-p-tolyl isocyanate" RELATED [ChemIDplus:] synonym: "C14H11NO" RELATED FORMULA [ChEBI:] synonym: "IDM" RELATED [ChEBI:] synonym: "InChI=1/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGAYZDNGCFSGLT-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Isocyanic acid, alpha-phenyl-p-tolyl ester" RELATED [ChemIDplus:] synonym: "MMI" RELATED [ChEBI:] synonym: "O=C=Nc1ccc(Cc2ccccc2)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2938232 "Beilstein Registry Number" xref: ChemIDplus:1823-37-6 "CAS Registry Number" xref: CiteXplore:3810654 "PubMed citation" xref: CiteXplore:6296214 "PubMed citation" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:55313 name: alcuronium def: "A neuromuscular blocker of the curare alkaloid family, often used in chloride form as an anesthesia adjuvant." [] synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI)" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]" RELATED SMILES [ChEBI:] synonym: "Alcuronum" RELATED [ChemIDplus:] synonym: "Alloferine" RELATED [ChemIDplus:] synonym: "C44H50N4O2" RELATED FORMULA [ChEBI:] synonym: "Diallylbis(nortoxiferine)" RELATED [ChemIDplus:] synonym: "Diallylnortoxiferine" RELATED [ChemIDplus:] synonym: "Diallyltoxiferine" RELATED [ChemIDplus:] synonym: "InChI=1/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUQUYTSLDVKIOF-CHJKCJHBBY" RELATED InChIKey [ChEBI:] synonym: "N,N'-Diallylnortoxiferinium" RELATED [ChemIDplus:] xref: Beilstein:4101239 "Beilstein Registry Number" xref: ChemIDplus:23214-96-2 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:55314 name: poly(N,N'-methylenebisacrylamide-co-methacrylic acid) def: "A copolymer composed of repeating N-(propanamidomethyl)propanamide and 2-methylpropanoic acid units." [] synonym: "C11H18N2O4" RELATED FORMULA [ChEBI:] synonym: "poly(MA-co-MBA)" RELATED [SUBMITTER:] synonym: "poly(MBA-co-MAA)" RELATED [SUBMITTER:] synonym: "poly(methacrylic acid-co-N,N'-methylenebisacrylamide)" RELATED [SUBMITTER:] is_a: CHEBI:53310 ! copolymer [Term] id: CHEBI:55315 name: poly(N,N'-methylenebisacrylamide) def: "A polymer composed of N-(propanamidomethyl)propanamide units." [] synonym: "(C7H12N2O2)n" RELATED FORMULA [ChEBI:] synonym: "C7H12N2O2" RELATED FORMULA [ChEBI:] synonym: "PMBA" RELATED [SUBMITTER:] synonym: "poly[(1-oxopropane-1,3-diyl)iminomethanediylimino(1-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:] synonym: "polyMBA" RELATED [SUBMITTER:] is_a: CHEBI:37997 ! homopolymer molecule [Term] id: CHEBI:55316 name: acetylcholine bromide def: "The bromide salt of acetylcholine." [] synonym: "(2-Acetoxyethyl)trimethylammonium bromide" RELATED [ChEBI:] synonym: "(2-hydroxyethyltrimethyl)ammonium bromide acetate" RELATED [ChEBI:] synonym: "2-acetoxy-N,N,N-trimethylethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetoxyethyltrimethylammonium bromide" RELATED [ChEBI:] synonym: "[Br-].CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Acetoxyethyl-trimethylammonium bromide" RELATED [ChemIDplus:] synonym: "Acetylcholine bromhydrate" RELATED [ChemIDplus:] synonym: "Acetylcholine hydrobromide" RELATED [ChemIDplus:] synonym: "bromoacetylcholine" RELATED [ChEBI:] synonym: "C7H16BrNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/fC7H16NO2.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHGKSPCAMLJDC-WHGAINHECU" RELATED InChIKey [ChEBI:] synonym: "N,N,N-Trimethyl-2-acetoxyethylammonium bromide" RELATED [ChemIDplus:] synonym: "Pragmoline" RELATED [ChemIDplus:] synonym: "Tonocholin B" RELATED [ChemIDplus:] synonym: "Trimethyl(2-acetoxyethyl)ammonium bromide" RELATED [ChemIDplus:] xref: Beilstein:3572117 "Beilstein Registry Number" xref: ChemIDplus:66-23-9 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:22925 ! bromide salt is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:15355 ! acetylcholine [Term] id: CHEBI:55317 name: tetramethylammonium bromide def: "The bromide salt of tetramethylammonium." [] synonym: "[Br-].C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "C4H12BrN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H12N.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1/fC4H12N.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDFYFBUWEBINLX-OOQSOHLXCN" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethylmethanaminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetramethylammonium bromide" EXACT [ChemIDplus:] synonym: "TMAB" RELATED [NIST Chemistry WebBook:] xref: Beilstein:3620955 "Beilstein Registry Number" xref: ChemIDplus:64-20-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: NIST Chemistry WebBook:64-20-0 "CAS Registry Number" is_a: CHEBI:22925 ! bromide salt is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:46020 ! tetramethylammonium [Term] id: CHEBI:55318 name: tetrapropylammonium bromide def: "A quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen." [] synonym: "[Br-].CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "C12H28BrN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1/fC12H28N.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGQMOFGZRJUORO-OWCBXTJRCY" RELATED InChIKey [ChEBI:] synonym: "N,N,N-tripropyl-1-propanaminium bromide" RELATED [ChemIDplus:] synonym: "N,N,N-tripropyl-1-propanaminium bromide (1:1)" RELATED [ChemIDplus:] synonym: "N,N,N-tripropylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3567846 "Beilstein Registry Number" xref: ChemIDplus:1941-30-6 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:22925 ! bromide salt is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:55319 ! tetrapropylammonium [Term] id: CHEBI:55319 name: tetrapropylammonium def: "A quarternary ammonium cation with four propyl substituents around the central nitrogen." [] synonym: "C12H28N" RELATED FORMULA [ChEBI:] synonym: "CCC[N+](CCC)(CCC)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OSBSFAARYOCBHB-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "N,N,N-tripropyl-1-propanaminium" RELATED [ChemIDplus:] synonym: "N,N,N-tripropylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrapropylamine" RELATED [ChemIDplus:] xref: Beilstein:1748523 "Beilstein Registry Number" xref: ChemIDplus:13010-31-6 "CAS Registry Number" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:55320 name: ethyltrimethylammonium iodide def: "A quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion." [] synonym: "[I-].CC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "C5H14IN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1/fC5H14N.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEBBUBSCOELHI-WJQYWUQKCD" RELATED InChIKey [ChEBI:] synonym: "Iodure d'ethyl-trimethyl-ammonium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethylethanaminium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-Trimethylethanaminium iodide" RELATED [ChemIDplus:] synonym: "Trimethylethylammonium iodide" RELATED [ChemIDplus:] xref: Beilstein:3911187 "Beilstein Registry Number" xref: ChemIDplus:51-93-4 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:24858 ! iodide salt is_a: CHEBI:35273 ! quaternary ammonium salt [Term] id: CHEBI:55321 name: octyltrimethylammonium ion def: "A quarternary ammonium cation having one octyl and three methyl substituents around the central nitrogen." [] synonym: "C11H26N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H26N/c1-5-6-7-8-9-10-11-12(2,3)4/h5-11H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HTKPDYSCAPSXIR-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethyl-1-octanaminium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyloctan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "octyltrimethylammonium" RELATED [ChEBI:] synonym: "octyltrimethylammonium cation" RELATED [ChEBI:] synonym: "Trimethyloctylammonium" RELATED [ChemIDplus:] xref: Beilstein:1744608 "Beilstein Registry Number" xref: ChemIDplus:15461-38-8 "CAS Registry Number" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:55322 name: mu-opioid receptor agonist def: "A compound that exhibits agonist activity at the mu-opioid receptor." [] synonym: "mu-opioid receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:55323 name: antidiarrhoeal drug def: "Any drug found useful in the symptomatic treatment of diarrhoea." [] synonym: "antidiarrheal" RELATED [ChEBI:] synonym: "antidiarrheal agent" RELATED [ChEBI:] synonym: "antidiarrheal agents" RELATED [ChEBI:] synonym: "antidiarrheal drug" RELATED [ChEBI:] synonym: "antidiarrheal drugs" RELATED [ChEBI:] synonym: "antidiarrheals" RELATED [ChEBI:] synonym: "antidiarrhoeal" RELATED [ChEBI:] synonym: "antidiarrhoeal agent" RELATED [ChEBI:] synonym: "antidiarrhoeal agents" RELATED [ChEBI:] synonym: "antidiarrhoeal drugs" RELATED [ChEBI:] synonym: "antidiarrhoeals" RELATED [ChEBI:] synonym: "antiperistaltic" RELATED [ChEBI:] synonym: "antiperistaltic agent" RELATED [ChEBI:] synonym: "antiperistaltic agents" RELATED [ChEBI:] synonym: "antiperistaltic drug" RELATED [ChEBI:] synonym: "antiperistaltic drugs" RELATED [ChEBI:] synonym: "antiperistaltics" RELATED [ChEBI:] is_a: CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:55324 name: gastrointestinal drug def: "A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion." [] synonym: "gastrointestinal agent" RELATED [ChEBI:] synonym: "gastrointestinal agents" RELATED [ChEBI:] synonym: "gastrointestinal drugs" RELATED [ChEBI:] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:55325 name: decyltrimethylammonium ion def: "A quarternary ammonium cation having one decyl and three methyl substituents around the central nitrogen." [] synonym: "C13H30N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Decyltrimethylammonium" RELATED [ChemIDplus:] synonym: "InChI=1/C13H30N/c1-5-6-7-8-9-10-11-12-13-14(2,3)4/h5-13H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RKMJXTWHATWGNX-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N,N,N-trimethyl-1-decanaminium" RELATED [ChemIDplus:] synonym: "N,N,N-trimethyldecan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethyldecylammonium" RELATED [ChemIDplus:] xref: Beilstein:1750082 "Beilstein Registry Number" xref: ChemIDplus:15053-09-5 "CAS Registry Number" is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:55326 name: pentolinium tartrate def: "The bitartrate salt of pentolinium." [] synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis[(2R,3R)-3-carboxy-2,3-dihydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H42N2O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1/fC15H32N2.2C4H5O6/h;2*7H/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HSMKTIKKPMTUQH-NHQSUEIFDM" RELATED InChIKey [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" RELATED SMILES [ChEBI:] synonym: "Pendine" RELATED [ChemIDplus:] synonym: "Pentalinium tartrate" RELATED [ChemIDplus:] synonym: "Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate)" RELATED [ChemIDplus:] synonym: "Pentapyrrolidium bitartrate" RELATED [ChemIDplus:] synonym: "pentolineum tartrate" RELATED [ChEBI:] synonym: "Pentolinium bitartrate" RELATED [ChemIDplus:] synonym: "Pentolinium ditartrate" RELATED [ChemIDplus:] synonym: "Pentolonii tartras" RELATED [ChemIDplus:] synonym: "Pentolonium tartrate" RELATED [ChemIDplus:] synonym: "Recuryl" RELATED [ChemIDplus:] synonym: "Tartrate de pentolonium" RELATED [ChemIDplus:] synonym: "Tartrato de pentolonio" RELATED [ChemIDplus:] synonym: "Tensilest" RELATED [ChemIDplus:] xref: Beilstein:5216205 "Beilstein Registry Number" xref: ChemIDplus:52-62-0 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: DrugBank:DB01090 "DrugBank" is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:347401 ! pentolinium ion relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:55327 name: ethylnitronate def: "A nitrogen oxoanion arising from deprotonation of nitroethane." [] synonym: "[ethylidene(oxido)-lambda(5)-azanyl]oxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "aci-Nitroethane ion(1-)" RELATED [ChemIDplus:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "CC=[N+]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "Ethanenitronate" RELATED [ChemIDplus:] synonym: "InChI=1/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YERBBVNYIKLXDM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Nitroethane aci-anion" RELATED [ChemIDplus:] synonym: "Nitroethane anion" RELATED [ChemIDplus:] xref: ChemIDplus:25590-58-3 "CAS Registry Number" xref: CiteXplore:19577534 "PubMed citation" is_a: CHEBI:33458 ! nitrogen oxoanion [Term] id: CHEBI:55328 name: 16-hydroxypalmitic acid def: "A C16 omega-hydroxy fatty acid" [] synonym: "16-hydroxy-hexadecanoic acid" RELATED [LIPID MAPS:] synonym: "16-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Hydroxyhexadecanoic acid" RELATED [ChemIDplus:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=UGAGPNKCDRTDHP-GPQMBLKYCA" RELATED InChIKey [ChEBI:] synonym: "Juniperic acid" RELATED [ChemIDplus:] synonym: "OCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "omega-Hydroxypalmitic acid" RELATED [ChemIDplus:] xref: Beilstein:1783998 "Beilstein Registry Number" xref: ChemIDplus:506-13-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01050051 "LIPID MAPS instance" is_a: CHEBI:10615 ! omega-hydroxy fatty acid relationship: has_functional_parent CHEBI:15756 ! palmitic acid relationship: is_conjugate_acid_of CHEBI:55329 ! 16-hydroxypalmitate [Term] id: CHEBI:55329 name: 16-hydroxypalmitate def: "A C16 omega-hydroxy-monocarboxylic acid anion." [] synonym: "16-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H31O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1/fC16H31O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGAGPNKCDRTDHP-KVWFTCEKCI" RELATED InChIKey [ChEBI:] synonym: "OCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:7346679 "Beilstein Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:55328 ! 16-hydroxypalmitic acid [Term] id: CHEBI:5533 name: granaticin synonym: "(1R,7S,11S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0(2,18).0(4,16).0(6,14).0(7,11)]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione" RELATED [IUPAC:] synonym: "(3aS,8S,9R,13bS,15R)-7,8,12,15-tetrahydroxy-5,9-dimethyl-3,3a,5,8,11,13b-hexahydro-8,11-ethanofuro[3,2-b]pyrano[4',3':6,7]naphtho[2,3-d]pyran-2,6,13(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C" RELATED SMILES [ChEBI:] synonym: "Granaticin" EXACT [KEGG COMPOUND:] synonym: "Granaticin A" RELATED [ChemIDplus:] synonym: "Granatomycin C" RELATED [ChEBI:] synonym: "InChI=1/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QBQXQYSJPWXZJL-NWVAQQJZBG" RELATED InChIKey [ChEBI:] synonym: "Litmomycin" RELATED [ChemIDplus:] synonym: "Litomycin" RELATED [ChemIDplus:] xref: ChemIDplus:19879-06-2 "CAS Registry Number" xref: KEGG COMPOUND:19879-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C06799 "KEGG COMPOUND" is_a: CHEBI:48129 ! benzoisochromanequinone relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:55330 name: 16-feruloyloxypalmitic acid def: "The O-feruloyl derivative of 16-hydroxyhexadecanoic acid." [] synonym: "16-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC(O)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/b19-17+/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=DCZDUZNVOVFUCD-ULSZFAGKDC" RELATED InChIKey [ChEBI:] xref: Beilstein:5630504 "Beilstein Registry Number" xref: Beilstein:6824517 "Beilstein Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:17620 ! ferulic acid relationship: is_conjugate_acid_of CHEBI:55331 ! 16-feruloyloxypalmitate [Term] id: CHEBI:55331 name: 16-feruloyloxypalmitate synonym: "COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+/fC26H39O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DCZDUZNVOVFUCD-ZNKJULHMDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:55330 ! 16-feruloyloxypalmitic acid [Term] id: CHEBI:55332 name: beta-D-galactosyl-(1->4)-L-rhamnose def: "A glycosylrhamnose having a galactosyl residue attached to rhamnose via a beta-(1->4)-linkage." [] synonym: "4-O-beta-D-galactopyranosyl-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFLUXFSSKVKHEL-OAAPHKSHBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1433315 "Beilstein Registry Number" is_a: CHEBI:55333 ! glycosylrhamnose [Term] id: CHEBI:55333 name: glycosylrhamnose def: "A disaccharide having rhamnose at the reducing end with a glycosyl residue attached at an unspecified position via a glycosidic bond." [] synonym: "glycosyl rhamnose" RELATED [ChEBI:] synonym: "glycosylrhamnoses" RELATED [ChEBI:] is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:55334 name: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside def: "A beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position." [] synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23O15" RELATED FORMULA [ChEBI:] synonym: "Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1/fC24H23O15/h25-29,32H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FNFHDAUGLIPVPU-JEHPHSQEDJ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:9375998 "Beilstein Registry Number" xref: KEGG COMPOUND:C16301 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:28436 ! delphinidin [Term] id: CHEBI:55335 name: ternatin C5 def: "An anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions." [] synonym: "2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H43O25" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1/fC36H43O25/h39-41,44H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WTWWJFYJOBVFTF-MLNOJPNRDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8251360 "Beilstein Registry Number" xref: KEGG COMPOUND:C16303 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:28436 ! delphinidin [Term] id: CHEBI:55336 name: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside def: "An anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, and 3'-positions." [] synonym: "2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H33O20" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1/fC30H33O20/h32-35,38H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHLZPXCREROAPG-HPVMCHSPDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C16304 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:28436 ! delphinidin [Term] id: CHEBI:55337 name: all-trans-polyprenyl diphosphate def: "A polyprenol diphosphate of unspecified chain-length with all double bonds having (E)-configuration." [] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-{[hydroxy(phosphonooxy)phosphoryl]oxy}poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+/f/h11-12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVVPGTZRZFNKDS-GEVVFRJZDI" RELATED InChIKey [ChEBI:] synonym: "Polyisopentenyldiphosphate" RELATED [KEGG COMPOUND:] synonym: "Polyisopentenylpyrophosphate" RELATED [KEGG COMPOUND:] synonym: "Polyprenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "trans-Polyisopentenyldiphosphate" RELATED [KEGG COMPOUND:] xref: ChEBI:LMPR0102010001 "LIPID MAPS instance" xref: KEGG COMPOUND:C05847 "KEGG COMPOUND" is_a: CHEBI:37531 ! polyprenol diphosphate [Term] id: CHEBI:55338 name: polystyrene-block-poly(2-vinylpyridine) def: "A diblock copolymer composed of adjacent blocks of polystyrene and poly(2-vinylpyridine)." [] synonym: "P2VP-b-PS" RELATED [SUBMITTER:] synonym: "P2VP-block-PS" RELATED [SUBMITTER:] synonym: "poly(2-vinylpyridine)-b-polystyrene" RELATED [SUBMITTER:] synonym: "poly(2-vinylpyridine)-block-polystyrene" RELATED [SUBMITTER:] synonym: "polystyrene-b-poly(2-vinylpyridine)" RELATED [SUBMITTER:] synonym: "PS-b-P2VP" RELATED [SUBMITTER:] synonym: "PS-block-P2VP" RELATED [SUBMITTER:] xref: Beilstein:9844167 "Beilstein Registry Number" is_a: CHEBI:53512 ! diblock copolymer [Term] id: CHEBI:55339 name: camphorsulfonate salt def: "Any salt of camphorsulfonic acid." [] synonym: "camphorsulfonates" RELATED [ChEBI:] synonym: "camsilate" RELATED [ChEBI:] synonym: "camsilates" RELATED [ChEBI:] synonym: "camsylate" RELATED [ChEBI:] synonym: "camsylates" RELATED [ChEBI:] is_a: CHEBI:55382 ! camphorsulfonates [Term] id: CHEBI:55340 name: morphine hydrochloride def: "The hydrochloride salt of morphine." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H/t10-,11+,13-,16-,17-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCKKIKBIPZJUET-VYKNHSEDBG" RELATED InChIKey [ChEBI:] synonym: "Morphine chlorhydrate" RELATED [ChemIDplus:] synonym: "Morphine chloride" RELATED [ChemIDplus:] synonym: "Morphine HCl" RELATED [ChemIDplus:] synonym: "morphine-HCl" RELATED [ChEBI:] xref: Beilstein:3786605 "Beilstein Registry Number" xref: ChemIDplus:52-26-6 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: DrugBank:DB00295 "DrugBank" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:17303 ! morphine [Term] id: CHEBI:55341 name: 4-hydroxy-3-nitrophenylacetyl-O-succinimide ester def: "The ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid." [] synonym: "1-[2-(4-hydroxy-3-nitrophenyl)acetoxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O7/c15-9-2-1-7(5-8(9)14(19)20)6-12(18)21-13-10(16)3-4-11(13)17/h1-2,5,15H,3-4,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WXEZCVSZMLAVNV-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "NP-O-Su" RELATED [ChEBI:] synonym: "NP-O-succinimide" RELATED [ChEBI:] synonym: "Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:75679-31-1 "CAS Registry Number" xref: CiteXplore:6183362 "PubMed citation" xref: CiteXplore:6967910 "PubMed citation" xref: CiteXplore:6969772 "PubMed citation" xref: CiteXplore:6972973 "PubMed citation" is_a: CHEBI:53165 ! N-hydroxysuccinimide ester relationship: has_functional_parent CHEBI:546274 ! (4-hydroxy-3-nitrophenyl)acetic acid relationship: has_part CHEBI:53793 ! (4-hydroxy-3-nitrophenyl)acetyl group [Term] id: CHEBI:55343 name: 4-hydroxy-5-iodo-3-nitrophenylacetyl-O-succinimide ester def: "The ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid." [] synonym: "1-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetoxy]pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9IN2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H9IN2O7/c13-7-3-6(4-8(12(7)19)15(20)21)5-11(18)22-14-9(16)1-2-10(14)17/h3-4,19H,1-2,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGRJDGSLCNYUDZ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "NIP-O-Su" RELATED [ChEBI:] synonym: "NIP-O-succinimide" RELATED [ChEBI:] synonym: "Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:6183362 "PubMed citation" xref: CiteXplore:6967910 "PubMed citation" xref: CiteXplore:6969772 "PubMed citation" xref: CiteXplore:6972973 "PubMed citation" is_a: CHEBI:53165 ! N-hydroxysuccinimide ester relationship: has_functional_parent CHEBI:53798 ! (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid relationship: has_part CHEBI:53797 ! (4-hydroxy-5-iodo-3-nitrophenyl)acetyl group [Term] id: CHEBI:55344 name: n-pentyl nitrite def: "A nitrite ester having n-pentyl as the alkyl group." [] synonym: "1-Nitropentane" RELATED [NIST Chemistry WebBook:] synonym: "Amyl nitrite" RELATED [ChemIDplus:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDTZUBPSYWZDX-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "n-Amyl nitrite" RELATED [ChemIDplus:] synonym: "Nitramyl" RELATED [ChemIDplus:] synonym: "Pentyl nitrite" RELATED [ChemIDplus:] synonym: "pentyl nitrite" RELATED [ChEBI:] xref: Beilstein:1701241 "Beilstein Registry Number" xref: ChemIDplus:463-04-7 "CAS Registry Number" xref: Gmelin:164546 "Gmelin Registry Number" xref: NIST Chemistry WebBook:463-04-7 "CAS Registry Number" is_a: CHEBI:46649 ! nitrite esters relationship: has_role CHEBI:35620 ! vasodilator agent [Term] id: CHEBI:55345 name: anagrelide hydrochloride def: "The hydrochloride salt of anagrelide." [] synonym: "6,7-Dichloro-1,5-dihydroimidazo(2,1-b)-quinazolin-2(3H)-one monohydrochloride" RELATED [ChemIDplus:] synonym: "6,7-dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Anagrelid hydrochlorid" RELATED [ChemIDplus:] synonym: "anagrelida" RELATED INN [ChEBI:] synonym: "anagrelide" RELATED INN [ChEBI:] synonym: "Anagrelide HCL" RELATED [DrugBank:] synonym: "anagrelidum" RELATED INN [ChEBI:] synonym: "C10H8Cl3N3O" RELATED FORMULA [ChEBI:] synonym: "C10H9Cl2N3O.HCl" RELATED FORMULA [ChEBI:] synonym: "Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H/f/h14H;" RELATED InChI [ChEBI:] synonym: "InChIKey=TVWRQCIPWUCNMI-DVBYPIBECN" RELATED InChIKey [ChEBI:] xref: Beilstein:4614131 "Beilstein Registry Number" xref: ChemIDplus:58579-51-4 "CAS Registry Number" xref: DrugBank:DB00261 "DrugBank" xref: KEGG DRUG:58579-51-4 "CAS Registry Number" xref: KEGG DRUG:D02933 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:142290 ! anagrelide relationship: has_role CHEBI:48675 ! antifibrinolytic drug relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:55346 name: anidulafungin def: "An azamacrocyclic anti-fungal drug." [] synonym: "[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O)NC(=O)c1ccc(cc1)-c1ccc(cc1)-c1ccc(OCCCCC)cc1)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "anidulafungin" RELATED INN [ChemIDplus:] synonym: "C58H73N7O17" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1/f/h59-63H" RELATED InChI [ChEBI:] synonym: "InChIKey=JHVAMHSQVVQIOT-OAMKHBEZDC" RELATED InChIKey [ChEBI:] synonym: "N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7408417 "Beilstein Registry Number" xref: ChemIDplus:166663-25-8 "CAS Registry Number" xref: DrugBank:166663-25-8 "CAS Registry Number" xref: DrugBank:DB00362 "DrugBank" xref: KEGG DRUG:166663-25-8 "CAS Registry Number" xref: KEGG DRUG:D03211 "KEGG DRUG" is_a: CHEBI:24533 ! heterodetic cyclic peptide is_a: CHEBI:52898 ! azamacrocycle relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:55347 name: vitamin K antagonist def: "A class of anticoagulants which act by inhibiting the action of vitamin K." [] synonym: "vitamin K antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:553473 name: ceftizoxime alt_id: CHEBI:112105 alt_id: CHEBI:3511 def: "A parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C13H13N5O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CEFIZOX" RELATED [ChEMBL:] synonym: "ceftizoxima" RELATED INN [ChemIDplus:] synonym: "ceftizoxime" RELATED INN [ChemIDplus:] synonym: "Ceftizoxime" EXACT [ChEMBL:] synonym: "Ceftizoxime" EXACT [KEGG COMPOUND:] synonym: "CEFTIZOXIME" EXACT [ChEMBL:] synonym: "ceftizoximum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1/f/h16,21H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NNULBSISHYWZJU-BHJHJVPYDK" RELATED InChIKey [ChEBI:] synonym: "syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus:] xref: Beilstein:5777502 "Beilstein Registry Number" xref: ChemIDplus:68401-81-0 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: DrugBank:DB01332 "DrugBank" xref: KEGG COMPOUND:68401-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C06890 "KEGG COMPOUND" xref: KEGG DRUG:D07658 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:55498 ! ceftizoxime(1-) [Term] id: CHEBI:55348 name: morphine hydrochloride trihydrate def: "The trihydrate of morphine hydrochloride." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride trihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19NO3.3H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H26ClNO6" RELATED FORMULA [ChEBI:] synonym: "Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO3.ClH.3H2O/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;3*1H2/t10-,11+,13-,16-,17-;;;;/m0..../s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XELXKCKNPPSFNN-BJWPBXOKBY" RELATED InChIKey [ChEBI:] xref: KEGG DRUG:6055-06-7 "CAS Registry Number" xref: KEGG DRUG:D02271 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:55340 ! morphine hydrochloride relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:51177 ! antitussive relationship: has_role CHEBI:55323 ! antidiarrhoeal drug [Term] id: CHEBI:55349 name: deacetyllaurenobiolide def: "A sesquiterpene lactone of the germacranolide group, derived from laurenobiolide by deacetylation." [] synonym: "(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC\\C(C)=C\\[C@H](O)C2C(C1)OC(=O)C2=C" RELATED SMILES [ChEBI:] synonym: "deacetyl laurenobiolide" RELATED [ChEBI:] synonym: "InChI=1/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRDLPOYYWWRSPZ-MCHJIZRYBG" RELATED InChIKey [ChEBI:] xref: Beilstein:6999911 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" is_a: CHEBI:37667 ! sesquiterpene lactone relationship: has_functional_parent CHEBI:6390 ! laurenobiolide [Term] id: CHEBI:55350 name: neurokinin-1 receptor antagonist def: "An antagonist at the neurokinin-1 receptor." [] synonym: "neurokinin-1 receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:55351 name: substance P receptor antagonist def: "An antagonist at the substance P receptor." [] synonym: "substance P receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:55352 name: (R)-atenolol def: "The (R)-enantiomer of atenolol." [] synonym: "(+)-Atenolol" RELATED [ChemIDplus:] synonym: "(R)-(+)-Atenolol" RELATED [ChemIDplus:] synonym: "2-[4-({(2R)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "atenolol" RELATED INN [ChEBI:] synonym: "atenololum" RELATED INN [ChEBI:] synonym: "C14H22N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1/f/h15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=METKIMKYRPQLGS-SFXZWKMZDW" RELATED InChIKey [ChEBI:] xref: Beilstein:4234250 "Beilstein Registry Number" xref: ChemIDplus:56715-13-0 "CAS Registry Number" xref: DrugBank:DB00335 "DrugBank" is_a: CHEBI:2904 ! atenolol [Term] id: CHEBI:55353 name: (2E)-but-2-ene-1,2,3-tricarboxylic acid def: "A tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions." [] synonym: "(2E)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-trans-aconitic acid" RELATED [SUBMITTER:] synonym: "C7H8O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(C(O)=O)=C(\\CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3+/f/h8,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=NUZLRKBHOBPTQV-ULBIPVDUDX" RELATED InChIKey [ChEBI:] synonym: "trans-2-methylaconitic acid" RELATED [SUBMITTER:] xref: Beilstein:2416239 "Beilstein Registry Number" xref: SUBMITTER:14702315 "PubMed citation" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:55354 name: 7-chlorotryptophan def: "A tryptophan derivative having a chloro substituent at the 7-position." [] synonym: "7-chloro-DL-tryptophan" RELATED [ChemIDplus:] synonym: "7-chlorotryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMQFGLHRDFQKNR-YAQRNVERCU" RELATED InChIKey [ChEBI:] synonym: "NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:17409 "Beilstein Registry Number" xref: ChemIDplus:153-97-9 "CAS Registry Number" is_a: CHEBI:27164 ! tryptophan derivative [Term] id: CHEBI:55355 name: 7-chloro-D-tryptophan def: "A D-tryptophan derivative having a chloro substituent at the 7-position." [] synonym: "7-chloro-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMQFGLHRDFQKNR-FWAJJZRJDJ" RELATED InChIKey [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:10168388 "Beilstein Registry Number" xref: Beilstein:5273438 "Beilstein Registry Number" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:47997 ! D-tryptophan derivative is_a: CHEBI:55354 ! 7-chlorotryptophan relationship: is_enantiomer_of CHEBI:47356 ! 7-chloro-L-tryptophan [Term] id: CHEBI:55356 name: (R)-piperazine-2-carboxamide def: "A piperazine-2-carboxamide having (R)-configuration." [] synonym: "(2R)-piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1/f/h6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYCUMKDWMEGMK-IHMMHWCQDF" RELATED InChIKey [ChEBI:] synonym: "NC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:7794124 "Beilstein Registry Number" is_a: CHEBI:46853 ! piperazinecarboxamide relationship: is_enantiomer_of CHEBI:55391 ! (S)-piperazine-2-carboxamide [Term] id: CHEBI:55357 name: (R)-piperazine-2-carboxylic acid def: "A piperazine-2-carboxylic acid having (R)-configuration." [] synonym: "(2R)-piperazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-SGLXVXOJDS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:6384611 "Beilstein Registry Number" is_a: CHEBI:48683 ! piperazinecarboxylic acid relationship: is_conjugate_acid_of CHEBI:55358 ! (R)-piperazine-2-carboxylate relationship: is_enantiomer_of CHEBI:55392 ! (S)-piperazine-2-carboxylic acid [Term] id: CHEBI:55358 name: (R)-piperazine-2-carboxylate def: "The anion of (R)-piperazine-2-carboxylic acid." [] synonym: "(2R)-piperazine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1/fC5H9N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-LAVKFWJYDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:55357 ! (R)-piperazine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:55393 ! (S)-piperazine-2-carboxylate [Term] id: CHEBI:55359 name: (R)-N-tert-butylpiperazine-2-carboxamide def: "An N-tert-butyl substituted piperazine-2-carboxamide having (R)-configuration." [] synonym: "(2R)-N-tert-butylpiperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19N3O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC(=O)[C@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=OEZDMLLCIUSINT-YJHOQVCBDE" RELATED InChIKey [ChEBI:] xref: Beilstein:8203324 "Beilstein Registry Number" is_a: CHEBI:46853 ! piperazinecarboxamide [Term] id: CHEBI:55360 name: beta-alaninamide def: "An amino acid amide compound consisting of propionamide having a 3-amino substituent." [] synonym: "3-Aminopropionamide" RELATED [ChemIDplus:] synonym: "beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanine amide" RELATED [ChemIDplus:] synonym: "C3H8N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/f/h5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RSDOASZYYCOXIB-GLFQYTTQCW" RELATED InChIKey [ChEBI:] synonym: "NCCC(N)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1699520 "Beilstein Registry Number" xref: ChemIDplus:4726-85-6 "CAS Registry Number" xref: Gmelin:773783 "Gmelin Registry Number" is_a: CHEBI:22475 ! amino acid amide [Term] id: CHEBI:55361 name: verlotorin def: "A hydroperoxide sesquiterpene lactone of the germacranolide group." [] synonym: "(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXRHWRRLTANMPL-CVZWCJCVBO" RELATED InChIKey [ChEBI:] synonym: "peroxycostunolide" RELATED [ChEBI:] xref: CiteXplore:6476889 "PubMed citation" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:55362 name: (R)-azelastine def: "The (R)-enantiomer of azelastine." [] synonym: "4-(4-chlorobenzyl)-2-[(4R)-1-methylazepan-4-yl]phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "azelastine" RELATED INN [ChEBI:] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "C22H24ClN3O" RELATED FORMULA [ChEBI:] synonym: "CN1CCC[C@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBUVEWMHONZEQD-GOSISDBHBP" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00972 "DrugBank" is_a: CHEBI:2950 ! azelastine relationship: is_enantiomer_of CHEBI:55363 ! (S)-azelastine [Term] id: CHEBI:55363 name: (S)-azelastine def: "The (S)-enantiomer of azelastine." [] synonym: "4-(4-chlorobenzyl)-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "azelastina" RELATED INN [DrugBank:] synonym: "azelastine" RELATED INN [ChEBI:] synonym: "azelastinum" RELATED INN [DrugBank:] synonym: "C22H24ClN3O" RELATED FORMULA [ChEBI:] synonym: "CN1CCC[C@@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBUVEWMHONZEQD-SFHVURJKBT" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00972 "DrugBank" is_a: CHEBI:2950 ! azelastine relationship: is_enantiomer_of CHEBI:55362 ! (R)-azelastine [Term] id: CHEBI:55364 name: ABA diazonium def: "The diazonium cation corresponding to (p-aminophenyl)arsonic acid (arsanilic acid)." [] synonym: "4-arsonobenzenediazonium" EXACT IUPAC_NAME [IUPAC:] synonym: "ABA diazonium cation" RELATED [ChEBI:] synonym: "C6H6AsN2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5AsN2O3/c8-9-6-3-1-5(2-4-6)7(10,11)12/h1-4H,(H-,10,11,12)/p+1/fC6H6AsN2O3/h10-11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RSIBBCSPEXMNFQ-LGQIGCFBCT" RELATED InChIKey [ChEBI:] synonym: "O[As](O)(=O)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] xref: Beilstein:3668569 "Beilstein Registry Number" xref: CiteXplore:2580007 "PubMed citation" xref: CiteXplore:6454743 "PubMed citation" is_a: CHEBI:33406 ! organoarsenic compound is_a: CHEBI:53507 ! aromatic diazonium ion [Term] id: CHEBI:55365 name: alpha-hexylcinnamaldehyde def: "The alpha-hexylated derivative of cinnamaldehyde." [] synonym: "(2E)-2-benzylideneoctanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Phenylmethylene)octanal" RELATED [ChemIDplus:] synonym: "2-[(E)-benzylidene]octanal" RELATED [ChEBI:] synonym: "2-Benzylideneoctanal" RELATED [ChemIDplus:] synonym: "2-Hexyl-3-phenyl-2-propenal" RELATED [ChemIDplus:] synonym: "2-Hexylcinnamaldehyde" RELATED [ChEBI:] synonym: "alpha-Hexyl-beta-phenylacrolein" RELATED [ChemIDplus:] synonym: "alpha-Hexylcinnamaldehyde" EXACT [ChemIDplus:] synonym: "alpha-hexylcinnamic aldehyde" RELATED [ChEBI:] synonym: "alpha-Hexylcinnamic aldehyde" RELATED [ChemIDplus:] synonym: "alpha-Hexylcinnamyl aldehyde" RELATED [ChemIDplus:] synonym: "alpha-n-Hexyl-beta-phenylacrolein" RELATED [ChemIDplus:] synonym: "C15H20O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C(C=O)=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Hexyl cinnamic aldehyde" RELATED [ChemIDplus:] synonym: "InChI=1/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+" RELATED InChI [ChEBI:] synonym: "InChIKey=GUUHFMWKWLOQMM-NTCAYCPXBH" RELATED InChIKey [ChEBI:] xref: Beilstein:2502968 "Beilstein Registry Number" xref: ChemIDplus:101-86-0 "CAS Registry Number" xref: CiteXplore:16456532 "PubMed citation" is_a: CHEBI:23245 ! cinnamaldehydes [Term] id: CHEBI:55366 name: ribonucleotide residue def: "A submolecule consisting of a nucleobase bound at the glycosidic nitrogen to a ribose ring that has a free valence at an oxygen atom and is bound to a phosphate group at the O5' atom, the ribose ring, and the phosphorus atom and two oxygen atoms from the phosphate group." [] synonym: "ribonucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50319 ! nucleotide residue [Term] id: CHEBI:55367 name: deoxyribonucleotide residue def: "A submolecule consisting of a nucleobase bound at the glycosidic nitrogen to a 2'-deoxyribose ring that has a free valence at an oxygen atom and is bound to a phosphate group at the O5' atom, the 2'-deoxyribose ring, and the phosphorus atom and two oxygen atoms from the phosphate group." [] synonym: "deoxyribonucleotide residues" RELATED [ChEBI:] is_a: CHEBI:50319 ! nucleotide residue [Term] id: CHEBI:55368 name: mechlorethamine hydrochloride def: "The hydrochloride salt of mechlorethamine." [] synonym: "1,5-Dichloro-3-methyl-3-azapentane hydrochloride" RELATED [ChemIDplus:] synonym: "2,2'-Dichloro-N-methyldiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" RELATED [ChemIDplus:] synonym: "beta,beta'-Dichlorodiethyl-N-methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Bis(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "C5H12Cl3N" RELATED FORMULA [ChEBI:] synonym: "Chloramin" RELATED [ChemIDplus:] synonym: "Chlorethamine" RELATED [ChemIDplus:] synonym: "Chlormethine hydrochloride" RELATED [ChemIDplus:] synonym: "Chlormethinum" RELATED [ChemIDplus:] synonym: "Cl.CN(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "Di(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Dichloromethyldiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "HN2 hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=QZIQJVCYUQZDIR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Mechlorethamine chloridrate" RELATED [ChemIDplus:] synonym: "Mechlorethamine HCl" RELATED [ChemIDplus:] synonym: "Methyl-bis(beta-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "Methylbis(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "Methyldi(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "Methyldi(beta-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "Mustin hydrochloride" RELATED [ChemIDplus:] synonym: "Mustine hydrochloride" RELATED [ChemIDplus:] synonym: "N,N-Bis(2-chloraethyl)methylamin-hydrochlorid" RELATED [ChemIDplus:] synonym: "N,N-Bis(2-chloroethyl)methylamine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methyl-2,2'-dichlorodiethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methyl-bis-beta-chlorethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methyl-di-2-chloroethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Methylbis(2-chloroethyl)amine hydrochloride" RELATED [ChemIDplus:] synonym: "N-Mustard" RELATED [ChemIDplus:] synonym: "Nitrogen mustard hydrochloride" RELATED [ChemIDplus:] synonym: "Nitrogranulogen hydrochloride" RELATED [ChemIDplus:] synonym: "Stickstofflost" RELATED [ChemIDplus:] synonym: "Stickstofflost-ebewe" RELATED [ChemIDplus:] xref: Beilstein:3670938 "Beilstein Registry Number" xref: ChemIDplus:55-86-7 "CAS Registry Number" xref: CiteXplore:911169 "PubMed citation" xref: DrugBank:DB00888 "DrugBank" xref: KEGG DRUG:D04872 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:28925 ! mechlorethamine relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:55369 name: ifosfamides def: "Compounds containing an ifosfamide skeleton." [] synonym: "isosfamides" RELATED [ChEBI:] is_a: CHEBI:37598 ! nitrogen mustard [Term] id: CHEBI:55370 name: imidazolidinone def: "An imidazolidine containing one or more oxo groups." [] synonym: "imidazolidinones" RELATED [ChEBI:] is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38261 ! imidazolidines [Term] id: CHEBI:55371 name: isoquinolinone def: "An isoquinoline containing one or more oxo groups." [] synonym: "isoquinolinones" RELATED [ChEBI:] is_a: CHEBI:24922 ! isoquinolines [Term] id: CHEBI:55372 name: isobenzofuranone def: "A 2-benzofuran containing one or more oxo groups." [] synonym: "isobenzofuranones" RELATED [ChEBI:] is_a: CHEBI:35259 ! benzofurans [Term] id: CHEBI:55373 name: isoxazoles alt_id: CHEBI:46813 def: "Oxazoles in which the N and O atoms are adjacent." [] synonym: "1,2-oxazoles" RELATED [ChEBI:] synonym: "isoxazoles" EXACT [ChEBI:] is_a: CHEBI:35790 ! oxazole [Term] id: CHEBI:55374 name: oxazolidinone def: "An oxazolidine containing one or more oxo groups." [] synonym: "oxazolidinones" RELATED [ChEBI:] is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:55375 name: isoxazolidinone def: "An oxazolidinone in which the N and O atoms are adjacent." [] synonym: "isoxazolidinones" RELATED [ChEBI:] is_a: CHEBI:55374 ! oxazolidinone [Term] id: CHEBI:55376 name: ferriprotoporphyrin IX def: "A ferriheme in which iron(III) is coordinated to the dicarboxylate dianion of protoporphyrin." [] synonym: "[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]iron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H30FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+3]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+5/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H30N4O4.Fe/q-4;m" RELATED InChI [ChEBI:] synonym: "InChIKey=GOMSCVANULMOGK-JOXXNBRNDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:38574 ! ferriheme [Term] id: CHEBI:55377 name: beta-hematin def: "A dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin." [] synonym: "C68H60Fe2N8O8" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+3]33([O-]C(=O)CCC5=C(C)C7=Cc8c(C)c(C=C)c9C=C%10C(C)=C(C=C)C%11=[N]%10[Fe+3]%10([O-]C(=O)CCc%12c(C)c(=C6)n3c%12=C2)([N]7=C5C=c2c(CCC([O-])=O)c(C)c(=C%11)n%102)n89)n14" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+5/p-8/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;/f2C34H30N4O4.2Fe/q2*-4;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=XSEXPKUJZXXYGD-CRWFNDRNDW" RELATED InChIKey [ChEBI:] synonym: "mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-1kappa(4)N(21),N(22),N(23),N24)dipropanoato(4-)]-mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-2kappa(4)N(21),N(22),N(23),N(24))dipropanoato-1kappaO(4-)]diiron(2+)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38574 ! ferriheme [Term] id: CHEBI:55378 name: ketoimine is_a: CHEBI:33272 ! ketimine [Term] id: CHEBI:55379 name: camphorsulfonic acid def: "A sulfonic acid containing the camphorsulfonate anion." [] synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-CSA" RELATED [ChEBI:] synonym: "2-Oxobornane-10-sulphonic acid" RELATED [ChemIDplus:] synonym: "C10H16O4S" RELATED FORMULA [ChEBI:] synonym: "Camphersulfosaeure" RELATED [ChemIDplus:] synonym: "CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "CSA" RELATED [ChEBI:] synonym: "InChI=1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-XWKXFZRBCF" RELATED InChIKey [ChEBI:] synonym: "Reychler's acid" RELATED [ChemIDplus:] xref: Beilstein:2216194 "Beilstein Registry Number" xref: ChemIDplus:3144-16-9 "CAS Registry Number" is_a: CHEBI:33551 ! organosulfonic acid relationship: has_functional_parent CHEBI:36773 ! camphor relationship: is_conjugate_acid_of CHEBI:55384 ! camphorsulfonate anion [Term] id: CHEBI:55380 name: beta-hydroxy ketone def: "A ketone containing an hydroxy group on the beta-carbon relative to the C=O group." [] synonym: "beta-hydroxy ketones" RELATED [ChEBI:] synonym: "beta-hydroxyketone" RELATED [ChEBI:] synonym: "beta-hydroxyketones" RELATED [ChEBI:] is_a: CHEBI:17087 ! ketone relationship: has_part CHEBI:43176 ! hydroxy group [Term] id: CHEBI:55381 name: diacetone alcohol def: "A beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position." [] synonym: "2-Methyl-2-pentanol-4-one" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2-keto-4-methylpentane" RELATED [ChemIDplus:] synonym: "4-Hydroxy-4-methyl-2-pentanone" RELATED [ChemIDplus:] synonym: "4-hydroxy-4-methylpentan-2-one" RELATED [ChemIDplus:] synonym: "Acetonyldimethylcarbinol" RELATED [ChemIDplus:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "Diacetonalkohol" RELATED [ChemIDplus:] synonym: "Diacetone-alcool" RELATED [ChemIDplus:] synonym: "Diacetonyl alcohol" RELATED [ChemIDplus:] synonym: "Dimethyl acetonyl carbinol" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SWXVUIWOUIDPGS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:1740440 "Beilstein Registry Number" xref: ChemIDplus:123-42-2 "CAS Registry Number" xref: NIST Chemistry WebBook:123-42-2 "CAS Registry Number" is_a: CHEBI:55380 ! beta-hydroxy ketone [Term] id: CHEBI:55382 name: camphorsulfonates def: "Any salt or ester of camphorsulfonic acid." [] is_a: CHEBI:24532 ! organic heterocyclic compound relationship: has_functional_parent CHEBI:55379 ! camphorsulfonic acid [Term] id: CHEBI:553827 name: bambuterol def: "Terbutaline with both of the phenolic hydroxy groups protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline." [] synonym: "(+-)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:] synonym: "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterol" RELATED INN [ChemIDplus:] synonym: "Bambuterol" EXACT [ChEMBL:] synonym: "bambuterolum" RELATED INN [ChemIDplus:] synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ANZXOIAKUNOVQU-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:] synonym: "terbutaline bisdimethylcarbamate" RELATED [ChEBI:] xref: Beilstein:8158052 "Beilstein Registry Number" xref: ChemIDplus:81732-65-2 "CAS Registry Number" xref: DrugBank:DB01408 "DrugBank" xref: KEGG DRUG:81732-65-2 "CAS Registry Number" xref: KEGG DRUG:D07377 "KEGG DRUG" xref: Patent:EP43807 "Patent" xref: Patent:US4419364 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25990 ! phenylethanolamines relationship: has_functional_parent CHEBI:9449 ! terbutaline relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:55383 name: camphorsulfonate ester is_a: CHEBI:55382 ! camphorsulfonates [Term] id: CHEBI:55384 name: camphorsulfonate anion def: "The conjugate base of camphorsulfonic acid." [] synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxobornane-10-sulfonate" RELATED [ChEBI:] synonym: "2-oxobornane-10-sulphonate" RELATED [ChEBI:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/fC10H15O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-PFLCVWEXCC" RELATED InChIKey [ChEBI:] xref: Beilstein:3909522 "Beilstein Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:55379 ! camphorsulfonic acid [Term] id: CHEBI:55385 name: diketide def: "A polyketide compound synthesized from two ketide units. Diketides are derivatives of a 4-carbon skeleton." [] synonym: "diketides" RELATED [ChEBI:] is_a: CHEBI:26188 ! polyketide [Term] id: CHEBI:55386 name: acetylide is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:55387 name: monosodium acetylide def: "The salt formed from the acetylide monoanion and a single sodium cation." [] synonym: "[Na+].C#[C-]" RELATED SMILES [ChEBI:] synonym: "C2HNa" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H.Na/c1-2;/h1H;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFDZETWZUCDYMD-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "sodium ethynide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:1066-26-8 "CAS Registry Number" xref: Gmelin:174471 "Gmelin Registry Number" is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:55386 ! acetylide relationship: has_part CHEBI:55390 ! dicarbide(1-) [Term] id: CHEBI:55388 name: disodium acetylide def: "The salt formed from the acetylide dianion and two sodium cations." [] synonym: "[Na+].[Na+].[C-]#[C-]" RELATED SMILES [ChEBI:] synonym: "C2Na2" RELATED FORMULA [ChEBI:] synonym: "disodium ethynediide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2.2Na/c1-2;;/q-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WAJKHNTVDCZXPH-UHFFFAOYAX" RELATED InChIKey [ChEBI:] xref: Beilstein:3674825 "Beilstein Registry Number" is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:55386 ! acetylide relationship: has_part CHEBI:30081 ! dicarbide(2-) [Term] id: CHEBI:55390 name: dicarbide(1-) def: "The monoanion formed by loss of one proton from acetylene (ethyne)." [] synonym: "C#[C-]" RELATED SMILES [ChEBI:] synonym: "C2(-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H" RELATED FORMULA [ChEBI:] synonym: "ethynide" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H/c1-2/h1H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLRXYTIIKIPJQL-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Gmelin:141178 "Gmelin Registry Number" is_a: CHEBI:38222 ! hydrocarbyl anion [Term] id: CHEBI:55391 name: (S)-piperazine-2-carboxamide def: "A piperazine-2-carboxamide having (S)-configuration." [] synonym: "(2S)-piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1/f/h6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRYCUMKDWMEGMK-GBCUVCIGDL" RELATED InChIKey [ChEBI:] synonym: "NC(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:7288174 "Beilstein Registry Number" is_a: CHEBI:46853 ! piperazinecarboxamide relationship: is_enantiomer_of CHEBI:55356 ! (R)-piperazine-2-carboxamide [Term] id: CHEBI:55392 name: (S)-piperazine-2-carboxylic acid def: "A piperazine-2-carboxylic acid having (S)-configuration." [] synonym: "(2S)-piperazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-PLBDYLFSDD" RELATED InChIKey [ChEBI:] synonym: "OC(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:] xref: Beilstein:7019323 "Beilstein Registry Number" is_a: CHEBI:48683 ! piperazinecarboxylic acid relationship: is_conjugate_acid_of CHEBI:55393 ! (S)-piperazine-2-carboxylate relationship: is_enantiomer_of CHEBI:55357 ! (R)-piperazine-2-carboxylic acid [Term] id: CHEBI:55393 name: (S)-piperazine-2-carboxylate synonym: "[O-]C(=O)[C@@H]1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m0/s1/fC5H9N2O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSSXHAMIXJGYCS-GHTSONGHDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:55392 ! (S)-piperazine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:55358 ! (R)-piperazine-2-carboxylate [Term] id: CHEBI:55394 name: p-nitrophenylphosphocholine alt_id: CHEBI:44449 alt_id: CHEBI:59133 def: "The 4-nitrophenyl ester of choline phosphate." [] synonym: "2-{[hydroxy(4-nitrophenoxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrophenyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrophenylphosphorylcholine" RELATED [ChEBI:] synonym: "C11H18N2O6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1/fC11H18N2O6P/h16H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NAIXASFEPQPICN-RPTPJETHCQ" RELATED InChIKey [ChEBI:] synonym: "nitrophenylphosphocholine" RELATED [ChEBI:] synonym: "nitrophenylphosphorylcholine" RELATED [ChEBI:] synonym: "NPCC" RELATED [ChEBI:] synonym: "NPPC" RELATED [ChEBI:] synonym: "O-(4-nitrophenylphosphoryl)choline" RELATED [ChEBI:] synonym: "p-nitrophenylphosphorylcholine" RELATED [ChEBI:] synonym: "phosphocholine 4-nitrophenyl ester" RELATED [ChEBI:] xref: Beilstein:10362092 "Beilstein Registry Number" xref: CiteXplore:10859335 "PubMed citation" xref: CiteXplore:15267227 "PubMed citation" xref: CiteXplore:6420466 "PubMed citation" xref: CiteXplore:6424547 "PubMed citation" xref: PDB:1DL7 "PDB" is_a: CHEBI:36700 ! phosphocholine relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:55395 name: phosphocholine group def: "The monodehydrogenated form of phosphocholine; the inorganic hapten formed from phosphocholine in hapten-protein conjugates." [] synonym: "C5H14NO4P" RELATED FORMULA [ChEBI:] synonym: "PC" RELATED [ChEBI:] synonym: "PC group" RELATED [ChEBI:] synonym: "phosphocholine" RELATED [ChEBI:] synonym: "phosphocholine group" EXACT [ChEBI:] synonym: "{hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:6420466 "PubMed citation" is_a: CHEBI:33247 ! organic group relationship: is_substituent_group_from CHEBI:18132 ! choline phosphate [Term] id: CHEBI:55396 name: 2-dehydropyranose def: "A ketoaldohexose compound consisting of a pyranose ring with a keto group at the 2-position." [] synonym: "2-dehydropyranoses" RELATED [ChEBI:] is_a: CHEBI:33921 ! ketoaldohexose [Term] id: CHEBI:55397 name: L-alpha-glycerophosphocholine def: "Compound composed of glycerol forming a phosphoester bond between the hydroxy group at position 1 and a phosphocholine group." [] synonym: "(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "alfoscerate de choline" RELATED INN [ChemIDplus:] synonym: "alfoscerato de colina" RELATED INN [ChemIDplus:] synonym: "C8H20NO6P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "choline alfoscerate" RELATED INN [ChemIDplus:] synonym: "Choline glycerophosphate" RELATED [ChemIDplus:] synonym: "cholini alfosceras" RELATED INN [ChemIDplus:] synonym: "Cholini glycerophosphas" RELATED [ChemIDplus:] synonym: "Glicerofosfato de colina" RELATED [ChemIDplus:] synonym: "Glycerophosphate de choline" RELATED [ChemIDplus:] synonym: "Glycerophosphocholine" RELATED [ChemIDplus:] synonym: "Glycerophosphorylcholine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUHOQUVVVLNYQR-MRVPVSSYBR" RELATED InChIKey [ChEBI:] synonym: "L-alpha-Glycerophosphorylcholine" RELATED [ChemIDplus:] synonym: "L-alpha-Glycerylphosphorylcholine" RELATED [ChemIDplus:] synonym: "sn-Glycero-3-phosphocholine" RELATED [ChemIDplus:] xref: Beilstein:6062450 "Beilstein Registry Number" xref: ChemIDplus:28319-77-9 "CAS Registry Number" xref: CiteXplore:6420466 "PubMed citation" is_a: CHEBI:36313 ! glycerophosphocholine [Term] id: CHEBI:55398 name: 2-deoxyribose triphosphate def: "A 2-deoxyribose phosphate bearing a triphosphate substituent at an unspecified position." [] synonym: "2-deoxyribose triphosphates" RELATED [ChEBI:] synonym: "deoxyribose triphosphate" RELATED [ChEBI:] synonym: "deoxyribose triphosphates" RELATED [ChEBI:] is_a: CHEBI:19569 ! 2-deoxyribose phosphate [Term] id: CHEBI:55399 name: L-aminoacyl-L-amino acid def: "An N-acyl-amino acid where the acyl component is an L-aminoacyl group with the amino acid component also having L-configuration." [] synonym: "L-aminoacyl-L-amino acids" RELATED [ChEBI:] is_a: CHEBI:21653 ! N-acyl-amino acid [Term] id: CHEBI:55400 name: 3-dehydropyranose def: "A ketoaldohexose compound consisting of a pyranose ring with a keto group at the 3-position." [] synonym: "3-dehydropyranoses" RELATED [ChEBI:] is_a: CHEBI:33921 ! ketoaldohexose [Term] id: CHEBI:55401 name: (R)-camphorsulfonic acid def: "The R enantiomer of camphorsulfonic acid." [] synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-PUSRDORPDF" RELATED InChIKey [ChEBI:] xref: Beilstein:2809676 "Beilstein Registry Number" is_a: CHEBI:55379 ! camphorsulfonic acid relationship: is_conjugate_acid_of CHEBI:55407 ! (R)-camphorsulfonate relationship: is_enantiomer_of CHEBI:55403 ! (S)-camphorsulfonic acid [Term] id: CHEBI:55402 name: 3-dehydro-D-glucose def: "The 3-dehydro derivative of D-glucose." [] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "D-ribo-hexopyranos-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=APIQNBNBIICCON-KCLVSGOIBG" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:6697013 "Beilstein Registry Number" is_a: CHEBI:55400 ! 3-dehydropyranose [Term] id: CHEBI:55403 name: (S)-camphorsulfonic acid def: "The S enantiomer of camphorsulfonic acid." [] synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-KEHCPJLGDU" RELATED InChIKey [ChEBI:] xref: Beilstein:2809675 "Beilstein Registry Number" is_a: CHEBI:55379 ! camphorsulfonic acid relationship: is_conjugate_acid_of CHEBI:55408 ! (S)-camphorsulfonate relationship: is_enantiomer_of CHEBI:55401 ! (R)-camphorsulfonic acid [Term] id: CHEBI:55404 name: N-acetyl-D-galactosamine 1-phosphate def: "A D-galactosamine 1-phosphate compound having an N-acetyl substituent." [] synonym: "2-acetamido-2-deoxy-1-O-phosphono-D-galactopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-DNHPGMGZDJ" RELATED InChIKey [ChEBI:] xref: Beilstein:10280502 "Beilstein Registry Number" is_a: CHEBI:28207 ! D-galactosamine 1-phosphate [Term] id: CHEBI:55405 name: N-acetyl-beta-D-galactosamine 1-phosphate def: "The beta-anomer of N-acetyl-D-galactosamine 1-phosphate." [] synonym: "2-acetamido-2-deoxy-1-O-phosphono-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8+/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-RVOHVVBZDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:55404 ! N-acetyl-D-galactosamine 1-phosphate [Term] id: CHEBI:55406 name: beta-D-apiofuranosyl-(1->6)-D-glucopyranose def: "A disaccharide compound comprising a D-apiofuranosyl residue joined to D-glucopyranose via a beta-1,6-linkage." [] synonym: "3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->6)-beta-D-glucopyranoe" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9?,10-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MRAAUGYJHQVNBA-SMALESJGBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:11363564 "Beilstein Registry Number" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:55407 name: (R)-camphorsulfonate def: "The R enantiomer of camphorsulfonate." [] synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m1/s1/fC10H15O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-HXTKUNLMDF" RELATED InChIKey [ChEBI:] synonym: "R-camphorsulfonate anion" RELATED [ChEBI:] xref: Beilstein:3909523 "Beilstein Registry Number" is_a: CHEBI:55384 ! camphorsulfonate anion relationship: is_conjugate_base_of CHEBI:55401 ! (R)-camphorsulfonic acid relationship: is_enantiomer_of CHEBI:55408 ! (S)-camphorsulfonate [Term] id: CHEBI:55408 name: (S)-camphorsulfonate def: "The S enantiomer of camphorsulfonate." [] synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15O4S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1/fC10H15O4S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIOPJNTWMNEORI-JHLSRULYDL" RELATED InChIKey [ChEBI:] xref: Beilstein:3653224 "Beilstein Registry Number" is_a: CHEBI:55384 ! camphorsulfonate anion relationship: is_conjugate_base_of CHEBI:55403 ! (S)-camphorsulfonic acid relationship: is_enantiomer_of CHEBI:55407 ! (R)-camphorsulfonate [Term] id: CHEBI:55409 name: 6-iminocyclohexa-2,4-dienone def: "The monoimine of 1,2-benzoquinone." [] synonym: "1,2-Benzoquinone monoimine" RELATED [KEGG COMPOUND:] synonym: "6-iminocyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=PEARLFKWERPXDA-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N=C1C=CC=CC1=O" RELATED SMILES [ChEBI:] xref: Beilstein:1923648 "Beilstein Registry Number" xref: KEGG COMPOUND:C17500 "KEGG COMPOUND" is_a: CHEBI:50193 ! quinone imine relationship: has_functional_parent CHEBI:17253 ! 1,2-benzoquinone [Term] id: CHEBI:55410 name: anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside) def: "An anthocyanidin glucoside having a 6-O-malonylglucosyl residue at the 3-position attached via a beta-linkage." [] synonym: "Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C15540 "KEGG COMPOUND" is_a: CHEBI:22569 ! anthocyanidin glucoside [Term] id: CHEBI:55411 name: N(6)-lactobionoylhexane-1,6-diamine def: "A primary amide formed between lactobionic acid and hexane-1,6-diamine." [] synonym: "(2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexanamide" RELATED [IUPAC:] synonym: "C18H36N2O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H36N2O11/c19-5-3-1-2-4-6-20-17(29)14(27)13(26)16(9(23)7-21)31-18-15(28)12(25)11(24)10(8-22)30-18/h9-16,18,21-28H,1-8,19H2,(H,20,29)/t9-,10-,11+,12+,13-,14-,15-,16-,18+/m1/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYYLHGUCGGKBNS-MUJIVCFMDS" RELATED InChIKey [ChEBI:] synonym: "N(6)-lactobionoyl-1,6-hexanediamine" RELATED [ChEBI:] synonym: "N-(6-aminohexyl)-4-O-beta-D-galactopyranosyl-D-gluconamide" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:4077350 "PubMed citation" is_a: CHEBI:24405 ! glycosylglucose is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:55481 ! lactobionic acid [Term] id: CHEBI:55412 name: N-acyl-L-homoserine def: "The L-enantiomer of N-acylhomoserine." [] synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:] synonym: "N-acyl-L-homoserines" RELATED [ChEBI:] synonym: "N-alkanoyl-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "OCC[C@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C18061 "KEGG COMPOUND" is_a: CHEBI:55414 ! N-acylhomoserine relationship: is_conjugate_acid_of CHEBI:58921 ! N-acyl-L-homoserinate relationship: is_enantiomer_of CHEBI:55415 ! N-acyl-D-homoserine [Term] id: CHEBI:55413 name: 4-methylaminophenol sulfate def: "The sulfate salt of 4-methylaminophenol." [] synonym: "4-(Methylamino)phenol sulfate" RELATED [ChemIDplus:] synonym: "4-(methylamino)phenol sulfate (2:1) (salt)" RELATED [ChEBI:] synonym: "Bis(4-hydroxy-N-methylanilinium) sulphate" RELATED [ChemIDplus:] synonym: "bis[4-(methylamino)phenol] sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N2O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)/f/h;;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVNPWFOVUDMGRP-IPLSSONACP" RELATED InChIKey [ChEBI:] synonym: "Metol" RELATED [ChemIDplus:] synonym: "N-Methyl-p-aminophenol sulfate" RELATED [ChemIDplus:] synonym: "OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Methylaminophenol sulfate" RELATED [ChemIDplus:] synonym: "p-Methylaminophenol sulphate (2:1)" RELATED [ChemIDplus:] synonym: "p-Methylaminophenolsulfate" RELATED [ChemIDplus:] synonym: "Paramethylaminophenol sulfate" RELATED [ChemIDplus:] xref: Beilstein:3919382 "Beilstein Registry Number" xref: ChemIDplus:55-55-0 "CAS Registry Number" xref: CiteXplore:1395635 "PubMed citation" is_a: CHEBI:51337 ! organic sulfate salt relationship: has_functional_parent CHEBI:55416 ! 4-methylaminophenol [Term] id: CHEBI:55414 name: N-acylhomoserine def: "An N-acyl-amino acid consisting of homoserine bearing an unspecified N-acyl substituent." [] synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:] synonym: "N-acylhomoserines" RELATED [ChEBI:] synonym: "N-alkanoylhomoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "OCCC(NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21653 ! N-acyl-amino acid relationship: has_functional_parent CHEBI:30653 ! homoserine relationship: is_conjugate_acid_of CHEBI:58947 ! N-acylhomoserinate [Term] id: CHEBI:55415 name: N-acyl-D-homoserine def: "The D-enantiomer of N-acylhomoserine." [] synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H](CCO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "N-acyl-D-homoserines" RELATED [ChEBI:] synonym: "N-alkanoyl-D-homoserine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:55414 ! N-acylhomoserine relationship: is_enantiomer_of CHEBI:55412 ! N-acyl-L-homoserine [Term] id: CHEBI:55416 name: 4-methylaminophenol def: "The N-methyl derivative of 4-aminophenol." [] synonym: "4-(methylamino)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO" RELATED FORMULA [ChEBI:] synonym: "CNc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFIQGRISGKSVAG-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Metol" RELATED [ChemIDplus:] synonym: "N-Methyl-4-aminophenol" RELATED [ChemIDplus:] synonym: "N-Methyl-p-aminophenol" RELATED [ChemIDplus:] synonym: "n-Methyl-p-aminophenol" RELATED [ChemIDplus:] synonym: "p-(Methylamino)phenol" RELATED [ChemIDplus:] synonym: "p-Methylaminophenol" RELATED [ChemIDplus:] synonym: "Paramethylaminophenol" RELATED [ChemIDplus:] xref: Beilstein:1363740 "Beilstein Registry Number" xref: ChemIDplus:150-75-4 "CAS Registry Number" xref: CiteXplore:9874021 "PubMed citation" xref: Gmelin:694338 "Gmelin Registry Number" is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:17602 ! 4-aminophenol [Term] id: CHEBI:55417 name: maleimides def: "Compounds containing a cyclic dicarboximide skeleton in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure." [] is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:18300 ! maleic acid [Term] id: CHEBI:55418 name: nitroguanosine def: "Any guanosine containing a nitro group." [] synonym: "nitroguanosines" RELATED [ChEBI:] is_a: CHEBI:24458 ! guanosines [Term] id: CHEBI:55419 name: 8-nitroguanosine def: "Guanosine substituted at the purine 8-position by a nitro group." [] synonym: "2-imino-8-nitro-9-(beta-D-ribofuranosyl)-3,9-dihydro-2H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N6O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20)/t2-,4-,5-,8-/m1/s1/f/h14H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KGUOMRFOXYDMAH-OHVVFHDZDA" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:8941597 "Beilstein Registry Number" is_a: CHEBI:55418 ! nitroguanosine [Term] id: CHEBI:5542 name: grayanotoxin I synonym: "(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O" RELATED SMILES [ChEBI:] synonym: "C22H36O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Grayanotoxin I" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXCYBYJXCJWMRY-VGBBEZPXBX" RELATED InChIKey [ChEBI:] xref: Beilstein:2065643 "Beilstein Registry Number" xref: ChemIDplus:4720-09-6 "CAS Registry Number" xref: KEGG COMPOUND:4720-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C09103 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36614 ! grayanotoxane [Term] id: CHEBI:55423 name: O(5')-nitroguanosine synonym: "InChI=1/C10H12N6O7/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(23-9)1-22-16(20)21/h2-3,5-6,9,17-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h14H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDMSKWVGJHQKV-LORQHGITDZ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:55418 ! nitroguanosine [Term] id: CHEBI:55424 name: beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-L-Lys-(D-Ala)2 alt_id: CHEBI:55420 def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage." [] synonym: "C39H66N8O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38?,39+/m1/s1/f/h41-47,59,61H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOINUXSTSJWDMM-AANLUVMKDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:21595 ! N-acetyl-beta-D-glycosaminyl glycopeptide [Term] id: CHEBI:55425 name: salicylaldehyde imines def: "Aldimines in which the the imino group is bonded to the methyl group of o-cresol or a derivative thereof." [] is_a: CHEBI:33271 ! aldimine [Term] id: CHEBI:55426 name: salicylaldehyde imine synonym: "InChI=1/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h1-5,8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPELEZSCHIEMAE-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1C=N" RELATED SMILES [ChEBI:] is_a: CHEBI:55425 ! salicylaldehyde imines [Term] id: CHEBI:55427 name: salicylaldehyde N-tosylimines def: "Salicylaldehyde imines with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom." [] synonym: "N-tosyl salicylaldehyde imines" RELATED [ChEBI:] is_a: CHEBI:55425 ! salicylaldehyde imines [Term] id: CHEBI:55428 name: salicylaldehyde N-tosylimine def: "Salicylaldehyde imine with a tosyl (toluene-p-sulfonyl) group bonded to the imine N atom." [] synonym: "[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "C14H13NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H13NO3S/c1-11-6-8-13(9-7-11)19(17,18)15-10-12-4-2-3-5-14(12)16/h2-10,16H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HTRHOPJRRZCQJM-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "N-[(2-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "salicyl N-tosylimine" RELATED [ChEBI:] xref: Beilstein:2135013 "Beilstein Registry Number" is_a: CHEBI:55427 ! salicylaldehyde N-tosylimines [Term] id: CHEBI:55429 name: cephamycin def: "Any member of the cephamycin sub-group of cephem antibiotics, differing from cephalosporins in possessing a methoxy group at the 7alpha-position of the cephem nucleus, and in being resistant to beta-lactamase." [] synonym: "C10H13NO4SR2" RELATED FORMULA [ChEBI:] synonym: "cephamycins" RELATED [ChEBI:] synonym: "CO[C@]12SCC(C)=C(N1C(=O)[C@H]2C)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1107228 "PubMed citation" is_a: CHEBI:38311 ! cephem [Term] id: CHEBI:55430 name: 1-O-hexadecyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine def: "A 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine where the alkyl group is specified as hexadecyl." [] synonym: "(7R,13Z,16Z,19Z,22Z)-7-[(hexadecyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphaoctacosa-13,16,19,22-tetraen-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H83NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/p+1/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1/fC44H83NO7P/h47H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DUUSFCFZBREELS-GVKUCAPJDO" RELATED InChIKey [ChEBI:] xref: Beilstein:7242477 "Beilstein Registry Number" xref: ChemIDplus:86288-11-1 "CAS Registry Number" is_a: CHEBI:28894 ! 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:55432 name: 2,3-didehydropyranose def: "A ketoaldohexose compound consisting of a pyranose ring with keto groups at the 2- and 3-positions." [] synonym: "2,3-didehydropyranoses" RELATED [ChEBI:] synonym: "C5O3R6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33921 ! ketoaldohexose [Term] id: CHEBI:55433 name: 2,3-didehydro-D-glucose def: "The 2,3-didehydro derivative of D-glucose." [] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "D-erythro-hexopyranose-2,3-diulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,6-8,11H,1H2/t2-,3-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWTWYYQIKNSYOA-BBUMDICEBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)C(=O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8053948 "Beilstein Registry Number" is_a: CHEBI:55432 ! 2,3-didehydropyranose [Term] id: CHEBI:55434 name: (2S,3R)-3-hydroxy-2-methylpentanoic acid def: "A diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively; a methyl-branched hydroxy fatty acid." [] synonym: "(2S,3R)-2-methyl-3-hydroxypentanoic acid" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxy-2-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxy-2-methylvaleric acid" RELATED [ChEBI:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](O)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NVIHALDXJWGLFD-BFTNZYFMDU" RELATED InChIKey [ChEBI:] xref: Beilstein:5241195 "Beilstein Registry Number" is_a: CHEBI:24654 ! hydroxy fatty acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid is_a: CHEBI:55385 ! diketide [Term] id: CHEBI:55435 name: beta-L-aspartyl-L-arginine def: "A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group." [] synonym: "C10H19N5O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1/f/h12,14-15,17,19H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QCGCETFHYOEVAI-GDPNKOEIDB" RELATED InChIKey [ChEBI:] synonym: "L-beta-aspartyl-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:2510818 "Beilstein Registry Number" is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:55436 name: 2-arylethylamine def: "A primary amine of general formula RCH2CH2NH2 where R represents an aryl moiety." [] synonym: "2-arylethylamines" RELATED [ChEBI:] synonym: "NCC[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:32877 ! primary amine [Term] id: CHEBI:55437 name: 2-demethylmenaquinol def: "A polyprenylnaphthohydroquinone compound having a polyprenyl substituent of unspecified chain-length at the 2-position." [] synonym: "2-demethylmenaquinols" RELATED [ChEBI:] synonym: "C15H16O2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9,16-17H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCAWOWBPYYYZPZ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] is_a: CHEBI:26253 ! polyprenylhydroquinone [Term] id: CHEBI:55438 name: Ile(5)-angiotensin II (1-7) def: "An angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro." [] synonym: "8-Des-phe-angiotensin II" RELATED [ChemIDplus:] synonym: "Angiotensin (1-7)" RELATED [KEGG COMPOUND:] synonym: "Angiotensin I (1-7)" RELATED [ChemIDplus:] synonym: "Angiotensin II (1-7)" RELATED [ChemIDplus:] synonym: "Angiotensin II (1-7) heptapeptide" RELATED [ChemIDplus:] synonym: "C41H62N12O11" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1/f/h43,46-52,55,63H,44H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PVHLMTREZMEJCG-PWEUIZCGDY" RELATED InChIKey [ChEBI:] synonym: "L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-proline" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8753045 "Beilstein Registry Number" xref: ChemIDplus:39386-80-6 "CAS Registry Number" xref: ChemIDplus:51833-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C15850 "KEGG COMPOUND" is_a: CHEBI:48433 ! angiotensin relationship: has_role CHEBI:35620 ! vasodilator agent [Term] id: CHEBI:55439 name: N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl group def: "An N-acetyl-D-glucosaminyl group having beta-configuration at its point of attachment and an N-acetyl-beta-D-galactosaminyl residue attached at the 4-position via a beta-linkage." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] synonym: "N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl groups" RELATED [ChEBI:] is_a: CHEBI:55471 ! N-acetyl-beta-D-glucosaminyl group [Term] id: CHEBI:55440 name: amoxicilloyl-benzylamine def: "Amide formed between amoxicillin and benzylamine." [] synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "AXO-BA" RELATED [ChEBI:] synonym: "C23H28N4O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H28N4O5S/c1-23(2)18(22(31)32)27-21(33-23)17(20(30)25-12-13-6-4-3-5-7-13)26-19(29)16(24)14-8-10-15(28)11-9-14/h3-11,16-18,21,27-28H,12,24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18+,21-/m1/s1/f/h25-26,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=LIPVPDPMVISMIH-WWFZMBTGDE" RELATED InChIKey [ChEBI:] xref: CiteXplore:7544181 "PubMed citation" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid relationship: has_part CHEBI:53705 ! amoxicilloyl group [Term] id: CHEBI:55441 name: 6-aminopenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of 6-aminopenicillanic acid." [] synonym: "(2R)-2-amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "6-aminopenicilloyl" RELATED [ChEBI:] synonym: "C8H13N2O3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:16705 ! 6-aminopenicillanic acid [Term] id: CHEBI:55442 name: 6-aminopenicilloyl-benzylamine def: "Amide formed between 6-aminopenicillanic acid and benzylamine." [] synonym: "(2R,4S)-2-[(1R)-1-amino-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" RELATED [ChEBI:] synonym: "6-APA-BA" RELATED [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C15H21N3O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H21N3O3S/c1-15(2)11(14(20)21)18-13(22-15)10(16)12(19)17-8-9-6-4-3-5-7-9/h3-7,10-11,13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t10-,11+,13-/m1/s1/f/h17,20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUFDDZSZUMPADR-GGXIRGCDDT" RELATED InChIKey [ChEBI:] xref: CiteXplore:7544181 "PubMed citation" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid relationship: has_part CHEBI:55441 ! 6-aminopenicilloyl group [Term] id: CHEBI:55443 name: N-(p-hydroxyphenyl)glycine def: "A compound comprising a glycine core with a 4-hydroxyphenyl substituent, and used as a photographic developing agent." [] synonym: "4-(Carboxymethylamino)phenol" RELATED [ChemIDplus:] synonym: "C8H9NO3" RELATED FORMULA [ChEBI:] synonym: "D,L-(4-hydroxyphenyl)glycine" RELATED [ChEBI:] synonym: "Glycin" RELATED [ChemIDplus:] synonym: "Hydroxyphenyl glycine" RELATED [ChemIDplus:] synonym: "InChI=1/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=WRUZLCLJULHLEY-WXRBYKJCCB" RELATED InChIKey [ChEBI:] synonym: "N-(4-hydroxyphenyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-4-hydroxyphenylglycine" RELATED [ChEBI:] synonym: "N-p-hydroxyphenylglycine" RELATED [ChEBI:] synonym: "N-PHPG" RELATED [ChEBI:] synonym: "NPHPG" RELATED [ChEBI:] synonym: "OC(=O)CNc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "p-Hydroxyanilinoacetic acid" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenyl glycine" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenylaminoacetic acid" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenylglycine" RELATED [ChemIDplus:] synonym: "Photoglycine" RELATED [ChemIDplus:] synonym: "PHPG" RELATED [ChEBI:] xref: Beilstein:2096195 "Beilstein Registry Number" xref: ChemIDplus:122-87-2 "CAS Registry Number" xref: CiteXplore:14687482 "PubMed citation" xref: CiteXplore:7544181 "PubMed citation" xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:28829 ! aminophenol relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:55444 name: 2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid def: "1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure." [] synonym: "2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CC1NC(C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=MQQSPQRNCBFBSG-BGGKNDAXCZ" RELATED InChIKey [ChEBI:] synonym: "THYAZ" RELATED [ChEBI:] synonym: "thyazolidine" RELATED [ChEBI:] synonym: "THZ" RELATED [ChEBI:] synonym: "trimethylthiazolidin-4-carboxilic acid" RELATED [ChEBI:] synonym: "trimethylthiazolidin-4-carboxylic acid" RELATED [ChEBI:] xref: Beilstein:124512 "Beilstein Registry Number" xref: ChemIDplus:18455-58-8 "CAS Registry Number" xref: CiteXplore:7544181 "PubMed citation" xref: CiteXplore:7589115 "PubMed citation" xref: CiteXplore:9130572 "PubMed citation" is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35622 ! thiazolidines [Term] id: CHEBI:554446 name: cephapirin alt_id: CHEBI:3544 alt_id: CHEBI:417548 alt_id: CHEBI:582793 alt_id: CHEBI:602846 def: "A cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms." [] synonym: "(6R,7R)-3-(acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEBI:] synonym: "(6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C17H17N3O6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "cefapirin" RELATED INN [ChemIDplus:] synonym: "cefapirina" RELATED INN [DrugBank:] synonym: "cefapirine" RELATED INN [DrugBank:] synonym: "cefapirinum" RELATED INN [DrugBank:] synonym: "Cefaprin" RELATED [DrugBank:] synonym: "Cephapirine" RELATED [DrugBank:] synonym: "CEPR" RELATED [KEGG DRUG:] synonym: "InChI=1/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1/f/h19,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLLWWBDSUHNEB-ULQZQHJVDW" RELATED InChIKey [ChEBI:] xref: Beilstein:4031996 "Beilstein Registry Number" xref: ChemIDplus:21593-23-7 "CAS Registry Number" xref: CiteXplore:2083978 "PubMed citation" xref: DrugBank:DB01139 "DrugBank" xref: KEGG COMPOUND:21593-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C06896 "KEGG COMPOUND" xref: KEGG DRUG:D07636 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:59217 ! cephapirin(1-) [Term] id: CHEBI:55445 name: vinylferrocene def: "Ferrocene substituted on one of the cyclopentadienyl rings by a vinyl group." [] synonym: "C12H12Fe" RELATED FORMULA [ChEBI:] synonym: "C=CC12C3C4C5C1[Fe]23451234C5C1C2C3C45" RELATED SMILES [ChEBI:] synonym: "ethenylferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H7.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h2-6H,1H2;1-5H;" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPVTGDQYVLJHU-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1271-51-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1271-51-8 "CAS Registry Number" is_a: CHEBI:51005 ! ferrocenes relationship: has_part CHEBI:37603 ! vinyl group [Term] id: CHEBI:55446 name: 6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid def: "A polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen." [] synonym: "6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O14S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/t11-,17+,19-,20-/m0/s1/f/h28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADXDKVCSBABQQD-MIVLFGBGDT" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "PjCHO" RELATED [ChEBI:] synonym: "PjCHO acid" RELATED [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33840 ! gulonic acids relationship: is_conjugate_acid_of CHEBI:55447 ! 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate [Term] id: CHEBI:55447 name: 6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate def: "The conjugate base of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid." [] synonym: "6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19O14S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/p-1/t11-,17+,19-,20-/m0/s1/fC21H19O14S/h30H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADXDKVCSBABQQD-LZFZOBCADI" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "PjCHO" RELATED [ChEBI:] synonym: "PjCHO anion" RELATED [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33864 ! gulonates relationship: is_conjugate_base_of CHEBI:55446 ! 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid [Term] id: CHEBI:55448 name: 2-[1-(\{5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl}oxy)-2-oxoethoxy]-3-oxopropanoate def: "A compound comprising a 2-(5-hydroxy-4-oxo-4H-chromen-3-yl)phenyl sulfate core with a 9-1-(1-carboxy-2-oxoethoxy)-2-oxoethanolate substituent; a product of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid oxidation." [] synonym: "2-[1-({5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl}oxy)-2-oxoethoxy]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12O13S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H14O13S/c21-7-15(20(25)26)32-16(8-22)31-14-6-5-13-17(19(14)24)18(23)11(9-30-13)10-3-1-2-4-12(10)33-34(27,28)29/h1-9,15-16,24H,(H,25,26)(H,27,28,29)/p-2/fC20H12O13S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CHOWFGWAUBWXGR-CGTCLBFICM" RELATED InChIKey [ChEBI:] synonym: "NaIO4-treated PjCHO" RELATED [ChEBI:] synonym: "Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12" RELATED SMILES [ChEBI:] synonym: "sodium periodate-treated PjCHO" RELATED [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:55449 name: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid def: "The product of desulfonating 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid." [] synonym: "6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aryl sufatase-treated PjCHO" RELATED [ChEBI:] synonym: "aryl sufatase-treated PjCHO (acid)" RELATED [ChEBI:] synonym: "C21H20O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/t12-,17+,19-,20-/m0/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=UEEJTESQJBYIKX-NOAPXVDADW" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33840 ! gulonic acids relationship: is_conjugate_acid_of CHEBI:55450 ! 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate [Term] id: CHEBI:55450 name: 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate def: "The conjugate base of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid." [] synonym: "(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-{[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "aryl sufatase-treated PjCHO" RELATED [ChEBI:] synonym: "aryl sufatase-treated PjCHO (anion)" RELATED [ChEBI:] synonym: "C21H19O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/p-1/t12-,17+,19-,20-/m0/s1/fC21H19O11/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEEJTESQJBYIKX-UVIFWPSWDW" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:33864 ! gulonates relationship: is_conjugate_base_of CHEBI:55449 ! 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid [Term] id: CHEBI:55451 name: lipoyl-AMP def: "A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups." [] synonym: "5'-O-[{[5-(1,2-dithiolan-3-yl)pentanoyl]oxy}(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26N5O8PS2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1/f/h27H,19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QWEGOCJRZOKSOE-KOIUXMGGDS" RELATED InChIKey [ChEBI:] synonym: "Lipoyl-AMP" EXACT [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:72564 "Beilstein Registry Number" xref: KEGG COMPOUND:C16238 "KEGG COMPOUND" is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate relationship: has_functional_parent CHEBI:16027 ! AMP relationship: has_functional_parent CHEBI:16494 ! lipoic acid [Term] id: CHEBI:55452 name: genistin 4',6''-disulfate(2-) def: "The conjugate base of genistin 4',6''-disulfate." [] synonym: "4-{5-hydroxy-4-oxo-7-[(6-O-sulfonato-b-D-glucopyranosyl)oxy]-4H-chromen-3-yl}phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H18O16S2" RELATED FORMULA [ChEBI:] synonym: "genistin 4',6''-disulfate" RELATED [ChEBI:] synonym: "InChI=1/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/p-2/t15-,18-,19+,20-,21-/m1/s1/fC21H18O16S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VGZJAQZQOABSPV-YFXNMXJLDV" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:27514 ! genistein 7-O-beta-D-glucoside relationship: is_conjugate_base_of CHEBI:55457 ! genistin 4',6''-disulfate [Term] id: CHEBI:55453 name: genistein 4',7-disulfate(2-) def: "The conjugate base of genistein 4',7-disulfate." [] synonym: "4-[5-hydroxy-4-oxo-7-(sulfonatooxy)-4H-chromen-3-yl]phenyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8O11S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)/p-2/fC15H8O11S2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIWNCXQGSYSVIR-XBZNIUGJCE" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12" RELATED SMILES [ChEBI:] is_a: CHEBI:33543 ! sulfonate relationship: is_conjugate_base_of CHEBI:55454 ! genistein 4',7-disulfate [Term] id: CHEBI:55454 name: genistein 4',7-disulfate def: "A bisulfonated derivative of genistein." [] synonym: "4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O11S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)/f/h18,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=OIWNCXQGSYSVIR-VUEOKQGPCL" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12" RELATED SMILES [ChEBI:] is_a: CHEBI:37839 ! heterocyclyl sulfate relationship: has_functional_parent CHEBI:28088 ! genistein relationship: is_conjugate_acid_of CHEBI:55453 ! genistein 4',7-disulfate(2-) [Term] id: CHEBI:55455 name: delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside def: "An anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups." [] synonym: "3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H31O17" RELATED FORMULA [ChEBI:] synonym: "Delphin" RELATED [ChEBI:] synonym: "Delphinidin 3,5-diglucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O17/h30-33H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XCTGXGVGJYACEI-JCTYBTMUDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3839910 "Beilstein Registry Number" xref: CiteXplore:12857844 "PubMed citation" xref: KEGG COMPOUND:C16312 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:28436 ! delphinidin [Term] id: CHEBI:55456 name: delphinidin 3,3',5-tri-O-glucoside def: "An anthocyanin cation consisting of delphinidin with three beta-D-glucosyl residues attached to the 3-, 3'- and 5-hydroxy groups." [] synonym: "C33H41O22" RELATED FORMULA [ChEBI:] synonym: "Delphinidin 3,5,3'-triglucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1/fC33H41O22/h37-39H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YDAVXGXZAIUFTB-ALSVHZHVDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5373533 "Beilstein Registry Number" xref: CiteXplore:12857844 "PubMed citation" xref: KEGG COMPOUND:C16314 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:35218 ! anthocyanin cation relationship: has_functional_parent CHEBI:28436 ! delphinidin [Term] id: CHEBI:55457 name: genistin 4',6''-disulfate def: "A bisulfonated derivative of genistin." [] synonym: "4-{5-hydroxy-4-oxo-7-[(6-O-sulfo-b-D-glucopyranosyl)oxy]-4H-chromen-3-yl}phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O16S2" RELATED FORMULA [ChEBI:] synonym: "genistin 4',6''-disulfate" EXACT [ChEBI:] synonym: "InChI=1/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/t15-,18-,19+,20-,21-/m1/s1/f/h27,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGZJAQZQOABSPV-ILPHBJSBDB" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:10741415 "PubMed citation" is_a: CHEBI:22798 ! beta-D-glucoside relationship: is_conjugate_acid_of CHEBI:55452 ! genistin 4',6''-disulfate(2-) [Term] id: CHEBI:55458 name: 1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide def: "A pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position." [] synonym: "1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide" EXACT [KEGG COMPOUND:] synonym: "1-(beta-D-ribofuranosyl)-1,4-dihydropyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MAKBMGXNXXXBFE-GCCNYBAGDW" RELATED InChIKey [ChEBI:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Reduced nicotinamide riboside" RELATED [KEGG COMPOUND:] xref: Beilstein:487793 "Beilstein Registry Number" xref: KEGG COMPOUND:C15497 "KEGG COMPOUND" is_a: CHEBI:47896 ! pyridine nucleoside is_a: CHEBI:50075 ! dihydropyridine [Term] id: CHEBI:55459 name: sulbenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of sulbenicillin." [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[phenyl(sulfo)acetyl]amino}acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19N2O7S2" RELATED FORMULA [ChEBI:] synonym: "SBPO" RELATED [ChEBI:] synonym: "sulbenicilloyl" RELATED [ChEBI:] xref: CiteXplore:7275823 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:9322 ! sulbenicillin [Term] id: CHEBI:55460 name: trimellityl group def: "An acyl group derived from trimellitic acid by the removal of a hydroxy substituent from the carboxy group at C-4." [] synonym: "3,4-dicarboxybenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H5O5" RELATED FORMULA [ChEBI:] synonym: "TM" RELATED [ChEBI:] xref: CiteXplore:3805548 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:166055 ! trimellitic acid [Term] id: CHEBI:55461 name: methylhexahydrophthalic anhydride def: "The cyclic anhydride of methylhexahydrophthalic acid." [] synonym: "3a-methylhexahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O3" RELATED FORMULA [ChEBI:] synonym: "CC12CCCCC1C(=O)OC2=O" RELATED SMILES [ChEBI:] synonym: "hexahydromethyl-1,3-isobenzofurandione" RELATED [ChemIDplus:] synonym: "InChI=1/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VYKXQOYUCMREIS-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "methyl-1,2-cyclohexanedicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "MHHPA" RELATED [ChEBI:] xref: ChemIDplus:25550-51-0 "CAS Registry Number" xref: CiteXplore:1789402 "PubMed citation" xref: CiteXplore:9348723 "PubMed citation" is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride is_a: CHEBI:47022 ! tetrahydrofurandione [Term] id: CHEBI:55462 name: 3,4-didehydropyranose def: "A ketoaldohexose compound consisting of a pyranose ring with keto groups at the 3- and 4-positions." [] synonym: "3,4-didehydropyranoses" RELATED [ChEBI:] synonym: "C5O3R6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33921 ! ketoaldohexose [Term] id: CHEBI:55463 name: 3,4-didehydro-D-glucose def: "The 3,4-didehydro derivative of D-glucose." [] synonym: "C6H8O6" RELATED FORMULA [ChEBI:] synonym: "D-erythro-hexopyranose-3,4-diulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2,5-7,10-11H,1H2/t2-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGABAAMYLIYGDU-OBHZEMDXBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)C(=O)C1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:55462 ! 3,4-didehydropyranose [Term] id: CHEBI:55464 name: 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone def: "A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and an isoflavon-7-yl moiety at the anomeric position." [] synonym: "7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavones" RELATED [ChEBI:] synonym: "C11H19O10R" RELATED FORMULA [ChEBI:] is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:18220 ! isoflavone [Term] id: CHEBI:55465 name: 7-hydroxyisoflavones def: "A hydroxyisoflavone compound having a hydroxy group at the 7-position." [] is_a: CHEBI:38755 ! hydroxyisoflavone [Term] id: CHEBI:55466 name: methyltetrahydrophthalic anhydride def: "The cyclic anhydride of methyltetrahydrophthalic acid." [] synonym: "1,2,3,6-Tetrahydromethylphthalic anhydride" RELATED [ChemIDplus:] synonym: "3a,4,7,7a-tetrahydromethyl-1,3-isobenzofurandione" RELATED [ChemIDplus:] synonym: "3a-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "CC12CC=CCC1C(=O)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SOOZEQGBHHIHEF-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Methyl tetrahydrophthalic anhydride" RELATED [ChemIDplus:] synonym: "MTHPA" RELATED [ChEBI:] xref: Beilstein:82583 "Beilstein Registry Number" xref: CiteXplore:1789402 "PubMed citation" xref: CiteXplore:9348723 "PubMed citation" is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride is_a: CHEBI:47022 ! tetrahydrofurandione [Term] id: CHEBI:55467 name: dalpatein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside def: "A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions." [] synonym: "6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H32O16" RELATED FORMULA [ChEBI:] synonym: "COc1cc2OCOc2cc1-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H32O16/c1-37-15-5-19-18(41-11-42-19)3-12(15)14-8-39-16-6-20(17(38-2)4-13(16)22(14)32)43-27-25(24(34)23(33)21(7-30)44-27)45-28-26(35)29(36,9-31)10-40-28/h3-6,8,21,23-28,30-31,33-36H,7,9-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28+,29-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJLPKVDNSOPLGF-MIKDDSNXBP" RELATED InChIKey [ChEBI:] is_a: CHEBI:55464 ! 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone [Term] id: CHEBI:55468 name: carbenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of carbenicillin." [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[carboxy(phenyl)acetyl]amino}acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N2O6S" RELATED FORMULA [ChEBI:] synonym: "carbenicilloyl" RELATED [ChEBI:] xref: CiteXplore:7503403 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:3393 ! carbenicillin [Term] id: CHEBI:55469 name: N-acetyl-2-arylethylamine def: "An acetamide compound of general formula RCH2CH2NHC(=O)CH3 where R represents an aryl moiety." [] synonym: "C4H8NOR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCC[*]" RELATED SMILES [ChEBI:] synonym: "N-acetyl-2-arylethylamines" RELATED [ChEBI:] xref: KEGG COMPOUND:C15535 "KEGG COMPOUND" is_a: CHEBI:22160 ! acetamides [Term] id: CHEBI:55470 name: amoxicilloyl-butylamine def: "An amide formed between amoxicillin and butylamine." [] synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC" RELATED SMILES [ChEBI:] synonym: "AX-BA" RELATED [ChEBI:] synonym: "C20H30N4O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30N4O5S/c1-4-5-10-22-17(27)14(18-24-15(19(28)29)20(2,3)30-18)23-16(26)13(21)11-6-8-12(25)9-7-11/h6-9,13-15,18,24-25H,4-5,10,21H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t13-,14-,15+,18-/m1/s1/f/h22-23,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHISHHBVUCCUJC-XUVCIWFIDP" RELATED InChIKey [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid relationship: has_functional_parent CHEBI:2676 ! amoxicillin [Term] id: CHEBI:55471 name: N-acetyl-beta-D-glucosaminyl group def: "An N-acetyl-D-glucosaminyl group having beta-configuration at its point of attachment." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "N-acetyl-beta-D-glucosaminyl groups" RELATED [ChEBI:] is_a: CHEBI:21524 ! N-acetyl-D-glucosaminyl group [Term] id: CHEBI:55472 name: benzylpenicilloyl-butylamine def: "An amide formed between benzylpenicillin and butylamine." [] synonym: "(2R,4S)-2-{(1R)-2-(butylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCCC" RELATED SMILES [ChEBI:] synonym: "benzylpenicilloyl butylamine" RELATED [ChEBI:] synonym: "BPO-BA" RELATED [ChEBI:] synonym: "BPO-butylamine" RELATED [ChEBI:] synonym: "C20H29N3O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H29N3O4S/c1-4-5-11-21-17(25)15(18-23-16(19(26)27)20(2,3)28-18)22-14(24)12-13-9-7-6-8-10-13/h6-10,15-16,18,23H,4-5,11-12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,18-/m1/s1/f/h21-22,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=QRLSGQYOHPQEPE-BOCDOMFRDB" RELATED InChIKey [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid relationship: has_functional_parent CHEBI:18208 ! benzylpenicillin [Term] id: CHEBI:55473 name: ampicilloyl-butylamine def: "An amide formed between ampicillin and butylamine." [] synonym: "(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)NCCCC" RELATED SMILES [ChEBI:] synonym: "Amp-BA" RELATED [ChEBI:] synonym: "AMP-BA" RELATED [ChEBI:] synonym: "AMP-butylamine" RELATED [ChEBI:] synonym: "ampicilloyl butylamine" RELATED [ChEBI:] synonym: "C20H30N4O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30N4O4S/c1-4-5-11-22-17(26)14(18-24-15(19(27)28)20(2,3)29-18)23-16(25)13(21)12-9-7-6-8-10-12/h6-10,13-15,18,24H,4-5,11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15+,18-/m1/s1/f/h22-23,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEUIOQHUFBVJFK-PFRJIRFMDN" RELATED InChIKey [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid relationship: has_functional_parent CHEBI:28971 ! ampicillin relationship: has_part CHEBI:53704 ! ampicilloyl group [Term] id: CHEBI:55474 name: N-acyl-L-homoserine lactone def: "A homoserine lactone having L-configuration and an unspecified N-acyl substituent." [] synonym: "(3R)-3-alkanmido-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[*]C(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "C5H6NO3R" RELATED FORMULA [ChEBI:] synonym: "N-acyl-L-homoserine lactones" RELATED [ChEBI:] xref: KEGG COMPOUND:C18049 "KEGG COMPOUND" is_a: CHEBI:17289 ! homoserine lactone [Term] id: CHEBI:55475 name: 6-aminopenicilloyl-butylamine def: "An amide formed between 6-aminopenicillin and butylamine." [] synonym: "(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-aminopenicilloyl butylamine" RELATED [ChEBI:] synonym: "6APA-BA" RELATED [ChEBI:] synonym: "6APA-butylamine" RELATED [ChEBI:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC" RELATED SMILES [ChEBI:] synonym: "C12H23N3O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1/f/h14,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FJEOKGAUBIDOBJ-BBOAWFFTDR" RELATED InChIKey [ChEBI:] xref: CiteXplore:7716788 "PubMed citation" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid relationship: has_functional_parent CHEBI:16705 ! 6-aminopenicillanic acid [Term] id: CHEBI:55477 name: N-phenylglycine def: "A glycine carrying an N-phenyl substituent." [] synonym: "Anilinoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C8H9NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NPKSPKHJBVJUKB-KZFATGLACI" RELATED InChIKey [ChEBI:] synonym: "N-phenylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "NPG" RELATED [ChEBI:] synonym: "OC(=O)CNc1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:509838 "Beilstein Registry Number" xref: ChemIDplus:103-01-5 "CAS Registry Number" xref: CiteXplore:7716788 "PubMed citation" xref: Gmelin:27527 "Gmelin Registry Number" xref: NIST Chemistry WebBook:103-01-5 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:55478 name: beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2 def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage." [] synonym: "C43H71N9O23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42?,43+/m1/s1/f/h45-52,65,67,69H" RELATED InChI [ChEBI:] synonym: "InChIKey=UURVLNBFAKAOHX-KZJRUUKYDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:21595 ! N-acetyl-beta-D-glycosaminyl glycopeptide [Term] id: CHEBI:55479 name: cis-3-hydroxy-L-proline def: "The (3R)-cis-diastereomer of 3-hydroxy-L-proline." [] synonym: "(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "(3R)-3-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJBUEDPLEOHJGE-FJFIVYRMDN" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CCN[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:471958 "Beilstein Registry Number" is_a: CHEBI:20056 ! 3-hydroxy-L-proline [Term] id: CHEBI:55480 name: 6-formamidopenicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of 6-formamidopenicillanic acid." [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-formamidoacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@H](C(C)=O)[C@]1([H])N[C@@H](C(O)=O)C(C)(C)S1" RELATED SMILES [ChEBI:] synonym: "C10H16N2O4S" RELATED FORMULA [ChEBI:] synonym: "FPO" RELATED [ChEBI:] xref: CiteXplore:7275823 "PubMed citation" is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:554805 name: N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide alt_id: CHEBI:44684 alt_id: CHEBI:572330 is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48438 ! pyrimidinecarboxamide [Term] id: CHEBI:55481 name: lactobionic acid def: "A disaccharide formed between beta-Dgalactose and D-gluconic acid." [] synonym: "4-(beta-D-Galactosido)-D-gluconic acid" RELATED [ChemIDplus:] synonym: "4-O-beta-D-galactopyranosyl-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYTUSYBCFIZPBE-PVQGEDNDDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:96-82-2 "CAS Registry Number" is_a: CHEBI:24405 ! glycosylglucose relationship: has_functional_parent CHEBI:17716 ! lactose relationship: has_role CHEBI:22586 ! antioxidant [Term] id: CHEBI:55482 name: 4-(2-nitrobutyl)morpholine def: "Morpholine substituted at nitrogen by a 2-nitrobutyl group." [] synonym: "4-(2-nitrobutyl)-morpholine" RELATED [ChEBI:] synonym: "4-(2-nitrobutyl)morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:] synonym: "CCC(CN1CCOCC1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-2-8(10(11)12)7-9-3-5-13-6-4-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GQHVWDKJTDUZRP-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N-(2-Nitrobutyl)morpholine" RELATED [ChemIDplus:] xref: Beilstein:149001 "Beilstein Registry Number" xref: ChemIDplus:2224-44-4 "CAS Registry Number" xref: CiteXplore:8930473 "PubMed citation" is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:55483 name: 4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine def: "A bismorpholine compound consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane." [] synonym: "4,4'-(2-Ethyl-2-nitrotrimethylene)dimorpholine" RELATED [ChemIDplus:] synonym: "4,4'-(ethyl-2-nitro-1,3-propanediyl)-bis morpholine" RELATED [ChEBI:] synonym: "4,4'-(ethyl-2-nitro-1,3-propanediyl)bismorpholine" RELATED [ChemIDplus:] synonym: "4-[2-(morpholin-4-ylmethyl)-2-nitrobutyl]morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H25N3O4" RELATED FORMULA [ChEBI:] synonym: "CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25N3O4/c1-2-13(16(17)18,11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h2-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XPGDDCOXMUFUCB-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1854-23-5 "CAS Registry Number" xref: CiteXplore:8930473 "PubMed citation" is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:38785 ! morpholines [Term] id: CHEBI:55484 name: alpha-phenylglycine alt_id: CHEBI:316276 def: "An amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine." [] synonym: "2-Amino-2-phenylacetic acid" RELATED [ChemIDplus:] synonym: "2-Phenylglycine" RELATED [ChemIDplus:] synonym: "alpha-amino-alpha-Toluic acid" RELATED [ChemIDplus:] synonym: "alpha-Aminobenzeneacetic acid" RELATED [ChemIDplus:] synonym: "alpha-Aminophenylacetic acid" RELATED [ChemIDplus:] synonym: "Amino(phenyl)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Amino-phenyl-acetic acid" RELATED [ChEMBL:] synonym: "C8H9NO2" RELATED FORMULA [ChEBI:] synonym: "DL-2-phenylglycine" RELATED [NIST Chemistry WebBook:] synonym: "DL-alpha-phenylglycine" RELATED [NIST Chemistry WebBook:] synonym: "DL-phenylglycine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGUNAGUHMKGQNY-KZFATGLACB" RELATED InChIKey [ChEBI:] synonym: "NC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:608018 "Beilstein Registry Number" xref: ChemIDplus:2835-06-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2835-06-5 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:55485 name: dermatan 6'-sulfate def: "A mucopolysaccharide consisting of dermatan with sulfate substituents at the 6'-position of the N-acetylgalactosamines." [] synonym: "(C14H21NO14S)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C15558 "KEGG COMPOUND" is_a: CHEBI:35722 ! glycosaminoglycan sulfate is_a: CHEBI:37395 ! mucopolysaccharide relationship: has_functional_parent CHEBI:4439 ! dermatan [Term] id: CHEBI:55486 name: carumonam def: "An N-sulfonated monobactam antibiotic." [] synonym: "({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N6O10S2" RELATED FORMULA [ChEBI:] synonym: "carumonam" RELATED INN [ChemIDplus:] synonym: "carumonamum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1/f/h16,19,24H,13-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMOJFJSJSIGLV-NGILJTRWDH" RELATED InChIKey [ChEBI:] synonym: "NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:5786139 "Beilstein Registry Number" xref: ChemIDplus:87638-04-8 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG DRUG:D01560 "KEGG DRUG" xref: Patent:EP93376 "Patent" xref: Patent:US4572801 "Patent" is_a: CHEBI:50695 ! monobactam relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:55492 ! carumonam(1-) [Term] id: CHEBI:55487 name: dihydrofuro-7-O-methylluteone def: "A 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone." [] synonym: "8-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-9H-furo[2,3-f]chromen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O7/c1-21(2,25)17-7-12-15(26-3)8-16-18(20(12)28-17)19(24)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-23,25H,7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGZBAODZZJPSGQ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] is_a: CHEBI:38756 ! methoxyisoflavone relationship: has_functional_parent CHEBI:27917 ! luteone [Term] id: CHEBI:55488 name: cefuzonam def: "A second generation cephalosporin antibiotic." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H15N7O5S4" RELATED FORMULA [ChEBI:] synonym: "cefuzonam" RELATED INN [ChemIDplus:] synonym: "cefuzoname" RELATED [ChemIDplus:] synonym: "cefuzonamum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1/f/h20,26H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CXHKZHZLDMQGFF-RAYXOWBRDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:6030288 "Beilstein Registry Number" xref: ChemIDplus:82219-78-1 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: KEGG DRUG:82219-78-1 "CAS Registry Number" xref: KEGG DRUG:D03432 "KEGG DRUG" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:55494 ! cefuzonam(1-) [Term] id: CHEBI:55489 name: flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside] def: "A flavanone 7-O-beta-D-glucoside having a beta-L-rhamnosyl residue attached at the 2-position of the glucose ring." [] synonym: "C12H21O10R" RELATED FORMULA [ChEBI:] synonym: "flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]s" RELATED [ChEBI:] is_a: CHEBI:13637 ! flavanone 7-O-beta-D-glucoside [Term] id: CHEBI:55490 name: cefmenoxime def: "A third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position." [] synonym: "(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-((1-methyl-1H-5-tetraazolylthio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure" RELATED [ChemIDplus:] synonym: "(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (IUPAC)" RELATED [DrugBank:] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H17N9O5S3" RELATED FORMULA [ChEBI:] synonym: "cefmenoxima" RELATED INN [ChemIDplus:] synonym: "cefmenoxime" RELATED INN [ChemIDplus:] synonym: "cefmenoximum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1/f/h19,28H,17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HJJDBAOLQAWBMH-LBKJQUFLDN" RELATED InChIKey [ChEBI:] xref: Beilstein:5787828 "Beilstein Registry Number" xref: ChemIDplus:65085-01-0 "CAS Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: DrugBank:65085-01-0 "CAS Registry Number" xref: DrugBank:DB00267 "DrugBank" xref: KEGG COMPOUND:C13206 "KEGG COMPOUND" xref: KEGG DRUG:D01739 "KEGG DRUG" xref: Patent:DE2713272 "Patent" xref: Patent:US4476122 "Patent" is_a: CHEBI:23066 ! cephalosporin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:55509 ! cefmenoxime(1-) [Term] id: CHEBI:55491 name: glycerol 1-phosphodiester def: "A monoester of glycerophosphoric acid where R is an organyl group." [] synonym: "C3H8O6PR" RELATED FORMULA [ChEBI:] synonym: "glycerol 1-phosphodiesters" RELATED [ChEBI:] synonym: "glycerol-1-phosphodiester" RELATED [ChEBI:] synonym: "glycerol-1-phosphodiesters" RELATED [ChEBI:] synonym: "glycerophosphodiester" RELATED [ChEBI:] synonym: "glycerophosphodiesters" RELATED [ChEBI:] synonym: "OCC(O)COP(O)(=O)O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:14336 ! glycerol 1-phosphate [Term] id: CHEBI:55492 name: carumonam(1-) def: "The anion formed by deprotonating carumonam at the carboxyl proton." [] synonym: "({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13N6O10S2" RELATED FORMULA [ChEBI:] synonym: "carumonam anion" RELATED [ChEBI:] synonym: "InChI=1/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-1/b17-7-/t5-,8+/m1/s1/fC12H13N6O10S2/h16,24H,13-14H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UIMOJFJSJSIGLV-PXTDDOHJDD" RELATED InChIKey [ChEBI:] synonym: "NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:55486 ! carumonam [Term] id: CHEBI:55493 name: 1-O-acylglycerophosphoethanolamine def: "A glycerophosphoethanolamine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment." [] synonym: "1-O-acylglycerophosphoethanolamines" RELATED [ChEBI:] synonym: "C6H13NO7PR" RELATED FORMULA [ChEBI:] synonym: "lysophosphatidylethanolamine" RELATED [ChEBI:] synonym: "NCCOP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:55494 name: cefuzonam(1-) def: "The anion formed by deprotonating cefuzonam at the carboxyl oxygen." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H14N7O5S4" RELATED FORMULA [ChEBI:] synonym: "cefuzonam anion" RELATED [ChEBI:] synonym: "InChI=1/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/b21-9-/t10-,14-/m1/s1/fC16H14N7O5S4/h20H,17H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXHKZHZLDMQGFF-FCKDTVLFDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:55488 ! cefuzonam [Term] id: CHEBI:55496 name: coerulignone def: "A dimeric cyclic ketone arising from enzymic oxidation of 2,6-dimethoxyphenol." [] synonym: "3,3',5,5'-tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',5,5'-Tetramethoxy-4,4'-diphenoquinone" RELATED [NIST Chemistry WebBook:] synonym: "C16H16O6" RELATED FORMULA [ChEBI:] synonym: "Cerulignone" RELATED [ChEBI:] synonym: "COC1=CC(C=C(OC)C1=O)=C1C=C(OC)C(=O)C(OC)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16O6/c1-19-11-5-9(6-12(20-2)15(11)17)10-7-13(21-3)16(18)14(8-10)22-4/h5-8H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WASNBVDBYSQBPH-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:1890068 "Beilstein Registry Number" xref: ChemIDplus:493-74-3 "CAS Registry Number" xref: NIST Chemistry WebBook:493-74-3 "CAS Registry Number" is_a: CHEBI:3992 ! cyclic ketone [Term] id: CHEBI:55497 name: litreol def: "A derivative of catechol carrying a pentadecenyl substituent at position 3." [] synonym: "(Z)-3-(10-Pentadecenyl)-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3-(Pentadec-10-enyl)catechol" RELATED [ChemIDplus:] synonym: "3-[(10Z)-pentadec-10-en-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,15,17-18,22-23H,2-4,7-14,16H2,1H3/b6-5-" RELATED InChI [ChEBI:] synonym: "InChIKey=WXZPKABXYFJVLD-WAYWQWQTBV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:83532-37-0 "CAS Registry Number" xref: CiteXplore:19007765 "PubMed citation" xref: CiteXplore:9831807 "PubMed citation" is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:55498 name: ceftizoxime(1-) def: "The carboxylate anion of ceftizoxime." [] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C13H12N5O5S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1/fC13H12N5O5S2/h16H,14H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNULBSISHYWZJU-ZMUVIJRGDP" RELATED InChIKey [ChEBI:] xref: Beilstein:8449783 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:553473 ! ceftizoxime [Term] id: CHEBI:55499 name: 2-dehydro-D-galactopyranose def: "The 2-dehydro derivative of D-galactose." [] synonym: "2-dehydro-D-galactose" RELATED [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "D-lyxo-hexopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3+,4+,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYWIDDXZIOQEQU-XDJBDKDSBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)C(=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8111751 "Beilstein Registry Number" is_a: CHEBI:55396 ! 2-dehydropyranose [Term] id: CHEBI:5550 name: guaiazulene def: "A sesquiterpene that has formula C15H18." [] synonym: "1,4-dimethyl-7-(1-methylethyl)azulene" RELATED [ChemIDplus:] synonym: "1,4-dimethyl-7-(propan-2-yl)azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dimethyl-7-isopropylazulene" RELATED [KEGG COMPOUND:] synonym: "3,8-dimethyl-5-(2-propyl)azulene" RELATED [ChemIDplus:] synonym: "7-isopropyl-1,4-dimethylazulene" RELATED [IUPAC:] synonym: "C15H18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)c2ccc(C)c2c1" RELATED SMILES [ChEBI:] synonym: "Guaiazulene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FWKQNCXZGNBPFD-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1365001 "Beilstein Registry Number" xref: ChemIDplus:489-84-9 "CAS Registry Number" xref: KEGG COMPOUND:489-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C09675 "KEGG COMPOUND" xref: NIST Chemistry WebBook:489-84-9 "CAS Registry Number" is_a: CHEBI:35189 ! sesquiterpene relationship: has_parent_hydride CHEBI:36524 ! guaiane [Term] id: CHEBI:55501 name: 4-methoxyphenylacetic acid def: "A phenylacetic acid molecule carrying a 4-methoxy substituent, used as an intermediate for pharmaceuticals and other organic synthesis." [] synonym: "(4-Methoxyphenyl)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "(4-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(p-Anisyl)acetic acid" RELATED [ChemIDplus:] synonym: "4-Methoxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "benzeneacetic acid" RELATED [ChEBI:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "Homoanisic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NRPFNQUDKRYCNX-KZFATGLACK" RELATED InChIKey [ChEBI:] synonym: "MOPA" RELATED [NIST Chemistry WebBook:] synonym: "p-methoxy-alpha-toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-Methoxyphenylacetic acid" RELATED [ChemIDplus:] xref: Beilstein:1101737 "Beilstein Registry Number" xref: ChemIDplus:104-01-8 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: CiteXplore:8911701 "PubMed citation" xref: Gmelin:2758047 "Gmelin Registry Number" xref: NIST Chemistry WebBook:104-01-8 "CAS Registry Number" is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33287 ! fertilizer [Term] id: CHEBI:55502 name: 2-amino-4-hydroxypyrimidine alt_id: CHEBI:48118 def: "Compound comprising a pyrimidine core with amino and hydroxy substituents at positions 2 and 4, respectively." [] synonym: "2-Amino-4-oxypyrimidine" RELATED [ChemIDplus:] synonym: "2-Amino-4-pyrimdinol" RELATED [ChemIDplus:] synonym: "2-Amino-4-pyrimidone" RELATED [ChemIDplus:] synonym: "2-aminopyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)/f/h8H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQCZBXHVTFVIFE-FLQWSKDECY" RELATED InChIKey [ChEBI:] synonym: "Isocytosine" RELATED [ChemIDplus:] synonym: "Nc1nccc(O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:606424 "Beilstein Registry Number" xref: ChemIDplus:108-53-2 "CAS Registry Number" xref: CiteXplore:8911701 "PubMed citation" xref: Gmelin:1827635 "Gmelin Registry Number" is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:55503 name: 3,4-dimethoxybenzyl group def: "A benzylic group having methoxy substituents at the 3- and 4-positions on the phenyl ring." [] synonym: "C9H11O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:8911701 "PubMed citation" is_a: CHEBI:33452 ! benzylic group [Term] id: CHEBI:55504 name: carbacephem def: "Any member of a group of synthetic antibiotics, similar to cephems but with carbon substituted for the sulfur; all possessing an acylated amine functionality at C-6 and (S,R) stereochemistry at C-6 and C-7." [] synonym: "[H][C@]12CCC(C)=C(N1C(=O)[C@@]2([H])NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C11H14N2O4R2" RELATED FORMULA [ChEBI:] synonym: "carbacephalosporin" RELATED [ChEBI:] synonym: "carbacephalosporins" RELATED [ChEBI:] synonym: "carbacephems" RELATED [ChEBI:] xref: CiteXplore:9257735 "PubMed citation" is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:55505 name: 1,2-benzisothiazole def: "A benzothiazole consisting of a benzene ring fused to an isothiazole." [] synonym: "1,2-benzisothiazoles" RELATED [ChEBI:] is_a: CHEBI:37947 ! benzothiazoles [Term] id: CHEBI:55506 name: oxacephem def: "Any member of the oxacephem sub-group of cephem antibiotics, in which the thiaazabicyclo moiety of the cephalosporins is replaced by an oxaazabicyclo moiety; and where R3 is -H or -OCH3." [] synonym: "C10H13NO4R3" RELATED FORMULA [ChEBI:] synonym: "CC1=C(N2C(OC1)C([*])([*])C2=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "oxacephalosporin" RELATED [ChEBI:] synonym: "oxacephalosporins" RELATED [ChEBI:] synonym: "oxacephems" RELATED [ChEBI:] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:55507 name: methyl alpha-D-galactopyranoside def: "An alpha-D-galactopyranoside having a methyl substituent at the anomeric position." [] synonym: "alpha-methyl D-galactopyranoside" RELATED [ChEBI:] synonym: "alpha-methyl D-galactoside" RELATED [ChEBI:] synonym: "alpha-methylgalactoside" RELATED [ChEBI:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVAGTYPODGVJG-PZRMXXKTBV" RELATED InChIKey [ChEBI:] synonym: "methyl alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:81570 "Beilstein Registry Number" xref: ChemIDplus:3396-99-4 "CAS Registry Number" xref: CiteXplore:3290105 "PubMed citation" xref: Gmelin:408560 "Gmelin Registry Number" is_a: CHEBI:46953 ! alpha-D-galactoside [Term] id: CHEBI:55508 name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl group def: "An organyl group consisting of a phenyl ring having methoxy substituents at the 2- and 3-position and a (2,4-diaminopyrimidin-5-yl)methyl group at the 5-position." [] synonym: "2,4-diamino-5-(3',4'-dimethoxybenzyl)pyrimidine group" RELATED [ChEBI:] synonym: "C13H15N4O2" RELATED FORMULA [ChEBI:] xref: CiteXplore:8911701 "PubMed citation" is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:55509 name: cefmenoxime(1-) def: "The anion of cefmenoxime." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2,3-didehydropenam-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N9O5S3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/p-1/b21-8-/t9-,13-/m1/s1/fC16H16N9O5S3/h19H,17H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HJJDBAOLQAWBMH-PSFQYLCTDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:55490 ! cefmenoxime [Term] id: CHEBI:55511 name: 3-keto-alpha,alpha-trehalose def: "A keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position." [] synonym: "3-Ketotrehalose" RELATED [ChemIDplus:] synonym: "3-Oxotrehalose" RELATED [ChemIDplus:] synonym: "alpha-D-ribo-hexopyranosyl-3-ulose alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-7,9-17,19-20H,1-2H2/t3-,4-,5-,6-,7+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RWDAEQLSLJPBCR-RMHOUTLUBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: ChemIDplus:24885-76-5 "CAS Registry Number" is_a: CHEBI:24407 ! glycosyl glycoside is_a: CHEBI:24957 ! keto-disaccharide [Term] id: CHEBI:55512 name: erlose def: "A trisaccharide consisting of sucrose having an alpha-D-glucopyranosyl residue attached at the 4-position of the glucose ring." [] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "Glucosylsucrose" RELATED [ChemIDplus:] synonym: "InChI=1/C18H32O16/c19-1-5-8(23)10(25)12(27)16(30-5)32-14-7(3-21)31-17(13(28)11(14)26)34-18(4-22)15(29)9(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FVVCFHXLWDDRHG-KKNDGLDKBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Sucrosylglucose" RELATED [ChemIDplus:] xref: Beilstein:1443467 "Beilstein Registry Number" xref: ChemIDplus:13101-54-7 "CAS Registry Number" xref: KEGG GLYCAN:G00517 "KEGG GLYCAN" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:55513 name: 2-deoxy-D-ribofuranose 5-phosphate def: "The furanose form of 2-deoxy-D-ribose 5-phosphate." [] synonym: "2-deoxy-5-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KKZFLSZAWCYPOC-JOPBQDFYDE" RELATED InChIKey [ChEBI:] synonym: "OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: Beilstein:2505577 "Beilstein Registry Number" is_a: CHEBI:16132 ! 2-deoxy-D-ribose 5-phosphate relationship: has_functional_parent CHEBI:16988 ! D-ribose [Term] id: CHEBI:55514 name: laminaritriose def: "A trisaccharide consisting of three beta-(1->3)-linked D-glucopyranose units with undefined stereochemistry at the reducing end." [] synonym: "beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17+,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBTMGCOVALSLOR-OGEYSLCJBH" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1443471 "Beilstein Registry Number" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:55515 name: N-acetyltryptamine def: "A tryptamine compound having an acetyl substituent attached to the side-chain amino function." [] synonym: "C12H14N2O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NVUGEQAEQJTCIX-NDKGDYFDCX" RELATED InChIKey [ChEBI:] synonym: "N-[2-(1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:170780 "Beilstein Registry Number" xref: ChemIDplus:1016-47-3 "CAS Registry Number" xref: Gmelin:143632 "Gmelin Registry Number" is_a: CHEBI:22160 ! acetamides relationship: has_functional_parent CHEBI:16765 ! tryptamine [Term] id: CHEBI:55517 name: trichothecene def: "Any one of a large family of chemically related mycotoxins with a structure based on a sesquiterpene skeleton. The most important structural features causing the biological activities of trichothecenes are a 12,13-epoxy ring, the presence of hydroxy or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain." [] synonym: "[H][C@]12O[C@]3([H])[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C1(C[*])C([*])C([*])C(C)=C2" RELATED SMILES [ChEBI:] synonym: "trichothecenes" RELATED [ChEBI:] is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:55518 name: butanilicaine def: "A local amide anaesthetic (amide caine) in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond." [] synonym: "2-(Butylamino)-6'-chloro-o-acetoluidide" RELATED [ChemIDplus:] synonym: "2-(Butylamino)-N-(2-chloro-6-methylphenyl)acetamide" RELATED [NIST Chemistry WebBook:] synonym: "2-Butylamino-6'-chloro-o-acetotoluidide" RELATED [ChemIDplus:] synonym: "Butacetoluide" RELATED [NIST Chemistry WebBook:] synonym: "butanilicaina" RELATED INN [ChemIDplus:] synonym: "butanilicaine" RELATED INN [ChemIDplus:] synonym: "butanilicainum" RELATED INN [ChemIDplus:] synonym: "C13H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "CCCCNCC(=O)Nc1c(C)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=VWYQKFLLGRBICZ-WYUMXYHSCQ" RELATED InChIKey [ChEBI:] synonym: "N(2)-butyl-N-(2-chloro-6-methylphenyl)glycinamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2653485 "Beilstein Registry Number" xref: ChemIDplus:3785-21-5 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG DRUG:D07284 "KEGG DRUG" xref: NIST Chemistry WebBook:3785-21-5 "CAS Registry Number" is_a: CHEBI:22475 ! amino acid amide relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:55519 name: 3-(5-benzyloxyindol-3-yl)pyruvic acid def: "A pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position." [] synonym: "3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEYDEWBSPTABU-PKSOQXRJCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" RELATED SMILES [ChEBI:] xref: Beilstein:437194 "Beilstein Registry Number" is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:55520 ! 3-(5-benzyloxyindol-3-yl)pyruvate [Term] id: CHEBI:5552 name: guaiol alt_id: CHEBI:477969 def: "A guaiane sesquiterpenoid that has formula C15H26O." [] synonym: "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol" RELATED [IUPAC:] synonym: "[3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "champaca camphor" RELATED [ChemIDplus:] synonym: "champacol" RELATED [ChemIDplus:] synonym: "guai-1(5)-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "guaiac alcohol" RELATED [ChemIDplus:] synonym: "Guaiol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TWVJWDMOZJXUID-SDDRHHMPBW" RELATED InChIKey [ChEBI:] xref: Beilstein:2047993 "Beilstein Registry Number" xref: ChemIDplus:489-86-1 "CAS Registry Number" xref: KEGG COMPOUND:489-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C09676 "KEGG COMPOUND" xref: NIST Chemistry WebBook:489-86-1 "CAS Registry Number" is_a: CHEBI:36744 ! guaiane sesquiterpenoid [Term] id: CHEBI:55520 name: 3-(5-benzyloxyindol-3-yl)pyruvate def: "The anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid." [] synonym: "3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" RELATED SMILES [ChEBI:] synonym: "C18H14NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)/p-1/fC18H14NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBEYDEWBSPTABU-ZQKBJFNNCY" RELATED InChIKey [ChEBI:] is_a: CHEBI:38468 ! indol-3-yl carboxylic acid anion relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: is_conjugate_base_of CHEBI:55519 ! 3-(5-benzyloxyindol-3-yl)pyruvic acid [Term] id: CHEBI:55521 name: 3-fluoropyruvic acid def: "A pyruvic acid derivative having a 3-fluoro substituent." [] synonym: "3-fluoro-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluoro-2-oxopropanoic acid" RELATED [ChemIDplus:] synonym: "3-Fluoropyruvate" RELATED [ChemIDplus:] synonym: "C3H3FO3" RELATED FORMULA [ChEBI:] synonym: "Fluoropyruvic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXABZTLXNODUTD-BRMMOCHJCX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)CF" RELATED SMILES [ChEBI:] xref: Beilstein:1746780 "Beilstein Registry Number" xref: ChemIDplus:433-48-7 "CAS Registry Number" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:55522 ! 3-fluoropyruvate [Term] id: CHEBI:55522 name: 3-fluoropyruvate def: "The anion of 3-fluoropyruvic acid." [] synonym: "[O-]C(=O)C(=O)CF" RELATED SMILES [ChEBI:] synonym: "C3H2FO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1/fC3H2FO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXABZTLXNODUTD-IGUBYZQRCG" RELATED InChIKey [ChEBI:] xref: Beilstein:4858545 "Beilstein Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: is_conjugate_base_of CHEBI:55521 ! 3-fluoropyruvic acid [Term] id: CHEBI:55523 name: 2-oxononanoic acid def: "A nine-carbon straight-chain 2-oxo monocarboxylic acid." [] synonym: "2-oxononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHDOPXQMNJDYDK-WXRBYKJCCF" RELATED InChIKey [ChEBI:] xref: Beilstein:636253 "Beilstein Registry Number" xref: ChEBI:13139-94-1 "CAS Registry Number" xref: ChEBI:LMFA01060022 "LIPID MAPS instance" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:29019 ! nonanoic acid relationship: is_conjugate_acid_of CHEBI:55525 ! 2-oxononanoate [Term] id: CHEBI:55524 name: monoethylglycinexylidide hydrochloride def: "The hydrochloride salt of monoethylglycinexylidide." [] synonym: "C12H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CCNCC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O.ClH/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3;/h5-7,13H,4,8H2,1-3H3,(H,14,15);1H/f/h14H;" RELATED InChI [ChEBI:] synonym: "InChIKey=KPXFVVHMUVBVGI-DVBYPIBECP" RELATED InChIKey [ChEBI:] synonym: "MEGX" RELATED [ChEBI:] synonym: "MEGX hydrochloride" RELATED [ChEBI:] synonym: "N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3727115 "Beilstein Registry Number" xref: CiteXplore:9989796 "PubMed citation" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:222828 ! monoethylglycinexylidide [Term] id: CHEBI:55525 name: 2-oxononanoate def: "The anion of 2-oxononanoic acid." [] synonym: "2-oxononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1/fC9H15O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SHDOPXQMNJDYDK-SFWFMKJACM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:32361 ! nonanoate relationship: is_conjugate_base_of CHEBI:55523 ! 2-oxononanoic acid [Term] id: CHEBI:55526 name: 4-(hydroxymethylphosphinyl)-2-oxobutyric acid def: "A butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position." [] synonym: "4-(hydroxymethylphosphinyl)-2-oxobutanoic acid" RELATED [ChEBI:] synonym: "4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O5P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YJTNHDYMQPHXFO-AUDIXQRPCU" RELATED InChIKey [ChEBI:] xref: Beilstein:4307693 "Beilstein Registry Number" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:55527 ! 4-(hydroxymethylphosphinyl)-2-oxobutyrate [Term] id: CHEBI:55527 name: 4-(hydroxymethylphosphinyl)-2-oxobutyrate def: "The carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid." [] synonym: "4-(hydroxymethylphosphinyl)-2-oxobutanoate" RELATED [ChEBI:] synonym: "4-[hydroxy(methyl)phosphoryl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/p-1/fC5H8O5P/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YJTNHDYMQPHXFO-ZPLWJPQLCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:55526 ! 4-(hydroxymethylphosphinyl)-2-oxobutyric acid [Term] id: CHEBI:55528 name: (R)-indole-3-lactic acid def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position." [] synonym: "(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-PSHKNSREDE" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:6634488 "Beilstein Registry Number" is_a: CHEBI:17893 ! (2R)-2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:16881 ! 1H-indole relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:55529 ! (R)-indole-3-lactate [Term] id: CHEBI:55529 name: (R)-indole-3-lactate def: "The conjugate base of (R)-indole-3-lactic acid." [] synonym: "(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1/fC11H10NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGILAAMKEQUXLS-TUXPCXFSDP" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:55528 ! (R)-indole-3-lactic acid [Term] id: CHEBI:55530 name: (R)-3-(5-benzyloxyindol-3-yl)lactic acid def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position." [] synonym: "(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/t17-/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WUWWQOPSMGVQAG-GAJRFISSDX" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:17893 ! (2R)-2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:16881 ! 1H-indole relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:55531 ! (R)-3-(5-benzyloxyindol-3-yl)lactate [Term] id: CHEBI:55531 name: (R)-3-(5-benzyloxyindol-3-yl)lactate def: "The conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid." [] synonym: "(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/p-1/t17-/m1/s1/fC18H16NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WUWWQOPSMGVQAG-CJZVUDGSDK" RELATED InChIKey [ChEBI:] synonym: "O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:55530 ! (R)-3-(5-benzyloxyindol-3-yl)lactic acid [Term] id: CHEBI:55532 name: (S)-3-fluorolactic acid def: "A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position." [] synonym: "(2S)-3-fluoro-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5FO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UYIAUFVPRSSBGY-QKGSACKDDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CF)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:4857799 "Beilstein Registry Number" is_a: CHEBI:17375 ! (2S)-2-hydroxy monocarboxylic acid is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:55533 ! (S)-3-fluorolactate [Term] id: CHEBI:55533 name: (S)-3-fluorolactate def: "The conjugate base of (S)-3-fluorolactic acid." [] synonym: "(2S)-3-fluoro-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4FO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1/fC3H4FO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYIAUFVPRSSBGY-UOGYSUAIDV" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CF)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:55532 ! (S)-3-fluorolactic acid [Term] id: CHEBI:55534 name: (R)-2-hydroxy-4-methylpentanoic acid def: "A valeric acid derivative having an (R)-hydroxy substituent at the 2-position and a methyl substituent at the 4-position." [] synonym: "(2R)-2-hydroxy-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxy-4-methylvaleric acid" RELATED [ChEBI:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=LVRFTAZAXQPQHI-SCXRMYBXDH" RELATED InChIKey [ChEBI:] xref: Beilstein:1721731 "Beilstein Registry Number" is_a: CHEBI:17893 ! (2R)-2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:55535 ! (R)-2-hydroxy-4-methylpentanoate [Term] id: CHEBI:55535 name: (R)-2-hydroxy-4-methylpentanoate def: "The anion of (R)-2-hydroxy-4-methylpentanoic acid." [] synonym: "(2R)-2-hydroxy-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxy-4-methylvalerate" RELATED [ChEBI:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1/fC6H11O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVRFTAZAXQPQHI-RDSOOUOYDF" RELATED InChIKey [ChEBI:] xref: Beilstein:5245806 "Beilstein Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:55534 ! (R)-2-hydroxy-4-methylpentanoic acid [Term] id: CHEBI:55536 name: (2R,3S)-2-hydroxy-3-methylpentanoic acid def: "A valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD)." [] synonym: "(2R,3S)-2-hydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-methylvaleric acid" RELATED [ChEBI:] synonym: "(2R,3S)-HMVA" RELATED [ChEBI:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "HMVA" RELATED [ChEBI:] synonym: "InChI=1/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=RILPIWOPNGRASR-BFTNZYFMDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1721800 "Beilstein Registry Number" xref: CiteXplore:1429566 "PubMed citation" is_a: CHEBI:10283 ! alpha-hydroxy fatty acid is_a: CHEBI:17893 ! (2R)-2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:55537 ! (2R,3S)-2-hydroxy-3-methylpentanoate [Term] id: CHEBI:55537 name: (2R,3S)-2-hydroxy-3-methylpentanoate def: "The conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid." [] synonym: "(2R,3S)-2-hydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-methylvalerate" RELATED [ChEBI:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1/fC6H11O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RILPIWOPNGRASR-GOJPNUDMDT" RELATED InChIKey [ChEBI:] xref: Beilstein:3904182 "Beilstein Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:55536 ! (2R,3S)-2-hydroxy-3-methylpentanoic acid [Term] id: CHEBI:55538 name: (R)-2-hydroxynonanoic acid def: "A nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid." [] synonym: "(2R)-2-hydroxynonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJFTHOOADNOOS-XZZDZRIKDU" RELATED InChIKey [ChEBI:] xref: Beilstein:7198003 "Beilstein Registry Number" is_a: CHEBI:17893 ! (2R)-2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:29019 ! nonanoic acid relationship: is_conjugate_acid_of CHEBI:55540 ! (R)-2-hydroxynonanoate [Term] id: CHEBI:55539 name: glycinexylidide hydrochloride def: "The hydrochloride salt of glycinexylidide." [] synonym: "C10H15ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.Cc1cccc(C)c1NC(=O)CN" RELATED SMILES [ChEBI:] synonym: "glycinexylidide HCl" RELATED [ChEBI:] synonym: "GX-HCl" RELATED [ChEBI:] synonym: "InChI=1/C10H14N2O.ClH/c1-7-4-3-5-8(2)10(7)12-9(13)6-11;/h3-5H,6,11H2,1-2H3,(H,12,13);1H/f/h12H;" RELATED InChI [ChEBI:] synonym: "InChIKey=HPVGPNNVMZBKIB-VYWOEEDOCF" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dimethylphenyl)glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5159019 "Beilstein Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:357241 ! glycinexylidide [Term] id: CHEBI:55540 name: (R)-2-hydroxynonanoate def: "The anion of (R)-2-hydroxynonanoic acid." [] synonym: "(2R)-2-hydroxynonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m1/s1/fC9H17O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTJFTHOOADNOOS-PTRDEYCDDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:32361 ! nonanoate relationship: is_conjugate_base_of CHEBI:55538 ! (R)-2-hydroxynonanoic acid [Term] id: CHEBI:55541 name: (R)-2-hydroxyadipic acid def: "An adipic acid derivative having a (2R)-hydroxy substituent." [] synonym: "(2R)-2-hydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-IUHXBNEWDW" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:11180761 "Beilstein Registry Number" is_a: CHEBI:17023 ! 2-hydroxyadipic acid relationship: is_conjugate_acid_of CHEBI:55543 ! (R)-2-hydroxyadipate(2-) [Term] id: CHEBI:55542 name: 2-amino-2',6'-butyroxylidide def: "Amide with 2,6-dimethylanilino and 2-aminobutanoyl components." [] synonym: "2-amino-N-(2,6-dimethylphenyl)butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O" RELATED FORMULA [ChEBI:] synonym: "CCC(N)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O/c1-4-10(13)12(15)14-11-8(2)6-5-7-9(11)3/h5-7,10H,4,13H2,1-3H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=BKIOLJSGLVWVCP-YHMJCDSICJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2417106 "Beilstein Registry Number" xref: CiteXplore:9989796 "PubMed citation" is_a: CHEBI:22475 ! amino acid amide [Term] id: CHEBI:55543 name: (R)-2-hydroxyadipate(2-) def: "The conjugate base of (R)-2-hydroxyadipic acid." [] synonym: "(2R)-2-hydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m1/s1/fC6H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OTTXIFWBPRRYOG-HPMMRQCKDL" RELATED InChIKey [ChEBI:] synonym: "O[C@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:55541 ! (R)-2-hydroxyadipic acid [Term] id: CHEBI:55544 name: (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid def: "A butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position." [] synonym: "(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoic acid" RELATED [ChEBI:] synonym: "C5H11O5P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(=O)CC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O5P/c1-11(9,10)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPUMCCNFRWDETA-OEGPDAORDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:17893 ! (2R)-2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:55547 ! (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate [Term] id: CHEBI:55545 name: 4-hydroxy-2,6-dimethylaniline def: "An aniline derivative carrying 4-hydroxy and 2,-6-dimethyl substituents; a urinary metabolite of lidocaine." [] synonym: "1,3-Dimethyl-2-amino-5-xylenol" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-aminophenol" RELATED [ChemIDplus:] synonym: "4-amino-3,5-dimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-3,5-dimethylphenol" RELATED [ChemIDplus:] synonym: "4-Amino-3,5-xylenol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2,6-dimethylaniline" EXACT [ChemIDplus:] synonym: "C8H11NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(C)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GCWYXRHXGLFVFE-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: Beilstein:2082260 "Beilstein Registry Number" xref: ChemIDplus:3096-70-6 "CAS Registry Number" xref: CiteXplore:7955068 "PubMed citation" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:3096-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C16570 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols is_a: CHEBI:48975 ! substituted aniline relationship: has_role CHEBI:49103 ! drug metabolite [Term] id: CHEBI:55546 name: 4-hydroxy-6-methylaniline def: "An aniline derivative carrying 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine." [] synonym: "2-Amino-5-hydroxytoluene" RELATED [ChemIDplus:] synonym: "2-Methyl-4-hydroxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "3-Methyl-4-aminophenol" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-3-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-3-methylphenol" RELATED [ChemIDplus:] synonym: "4-Amino-m-cresol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2-methylaniline" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-6'-methylalanine" RELATED [ChEBI:] synonym: "4-Hydroxy-o-toluidine" RELATED [ChemIDplus:] synonym: "4-OH-6'-methylalanine" RELATED [ChEBI:] synonym: "C7H9NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)ccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QGNGOGOOPUYKMC-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "p-Amino-m-cresol" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxy-o-toluidine" RELATED [NIST Chemistry WebBook:] synonym: "sulfamoxole" RELATED INN [KEGG DRUG:] xref: Beilstein:2078803 "Beilstein Registry Number" xref: ChemIDplus:2835-99-6 "CAS Registry Number" xref: CiteXplore:9886437 "PubMed citation" xref: NIST Chemistry WebBook:2835-99-6 "CAS Registry Number" is_a: CHEBI:22562 ! anilines is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:49103 ! drug metabolite [Term] id: CHEBI:55547 name: (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate def: "The conjugate base of (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid" [] synonym: "(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoate" RELATED [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:55544 ! (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid [Term] id: CHEBI:55548 name: sulfamoxole def: "A sulfonamide-based antibacterial agent where 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond." [] synonym: "2-(p-Aminobenzenesulfonamido)-4,5-dimethyloxazole" RELATED [ChemIDplus:] synonym: "2-(p-Aminobenzolsulfonamido)-4,5-dimethyloxazol" RELATED [ChemIDplus:] synonym: "4,5-Dimethyl-2-sulfanilamidooxazole" RELATED [ChemIDplus:] synonym: "4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-N-(4,5-dimethyl-2-oxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "C11H13N3O3S" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CYFLXLSBHQBMFT-YHMJCDSICT" RELATED InChIKey [ChEBI:] synonym: "N(sup 1)-(4,5-Dimethyl-2-oxazolyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "N1-(4,5-Dimethyl-2-oxazolyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "Oxasulfa" RELATED [ChemIDplus:] synonym: "p-Aminobenzenesulfonyl-2-amino-4,5-dimethyloxazole" RELATED [ChemIDplus:] synonym: "Sulfadimethyloxazole" RELATED [ChemIDplus:] synonym: "sulfamoxol" RELATED INN [ChemIDplus:] synonym: "sulfamoxole" RELATED INN [ChemIDplus:] synonym: "sulfamoxolum" RELATED INN [ChemIDplus:] synonym: "Sulphamoxole" RELATED [ChemIDplus:] xref: Beilstein:248434 "Beilstein Registry Number" xref: ChemIDplus:729-99-7 "CAS Registry Number" xref: CiteXplore:3237218 "PubMed citation" xref: CiteXplore:9886437 "PubMed citation" xref: KEGG DRUG:D02516 "KEGG DRUG" xref: NIST Chemistry WebBook:729-99-7 "CAS Registry Number" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35790 ! oxazole relationship: has_role CHEBI:22582 ! antibiotic [Term] id: CHEBI:55549 name: dalpatein def: "An isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions." [] synonym: "7-hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GYUPEJCNVAKZSU-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:1440356 "Beilstein Registry Number" xref: ChEBI:40009-88-9 "CAS Registry Number" is_a: CHEBI:38756 ! methoxyisoflavone relationship: has_functional_parent CHEBI:18220 ! isoflavone [Term] id: CHEBI:5555 name: guanadrel alt_id: CHEBI:223976 def: "An oxaspiro compound that has formula C10H19N3O2." [] synonym: "1-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "guanadrel" RELATED INN [ChemIDplus:] synonym: "Guanadrel" EXACT [KEGG COMPOUND:] synonym: "guanadrelum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/f/h11,13H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HPBNRIOWIXYZFK-ZUIBBLPGCS" RELATED InChIKey [ChEBI:] synonym: "NC(=N)NCC1COC2(CCCCC2)O1" RELATED SMILES [ChEBI:] xref: Beilstein:8325419 "Beilstein Registry Number" xref: ChemIDplus:40580-59-4 "CAS Registry Number" xref: DrugBank:DB00226 "DrugBank" xref: KEGG COMPOUND:40580-59-4 "CAS Registry Number" xref: KEGG COMPOUND:C07035 "KEGG COMPOUND" xref: Patent:US3547951 "Patent" is_a: CHEBI:24436 ! guanidines is_a: CHEBI:37948 ! oxaspiro compound relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37887 ! adrenergic antagonist [Term] id: CHEBI:55550 name: dalnigrein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside def: "A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions." [] synonym: "6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H36O16" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-10-42-17-8-21(19(40-3)6-14(17)23(15)33)44-28-26(25(35)24(34)22(9-31)45-28)46-29-27(36)30(37,11-32)12-43-29/h5-8,10,22,24-29,31-32,34-37H,9,11-12H2,1-4H3/t22-,24-,25+,26-,27+,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULXZEHJMDRZZBI-FGJWSUPPBO" RELATED InChIKey [ChEBI:] is_a: CHEBI:55464 ! 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone [Term] id: CHEBI:55551 name: dalnigrein def: "An isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions." [] synonym: "7-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HCBHUSZRPOFQMN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: Beilstein:1269769 "Beilstein Registry Number" is_a: CHEBI:18220 ! isoflavone is_a: CHEBI:38756 ! methoxyisoflavone [Term] id: CHEBI:55553 name: 2'-deoxyguanosine 3'-monophosphate def: "A deoxyguanosine phosphate having a monophosphate group located at the 3'-position." [] synonym: "2'-Deoxyguanosine 3'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "2'-Deoxyguanosine 3'-phosphate" RELATED [ChemIDplus:] synonym: "C10H14N5O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h14,18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QQMSZHORHNORLP-ZFTCRPPQDE" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] xref: Beilstein:56246 "Beilstein Registry Number" xref: ChemIDplus:6220-62-8 "CAS Registry Number" is_a: CHEBI:23625 ! deoxyguanosine phosphate is_a: CHEBI:36992 ! purine 2'-deoxyribonucleoside 3'-monophosphate [Term] id: CHEBI:55554 name: inosine 3'-monophosphate def: "An inosine phosphate having a monophosphate group located at the 3'-position." [] synonym: "3'-inosinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N4O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H13N4O8P/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h17-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=XALREVCCJXUVAL-WFKSYZEWDI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI:] is_a: CHEBI:24843 ! inosine phosphate is_a: CHEBI:37020 ! purine ribonucleoside 3'-monophosphate [Term] id: CHEBI:55555 name: N-dodecanoyl-L-homoserine lactone def: "An N-acyl-L-homoserine lactone having dodecanoyl as the acyl substituent." [] synonym: "C16H29NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=WILLZMOKUUPJSL-SXJRISRVDT" RELATED InChIKey [ChEBI:] synonym: "N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:55474 ! N-acyl-L-homoserine lactone [Term] id: CHEBI:5556 name: guanadrel sulfate is_a: CHEBI:38015 ! alkylammonium sulfate relationship: has_functional_parent CHEBI:5555 ! guanadrel [Term] id: CHEBI:5557 name: guanethidine alt_id: CHEBI:143086 alt_id: CHEBI:213483 def: "An azocane that has formula C10H22N4." [] synonym: "(2-(Octahydro-1-azocinyl)ethyl)guanidine" RELATED [ChemIDplus:] synonym: "1-(2-azocan-1-ylethyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1'-Azacyclooctyl)ethylguanidine" RELATED [ChemIDplus:] synonym: "2-(1-N,N-Heptamethyleneimino)ethylguanidine" RELATED [ChemIDplus:] synonym: "Azocine, 1-(2-guanidinoethyl)octahydro-" RELATED [ChemIDplus:] synonym: "C10H22N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "guanethidine" RELATED INN [ChEBI:] synonym: "Guanethidine" EXACT [KEGG COMPOUND:] synonym: "guanethidinum" RELATED INN [ChEBI:] synonym: "guanetidina" RELATED INN [ChEBI:] synonym: "Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-" RELATED [ChemIDplus:] synonym: "Heptamethylenimine, 1-(2-guanidinoethyl)-" RELATED [ChemIDplus:] synonym: "InChI=1/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/f/h11,13H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ACGDKVXYNVEAGU-ZUIBBLPGCH" RELATED InChIKey [ChEBI:] synonym: "N-(2-Perhydroazocin-1-ylethyl)guanidine" RELATED [ChemIDplus:] synonym: "NC(=N)NCCN1CCCCCCC1" RELATED SMILES [ChEBI:] xref: Beilstein:1343950 "Beilstein Registry Number" xref: ChemIDplus:55-65-2 "CAS Registry Number" xref: DrugBank:DB01170 "DrugBank" xref: KEGG COMPOUND:C07036 "KEGG COMPOUND" xref: Patent:US2928829 "Patent" is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38791 ! azocanes relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37887 ! adrenergic antagonist [Term] id: CHEBI:556075 name: radicicol alt_id: CHEBI:236087 alt_id: CHEBI:244938 alt_id: CHEBI:283712 alt_id: CHEBI:471613 alt_id: CHEBI:47650 alt_id: CHEBI:47652 alt_id: CHEBI:530178 alt_id: CHEBI:609266 def: "An antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia, that inhibits protein tyrosine kinase." [] synonym: "(1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17ClO6" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@H]2O[C@@H]2\\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYZWZEOGROVVHK-GTMNPGAYBX" RELATED InChIKey [ChEBI:] synonym: "Monorden" RELATED [ChemIDplus:] xref: ChemIDplus:12772-57-5 "CAS Registry Number" xref: PDBeChem:RDC "PDBeChem" is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor [Term] id: CHEBI:556440 name: 1-(3-O-phosphono-beta-D-arabinofuranosyl)uracil alt_id: CHEBI:46271 is_a: CHEBI:22600 ! arabinose phosphate is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:556580 name: fenticlor def: "A diaryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine." [] synonym: "2,2'-Dihydroxy-5,5'-dichlorodiphenyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-Dihydroxy-5,5'-dichlorophenyl sulfide" RELATED [ChemIDplus:] synonym: "2,2'-sulfanediylbis(4-chlorophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-Thiobis(4-chlorophenol)" RELATED [ChemIDplus:] synonym: "2,2'-Thiobis4-chlorophenol" RELATED [NIST Chemistry WebBook:] synonym: "5,5'-Dichloro-2,2'-dihydroxydiphenyl sulfide" RELATED [ChemIDplus:] synonym: "Bis(2-hydroxy-5-chlorophenyl) sulfide" RELATED [ChemIDplus:] synonym: "Bis(2-hydroxy-5-chlorophenyl)sulfide" RELATED [ChemIDplus:] synonym: "C12H8Cl2O2S" RELATED FORMULA [ChEBI:] synonym: "Fentichlor" RELATED [ChemIDplus:] synonym: "fenticlor" RELATED INN [KEGG DRUG:] synonym: "fenticloro" RELATED INN [ChemIDplus:] synonym: "fenticlorum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=ANUSOIHIIPAHJV-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O" RELATED SMILES [ChEBI:] synonym: "Phentichlorum" RELATED [ChemIDplus:] xref: Beilstein:2057140 "Beilstein Registry Number" xref: ChemIDplus:97-24-5 "CAS Registry Number" xref: CiteXplore:3679565 "PubMed citation" xref: KEGG DRUG:D04164 "KEGG DRUG" xref: NIST Chemistry WebBook:97-24-5 "CAS Registry Number" is_a: CHEBI:35683 ! aryl sulfide is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:5568 name: guattegaumerine synonym: "(1R)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,7'-Demethyldauricine" RELATED [ChemIDplus:] synonym: "7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-(2-hydroxy-5-((1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-" RELATED [ChemIDplus:] synonym: "C36H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "Dauriciline" RELATED [ChemIDplus:] synonym: "Guattegaumerine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDABVSXGAMFQQH-LOYHVIPDBC" RELATED InChIKey [ChEBI:] xref: Beilstein:1523406 "Beilstein Registry Number" xref: ChemIDplus:21446-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C06511 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4331 ! dauricine [Term] id: CHEBI:5580 name: gypsogenin def: "A pentacyclic triterpenoid that has formula C30H46O4." [] synonym: "3beta-hydroxy-23-oxoolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Albsapogenin" RELATED [ChemIDplus:] synonym: "Astrantiagenin D" RELATED [ChemIDplus:] synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Githagenin" RELATED [ChemIDplus:] synonym: "Gypsogenin" EXACT [KEGG COMPOUND:] synonym: "Gypsophilasapogenin" RELATED [ChemIDplus:] synonym: "Gypsophilasaponin" RELATED [ChemIDplus:] synonym: "InChI=1/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=QMHCWDVPABYZMC-BSUMCLNZDS" RELATED InChIKey [ChEBI:] synonym: "Saponin-gypsophila" RELATED [ChemIDplus:] xref: Beilstein:3228001 "Beilstein Registry Number" xref: ChemIDplus:639-14-5 "CAS Registry Number" xref: KEGG COMPOUND:639-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C08950 "KEGG COMPOUND" is_a: CHEBI:25872 ! pentacyclic triterpenoid relationship: has_functional_parent CHEBI:37659 ! oleanolic acid [Term] id: CHEBI:5583 name: gyromitrin def: "A hydrazone that has formula C4H8N2O." [] synonym: "[H]C(C)=NN(C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "Acetaldehyde methylformylhydrazone" RELATED [KEGG COMPOUND:] synonym: "acetaldehyde N-methyl-N-formylhydrazone" RELATED [ChemIDplus:] synonym: "C4H8N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "formic acid 2-ethylidene-1-methylhydrazide" RELATED [ChEBI:] synonym: "Gyromitrin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IMAGWKUTFZRWSB-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "N'-ethylidene-N-methylformic hydrazide" RELATED [ChEBI:] synonym: "N'-ethylidene-N-methylformohydrazide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:16568-02-8 "CAS Registry Number" xref: ChemIDplus:1922396 "Beilstein Registry Number" xref: KEGG COMPOUND:16568-02-8 "CAS Registry Number" xref: KEGG COMPOUND:C08305 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:38532 ! hydrazone relationship: has_functional_parent CHEBI:38535 ! acetaldehyde hydrazone [Term] id: CHEBI:5587 name: sulfurothioic S-acid def: "A thiosulfuric acid that has formula H2O3S2." [] synonym: "[H]OS(=O)(=O)S[H]" RELATED SMILES [ChEBI:] synonym: "[SO2(OH)(SH)]" RELATED [IUPAC:] synonym: "H2O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2S2O3" RELATED [KEGG COMPOUND:] synonym: "H2S2O3" RELATED [IUPAC:] synonym: "hydroxidodioxidosulfanidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1,4H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCDFWKWKRSZHF-NYUAWSQKCO" RELATED InChIKey [ChEBI:] synonym: "sulfurothioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfuric acid" RELATED [UniProt:] synonym: "thiosulfuric acid" RELATED [IUPAC:] xref: Gmelin:184563 "Gmelin Registry Number" xref: KEGG COMPOUND:C05529 "KEGG COMPOUND" is_a: CHEBI:33540 ! thiosulfuric acid relationship: is_conjugate_acid_of CHEBI:33539 ! hydroxidodioxidosulfidosulfate(1-) relationship: is_tautomer_of CHEBI:29279 ! sulfurothioic O-acid [Term] id: CHEBI:560037 name: 1-methylcytosine alt_id: CHEBI:39624 relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:5601 name: (+)-haematoxylin alt_id: CHEBI:590384 def: "A haematoxylin that has formula C16H14O6." [] synonym: "(+)-hematoxylin" RELATED [ChemIDplus:] synonym: "(6aS,11bR)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:] synonym: "(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc4c(O)c(O)ccc24" RELATED SMILES [ChEBI:] synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "cis-(+)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" RELATED [ChemIDplus:] synonym: "Haematoxylin" RELATED [KEGG COMPOUND:] synonym: "hydroxybrasilin" RELATED [ChemIDplus:] synonym: "hydroxybrazilin" RELATED [ChemIDplus:] synonym: "InChI=1/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZUVPPKBWHMQCE-XJKSGUPXBW" RELATED InChIKey [ChEBI:] xref: Beilstein:1688573 "Beilstein Registry Number" xref: ChemIDplus:517-28-2 "CAS Registry Number" xref: KEGG COMPOUND:517-28-2 "CAS Registry Number" xref: KEGG COMPOUND:C09931 "KEGG COMPOUND" is_a: CHEBI:51686 ! haematoxylin relationship: is_enantiomer_of CHEBI:51684 ! (-)-haematoxylin [Term] id: CHEBI:560555 name: cefditoren pivoxil alt_id: CHEBI:31367 alt_id: CHEBI:606444 def: "The pivaloyloxymethyl ester prodrug of cefditoren." [] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C25H28N6O7S3" RELATED FORMULA [ChEBI:] synonym: "cefditoren pivaloyloxymethyl ester" RELATED [ChemIDplus:] synonym: "Cefditoren pivoxil" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1/f/h29H,26H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AFZFFLVORLEPPO-PREBBOJADP" RELATED InChIKey [ChEBI:] synonym: "pivaloyloxymethyl (+)-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [ChEBI:] xref: Beilstein:4902739 "Beilstein Registry Number" xref: ChemIDplus:117467-28-4 "CAS Registry Number" xref: DrugBank:DB01066 "DrugBank" xref: KEGG DRUG:117467-28-4 "CAS Registry Number" xref: KEGG DRUG:D01628 "KEGG DRUG" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:59343 ! cefditoren relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:56080 name: N-(3-oxododecanoyl)-L-homoserine lactone def: "An N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent." [] synonym: "3-oxo-N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27NO4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=PHSRRHGYXQCRPU-SXJRISRVDB" RELATED InChIKey [ChEBI:] xref: Beilstein:10372104 "Beilstein Registry Number" is_a: CHEBI:55474 ! N-acyl-L-homoserine lactone [Term] id: CHEBI:5610 name: haloalkene def: "A compound derived from an alkene by replacing a hydrogen atom with a halogen atom." [] synonym: "Haloalkene" EXACT [KEGG COMPOUND:] synonym: "haloalkenes" RELATED [ChEBI:] xref: KEGG COMPOUND:C01706 "KEGG COMPOUND" is_a: CHEBI:24472 ! halohydrocarbon [Term] id: CHEBI:5613 name: haloperidol alt_id: CHEBI:103859 def: "A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4; and an N-linked p-fluorobutyrophenone moiety." [] synonym: "1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine" RELATED [ChemIDplus:] synonym: "4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one" RELATED [IUPHAR:] synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H23ClFNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "Haldol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "haloperidol" RELATED INN [KEGG DRUG:] synonym: "haloperidolum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LNEPOXFFQSENCJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:331267 "Beilstein Registry Number" xref: ChemIDplus:52-86-8 "CAS Registry Number" xref: CiteXplore:7602118 "PubMed citation" xref: DrugBank:DB00502 "DrugBank" xref: KEGG COMPOUND:52-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C01814 "KEGG COMPOUND" xref: KEGG DRUG:D00136 "KEGG DRUG" xref: NIST Chemistry WebBook:52-86-8 "CAS Registry Number" xref: Patent:BE577977 "Patent" xref: Patent:GB895309 "Patent" xref: Patent:US3438991 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48590 ! hydroxypiperidine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:5615 name: halothane alt_id: CHEBI:185649 def: "A haloalkane that has formula C2HBrClF3." [] synonym: "1,1,1-trifluoro-2-bromo-2-chloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trifluoro-2-chloro-2-bromoethane" RELATED [NIST Chemistry WebBook:] synonym: "1-bromo-1-chloro-2,2,2-trifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trifluoro-1-chloro-1-bromoethane" RELATED [NIST Chemistry WebBook:] synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(Cl)(Br)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "bromochlorotrifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2HBrClF3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fluothane" RELATED [NIST Chemistry WebBook:] synonym: "Halothane" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H" RELATED InChI [ChEBI:] synonym: "InChIKey=BCQZXOMGPXTTIC-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Narcotane" RELATED [ChemIDplus:] synonym: "Phthorothanum" RELATED [ChemIDplus:] synonym: "Rhodialothan" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1736947 "Beilstein Registry Number" xref: ChemIDplus:151-67-7 "CAS Registry Number" xref: Gmelin:793752 "Gmelin Registry Number" xref: KEGG COMPOUND:151-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C07515 "KEGG COMPOUND" xref: NIST Chemistry WebBook:151-67-7 "CAS Registry Number" is_a: CHEBI:24469 ! haloalkane relationship: has_role CHEBI:38870 ! inhalation anaesthetic [Term] id: CHEBI:5623 name: harman is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:5641 name: heliosupine def: "An azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system." [] synonym: "(1S,7aR)-7-[({(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-1-yl (2Z)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Angelyl-9-echimidinylheliotridine" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\\C)=C/C" RELATED SMILES [ChEBI:] synonym: "C20H31NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cynoglossofin" RELATED [ChemIDplus:] synonym: "Cynoglossofine" RELATED [ChemIDplus:] synonym: "Cynoglossophine" RELATED [ChemIDplus:] synonym: "Heliosupin" RELATED [NIST Chemistry WebBook:] synonym: "Heliosupine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRSGCYGUWHGOPY-UKLMUADPBF" RELATED InChIKey [ChEBI:] xref: ChemIDplus:32728-78-2 "CAS Registry Number" xref: KEGG COMPOUND:32728-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C10319 "KEGG COMPOUND" xref: NIST Chemistry WebBook:32728-78-2 "CAS Registry Number" is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:51307 ! diester relationship: has_functional_parent CHEBI:36431 ! angelic acid [Term] id: CHEBI:5653 name: hemiacetal def: "Compounds with the general structure RR'C(OH)OR'' (R'' =/= H)." [] synonym: "CH2O2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hemiacetal" EXACT [KEGG COMPOUND:] synonym: "hemiacetals" RELATED [ChEBI:] synonym: "hemiacetals" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:5656 name: deoxyhemoglobin synonym: "deoxyhaemoglobin" RELATED [ChEBI:] synonym: "deoxyhemoglobin" EXACT [ChemIDplus:] synonym: "Hemoglobin" RELATED [KEGG COMPOUND:] xref: ChemIDplus:9008-02-0 "CAS Registry Number" xref: KEGG COMPOUND:9008-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C01708 "KEGG COMPOUND" is_a: CHEBI:35143 ! hemoglobin [Term] id: CHEBI:5658 name: hentriacontan-16-one synonym: "16-Hentriacontanone" RELATED [KEGG COMPOUND:] synonym: "C31H62O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "dipentadecyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "Hentriacontan-16-one" EXACT [KEGG COMPOUND:] synonym: "hentriacontan-16-one" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UNRFDARCMOHDBJ-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "palmitone" RELATED [ChemIDplus:] xref: Beilstein:1802885 "Beilstein Registry Number" xref: ChemIDplus:502-73-8 "CAS Registry Number" xref: KEGG COMPOUND:502-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C08379 "KEGG COMPOUND" xref: NIST Chemistry WebBook:502-73-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:5659 ! hentriacontane [Term] id: CHEBI:5659 name: hentriacontane alt_id: CHEBI:539412 def: "An alkane that has formula C31H64." [] synonym: "C31H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]29-CH3" RELATED [IUPAC:] synonym: "Hentriacontan" RELATED [ChEBI:] synonym: "hentriacontane" EXACT IUPAC_NAME [IUPAC:] synonym: "Hentriacontane" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IUJAMGNYPWYUPM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "n-hentriacontane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1709817 "Beilstein Registry Number" xref: ChemIDplus:630-04-6 "CAS Registry Number" xref: KEGG COMPOUND:630-04-6 "CAS Registry Number" xref: KEGG COMPOUND:C08376 "KEGG COMPOUND" xref: NIST Chemistry WebBook:630-04-6 "CAS Registry Number" is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:33231 ! antitubercular drug [Term] id: CHEBI:5660 name: hentriacontane-14,16-dione synonym: "C31H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "hentriacontane-14,16-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Hentriacontane-14,16-dione" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LZBJUTTUMRSJBP-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] xref: Beilstein:1915766 "Beilstein Registry Number" xref: KEGG COMPOUND:24724-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C08377 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:5659 ! hentriacontane [Term] id: CHEBI:566519 name: 3,4,5-trimethoxycinnamic acid def: "A cinnamic acid derivative with methoxy substituents at the 3-, 4- and 5-positions." [] synonym: "3,4,5-Trimethoxyphenylacrylic acid" RELATED [ChemIDplus:] synonym: "3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(3,4,5-trimethoxyphenyl)acrylic acid" RELATED [ChEMBL:] synonym: "3-(3,4,5-trimethoxyphenyl)acrylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C12H14O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTFVRYKNXDADBI-NDKGDYFDCF" RELATED InChIKey [ChEBI:] synonym: "O-Methylsinapic acid" RELATED [ChemIDplus:] synonym: "TMCA" RELATED [ChEBI:] xref: Beilstein:1587834 "Beilstein Registry Number" xref: ChemIDplus:90-50-6 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: CiteXplore:8911701 "PubMed citation" is_a: CHEBI:23252 ! cinnamic acids relationship: is_conjugate_acid_of CHEBI:58949 ! 3,4,5-trimethoxycinnamate [Term] id: CHEBI:5672 name: heptan-2-one alt_id: CHEBI:121563 def: "A dialkyl ketone that has formula C7H14O." [] synonym: "2-Heptanone" RELATED [KEGG COMPOUND:] synonym: "butylacetone" RELATED [NIST Chemistry WebBook:] synonym: "C7H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Heptan-2-one" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CATSNJVOTSVZJV-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Methyl n-amyl ketone" RELATED [KEGG COMPOUND:] synonym: "methyl pentyl ketone" RELATED [ChemIDplus:] synonym: "n-amyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "n-pentyl methyl ketone" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:110-43-0 "CAS Registry Number" xref: ChemIDplus:1699063 "Beilstein Registry Number" xref: Gmelin:305860 "Gmelin Registry Number" xref: KEGG COMPOUND:110-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C08380 "KEGG COMPOUND" xref: LIPID MAPS:LMFA12000004 "LIPID MAPS instance" xref: NIST Chemistry WebBook:110-43-0 "CAS Registry Number" is_a: CHEBI:18044 ! dialkyl ketone is_a: CHEBI:51867 ! methyl ketone [Term] id: CHEBI:567361 name: cladribine alt_id: CHEBI:31407 alt_id: CHEBI:568373 def: "2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia." [] synonym: "(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol" RELATED [DrugBank:] synonym: "2-CdA" RELATED [ChemIDplus:] synonym: "2-chloro-2'-deoxy-beta-adenosine" RELATED [ChemIDplus:] synonym: "2-chloro-2'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine" RELATED [ChEBI:] synonym: "2-chloro-deoxyadenosine" RELATED [ChEMBL:] synonym: "2-chlorodeoxyadenosine" RELATED [ChemIDplus:] synonym: "2ClAdo" RELATED [ChEBI:] synonym: "C10H12ClN5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "cladribina" RELATED INN [ChEBI:] synonym: "cladribine" RELATED INN [ChemIDplus:] synonym: "Cladribine" EXACT [KEGG COMPOUND:] synonym: "cladribinum" RELATED INN [ChEBI:] synonym: "CldAdo" RELATED [ChEBI:] synonym: "InChI=1/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1/f/h12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTOAARAWEBMLNO-WQWZRESVDN" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] xref: Beilstein:624220 "Beilstein Registry Number" xref: ChEMBL:17526755 "PubMed citation" xref: ChEMBL:18570408 "PubMed citation" xref: ChemIDplus:4291-63-8 "CAS Registry Number" xref: DrugBank:DB00242 "DrugBank" xref: KEGG DRUG:4291-63-8 "CAS Registry Number" xref: KEGG DRUG:D01370 "KEGG DRUG" xref: Patent:EP173059 "Patent" xref: Patent:US4760137 "Patent" is_a: CHEBI:19254 ! purine 2'-deoxyribonucleoside is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent [Term] id: CHEBI:5679 name: herniarin alt_id: CHEBI:178161 def: "A coumarin that has formula C10H8O3." [] synonym: "7-(methyloxy)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methoxy-2H-1-benzopyran-2-one" RELATED [ChemIDplus:] synonym: "7-Methoxycoumarin" RELATED [ChemIDplus:] synonym: "Ayapanin" RELATED [ChemIDplus:] synonym: "C10H8O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2ccc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "Herniarine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LIIALPBMIOVAHH-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Methylumbelliferone" RELATED [ChemIDplus:] xref: Beilstein:141728 "Beilstein Registry Number" xref: ChemIDplus:531-59-9 "CAS Registry Number" xref: KEGG COMPOUND:C09268 "KEGG COMPOUND" xref: NIST Chemistry WebBook:531-59-9 "CAS Registry Number" is_a: CHEBI:23403 ! coumarins relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:568021 name: tioxolone def: "A 1,3-benzoxathiole having a hydroxy substituent at the 6-position." [] synonym: "6-Hydro-2-oxo-1,3-benzoxathiole" RELATED [ChemIDplus:] synonym: "6-hydroxy-1,3-benzoxathiol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxy-1,3-benzoxathiol-2-one" RELATED [ChemIDplus:] synonym: "C7H4O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=SLYPOVJCSQHITR-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2sc(=O)oc2c1" RELATED SMILES [ChEBI:] synonym: "Thioxalone" RELATED [NIST Chemistry WebBook:] synonym: "Thioxolone" RELATED [ChemIDplus:] synonym: "Tioxolon" RELATED [ChEBI:] synonym: "tioxolona" RELATED INN [ChemIDplus:] synonym: "tioxolone" RELATED INN [KEGG DRUG:] synonym: "Tioxolonum" RELATED INN [ChemIDplus:] xref: Beilstein:136261 "Beilstein Registry Number" xref: ChemIDplus:4991-65-5 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:D07211 "KEGG DRUG" xref: NIST Chemistry WebBook:4991-65-5 "CAS Registry Number" is_a: CHEBI:38086 ! benzoxathiole relationship: has_role CHEBI:59010 ! antiseborrheic [Term] id: CHEBI:5683 name: hetacillin def: "A penicillin that has formula C19H23N3O4S." [] synonym: "(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanic acid" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H23N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "hetacilina" RELATED INN [ChemIDplus:] synonym: "hetacillin" RELATED INN [ChemIDplus:] synonym: "Hetacillin" EXACT [KEGG COMPOUND:] synonym: "hetacilline" RELATED INN [ChemIDplus:] synonym: "hetacillinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=DXVUYOAEDJXBPY-YXNGFTHHDG" RELATED InChIKey [ChEBI:] xref: Beilstein:5405483 "Beilstein Registry Number" xref: ChemIDplus:3511-16-8 "CAS Registry Number" xref: DrugBank:DB00739 "DrugBank" xref: KEGG COMPOUND:3511-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C11729 "KEGG COMPOUND" xref: KEGG DRUG:D01074 "KEGG DRUG" xref: Patent:US3198804 "Patent" is_a: CHEBI:17334 ! penicillin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:52059 ! hetacillin(1-) [Term] id: CHEBI:5686 name: heterocyclic compound def: "A cyclic compound having as ring members atoms of at least two different elements." [] synonym: "compuesto heterociclico" RELATED [IUPAC:] synonym: "compuestos heterociclicos" RELATED [IUPAC:] synonym: "heterocycle" RELATED [ChEBI:] synonym: "Heterocyclic compound" EXACT [KEGG COMPOUND:] synonym: "heterocyclic compounds" RELATED [ChEBI:] is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:568785 name: (2R,4S)-N-\{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl}-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide alt_id: CHEBI:42629 is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid [Term] id: CHEBI:5692 name: hexachlorobenzene alt_id: CHEBI:481519 def: "A chlorobenzene that has formula C6Cl6." [] synonym: "1,2,3,4,5,6-hexachlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "HCB" RELATED [ChemIDplus:] synonym: "Hexachlorbenzol" RELATED [ChemIDplus:] synonym: "hexachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexachlorobenzene" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9" RELATED InChI [ChEBI:] synonym: "InChIKey=CKAPSXZOOQJIBF-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "perchlorobenzene" RELATED [ChemIDplus:] synonym: "phenyl perchloryl" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1912585 "Beilstein Registry Number" xref: ChemIDplus:118-74-1 "CAS Registry Number" xref: Gmelin:27278 "Gmelin Registry Number" xref: KEGG COMPOUND:118-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C11042 "KEGG COMPOUND" xref: NIST Chemistry WebBook:118-74-1 "CAS Registry Number" is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:569624 name: papulacandin B def: "A carbohydrate-containing antibiotic from papularia sphaerosperma; inhibits growth of Candida albicans." [] synonym: "(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]-beta-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H64O17" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CC\\C=C\\C=C(/C)C(O)C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\\C=C\\C=C\\C=C\\C(O)CC)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28?,31?,33?,35-,36-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UJLFRJFJTPPIOK-DOERTBJDBI" RELATED InChIKey [ChEBI:] xref: Beilstein:7682569 "Beilstein Registry Number" xref: ChemIDplus:61032-80-2 "CAS Registry Number" is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:36233 ! disaccharide is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:38831 ! 2-benzofurans relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:5697 name: palmitoyl-[acyl-carrier protein] synonym: "C16H31OSR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "Hexadecanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "Hexadecanoyl-[acyl-carrier protein]" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05764 "KEGG COMPOUND" xref: LIPID MAPS:LMFA07060040 "LIPID MAPS instance" is_a: CHEBI:16018 ! acyl-[acyl-carrier protein] relationship: has_part CHEBI:45021 ! palmitoyl group [Term] id: CHEBI:5706 name: hexobarbital alt_id: CHEBI:102367 def: "Barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups." [] synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-(cyclohex-1-en-1-yl)-1,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Cyclohex-1-enyl-1,5-dimethyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "C12H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1" RELATED SMILES [ChEBI:] synonym: "Evipan" RELATED [ChemIDplus:] synonym: "Hexobarbital" EXACT [KEGG COMPOUND:] synonym: "Hexobarbitone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=UYXAWHWODHRRMR-NDKGDYFDCD" RELATED InChIKey [ChEBI:] synonym: "methexenyl" RELATED [ChemIDplus:] synonym: "methylhexabital" RELATED [ChemIDplus:] xref: Beilstein:253102 "Beilstein Registry Number" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChemIDplus:56-29-1 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:282233 "Gmelin Registry Number" xref: KEGG COMPOUND:56-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C11723 "KEGG COMPOUND" xref: NIST Chemistry WebBook:56-29-1 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:5708 name: hexocyclium methyl sulfate is_a: CHEBI:25990 ! phenylethanolamines is_a: CHEBI:38016 ! ethanolamine sulfate salt is_a: CHEBI:46849 ! piperazinium salt [Term] id: CHEBI:5719 name: himachalol def: "A himachalane sesquiterpenoid that has formula C15H26O." [] synonym: "11alpha-himachal-4-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Himachalol" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BBAMLNIPVMLTSQ-VNHYZAJKBH" RELATED InChIKey [ChEBI:] xref: Beilstein:1952189 "Beilstein Registry Number" xref: Beilstein:5735569 "Beilstein Registry Number" xref: ChemIDplus:1891-45-8 "CAS Registry Number" xref: KEGG COMPOUND:1891-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C09682 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103480003 "LIPID MAPS instance" xref: NIST Chemistry WebBook:1891-45-8 "CAS Registry Number" is_a: CHEBI:36746 ! himachalane sesquiterpenoid [Term] id: CHEBI:5722 name: hinokinin alt_id: CHEBI:487491 def: "A dibenzylbutyroloctone lignan." [] synonym: "(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one" RELATED [IUPAC:] synonym: "[H][C@@]1(COC(=O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "Hinokinin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DDWGQGZPYDSYEL-LSDHHAIUBK" RELATED InChIKey [ChEBI:] xref: Beilstein:95369 "Beilstein Registry Number" xref: ChemIDplus:26543-89-5 "CAS Registry Number" xref: CiteXplore:11684179 "PubMed citation" xref: KEGG COMPOUND:26543-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C10627 "KEGG COMPOUND" is_a: CHEBI:25036 ! lignan [Term] id: CHEBI:572329 name: N,N'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide alt_id: CHEBI:44912 is_a: CHEBI:48438 ! pyrimidinecarboxamide [Term] id: CHEBI:57245 name: 2-deoxy-D-glucono-1,5-lactone def: "A deoxygluconolactone with the hydroxy group at position 2 replaced by hydrogen." [] synonym: "(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-4,6-8,10H,1-2H2/t3-,4-,6+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DBXNZGWNBVNDSO-KODRXGBYBO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:8051565 "Beilstein Registry Number" is_a: CHEBI:57246 ! deoxygluconolactone [Term] id: CHEBI:57246 name: deoxygluconolactone def: "An aldonolactone derived from glucose with one or more of the hydroxy groups replaced by hydrogen." [] synonym: "deoxygluconolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:57247 name: 6-deoxy-D-glucono-1,5-lactone def: "A deoxygluconolactone with the hydroxy group at position 6 replaced by hydrogen." [] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVAHHEYPLKVJSO-SQOUGZDYBO" RELATED InChIKey [ChEBI:] xref: Beilstein:7200602 "Beilstein Registry Number" is_a: CHEBI:57246 ! deoxygluconolactone [Term] id: CHEBI:57248 name: echinocandin def: "Any one of a family of large lipopeptides that are inhibitors of the enzyme 1,3-beta-glucan synthase, thus damaging fungal cell walls. Echinocandins are fungicidal against most Candida spp and fungistatic against Aspergillus spp." [] synonym: "echinocandins" RELATED [ChEBI:] is_a: CHEBI:46895 ! lipopeptide relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:57249 name: 6-deoxy-D-galactono-1,5-lactone def: "A deoxygalactonolactone with the hydroxy group at position 6 replaced by hydrogen." [] synonym: "(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVAHHEYPLKVJSO-MGCNEYSABJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:57250 ! deoxygalactonolactone [Term] id: CHEBI:57250 name: deoxygalactonolactone def: "An aldonolactone derived from galactose with one or more of the hydroxy groups replaced by hydrogen." [] synonym: "deoxygalactonolactones" RELATED [ChEBI:] is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:57251 name: (3S)-3-hydroxy-L-aspartate(1-) def: "Conjugate base of (3S)-3-hydroxy-L-aspartic acid." [] synonym: "(2S,3S)-2-azaniumyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H6NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1/fC4H6NO5/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYLQUHNPNCGKJQ-PHGWZIAJDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:10696 ! (3S)-3-hydroxy-L-aspartic acid [Term] id: CHEBI:57252 name: (E)-cinnamoyl-CoA(4-) def: "Tetraanion of (E)-cinnamoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1/fC30H38N7O17P3S/h32-33H,31H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-KFAMCHQADR" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:10956 ! (E)-cinnamoyl-CoA [Term] id: CHEBI:57253 name: (R)-2-benzylsuccinyl-CoA(4-) def: "Tetraanion of (R)-2-benzylsuccinyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H41N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1/fC32H41N7O19P3S/h34-35H,33H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=KIRGTNPWUTXDFF-HLUJIUJSDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:10970 ! (R)-2-benzylsuccinyl-CoA [Term] id: CHEBI:57254 name: (R)-phenyllactoyl-CoA(4-) def: "Tetraanion of (R)-phenyllactoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1/fC30H40N7O18P3S/h32-33H,31H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FKMUDVUPQINOSF-WTIFGBTADC" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:11010 ! (R)-phenyllactoyl-CoA [Term] id: CHEBI:57255 name: 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide alt_id: CHEBI:58508 def: "Conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid." [] synonym: "3-(4-oxo-4,5-dihydro-1H-imidazol-5-id-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC[c-]1[nH]cnc1=O" RELATED SMILES [ChEBI:] synonym: "C6H6N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H7N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)/q-1/p-1/fC6H6N2O3/h7H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=MYNHYKDPSRPBNZ-QYFHEHLGCM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:11041 ! (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid relationship: is_conjugate_base_of CHEBI:27384 ! 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid [Term] id: CHEBI:57257 name: 1L-myo-inositol 1,2,3,4,6-pentakisphosphate(10-) def: "Decaanion of 1L-myo-inositol 1,2,3,4,6-pentakisphosphate." [] synonym: "1L-myo-inositol 1,2,3,4,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+/fC6H7O21P5/q-10" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-KDXMWMOZDM" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:7685232 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:11369 ! 1L-myo-inositol 1,2,3,4,6-pentakisphosphate [Term] id: CHEBI:57258 name: 2-amino-5-formylamino-6-(5-phosphonatoribosylamino)pyrimidin-4(3H)-one(2-) def: "Dianion of 2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one." [] synonym: "1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N5O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/p-2/t3-,5-,6-,9-/m1/s1/fC10H14N5O9P/h12-13,15H,11H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VKMYTDDVUBGBDH-OYDQSGGUDQ" RELATED InChIKey [ChEBI:] synonym: "N-(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [IUPAC:] synonym: "Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:11515 ! 2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one [Term] id: CHEBI:57259 name: 2-deoxy-alpha-D-ribose 1-phosphate(2-) def: "Dianion of 2-deoxy-alpha-D-ribose 1-phosphate." [] synonym: "2-deoxy-1-O-phosphonato-alpha-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-alpha-D-erythro-pentofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1/fC5H9O7P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-GXYJQNOVDW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:11563 ! 2-deoxy-alpha-D-ribose 1-phosphate [Term] id: CHEBI:57260 name: 2-methylbut-2-enoyl-CoA(4-) def: "Tetraanion of 2-methylbut-2-enoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1/fC26H38N7O17P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-YBIOSZINDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:11614 ! 2-methylbut-2-enoyl-CoA [Term] id: CHEBI:57261 name: 3,3',5'-triiodo-L-thyronine zwitterion def: "Zwitterionic form of 3,3',5'-triiodo-L-thyronine." [] synonym: "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=HZCBWYNLGPIQRK-YPVXKFLCDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:11684 ! 3,3',5'-triiodo-L-thyronine [Term] id: CHEBI:57262 name: 3-sn-phosphatidyl-L-serine(1-) def: "The conjugate base of a 3-sn-phosphatidyl-L-serine compound." [] synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H11NO10PR" RELATED FORMULA [ChEBI:] synonym: "O-({[(2R)-2,3-bis(alkanoyloxy)propyl]oxy}phosphinato)-L-serine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58944 ! dialkyl phosphate anion relationship: is_conjugate_base_of CHEBI:11750 ! 3-sn-phosphatidyl-L-serine [Term] id: CHEBI:57263 name: 4-carboxylatomethylenebut-2-en-4-olide def: "Conjugate base of 4-carboxymethylenebut-2-en-4-olide." [] synonym: "(5-oxofuran-2(5H)-ylidene)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C([O-])=O)=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "C6H3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/fC6H3O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFXPGXAZMFWNH-LIMSSNJACO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:11972 ! 4-carboxymethylenebut-2-en-4-olide [Term] id: CHEBI:57264 name: 4-fluoro-L-threonine zwitterion def: "Zwitterionic form of 4-fluoro-L-threonine." [] synonym: "(2S,3S)-2-azaniumyl-4-fluoro-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]([C@H](O)CF)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H8FNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTFWIYJIEXNAOL-LDHHKGLIDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:11986 ! 4-fluoro-L-threonine [Term] id: CHEBI:57265 name: 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol(1-) def: "The conjugate base of a 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol compound." [] synonym: "(1R,2R,3S,4R,5R,6R)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 2,3-bis(alkanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H29NO18PR2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:12194 ! 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol [Term] id: CHEBI:57266 name: (-)-usnic acid(2-) def: "Dianion of (-)-usnic acid." [] synonym: "(9aS)-4,8-diacetyl-3-hydroxy-2,9a-dimethyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-1,7-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@]2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-2/t18-/m1/s1/fC18H14O7/h21,23h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVVCKOOFYHRW-KJUDBHNYDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:122 ! (-)-usnic acid [Term] id: CHEBI:57267 name: beta-D-fructofuranose 2-phosphate(2-) def: "Dianion of beta-D-fructofuranose 2-phosphate." [] synonym: "2-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 2-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTUDJVZIGZBIX-FICDXVMNDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:12350 ! beta-D-fructofuranose 2-phosphate [Term] id: CHEBI:57268 name: beta-L-fucose 1-phosphate(2-) def: "Dianion of beta-L-fucose 1-phosphate." [] synonym: "6-deoxy-1-O-phosphonato-beta-L-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-beta-L-galactopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-fucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1/fC6H11O8P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PTVXQARCLQPGIR-DNXJQKFIDV" RELATED InChIKey [ChEBI:] xref: Beilstein:5347486 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:12387 ! beta-L-fucose 1-phosphate [Term] id: CHEBI:57269 name: N,N'-diacetylchitobiosyldiphosphonatodolichol(2-) def: "Dianion of N,N'-diacetylchitobiosyldiphosphodolichol." [] synonym: "C36H62N2O17P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/p-2/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1/fC41H70N2O17P2/h42-43H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QBRZRKKUHJLMCY-NXPNYNJVDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:12427 ! N,N'-diacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:57270 name: N,N-dihydroxy-L-tyrosinate def: "Conjugate base of N,N-dihydroxy-L-tyrosine." [] synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "C9H10NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1/fC9H10NO5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QPHSFUGCBGILSS-NMLYNMHUDZ" RELATED InChIKey [ChEBI:] synonym: "N,N-dihydroxy-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:12532 ! N,N-dihydroxy-L-tyrosine [Term] id: CHEBI:57271 name: indol-3-ylacetyl-CoA(4-) def: "Tetraanion of indol-3-ylacetyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H39N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1/fC31H39N8O17P3S/h33-34H,32H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WXOGUAPLOCTRFO-MQAVIBSGDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:12755 ! indol-3-ylacetyl-CoA [Term] id: CHEBI:57272 name: (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-) def: "Dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1/fC11H10O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-NSEYUADPDR" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:1277 ! (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid [Term] id: CHEBI:57273 name: GDP-beta-L-fucose(2-) def: "Dianion of GDP-beta-L-fucose." [] synonym: "C16H23N5O15P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1/fC16H23N5O15P2/h20H,17H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LQEBEXMHBLQMDB-PMDWZGQADD" RELATED InChIKey [ChEBI:] xref: Beilstein:9178112 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:13332 ! GDP-beta-L-fucose [Term] id: CHEBI:57274 name: 3,5-dibromo-4-oxidobenzoate(2-) def: "Dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions." [] synonym: "3,5-dibromo-4-oxidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1cc(Br)c([O-])c(Br)c1" RELATED SMILES [ChEBI:] synonym: "C7H2Br2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2/fC7H2Br2O3/h10h/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWAJJWKNLWZGJ-DIRQHWRGCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:50525 ! phenolate anion relationship: is_conjugate_base_of CHEBI:1395 ! 3,5-dibromo-4-hydroxybenzoic acid [Term] id: CHEBI:57275 name: dTDP-D-galactose(2-) def: "Dianion of dTDP-D-galactose." [] synonym: "C16H24N2O16P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1/fC16H24N2O16P2/h17H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YSYKRGRSMLTJNL-RDYSLAQEDQ" RELATED InChIKey [ChEBI:] synonym: "thymidine 5'-[3-(D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:14086 ! dTDP-D-galactose [Term] id: CHEBI:57276 name: feruloyl-CoA(4-) def: "Tetraanion of feruloyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H40N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1/fC31H40N7O19P3S/h33-34H,32H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXZVJQQDAJGSO-DKBMOYAHDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:14261 ! feruloyl-CoA [Term] id: CHEBI:57277 name: 3-(3-hydroxyphenyl)propanoate def: "Conjugate base of 3-(3-hydroxyphenyl)propanoic acid." [] synonym: "3-(3-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVWAEZJXDYOKEH-IXJKMYCHCC" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(CCC([O-])=O)c1" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:1427 ! 3-(3-hydroxyphenyl)propanoic acid [Term] id: CHEBI:57278 name: 3-acylpyruvate def: "The conjugate base of a 3-acylpyruvic acid." [] synonym: "3-acylpyruvates" RELATED [ChEBI:] synonym: "[O-]C(=O)C(=O)CC([*])=O" RELATED SMILES [ChEBI:] synonym: "C4H2O4R" RELATED FORMULA [ChEBI:] is_a: CHEBI:35979 ! dioxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:15361 ! pyruvate relationship: is_conjugate_base_of CHEBI:1447 ! 3-acylpyruvic acid [Term] id: CHEBI:57279 name: 3-ammonio-2-oxopropyl phosphate(1-) def: "Conjugate base of 3-amino-2-oxopropyl phosphate." [] synonym: "3-azaniumyl-2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H7NO5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1/fC3H7NO5P/h4H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIQNVODXENYOFK-KZQHLERSCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:1449 ! 3-amino-2-oxopropyl phosphate [Term] id: CHEBI:57280 name: N(6)-lipoyl-L-lysinium(1+) residue def: "N(6)-Lipoyl-L-lysine residue protonated on the nitrogen at C-2." [] synonym: "C14H25N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 ! alpha-amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:14919 ! N(6)-lipoyl-L-lysine residue [Term] id: CHEBI:57281 name: N(6)-(S(8)-ammoniomethyldihydrolipoyl)-L-lysinium(2+) residue def: "N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue protonated on both the alpha- and side-chain amino groups." [] synonym: "C15H31N3O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 ! alpha-amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:14949 ! N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue [Term] id: CHEBI:57283 name: N(alpha)-methyl-L-tryptophan zwitterion def: "Zwitterionic form of N(alpha)-methyl-L-tryptophan." [] synonym: "(2S)-3-(1H-indol-3-yl)-2-(methylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=CZCIKBSVHDNIDH-QQQPXLMLDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15334 ! N(alpha)-methyl-L-tryptophan [Term] id: CHEBI:57284 name: 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate def: "Conjugate base of 5,7-dihydroxy-4'-methoxyflavone." [] synonym: "5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1/fC16H11O5/h17h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DANYIYRPLHHOCZ-WJUFJFSWCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:15335 ! 5,7-dihydroxy-4'-methoxyflavone [Term] id: CHEBI:57285 name: agaritine zwitterion def: "Zwitterionic form of agaritine." [] synonym: "(2S)-2-azaniumyl-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H17N3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRSPQXBFDCGXIZ-UNUNIQCYDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15336 ! agaritine [Term] id: CHEBI:57286 name: acetoacetyl-CoA(4-) def: "Tetraanion of acetoacetyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1/fC25H36N7O18P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFDKHTZOUZBOS-LDMVHUNWDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15345 ! acetoacetyl-CoA [Term] id: CHEBI:57287 name: coenzyme A(4-) def: "Tetraanion of coenzyme A." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32N7O16P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1/fC21H32N7O16P3S/h23-24H,22H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJOEKWQDUBAIZ-UFYIPXTQDP" RELATED InChIKey [ChEBI:] xref: Beilstein:11604429 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15346 ! coenzyme A [Term] id: CHEBI:57288 name: acetyl-CoA(4-) def: "Tetraanion of acetyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4/t13-,16-,17-,18+,22-/m1/s1/fC23H34N7O17P3S/h25-26H,24H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSLZBFCDCINBPY-VOPKFIECDG" RELATED InChIKey [ChEBI:] xref: Beilstein:8468140 "Beilstein Registry Number" is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15351 ! acetyl-CoA [Term] id: CHEBI:57289 name: blasticidin S(1+) def: "Conjugate acid of blasticidin S." [] synonym: "(2S,3S,6R)-3-[(5-{[amino(iminio)methyl](methyl)amino}-3-azanuimylpentanoyl)amino]-6-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,6-dihydro-2H-pyran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N8O5" RELATED FORMULA [ChEBI:] synonym: "CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p+1/t9?,10-,13+,14-/m0/s1/fC17H27N8O5/h18,22H,19-21H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXNPLSGKWMLZPZ-JVOLBPHRDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35286 ! iminium ion relationship: is_conjugate_acid_of CHEBI:15353 ! blasticidin S [Term] id: CHEBI:57290 name: hydroxyacetone phosphate(2-) def: "Dianion of hydroxyacetone phosphate." [] synonym: "2-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2/fC3H5O5P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YUDNQQJOVFPCTF-FYSVXGADCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15362 ! hydroxyacetone phosphate [Term] id: CHEBI:57291 name: 3-oxopristanoyl-CoA(4-) def: "Tetraanion of 3-oxopristanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H66N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1/fC40H66N7O18P3S/h42-43H,41H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NQFYRDGBRBDQQG-KDSYVZQPDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15371 ! 3-oxopristanoyl-CoA [Term] id: CHEBI:57292 name: succinyl-CoA(5-) def: "Pentaanion of succinyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups as well as the carboxy function." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1/fC25H35N7O19P3S/h27-28H,26H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=VNOYUJKHFWYWIR-GACUVPLSDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15380 ! succinyl-CoA [Term] id: CHEBI:57293 name: (+)-bornyl diphosphate(3-) def: "Trication of (+)-bornyl diphosphate." [] synonym: "(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC2CCC1(C)C2(C)C)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1/fC10H17O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=VZPAJODTZAAANV-MIGQNCHNDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15395 ! (+)-bornyl diphosphate [Term] id: CHEBI:57294 name: (+)-dihydrokaempferol 7-oxoanion def: "Conjugate base of (+)-dihydrokaempferol." [] synonym: "(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/p-1/t14-,15+/m0/s1/fC15H11O6/h17h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PADQINQHPQKXNL-PCUQRLEADJ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:15401 ! (+)-dihydrokaempferol [Term] id: CHEBI:57295 name: (-)-ephedrinium def: "Conjugate acid of (-)-ephedrine." [] synonym: "(1R,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16NO" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1/fC10H16NO/h11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWGRBVOPPLSCSI-JLXNSSSQDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4921787 "Beilstein Registry Number" xref: Gmelin:2740959 "Gmelin Registry Number" is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:15407 ! (-)-ephedrine [Term] id: CHEBI:57296 name: (-)-ureidoglycolate def: "Conjugate base of (-)-ureidoglycolic acid." [] synonym: "(2S)-(carbamoylamino)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1/fC3H5N2O4/h5H,4H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWZYYCVIOKVTII-BKKXOEGIDZ" RELATED InChIKey [ChEBI:] synonym: "NC(=O)N[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15412 ! (-)-ureidoglycolic acid [Term] id: CHEBI:57297 name: ent-kaur-16-en-19-oate def: "Conjugate base of ent-kaur-16-en-19-oic acid." [] synonym: "[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "ent-kaur-16-en-19-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14?,15-,16-,18+,19+,20+/m0/s1/fC20H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NIKHGUQULKYIGE-HTCCDWJBDM" RELATED InChIKey [ChEBI:] xref: Beilstein:7141541 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15417 ! ent-kaur-16-en-19-oic acid [Term] id: CHEBI:57298 name: ent-7alpha-hydroxykaur-16-en-19-oate def: "Conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid." [] synonym: "[H][C@]12C[C@H](O)[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "C20H29O3" RELATED FORMULA [ChEBI:] synonym: "ent-7alpha-hydroxykaur-16-en-19-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13?,14-,15-,16-,18-,19+,20-/m0/s1/fC20H29O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KMLXVEXJZSTMBV-OXGZNPQTDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15419 ! ent-7alpha-hydroxykaur-16-en-19-oic acid [Term] id: CHEBI:57299 name: ATP(3-) def: "Trianion of adenosine 5'-triphosphate." [] synonym: "C10H13N5O13P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H13N5O13P3/h18H,11H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKHQWZAMYRWXGA-RPUZAAIADS" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:9535056 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15422 ! ATP [Term] id: CHEBI:57300 name: clavaminic acid zwitterion def: "Zwitterionic form of clavaminic acid." [] synonym: "(2S,3Z,5S)-3-(2-azaniumylethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC(=O)N1[C@H](C([O-])=O)\\C(O2)=C\\C[NH3+]" RELATED SMILES [ChEBI:] synonym: "C8H10N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQHALSXZONOXGJ-ZINMUKSFDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15423 ! clavaminic acid [Term] id: CHEBI:57301 name: dihydroclavaminic acid zwitterion def: "Zwitterionic form of dihydroclavaminic acid." [] synonym: "(2S,3R,5S)-3-(2-azaniumylethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC(=O)N1[C@@H]([C@@H](CC[NH3+])O2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H12N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=BONQGFBLZGPXMG-ZLIJPSRTDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15424 ! dihydroclavaminic acid [Term] id: CHEBI:57302 name: proclavaminic acid zwitterion def: "Zwitterionic form of proclavaminic acid." [] synonym: "(2S,3R)-5-azaniumyl-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-azaniumyl-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H14N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NMCINKPVAOXDJH-XBHOSWNVDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15425 ! proclavaminic acid [Term] id: CHEBI:57303 name: deoxyamidinoproclavaminic acid zwitterion def: "Zwitterionic form of deoxyamidinoproclavaminic acid." [] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1/f/h12H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UYADDEKIZFRINK-ZATWQYAJDV" RELATED InChIKey [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:15426 ! deoxyamidinoproclavaminic acid [Term] id: CHEBI:57304 name: N(2)-(2-carboxyethyl)-L-arginine dizwitterion def: "Zwitterionic form of N(2)-(2-carboxyethyl)-L-arginine." [] synonym: "(2S)-5-{[amino(iminio)methyl]amino}-2-[(2-carboxylatoethyl)azaniumyl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18N4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1/f/h12-13H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OHWCFZJEIHZWMN-QNOURDBQDL" RELATED InChIKey [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15427 ! N(2)-(2-carboxyethyl)-L-arginine [Term] id: CHEBI:57305 name: glycine zwitterion synonym: "[NH3+]CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=DHMQDGOQFOQNFH-TULZNQERCP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15428 ! glycine [Term] id: CHEBI:57306 name: protoporphyrin(2-) def: "Dicarboxylate anion of protoporphyrin." [] synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32N4O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/fC34H32N4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KSFOVUSSGSKXFI-NXDQBDRQDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:3897489 "Beilstein Registry Number" xref: Beilstein:9313467 "Beilstein Registry Number" is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:15430 ! protoporphyrin [Term] id: CHEBI:57307 name: protoporphyrinogen(2-) def: "Dicarboxylate anion of protoporphyrinogen." [] synonym: "3,3'-(8,13-diethynyl-3,7,12,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-diyl)dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H38N4O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2/fC34H38N4O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UHSGPDMIQQYNAX-GXJMQKCQCG" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:15435 ! protoporphyrinogen [Term] id: CHEBI:57308 name: uroporphyrinogen III(8-) def: "Octacarboxylate anion of uroporphyrinogen III." [] synonym: "3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C40H36N4O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/fC40H36N4O16/q-8" RELATED InChI [ChEBI:] synonym: "InChIKey=HUHWZXWWOFSFKF-IMSAEVDDCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:15437 ! uroporphyrinogen III [Term] id: CHEBI:57309 name: coproporphyrinogen III(4-) def: "Tetracarboxylate anion of coproporphyrinogen III." [] synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H40N4O8" RELATED FORMULA [ChEBI:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/fC36H40N4O8/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NIUVHXTXUXOFEB-AYGCPYIICB" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:15439 ! coproporphyrinogen III [Term] id: CHEBI:57310 name: presqualene diphosphate(3-) synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1/fC30H49O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ATZKAUGGNMSCCY-CVDKCIOVDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15442 ! presqualene diphosphate [Term] id: CHEBI:57311 name: (1-hydroxycyclohexyl)acetyl-CoA(4-) def: "Tetraanion of (1-hydroxycyclohexyl)acetyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1/fC29H44N7O18P3S/h31-32H,30H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PWNCFVRYBIYOCK-GWHBYNBDDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15448 ! (1-hydroxycyclohexyl)acetyl-CoA [Term] id: CHEBI:57312 name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-) def: "Tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1/fC26H40N7O18P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PEKYNTFSOBAABV-SSWPEMHSDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15449 ! (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA [Term] id: CHEBI:57313 name: (2R)-2-methylacyl-CoA(4-) def: "The tetraanion of a (2R)-2-methylacyl-CoA compound." [] synonym: "C24H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15450 ! (2R)-2-methylacyl-CoA [Term] id: CHEBI:57314 name: (2S)-2-methylacyl-CoA(4-) def: "The tetraanion of a (2S)-2-methylacyl-CoA compound." [] synonym: "C24H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15451 ! (2S)-2-methylacyl-CoA [Term] id: CHEBI:57315 name: (R)-3-hydroxybutanoyl-CoA(4-) def: "Tetraanion of (R)-3-hydroxybutanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1/fC25H38N7O18P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-OHIZGPRSDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15452 ! (R)-3-hydroxybutanoyl-CoA [Term] id: CHEBI:57316 name: (S)-3-hydroxybutanoyl-CoA(4-) def: "Tetraanion of (S)-3-hydroxybutanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1/fC25H38N7O18P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QHHKKMYHDBRONY-PQFUGHLKDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15453 ! (S)-3-hydroxybutanoyl-CoA [Term] id: CHEBI:57317 name: (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-) def: "Pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H35N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1/fC25H35N7O20P3S/h27-28H,26H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=HJQWLHMLMCDAEL-MHHKYOGLDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15454 ! (3S)-3-carboxy-3-hydroxypropanoyl-CoA [Term] id: CHEBI:57318 name: (S)-3-hydroxyacyl-CoA(4-) def: "The tetraanion of an (S)-3-hydroxyacyl-CoA compound." [] synonym: "C24H35N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15455 ! (S)-3-hydroxyacyl-CoA [Term] id: CHEBI:57319 name: (R)-3-hydroxyacyl-CoA(4-) def: "The tetraanion of an (R)-3-hydroxyacyl-CoA compound." [] synonym: "C24H35N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15456 ! (R)-3-hydroxyacyl-CoA [Term] id: CHEBI:57320 name: citramalyl-CoA(5-) def: "Pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylato-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26?/m1/s1/fC26H37N7O20P3S/h28-29H,27H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-DNQWQTOADN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15457 ! citramalyl-CoA [Term] id: CHEBI:57321 name: (3S)-citryl-CoA(6-) def: "Hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H36N7O22P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27-/m1/s1/fC27H36N7O22P3S/h29-30H,28H2/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=IHVFHZGGMJDGGZ-WCJNVISEDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15459 ! (3S)-citryl-CoA [Term] id: CHEBI:57322 name: trans-tetradec-11-enoyl-CoA(4-) def: "Tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5+/t24-,28-,29-,30+,34-/m1/s1/fC35H56N7O17P3S/h37-38H,36H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-CMQUGTCYDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15460 ! trans-tetradec-11-enoyl-CoA [Term] id: CHEBI:57323 name: cis-tetradec-11-enoyl-CoA(4-) def: "Tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H56N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1/fC35H56N7O17P3S/h37-38H,36H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WFGNMSCJASVFQK-VRXRUMLODG" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15461 ! cis-tetradec-11-enoyl-CoA [Term] id: CHEBI:57324 name: cinnamoyl-CoA(4-) def: "Tetraanion of cinnamoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C30H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1/fC30H38N7O17P3S/h32-33H,31H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JVNVHNHITFVWIX-MHSHZCHJDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15463 ! cinnamoyl-CoA [Term] id: CHEBI:57325 name: (E,E)-piperonyl-CoA(4-) def: "Tetraanion of (E,E)-piperonyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H40N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1/fC33H40N7O19P3S/h35-36H,34H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GEVZCNXLEOONCV-RWOVANAFDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15464 ! (E,E)-piperonyl-CoA [Term] id: CHEBI:57326 name: (R)-methylmalonyl-CoA(5-) def: "Pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1/fC25H35N7O19P3S/h27-28H,26H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-OTCNCTLGDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15465 ! (R)-methylmalonyl-CoA [Term] id: CHEBI:57327 name: (S)-methylmalonyl-CoA(5-) def: "Pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C25H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1/fC25H35N7O19P3S/h27-28H,26H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=MZFOKIKEPGUZEN-KBYNMRGRDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15466 ! (S)-methylmalonyl-CoA [Term] id: CHEBI:57328 name: 3'-dephospho-CoA(2-) def: "Dianion of 3'-dephospho-CoA." [] synonym: "adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H33N7O13P2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1/fC21H33N7O13P2S/h23-24H,22H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KDTSHFARGAKYJN-DMOJYUDHDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15468 ! 3'-dephospho-CoA [Term] id: CHEBI:57329 name: 2,4-dichlorobenzoyl-CoA(4-) def: "Tetraanion of 2,4-dichlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H34Cl2N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1/fC28H34Cl2N7O17P3S/h32-33H,31H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MBVYUVNTXZVQRL-GMNVFVMTDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15470 ! 2,4-dichlorobenzoyl-CoA [Term] id: CHEBI:57330 name: trans-dodec-2-enoyl-CoA(4-) def: "Tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1/fC33H52N7O17P3S/h35-36H,34H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IRFYVBULXZMEDE-URPUBYJWDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15471 ! trans-dodec-2-enoyl-CoA [Term] id: CHEBI:57331 name: anthranilyl-CoA(4-) synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1/fC28H37N8O17P3S/h31-32H,30H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XLURBJBQJZCJHJ-TXIGJFJADQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15472 ! anthranilyl-CoA [Term] id: CHEBI:57332 name: crotonoyl-CoA(4-) def: "Tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b5-4+/t14-,18-,19-,20+,24-/m1/s1/fC25H36N7O17P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-UXZHDCIHDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15473 ! crotonoyl-CoA [Term] id: CHEBI:57333 name: 2-furoyl-CoA(4-) def: "Tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1/fC26H34N7O18P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IIKOXWXMCPEVLL-LPKPUNJIDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15474 ! 2-furoyl-CoA [Term] id: CHEBI:57334 name: 2-hydroxyphytanoyl-CoA(4-) def: "Tetraanion of 2-hydroxyphytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H70N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1/fC41H70N7O18P3S/h43-44H,42H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WNVFJMYPVBOLKV-QSIJHUDEDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15475 ! 2-hydroxyphytanoyl-CoA [Term] id: CHEBI:57335 name: 2-methylacetoacetyl-CoA(4-) def: "Tetraanion of 2-methylacetoacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1/fC26H38N7O18P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NHNODHRSCRALBF-QOUUTIOPDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15476 ! 2-methylacetoacetyl-CoA [Term] id: CHEBI:57336 name: 2-methylbutanoyl-CoA(4-) def: "Tetraanion of 2-methylbutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1/fC26H40N7O17P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LYNVNYDEQMMNMZ-WCMSADFJDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15477 ! 2-methylbutanoyl-CoA [Term] id: CHEBI:57337 name: 2-methylcrotonoyl-CoA(4-) def: "Tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1/fC26H38N7O17P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=PMWATMXOQQZNBX-WMEZCORFDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15478 ! 2-methylcrotonoyl-CoA [Term] id: CHEBI:57338 name: isobutyryl-CoA(4-) def: "Tetraanion of isobutyryl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1/fC25H38N7O17P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=AEWHYWSPVRZHCT-YSZXROGDDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15479 ! isobutyryl-CoA [Term] id: CHEBI:57339 name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-) synonym: "CC(C)=CCC\\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1/fC32H45N7O19P3S/h34-35H,33H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=BVEJAKPMABGOEE-NASYKNLTDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15480 ! 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA [Term] id: CHEBI:57340 name: 3-hydroxy-2-methylpropanoyl-CoA(4-) def: "Tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1/fC25H38N7O18P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WWEOGFZEFHPUAM-LFEJHNSWDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15481 ! 3-hydroxy-2-methylpropanoyl-CoA [Term] id: CHEBI:57341 name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-) def: "Pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxylatomethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H47N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1/fC32H47N7O20P3S/h34-35H,33H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=ATTJZXQHBIJXLV-DAZPOGGIDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15483 ! 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA [Term] id: CHEBI:57342 name: 3-hydroxybenzoyl-CoA(4-) def: "Tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1/fC28H36N7O18P3S/h30-31H,29H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JTBCMZVWWNFUFR-AMQZOOIPDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15484 ! 3-hydroxybenzoyl-CoA [Term] id: CHEBI:57343 name: 3-hydroxypimeloyl-CoA(5-) def: "Pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" RELATED [ChEBI:] synonym: "C28H41N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1/fC28H41N7O20P3S/h30-31H,29H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=VGEBXBQECGWCRH-ULPHVOFYDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15485 ! 3-hydroxypimeloyl-CoA [Term] id: CHEBI:57344 name: 3-methylbut-2-enoyl-CoA(4-) def: "Tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1/fC26H38N7O17P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BXIPALATIYNHJN-VDNJIQIJDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15486 ! 3-methylbut-2-enoyl-CoA [Term] id: CHEBI:57345 name: 3-isovaleryl-CoA(4-) def: "Tetraanion of 3-isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1/fC26H40N7O17P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UYVZIWWBJMYRCD-WMFOSGMNDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15487 ! 3-isovaleryl-CoA [Term] id: CHEBI:57346 name: trans-3-methylglutaconyl-CoA(5-) def: "Pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxylato-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-8+/t15-,20-,21-,22+,26-/m1/s1/fC27H37N7O19P3S/h29-30H,28H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMMFWDHIXCPOHZ-DGRFHHCUDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15488 ! trans-3-methylglutaconyl-CoA [Term] id: CHEBI:57347 name: 3-oxoacyl-CoA(4-) def: "The tetraanion of a 3-oxoacyl-CoA compound." [] synonym: "C24H33N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15489 ! 3-oxoacyl-CoA [Term] id: CHEBI:57348 name: 3-oxoadipyl-CoA(5-) def: "Pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/m1/s1/fC27H37N7O20P3S/h29-30H,28H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=VKKKAAPGXHWXOO-MSAMFEJCDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15490 ! 3-oxoadipyl-CoA [Term] id: CHEBI:57349 name: 3-oxopalmitoyl-CoA(4-) synonym: "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1/fC37H60N7O18P3S/h39-40H,38H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMPLXPCRJOSHL-NNPLMNTPDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15491 ! 3-oxopalmitoyl-CoA [Term] id: CHEBI:57350 name: 3-oxopimeloyl-CoA(5-) def: "Pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H39N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t16-,21-,22-,23+,27-/m1/s1/fC28H39N7O20P3S/h30-31H,29H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=KJXFOFKTZDJLMQ-MPKXLFSWDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15492 ! 3-oxopimeloyl-CoA [Term] id: CHEBI:57351 name: 4,8,12-trimethyltridecanoyl-CoA(4-) def: "Tetraanion of 4,8,12-trimethyltridecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1/fC37H62N7O17P3S/h39-40H,38H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYUOZFCHODHLHG-RCKYJDMKDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15495 ! 4,8,12-trimethyltridecanoyl-CoA [Term] id: CHEBI:57352 name: 4-aminobutanoyl-CoA(3-) def: "Trianion of 4-aminobutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions and protonation of the amino group." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t14-,18-,19-,20+,24-/m1/s1/fC25H40N8O17P3S/h26,28-29H,27H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHFBTTVZSVBPFP-LMXXTEMEDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15496 ! 4-aminobutanoyl-CoA [Term] id: CHEBI:57353 name: trans-4-carboxybut-2-enoyl-CoA(5-) def: "Pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylatobut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1/fC26H35N7O19P3S/h28-29H,27H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=URTLOTISFJPPOU-TUVCUZLADI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15497 ! trans-4-carboxybut-2-enoyl-CoA [Term] id: CHEBI:57354 name: 4-chlorobenzoyl-CoA(4-) def: "Tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H35ClN7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1/fC28H35ClN7O17P3S/h31-32H,30H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DEPSOKCZMQPCBI-JGMBCEGQDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15498 ! 4-chlorobenzoyl-CoA [Term] id: CHEBI:57355 name: 4-coumaroyl-CoA(4-) def: "Tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1/fC30H38N7O18P3S/h32-33H,31H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DMZOKBALNZWDKI-XVCXXYHMDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15499 ! 4-coumaroyl-CoA [Term] id: CHEBI:57356 name: 4-hydroxybenzoyl-CoA(4-) def: "Tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1/fC28H36N7O18P3S/h30-31H,29H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=LTVXPVBFJBTNIJ-AMQZOOIPDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15500 ! 4-hydroxybenzoyl-CoA [Term] id: CHEBI:57357 name: 5-hydroxypentanoyl-CoA(4-) def: "Tetraanion of 5-hydroxypentanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t15-,19-,20-,21+,25-/m1/s1/fC26H40N7O18P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=AMSWDUXCNHIVFP-XZMAXBTFDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15501 ! 5-hydroxypentanoyl-CoA [Term] id: CHEBI:57358 name: 5-hydroxythiophene-2-carbonyl-CoA(5-) def: "Pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-oxidothiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33N7O18P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])s1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1/fC26H33N7O18P3S2/h35h,28-29H,27H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NVBINDTXSDBAEW-GHLOQGLHDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15502 ! 5-hydroxythiophene-2-carbonyl-CoA [Term] id: CHEBI:57359 name: 2,3-didehydropimeloyl-CoA(5-) def: "Pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H39N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1/fC28H39N7O19P3S/h30-31H,29H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=JLSPXYVUFSDGNY-VYNFAHEYDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15503 ! 2,3-didehydropimeloyl-CoA [Term] id: CHEBI:57360 name: pimeloyl-CoA(5-) def: "Pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C28H41N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1/fC28H41N7O19P3S/h30-31H,29H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=LYCRXMTYUZDUGA-BLYAENBHDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15504 ! pimeloyl-CoA [Term] id: CHEBI:57361 name: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-) def: "Tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1/fC28H40N7O18P3S/h30-31H,29H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCJUEJWJADAGR-VFVLTFMYDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15505 ! 6-hydroxycyclohex-1-ene-1-carbonyl-CoA [Term] id: CHEBI:57362 name: beta-alanyl-CoA(3-) synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t13-,17-,18-,19+,23-/m1/s1/fC24H38N8O17P3S/h25,27-28H,26H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RUWSXZUPLIXLGD-KGLIFGEVDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15507 ! beta-alanyl-CoA [Term] id: CHEBI:57363 name: gamma-linolenoyl-CoA(4-) def: "Tetraanion of gamma-linolenoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H60N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1/fC39H60N7O17P3S/h41-42H,40H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XZQYPTBYQYZGRU-NZPROIOVDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15508 ! gamma-linolenoyl-CoA [Term] id: CHEBI:57364 name: 2-succinylbenzoyl-CoA(5-) def: "Pentaanion of 2-succinylbenzoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxylatopropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H39N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1/fC32H39N7O20P3S/h34-35H,33H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=AVOVYFCDODUXLY-WHYGCROCDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15509 ! 2-succinylbenzoyl-CoA [Term] id: CHEBI:57365 name: 5-hydroxy-2-furoyl-CoA(5-) def: "Pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-oxidofuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H33N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1/fC26H33N7O19P3S/h35h,28-29H,27H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=IDJHMFITFRNMIE-HYLIBBHADH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15510 ! 5-hydroxy-2-furoyl-CoA [Term] id: CHEBI:57366 name: L-3-aminobutanoyl-CoA(3-) def: "Trianion of L-3-aminobutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H40N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1/fC25H40N8O17P3S/h26,28-29H,27H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CCSDHAPTHIKZLY-GIPJLLGADD" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15512 ! L-3-aminobutanoyl-CoA [Term] id: CHEBI:57367 name: acryloyl-CoA(4-) def: "Tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H34N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1/fC24H34N7O17P3S/h26-27H,25H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=POODSGUMUCVRTR-QCYYTMTMDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15513 ! acryloyl-CoA [Term] id: CHEBI:57368 name: arachidonoyl-CoA(4-) def: "Tetraanion of arachidonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1/fC41H62N7O17P3S/h43-44H,42H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JDEPVTUUCBFJIW-WYHBRRDJDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15514 ! arachidonoyl-CoA [Term] id: CHEBI:57369 name: benzoyl-CoA(4-) def: "Tetraanion of benzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1/fC28H36N7O17P3S/h30-31H,29H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VEVJTUNLALKRNO-GQRUKXAGDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15515 ! benzoyl-CoA [Term] id: CHEBI:57370 name: biotinyl-CoA(4-) def: "Tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H46N9O18P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-4/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1/fC31H46N9O18P3S2/h33-34,38-39H,32H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=WNMONPKUDXWVKE-RRFCXKSHDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15516 ! biotinyl-CoA [Term] id: CHEBI:57371 name: butyryl-CoA(4-) def: "Tetraanion of butyryl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1/fC25H38N7O17P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=CRFNGMNYKDXRTN-IVGXZMHQDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15517 ! butyryl-CoA [Term] id: CHEBI:57372 name: caffeoyl-CoA(4-) def: "Tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "C30H38N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1/fC30H38N7O19P3S/h32-33H,31H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QHRGJMIMHCLHRG-ACSSLWBRDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15518 ! caffeoyl-CoA [Term] id: CHEBI:57373 name: choloyl-CoA(4-) def: "Tetraanion of choloyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C45H70N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1/fC45H70N7O20P3S/h47-48H,46H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKWNOTQHFKYUNU-YUIQKAALDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15519 ! choloyl-CoA [Term] id: CHEBI:57374 name: cyclohexa-1,5-diene-1-carbonyl-CoA(4-) def: "Tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1/fC28H38N7O17P3S/h30-31H,29H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=IHXBZDHPKCDGKN-SYJQDWHADA" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15520 ! cyclohexa-1,5-diene-1-carbonyl-CoA [Term] id: CHEBI:57375 name: lauroyl-CoA(4-) def: "Tetraanion of lauroyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H54N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1/fC33H54N7O17P3S/h35-36H,34H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YMCXGHLSVALICC-BLLVLPHKDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15521 ! lauroyl-CoA [Term] id: CHEBI:57376 name: formyl-CoA(4-) def: "Tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C22H32N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-4/t12-,15-,16-,17+,21-/m1/s1/fC22H32N7O17P3S/h24-25H,23H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SXMOKYXNAPLNCW-KNUXKAKADC" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15522 ! formyl-CoA [Term] id: CHEBI:57377 name: geranoyl-CoA(4-) def: "Tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2E)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H46N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-13+/t20-,24-,25-,26+,30-/m1/s1/fC31H46N7O17P3S/h33-34H,32H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FWLPCGPDGSQPGT-DMTZCAQPDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15523 ! geranoyl-CoA [Term] id: CHEBI:57378 name: glutaryl-CoA(5-) def: "Pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxylatobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,19-,20-,21+,25-/m1/s1/fC26H37N7O19P3S/h28-29H,27H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=SYKWLIJQEHRDNH-YMGQSYGPDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15524 ! glutaryl-CoA [Term] id: CHEBI:57379 name: palmitoyl-CoA(4-) def: "Tetraanion of palmitoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1/fC37H62N7O17P3S/h39-40H,38H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MNBKLUUYKPBKDU-ISDMVSPGDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15525 ! palmitoyl-CoA [Term] id: CHEBI:57380 name: icosanoyl-CoA(4-) def: "Tetraanion of icosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H70N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t30-,34-,35-,36+,40-/m1/s1/fC41H70N7O17P3S/h43-44H,42H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JYLSVNBJLYCSSW-KUFFOGJSDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:15527 ! icosanoyl-CoA is_a: CHEBI:58946 ! acyl-CoA oxoanion [Term] id: CHEBI:57381 name: itaconyl-CoA(5-) def: "Pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,18-,19-,20+,24-/m1/s1/fC26H35N7O19P3S/h28-29H,27H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=NFVGYLGSSJPRKW-OKPXOSOUDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15528 ! itaconyl-CoA [Term] id: CHEBI:57382 name: lactoyl-CoA(4-) def: "Tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1/fC24H36N7O18P3S/h26-27H,25H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=VIWKEBOLLIEAIL-ODHOJPHTDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15529 ! lactoyl-CoA [Term] id: CHEBI:57383 name: linoleoyl-CoA(4-) def: "Tetraanion of linoleoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H62N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1/fC39H62N7O17P3S/h41-42H,40H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YECLLIMZHNYFCK-KWNDXAPLDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15530 ! linoleoyl-CoA [Term] id: CHEBI:57384 name: malonyl-CoA(4-) def: "Pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatoacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H33N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,17-,18-,19+,23-/m1/s1/fC24H33N7O19P3S/h26-27H,25H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=LTYOQGRJFJAKNA-JNFXLHHADS" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15531 ! malonyl-CoA [Term] id: CHEBI:57385 name: myristoyl-CoA(4-) def: "Tetraanion of myristoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H58N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/t24-,28-,29-,30+,34-/m1/s1/fC35H58N7O17P3S/h37-38H,36H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DUAFKXOFBZQTQE-SUYDSDBEDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15532 ! myristoyl-CoA [Term] id: CHEBI:57386 name: octanoyl-CoA(4-) def: "Tetraanion of octanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H46N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1/fC29H46N7O17P3S/h31-32H,30H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMZYOXOBSXMII-OPSKABPCDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15533 ! octanoyl-CoA [Term] id: CHEBI:57387 name: oleoyl-CoA(4-) def: "Tetraanion of oleoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H64N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1/fC39H64N7O17P3S/h41-42H,40H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XDUHQPOXLUAVEE-WLDKBAANDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15534 ! oleoyl-CoA [Term] id: CHEBI:57388 name: oxalyl-CoA(5-) def: "Pentaanion of oxalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "C23H31N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1/fC23H31N7O19P3S/h25-26H,24H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXMZFTWJVBUHP-XDFPPHCEDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15535 ! oxalyl-CoA [Term] id: CHEBI:57389 name: pentanoyl-CoA(4-) def: "Tetranion of pentanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H40N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1/fC26H40N7O17P3S/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RXUATCUKICAIOA-WMFOSGMNDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15536 ! pentanoyl-CoA [Term] id: CHEBI:57390 name: phenylacetyl-CoA(4-) def: "Tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H38N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1/fC29H38N7O17P3S/h31-32H,30H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIGIFDRJFZYEEQ-HRWKBMRVDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15537 ! phenylacetyl-CoA [Term] id: CHEBI:57391 name: phytanoyl-CoA(4-) def: "Tetraanion of phytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C41H70N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1/fC41H70N7O17P3S/h43-44H,42H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NRJQGHHZMSOUEN-OLBYXIGNDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15538 ! phytanoyl-CoA [Term] id: CHEBI:57392 name: propionyl-CoA(4-) def: "Tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1/fC24H36N7O17P3S/h26-27H,25H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QAQREVBBADEHPA-FUXXVVDXDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15539 ! propionyl-CoA [Term] id: CHEBI:57393 name: sinapoyl-CoA(4-) def: "Tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1/fC32H42N7O20P3S/h34-35H,33H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RBFUWESMWRUGFY-BDFDOVCODQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15540 ! sinapoyl-CoA [Term] id: CHEBI:57394 name: stearoyl-CoA(4-) def: "Tetraanion of stearoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H66N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1/fC39H66N7O17P3S/h41-42H,40H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SIARJEKBADXQJG-NZOJQURHDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15541 ! stearoyl-CoA [Term] id: CHEBI:57395 name: thiophene-2-carbonyl-CoA(4-) def: "Tetraanion of thiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34N7O17P3S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1/fC26H34N7O17P3S2/h28-29H,27H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=APTYNAZODMUFPO-JNWNKKEKDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:15542 ! thiophene-2-carbonyl-CoA [Term] id: CHEBI:57396 name: vinylacetyl-CoA(4-) def: "Tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1/fC25H36N7O17P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UATIGEHITDTAGF-PIWALHGXDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:15543 ! vinylacetyl-CoA is_a: CHEBI:58946 ! acyl-CoA oxoanion [Term] id: CHEBI:57397 name: prostaglandin E1(1-) def: "Conjugate base of prostaglandin E1." [] synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1/fC20H33O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GMVPRGQOIOIIMI-DMOCKZONDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15544 ! prostaglandin E1 [Term] id: CHEBI:57398 name: prostaglandin A1(1-) def: "Conjugate base of prostaglandin A1." [] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1/fC20H31O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGKHCLZFGPIKKU-MMFGNTCRDO" RELATED InChIKey [ChEBI:] synonym: "prostaglandin A1 anion" RELATED [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15545 ! prostaglandin A1 [Term] id: CHEBI:57399 name: prostaglandin C1(1-) def: "Conjugate base of prostaglandin C1." [] synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1/fC20H31O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUIBPGHAXSCVRF-WTUNCOFGDT" RELATED InChIKey [ChEBI:] synonym: "prostaglandin C1 anion" RELATED [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15546 ! prostaglandin C1 [Term] id: CHEBI:57400 name: 15-dehydro-prostaglandin E2(1-) def: "Conjugate base of 15-dehydro-prostaglandin E2." [] synonym: "(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "15-dehydro-prostaglandin E2 anion" RELATED [ChEBI:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1/fC20H29O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRTJDWROBKPZNV-FFUKYCMIDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15547 ! 15-dehydro-prostaglandin E2 [Term] id: CHEBI:57401 name: 15-dehydro-prostaglandin E1(1-) def: "Conjugate base of 15-dehydro-prostaglandin E1." [] synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "15-dehydro-prostaglandin E1 anion" RELATED [ChEBI:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1/fC20H31O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VXPBDCBTMSKCKZ-HCQHQEJRDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15548 ! 15-dehydro-prostaglandin E1 [Term] id: CHEBI:57402 name: 13,14-dihydro-15-oxo-prostaglandin E2(1-) def: "Conjugate base of 13,14-dihydro-15-oxo-prostaglandin E2." [] synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1/fC20H31O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUJMXIQZWPZMNQ-DCMQNTTJDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15550 ! 13,14-dihydro-15-oxo-prostaglandin E2 [Term] id: CHEBI:57403 name: prostaglandin I2(1-) def: "Conjugate base of prostaglandin I2." [] synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1/fC20H31O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KAQKFAOMNZTLHT-RGICXJPQDB" RELATED InChIKey [ChEBI:] synonym: "prostaglandin I2 anion" RELATED [ChEBI:] xref: Beilstein:8135954 "Beilstein Registry Number" is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15552 ! prostaglandin I2 [Term] id: CHEBI:57404 name: prostaglandin F2alpha(1-) def: "Conjugate base of prostaglandin F2alpha." [] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/fC20H33O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PXGPLTODNUVGFL-NZCAYYATDT" RELATED InChIKey [ChEBI:] synonym: "prostaglandin F2alpha anion" RELATED [ChEBI:] xref: Beilstein:6438364 "Beilstein Registry Number" is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15553 ! prostaglandin F2alpha [Term] id: CHEBI:57405 name: prostaglandin H2(1-) def: "Conjugate base of prostaglandin H2." [] synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/fC20H31O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIBNHAJFJUQSRA-FXNFXWSLDX" RELATED InChIKey [ChEBI:] synonym: "prostaglandin H2 anion" RELATED [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15554 ! prostaglandin H2 [Term] id: CHEBI:57406 name: prostaglandin D2(1-) def: "Conjugate base of prostaglandin D2." [] synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC([O-])=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/fC20H31O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHMBVRSPMRCCGG-KRLYVPILDM" RELATED InChIKey [ChEBI:] synonym: "prostaglandin D2 anion" RELATED [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15555 ! prostaglandin D2 [Term] id: CHEBI:57407 name: 15-dehydro-prostaglandin I2(1-) def: "Conjugate base of 15-dehydro-prostaglandin I2." [] synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1/fC20H29O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCLHGWBUIYKBPM-WMEOSOHVDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15556 ! 15-dehydro-prostaglandin I2 [Term] id: CHEBI:57408 name: 15-dehydro-prostaglandin D2(1-) def: "Conjugate base of 15-dehydro-prostaglandin D2." [] synonym: "(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC([O-])=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1/fC20H29O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XEQAHADLFLAPQL-OXMOVIIMDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:59326 ! prostaglandin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15557 ! 15-dehydro-prostaglandin D2 [Term] id: CHEBI:57409 name: 15(S)-HETE(1-) def: "Conjugate base of 15(S)-HETE." [] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H31O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/fC20H31O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JSFATNQSLKRBCI-CMYMXZKTDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15558 ! 15(S)-HETE [Term] id: CHEBI:57410 name: 15-oxo-ETE(1-) def: "Conjugate base of 15-oxo-ETE." [] synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/fC20H29O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGJTUEISKATQSM-VRJJFKSPDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15559 ! 15-oxo-ETE [Term] id: CHEBI:57411 name: (15Z)-12-oxophyto-10,15-dienoate def: "Conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid." [] synonym: "8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1/fC18H27O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-HMCIQBAADY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15560 ! (15Z)-12-oxophyto-10,15-dienoic acid [Term] id: CHEBI:57412 name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate def: "Conjugate base of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid." [] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1/fC8H6O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UKFMEOHAOCKDOL-VSULVWPVDX" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:15564 ! (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid [Term] id: CHEBI:57413 name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate def: "Conjugate base of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid." [] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1/fC7H11O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PTPROPUVXIZJPL-ZWTPVETGDW" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15566 ! (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid [Term] id: CHEBI:57414 name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate def: "Conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid." [] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1/fC7H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYPXGAVDTZXOLE-COWYDQMHDN" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CC[C@@H](CC1=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15567 ! (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid [Term] id: CHEBI:57415 name: N-(carboxylatoaminomethyl)urea def: "Conjugate base of N-(carboxyaminomethyl)urea." [] synonym: "(carbamoylamino)methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1/fC3H6N3O3/h5H,4H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEQOQFYJHRGZCD-MFRQEJPTCR" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NCNC([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:15569 ! N-(carboxyaminomethyl)urea [Term] id: CHEBI:57416 name: D-alanine zwitterion def: "Zwitterionic form of D-alanine." [] synonym: "(2R)-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "D-alanine zwitterion" EXACT [IUPAC:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNAYBMKLOCPYGJ-DUOZNTKNDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15570 ! D-alanine [Term] id: CHEBI:57417 name: 2,3-dihydroxybenzoyl 5'-adenylate(1-) def: "Conjugate base of 2,3-dihydroxybenzoyl 5'-adenylate." [] synonym: "5'-O-{[(2,3-dihydroxybenzoyl)oxy]phosphinato}adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N5O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/p-1/t9-,12-,13-,16-/m1/s1/fC17H17N5O10P/h18H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULPVJDOMCRTJSN-ZUJSJRFEDA" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15572 ! 2,3-dihydroxybenzoyl 5'-adenylate [Term] id: CHEBI:57418 name: (2-aminoethyl)phosphonic acid zwitterion def: "Zwitterionic form of (2-aminoethyl)phosphonic acid." [] synonym: "[NH3+]CCP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "C2H8NO3P" RELATED FORMULA [ChEBI:] synonym: "hydrogen (2-azaniumylethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h3-4H" RELATED InChI [ChEBI:] synonym: "InChIKey=QQVDJLLNRSOCEL-ICLDPWEWCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:15573 ! (2-aminoethyl)phosphonic acid [Term] id: CHEBI:57421 name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate def: "Conjugate base of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid." [] synonym: "(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25O3" RELATED FORMULA [ChEBI:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1/fC16H25O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CZRJNVJQSPMQTQ-SDEDNVPKDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15580 ! (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid [Term] id: CHEBI:57422 name: (2R,3S)-2,3-dimethylmalate(2-) def: "Dicarboxylate anion of (2R,3S)-2,3-dimethylmalic acid." [] synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-2,3-dimethylsuccinate" RELATED [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1/fC6H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WTIIULQJLZEHGZ-JBWUPVPRDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:15582 ! (2R,3S)-2,3-dimethylmalic acid [Term] id: CHEBI:57423 name: (R)-2-ethylmalate(2-) def: "Dicarboxylate anion of (R)-2-ethylmalic acid." [] synonym: "(2R)-2-ethyl-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-ethyl-2-hydroxysuccinate" RELATED [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1/fC6H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YVYGHRNLPUMVBU-OXFZGRPWDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:15583 ! (R)-2-ethylmalic acid [Term] id: CHEBI:57424 name: (R)-3,3-dimethylmalate(2-) def: "Dicarboxylate anion of (R)-3,3-dimethylmalic acid." [] synonym: "(3R)-3-hydroxy-2,2-dimethylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxy-2,2-dimethylsuccinate" RELATED [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m0/s1/fC6H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KSAIICDEQGEQBK-DYJGLXEDDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:15587 ! (R)-3,3-dimethylmalic acid [Term] id: CHEBI:57425 name: 3-ethylmalate(2-) def: "Dicarboxylate anion of 3-ethylmalic acid." [] synonym: "2-ethyl-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ethyl-3-hydroxysuccinate" RELATED [ChEBI:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2/fC6H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JUCRENBZZQKFGK-QHAWPZRYCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:15591 ! 3-ethylmalic acid [Term] id: CHEBI:57426 name: sinapoyl (S)-malate(2-) def: "Dicarboxylate anion of sinapic acid (S)-malate ester" [] synonym: "(3S)-4-{4-[(E)-2-carboxylatoethenyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-4-{4-[(E)-2-carboxylatovinyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate" RELATED [ChEBI:] synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoate" RELATED [ChEBI:] synonym: "C15H14O9" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1/fC15H14O9/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SVOZVFTXNDIEBH-BJZQGISEDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:15596 ! sinapic acid (S)-malate ester [Term] id: CHEBI:57427 name: L-leucine zwitterion def: "Zwitterionic form of L-leucine." [] synonym: "(2S)-2-azaniumyl-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=ROHFNLRQFUQHCH-PPVLDBQADB" RELATED InChIKey [ChEBI:] synonym: "leucine zwitterion" RELATED [ChEBI:] xref: Gmelin:363609 "Gmelin Registry Number" is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15603 ! L-leucine [Term] id: CHEBI:57428 name: (3R)-beta-leucine zwitterion def: "Zwitterionic form of (3R)-beta-leucine." [] synonym: "(3R)-3-azaniumyl-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-leucine zwitterion" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GLUJNGJDHCTUJY-CMTRKUPJDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15604 ! (3R)-beta-leucine [Term] id: CHEBI:57429 name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate def: "Tricarboxylate anion of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid." [] synonym: "(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1/fC7H7O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHKPKXCSHMJWCF-GOPJBRGUDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:15607 ! (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid [Term] id: CHEBI:57430 name: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate def: "Tricarboxylate anion of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid." [] synonym: "(1S,2S)-1-decyl-2-hydroxypropane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16+/m1/s1/fC16H25O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQIHPEKINXOMBM-YTOURYITDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:15608 ! (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid [Term] id: CHEBI:57431 name: N-(ammoniomethyl)urea def: "Conjugate acid of N-(aminomethyl)urea." [] synonym: "(azaniumylmethyl)urea" RELATED [ChEBI:] synonym: "(carbamoylamino)methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8N3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1/fC2H8N3O/h3,5H,4H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CKLDBLDTILPFHV-NEENOCQHCH" RELATED InChIKey [ChEBI:] synonym: "N-(azaniumylmethyl)urea" RELATED [ChEBI:] synonym: "NC(=O)NC[NH3+]" RELATED SMILES [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:15609 ! N-(aminomethyl)urea [Term] id: CHEBI:57432 name: gibberellin A12 aldehyde(1-) def: "Conjugate base of gibberellin A12 aldehyde." [] synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate" RELATED [ChEBI:] synonym: "(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H27O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1/fC20H27O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTUNYRXJKLWPY-YDENYIAPDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:59139 ! gibberellin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15610 ! gibberellin A12 aldehyde [Term] id: CHEBI:57433 name: sarcosine zwitterion def: "Zwitterionic form of sarcosine." [] synonym: "(methylammonio)acetate" RELATED [ChEBI:] synonym: "(methylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(methylazaniumyl)acetate" RELATED [ChEBI:] synonym: "C3H7NO2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSYKKLYZXJSNPZ-JLSKMEETCC" RELATED InChIKey [ChEBI:] xref: Gmelin:323777 "Gmelin Registry Number" is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15611 ! sarcosine [Term] id: CHEBI:57434 name: (3S)-3,6-diammoniohexanoate def: "Conjugate acid of (3S)-3,6-diaminohexanoic acid." [] synonym: "(3S)-3,6-diazaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCC[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1/fC6H15N2O2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QKEWQOJCHPFEAF-OEVYGLOMDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:33703 ! amino-acid cation relationship: is_conjugate_acid_of CHEBI:15613 ! (3S)-3,6-diaminohexanoic acid [Term] id: CHEBI:57435 name: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate def: "Tricarboxylate anion of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid." [] synonym: "(1S,2S)-1-decyl-2-hydroxybutane-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27O7" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1/fC17H27O7/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QFOFNCNFUGQWTO-ZLAIDITQDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:15615 ! (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid [Term] id: CHEBI:57436 name: (3S,5S)-3,5-diammoniohexanoate def: "Conjugate acid of (3S,5S)-3,5-diaminohexanoic acid." [] synonym: "(3S,5S)-3,5-diazaniumylhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1/fC6H15N2O2/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NGDLSXMSQYUVSJ-XWPGOFOXDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:33703 ! amino-acid cation relationship: is_conjugate_acid_of CHEBI:15616 ! (3S,5S)-3,5-diaminohexanoic acid [Term] id: CHEBI:57437 name: (2R,3Z)-phycocyanobilin(2-) def: "Dicarboxylate anion of (2R,3Z)-phycocyanobilin." [] synonym: "(2R,3Z)-8,12-bis(2-carboxylatoethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H36N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1/fC33H36N4O6/h36-37H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XAVVMXGLKJSJDU-JILIWFCMDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion is_a: CHEBI:59252 ! linear tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:15617 ! (2R,3Z)-phycocyanobilin [Term] id: CHEBI:57438 name: (3Z)-phycoerythrobilin(2-) def: "Dicarboxylate anion of (3Z)-phycocyanobilin." [] synonym: "(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H36N4O6" RELATED FORMULA [ChEBI:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15-/fC33H36N4O6/h36-37H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CNEWLWMGPFUJPG-KGCWJBLBDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion is_a: CHEBI:59252 ! linear tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:15618 ! (3Z)-phycoerythrobilin [Term] id: CHEBI:57439 name: (3Z)-phytochromobilin(2-) def: "Dicarboxylate anion of (3Z)-phytochromobilin." [] synonym: "(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H34N4O6" RELATED FORMULA [ChEBI:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-/fC33H34N4O6/h36-37H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SNHIGJASYQUMKZ-BVIGZYLYDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion is_a: CHEBI:59252 ! linear tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:15619 ! (3Z)-phytochromobilin [Term] id: CHEBI:57440 name: N-ethylglycine zwitterion def: "Zwitterionic form of N-ethylglycine." [] synonym: "(ethylammonio)acetate" RELATED [ChEBI:] synonym: "(ethylazaniumyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(ethylazaniumyl)acetate" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC[NH2+]CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPIGGYHFMKJNKV-JSWHHWTPCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15620 ! N-ethylglycine [Term] id: CHEBI:57441 name: (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate def: "Conjugate base of (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid." [] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diketo-L-gulonate" RELATED [ChEBI:] synonym: "2,3-dioxo-L-gulonic" RELATED [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1/fC6H7O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GJQWCDSAOUMKSE-BIUUORAMDE" RELATED InChIKey [ChEBI:] synonym: "L-threo-hexo-2,3-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3907464 "Beilstein Registry Number" is_a: CHEBI:35979 ! dioxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15622 ! (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid [Term] id: CHEBI:57442 name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate def: "Conjugate base of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid." [] synonym: "(4S,5S)-4,5-dihydroxy-2,6-diketohexanoate" RELATED [ChEBI:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1/fC6H7O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMUGYKFHMJLTOU-SPWBTLBVDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35979 ! dioxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:15624 ! (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid [Term] id: CHEBI:57514 name: 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion def: "The zwitterion of 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine, having an anionic phosphate group with a protonated amino group." [] synonym: "[NH3+]CCOP([O-])(=O)OC[C@@H](O)COC=C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:15785 ! 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine [Term] id: CHEBI:57542 name: aryl(methyl)malonate(2-) def: "The dianion formed by loss of a proton from each carboxy group of an aryl(methyl)malonic acid." [] synonym: "C4H3O4R" RELATED FORMULA [ChEBI:] synonym: "CC([*])(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:58948 ! aryl(methyl)malonate(1-) [Term] id: CHEBI:575568 name: atovaquone alt_id: CHEBI:240131 alt_id: CHEBI:2912 alt_id: CHEBI:472449 alt_id: CHEBI:585297 def: "A naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position." [] synonym: "2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "atovaquone" RELATED INN [KEGG DRUG:] synonym: "C22H19ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-" RELATED InChI [ChEBI:] synonym: "InChIKey=KUCQYCKVKVOKAY-CTYIDZIIBB" RELATED InChIKey [ChEBI:] synonym: "OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] xref: Beilstein:8076827 "Beilstein Registry Number" xref: ChemIDplus:95233-18-4 "CAS Registry Number" xref: DrugBank:95233-18-4 "CAS Registry Number" xref: DrugBank:DB01117 "DrugBank" xref: KEGG DRUG:95233-18-4 "CAS Registry Number" xref: KEGG DRUG:D00236 "KEGG DRUG" xref: Patent:EP123238 "Patent" xref: Patent:US5053432 "Patent" is_a: CHEBI:25481 ! naphthoquinone is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:57560 name: long-chain fatty acid anion def: "Any aliphatic monocarboxylic acid anion with a chain length of C10 or greater." [] synonym: "[O-]C(=O)CC[*]" RELATED SMILES [ChEBI:] synonym: "C3H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:57570 name: dolichyl diphosphooligosaccharide(2-) def: "The conjugate base of a dolichyl diphosphooligosaccharide." [] synonym: "C36H61N2O17P2R(C5H8)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:57588 name: phosphatidyl-N-methylethanolamine zwitterion def: "The zwitterion of a phosphatidyl-N-methylethanolamine compound formed by proton transfer from the phosphate to the secondary amino group." [] synonym: "C8H14NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:15958 ! phosphatidyl-N-methylethanolamine [Term] id: CHEBI:57603 name: 2-hydroxyethan-1-aminium is_a: CHEBI:58001 ! primary aliphatic ammonium ion [Term] id: CHEBI:57613 name: phosphatidylethanolamine zwitterion def: "The zwitterion of a phosphatidylethanolamine compound formed by proton transfer from the phosphate to the secondary amino group." [] synonym: "[NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:16038 ! phosphatidylethanolamine [Term] id: CHEBI:57616 name: L-methioninium residue def: "L-Methionine residue protonated on nitrogen." [] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 ! alpha-amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:16044 ! L-methionine residue [Term] id: CHEBI:5764 name: hordenine alt_id: CHEBI:543712 def: "A phenethylamine alkaloid that has formula C10H15NO." [] synonym: "4-[2-(dimethylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[2-(Dimethylamino)ethyl]phenol" RELATED [KEGG COMPOUND:] synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "Hordenine" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KUBCEEMXQZUPDQ-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-4-hydroxy-beta-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyltyramine" RELATED [NIST Chemistry WebBook:] synonym: "p-(2-Dimethylaminoethyl)phenol" RELATED [ChemIDplus:] xref: ChemIDplus:539-15-1 "CAS Registry Number" xref: KEGG COMPOUND:539-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C06199 "KEGG COMPOUND" xref: NIST Chemistry WebBook:539-15-1 "CAS Registry Number" is_a: CHEBI:38605 ! phenethylamine alkaloid [Term] id: CHEBI:57643 name: 1,2-diacyl-sn-glycero-3-phosphocholine(1-) def: "The conjugate base of a 1,2-diacyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group." [] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:57646 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide anion def: "The carboxylate anion of N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." [] synonym: "C50H85N3O26" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21619 ! N-acetylneuraminates is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:16121 ! N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide [Term] id: CHEBI:57658 name: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate." [] synonym: "C11H14O19P3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16152 ! 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate [Term] id: CHEBI:57670 name: N-acylglycinate def: "The conjugate base of an N-acylglycine." [] synonym: "[O-]C(=O)CNC([*])=O" RELATED SMILES [ChEBI:] synonym: "C3H3NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:16180 ! N-acylglycine [Term] id: CHEBI:57674 name: ceramide 1-phosphate(2-) def: "The dianion formed by deprotonation of both phosphate OH groups in ceramide 1-phosphate." [] synonym: "C19H35NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16197 ! ceramide 1-phosphate [Term] id: CHEBI:5768 name: (1E,4E,8E)-alpha-humulene alt_id: CHEBI:520085 def: "An alpha-humulene that has formula C15H24." [] synonym: "(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene" RELATED [ChemIDplus:] synonym: "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,4E,8E)-humula-1(11),4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-caryophyllene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-humulene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC(C)(C)\\C=C\\C\\C(C)=C\\CC1" RELATED SMILES [ChEBI:] synonym: "Humulene" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+" RELATED InChI [ChEBI:] synonym: "InChIKey=FAMPSKZZVDUYOS-HRGUGZIWBF" RELATED InChIKey [ChEBI:] xref: Beilstein:1864446 "Beilstein Registry Number" xref: ChemIDplus:6753-98-6 "CAS Registry Number" xref: Gmelin:261515 "Gmelin Registry Number" xref: KEGG COMPOUND:6753-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C09684 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103110001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:6753-98-6 "CAS Registry Number" is_a: CHEBI:49311 ! alpha-humulene [Term] id: CHEBI:57689 name: 2,2-dialkylglycine zwitterion def: "The zwitterionic form of a 2,2-dialkylglycine." [] synonym: "2,2-dialkylglycine zwitterions" RELATED [ChEBI:] synonym: "[NH3+]C([*])([*])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C2H3NO2R2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:16228 ! 2,2-dialkylglycine [Term] id: CHEBI:57691 name: N(6)-acyl-L-lysine zwitterion def: "Zwitterionic form of an N(6)-acyl-L-lysine." [] synonym: "[NH3+][C@@H](CCCCNC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H13N2O3R" RELATED FORMULA [ChEBI:] synonym: "N(6)-acyl-L-lysine zwitterions" RELATED [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:16232 ! N(6)-acyl-L-lysine [Term] id: CHEBI:57738 name: 2-arylpropionate def: "A class of carboxylic acid anions of general formula RCHCH3C(=O)O(-) where R represents an aryl group." [] synonym: "2-arylpropionates" RELATED [ChEBI:] synonym: "C3H4O2R" RELATED FORMULA [ChEBI:] synonym: "CC([*])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:16333 ! 2-arylpropionic acid [Term] id: CHEBI:57739 name: phosphatidate(2-) def: "Dianion of a phosphatidic acid arising from deprotonation of both phosphate OH groups." [] synonym: "[O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:] synonym: "phosphatidate" RELATED [ChEBI:] synonym: "phosphatidate dianion" RELATED [ChEBI:] synonym: "phosphatidates" RELATED [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16337 ! phosphatidic acid [Term] id: CHEBI:57750 name: N(tele)-methyl-L-histidinium residue def: "N(tele)-methyl-L-histidine residue protonated on the alpha-nitrogen." [] synonym: "C7H10N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 ! alpha-amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:16367 ! N(tele)-methyl-L-histidine residue [Term] id: CHEBI:57751 name: CDP-acylglycerol(2-) def: "Dianion of a CDP-acylglycerol arising from deprotonation of both phosphate OH groups." [] synonym: "5'-O-{[({[(2R)-3-acetoxy-2-hydroxypropyl]oxy}phosphinato)oxy]phosphinato}cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N3O14P2R" RELATED FORMULA [ChEBI:] synonym: "CDP-acylglycerol dianion" RELATED [ChEBI:] synonym: "CDP-acylglycerol dianions" RELATED [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16371 ! CDP-acylglycerol [Term] id: CHEBI:57780 name: glycylpeptide zwitterion def: "Zwitterionic form of a glycylpeptide having a positively charged amino terminus and a negatively charged carboxy terminus." [] synonym: "glycylpeptide zwitterions" RELATED [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:16462 ! glycylpeptide [Term] id: CHEBI:5779 name: hydrocodone alt_id: CHEBI:174000 alt_id: CHEBI:488373 synonym: "(-)-Dihydrocodeinone" RELATED [ChemIDplus:] synonym: "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "Dihydrocodeinone" RELATED [KEGG COMPOUND:] synonym: "Dihydrocodeinone" RELATED [ChemIDplus:] synonym: "hidrocodona" RELATED INN [WHO MedNet:] synonym: "Hydrocodon" RELATED [ChemIDplus:] synonym: "Hydrocodone" EXACT [KEGG COMPOUND:] synonym: "hydrocodone" RELATED INN [ChemIDplus:] synonym: "hydrocodone" RELATED INN [WHO MedNet:] synonym: "hydrocodonum" RELATED INN [WHO MedNet:] synonym: "Hydrocone" RELATED [ChemIDplus:] synonym: "Hydroconum" RELATED [ChemIDplus:] synonym: "Idrocodone" RELATED [ChemIDplus:] synonym: "InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLPOLZWFYMWNKH-CMKMFDCUBC" RELATED InChIKey [ChEBI:] xref: Beilstein:94193 "Beilstein Registry Number" xref: ChemIDplus:125-29-1 "CAS Registry Number" xref: DrugBank:DB00956 "DrugBank" xref: KEGG COMPOUND:C08024 "KEGG COMPOUND" xref: Patent:DE415097 "Patent" xref: Patent:DE623821 "Patent" xref: Patent:US2715626 "Patent" is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_parent_hydride CHEBI:35649 ! morphinan relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50136 ! mu-opioid agonist [Term] id: CHEBI:57795 name: 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) def: "The trianion of a 1-phosphatidyl-1D-myo-inositol 5-phosphate." [] synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate trianion" RELATED [ChEBI:] synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate trianions" RELATED [ChEBI:] synonym: "2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16500 ! 1-phosphatidyl-1D-myo-inositol 5-phosphate [Term] id: CHEBI:5780 name: hydrocodone bitartrate def: "A tartrate that has formula (C18H21NO3)2.(C4H6O6)2.5H2O." [] synonym: "(C18H21NO3)2.(C4H6O6)2.5H2O" RELATED FORMULA [ChEBI:] synonym: "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one (2R,3R)-2,3-dihydroxybutanedioic acid pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one tartrate(1:1) hydrate (2:5)" RELATED [ChemIDplus:] synonym: "[H+].[H+].[H+].[H+].O.O.O.O.O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]67CCC(=O)[C@@H]8Oc9c(OC)ccc%10C[C@H]6N(C)CC[C@@]78c9%10" RELATED SMILES [ChEBI:] synonym: "Dihydrocodeinone bitartrate 2.5 hydrate" RELATED [ChemIDplus:] synonym: "Dihydrocodeinone bitartrate hydrate" RELATED [ChemIDplus:] synonym: "Hydrocodone bitartrate hydrate" RELATED [ChemIDplus:] synonym: "InChI=1/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1/f2C18H21NO3.2C4H4O6.5H2O.4H/q;;2*-2;;;;;;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JMBRWJAVUIITGV-MWZRBXSTDC" RELATED InChIKey [ChEBI:] xref: Beilstein:3889102 "Beilstein Registry Number" xref: ChemIDplus:34195-34-1 "CAS Registry Number" xref: DrugBank:DB00956 "DrugBank" xref: KEGG DRUG:D03725 "KEGG DRUG" is_a: CHEBI:50562 ! tartrate relationship: has_part CHEBI:5779 ! hydrocodone [Term] id: CHEBI:5781 name: cortisol sodium phosphate def: "A cortisol ester that has formula C21H29O8P.2Na." [] synonym: "[Na+].[Na+].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C21H29O8P.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "Cortisol 21-(disodium phosphate)" RELATED [ChemIDplus:] synonym: "Cortisol 21-phosphate" RELATED [ChemIDplus:] synonym: "disodium 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrocortisone 21-sodium phosphate" RELATED [ChemIDplus:] synonym: "Hydrocortisone disodium phosphate" RELATED [ChemIDplus:] synonym: "Hydrocortisone Sodium Phosphate" RELATED [KEGG DRUG:] synonym: "Hydrocortone Phosphate" RELATED [ChemIDplus:] synonym: "InChI=1/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1/fC21H29O8P.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=RYJIRNNXCHOUTQ-QAPATHRADY" RELATED InChIKey [ChEBI:] synonym: "Sodium hydrocortisone 21-phosphate" RELATED [ChemIDplus:] xref: DrugBank:DB00741 "DrugBank" xref: KEGG DRUG:6000-74-4 "CAS Registry Number" xref: KEGG DRUG:D00977 "KEGG DRUG" is_a: CHEBI:23396 ! cortisol ester is_a: CHEBI:36944 ! steroid phosphate [Term] id: CHEBI:57832 name: 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol(1-) def: "The carboxylate anion of a 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol." [] synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anion" RELATED [ChEBI:] synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anions" RELATED [ChEBI:] synonym: "C22H32NO18R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21619 ! N-acetylneuraminates is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:16599 ! 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol [Term] id: CHEBI:57836 name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) def: "The heptaanion of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate." [] synonym: "2,3-bis(alkanoyloxy)propyl (1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13O22P4R2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16618 ! 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate [Term] id: CHEBI:57862 name: diphthamide(2+) residue def: "Diphthamide residue protonated on the alpha-nitrogen." [] synonym: "C13H23N5O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 ! alpha-amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:16692 ! diphthamide residue [Term] id: CHEBI:57867 name: nucleoside 5'-phosphate dianion def: "The conjugate base of a nucleoside 5'-phosphate." [] synonym: "C5H7O6PR2" RELATED FORMULA [ChEBI:] synonym: "nucleoside 5'-phosphate dianions" RELATED [ChEBI:] synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16701 ! nucleoside 5'-phosphate [Term] id: CHEBI:57875 name: 2-acyl-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine of a 2-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." [] synonym: "2-acyl-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:] synonym: "C9H19NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:16728 ! 2-acyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:57880 name: 1-phosphatidyl-1D-myo-inositol(1-) def: "The conjugate base of a 1-phosphatidyl-1D-myo-inositol." [] synonym: "1-phosphatidyl-1D-myo-inositol anion" RELATED [ChEBI:] synonym: "1-phosphatidyl-1D-myo-inositol anions" RELATED [ChEBI:] synonym: "2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16O13PR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol [Term] id: CHEBI:5790 name: hydromorphone alt_id: CHEBI:519580 def: "A morphinane alkaloid that has formula C17H19NO3." [] synonym: "(-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone" RELATED [ChemIDplus:] synonym: "6-Deoxy-7,8-dihydro-6-oxomorphine" RELATED [ChemIDplus:] synonym: "7,8-Dihydromorphinone" RELATED [ChemIDplus:] synonym: "[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Dihydromorfinon" RELATED [ChemIDplus:] synonym: "Dihydromorphinone" RELATED [ChemIDplus:] synonym: "Dimorphone" RELATED [ChemIDplus:] synonym: "hidromorfona" RELATED INN [WHO MedNet:] synonym: "Hydromorfona" RELATED [ChemIDplus:] synonym: "hydromorphone" RELATED INN [WHO MedNet:] synonym: "Hydromorphone" EXACT [KEGG COMPOUND:] synonym: "hydromorphone" RELATED INN [ChemIDplus:] synonym: "hydromorphonum" RELATED INN [WHO MedNet:] synonym: "Idromorfone" RELATED [ChemIDplus:] synonym: "InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WVLOADHCBXTIJK-YNHQPCIGBL" RELATED InChIKey [ChEBI:] xref: Beilstein:42553 "Beilstein Registry Number" xref: ChemIDplus:466-99-9 "CAS Registry Number" xref: DrugBank:DB00327 "DrugBank" xref: KEGG COMPOUND:C07042 "KEGG COMPOUND" xref: Patent:US2628962 "Patent" xref: Patent:US2649454 "Patent" xref: Patent:US2654756 "Patent" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_parent_hydride CHEBI:35649 ! morphinan relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50136 ! mu-opioid agonist [Term] id: CHEBI:5791 name: hydromorphone hydrochloride def: "A hydrochloride that has formula C17H19NO3.HCl." [] synonym: "3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-alpha-Epoxy-3-hydroxy-17-methylmorphinan-6-one hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "C17H19NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H20ClNO3" RELATED FORMULA [ChEBI:] synonym: "Dihydromorphinone hydrochloride" RELATED [ChemIDplus:] synonym: "Hydromorphone HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1/fC17H19NO3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHILEZUETWRSHC-WOLOXKOXDI" RELATED InChIKey [ChEBI:] xref: Beilstein:4731289 "Beilstein Registry Number" xref: ChemIDplus:71-68-1 "CAS Registry Number" xref: DrugBank:DB00327 "DrugBank" xref: KEGG DRUG:D00839 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:5790 ! hydromorphone [Term] id: CHEBI:57921 name: N(3')-acetyl-2-deoxystreptamine antibiotic(1+) def: "Cationic compound arising from protonation of an N(3')-acetyl-2-deoxystreptamine antibiotic." [] synonym: "C8H15N2O4R2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*]" RELATED SMILES [ChEBI:] synonym: "N(3')-acetyl-2-deoxystreptamine antibiotic cation" RELATED [ChEBI:] synonym: "N(3')-acetyl-2-deoxystreptamine antibiotic cations" RELATED [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:16844 ! N(3')-acetyl-2-deoxystreptamine antibiotic [Term] id: CHEBI:57922 name: coenzyme gamma-F420-2(5-) synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1/fC29H31N5O18P/h30-31,35H/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=BEUZRXRCQLIWPE-TVZVNSCBDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:35416 ! alpha-amino-acid residue anion is_a: CHEBI:35753 ! tricarboxylic acid anion is_a: CHEBI:58944 ! dialkyl phosphate anion is_a: CHEBI:59535 ! pyrimidoquinolines relationship: is_conjugate_base_of CHEBI:16848 ! coenzyme gamma-F420-2 [Term] id: CHEBI:57923 name: 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate." [] synonym: "2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16851 ! 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate [Term] id: CHEBI:57970 name: 1-acyl-sn-glycerol 3-phosphate(2-) def: "Dianion of a 1-acyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "(2R)-3-alkanoyloxy-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-acyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "1-acyl-sn-glycerol 3-phosphate dianions" RELATED [ChEBI:] synonym: "C4H6O7PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC([*])=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16975 ! 1-acyl-sn-glycerol 3-phosphate [Term] id: CHEBI:57982 name: 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine of a 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." [] synonym: "1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:] synonym: "C27H51NO9PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:16999 ! 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine [Term] id: CHEBI:57986 name: riboflavin(1-) def: "The anion resulting from removal of a proton from the nitrogen at the 3 position (between the two carbonyl gropus) of riboflavin." [] synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide" RELATED [ChEBI:] synonym: "C17H19N4O6" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1/fC17H19N4O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AUNGANRZJHBGPY-FXMVRWRTDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:4924198 "Beilstein Registry Number" is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:17015 ! riboflavin [Term] id: CHEBI:57997 name: 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion def: "Zwitterionic form of a 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol arising from deprotonation of the phosphate OH." [] synonym: "(1R,2R,3S,4R,5R,6R)-2-[(2-ammonio-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 2,3-bis(alkanoyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterions" RELATED [ChEBI:] synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C17H28NO17PR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:17049 ! 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol [Term] id: CHEBI:58001 name: primary aliphatic ammonium ion def: "The conjugate acid of a primary aliphatic amine." [] synonym: "[NH3+]C[*]" RELATED SMILES [ChEBI:] synonym: "CH5NR" RELATED FORMULA [ChEBI:] synonym: "primary aliphatic ammonium cation" RELATED [ChEBI:] synonym: "primary aliphatic ammonium cations" RELATED [ChEBI:] synonym: "primary aliphatic ammonium ions" RELATED [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:17062 ! primary aliphatic amine [Term] id: CHEBI:58014 name: 1-alkyl-sn-glycerol 3-phosphate(1-) def: "The conjugate base of a 1-alkyl-sn-glycerol 3-phosphate compound." [] synonym: "1-alkyl-sn-glycerol 3-phosphate anion" RELATED [ChEBI:] synonym: "1-alkyl-sn-glycerol 3-phosphate anions" RELATED [ChEBI:] synonym: "1-alkyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI:] synonym: "1-alkyl-sn-glycerol 3-phosphate dianions" RELATED [ChEBI:] synonym: "C3H6O6PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CO[*])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17106 ! 1-alkyl-sn-glycerol 3-phosphate [Term] id: CHEBI:58028 name: 6-O-sulfonato-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol def: "The conjugate base of 6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol." [] synonym: "C22H35O22SR2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58958 ! organosulfate oxoanion relationship: is_conjugate_base_of CHEBI:17139 ! 6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol [Term] id: CHEBI:58034 name: flavonol 3-O-(6-O-malonyl-beta-D-glucoside)(1-) def: "Conjugate base of flavonol 3-O-(6-O-malonyl-beta-D-glucoside)." [] synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H16O11R5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17155 ! flavonol 3-O-(6-O-malonyl-beta-D-glucoside) [Term] id: CHEBI:58036 name: trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) def: "The tetraanion of a 2-hydroxy-3-methylacyl-CoA compound." [] synonym: "C26H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]" RELATED SMILES [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anion" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anions" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanion" RELATED [ChEBI:] synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanions" RELATED [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:17157 ! trans,trans-2,3,4,5-tetradehydroacyl-CoA [Term] id: CHEBI:580387 name: 2'-deoxyadenosine 3'-monophosphate alt_id: CHEBI:39500 def: "A 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position." [] synonym: "2'-Deoxy-3'-adenosine monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxy-3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxy-3'-AMP" RELATED [ChemIDplus:] synonym: "C10H14N5O6P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UEUPTUCWIHOIMK-GDAXCYOODD" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1" RELATED SMILES [ChEBI:] xref: Beilstein:56782 "Beilstein Registry Number" xref: ChemIDplus:15731-72-3 "CAS Registry Number" xref: PDBeChem:101 "PDBeChem" is_a: CHEBI:19239 ! 2'-deoxyadenosine phosphate is_a: CHEBI:36992 ! purine 2'-deoxyribonucleoside 3'-monophosphate [Term] id: CHEBI:58043 name: nucleoside monophosphate(2-) def: "The dianion of a nucleoside monophosphate." [] synonym: "C5H8O7PR" RELATED FORMULA [ChEBI:] synonym: "nucleoside monophosphate anion" RELATED [ChEBI:] synonym: "nucleoside monophosphate anions" RELATED [ChEBI:] synonym: "nucleoside monophosphate dianion" RELATED [ChEBI:] synonym: "nucleoside monophosphate dianions" RELATED [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17188 ! nucleoside monophosphate [Term] id: CHEBI:58049 name: O-alkylglycerone phosphate(2-) def: "The dianion of an O-alkylglycerone phosphate." [] synonym: "[O-]P([O-])(=O)OCC(=O)CO[*]" RELATED SMILES [ChEBI:] synonym: "C3H4O6PR" RELATED FORMULA [ChEBI:] synonym: "O-alkylglycerone phosphate anion" RELATED [ChEBI:] synonym: "O-alkylglycerone phosphate anions" RELATED [ChEBI:] synonym: "O-alkylglycerone phosphate dianion" RELATED [ChEBI:] synonym: "O-alkylglycerone phosphate dianions" RELATED [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17197 ! O-alkylglycerone phosphate [Term] id: CHEBI:58088 name: 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) def: "The trianion of a 1-phosphatidyl-1D-myo-inositol 3-phosphate." [] synonym: "2,3-bis(alkanoxy)propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17283 ! 1-phosphatidyl-1D-myo-inositol 3-phosphate [Term] id: CHEBI:5810 name: hydroxymethylphosphonic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:58107 name: carboxylatoacetyl-[acyl-carrier protein] synonym: "[O-]C(=O)CC(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "C3H2O3SR" RELATED FORMULA [ChEBI:] is_a: CHEBI:16018 ! acyl-[acyl-carrier protein] [Term] id: CHEBI:58121 name: D-ribulose 5-phosphate(2-) def: "The dianion resulting from the removal of two protons from the phosphate group of D-ribulose 5-phosphate." [] synonym: "5-O-phosphonato-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1/fC5H9O8P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNZLKVNUWIIPSJ-GXKJDYKDDC" RELATED InChIKey [ChEBI:] synonym: "OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5752092 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17363 ! D-ribulose 5-phosphate [Term] id: CHEBI:58123 name: (2S)-2-hydroxy monocarboxylate def: "The conjugate base of a (2S)-2-hydroxy monocarboxylic acid." [] synonym: "(2S)-2-hydroxy monocarboxylates" RELATED [ChEBI:] synonym: "C2H2O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17375 ! (2S)-2-hydroxy monocarboxylic acid [Term] id: CHEBI:58168 name: 1-O-acyl-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine of a 1-O-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." [] synonym: "C9H19NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:17504 ! 1-O-acyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:58178 name: 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) def: "The trianion of a 1-phosphatidyl-1D-myo-inositol 4-phosphate." [] synonym: "C11H15O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17526 ! 1-phosphatidyl-1D-myo-inositol 4-phosphate [Term] id: CHEBI:5818 name: hydroxyzine alt_id: CHEBI:177459 def: "A hydroxyether that has formula C21H27ClN2O2." [] synonym: "2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "hidroxizina" RELATED INN [ChemIDplus:] synonym: "Hychotine" RELATED [ChemIDplus:] synonym: "Hydroxine" RELATED [ChemIDplus:] synonym: "Hydroxizine" RELATED [ChemIDplus:] synonym: "Hydroxizinum" RELATED [ChemIDplus:] synonym: "Hydroxycine" RELATED [ChemIDplus:] synonym: "Hydroxyzin" RELATED [ChemIDplus:] synonym: "Hydroxyzine" EXACT [KEGG COMPOUND:] synonym: "hydroxyzine" RELATED INN [ChemIDplus:] synonym: "hydroxyzinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:321392 "Beilstein Registry Number" xref: ChemIDplus:68-88-2 "CAS Registry Number" xref: DrugBank:DB00557 "DrugBank" xref: KEGG COMPOUND:68-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C07045 "KEGG COMPOUND" xref: Patent:US2899436 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46789 ! hydroxyether is_a: CHEBI:46845 ! N-alkylpiperazine relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:5819 name: hydroxyzine hydrochloride def: "A hydrochloride that has formula C21H27ClN2O2.2HCl." [] synonym: "[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "Atarax" RELATED BRAND_NAME [ChemIDplus:] synonym: "C21H27ClN2O2.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H29Cl3N2O2" RELATED FORMULA [ChEBI:] synonym: "Hydroxyzine dihydrochloride" RELATED [ChemIDplus:] synonym: "Hydroxyzine HCl" RELATED [ChemIDplus:] synonym: "InChI=1/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H/fC21H27ClN2O2.2Cl.2H/h;2*1h;;/q;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANOMHKZSQFYSBR-GXINPEGJCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:3797994 "Beilstein Registry Number" xref: ChemIDplus:2192-20-3 "CAS Registry Number" xref: DrugBank:DB00557 "DrugBank" xref: KEGG DRUG:D00672 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:5818 ! hydroxyzine [Term] id: CHEBI:58191 name: 1-alkyl-2-acetyl-sn-glycerol 3-phosphate(2-) def: "Dianion of a 1-alkyl-2-acetyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups." [] synonym: "C5H8O7PR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@H](CO[*])COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17555 ! 1-alkyl-2-acetyl-sn-glycerol 3-phosphate [Term] id: CHEBI:582124 name: myriocin def: "An amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity." [] synonym: "(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H39NO6" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(=O)CCCCCC\\C=C\\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIKIHCNFWXKDY-XMKRHNLIDG" RELATED InChIKey [ChEBI:] synonym: "Thermozymocidin" RELATED [ChemIDplus:] xref: Beilstein:5113331 "Beilstein Registry Number" xref: ChEMBL:15679316 "PubMed citation" xref: ChemIDplus:35891-70-4 "CAS Registry Number" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35785 ! sphingoid is_a: CHEBI:59650 ! amino fatty acid relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:59647 ! serine palmitoyltransferase inhibitor [Term] id: CHEBI:58216 name: sphingomyelin betaine def: "An ammonium betaine formed from sphingomyelin by deprotonation of the phosphate OH group." [] synonym: "C24H48N2O6PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:17636 ! sphingomyelin [Term] id: CHEBI:58258 name: N-tetradecanoylglycylpeptide(1-) def: "The monoanion formed by deprotonation of the terminal carboxy group of a N-tetradecanoylglycylpeptide." [] synonym: "C16H30NO3(C2H2NOR)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:17739 ! N-tetradecanoylglycylpeptide [Term] id: CHEBI:58281 name: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine of a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." [] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:17810 ! 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:58293 name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine formed from 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine by deprotonation of the phosphate OH group." [] synonym: "C27H51NO8PR" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:17848 ! 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:58332 name: CDP-diacylglycerol(2-) def: "Dianion of a CDP-diacylglycerol arising from deprotonation of both phosphate OH groups." [] synonym: "C14H17N3O15P2R2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17962 ! CDP-diacylglycerol [Term] id: CHEBI:5834 name: hyperforin def: "A cyclic terpene ketone that has formula C35H52O4." [] synonym: "(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione" RELATED [IUPAC:] synonym: "(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H52O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)[C@@]12C(O)=C(C\\C=C(\\C)C)C(=O)[C@@](C\\C=C(\\C)C)(C[C@H](C\\C=C(\\C)C)[C@@]1(C)CC\\C=C(\\C)C)C2=O" RELATED SMILES [ChEBI:] synonym: "hiperforina" RELATED [ChEBI:] synonym: "Hyperforin" EXACT [KEGG COMPOUND:] synonym: "hyperforine" RELATED [ChEBI:] synonym: "InChI=1/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWBJJCOKGLUQIZ-HQKKAZOIBJ" RELATED InChIKey [ChEBI:] xref: Beilstein:6785663 "Beilstein Registry Number" xref: ChemIDplus:11079-53-1 "CAS Registry Number" xref: KEGG COMPOUND:11079-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C07608 "KEGG COMPOUND" is_a: CHEBI:36130 ! cyclic terpene ketone is_a: CHEBI:51961 ! C35 terpenoid [Term] id: CHEBI:58342 name: acyl-CoA(4-) def: "The tetraanion of an acyl-CoA compound." [] synonym: "C22H31N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:5835 name: hypericin alt_id: CHEBI:136295 def: "A carbopolycyclic compound that has formula C30H16O8." [] synonym: "1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione" RELATED [Patent:] synonym: "C30H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56" RELATED SMILES [ChEBI:] synonym: "hipericina" RELATED [ChEBI:] synonym: "Hypericin" EXACT [KEGG COMPOUND:] synonym: "hypericine" RELATED [ChEBI:] synonym: "hypericum red" RELATED [ChemIDplus:] synonym: "Hyperizin" RELATED [ChEBI:] synonym: "InChI=1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BTXNYTINYBABQR-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:1917913 "Beilstein Registry Number" xref: ChemIDplus:548-04-9 "CAS Registry Number" xref: Gmelin:926160 "Gmelin Registry Number" xref: KEGG COMPOUND:548-04-9 "CAS Registry Number" xref: KEGG COMPOUND:C07606 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13040001 "LIPID MAPS instance" xref: Patent:US2707704 "Patent" is_a: CHEBI:35294 ! carbopolycyclic compound relationship: has_parent_hydride CHEBI:49267 ! bisanthene relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:583580 name: 3,4,5-trimethoxydihydrocinnamic acid def: "A monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position." [] synonym: "3,4,5-Trimethoxyphenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3',4',5'-trimethoxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "3-(3,4,5-Trimethoxyphenyl)propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3,4,5-trimethoxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-(3,4,5-Trimethoxy phenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C12H16O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCC(O)=O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYXGVJUZBKJAI-NDKGDYFDCV" RELATED InChIKey [ChEBI:] xref: Beilstein:1471912 "Beilstein Registry Number" xref: ChemIDplus:25173-72-2 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: NIST Chemistry WebBook:25173-72-2 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:58962 ! 3,4,5-trimethoxydihydrocinnamate [Term] id: CHEBI:58364 name: N(alpha)-acetylpeptide(1-) def: "The monoanion formed by deprotonation of the terminal carboxy group of an N(alpha)-acetylpeptide." [] synonym: "C8H13N2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:18061 ! N(alpha)-acetylpeptide [Term] id: CHEBI:5837 name: hypolaetin def: "A pentahydroxyflavone that has formula C15H10O7." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Hydroxyluteolin" RELATED [KEGG COMPOUND:] synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Hypolaetin" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ASOIXDIITRKTOX-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1" RELATED SMILES [ChEBI:] xref: Beilstein:317464 "Beilstein Registry Number" xref: KEGG COMPOUND:27696-41-9 "CAS Registry Number" xref: KEGG COMPOUND:C10078 "KEGG COMPOUND" is_a: CHEBI:25883 ! pentahydroxyflavone [Term] id: CHEBI:58397 name: N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide dianion def: "The dicarboxylate anion of N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide." [] synonym: "C67H111N4O39R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21619 ! N-acetylneuraminates is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:18163 ! N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide [Term] id: CHEBI:58398 name: (2S)-2-hydroxyphytanate def: "Conjugate base of (2S)-2-hydroxyphytanic acid." [] synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1/fC20H39O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CGKMKXBKVBXUGK-SNYVETETDR" RELATED InChIKey [ChEBI:] xref: CiteXplore:1385561 "PubMed citation" is_a: CHEBI:24913 ! isoprenoid is_a: CHEBI:58123 ! (2S)-2-hydroxy monocarboxylate relationship: has_functional_parent CHEBI:29889 ! palmitate relationship: is_conjugate_base_of CHEBI:18164 ! (2S)-2-hydroxyphytanic acid [Term] id: CHEBI:58399 name: isopenicillin N(1-) def: "Conjugate base of isopenicillin N." [] synonym: "(2S,5R,6R)-6-{[(5S)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(5S)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H20N3O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1/fC14H20N3O6S/h15-16H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-KWOSDATBDG" RELATED InChIKey [ChEBI:] synonym: "isopenicillin N anion" RELATED [ChEBI:] is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:18165 ! isopenicillin N [Term] id: CHEBI:58400 name: 2-oxophytanate alt_id: CHEBI:19758 def: "Conjugate base of 2-oxophytanic acid." [] synonym: "3,7,11,15-tetramethyl-2-oxohexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1/fC20H37O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CQJGVSCAFSXDSB-DRJSYGDNCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:29889 ! palmitate relationship: is_conjugate_base_of CHEBI:18168 ! 2-oxophytanic acid [Term] id: CHEBI:58401 name: 1D-myo-inositol 3-phosphate(2-) def: "The dianion of 1D-myo-inositol 3-phosphate." [] synonym: "(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-PJPWXHNRDA" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:11180720 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: has_functional_parent CHEBI:17268 ! myo-inositol relationship: is_conjugate_base_of CHEBI:18169 ! 1D-myo-inositol 3-phosphate [Term] id: CHEBI:58402 name: 5-oxo-L-prolinate def: "Conjugate base of 5-oxo-L-proline." [] synonym: "(2S)-5-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-L-prolate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)[C@@H]1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1/fC5H6NO3/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODHCTXKNWHHXJC-YSPAFTCRDH" RELATED InChIKey [ChEBI:] xref: Beilstein:4783230 "Beilstein Registry Number" xref: Gmelin:675391 "Gmelin Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:32862 ! L-prolinate relationship: is_conjugate_base_of CHEBI:18183 ! 5-oxo-L-proline [Term] id: CHEBI:584020 name: methysergide alt_id: CHEBI:6893 synonym: "[H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPJZHOPZRAFDTN-OKZCJPLKDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_parent_hydride CHEBI:38484 ! ergoline relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:58403 name: 3,5,3'-triiodothyropyruvate def: "Conjugate base of 3,5,3'-triiodothyropyruvic acid." [] synonym: "3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8I3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/p-1/fC15H8I3O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZLGNJCPGBOQIB-XTBVAGRMCD" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I" RELATED SMILES [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion is_a: CHEBI:37142 ! organoiodine compound relationship: is_conjugate_base_of CHEBI:18184 ! 3,5,3'-triiodothyropyruvic acid [Term] id: CHEBI:58404 name: phytyl diphosphate(3-) def: "The trianion of phytyl diphosphate." [] synonym: "(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl (phosphonatooxy)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/fC20H39O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPLBNCCPZSWEU-BFNXCRAPDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18187 ! phytyl diphosphate [Term] id: CHEBI:58405 name: di-trans,poly-cis-undecaprenyl diphosphate(3-) def: "The trianion of di-trans,poly-cis-undecaprenyl diphosphate." [] synonym: "C55H89O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-/fC55H89O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NTXGVHCCXVHYCL-NXGIQHHKDD" RELATED InChIKey [ChEBI:] synonym: "{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy}phosphonate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4287838 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18197 ! di-trans,poly-cis-undecaprenyl diphosphate [Term] id: CHEBI:58406 name: 4-amino-4-deoxychorismate(1-) def: "Conjugate base of 4-amino-4-deoxychorismic acid." [] synonym: "(3R,4R)-4-ammonio-3-[(1-carboxylatovinyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H10NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1/fC10H10NO5/h11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIUJHGOLFKDBSU-WRJAGHASDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18198 ! 4-amino-4-deoxychorismic acid [Term] id: CHEBI:58407 name: isoscoparin-7-olate def: "The 7-oxoanion of isoscoparin." [] synonym: "(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H21O11" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1/fC22H21O11/h26h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KOMUHHCFAXYRPO-GDLKMQCXDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:18200 ! isoscoparin [Term] id: CHEBI:58408 name: penicillin N(1-) def: "Conjugate base of penicillin N." [] synonym: "(2S,5R,6R)-6-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6beta-[(5R)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H20N3O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8-,9+,11-/m1/s1/fC14H20N3O6S/h15-16H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MIFYHUACUWQUKT-KRQXTASBDF" RELATED InChIKey [ChEBI:] synonym: "penicillin N anion" RELATED [ChEBI:] is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_base_of CHEBI:18203 ! penicillin N [Term] id: CHEBI:58409 name: alpha-D-mannose 1-phosphate(2-) def: "The dianion of alpha-D-mannose 1-phosphate." [] synonym: "1-O-phosphonato-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-SKFDRVDJDQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3911528 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose relationship: is_conjugate_base_of CHEBI:18205 ! alpha-D-mannose 1-phosphate [Term] id: CHEBI:58410 name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-) def: "Conjugate base of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA." [] synonym: "C28H39N8O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1/fC28H39N8O18P3S/h31-32H,30H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=CNGNJOBQFRZLRY-OEPNHFITDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:18206 ! 2-amino-5-oxocyclohex-1-enecarbonyl-CoA [Term] id: CHEBI:58411 name: CoM-S-S-CoB(4-) def: "The tetraanion of CoM-S-S-CoB." [] synonym: "(2S,3S)-3-(phosphonatooxy)-2-({7-[(2-sulfonatoethyl)disulfanyl]heptanoyl}amino)butanoate" RELATED [ChEBI:] synonym: "C13H22NO10PS3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCSSCCS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1/fC13H22NO10PS3/h14H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OBGQLHXSMIBYLN-DXFDNNPEDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18209 ! CoM-S-S-CoB [Term] id: CHEBI:58412 name: syringetin(1-) def: "The 3-oxoanion of syringetin." [] synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H13O8" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1/fC17H13O8/h22h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZMAPBJVXOGOFT-JQCXRUMMCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:58588 ! flavonol(1-) relationship: is_conjugate_base_of CHEBI:18215 ! syringetin [Term] id: CHEBI:58413 name: (R)-6-hydroxynicotinium synonym: "[H][C@@]1(CCC[NH+]1C)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1/fC10H15N2O/h12-13H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATRCOGLZUCICIV-VRJXTVNADW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18226 ! (R)-6-hydroxynicotine [Term] id: CHEBI:58414 name: 1D-myo-inositol 1,3,4-trisphosphate(6-) def: "The hexaanion of 1D-myo-inositol 1,3,4-trisphosphate." [] synonym: "(1S,2S,3S,4S,5R,6R)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O15P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1/fC6H9O15P3/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=MMWCIQZXVOZEGG-MSZHXZCVDD" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4896056 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18228 ! 1D-myo-inositol 1,3,4-trisphosphate [Term] id: CHEBI:58415 name: deacetoxycephalosporin C(1-) def: "Conjugate base of deacetoxycephalosporin C" [] synonym: "(6R,7R)-7-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "7beta-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H18N3O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,12-/m1/s1/fC14H18N3O6S/h15-16H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NNQIJOYQWYKBOW-LJGRJDBODC" RELATED InChIKey [ChEBI:] is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:18229 ! deacetoxycephalosporin C [Term] id: CHEBI:58416 name: chlorophyll a(1-) def: "A carbanion arising from deprotonation at the 21-position of chlorophyll a." [] synonym: "C55H71MgN4O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:18230 ! chlorophyll a [Term] id: CHEBI:58417 name: 3-demethylubiquinone-9(1-) def: "Conjugate base of 3-demethylubiquinone-9." [] synonym: "2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H79O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C([O-])C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+/fC53H79O4/h56h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YFPCPZJYSKOLNK-BTPKPZJKDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:18238 ! 3-demethylubiquinone-9 [Term] id: CHEBI:58418 name: di-trans,poly-cis-decaprenyl diphosphate(3-) def: "Trianion of di-trans,poly-cis-decaprenyl diphosphate." [] synonym: "C50H81O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+/fC50H81O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCYHDCTHRVSKN-CEUGSQPHDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18239 ! di-trans,poly-cis-decaprenyl diphosphate [Term] id: CHEBI:58419 name: 4-hydroxy-L-proline zwitterion def: "The zwitterion of 4-hydroxy-L-proline." [] synonym: "(2S)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMMYEEVYMWASQN-MPTNXJLNDW" RELATED InChIKey [ChEBI:] synonym: "OC1C[NH2+][C@@H](C1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:18240 ! 4-hydroxy-L-proline [Term] id: CHEBI:58420 name: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate def: "Conjugate base of cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid." [] synonym: "C10H13O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1/fC10H13O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUZNWVREDOAOGD-ZBJOIODQDH" RELATED InChIKey [ChEBI:] synonym: "rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18242 ! cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid [Term] id: CHEBI:58421 name: 5-amino-6-(5-phosphoribitylamino)uracil(2-) def: "Dianion of 5-amino-6-(5-phosphoribitylamino)uracil." [] synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N4O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/fC9H15N4O9P/h11-13H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RQRINYISXYAZKL-IDTIVCJHCC" RELATED InChIKey [ChEBI:] synonym: "Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18247 ! 5-amino-6-(5-phospho-D-ribitylamino)uracil [Term] id: CHEBI:58422 name: (2S,3S,4S,5R,6R)-6-\{[(2R,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfonatooxy)oxan-4-yl]oxy}-4,5-dihydroxy-3-methyloxane-2-carboxylate def: "Conjugate base of chondroitin 4'-sulfate." [] synonym: "C16H25NO14S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:58958 ! organosulfate oxoanion relationship: is_conjugate_base_of CHEBI:18250 ! chondroitin 4'-sulfate [Term] id: CHEBI:58423 name: UDP-D-galactofuranose(2-) def: "Dianion of UDP-D-galactofuranose." [] synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-2/t5?,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1/fC15H22N2O17P2/h16H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQLQOXLUCGXKHS-VNAHFTHGDU" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18251 ! UDP-D-galactofuranose [Term] id: CHEBI:58424 name: 1-(5-phospho-D-ribosyl)-ATP(6-) alt_id: CHEBI:59460 def: "Hexaanion of 1-(5-phospho-D-ribosyl)-ATP." [] synonym: "C15H19N5O20P4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1/fC15H19N5O20P4/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=RKNHJBVBFHDXGR-ZATYCKIRDT" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn(C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18263 ! 1-(5-phospho-D-ribosyl)-ATP [Term] id: CHEBI:58425 name: 5-oxo-4,5-dihydro-2-furylacetate def: "Conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid." [] synonym: "(5-oxo-4,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1/fC6H5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPEHSARSWGDCEX-ZXOXETKNCW" RELATED InChIKey [ChEBI:] xref: Beilstein:6197268 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18267 ! 5-oxo-4,5-dihydro-2-furylacetic acid [Term] id: CHEBI:58426 name: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-) def: "Dianion of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide." [] synonym: "C8H13N2O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6-,7-,8?/m1/s1/fC8H13N2O9P/h9-10H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VDXLUNDMVKSKHO-VEAULAIYDS" RELATED InChIKey [ChEBI:] synonym: "N-(N-formylglycyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18272 ! N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide [Term] id: CHEBI:58427 name: (6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl \{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate def: "Dianion of N-acetyl-D-glucosaminyldiphosphodolichol." [] synonym: "C33H57NO12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1/fC33H57NO12P2/h34H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NSVKTXNITHYTDN-BABMVPEODY" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18278 ! N-acetyl-D-glucosaminyldiphosphodolichol [Term] id: CHEBI:58429 name: alpha,alpha-trehalose 6-phosphate(2-) def: "Dianion of alpha,alpha-trehalose 6-phosphate." [] synonym: "alpha-D-glucopyranosyl 6-O-phosphonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O14P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1/fC12H21O14P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LABSPYBHMPDTEL-YJYFYHSUDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3744918 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: has_functional_parent CHEBI:16551 ! alpha,alpha-trehalose relationship: is_conjugate_base_of CHEBI:18283 ! alpha,alpha-trehalose 6-phosphate [Term] id: CHEBI:58430 name: (S)-2-hydroxypropyl-CoM(1-) def: "Conjugate base of (S)-2-hydroxypropyl-CoM." [] synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O4S2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1/fC5H11O4S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-NTOPLQTCDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:18288 ! (S)-2-hydroxypropyl-CoM [Term] id: CHEBI:58431 name: jasmonate def: "Conjugate base of jasmonic acid." [] synonym: "C12H17O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1/fC12H17O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZNJFBWYDHIGLCU-SADCSKEZDK" RELATED InChIKey [ChEBI:] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35975 ! 5-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18292 ! jasmonic acid [Term] id: CHEBI:58432 name: histamium def: "Conjugate acid of histamine protonated on the side-chain nitrogen." [] synonym: "2-(1H-imidazol-4-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "C5H10N3" RELATED FORMULA [ChEBI:] synonym: "histamium cation" RELATED [ChEBI:] synonym: "InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1/fC5H10N3/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NTYJJOPFIAHURM-UHZDVIMPCE" RELATED InChIKey [ChEBI:] is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18295 ! histamine [Term] id: CHEBI:58433 name: 1D-myo-inositol 1-phosphate(2-) def: "Dianion of 1D-myo-inositol 1-phosphate." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1-phosphate dianion" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-NPXOBPJDDY" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18297 ! 1D-myo-inositol 1-phosphate [Term] id: CHEBI:58434 name: cis,trans-4-hydroxymuconic semialdehyde(1-) def: "Conjugate base of cis,trans-4-hydroxymuconic semialdehyde." [] synonym: "(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+/fC6H5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NJOJKLHNRGFVOS-POVBEPDPDT" RELATED InChIKey [ChEBI:] synonym: "OC(\\C=C/C([O-])=O)=C\\C=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18301 ! cis,trans-4-hydroxymuconic semialdehyde [Term] id: CHEBI:58435 name: 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-) def: "Tetraanion of 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide." [] synonym: "1-(5-O-phosphonato-beta-D-ribofuranosyl)-5-[(5-O-phosphonato-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide tetraanion" RELATED [ChEBI:] synonym: "C15H21N5O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/fC15H21N5O15P2/h18H,16H2/q-4/b17-3+" RELATED InChI [ChEBI:] synonym: "InChIKey=QOUSHGMTBIIAHR-BIEYGPJLDN" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\\N=C\\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18302 ! 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide [Term] id: CHEBI:58436 name: phosphatidyl-L-serine(1-) def: "The conjugate base of a phosphatidyl-L-serine compound." [] synonym: "[NH3+][C@@H](COP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H11NO10PR2" RELATED FORMULA [ChEBI:] synonym: "O-{[2,3-bis(alkanoyloxy)propoxy]phosphinato}-L-serine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58944 ! dialkyl phosphate anion relationship: is_conjugate_base_of CHEBI:18303 ! phosphatidyl-L-serine [Term] id: CHEBI:58437 name: deamido-NAD(2-) def: "Dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N6O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1/fC21H24N6O15P2/h22H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SENPVEZBRZQVST-AZUPIWQRDE" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:14105 ! deamido-NAD zwitterion [Term] id: CHEBI:58438 name: thiaminium carboxylate betaine def: "Conjugate base of thiamine(1+) carboxylic acid." [] synonym: "C12H14N4O2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=QNGQHEBFAUOYHC-DLGLGFIGCQ" RELATED InChIKey [ChEBI:] synonym: "{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}acetate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:18306 ! thiamine(1+) carboxylic acid [Term] id: CHEBI:58439 name: UDP-D-galactose(2-) def: "Dianion of UDP-D-galactose." [] synonym: "C15H22N2O17P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1/fC15H22N2O17P2/h16H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HSCJRCZFDFQWRP-PWALIONCDA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "UDP-D-galactose dianion" RELATED [ChEBI:] synonym: "uridine 5'-[3-(D-galactopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8529445 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18307 ! UDP-D-galactose [Term] id: CHEBI:58440 name: quinoline-4-carboxylate def: "Conjugate base of quinoline-4-carboxylic acid" [] synonym: "[O-]C(=O)c1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C10H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1/fC10H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VQMSRUREDGBWKT-OEOZVKLACK" RELATED InChIKey [ChEBI:] synonym: "quinoline-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3905939 "Beilstein Registry Number" xref: Gmelin:408549 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18311 ! quinoline-4-carboxylic acid [Term] id: CHEBI:58441 name: L-2-aminopentanoic acid zwitterion def: "Zwitterionic form of L-2-aminopentanoic acid." [] synonym: "(2S)-2-ammoniopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNDPXSYFESPGGJ-DQJLXCGKDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:18314 ! L-2-aminopentanoic acid [Term] id: CHEBI:58442 name: pyrroloquinoline quinone(3-) def: "Trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups." [] synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H3N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H3N2O8/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MMXZSJMASHPLLR-HIXQKXADCT" RELATED InChIKey [ChEBI:] synonym: "pyrroloquinoline quinone trianion" RELATED [ChEBI:] xref: Gmelin:342621 "Gmelin Registry Number" is_a: CHEBI:27092 ! tricarboxylate is_a: CHEBI:36141 ! quinone is_a: CHEBI:50918 ! pyrroloquinoline relationship: is_conjugate_base_of CHEBI:18315 ! pyrroloquinoline quinone [Term] id: CHEBI:58443 name: (2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate def: "Tetraanionic form of (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid." [] synonym: "(2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-N-(1,2-dicarboxylatoethyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15N4O12P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4?,5-,8-,9-,12-/m1/s1/fC13H15N4O12P/h16H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NAQGHJTUZRHGAC-QPCRYQHVDF" RELATED InChIKey [ChEBI:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18319 ! (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid [Term] id: CHEBI:58444 name: 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol def: "Conjugate base of 1-(sn-glycero-3-phospho)-1D-myo-inositol." [] synonym: "(2S)-2,3-dihydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18O11P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3?,4-,5-,6+,7-,8-,9-/m1/s1/fC9H18O11P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BMVUIWJCUQSHLZ-KSPKJWDNDO" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18321 ! 1-(sn-glycero-3-phospho)-1D-myo-inositol [Term] id: CHEBI:58445 name: anserine zwitterion def: "Zwitterionic form of anserine." [] synonym: "(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N4O3" RELATED FORMULA [ChEBI:] synonym: "Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MYYIAHXIVFADCU-UHLPRPDGDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:18323 ! anserine [Term] id: CHEBI:58446 name: 13-hydroxylupaninium def: "Conjugate acid of 13-hydroxylupanine." [] synonym: "(6beta,7alpha,9alpha,13alpha)-13-hydroxyspartein-16-ium-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "C15H25N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1/fC15H25N2O2/h16H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVYKIBAJVKEZSQ-GWXDIQSDDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18328 ! 13-hydroxylupanine [Term] id: CHEBI:58447 name: isovitexin-7-olate def: "The 7-oxoanion of isovitexin." [] synonym: "(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-1/t14-,17-,19+,20-,21+/m1/s1/fC21H19O10/h25h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYXNWGACZJSMBT-WGTZIWNKDP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:18330 ! isovitexin [Term] id: CHEBI:58448 name: L-thyroxine zwitterion def: "Zwitterionic form of L-thyroxine." [] synonym: "(2S)-2-ammonio-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUIIKFGFIJCVMT-ZIFCFZSGDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:18332 ! L-thyroxine [Term] id: CHEBI:58450 name: adenosine 5'-tetraphosphate(5-) def: "Pentaanionic form of adenosine 5'-tetraphosphate." [] synonym: "adenosine 5'-tetraphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-tetraphosphate pentaanion" RELATED [ChEBI:] synonym: "C10H12N5O16P4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1/fC10H12N5O16P4/h11H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=WWMWAMFHUSTZTA-SFEVJINPDE" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18334 ! adenosine 5'-(pentahydrogen tetraphosphate) [Term] id: CHEBI:58451 name: pyridoxamine 5'-phosphate(1-) def: "Conjugate base of pyridoxamine 5'-phosphate." [] synonym: "[4-(ammoniomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N2O5P" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1/fC8H12N2O5P/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMJGSOSNSPKHNH-XXSKLNNJCW" RELATED InChIKey [ChEBI:] synonym: "pyridoxamine 5'-phosphate anion" RELATED [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18335 ! pyridoxamine 5'-phosphate [Term] id: CHEBI:58452 name: 4-(phosphonatooxy)-L-threonine(2-) alt_id: CHEBI:59459 def: "Conjugate base of 4-(phosphonooxy)-L-threonine." [] synonym: "(2S,3S)-2-azaniumyl-3-hydroxy-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H8NO7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1/fC4H8NO7P/h5H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FKHAKIJOKDGEII-JAPBLZFEDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18336 ! 4-(phosphonooxy)-L-threonine [Term] id: CHEBI:58453 name: 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-) alt_id: CHEBI:59551 def: "The dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil." [] synonym: "5-amino-6-(5-phosphoribosylamino)uracil dianion" RELATED [ChEBI:] synonym: "C9H13N4O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1/fC9H13N4O9P/h11-13H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=LZEXYCAGPMYXLX-SFVSYRPIDR" RELATED InChIKey [ChEBI:] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18337 ! 5-amino-6-(5-phospho-D-ribosylamino)uracil [Term] id: CHEBI:58454 name: kynurenate alt_id: CHEBI:24991 def: "Conjugate base of kynurenic acid" [] synonym: "4-hydroxyquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1/fC10H6NO3/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HCZHHEIFKROPDY-PCSDJMSMCA" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(nc2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38773 ! quinolinemonocarboxylate relationship: is_conjugate_base_of CHEBI:18344 ! kynurenic acid [Term] id: CHEBI:58455 name: L-2-aminohexanoic acid zwitterion def: "Zwitterionic form of L-2-aminohexanoic acid." [] synonym: "(2S)-2-ammoniohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRQKBLKVPFOOQJ-PPVLDBQADG" RELATED InChIKey [ChEBI:] synonym: "L-norleucine zwitterion" RELATED [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:18347 ! L-2-aminohexanoic acid [Term] id: CHEBI:58456 name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate." [] synonym: "2,3-bis(alkanoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O19P3R2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18348 ! 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate [Term] id: CHEBI:58457 name: N(1)-(5-phospho-D-ribosyl)glycinamide(1-) def: "Conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide." [] synonym: "[NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C7H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/t3-,5-,6-,7?/m1/s1/fC7H14N2O8P/h8-9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OBQMLSFOUZUIOB-BJEJYAKDDV" RELATED InChIKey [ChEBI:] synonym: "N-(ammonioacetyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18349 ! N(1)-(5-phospho-D-ribosyl)glycinamide [Term] id: CHEBI:58458 name: (R)-2-hydroxypropyl-CoM(1-) def: "Conjugate base of (R)-2-hydroxypropyl-CoM." [] synonym: "2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O4S2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CSCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1/fC5H11O4S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWNJCCLFGYAGRK-ZULNKMEEDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:18354 ! (R)-2-hydroxypropyl-CoM [Term] id: CHEBI:58459 name: pyrroloquinoline quinol(3-) def: "Trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups." [] synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H5N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H5N2O8/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QZMUBZJJJKIXKV-SNGJEGMACZ" RELATED InChIKey [ChEBI:] synonym: "Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "pyrroloquinoline quinol trianion" RELATED [ChEBI:] xref: Gmelin:342620 "Gmelin Registry Number" is_a: CHEBI:27092 ! tricarboxylate is_a: CHEBI:50918 ! pyrroloquinoline relationship: is_conjugate_base_of CHEBI:18356 ! pyrroloquinoline quinol [Term] id: CHEBI:58460 name: 13-(2-methylcrotonoyloxy)lupaninium def: "Conjugate acid of 13-(2-methylcrotonoyloxy)lupanine." [] synonym: "(7alpha,9alpha,11beta,13alpha)-2-oxospartein-16-ium-13-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "13-(2-methylcrotonoyloxy)lupaninium cation" RELATED [ChEBI:] synonym: "[H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\\C)=C\\C" RELATED SMILES [ChEBI:] synonym: "C20H31N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1/fC20H31N2O3/h21H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPVPJQNTGLTBPC-KUCHFOBDDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18360 ! 13-(2-methylcrotonoyloxy)lupanine [Term] id: CHEBI:58461 name: 17-O-deacetylvindolinium def: "Conjugate acid of 17-O-deacetylvindoline." [] synonym: "[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H]" RELATED SMILES [ChEBI:] synonym: "C23H31N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22-,23-/m0/s1/fC23H31N2O5/h25H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDKMPOJNYNVYLA-SOIPOVJCDX" RELATED InChIKey [ChEBI:] synonym: "methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18362 ! 17-O-deacetylvindoline [Term] id: CHEBI:58462 name: 7,8-dihydroneopterin 3'-triphosphate(4-) def: "Tetraanion of 7,8-dihydroneopterin 3'-triphosphate." [] synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydroneopterin 3'-triphosphate tetracation" RELATED [ChEBI:] synonym: "C9H12N5O13P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1/fC9H12N5O13P3/h11,14H,10H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DGGUVLXVLHAAGT-LZKDVIRLDU" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18372 ! 7,8-dihydroneopterin 3'-triphosphate [Term] id: CHEBI:58463 name: (7S)-salutaridinol(1+) def: "Conjugate acid of (7S)-salutaridinol." [] synonym: "(7S)-salutaridinol cation" RELATED [ChEBI:] synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-4,7alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14+,19+/m1/s1/fC19H24NO4/h20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLSADFZHWMEBHH-CUZLGNMADQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18373 ! (7S)-salutaridinol [Term] id: CHEBI:58464 name: nucleoside 3',5'-cyclic phosphate anion def: "The conjugate base of a nucleoside 3',5'-cyclic phosphate." [] synonym: "[O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" RELATED SMILES [ChEBI:] synonym: "C5H6O5PR2" RELATED FORMULA [ChEBI:] synonym: "nucleoside 3',5'-cyclic phosphate anions" RELATED [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18375 ! nucleoside 3',5'-cyclic phosphate [Term] id: CHEBI:58465 name: dermatan sulfate(2-) def: "Conjugate base of dermatan sulfate." [] synonym: "C16H25NO14S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:58958 ! organosulfate oxoanion relationship: is_conjugate_base_of CHEBI:18376 ! dermatan sulfate [Term] id: CHEBI:58466 name: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-) def: "Dianion of 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate." [] synonym: "2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate dianion" RELATED [ChEBI:] synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H127N2O20P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1/fC68H127N2O20P/h69-70H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HLDJGHAAKRKPAV-BGADOONEDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18380 ! 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate [Term] id: CHEBI:58467 name: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) def: "Dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." [] synonym: "1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide dianion" RELATED [ChEBI:] synonym: "[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "C10H13N4O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1/fC10H13N4O9P/h13H,11H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABCOOORLYAOBOZ-MAJMPOHLDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18381 ! 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide [Term] id: CHEBI:58468 name: 3-aminoalanine zwitterion def: "Zwitterionic form of 3-aminoalanine where the 3-amino group is protonated." [] synonym: "2-amino-3-ammoniopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=PECYZEOJVXMISF-JLSKMEETCY" RELATED InChIKey [ChEBI:] synonym: "NC(C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:18383 ! 3-aminoalanine [Term] id: CHEBI:58469 name: 1D-myo-inositol 4-phosphate(2-) def: "Dianion of 1D-myo-inositol 4-phosphate." [] synonym: "(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" RELATED [IUPAC:] synonym: "1D-myo-inositol 4-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 4-phosphate dianion" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=INAPMGSXUVUWAF-YYLDEDMXDX" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18384 ! 1D-myo-inositol 4-phosphate [Term] id: CHEBI:58470 name: apigenin-7-olate def: "The 7-oxoanion of apigenin" [] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1/fC15H9O5/h17h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KZNIFHPLKGYRTM-JATRNEPFCF" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1" RELATED SMILES [ChEBI:] xref: Beilstein:6979399 "Beilstein Registry Number" is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:18388 ! apigenin [Term] id: CHEBI:58471 name: bis(beta-glucosyluronate)bilirubin def: "Conjugate base of bis(beta-glucosyluronic acid)bilirubin." [] synonym: "1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H50N4O18" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-2/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1/fC45H50N4O18/h48-49H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SCJLWMXOOYZBTH-XBKITCSODK" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:18392 ! bis(beta-glucosyluronic acid)bilirubin [Term] id: CHEBI:58472 name: beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-) def: "Conjugate base of beta-D-mannosyldiacetylchitobiosyldiphosphodolichol." [] synonym: "C47H80N2O22P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/p-2/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1/fC47H80N2O22P2/h48-49H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CMBCFQGXXHOGEH-JYWSGHSEDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18396 ! beta-D-mannosyldiacetylchitobiosyldiphosphodolichol [Term] id: CHEBI:58473 name: codeinone(1+) def: "Conjugate acid of codeinone." [] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "C18H20NO3" RELATED FORMULA [ChEBI:] synonym: "codeinone cation" RELATED [ChEBI:] synonym: "InChI=1/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1/fC18H20NO3/h19H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYYVYLMBEZUESM-CQRUQOKNDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18399 ! codeinone [Term] id: CHEBI:58474 name: 3,6-dioxocyclohexa-1,4-dien-1-olate def: "Conjugate base of 2-hydroxy-1,4-benzoquinone" [] synonym: "3,6-dioxocyclohexa-1,4-dien-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "C6H3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1/fC6H3O3/h9h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GPLIMIJPIZGPIF-VCOKVFCXCU" RELATED InChIKey [ChEBI:] xref: Beilstein:8199492 "Beilstein Registry Number" is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:18400 ! 2-hydroxy-1,4-benzoquinone [Term] id: CHEBI:58475 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) def: "Dianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." [] synonym: "5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide dianion" RELATED [ChEBI:] synonym: "C9H13N4O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1/fC9H13N4O8P/h11H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NOTGFIUVDGNKRI-CSHNONCNDJ" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N" RELATED SMILES [ChEBI:] xref: Beilstein:6669264 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18406 ! 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide [Term] id: CHEBI:58476 name: (2S)-2-hydroxy-2-methyl-3-oxobutanoate def: "conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid." [] synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1/fC5H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMDWGEGFJUBKLB-IIIUPWJTDS" RELATED InChIKey [ChEBI:] xref: Beilstein:3604088 "Beilstein Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18409 ! (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid [Term] id: CHEBI:58477 name: N(omega)-phosphonato-L-arginine def: "Conjugate base of N(omega)-phospho-L-arginine." [] synonym: "(2S)-2-ammonio-5-{[iminio(phosphonatoamino)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H14N4O5P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1/fC6H14N4O5P/h7,9-10H,8H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CCTIOCVIZPCTGO-MSGKSXBIDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18412 ! N(omega)-phospho-L-arginine [Term] id: CHEBI:58478 name: 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine def: "Conjugate base of 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine." [] synonym: "1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N3O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8?/m1/s1/fC8H15N3O8P/h10-11H,9H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMCOGCVKOAOZQM-IYLJJUJXDO" RELATED InChIKey [ChEBI:] synonym: "N-(2-formamido-1-iminioethyl)-5-O-phosphonato-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@H]1[C@@H](O)C(NC(=[NH2+])CNC=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18413 ! 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine [Term] id: CHEBI:58479 name: N-formimidoylglycine zwitterion def: "Zwitterion form of N-formimidoylglycine." [] synonym: "[(iminiomethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CNC=[NH2+]" RELATED SMILES [ChEBI:] synonym: "C3H6N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/f/h5H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LLKCTZRWBHOKFF-VVICWVDFCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:18415 ! N-formimidoylglycine [Term] id: CHEBI:58480 name: N-[(R)-pantothenoyl]-L-cysteinate def: "Conjugate base of N-[(R)-pantothenoyl]-L-cysteine." [] synonym: "C12H21N2O6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1/fC12H21N2O6S/h13-14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSYCTARXWYLMOF-ZOKKLXEPDZ" RELATED InChIKey [ChEBI:] synonym: "N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteinate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6584591 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18416 ! N-[(R)-pantothenoyl]-L-cysteine [Term] id: CHEBI:58481 name: (RS)-coclaurinium def: "Conjugate acid of (RS)-coclaurine." [] synonym: "7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/fC17H20NO3/h18H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVVKXRQZSRUVPY-YIVZUVHQCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18417 ! (RS)-coclaurine [Term] id: CHEBI:58482 name: (RS)-norcoclaurinium def: "conjugate acid of (RS)-norcoclaurine" [] synonym: "(RS)-norcoclaurinium cation" RELATED [ChEBI:] synonym: "6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/fC16H18NO3/h17H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRCQWQRFZITDX-FFOBFLQQCG" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18418 ! (RS)-norcoclaurine [Term] id: CHEBI:58483 name: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-) def: "Dianion of 2-C-methyl-D-erythritol 2,4-cyclic diphosphate." [] synonym: "(6S,7R)-7-hydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4-diolate 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-methyl-D-erythritol 2,4-cyclic diphosphate dianion" RELATED [ChEBI:] synonym: "C5H10O9P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1/fC5H10O9P2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SFRQRNJMIIUYDI-NPHYUVDQDB" RELATED InChIKey [ChEBI:] xref: Beilstein:9070121 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18425 ! 2-C-methyl-D-erythritol 2,4-cyclic diphosphate [Term] id: CHEBI:58484 name: 1D-myo-inositol 1,2-cyclic phosphate(1-) def: "Anion of 1D-myo-inositol 1,2-cyclic phosphate." [] synonym: "1D-myo-inositol 1,2-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1/fC6H10O8P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXHMVNXROAUURW-ZVPGNLFKDF" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5082175 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18426 ! 1D-myo-inositol 1,2-cyclic phosphate [Term] id: CHEBI:58485 name: 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium synonym: "CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1/fC22H29N2O4/h24H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MLIQIRKAHMVCDD-DTGCGVDBDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:18430 ! 3-hydroxy-16-methoxy-2,3-dihydrotabersonine [Term] id: CHEBI:58487 name: 2'-deoxymugineate def: "Conjugate base of 2'-deoxymugineic acid." [] synonym: "(2S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}propyl]azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1/fC12H19N2O7/h13-14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CUZKLRTTYZOCSD-IXZPCUNADZ" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_base_of CHEBI:19274 ! 2'-deoxymugineic acid [Term] id: CHEBI:58488 name: 3-epi-3-hydroxymugineate(2-) def: "Dianionic form of 3-epi-3-hydroxymugineate." [] synonym: "(2S,3S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1/fC12H18N2O9/h13H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QPIOQLJXMZWNFJ-KEPJZNRZDY" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_base_of CHEBI:20013 ! 3-epi-3-hydroxymugineic acid [Term] id: CHEBI:58489 name: 5-guanidino-2-oxopentanoic acid zwitterion def: "Zwitterionic form of 5-guanidino-2-oxopentanoic acid." [] synonym: "5-{[amino(iminio)methyl]amino}-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h9H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARBHXJXXVVHMET-JMLXEIKVCC" RELATED InChIKey [ChEBI:] synonym: "NC(=[NH2+])NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:28116 ! 5-guanidino-2-oxopentanoic acid [Term] id: CHEBI:58490 name: (+)-8'-hydroxyabscisate def: "Conjugate base of (+)-8'-hydroxyabscisic acid." [] synonym: "(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1/fC15H19O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVFORCKFTWHFAR-VLQUIZFQDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:20805 ! (+)-8'-hydroxyabscisic acid [Term] id: CHEBI:58495 name: (2S)-2-carbamoylpyrrolidin-1-ium def: "Conjugate acid of L-prolinamide." [] synonym: "(2S)-2-carbamoylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1/fC5H11N2O/h7H,6H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLJNHYLEOZPXFW-FZBKRDFLDD" RELATED InChIKey [ChEBI:] synonym: "NC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:21374 ! L-prolinamide [Term] id: CHEBI:58496 name: N-acetyl-D-amino acid anion def: "The conjugate base of an N-acetyl-D-amino acid." [] synonym: "C4H5NO3R" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "N-acetyl-D-amino acid anions" RELATED [ChEBI:] synonym: "N-acetyl-D-amino carboxylate anions" RELATED [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:21501 ! N-acetyl-D-amino acid [Term] id: CHEBI:58497 name: N-acyl-L-aspartate(2-) def: "Conjugate base of an N-acyl-L-aspartic acid." [] synonym: "[O-]C(=O)C[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H4NO5" RELATED FORMULA [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:21647 ! N-acyl-L-aspartic acid [Term] id: CHEBI:58498 name: 6-acetamido-3-aminohexanoic acid zwitterion def: "Zwitterionic form of 6-acetamido-3-aminohexanoic acid." [] synonym: "6-acetamido-3-ammoniohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC([NH3+])CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h9-10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBZWIPOSTWTKSV-XMBMESGPCK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:2164 ! 6-acetamido-3-aminohexanoic acid [Term] id: CHEBI:58499 name: L-pyrrolysine zwitterion def: "Zwitterionic form of L-pyrrolysine." [] synonym: "(2S)-2-ammonio-6-({[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1/f/h13,15H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFOMKMMPBOQKMC-KZGWZDONDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:21860 ! L-pyrrolysine [Term] id: CHEBI:58500 name: 7,8-diaminononanoate cation def: "Conjugate acid of 7,8-diaminononanoic acid." [] synonym: "7,8-diammoniononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])C([NH3+])CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/fC9H21N2O2/h10-11H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KCEGBPIYGIWCDH-BTEZQEINCX" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:2247 ! 7,8-diaminononanoic acid [Term] id: CHEBI:58501 name: 7beta-aminocephalosporanic acid zwitterion def: "Zwitterionic form of 7beta-aminocephalosporanic acid." [] synonym: "(6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H12N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=HSHGZXNAXBPPDL-SGSPECEFDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:2255 ! 7beta-aminocephalosporanic acid [Term] id: CHEBI:58502 name: adenosylcobinamide phosphate(1-) def: "Conjugate base of adenosylcobinamide phosphate." [] synonym: "C58H83CoN16O14P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N([Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)\\C1=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1/fC48H71N11O11P.C10H12N5O3.Co/h55H,49-54H2;11H2;/q-3;;m/b31-19-,41-24-,42-25-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=MQCMBMUJJHSGIF-ZJWZOZPODW" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:2481 ! adenosylcobinamide phosphate [Term] id: CHEBI:58503 name: adenosylcob(III)yrinate a,c-diamide(4-) def: "Conjugate base of adenosylcob(III)yrinic acid a,c-diamide." [] synonym: "C55H68CoN11O15" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1/fC45H56N6O12.C10H12N5O3.Co/h46-47H2;11H2;/q-6;;m/b28-18-,38-21-,39-22-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OCNLJCZKGHKJGF-UNJJTBJXDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35755 ! pentacarboxylic acid anion relationship: is_conjugate_base_of CHEBI:2482 ! adenosylcob(III)yrinic acid a,c-diamide [Term] id: CHEBI:58504 name: adenosylcobyrate def: "Conjugate base of adenosylcobyric acid." [] synonym: "C55H76CoN15O11" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC(N)=O)C3(C)C)\\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC(N)=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC(N)=O)[C@]3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1/fC45H64N10O8.C10H12N5O3.Co/h46-51H2;11H2;/q-2;;m/b28-18-,38-21-,39-22-;;" RELATED InChI [ChEBI:] synonym: "InChIKey=AXZSUSWNAXMBBB-ZNBGSBCCDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:33906 ! cobalt corrinoid relationship: is_conjugate_base_of CHEBI:2483 ! adenosylcobyric acid [Term] id: CHEBI:58505 name: mugineate(2-) def: "Dianionic form of mugineic acid." [] synonym: "(2S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]azetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1/fC12H18N2O8/h13H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GJRGEVKCJPPZIT-BSSPWDIEDN" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_base_of CHEBI:25426 ! mugineic acid [Term] id: CHEBI:58506 name: Ile(5)-angiotensin II dizwitterion def: "Dizwitterionic form of Ile(5)-angiotensin II." [] synonym: "C50H71N13O12" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1/f/h51,55-62H,52-53H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CZGUSIXMZVURDU-XCUIZOIHDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:2719 ! Ile(5)-angiotensin II [Term] id: CHEBI:58507 name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanionic form of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H74N7O21P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/fC48H74N7O21P3S/h50-51H,49H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=AWLXQJGPNLCTLM-IXXVBKSNDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:27379 ! 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA [Term] id: CHEBI:58509 name: 1-pyrroline-3-hydroxy-5-carboxylate def: "Conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid." [] synonym: "4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/fC5H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-BBAMJJPTCL" RELATED InChIKey [ChEBI:] synonym: "OC1CC(N=C1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26457 ! 1-pyrrolinecarboxylate relationship: is_conjugate_base_of CHEBI:27391 ! 1-pyrroline-3-hydroxy-5-carboxylic acid [Term] id: CHEBI:58511 name: D-erythro-3-methylmalate(2-) def: "Dianion of D-erythro-3-methylmalic acid." [] synonym: "(2R,3S)-2-hydroxy-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1/fC5H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPYQJIHHTGFBLN-RKSPWZLADC" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:27394 ! D-erythro-3-methylmalic acid [Term] id: CHEBI:58513 name: precorrin-6X(8-) def: "Octacarboxylate anion of precorrin-6X." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H46N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-8/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1/fC44H46N4O16/q-8" RELATED InChI [ChEBI:] synonym: "InChIKey=SOHWQLUTRKYCGZ-AGTOVZMZDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27513 ! precorrin-6X [Term] id: CHEBI:58514 name: N(2)-succinyl-L-ornithinate(1-) def: "Conjugate base of N(2)-succinyl-L-ornithine." [] synonym: "(2S)-5-ammonio-2-[(3-carboxylatopropanoyl)amino]pentanoate" RELATED [ChEBI:] synonym: "[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1/fC9H15N2O5/h10-11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWXQFHJBQHTHMK-UETWUKDZDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:27574 ! N(2)-succinyl-L-ornithine [Term] id: CHEBI:58515 name: ectoine zwitterion synonym: "CC1=[NH+][C@@H](CCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7-8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQXNXVUDBPYKBA-SSBUZBSSDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:27592 ! ectoine [Term] id: CHEBI:58516 name: alpha-D-glucosamine 1-phosphate(1-) def: "Conjugate base of alpha-D-glucosamine 1-phosphate." [] synonym: "2-ammonio-2-deoxy-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1/fC6H13NO8P/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMJBYRVFGYXULK-PELSCQFTDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27625 ! alpha-D-glucosamine 1-phosphate [Term] id: CHEBI:58517 name: 3,4-dehydrothiomorpholine-3-carboxylate def: "Conjugate base of 3,4-dehydrothiomorpholine-3-carboxylic acid." [] synonym: "5,6-dihydro-2H-1,4-thiazine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1=NCCSC1" RELATED SMILES [ChEBI:] synonym: "C5H6NO2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1/fC5H6NO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRXJCQXGAHSUJC-HHVDUCMZCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:27626 ! 3,4-dehydrothiomorpholine-3-carboxylic acid [Term] id: CHEBI:585173 name: 7-(5-O-phosphono-beta-D-ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide alt_id: CHEBI:40414 is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:48035 ! imidazothiadiazine is_a: CHEBI:51871 ! sulfamides [Term] id: CHEBI:58518 name: precorrin-5(8-) def: "Octacarboxylate anion of precorrin-5." [] synonym: "3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H46N4O17" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-8/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1/fC45H46N4O17/q-8" RELATED InChI [ChEBI:] synonym: "InChIKey=OUPXZNRNMLYOGK-BNCWYTKADO" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27630 ! precorrin-5 [Term] id: CHEBI:585184 name: 7-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide alt_id: CHEBI:39533 is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:48035 ! imidazothiadiazine relationship: has_functional_parent CHEBI:29368 ! sulfamide [Term] id: CHEBI:58519 name: (E)-2-benzylidenesuccinyl-CoA(5-) def: "Pentaanion of (E)-2-benzylidenesuccinyl-CoA." [] synonym: "C32H39N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC([O-])=O)=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12+/t20-,24-,25-,26+,30-/m1/s1/fC32H39N7O19P3S/h34-35H,33H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=CIZCKPNGZPENDV-JOENDNHQDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:27639 ! (E)-2-benzylidenesuccinyl-CoA [Term] id: CHEBI:58520 name: N-succinyl-L-glutamic 5-semialdehyde(2-) def: "Conjugate base of N-succinyl-L-glutamic 5-semialdehyde." [] synonym: "(2S)-2-[(3-carboxylatopropanoyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H11NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1/fC9H11NO6/h10H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XTOKIEIBKARFSZ-HAFMDQAUDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:27657 ! N-succinyl-L-glutamic 5-semialdehyde [Term] id: CHEBI:58521 name: trans-3-enoyl-CoA(4-) def: "The tetraanion of a trans-3-enoyl-CoA compound." [] synonym: "C25H35N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:27700 ! trans-3-enoyl-CoA [Term] id: CHEBI:585218 name: [(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone alt_id: CHEBI:43993 is_a: CHEBI:47956 ! thiocarboxamide is_a: CHEBI:48546 ! pyrimidinethione [Term] id: CHEBI:58522 name: precorrin-3B(7-) def: "Heptacarboxylate anion of precorrin-3B." [] synonym: "3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxylatoethyl)-3,8,17-tris(carboxylatomethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H43N4O17" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(O)c2[nH]c(Cc3[nH]c(\\C=C4/N=C(/C=C5\\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1/fC43H43N4O17/q-7" RELATED InChI [ChEBI:] synonym: "InChIKey=KJHZYYJBHKAUHS-GODCNUHUDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27711 ! precorrin-3B [Term] id: CHEBI:58523 name: (5S)-5-amino-3-oxohexanoic acid zwitterion def: "Zwitterionic form of (5S)-5-amino-3-oxohexanoic acid." [] synonym: "(5S)-5-ammonio-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=FAASBXNEOGMQHS-XWEZEGGSDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:27713 ! (5S)-5-amino-3-oxohexanoic acid [Term] id: CHEBI:58524 name: gibberellin A1(1-) alt_id: CHEBI:59506 def: "Conjugate base of gibberellin A1." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H23O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1/fC19H23O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLJLRLWOEMWYQK-KNKHLRLSDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:59139 ! gibberellin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27717 ! gibberellin A1 [Term] id: CHEBI:58525 name: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(4-) def: "Tetraanion of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide." [] synonym: "5-[(5-O-phosphonato-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-O-phosphonato-D-ribosyl)imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21N5O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1/fC15H21N5O15P2/h18H,16H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BLKFNHOCHNCLII-OZJDJRBNDD" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27735 ! 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide [Term] id: CHEBI:58526 name: gibberellin A20(1-) alt_id: CHEBI:59510 def: "Conjugate base of gibberellin A20." [] synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)CCC[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H23O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1/fC19H23O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OXFPYCSNYOFUCH-WZJAUFIRDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:59139 ! gibberellin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27742 ! gibberellin A20 [Term] id: CHEBI:58527 name: D-ribosylnicotinate def: "Conjugate base of D-ribosylnicotinic acid." [] synonym: "1-(beta-D-ribofuranosyl)pyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13NO6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOBW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4154357 "Beilstein Registry Number" is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:27748 ! D-ribosylnicotinic acid [Term] id: CHEBI:58528 name: 3-hydroxypropanoyl-CoA(4-) def: "Tetraanion of 3-hydroxypropanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1/fC24H36N7O18P3S/h26-27H,25H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BERBFZCUSMQABM-JOEMRARTDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:27762 ! 3-hydroxypropanoyl-CoA [Term] id: CHEBI:58529 name: P(1),P(3)-bis(5'-adenosyl) triphosphate(4-) def: "Trianion of P(1),P(3)-bis(5'-adenosyl) triphosphate." [] synonym: "C20H24N10O16P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/fC20H24N10O16P3/h21-22H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QCICUPZZLIQAPA-XVMVVWDYDO" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "P(1),P(3)-bis(5'-adenosyl) triphosphate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9110836 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27775 ! P(1),P(3)-bis(5'-adenosyl) triphosphate [Term] id: CHEBI:5853 name: ibogamine def: "An indole alkaloid fundamental parent that has formula C19H24N2." [] synonym: "[H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(CCc1c2[nH]c2ccccc12)C3" RELATED SMILES [ChEBI:] synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ibogamine" EXACT [KEGG COMPOUND:] synonym: "ibogamine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LRLCVRYKAFDXKU-YGOSVGOTBC" RELATED InChIKey [ChEBI:] xref: Beilstein:26631 "Beilstein Registry Number" xref: Beilstein:5753131 "Beilstein Registry Number" xref: ChemIDplus:481-87-8 "CAS Registry Number" xref: KEGG COMPOUND:481-87-8 "CAS Registry Number" xref: KEGG COMPOUND:C09215 "KEGG COMPOUND" is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:58530 name: gentamycin C1a(5+) def: "Pentacation of gentamycin C1a." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diammmonio-3-[3-deoxy-4-C-methyl-3-(methylammonio)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H44N5O7" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1/fC19H44N5O7/h20-24H/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=VEGXETMJINRLTH-UCHTWLLSDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:27784 ! gentamycin C1a [Term] id: CHEBI:58531 name: Se-methyl-L-selenocysteine zwitterion def: "Zwitterionic form of Se-methyl-L-selenocysteine." [] synonym: "(2R)-2-ammonio-3-(methylselanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-QWGIKHKVDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:27812 ! Se-methyl-L-selenocysteine [Term] id: CHEBI:58532 name: precorrin-6Y(6-) def: "Hexaanion of precorrin-6Y." [] synonym: "C44H50N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\[NH2+][C@@](C)([C@@H]5N=C(\\C=C([NH2+]1)\\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1/fC44H50N4O16/h47-48H/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=NWRSYSRVTYBWJV-LPVFRQGBDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27858 ! precorrin-6Y [Term] id: CHEBI:58533 name: S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-) def: "Dianion of S-methyl-5-thio-alpha-D-ribose 1-phosphate." [] synonym: "5-S-methyl-1-O-phosphonato-5-thio-alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7PS" RELATED FORMULA [ChEBI:] synonym: "CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1/fC6H11O7PS/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JTFITTQBRJDSTL-OBDFNCHUDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27859 ! S-methyl-5-thio-alpha-D-ribose 1-phosphate [Term] id: CHEBI:58534 name: 6-phospho-beta-D-galactoside(2-) def: "Dianionic form of a 6-phospho-beta-D-galactoside." [] synonym: "C6H10O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27887 ! 6-phospho-beta-D-galactoside [Term] id: CHEBI:58535 name: N(8)-acetylspermidinium(2+) def: "The dication of N(8)-acetylspermidine." [] synonym: "C9H23N3O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2/fC9H23N3O/h10-12H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=FONIWJIDLJEJTL-JYAJLLJVCI" RELATED InChIKey [ChEBI:] synonym: "N-(4-acetamidobutyl)propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:27911 ! N(8)-acetylspermidine [Term] id: CHEBI:58536 name: hydrogenobyrinic acid a,c-diamide(4-) def: "Tetraanion of hydrogenobyrinic acid a,c-diamide" [] synonym: "C45H58N6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1/fC45H58N6O12/h51H,46-47H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=JJMDOVLPFPOLFZ-DXECWBNTDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27914 ! hydrogenobyrinic acid a,c-diamide [Term] id: CHEBI:58537 name: cob(II)yrinic acid a,c diamide(4-) def: "Tetraanion of cob(II)yrinic acid a,c diamide." [] synonym: "C45H56CoN6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+])[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H56N6O12.Co/h46-47H2;/q-6;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=IADMSJRJSGLGJI-GDCKHNCGDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27937 ! cob(II)yrinic acid a,c diamide [Term] id: CHEBI:58538 name: (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate def: "Trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions." [] synonym: "(3R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1/fC4H4O8P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=MZJFVXDTNBHTKZ-GXDZQVSFDX" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27951 ! (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid [Term] id: CHEBI:58539 name: L-dehydroascorbic acid(1-) def: "Conjugate base of L-dehydroascorbic acid." [] synonym: "2-[(1S)-1,2-dihydroxyethyl]-3,4,5-trioxotetrahydrofuran-2-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1/t2-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OESHPIGALOBJLM-REOHCLBHBJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)[C-]1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:27956 ! L-dehydroascorbic acid [Term] id: CHEBI:58540 name: Kdo2-lipid A(6-) def: "Hexaanion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C110H196N2O39P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-6/t79-,80-,81-,82-,83-,84?,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1/fC110H196N2O39P2/h111-112H/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=DIXUKJUHGLIZGU-BVVOLTHPDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27963 ! Kdo2-lipid A [Term] id: CHEBI:58541 name: 5-methyldeoxycytidine 5'-diphosphate(3-) def: "Conjugate base of 5-methyldeoxycytidine 5'-(trihydrogen diphosphate)." [] synonym: "2'-deoxy-5-methyl-5'-O-[(phosphonatooxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N3O10P2" RELATED FORMULA [ChEBI:] synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1/fC10H14N3O10P2/h11H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=SHFOWZBOBJJZAP-PFLOXHAMDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27964 ! 5-methyldeoxycytidine 5'-(trihydrogen diphosphate) [Term] id: CHEBI:58542 name: D-arabino-hex-3-ulose 6-phosphate(2-) def: "Dianion of D-arabino-hex-3-ulose 6-phosphate." [] synonym: "6-O-phosphonato-D-arabino-hex-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UZYFNQCWJLIAKE-JCHLCZLJCG" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:27973 ! D-arabino-hex-3-ulose 6-phosphate [Term] id: CHEBI:58543 name: cis-dodec-3-enoyl-CoA(4-) def: "An acyl-CoA oxoanion that has formula C33H52N7O17P3S." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1/fC33H52N7O17P3S/h35-36H,34H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=XEMIVMKTVGRFTD-WAMGDYHGDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:27989 ! cis-dodec-3-enoyl-CoA [Term] id: CHEBI:58544 name: 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate def: "Conjugate base of 3,3',4',5,7-pentahydroxy-8-methoxyflavone" [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H11O8" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c([O-])c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1/fC16H11O8/h22h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZASFHSAGASJGRN-CBNQJNQYCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:28018 ! 3,3',4',5,7-pentahydroxy-8-methoxyflavone [Term] id: CHEBI:58546 name: cyanidin 3-O-rutinoside betaine def: "Conjugate base of cyanidin 3-O-rutinoside." [] synonym: "3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/f/h28-29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=USNPULRDBDVJAO-AIUNEEGLDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:51978 ! oxonium betaine relationship: is_conjugate_base_of CHEBI:28064 ! cyanidin 3-O-rutinoside [Term] id: CHEBI:58547 name: N-hydroxy-L-tyrosinate def: "Conjugate base of N-hydroxy-L-tyrosine." [] synonym: "C9H10NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1/fC9H10NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNIUEVQJABPUIJ-ADUHCUAVDP" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "ON[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:59258 ! N-hydroxy-alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:28089 ! N-hydroxy-L-tyrosine [Term] id: CHEBI:58548 name: S-methyl-5-thio-D-ribulose 1-phosphate(2-) def: "Dianion of S-methyl-5-thio-D-ribulose 1-phosphate." [] synonym: "5-S-methyl-1-O-phosphonato-5-thio-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7PS" RELATED FORMULA [ChEBI:] synonym: "CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1/fC6H11O7PS/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CNSJRYUMVMWNMC-JTJZUMPNDD" RELATED InChIKey [ChEBI:] xref: Beilstein:11409869 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28096 ! S-methyl-5-thio-D-ribulose 1-phosphate [Term] id: CHEBI:58549 name: kanamycin B(5+) def: "Pentacation of kanamycin B." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diammmonio-3-(3-ammonio-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C18H42N5O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1/fC18H42N5O10/h19-23H/q+5" RELATED InChI [ChEBI:] synonym: "InChIKey=SKKLOUVUUNMCJE-SVMQHHDCDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:28098 ! kanamycin B [Term] id: CHEBI:5855 name: ibuprofen alt_id: CHEBI:111674 synonym: "(+-)-2-(p-isobutylphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "(+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "(+-)-ibuprofen" RELATED [ChemIDplus:] synonym: "(+-)-p-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "(4-isobutylphenyl)-alpha-methylacetic acid" RELATED [ChemIDplus:] synonym: "(RS)-ibuprofen" RELATED [ChemIDplus:] synonym: "2-(4-isobutylphenyl)propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "Advil" RELATED [ChemIDplus:] synonym: "alpha-(4-isobutylphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(p-isobutylphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "C13H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Cc1ccc(cc1)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Ibuprofen" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=HEFNNWSXXWATRW-YHMJCDSICY" RELATED InChIKey [ChEBI:] synonym: "Motrin" RELATED [ChemIDplus:] xref: ChemIDplus:15687-27-1 "CAS Registry Number" xref: ChemIDplus:2049713 "Beilstein Registry Number" xref: KEGG COMPOUND:15687-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C01588 "KEGG COMPOUND" xref: KEGG DRUG:D00126 "KEGG DRUG" xref: NIST Chemistry WebBook:15687-27-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic [Term] id: CHEBI:58550 name: N(1),N(12)-diacetylsperminium(2+) def: "Dication of N(1),N(12)-diacetylspermine." [] synonym: "C14H32N4O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2/fC14H32N4O2/h15-18H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPDTUDWGJMBVEP-QDCVYGPQCJ" RELATED InChIKey [ChEBI:] synonym: "N,N'-bis(3-acetamidopropyl)butane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:28101 ! N(1),N(12)-diacetylspermine [Term] id: CHEBI:58551 name: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine(2-) def: "Dication of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine." [] synonym: "C31H51N3O19P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1/fC31H51N3O19P2/h32-33H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=TZSJGZGYQDNRRX-PWDUKHLIDX" RELATED InChIKey [ChEBI:] synonym: "uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28131 ! UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine [Term] id: CHEBI:58552 name: N(2')-acetylgentamycin C1a(4+) def: "Tetracation of N(2')-acetylgentamycin C1a." [] synonym: "(1R,2S,3S,4R,6S)-4,6-diammonio-3-[3-deoxy-4-C-methyl-3-(methylammonio)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-ammmonio-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H45N5O8" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1/fC21H45N5O8/h22-26H/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=RLGSXXMFPPOROB-VURCHZEJDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:28147 ! N(2')-acetylgentamycin C1a [Term] id: CHEBI:58553 name: 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(2-) def: "Dianion of 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate." [] synonym: "3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1/fC20H33O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-VIGYTWIRDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28151 ! 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate [Term] id: CHEBI:58554 name: gibberellin A44(1-) alt_id: CHEBI:59509 def: "Conjugate base of gibberellin A44." [] synonym: "(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O" RELATED SMILES [ChEBI:] synonym: "C20H25O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1/fC20H25O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KSBJAONOPKRVRR-KCLWWQFLDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:59139 ! gibberellin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:28211 ! gibberellin A44 [Term] id: CHEBI:58555 name: S-acetylphosphopantotheine(2-) def: "Dianion of S-acetylphosphopantotheine." [] synonym: "C13H23N2O8PS" RELATED FORMULA [ChEBI:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-2/fC13H23N2O8PS/h14-15H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AJFWMDFTVVFMHY-XQBPWVSJCN" RELATED InChIKey [ChEBI:] synonym: "N-[2-(acetylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28228 ! S-acetylphosphopantotheine [Term] id: CHEBI:58556 name: (S)-2-amino-6-oxopimelate def: "Conjugate base of (S)-2-amino-6-oxopimelic acid." [] synonym: "(2S)-2-ammonio-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H10NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1/fC7H10NO5/h8H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKCSFKLWNHUBDY-MDJUIOHKDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_base_of CHEBI:28245 ! (S)-2-amino-6-oxopimelic acid [Term] id: CHEBI:58557 name: N-acetyl-D-mannosamine 6-phosphate(2-) def: "Dianion of N-acetyl-D-mannosamine 6-phosphate." [] synonym: "2-acetamido-2-deoxy-6-O-phosphonato-D-mannose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-mannose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/fC8H14NO9P/h9H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QDSLHWJDSQGPEE-VWIQXOCPCM" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28273 ! N-acetyl-D-mannosamine 6-phosphate [Term] id: CHEBI:58558 name: N-benzyloxycarbonyl-L-leucinate def: "Conjugate base of N-benzyloxycarbonyl-L-leucine." [] synonym: "C14H18NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m0/s1/fC14H18NO4/h15H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=USPFMEKVPDBMCG-NFSJHQHDDC" RELATED InChIKey [ChEBI:] synonym: "N-benzyloxycarbonyl-L-leucinate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6132572 "Beilstein Registry Number" is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:28282 ! N-benzyloxycarbonyl-L-leucine [Term] id: CHEBI:58559 name: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-) def: "Trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine." [] synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1/fC34H52N7O24P2/h35-40H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLNOPSGEZLGFAH-ZDZCPJGADJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 ! dicarboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28289 ! UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine [Term] id: CHEBI:58560 name: L-alpha-glutamyl phosphate(2-) def: "Dianion of L-alpha-glutamyl phosphate." [] synonym: "(4S)-4-ammonio-5-oxo-5-(phosphonatooxy)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H8NO7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1/fC5H8NO7P/h6H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YHMNHCAJNORJNE-QGRFIHCUDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28296 ! L-alpha-glutamyl phosphate [Term] id: CHEBI:58561 name: precorrin-3A(7-) def: "Heptaanion of precorrin-3A." [] synonym: "C43H43N4O16" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C2\\[NH2+]\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1/fC43H43N4O16/h47H/q-7" RELATED InChI [ChEBI:] synonym: "InChIKey=AILJETHLKULYHE-ZPJXEWFODQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:28307 ! precorrin-3A [Term] id: CHEBI:58562 name: all-cis-icosa-5,8,11,14,17-pentaenoate def: "Conjugate base of all-cis-icosa-5,8,11,14,17-pentaenoic acid." [] synonym: "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-/fC20H29O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAZBEHYOTPTENJ-NVASVDQGDN" RELATED InChIKey [ChEBI:] xref: Beilstein:9221337 "Beilstein Registry Number" is_a: CHEBI:2580 ! unsaturated fatty acid anion relationship: is_conjugate_base_of CHEBI:28364 ! all-cis-icosa-5,8,11,14,17-pentaenoic acid [Term] id: CHEBI:58563 name: (R)-1-ammoniopropan-2-yl phosphate(1-) def: "An organophosphate oxoanion that has formula C3H9NO4P." [] synonym: "(2R)-1-ammoniopropan-2-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9NO4P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C[NH3+])OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1/fC3H9NO4P/h4H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBOLZUJJGUZUDC-QBYYLDMQDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28390 ! (R)-1-aminopropan-2-yl phosphate [Term] id: CHEBI:58564 name: 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate def: "Trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid." [] synonym: "5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11N3O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-3/t3-,5-,6-,8-/m1/s1/fC9H11N3O9P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XFVULMDJZXYMSG-UGAKDYATDA" RELATED InChIKey [ChEBI:] synonym: "Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38466 ! imidazolyl carboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28413 ! 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid [Term] id: CHEBI:58565 name: 5-hydroxyimidazole-4-acetate def: "Conjugate base of 5-hydroxyimidazole-4-acetic acid." [] synonym: "(5-hydroxy-1H-imidazol-4-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1/fC5H5N2O3/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHUKSLQXRSAEOH-ZSZSDUDFCV" RELATED InChIKey [ChEBI:] synonym: "Oc1[nH]cnc1CC([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38466 ! imidazolyl carboxylic acid anion relationship: is_conjugate_base_of CHEBI:28416 ! 5-hydroxyimidazole-4-acetic acid [Term] id: CHEBI:58566 name: D-arabinitol 1-phosphate(2-) def: "Dianion of D-arabinitol 1-phosphate." [] synonym: "1-O-phosphonato-D-arabinitol" RELATED [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] synonym: "D-arabinitol 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1/fC5H11O8P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VJDOAZKNBQCAGE-PXQZHXGIDL" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:10092856 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28455 ! D-arabinitol 1-phosphate [Term] id: CHEBI:58567 name: ajmalinium def: "Conjugate acid of ajmaline." [] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "ajmalan-4-ium-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1/fC20H27N2O2/h22H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJDRUOGAGYHKKD-XNLFFVOWDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:28462 ! ajmaline [Term] id: CHEBI:58570 name: D-tyrosine zwitterion def: "Zwitterionic form of D-tyrosine." [] synonym: "(2R)-2-ammonio-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUYCCCASQSFEME-YCHHRCCWDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:28479 ! D-tyrosine [Term] id: CHEBI:58571 name: 5-methylbarbituride def: "Conjugate base of 5-methylbarbituric acid." [] synonym: "5-methyl-2,4,6-trioxohexahydropyrimidin-5-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O3" RELATED FORMULA [ChEBI:] synonym: "C[c-]1c(=O)[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H2,6,7,8,9,10)/q-1/f/h6-7H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBBZMONZPQRPMD-ZDKSUBDRCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:28492 ! 5-methylbarbituric acid [Term] id: CHEBI:58572 name: N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate def: "Conjugate base of N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine." [] synonym: "C14H24N3O6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1/fC14H24N3O6S/h15-17H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BYEIJZFKOAXBBV-ULFOWJOKDJ" RELATED InChIKey [ChEBI:] synonym: "N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:28496 ! N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine [Term] id: CHEBI:58573 name: kaempferol oxoanion def: "The 3-oxoanion of kaempferol." [] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H9O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1/fC15H9O6/h20h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYRMWMYZSQPJKC-BHAZMNLNCZ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:28499 ! kaempferol [Term] id: CHEBI:58574 name: 4-hydroxybutyryl-CoA(4-) def: "Tetraanion of 4-hydroxybutyryl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1/fC25H38N7O18P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=BAMBWCGEVIAQBF-JMXRVKNCDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:28522 ! 4-hydroxybutyryl-CoA [Term] id: CHEBI:58575 name: cob(I)yrinate a,c diamide(5-) def: "Pentaanion of cob(I)yrinic acid a,c diamide." [] synonym: "C45H56CoN6O12" RELATED FORMULA [ChEBI:] synonym: "CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co])[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H56N6O12.Co/h46-47H2;/q-6;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] synonym: "InChIKey=NKLHEMWEQJCPPF-GDCKHNCGDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:28531 ! cob(I)yrinic acid a,c diamide [Term] id: CHEBI:58576 name: 2-deoxy-D-ribofuranose 1-phosphate(2-) def: "Dianion of 2-deoxy-D-ribofuranose 1-phosphate." [] synonym: "2-deoxy-1-O-phosphonato-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1/fC5H9O7P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KBDKAJNTYKVSEK-DJJKLNCADD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28542 ! 2-deoxy-D-ribofuranose 1-phosphate [Term] id: CHEBI:58577 name: biochanin A 7-O-beta-D-glucoside 6''-O-malonate def: "Conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)." [] synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H23O13" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t17-,22-,23+,24-,25-/m1/s1/fC25H23O13/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRCBYTZZZFFKEN-XAJLRYPHDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:28556 ! biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) [Term] id: CHEBI:58578 name: UDP-N-acetyl-D-mannosaminouronate(3-) def: "Trianion of UDP-N-acetyl-D-mannosaminouronic acid." [] synonym: "C17H22N3O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1/fC17H22N3O18P2/h18-19H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DZOGQXKQLXAPND-NNHXRJOVDX" RELATED InChIKey [ChEBI:] xref: Beilstein:5218686 "Beilstein Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28581 ! UDP-N-acetyl-D-mannosaminouronic acid [Term] id: CHEBI:58579 name: beta-D-fructofuranose 2,6-bisphosphate(4-) def: "Tetraanion of beta-D-fructofuranose 2,6-bisphosphate." [] synonym: "2,6-di-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 2,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1/fC6H10O12P2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YXWOAJXNVLXPMU-JKRCOROVDQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4213776 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28602 ! beta-D-fructofuranose 2,6-bisphosphate [Term] id: CHEBI:58580 name: tetrahydrofolyl-poly(glutamate) def: "Polycarboxylate anion of tetrahydrofolyl-poly(glutamic acid)." [] synonym: "C24H27N8O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-3/fC24H27N8O9/h27,29-30,32H,25H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAOGJXDWOQXFBW-BEVNGJGFCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:53368 ! ionic polymer relationship: is_conjugate_base_of CHEBI:28624 ! tetrahydrofolyl-(Glu)n [Term] id: CHEBI:58581 name: precorrin-8X(7-) def: "Heptaanion of precorrin-8X." [] synonym: "3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H53N4O14" RELATED FORMULA [ChEBI:] synonym: "CC1C2=N[C@@](C)(CC3=N\\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1/fC45H53N4O14/q-7" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZFSMEIXUSJY-OKLZMDPMDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:28629 ! precorrin-8X [Term] id: CHEBI:58582 name: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-) def: "Tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid." [] synonym: "C35H51N7O26P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16-,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,34?/m0/s1/fC35H51N7O26P2/h36-41H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QUHLBZKCGUXHGP-AZIGBKLTDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28639 ! UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid [Term] id: CHEBI:58583 name: 4-acetamidobutanoyl-CoA(4-) def: "Tetraanion of 4-acetamidobutanoyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H41N8O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-4/t16-,20-,21-,22+,26-/m1/s1/fC27H41N8O18P3S/h29-31H,28H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=UEKGDRAHBCQADD-FPJBJJJPDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:28684 ! 4-acetamidobutanoyl-CoA [Term] id: CHEBI:58584 name: 20-hydroxy-leukotriene E4(1-) def: "Conjugate base of 20-hydroxy-leukotriene E4." [] synonym: "(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}-5,20-dihydroxyicosa-7,9,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C23H36NO6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1/fC23H36NO6S/h24H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BJRMBXPQAMDCMG-WMDBDQOWDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:28700 ! 20-hydroxy-leukotriene E4 [Term] id: CHEBI:58585 name: L-allothreonine zwitterion def: "Zwitterionic form of L-allothreonine." [] synonym: "(2S,3S)-2-ammonio-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-WNXQMHLRDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:28718 ! L-allothreonine [Term] id: CHEBI:58586 name: 4-hydroxyphenylglyoxylate def: "Conjugate base of 4-hydroxyphenylglyoxylic acid." [] synonym: "(4-hydroxyphenyl)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1/fC8H5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KXFJZKUFXHWWAJ-QLYKZPMPCF" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3543590 "Beilstein Registry Number" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:28719 ! 4-hydroxyphenylglyoxylic acid [Term] id: CHEBI:58587 name: gibberellin A19(2-) alt_id: CHEBI:59508 def: "Dicarboxylate anion of gibberellin A19." [] synonym: "(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H24O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1/fC20H24O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VNCQCPQAMDQEBY-YTFDQKODDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:59139 ! gibberellin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:28731 ! gibberellin A19 [Term] id: CHEBI:58588 name: flavonol(1-) def: "The conjugate base of a flavonol compound." [] synonym: "[O-]c1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1" RELATED SMILES [ChEBI:] synonym: "C15H4O3R5" RELATED FORMULA [ChEBI:] synonym: "flavonolate" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:28802 ! flavonols [Term] id: CHEBI:58589 name: pyridoxine 5'-phosphate(2-) def: "Dianion of pyridoxine 5'-phosphate." [] synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10NO6P" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(COP([O-])([O-])=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2/fC8H10NO6P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WHOMFKWHIQZTHY-AZCSIZAKCJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28803 ! pyridoxine 5'-phosphate [Term] id: CHEBI:58590 name: gibberellin A3(1-) def: "Carboxylate anion of gibberellin A3." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H21O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1/fC19H21O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXORZMNAPKEEDV-GAUAERENDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:59139 ! gibberellin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:28833 ! gibberellin A3 [Term] id: CHEBI:58591 name: 3-disulfanyl-L-alanine zwitterion def: "Zwitterionic form of 3-disulfanyl-L-alanine." [] synonym: "(2R)-2-azaniumyl-3-disulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CSS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H7NO2S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBKONSCREBSMCS-YIHAPABYDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:28839 ! 3-disulfanyl-L-alanine [Term] id: CHEBI:58592 name: 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium def: "Conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole." [] synonym: "5-amino-1-(5-O-phosphonato-D-ribofuranosyl)-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N3O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1/fC8H13N3O7P/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PDACUKOKVHBVHJ-QHHMAAIFDD" RELATED InChIKey [ChEBI:] synonym: "Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28843 ! 5-amino-1-(5-phospho-D-ribosyl)imidazole [Term] id: CHEBI:58593 name: dCDP(3-) def: "Trianion of 2'-deoxycytosine 5'-diphosphate." [] synonym: "2'-deoxycytosine 5'-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N3O10P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1/fC9H12N3O10P2/h10H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=FTDHDKPUHBLBTL-AMROADOPDZ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:11523255 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28846 ! dCDP [Term] id: CHEBI:58594 name: gibberellin A8(1-) alt_id: CHEBI:59507 def: "Conjugate base of gibberellin A8." [] synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O" RELATED SMILES [ChEBI:] synonym: "C19H23O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1/fC19H23O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZRRJZYYGOOHRC-CQKYKEDGDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:59139 ! gibberellin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:28861 ! gibberellin A8 [Term] id: CHEBI:58595 name: dGDP(2-) def: "Dianion of 2'-deoxyguanosine 5'-diphosphate." [] synonym: "2'-deoxyguanosine 5'-diphosphate" RELATED [ChEBI:] synonym: "C10H12N5O10P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1/fC10H12N5O10P2/h14H,11H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIKGWCTVFSRMJU-UAHSGXBCDA" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1" RELATED SMILES [ChEBI:] xref: Beilstein:11523263 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28862 ! dGDP [Term] id: CHEBI:58596 name: coenzyme B(3-) def: "Trianion of coenzyme B." [] synonym: "(2S,3R)-3-(phosphonatooxy)-2-[(7-sulfanylheptanoyl)amino]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO7PS" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1/fC11H19NO7PS/h12H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JBJSVEVEEGOEBZ-UWJZVLKJDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28890 ! coenzyme B [Term] id: CHEBI:58597 name: 1-phosphatidyl-myo-inositol 4,5-bisphosphate(4-) def: "Tetraanion of 1-phosphatidyl-myo-inositol 4,5-bisphosphate." [] synonym: "[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28910 ! 1-phosphatidyl-myo-inositol 4,5-bisphosphate [Term] id: CHEBI:58598 name: 1-acyl-sn-glycero-3-phospho-D-myo-inositol(1-) def: "The conjugate base of a 1-acyl-sn-glycero-3-phospho-D-myo-inositol compound." [] synonym: "(2R)-3-acyloxy-2-hydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O12PR" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28914 ! 1-acyl-sn-glycero-3-phospho-D-myo-inositol [Term] id: CHEBI:58599 name: N'-phosphonatoguanidinoethyl methyl phosphate(2-) def: "Dianion of N'-phosphoguanidinoethyl methyl phosphate." [] synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethyl methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11N3O7P2" RELATED FORMULA [ChEBI:] synonym: "COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2/fC4H11N3O7P2/h6-7H,5H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SKVVAASQKFJYKN-BOBRDSCFCL" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:28968 ! N'-phosphoguanidinoethyl methyl hydrogen phosphate [Term] id: CHEBI:58600 name: N(tele)-methylhistaminium def: "Conjugate acid of N(tele)-methylhistamine." [] synonym: "2-(1-methyl-1H-imidazol-4-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N3" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc(CC[NH3+])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1/fC6H12N3/h7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FHQDWPCFSJMNCT-OXCOGSSFCH" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:29009 ! N(tele)-methylhistamine [Term] id: CHEBI:58601 name: alpha-D-glucose 1-phosphate(2-) def: "Dianion of alpha-D-glucose 1-phosphate." [] synonym: "alpha-D-glucopyranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HXXFSFRBOHSIMQ-ZDHOQLQJDV" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3560164 "Beilstein Registry Number" xref: Gmelin:2228361 "Gmelin Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:29042 ! alpha-D-glucose 1-phosphate [Term] id: CHEBI:58602 name: D-mannosyl undecaprenyl phosphate(1-) def: "Conjugate base of D-mannosyl undecaprenyl phosphate." [] synonym: "1-O-({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H100O9P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1/fC61H100O9P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGWCSVFNNDSUBK-PFGYEJENDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:29051 ! D-mannosyl undecaprenyl phosphate [Term] id: CHEBI:58603 name: lipid IVa(4-) def: "Tetraanion of lipid IVa." [] synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H126N2O23P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1/fC68H126N2O23P2/h69-70H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KVJWZTLXIROHIL-HXFOSTIADV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:29056 ! lipid IVa [Term] id: CHEBI:58604 name: L-mimosine(1-) def: "Conjugate base of L-mimosine." [] synonym: "(2S)-2-azaniumyl-3-(3-oxido-4-oxopyridin-1(4H)-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](Cn1ccc(=O)c([O-])c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H9N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1/fC8H9N2O4/h12h,9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WZNJWVWKTVETCG-KSEPGGAFDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:29063 ! L-mimosine [Term] id: CHEBI:58605 name: 3''-adenylylstreptomycin(2+) def: "Dication of 3''-adenylylstreptomycin." [] synonym: "C31H53N12O18P" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1/fC31H53N12O18P/h37,41-42H,32-36H2/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=XXCKFFAFJMNLBC-MLYMCJQVDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:35286 ! iminium ion relationship: is_conjugate_acid_of CHEBI:29076 ! 3''-adenylylstreptomycin [Term] id: CHEBI:58606 name: synephrinium def: "Conjugate acid of synephrine." [] synonym: "2-hydroxy-2-(4-hydroxyphenyl)-N-methylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14NO2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CC(O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/fC9H14NO2/h10H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCWQPVGYLYSOX-GMYXPBJTCF" RELATED InChIKey [ChEBI:] xref: Beilstein:6721609 "Beilstein Registry Number" is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:29081 ! synephrine [Term] id: CHEBI:58607 name: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate def: "Conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid." [] synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC(=O)C(\\C)=C/C=C(/O)C([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "C19H23O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3-,16-6+/t12-,13-,19-/m0/s1/fC19H23O6/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HRJXKKSJPNWKCP-UCESORNRDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:29086 ! 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid [Term] id: CHEBI:58608 name: 1,2-diacyl-sn-glycerol 3-phosphate(2-) def: "The conjugate base of a 1,2-diacyl-sn-glycerol 3-phosphate compound." [] synonym: "(2R)-2,3-bis(acyloxy)propyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:29089 ! 1,2-diacyl-sn-glycerol 3-phosphate [Term] id: CHEBI:58609 name: D-2-ammoniohexano-6-lactam def: "Conjugate acid of D-2-aminohexano-6-lactam." [] synonym: "(3R)-2-oxoazepan-3-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m1/s1/fC6H13N2O/h7-8H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BOWUOGIPSRVRSJ-OYQKIRLADM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:29090 ! D-2-aminohexano-6-lactam [Term] id: CHEBI:58610 name: nocardicin E(1-) def: "Conjugate base of nocardicin E." [] synonym: "(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16N3O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-1/b21-15-/t14-,16+/m0/s1/fC19H16N3O7/h20H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NMMOYDKOFASOBV-GRCFDDQBDW" RELATED InChIKey [ChEBI:] synonym: "O\\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:29091 ! nocardicin E [Term] id: CHEBI:58611 name: (+-)-5-[3-(tert-butylaminium)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+) def: "Conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" [] synonym: "C17H28NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1/t12-,15?/m1/s1/fC17H28NO3/h18H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGXDICLRWHYEIS-JBWLRXLMDQ" RELATED InChIKey [ChEBI:] synonym: "rac-(2R)-N-tert-butyl-2-hydroxy-3-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:29109 ! (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [Term] id: CHEBI:58612 name: (+-)-5-[3-(tert-butylaminium)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+) def: "Conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one." [] synonym: "C17H26NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/fC17H26NO3/h18H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXHBTMCLRNMKHZ-SDNFXUCXCL" RELATED InChIKey [ChEBI:] synonym: "N-tert-butyl-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:29110 ! (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one [Term] id: CHEBI:58613 name: 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-) def: "Trianion of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate." [] synonym: "1-(2-carboxylatophenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(2-carboxylatophenyl)amino]-1-deoxy-5-O-phosphonato-D-ribulose" RELATED [ChEBI:] synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/fC12H13NO9P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QKMBYNRMPRKVTO-LUTCLMECCV" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:29112 ! 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate [Term] id: CHEBI:58614 name: 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-) def: "Dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine." [] synonym: "1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1/fC9H14N5O8P/h12,17H,11H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLCLRXKNJCOJD-AOQXPIIRDP" RELATED InChIKey [ChEBI:] synonym: "N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:29114 ! 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine [Term] id: CHEBI:58616 name: 2-methyl-4-oxo-1,4-dihydroquinolin-3-olate def: "Conjugate base of 3-hydroxy-2-methylquinolin-4(1H)-one." [] synonym: "2-methyl-4-oxo-1,4-dihydroquinolin-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1[nH]c2ccccc2c(=O)c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p-1/fC10H8NO2/h12h,11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSCXZVPPDJYLDD-JLJOTUGICM" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:29216 ! 3-hydroxy-2-methylquinolin-4(1H)-one [Term] id: CHEBI:58618 name: hydrogenselenophosphate def: "Dianionic form of selenophosphoric acid." [] synonym: "HO3PSe" RELATED FORMULA [ChEBI:] synonym: "hydrogen phosphoroselenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2/fHO3PSe/h1H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=JRPHGDYSKGJTKZ-DSIUSCIJCL" RELATED InChIKey [ChEBI:] synonym: "OP([O-])([O-])=[Se]" RELATED SMILES [ChEBI:] xref: Gmelin:324118 "Gmelin Registry Number" is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_base_of CHEBI:29269 ! selenophosphoric acid [Term] id: CHEBI:58619 name: S-alkyl thiosulfate anion def: "Conjugate base of an S-alkyl thiosulfate compound." [] synonym: "[O-]S(=O)(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "S-alkyl thiosulfate anions" RELATED [ChEBI:] synonym: "S-alkyl thiosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_base_of CHEBI:29289 ! S-alkyl thiosulfate [Term] id: CHEBI:5862 name: idazoxan alt_id: CHEBI:106784 def: "A ring assembly that has formula C11H12N2O2." [] synonym: "2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-imidazole" RELATED [ChemIDplus:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN=C(N1)C2COc3ccccc3O2" RELATED SMILES [ChEBI:] synonym: "idazoxan" RELATED INN [ChemIDplus:] synonym: "Idazoxan" EXACT [KEGG COMPOUND:] synonym: "idazoxane" RELATED INN [ChemIDplus:] synonym: "idazoxano" RELATED INN [ChemIDplus:] synonym: "idazoxanum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPMRFMKYPGXPEP-XWKXFZRBCX" RELATED InChIKey [ChEBI:] xref: Beilstein:4187224 "Beilstein Registry Number" xref: ChemIDplus:79944-58-4 "CAS Registry Number" xref: KEGG COMPOUND:79944-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C10968 "KEGG COMPOUND" xref: Patent:US2979511 "Patent" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:36820 ! ring assembly relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist [Term] id: CHEBI:58621 name: dehydroabietate def: "Conjugate base of dehydroabietic acid." [] synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "abieta-8,11,13-trien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1/fC20H27O2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NFWKVWVWBFBAOV-ALIPRUJNDX" RELATED InChIKey [ChEBI:] xref: Beilstein:8351200 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:29571 ! dehydroabietic acid [Term] id: CHEBI:58622 name: 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate(3-) def: "Trianion of 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate." [] synonym: "3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1/fC20H33O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-IFZWKUSXDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:29739 ! 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate [Term] id: CHEBI:58627 name: gibberellin A12(2-) def: "Dicarboxylate anion of gibberellin A12." [] synonym: "(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H26O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1/fC20H26O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UJFQJDAESQJXTG-NXLFYTHVDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:59139 ! gibberellin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:30088 ! gibberellin A12 [Term] id: CHEBI:58628 name: 5-diphospho-1D-myo-inositol pentakisphosphate(13-) def: "Fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate." [] synonym: "1,2,3,4,6-pentakis-O-phosphonato-1D-myo-inositol 5-diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6O27P7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+/fC6H6O27P7/q-13" RELATED InChI [ChEBI:] synonym: "InChIKey=UPHPWXPNZIOZJL-PEYRHDBTDW" RELATED InChIKey [ChEBI:] xref: Beilstein:7970764 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:30164 ! 5-diphospho-1D-myo-inositol pentakisphosphate [Term] id: CHEBI:58629 name: N-formyl-L-kynurenine zwitterion def: "Zwitterionic form of N-formyl-L-kynurenine." [] synonym: "(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYHJHXPTQMMKCA-HHXMVNHRDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:30249 ! N-formyl-L-kynurenine [Term] id: CHEBI:58630 name: N-methylanthraniloyl-CoA(4-) def: "Tetraanion of N-methylanthraniloyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H39N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1/fC29H39N8O17P3S/h32-33H,30H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCZFHXLKCLDQL-HJKRILSZDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:30305 ! N-methylanthraniloyl-CoA [Term] id: CHEBI:58631 name: N(alpha)-gamma-L-glutamylhistamine zwitterion def: "Zwitterionic form of N(alpha)-gamma-L-glutamylhistamine." [] synonym: "(2S)-2-azaniumyl-5-{[2-(1H-imidazol-4-yl)ethyl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CCC(=O)NCCc1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H16N4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1/f/h11-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGNAGOFSEBNIJN-XUCUUOERDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:30307 ! N(alpha)-gamma-L-glutamylhistamine [Term] id: CHEBI:58632 name: 2,4-divinyl protochlorophyllide a(2-) def: "Dianion of 2,4-divinyl protochlorophyllide a." [] synonym: "C35H28MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C-]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(CCC([O-])=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H31N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/fC35H28N4O5.Mg/q-4;m" RELATED InChI [ChEBI:] synonym: "InChIKey=JUNIUPXPPBQKSQ-VDFACOFDDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:30619 ! 2,4-divinyl protochlorophyllide a [Term] id: CHEBI:58633 name: L-homoserine lactone(1+) def: "Conjugate acid of L-homoserine lactone." [] synonym: "(3R)-2-oxotetrahydrofuran-3-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m1/s1/fC4H8NO2/h5H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJPWUUJVYOJNMH-DBAXKFGODV" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:30655 ! L-homoserine lactone [Term] id: CHEBI:58635 name: 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-) def: "Trianion of 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate." [] synonym: "1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1/fC20H33O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCAIWDXKLCEQEO-NURQSKQEDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:30939 ! 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate [Term] id: CHEBI:58636 name: 2-hydroxy-2,3-dihydrogenistein-7-olate def: "The 7-oxoanion of 2-hydroxy-2,3-dihydrogenistein." [] synonym: "2,5-dihydroxy-3-(4-hydroxyphenyl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H/p-1/fC15H11O6/h17h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQOJAGBSKPHQOG-LBBLFKIYCE" RELATED InChIKey [ChEBI:] synonym: "OC1Oc2cc([O-])cc(O)c2C(=O)C1c1ccc(O)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:31080 ! 2-hydroxy-2,3-dihydrogenistein [Term] id: CHEBI:58637 name: 2-hydroxy-6-oxonona-2,4,7-trienedioate def: "Dicarboxylate anion of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid." [] synonym: "2-hydroxy-6-oxonona-2,4,7-trienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C([H])=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/fC9H6O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WCJYZUFKKTYNLB-WWEIOTNYCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:31082 ! 2-hydroxy-6-oxonona-2,4,7-trienedioic acid [Term] id: CHEBI:58638 name: 4'''-demalonylsalvianin(1-) def: "Conjugate base of 4'''-demalonylsalvianin." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H37O21" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1/fC39H37O21/h40,42-43H/q-1/b8-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=HWGACSBPJIKSNP-IDEBLMHADS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:31121 ! 4'''-demalonylsalvianin [Term] id: CHEBI:58639 name: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate def: "Conjugate base of 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid." [] synonym: "4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N4O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1/fC5H5N4O5/h7,9H,6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHKYNCPIXMNTRQ-PMCRJMJGCU" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NC1=NC(=O)NC1(O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:7820454 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:31132 ! 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid [Term] id: CHEBI:5864 name: ifosfamide alt_id: CHEBI:219640 def: "A nitrogen mustard alkylating agent used in the treatment of cancer" [] synonym: "3-(2-chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide" RELATED [ChemIDplus:] synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCNP1(=O)OCCCN1CCCl" RELATED SMILES [ChEBI:] synonym: "ifosfamida" RELATED INN [ChemIDplus:] synonym: "ifosfamide" RELATED INN [ChemIDplus:] synonym: "ifosfamidum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOMGKSMUEGBAAB-KZFATGLACG" RELATED InChIKey [ChEBI:] synonym: "Iphosphamide" RELATED [DrugBank:] synonym: "Isofosfamide" RELATED [DrugBank:] synonym: "Isophosphamide" RELATED [ChemIDplus:] synonym: "isosfamide" RELATED [ChEBI:] synonym: "N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:611835 "Beilstein Registry Number" xref: ChemIDplus:3778-73-2 "CAS Registry Number" xref: DrugBank:DB01181 "DrugBank" xref: KEGG COMPOUND:3778-73-2 "CAS Registry Number" xref: KEGG COMPOUND:C07047 "KEGG COMPOUND" xref: KEGG DRUG:D00343 "KEGG DRUG" is_a: CHEBI:55369 ! ifosfamides [Term] id: CHEBI:58640 name: pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine def: "Conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside." [] synonym: "3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H36O18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1/f/h38,40-41H/b8-2+" RELATED InChI [ChEBI:] synonym: "InChIKey=MLLMLJXCGLXOIJ-GGEJDQBLDQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:51978 ! oxonium betaine relationship: is_conjugate_base_of CHEBI:31966 ! pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside [Term] id: CHEBI:58641 name: N,N-dimethylethanolamine phosphate(1-) def: "Conjugate base of N,N-dimethylethanolamine phosphate." [] synonym: "2-(dimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H11NO4P" RELATED FORMULA [ChEBI:] synonym: "C[NH+](C)CCOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1/fC4H11NO4P/h5H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLHVJAAEHMLMOI-RRAPPWAECI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:31997 ! N,N-dimethylethanolamine phosphate [Term] id: CHEBI:58642 name: 2,3-dihydroxy-trans-cinnamate def: "Conjugate base of 2,3-dihydroxy-trans-cinnamic acid." [] synonym: "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+/fC9H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SIUKXCMDYPYCLH-JAZUTULADZ" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1O" RELATED SMILES [ChEBI:] is_a: CHEBI:36091 ! cinnamates relationship: is_conjugate_base_of CHEBI:32356 ! 2,3-dihydroxy-trans-cinnamic acid [Term] id: CHEBI:58644 name: N-(4-guanidiniumylbutyl)-4-hydroxycinnamamide def: "Conjugate acid of N-(4-guanidinobutyl)-4-hydroxycinnamamide." [] synonym: "[H]C(=CC(=O)NCCCCNC(N)=[NH2+])c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "amino[(4-{[3-(4-hydroxyphenyl)acryloyl]amino}butyl)amino]methaniminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21N4O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/fC14H21N4O2/h17-18H,15-16H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AKIHYQWCLCDMMI-SNHIRLHXCQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35286 ! iminium ion relationship: is_conjugate_base_of CHEBI:32818 ! N-(4-guanidinobutyl)-4-hydroxycinnamamide [Term] id: CHEBI:58645 name: D-allothreonine zwitterion def: "Zwitterionic form of D-allothreonine." [] synonym: "(2R,3R)-2-azaniumyl-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYFVYJQAPQTCCC-CLVLJGGADP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:32826 ! D-allothreonine [Term] id: CHEBI:58647 name: amidinoproclavaminic acid zwitterion def: "Zwitterionic form of amidinoproclavaminic acid." [] synonym: "(2S,3R)-5-{[amino(iminiumyl)methyl]amino}-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16N4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1/f/h12H,10-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MPNWPLYZGCKKFY-HEVQDXPTDU" RELATED InChIKey [ChEBI:] synonym: "NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:32963 ! amidinoproclavaminic acid [Term] id: CHEBI:58648 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H90N6O38" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[N-]C(C)=[OH+])[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H6,56,57,58,59,60,67,68,69,70,71,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1/f/h55-56,58-60,68H" RELATED InChI [ChEBI:] synonym: "InChIKey=WSTCKPPBNXAYQT-JVKZHIFDDD" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:32982 ! N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine [Term] id: CHEBI:58649 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion alt_id: CHEBI:59439 def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1/f/h61-66H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHHWCYHEEOCEOF-FFUZGCAJDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:32983 ! N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine [Term] id: CHEBI:58650 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion alt_id: CHEBI:59438 def: "Zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H]([NH3+])C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1/f/h61-66H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZIOILIBSCHTXHY-FBUCEGIADP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:32984 ! N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine [Term] id: CHEBI:58652 name: N(omega)-phosphohypotaurocyamine(2-) def: "Dianion of N(omega)-phosphohypotaurocyamine." [] synonym: "2-{[iminio(phosphonatoamino)methyl]amino}ethanesulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H8N3O5PS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2/fC3H8N3O5PS/h5-6H,4H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGZSALVJNJADDS-FDGWLQOWCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:22319 ! alkanesulfinate relationship: is_conjugate_base_of CHEBI:32989 ! N(omega)-phosphohypotaurocyamine [Term] id: CHEBI:58655 name: (S)-3-aminoisobutyric acid zwitterion synonym: "C[C@@H](C[NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHPKSFMDHPSNR-QWGIKHKVDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:33094 ! (S)-3-aminoisobutyric acid [Term] id: CHEBI:58658 name: alpha-D-galacturonate def: "Conjugate base of alpha-D-galacturonic acid." [] synonym: "alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-RJGMKMBMDH" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5747263 "Beilstein Registry Number" xref: Gmelin:331607 "Gmelin Registry Number" is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:33885 ! alpha-D-galacturonic acid [Term] id: CHEBI:58659 name: 8(R)-HPODE(1-) def: "Conjugate base of 8(R)-HPODE." [] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O4" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC([O-])=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1/fC18H31O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RGJSGXNKRWWCOQ-YTMOZLQLDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:34485 ! 8(R)-HPODE [Term] id: CHEBI:58660 name: CDP-D-glucose(2-) def: "Dianion of CDP-D-glucose." [] synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "cytidine 5'-[3-(D-glucopyranosyl)diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1/fC15H23N3O16P2/h16H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CGPHZDRCVSLMCF-SVYOELIPDJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:8377192 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:35242 ! CDP-D-glucose [Term] id: CHEBI:58661 name: trypanothione disulfide(1+) def: "Conjugate acid of trypanothione disulfide." [] synonym: "(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,18,21-tetraaza-13-azoniacyclotetracosane-4,23-diyl]diimino}bis(2-azaniumyl-5-oxopentanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C27H48N9O10S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1/fC27H48N9O10S2/h28-36H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=LZMSXDHGHZKXJD-UOBLDGDWDA" RELATED InChIKey [ChEBI:] synonym: "trypanothione disulfide cation" RELATED [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:35490 ! trypanothione disulfide [Term] id: CHEBI:58665 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-) def: "Conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." [] synonym: "C57H98N3O31" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C57H99N3O31/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(69)29(58-26(2)66)25-82-53-44(77)43(76)48(36(24-65)86-53)88-54-45(78)50(40(73)33(21-62)83-54)89-52-38(60-28(4)68)42(75)47(35(23-64)85-52)87-55-46(79)51(41(74)34(22-63)84-55)91-57(56(80)81)19-31(70)37(59-27(3)67)49(90-57)39(72)32(71)20-61/h17-18,29-55,61-65,69-79H,5-16,19-25H2,1-4H3,(H,58,66)(H,59,67)(H,60,68)(H,80,81)/p-1/b18-17+/t29-,30+,31-,32+,33+,34+,35+,36+,37+,38+,39?,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53+,54-,55-,57-/m0/s1/fC57H98N3O31/h58-60H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PEDYAWPJYZKCIV-LSVOQFOHDW" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:36528 ! alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide [Term] id: CHEBI:58666 name: 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine def: "The ammonium betaine of a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." [] synonym: "2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI:] synonym: "C9H18NO7PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35284 ! ammonium betaine relationship: is_conjugate_base_of CHEBI:36702 ! 2-acyl-1-alkyl-sn-glycero-3-phosphocholine [Term] id: CHEBI:58667 name: (R)-1-pyrroline-5-carboxylate def: "Conjugate base of (R)-1-pyrroline-5-carboxylic acid." [] synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1/fC5H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DWAKNKKXGALPNW-KFVZYHSYDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:36750 ! (R)-1-pyrroline-5-carboxylic acid [Term] id: CHEBI:58668 name: (3S)-citramalyl-CoA(5-) def: "Pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H37N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26+/m1/s1/fC26H37N7O20P3S/h28-29H,27H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=XYGOWHUIVNMEIA-JDUICGFEDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:36882 ! (3S)-citramalyl-CoA [Term] id: CHEBI:58669 name: but-2-enoyl-CoA(4-) def: "Tetraanion of but-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1/fC25H36N7O17P3S/h27-28H,26H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=KFWWCMJSYSSPSK-PIWALHGXDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:36926 ! but-2-enoyl-CoA [Term] id: CHEBI:58670 name: 4-oxoprolinate def: "Conjugate base of 4-oxoproline." [] synonym: "4-oxoprolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxopyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1CC(=O)CN1" RELATED SMILES [ChEBI:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1/fC5H6NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HFXAFXVXPMUQCQ-BBAMJJPTCT" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:37011 ! 4-oxoproline [Term] id: CHEBI:58671 name: L-alpha-formylglycinate def: "Conjugate base of L-alpha-formylglycine." [] synonym: "(2S)-2-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p-1/t2-/m0/s1/fC3H4NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMTCKNXTTXDPJX-YFQNJMNDDU" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](C=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:37012 ! L-alpha-formylglycine [Term] id: CHEBI:58672 name: L-2-aminoadipate(1-) def: "Conjugate base of L-2-aminoadipic acid." [] synonym: "(2S)-2-azaniumylhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1/fC6H10NO4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYIFNHCXNCRBQI-YEZAHEBQDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:17082 ! L-2-aminoadipate(2-) relationship: is_conjugate_base_of CHEBI:37023 ! L-2-aminoadipic acid [Term] id: CHEBI:58673 name: ADP-D-ribose 2'-phosphate(4-) def: "Tetraanion of ADP-D-ribose 2'-phosphate." [] synonym: "2'-phosphonatoadenosine 5'-[3-(D-ribofuranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20N5O17P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1/fC15H20N5O17P3/h16H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=OCOLIMYIUOUURJ-YKSCQLFHDE" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:37463 ! ADP-D-ribose 2'-phosphate [Term] id: CHEBI:58674 name: D-fructofuranose 1-phosphate(2-) def: "Dianion of D-fructofuranose 1-phosphate." [] synonym: "1-O-phosphonato-D-fructofuranose" RELATED [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "D-fructofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKKZBWRNHGJEZ-YJTUTWCUDI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:37515 ! D-fructofuranose 1-phosphate [Term] id: CHEBI:58675 name: O-phosphonato-L-threonine(2-) def: "Dianion of O-phospho-L-threonine." [] synonym: "(2S,3R)-2-azaniumyl-3-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO6P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1/fC4H8NO6P/h5H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=USRGIUJOYOXOQJ-ZYLIHZIGDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:37525 ! O-phospho-L-threonine [Term] id: CHEBI:58677 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H76N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/fC48H76N7O20P3S/h50-51H,49H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=MNYDLIUNNOCPHG-LHJSXZAHDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:37642 ! (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA [Term] id: CHEBI:58678 name: luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate def: "Tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid" [] synonym: "C33H31O23" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C33H34O23/c34-11-7-14(8-1-4-13(12(35)5-8)52-31-22(42)16(36)18(38)24(53-31)28(44)45)51-15-6-9(2-3-10(11)15)50-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47/h1-7,16-27,31-33,35-43H,(H,44,45)(H,46,47)(H,48,49)/p-3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1/fC33H31O23/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=PBDSOHDUKJOHQQ-FDJRPCDQDF" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:27092 ! tricarboxylate is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:37645 ! luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid [Term] id: CHEBI:58679 name: 17-O-acetylajmalinium def: "Conjugate acid of 17-O-acetylajmaline." [] synonym: "(17R,21alpha)-21-hydroxyajmalan-4-ium-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41" RELATED SMILES [ChEBI:] synonym: "C22H29N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18-,19-,20+,21+,22+/m0/s1/fC22H29N2O3/h24H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRISWFJLVRCABV-BXSDXNBVDZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:37674 ! 17-O-acetylajmaline [Term] id: CHEBI:58680 name: O-phosphonatooxy-D-serine(2-) def: "Dianion of O-phospho-D-serine." [] synonym: "(2R)-2-azaniumyl-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H6NO6P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1/fC3H6NO6P/h4H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BZQFBWGGLXLEPQ-DPKNWIPJDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:37713 ! O-phospho-D-serine [Term] id: CHEBI:58681 name: 5-phospho-beta-D-ribosylaminium(1-) def: "Conjugate base of 5-phospho-beta-D-ribosylamine." [] synonym: "5-O-phosphonato-beta-D-ribofuranosylaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C5H11NO7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1/fC5H11NO7P/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCBPEVYGOQGJN-FXVKEAIMDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:37737 ! 5-phospho-beta-D-ribosylamine [Term] id: CHEBI:58682 name: 6-hydroxypseudooxynicotinium(1+) def: "Conjugate acid of 6-hydroxypseudooxynicotine." [] synonym: "4-(6-hydroxypyridin-3-yl)-N-methyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N2O2" RELATED FORMULA [ChEBI:] synonym: "C[NH2+]CCCC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1/fC10H15N2O2/h11,14H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UMLOUOBDBGOHHR-RTZMUMPFCD" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:37754 ! 6-hydroxypseudooxynicotine [Term] id: CHEBI:58683 name: 3-sulfonatolactate(2-) def: "Conjugate base of 3-sulfolactic acid." [] synonym: "2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/fC3H4O6S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-OFGGIFEPCQ" RELATED InChIKey [ChEBI:] synonym: "OC(CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:38023 ! 3-sulfolactic acid [Term] id: CHEBI:58684 name: 3-epi-3-hydroxy-2'-deoxymugineate def: "Conjugate base of 3-epi-3-hydroxy-2'-deoxymugineic acid." [] synonym: "(2S,3S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]aziniumyl}propyl]-3-hydroxyazetidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1/fC12H18N2O8/h13H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UQYFTKWTXJZWBK-BSSPWDIEDO" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36300 ! tricarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:38159 ! 3-epi-3-hydroxy-2'-deoxymugineic acid [Term] id: CHEBI:58685 name: 3''-deamino-3''-oxonicotianaminium(1-) def: "Conjugate base of 3''-deamino-3''-oxonicotianamine." [] synonym: "(2S)-1-{(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H17N2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1/fC12H17N2O7/h13-14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSBHIGYNXQIUQY-IEPRWPSADQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35753 ! tricarboxylic acid anion relationship: is_conjugate_base_of CHEBI:38160 ! 3''-deamino-3''-oxonicotianamine [Term] id: CHEBI:58686 name: chlorophyllide b(2-) def: "Dianion of chlorophyllide b." [] synonym: "C35H30MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C=O)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "chlorophyllide b dianion" RELATED [ChEBI:] synonym: "InChI=1/C35H33N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1/fC35H30N4O6.Mg/q-4;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=WSVKRUWOLPKKOO-NCAMBNIQDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:38209 ! chlorophyllide b [Term] id: CHEBI:58687 name: pheophorbide a(2-) def: "Dianion of pheophorbide a." [] synonym: "3-[(3S,4S)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-21-id-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H34N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39H,1,9-11H2,2-7H3,(H,40,41)/q-1/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-/m0/s1/fC35H34N4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UXWYEAZHZLZDGM-QCMJOIHEDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:38257 ! pheophorbide a [Term] id: CHEBI:58688 name: divinyl chlorophyllide a(2-) synonym: "COC(=O)[C-]1C(=O)c2c(C)c3\\C=C4/N=C(C=c5c(C=C)c(C)c6=CC7=N\\C([C@@H](CCC([O-])=O)[C@@H]7C)=C1/c2n3[Mg]n56)C(C)=C/4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1/fC35H30N4O5.Mg/q-4;m/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=UNSKJTNUDHVNJT-RQRWQTJMDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:38259 ! divinyl chlorophyllide a [Term] id: CHEBI:58689 name: (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate def: "Dicarboxylate anion of (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1/fC11H10O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QJYRAJSESKVEAE-HEDAIKAFDP" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:39564 ! (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid [Term] id: CHEBI:58690 name: 1,6-anhydro-N-acetyl-beta-muramate def: "Conjugate base of 1,6-anhydro-N-acetyl-beta-muramic acid." [] synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1/fC11H16NO7/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFEGYUMHFZOYIY-VLPTWEOJDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:40666 ! 1,6-anhydro-N-acetyl-beta-muramic acid [Term] id: CHEBI:58691 name: (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate def: "Conjugate base of (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one." [] synonym: "(3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/p-1/t2-,4+,6-/m1/s1/fC6H7O5/h8h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YHPMNQOQULEBNK-HHZWAMGQDV" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C=C([O-])C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5013309 "Beilstein Registry Number" is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:4077 ! (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one [Term] id: CHEBI:58692 name: (R)-2-benzylsuccinate def: "Dicarboxylate anion of (R)-2-benzylsuccinic acid." [] synonym: "(2R)-2-benzylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C11H10O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1/fC11H10O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GTOFKXZQQDSVFH-RUTREKKZDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:16054 ! 2-benzylsuccinic acid [Term] id: CHEBI:58693 name: (7R)-7-(4-carboxylatobutanamido)cephalosporanate def: "Dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid." [] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxylatobutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H16N2O8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1/fC15H16N2O8S/h16H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IXUSDMGLUJZNFO-WBTYKXRZDO" RELATED InChIKey [ChEBI:] xref: Beilstein:6831373 "Beilstein Registry Number" is_a: CHEBI:38711 ! dicarboxylic acid dianion is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:41425 ! (7R)-7-(4-carboxybutanamido)cephalosporanic acid [Term] id: CHEBI:58694 name: D-tagatofuranose 1,6-bisphosphate(4-) def: "Tetraanion of D-tagatofuranose 1,6-bisphosphate." [] synonym: "1,6-di-O-phosphonato-D-tagatofuranose" RELATED [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "D-tagatofuranose 1,6-bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1/fC6H10O12P2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RNBGYGVWRKECFJ-JXKWWJFLDM" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:6182446 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:4250 ! D-tagatofuranose 1,6-bisphosphate [Term] id: CHEBI:58695 name: D-tagatofuranose 6-phosphate(2-) def: "Dianion of D-tagatofuranose 6-phosphate." [] synonym: "6-O-phosphonato-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "D-tagatofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-BKQJZZGADW" RELATED InChIKey [ChEBI:] synonym: "OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4909408 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:4251 ! D-tagatofuranose 6-phosphate [Term] id: CHEBI:58696 name: flaviolin-2-olate def: "Conjugate base of flaviolin." [] synonym: "5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H5O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1/fC10H5O5/h14h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RROPNRTUMVVUED-IYOWXKJYCI" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:42646 ! flaviolin [Term] id: CHEBI:58697 name: (2R,4S)-2,4-diazaniumylpentanoate def: "Conjugate acid of (2R,4S)-2,4-diaminopentanoic acid." [] synonym: "(2R,4S)-2,4-diazaniumylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1/fC5H13N2O2/h6-7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-FOUNBKITDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:4280 ! (2R,4S)-2,4-diaminopentanoic acid [Term] id: CHEBI:58698 name: molybdopterin(3-) def: "Trianion of molybdopterin." [] synonym: "[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2" RELATED SMILES [ChEBI:] synonym: "C10H11N5O6PS2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-3/t2-,3+,9-/m1/s1/fC10H11N5O6PS2/h23h,13,15H,11H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEUEJRPDGMIMY-YTCXWARXDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:44074 ! molybdopterin [Term] id: CHEBI:58699 name: L-methioninium (S)-S-oxide residue def: "L-methionine (S)-S-oxide residue protonated on nitrogen." [] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 ! alpha-amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:44120 ! L-methionine (S)-S-oxide residue [Term] id: CHEBI:5870 name: imidacloprid def: "A chloropyridyl insecticide that has formula C9H10ClN5O2." [] synonym: "1-((6-chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus:] synonym: "1-((6-chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus:] synonym: "1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10ClN5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(CN2CCNC2=NN(=O)=O)cn1" RELATED SMILES [ChEBI:] synonym: "Imidacloprid" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=YWTYJOPNNQFBPC-WXRBYKJCCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:5444268 "Beilstein Registry Number" xref: ChemIDplus:105827-78-9 "CAS Registry Number" xref: ChemIDplus:138261-41-3 "CAS Registry Number" xref: KEGG COMPOUND:138261-41-3 "CAS Registry Number" xref: KEGG COMPOUND:C11110 "KEGG COMPOUND" is_a: CHEBI:25543 ! nitramine is_a: CHEBI:38261 ! imidazolidines is_a: CHEBI:39167 ! chloropyridyl insecticide relationship: has_functional_parent CHEBI:39174 ! 2-chloropyridine [Term] id: CHEBI:58700 name: 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol def: "Conjugate acid of 6-(alpha-D-glucosaminyl)-1D-myo-inositol." [] synonym: "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-azaniumyl-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C12H24NO10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1/fC12H24NO10/h13H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HEPUIGACZYVUCD-ZDUTUDKHDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:44230 ! 6-(alpha-D-glucosaminyl)-1D-myo-inositol [Term] id: CHEBI:58702 name: phosphonatoenolpyruvate def: "Trianion of phosphoenolpyruvic acid arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "2-(phosphonoatooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(=C)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H2O6P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3/fC3H2O6P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=DTBNBXWJWCWCIK-POMSJFTDCR" RELATED InChIKey [ChEBI:] xref: Beilstein:3951723 "Beilstein Registry Number" xref: Gmelin:486447 "Gmelin Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:44897 ! phosphoenolpyruvic acid [Term] id: CHEBI:58703 name: 7-ammoniomethyl-7-deazaguanine def: "Conjugate acid of 7-aminomethyl-7-deazaguanine." [] synonym: "(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10N5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1/fC7H10N5O/h8,10,12H,9H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEYMBLGOKYDGLZ-INQAOKIZCI" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1" RELATED SMILES [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:45126 ! 7-aminomethyl-7-deazaguanine [Term] id: CHEBI:58704 name: 3,3,3-tetraminium(4+) def: "Tetracation of 3,3,3-tetramine." [] synonym: "[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "C9H28N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4/fC9H28N4/h10-13H/q+4" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAXCZCOUDLENMH-VSAXJXBHCM" RELATED InChIKey [ChEBI:] synonym: "N,N'-bis(3-azaniumylpropyl)propane-1,3-bis(aminium)" EXACT IUPAC_NAME [IUPAC:] xref: Gmelin:201520 "Gmelin Registry Number" is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:45718 ! 3,3,3-tetramine [Term] id: CHEBI:58705 name: N-acetyl-beta-neuraminate def: "Conjugate base of N-acetyl-beta-neuraminic acid." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C11H18NO9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1/fC11H18NO9/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-VBPYXJCQDH" RELATED InChIKey [ChEBI:] xref: Beilstein:4822969 "Beilstein Registry Number" is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:45744 ! N-acetyl-beta-neuraminic acid [Term] id: CHEBI:58706 name: L-methioninium (R)-S-oxide residue def: "L-methionine (R)-S-oxide residue protonated on nitrogen." [] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 ! alpha-amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:45764 ! L-methionine (R)-S-oxide residue [Term] id: CHEBI:58708 name: UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-) def: "Conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose." [] synonym: "[NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C14H22N3O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-1/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1/fC14H22N3O15P2/h15-16H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GWBAKYBSWHQNMQ-OGSRGWRKDW" RELATED InChIKey [ChEBI:] synonym: "uridine 5'-[3-(4-azaniumyl-4-deoxy-beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:47025 ! UDP-4-amino-4-deoxy-beta-L-arabinopyranose [Term] id: CHEBI:58709 name: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-) def: "Dianion of UDP-4-deoxy-4-formamido-beta-L-arabinopyranose arising from deprotonation of the diphosphate function." [] synonym: "[H]C(=O)N[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "C15H21N3O16P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-2/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1/fC15H21N3O16P2/h16-17H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QGYFHZBDXXNYAX-AGXDESFTDN" RELATED InChIKey [ChEBI:] synonym: "uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:47027 ! UDP-4-deoxy-4-formamido-beta-L-arabinopyranose [Term] id: CHEBI:58710 name: UDP-beta-L-threo-pentopyranos-4-ulose(2-) def: "Dianion of UDP-beta-L-threo-pentopyranos-4-ulose arising from deprotonation of the diphosphate function." [] synonym: "C14H18N2O16P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t6-,8+,9-,10-,11-,12-,13-/m1/s1/fC14H18N2O16P2/h15H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=URJZIQLTPCJVMW-HXLJBGLQDA" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) diphosphate]" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:47028 ! UDP-beta-L-threo-pentopyranos-4-ulose [Term] id: CHEBI:58711 name: 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate def: "Zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate." [] synonym: "4-azaniumyl-4-deoxy-1-O-({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100NO7P" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1/f/h61H" RELATED InChI [ChEBI:] synonym: "InChIKey=BAFPKKRTAQMYMS-VPBMPVSVDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:47039 ! 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate [Term] id: CHEBI:58712 name: lipid A(4-) def: "Tetraanion of lipid A arising from deprotonation of both phosphate functions." [] synonym: "2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C94H174N2O25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/p-4/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1/fC94H174N2O25P2/h95-96H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GZQKNULLWNGMCW-JJAZRXBADX" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:47040 ! lipid A [Term] id: CHEBI:58713 name: 7-chloro-L-tryptophan zwitterion def: "Zwitterionic form of 7-chloro-L-tryptophan." [] synonym: "(2S)-2-azaniumyl-3-(7-chloro-1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=DMQFGLHRDFQKNR-IIRYSFAPDY" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:47356 ! 7-chloro-L-tryptophan [Term] id: CHEBI:58714 name: beta-L-Ara4N-lipid A(2-) def: "Dianion of beta-L-Ara4N-lipid A arising from deprotonation of both phosphate functions and protonation of the amino group." [] synonym: "4-O-(4-amino-4-deoxy-beta-L-arabinopyranosyloxyphosphinato)-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C99H185N3O28P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)O[C@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/p-2/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1/fC99H185N3O28P2/h100-102H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YMFWPVNDZMQXAY-OTJIRCNRDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:47763 ! beta-L-Ara4N-lipid A [Term] id: CHEBI:58715 name: calcitroate def: "Conjugate base of calcitroic acid." [] synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C23H33O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1/fC23H33O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MBLYZRMZFUWLOZ-QRXAKEGBDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:47828 ! calcitroic acid [Term] id: CHEBI:58716 name: red chlorophyll catabolite(2-) def: "Dianion of red chlorophyll catabolite." [] synonym: "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "C35H36N4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H37N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b23-12-,31-29-/t17-,21-/m0/s1/fC35H36N4O7/h39H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XUGDLVKQDJHHDW-PMPCVSIQDC" RELATED InChIKey [ChEBI:] is_a: CHEBI:59252 ! linear tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:47899 ! red chlorophyll catabolite [Term] id: CHEBI:58717 name: S-substituted L-cysteine zwitterion def: "The zwitterionic form of an S-substituted L-cysteine." [] synonym: "[NH3+][C@@H](CS[*])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C3H6NO2SR" RELATED FORMULA [ChEBI:] synonym: "S-substituted L-cysteine zwitterions" RELATED [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:58718 name: S-substituted N-acetyl-L-cysteinate def: "Anionic form of an S-substituted N-acetyl-L-cysteine arising from deprotonation of the carboxylic acid function." [] synonym: "C5H7NO3SR" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[*])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "S-substituted N-acetyl-L-cysteinates" RELATED [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:47911 ! S-substituted N-acetyl-L-cysteine [Term] id: CHEBI:58719 name: primary fluorescent chlorophyll catabolite(2-) def: "Dianion of primary fluorescent chlorophyll catabolite." [] synonym: "3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "C35H38N4O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H39N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b31-29-/t17-,21-,23?/m0/s1/fC35H38N4O7/h39H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VHQSFNUIHPNTMW-YTNHGKTBDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:59252 ! linear tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:47951 ! primary fluorescent chlorophyll catabolite [Term] id: CHEBI:58720 name: D-glucopyranuronate def: "Conjugate base of D-glucopyranuronic acid." [] synonym: "(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylate" RELATED [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEMOLEFTQBMNLQ-SEBJMZRXDJ" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:4189951 "Beilstein Registry Number" is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:47952 ! D-glucopyranuronic acid [Term] id: CHEBI:58721 name: N-acetyl-beta-muramate 6-phosphate def: "Trianion of N-acetyl-beta-muramic acid 6-phosphate arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-beta-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1/fC11H17NO11P/h12H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-PDWOPBMJDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:47967 ! N-acetyl-beta-muramic acid 6-phosphate [Term] id: CHEBI:58722 name: N-acetylmuramate 6-phosphate def: "Trianion of N-acetylmuramic acid 6-phosphate arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11?/m1/s1/fC11H17NO11P/h12H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NMEMTQKUEVNSPV-BZYGBQEODZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:47968 ! N-acetylmuramic acid 6-phosphate [Term] id: CHEBI:58723 name: 2-ammonio-2-deoxy-D-glucopyranose def: "Conjugate acid of 2-amino-2-deoxy-D-glucopyranose." [] synonym: "2-azaniumyl-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H14NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1/fC6H14NO5/h7H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MSWZFWKMSRAUBD-HHHRUXGWDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:47977 ! 2-amino-2-deoxy-D-glucopyranose [Term] id: CHEBI:58724 name: threo-3-methyl-L-aspartate(1-) def: "Conjugate base of threo-3-methyl-L-aspartic acid." [] synonym: "(2S,3S)-2-azaniumyl-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1/fC5H8NO4/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXRUAYBIUSUULX-AOMSMEBRDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:16378 ! threo-3-methyl-L-aspartate(2-) relationship: is_conjugate_base_of CHEBI:47980 ! threo-3-methyl-L-aspartic acid [Term] id: CHEBI:58725 name: 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-) def: "Conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate." [] synonym: "2-azaniumyl-2-deoxy-6-O-phosphonato-D-glucopyranose" RELATED [IUPAC:] synonym: "2-azaniumyl-2-deoxy-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C6H13NO8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1/fC6H13NO8P/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XHMJOUIAFHJHBW-KRPREWFMDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:47987 ! 2-amino-2-deoxy-D-glucopyranose 6-phosphate [Term] id: CHEBI:58726 name: N-hydroxy-L-phenylalaninate def: "Conjugate base of N-hydroxy-L-phenylalanine." [] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1/fC9H10NO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTPJSQTVPKSYCB-HVHKCMLZDH" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "ON[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:59258 ! N-hydroxy-alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:47990 ! N-hydroxy-L-phenylalanine [Term] id: CHEBI:58727 name: N,N-dihydroxy-L-phenylalaninate synonym: "InChI=1/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1/fC9H10NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IDBRDXGJPFCEFF-ADUHCUAVDZ" RELATED InChIKey [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:59258 ! N-hydroxy-alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:47991 ! N,N-dihydroxy-L-phenylalanine [Term] id: CHEBI:58728 name: N-hydroxy-L-tryptophanate def: "Conjugate base of N-hydroxy-L-tryptophan." [] synonym: "C11H11N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1/fC11H11N2O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PNBGTYVVHKDDFM-ACQXFMTQDH" RELATED InChIKey [ChEBI:] synonym: "N-hydroxy-L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:59258 ! N-hydroxy-alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:47992 ! N-hydroxy-L-tryptophan [Term] id: CHEBI:58729 name: N,N-dihydroxy-L-tryptophanate def: "Conjugate base of N,N-dihydroxy-L-tryptophan." [] synonym: "C11H11N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1/fC11H11N2O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FKJQZUQEYSGYFZ-YILOXVRZDE" RELATED InChIKey [ChEBI:] synonym: "N,N-dihydroxy-L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:59258 ! N-hydroxy-alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:47993 ! N,N-dihydroxy-L-tryptophan [Term] id: CHEBI:58730 name: 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-) def: "Trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions." [] synonym: "C9H11N3O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N3O9P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JHLXDWGVSYMXPL-FBBJFGDYDB" RELATED InChIKey [ChEBI:] synonym: "N-carboxylato-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cncc1NC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:11853632 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48000 ! 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole [Term] id: CHEBI:58731 name: gamma-L-glutamylputrescinium(1+) def: "Conjugate acid of gamma-L-glutamylputrescine." [] synonym: "(2S)-2-azaniumyl-5-[(4-azaniumylbutyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H20N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1/fC9H20N3O3/h10-12H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WKGTVHGVLRCTCF-MBUPFBDRDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:48005 ! gamma-L-glutamylputrescine [Term] id: CHEBI:58732 name: N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium def: "Trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine." [] synonym: "[NH3+]CCC\\C=[NH+]\\CCC[NH3+]" RELATED SMILES [ChEBI:] synonym: "C7H20N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+/fC7H20N3/h8-10H/q+3" RELATED InChI [ChEBI:] synonym: "InChIKey=YAVLYBVKPXLZEQ-PQRIWUCODU" RELATED InChIKey [ChEBI:] synonym: "N-[(1E)-4-azaniumylbutylidene]propane-1,3-diaminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion is_a: CHEBI:35286 ! iminium ion relationship: is_conjugate_acid_of CHEBI:48007 ! N-[(E)-4-aminobutylidene]propane-1,3-diamine [Term] id: CHEBI:58733 name: 4-methylene-L-glutamate(1-) def: "Conjugate base of 4-methylene-L-glutamic acid." [] synonym: "(2S)-2-azaniumyl-4-methylenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H8NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1/fC6H8NO4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RCCMXKJGURLWPB-FGECFJNEDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:17299 ! 4-methylene-L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:48031 ! 4-methylene-L-glutamic acid [Term] id: CHEBI:58734 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate def: "Conjugate base of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid." [] synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oate" RELATED [ChEBI:] synonym: "C27H45O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22?,23+,24+,26+,27-/m1/s1/fC27H45O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CNWPIIOQKZNXBB-YOLVRZFVDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 ! bile acid anion relationship: is_conjugate_base_of CHEBI:48043 ! (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid [Term] id: CHEBI:58735 name: D-mannopyranose 6-phosphate(2-) def: "Dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function." [] synonym: "6-O-phosphonato-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O9P" RELATED FORMULA [ChEBI:] synonym: "D-mannopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1/fC6H11O9P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NBSCHQHZLSJFNQ-PIFZPPNEDP" RELATED InChIKey [ChEBI:] synonym: "OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4704942 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48066 ! D-mannopyranose 6-phosphate [Term] id: CHEBI:58736 name: (S)-5-oxo-2,5-dihydro-2-furylacetate def: "Conjugate base of (S)-5-oxo-2,5-dihydro-2-furylacetic acid." [] synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1/fC6H5O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPEKPJGPWNSAAV-SGPFYJNLDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:35976 ! 6-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:48068 ! (S)-5-oxo-2,5-dihydro-2-furylacetic acid [Term] id: CHEBI:58737 name: (R)-2-O-sulfonatolactate(2-) def: "Dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions." [] synonym: "(2R)-2-(sulfonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1/fC3H4O6S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CSRZVBCXQYEYKY-OTUCSKPLDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:58958 ! organosulfate oxoanion relationship: is_conjugate_base_of CHEBI:48290 ! (R)-2-O-sulfolactic acid [Term] id: CHEBI:58738 name: (2R)-2-hydroxy-3-sulfonatopropanoate def: "Dianion of (R)-3-sulfolactic acid arising from deprotonation of carboxylic and sulfonic acid functions." [] synonym: "(2R)-2-hydroxy-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1/fC3H4O6S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CQQGIWJSICOUON-YRPXGTFQDN" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](CS([O-])(=O)=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:48291 ! (R)-3-sulfolactic acid [Term] id: CHEBI:58739 name: 2-aminobut-2-enoate alt_id: CHEBI:58740 def: "Conjugate base of 2-aminobut-2-enoic acid." [] synonym: "2-aminobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(C)=C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/fC4H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWSVPVNIXFKOS-IUJFONHQCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:48305 ! 2-aminobut-2-enoic acid relationship: is_conjugate_base_of CHEBI:48306 ! 2-ammoniobut-2-enoate [Term] id: CHEBI:58741 name: 7(1)-hydroxychlorophyllide a(2-) def: "Dianion of 7(1)-hydroxychlorophyllide a." [] synonym: "C35H32MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CO)C2=N\\C\\1=C/c1c(C)c3C(=O)[C-](C(=O)OC)\\C4=C5\\N=C(C=c6c(C)c(C=C)c(=C2)n6[Mg]n1c34)[C@@H](C)[C@@H]5CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1/fC35H32N4O6.Mg/q-4;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" RELATED InChI [ChEBI:] synonym: "InChIKey=SLCXPQHXALJFPR-PXNCGXCZDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:48396 ! 7(1)-hydroxychlorophyllide a [Term] id: CHEBI:58742 name: pyropheophorbide a anion def: "Conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function." [] synonym: "3-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbin-3-yl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H33N4O3" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1/fC33H33N4O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IEGUQQKIFBYXLG-VTQIHNNIDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:48398 ! pyropheophorbide a [Term] id: CHEBI:58743 name: 13(2)-carboxypyropheophorbide a(2-) def: "Dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions." [] synonym: "(3S,4S,21R)-3-(2-carboxylatoethyl)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H32N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1/fC34H32N4O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HSGTVFFMFUJNOZ-DQEZSFMADW" RELATED InChIKey [ChEBI:] is_a: CHEBI:58941 ! cyclic tetrapyrrole anion relationship: is_conjugate_base_of CHEBI:48399 ! 13(2)-carboxypyropheophorbide a [Term] id: CHEBI:58744 name: 3-(3,4-dihydroxyphenyl)propanoate def: "Conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid." [] synonym: "3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1/fC9H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DZAUWHJDUNRCTF-MKEBJEERCB" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(CCC([O-])=O)cc1O" RELATED SMILES [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:48400 ! 3-(3,4-dihydroxyphenyl)propanoic acid [Term] id: CHEBI:58745 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1/fC19H25N4O18P2/h20-22H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GZLIMKLKXDFTJR-LVNJSKNEDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48402 ! UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid [Term] id: CHEBI:58746 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate def: "Trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions." [] synonym: "C19H25N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1/fC19H25N4O18P2/h20-22H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=GZLIMKLKXDFTJR-POCJMTSODA" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48403 ! UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid [Term] id: CHEBI:58747 name: 1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-) def: "Decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions." [] synonym: "(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis(phosphate)" RELATED [ChEBI:] synonym: "1D-myo-inositol 1,2,3,5,6-pentakis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O21P5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1/fC6H7O21P5/q-10" RELATED InChI [ChEBI:] synonym: "InChIKey=CTPQAXVNYGZUAJ-KVRHCEKKDI" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:8035380 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48405 ! 1D-myo-inositol 1,2,3,5,6-pentakisphosphate [Term] id: CHEBI:58748 name: N-iminiumylmethyl-L-aspartate def: "Conjugate base of N-formimidoyl-L-aspartic acid." [] synonym: "(2S)-2-[(iminiumylmethyl)amino]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H7N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1/fC5H7N2O4/h7H,6H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XTPIFIMCFHNJOH-UCGBYOKBDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:48427 ! N-formimidoyl-L-aspartic acid [Term] id: CHEBI:58750 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate def: "Conjugate base of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid." [] synonym: "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23?,24+,26+,27-/m1/s1/fC27H45O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ITZYGDKGRKKBSN-IUZUHVAEDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:36235 ! bile acid anion relationship: is_conjugate_base_of CHEBI:48467 ! (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid [Term] id: CHEBI:58751 name: 2-deoxy-L-arabinono-1,4-lactone def: "An L-arabinono-1,4-lactone with the 2-hydroxy group replced by hydrogen." [] synonym: "(4R,5S)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" RELATED [IUPAC:] synonym: "(4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YIXDEYPPAGPYDP-DMTCNVIQBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1OC(=O)C[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:81258 "Beilstein Registry Number" is_a: CHEBI:22302 ! aldonolactone [Term] id: CHEBI:58752 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-) def: "Tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C48H76N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1/fC48H76N7O19P3S/h50-51H,49H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=SBYLHTNKEWSLBA-CEOVVIRHDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:48474 ! (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA [Term] id: CHEBI:58753 name: ADP-D-ribose 1''-phosphate(4-) def: "Tetraanion of ADP-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions." [] synonym: "adenosine 5'-[3-(1-O-phosphonato-alpha-D-ribofuranos-5-O-yl) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20N5O17P3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/fC15H20N5O17P3/h16H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=CUNFRFHBHMFVPH-AFLGWXKRDJ" RELATED InChIKey [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48584 ! ADP-D-ribose 1''-phosphate [Term] id: CHEBI:58754 name: pGpG(3-) def: "Trianion of 5'-phosphoguanylyl(3'->5')guanosine." [] synonym: "C20H23N10O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/fC20H23N10O15P2/h27-28H,21-22H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEHOHLFQOXAZHX-UYPJFYLADV" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48622 ! pGpG [Term] id: CHEBI:58755 name: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine(3-) def: "Trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine." [] synonym: "C34H52N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)NCCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1/fC34H52N7O24P2/h35-40H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=NJBCXPZQHYEFSH-SEAGIEBFDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48740 ! N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine [Term] id: CHEBI:58756 name: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-) def: "Trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate." [] synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+/fC20H33O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=OINNEUNVOZHBOX-YTJMYENODR" RELATED InChIKey [ChEBI:] xref: Beilstein:3574726 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48861 ! 2-trans,6-trans,10-trans-geranylgeranyl diphosphate [Term] id: CHEBI:58757 name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate def: "Conjugate base of (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid." [] synonym: "(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1/fC18H29O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UYQGVDXDXBAABN-WWNUJXATDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:48905 ! (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid [Term] id: CHEBI:58758 name: S-(hydroxymethyl)glutathione(1-) def: "Conjugate base of S-(hydroxymethyl)glutathione." [] synonym: "[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C11H18N3O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1/fC11H18N3O7S/h12-14H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PIUSLWSYOYFRFR-SMVFQXOBDM" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:48926 ! S-(hydroxymethyl)glutathione [Term] id: CHEBI:58759 name: 6-phosphonatooxy-D-gluconate def: "Trianion of 6-phospho-D-gluconic acid arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "6-O-phosphonato-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O10P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1/fC6H10O10P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BIRSGZKFKXLSJQ-XOTZMEOADE" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3912778 "Beilstein Registry Number" is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:16863 ! 6-phospho-D-gluconate relationship: is_conjugate_base_of CHEBI:48928 ! 6-phospho-D-gluconic acid [Term] id: CHEBI:58760 name: demethylsulochrin(1-) def: "Carboxylate anion of demethylsulochrin." [] synonym: "2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1/fC16H13O7/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XMNMFMYKFRXRFH-NMFVEUCVCS" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:48948 ! demethylsulochrin [Term] id: CHEBI:58761 name: L-2,4-diazaniumylbutyrate def: "Conjugate acid of L-2,4-diaminobutyric acid." [] synonym: "(2S)-2,4-diazaniumylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C4H11N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1/fC4H11N2O2/h5-6H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGNSCSPNOLGXSM-WCEDCKEUDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:48950 ! L-2,4-diaminobutyric acid [Term] id: CHEBI:58762 name: 7,8-dihydroneopterin 3'-phosphate(2-) def: "Dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions." [] synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N5O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1/fC9H12N5O7P/h11,14H,10H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSQMGZYOGSOCE-MAQPAOQMDI" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:48954 ! 7,8-dihydroneopterin 3'-phosphate [Term] id: CHEBI:58763 name: N-(3-carboxylatopropanoyl)-L-glutamate(3-) def: "Trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups." [] synonym: "[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H10NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1/fC9H10NO7/h10H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JCNBNOQGFSXOML-PFUBTYKHDA" RELATED InChIKey [ChEBI:] synonym: "N-(3-carboxylatopropanoyl)-L-glutamate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:48957 ! N(2)-succinyl-L-glutamic acid [Term] id: CHEBI:58764 name: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate def: "Conjugate base of (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid." [] synonym: "(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1/fC7H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=INCSWYKICIYAHB-IKZIOENIDL" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1C=CC=C([C@@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:48968 ! (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid [Term] id: CHEBI:58765 name: N-acetyl-L-citrullinate def: "Conjugate base of N-acetyl-L-citrulline." [] synonym: "(2S)-2-acetamido-5-(carbamoylamino)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14N3O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1/fC8H14N3O4/h10-11H,9H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=WMQMIOYQXNRROC-XIEDFVQYDC" RELATED InChIKey [ChEBI:] synonym: "N(2)-acetyl-N(5)-carbamoyl-L-ornithinate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:49002 ! N-acetyl-L-citrulline [Term] id: CHEBI:58766 name: 4-O-phosphonato-D-erythronate(3-) def: "Trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions." [] synonym: "(2R,3R)-2,3-dihydroxy-4-(phosphononatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphonato-D-erythronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1/fC4H6O8P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCZXOHUILRHRQJ-BUPYJUKQDI" RELATED InChIKey [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5566997 "Beilstein Registry Number" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:49003 ! 4-phospho-D-erythronic acid [Term] id: CHEBI:58767 name: N-acetyl-LL-2,6-diaminopimelate(1-) def: "Conjugate base of N-acetyl-LL-2,6-diaminopimelic acid." [] synonym: "(2S,6S)-2-acetamido-6-azaniumylheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1/fC9H15N2O5/h10-11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYVLWJXMCBZDRL-WNWIMXEVDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_base_of CHEBI:49004 ! N-acetyl-LL-2,6-diaminopimelic acid [Term] id: CHEBI:58768 name: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate def: "Conjugate base of (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid." [] synonym: "(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1/fC8H9O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWQSYZVAOWYCNP-BZGVGQLZDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:49008 ! (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid [Term] id: CHEBI:58769 name: (S)-1-piperideine-6-carboxylate def: "Conjugate base of (S)-1-piperideine-6-carboxylic acid." [] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1/fC6H8NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CSDPVAKVEWETFG-YFQQZGDWDR" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:49014 ! (S)-1-piperideine-6-carboxylic acid [Term] id: CHEBI:58770 name: N-acetyl-alpha-neuraminate synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1/fC11H18NO9/h12H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SQVRNKJHWKZAKO-QMTACVJTDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:49026 ! N-acetyl-alpha-neuraminic acid [Term] id: CHEBI:58771 name: (R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate def: "Dicarboxylate anion of (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid." [] synonym: "(2R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1/fC7H4O6/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DHCUIDTZCMREHG-SPHNKRNYDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:49030 ! (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid [Term] id: CHEBI:58772 name: L-methionine (S)-S-oxide zwitterion def: "Zwitterionic form of L-methionine (S)-S-oxide." [] synonym: "(2S)-2-azaniumyl-4-[(S)-methylsulfinyl]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@](=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-HOZOLDOQDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:49031 ! L-methionine (S)-S-oxide [Term] id: CHEBI:58773 name: L-methionine (R)-S-oxide zwitterion def: "Zwitterionic form of L-methionine (R)-S-oxide." [] synonym: "(2S)-2-azaniumyl-4-[(R)-methylsulfinyl]butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=O)CC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=QEFRNWWLZKMPFJ-VVNVVGFRDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:49032 ! L-methionine (R)-S-oxide [Term] id: CHEBI:58774 name: 3-dehydro-L-gulonate 6-phosphate synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1/fC6H8O10P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BDUIIKXSXFDPEC-BWURKDDNDO" RELATED InChIKey [ChEBI:] synonym: "O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion relationship: is_conjugate_base_of CHEBI:49039 ! 3-dehydro-L-gulonic acid 6-phosphate [Term] id: CHEBI:58775 name: 3-oxo-3-ureidopropanoate def: "Conjugate base of 3-oxo-3-ureidopropanoic acid." [] synonym: "3-(carbamoylamino)-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1/fC4H5N2O4/h6H,5H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UCUUMUFWVSUBOL-LBRANISWCR" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:49049 ! 3-oxo-3-ureidopropanoic acid [Term] id: CHEBI:58776 name: 2-formylglutarate(2-) def: "Dicarboxylate anion of 2-formylglutaric acid." [] synonym: "2-formylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2/fC6H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=NMUKFRCHLYPKSR-UHMHWBIGCF" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:49075 ! 2-formylglutaric acid [Term] id: CHEBI:58777 name: 2-hydroxymethylglutarate def: "Dicarboxylate anion of 2-hydroxymethylglutaric acid." [] synonym: "2-(hydroxymethyl)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/fC6H8O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XPQIPNORJZZYPV-QHAWPZRYCB" RELATED InChIKey [ChEBI:] synonym: "OCC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3665811 "Beilstein Registry Number" is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:49077 ! 2-hydroxymethylglutaric acid [Term] id: CHEBI:58778 name: 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate def: "Dicarboxylate anion of 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid." [] synonym: "6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H12N2O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2/fC14H12N2O8/h15H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UMYDVEVERVKIFT-WCPAECMXCU" RELATED InChIKey [ChEBI:] is_a: CHEBI:36300 ! tricarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:49081 ! 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid [Term] id: CHEBI:58779 name: CDP-choline(1-) def: "Conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function." [] synonym: "5'-O-[({[2-(trimethylazaniumyl)ethoxy]phosphinato}oxy)phosphinato]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25N4O11P2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1/fC14H25N4O11P2/h15H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RZZPDXZPRHQOCG-YVGJADFTDD" RELATED InChIKey [ChEBI:] xref: Beilstein:4170622 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:49086 ! CDP-choline(1+) [Term] id: CHEBI:58780 name: 2,6-dihydroxynicotinate def: "Conjugate base of 2,6-dihydroxynicotinic acid." [] synonym: "2,6-dihydroxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4NO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1/fC6H4NO4/h8-9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IGCZQNUHGOYVJI-SLMQZAETCZ" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(C([O-])=O)c(O)n1" RELATED SMILES [ChEBI:] xref: Beilstein:4425915 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:49087 ! 2,6-dihydroxynicotinic acid [Term] id: CHEBI:58781 name: (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate def: "Conjugate base of (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one." [] synonym: "(4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17O7" RELATED FORMULA [ChEBI:] synonym: "CC(=O)c1c(O)c(C)c(O)c(c1O)[C@@]1(C)C=CC([O-])=C(C(C)=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1/fC18H17O7/h21h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMFXPHNKTUIKLV-CNFNAZRADJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:49098 ! (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one [Term] id: CHEBI:58782 name: D-dopachrome(1-) def: "Conjugate base of D-dopachrome." [] synonym: "(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "D-dopachrome anion" RELATED [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1/fC9H6NO4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJNCICVKUHKIIV-NXRDAGKADY" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:49109 ! D-dopachrome [Term] id: CHEBI:58783 name: 2-hydroxy-3-methylacyl-CoA(4-) def: "The tetraanion of a 2-hydroxy-3-methylacyl-CoA compound." [] synonym: "C25H37N7O18P3SR" RELATED FORMULA [ChEBI:] synonym: "CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:49173 ! 2-hydroxy-3-methylacyl-CoA [Term] id: CHEBI:58784 name: 2-hydroxy-3-methylhexadecanoyl-CoA(4-) def: "Tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H64N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t25?,26-,29?,30-,31-,32+,36-/m1/s1/fC38H64N7O18P3S/h40-41H,39H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=NOYKDOHWNYIPQD-VOUSUONFDX" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:49174 ! 2-hydroxy-3-methylhexadecanoyl-CoA [Term] id: CHEBI:58785 name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-) def: "Tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t15?,16-,19?,20-,21-,22+,26-/m1/s1/fC28H38N7O19P3S/h30-31H,29H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FZYRZXMIVBMRTC-FVCVFDEBDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:49178 ! 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA [Term] id: CHEBI:58786 name: cis-3,4-didehydroadipoyl-CoA(5-) def: "Pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxylatopent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H37N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b4-3-/t15-,20-,21-,22+,26-/m1/s1/fC27H37N7O19P3S/h29-30H,28H2/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=VYSXESTVCZRDBA-RJRVGJGYDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:49179 ! cis-3,4-didehydroadipoyl-CoA [Term] id: CHEBI:58787 name: cis-3,4-didehydroadipoyl-CoA semialdehyde(4-) def: "Tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "C27H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1/fC27H38N7O18P3S/h29-30H,28H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=HTYJHFRYROLBDM-UGSSSAIKDG" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:49180 ! cis-3,4-didehydroadipoyl-CoA semialdehyde [Term] id: CHEBI:58790 name: 3-(1-carboxylatovinyloxy)anthranilate def: "Dicarboxylate anion of 3-(1-carboxyvinyloxy)anthranilic acid." [] synonym: "2-amino-3-[(1-carboxylatoethenyl)oxy]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2/fC10H7NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=GGCPIKCAFSGNKM-IMEMDBDHCA" RELATED InChIKey [ChEBI:] synonym: "Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:49194 ! 3-(1-carboxyvinyloxy)anthranilic acid [Term] id: CHEBI:58792 name: 2-azaniumyl-2-deoxyisochorismate def: "Conjugate base of 2-amino-2-deoxyisochorismic acid." [] synonym: "(5S,6S)-6-azaniumyl-5-[(1-carboxylatoethenyl)oxy]cyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H10NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1/fC10H10NO5/h11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OKLGKGPAZUNROU-NNZJMJAADQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_base_of CHEBI:49197 ! 2-amino-2-deoxyisochorismic acid [Term] id: CHEBI:58793 name: 2-O-sinapoyl-D-glucarate(2-) def: "Dicarboxylate anion of 2-O-sinapoyl-D-glucaric acid." [] synonym: "(2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}hexanedioate" RELATED [ChEBI:] synonym: "2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H18O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1/fC17H18O12/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=XQQYFEOTBHJJDK-AICVIQGYDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:49198 ! 2-O-sinapoyl-D-glucaric acid [Term] id: CHEBI:58794 name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-) def: "Dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid." [] synonym: "2-[(1Z)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(=O)\\C=C/c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C11H6O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5-/fC11H6O5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=APKXMKWCGDBYNV-CHCIUBFIDT" RELATED InChIKey [ChEBI:] is_a: CHEBI:35903 ! oxo carboxylic acid anion is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:49222 ! (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid [Term] id: CHEBI:58795 name: 1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate def: "Conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group." [] synonym: "1-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(=O)C(\\[O-])=C\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/p-1/b6-4-/fC6H9O3S/h9h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CILXJJLQPTUUSS-ONEDGCBVDN" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:49252 ! 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one [Term] id: CHEBI:58796 name: (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate def: "Trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions." [] synonym: "(9S,10S)-10-hydroxy-9-(phosphonatooxy)stearate" RELATED [ChEBI:] synonym: "C18H34O7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1/fC18H34O7P/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=UELBXEKQONEDKM-SIEJRWORDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:49253 ! (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid [Term] id: CHEBI:58797 name: (9S,10S)-9,10-dihydroxyoctadecanoate def: "Conjugate base of (9S,10S)-9,10-dihydroxyoctadecanoic acid." [] synonym: "(9S,10S)-9,10-dihydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S,10S)-9,10-dihydroxystearate" RELATED [ChEBI:] synonym: "C18H35O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1/fC18H35O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VACHUYIREGFMSP-QZLUHJANDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:49254 ! (9S,10S)-9,10-dihydroxyoctadecanoic acid [Term] id: CHEBI:58798 name: N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion def: "Zwitterionic form N-(6-aminohexanoyl)-6-aminohexanoic acid." [] synonym: "6-(6-azaniumylhexanamido)hexanoate" RELATED [ChEBI:] synonym: "6-[(6-ammoniohexanoyl)amino]hexanoate" RELATED [ChEBI:] synonym: "6-[(6-azaniumylhexanoyl)amino]hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCCCCC(=O)NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H24N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=IWENLYKHSZCPRD-KGCNKATMCI" RELATED InChIKey [ChEBI:] synonym: "N-(6-azaniumylhexanamido)hexanoate" RELATED [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:49255 ! N-(6-aminohexanoyl)-6-aminohexanoic acid [Term] id: CHEBI:58799 name: (2S)-2-\{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate def: "Conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid." [] synonym: "(2S)-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate" RELATED [ChEBI:] synonym: "(2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1/fC8H14NO4/h9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AMDDRMIFTJHJGD-JUVZDKCADB" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:49259 ! (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid relationship: is_tautomer_of CHEBI:15602 ! (2S)-2-[(R)-1-carboxyethylamino]pentanoate [Term] id: CHEBI:58800 name: 4-(L-gamma-glutamylamino)butanoate def: "Conjugate base of 4-(L-gamma-glutamylamino)butanoic acid." [] synonym: "(2S)-2-ammonio-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-4-[(3-carboxylatopropyl)carbamoyl]butanoate" RELATED [ChEBI:] synonym: "(2S)-2-azaniumyl-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1/fC9H15N2O5/h10-11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKYPKZSGLSOGLL-UETWUKDZDM" RELATED InChIKey [ChEBI:] synonym: "N(5)-(3-carboxylatopropyl)-L-glutamine" RELATED [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:49260 ! 4-(L-gamma-glutamylamino)butanoic acid [Term] id: CHEBI:58801 name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-) def: "Tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1/fC28H38N7O18P3S/h30-31H,29H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=QDXKTBIXZUTNGC-ACAARTITDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:49261 ! 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA [Term] id: CHEBI:58802 name: 5-amino-2-oxopentanoic acid zwitterion def: "Zwitterionic form of 5-amino-2-oxopentanoic acid." [] synonym: "5-ammonio-2-oxopentanoate" RELATED [ChEBI:] synonym: "5-azaniumyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWHGMFYTDQEALD-BRMMOCHJCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:49268 ! 5-amino-2-oxopentanoic acid [Term] id: CHEBI:58803 name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate def: "Conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid." [] synonym: "(7alpha,12alpha)-7,12-dihydroxy-3-oxochol-4-en-24-oate" RELATED [ChEBI:] synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C24H35O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/fC24H35O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZUMXQCSMJCDDC-JMJJNPGBDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion is_a: CHEBI:50160 ! steroid acid anion relationship: is_conjugate_base_of CHEBI:49269 ! 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid [Term] id: CHEBI:58804 name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate def: "Conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid." [] synonym: "12alpha-hydroxy-3-oxochola-4,6-dien-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C24H33O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1/fC24H33O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DJVAMCYXFUWMLS-TWFZLLICDL" RELATED InChIKey [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion is_a: CHEBI:50160 ! steroid acid anion relationship: is_conjugate_base_of CHEBI:49270 ! 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid [Term] id: CHEBI:58805 name: c-di-GMP(2-) def: "Dianion of cyclic di-3',5'-guanylic acid." [] synonym: "C20H22N10O14P2" RELATED FORMULA [ChEBI:] synonym: "cyclic di-3',5'-guanylate" RELATED [ChEBI:] synonym: "cyclic di-3',5'-guanylate dianion" RELATED [ChEBI:] synonym: "InChI=1/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/fC20H22N10O14P2/h27-28H,21-22H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=PKFDLKSEZWEFGL-MNNDAFOBDM" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O" RELATED SMILES [ChEBI:] xref: Beilstein:9981635 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:49537 ! c-di-GMP [Term] id: CHEBI:58806 name: ascopyrone M(1-) def: "Conjugate base of ascopyrone M." [] synonym: "(6S)-6-(hydroxymethyl)-3-oxo-3,6-dihydro-2H-pyran-4-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "ascopyrone M anion" RELATED [ChEBI:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/p-1/t4-/m0/s1/fC6H7O4/h8h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUKJGZOHRVCEJL-MZUDNRIMDA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OCC(=O)C([O-])=C1" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:50070 ! ascopyrone M [Term] id: CHEBI:58807 name: ascopyrone P(1-) def: "Conjugate base of ascopyrone P." [] synonym: "(2S)-2-(hydroxymethyl)-4-oxo-3,4-dihydro-2H-pyran-5-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/p-1/t4-/m0/s1/fC6H7O4/h9h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZXCYXCIWKAILMP-ACBZXVDGDC" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1CC(=O)C([O-])=CO1" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:50071 ! ascopyrone P [Term] id: CHEBI:58808 name: 5beta-scymnol sulfate(1-) def: "Conjugate base of 5beta-scymnol sulfate." [] synonym: "(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-scymnol sulfate anion" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C27H47O9S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1/fC27H47O9S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JKUSPYUETNXNRO-BBWNIOFXDY" RELATED InChIKey [ChEBI:] xref: Beilstein:7697279 "Beilstein Registry Number" is_a: CHEBI:59696 ! steroid sulfate anion relationship: is_conjugate_base_of CHEBI:50107 ! 5beta-scymnol sulfate [Term] id: CHEBI:58809 name: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-) def: "Conjjugate base of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate." [] synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate anion" RELATED [ChEBI:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C24H41O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1/fC24H41O7S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BKZKSSHAWFCVDU-VVKZXOKYDC" RELATED InChIKey [ChEBI:] xref: Beilstein:11197773 "Beilstein Registry Number" is_a: CHEBI:59696 ! steroid sulfate anion relationship: is_conjugate_base_of CHEBI:50109 ! 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate [Term] id: CHEBI:58810 name: deoxycholoyl-CoA(4-) def: "Tetraanion of deoxycholoyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "C45H70N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "deoxycholoyl-CoA tetraanion" RELATED [ChEBI:] synonym: "InChI=1/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1/fC45H70N7O19P3S/h47-48H,46H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=YTGXPYMXYISPEB-CKRQMGMQDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:50111 ! deoxycholoyl-CoA [Term] id: CHEBI:58811 name: phenylglyoxylyl-CoA(4-) def: "Tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H36N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1/fC29H36N7O18P3S/h31-32H,30H2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=FISPFQWSJIRGHD-VVMUKLBADF" RELATED InChIKey [ChEBI:] synonym: "phenylglyoxylyl-CoA tetraanion" RELATED [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:50117 ! phenylglyoxylyl-CoA [Term] id: CHEBI:58812 name: sophoraflavanone B(1-) def: "Conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group." [] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate" RELATED [ChEBI:] synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/p-1/t18-/m0/s1/fC20H19O5/h22h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPEPZZAVFJPLNZ-QOOVSPIQDU" RELATED InChIKey [ChEBI:] synonym: "sophoraflavanone B anion" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:50207 ! sophoraflavanone B [Term] id: CHEBI:58813 name: leachianone G(1-) def: "Conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group." [] synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate" RELATED [ChEBI:] synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19O6" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/p-1/t18-/m0/s1/fC20H19O6/h23h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VBOYLFNGTSLAAZ-XGFRDJGYDZ" RELATED InChIKey [ChEBI:] synonym: "leachianone G anion" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:50208 ! leachianone G [Term] id: CHEBI:58815 name: 5-methylthio-2-oxopentanoate def: "Conjugate base of 5-methylthio-2-oxopentanoic acid." [] synonym: "5-(methylsulfanyl)-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MPJMAJLPWRBNBU-CLIGYGNCCM" RELATED InChIKey [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:50260 ! 5-methylthio-2-oxopentanoic acid [Term] id: CHEBI:58816 name: 2-(2-methylthioethyl)malate(2-) def: "Dicarboxylate anion of 2-(2-methylthioethyl)malic acid." [] synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]succinate" RELATED [ChEBI:] synonym: "C7H10O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/fC7H10O5S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=FZNWJRXTACKOPU-WLBJSRLYCW" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:50261 ! 2-(2-methylthioethyl)malic acid [Term] id: CHEBI:58817 name: 2-(3-methylthiopropyl)malate(2-) def: "Dicarboxylate anion of 2-(3-methylthiopropyl)malic acid." [] synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]succinate" RELATED [ChEBI:] synonym: "C8H12O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2/fC8H12O5S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=WLOKFRZXOVZGIN-KHOGMBBACO" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:50262 ! 2-(3-methylthiopropyl)malic acid [Term] id: CHEBI:58818 name: (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate def: "Tricarboxylate anion of (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid." [] synonym: "(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate" EXACT [ChEBI:] synonym: "C14H13O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1/fC14H13O9/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XYCATPIYKOARSZ-ZQDZSGBFDU" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:11278469 "Beilstein Registry Number" is_a: CHEBI:27092 ! tricarboxylate relationship: is_conjugate_base_of CHEBI:50271 ! (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid [Term] id: CHEBI:58819 name: (R,R)-chrysanthemyl diphosphate(3-) def: "Trianion of (R,R)-chrysanthemyl diphosphate." [] synonym: "({[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl phosphonato}oxy)phosphonate" RELATED [ChEBI:] synonym: "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1/fC10H17O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=AORLUAKWVIEOLL-IPSYPTBTDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:50273 ! (R,R)-chrysanthemyl diphosphate [Term] id: CHEBI:5882 name: imipramine hydrochloride def: "A tricyclic antidepressant that has formula C19H24N2.HCl." [] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H][N+](C)(C)CCCC1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "Antideprin hydrochloride" RELATED [ChemIDplus:] synonym: "C19H24N2.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Imipramine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "InChI=1/C20H25N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-11,20H,7,12-15H2,1-2H3;1H/fC20H26N.Cl/h21H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPQXZJGCNCIZRO-SCEKCBPQCV" RELATED InChIKey [ChEBI:] synonym: "Tofranil" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:3576963 "Beilstein Registry Number" xref: ChemIDplus:113-52-0 "CAS Registry Number" xref: Gmelin:1590712 "Gmelin Registry Number" xref: KEGG COMPOUND:113-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C07982 "KEGG COMPOUND" xref: KEGG DRUG:D00815 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_part CHEBI:47499 ! imipramine [Term] id: CHEBI:58820 name: lavandulyl diphosphate(3-) def: "Trianion of lavandulyl diphosphate." [] synonym: "({[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl] phosphonato}oxy)phosphonate" RELATED [ChEBI:] synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O7P2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(COP([O-])(=O)OP([O-])([O-])=O)CC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3/fC10H17O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LHLLBECTIHFNGQ-PEPRLLKCCN" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:50284 ! lavandulyl diphosphate [Term] id: CHEBI:58821 name: terpentedienyl diphosphate(3-) def: "Trianion of terpentedienyl diphosphate." [] synonym: "(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl (phosphonatooxy)phosphonate" RELATED [ChEBI:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1/fC20H33O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=LKJRXYMJDDAXEN-DHAYCMRCDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:50303 ! terpentedienyl diphosphate [Term] id: CHEBI:58822 name: tuberculosinyl diphosphate(3-) def: "Trianion of tuberculosinyl diphosphate." [] synonym: "(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "C20H33O7P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1/fC20H33O7P2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=BPSHPRCHMGHBGC-SLWJPQBSDW" RELATED InChIKey [ChEBI:] synonym: "{[(2E)-5-[(1R,2S,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl phosphonato]oxy}phosphonate" RELATED [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:50388 ! tuberculosinyl diphosphate [Term] id: CHEBI:58824 name: sulfonatoacetate def: "Dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups." [] synonym: "2-sulfonatoacetate" RELATED [ChEBI:] synonym: "[O-]C(=O)CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C2H2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2/fC2H2O5S/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=AGGIJOLULBJGTQ-FQYVMBMDCD" RELATED InChIKey [ChEBI:] synonym: "sulfonatoacetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3905009 "Beilstein Registry Number" xref: Gmelin:326302 "Gmelin Registry Number" is_a: CHEBI:33554 ! organosulfonate oxoanion is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:50519 ! sulfoacetic acid [Term] id: CHEBI:58825 name: (R)-beta-alanopine(1-) def: "Conjugate base of (R)-beta-alanopine." [] synonym: "(2R)-2-[(2-carboxylatoethyl)ammonio]propanoate" RELATED [ChEBI:] synonym: "(2R)-2-[(2-carboxylatoethyl)azaniumyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-beta-alanopine anion" RELATED [ChEBI:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1/fC6H10NO4/h7H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OAWHMSFCLIYBHE-BOSGUZSYDJ" RELATED InChIKey [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:50531 ! (R)-beta-alanopine [Term] id: CHEBI:58826 name: N-acetyl-beta-D-glucosamine 6-phosphate(2-) def: "Dianion of N-acetyl-beta-D-glucosamine 6-phosphate." [] synonym: "2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1/fC8H14NO9P/h9H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=BRGMHAYQAZFZDJ-VQDCWSPVDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:50565 ! N-acetyl-beta-D-glucosamine 6-phosphate [Term] id: CHEBI:58827 name: precorrin-2(7-) def: "Heptaanionic form of precorrin-2." [] synonym: "3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H41N4O16" RELATED FORMULA [ChEBI:] synonym: "C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1/fC42H41N4O16/h45H/q-7" RELATED InChI [ChEBI:] synonym: "InChIKey=OQIIYZQTTMKFAU-XVQJSHFDDU" RELATED InChIKey [ChEBI:] synonym: "precorrin-2 heptaanion" RELATED [ChEBI:] is_a: CHEBI:59140 ! precorrin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:50602 ! precorrin-2 [Term] id: CHEBI:58828 name: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-) def: "Dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate." [] synonym: "5-(methylsulfanyl)-1-(phosphonatooxy)pentane-2,3-dione" RELATED [ChEBI:] synonym: "5-(methylsulfanyl)-2,3-dioxopentyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O6PS" RELATED FORMULA [ChEBI:] synonym: "CSCCC(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2/fC6H9O6PS/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=HKEAOVFNWRDVAJ-CDSBAJPACZ" RELATED InChIKey [ChEBI:] xref: Beilstein:11409870 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:50604 ! 5-(methylsulfanyl)-2,3-dioxopentyl phosphate [Term] id: CHEBI:58830 name: (2S)-2-hydroxy-3-oxobutyl phosphate(2-) def: "The dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate." [] synonym: "(2S)-2-hydroxy-3-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-4-(phosphonatooxy)butan-2-one" RELATED [ChEBI:] synonym: "1-deoxy-L-glycero-tetrulose 4-phosphate(2-)" RELATED [ChEBI:] synonym: "C4H7O6P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1/fC4H7O6P/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OKYHYXLCTGGOLM-FTULWQGTDX" RELATED InChIKey [ChEBI:] xref: Beilstein:11408093 "Beilstein Registry Number" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:50608 ! (2S)-2-hydroxy-3-oxobutyl phosphate [Term] id: CHEBI:58839 name: N(6)-dihydrolipoyl-L-lysinium(1+) residue def: "N(6)-Dihydrolipoyl-L-lysine residue protonated on the nitrogen at C-2." [] synonym: "C14H27N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:58943 ! alpha-amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:50746 ! N(6)-dihydrolipoyl-L-lysine residue [Term] id: CHEBI:58855 name: secondary aliphatic ammonium ion def: "A secondary aliphatic amine protonated on nitrogen." [] synonym: "[*]C[NH2+][*]" RELATED SMILES [ChEBI:] synonym: "CH4NR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:50981 ! secondary aliphatic amine [Term] id: CHEBI:58856 name: trans-2,3-didehydroacyl-CoA(4-) def: "Any trans-2,3-didehydroacyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C24H33N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:50998 ! trans-2,3-didehydroacyl-CoA [Term] id: CHEBI:58857 name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-beta-D-glucosyl-(1<->1)-ceramide anion synonym: "C50H85N3O26R" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:21619 ! N-acetylneuraminates is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:51013 ! N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide [Term] id: CHEBI:58865 name: N-carbamoyl-L-alpha-amino acid anion def: "The carboxylate anion of an N-carbamoyl-L-alpha-amino acid." [] synonym: "C3H4N2O3R" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H]([*])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:51353 ! N-carbamoyl-L-alpha-amino acid [Term] id: CHEBI:58867 name: procollagen 5-hydroxy-L-lysinium(1+) def: "Procollagen 5-hydroxy-L-lysine protonated at the 6-amino group." [] synonym: "C7H14N3O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:25095 ! L-lysine derivative is_a: CHEBI:58942 ! amino-acid cation residue relationship: is_conjugate_acid_of CHEBI:51807 ! procollagen 5-hydroxy-L-lysine [Term] id: CHEBI:58883 name: flavonolate 7-O-beta-D-glucoside def: "The conjugate base of a 7-O-beta-D-glucosylflavonol compound." [] synonym: "C21H15O9R3" RELATED FORMULA [ChEBI:] synonym: "flavonolate 7-O-beta-D-glucosides" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c([O-])c3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:52144 ! flavonol 7-O-beta-D-glucoside [Term] id: CHEBI:58890 name: 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) def: "The dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate." [] synonym: "1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphonato-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one(2-)" RELATED [ChEBI:] synonym: "C9H16N5O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-2/t3-,4+,6-/m0/s1/fC9H16N5O8P/h12,14H,11H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ACIVVGBVOVHFPQ-ITJCCEHPDY" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:52402 ! 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate [Term] id: CHEBI:58896 name: 2-hydroxy carboxylate def: "The conjugate base of a 2-hydroxy carboxylic acid." [] synonym: "C2H2O3R" RELATED FORMULA [ChEBI:] synonym: "OC([*])C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:52618 ! 2-hydroxy carboxylic acid [Term] id: CHEBI:58899 name: alpha-D-glucosiduronate def: "The carboxylate anion formed from an alpha-D-glucosiduronic acid" [] synonym: "C6H8O7R" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion [Term] id: CHEBI:58903 name: Delta(11)-acyl-CoA(4-) def: "Any Delta(11)-acyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C33H51N7O17P3SR" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:52831 ! Delta(11)-acyl-CoA [Term] id: CHEBI:58904 name: Delta(12)-acyl-CoA(4-) def: "Any Delta(12)-acyl-CoA in which the mono- and di-phosphate groups are fully deprotonated." [] synonym: "C34H53N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:52832 ! Delta(12)-acyl-CoA [Term] id: CHEBI:58907 name: precursor Z(2-) def: "The dianion resulting from the removal of the two protons from the phosphate and hydroxy groups of precursor Z." [] synonym: "8-amino-10-oxo-4,4a,5a,6,9,10,11,11a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine-2,12-diolate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N5O7P" RELATED FORMULA [ChEBI:] xref: CiteXplore:12571227 "PubMed citation" is_a: CHEBI:58944 ! dialkyl phosphate anion relationship: is_conjugate_base_of CHEBI:52994 ! precursor Z [Term] id: CHEBI:58921 name: N-acyl-L-homoserinate def: "The L-stereoisomer of N-acylhomoserinate." [] synonym: "C5H7NO4R" RELATED FORMULA [ChEBI:] synonym: "OCC[C@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:58947 ! N-acylhomoserinate relationship: is_conjugate_base_of CHEBI:55412 ! N-acyl-L-homoserine [Term] id: CHEBI:58941 name: cyclic tetrapyrrole anion def: "An organic anion arising from deprotonation of a cyclic tetrapyrrole compound." [] synonym: "cyclic tetrapyrrole anions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:58942 name: amino-acid cation residue def: "An amino-acid residue protonated on nitrogen." [] synonym: "amino-acid cation residues" RELATED [ChEBI:] is_a: CHEBI:33702 ! polyatomic cation [Term] id: CHEBI:58943 name: alpha-amino-acid cation residue def: "An amino-acid cation residue in which the site of protonation is on the alpha-amino nitrogen." [] synonym: "alpha-amino-acid cation residues" RELATED [ChEBI:] is_a: CHEBI:58942 ! amino-acid cation residue [Term] id: CHEBI:58944 name: dialkyl phosphate anion def: "The conjugate base of a dialkyl phosphate compound" [] synonym: "dialkyl phosphate anions" RELATED [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion [Term] id: CHEBI:58945 name: organophosphate oxoanion def: "An organic phosphoric acid derivative in which one or more oxygen atoms of the phosphate group(s) has been deprotonated." [] synonym: "organophosphate oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:58946 name: acyl-CoA oxoanion def: "Any acyl coenzyme A thioester in which one or more of the phosphate and/or diphosphate groups has been deprotonated." [] synonym: "acyl-CoA oxoanions" RELATED [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion [Term] id: CHEBI:58947 name: N-acylhomoserinate def: "The anion formed by loss of a proton from the carboxy group of N-acylhomoserine." [] synonym: "C5H7NO4R" RELATED FORMULA [ChEBI:] synonym: "OCCC(NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:55414 ! N-acylhomoserine [Term] id: CHEBI:58948 name: aryl(methyl)malonate(1-) def: "The monoanion formed by loss of a carboxylate proton from an aryl(methyl)malonic acid." [] synonym: "C4H4O4R" RELATED FORMULA [ChEBI:] synonym: "CC([*])(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:57542 ! aryl(methyl)malonate(2-) relationship: is_conjugate_base_of CHEBI:15849 ! aryl(methyl)malonic acid [Term] id: CHEBI:58949 name: 3,4,5-trimethoxycinnamate def: "Conjugate base of 3,4,5-trimethoxycinnamic acid." [] synonym: "3,4,5-trimethoxycinnamic acid anion" RELATED [ChEBI:] synonym: "3-(3,4,5-trimethoxyphenyl)acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C12H13O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/p-1/fC12H13O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YTFVRYKNXDADBI-FIQIHCQNCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:36091 ! cinnamates relationship: is_conjugate_base_of CHEBI:566519 ! 3,4,5-trimethoxycinnamic acid [Term] id: CHEBI:58950 name: very long-chain fatty acid anion def: "Any aliphatic monocarboxylic acid anion with a chain length greater than C18." [] synonym: "very long-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:57560 ! long-chain fatty acid anion [Term] id: CHEBI:58951 name: short-chain fatty acid anion def: "Any fatty acid anion with a chain length of less than C7." [] synonym: "short-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:58953 name: saturated fatty acid anion def: "Any fatty acid anion in which there is no C-C unsaturation." [] synonym: "saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:58954 name: straight-chain saturated fatty acid anion def: "Any saturated fatty acid lacking a carbon side-chain." [] synonym: "straight-chain saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:58953 ! saturated fatty acid anion [Term] id: CHEBI:58955 name: branched-chain fatty acid anion def: "Any fatty acid anion with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:58956 name: branched-chain saturated fatty acid anion def: "Any saturated fatty acid anion with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain saturated fatty acid anions" RELATED [ChEBI:] is_a: CHEBI:48946 ! 2-methylbutyrate is_a: CHEBI:58953 ! saturated fatty acid anion is_a: CHEBI:58955 ! branched-chain fatty acid anion [Term] id: CHEBI:58957 name: carboxylatoacetyl group def: "The substituent group formed from malonate(1-) ion." [] synonym: "C3H2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:30795 ! malonate(1-) [Term] id: CHEBI:58958 name: organosulfate oxoanion def: "An organic anion of general formula RS(=O)2O(-) where R is an organyl group." [] synonym: "[O-]S(=O)(=O)O[*]" RELATED SMILES [ChEBI:] synonym: "organosulfate oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: has_functional_parent CHEBI:16189 ! sulfate relationship: is_conjugate_base_of CHEBI:25704 ! organic sulfate [Term] id: CHEBI:58959 name: 2-amino-4-hydroxy-6-methylpyrimidine def: "A pyrimidine compound having anino-, hydroxy- and methyl substituents at positions 2, 4 and 6 respectively." [] synonym: "2-amino-6-methylpyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N3O" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)/f/h9H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KWXIPEYKZKIAKR-KYDDBTJZCH" RELATED InChIKey [ChEBI:] xref: Beilstein:606739 "Beilstein Registry Number" xref: CiteXplore:3377143 "PubMed citation" is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine relationship: is_tautomer_of CHEBI:499903 ! 2-amino-6-methylpyrimidin-4(3H)-one [Term] id: CHEBI:58960 name: 2-amino-4-chloro-6-methylpyrimidine def: "A pyrimidine compound having anino-, chloro- and methyl substituents at positions 2, 4 and 6 respectively." [] synonym: "4-Chloro-6-methyl-2-pyrimidinamine" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-6-methylpyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Chloro-6-methylpyrimidin-2-ylamine" RELATED [ChemIDplus:] synonym: "C5H6ClN3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(Cl)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)/f/h7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NPTGVVKPLWFPPX-IAUQMDSZCW" RELATED InChIKey [ChEBI:] xref: Beilstein:114297 "Beilstein Registry Number" xref: ChemIDplus:5600-21-5 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: Gmelin:2412413 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5600-21-5 "CAS Registry Number" is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:58961 name: N-arachidonoylglycine def: "Biologically active derivative of anandamide" [] synonym: "C22H35NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLEARPUNMCCKMP-DTGZWCRBDY" RELATED InChIKey [ChEBI:] synonym: "N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycine" RELATED [LIPID MAPS:] synonym: "N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-arachidonoyl glycine" RELATED [LIPID MAPS:] synonym: "NAGly" RELATED [SUBMITTER:] xref: Beilstein:7652004 "Beilstein Registry Number" xref: SUBMITTER:LMFA08020003 "LIPID MAPS instance" is_a: CHEBI:16180 ! N-acylglycine is_a: CHEBI:29348 ! fatty amide relationship: has_functional_parent CHEBI:15843 ! arachidonic acid relationship: is_conjugate_acid_of CHEBI:59002 ! N-arachidonoylglycinate [Term] id: CHEBI:58962 name: 3,4,5-trimethoxydihydrocinnamate def: "The conjugate base of 3,4,5-trimethoxydihydrocinnamic acid." [] synonym: "3-(3,4,5-trimethoxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CCC([O-])=O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1/fC12H15O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCYXGVJUZBKJAI-SYQPCRQACU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: is_conjugate_base_of CHEBI:583580 ! 3,4,5-trimethoxydihydrocinnamic acid [Term] id: CHEBI:58963 name: procion orange MX-2R def: "A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-2-ylamino substituent at the 6-position." [] synonym: "2-({6-[(4,6-dichloro-1,3,5-triazin-2-yl)(methyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl}diazenyl)naphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H16Cl2N6O10S3" RELATED FORMULA [ChEBI:] synonym: "CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H16Cl2N6O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)/f/h34,37,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=XBOVMYYXPJSURC-AULBUYMVCR" RELATED InChIKey [ChEBI:] synonym: "Procion Orange MX2R" RELATED [ChEBI:] xref: Beilstein:8746515 "Beilstein Registry Number" xref: ChemIDplus:73816-75-8 "CAS Registry Number" xref: CiteXplore:9819302 "PubMed citation" is_a: CHEBI:37533 ! azo compound is_a: CHEBI:38056 ! triazine relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:58964 name: cyanuric chloride def: "1,3,5-triazine substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides." [] synonym: "2,4,6-trichloro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-Trichloro-s-triazine" RELATED [ChemIDplus:] synonym: "2,4,6-Trichloro-sym-triazine" RELATED [ChemIDplus:] synonym: "C3Cl3N3" RELATED FORMULA [ChEBI:] synonym: "Clc1nc(Cl)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "Cyanuric acid chloride" RELATED [ChemIDplus:] synonym: "Cyanuric acid trichloride" RELATED [ChemIDplus:] synonym: "Cyanuric trichloride" RELATED [ChemIDplus:] synonym: "Cyanuryl chloride" RELATED [ChemIDplus:] synonym: "InChI=1/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGNCLNQXLYJVJD-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "s-Triazine trichloride" RELATED [ChemIDplus:] synonym: "sym-Trichlorotriazine" RELATED [ChemIDplus:] synonym: "Trichlorocyanidine" RELATED [ChemIDplus:] synonym: "Tricyanogen chloride" RELATED [ChemIDplus:] xref: Beilstein:124246 "Beilstein Registry Number" xref: ChemIDplus:108-77-0 "CAS Registry Number" xref: CiteXplore:9819302 "PubMed citation" xref: NIST Chemistry WebBook:108-77-0 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38056 ! triazine relationship: has_role CHEBI:50684 ! cross-linking reagent [Term] id: CHEBI:58965 name: procion yellow MX-4R def: "The sodium salt of a azo-substituted pyrazolinone sulfonic acid compound." [] synonym: "[Na+].[Na+].COc1ccc(cc1\\N=N\\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C.I. Reactive Yellow 14" RELATED [ChemIDplus:] synonym: "C20H19ClN4Na2O11S3" RELATED FORMULA [ChEBI:] synonym: "disodium 3-chloro-4-{4-[(2-methoxy-5-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}-5-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C20H21ClN4O11S3.2Na/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34;;/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b23-22+;;/fC20H19ClN4O11S3.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=MDNHFVJYEPHAAQ-DLKCGHRXDV" RELATED InChIKey [ChEBI:] synonym: "procion yellow MX4R" RELATED [ChemIDplus:] xref: ChemIDplus:18976-74-4 "CAS Registry Number" xref: CiteXplore:9819302 "PubMed citation" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:37533 ! azo compound relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:58966 name: 4,8,12-trimethyltridecanoic acid synonym: "CC(C)CCCC(C)CCCC(C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=FUYCAQNCWDAOLQ-HCKMINDGCI" RELATED InChIKey [ChEBI:] is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:58967 name: (2E,4S)-4-hydroxynon-2-enal def: "The S stereoisomer of (E)-4-hydroxynon-2-enal." [] synonym: "(2E,4S)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)\\C=C\\[C@@H](O)CCCCC" RELATED SMILES [ChEBI:] synonym: "C9H16O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JVJFIQYAHPMBBX-IWGCBNPKBQ" RELATED InChIKey [ChEBI:] synonym: "S-HNE" RELATED [ChEBI:] xref: CiteXplore:16603628 "PubMed citation" is_a: CHEBI:58968 ! (E)-4-hydroxynon-2-enal relationship: is_enantiomer_of CHEBI:43219 ! (2E,4R)-4-hydroxynon-2-enal [Term] id: CHEBI:58968 name: (E)-4-hydroxynon-2-enal def: "The E (trans) stereoisomer of 4-hydroxynon-2-enal." [] synonym: "(2E)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-hydroxy-2-nonenal" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2,3-trans-nonenal" RELATED [ChemIDplus:] synonym: "[H]C(=O)\\C=C\\C(O)CCCCC" RELATED SMILES [ChEBI:] synonym: "C9H16O2" RELATED FORMULA [ChEBI:] synonym: "HNE" RELATED [ChEBI:] synonym: "InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=JVJFIQYAHPMBBX-FNORWQNLBE" RELATED InChIKey [ChEBI:] synonym: "trans-4-Hydroxy-2-nonenal" RELATED [ChemIDplus:] xref: ChEBI:LMFA06000051 "LIPID MAPS instance" xref: ChemIDplus:18286-49-2 "CAS Registry Number" xref: CiteXplore:16603628 "PubMed citation" is_a: CHEBI:32585 ! 4-hydroxynon-2-enal [Term] id: CHEBI:58969 name: 6-hydroxytrimethoprim def: "A derivative of trimethoprim carrying a 6-hydroxy substituent." [] synonym: "2,6-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy TMP" RELATED [ChEBI:] synonym: "6-hydroxy trimethoprim" RELATED [ChEBI:] synonym: "C14H18N4O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)/f/h19H,15-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FYJKTYLNKCUCLP-RFKCYESCCC" RELATED InChIKey [ChEBI:] xref: Beilstein:762092 "Beilstein Registry Number" xref: CiteXplore:3377143 "PubMed citation" is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38340 ! hydroxypyrimidine relationship: has_functional_parent CHEBI:45924 ! trimethoprim [Term] id: CHEBI:5897 name: indicine alt_id: CHEBI:545758 def: "A pyrrolizine that has formula C15H25NO5." [] synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-isopropylbutanoate" RELATED [IUPAC:] synonym: "[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "C15H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFVVQRJOGUKCEG-XTWPYSKKBC" RELATED InChIKey [ChEBI:] synonym: "Indicine" EXACT [KEGG COMPOUND:] xref: Beilstein:4704139 "Beilstein Registry Number" xref: ChemIDplus:4324630 "Beilstein Registry Number" xref: ChemIDplus:480-82-0 "CAS Registry Number" xref: KEGG COMPOUND:480-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C10326 "KEGG COMPOUND" xref: NIST Chemistry WebBook:480-82-0 "CAS Registry Number" is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38522 ! pyrrolizines [Term] id: CHEBI:58972 name: (E)-4-oxonon-2-enal def: "(E)-Non-2-enal substituted with an oxo group at C-4." [] synonym: "(2E)-4-oxonon-2-enal" RELATED [ChEBI:] synonym: "4-Oxo-2-nonenal" RELATED [ChemIDplus:] synonym: "C9H14O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)\\C=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+" RELATED InChI [ChEBI:] synonym: "InChIKey=SEPPVOUBHWNCAW-FNORWQNLBT" RELATED InChIKey [ChEBI:] synonym: "ONE" RELATED [ChEBI:] xref: Beilstein:4963551 "Beilstein Registry Number" xref: ChemIDplus:103560-62-9 "CAS Registry Number" xref: CiteXplore:16603628 "PubMed citation" is_a: CHEBI:51688 ! enal is_a: CHEBI:51689 ! enone [Term] id: CHEBI:58973 name: N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine def: "Adduct formed between (2E,4R)-4-hydroxynon-2-enal and L-histidine." [] synonym: "(R)-HNE-histidine" RELATED [ChEBI:] synonym: "(R)-HNE-L-histidine" RELATED [ChEBI:] synonym: "[H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "C17H27N3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14?,15+,16?/m0/s1/f/h19,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=INPAKWNFLOQYEI-ZAILKYEHDI" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "R-HNE-histidine" RELATED [ChEBI:] xref: CiteXplore:16603628 "PubMed citation" is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:15971 ! L-histidine [Term] id: CHEBI:58974 name: epicillin def: "A penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group." [] synonym: "6beta-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H21N3O4S" RELATED FORMULA [ChEBI:] synonym: "Dexacillin" RELATED [ChemIDplus:] synonym: "Dihydroampicillin" RELATED [ChemIDplus:] synonym: "epicilina" RELATED INN [ChemIDplus:] synonym: "epicillin" RELATED INN [ChemIDplus:] synonym: "epicilline" RELATED INN [ChemIDplus:] synonym: "epicillinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1/f/h18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=RPBAFSBGYDKNRG-KXDAXDHGDP" RELATED InChIKey [ChEBI:] xref: Beilstein:1091831 "Beilstein Registry Number" xref: ChemIDplus:26774-90-3 "CAS Registry Number" xref: CiteXplore:1701026 "PubMed citation" is_a: CHEBI:17334 ! penicillin relationship: has_functional_parent CHEBI:28971 ! ampicillin [Term] id: CHEBI:58975 name: p-azobenzenesulfonic acid def: "Azobenzene derivative carrying a single sulfonate substituent at the para-position." [] synonym: "4-(2-phenyldiazenyl)-benzenesulfonic acid" RELATED [ChemIDplus:] synonym: "4-[(E)-phenyldiazenyl]benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Azobenzene-4-sulfonic acid" RELATED [ChemIDplus:] synonym: "C12H10N2O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/b14-13+/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=AJMNDPOSKIBVGX-QWGPVMRIDG" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "p-(Phenylazo)benzenesulfonic acid" RELATED [ChemIDplus:] xref: Beilstein:749372 "Beilstein Registry Number" xref: ChemIDplus:2484-88-0 "CAS Registry Number" xref: NIST Chemistry WebBook:2484-88-0 "CAS Registry Number" is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:33555 ! arenesulfonic acid relationship: is_conjugate_acid_of CHEBI:58976 ! p-azobenzenesulfonate [Term] id: CHEBI:58976 name: p-azobenzenesulfonate def: "The conjugate base of p-azobenzenesulfonic acid." [] synonym: "4-(2-phenyldiazenyl)-benzenesulfonate" RELATED [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "azobenzene-4-sulfonate" RELATED [ChEBI:] synonym: "C12H9N2O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/p-1/b14-13+/fC12H9N2O3S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=AJMNDPOSKIBVGX-CWBBZRQUDL" RELATED InChIKey [ChEBI:] synonym: "p-(phenylazo)benzenesulfonate" RELATED [ChEBI:] xref: Beilstein:4933450 "Beilstein Registry Number" xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:53348 ! benzenesulfonate relationship: is_conjugate_base_of CHEBI:58975 ! p-azobenzenesulfonic acid [Term] id: CHEBI:58977 name: azidocilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of azidocillin." [] synonym: "(2R)-2-[(2R)-2-azido-2-phenylacetyl]amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "Azidocilloyl" RELATED [ChEBI:] synonym: "C17H21N5O4S" RELATED FORMULA [ChEBI:] xref: CiteXplore:6153079 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:51758 ! azidocillin [Term] id: CHEBI:58978 name: 3-(phenyldiazenyl)-AcTyrGlyGly def: "A tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring." [] synonym: "3-(phenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "C21H23N5O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccccc1)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H23N5O6/c1-13(27)24-17(21(32)23-11-19(29)22-12-20(30)31)10-14-7-8-18(28)16(9-14)26-25-15-5-3-2-4-6-15/h2-9,17,28H,10-12H2,1H3,(H,22,29)(H,23,32)(H,24,27)(H,30,31)/b26-25+/t17-/m0/s1/f/h22-24,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXDGNHKDBUFLCE-GAIOUDPFDL" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-3-[(E)-phenyldiazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:48959 ! monoazo compound [Term] id: CHEBI:58979 name: 3-[(4-carboxyphenyl)diazenyl]-N-AcTyrGlyGly def: "A tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring." [] synonym: "3-(p-carboxyphenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "3-(p-carboxyphenylazo)-N-acetyl-L-YGG" RELATED [ChEBI:] synonym: "C22H23N5O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)C(O)=O)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H23N5O8/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34)35/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H,34,35)/b27-26+/t17-/m0/s1/f/h23-25,31,34H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLGJFVUWWWCPKB-STQDXPBJDZ" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-3-[(E)-(4-carboxyphenyl)diazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:48959 ! monoazo compound [Term] id: CHEBI:58980 name: N-(2,4,6-trinitrophenyl)-betaAlaGlyGly def: "A tripeptide consisting of betaAlaGlyGly with a 2,4,6-trinitrophenyl) substituent on the nitrogen of beta-alanine." [] synonym: "C13H14N6O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H14N6O10/c20-10(15-5-11(21)16-6-12(22)23)1-2-14-13-8(18(26)27)3-7(17(24)25)4-9(13)19(28)29/h3-4,14H,1-2,5-6H2,(H,15,20)(H,16,21)(H,22,23)/f/h15-16,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDKHLUDEBZXPQT-ARUVIYIVCH" RELATED InChIKey [ChEBI:] synonym: "N-(2,4,6-trinitrophenyl)-beta-alanylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:58981 name: N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-betaAlaGlyGly def: "A tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen." [] synonym: "C15H17IN4O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H17IN4O8/c16-9-3-8(4-10(15(9)26)20(27)28)5-12(22)17-2-1-11(21)18-6-13(23)19-7-14(24)25/h3-4,26H,1-2,5-7H2,(H,17,22)(H,18,21)(H,19,23)(H,24,25)/f/h17-19,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=PVVDIABOQGQVCB-HZMJXIHCCZ" RELATED InChIKey [ChEBI:] synonym: "N-(4-hydroxy-3-iodo-5-nitrophenylacetyl)-beta-alanylglycylglycine" RELATED [ChEBI:] synonym: "N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-beta-alanylglycylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:58982 name: phenethicilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of phenethicillin" [] synonym: "(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenoxypropanoyl)amino]acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21N2O5S" RELATED FORMULA [ChEBI:] synonym: "phenethicilloyl" RELATED [ChEBI:] synonym: "PNO" RELATED [ChEBI:] xref: CiteXplore:2438963 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:52427 ! phenethicillin [Term] id: CHEBI:58983 name: 3-[(4-trimethylammoniophenyl)diazenyl]-AcTyrGlyGly def: "A tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring." [] synonym: "3-(p-trimethylaminophenylazo)-N-acetyl-L-tyrosylglycylglycine" RELATED [ChEBI:] synonym: "C24H31N6O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H30N6O6/c1-15(31)27-20(24(36)26-13-22(33)25-14-23(34)35)12-16-5-10-21(32)19(11-16)29-28-17-6-8-18(9-7-17)30(2,3)4/h5-11,20H,12-14H2,1-4H3,(H4-,25,26,27,28,31,32,33,34,35,36)/p+1/t20-/m0/s1/fC24H31N6O6/h25-27,32,34H/q+1/b29-28+" RELATED InChI [ChEBI:] synonym: "InChIKey=LSXOJNHPYUBBIS-AVNJGDLYDB" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-3-{(E)-[4-(trimethylammonio)phenyl]diazenyl}-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:77841 "PubMed citation" is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:48959 ! monoazo compound [Term] id: CHEBI:58984 name: 5-\{[2-(iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid def: "A naphthalene-based fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups." [] synonym: "1,5-I-Aedans" RELATED [ChemIDplus:] synonym: "5-{[2-(iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H15IN2O4S" RELATED FORMULA [ChEBI:] synonym: "I-AED" RELATED [ChEBI:] synonym: "IAEDANS" RELATED [ChEBI:] synonym: "InChI=1/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMERMCRYYFRELX-FQFUPTBWCB" RELATED InChIKey [ChEBI:] synonym: "N-(Iodoacetylaminoethyl)-5-naphthylamine-1-sulfonic acid" RELATED [ChemIDplus:] synonym: "N-iodoacetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine" RELATED [ChEBI:] synonym: "N-iodoacetyl-N'-(5-sulfonic-1-napthyl)ethylene-diamine" RELATED [ChEBI:] synonym: "OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12" RELATED SMILES [ChEBI:] xref: Beilstein:3004454 "Beilstein Registry Number" xref: ChemIDplus:36930-63-9 "CAS Registry Number" xref: CiteXplore:3155458 "PubMed citation" is_a: CHEBI:38210 ! aminonaphthalenesulfonic acid relationship: has_role CHEBI:39442 ! fluorescent probe [Term] id: CHEBI:58985 name: bihapten 1 alt_id: CHEBI:167771 def: "A butan-4-olide having a methylene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position." [] synonym: "5-[9-(2,3-dihydroxyphenyl)nonyl]-3-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28O4/c1-15-14-17(24-20(15)23)12-8-6-4-2-3-5-7-10-16-11-9-13-18(21)19(16)22/h9,11,13,17,21-22H,1-8,10,12,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SKCQGHHJJUEPFL-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O" RELATED SMILES [ChEBI:] xref: Beilstein:5585807 "Beilstein Registry Number" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:58986 name: (4-hydroxy-3-nitrophenyl)acetyl azide def: "An azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent." [] synonym: "(4-hydroxy-3-nitrophenyl)acetyl azide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N4O4/c9-11-10-8(14)4-5-1-2-7(13)6(3-5)12(15)16/h1-3,13H,4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LCUOYPYFNHPVSH-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "NP-azide" RELATED [ChEBI:] synonym: "Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:6183362 "PubMed citation" is_a: CHEBI:22680 ! azides is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:58987 name: sildenafil citrate def: "The citrate salt of sildenafil." [] synonym: "1-((3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate" RELATED [ChemIDplus:] synonym: "5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H38N6O11S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h24H;7,9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=DEIYFTQMQPDXOT-HUSULQJBCQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:] xref: Beilstein:9892846 "Beilstein Registry Number" xref: ChemIDplus:171599-83-0 "CAS Registry Number" xref: DrugBank:DB00203 "DrugBank" xref: KEGG DRUG:171599-83-0 "CAS Registry Number" xref: KEGG DRUG:D02229 "KEGG DRUG" is_a: CHEBI:50744 ! citrate salt relationship: has_part CHEBI:9139 ! sildenafil relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50218 ! phosphodiesterase inhibitor [Term] id: CHEBI:58988 name: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproyl group def: "The substituent group formed from 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid." [] synonym: "6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N2O5" RELATED FORMULA [ChEBI:] synonym: "NP-caproyl" RELATED [ChEBI:] xref: CiteXplore:6183362 "PubMed citation" is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:44604 ! 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid [Term] id: CHEBI:58989 name: 3,4,5-trimethoxybenzoate def: "The conjugate base of 3,4,5-trimethoxybenzoic acid." [] synonym: "C10H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/p-1/fC10H11O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=SJSOFNCYXJUNBT-MUXMCNOGCH" RELATED InChIKey [ChEBI:] xref: Beilstein:3677002 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:51683 ! methoxybenzene relationship: is_conjugate_base_of CHEBI:454991 ! 3,4,5-trimethoxybenzoic acid [Term] id: CHEBI:5899 name: indinavir sulfate is_a: CHEBI:38017 ! azaheterocycle sulfate salt relationship: has_functional_parent CHEBI:44032 ! indinavir [Term] id: CHEBI:58990 name: (p-hydroxyphenyl)glycinamido group def: "A substituent group formed from the amide of 2-(p-hydroxyphenyl)glycine. It constitutes the side chain of amoxicillin (but without specification of stereochemistry)." [] synonym: "2-amino-2-(4-hydroxyphenyl)acetamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9N2O2" RELATED FORMULA [ChEBI:] synonym: "PHPG" RELATED [ChEBI:] xref: CiteXplore:7589115 "PubMed citation" is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:58991 ! 2-(p-hydroxyphenyl)glycinamide [Term] id: CHEBI:58991 name: 2-(p-hydroxyphenyl)glycinamide def: "The amide of 2-(p-hydroxyphenyl)glycine." [] synonym: "(4-hydroxyphenyl)glycinamide" RELATED [ChEBI:] synonym: "(p-hydroxyphenyl)glycinamide" RELATED [ChEBI:] synonym: "2-(4-hydroxyphenyl)glycinamide" RELATED [ChEBI:] synonym: "2-amino-2-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-2-(p-hydroxyphenyl)acetamide" RELATED [ChEBI:] synonym: "C8H10N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H10N2O2/c9-7(8(10)12)5-1-3-6(11)4-2-5/h1-4,7,11H,9H2,(H2,10,12)/f/h10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WQFROZWIRZWMFE-GIMVELNWCG" RELATED InChIKey [ChEBI:] synonym: "NC(C(N)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:2833949 "Beilstein Registry Number" xref: ChemIDplus:700-63-0 "CAS Registry Number" is_a: CHEBI:22475 ! amino acid amide relationship: has_functional_parent CHEBI:42843 ! glycinamide [Term] id: CHEBI:58992 name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid def: "A monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl attached to C-5." [] synonym: "5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methyl catacid" RELATED [ChEBI:] synonym: "C14H20O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)ccc(CCCCC(O)=O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=LLBWHJKXNZPCGO-YAQRNVERCC" RELATED InChIKey [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: is_conjugate_acid_of CHEBI:58993 ! 5-(2,3-dimethoxy-4-methylphenyl)pentanoate [Term] id: CHEBI:58993 name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoate def: "The conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid." [] synonym: "5-(2,3-dimethoxy-4-methylphenyl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H19O4" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)ccc(CCCCC([O-])=O)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/p-1/fC14H19O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LLBWHJKXNZPCGO-UVKQQRQYCA" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:58992 ! 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid [Term] id: CHEBI:58994 name: (+)-catechin monohydrate def: "The monohydrate of (+)-catechin." [] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol monohydrate" RELATED [ChemIDplus:] synonym: "C15H16O7" RELATED FORMULA [ChEBI:] synonym: "Catechin hydrate" RELATED [ChEBI:] synonym: "InChI=1/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFUMQWOJBVNKLR-NQQJLSKUBI" RELATED InChIKey [ChEBI:] synonym: "O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: ChemIDplus:88191-48-4 "CAS Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:15600 ! (+)-catechin [Term] id: CHEBI:58995 name: 4-(ethoxymethylene)-2-styryloxazol-5-one def: "A 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position." [] synonym: "2-Styryl-4-ethoxymethylene-5-oxazolone" RELATED [ChemIDplus:] synonym: "4-(ethoxymethylene)-2-[(E)-2-phenylvinyl]-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(OCC)=C1N=C(OC1=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C14H13NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10u" RELATED InChI [ChEBI:] synonym: "InChIKey=AHMVMWDNUHCKQY-BQQSJPJRBW" RELATED InChIKey [ChEBI:] synonym: "styryloxazolone" RELATED [ChEBI:] xref: Beilstein:21087 "Beilstein Registry Number" xref: ChemIDplus:94271-08-6 "CAS Registry Number" xref: CiteXplore:6689303 "PubMed citation" is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:46812 ! 1,3-oxazoles [Term] id: CHEBI:58996 name: (E)-azobenzene def: "The (E)-isomer of azobenzene." [] synonym: "(E)-azobenzol" RELATED [ChEBI:] synonym: "(E)-azobisbenzene" RELATED [ChEBI:] synonym: "(E)-azodibenzene" RELATED [ChEBI:] synonym: "(E)-diphenyldiazene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\N=N\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLAVOWQYNRWNQ-BUHFOSPRBP" RELATED InChIKey [ChEBI:] synonym: "trans-azobenzene" RELATED [ChEBI:] xref: Beilstein:742610 "Beilstein Registry Number" xref: Gmelin:83610 "Gmelin Registry Number" is_a: CHEBI:190358 ! azobenzene [Term] id: CHEBI:58997 name: (Z)-azobenzene def: "The (Z)-isomer of azobenzene." [] synonym: "(Z)-azobenzol" RELATED [ChEBI:] synonym: "(Z)-azobisbenzene" RELATED [ChEBI:] synonym: "(Z)-azodibenzene" RELATED [ChEBI:] synonym: "(Z)-diphenyldiazene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)\\N=N/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "cis-azobenzene" RELATED [ChEBI:] synonym: "InChI=1/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13-" RELATED InChI [ChEBI:] synonym: "InChIKey=DMLAVOWQYNRWNQ-YPKPFQOOBH" RELATED InChIKey [ChEBI:] xref: Beilstein:956888 "Beilstein Registry Number" xref: Gmelin:51292 "Gmelin Registry Number" is_a: CHEBI:190358 ! azobenzene [Term] id: CHEBI:58998 name: carbapenem MM22383 def: "A carbapenem-3-carboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position." [] synonym: "(5R,6S)-2-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R,6S)-3-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "[H][C@]12CC(S\\C=C\\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C13H16N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1/f/h14,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=PRPNUZWHFGSGRV-XHWMOMESDN" RELATED InChIKey [ChEBI:] synonym: "MM22383" RELATED [ChEBI:] xref: Beilstein:497581 "Beilstein Registry Number" xref: CiteXplore:3338858 "PubMed citation" is_a: CHEBI:46634 ! carbapenemcarboxylic acid relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:58999 name: 2,4-dinitrobromobenzene def: "Bromobenzene substituted at C-2 and -4 with nitro groups." [] synonym: "1-bromo-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dinitrophenyl bromide" RELATED [ChemIDplus:] synonym: "4-Bromo-1,3-dinitrobenzene" RELATED [ChemIDplus:] synonym: "[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3BrN2O4" RELATED FORMULA [ChEBI:] synonym: "DNBB" RELATED [ChEBI:] synonym: "InChI=1/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBOPJYORIDJAFE-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "o,p-Dinitrophenyl bromide" RELATED [ChemIDplus:] xref: Beilstein:1113294 "Beilstein Registry Number" xref: ChemIDplus:584-48-5 "CAS Registry Number" xref: CiteXplore:9062745 "PubMed citation" xref: NIST Chemistry WebBook:584-48-5 "CAS Registry Number" is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:48109 ! nitrobenzenes [Term] id: CHEBI:59000 name: 2,4-dinitroiodobenzene def: "Iodobenzene substituted at C-2 and -4 with nitro groups." [] synonym: "1-iodo-2,4-dinitrobenzene" RELATED [ChEBI:] synonym: "2,4-dinitro-1-iodobenzene" RELATED [ChEBI:] synonym: "4-iodo-1,3-dintrobenzene" RELATED [ChEBI:] synonym: "6-iodo-1,3-dintrobenzene" RELATED [ChEBI:] synonym: "[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H3IN2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXMKXMJLXRTQSW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] xref: Beilstein:1113584 "Beilstein Registry Number" xref: ChemIDplus:709-49-9 "CAS Registry Number" is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:48109 ! nitrobenzenes [Term] id: CHEBI:59001 name: 4-vinylcyclohexene dioxide def: "The diepoxide of 4-vinylcyclohexene." [] synonym: "1-Epoxyethyl-3,4-epoxycyclohexane" RELATED [ChemIDplus:] synonym: "1-Ethyleneoxy-3,4-epoxycyclohexane" RELATED [ChemIDplus:] synonym: "1-Vinyl-3-cyclohexene dioxide" RELATED [ChemIDplus:] synonym: "3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxiranyl-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus:] synonym: "4-Vinyl-1,2-cyclohexene diepoxide" RELATED [ChemIDplus:] synonym: "4-Vinyl-1-cyclohexene dioxide" RELATED [ChemIDplus:] synonym: "4-Vinylcyclohexene diepoxide" RELATED [ChemIDplus:] synonym: "C1CC2OC2CC1C1CO1" RELATED SMILES [ChEBI:] synonym: "C8H12O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OECTYKWYRCHAKR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Vinyl cyclohexene diepoxide" RELATED [ChemIDplus:] synonym: "Vinyl cyclohexene dioxide" RELATED [ChemIDplus:] xref: Beilstein:106071 "Beilstein Registry Number" xref: ChemIDplus:106-87-6 "CAS Registry Number" xref: CiteXplore:3356477 "PubMed citation" is_a: CHEBI:32955 ! epoxide relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:59002 name: N-arachidonoylglycinate def: "Conjugate base of N-arachidonoylglycine." [] synonym: "C22H34NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-/fC22H34NO3/h23H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLEARPUNMCCKMP-ZSJGEFMEDG" RELATED InChIKey [ChEBI:] synonym: "N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycinate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:57670 ! N-acylglycinate relationship: is_conjugate_base_of CHEBI:58961 ! N-arachidonoylglycine [Term] id: CHEBI:59003 name: alpha-sulfophenylacetate def: "The conjugate base of alpha-sulfophenylacetic acid." [] synonym: "Alpha sulfophenyl acetate" RELATED [ChEBI:] synonym: "C8H7O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/p-1/fC8H7O5S/h11H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=USNMCXDGQQVYSW-AMPPZEFQCV" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)C(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenyl(sulfo)acetate" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:6166603 "PubMed citation" is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:225282 ! alpha-sulfophenylacetic acid [Term] id: CHEBI:59004 name: 6-formamidopenicillanic acid def: "The N-formyl derivative of 6-aminopenicillanic acid." [] synonym: "(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-formamido-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "C9H12N2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/t4-,5+,7-/m1/s1/f/h10,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MDQGTDMBVJCTBN-NTYVVBJLDI" RELATED InChIKey [ChEBI:] xref: Beilstein:1218301 "Beilstein Registry Number" xref: CiteXplore:6166603 "PubMed citation" is_a: CHEBI:25865 ! penicillanic acids relationship: has_functional_parent CHEBI:16705 ! 6-aminopenicillanic acid relationship: is_conjugate_acid_of CHEBI:59005 ! 6-formamidopenicillanate [Term] id: CHEBI:59005 name: 6-formamidopenicillanate def: "The conjugate base of 6-formamidopenicillanic acid." [] synonym: "(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "6-formamido-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "C9H11N2O4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/p-1/t4-,5+,7-/m1/s1/fC9H11N2O4S/h10H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MDQGTDMBVJCTBN-DEUQXDJLDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:47811 ! penamcarboxylate relationship: is_conjugate_base_of CHEBI:59004 ! 6-formamidopenicillanic acid [Term] id: CHEBI:59006 name: 4-amino-1-methyl-3-propylpyrazole-5-carboxamide def: "A multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil." [] synonym: "3-n-propyl-4-amino-5-carboxamido-N-methylpyrazole" RELATED [ChEBI:] synonym: "4-amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-1-methyl-3-n-propylpyrazole-5-carboxamide" RELATED [ChEBI:] synonym: "C8H14N4O" RELATED FORMULA [ChEBI:] synonym: "CCCc1nn(C)c(C(N)=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)/f/h10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PZMXDLWWQHYXGY-GIMVELNWCV" RELATED InChIKey [ChEBI:] xref: Beilstein:7637311 "Beilstein Registry Number" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:29347 ! monocarboxylic acid amide [Term] id: CHEBI:59007 name: 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid def: "A 4-ethoxy-3-carboxybenzenesulfonamide in which the sulfonamide nitrogen is a member of a piperazine ring." [] synonym: "2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=TXKSEEXWAGLOIY-HCKMINDGCW" RELATED InChIKey [ChEBI:] xref: Beilstein:9212723 "Beilstein Registry Number" is_a: CHEBI:26144 ! piperazines is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:30746 ! benzoic acid [Term] id: CHEBI:59008 name: piroctone olamine def: "The ethanolamine salt of piroctone." [] synonym: "1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone 2-aminoethanol salt" RELATED [ChemIDplus:] synonym: "2-hydroxyethanaminium 4-methyl-2-oxo-6-(2,4,4-trimethylpentyl)pyridin-1(2H)-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "C14H23NO2.C2H7NO" RELATED FORMULA [KEGG DRUG:] synonym: "C16H30N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H22NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11H,7,9H2,1-5H3;4H,1-3H2/q-1;/p+1/fC14H22NO2.C2H8NO/h;3H/qm;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GHPFVSRTGHIHCD-VZMGMUDQCN" RELATED InChIKey [ChEBI:] synonym: "Piroctone ethanolamine salt" RELATED [ChemIDplus:] xref: Beilstein:7503297 "Beilstein Registry Number" xref: ChemIDplus:68890-66-4 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: KEGG DRUG:68890-66-4 "CAS Registry Number" xref: KEGG DRUG:D05505 "KEGG DRUG" is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:57603 ! 2-hydroxyethan-1-aminium relationship: has_part CHEBI:59009 ! piroctone relationship: has_role CHEBI:59010 ! antiseborrheic [Term] id: CHEBI:59009 name: piroctone synonym: "CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=OIQJEQLSYJSNDS-UHFFFAOYAG" RELATED InChIKey [ChEBI:] is_a: CHEBI:23445 ! cyclic hydroxamic acid is_a: CHEBI:36588 ! cyclic pseudoketone relationship: has_role CHEBI:59010 ! antiseborrheic [Term] id: CHEBI:59010 name: antiseborrheic def: "A drug or agent applied to the skin to control seborrhea or seborrheic dermatitis." [] synonym: "antiseborrheic agent" RELATED [ChEBI:] synonym: "antiseborrheic agents" RELATED [ChEBI:] synonym: "antiseborrheic drug" RELATED [ChEBI:] synonym: "antiseborrheics" RELATED [ChEBI:] is_a: CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:59012 name: butyraldoxime def: "An aldoxime derived from n-butanal." [] synonym: "(1E)-Butanal oxime" RELATED [NIST Chemistry WebBook:] synonym: "(E)-CH3(CH2)2CH=NOH" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(CCC)=NO" RELATED SMILES [ChEBI:] synonym: "butanal oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanal oxime" RELATED [ChemIDplus:] synonym: "Butyraldehyde oxime" RELATED [ChemIDplus:] synonym: "C4H9NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KGGVGTQEGGOZRN-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "n-Butyraldehyde oxime" RELATED [ChemIDplus:] synonym: "n-Butyraldoxime" RELATED [ChEBI:] xref: Beilstein:1697899 "Beilstein Registry Number" xref: ChemIDplus:110-69-0 "CAS Registry Number" xref: Gmelin:217494 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-69-0 "CAS Registry Number" is_a: CHEBI:22307 ! aldoxime [Term] id: CHEBI:59013 name: 3-(imidazol-4-yl)pyruvic acid def: "A pyruvic acid having a 1H-imidazol-4-yl substituent at the 3-position." [] synonym: "3-(1H-imidazol-4-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6N2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/f/h7,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=JEJNWEREQWMOHB-BVBTXPNWCO" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] xref: Beilstein:6531 "Beilstein Registry Number" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:59014 name: N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid def: "A derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain." [] synonym: "6-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetamido]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-{[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetyl]amino}hexanoic acid" RELATED [IUPAC:] synonym: "Butaz" RELATED [ChEBI:] synonym: "C23H25N3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H25N3O5/c27-20(24-15-9-3-8-14-21(28)29)16-19-22(30)25(17-10-4-1-5-11-17)26(23(19)31)18-12-6-2-7-13-18/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,24,27)(H,28,29)/f/h24,28H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZWBXPAWIKHTNNF-XRXRYMQXCT" RELATED InChIKey [ChEBI:] synonym: "N(6)-(1,2-diphenyl-3,5-dioxopyrazolidin-4-ylacetyl)-6-aminohexanoic acid" RELATED [ChEBI:] synonym: "OC(=O)CCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38312 ! pyrazolidines [Term] id: CHEBI:59015 name: hesperetin 7-O-beta-D-glucoside def: "A flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component." [] synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24O11" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:] synonym: "Eriodictiol-7-glucoside" RELATED [ChemIDplus:] synonym: "Hesperetin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADSYMQORONDIDD-ZJHVPRRPBE" RELATED InChIKey [ChEBI:] xref: Beilstein:8661664 "Beilstein Registry Number" xref: ChemIDplus:31712-49-9 "CAS Registry Number" xref: KEGG COMPOUND:31712-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C16422 "KEGG COMPOUND" is_a: CHEBI:13637 ! flavanone 7-O-beta-D-glucoside relationship: has_functional_parent CHEBI:28230 ! hesperetin [Term] id: CHEBI:59016 name: neohesperidin alt_id: CHEBI:604288 alt_id: CHEBI:7504 def: "A hesperitin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group." [] synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "C28H34O15" RELATED FORMULA [ChEBI:] synonym: "C28H34O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ARGKVCXINMKCAZ-UZRWAPQLBV" RELATED InChIKey [ChEBI:] xref: Beilstein:1279600 "Beilstein Registry Number" xref: ChemIDplus:13241-33-3 "CAS Registry Number" xref: KEGG COMPOUND:13241-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C09806 "KEGG COMPOUND" is_a: CHEBI:25495 ! neohesperidoside relationship: has_functional_parent CHEBI:28230 ! hesperetin [Term] id: CHEBI:59017 name: N-\{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexanoic acid def: "A derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid." [] synonym: "6-({2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}amino)hexanoic acid" RELATED [IUPAC:] synonym: "6-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanamido}hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Buto" RELATED [ChEBI:] synonym: "C25H33N3O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H33N3O5/c1-2-3-18-25(33,23(31)26-19-12-6-11-17-22(29)30)24(32)28(21-15-9-5-10-16-21)27-20-13-7-4-8-14-20/h4-5,7-10,13-16,27,33H,2-3,6,11-12,17-19H2,1H3,(H,26,31)(H,29,30)/f/h26,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=LYAVXWPXKIFHBU-DHDJHLBQCO" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:35363 ! carbohydrazide is_a: CHEBI:35779 ! dicarboxylic acid diamide [Term] id: CHEBI:59018 name: N-methylcyclohexylamine def: "A secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups." [] synonym: "(Methylamino)cyclohexane" RELATED [ChemIDplus:] synonym: "1-Methylcyclohexylamine" RELATED [NIST Chemistry WebBook:] synonym: "C7H15N" RELATED FORMULA [ChEBI:] synonym: "CNC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "Cyclohexylmethylamine" RELATED [ChemIDplus:] synonym: "InChI=1/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTUVJUMINZSXGF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Methylcyclohexylamine" RELATED [ChemIDplus:] synonym: "N-Cyclohexyl-N-methylamine" RELATED [NIST Chemistry WebBook:] synonym: "N-Cyclohexylmethylamine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-cyclohexylamine" RELATED [ChemIDplus:] synonym: "N-Methylcyclohexanamine" RELATED [ChemIDplus:] synonym: "N-methylcyclohexanamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1523664 "Beilstein Registry Number" xref: ChemIDplus:100-60-7 "CAS Registry Number" xref: Gmelin:363150 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100-60-7 "CAS Registry Number" is_a: CHEBI:50981 ! secondary aliphatic amine [Term] id: CHEBI:59019 name: N-methylbutylamine def: "A secondary aliphatic amine having methyl and n-butyl as the two alkyl groups." [] synonym: "Butylmethylamine" RELATED [ChemIDplus:] synonym: "C5H13N" RELATED FORMULA [ChEBI:] synonym: "CCCCNC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QCOGKXLOEWLIDC-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "Methyl-N-butylamine" RELATED [NIST Chemistry WebBook:] synonym: "Methylbutylamine" RELATED [ChemIDplus:] synonym: "N-(Methyl) butyl amine" RELATED [ChemIDplus:] synonym: "N-Butyl-N-methylamine" RELATED [ChemIDplus:] synonym: "N-Butylmethylamine" RELATED [ChemIDplus:] synonym: "N-Methyl butylamine" RELATED [ChemIDplus:] synonym: "N-methyl-1-butanamine" RELATED [ChemIDplus:] synonym: "N-Methyl-N-butylamine" RELATED [ChemIDplus:] synonym: "N-Methyl-n-butylamine" RELATED [ChemIDplus:] synonym: "N-Methylbutanamine" RELATED [ChemIDplus:] xref: Beilstein:1209231 "Beilstein Registry Number" xref: ChemIDplus:110-68-9 "CAS Registry Number" xref: Gmelin:82195 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110-68-9 "CAS Registry Number" is_a: CHEBI:50981 ! secondary aliphatic amine [Term] id: CHEBI:59020 name: alpha-methyltryptamine alt_id: CHEBI:144615 def: "A tryptamine derivative having a methyl substituent at the alpha-position." [] synonym: "1-(1H-Indol-3-yl)-2-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "1-(1H-indol-3-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-Aminopropyl)indole" RELATED [ChemIDplus:] synonym: "alpha-Methyl-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "alpha-Methyl-3-indoleethanamine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Methyl-beta-indoleethylamine" RELATED [ChemIDplus:] synonym: "C11H14N2" RELATED FORMULA [ChEBI:] synonym: "CC(N)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "DL-3-(2-Aminopropyl)indole" RELATED [ChemIDplus:] synonym: "InChI=1/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QSQQQURBVYWZKJ-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Indopan" RELATED [ChemIDplus:] xref: Beilstein:140457 "Beilstein Registry Number" xref: ChemIDplus:299-26-3 "CAS Registry Number" xref: DrugBank:DB01446 "DrugBank" xref: NIST Chemistry WebBook:299-26-3 "CAS Registry Number" is_a: CHEBI:27162 ! tryptamines [Term] id: CHEBI:59021 name: 7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline def: "A 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position." [] synonym: "7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11Cl2N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2ccc(Cl)c(Cl)c2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11Cl2N/c1-13-5-4-7-2-3-9(11)10(12)8(7)6-13/h2-3H,4-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CKQGPXVHWWVFPA-UHFFFAOYAY" RELATED InChIKey [ChEBI:] is_a: CHEBI:24922 ! isoquinolines is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:59022 name: N,N-dimethylcyclohexylamine def: "A tertiary amine consisting of cyclohexane having a dimethylamino substituent." [] synonym: "(Dimethylamino)cyclohexane" RELATED [ChemIDplus:] synonym: "C8H17N" RELATED FORMULA [ChEBI:] synonym: "CN(C)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "Cyclohexyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "Dimethylcyclohexylamine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SVYKKECYCPFKGB-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-N-cyclohexylamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethylaminocyclohexane" RELATED [ChemIDplus:] synonym: "N,N-Dimethylcyclohexanamine" RELATED [ChemIDplus:] synonym: "N,N-dimethylcyclohexanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Cyclohexyldimethylamine" RELATED [ChemIDplus:] xref: Beilstein:1919922 "Beilstein Registry Number" xref: ChemIDplus:98-94-2 "CAS Registry Number" xref: Gmelin:278972 "Gmelin Registry Number" xref: NIST Chemistry WebBook:98-94-2 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:59023 name: N,N-dimethylbutylamine def: "A tertiary amine consisting of n-butane having a dimethylamino substituent at the 1-position." [] synonym: "Butyldimethylamine" RELATED [ChemIDplus:] synonym: "C6H15N" RELATED FORMULA [ChEBI:] synonym: "CCCCN(C)C" RELATED SMILES [ChEBI:] synonym: "Dimethylbutylamine" RELATED [ChemIDplus:] synonym: "InChI=1/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DJEQZVQFEPKLOY-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-1-butanamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethyl-n-butylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethylbutan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "n-C4H9N(CH3)2" RELATED [NIST Chemistry WebBook:] synonym: "N-n-Butyldimethylamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1731308 "Beilstein Registry Number" xref: ChemIDplus:927-62-8 "CAS Registry Number" xref: Gmelin:600913 "Gmelin Registry Number" xref: NIST Chemistry WebBook:927-62-8 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine [Term] id: CHEBI:59024 name: N,alpha-dimethyltryptamine def: "A tryptamine derivative having methyl substituents at the N-and alpha-positions of the aminoethyl side-chain." [] synonym: "1-(1H-indol-3-yl)-N-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N2" RELATED FORMULA [ChEBI:] synonym: "CNC(C)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N2/c1-9(13-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13-14H,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HUWIYJREHSBOEO-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:474843 "Beilstein Registry Number" is_a: CHEBI:27162 ! tryptamines [Term] id: CHEBI:59025 name: N-methylpyrazole def: "The 1-methyl derivative of 1H-pyrazole." [] synonym: "1-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-1H-pyrazole" RELATED [ChemIDplus:] synonym: "1-methylpyrazole" RELATED [NIST Chemistry WebBook:] synonym: "C4H6N2" RELATED FORMULA [ChEBI:] synonym: "Cn1cccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UQFQONCQIQEYPJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:105207 "Beilstein Registry Number" xref: ChemIDplus:930-36-9 "CAS Registry Number" xref: Gmelin:600948 "Gmelin Registry Number" xref: NIST Chemistry WebBook:930-36-9 "CAS Registry Number" is_a: CHEBI:14973 ! pyrazole [Term] id: CHEBI:59026 name: 4-aminoantipyrine def: "Antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine." [] synonym: "4-AAP" RELATED [ChemIDplus:] synonym: "4-amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "4-Aminoantipyrene" RELATED [ChemIDplus:] synonym: "4-Aminophenazone" RELATED [ChemIDplus:] synonym: "Aminoantipyrin" RELATED [ChemIDplus:] synonym: "Aminoantipyrine" RELATED [ChemIDplus:] synonym: "Aminoazophenazone" RELATED [ChemIDplus:] synonym: "Aminoazophene" RELATED [ChemIDplus:] synonym: "Ampyrone" RELATED [ChemIDplus:] synonym: "C11H13N3O" RELATED FORMULA [ChEBI:] synonym: "Cc1c(N)c(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Metapirazone" RELATED [ChemIDplus:] synonym: "Solnapyrin-A" RELATED [ChemIDplus:] synonym: "Solvapyrin-A" RELATED [ChemIDplus:] xref: Beilstein:181635 "Beilstein Registry Number" xref: ChemIDplus:83-07-8 "CAS Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: NIST Chemistry WebBook:83-07-8 "CAS Registry Number" is_a: CHEBI:26410 ! pyrazoles relationship: has_functional_parent CHEBI:31225 ! antipyrine relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:59028 name: acetylstrophanthidin def: "Strophanidin acetylated at the 3beta-hydroxy group." [] synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide 3-acetate" RELATED [ChemIDplus:] synonym: "3beta-acetyloxy-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)OC(C)=O)C1=CC(=O)OC1" RELATED SMILES [ChEBI:] synonym: "Acetyl-k-strophanthidine" RELATED [ChEBI:] synonym: "acetyl-strophanthidin" RELATED [ChEBI:] synonym: "C25H34O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JLZAERUVCODZQO-VWCUIIQSBO" RELATED InChIKey [ChEBI:] synonym: "Strophanthidin 3-acetate" RELATED [ChemIDplus:] synonym: "Strophanthidin acetate" RELATED [ChemIDplus:] xref: Beilstein:99776 "Beilstein Registry Number" xref: ChemIDplus:60-38-8 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:38178 ! strophanthidin relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:59029 name: cardanolide glycoside def: "Any 3beta-glycosylated cardanolide." [] synonym: "cardanolide glycosides" RELATED [ChEBI:] is_a: CHEBI:24400 ! glycoside is_a: CHEBI:35543 ! cardanolide relationship: has_functional_parent CHEBI:35542 ! 5beta-cardanolide [Term] id: CHEBI:59030 name: oleandrin def: "A cardenolide glycoside containing a 17beta-hydroxy group with 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyloxy as the sugar component at the 3beta-position." [] synonym: "3beta-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide" RELATED [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1" RELATED SMILES [ChEBI:] synonym: "C30H46O7" RELATED FORMULA [ChEBI:] synonym: "Foliandrin" RELATED [ChemIDplus:] synonym: "Folinerin" RELATED [ChemIDplus:] synonym: "InChI=1/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24-,26-,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YBZZSZQZDODUAA-APJQWBIYBG" RELATED InChIKey [ChEBI:] synonym: "Neriolin" RELATED [ChemIDplus:] synonym: "Neriostene" RELATED [ChemIDplus:] xref: ChemIDplus:465-16-7 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:38092 ! cardenolide glycoside [Term] id: CHEBI:59031 name: 3-O-\{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-2,6-bis-O-\{(1S)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-beta-D-Man-(1->4) -beta-D-GlcNAc-(1->4)-3-O-[(1S)-2-hydroxy-1-\{[(2S)-1-hydroxypropan-2-yl]oxy}ethyl]-D-GlcNAc-yl group def: "Trisaccharide moiety resulting from periodate treatment of the N-glycan phytohemaglutinin(PHA). In the structure, the asterisk represents the point of attachment to an asparagine residue in the protein part of the originating glycoprotein." [] synonym: "3-O-{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-2,6-bis-O-{(1S)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-3-O-[(1S)-2-hydroxy-1-{[(2S)-1-hydroxypropan-2-yl]oxy}ethyl]-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H80N2O30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)O[C@H](CO)O[C@@H]1[C@@H](NC(C)=O)C(C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H](CO)OC(CO)CO)[C@@H](O)[C@H](O[C@H](CO)OC(CO)CO)[C@@H]2O[C@@H](CO)OC(CO)CO)[C@H](O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "N-glycan from PHA" RELATED [ChEBI:] synonym: "N-glycan from phytohemagglutinin" RELATED [ChEBI:] synonym: "periodate-treated PHA N-glycan" RELATED [ChEBI:] synonym: "PI-treated PHA N-glycan" RELATED [ChEBI:] xref: CiteXplore:19285013 "PubMed citation" is_a: CHEBI:24272 ! glucosaminyl group relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59033 name: metamizole def: "The sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic." [] synonym: "[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" RELATED SMILES [ChEBI:] synonym: "Algocalmin" RELATED [ChemIDplus:] synonym: "Analgin" RELATED [ChemIDplus:] synonym: "Analgin (sodium salt)" RELATED [ChEBI:] synonym: "C13H16N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "Dipyrone" RELATED [DrugBank:] synonym: "InChI=1/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1/fC13H16N3O4S.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=DJGAAPFSPWAYTJ-UBTCCYATCX" RELATED InChIKey [ChEBI:] synonym: "meamizol sodico" RELATED INN [DrugBank:] synonym: "metamizole sodique" RELATED INN [DrugBank:] synonym: "metamizolum natricum" RELATED INN [DrugBank:] synonym: "Methampyrone" RELATED [ChemIDplus:] synonym: "Methylmelubrin" RELATED [ChemIDplus:] synonym: "Neomelurbrin" RELATED [ChemIDplus:] synonym: "Noraminophenazone methanesulfonate sodium salt" RELATED [ChemIDplus:] synonym: "Noraminophenazone sodium mesylate" RELATED [ChemIDplus:] synonym: "Novalgin" RELATED [ChemIDplus:] synonym: "Sodium (antipyrinylmethylamino)methanesulfonate" RELATED [ChemIDplus:] synonym: "sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium methylaminoantipyrine methanesulfonate" RELATED [ChemIDplus:] synonym: "Sodium noramidopyrine methanesulfonate" RELATED [ChemIDplus:] synonym: "Sulpyrine" RELATED [ChemIDplus:] xref: ChemIDplus:68-89-3 "CAS Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: DrugBank:DB04817 "DrugBank" is_a: CHEBI:22318 ! alkanesulfonate is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:38700 ! organic sodium salt relationship: has_functional_parent CHEBI:31225 ! antipyrine relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:59034 name: alpha-Man-(1->6)-[alpha-Man-(1->3)]-[beta-Xyl-(1-4)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc def: "The heptasaccharide portion of the N-glycan phytohemaglutinin (PHA)." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[alpha-D-xylopyranosyl-(1->2)]-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[alpha-D-xylopyranosyl-(1->2)]-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Man-(1->6)-[alpha-Man-(1->3)]-[beta-Xyl-(1-4)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc" EXACT [ChEBI:] synonym: "C45H76N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Fucp-(1->3)-Manp-(1->3)-[Manp-(1->6)]-[Xylp-(1->2)]-Manp-(1->4)-GlcpNAc-(1->4)-GlcpNAc" RELATED [ChEBI:] synonym: "InChI=1/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1/f/h46-47H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDCWMKJVKMPGDB-ACSKXANTDH" RELATED InChIKey [ChEBI:] synonym: "PHA N-glycan" RELATED [ChEBI:] synonym: "untreated PHA N-glycan" RELATED [ChEBI:] synonym: "untreated phytohemagglutinin N-glycan" RELATED [ChEBI:] xref: CiteXplore:12372996 "PubMed citation" xref: CiteXplore:19285013 "PubMed citation" is_a: CHEBI:53463 ! heptasaccharide [Term] id: CHEBI:59035 name: 5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide def: "A fluorescence-labelled model hapten formed by dansylation of 4-nitrosobenzylamine." [] synonym: "5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(cc1)N=O" RELATED SMILES [ChEBI:] synonym: "DNS-4NSBA" RELATED [ChEBI:] synonym: "InChI=1/C19H19N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20H,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XKTQDSMBOPQHOR-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: CiteXplore:16308284 "PubMed citation" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35800 ! nitroso compound [Term] id: CHEBI:59036 name: 5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide def: "A fluorescence-labelled model hapten formed by dansylation of 4-hydroxyaminobenzylamine." [] synonym: "5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dimethylamino-N-(4-hydroxylaminobenzyl)-1-naphthalenesulfonamide" RELATED [ChEBI:] synonym: "C19H21N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(NO)cc1" RELATED SMILES [ChEBI:] synonym: "DNS-4HABA" RELATED [ChEBI:] synonym: "InChI=1/C19H21N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20-21,23H,13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UQUFNTCYKMXVHH-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: CiteXplore:16308284 "PubMed citation" is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:59037 name: 5-(dimethylamino)-N-(4-aminobenzyl)naphthalene-1-sulfonamide def: "A fluorescence-labelled model hapten formed by dansylation of 4-aminobenzylamine." [] synonym: "5-dimethylamino-N-(4-hydroxylaminobenzyl)-1-naphthalenesulfonamide" RELATED [ChEBI:] synonym: "C19H21N3O2S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "DNS-4ABA" RELATED [ChEBI:] synonym: "InChI=1/C19H21N3O2S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)25(23,24)21-13-14-9-11-15(20)12-10-14/h3-12,21H,13,20H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SDYORVSJFIBPDX-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N-(4-aminobenzyl)-5-(dimethylamino)naphthalene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:16308284 "PubMed citation" is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:59038 name: p-aminodiphenylamine def: "The 4-amino derivative of diphenylamine." [] synonym: "4-Aminodiphenylamine" RELATED [ChemIDplus:] synonym: "Azosalt R" RELATED [ChemIDplus:] synonym: "C12H12N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ATGUVEKSASEFFO-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Luxan Black R" RELATED [ChemIDplus:] synonym: "N, 4'-Bianiline" RELATED [ChemIDplus:] synonym: "N-(4-Aminophenyl)aniline" RELATED [ChemIDplus:] synonym: "N-4'-Bianiline" RELATED [ChemIDplus:] synonym: "N-Phenyl-1,4-benzenediamine" RELATED [ChemIDplus:] synonym: "N-Phenyl-1,4-phenylenediamine" RELATED [ChemIDplus:] synonym: "N-Phenyl-p-aminoaniline" RELATED [ChemIDplus:] synonym: "N-Phenyl-p-phenylenediamine" RELATED [ChemIDplus:] synonym: "N-phenylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1ccc(Nc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "p-(Phenylamino)aniline" RELATED [ChemIDplus:] synonym: "p-Aminodiphenylamine" EXACT [ChemIDplus:] synonym: "p-Anilinoaniline" RELATED [ChemIDplus:] synonym: "p-Semidine" RELATED [ChEBI:] xref: Beilstein:908935 "Beilstein Registry Number" xref: ChemIDplus:101-54-2 "CAS Registry Number" xref: CiteXplore:9874021 "PubMed citation" xref: Gmelin:241334 "Gmelin Registry Number" xref: NIST Chemistry WebBook:101-54-2 "CAS Registry Number" is_a: CHEBI:32863 ! secondary amine relationship: has_functional_parent CHEBI:4640 ! diphenylamine [Term] id: CHEBI:59039 name: cromoglycate(2-) def: "The dicarboxylate anion of cromoglycic acid." [] synonym: "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H14O11" RELATED FORMULA [ChEBI:] synonym: "cromoglycate" RELATED [ChEBI:] synonym: "InChI=1/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2/fC23H14O11/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IMZMKUWMOSJXDT-AVCQTPJOCK" RELATED InChIKey [ChEBI:] synonym: "OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3659374 "Beilstein Registry Number" is_a: CHEBI:28965 ! dicarboxylate relationship: is_conjugate_base_of CHEBI:128458 ! disodium cromoglycate [Term] id: CHEBI:59040 name: lymecycline def: "Lymecycline is a tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the " [] synonym: "(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "C29H38N4O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1/f/h32,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=AHEVKYYGXVEWNO-HVUYBFOODV" RELATED InChIKey [ChEBI:] synonym: "limeciclina" RELATED INN [ChemIDplus:] synonym: "lymecycline" RELATED INN [KEGG DRUG:] synonym: "lymecyclinum" RELATED INN [ChemIDplus:] synonym: "N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline" RELATED [ChemIDplus:] synonym: "N(6)-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]carbonyl}amino)methyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Lysinomethyltetracycline" RELATED [ChemIDplus:] synonym: "N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine" RELATED [ChemIDplus:] synonym: "Tetracycline-L-methylene lysine" RELATED [ChemIDplus:] synonym: "Tetracycline-L-methylenelysine" RELATED [ChemIDplus:] xref: ChemIDplus:992-21-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00256 "DrugBank" xref: KEGG DRUG:992-21-2 "CAS Registry Number" xref: KEGG DRUG:D06884 "KEGG DRUG" is_a: CHEBI:26895 ! tetracyclines relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor [Term] id: CHEBI:590409 name: 1,3-selenazole-4-carboxamide adenine dinucleotide alt_id: CHEBI:47669 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37040 ! C-nucleoside phosphate is_a: CHEBI:48103 ! dinucleotide analogue relationship: has_functional_parent CHEBI:16761 ! ADP [Term] id: CHEBI:59041 name: 4-(5-carboxypentanamido)antipyrine def: "The N-antipyrinyl derivative of adipamic acid." [] synonym: "6-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21N3O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21N3O4/c1-12-16(18-14(21)10-6-7-11-15(22)23)17(24)20(19(12)2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,21)(H,22,23)/f/h18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQYHBTLOMGJLGK-PGYIFSQXCA" RELATED InChIKey [ChEBI:] synonym: "N-antipyrinyladipamic acid" RELATED [ChEBI:] synonym: "Phenaz" RELATED [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:26410 ! pyrazoles relationship: has_functional_parent CHEBI:31225 ! antipyrine relationship: has_functional_parent CHEBI:59042 ! adipamic acid [Term] id: CHEBI:59042 name: adipamic acid def: "The monoamide of adipic acid." [] synonym: "6-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11NO3/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H2,7,8)(H,9,10)/f/h9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NOIZJQMZRULFFO-HDAMEQSMCP" RELATED InChIKey [ChEBI:] synonym: "NC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1762332 "Beilstein Registry Number" is_a: CHEBI:35735 ! dicarboxylic acid monoamide [Term] id: CHEBI:59043 name: PAL def: "An oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier." [] synonym: "(12S,18S,21S,30S,33S,36S,39S)-15,21,30,36-tetrakis(4-aminobutyl)-12,39-bis{[(1S)-5-amino-1-carboxypentyl]carbamoyl}-18,33-bis{4-[(5-carboxypentanoyl)amino]butyl}-6,14,17,20,23,28,31,34,37,45-decaoxo-7-oxa-13,16,19,22,29,32,35,38,44-nonaazapentacontane-1,50-dioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C90H161N19O27" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C90H161N19O27/c91-51-21-11-31-61(81(124)102-65(35-17-27-57-97-71(110)41-3-6-46-76(115)116)85(128)104-63(33-13-23-53-93)83(126)106-67(87(130)108-69(89(132)133)39-15-25-55-95)37-19-29-59-99-73(112)43-5-8-48-78(119)120)100-74(113)44-1-2-45-75(114)101-62(32-12-22-52-92)82(125)103-66(36-18-28-58-98-72(111)42-4-7-47-77(117)118)86(129)105-64(34-14-24-54-94)84(127)107-68(88(131)109-70(90(134)135)40-16-26-56-96)38-20-30-60-136-80(123)50-10-9-49-79(121)122/h61-70H,1-60,91-96H2,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H,102,124)(H,103,125)(H,104,128)(H,105,129)(H,106,126)(H,107,127)(H,108,130)(H,109,131)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,132,133)(H,134,135)/t61-,62-,63-,64?,65-,66-,67-,68-,69-,70-/m0/s1/f/h97-109,115,117,119,121,132,134H" RELATED InChI [ChEBI:] synonym: "InChIKey=NGSOHHINCLARKW-YTKVDPLFDK" RELATED InChIKey [ChEBI:] synonym: "N(2),N(2)'-(1,6-dioxohexane-1,6-diyl)bis[L-lysyl-N(6)-(5-carboxypentanoyl)-L-lysyl-L-lysyl-N(6)-(5-carboxypentanoyl)-L-lysyl-L-lysine]" EXACT IUPAC_NAME [IUPAC:] synonym: "NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" xref: CiteXplore:3611798 "PubMed citation" is_a: CHEBI:51953 ! polyamide relationship: has_part CHEBI:29967 ! L-lysine residue [Term] id: CHEBI:59044 name: N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexylammonium chloride def: "The ammonium salt formed from N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz)." [] synonym: "6-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetamido]hexan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Butaz-NH3(+)Cl(-)" RELATED [ChEBI:] synonym: "C23H29ClN4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H28N4O3.ClH/c24-15-9-1-2-10-16-25-21(28)17-20-22(29)26(18-11-5-3-6-12-18)27(23(20)30)19-13-7-4-8-14-19;/h3-8,11-14,20H,1-2,9-10,15-17,24H2,(H,25,28);1H/fC23H29N4O3.Cl/h24-25H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAVYOBVULWDEPJ-ZYGHMEBRCV" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:38312 ! pyrazolidines is_a: CHEBI:47704 ! ammonium salt [Term] id: CHEBI:59045 name: alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose def: "A cancer-associated, tetrasaccharide antigen comprising galactose, N-acetylglucosamine (Nag) and 2 fucose residues, which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the Nag residue is a key feature of its structure." [] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Fucalpha1-2Galbeta1-4(Fucalpha1-2)GlcNAc" RELATED [ChEBI:] synonym: "Fucalpha1-3(Fucalpha1-2Galbeta1-4)GclNAc" RELATED [ChEBI:] synonym: "InChI=1/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRHNADOZAAWYLV-KOJFWEQVDQ" RELATED InChIKey [ChEBI:] synonym: "Le(y)" RELATED [ChEBI:] synonym: "Lewis Y" RELATED [ChEBI:] synonym: "Lewis Y tetrasaccharide" RELATED [ChEBI:] xref: CiteXplore:7664109 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59046 name: N(6)-\{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylammonium chloride def: "The ammonium salt formed from N-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexanoic acid." [] synonym: "6-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanamido}hexan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Buto-NH3(+)Cl(-)" RELATED [ChEBI:] synonym: "C25H37ClN4O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H36N4O3.ClH/c1-2-3-18-25(32,23(30)27-20-13-5-4-12-19-26)24(31)29(22-16-10-7-11-17-22)28-21-14-8-6-9-15-21;/h6-11,14-17,28,32H,2-5,12-13,18-20,26H2,1H3,(H,27,30);1H/fC25H37N4O3.Cl/h26-27H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=GQHLSZVLBASHHH-JPOLYEJUCS" RELATED InChIKey [ChEBI:] xref: CiteXplore:3425858 "PubMed citation" is_a: CHEBI:35363 ! carbohydrazide is_a: CHEBI:35779 ! dicarboxylic acid diamide is_a: CHEBI:47704 ! ammonium salt [Term] id: CHEBI:59047 name: methyl 8-\{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}octanoate def: "The 8-(methoxycarbonyl)-1-octyl derivative of the Lewis Y polysaccharide." [] synonym: "C36H63NO21" RELATED FORMULA [ChEBI:] synonym: "COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)57-31-21(37-17(3)40)33(51-12-10-8-6-5-7-9-11-20(41)50-4)55-19(14-39)30(31)56-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1/f/h37H" RELATED InChI [ChEBI:] synonym: "InChIKey=GYEHUDFSLYCYMM-RDXQQVRPDC" RELATED InChIKey [ChEBI:] synonym: "methyl 8-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "nLe(y)" RELATED [ChEBI:] synonym: "nonoate methyl ester Lewis Y" RELATED [ChEBI:] xref: CiteXplore:7664109 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:59048 name: alpha-D-GalpNAc-(1->2)-alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Glcp-(1->3)-D-GalNAc-ol def: "An allergenic pentasaccharitol which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-1->2-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-GalNAc-ol" RELATED [ChEBI:] synonym: "C38H66N4O25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GalNAc(alpha1-2)Fuc(alpha1-3)[GalNAc(beta1-4)]GlcNAc(beta1-3)GalNAc-ol" RELATED [ChEBI:] synonym: "GalNAc(alpha1->2)Fuc(alpha1->3)[GalNAc(beta1->4)]GlcNAc(beta1->3)GalNAc-ol" RELATED [ChEBI:] synonym: "GalNAcbeta(1-4)[GalNAcalpha(1-2)Fucalpha(1-3)]GlcNAcbeta(1-3)GalNAc-ol" RELATED [ChEBI:] synonym: "GalNAcbeta(1->4)[GalNAcalpha(1->2)Fucalpha(1->3)]GlcNAcbeta(1->3)GalNAc-ol" RELATED [ChEBI:] synonym: "Gp-1beta-b6" RELATED [ChEBI:] synonym: "InChI=1/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)66-33-23(42-15(5)51)37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)63-20(10-47)32(33)65-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-/m0/s1/f/h39-42H" RELATED InChI [ChEBI:] synonym: "InChIKey=SBWVKIQIIRVDFC-IGIYFXHGDP" RELATED InChIKey [ChEBI:] xref: CiteXplore:2229011 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide relationship: has_role CHEBI:50904 ! allergenic agent [Term] id: CHEBI:59049 name: 2,3,6-trinitrophenol def: "Phenol substituted with nitro groups at both ortho-positions and at the meta-position." [] synonym: "2,3,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H3N3O7/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=UPOHJPYGIYINKG-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3149687 "Beilstein Registry Number" is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:15882 ! phenol [Term] id: CHEBI:59050 name: dimethyl sulfate alt_id: CHEBI:371544 def: "The dimethyl ester of sulfuric acid." [] synonym: "C2H6O4S" RELATED FORMULA [ChEBI:] synonym: "COS(=O)(=O)OC" RELATED SMILES [ChEBI:] synonym: "Dimethoxysulfone" RELATED [NIST Chemistry WebBook:] synonym: "Dimethyl monosulfate" RELATED [ChemIDplus:] synonym: "dimethyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl sulphate" RELATED [ChemIDplus:] synonym: "DMS" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VAYGXNSJCAHWJZ-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Sulfate dimethylique" RELATED [ChemIDplus:] synonym: "Sulfato de dimetilo" RELATED [ChemIDplus:] synonym: "Sulfuric acid dimethyl ester" RELATED [ChEMBL:] synonym: "Sulfuric acid, dimethyl ester" RELATED [SUBMITTER:] xref: Beilstein:635994 "Beilstein Registry Number" xref: ChEMBL:2299638 "PubMed citation" xref: ChemIDplus:77-78-1 "CAS Registry Number" xref: NIST Chemistry WebBook:77-78-1 "CAS Registry Number" is_a: CHEBI:29281 ! alkyl sulfate relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35705 ! immunosuppressive agent [Term] id: CHEBI:59051 name: diethyl pyrocarbonate alt_id: CHEBI:184419 alt_id: CHEBI:4525 def: "The diethyl ester of dicarbonic acid." [] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)OC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "Dicarbonic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "diethyl dicarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl oxydiformate" RELATED [NIST Chemistry WebBook:] synonym: "Diethyl pyrocarbonate" EXACT [KEGG COMPOUND:] synonym: "Diethyl pyrocarbonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl pyrocarbonate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=FFYPMLJYZAEMQB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Oxydiformic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Pyrocarbonate d'ethyle" RELATED [NIST Chemistry WebBook:] synonym: "Pyrocarbonic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Pyrokohlensaeure diaethyl ester" RELATED [NIST Chemistry WebBook:] xref: Beilstein:637031 "Beilstein Registry Number" xref: Gmelin:602268 "Gmelin Registry Number" xref: KEGG COMPOUND:1609-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C11592 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1609-47-8 "CAS Registry Number" is_a: CHEBI:36631 ! acyclic carboxylic anhydride relationship: has_functional_parent CHEBI:48501 ! dicarbonic acid [Term] id: CHEBI:59052 name: 1,1-dihydroxy-3-ethoxy-2-butanone def: "A butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position." [] synonym: "3-Ethoxy-1,1-dihydroxy-2-butanone" RELATED [ChemIDplus:] synonym: "3-ethoxy-1,1-dihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Ethoxy-alpha-ketobutyraldehyde" RELATED [ChemIDplus:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "CCOC(C)C(=O)C(O)O" RELATED SMILES [ChEBI:] synonym: "Chetossale" RELATED [ChemIDplus:] synonym: "InChI=1/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRCRRHNVYVFNTM-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "kethoxal" RELATED INN [SUBMITTER:] synonym: "ketoxalum" RELATED INN [ChemIDplus:] xref: Beilstein:8677948 "Beilstein Registry Number" xref: ChemIDplus:27762-78-3 "CAS Registry Number" xref: KEGG DRUG:27762-78-3 "CAS Registry Number" xref: KEGG DRUG:D04651 "KEGG DRUG" is_a: CHEBI:22951 ! butanone relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:59053 name: N-cyclohexyl-N'-(2-(4-morpholinyl)ethyl)carbodiimide def: "A carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents." [] synonym: "1-Cmec" RELATED [ChemIDplus:] synonym: "1-Cyclohexyl-3-(2-(4-morpholinyl)ethyl)carbodiimide" RELATED [ChemIDplus:] synonym: "C13H23N3O" RELATED FORMULA [ChEBI:] synonym: "C1CCC(CC1)N=C=NCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "CMCT" RELATED [SUBMITTER:] synonym: "InChI=1/C13H23N3O/c1-2-4-13(5-3-1)15-12-14-6-7-16-8-10-17-11-9-16/h13H,1-11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XNPOFXIBHOVFFH-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N-cyclohexyl-N'-(2-morpholin-4-ylethyl)methanediimine" RELATED [ChEBI:] synonym: "N-cyclohexyl-N'-[2-(morpholin-4-yl)ethyl]carbodiimide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:196522 "Beilstein Registry Number" xref: ChemIDplus:15580-20-8 "CAS Registry Number" is_a: CHEBI:38785 ! morpholines is_a: CHEBI:53091 ! carbodiimide relationship: has_role CHEBI:50684 ! cross-linking reagent [Term] id: CHEBI:59054 name: N-methylisatoic anhydride def: "A 3,1-benzoxazin-1,4-dione having an N-methyl substituent." [] synonym: "1-methyl-2H-3,1-benzoxazine-2,4(1H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-3,1-benzoxazine-2,4-dione" RELATED [ChEBI:] synonym: "C9H7NO3" RELATED FORMULA [ChEBI:] synonym: "Cn1c2ccccc2c(=O)oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KJMRWDHBVCNLTQ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Methyl-N-carboxyanthranilic anhydride" RELATED [ChemIDplus:] synonym: "N-Methyl IA" RELATED [ChemIDplus:] xref: Beilstein:383957 "Beilstein Registry Number" xref: ChemIDplus:10328-92-4 "CAS Registry Number" xref: NIST Chemistry WebBook:10328-92-4 "CAS Registry Number" is_a: CHEBI:46969 ! benzoxazine [Term] id: CHEBI:59055 name: (S)-1-(4-bromoacetamidobenzyl)EDTA def: "A tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration." [] synonym: "1-(para-Bromoacetamidobenzyl)edta" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-{[(2S)-3-{4-[(bromoacetyl)amino]phenyl}propane-1,2-diyl]dinitrilo}tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[[(2S)-1-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl] propan-2-yl]-(carboxymethyl)amino]acetic acid" RELATED [ChEBI:] synonym: "C19H24BrN3O9" RELATED FORMULA [ChEBI:] synonym: "Fe-BABE" RELATED [SUBMITTER:] synonym: "InChI=1/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-/m0/s1/f/h21,25,27,29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=VOQPQBGCWBEYEV-LCLRFTQGDA" RELATED InChIKey [ChEBI:] synonym: "N-4-(2,3-Bis(bis(carboxymethyl)amino)propyl)phenyl bromoacetamide" RELATED [ChemIDplus:] synonym: "OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:7236603 "Beilstein Registry Number" xref: ChemIDplus:81677-64-7 "CAS Registry Number" is_a: CHEBI:35742 ! tetracarboxylic acid is_a: CHEBI:50860 ! organic molecular entity relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:59056 name: EDTA methidiumpropylamide def: "A combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe." [] synonym: "[(carboxymethyl){2-[(carboxymethyl){2-[(3-{[4-(3,8-diamino-5-methylphenanthridinium-6-yl)phenyl]amino}propyl)amino]-2-oxoethyl}amino]ethyl}amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H39N7O7" RELATED FORMULA [ChEBI:] synonym: "C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H39N7O7/c1-38-28-16-23(35)6-10-26(28)25-9-5-22(34)15-27(25)33(38)21-3-7-24(8-4-21)36-11-2-12-37-29(41)17-39(18-30(42)43)13-14-40(19-31(44)45)20-32(46)47/h3-10,15-16H,2,11-14,17-20,34H2,1H3,(H6,35,36,37,41,42,43,44,45,46,47)/f/h36-37,42,44H,35H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PFGGLNMBUNROLG-BMVMHWELCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:51245 ! phenanthridines relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:59057 name: sulfachloropyridazine def: "A sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine." [] synonym: "4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide" RELATED [ChEBI:] synonym: "4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide" RELATED [ChEBI:] synonym: "C10H9ClN4O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=XOXHILFPRYWFOD-YAQRNVERCK" RELATED InChIKey [ChEBI:] synonym: "N1-(6-Chloro-3-pyridazinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)nn1" RELATED SMILES [ChEBI:] synonym: "sulfachlorpyridazine" RELATED INN [ChemIDplus:] synonym: "sulfachlorpyridazinum" RELATED INN [ChemIDplus:] synonym: "sulfacloropiridazina" RELATED INN [ChemIDplus:] synonym: "sulphachlorpyridazine" RELATED [ChemIDplus:] xref: Beilstein:261558 "Beilstein Registry Number" xref: ChemIDplus:80-32-0 "CAS Registry Number" xref: CiteXplore:3237218 "PubMed citation" xref: KEGG DRUG:D05948 "KEGG DRUG" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37921 ! pyridazines relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:59058 name: hexyl isocyanate def: "A hexane modified by a single isocyanato substituent, found to be immunogenic in guinea pigs." [] synonym: "1-Hexyl isocyanate" RELATED [ChemIDplus:] synonym: "1-isocyanatohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCN=C=O" RELATED SMILES [ChEBI:] synonym: "hexyl monoisocyanate" RELATED [ChEBI:] synonym: "hexylmonoisocyanate" RELATED [ChEBI:] synonym: "HMI" RELATED [ChEBI:] synonym: "InChI=1/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ANJPRQPHZGHVQB-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:1751836 "Beilstein Registry Number" xref: ChemIDplus:2525-62-4 "CAS Registry Number" xref: CiteXplore:3810654 "PubMed citation" xref: CiteXplore:6821040 "PubMed citation" xref: Gmelin:200966 "Gmelin Registry Number" is_a: CHEBI:53212 ! isocyanates relationship: has_role CHEBI:50846 ! immunomodulator [Term] id: CHEBI:59059 name: methyl isocyanate def: "Methane modified by a single isocyanato substituent." [] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "CN=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3NO/c1-3-2-4/h1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HAMGRBXTJNITHG-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Iso-cyanatomethane" RELATED [ChemIDplus:] synonym: "Isocyanate de methyle" RELATED [ChemIDplus:] synonym: "isocyanatomethane" RELATED [ChEBI:] synonym: "isocyanatomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl carbonimide" RELATED [ChemIDplus:] synonym: "Methyl isocyanide" RELATED [ChemIDplus:] synonym: "Methylcarbylamine" RELATED [ChemIDplus:] synonym: "MIC" RELATED [NIST Chemistry WebBook:] xref: Beilstein:605318 "Beilstein Registry Number" xref: ChemIDplus:624-83-9 "CAS Registry Number" xref: CiteXplore:19494520 "PubMed citation" xref: CiteXplore:3622432 "PubMed citation" xref: CiteXplore:6821040 "PubMed citation" xref: Gmelin:100500 "Gmelin Registry Number" xref: NIST Chemistry WebBook:624-83-9 "CAS Registry Number" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:59060 name: 6-methyleugenol def: "A derivative of eugenol with a methyl substituent at the 6-position." [] synonym: "2-hydroxy-3-methyl-5-allylanisole" RELATED [ChEBI:] synonym: "2-methoxy-4-allyl-6-methylphenol" RELATED [ChEBI:] synonym: "2-methoxy-6-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-6-methyl-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-6-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-allyl-6-methylguaiacol" RELATED [ChEBI:] synonym: "5-allyl-2-hydroxy-3-methylanisole" RELATED [ChEBI:] synonym: "6-methyl-eugenol" RELATED [ChEBI:] synonym: "allyl-methoxy-methyl phenol" RELATED [ChEBI:] synonym: "allylmethoxymethylphenol" RELATED [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CC=C)cc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HROZLGRKFUCIJJ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "methylallylguaiacol" RELATED [ChEBI:] synonym: "o-methoxy-o-methyl-p-allylphenol" RELATED [ChEBI:] xref: Beilstein:3253640 "Beilstein Registry Number" xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:4917 ! eugenol [Term] id: CHEBI:59061 name: N(2)-(2,4-dichlorophenyl)-N-(7-\{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide def: "A naphthalene-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position." [] synonym: "analogue 4" RELATED [ChEBI:] synonym: "C24H17Cl4N3O4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H17Cl4N3O4S/c25-14-3-7-20(18(27)9-14)29-12-23(32)30-22-6-2-13-1-5-16(11-17(13)24(22)33)36(34,35)31-21-8-4-15(26)10-19(21)28/h1-11,22,29,31H,12H2,(H,30,32)/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHWBWHBJEXGPNM-SREBMQDQCX" RELATED InChIKey [ChEBI:] synonym: "N(2)-(2,4-dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:9821381 "Beilstein Registry Number" xref: CiteXplore:15456243 "PubMed citation" is_a: CHEBI:25479 ! naphthalenone is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:59062 name: polymyxin def: "Polymyxins are antibiotics with a general structure consisting of a cyclic peptide with a long hydrophobic tail. They disrupt the structure of the bacterial cell membrane by interacting with its phospholipids. Polymyxins are produced by the Gram-positive bacterium Bacillus polymyxa and are selectively toxic for Gram-negative bacteria." [] synonym: "polymyxins" RELATED [ChEBI:] is_a: CHEBI:24533 ! heterodetic cyclic peptide is_a: CHEBI:46895 ! lipopeptide relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:59063 name: polymyxin B2 def: "A polymyxin having a 6-methylheptanoyl group at the amino terminus." [] synonym: "4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H96N16O13" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H96N16O13/c1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78/h7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1/f/h61-71H" RELATED InChI [ChEBI:] synonym: "InChIKey=SGPYLFWAQBAXCZ-OBFBJAOUDU" RELATED InChIKey [ChEBI:] xref: Beilstein:8185631 "Beilstein Registry Number" xref: CiteXplore:13058849 "PubMed citation" xref: KEGG COMPOUND:1404-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C11612 "KEGG COMPOUND" xref: KEGG DRUG:D08401 "KEGG DRUG" xref: LIPID MAPS:LMPK14000008 "LIPID MAPS instance" is_a: CHEBI:59062 ! polymyxin [Term] id: CHEBI:59064 name: colistin A def: "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus." [] synonym: "4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H100N16O13" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "Colistin A" EXACT [ChemIDplus:] synonym: "Colistin IV" RELATED [ChemIDplus:] synonym: "InChI=1/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1/f/h59-69H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDJYMJULXQKGMM-ITVARZSNDF" RELATED InChIKey [ChEBI:] synonym: "Polymixin E1" RELATED [ChemIDplus:] synonym: "Polymyxin E1" RELATED [ChemIDplus:] xref: Beilstein:8609559 "Beilstein Registry Number" xref: ChemIDplus:7722-44-3 "CAS Registry Number" xref: CiteXplore:13058849 "PubMed citation" xref: CiteXplore:1650428 "PubMed citation" xref: CiteXplore:16931410 "PubMed citation" xref: CiteXplore:18625681 "PubMed citation" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:59062 ! polymyxin [Term] id: CHEBI:59065 name: 3,3,5-trimethylcyclohexanol def: "Cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position." [] synonym: "3,3,5-trimethyl-1-cyclohexanol" RELATED [NIST Chemistry WebBook:] synonym: "3,3,5-trimethylcyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18O" RELATED FORMULA [ChEBI:] synonym: "CC1CC(O)CC(C)(C)C1" RELATED SMILES [ChEBI:] synonym: "dihydroisophorol" RELATED [ChemIDplus:] synonym: "homomenthol" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BRRVXFOKWJKTGG-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:2203314 "Beilstein Registry Number" xref: ChemIDplus:116-02-9 "CAS Registry Number" xref: NIST Chemistry WebBook:116-02-9 "CAS Registry Number" is_a: CHEBI:23480 ! cyclohexanols is_a: CHEBI:35681 ! secondary alcohol [Term] id: CHEBI:59066 name: oxolinate def: "Conjugate base of oxolinic acid." [] synonym: "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10NO5" RELATED FORMULA [ChEBI:] synonym: "CCn1cc(C([O-])=O)c(=O)c2cc3OCOc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1/fC13H10NO5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KYGZCKSPAKDVKC-OYIVALFFCR" RELATED InChIKey [ChEBI:] xref: Beilstein:3563086 "Beilstein Registry Number" is_a: CHEBI:38773 ! quinolinemonocarboxylate relationship: is_conjugate_base_of CHEBI:138856 ! oxolinic acid [Term] id: CHEBI:59067 name: penotonium bromide def: "A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component." [] synonym: "[Br-].CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C23H32BrNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H32NO2.BrH/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,22H,4-6,17-19H2,1-3H3;1H/q+1;/p-1/fC23H32NO2.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYNTWLNZQXOKPR-JGSCZBICCL" RELATED InChIKey [ChEBI:] synonym: "N-[2-(2,2-diphenylacetoxy)ethyl]-N,N-diethylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Penotonium-Br" RELATED [ChEBI:] xref: CiteXplore:1650428 "PubMed citation" is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:59068 ! penotonium cation [Term] id: CHEBI:59068 name: penotonium cation def: "A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component." [] synonym: "C23H32NO2" RELATED FORMULA [ChEBI:] synonym: "CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32NO2/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22H,4-6,17-19H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OVDHXXNKOQAGFQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N-[2-(2,2-diphenylacetoxy)ethyl]-N,N-diethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "penotonium ion" RELATED [ChEBI:] is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:59069 name: 2-cyanocinnamic acid def: "A cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring." [] synonym: "2-cyano-cinnamic acid" RELATED [ChEBI:] synonym: "3-(2-cyanophenyl)acrylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1ccccc1C#N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C10H7NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=HQVOPXGNHGTKOD-XWKXFZRBCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:2614689 "Beilstein Registry Number" xref: CiteXplore:1650428 "PubMed citation" is_a: CHEBI:23252 ! cinnamic acids relationship: is_conjugate_acid_of CHEBI:59070 ! 2-cyanocinnamate [Term] id: CHEBI:59070 name: 2-cyanocinnamate def: "Conjugate base of 2-cyanocinnamic acid." [] synonym: "2-cyanocinnamate anion" RELATED [ChEBI:] synonym: "3-(2-cyanophenyl)acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=Cc1ccccc1C#N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C10H6NO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/p-1/fC10H6NO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HQVOPXGNHGTKOD-OEOZVKLACG" RELATED InChIKey [ChEBI:] is_a: CHEBI:36091 ! cinnamates relationship: is_conjugate_base_of CHEBI:59069 ! 2-cyanocinnamic acid [Term] id: CHEBI:59071 name: homofenazine def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position." [] synonym: "2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1,4-diazepan-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28F3N3OS" RELATED FORMULA [ChEBI:] synonym: "Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepin-1-ethanol" RELATED [ChemIDplus:] synonym: "Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepine-1-ethanol" RELATED [ChemIDplus:] synonym: "Homofenazina" RELATED [ChemIDplus:] synonym: "homofenazine" RELATED INN [ChemIDplus:] synonym: "Homofenazinum" RELATED [ChemIDplus:] synonym: "InChI=1/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LOHNHQLZFYCAEQ-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] xref: Beilstein:632868 "Beilstein Registry Number" xref: ChemIDplus:3833-99-6 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:47918 ! diazepine relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug [Term] id: CHEBI:59072 name: 5-methyleugenol def: "A derivative of eugenol with a methyl substituent at the 5-position." [] synonym: "2-hydroxy-3-methyl-5-allylanisole" RELATED [ChEBI:] synonym: "2-methoxy-5-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-5-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-allyl-4-methylguaiacol" RELATED [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CC=C)c(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YRLAAFZPUZEKGQ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: Beilstein:8833504 "Beilstein Registry Number" xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:4917 ! eugenol [Term] id: CHEBI:59074 name: 3-methyleugenol def: "A derivative of eugenol carrying a methyl substituent at the 3-position." [] synonym: "2-hydroxy-6-methyl-5-allylanisole" RELATED [ChEBI:] synonym: "2-methoxy-3-methyl-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-3-methyl-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-methoxy-3-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)ccc(CC=C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4,6-7,12H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AJDXXCWZGWECKS-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "o-methoxy-m-methyl-p-allylphenol" RELATED [ChEBI:] xref: Beilstein:8833747 "Beilstein Registry Number" xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:4917 ! eugenol [Term] id: CHEBI:59075 name: 4-allyl-2-isopropoxyphenol def: "An analogue of eugenol in which an isopropoxy group replaces the methoxy group." [] synonym: "2-(1-methylethoxy)-4-(2-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "2-isopropoxy-4-allylphenol" RELATED [ChEBI:] synonym: "4-allyl-2-isopropoxy-phenol" RELATED [ChEBI:] synonym: "4-allyl-2-isopropoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Oc1cc(CC=C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4,6-9,13H,1,5H2,2-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ICVLUTHYXHYLPY-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:8832062 "Beilstein Registry Number" xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:18135 ! catechol [Term] id: CHEBI:59077 name: 6-methylisoeugenol def: "An isoeugenol derivative carrying a 6-methyl substituent." [] synonym: "2-methoxy-6-methyl-4-(1-propen-1-yl)phenol" RELATED [ChEBI:] synonym: "2-methoxy-6-methyl-4-(prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC)cc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4-7,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WNRFSDIWIBKOKJ-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:18224 ! isoeugenol [Term] id: CHEBI:59078 name: 5-methylisoeugenol def: "An isoeugenol derivative carrying a 5-methyl substituent." [] synonym: "2-methoxy-5-methyl-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC)c(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4-7,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ROPDJRAWLOUVFU-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:18224 ! isoeugenol [Term] id: CHEBI:59079 name: N-\{alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc}-L-Asn residue def: "A glycan residue involved in post-translational modification of proteins." [] synonym: "(Glc)1 (GlcNAc)2 (Man)8 (Asn)1" RELATED [KEGG GLYCAN:] synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:] synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] xref: SUBMITTER:G11960 "KEGG GLYCAN" is_a: CHEBI:18154 ! polysaccharide is_a: CHEBI:50860 ! organic molecular entity is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue [Term] id: CHEBI:59080 name: N-\{alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(Glc)1(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:] synonym: "C80H132N4O62" RELATED FORMULA [ChEBI:] synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] xref: SUBMITTER:G00010 "KEGG GLYCAN" is_a: CHEBI:18154 ! polysaccharide is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue [Term] id: CHEBI:59081 name: alpha-Gal-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "(Gal)1(Glc)1(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C107H182N2O72P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)70(135)85(53(33-120)167-96)170-95-56(108-41(7)121)69(134)86(52(32-119)166-95)171-103-84(149)90(175-106-94(77(142)64(129)48(28-115)164-106)179-107-93(76(141)63(128)49(29-116)165-107)178-102-83(148)88(66(131)51(31-118)161-102)173-101-82(147)87(65(130)50(30-117)160-101)172-98-78(143)71(136)58(123)43(23-110)157-98)68(133)55(169-103)34-154-97-81(146)89(174-105-92(75(140)62(127)47(27-114)163-105)177-100-80(145)73(138)60(125)45(25-112)159-100)67(132)54(168-97)35-155-104-91(74(139)61(126)46(26-113)162-104)176-99-79(144)72(137)59(124)44(24-111)158-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19+/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96-,97+,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-/m1/s1/f/h108-109,150,152H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOEZCRGFNRYRNO-AORYAZJZDH" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G04083 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:59082 name: N-\{alpha-Glc-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(Glc)2(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:] synonym: "C88H148N4O67" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "N-{alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] xref: SUBMITTER:G00171 "KEGG GLYCAN" is_a: CHEBI:18154 ! polysaccharide is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue [Term] id: CHEBI:59083 name: 3-methylisoeugenol def: "An isoeugenol derivative carrying a 3-methyl substituent." [] synonym: "2-methoxy-3-methyl-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-3-methyl-4-(prop-1-enyl)phenol" RELATED [ChEBI:] synonym: "3-methyl isoeugenol" RELATED [ChEBI:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "COc1c(O)ccc(C=CC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4-7,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHZIHDLTDXMWGF-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:18224 ! isoeugenol [Term] id: CHEBI:59084 name: N-\{alpha-Glc-(1->2)-alpha-Glc-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(Glc)3(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:] synonym: "C94H158N4O72" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "N-{alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] xref: SUBMITTER:G00009 "KEGG GLYCAN" is_a: CHEBI:18154 ! polysaccharide is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue [Term] id: CHEBI:59085 name: alpha-D-Man-(1->6)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)2(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "C48H84N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C53H92N2O27P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-74-83(69,70)82-84(71,72)81-51-39(55-33(8)60)43(64)48(36(25-58)77-51)79-50-38(54-32(7)59)42(63)49(35(24-57)76-50)80-53-47(68)45(66)41(62)37(78-53)26-73-52-46(67)44(65)40(61)34(23-56)75-52/h13,15,17,19,31,34-53,56-58,61-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,59)(H,55,60)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51?,52+,53+/m1/s1/f/h54-55,69,71H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICYFCNYPVWLQIE-YNRFRBJWDL" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G12702 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:59086 name: 2-isopropoxy-4-propenylphenol def: "An analogue of isoeugenol in which an isopropoxy group replaces the methoxy group." [] synonym: "2-(1-methylethoxy)-4-(1-propen-1-yl)-phenol" RELATED [ChEBI:] synonym: "2-isopropoxy-4-(1-prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Isopropoxy-4-(1-propen-1-yl)phenol" RELATED [ChEBI:] synonym: "2-isopropoxy-4-(prop-1-enyl)phenol" RELATED [ChEBI:] synonym: "C12H16O2" RELATED FORMULA [ChEBI:] synonym: "CC=Cc1ccc(O)c(OC(C)C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4-9,13H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PNFIZLXNKLSOAQ-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:18135 ! catechol [Term] id: CHEBI:59087 name: N-\{alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNac}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)5(Asn)1" RELATED [ChEBI:] synonym: "C50H82N4O37" RELATED FORMULA [ChEBI:] synonym: "N-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-DGlcNac}-L-Asn residue" RELATED [ChEBI:] xref: SUBMITTER:G00012 "KEGG GLYCAN" is_a: CHEBI:50699 ! oligosaccharide is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue [Term] id: CHEBI:59088 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)7(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:] synonym: "C78H134N2O52P2(C5H5)n" RELATED FORMULA [ChEBI:] synonym: "C83H142N2O52P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C83H142N2O52P2/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-18-35(5)19-12-20-36(6)21-22-119-138(114,115)137-139(116,117)136-76-49(85-38(8)95)58(104)68(46(30-93)127-76)129-75-48(84-37(7)94)57(103)69(45(29-92)126-75)130-80-67(113)71(132-82-74(63(109)54(100)42(26-89)124-82)135-83-73(62(108)53(99)43(27-90)125-83)134-79-65(111)60(106)51(97)40(24-87)122-79)56(102)47(128-80)31-118-77-66(112)70(55(101)44(28-91)120-77)131-81-72(61(107)52(98)41(25-88)123-81)133-78-64(110)59(105)50(96)39(23-86)121-78/h13,15,17,19,36,39-83,86-93,96-113H,9-12,14,16,18,20-31H2,1-8H3,(H,84,94)(H,85,95)(H,114,115)(H,116,117)/b33-15+,34-17+,35-19+/t36?,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80+,81-,82-,83-/m1/s1/f/h84-85,114,116H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWYYAJLOGRNTHW-XBDAMHAFDQ" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G10596 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:59089 name: N-\{alpha-Man-(1->4)-alpha-Man-(1->4)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->4)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)8(Asn)1" RELATED [KEGG GLYCAN:] synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:] synonym: "N-{alpha-D-Man-(1->4)-alpha-D-Man-(1->4)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->4)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] xref: SUBMITTER:G04485 "KEGG GLYCAN" is_a: CHEBI:18154 ! polysaccharide is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue [Term] id: CHEBI:59090 name: (GlcNAc)2 (Man)8 (Asn)1 beta isoform is_obsolete: true [Term] id: CHEBI:59091 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->3)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)8(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:] synonym: "C84H144N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:] synonym: "C89H152N2O57P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C89H152N2O57P2/c1-33(2)13-9-14-34(3)15-10-16-35(4)17-11-18-36(5)19-12-20-37(6)21-22-129-149(123,124)148-150(125,126)147-81-51(91-39(8)101)61(111)73(47(30-99)137-81)140-80-50(90-38(7)100)60(110)74(46(29-98)136-80)141-86-72(122)76(143-88-79(67(117)57(107)44(27-96)134-88)146-89-78(66(116)56(106)45(28-97)135-89)145-85-70(120)64(114)54(104)42(25-94)132-85)59(109)49(139-86)32-128-83-71(121)75(58(108)48(138-83)31-127-82-68(118)62(112)52(102)40(23-92)130-82)142-87-77(65(115)55(105)43(26-95)133-87)144-84-69(119)63(113)53(103)41(24-93)131-84/h13,15,17,19,37,40-89,92-99,102-122H,9-12,14,16,18,20-32H2,1-8H3,(H,90,100)(H,91,101)(H,123,124)(H,125,126)/b34-15+,35-17+,36-19+/t37?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81-,82+,83+,84-,85-,86+,87-,88-,89-/m1/s1/f/h90-91,123,125H" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLWXJDCXVHBGU-SQTNOPCGDD" RELATED InChIKey [ChEBI:] xref: SUBMITTER:G10597 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:59092 name: N-\{alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->2)]-alpha-Man-(1->3)]-beta-Man-(1->4)-beta-GlcnAc-(1->4)-beta-GlcNAc}-L-Asn residue def: "An N-glycan residue involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)9(Asn)1" RELATED [KEGG GLYCAN:] synonym: "C76H128N4O57" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "N-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcnAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [ChEBI:] xref: SUBMITTER:G01813 "KEGG GLYCAN" is_a: CHEBI:18154 ! polysaccharide is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue [Term] id: CHEBI:59093 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) def: "A dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins." [] synonym: "(GlcNAc)2(Man)9(PP-Dol)1" RELATED [KEGG GLYCAN:] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)" RELATED [ChEBI:] synonym: "C90H154N2O62P2(C5H5)n" RELATED FORMULA [ChEBI:] synonym: "C95H162N2O62P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C95H162N2O62P2/c1-34(2)13-9-14-35(3)15-10-16-36(4)17-11-18-37(5)19-12-20-38(6)21-22-138-160(132,133)159-161(134,135)158-86-53(97-40(8)108)64(119)77(49(31-106)147-86)150-85-52(96-39(7)107)63(118)78(48(30-105)146-85)151-91-76(131)80(153-94-84(71(126)60(115)46(28-103)144-94)157-95-83(70(125)59(114)47(29-104)145-95)156-90-74(129)67(122)56(111)43(25-100)141-90)62(117)51(149-91)32-136-87-75(130)79(152-93-82(69(124)58(113)45(27-102)143-93)155-89-73(128)66(121)55(110)42(24-99)140-89)61(116)50(148-87)33-137-92-81(68(123)57(112)44(26-101)142-92)154-88-72(127)65(120)54(109)41(23-98)139-88/h13,15,17,19,38,41-95,98-106,109-131H,9-12,14,16,18,20-33H2,1-8H3,(H,96,107)(H,97,108)(H,132,133)(H,134,135)/b35-15+,36-17+,37-19+/t38?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86-,87+,88-,89-,90-,91+,92+,93-,94-,95-/m1/s1/f/h96-97,132,134H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJWUBPJLKOKNEN-SPLVOXMIDC" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05868 "KEGG COMPOUND" xref: SUBMITTER:G00007 "KEGG GLYCAN" is_a: CHEBI:15926 ! dolichyl diphosphooligosaccharide [Term] id: CHEBI:59094 name: alpha-D-glucosyl-(1->2)-D-mannose def: "A D-glucosyl-D-mannose with the two components joined by an alpha-(1->2)-linkage" [] synonym: "2-O-alpha-D-glucopyranosyl-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-WFWZRYPHBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5482416 "Beilstein Registry Number" is_a: CHEBI:21010 ! D-glucosyl-D-mannose [Term] id: CHEBI:59095 name: alpha-D-galactosyl-(1->3)-D-galactosyl group def: "The glycosyl group formed from the disaccharide alpha-D-galactosyl-(1->3)-D-galactose." [] synonym: "3-O-alpha-D-galactopyranosyl-D-galactopyranosyl" RELATED [ChEBI:] synonym: "3-O-alpha-D-galactosyl-D-galactosyl" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] xref: CiteXplore:3290105 "PubMed citation" is_a: CHEBI:24164 ! galactosyl group relationship: has_role CHEBI:53000 ! epitope relationship: is_substituent_group_from CHEBI:53651 ! alpha-D-galactosyl-(1->3)-D-galactose [Term] id: CHEBI:59096 name: 3,5,6-trimethyleugenol def: "A derivative of eugenol with methyl substituents at ring positions 3, 5 and 6." [] synonym: "4-allyl-2-methoxy-3,5,6-trimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "COc1c(C)c(CC=C)c(C)c(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O2/c1-6-7-11-8(2)9(3)12(14)13(15-5)10(11)4/h6,14H,1,7H2,2-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RCZLUDBAJRRTKV-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: Beilstein:8839172 "Beilstein Registry Number" xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:4917 ! eugenol [Term] id: CHEBI:59097 name: tetrachlorophthalic anhydride def: "Phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions." [] synonym: "1,3-Dioxy-4,5,6,7-tetrachloroisobenzofuran" RELATED [ChemIDplus:] synonym: "4,5,6,7-Tetrachloro-1,3-isobenzofurandione" RELATED [ChemIDplus:] synonym: "4,5,6,7-tetrachloro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C8Cl4O3" RELATED FORMULA [ChEBI:] synonym: "Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl" RELATED SMILES [ChEBI:] synonym: "etrachlorophthalic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11" RELATED InChI [ChEBI:] synonym: "InChIKey=AUHHYELHRWCWEZ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Tetrathal" RELATED [ChemIDplus:] xref: Beilstein:211560 "Beilstein Registry Number" xref: ChemIDplus:117-08-8 "CAS Registry Number" xref: CiteXplore:3711550 "PubMed citation" xref: NIST Chemistry WebBook:117-08-8 "CAS Registry Number" is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride relationship: has_functional_parent CHEBI:36605 ! phthalic anhydride relationship: has_role CHEBI:50684 ! cross-linking reagent [Term] id: CHEBI:59098 name: 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione def: "A derivative of isocyanuric acid having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions." [] synonym: "(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate" RELATED [ChemIDplus:] synonym: "(2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanate)" RELATED [ChEBI:] synonym: "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trione" RELATED [ChemIDplus:] synonym: "C24H36N6O6" RELATED FORMULA [ChEBI:] synonym: "HDI-IC" RELATED [ChEBI:] synonym: "InChI=1/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KCZQSKKNAGZQSZ-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O" RELATED SMILES [ChEBI:] xref: Beilstein:5367504 "Beilstein Registry Number" xref: ChemIDplus:3779-63-3 "CAS Registry Number" xref: CiteXplore:11836021 "PubMed citation" xref: Patent:US4910332 "Patent" is_a: CHEBI:59160 ! triisocyanate relationship: has_functional_parent CHEBI:17696 ! isocyanuric acid [Term] id: CHEBI:59099 name: 1,2,3-triazines is_a: CHEBI:38102 ! triazines [Term] id: CHEBI:59100 name: 9,9,9,-trimethylisoeugenol def: "A derivative of isoeugenol with three methyl substituents at position 9." [] synonym: "4-[(1E)-3,3-dimethylbut-1-en-1-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1O)\\C=C\\C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O2/c1-13(2,3)8-7-10-5-6-11(14)12(9-10)15-4/h5-9,14H,1-4H3/b8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=HOVIWFSVMUOTIZ-BQYQJAHWBT" RELATED InChIKey [ChEBI:] xref: Beilstein:8832839 "Beilstein Registry Number" xref: CiteXplore:9084914 "PubMed citation" is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:28591 ! guaiacol [Term] id: CHEBI:59101 name: 1,3,5-tris(6-isocyanatohexyl)biuret def: "A derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions." [] synonym: "C23H38N6O5" RELATED FORMULA [ChEBI:] synonym: "HDI-BT" RELATED [ChEBI:] synonym: "hexamethylene diisocyanate biuret" RELATED [ChemIDplus:] synonym: "InChI=1/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)/f/h27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=QKOWXXDOHMJOMQ-VEORKLDJCJ" RELATED InChIKey [ChEBI:] synonym: "N,N',2-tris(6-isocyanatohexyl)-imidodicarbonic diamide" RELATED [ChEBI:] synonym: "N,N,N'-tris(6-isocyanatohexyl)dicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O" RELATED SMILES [ChEBI:] synonym: "Tris(6-isocyanatohexyl) biuret" RELATED [ChemIDplus:] synonym: "Tris(isocyanatohexyl)biuret" RELATED [ChemIDplus:] xref: Beilstein:2192715 "Beilstein Registry Number" xref: ChemIDplus:4035-89-6 "CAS Registry Number" xref: CiteXplore:11836021 "PubMed citation" is_a: CHEBI:59160 ! triisocyanate relationship: has_functional_parent CHEBI:18138 ! biuret [Term] id: CHEBI:59102 name: (7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene def: "The spirocyclic epoxide obtained by formal addition of a methylene group to the carbonyl moiety of 5-isopropenyl-2-methylcyclohex-2-en-3-one." [] synonym: "(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC=C(C)C2(CO2)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h4,10H,1,5-7H2,2-3H3/t10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXVYPQNECMQFAA-NFJWQWPMBU" RELATED InChIKey [ChEBI:] xref: Beilstein:4665231 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:15383 ! (4S)-limonene [Term] id: CHEBI:59103 name: (4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane def: "A bicyclic epoxide derived from (4S)-limonene." [] synonym: "(4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-5-isopropenyl-2-methyl-2,3-epoxycyclohexenone" RELATED [ChEBI:] synonym: "C11H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC2OC2(C)C(=C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16O/c1-7(2)9-5-8(3)11(4)10(6-9)12-11/h9-10H,1,3,5-6H2,2,4H3/t9-,10?,11?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FGTDBQOZSXDUKZ-WHXUTIOJBK" RELATED InChIKey [ChEBI:] xref: Beilstein:10428978 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:15383 ! (4S)-limonene [Term] id: CHEBI:59104 name: phenolic glycolipid-1 def: "A major surface molecule of the leprosy bacillus whose structure comprises a phenolic phthiocerol core linked to a unique trisaccharide (3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose) at one end and a mixture of long-chain mycocerosyl fatty acyl groups (depicted C(=O)R in the diagram) at the other end." [] synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H110O19R2" RELATED FORMULA [ChEBI:] synonym: "CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1)OC(C)=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "PGL-1" RELATED [ChEBI:] xref: CiteXplore:3292409 "PubMed citation" is_a: CHEBI:35371 ! lipooligosaccharide [Term] id: CHEBI:59105 name: acid--amino-acid ligase inhibitor def: "Any inhibitor of an acid--amino-acid ligase (EC 6.3.2.*)." [] synonym: "acid--amino-acid ligase inhibitors" RELATED [ChEBI:] synonym: "peptide synthase inhibitor" RELATED [ChEBI:] synonym: "peptide synthase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:59106 name: 5,6-dimethyl-3-pentadecylcatechol def: "Catechol substituted at positions 5 and 6 (3 and 4) with methyl groups and at position 6 (3) with a pentadecyl group." [] synonym: "3,4-dimethyl-6-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dimethyl-6-pentadecylcatechol" RELATED [ChEBI:] synonym: "5,6-di-Me-PDC" RELATED [ChEBI:] synonym: "C23H40O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19(2)20(3)22(24)23(21)25/h18,24-25H,4-17H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PICSKMJWWDBMPH-UHFFFAOYAT" RELATED InChIKey [ChEBI:] xref: CiteXplore:3742608 "PubMed citation" is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:59107 name: metalloendopeptidase inhibitor def: "An inhibitor of any metalloendopeptidase (EC 3.4.24.*)." [] synonym: "metalloendopeptidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:59108 name: N(4)-glycosylated L-asparagine residue def: "An L-asparagine residue having a glycosyl moiety attached to the side-chain amide nitrogen." [] synonym: "N(4)-glycosylated L-asparagine residues" RELATED [ChEBI:] is_a: CHEBI:33710 ! alpha-amino-acid residue [Term] id: CHEBI:59109 name: 4,5,6-trimethyl-3-pentadecylcatechol def: "Catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group." [] synonym: "3,4,5-trimethyl-6-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5-trimethyl-6-pentadecylcatechol" RELATED [ChEBI:] synonym: "4,5,6-tri-Me-PDC" RELATED [ChEBI:] synonym: "C24H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(3)19(2)21(4)23(25)24(22)26/h25-26H,5-18H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=LDSXBSAASMZCGN-UHFFFAOYAP" RELATED InChIKey [ChEBI:] xref: Beilstein:3062782 "Beilstein Registry Number" xref: ChemIDplus:16273-19-1 "CAS Registry Number" xref: CiteXplore:3742608 "PubMed citation" is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:59111 name: 3-pentadecylcatechol alt_id: CHEBI:103066 def: "Catechol substituted at position 3 with a pentadecyl group." [] synonym: "3-n-Pentadecylcatechol" RELATED [ChemIDplus:] synonym: "3-n-Pentadecylpyrocatechol" RELATED [ChemIDplus:] synonym: "3-Pentadecacatechol" RELATED [ChemIDplus:] synonym: "3-Pentadecyl-benzene-1,2-diol" RELATED [ChEMBL:] synonym: "3-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Pentadecylcatechol" EXACT [ChemIDplus:] synonym: "C21H36O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "Dihydrorhengol" RELATED [ChemIDplus:] synonym: "Hydroureshiol" RELATED [ChemIDplus:] synonym: "InChI=1/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQTMTQZSOJMZSF-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "PDC" RELATED [ChEBI:] synonym: "Tetrahydrourushiol" RELATED [ChemIDplus:] xref: Beilstein:1885390 "Beilstein Registry Number" xref: ChemIDplus:492-89-7 "CAS Registry Number" xref: CiteXplore:10651166 "PubMed citation" xref: CiteXplore:3742608 "PubMed citation" is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:59112 name: 3-heptadecylcatechol def: "Catechol substituted at position 3 with a heptadecyl group." [] synonym: "3-Heptadecyl-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3-heptadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-heptadecylpyrocatechol" RELATED [ChEBI:] synonym: "3-n-heptadecylcatechol" RELATED [ChEBI:] synonym: "3-n-heptadecylpyrocatechol" RELATED [ChEBI:] synonym: "C23H40O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "HDC" RELATED [ChEBI:] synonym: "InChI=1/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h17,19-20,24-25H,2-16,18H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DXRKLUVKXMAMOV-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2385701 "Beilstein Registry Number" xref: ChemIDplus:5862-27-1 "CAS Registry Number" xref: CiteXplore:3742608 "PubMed citation" is_a: CHEBI:33566 ! catechols [Term] id: CHEBI:59113 name: 3-heptadecylveratrole def: "Veratrole substituted at position 3 with a heptadecyl group." [] synonym: "1-heptadecyl-2,3-dimethoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-n-heptadecylveratrole" RELATED [ChEBI:] synonym: "C25H44O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCc1cccc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "HDV" RELATED [ChEBI:] synonym: "InChI=1/C25H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22-24(26-2)25(23)27-3/h19,21-22H,4-18,20H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AKIPZQOCJIZIPE-UHFFFAOYAA" RELATED InChIKey [ChEBI:] xref: Beilstein:3391554 "Beilstein Registry Number" is_a: CHEBI:51681 ! dimethoxybenzene relationship: has_functional_parent CHEBI:59114 ! veratrole [Term] id: CHEBI:59114 name: veratrole def: "ortho-Dimethoxylated benzene." [] synonym: "1,2-dimethoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dimethoxybenzol" RELATED [ChemIDplus:] synonym: "2-Methoxyanisole" RELATED [ChemIDplus:] synonym: "C8H10O2" RELATED FORMULA [ChEBI:] synonym: "Catechol dimethyl ether" RELATED [ChemIDplus:] synonym: "COc1ccccc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ABDKAPXRBAPSQN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "Methyl guaiacol" RELATED [NIST Chemistry WebBook:] synonym: "O,O-Dimethyl catechol" RELATED [ChemIDplus:] synonym: "o-Dimethoxybenzene" RELATED [ChEBI:] synonym: "Pyrocatechol dimethyl ether" RELATED [ChemIDplus:] xref: ChemIDplus:91-16-7 "CAS Registry Number" xref: CiteXplore:3742608 "PubMed citation" xref: NIST Chemistry WebBook:91-16-7 "CAS Registry Number" is_a: CHEBI:51681 ! dimethoxybenzene [Term] id: CHEBI:59115 name: clopenthixol def: "A thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry." [] synonym: "2-{4-[3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol" RELATED [ChemIDplus:] synonym: "[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "C22H25ClN2OS" RELATED FORMULA [ChEBI:] synonym: "Chlorpenthixol" RELATED [ChemIDplus:] synonym: "clopenthixolum" RELATED INN [ChemIDplus:] synonym: "clopentixol" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WFPIAZLQTJBIFN-UHFFFAOYAW" RELATED InChIKey [ChEBI:] xref: Beilstein:899403 "Beilstein Registry Number" xref: ChemIDplus:982-24-1 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:982-24-1 "CAS Registry Number" xref: KEGG DRUG:D02613 "KEGG DRUG" xref: Patent:BE585338 "Patent" xref: Patent:US3116291 "Patent" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:50930 ! thioxanthenes relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:59116 name: metofenazate def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position." [] synonym: "2-(4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate" RELATED [ChemIDplus:] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl 3,4,5-trimethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H36ClN3O5S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BAQLUVXNKOTTHU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Methophenazine" RELATED [ChemIDplus:] synonym: "metofenazate" RELATED INN [ChemIDplus:] synonym: "metofenazato" RELATED INN [ChemIDplus:] synonym: "metofenazatum" RELATED INN [ChemIDplus:] synonym: "metophenazate" RELATED [ChEBI:] xref: Beilstein:773134 "Beilstein Registry Number" xref: ChemIDplus:388-51-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:59117 name: pacatal def: "A phenothiazine derivative having an N-methylpiperidin-4-ylmethyl substituent at the N-10 position." [] synonym: "10-((1-Methyl-4-piperidyl)methyl)phenothiazine" RELATED [ChemIDplus:] synonym: "10-[(1-methylpiperidin-4-yl)methyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2S" RELATED FORMULA [ChEBI:] synonym: "CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2S/c1-20-12-10-15(11-13-20)14-21-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)21/h2-9,15H,10-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DLAKWHKNGHJWKA-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:1139633 "Beilstein Registry Number" xref: ChemIDplus:3772-71-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:59118 name: perazine def: "A phenothiazine derivative having a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." [] synonym: "10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H25N3S" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WEYVCQFUGFRXOM-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "N-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "N-Methyl-piperazinyl-N'-propyl-phenothiazin" RELATED [ChemIDplus:] synonym: "N-Methyl-piperazinylpropyl-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "Pernazine" RELATED [ChemIDplus:] xref: Beilstein:39009 "Beilstein Registry Number" xref: ChemIDplus:84-97-9 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:298041 "Gmelin Registry Number" xref: KEGG COMPOUND:84-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C16903 "KEGG COMPOUND" xref: NIST Chemistry WebBook:84-97-9 "CAS Registry Number" xref: Patent:GB780193 "Patent" is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:59119 name: thiopropazate def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at the N-10 position." [] synonym: "1-(2-Acetoxyethyl)-4-(3-(2-chloro-10-phenothiazinyl)propyl)piperazine" RELATED [ChemIDplus:] synonym: "10-(3-(1-(2-Acetoxyethyl)-4-piperazinyl)propyl)-2-chlorophenothiazine" RELATED [ChemIDplus:] synonym: "2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "2-Chloro-10-(3-(1-(2-acetoxyethyl)-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol acetate" RELATED [NIST Chemistry WebBook:] synonym: "C23H28ClN3O2S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AIUHRQHVWSUTGJ-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "N-(beta-Acetoxyethyl)-N'-(gamma-(2'-chloro-10'-phenothiazinyl)propyl)piperazine" RELATED [ChemIDplus:] synonym: "Thiopropazat" RELATED [ChemIDplus:] synonym: "thiopropazate" RELATED INN [KEGG DRUG:] synonym: "thiopropazatum" RELATED INN [ChemIDplus:] synonym: "tiopropazato" RELATED INN [ChemIDplus:] xref: Beilstein:1189527 "Beilstein Registry Number" xref: Beilstein:770207 "Beilstein Registry Number" xref: ChemIDplus:84-06-0 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG DRUG:D09216 "KEGG DRUG" xref: NIST Chemistry WebBook:84-06-0 "CAS Registry Number" xref: Patent:US2766235 "Patent" is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:59120 name: thioproperazine def: "A phenothiazine derivative having a dimethylaminosulfonyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." [] synonym: "(Thioproperazine)-2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine" RELATED [ChemIDplus:] synonym: "2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "C22H30N4O2S2" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VZYCZNZBPPHOFY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine-2-sulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine-2-sulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine-2-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Thioperazine" RELATED [DrugBank:] synonym: "Thioproperazin" RELATED [DrugBank:] synonym: "thioproperazine" RELATED INN [KEGG DRUG:] synonym: "thioproperazinum" RELATED INN [DrugBank:] synonym: "tioproferazina" RELATED INN [DrugBank:] synonym: "Tioproperazina" RELATED [ChemIDplus:] xref: Beilstein:633101 "Beilstein Registry Number" xref: ChemIDplus:316-81-4 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB01622 "DrugBank" xref: KEGG DRUG:D08585 "KEGG DRUG" xref: NIST Chemistry WebBook:316-81-4 "CAS Registry Number" xref: Patent:GB814512 "Patent" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug [Term] id: CHEBI:59121 name: iodobenzoic acid def: "A benzoic acid bearing at least one iodo substituent." [] synonym: "iodobenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:59122 name: 2-iodobenzoate def: "An iodobenzoate with a single iodo substituent placed at the 2-position." [] synonym: "2-iodobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccccc1I" RELATED SMILES [ChEBI:] synonym: "C7H4IO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4IO2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CJNZAXGUTKBIHP-LGLGVCQVCP" RELATED InChIKey [ChEBI:] xref: Beilstein:1869223 "Beilstein Registry Number" is_a: CHEBI:59123 ! iodobenzoate relationship: is_conjugate_base_of CHEBI:287979 ! 2-iodobenzoic acid [Term] id: CHEBI:59123 name: iodobenzoate def: "A benzoate carrying at least one iodo substituent." [] synonym: "iodobenzoates" RELATED [ChEBI:] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:59124 name: thiosalicylic acid def: "The 2-sulfanyl derivative of benzoic acid." [] synonym: "2-Carboxythiophenol" RELATED [ChemIDplus:] synonym: "2-Mercaptobenzoic acid" RELATED [ChemIDplus:] synonym: "2-sulfanylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Sulfanylbenzoic acid" RELATED [ChemIDplus:] synonym: "2-Thiosalicylic acid" RELATED [ChemIDplus:] synonym: "C7H6O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=NBOMNTLFRHMDEZ-FZOZFQFYCC" RELATED InChIKey [ChEBI:] synonym: "o-Benzoic acid thiol" RELATED [ChemIDplus:] synonym: "o-Carboxythiophenol" RELATED [ChemIDplus:] synonym: "o-Mercaptobenzoesaeure" RELATED [ChemIDplus:] synonym: "o-Mercaptobenzoic acid" RELATED [ChemIDplus:] synonym: "o-Sulfhydrylbenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-Thiosalicylic acid" RELATED [ChemIDplus:] synonym: "OC(=O)c1ccccc1S" RELATED SMILES [ChEBI:] synonym: "Thiophenol-2-carboxylic acid" RELATED [NIST Chemistry WebBook:] xref: Beilstein:508507 "Beilstein Registry Number" xref: ChemIDplus:147-93-3 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:3838 "Gmelin Registry Number" xref: KEGG DRUG:D08586 "KEGG DRUG" xref: NIST Chemistry WebBook:147-93-3 "CAS Registry Number" xref: Patent:DE189200 "Patent" xref: Patent:DE205450 "Patent" is_a: CHEBI:59126 ! sulfanylbenzoic acid relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic relationship: is_conjugate_acid_of CHEBI:59127 ! thiosalicylate(1-) [Term] id: CHEBI:59125 name: fosinopril(1-) def: "The anion formed by deprotonating fosinopril at the carboxyl proton." [] synonym: "(2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-prolinate" RELATED [ChEBI:] synonym: "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "C30H45NO7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30?,39?/m1/s1/fC30H45NO7P/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIDNLKIUORFRQP-PCMJSIMJDB" RELATED InChIKey [ChEBI:] xref: Beilstein:6835932 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:5163 ! fosinopril [Term] id: CHEBI:59126 name: sulfanylbenzoic acid def: "A benzoic acid carrying at least one sulfanyl substituent." [] synonym: "mercaptobenzoic acid" RELATED [ChEBI:] synonym: "mercaptobenzoic acids" RELATED [ChEBI:] synonym: "sulfanylbenzoic acids" RELATED [ChEBI:] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:59127 name: thiosalicylate(1-) def: "Conjugate base of thiosalicylic acid." [] synonym: "2-sulfanylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1ccccc1S" RELATED SMILES [ChEBI:] synonym: "C7H5O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/p-1/fC7H5O2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NBOMNTLFRHMDEZ-SMNALZHXCE" RELATED InChIKey [ChEBI:] synonym: "thiosalicylate" RELATED [ChEBI:] xref: Beilstein:4933280 "Beilstein Registry Number" xref: Gmelin:83032 "Gmelin Registry Number" is_a: CHEBI:22718 ! benzoates relationship: is_conjugate_base_of CHEBI:59124 ! thiosalicylic acid [Term] id: CHEBI:59128 name: O-methylsalicylate def: "Conjugate base of O-methylsalicylic acid." [] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ILUJQPXNXACGAN-QAWVUHKJCX" RELATED InChIKey [ChEBI:] xref: Beilstein:3905613 "Beilstein Registry Number" xref: Gmelin:329974 "Gmelin Registry Number" is_a: CHEBI:25236 ! methoxybenzoate relationship: is_conjugate_base_of CHEBI:421840 ! O-methylsalicylic acid [Term] id: CHEBI:59129 name: mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine def: "The N-[(p-azobenzenearsonic acid)-L-tyrosyl] derivative of phosphatidylethanolamine." [] synonym: "3-[(4-arsonophenyl)diazenyl]-N-(2-{[(2,3-diacyloxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ABA-Tyr-PE" RELATED [ChEBI:] synonym: "C24H32AsN4O13P" RELATED FORMULA [ChEBI:] synonym: "mono(p-azobenzenearsonic acid)tyrosylphosphatidylethanolamine" RELATED [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: CiteXplore:1138864 "PubMed citation" is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:59130 name: mono(p-azobenzenearsonic acid)-L-tyrosylglycerophosphorylethanolamine def: "The deacylated homologue of mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine." [] synonym: "3-[(4-arsonophenyl)diazenyl]-N-(2-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)-L-tyrosinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ABA-Tyr-GPE" RELATED [ChEBI:] synonym: "C20H28AsN4O11P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H28AsN4O11P/c22-17(20(29)23-7-8-35-37(33,34)36-12-16(27)11-26)9-13-1-6-19(28)18(10-13)25-24-15-4-2-14(3-5-15)21(30,31)32/h1-6,10,16-17,26-28H,7-9,11-12,22H2,(H,23,29)(H,33,34)(H2,30,31,32)/t16?,17-/m0/s1/f/h23,30-31,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJBPUZKNKNBRJN-PGLBJOTIDV" RELATED InChIKey [ChEBI:] synonym: "mono(p-azobenzenearsonic acid)tyrosylglycerophosphorylethanolamine" RELATED [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO" RELATED SMILES [ChEBI:] xref: CiteXplore:1138864 "PubMed citation" is_a: CHEBI:36314 ! glycerophosphoethanolamine [Term] id: CHEBI:59131 name: 5-chlorosalicylate def: "Conjugate base of 5-chlorosalicylic acid." [] synonym: "C7H4ClO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1/fC7H4ClO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NKBASRXWGAGQDP-KKLXZNAKCH" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(Cl)cc1C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:3608526 "Beilstein Registry Number" xref: Gmelin:482088 "Gmelin Registry Number" is_a: CHEBI:23133 ! chlorobenzoate is_a: CHEBI:24675 ! hydroxybenzoate relationship: is_conjugate_base_of CHEBI:420128 ! 5-chlorosalicylic acid [Term] id: CHEBI:59132 name: antigen def: "Any substance that stimulates an immune response in the body, such as through antibody production or by presentation to a T-cell receptor after binding to a major histocompability complex (MHC)." [] synonym: "antigens" RELATED [ChEBI:] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:59135 name: 4-isocyanato-4'-methyldiphenylmethane def: "Diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other." [] synonym: "1-isocyanato-4-(4-methylbenzyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13NO" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(Cc2ccc(cc2)N=C=O)cc1" RELATED SMILES [ChEBI:] synonym: "IMDM" RELATED [ChEBI:] synonym: "InChI=1/C15H13NO/c1-12-2-4-13(5-3-12)10-14-6-8-15(9-7-14)16-11-17/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UZOVYGYOLBIAJR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] xref: CiteXplore:3810654 "PubMed citation" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:59136 name: 1-isocyanatomethyl-1,3,3-trimethylcyclohexane def: "1,1,3,3-Tetramethylcyclohexane in which one of the methyl groups carries a isocyanato substituent." [] synonym: "1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19NO" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCCC(C)(CN=C=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO/c1-10(2)5-4-6-11(3,7-10)8-12-9-13/h4-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=TZBAIMGBDFXZMO-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: CiteXplore:3810654 "PubMed citation" is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:59137 name: (8xi)-cinchonan def: "Cinchonan or its (8S)-epimer." [] synonym: "(8xi)-cinchonan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "C=C[C@H]1C[N@@]2CC[C@H]1CC2Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJOYVQIDSNLHC-GIIGEWEBBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:59138 name: (8S)-cinchonan def: "The (8S)-epimer of cinchonan." [] synonym: "(8alpha)-cinchonan" EXACT IUPAC_NAME [IUPAC:] synonym: "(8S)-cinchonan" EXACT [ChEBI:] synonym: "4-((1S,2S,4S,5R)-5-vinyl-1-azabicyclo[2.2.2]oct-2-ylmethyl)quinoline" RELATED [ChEBI:] synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFJOYVQIDSNLHC-ZOBUZTSGBL" RELATED InChIKey [ChEBI:] xref: Beilstein:88419 "Beilstein Registry Number" is_a: CHEBI:59137 ! (8xi)-cinchonan [Term] id: CHEBI:59139 name: gibberellin carboxylic acid anion def: "Conjugate base of a gibberellin monocarboxylic acid." [] synonym: "gibberellin monocarboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_acid_of CHEBI:38305 ! gibberellin monocarboxylic acid [Term] id: CHEBI:59140 name: precorrin carboxylic acid anion def: "An anionic compound arising from deprotonation of one or more of the carboxyl groups in a precorrin derivative." [] synonym: "precorrin carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:59141 name: phanquone def: "The 5,6-diketo derivative of 4,7-phenanthroline." [] synonym: "4,7-Phenanthrolene-5,6-quinone" RELATED [ChemIDplus:] synonym: "4,7-Phenanthroline-5,6-dione" RELATED [ChEBI:] synonym: "4,7-phenanthroline-5,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6N2O2" RELATED FORMULA [ChEBI:] synonym: "Enthohex" RELATED [ChemIDplus:] synonym: "Entobex" RELATED [ChemIDplus:] synonym: "fanquinona" RELATED INN [ChemIDplus:] synonym: "InChI=1/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=VLPADTBFADIFKG-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "O=C1C(=O)c2ncccc2-c2cccnc12" RELATED SMILES [ChEBI:] synonym: "Phanchinonum" RELATED [ChemIDplus:] synonym: "Phanquinone" RELATED [ChemIDplus:] synonym: "phanquinonum" RELATED INN [ChemIDplus:] xref: Beilstein:160657 "Beilstein Registry Number" xref: ChemIDplus:84-12-8 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: Gmelin:365810 "Gmelin Registry Number" is_a: CHEBI:36141 ! quinone relationship: has_parent_hydride CHEBI:36419 ! 4,7-phenanthroline [Term] id: CHEBI:59142 name: 3-chloromethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a chloromethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(chloromethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11ClO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CCl)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11ClO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QLVKYJOAQOPROP-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:59144 name: 3-bromomethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "3-(bromomethyl)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11BrO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CBr)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11BrO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HUROMRVYVGXTOD-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:59145 name: 3-mesyloxymethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(C)(=O)=O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5S/c1-8(2)4-6(7(9)13-8)5-12-14(3,10)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JISQVVRQGZOKPJ-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:25223 ! methanesulfonate ester [Term] id: CHEBI:59146 name: 3-tosyloxymethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KPFZKOVGENAVRB-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:38094 ! arenesulfonate ester [Term] id: CHEBI:59147 name: 3-(4-methoxybenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-methoxybenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18O6S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WLMYUNFAKDPFPM-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:38094 ! arenesulfonate ester [Term] id: CHEBI:59148 name: 3-(benzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (benzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WJKVLVWWXMKMBD-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:38094 ! arenesulfonate ester [Term] id: CHEBI:59149 name: 3-(4-chlorobenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-chlorobenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15ClO5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDBZILYPRPDNTH-UHFFFAOYAL" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:38094 ! arenesulfonate ester [Term] id: CHEBI:59150 name: 3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a (4-nitrobenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-nitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15NO7S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H15NO7S/c1-13(2)7-9(12(15)21-13)8-20-22(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CIWYMYLIHUQJMN-UHFFFAOYAF" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:38094 ! arenesulfonate ester [Term] id: CHEBI:59151 name: 3-thiocyanatomethyl-5,5-dimethylbutyrolactone def: "A butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position." [] synonym: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl thiocyanate" RELATED [ChEBI:] synonym: "C8H11NO2S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(CSC#N)C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO2S/c1-8(2)3-6(4-12-5-9)7(10)11-8/h6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BRZWOCZJEJQMDT-UHFFFAOYAN" RELATED InChIKey [ChEBI:] xref: CiteXplore:8075361 "PubMed citation" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:26955 ! thiocyanates [Term] id: CHEBI:59152 name: flucloxacilloyl group def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of flucloxacillin." [] synonym: "(2R,4S)-2-[(R)-carbonyl({[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C20H21ClFN3O5S" RELATED FORMULA [ChEBI:] synonym: "flucloxacilloyl" RELATED [ChEBI:] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:5098 ! flucloxacillin [Term] id: CHEBI:59153 name: (4R,7R)-7-isopropenyl-4-methyl-1-oxaspiro[2,5]octane def: "A spirocyclic epoxide arising from epoxidation of (1R,4R)-1-methyl-2-methylene-4-isopropenylcyclohexane" [] synonym: "(4R,7R)-4-methyl-7-(prop-1-en-2-yl)-1-oxaspiro[2.5]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](CC11CO1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h9-10H,1,4-7H2,2-3H3/t9-,10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FCBPYFAIZAUFEI-DIOIDXFWBS" RELATED InChIKey [ChEBI:] xref: Beilstein:10429487 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:25826 ! p-menthane [Term] id: CHEBI:59154 name: (1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane def: "An alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively." [] synonym: "(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](CC1=C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDQMVMFTWPZPJD-MWLCHTKSBO" RELATED InChIKey [ChEBI:] xref: Beilstein:10429285 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:33654 ! alicyclic compound relationship: has_parent_hydride CHEBI:25826 ! p-menthane [Term] id: CHEBI:59155 name: 6-isopropyl-1-oxaspiro[2.5]octane def: "A spirocyclic epoxide derived from p-menthane." [] synonym: "6-isopropyl-1-oxaspiro[2.5]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC2(CC1)CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8(2)9-3-5-10(6-4-9)7-11-10/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UCARVWSQGFDWGS-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:10424419 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:25186 ! p-menthane monoterpenoid is_a: CHEBI:32955 ! epoxide [Term] id: CHEBI:59156 name: 4-isopropyl-1-methylenecyclohexane def: "A monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position." [] synonym: "1(7)-P-menthene" RELATED [NIST Chemistry WebBook:] synonym: "1-(1-methylethyl)-4-methylenecyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1-isopropyl-4-methylenecyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "4-methylene-1-(propan-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(=C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h8,10H,3-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CEWQMRMCIKPUIK-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:1920805 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" xref: Gmelin:405792 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1124-24-9 "CAS Registry Number" is_a: CHEBI:35187 ! monoterpene relationship: has_parent_hydride CHEBI:25826 ! p-menthane [Term] id: CHEBI:59157 name: (+)-trans-2-menthene def: "A chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively." [] synonym: "(+)-2-p-menthene" RELATED [ChEBI:] synonym: "(3S,6R)-3-isopropyl-6-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H](C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WHNGPXQYYRWQAS-UWVGGRQHBS" RELATED InChIKey [ChEBI:] xref: Beilstein:2037958 "Beilstein Registry Number" xref: ChEBI:5113-93-9 "CAS Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:33643 ! cycloalkene is_a: CHEBI:35187 ! monoterpene relationship: has_parent_hydride CHEBI:25826 ! p-menthane [Term] id: CHEBI:59158 name: poly(L-lysine) hydrobromide def: "The hydrobromide salt of poly(L-lysine)." [] synonym: "(C6H14N2O2)n.(BrH)n" RELATED FORMULA [ChEBI:] synonym: "L-Lysine, homopolymer, hydrobromide" RELATED [ChemIDplus:] synonym: "PLL49" RELATED [ChEBI:] synonym: "Poly-L-lysine hydrobromide" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:25988-63-0 "CAS Registry Number" xref: CiteXplore:10930630 "PubMed citation" xref: NIST Chemistry WebBook:25988-63-0 "CAS Registry Number" is_a: CHEBI:48367 ! hydrobromide relationship: has_functional_parent CHEBI:53412 ! poly(L-lysine) [Term] id: CHEBI:59159 name: beta-terpinene def: "One of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source." [] synonym: "4-methylidene-1-(propan-2-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CCC(=C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SCWPFSIZUZUCCE-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "p-Mentha-1(7),3-diene" RELATED [ChemIDplus:] xref: Beilstein:1850801 "Beilstein Registry Number" xref: ChemIDplus:99-84-3 "CAS Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:35187 ! monoterpene [Term] id: CHEBI:59160 name: triisocyanate is_a: CHEBI:53212 ! isocyanates [Term] id: CHEBI:59161 name: (Z)-2-methyl-6-methyleneoct-4-ene def: "An acyclic monoterpene resulting from fission of the C-4-C-5 bond in alpha-terpinene." [] synonym: "(4Z)-2-methyl-6-methylideneoct-4-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CCC(=C)\\C=C/CC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-5-10(4)8-6-7-9(2)3/h6,8-9H,4-5,7H2,1-3H3/b8-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=SSYBWXAZYSPBMF-VURMDHGXBT" RELATED InChIKey [ChEBI:] xref: Beilstein:5238025 "Beilstein Registry Number" xref: CiteXplore:16780354 "PubMed citation" is_a: CHEBI:35187 ! monoterpene [Term] id: CHEBI:59163 name: biomarker def: "A substance used as an indicator of a biological state." [] synonym: "biological marker" RELATED [ChEBI:] is_a: CHEBI:47867 ! indicator [Term] id: CHEBI:59164 name: balsalazide disodium def: "The dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis." [] synonym: "balsalazide sodium" RELATED [ChEBI:] synonym: "bisalazide sodique" RELATED [ChEBI:] synonym: "bisalazine disodium" RELATED [ChEBI:] synonym: "C17H17N3Na2O8" RELATED FORMULA [ChEBI:] synonym: "disodium 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoate dihydrate" RELATED [ChEBI:] synonym: "disodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 5-[4-(2-carboxyethylcarbamoyl)phenylazo]salicylate" RELATED [ChEBI:] synonym: "disodium balsalazide" RELATED [KEGG DRUG:] synonym: "InChI=1/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/q;2*+1;;/p-2/b20-19+;;;;/fC17H13N3O6.2Na.2H2O/h18H;;;;/q-2;2m;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XDCNKOBSQURQOZ-LVZMQGORDI" RELATED InChIKey [ChEBI:] synonym: "natrii balsalazidum" RELATED [ChEBI:] synonym: "O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "sodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate hydrate (2:1:2)" RELATED [IUPAC:] xref: Beilstein:8245993 "Beilstein Registry Number" xref: ChemIDplus:150399-21-6 "CAS Registry Number" xref: DrugBank:DB01014 "DrugBank" xref: KEGG DRUG:150399-21-6 "CAS Registry Number" xref: KEGG DRUG:D02715 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:38700 ! organic sodium salt relationship: has_functional_parent CHEBI:267413 ! balsalazide relationship: has_part CHEBI:59165 ! balsalazide(2-) relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: has_role CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:59165 name: balsalazide(2-) def: "The dianion of balsalazide." [] synonym: "5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "balsalazide dianion" RELATED [ChEBI:] synonym: "C17H13N3O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+/fC17H13N3O6/h18H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=IPOKCKJONYRRHP-LFKAOFLODT" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:8233491 "Beilstein Registry Number" is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:267413 ! balsalazide [Term] id: CHEBI:59167 name: bambuterol hydrochloride def: "The hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline." [] synonym: "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterol HCl" RELATED [ChemIDplus:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:9451479 "Beilstein Registry Number" xref: ChemIDplus:81732-46-9 "CAS Registry Number" xref: DrugBank:DB01408 "DrugBank" xref: KEGG DRUG:81732-46-9 "CAS Registry Number" xref: KEGG DRUG:D07489 "KEGG DRUG" xref: Patent:US6075048 "Patent" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25990 ! phenylethanolamines is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:553827 ! bambuterol relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:59168 name: nonaethylene glycol monomethyl ether synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VVHAVLIDQNWEKF-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:46792 ! hydroxypolyether relationship: has_functional_parent CHEBI:39784 ! nonaethylene glycol [Term] id: CHEBI:59169 name: benzphetamine hydrochloride def: "The hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity." [] synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "(2S)-N-benzyl-1-phenylpropan-2-amine hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-N-benzyl-1-phenylpropan-2-aminium chloride" RELATED [IUPAC:] synonym: "[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "benzphetamine HCl" RELATED [ChemIDplus:] synonym: "C17H22ClN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H/t15-;/m0./s1/fC17H22N.Cl/h18H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANFSNXAXVLRZCG-ZFNSASGNDT" RELATED InChIKey [ChEBI:] xref: Beilstein:3917155 "Beilstein Registry Number" xref: ChemIDplus:5411-22-3 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3044 ! benzphetamine relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:50507 ! appetite depressant relationship: has_role CHEBI:51039 ! dopamine uptake inhibitors [Term] id: CHEBI:59170 name: betazole def: "Pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function." [] synonym: "1H-pyrazole-3-ethanamine" RELATED [ChEBI:] synonym: "2-(1H-pyrazol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1H-pyrazol-5-yl)ethanamine" RELATED [IUPAC:] synonym: "2-(3-pyrazolyl)ethylamine" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)pyrazole" RELATED [ChemIDplus:] synonym: "3-(beta-aminoethyl)pyrazole" RELATED [ChEBI:] synonym: "ametazole" RELATED [DrugBank:] synonym: "betazol" RELATED INN [ChemIDplus:] synonym: "betazole" RELATED INN [ChemIDplus:] synonym: "betazolum" RELATED INN [ChemIDplus:] synonym: "C5H9N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXDFEQONERDKSS-QDQILVOLCQ" RELATED InChIKey [ChEBI:] synonym: "NCCc1cc[nH]n1" RELATED SMILES [ChEBI:] xref: Beilstein:2013 "Beilstein Registry Number" xref: ChemIDplus:105-20-4 "CAS Registry Number" xref: DrugBank:DB00272 "DrugBank" xref: NIST Chemistry WebBook:105-20-4 "CAS Registry Number" xref: Patent:US2785177 "Patent" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:32877 ! primary amine relationship: has_role CHEBI:33295 ! diagnostic agent relationship: has_role CHEBI:35678 ! histamine agonist relationship: has_role CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:59171 name: biperiden hydrochloride def: "The hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease." [] synonym: "1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidine hydrochloride" RELATED [ChEBI:] synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidinium chloride" RELATED [IUPAC:] synonym: "1-bicycloheptenyl-1-phenyl-3-piperidinopropanol-1 hydrochloride" RELATED [ChemIDplus:] synonym: "[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "biperiden HCl" RELATED [ChemIDplus:] synonym: "C21H30ClNO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H/fC21H30NO.Cl/h22H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDNLAULGBSQZMP-PYPDHDIQCS" RELATED InChIKey [ChEBI:] xref: Beilstein:8366991 "Beilstein Registry Number" xref: ChemIDplus:1235-82-1 "CAS Registry Number" xref: DrugBank:DB00810 "DrugBank" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3112 ! biperiden relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50370 ! parasympatholytic [Term] id: CHEBI:59172 name: alpha-Gal epitope def: "A trisaccharide antigen comprising one N-glucosamine and two galactose residues, linked as shown; found in all animals apart from Old World primates and humans. The main xenoantigen hampering the success of clinical xenotransplantation." [] synonym: "alpha-D-Gal(1->3)-beta-D-Gal(1->4)-D-GlcNAc-yl group" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3) beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->3) beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl group" RELATED [ChEBI:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp-NAc-yl group" RELATED [ChEBI:] synonym: "alpha-galactosyl epitope" RELATED [ChEBI:] xref: CiteXplore:14687940 "PubMed citation" xref: CiteXplore:16266320 "PubMed citation" is_a: CHEBI:24272 ! glucosaminyl group relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59173 name: bivalirudin def: "A synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant." [] synonym: "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid" RELATED [DrugBank:] synonym: "bivalirudin" RELATED INN [ChemIDplus:] synonym: "bivalirudina" RELATED [ChEBI:] synonym: "bivalirudine" RELATED [ChEBI:] synonym: "bivalirudinum" RELATED [ChEBI:] synonym: "C98H138N24O33" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "D-phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1/f/h101,103-119,130,132,134,136,138,154H,100,102H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRCOABEOLEUMC-SAKGPMQLDP" RELATED InChIKey [ChEBI:] xref: Beilstein:12004535 "Beilstein Registry Number" xref: ChemIDplus:128270-60-0 "CAS Registry Number" xref: DrugBank:DB00006 "DrugBank" xref: Patent:WO9102750 "Patent" is_a: CHEBI:15841 ! polypeptide relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:5924 ! serine endopeptidase inhibitor [Term] id: CHEBI:59174 name: hapten def: "Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals." [] synonym: "haptens" RELATED [ChEBI:] xref: CiteXplore:17875790 "PubMed citation" xref: CiteXplore:17986299 "PubMed citation" xref: CiteXplore:19101624 "PubMed citation" xref: CiteXplore:291959 "PubMed citation" xref: CiteXplore:3782019 "PubMed citation" is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:59175 name: bromfenac(1-) def: "The anion formed by deprotonating bromfenac at the carboxyl proton." [] synonym: "2-amino-3-(4-bromobenzoyl)benzeneacetate" RELATED [ChEBI:] synonym: "[2-amino-3-(4-bromobenzoyl)phenyl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11BrNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1/fC15H11BrNO3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBPLOVFIXSTCRZ-VZLGDPEFCH" RELATED InChIKey [ChEBI:] synonym: "Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:5977197 "Beilstein Registry Number" is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:37141 ! organobromine compound relationship: is_conjugate_base_of CHEBI:240107 ! bromfenac [Term] id: CHEBI:59176 name: bromfenac sodium salt sesquihydrate def: "The sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction." [] synonym: "bromfenac monosodium salt sesquihydrate" RELATED [ChEBI:] synonym: "bromfenac sodium" RELATED [KEGG DRUG:] synonym: "bromfenac sodium hydrate" RELATED [KEGG DRUG:] synonym: "C30H28Br2N2Na2O9" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2/f2C15H11BrNO3.2Na.3H2O/q2*-1;2m;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=PPOSVVJOVKVBPW-YJDCADCOCJ" RELATED InChIKey [ChEBI:] synonym: "O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate" RELATED [ChemIDplus:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [ChEBI:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [IUPAC:] synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate--water (2/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium [2-amino-3-(p-bromobenzoyl)phenyl]acetate sesquihydrate" RELATED [ChEBI:] xref: ChemIDplus:120638-55-3 "CAS Registry Number" xref: DrugBank:DB00963 "DrugBank" xref: KEGG DRUG:D03163 "KEGG DRUG" is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:35505 ! hydrate is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:48975 ! substituted aniline relationship: has_part CHEBI:59175 ! bromfenac(1-) relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic [Term] id: CHEBI:59177 name: bromazine def: "The 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies." [] synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "bromodiphenhydramine" RELATED [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:2057153 "Beilstein Registry Number" xref: ChemIDplus:118-23-0 "CAS Registry Number" xref: DrugBank:DB01237 "DrugBank" xref: NIST Chemistry WebBook:118-23-0 "CAS Registry Number" xref: Patent:US2527963 "Patent" is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:50996 ! tertiary amino compound relationship: has_part CHEBI:59178 ! bromazine hydrochloride relationship: has_role CHEBI:33281 ! antimicrobial agent relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:59178 name: bromazine hydrochloride def: "The hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies." [] synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine hydrochloride" RELATED [ChEBI:] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride (1:1)" RELATED [IUPAC:] synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "bromazine HCl" RELATED [ChEBI:] synonym: "bromodiphenhydramine HCl" RELATED [ChemIDplus:] synonym: "bromodiphenhydramine hydrochloride" RELATED [ChemIDplus:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/fC17H21BrNO.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-KGCFZWJWCN" RELATED InChIKey [ChEBI:] xref: Beilstein:3754363 "Beilstein Registry Number" xref: ChemIDplus:1808-12-4 "CAS Registry Number" xref: DrugBank:DB01237 "DrugBank" xref: KEGG DRUG:D03166 "KEGG DRUG" xref: NIST Chemistry WebBook:1808-12-4 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:37141 ! organobromine compound relationship: has_role CHEBI:33281 ! antimicrobial agent relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:59179 name: (R)-bambuterol def: "The (R)-enantiomer of bambuterol." [] synonym: "(R)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:] synonym: "(R)-terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:] synonym: "(R)-terbutaline bisdimethylcarbamate" RELATED [ChEBI:] synonym: "5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterol" RELATED INN [ChemIDplus:] synonym: "bambuterolum" RELATED INN [ChemIDplus:] synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANZXOIAKUNOVQU-HNNXBMFYBV" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01408 "DrugBank" is_a: CHEBI:553827 ! bambuterol relationship: is_enantiomer_of CHEBI:59180 ! (S)-bambuterol [Term] id: CHEBI:59180 name: (S)-bambuterol def: "The (S)-enantiomer of bambuterol." [] synonym: "(S)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" RELATED [ChemIDplus:] synonym: "(S)-terbutaline bis(dimethylcarbamate)" RELATED [ChEBI:] synonym: "(S)-terbutaline bisdimethylcarbamate" RELATED [ChEBI:] synonym: "5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bambuterol" RELATED INN [ChemIDplus:] synonym: "bambuterolum" RELATED INN [ChemIDplus:] synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ANZXOIAKUNOVQU-OAHLLOKOBE" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01408 "DrugBank" is_a: CHEBI:553827 ! bambuterol relationship: is_enantiomer_of CHEBI:59179 ! (R)-bambuterol [Term] id: CHEBI:59182 name: (R)-bambuterol hydrochloride def: "The hydrochloride salt of (R)-bambuterol." [] synonym: "(R)-bambuterol HCl" RELATED [ChEBI:] synonym: "(R)-terbutaline bis(dimethylcarbamate) hydrochloride" RELATED [ChEBI:] synonym: "(R)-terbutaline bisdimethylcarbamate hydrochloride" RELATED [ChEBI:] synonym: "5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-RSAXXLAABL" RELATED InChIKey [ChEBI:] is_a: CHEBI:59167 ! bambuterol hydrochloride relationship: is_enantiomer_of CHEBI:59183 ! (S)-bambuterol hydrochloride [Term] id: CHEBI:59183 name: (S)-bambuterol hydrochloride def: "The hydrochloride salt of (S)-bambuterol." [] synonym: "(S)-bambuterol HCl" RELATED [ChEBI:] synonym: "(S)-terbutaline bis(dimethylcarbamate) hydrochloride" RELATED [ChEBI:] synonym: "(S)-terbutaline bisdimethylcarbamate hydrochloride" RELATED [ChEBI:] synonym: "5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30ClN3O5" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBARATORRVNNQM-XFULWGLBBY" RELATED InChIKey [ChEBI:] is_a: CHEBI:59167 ! bambuterol hydrochloride relationship: is_enantiomer_of CHEBI:59182 ! (R)-bambuterol hydrochloride [Term] id: CHEBI:59184 name: (R)-bevantolol def: "The (R)-enantiomer of bevantolol." [] synonym: "(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChEBI:] synonym: "(R)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChEBI:] synonym: "(R)-1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "(R)-1-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "bevantolol" RELATED INN [ChemIDplus:] synonym: "bevantololum" RELATED INN [ChemIDplus:] synonym: "C20H27NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCNC[C@@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLAFSUPPDYFEO-QGZVFWFLBJ" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01295 "DrugBank" is_a: CHEBI:238698 ! bevantolol relationship: is_enantiomer_of CHEBI:59185 ! (S)-bevantolol [Term] id: CHEBI:59185 name: (S)-bevantolol def: "The (S)-enantiomer of bevantolol." [] synonym: "(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol" RELATED [ChEBI:] synonym: "(S)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" RELATED [ChEBI:] synonym: "(S)-1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "(S)-1-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol" RELATED [ChEBI:] synonym: "bevantolol" RELATED INN [ChemIDplus:] synonym: "bevantololum" RELATED INN [ChemIDplus:] synonym: "C20H27NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXLAFSUPPDYFEO-KRWDZBQOBU" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01295 "DrugBank" is_a: CHEBI:238698 ! bevantolol relationship: is_enantiomer_of CHEBI:59184 ! (R)-bevantolol [Term] id: CHEBI:59186 name: (R)-bevantolol hydrochloride def: "The hydrochloride salt of (R)-bevantolol." [] synonym: "(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(R)-bevantolol HCl" RELATED [ChEBI:] synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m1./s1/fC20H28NO4.Cl/h21H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-VWYVVBLIDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:31282 ! bevantolol hydrochloride relationship: is_enantiomer_of CHEBI:59187 ! (S)-bevantolol hydrochloride [Term] id: CHEBI:59187 name: (S)-bevantolol hydrochloride def: "The hydrochloride salt of (S)-bevantolol." [] synonym: "(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(S)-bevantolol HCl" RELATED [ChEBI:] synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m0./s1/fC20H28NO4.Cl/h21H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FJTKCFSPYUMXJB-RUQQUVQADO" RELATED InChIKey [ChEBI:] is_a: CHEBI:31282 ! bevantolol hydrochloride relationship: is_enantiomer_of CHEBI:59186 ! (R)-bevantolol hydrochloride [Term] id: CHEBI:59188 name: (R)-bitolterol def: "The (R)-enantiomer of bitolterol." [] synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "bitolterol" RELATED INN [ChemIDplus:] synonym: "bitolterolum" RELATED INN [ChemIDplus:] synonym: "C28H31NO5" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZGVEKPRDOIXJY-QHCPKHFHBD" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00901 "DrugBank" is_a: CHEBI:3133 ! bitolterol relationship: is_enantiomer_of CHEBI:59189 ! (S)-bitolterol [Term] id: CHEBI:59189 name: (S)-bitolterol def: "The (S)-enantiomer of bitolterol." [] synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)" RELATED [ChEBI:] synonym: "bitolterol" RELATED INN [ChemIDplus:] synonym: "bitolterolum" RELATED INN [ChemIDplus:] synonym: "C28H31NO5" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)CNC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FZGVEKPRDOIXJY-HSZRJFAPBC" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00901 "DrugBank" is_a: CHEBI:3133 ! bitolterol relationship: is_enantiomer_of CHEBI:59188 ! (R)-bitolterol [Term] id: CHEBI:59190 name: (R)-bitolterol mesylate def: "The methanesulfonate salt of (R)-bitolterol." [] synonym: "(R)-bitolterol mesilat" RELATED [ChEBI:] synonym: "(R)-bitolterol mesilate" RELATED [ChEBI:] synonym: "(R)-bitolterol methanesulfonate salt" RELATED [ChEBI:] synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:] synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m0./s1/fC28H32NO5.CH3O3S/h29H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HODFCFXCOMKRCG-FKIHFURYDK" RELATED InChIKey [ChEBI:] synonym: "N-[(2R)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:] xref: DrugBank:DB00901 "DrugBank" is_a: CHEBI:3134 ! bitolterol mesylate relationship: is_enantiomer_of CHEBI:59191 ! (S)-bitolterol mesylate [Term] id: CHEBI:59191 name: (S)-bitolterol mesylate def: "The methanesulfonate salt of (S)-bitolterol." [] synonym: "(S)-bitolterol mesilat" RELATED [ChEBI:] synonym: "(S)-bitolterol mesilate" RELATED [ChEBI:] synonym: "(S)-bitolterol methanesulfonate salt" RELATED [ChEBI:] synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" RELATED [ChEBI:] synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H35NO8S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m1./s1/fC28H32NO5.CH3O3S/h29H;/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HODFCFXCOMKRCG-ZOTULAIFDC" RELATED InChIKey [ChEBI:] synonym: "N-[(2S)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate" RELATED [IUPAC:] xref: DrugBank:DB00901 "DrugBank" is_a: CHEBI:3134 ! bitolterol mesylate relationship: is_enantiomer_of CHEBI:59190 ! (R)-bitolterol mesylate [Term] id: CHEBI:59193 name: alpha,beta-didehydrotryptophan zwitterion def: "Zwitterionic imine tautomer of alpha,beta-didehydrotryptophan." [] synonym: "2-iminio-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C11H10N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=LKYWXXAVLLVJAS-XWKXFZRBCB" RELATED InChIKey [ChEBI:] is_a: CHEBI:23591 ! dehydroamino acid is_a: CHEBI:27164 ! tryptophan derivative is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:15802 ! alpha,beta-didehydrotryptophan [Term] id: CHEBI:59194 name: 2-imino-3-(7-chloroindol-3-yl)propanoate def: "Zwitterionic imine tautomer of 7-chloro-alpha,beta-didehydrotryptophan." [] synonym: "3-(7-chloro-1H-indol-3-yl)-2-iminiopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "C11H9ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RZLZHCIMBPNTHP-NDKGDYFDCV" RELATED InChIKey [ChEBI:] is_a: CHEBI:23591 ! dehydroamino acid is_a: CHEBI:27164 ! tryptophan derivative is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:59195 ! 7-chloro-alpha,beta-didehydrotryptophan [Term] id: CHEBI:59195 name: 7-chloro-alpha,beta-didehydrotryptophan def: "The alpha,beta-didehydro derivative of 7-chlorotryptophan." [] synonym: "(2Z)-2-amino-3-(7-chloro-1H-indol-3-yl)acrylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H9ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-5,14H,13H2,(H,15,16)/b9-4-/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=WPILHRVTMVNLNE-UCXBQVJMDE" RELATED InChIKey [ChEBI:] synonym: "N\\C(=C/c1c[nH]c2c(Cl)cccc12)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:23591 ! dehydroamino acid is_a: CHEBI:27164 ! tryptophan derivative relationship: is_tautomer_of CHEBI:59194 ! 2-imino-3-(7-chloroindol-3-yl)propanoate [Term] id: CHEBI:59196 name: dichlorochromopyrrolic acid def: "A pyrrole-2,5-dicarboxylic acid having 7-chloroindol-3-yl groups at the 3- and 4-positions." [] synonym: "3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H13Cl2N3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/f/h28,30H" RELATED InChI [ChEBI:] synonym: "InChIKey=OAMCCJASDLMTOO-XYULLFFJCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] xref: Beilstein:9452627 "Beilstein Registry Number" is_a: CHEBI:24828 ! indoles is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:59197 ! pyrroledicarboxylic acid relationship: is_conjugate_acid_of CHEBI:59198 ! dichlorochromopyrrolate [Term] id: CHEBI:59197 name: pyrroledicarboxylic acid def: "A pyrrole compound having two carboxy substituents at any position on the ring." [] synonym: "pyrroledicarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:59198 name: dichlorochromopyrrolate def: "Dicarboxylate anion of dichlorochromopyrrolic acid." [] synonym: "3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "C22H11Cl2N3O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2/fC22H11Cl2N3O4/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OAMCCJASDLMTOO-KTBHNQOVCO" RELATED InChIKey [ChEBI:] is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:59196 ! dichlorochromopyrrolic acid [Term] id: CHEBI:59199 name: calcium acetate monohydrate def: "The monohydrate of calcium acetate." [] synonym: "C4H8CaO5" RELATED FORMULA [ChEBI:] synonym: "Ca(OAc)2.H2O" RELATED [ChEBI:] synonym: "calcium acetate" RELATED [KEGG DRUG:] synonym: "calcium acetate hydrate (1:2:1)" RELATED [IUPAC:] synonym: "calcium acetate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium diacetate monohydrate" RELATED [ChEBI:] synonym: "InChI=1/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2/f2C2H3O2.Ca.H2O/q2*-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=XQKKWWCELHKGKB-CGSMYOIBCC" RELATED InChIKey [ChEBI:] synonym: "O.[Ca++].CC([O-])=O.CC([O-])=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:5743-26-0 "CAS Registry Number" xref: DrugBank:DB00258 "DrugBank" xref: Gmelin:44753 "Gmelin Registry Number" xref: KEGG DRUG:D02257 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:3310 ! calcium acetate relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:59200 name: (2xi)-D-gluco-heptonate def: "The carboxylate anion of (2xi)-D-gluco-heptonic acid." [] synonym: "(2xi)-D-gluco-heptonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2xi)-D-glycero-D-gulo-heptonate" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-gulo-heptonate(1-)" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-ido-heptonate" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-ido-heptonate(1-)" RELATED [ChEBI:] synonym: "(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate" RELATED [IUPAC:] synonym: "C7H13O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6?/m1/s1/fC7H13O8/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=KWMLJOLKUYYJFJ-AELRUPKCDT" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:59201 ! (2xi)-D-gluco-heptonic acid [Term] id: CHEBI:59201 name: (2xi)-D-gluco-heptonic acid def: "An unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid." [] synonym: "(2xi)-D-gluco-heptonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2xi)-D-glycero-D-gulo-heptonic acid" RELATED [ChEBI:] synonym: "(2xi)-D-glycero-D-ido-heptonic acid" RELATED [ChEBI:] synonym: "C7H14O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=KWMLJOLKUYYJFJ-QRRVTDMGDJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33720 ! carbohydrate acid relationship: is_conjugate_acid_of CHEBI:59200 ! (2xi)-D-gluco-heptonate [Term] id: CHEBI:59204 name: carbetocin def: "Oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus." [] synonym: "1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin" RELATED [ChEBI:] synonym: "1-butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin" RELATED [ChemIDplus:] synonym: "1-{[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "C45H69N11O12S" RELATED FORMULA [ChEBI:] synonym: "carbetocin" RELATED INN [ChemIDplus:] synonym: "carbetocino" RELATED INN [ChemIDplus:] synonym: "carbetocinum" RELATED INN [ChemIDplus:] synonym: "deamino-2-O-methyltyrosine-1-carbaoxytocin" RELATED [ChEBI:] synonym: "InChI=1/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1/f/h49-55H,46-48H2" RELATED InChI [ChEBI:] synonym: "InChIKey=NSTRIRCPWQHTIA-DXMFCDMBDK" RELATED InChIKey [ChEBI:] xref: Beilstein:9985308 "Beilstein Registry Number" xref: ChemIDplus:37025-55-1 "CAS Registry Number" xref: DrugBank:DB01282 "DrugBank" xref: KEGG DRUG:37025-55-1 "CAS Registry Number" xref: KEGG DRUG:D07229 "KEGG DRUG" xref: Patent:DE2732175 "Patent" is_a: CHEBI:24533 ! heterodetic cyclic peptide relationship: has_role CHEBI:36063 ! oxytocic [Term] id: CHEBI:59205 name: carboprost(1-) def: "The anion formed by deprotonating carboprost at the carboxyl proton." [] synonym: "(15S)-15-methyl-PGF2alpha anion" RELATED [ChEBI:] synonym: "(15S)-15-methyl-PGF2alpha(1-)" RELATED [ChEBI:] synonym: "(15S)-15-methylprostaglandin F2alpha anion" RELATED [ChEBI:] synonym: "(15S)-15-methylprostaglandin F2alpha(1-)" RELATED [ChEBI:] synonym: "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "15(S)-15-methyl-PGF2alpha anion" RELATED [ChEBI:] synonym: "15(S)-15-methyl-PGF2alpha(1-)" RELATED [ChEBI:] synonym: "15(S)-15-methylprostaglandin F2alpha anion" RELATED [ChEBI:] synonym: "15(S)-15-methylprostaglandin F2alpha(1-)" RELATED [ChEBI:] synonym: "C21H35O5" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1/fC21H35O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLJKPYFALUEJCK-VKXKNXRKDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:3403 ! carboprost [Term] id: CHEBI:59206 name: (R)-carprofen def: "A carprofen that has formula C15H12ClNO2." [] synonym: "(-)-carprofen" RELATED [ChEBI:] synonym: "(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-carprofen" RELATED [ChEBI:] synonym: "(R)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEBI:] synonym: "(R)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEBI:] synonym: "(R)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChEBI:] synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:] synonym: "carprofen" RELATED INN [ChemIDplus:] synonym: "carprofene" RELATED INN [ChemIDplus:] synonym: "carprofeno" RELATED INN [ChemIDplus:] synonym: "carprofenum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m1/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=PUXBGTOOZJQSKH-NTVGFZNBDG" RELATED InChIKey [ChEBI:] xref: Beilstein:6571974 "Beilstein Registry Number" xref: DrugBank:DB00821 "DrugBank" is_a: CHEBI:364453 ! carprofen relationship: is_enantiomer_of CHEBI:59207 ! (S)-carprofen [Term] id: CHEBI:59207 name: (S)-carprofen def: "A carprofen that has formula C15H12ClNO2." [] synonym: "(+)-carprofen" RELATED [ChEBI:] synonym: "(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-carprofen" RELATED [ChEBI:] synonym: "(S)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" RELATED [ChEBI:] synonym: "(S)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid" RELATED [ChEBI:] synonym: "(S)-6-chloro-alpha-methylcarbazole-2-acetic acid" RELATED [ChEBI:] synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" RELATED SMILES [ChEBI:] synonym: "carprofen" RELATED INN [ChemIDplus:] synonym: "carprofene" RELATED INN [ChemIDplus:] synonym: "carprofeno" RELATED INN [ChemIDplus:] synonym: "carprofenum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=PUXBGTOOZJQSKH-BTEJMFAIDL" RELATED InChIKey [ChEBI:] xref: Beilstein:6571973 "Beilstein Registry Number" xref: DrugBank:DB00821 "DrugBank" is_a: CHEBI:364453 ! carprofen relationship: is_enantiomer_of CHEBI:59206 ! (R)-carprofen [Term] id: CHEBI:59208 name: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc def: "A branched pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage." [] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C37H62N2O29" RELATED FORMULA [ChEBI:] synonym: "G(M1)-Oligosaccharide" RELATED [ChemIDplus:] synonym: "GM1 carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,37-/m0/s1/f/h38-39,58H" RELATED InChI [ChEBI:] synonym: "InChIKey=NSWYGIPOSHIRHB-UOZFBQFHDB" RELATED InChIKey [ChEBI:] synonym: "O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-(O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-4))-O-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranose" RELATED [ChemIDplus:] xref: Beilstein:8754288 "Beilstein Registry Number" xref: ChemIDplus:85373-04-2 "CAS Registry Number" xref: CiteXplore:12183547 "PubMed citation" xref: KEGG GLYCAN:G10360 "KEGG GLYCAN" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:59209 name: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc def: "A branched hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage." [] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)2" RELATED [KEGG GLYCAN:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C48H79N3O37" RELATED FORMULA [ChEBI:] synonym: "GD1a carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,85-37(23)26(65)17(63)6-52)87-39-29(68)20(9-55)80-43(32(39)71)84-36-25(51-14(3)60)42(79-19(8-54)28(36)67)83-35-22(11-57)81-44(82-34-21(10-56)78-41(73)31(70)30(34)69)33(72)40(35)88-48(46(76)77)5-16(62)24(50-13(2)59)38(86-48)27(66)18(64)7-53/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,47-,48-/m0/s1/f/h49-51,74,76H" RELATED InChI [ChEBI:] synonym: "InChIKey=JTEVUKRIOKYPOS-WHDRZVPADJ" RELATED InChIKey [ChEBI:] xref: CiteXplore:12183547 "PubMed citation" xref: KEGG GLYCAN:G02213 "KEGG GLYCAN" is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:59210 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc def: "A linear tetrasaccharide consisting of two sialyl, one galactose and one glucose residue." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C34H56N2O27" RELATED FORMULA [ChEBI:] synonym: "GD3 carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-,33+,34-/m0/s1/f/h35-36,53,55H" RELATED InChI [ChEBI:] synonym: "InChIKey=IESOVNOGVZBLMG-KLZAPWJLDD" RELATED InChIKey [ChEBI:] xref: Beilstein:5326295 "Beilstein Registry Number" xref: CiteXplore:12183547 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:59211 name: cefotiam hexetil ester def: "The 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam." [] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "C27H37N9O7S3" RELATED FORMULA [ChEBI:] synonym: "cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester" RELATED [ChEBI:] synonym: "cefotiam hexetil" RELATED [ChemIDplus:] synonym: "InChI=1/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1/f/h30H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VVFDMWZLBPUKTD-QIAGSSJGDV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:95761-91-4 "CAS Registry Number" is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:355510 ! cefotiam relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:59212 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "A branched eight-membered oligosaccharide consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end." [] synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)4" RELATED [KEGG GLYCAN:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "C70H113N5O53" RELATED FORMULA [ChEBI:] synonym: "GQ1b carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C70H113N5O53/c1-18(84)71-35-23(89)6-67(63(106)107,123-53(35)40(95)27(93)10-76)121-31(14-80)44(99)55-37(73-20(3)86)25(91)8-69(125-55,65(110)111)127-57-43(98)30(13-79)116-61(48(57)103)120-52-39(75-22(5)88)60(115-29(12-78)42(52)97)119-51-34(17-83)117-62(118-50-33(16-82)114-59(105)47(102)46(50)101)49(104)58(51)128-70(66(112)113)9-26(92)38(74-21(4)87)56(126-70)45(100)32(15-81)122-68(64(108)109)7-24(90)36(72-19(2)85)54(124-68)41(96)28(94)11-77/h23-62,76-83,89-105H,6-17H2,1-5H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-,61-,62-,67+,68+,69-,70-/m0/s1/f/h71-75,106,108,110,112H" RELATED InChI [ChEBI:] synonym: "InChIKey=OSJKIOJNKRDAKQ-BHHBGJHPDA" RELATED InChIKey [ChEBI:] xref: CiteXplore:12183547 "PubMed citation" xref: KEGG GLYCAN:G03932 "KEGG GLYCAN" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:59213 name: cefpiramide def: "A third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity." [] synonym: "(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C25H24N8O7S2" RELATED FORMULA [ChEBI:] synonym: "cefpiramide" RELATED INN [ChemIDplus:] synonym: "cefpiramido" RELATED INN [ChemIDplus:] synonym: "cefpiramidum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1/f/h27-28,35,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=PWAUCHMQEXVFJR-LEOXTWCWDG" RELATED InChIKey [ChEBI:] xref: Beilstein:8179314 "Beilstein Registry Number" xref: ChemIDplus:70797-11-4 "CAS Registry Number" xref: DrugBank:DB00430 "DrugBank" xref: KEGG DRUG:D03428 "KEGG DRUG" xref: Patent:BE833063 "Patent" xref: Patent:US4156724 "Patent" xref: Patent:US4160087 "Patent" is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:33575 ! carboxylic acid relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:59214 ! cefpiramide(1-) [Term] id: CHEBI:59214 name: cefpiramide(1-) def: "The anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide." [] synonym: "(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C25H23N8O7S2" RELATED FORMULA [ChEBI:] synonym: "cefpiramide anion" RELATED [ChemIDplus:] synonym: "InChI=1/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/t17-,18-,23-/m1/s1/fC25H23N8O7S2/h27-28,35H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWAUCHMQEXVFJR-AULLFCQYDA" RELATED InChIKey [ChEBI:] is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:59213 ! cefpiramide [Term] id: CHEBI:59215 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "A branched heptasaccharide consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "C59H96N4O45" RELATED FORMULA [ChEBI:] synonym: "GT1a carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)6-58(106-47,55(92)93)107-48-36(83)25(11-67)98-52(40(48)87)102-44-32(63-18(4)74)51(97-24(10-66)35(44)82)101-43-28(14-70)99-53(100-42-27(13-69)96-50(89)39(86)38(42)85)41(88)49(43)108-59(56(94)95)7-20(76)30(61-16(2)72)46(105-59)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1/f/h60-63,90,92,94H" RELATED InChI [ChEBI:] synonym: "InChIKey=NQOVJZWEOYBBET-OCNJTORTDC" RELATED InChIKey [ChEBI:] xref: CiteXplore:17130419 "PubMed citation" is_a: CHEBI:53463 ! heptasaccharide [Term] id: CHEBI:59216 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc def: "A tetrasaccharide consisting of D-galactose-, D-N-acetylgalactosamine-, D-galactose- and D-glucose residues in a linear sequence." [] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C26H45NO21" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO" RELATED SMILES [ChEBI:] synonym: "GA1 carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C26H45NO21/c1-6(32)27-11-22(48-25-18(39)14(35)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)46-21-10(5-31)45-26(19(40)16(21)37)47-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=HCXIEPLIUZXCMD-XYMYADOIDH" RELATED InChIKey [ChEBI:] xref: Beilstein:5721191 "Beilstein Registry Number" xref: CiteXplore:11854201 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:59217 name: cephapirin(1-) def: "The anion of cephapirin obtained by removal of a proton form the carboxylic acid group." [] synonym: "(6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate" RELATED [ChEBI:] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(pyrid-4-ylthioacetamido)cephalosporanate" RELATED [ChEBI:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H16N3O6S2" RELATED FORMULA [ChEBI:] synonym: "cephapirin anion" RELATED [ChEBI:] synonym: "InChI=1/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1/fC17H16N3O6S2/h19H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UQLLWWBDSUHNEB-AKSFWMGODW" RELATED InChIKey [ChEBI:] xref: Beilstein:4894074 "Beilstein Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:554446 ! cephapirin [Term] id: CHEBI:59218 name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "The carbohydrate portion of ganglioside GD2." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "C42H69N3O32" RELATED FORMULA [ChEBI:] synonym: "GD2 carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-33(21)24(57)16(56)6-46)74-18(8-48)26(59)34-22(44-12(2)52)15(55)5-42(76-34,40(67)68)77-35-30(63)38(72-31-19(9-49)69-36(64)29(62)28(31)61)71-20(10-50)32(35)73-37-23(45-13(3)53)27(60)25(58)17(7-47)70-37/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,41+,42-/m0/s1/f/h43-45,65,67H" RELATED InChI [ChEBI:] synonym: "InChIKey=QBILBYXKBDIUHD-CMYDRMNSDR" RELATED InChIKey [ChEBI:] xref: CiteXplore:9317004 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:59219 name: ceruletide def: "A decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction." [] synonym: "5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "C58H73N13O21S2" RELATED FORMULA [ChEBI:] synonym: "caerulein" RELATED [ChemIDplus:] synonym: "cerulein" RELATED [ChEBI:] synonym: "ceruletida" RELATED INN [ChemIDplus:] synonym: "ceruletide" RELATED INN [ChemIDplus:] synonym: "ceruletidum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1/f/h62-71,76,78,89H,59-60H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YRALAIOMGQZKOW-IMKAHHCODB" RELATED InChIKey [ChEBI:] xref: Beilstein:5422487 "Beilstein Registry Number" xref: ChemIDplus:17650-98-5 "CAS Registry Number" xref: DrugBank:DB00403 "DrugBank" xref: KEGG DRUG:D03442 "KEGG DRUG" is_a: CHEBI:25676 ! oligopeptide relationship: has_role CHEBI:33295 ! diagnostic agent relationship: has_role CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:59220 name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose def: "The carbohydrate portion of ganglioside GM2." [] synonym: "(Gal)1(GalNAc)1(Glc)1(Neu5Ac)1" RELATED [KEGG GLYCAN:] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "beta-D-GlcpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C31H52N2O24" RELATED FORMULA [ChEBI:] synonym: "GM2 carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,31-/m0/s1/f/h32-33,49H" RELATED InChI [ChEBI:] synonym: "InChIKey=CWLQYBRROKYXCE-MAVJTBPZDF" RELATED InChIKey [ChEBI:] xref: CiteXplore:10949532 "PubMed citation" xref: KEGG GLYCAN:G02267 "KEGG GLYCAN" is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:59221 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc def: "A branched heptasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residues attached to both galactoses via alpha-(2->3) linkages." [] synonym: "2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C56H92N4O42" RELATED FORMULA [ChEBI:] synonym: "GalNAc-GD1a carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C56H92N4O42/c1-14(68)57-27-18(72)5-55(53(86)87,99-44(27)31(76)20(74)7-61)101-46-38(83)51(95-40-24(11-65)90-48(85)37(82)36(40)81)93-26(13-67)42(46)97-50-30(60-17(4)71)43(34(79)23(10-64)92-50)98-52-39(84)47(41(25(12-66)94-52)96-49-29(59-16(3)70)35(80)33(78)22(9-63)91-49)102-56(54(88)89)6-19(73)28(58-15(2)69)45(100-56)32(77)21(75)8-62/h18-52,61-67,72-85H,5-13H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,86,87)(H,88,89)/t18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-/m0/s1/f/h57-60,86,88H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCMSKXCJWXHQAI-CXBNJIKEDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:53463 ! heptasaccharide [Term] id: CHEBI:59222 name: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "The carbohydrate portion of ganglioside GD1b." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "C48H79N3O37" RELATED FORMULA [ChEBI:] synonym: "GD1b carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,86-38(23)26(64)17(63)6-52)85-20(9-55)29(67)39-24(50-13(2)59)16(62)5-48(87-39,46(76)77)88-40-34(72)44(82-35-21(10-56)78-41(73)32(70)31(35)69)81-22(11-57)36(40)83-42-25(51-14(3)60)37(28(66)19(8-54)79-42)84-43-33(71)30(68)27(65)18(7-53)80-43/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,47+,48-/m0/s1/f/h49-51,74,76H" RELATED InChI [ChEBI:] synonym: "InChIKey=WVUYXSSSMJZMFW-LEDUIDKFDN" RELATED InChIKey [ChEBI:] xref: CiteXplore:10949532 "PubMed citation" is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:59223 name: ceruletide diethylamine def: "The diethylamine salt of ceruletide." [] synonym: "5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide--N-ethylethanamine (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H84N14O21S2" RELATED FORMULA [ChEBI:] synonym: "caerulein diethylamine" RELATED [ChEBI:] synonym: "CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1/f/h62-71,76,78,89H,59-60H2;" RELATED InChI [ChEBI:] synonym: "InChIKey=FHDKSYKZXIFRKJ-DMHPJLJLDV" RELATED InChIKey [ChEBI:] xref: ChemIDplus:71247-25-1 "CAS Registry Number" xref: KEGG DRUG:D03443 "KEGG DRUG" is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:59219 ! ceruletide relationship: has_role CHEBI:33295 ! diagnostic agent relationship: has_role CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:59224 name: cetrorelix def: "A synthetic decapeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast." [] synonym: "C70H92ClN17O14" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O" RELATED SMILES [ChEBI:] synonym: "cetrorelix" RELATED INN [ChemIDplus:] synonym: "cetrorelixum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1/f/h73,77-87H,72,74-75H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SBNPWPIBESPSIF-LVFALAHLDN" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:5860649 "Beilstein Registry Number" xref: ChemIDplus:120287-85-6 "CAS Registry Number" xref: DrugBank:DB00050 "DrugBank" xref: KEGG DRUG:D07665 "KEGG DRUG" xref: Patent:EP299402 "Patent" xref: Patent:US4800191 "Patent" is_a: CHEBI:25676 ! oligopeptide relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:59229 ! GnRH antagonist [Term] id: CHEBI:59225 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc def: "The carbohydrate portion of ganglioside GT1b." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp" RELATED [ChEBI:] synonym: "C59H96N4O45" RELATED FORMULA [ChEBI:] synonym: "GT1b carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)7-59(106-47,56(94)95)108-49-41(88)53(100-42-27(13-69)96-50(89)39(86)38(42)85)99-28(14-70)43(49)101-51-32(63-18(4)74)44(35(82)24(10-66)97-51)102-52-40(87)48(36(83)25(11-67)98-52)107-58(55(92)93)6-20(76)30(61-16(2)72)46(105-58)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1/f/h60-63,90,92,94H" RELATED InChI [ChEBI:] synonym: "InChIKey=IHIFHCCZLOZYNI-OCNJTORTDI" RELATED InChIKey [ChEBI:] xref: CiteXplore:10949532 "PubMed citation" is_a: CHEBI:53463 ! heptasaccharide [Term] id: CHEBI:59226 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose def: "The carbohydrate portion of ganglioside GM3." [] synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C23H39NO19" RELATED FORMULA [ChEBI:] synonym: "GM3 carbohydrate moiety" RELATED [ChEBI:] synonym: "InChI=1/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1/f/h24,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=CILYIEBUXJIHCO-XYKCUIHODV" RELATED InChIKey [ChEBI:] xref: Beilstein:4632263 "Beilstein Registry Number" xref: CiteXplore:11164910 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59227 name: mellitic acid hexaanion def: "The hexacarboxylate anion of mellitic acid." [] synonym: "[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "benzene-1,2,3,4,5,6-hexacarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12O12" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6/fC12O12/q-6" RELATED InChI [ChEBI:] synonym: "InChIKey=YDSWCNNOKPMOTP-GBABFYNICD" RELATED InChIKey [ChEBI:] synonym: "mellitate" RELATED [ChEBI:] synonym: "mellitate(6-)" RELATED [ChEBI:] synonym: "mellitic acid(6-)" RELATED [ChEBI:] xref: Beilstein:3919333 "Beilstein Registry Number" xref: Gmelin:338460 "Gmelin Registry Number" is_a: CHEBI:59360 ! hexacarboxylic acid anion relationship: is_conjugate_base_of CHEBI:41089 ! mellitic acid [Term] id: CHEBI:59228 name: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer def: "A sialopentaosylceramide consisting of a branched heptasaccharide made up from three sialyl residues, two galactose residues, two N-acetylglucosamine residues and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." [] synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(Gal)2(GalNAc)2(Glc)1(Neu5Ac)2(Cer)1" RELATED [KEGG GLYCAN:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@H](O)[C@H]2O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" RELATED [ChEBI:] synonym: "C75H126N5O44R" RELATED FORMULA [ChEBI:] synonym: "GalNAc-GD1a" RELATED [KEGG GLYCAN:] synonym: "Ganglioside GalNAc-GD1a" RELATED [ChEBI:] synonym: "N-Acetylgalactosaminyl GD1a" RELATED [KEGG GLYCAN:] xref: CiteXplore:10949532 "PubMed citation" xref: KEGG GLYCAN:G00168 "KEGG GLYCAN" xref: LIPID MAPS:LMSP0601BG00 "LIPID MAPS instance" is_a: CHEBI:36542 ! sialopentaosylceramide [Term] id: CHEBI:59229 name: GnRH antagonist def: "A chemical substance which inhibits the function of gonadotrophin-releasing hormone (GnRH)." [] synonym: "GnRH antagonists" RELATED [ChEBI:] synonym: "gonadotrophin-releasing hormone antagonist" RELATED [ChEBI:] synonym: "gonadotrophin-releasing hormone antagonists" RELATED [ChEBI:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:59230 name: acetate salt is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:59231 name: PCM 2477 oligosaccharide def: "The eleven-membered core polysaccharide from Yokenella regensburgei strain PCM 2477." [] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-[D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-beta-D-galactopyranuronosyl-(1->3)-[beta-D-galactopyranuronosyl-(1->7)]-D-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-GlcpN-(1->4)-[D-glycero-alpha-D-manno-Hepp-(1->2)]-alpha-D-GalpA-(1->3)-[beta-D-GalpA-(1->7)-L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo" RELATED [ChEBI:] synonym: "C72H119NO63" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1/f/h109,111,113H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDMSQBJBTLPLHL-IWYBAUSBDC" RELATED InChIKey [ChEBI:] xref: CiteXplore:19880424 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:59232 name: PCM 2476 oligosaccharide def: "The eleven-membered core polysaccharide from Yokenella regensburgei strain PCM 2476." [] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-GlcpN-(1->4)-[D-glycero-alpha-D-manno-Hepp-(1->2)]-alpha-D-GalpA-(1->3)-[beta-D-GalpA-(1->7)-L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo" RELATED [ChEBI:] synonym: "beta-D-galactopyranuronosyl-(1->7)-[alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-[D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-beta-D-galactopyranuronosyl-(1->3)]-D-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H119NO63" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1/f/h109,111,113H" RELATED InChI [ChEBI:] synonym: "InChIKey=GDMSQBJBTLPLHL-QGGQWKBXDY" RELATED InChIKey [ChEBI:] xref: CiteXplore:19880424 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:59233 name: methoxy mycolic acid def: "A methoxylated fatty acid produced by Mycobacterium tuberculosis." [] synonym: "2-{1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C83H164O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)/f/h85H" RELATED InChI [ChEBI:] synonym: "InChIKey=KZLRXNDCHXPYTL-VITHZYTKCP" RELATED InChIKey [ChEBI:] xref: CiteXplore:10553679 "PubMed citation" xref: CiteXplore:8917504 "PubMed citation" is_a: CHEBI:25438 ! mycolic acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59234 name: keto mycolic acid def: "An oxo-substituted fatty acid produced by Mycobacterium tuberculosis." [] synonym: "2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C82H160O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)/f/h85H" RELATED InChI [ChEBI:] synonym: "InChIKey=TWLOFRDXDXQZKV-VITHZYTKCS" RELATED InChIKey [ChEBI:] xref: CiteXplore:10553679 "PubMed citation" xref: CiteXplore:8917504 "PubMed citation" is_a: CHEBI:25438 ! mycolic acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59235 name: alpha-mycolic acid def: "A cyclopropanated fatty acid produced by Mycobacterium tuberculosis." [] synonym: "2-(1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl)hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C80H156O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/f/h82H" RELATED InChI [ChEBI:] synonym: "InChIKey=PBYNMDCXAUWQCG-UOLPUMQVCH" RELATED InChIKey [ChEBI:] xref: CiteXplore:10553679 "PubMed citation" xref: CiteXplore:8917504 "PubMed citation" is_a: CHEBI:25438 ! mycolic acid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59236 name: 4-(18,20-dihydroxy-26-methoxy-25-methyloctacosyl)phenyl 3,6-di-O-methyl-beta-D-Glc-(1->4)-2,3-di-O-methyl-alpha-L-Rha-(1->2)-3-O-methyl-alpha-L-Rha def: "A lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose." [] synonym: "4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H108O17" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1" RELATED SMILES [ChEBI:] synonym: "deacylated phenolic glycolipid I" RELATED [ChEBI:] synonym: "InChI=1/C60H108O17/c1-11-47(67-6)40(2)30-28-29-33-45(62)38-44(61)32-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-31-43-34-36-46(37-35-43)74-60-57(54(69-8)49(63)41(3)72-60)77-59-56(71-10)55(70-9)52(42(4)73-59)76-58-51(65)53(68-7)50(64)48(75-58)39-66-5/h34-37,40-42,44-45,47-65H,11-33,38-39H2,1-10H3/t40-,41+,42+,44+,45-,47+,48-,49+,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GSZNVQSLPJJQJQ-UHTCQZBBBR" RELATED InChIKey [ChEBI:] xref: CiteXplore:6193065 "PubMed citation" is_a: CHEBI:35371 ! lipooligosaccharide relationship: has_functional_parent CHEBI:59237 ! phenolic phthiocerol relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59237 name: phenolic phthiocerol def: "A phthiocerol derivative having a 4-hydroxyphenyl substituent at the 29-position." [] synonym: "(3S,4R,9R,11S)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H68O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H68O4/c1-4-37(41-3)32(2)23-21-22-26-36(40)31-35(39)25-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-33-27-29-34(38)30-28-33/h27-30,32,35-40H,4-26,31H2,1-3H3/t32-,35+,36-,37+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDIGGEUWHKJEEK-IIVMXCGDBO" RELATED InChIKey [ChEBI:] xref: CiteXplore:6193065 "PubMed citation" is_a: CHEBI:18059 ! lipid is_a: CHEBI:27136 ! triol is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:59240 ! phthiocerol relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59238 name: cyclic fatty acid is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:59239 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranose def: "An amido monosaccharide reported to be the terminal moiety of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21NO7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO7/c1-5-7(12-10(16)6(14)3-4-13)8(15)9(18-2)11(17)19-5/h5-9,11,13-15,17H,3-4H2,1-2H3,(H,12,16)/t5-,6+,7-,8+,9+,11+/m1/s1/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BYURRTCQJAPYFR-PRTLVBMRDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:7517842 "Beilstein Registry Number" xref: CiteXplore:10880560 "PubMed citation" xref: CiteXplore:7585718 "PubMed citation" is_a: CHEBI:28963 ! amino sugar relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose [Term] id: CHEBI:5924 name: serine endopeptidase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:59240 name: phthiocerol def: "A lipid-based 1,3-glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents." [] synonym: "(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H64O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HLQGVSDAPGNBGG-ITGKQZKFBI" RELATED InChIKey [ChEBI:] xref: CiteXplore:6193065 "PubMed citation" is_a: CHEBI:13643 ! glycol is_a: CHEBI:18059 ! lipid relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59241 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp alt_id: CHEBI:52951 def: "An amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "4,6-dideoxy-2-O-(4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl)-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "C21H38N2O13" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38N2O13/c1-8-12(22-18(30)10(26)4-6-24)14(28)16(20(32)34-8)36-21-17(33-3)15(29)13(9(2)35-21)23-19(31)11(27)5-7-25/h8-17,20-21,24-29,32H,4-7H2,1-3H3,(H,22,30)(H,23,31)/t8-,9-,10+,11+,12-,13-,14+,15+,16+,17+,20+,21-/m1/s1/f/h22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=BTERFMFUOAGHJK-WVOOVAMQDT" RELATED InChIKey [ChEBI:] synonym: "Vibrio Cholerae O1, serotype Ogawa disaccharide" RELATED [ChEBI:] xref: CiteXplore:10880560 "PubMed citation" xref: CiteXplore:16098493 "PubMed citation" xref: CiteXplore:8839176 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose [Term] id: CHEBI:59242 name: flucofuron def: "A urea derivative having two 4-chloro-3-(trifluoromethyl)phenyl substituents at the N-1 and N-3 positions." [] synonym: "1,3-Bis(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)urea" RELATED [ChemIDplus:] synonym: "1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H8Cl2F6N2O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)/f/h24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=ABOVRDBEJDIBMZ-XBXBPLPCCZ" RELATED InChIKey [ChEBI:] xref: Beilstein:2189316 "Beilstein Registry Number" xref: ChemIDplus:370-50-3 "CAS Registry Number" xref: CiteXplore:8841454 "PubMed citation" is_a: CHEBI:38656 ! organochlorine pesticide is_a: CHEBI:38805 ! organofluorine pesticide is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:41320 ! 1,3-diphenylurea relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59243 name: (R)-bendroflumethiazide def: "The (R)-enantiomer of bendroflumethiazide." [] synonym: "(3R)-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" RELATED [ChEBI:] synonym: "(R)-6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" RELATED [ChEBI:] synonym: "(R)-bendrofluazide" RELATED [ChEBI:] synonym: "(R)-benzhydroflumethiazide" RELATED [ChEBI:] synonym: "bendroflumethiazide" RELATED INN [ChemIDplus:] synonym: "bendroflumethiazidum" RELATED INN [ChemIDplus:] synonym: "bendroflumetiazida" RELATED INN [ChemIDplus:] synonym: "C15H14F3N3O4S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1/f/h19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HDWIHXWEUNVBIY-DBMJVWDIDI" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(N[C@@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:] xref: Beilstein:11703827 "Beilstein Registry Number" xref: DrugBank:DB00436 "DrugBank" is_a: CHEBI:3013 ! bendroflumethiazide relationship: is_enantiomer_of CHEBI:59244 ! (S)-bendroflumethiazide [Term] id: CHEBI:59244 name: (S)-bendroflumethiazide def: "The (S)-enantiomer of bendroflumethiazide." [] synonym: "C15H14F3N3O4S2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m0/s1/f/h19H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HDWIHXWEUNVBIY-QUUICJPHDU" RELATED InChIKey [ChEBI:] synonym: "NS(=O)(=O)c1cc2c(N[C@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" RELATED SMILES [ChEBI:] xref: DrugBank:DB00436 "DrugBank" is_a: CHEBI:3013 ! bendroflumethiazide relationship: is_enantiomer_of CHEBI:59243 ! (R)-bendroflumethiazide [Term] id: CHEBI:59245 name: 5-amino-2-chlorobenzotrifluoride def: "The 3-trifluoromethyl derivative of 4-chloroaniline." [] synonym: "3-(Trifluoromethyl)-4-chloroaniline" RELATED [ChemIDplus:] synonym: "4-Chloro-3-(trifluoromethyl)aniline" RELATED [ChemIDplus:] synonym: "4-chloro-3-(trifluoromethyl)aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloro-3-(trifluoromethyl)benzenamine" RELATED [ChemIDplus:] synonym: "4-chloro-alpha,alpha,alpha-trifluoro-m-toluidine" RELATED [ChemIDplus:] synonym: "5-Amino-2-chlorobenzotrifluoride" EXACT [NIST Chemistry WebBook:] synonym: "6-Chloro-3-aminobenzotrifluoride" RELATED [NIST Chemistry WebBook:] synonym: "ACBT" RELATED [ChEBI:] synonym: "C7H5ClF3N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ASPDJZINBYYZRU-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(Cl)c(c1)C(F)(F)F" RELATED SMILES [ChEBI:] xref: Beilstein:641588 "Beilstein Registry Number" xref: ChemIDplus:320-51-4 "CAS Registry Number" xref: CiteXplore:8841454 "PubMed citation" xref: Gmelin:1778143 "Gmelin Registry Number" xref: NIST Chemistry WebBook:320-51-4 "CAS Registry Number" is_a: CHEBI:23130 ! chloroaniline is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59246 name: sulcofuron def: "An organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position." [] synonym: "5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12Cl4N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)/f/h24-25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=MKUMTCOTMQPYTQ-AVTCJGCBCZ" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] xref: Beilstein:3517243 "Beilstein Registry Number" xref: ChemIDplus:24019-05-4 "CAS Registry Number" xref: CiteXplore:8841454 "PubMed citation" is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:38656 ! organochlorine pesticide is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:41320 ! 1,3-diphenylurea relationship: has_role CHEBI:53000 ! epitope relationship: is_conjugate_acid_of CHEBI:59248 ! sulcofuronate [Term] id: CHEBI:59247 name: sulcofuron-sodium def: "The sodium salt of sulcofuron." [] synonym: "[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "C19H11Cl4N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H12Cl4N2O5S.Na/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;/h1-9H,(H2,24,25,26)(H,27,28,29);/q;+1/p-1/fC19H11Cl4N2O5S.Na/h24-25H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NMGNJWORLGLLHQ-WIKSYDOZCL" RELATED InChIKey [ChEBI:] synonym: "N-(3,4-Dichlorophenyl)-N'-2-(2-sulfo-4-chlorophenoxy)-5-chlorophenyl urea sodium salt" RELATED [ChemIDplus:] synonym: "N-3,4-Dichlorophenyl N-5-chloro-2-(2-sodium sulfonyl-4-chlorophenoxy)phenyl urea" RELATED [ChemIDplus:] synonym: "Sodium 5-chloro-2-(4-chloro-2-((((3,4-dichlorophenyl)amino)carbonyl)amino)phenoxy)benzenesulphonate" RELATED [ChemIDplus:] synonym: "Sodium 5-chloro-2-(4-chloro-2-(3-(3,4-dichlorophenyl)-ureido)phenoxy)benzenesulfonate" RELATED [ChemIDplus:] synonym: "sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulcofuron" RELATED [ChemIDplus:] xref: ChemIDplus:3567-25-7 "CAS Registry Number" xref: CiteXplore:8841454 "PubMed citation" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:47857 ! ureas relationship: has_part CHEBI:59248 ! sulcofuronate relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59248 name: sulcofuronate def: "Conjugate base of sulcofuron." [] synonym: "5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "C19H11Cl4N2O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)/p-1/fC19H11Cl4N2O5S/h24-25H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MKUMTCOTMQPYTQ-HMLZUBJGCC" RELATED InChIKey [ChEBI:] synonym: "sulcofuron anion" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:59246 ! sulcofuron [Term] id: CHEBI:59249 name: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man def: "A tetrasaccharide comprising four mannose residues joined by alpha-(1->2)-linkages." [] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp" RELATED [ChEBI:] synonym: "alpha-linked tetramannoside" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVKKLZMEZUGKOE-SHOVVSDRBG" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4222742 "Beilstein Registry Number" xref: CiteXplore:12435690 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59250 name: beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man def: "A tetrasaccharide comprising four mannose residues joined by beta-(1->2)-linkages." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp" RELATED [ChEBI:] synonym: "beta-linked tetramannoside" RELATED [ChEBI:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVKKLZMEZUGKOE-JCFPIJKIBZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:12435690 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59251 name: (R)-betaxolol def: "The (R)-enantiomer of betaxolol." [] synonym: "(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" RELATED [ChEBI:] synonym: "betaxolol" RELATED INN [ChemIDplus:] synonym: "betaxololum" RELATED INN [ChemIDplus:] synonym: "C18H29NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWIUTZDMDHAVTP-QGZVFWFLBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:6064195 "Beilstein Registry Number" xref: DrugBank:DB00195 "DrugBank" is_a: CHEBI:3082 ! betaxolol relationship: is_enantiomer_of CHEBI:59254 ! (S)-betaxolol [Term] id: CHEBI:59252 name: linear tetrapyrrole anion def: "An organic anion arising from deprotonation of a acyclic tetrapyrrole compound." [] synonym: "acyclic tetrapyrrole anion" RELATED [ChEBI:] synonym: "acyclic tetrapyrrole anions" RELATED [ChEBI:] synonym: "linear tetrapyrrole anions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:59254 name: (S)-betaxolol def: "The (S)-enantiomer of betaxolol." [] synonym: "(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" RELATED [ChEBI:] synonym: "betaxolol" RELATED INN [ChemIDplus:] synonym: "betaxololum" RELATED INN [ChemIDplus:] synonym: "C18H29NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NWIUTZDMDHAVTP-KRWDZBQOBB" RELATED InChIKey [ChEBI:] xref: Beilstein:6064196 "Beilstein Registry Number" xref: DrugBank:DB00195 "DrugBank" is_a: CHEBI:3082 ! betaxolol relationship: is_enantiomer_of CHEBI:59251 ! (R)-betaxolol [Term] id: CHEBI:59255 name: (R)-betaxolol hydrochloride def: "The hydrochloride salt of (R)-betaxolol." [] synonym: "(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(R)-betaxolol HCl" RELATED [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m1./s1/fC18H30NO3.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-OZYDEBEJDZ" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00195 "DrugBank" is_a: CHEBI:643228 ! betaxolol hydrochloride relationship: is_enantiomer_of CHEBI:59256 ! (S)-betaxolol hydrochloride [Term] id: CHEBI:59256 name: (S)-betaxolol hydrochloride def: "The hydrochloride salt of (S)-betaxolol." [] synonym: "(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "(S)-betaxolol HCl" RELATED [ChEBI:] synonym: "[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1/fC18H30NO3.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-SEBSIIJHDK" RELATED InChIKey [ChEBI:] xref: Beilstein:1021568 "Beilstein Registry Number" xref: DrugBank:DB00195 "DrugBank" is_a: CHEBI:643228 ! betaxolol hydrochloride relationship: is_enantiomer_of CHEBI:59255 ! (R)-betaxolol hydrochloride [Term] id: CHEBI:59257 name: alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp-4P def: "A trisaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues. The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella." [] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H37O21P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H37O21P/c21-1-4(23)14-10(28)9(27)11(29)19(39-14)36-3-5(24)15-17(41-42(33,34)35)16(13(31)18(32)38-15)40-20-12(30)8(26)7(25)6(2-22)37-20/h4-32H,1-3H2,(H2,33,34,35)/t4-,5-,6+,7+,8-,9-,10-,11-,12+,13-,14+,15+,16+,17+,18-,19-,20+/m0/s1/f/h33-34H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZELTWDGCNLKHSH-RVQFLILZDI" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59258 name: N-hydroxy-alpha-amino-acid anion def: "An N-hydroxylated alpha-amino-acid anion." [] synonym: "N-hydroxy-alpha-amino-acid anions" RELATED [ChEBI:] is_a: CHEBI:33558 ! alpha-amino-acid anion [Term] id: CHEBI:59259 name: 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylohexp-(1->3)-beta-L-Xylp def: "A disaccharide that comprises the highly antigenic lipooligosaccharide, LOS-III, epitope of Mycobacterium gastri." [] synonym: "3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylo-hexopyranosyl-(1->3)-beta-L-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O14" RELATED FORMULA [ChEBI:] synonym: "COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O14/c1-8-20(29,13(31-3)4-12(30-2)15(26)14(25)10(23)6-21)5-9(22)19(33-8)34-17-11(24)7-32-18(28)16(17)27/h8-19,21-29H,4-7H2,1-3H3/t8-,9-,10?,11+,12?,13?,14?,15?,16+,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RLLUIOQFQQEFOI-MUZJKTBQBL" RELATED InChIKey [ChEBI:] xref: CiteXplore:7496145 "PubMed citation" is_a: CHEBI:35380 ! glycosylxylose [Term] id: CHEBI:59260 name: (R)-bethanechol def: "The (R)-enantiomer of bethanechol." [] synonym: "(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-carbamoyl-beta-methylcholine" RELATED [ChEBI:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m1/s1/fC7H17N2O2/h8H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZUPCNDJBJXXRF-COKAFRKLDT" RELATED InChIKey [ChEBI:] xref: Beilstein:6890835 "Beilstein Registry Number" xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3084 ! bethanechol relationship: is_enantiomer_of CHEBI:59261 ! (S)-bethanechol [Term] id: CHEBI:59261 name: (S)-bethanechol def: "The (S)-enantiomer of bethanechol." [] synonym: "(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-carbamoyl-beta-methylcholine" RELATED [ChEBI:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1/fC7H17N2O2/h8H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZUPCNDJBJXXRF-LMGGTVLTDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:6890834 "Beilstein Registry Number" xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3084 ! bethanechol relationship: is_enantiomer_of CHEBI:59260 ! (R)-bethanechol [Term] id: CHEBI:59262 name: (R)-bethanechol chloride def: "The (R)-enantiomer of bethanechol chloride." [] synonym: "(-)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(R)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChEBI:] synonym: "(R)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m1./s1/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXRMYXBSBOVVBH-KDPZRTPSDM" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3085 ! bethanechol chloride relationship: is_enantiomer_of CHEBI:59263 ! (S)-bethanechol chloride [Term] id: CHEBI:59263 name: (S)-bethanechol chloride def: "The (S)-enantiomer of bethanechol chloride." [] synonym: "(+)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "(S)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" RELATED [ChEBI:] synonym: "(S)-carbamoyl-beta-methylcholine chloride" RELATED [ChEBI:] synonym: "[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O" RELATED SMILES [ChEBI:] synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXRMYXBSBOVVBH-CYIANBRNDY" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01019 "DrugBank" is_a: CHEBI:3085 ! bethanechol chloride relationship: is_enantiomer_of CHEBI:59262 ! (R)-bethanechol chloride [Term] id: CHEBI:59265 name: palmitelaidic acid def: "A straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils." [] synonym: "(9E)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E)-hexadecenoic acid" RELATED [ChEBI:] synonym: "(E)-9-hexadecenoicacid" RELATED [ChEBI:] synonym: "9-trans-hexadecenoic acid" RELATED [ChEBI:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=SECPZKHBENQXJG-AORREOQQDZ" RELATED InChIKey [ChEBI:] synonym: "t-16:1D9" RELATED [ChEBI:] synonym: "t-9-hexadecenoic acid" RELATED [ChEBI:] synonym: "trans-9-hexadecenoic acid" RELATED [ChEBI:] synonym: "trans-Delta(9)-hexadecenoic acid" RELATED [ChEBI:] synonym: "trans-palmitoleic acid" RELATED [ChEBI:] xref: Beilstein:1725390 "Beilstein Registry Number" xref: ChemIDplus:10030-73-6 "CAS Registry Number" xref: CiteXplore:11026624 "PubMed citation" xref: CiteXplore:5947520 "PubMed citation" is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:59266 name: amino trisaccharide def: "A trisaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino trisaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 ! amino oligosaccharide is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59267 name: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp alt_id: CHEBI:52983 def: "An amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." [] synonym: "4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man" RELATED [ChEBI:] synonym: "C51H89N5O31" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C51H89N5O31/c1-17-27(52-42(72)22(62)7-12-57)32(67)37(47(77)79-17)84-49-39(34(69)29(19(3)81-49)54-44(74)24(64)9-14-59)86-51-41(36(71)31(21(5)83-51)56-46(76)26(66)11-16-61)87-50-40(35(70)30(20(4)82-50)55-45(75)25(65)10-15-60)85-48-38(78-6)33(68)28(18(2)80-48)53-43(73)23(63)8-13-58/h17-41,47-51,57-71,77H,7-16H2,1-6H3,(H,52,72)(H,53,73)(H,54,74)(H,55,75)(H,56,76)/t17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,47+,48-,49-,50-,51-/m1/s1/f/h52-56H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWPJZZSFXPRIME-YZOQIEAMDA" RELATED InChIKey [ChEBI:] synonym: "Vibrio Cholerae O1, serotype Ogawa pentasaccharide" RELATED [ChEBI:] xref: CiteXplore:16098493 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide relationship: has_functional_parent CHEBI:28729 ! alpha-D-mannose [Term] id: CHEBI:59268 name: amino pentasaccharide def: "A pentasaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino pentasaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 ! amino oligosaccharide is_a: CHEBI:35369 ! pentasaccharide [Term] id: CHEBI:59269 name: dexbrompheniramine def: "The (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "(+)-brompheniraminum" RELATED [ChEBI:] synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-brompheniramine" RELATED [ChEBI:] synonym: "(S)-brompheniramine" RELATED [ChEBI:] synonym: "C16H19BrN2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "d-brompheniramine" RELATED [ChemIDplus:] synonym: "dexbromfeniramina" RELATED INN [ChemIDplus:] synonym: "dexbrompheniramine" RELATED INN [ChemIDplus:] synonym: "dexbrompheniraminum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDIGNSYAACHWNL-HNNXBMFYBC" RELATED InChIKey [ChEBI:] xref: Beilstein:9398916 "Beilstein Registry Number" xref: ChemIDplus:132-21-8 "CAS Registry Number" xref: DrugBank:DB00405 "DrugBank" xref: NIST Chemistry WebBook:132-21-8 "CAS Registry Number" xref: Patent:US3061517 "Patent" is_a: CHEBI:3183 ! brompheniramine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:59270 name: 2-hydroxymyristic acid def: "A derivative of myristic acid having a hydroxy substituent at C-2." [] synonym: "2-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxy-n-tetradecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxymyristic acid" RELATED [ChemIDplus:] synonym: "C14H28O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=JYZJYKOZGGEXSX-WYUMXYHSCD" RELATED InChIKey [ChEBI:] xref: Beilstein:1725369 "Beilstein Registry Number" xref: ChemIDplus:2507-55-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2507-55-3 "CAS Registry Number" is_a: CHEBI:24654 ! hydroxy fatty acid [Term] id: CHEBI:59271 name: gamma-D-glutamyl-meso-diaminopimelic acid def: "The gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1." [] synonym: "(2S,6R)-2-amino-6-(D-gamma-glutamylamino)heptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O7" RELATED FORMULA [ChEBI:] synonym: "gamma-D-Glu-mDAP" RELATED [SUBMITTER:] synonym: "iE-DAP" RELATED [SUBMITTER:] synonym: "InChI=1/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1/f/h15,17,19,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=QIFGMZZTJRULMA-PYLBOJGIDH" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24315 ! glutamic acid derivative is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:59272 name: 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-Me-L-Manp2Me-(1->3)-Fucp def: "An amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose." [] synonym: "4,6-dideoxy-2-O-Me-3-C-Me-4-(2'-methoxypropionamido)-L-manno-hexp-(1->3)-Fuc" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl-(1->3)-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-3-O-{4,6-dideoxy-4-[(2-methoxypropanoyl)amino]-3-C-methyl-2-O-methyl-L-mannopyranosyl}-L-galactopyranose" RELATED [IUPAC:] synonym: "C18H33NO10" RELATED FORMULA [ChEBI:] synonym: "COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8-,9?,10+,11-,12+,13-,14-,16?,17?,18+/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXRMULXJDGUOQT-KJTDRPOWDS" RELATED InChIKey [ChEBI:] xref: CiteXplore:7496145 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide relationship: has_functional_parent CHEBI:2181 ! L-fucopyranose [Term] id: CHEBI:59273 name: dexbrompheniramine maleate def: "The maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis." [] synonym: "(+)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(+)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "(+)-brompheniramine maleate" RELATED [ChEBI:] synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(S)-1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" RELATED [ChEBI:] synonym: "(S)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" RELATED [ChEBI:] synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" RELATED [ChEBI:] synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" RELATED [ChEBI:] synonym: "(S)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" RELATED [ChEBI:] synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1/f/h;5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRGKFVAASLQVBO-IMNMMZBXDG" RELATED InChIKey [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" RELATED SMILES [ChEBI:] xref: ChemIDplus:2391-03-9 "CAS Registry Number" xref: DrugBank:DB00405 "DrugBank" xref: KEGG DRUG:D03704 "KEGG DRUG" is_a: CHEBI:3184 ! brompheniramine maleate relationship: has_part CHEBI:59269 ! dexbrompheniramine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:59274 name: methyl L-xylopyranoside def: "The methyl glycoside of L-xylopyranose." [] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "COC1OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBDGHWFPLXXWRD-AMVSKUEXBR" RELATED InChIKey [ChEBI:] synonym: "methyl L-xylopyranoside" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:7496145 "PubMed citation" is_a: CHEBI:25302 ! methyl glycoside relationship: has_functional_parent CHEBI:59275 ! L-xylopyranose [Term] id: CHEBI:59275 name: L-xylopyranose def: "The pyranose form of L-xylose." [] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRBFZHDQGSBBOR-CZBDKTQLBE" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1COC(O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:18222 ! xylose [Term] id: CHEBI:59276 name: D-quinovosamine synonym: "C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TVTGZVYLUHVBAJ-IVMDWMLBBG" RELATED InChIKey [ChEBI:] is_a: CHEBI:23703 ! dideoxyhexose relationship: has_functional_parent CHEBI:17315 ! D-glucosamine [Term] id: CHEBI:59277 name: N-acetyl-D-quinovosamine def: "D-Quinovosamine acetylated on the amino nitrogen." [] synonym: "2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C8H15NO5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "D-QuiNAc" RELATED [ChEBI:] synonym: "InChI=1/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6-,7-,8?/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=XOCCAGJZGBCJME-MOPAXOOZDI" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C15481 "KEGG COMPOUND" is_a: CHEBI:7140 ! N-acetyl-D-hexosamine relationship: has_functional_parent CHEBI:59276 ! D-quinovosamine [Term] id: CHEBI:59278 name: 2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-N-acetyl-D-quinovosamine def: "A disaccharide formed by an alpha1->3 glycosidic linkage between N-acetyl-L-galactosaminuronic acid and N-acetylquinovosamine." [] synonym: "(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl)-2,6-dideoxy-D-glucopyranose" RELATED [JCBN:] synonym: "alpha-L-GalNAcA-(1->3)-D-QuiNAc" RELATED [JCBN:] synonym: "C16H26N2O11" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O11/c1-4-9(21)12(8(15(26)27-4)18-6(3)20)28-16-7(17-5(2)19)10(22)11(23)13(29-16)14(24)25/h4,7-13,15-16,21-23,26H,1-3H3,(H,17,19)(H,18,20)(H,24,25)/t4-,7+,8-,9-,10+,11+,12-,13-,15?,16-/m1/s1/f/h17-18,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=XYZHKJQHXUZGSK-ZBKBNSBGDC" RELATED InChIKey [ChEBI:] synonym: "L-GalNAcA(alpha1-3)D-QuiNAc" RELATED [JCBN:] xref: CiteXplore:1698155 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide relationship: has_functional_parent CHEBI:59277 ! N-acetyl-D-quinovosamine [Term] id: CHEBI:59279 name: alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rhap def: "A tetrasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-glucose and alpha-L-rhamnose residues in a linear sequence." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO19/c1-6-12(31)16(35)18(37)25(41-6)46-22-17(36)14(33)9(4-28)43-26(22)44-20-11(27-8(3)30)24(42-10(5-29)15(20)34)45-21-13(32)7(2)40-23(39)19(21)38/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13-,14-,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=JZBSZCXQNKTYPL-SVFIKMPHDL" RELATED InChIKey [ChEBI:] xref: CiteXplore:9129157 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:59280 name: alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose def: "A disaccharide consisting of alpha-L-rhamnose and alpha-D-galactose linked via a 1->2 glycosidic bond." [] synonym: "2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "2-O-(alpha-L-rhamnopyranosyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rhap-(1->2)-alpha-D-Galp" RELATED [JCBN:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VSRVRBXGIRFARR-QASCNTAFBL" RELATED InChIKey [ChEBI:] xref: CiteXplore:9129157 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59281 name: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-D-Galp def: "A trisaccharide consisting of two alpha-L-rhamnose residues and an alpha-D-galactose residue in a linear sequence." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O14/c1-4-7(20)10(23)12(25)17(28-4)31-14-8(21)5(2)29-18(13(14)26)32-15-11(24)9(22)6(3-19)30-16(15)27/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAAYQVSPTAVCRE-GMGNTGKYBW" RELATED InChIKey [ChEBI:] xref: CiteXplore:7520112 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59282 name: kappa-opioid receptor agonist def: "A compound that exhibits agonist activity at the kappa-opioid receptor." [] synonym: "kappa-opioid receptor agonists" RELATED [ChEBI:] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:59283 name: delta-opioid antagonist def: "A compound that exhibits antagonist activity at the delta-opioid receptor." [] synonym: "delta-opioid antagonists" RELATED [ChEBI:] is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:59284 name: E. coli strain F470 LPS core oligosaccharide 1 def: "A phosphorylated branched twelve-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Kdop-(2->4)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)-[beta-D-Glcp-(1->3)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [JCBN:] synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:] synonym: "E. coli R1 OS 1 core" RELATED [ChEBI:] synonym: "InChI=1/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1/f/h117,119,121-122,124-125,127-128,130-131H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLHOMHGPUEVGI-RYOXSKPCDS" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate [Term] id: CHEBI:59285 name: squalene monooxygenase inhibitor def: "Any inhibitor of squalene monooxygenase (EC 1.14.99.7)." [] synonym: "squalene 2,3-oxidocyclase inhibitor" RELATED [ChEBI:] synonym: "squalene 2,3-oxidocyclase inhibitors" RELATED [ChEBI:] synonym: "squalene epoxidase inhibitor" RELATED [ChEBI:] synonym: "squalene epoxidase inhibitors" RELATED [ChEBI:] synonym: "squalene hydroxylase inhibitor" RELATED [ChEBI:] synonym: "squalene hydroxylase inhibitors" RELATED [ChEBI:] synonym: "squalene monooxygenase inhibitors" RELATED [ChEBI:] synonym: "squalene oxydocyclase inhibitor" RELATED [ChEBI:] synonym: "squalene oxydocyclase inhibitors" RELATED [ChEBI:] synonym: "squalene-2,3-epoxidase inhibitor" RELATED [ChEBI:] synonym: "squalene-2,3-epoxidase inhibitors" RELATED [ChEBI:] synonym: "squalene-2,3-epoxide cyclase inhibitor" RELATED [ChEBI:] synonym: "squalene-2,3-epoxide cyclase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:59286 name: alpha-tyvelopyranosyl-(1->3)-alpha-D-mannopyranoside def: "A glycosylmannose consisting of alpha-D-mannopyranose having a tyvelopyranosyl residue attached via an alpha-(1->3)-linkage" [] synonym: "3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "3-O-alpha-tyvelopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-Tyv-(1->3)-alpha-D-Man" RELATED [ChEBI:] synonym: "alpha-Tyvp-(1->3)-alpha-D-Manp" RELATED [ChEBI:] synonym: "C12H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVRWXXYMZHICKL-JEFBLGPNBH" RELATED InChIKey [ChEBI:] xref: CiteXplore:4139117 "PubMed citation" is_a: CHEBI:35318 ! glycosylmannose [Term] id: CHEBI:59287 name: (R)-butaconazole def: "The (R)-enantiomer of butaconazole." [] synonym: "1-{(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "butoconazol" RELATED INN [ChEBI:] synonym: "butoconazole" RELATED INN [ChEBI:] synonym: "butoconazolum" RELATED INN [ChEBI:] synonym: "C19H17Cl3N2S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLMUYACZKCSHZ-MRXNPFEDBO" RELATED InChIKey [ChEBI:] xref: Beilstein:6374956 "Beilstein Registry Number" xref: DrugBank:DB00639 "DrugBank" is_a: CHEBI:3240 ! butoconazole relationship: is_enantiomer_of CHEBI:59288 ! (S)-butoconazole [Term] id: CHEBI:59288 name: (S)-butoconazole def: "The (S)-enantiomer of butoconazole." [] synonym: "1-{(2S)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "butoconazol" RELATED INN [ChEBI:] synonym: "butoconazole" RELATED INN [ChEBI:] synonym: "butoconazolum" RELATED INN [ChEBI:] synonym: "C19H17Cl3N2S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWLMUYACZKCSHZ-INIZCTEOBD" RELATED InChIKey [ChEBI:] xref: Beilstein:6374957 "Beilstein Registry Number" xref: DrugBank:DB00639 "DrugBank" is_a: CHEBI:3240 ! butoconazole relationship: is_enantiomer_of CHEBI:59287 ! (R)-butaconazole [Term] id: CHEBI:59289 name: (R)-butoconazole nitrate def: "The nitric acid salt of (R)-butoconazole." [] synonym: "1-{(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m1./s1/f/h;2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHPWRQIPPNZNML-ACNOXVKNDK" RELATED InChIKey [ChEBI:] synonym: "ON(=O)=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:6366646 "Beilstein Registry Number" xref: DrugBank:DB00639 "DrugBank" is_a: CHEBI:3241 ! butoconazole nitrate relationship: is_enantiomer_of CHEBI:59290 ! (S)-butoconazole nitrate [Term] id: CHEBI:59290 name: (S)-butoconazole nitrate def: "The nitric acid salt of (S)-butoconazole." [] synonym: "1-{(2S)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m0./s1/f/h;2H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHPWRQIPPNZNML-OFPGKDLDDP" RELATED InChIKey [ChEBI:] synonym: "ON(=O)=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" RELATED SMILES [ChEBI:] xref: Beilstein:6366647 "Beilstein Registry Number" xref: DrugBank:DB00639 "DrugBank" is_a: CHEBI:3241 ! butoconazole nitrate relationship: is_enantiomer_of CHEBI:59289 ! (R)-butoconazole nitrate [Term] id: CHEBI:59291 name: alpha-Kdo-(2->8)-alpha-Kdo def: "A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage." [] synonym: "3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H26O15" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H26O15/c17-3-7(20)11-10(23)6(19)2-16(31-11,14(26)27)29-4-8(21)12-9(22)5(18)1-15(28,30-12)13(24)25/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1/f/h24,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSEWYZAGVUQKLQ-VORLPOLYDB" RELATED InChIKey [ChEBI:] xref: CiteXplore:1372290 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59292 name: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo def: "A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C24H38O22" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O22/c25-4-9(29)16-13(32)7(27)1-23(45-16,20(37)38)42-6-11(31)18-14(33)8(28)2-24(46-18,21(39)40)43-12-3-22(41,19(35)36)44-17(15(12)34)10(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1/f/h35,37,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=GWUOCEYDSDYWMC-WNRSUYQTDX" RELATED InChIKey [ChEBI:] xref: CiteXplore:1372290 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59293 name: alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-D-manno-Hep def: "A branched eight-membered oligosaccharide consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@]([H])([C@@H](O)CO[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glcp-(1->3)-[L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-D-manno-Hepp" RELATED [ChEBI:] synonym: "C53H91NO44" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C53H91NO44/c1-10(61)54-19-25(70)20(65)14(4-57)86-47(19)97-44-28(73)22(67)17(7-60)89-53(44)98-45-29(74)23(68)16(6-59)88-52(45)96-41-24(69)18(9-85-48-31(76)26(71)21(66)15(5-58)87-48)90-50(36(41)81)95-43-34(79)40(13(64)8-84-49-32(77)27(72)30(75)38(92-49)11(62)2-55)93-51(37(43)82)94-42-33(78)39(12(63)3-56)91-46(83)35(42)80/h11-53,55-60,62-83H,2-9H2,1H3,(H,54,61)/t11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46?,47+,48-,49-,50+,51+,52+,53+/m0/s1/f/h54H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRFUWCYIVPRFJK-WVPKVYOODH" RELATED InChIKey [ChEBI:] xref: CiteXplore:1720777 "PubMed citation" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:59294 name: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc def: "An amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBBOZFUQJDYASD-GWPXGKANDB" RELATED InChIKey [ChEBI:] synonym: "Lewis x trisaccharide" RELATED [ChEBI:] xref: Beilstein:6080156 "Beilstein Registry Number" xref: CiteXplore:10992504 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide [Term] id: CHEBI:59295 name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc def: "An amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CFDVGUXRLQWLJX-GWPXGKANDM" RELATED InChIKey [ChEBI:] synonym: "Lewis a trisaccharide" RELATED [ChEBI:] xref: Beilstein:9105484 "Beilstein Registry Number" xref: CiteXplore:10992504 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide [Term] id: CHEBI:59296 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc def: "An amino trisaccharide consisting of fucose, galactose and N-acetylglucosamine residues in a linear sequence." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "H type I" RELATED [ChEBI:] synonym: "InChI=1/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MGSDFCKWGHNUSM-GRPBOOKKDD" RELATED InChIKey [ChEBI:] xref: Beilstein:5784996 "Beilstein Registry Number" xref: CiteXplore:10992504 "PubMed citation" xref: DrugBank:DB04679 "DrugBank" is_a: CHEBI:59266 ! amino trisaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59297 name: benzylpenicilloyl polylysine def: "Poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy." [] synonym: "benzylpenicilloyl G polylysine" RELATED [ChEBI:] synonym: "benzylpenicilloyl-polylysine" RELATED [ChEBI:] synonym: "C28H46N6O8S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1/f/h24-25,29,31H;9H" RELATED InChI [ChEBI:] synonym: "InChIKey=IMPVZRLKKKXMKQ-LVLZXLHKDL" RELATED InChIKey [ChEBI:] synonym: "penicilloyl polylysine" RELATED [ChemIDplus:] synonym: "Penicilloyl-polylysine" RELATED [ChEBI:] xref: ChemIDplus:53608-77-8 "CAS Registry Number" xref: DrugBank:DB00895 "DrugBank" xref: KEGG DRUG:D03095 "KEGG DRUG" xref: Patent:GB1226773 "Patent" xref: Patent:US3979508 "Patent" is_a: CHEBI:15841 ! polypeptide is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:48875 ! thiazolidinemonocarboxylic acid is_a: CHEBI:53521 ! random copolymer relationship: has_functional_parent CHEBI:18208 ! benzylpenicillin relationship: has_role CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:59298 name: alpha-4-(3-deoxy-L-glycero-tetronoyl)amino-4,6-dideoxy-D-mannose-(1->2)-alpha-4-(3-deoxy-L-glycero-tetronoyl)-amino-4,6-dideoxy-D-mannose def: "An amino disaccharide consisting of two 4-amino-4,6-dideoxy-D-mannose residues joined by an alpha-(1->2)-linkage." [] synonym: "4,6-dideoxy-2-O-(4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl)-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36N2O13" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36N2O13/c1-7-12(22-18(31)10(26)4-6-24)14(28)16(19(32)33-7)35-20-15(29)13(27)11(8(2)34-20)21-17(30)9(25)3-5-23/h7-16,19-20,23-29,32H,3-6H2,1-2H3,(H,21,30)(H,22,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,19+,20-/m1/s1/f/h21-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=LRDWEEJXPNQGSD-FXOHLGJYDZ" RELATED InChIKey [ChEBI:] xref: CiteXplore:15213154 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:59299 name: S. flexneri Y polysaccharide def: "A bacterial polysaccharide composed of a backbone of tetrasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." [] synonym: "(C26H43NO18)n" RELATED FORMULA [ChEBI:] synonym: "[(->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] xref: CiteXplore:15186860 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:59300 name: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc def: "A trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C24H39NO20" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H39NO20/c1-7(27)25-13-17(35)16(34)12(43-20(13)36)6-42-24(22(39)40)3-9(29)15(33)19(45-24)11(31)5-41-23(21(37)38)2-8(28)14(32)18(44-23)10(30)4-26/h8-20,26,28-36H,2-6H2,1H3,(H,25,27)(H,37,38)(H,39,40)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,23-,24-/m1/s1/f/h25,37,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=CIECPUURYJLGLP-ALGKAGQTDM" RELATED InChIKey [ChEBI:] xref: CiteXplore:11061033 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59301 name: (R)-bromazine def: "The (R)-enantiomer of bromazine." [] synonym: "(R)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [ChEBI:] synonym: "(R)-beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "(R)-bromodiphenhydramine" RELATED [ChEBI:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-QGZVFWFLBC" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59177 ! bromazine relationship: is_enantiomer_of CHEBI:59302 ! (S)-bromazine [Term] id: CHEBI:59302 name: (S)-bromazine def: "The (S)-enantiomer of bromazine." [] synonym: "(S)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" RELATED [ChEBI:] synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine" RELATED [ChEBI:] synonym: "(S)-beta-dimethylaminoethyl p-bromobenzhydryl ether" RELATED [ChEBI:] synonym: "(S)-bromodiphenhydramine" RELATED [ChEBI:] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromazina" RELATED INN [ChemIDplus:] synonym: "bromazine" RELATED INN [ChemIDplus:] synonym: "bromazinum" RELATED INN [ChemIDplus:] synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NUNIWXHYABYXKF-KRWDZBQOBN" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59177 ! bromazine relationship: is_enantiomer_of CHEBI:59301 ! (R)-bromazine [Term] id: CHEBI:59303 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc def: "A tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C32H51NO27" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H51NO27/c1-9(37)33-17-22(46)19(43)16(55-26(17)47)8-54-30(27(48)49)3-14(20(44)24(58-30)12(40)6-35)57-32(29(52)53)4-15(21(45)25(60-32)13(41)7-36)56-31(28(50)51)2-10(38)18(42)23(59-31)11(39)5-34/h10-26,34-36,38-47H,2-8H2,1H3,(H,33,37)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1/f/h33,48,50,52H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXXZRGFHXXHASW-PYLKPUKADQ" RELATED InChIKey [ChEBI:] xref: CiteXplore:11061033 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59304 name: (R)-bromazine hydrochloride def: "The hydrochloride salt of (R)-bromazine." [] synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "(R)-bromazine HCl" RELATED [ChEBI:] synonym: "(R)-bromodiphenhydramine HCl" RELATED [ChEBI:] synonym: "(R)-bromodiphenhydramine hydrochloride" RELATED [ChEBI:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m1./s1/fC17H21BrNO.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-YMDYZNCYDS" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59178 ! bromazine hydrochloride relationship: is_enantiomer_of CHEBI:59305 ! (S)-bromazine hydrochloride [Term] id: CHEBI:59305 name: (S)-bromazine hydrochloride def: "The hydrochloride salt of (S)-bromazine." [] synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" RELATED [ChEBI:] synonym: "(S)-bromazine HCl" RELATED [ChEBI:] synonym: "(S)-bromodiphenhydramine HCl" RELATED [ChEBI:] synonym: "(S)-bromodiphenhydramine hydrochloride" RELATED [ChEBI:] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride" RELATED [IUPAC:] synonym: "[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m0./s1/fC17H21BrNO.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZQDJSWUEGOYDGT-VNBDAZDRDI" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01237 "DrugBank" is_a: CHEBI:59178 ! bromazine hydrochloride relationship: is_enantiomer_of CHEBI:59304 ! (R)-bromazine hydrochloride [Term] id: CHEBI:59306 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo def: "A tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C32H50O29" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C32H50O29/c33-5-11(38)21-17(42)9(36)1-32(60-21,28(52)53)57-16-4-30(26(48)49,59-23(20(16)45)13(40)7-35)55-8-14(41)24-18(43)10(37)2-31(61-24,27(50)51)56-15-3-29(54,25(46)47)58-22(19(15)44)12(39)6-34/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1/f/h46,48,50,52H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKGRFALHFGFSIL-KHIQFWPJDB" RELATED InChIKey [ChEBI:] xref: CiteXplore:11061033 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59307 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo def: "A trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C24H38O22" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H38O22/c25-4-8(29)16-13(32)7(28)1-23(45-16,20(37)38)43-12-3-24(21(39)40,46-18(15(12)34)10(31)6-27)42-11-2-22(41,19(35)36)44-17(14(11)33)9(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1/f/h35,37,39H" RELATED InChI [ChEBI:] synonym: "InChIKey=SVTVYHKIIUBKPG-WNRSUYQTDD" RELATED InChIKey [ChEBI:] xref: CiteXplore:11521056 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59308 name: beta-D-GlcpNAc-(1->3)-[alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)]-alpha-L-Rhap def: "A branched pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue. The sequence corresponds to the cell-wall polysaccharide of Group A Streptococcus." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->3)-[alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "C32H55NO22" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO22/c1-7-14(36)20(42)22(44)30(48-7)54-26-21(43)15(37)8(2)50-32(26)52-24-16(38)10(4)49-31(23(24)45)55-27-25(17(39)9(3)47-28(27)46)53-29-13(33-11(5)35)19(41)18(40)12(6-34)51-29/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZTJANCLYUQLPP-ILUFYRIIDZ" RELATED InChIKey [ChEBI:] xref: CiteXplore:15186860 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:59309 name: E. coli strain F576 LPS core oligosaccharide def: "A phosphorylated branched thirteen-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)]-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-D-GlupNAc-(1->2)-[beta-D-Galp-(1->4)]-alpha-D-Glup-(->2)-alpha-D-Glup-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glup-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop-(2->6)-beta-D-GlupN4P-(1->6)-alpha-D-GlupN1P" RELATED [JCBN:] synonym: "C87H151N3O83P4" RELATED FORMULA [ChEBI:] synonym: "E. coli R2 core" RELATED [ChEBI:] synonym: "InChI=1/C87H151N3O83P4/c1-17(100)90-35-45(116)37(108)25(8-95)149-75(35)165-70-54(125)63(160-78-53(124)47(118)39(110)27(10-97)151-78)29(12-99)153-83(70)166-69-49(120)40(111)28(11-98)152-82(69)162-66-42(113)31(15-147-76-51(122)46(117)38(109)26(9-96)150-76)155-79(55(66)126)163-68-57(128)81(159-61(72(68)172-176(139,140)141)23(106)13-145-77-52(123)48(119)50(121)58(157-77)19(102)4-91)164-67-56(127)80(158-60(21(104)6-93)71(67)171-175(136,137)138)161-65-24(167-87(85(131)132)2-18(101)36(107)59(168-87)20(103)5-92)3-86(84(129)130,169-62(65)22(105)7-94)148-16-32-64(170-174(133,134)135)44(115)34(89)73(156-32)146-14-30-41(112)43(114)33(88)74(154-30)173-177(142,143)144/h18-83,91-99,101-128H,2-16,88-89H2,1H3,(H,90,100)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)(H2,139,140,141)(H2,142,143,144)/t18-,19+,20-,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,86-,87-/m1/s1/f/h90,129,131,133-134,136-137,139-140,142-143H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTAHWKCXLUVZPO-XKMQCOTADC" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate [Term] id: CHEBI:5931 name: insulin is_a: CHEBI:16249 ! protein disulfide [Term] id: CHEBI:59310 name: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc def: "A trisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO14/c1-5-10(24)13(27)14(28)19(31-5)35-17-11(25)6(2)32-20(15(17)29)34-16-9(21-7(3)23)18(30)33-8(4-22)12(16)26/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=AAJCMLMPKXXXJD-SAWXQXRADN" RELATED InChIKey [ChEBI:] xref: CiteXplore:16032350 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59311 name: indan-5-ol synonym: "InChI=1/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PEHSSTUGJUBZBI-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2CCCc2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:59312 name: alpha-L-Rhap-(1->3)-alpha-L-2-deoxy-Rhap-(1->3)-beta-D-GlcpNAc def: "A trisaccharide consisting of rhamnose, 2-deoxyrhamnose and N-acetylglucosamine residues in a linear sequence, joined via alpha-linkages." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2,6-dideoxy-alpha-L-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rha-(1->3)-alpha-L-2-deoxy-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-2,6-dideoxy-alpha-L-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO13" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO13/c1-6-13(24)9(33-20-17(28)16(27)14(25)7(2)31-20)4-11(30-6)34-18-12(21-8(3)23)19(29)32-10(5-22)15(18)26/h6-7,9-20,22,24-29H,4-5H2,1-3H3,(H,21,23)/t6-,7-,9-,10+,11-,12+,13-,14-,15+,16+,17+,18+,19+,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFBOCFNNXZAZMN-DQALGCIIDZ" RELATED InChIKey [ChEBI:] xref: CiteXplore:12427018 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide [Term] id: CHEBI:59313 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap def: "A pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO22" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO22/c1-7-15(37)20(42)26(28(46)47-7)54-29-13(33-11(5)35)24(18(40)12(6-34)51-29)52-31-23(45)25(17(39)10(4)49-31)53-32-27(21(43)16(38)9(3)50-32)55-30-22(44)19(41)14(36)8(2)48-30/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTRKLCPYSIHRAV-ILUFYRIIDE" RELATED InChIKey [ChEBI:] is_a: CHEBI:59268 ! amino pentasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59314 name: alpha-Gal-(1->4)-beta-Gal def: "A disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 4-position via an alpha-linkage." [] synonym: "4-O-alpha-D-galactopyranosyl-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Gal-(1->4)-Gal" RELATED [ChEBI:] synonym: "alpha-Galp-(1->4)-beta-Galp" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-IBLCYFAMBP" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:4845050 "Beilstein Registry Number" xref: CiteXplore:16966407 "PubMed citation" is_a: CHEBI:35317 ! glycosylgalactose [Term] id: CHEBI:59315 name: N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutamine def: "An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the dipeptide L-alanyl-D-isoglutamine." [] synonym: "C27H45N5O16" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "GMDP" RELATED [ChEBI:] synonym: "InChI=1/C27H45N5O16/c1-9(24(42)32-13(23(28)41)5-6-16(37)38)29-25(43)10(2)45-22-18(31-12(4)36)26(44)46-15(8-34)21(22)48-27-17(30-11(3)35)20(40)19(39)14(7-33)47-27/h9-10,13-15,17-22,26-27,33-34,39-40,44H,5-8H2,1-4H3,(H2,28,41)(H,29,43)(H,30,35)(H,31,36)(H,32,42)(H,37,38)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26+,27-/m0/s1/f/h29-32,37H,28H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PIJXCSUPSNFXNE-GRSAKRJKDX" RELATED InChIKey [ChEBI:] xref: Beilstein:5722258 "Beilstein Registry Number" xref: CiteXplore:17005302 "PubMed citation" is_a: CHEBI:21595 ! N-acetyl-beta-D-glycosaminyl glycopeptide [Term] id: CHEBI:59316 name: E. coli strain F653 LPS core oligosaccharide 1 def: "A phosphorylated branched twelve-membered oligosaccharide consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653." [] synonym: "2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)]-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-a-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-D-GlupN-(1->3)-[alpha-D-Glup-(1->2)-alpha-D-Glup-(1->2)]-alpha-D-Galp-(1->3)-alpha-D-Glup-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop-(2->6)-beta-D-GlupN4P-(1->6)-alpha-D-GlupN1P" RELATED [JCBN:] synonym: "C79H139N3O77P4" RELATED FORMULA [ChEBI:] synonym: "E. coli R3 OS 1 core" RELATED [ChEBI:] synonym: "InChI=1/C79H139N3O77P4/c80-29-39(105)33(99)22(7-87)136-67(29)148-59-38(104)26(11-91)140-75(65(59)152-74-62(44(110)35(101)24(9-89)139-74)151-70-47(113)42(108)34(100)23(8-88)137-70)147-58-37(103)25(10-90)138-71(48(58)114)149-61-50(116)73(145-54(64(61)158-162(127,128)129)20(97)12-133-69-46(112)43(109)45(111)51(143-69)16(93)3-83)150-60-49(115)72(144-53(18(95)5-85)63(60)157-161(124,125)126)146-57-21(153-79(77(119)120)1-15(92)32(98)52(154-79)17(94)4-84)2-78(76(117)118,155-55(57)19(96)6-86)135-14-28-56(156-160(121,122)123)41(107)31(82)66(142-28)134-13-27-36(102)40(106)30(81)68(141-27)159-163(130,131)132/h15-75,83-116H,1-14,80-82H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1/f/h117,119,121-122,124-125,127-128,130-131H" RELATED InChI [ChEBI:] synonym: "InChIKey=YZSZZMQSTXNAIN-CINQHJAJDR" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate [Term] id: CHEBI:59317 name: N-acetyl-D-galactosamine-6-phosphocholine def: "The 6-choline phosphate derivative of N-acetyl-D-galactosamine." [] synonym: "2-acetamido-2-deoxy-6-O-{hydroxy[2-(trimethylazaniumyl)ethoxy]phosphoryl}-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H28N2O9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GalNAc-ChoP" RELATED [ChEBI:] synonym: "InChI=1/C13H27N2O9P/c1-8(16)14-10-12(18)11(17)9(24-13(10)19)7-23-25(20,21)22-6-5-15(2,3)4/h9-13,17-19H,5-7H2,1-4H3,(H-,14,16,20,21)/p+1/t9-,10-,11+,12-,13?/m1/s1/fC13H28N2O9P/h14,20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGSHXNQBJVLXRV-KZVICBAWDS" RELATED InChIKey [ChEBI:] xref: CiteXplore:15267227 "PubMed citation" is_a: CHEBI:20960 ! galactose phosphate is_a: CHEBI:36700 ! phosphocholine relationship: has_functional_parent CHEBI:28037 ! N-acetyl-D-galactosamine [Term] id: CHEBI:59318 name: E. coli strain F2513 LPS core oligosaccharide def: "A phosphorylated branched twelve-membered oligosaccharide consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[beta-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2,4-dideoxy-1-O-phosphono-alpha-D-xylo-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Kdop-(2->4)-[beta-D-Galp-(1->3)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [JCBN:] synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:] synonym: "E. coli R4 core" RELATED [ChEBI:] synonym: "InChI=1/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1/f/h117,119,121-122,124-125,127-128,130-131H" RELATED InChI [ChEBI:] synonym: "InChIKey=BHLHOMHGPUEVGI-IMORHICTDU" RELATED InChIKey [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate [Term] id: CHEBI:59319 name: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp def: "A branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end." [] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "alpha-D-Gal(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man" RELATED [ChEBI:] synonym: "C18H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LSAKLQNQHXTPFN-HLJUHOIZBW" RELATED InChIKey [ChEBI:] xref: CiteXplore:7513555 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:5932 name: insulin dithiol is_a: CHEBI:17999 ! protein dithiol [Term] id: CHEBI:59320 name: Salmonella enterica sv. Minnesota LPS core oligosaccharide def: "A phosphorylated branched twelve-membered oligosaccharide consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->6)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno -heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-Kdop-(2->4)-[alpha-D-Galp-(1->6)-[alpha-D-Glup-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Galp-(1->3)]-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P" RELATED [ChEBI:] synonym: "C79H138N2O78P4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C79H138N2O78P4/c80-29-38(103)36(101)26(141-67(29)159-163(130,131)132)12-134-66-30(81)39(104)57(156-160(121,122)123)28(143-66)14-136-78(76(117)118)2-21(153-79(77(119)120)1-15(90)31(96)53(154-79)17(92)4-83)58(56(155-78)19(94)6-85)147-72-50(115)60(64(157-161(124,125)126)54(145-72)18(93)5-84)150-73-51(116)61(65(158-162(127,128)129)55(146-73)20(95)11-133-69-47(112)42(107)45(110)52(144-69)16(91)3-82)149-71-49(114)59(37(102)27(142-71)13-135-68-46(111)40(105)32(97)22(7-86)137-68)148-74-63(44(109)35(100)24(9-88)139-74)152-75-62(43(108)34(99)25(10-89)140-75)151-70-48(113)41(106)33(98)23(8-87)138-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1/f/h117,119,121-122,124-125,127-128,130-131H" RELATED InChI [ChEBI:] synonym: "InChIKey=WGRNNZCUXGUHRJ-ZLJRASBTDM" RELATED InChIKey [ChEBI:] synonym: "Salmonella enterica R1 core" RELATED [ChEBI:] xref: CiteXplore:12716894 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate [Term] id: CHEBI:59321 name: aromatic-L-amino-acid decarboxylase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:59322 name: beta-D-GlupNAc-(1->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glup-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap def: "A branched pentasaccharide comprising an acetylated glucosamine residue, a glucose residue and three rhamnose residues, one of which is at the reducing end." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO23/c1-7-14(37)21(44)26(55-29-13(33-10(4)36)19(42)17(40)11(5-34)51-29)31(49-7)56-27-25(54-30-22(45)20(43)18(41)12(6-35)52-30)16(39)9(3)50-32(27)53-24-15(38)8(2)48-28(47)23(24)46/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=TVQIRVOJYMVJNS-TYQFSLKKDB" RELATED InChIKey [ChEBI:] xref: CiteXplore:16251186 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:59323 name: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "An octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H88N2O34" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C52H88N2O34/c1-11-24(59)32(67)41(45(73)74-11)85-51-42(33(68)25(60)14(4)79-51)86-46-21(53-18(8)56)38(28(63)16(6)75-46)82-49-37(72)40(29(64)17(7)77-49)84-50-44(35(70)27(62)13(3)78-50)88-52-43(34(69)26(61)15(5)80-52)87-47-22(54-19(9)57)39(30(65)20(10-55)81-47)83-48-36(71)31(66)23(58)12(2)76-48/h11-17,20-52,55,58-73H,10H2,1-9H3,(H,53,56)(H,54,57)/t11-,12-,13-,14-,15-,16-,17-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-/m0/s1/f/h53-54H" RELATED InChI [ChEBI:] synonym: "InChIKey=DQBUFOBAJUADCX-NSPUPAAJDF" RELATED InChIKey [ChEBI:] xref: CiteXplore:2438343 "PubMed citation" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:59324 name: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "A tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO18/c1-6-13(31)17(35)21(23(38)39-6)44-26-22(18(36)14(32)8(3)41-26)45-24-11(27-9(4)29)20(15(33)10(5-28)42-24)43-25-19(37)16(34)12(30)7(2)40-25/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=IVMKRQZFPOKFFY-UXEWCDGEDP" RELATED InChIKey [ChEBI:] xref: CiteXplore:2438343 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:59325 name: pneumococcal strain CSR SCS2 polysaccharide def: "A bacterial polysaccharide phosphate composed of a backbone of tetrasaccharide-ribitol repeating units that are linked to each other by a phosphodiester linkage between position 5 of a D-ribitol residue and position 6 of a beta-D-glucopyranosyl residue." [] synonym: "(C40H74N5O29P2)n" RELATED FORMULA [ChEBI:] synonym: "[(->6)-beta-D-Glcp-(1->3)-alpha-AATp-(1->4)-[CHO-P-(O)-6-]-alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->1)-D-ribitol-5-P-(O->)]n" RELATED [ChEBI:] synonym: "C-polysaccharide" RELATED [ChEBI:] xref: CiteXplore:15267227 "PubMed citation" xref: CiteXplore:15620671 "PubMed citation" xref: CiteXplore:8354290 "PubMed citation" is_a: CHEBI:33694 ! biomacromolecule is_a: CHEBI:37639 ! polysaccharide phosphate [Term] id: CHEBI:59326 name: prostaglandin carboxylic acid anion def: "Conjugate base of any prostaglandin." [] synonym: "prostaglandin carboxylic acid anions" RELATED [ChEBI:] is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:59327 name: 4,6-dideoxy-4-(2-methoxypropionamido)-3-C,2-O-dimethyl-L-mannopyranosyl-(1->3)-L-fucopyranose def: "A disaccharide consisting of N-(2-methoxypropionyl)kansosamine linked via a glycosidic bond (of unspecified configuration) to O-3 of L-fucose." [] synonym: "4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl-(1->3)-6-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-3-O-[4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl]-D-galactopyranose" RELATED [IUPAC:] synonym: "C18H33NO10" RELATED FORMULA [ChEBI:] synonym: "COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8+,9?,10+,11-,12+,13+,14+,16?,17?,18-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=WXRMULXJDGUOQT-CQOPGTGMDT" RELATED InChIKey [ChEBI:] synonym: "KanNAcyl(1->3)-L-Fucp" RELATED [ChEBI:] synonym: "N-(2-methoxypropionyl)kansosaminyl-(1->3)-L-fucopyranose" RELATED [ChEBI:] xref: CiteXplore:2411286 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:59328 name: (R)-carbinoxamine def: "The (R)- (inactive) enantiomer of carbinoxamine." [] synonym: "(+)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChEBI:] synonym: "(+)-carbinoxamine" RELATED [ChEBI:] synonym: "(R)-(+)-carbinoxamine" RELATED [ChEBI:] synonym: "2-[(R)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "carbinoxamina" RELATED INN [ChemIDplus:] synonym: "carbinoxamine" RELATED INN [ChemIDplus:] synonym: "carbinoxaminum" RELATED INN [ChemIDplus:] synonym: "CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFSXZCBGQGRNV-MRXNPFEDBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:11793648 "Beilstein Registry Number" xref: DrugBank:DB00748 "DrugBank" is_a: CHEBI:3398 ! carbinoxamine relationship: is_enantiomer_of CHEBI:59329 ! (S)-carbinoxamine [Term] id: CHEBI:59329 name: (S)-carbinoxamine def: "The(S)- (active) enantiomer of carbinoxamine." [] synonym: "(-)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" RELATED [ChemIDplus:] synonym: "(-)-carbinoxamine" RELATED [ChEBI:] synonym: "(S)-(-)-carbinoxamine" RELATED [ChEBI:] synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19ClN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OJFSXZCBGQGRNV-INIZCTEOBF" RELATED InChIKey [ChEBI:] synonym: "levocarbinoxamine" RELATED [ChEBI:] synonym: "rotoxamina" RELATED [ChemIDplus:] synonym: "rotoxamine" RELATED INN [KEGG DRUG:] synonym: "rotoxaminum" RELATED [ChemIDplus:] xref: Beilstein:1541461 "Beilstein Registry Number" xref: ChemIDplus:5560-77-0 "CAS Registry Number" xref: DrugBank:DB00748 "DrugBank" xref: KEGG DRUG:D05769 "KEGG DRUG" xref: NIST Chemistry WebBook:5560-77-0 "CAS Registry Number" xref: Patent:GB905993 "Patent" is_a: CHEBI:3398 ! carbinoxamine relationship: is_enantiomer_of CHEBI:59328 ! (R)-carbinoxamine [Term] id: CHEBI:59330 name: (S)-carbinoxamine maleate def: "The maleic acid salt of (S)-carbinoxamine." [] synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" RELATED [ChEBI:] synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1/f/h;5,7H" RELATED InChI [ChEBI:] synonym: "InChIKey=GVNWHCVWDRNXAZ-UQCVULAIDJ" RELATED InChIKey [ChEBI:] synonym: "levocarbinoxamine maleate" RELATED [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "rotoxamine maleate" RELATED [ChEBI:] xref: Beilstein:5699026 "Beilstein Registry Number" xref: DrugBank:DB00748 "DrugBank" is_a: CHEBI:31353 ! carbinoxamine maleate relationship: has_part CHEBI:59329 ! (S)-carbinoxamine relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug [Term] id: CHEBI:59331 name: mephedrone def: "Propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes." [] synonym: "2-(methylamino)-1-(4-methylphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylephedrone" RELATED [ChEBI:] synonym: "4-methylmethcathinone" RELATED [ChEBI:] synonym: "4-MMC" RELATED [ChEBI:] synonym: "C11H15NO" RELATED FORMULA [ChEBI:] synonym: "CNC(C)C(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YELGFTGWJGBAQU-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:2717770 "Beilstein Registry Number" is_a: CHEBI:26292 ! propanone is_a: CHEBI:35338 ! amphetamines relationship: has_functional_parent CHEBI:425902 ! propiophenone [Term] id: CHEBI:59332 name: 2-aminopropiophenone def: "Propiophenone substituted at the beta-carbon by an amino group." [] synonym: "1-aminoethyl phenyl ketone" RELATED [ChEBI:] synonym: "2-amino-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PUAQLLVFLMYYJJ-UHFFFAOYAB" RELATED InChIKey [ChEBI:] xref: Beilstein:971307 "Beilstein Registry Number" xref: ChemIDplus:5265-18-9 "CAS Registry Number" is_a: CHEBI:26292 ! propanone is_a: CHEBI:32877 ! primary amine relationship: has_functional_parent CHEBI:425902 ! propiophenone [Term] id: CHEBI:59333 name: monoamine alkaloid def: "An alkaloid that contains one amino group connected to an aromatic ring by a two-carbon chain. All monoamines are derived from aromatic amino acids like phenylalanine, tyrosine, tryptophan, and the thyroid hormones by the action of aromatic amino acid decarboxylase enzymes." [] synonym: "monoamine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:59334 name: (R)-carisoprodol def: "The (R)-enantiomer of carisoprodol." [] synonym: "(2R)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChEBI:] synonym: "C12H24N2O4" RELATED FORMULA [ChEBI:] synonym: "carisoprodol" RELATED INN [ChemIDplus:] synonym: "carisoprodolum" RELATED INN [ChemIDplus:] synonym: "CCC[C@](C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m1/s1/f/h14H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OFZCIYFFPZCNJE-VLAWAVAEDF" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00395 "DrugBank" is_a: CHEBI:3419 ! carisoprodol relationship: is_enantiomer_of CHEBI:59336 ! (S)-carisoprodol [Term] id: CHEBI:59335 name: 4-methylpropiophenone def: "Propiophenone bearing a methyl group at C-4." [] synonym: "1-(4-methylphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-tolyl)propan-1-one" RELATED [ChEBI:] synonym: "4'-Methylpropiophenone" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PATYHUUYADUHQS-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "p-methylpropiophenone" RELATED [ChemIDplus:] synonym: "p-Tolyl ethyl ketone" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2042137 "Beilstein Registry Number" xref: ChemIDplus:5337-93-9 "CAS Registry Number" xref: NIST Chemistry WebBook:5337-93-9 "CAS Registry Number" is_a: CHEBI:26292 ! propanone relationship: has_functional_parent CHEBI:425902 ! propiophenone [Term] id: CHEBI:59336 name: (S)-carisoprodol def: "The (S)-enantiomer of carisoprodol." [] synonym: "(2S)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" RELATED [ChEBI:] synonym: "C12H24N2O4" RELATED FORMULA [ChEBI:] synonym: "carisoprodol" RELATED INN [ChemIDplus:] synonym: "carisoprodolum" RELATED INN [ChemIDplus:] synonym: "CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m0/s1/f/h14H,13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OFZCIYFFPZCNJE-DDMSFZFDDK" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00395 "DrugBank" is_a: CHEBI:3419 ! carisoprodol relationship: is_enantiomer_of CHEBI:59334 ! (R)-carisoprodol [Term] id: CHEBI:59337 name: methylamine hydrochloride def: "The hydrochloride formed from methylamine." [] synonym: "[Cl-].C[NH3+]" RELATED SMILES [ChEBI:] synonym: "CH6ClN" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH5N.ClH/c1-2;/h2H2,1H3;1H/fCH6N.Cl/h2H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NQMRYBIKMRVZLB-GJZXXIATCW" RELATED InChIKey [ChEBI:] synonym: "Methanamine, hydrochloride (1:1)" RELATED [ChemIDplus:] synonym: "methanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylammonium chloride" RELATED [ChemIDplus:] synonym: "Monomethylamine hydrochloride" RELATED [ChemIDplus:] synonym: "Monomethylammonium chloride" RELATED [ChemIDplus:] synonym: "N-Methylammonium chloride" RELATED [ChemIDplus:] xref: ChemIDplus:593-51-1 "CAS Registry Number" xref: NIST Chemistry WebBook:593-51-1 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:46850 ! organoammonium salt relationship: has_part CHEBI:59338 ! methylammonium [Term] id: CHEBI:59338 name: methylammonium def: "The protonated form of of methylamine." [] synonym: "C[NH3+]" RELATED SMILES [ChEBI:] synonym: "CH6N" RELATED FORMULA [ChEBI:] synonym: "InChI=1/CH5N/c1-2/h2H2,1H3/p+1/fCH6N/h2H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BAVYZALUXZFZLV-TWYSQQKMCK" RELATED InChIKey [ChEBI:] synonym: "methanaminium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35274 ! ammonium ion relationship: is_conjugate_acid_of CHEBI:16830 ! methylamine [Term] id: CHEBI:59339 name: Brucella sp. O-PS M-antigen def: "A polysaccharide antigen composed of a backbone of penta-(4,6-dideoxy-4-formamido-D-mannopyranose) repeating units that are joined to each other via alpha-(1->2)-linkages." [] synonym: "(C35H55N5O21)n" RELATED FORMULA [ChEBI:] synonym: "Brucella species O-PS M-antigen" RELATED [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59340 name: famoxadone def: "1,3-Oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substitued by methyl and 4-phenoxyphenyl groups. A fungicide, it is highly against spore germination and mycelial growth of sensitive fungi, and is used in agriculture for the control of various fungal diseases." [] synonym: "(RS)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione" RELATED [IUPAC:] synonym: "3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione" RELATED [ChEBI:] synonym: "5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18N2O4" RELATED FORMULA [ChEBI:] synonym: "CC1(OC(=O)N(Nc2ccccc2)C1=O)c1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCSBWNGDMYFCW-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:8433245 "Beilstein Registry Number" xref: ChemIDplus:131807-57-3 "CAS Registry Number" xref: Patent:US4957933 "Patent" is_a: CHEBI:55374 ! oxazolidinone relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33286 ! agrochemical [Term] id: CHEBI:59342 name: Brucella sp. O-PS A-antigen def: "An aminoglycan composed of repeating 4,6-dideoxy-4-formamido-D-mannopyranose units joined by alpha-(1->2)-linkages." [] synonym: "Brucella species O-PS A-antigen" RELATED [ChEBI:] synonym: "C14H22N2O9" RELATED FORMULA [ChEBI:] synonym: "poly[alpha-(1->2)-4,6-dideoxy-4-formamido-D-mannopyranose]" RELATED [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:22506 ! aminoglycan relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59343 name: cefditoren def: "A broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections." [] synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H18N6O5S3" RELATED FORMULA [ChEBI:] synonym: "cefditoren" RELATED INN [ChemIDplus:] synonym: "InChI=1/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1/f/h23,28H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=KMIPKYQIOVAHOP-MLFGPPKLDZ" RELATED InChIKey [ChEBI:] xref: Beilstein:8174297 "Beilstein Registry Number" xref: ChemIDplus:104145-95-1 "CAS Registry Number" xref: DrugBank:DB01066 "DrugBank" xref: KEGG DRUG:D07639 "KEGG DRUG" xref: Patent:EP475610 "Patent" xref: Patent:US4839650 "Patent" is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:33575 ! carboxylic acid relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:59344 name: alpha-D-Ko-(2->4)-alpha-D-Kdo def: "A disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; forming part of the core structure of bacterial lipopolysaccharides." [] synonym: "3-deoxy-4-O-D-glycero-alpha-D-talo-oct-2-ulopyranonosyl-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C16H26O16" RELATED FORMULA [ChEBI:] synonym: "D-glycero-alpha-D-talo-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid" RELATED [ChEBI:] synonym: "InChI=1/C16H26O16/c17-2-4(19)10-7(21)6(1-15(29,31-10)13(25)26)30-16(14(27)28)12(24)9(23)8(22)11(32-16)5(20)3-18/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8-,9+,10-,11-,12+,15-,16-/m1/s1/f/h25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=OZSDTCNDYACQHT-MSVABKNUDC" RELATED InChIKey [ChEBI:] synonym: "Ko(2-4)Kdo" RELATED [ChEBI:] synonym: "Ko-(2->4)-Kdo" RELATED [ChEBI:] xref: CiteXplore:12537694 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59345 name: 5,6,7,8-tetrahydrosarcinapterin def: "The L-glutamide of 5,6,7,8-tetrahydromethanopterin." [] synonym: "[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "C35H52N7O19P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1/f/h38-39,42,45,47,54,56H,36H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DOMRFGVDYQUXCH-NZHFCUNRDN" RELATED InChIKey [ChEBI:] synonym: "Tetrahydrosarcinapterin" RELATED [ChemIDplus:] xref: ChemIDplus:137360-17-9 "CAS Registry Number" is_a: CHEBI:26914 ! tetrahydromethanopterin [Term] id: CHEBI:59346 name: S-(2-boronoethyl)-L-cysteine def: "L-cysteine substituted at sulfur by a 2-boronoethyl group." [] synonym: "(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]thio}propanoic acid" RELATED [IUPAC:] synonym: "(2R)-2-amino-3-{[2-boronoethyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[2-boronoethyl]thio}propanoic acid" RELATED [IUPAC:] synonym: "BEC" RELATED [ChEBI:] synonym: "C5H12BNO4S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=OTJHLDXXJHAZTN-PLBDYLFSDC" RELATED InChIKey [ChEBI:] synonym: "N[C@@H](CSCCB(O)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(2-boronoethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2-(dihydroxyboryl)ethyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:16141327 "PubMed citation" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:38278 ! organoboron compound relationship: has_functional_parent CHEBI:17561 ! L-cysteine [Term] id: CHEBI:59347 name: alpha-D-Kdo-(2->4)-alpha-D-Ko def: "A disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; found in core structure of bacterial lipopolysaccharides." [] synonym: "4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C16H26O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H26O16/c17-2-5(20)9-7(22)4(19)1-15(30-9,13(25)26)31-11-8(23)10(6(21)3-18)32-16(29,12(11)24)14(27)28/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8+,9-,10-,11+,12+,15+,16-/m1/s1/f/h25,27H" RELATED InChI [ChEBI:] synonym: "InChIKey=OUFBUVNSKCQBDP-ZRNSZYDVDZ" RELATED InChIKey [ChEBI:] synonym: "Kdo(2-4)Ko" RELATED [ChEBI:] synonym: "Kdo(2->4)Ko" RELATED [ChEBI:] xref: CiteXplore:12537694 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59348 name: alpha-D-Ko def: "An octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo)." [] synonym: "[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C8H14O9" RELATED FORMULA [ChEBI:] synonym: "D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=GQQWVQCNFJXTNV-MKEMCUNJDW" RELATED InChIKey [ChEBI:] synonym: "Ko" RELATED [ChEBI:] xref: CiteXplore:12537694 "PubMed citation" is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:33919 ! aldooctose [Term] id: CHEBI:59349 name: cefepime(1+) def: "The conjugate acid of cefepime." [] synonym: "1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C19H25N6O5S2" RELATED FORMULA [ChEBI:] synonym: "cefepime conjugate acid" RELATED [ChEBI:] synonym: "InChI=1/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1/fC19H25N6O5S2/h22,28H,20H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HVFLCNVBZFFHBT-CMDAUKEIDO" RELATED InChIKey [ChEBI:] xref: Beilstein:5196242 "Beilstein Registry Number" is_a: CHEBI:23066 ! cephalosporin relationship: is_conjugate_acid_of CHEBI:478164 ! cefepime [Term] id: CHEBI:59350 name: 2-hydroxychromene-2-carboxylate def: "Conjugate base of 2-hydroxy-2H-chromene-2-carboxylic acid." [] synonym: "2-hydroxy-2H-chromene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1/fC10H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGYIZQLNYONEFJ-CCQFHNRGCG" RELATED InChIKey [ChEBI:] synonym: "OC1(Oc2ccccc2C=C1)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:38674 ! chromenemonocarboxylate relationship: is_conjugate_base_of CHEBI:28992 ! 2-hydroxychromene-2-carboxylic acid [Term] id: CHEBI:59352 name: chromenemonocarboxylic acid def: "A chromene compound having a single carboxylic acid function at an unspecified position." [] synonym: "chromenemonocarboxylic acids" RELATED [ChEBI:] is_a: CHEBI:23232 ! chromenes is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:59353 name: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate def: "Conjugate base of (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid." [] synonym: "(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+/fC10H7O4/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMXOGGUFCBUALL-BHFQENMTDP" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1\\C=C\\C(=O)C([O-])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:59354 ! (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid [Term] id: CHEBI:593538 name: N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide alt_id: CHEBI:44802 alt_id: CHEBI:572327 is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:48438 ! pyrimidinecarboxamide [Term] id: CHEBI:59354 name: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid def: "A pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry." [] synonym: "(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxybenzalpyruvate" RELATED [ChemIDplus:] synonym: "4-(2-Hydroxyphenyl)-2-oxo-3-butenoic acid" RELATED [ChemIDplus:] synonym: "C10H8O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=HMXOGGUFCBUALL-YVSXYZIJDQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)\\C=C\\c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "ortho-Hydroxybenzalpyruvate" RELATED [ChemIDplus:] xref: Beilstein:2692063 "Beilstein Registry Number" xref: ChemIDplus:90293-62-2 "CAS Registry Number" is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:59353 ! (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate [Term] id: CHEBI:59355 name: alpha-L-Rha-(1->3)-beta-D-GlcNAc def: "An important disaccharide fragment of some bacterial cell wall lipopolysaccharides." [] synonym: "2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glycopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->3)-beta-D-GlcNAc" EXACT [ChEBI:] synonym: "alpha-L-Rhap-(1->3)-beta-D-GlcpNAc" RELATED [ChEBI:] synonym: "C14H25NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=TUXVLTYUDHJDAL-DRHVRHCEDO" RELATED InChIKey [ChEBI:] xref: CiteXplore:15979596 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:59356 name: 7-(3-methylbut-2-enyl)-L-tryptophan def: "The 7-(3,3-dimethylallyl) derivative of L-tryptophan." [] synonym: "7-(3-methylbut-2-en-1-yl)-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)=CCc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=OLFAGKNOXHVNHG-YSURXRAFDK" RELATED InChIKey [ChEBI:] is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:47994 ! L-tryptophan derivative [Term] id: CHEBI:59357 name: beta-D-GalpNAc-(1->4)-alpha-D-GalpNAc def: "Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria." [] synonym: "2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranose" RELATED [ChEBI:] synonym: "beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->4)-alpha-D-2-acetamido-2-deoxy-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GalNAc-(1->4)-alpha-D-GalNAc" RELATED [ChEBI:] synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16+/m1/s1/f/h17-18H" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOJPCSDOXYJJF-AKANBINEDL" RELATED InChIKey [ChEBI:] xref: CiteXplore:16736109 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59358 name: cefotetan(2-) def: "The dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan." [] synonym: "(6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C17H15N7O8S4" RELATED FORMULA [ChEBI:] synonym: "cefotetan dianion" RELATED [ChEBI:] synonym: "InChI=1/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/b12-6-/t13?,15-,17+/m1/s1/fC17H15N7O8S4/h19H,18H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=SRZNHPXWXCNNDU-APRJCKPTDD" RELATED InChIKey [ChEBI:] xref: Beilstein:5701969 "Beilstein Registry Number" is_a: CHEBI:38711 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:3499 ! cefotetan [Term] id: CHEBI:59359 name: hexacarboxylic acid is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:59360 name: hexacarboxylic acid anion is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:59361 name: scalarin def: "A scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida)." [] synonym: "(17a(1)R)-12alpha-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "(19R)-12alpha-acetyloxy-19-hydroxy-5alpha-scalarane-20,19-carbolactone" RELATED [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C27H40O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20-,21+,23+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLFJWLVMFJQJEU-HWOCEHATBM" RELATED InChIKey [ChEBI:] xref: Beilstein:2824619 "Beilstein Registry Number" is_a: CHEBI:59370 ! scalarane sesterterpenoid relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:59362 name: 4,6-(1'-carboxyethylidene)-3-O-methyl-beta-D-glucopyranose alt_id: CHEBI:41529 def: "A derivative of beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions." [] synonym: "4,6-O-[(1S)-1-carboxyethylidene]-O-methyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O8" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "GPL-8 terminal monosaccharide" RELATED [ChEBI:] synonym: "InChI=1/C10H16O8/c1-10(9(13)14)16-3-4-6(18-10)7(15-2)5(11)8(12)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7-,8-,10+/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=RKOWTPQPVCUEFB-NWLOPMCBDH" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:35381 ! monosaccharide relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:59364 name: 2,4-di-O-methyl-alpha-L-fucopyranose def: "The 2,4-di-O-methyl derivative of alpha-L-fucopyranose." [] synonym: "2,4-di-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-di-O-methyl-alpha-L-fucose" RELATED [ChEBI:] synonym: "6-deoxy-2,4-di-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GPL-26 terminal monosaccharide" RELATED [ChEBI:] synonym: "InChI=1/C8H16O5/c1-4-6(11-2)5(9)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5+,6+,7-,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DEZVZPAUENCSBH-FMGWEMOIBH" RELATED InChIKey [ChEBI:] xref: Beilstein:5730196 "Beilstein Registry Number" xref: CiteXplore:1284113 "PubMed citation" is_a: CHEBI:35381 ! monosaccharide relationship: has_functional_parent CHEBI:42548 ! alpha-L-fucose [Term] id: CHEBI:59365 name: 4-O-methyl-alpha-L-Rhap-(1->4)-2-O-methyl-alpha-L-Fucp def: "A disaccharide consisting of 2-O-methyl-alpha-L-fucopyranose having a 4-O-methyl-alpha-L-rhamnopyranosyl residue attached at the 4-position." [] synonym: "4-O-(4-O-methyl-alpha-L-rhamnopyranosyl)-2-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-methyl-alpha-L-Rha-(1->4)-2-O-methyl-alpha-L-Fuc" RELATED [ChEBI:] synonym: "6-deoxy-4-O-(6-deoxy-4-O-methyl-alpha-L-mannopyranosyl)-2-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rhap4Me-(1->4)-alpha-L-Fucp2Me" RELATED [JCBN:] synonym: "C14H26O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]2O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GPL-4 terminal disaccharide" RELATED [ChEBI:] synonym: "InChI=1/C14H26O9/c1-5-10(19-3)7(15)8(16)14(22-5)23-11-6(2)21-13(18)12(20-4)9(11)17/h5-18H,1-4H3/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LBSDZLHHISPQFD-BRPGEPNHBM" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59366 name: glycosylfucose is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59367 name: scalarane def: "A hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids." [] synonym: "4,4,8,17,17a-pentamethyl-17a-homoandrostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H44" RELATED FORMULA [ChEBI:] synonym: "CC1CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@@]23C)C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H44/c1-17-9-10-20-23(5,18(17)2)15-12-21-24(6)14-8-13-22(3,4)19(24)11-16-25(20,21)7/h17-21H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,23-,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVFFAMRIFGYUEO-NWZCTALXBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35192 ! sesterterpene [Term] id: CHEBI:59368 name: 4-O-methyl-alpha-L-rhamnopyranose def: "The 4-O-methyl derivative of alpha-L-rhamnopyranose." [] synonym: "4-O-methyl-alpha-L-Rha" RELATED [ChEBI:] synonym: "4-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-methyl-alpha-L-Rhap" RELATED [ChEBI:] synonym: "6-deoxy-4-O-methyl-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GPL-4 terminal monosaccharide" RELATED [ChEBI:] synonym: "InChI=1/C7H14O5/c1-3-6(11-2)4(8)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OMQXLHQOYBBLDL-NEVCITSRBO" RELATED InChIKey [ChEBI:] xref: Beilstein:2499867 "Beilstein Registry Number" xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:35381 ! monosaccharide relationship: has_functional_parent CHEBI:27907 ! alpha-L-rhamnose [Term] id: CHEBI:59369 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc def: "The core polysaccharide sequence for the O-antigen of the Gram-negative bacterium Shigella flexneri." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "AB(E)CD" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H55NO23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO23/c1-7-14(37)18(41)21(44)29(48-7)56-27-20(43)15(38)8(2)49-32(27)55-26-23(46)31(54-25-13(33-10(4)36)28(47)51-12(6-35)17(25)40)50-9(3)24(26)53-30-22(45)19(42)16(39)11(5-34)52-30/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30+,31-,32-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXNPSRDNMSLDMC-UFKBRKCUDP" RELATED InChIKey [ChEBI:] xref: CiteXplore:16424198 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:59370 name: scalarane sesterterpenoid def: "A class of sesterterpenoids based on the structure of the hypothetical sesterterpene scalarane." [] is_a: CHEBI:26660 ! sesterterpenoid [Term] id: CHEBI:59371 name: 4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranose def: "A glycosylrhamnose consisting of alpha-L-rhamnopyranose having a 4-O-acetyl-2,3-di-O-methyl-alpha-L-galactopyranosyl residue attached at the 3-position." [] synonym: "3-O-(4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(4-O-acetyl-6-deoxy-2,3-di-O-methyl-alpha-L-galactopyranosyl)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fuc-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fucp-(1->3)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "Acetyl-GPL-2 terminal disaccharide" RELATED [ChEBI:] synonym: "C16H28O10" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28O10/c1-6-9(18)12(10(19)15(20)23-6)26-16-14(22-5)13(21-4)11(7(2)24-16)25-8(3)17/h6-7,9-16,18-20H,1-5H3/t6-,7-,9-,10+,11+,12+,13+,14-,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFMCJDANIUEKGZ-DPZNFSIDBH" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:55333 ! glycosylrhamnose [Term] id: CHEBI:59372 name: 4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose def: "The 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose." [] synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fuc" RELATED [ChEBI:] synonym: "4-Ac-2,3-di-O-Me-alpha-L-Fucp" RELATED [ChEBI:] synonym: "4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-acetyl-6-deoxy-2,3-di-O-methyl-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "GPL-9I terminal monosaccharide" RELATED [ChEBI:] synonym: "InChI=1/C10H18O6/c1-5-7(16-6(2)11)8(13-3)9(14-4)10(12)15-5/h5,7-10,12H,1-4H3/t5-,7+,8+,9-,10+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HDQIKPACOGFNOV-VEFXURFABF" RELATED InChIKey [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:35381 ! monosaccharide relationship: has_functional_parent CHEBI:42548 ! alpha-L-fucose [Term] id: CHEBI:59373 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp def: "The decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide are joined end to end via beta-(1->2) linkages." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "[AB(E)CD]2" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)--beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C64H108N2O45" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C64H108N2O45/c1-13-27(73)35(81)41(87)57(93-13)110-53-39(85)29(75)14(2)94-62(53)107-51-45(91)61(98-18(6)47(51)104-59-43(89)37(83)32(78)22(10-68)102-59)106-49-26(66-20(8)72)56(100-24(12-70)34(49)80)109-52-38(84)28(74)16(4)96-64(52)111-54-40(86)30(76)15(3)95-63(54)108-50-44(90)60(105-48-25(65-19(7)71)55(92)99-23(11-69)33(48)79)97-17(5)46(50)103-58-42(88)36(82)31(77)21(9-67)101-58/h13-18,21-64,67-70,73-92H,9-12H2,1-8H3,(H,65,71)(H,66,72)/t13-,14-,15-,16-,17-,18-,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+,60-,61-,62-,63-,64-/m0/s1/f/h65-66H" RELATED InChI [ChEBI:] synonym: "InChIKey=VRTJMHRRLHIZRE-YPCVGAALDO" RELATED InChIKey [ChEBI:] is_a: CHEBI:22483 ! amino oligosaccharide [Term] id: CHEBI:59374 name: GPL-8 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C81H140N4O26" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C81H140N4O26/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98)/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-/m0/s1/f/h82-85,97H" RELATED InChI [ChEBI:] synonym: "InChIKey=VXEOELADGOPKRL-GWWMOTTLDS" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 ! glycopeptidolipid relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59375 name: glycopeptidolipid def: "Any compound composed of carbohydrate, lipid and peptide components." [] synonym: "glycopeptidolipids" RELATED [ChEBI:] is_a: CHEBI:24396 ! glycopeptide is_a: CHEBI:46895 ! lipopeptide [Term] id: CHEBI:59376 name: GPL-4 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C85H150N4O27" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C85H150N4O27/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(90)48-61(91)88-60(47-58-44-41-40-42-45-58)79(101)89-62(80(102)87-51(3)78(100)86-50(2)49-107-81-70(99)75(105-12)73(104-11)57(9)111-81)52(4)108-85-77(65(94)63(92)53(5)110-85)116-83-69(98)74(64(93)54(6)109-83)115-84-76(106-13)68(97)72(56(8)113-84)114-82-67(96)66(95)71(103-10)55(7)112-82/h40-42,44-45,50-57,59-60,62-77,81-85,90,92-99H,14-39,43,46-49H2,1-13H3,(H,86,100)(H,87,102)(H,88,91)(H,89,101)/t50-,51+,52+,53-,54-,55-,56-,57-,59?,60+,62+,63+,64-,65+,66-,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77+,81?,82-,83-,84-,85?/m0/s1/f/h86-89H" RELATED InChI [ChEBI:] synonym: "InChIKey=BVHLFTVZNYUIFN-GUPPCYETDI" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 ! glycopeptidolipid relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59377 name: acetyl-GPL-2 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C81H142N4O24" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C81H142N4O24/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(87)48-61(88)84-60(47-58-44-41-40-42-45-58)76(95)85-62(77(96)83-51(3)75(94)82-50(2)49-101-78-67(93)71(98-11)68(97-10)55(7)105-78)52(4)102-80-72(65(91)63(89)53(5)104-80)109-79-66(92)70(64(90)54(6)103-79)108-81-74(100-13)73(99-12)69(56(8)106-81)107-57(9)86/h40-42,44-45,50-56,59-60,62-74,78-81,87,89-93H,14-39,43,46-49H2,1-13H3,(H,82,94)(H,83,96)(H,84,88)(H,85,95)/t50-,51+,52+,53-,54-,55-,56-,59?,60+,62+,63+,64-,65+,66+,67+,68-,69+,70+,71-,72+,73+,74-,78?,79-,80?,81-/m0/s1/f/h82-85H" RELATED InChI [ChEBI:] synonym: "InChIKey=HIPHWDZPUSZGPV-VWSDDZSNDM" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 ! glycopeptidolipid relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59378 name: GPL-9I def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C95H164N4O34" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C95H164N4O34/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46-49-63(101)51-65(102)98-64(50-62-47-44-43-45-48-62)87(111)99-66(88(112)97-54(3)86(110)96-53(2)52-121-90-73(109)78(116-12)74(115-11)58(7)125-90)55(4)122-93-80(69(105)67(103)56(5)124-93)132-92-72(108)77(68(104)57(6)123-92)130-94-85(120-16)82(118-14)76(60(9)127-94)129-91-71(107)70(106)79(83(133-91)89(113)114)131-95-84(119-15)81(117-13)75(59(8)126-95)128-61(10)100/h43-45,47-48,53-60,63-64,66-85,90-95,101,103-109H,17-42,46,49-52H2,1-16H3,(H,96,110)(H,97,112)(H,98,102)(H,99,111)(H,113,114)/t53-,54+,55+,56-,57-,58-,59-,60-,63?,64+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80+,81+,82+,83-,84-,85-,90?,91+,92-,93?,94-,95-/m0/s1/f/h96-99,113H" RELATED InChI [ChEBI:] synonym: "InChIKey=IJTNVWGLWCEVOF-CMBWAWSJDN" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 ! glycopeptidolipid relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59379 name: [->2]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-[1->]3 def: "The pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide are joined end to end via beta-(1->2) linkages." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "[->2]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-[1->]3" RELATED [ChEBI:] synonym: "[->2][AB(E)CD]-[1->]3" RELATED [ChEBI:] synonym: "[AB(E)CD]3" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C96H161N3O67" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C96H161N3O67/c1-19-40(109)52(121)61(130)85(138-19)164-79-58(127)43(112)20(2)139-92(79)159-75-66(135)90(145-26(8)69(75)154-87-63(132)54(123)47(116)32(14-101)151-87)157-72-38(98-29(11)107)83(148-35(17-104)50(72)119)163-78-57(126)42(111)24(6)143-96(78)166-81-60(129)45(114)22(4)141-94(81)161-76-67(136)91(146-27(9)70(76)155-88-64(133)55(124)48(117)33(15-102)152-88)158-73-39(99-30(12)108)84(149-36(18-105)51(73)120)162-77-56(125)41(110)23(5)142-95(77)165-80-59(128)44(113)21(3)140-93(80)160-74-65(134)89(156-71-37(97-28(10)106)82(137)147-34(16-103)49(71)118)144-25(7)68(74)153-86-62(131)53(122)46(115)31(13-100)150-86/h19-27,31-96,100-105,109-137H,13-18H2,1-12H3,(H,97,106)(H,98,107)(H,99,108)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-/m0/s1/f/h97-99H" RELATED InChI [ChEBI:] synonym: "InChIKey=AIBPKQGGGUHZAL-QTZNRSLVDX" RELATED InChIKey [ChEBI:] xref: CiteXplore:16424198 "PubMed citation" is_a: CHEBI:22483 ! amino oligosaccharide [Term] id: CHEBI:59380 name: GPL-26 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C92H160N4O33" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C92H160N4O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-60(97)49-62(98)95-61(48-59-45-42-41-43-46-59)84(109)96-63(85(110)94-52(3)83(108)93-51(2)50-118-87-72(107)77(115-12)75(114-11)58(9)122-87)53(4)119-92-81(66(101)64(99)54(5)121-92)128-89-71(106)76(65(100)55(6)120-89)126-90-80(117-14)70(105)74(57(8)124-90)125-88-68(103)67(102)78(82(129-88)86(111)112)127-91-79(116-13)69(104)73(113-10)56(7)123-91/h41-43,45-46,51-58,60-61,63-82,87-92,97,99-107H,15-40,44,47-50H2,1-14H3,(H,93,108)(H,94,110)(H,95,98)(H,96,109)(H,111,112)/t51-,52+,53+,54-,55-,56-,57-,58-,60?,61+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80-,81+,82-,87?,88+,89-,90-,91-,92?/m0/s1/f/h93-96,111H" RELATED InChI [ChEBI:] synonym: "InChIKey=UVDPDRXNCSPPTD-DNHOUHOPDQ" RELATED InChIKey [ChEBI:] xref: CiteXplore:1284113 "PubMed citation" is_a: CHEBI:59375 ! glycopeptidolipid relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59381 name: GPL-25 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C93H161N5O33" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C93H161N5O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-61(100)49-63(101)97-62(48-60-45-42-41-43-46-60)85(112)98-65(86(113)95-52(3)84(111)94-51(2)50-120-88-74(110)78(117-12)76(116-11)58(9)125-88)54(5)122-93-82(69(105)66(102)55(6)124-93)130-90-73(109)77(67(103)56(7)123-90)128-92-81(119-14)72(108)75(57(8)126-92)127-89-71(107)70(106)79(83(131-89)87(114)115)129-91-80(118-13)68(104)64(53(4)121-91)96-59(10)99/h41-43,45-46,51-58,61-62,64-83,88-93,100,102-110H,15-40,44,47-50H2,1-14H3,(H,94,111)(H,95,113)(H,96,99)(H,97,101)(H,98,112)(H,114,115)/t51-,52+,53-,54+,55-,56-,57-,58-,61?,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80-,81-,82+,83-,88?,89+,90-,91-,92-,93?/m0/s1/f/h94-98,114H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITEFOUARIRZXCU-RWATXHKNDH" RELATED InChIKey [ChEBI:] xref: CiteXplore:1284113 "PubMed citation" is_a: CHEBI:59375 ! glycopeptidolipid relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59382 name: alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc def: "A branched tetrasaccharide with antigenic properties, derived from the Shigella liposaccharide O-antigen." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "B(E)CD" RELATED [ChEBI:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO19/c1-6-12(31)15(34)17(36)24(40-6)46-22-19(38)26(45-21-11(27-8(3)30)23(39)42-10(5-29)14(21)33)41-7(2)20(22)44-25-18(37)16(35)13(32)9(4-28)43-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=UUQJMDNZQAFCGI-TXNPIYTQDA" RELATED InChIKey [ChEBI:] xref: CiteXplore:16424198 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59383 name: 2-Me-alpha-D-Fucp4NAc-(1->4)-beta-D-GlcpA def: "An amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position." [] synonym: "2-Me-alpha-L-Fuc4NAc-(1->4)-beta-D-GlcA" RELATED [ChEBI:] synonym: "4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid" RELATED [IUPAC:] synonym: "4-acetamido-4-deoxy-2-O-methyl-alpha-L-fucopyranosyl-(1->4)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-(4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl)-beta-D-glucopyranuronic acid" RELATED [ChEBI:] synonym: "4-O-(4-acetamido-4-deoxy-2-O-methyl-alpha-L-fucopyranosyl)-beta-D-glucopyranuronic acid" RELATED [ChEBI:] synonym: "C15H25NO11" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "GPL-25 terminal disaccharide" RELATED [ChEBI:] synonym: "InChI=1/C15H25NO11/c1-4-6(16-5(2)17)7(18)11(24-3)15(25-4)27-10-8(19)9(20)14(23)26-12(10)13(21)22/h4,6-12,14-15,18-20,23H,1-3H3,(H,16,17)(H,21,22)/t4-,6+,7+,8+,9+,10-,11-,12-,14+,15-/m0/s1/f/h16,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNQNSKKTSAQQTD-BKENGRCSDC" RELATED InChIKey [ChEBI:] xref: CiteXplore:1284113 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide relationship: has_functional_parent CHEBI:28860 ! beta-D-glucuronic acid [Term] id: CHEBI:59384 name: alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap def: "A branched tetrasaccharide with antigenic properties, derived from the Shigella liposaccharide O-antigen." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "B(E)CDA" RELATED [ChEBI:] synonym: "C32H55NO23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO23/c1-7-15(38)20(43)27(28(47)48-7)56-29-13(33-10(4)36)25(17(40)12(6-35)51-29)54-32-23(46)26(55-30-21(44)18(41)14(37)8(2)49-30)24(9(3)50-32)53-31-22(45)19(42)16(39)11(5-34)52-31/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=RCPQNVAYNPZLHX-QSYHDWJFDM" RELATED InChIKey [ChEBI:] xref: CiteXplore:16424198 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59385 name: Ac-Asp-Glu-Val-Asp-H def: "A tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7." [] synonym: "[H]C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "Ac-DEVD-CHO" RELATED [ChEBI:] synonym: "C20H30N4O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1/f/h21-24,27,29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=UMBVAPCONCILTL-CLSSPXCIDK" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-L-valinamide" RELATED [IUPAC:] synonym: "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-valinamide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48030 ! tetrapeptide relationship: has_role CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:59386 name: 2-O-(alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol def: "A glycosylphosphatidylinositol compound consisting of D-mannopyranose joined to 1-phosphatidyl-1D-myo-inositol via an alpha-(1->2)-linkage." [] synonym: "mannosylphosphatidylinositol" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP(O)(=O)OCC(COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Phosphatidylinositol mannoside" RELATED [ChEBI:] synonym: "PIM" RELATED [ChEBI:] xref: CiteXplore:1702433 "PubMed citation" xref: CiteXplore:7772860 "PubMed citation" is_a: CHEBI:59466 ! phosphatidylinositol mannoside [Term] id: CHEBI:59387 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp def: "An amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence." [] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGVHVNDLCYSGNE-XTVILQEADS" RELATED InChIKey [ChEBI:] synonym: "Paragloboside trisaccharide" RELATED [ChEBI:] xref: Beilstein:4620254 "Beilstein Registry Number" xref: CiteXplore:8678291 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide [Term] id: CHEBI:59388 name: alpha-GalNAc-(1->2)-alpha-D-glycero-D-manno-Hep-(1->6)-alpha-D-GlcN def: "A distal, trisaccharide fragment of the P. penneri 8 LPS core region which constitutes a common epitope for the genus." [] synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "alpha-GalpNAc-(1->2)-alpha-D-glycero-D-manno-Hepp-(1->6)-alpha-D-GlcpN" RELATED [ChEBI:] synonym: "C21H38N2O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H38N2O16/c1-5(26)23-10-14(31)11(28)7(3-25)37-20(10)39-18-16(33)15(32)17(6(27)2-24)38-21(18)35-4-8-12(29)13(30)9(22)19(34)36-8/h6-21,24-25,27-34H,2-4,22H2,1H3,(H,23,26)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15+,16+,17-,18+,19+,20-,21+/m1/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=SNOIWCQANKMXDZ-PGNOZRIYDX" RELATED InChIKey [ChEBI:] xref: CiteXplore:18373243 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide [Term] id: CHEBI:59389 name: glycophytoceramide def: "A phytoceramide having at least one glycosyl group attached to either of its hydroxy groups." [] synonym: "glycophytoceramides" RELATED [ChEBI:] is_a: CHEBI:31998 ! phytoceramide [Term] id: CHEBI:59390 name: cephalexin sodium def: "The sodium salt of cephalexin." [] synonym: "[Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N3NaO4S" RELATED FORMULA [ChEBI:] synonym: "cefalexin sodium" RELATED [ChEBI:] synonym: "InChI=1/C16H17N3O4S.Na/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);/q;+1/p-1/t10-,11-,15-;/m1./s1/fC16H16N3O4S.Na/h18H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NZDYPHVJLWMLJI-GBOWKOPIDY" RELATED InChIKey [ChEBI:] synonym: "sodium (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8376600 "Beilstein Registry Number" xref: DrugBank:DB00567 "DrugBank" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59392 ! cephalexin(1-) [Term] id: CHEBI:59391 name: L-glycero-alpha-D-manno-heptosyl-(1->7)-L-glycero-alpha-D-manno-heptosyl group def: "A diglycosyl group consisting of two L-glycero-alpha-D-manno-heptopyranosyl residues joined by a (1->7)-linkage." [] synonym: "7-O-L-glycero-alpha-D-manno-heptopyranosyl-L-glycero-alpha-D-manno-heptopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25O12" RELATED FORMULA [ChEBI:] synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl group" RELATED [ChEBI:] xref: CiteXplore:1383323 "PubMed citation" is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:59392 name: cephalexin(1-) def: "The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin." [] synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H16N3O4S" RELATED FORMULA [ChEBI:] synonym: "cefalexin anion" RELATED [ChEBI:] synonym: "cefalexin(1-)" RELATED [ChEBI:] synonym: "cephalexin anion" RELATED [ChEBI:] synonym: "InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1/fC16H16N3O4S/h18H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAIPMKNFIOOWCQ-VPNILPKVDW" RELATED InChIKey [ChEBI:] xref: Beilstein:8358366 "Beilstein Registry Number" is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:3534 ! cephalexin [Term] id: CHEBI:59393 name: alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp def: "An amino disaccharide consisting of an alpha-D-glucose residue haing an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position." [] synonym: "2-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GlcNAc-(1->2)-alpha-D-Glc" RELATED [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14-/m1/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=KGSIOYQZUFTKHO-ZEACSTRJDQ" RELATED InChIKey [ChEBI:] synonym: "Salmonella outer core terminal disaccharide" RELATED [ChEBI:] xref: Beilstein:8364777 "Beilstein Registry Number" xref: CiteXplore:2432013 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:59394 name: P. mirabilis O29 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched tetrasaccharide repeating units that are joined to each other via beta-(1->3)-linkages." [] synonym: "(C30H47N3O22)n" RELATED FORMULA [ChEBI:] synonym: "[(->3)beta-D-GalNAc-(1->4)-[alpha-D-GalNAc-(1->3)]-beta-D-GalNAc(1->4)-beta-D-GlcA(1->)]n" RELATED [ChEBI:] synonym: "[(->3)beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-(1->3)]-beta-D-GalpNAc(1->4)-beta-D-GlcpA(1->)]n" RELATED [ChEBI:] synonym: "P. mirabilis O29 O-PS repeating unit" RELATED [ChEBI:] synonym: "Proteus mirabilis O29 O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:10456314 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59395 name: beta-D-Glcp(1->6)-alpha-D-GlcpNAc-(1->3)-alpha-L-QuipNAc-beta-D-GlcpNAc def: "A linear tetrasaccharide which forms an important epitope of the Proteus vulgaris O-specific polysaccharide." [] synonym: "beta-D-Glc(1->6)-alpha-D-GlcNAc-(1->3)-alpha-L-QuiNAc-(1->3)-beta-D-GlcNAc" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2,6-dideoxy-alpha-L-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-L-quinovopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "C30H51N3O20" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H51N3O20/c1-8-18(39)26(17(33-11(4)38)29(48-8)52-25-16(32-10(3)37)27(46)49-13(6-35)21(25)42)53-28-15(31-9(2)36)22(43)20(41)14(51-28)7-47-30-24(45)23(44)19(40)12(5-34)50-30/h8,12-30,34-35,39-46H,5-7H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t8-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1/f/h31-33H" RELATED InChI [ChEBI:] synonym: "InChIKey=RYMCGYAKPWLKRR-GALBMYTJDB" RELATED InChIKey [ChEBI:] xref: CiteXplore:1715274 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59396 name: P. mirabilis O24 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched tetrasaccharide repeating units that are joined to each other via beta-(1->3)-linkages." [] synonym: "(C30H49N3O21)n" RELATED FORMULA [ChEBI:] synonym: "[(->3)beta-D-GalNAc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GalNAc(1->4)-beta-D-GlcNAc(1->)]n" RELATED [ChEBI:] synonym: "[(->3)beta-D-GalpNAc-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc(1->4)-beta-D-GlcpNAc(1->)]n" RELATED [ChEBI:] synonym: "P. mirabilis O24 O-PS repeating unit" RELATED [ChEBI:] synonym: "Proteus mirabilis O24 O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:10456314 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59397 name: P. mirabilis O43 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->4)-linkages." [] synonym: "(C26H39NO23)n" RELATED FORMULA [ChEBI:] synonym: "[(->4)-alpha-D-GalA-(1->3)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->4)-alpha-D-Glc(1->)]n" RELATED [ChEBI:] synonym: "[(->4)-alpha-D-GalpA-(1->3)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->4)-alpha-D-Glcp(1->)]n" RELATED [ChEBI:] synonym: "P. mirabilis O43 O-PS repeating unit" RELATED [ChEBI:] synonym: "Proteus mirabilis O43 O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:7556207 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59398 name: 3-formylbutyl diphosphate def: "The diphosphate formed from 3-formyl-n-butyl alcohol." [] synonym: "3-methyl-4-oxobutyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12O8P2" RELATED FORMULA [ChEBI:] synonym: "CC(CCOP(O)(=O)OP(O)(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h4-5H,2-3H2,1H3,(H,10,11)(H2,7,8,9)/f/h7-8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KIJIIIDYDGXWFJ-AXOSNDEHCN" RELATED InChIKey [ChEBI:] synonym: "TUBAgl" RELATED [ChEBI:] xref: CiteXplore:10608778 "PubMed citation" is_a: CHEBI:46731 ! alkyl diphosphate [Term] id: CHEBI:59399 name: glutathione amide def: "The amide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia." [] synonym: "C10H18N4O5S" RELATED FORMULA [ChEBI:] synonym: "GASH" RELATED [ChEBI:] synonym: "InChI=1/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1/f/h13-14,18H,12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FBCIXVYKFFJYFT-AUMWWUJQDM" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gamma-glutamyl-L-cysteinylglycine amide" RELATED [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:9653842 "Beilstein Registry Number" xref: ChemIDplus:82147-51-1 "CAS Registry Number" xref: CiteXplore:11399772 "PubMed citation" xref: CiteXplore:8755912 "PubMed citation" is_a: CHEBI:24337 ! glutathione derivative is_a: CHEBI:33256 ! primary amide is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:59400 name: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap def: "A branched tetrasaccharide which constitutes a possible epitope of the O-antigen polysaccharide in Salmonella." [] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Abe-(1->3)-[alpha-D-Gal-(1->2)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-D-Abep-(1->3)-[alpha-D-Galp-(1->2)]-alpha-D-Manp-(1->4)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "C24H42O18" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "G(A)MR" RELATED [ChEBI:] synonym: "InChI=1/C24H42O18/c1-6-8(27)3-9(28)22(37-6)41-19-13(30)11(5-26)39-24(40-18-7(2)36-21(35)16(33)15(18)32)20(19)42-23-17(34)14(31)12(29)10(4-25)38-23/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RVVSYHCMZQYVPI-KWDGXQEQBT" RELATED InChIKey [ChEBI:] synonym: "S. thymurium SH 4809 O-PS tetrasaccharide" RELATED [ChEBI:] xref: CiteXplore:10640784 "PubMed citation" xref: CiteXplore:1378926 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59401 name: S. flexneri serotype 5a O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched pentasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." [] synonym: "(C32H53NO23)n" RELATED FORMULA [ChEBI:] synonym: "[(->2)-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "S. flexneri serotype 5a O-PS repeating unit" RELATED [ChEBI:] synonym: "Shigella flexneri serotype 5a O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:2424840 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59402 name: E. coli 180/C3 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->2)-linkages." [] synonym: "(C27H44N2O19)n" RELATED FORMULA [ChEBI:] synonym: "[(->2)-beta-D-Qui3NAc-(1->3)-beta-D-Rib-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->2)-beta-D-Quip3NAc-(1->3)-beta-D-Ribf-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:] synonym: "E. coli 180/C3 O-PS repeating unit" RELATED [ChEBI:] synonym: "Escherichia coli 180/C3 O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:15721335 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59403 name: glutathione amide disulfide def: "The disulfide arising by oxidative dimerisation of glutathione amide." [] synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(2-amino-2-oxoethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34N8O10S2" RELATED FORMULA [ChEBI:] synonym: "GASH disulfide" RELATED [ChEBI:] synonym: "GASSAG" RELATED [ChEBI:] synonym: "GASSGA" RELATED [ChEBI:] synonym: "InChI=1/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h25-28,35,37H,23-24H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GHAQVXIUYDMOEB-VKDOJUDDDC" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-L-cysteinylglycinamide disulfide" RELATED [ChEBI:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O)C(=O)NCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:11399772 "PubMed citation" xref: CiteXplore:8755912 "PubMed citation" is_a: CHEBI:24337 ! glutathione derivative is_a: CHEBI:33256 ! primary amide is_a: CHEBI:35489 ! organic disulfide [Term] id: CHEBI:59404 name: alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp def: "A tetrasaccharide epitope of the O-antigen polysaccharide in Salmonella." [] synonym: "3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose" RELATED [ChEBI:] synonym: "AMRG" RELATED [ChEBI:] synonym: "C24H42O18" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42O18/c1-6-8(27)3-9(28)22(36-6)41-20-13(30)11(5-26)39-24(17(20)34)40-18-7(2)37-23(15(32)14(18)31)42-19-12(29)10(4-25)38-21(35)16(19)33/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KBKKKSLORYFXSB-QISORLBUBN" RELATED InChIKey [ChEBI:] xref: CiteXplore:1378926 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59405 name: E. coli O5:K4:H4 O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear tetrasaccharide repeating units that are joined to each other via alpha-(1->4)-linkages." [] synonym: "(C27H44N2O19)n" RELATED FORMULA [ChEBI:] synonym: "[(->4)-beta-D-Qui3NAc-(1->3)-beta-D-Rib-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->4)-beta-D-Quip3NAc-(1->3)-beta-D-Ribf-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:] synonym: "E. coli O5:K4:H4 O-PS repeating unit" RELATED [ChEBI:] synonym: "Escherichia coli O5:K4:H4 O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:15721335 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59406 name: E. coli O65:K-:H- O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of linear pentasaccharide repeating units that are joined to each other via alpha-(1->2)-linkages." [] synonym: "(C36H56N4O26)n" RELATED FORMULA [ChEBI:] synonym: "[(->2)-beta-D-Qui3NAc-(1->4)-alpha-D-GalAN-(1->4)-alpha-D-GalNAc-(1->4)-beta-D-GalA-(1->3)-alpha-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->2)-beta-D-Quip3NAc-(1->4)-alpha-D-GalpAN-(1->4)-alpha-D-GalpNAc-(1->4)-beta-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "E. coli O65:K-:H- O-PS repeating unit" RELATED [ChEBI:] synonym: "Escherichia coli O65:K-:H- O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:15721335 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59407 name: alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap def: "A branched pentasaccharide epitope of the O-antigen polysaccharide in Salmonella." [] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[alpha-D-abequopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "C30H52O22" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52O22/c1-7-10(33)4-11(34)27(45-7)51-24-16(37)13(6-32)48-30(49-22-9(3)44-26(43)19(40)18(22)39)25(24)52-29-21(42)23(15(36)12(5-31)47-29)50-28-20(41)17(38)14(35)8(2)46-28/h7-43H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NYMMEMNZIHSXEZ-BLAKMWPABT" RELATED InChIKey [ChEBI:] synonym: "RG(A)MR" RELATED [ChEBI:] xref: CiteXplore:1378926 "PubMed citation" is_a: CHEBI:35369 ! pentasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59408 name: S. flexneri serotype 2a O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched pentasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." [] synonym: "(C32H53NO23)n" RELATED FORMULA [ChEBI:] synonym: "[(->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "S. flexneri serotype 2a O-PS repeating unit" RELATED [ChEBI:] synonym: "Shigella flexneri serotype 2a O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:6196376 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59409 name: S. flexneri serotype 2b O-specific polysaccharide def: "A polysaccharide antigen composed of a backbone of branched hexasaccharide repeating units that are joined to each other via beta-(1->2)-linkages." [] synonym: "(C38H63NO28)n" RELATED FORMULA [ChEBI:] synonym: "[(->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "S. flexneri serotype 2b O-PS repeating unit" RELATED [ChEBI:] synonym: "Shigella flexneri serotype 2b O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:6196376 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:5941 name: intermedine def: "A carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid." [] synonym: "9-(+)-Trachelanthylretronecine" RELATED [KEGG COMPOUND:] synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7-yl]methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "beta-MSH" RELATED [ChemIDplus:] synonym: "C15H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SFVVQRJOGUKCEG-OPQSFPLABF" RELATED InChIKey [ChEBI:] synonym: "Intermedina" RELATED INN [ChEBI:] synonym: "Intermedine" EXACT [KEGG COMPOUND:] synonym: "Intermedinum" RELATED INN [ChEBI:] xref: Beilstein:3594490 "Beilstein Registry Number" xref: ChemIDplus:10285-06-0 "CAS Registry Number" xref: KEGG COMPOUND:10285-06-0 "CAS Registry Number" xref: KEGG COMPOUND:C10330 "KEGG COMPOUND" is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:38522 ! pyrrolizines [Term] id: CHEBI:59410 name: 3-epi-6-deoxocathasterone def: "The 3-alpha-hydroxy epimer of 6-deoxocathasterone." [] synonym: "(3alpha,5alpha,22S,24R)-ergostane-3,22-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-epi-6-Deoxocathasterone" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C28H50O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZHZKWZJLUNXOSN-LOCIZFEWBS" RELATED InChIKey [ChEBI:] xref: Beilstein:8522106 "Beilstein Registry Number" xref: CiteXplore:10724179 "PubMed citation" xref: CiteXplore:17138693 "PubMed citation" xref: KEGG COMPOUND:C16251 "KEGG COMPOUND" is_a: CHEBI:22921 ! brassinosteroid is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid [Term] id: CHEBI:59411 name: (5alpha,22S,24R)-22-hydroxyergostan-3-one synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGIZPVUTLMXXTK-VNSZYHACBT" RELATED InChIKey [ChEBI:] is_a: CHEBI:22921 ! brassinosteroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid [Term] id: CHEBI:59412 name: amino tetrasaccharide def: "A tetrasaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] synonym: "amino tetrasaccharides" RELATED [ChEBI:] is_a: CHEBI:22483 ! amino oligosaccharide is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:59413 name: beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate def: "A fully saturated D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis." [] synonym: "1-O-{hydroxy[(4,8,12,16,20-pentamethylheptacosyl)oxy]phosphoryl}-beta-D-mannopyranose" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl 4,8,12,16,20-pentamethylheptacosyl hydrogen phosphate" RELATED [ChEBI:] synonym: "C38H77O9P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29?,30?,31?,32?,33?,34-,35-,36+,37+,38+/m1/s1/f/h43H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWDAWKXFHWFXEQ-MKXMQNELDS" RELATED InChIKey [ChEBI:] xref: CiteXplore:14551186 "PubMed citation" is_a: CHEBI:21060 ! mannose phosphate is_a: CHEBI:24397 ! glycophospholipid [Term] id: CHEBI:59414 name: muramyl dipeptide alt_id: CHEBI:103453 alt_id: CHEBI:378548 def: "Muramyl dipeptide is a peptidoglycan constituent of both Gram positive and Gram negative bacteria. It is composed of N-acetylmuramic acid linked by its lactic acid moiety to the N-terminus of the dipeptide L-alanyl-D-isoglutamine." [] synonym: "Acetylmuramyl-alanyl-isoglutamine" RELATED [ChemIDplus:] synonym: "Acetylmuramyl-L-alanyl-D-isoglutamine" RELATED [SUBMITTER:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1/f/h21-23,26H,20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BSOQXXWZTUDTEL-KPFVWGCODJ" RELATED InChIKey [ChEBI:] synonym: "MDP" RELATED [SUBMITTER:] synonym: "MurNAc-L-Ala-gamma-D-Glu" RELATED [ChEBI:] synonym: "N-acetylmuramyl-L-alanyl-D-isoglutamine" RELATED [ChEBI:] synonym: "N2-(N-(N-Acetylmuramoyl)-L-alanyl)-D-alpha-glutamine" RELATED [ChemIDplus:] xref: Beilstein:5323915 "Beilstein Registry Number" xref: ChEMBL:3172138 "PubMed citation" xref: ChEMBL:6644742 "PubMed citation" xref: ChEMBL:7086827 "PubMed citation" xref: ChEMBL:7131480 "PubMed citation" xref: ChEMBL:7452668 "PubMed citation" xref: ChemIDplus:53678-77-6 "CAS Registry Number" xref: Patent:DE2450355 "Patent" xref: Patent:US4235771 "Patent" is_a: CHEBI:24396 ! glycopeptide relationship: has_role CHEBI:50847 ! immunological adjuvant [Term] id: CHEBI:59415 name: L-Thr-6-alpha-D-GalpA-3-OAc-(1->3)-beta-D-Gal-NAc def: "An important, threonine-containing epitope of the Proteus penneri O-specific polysaccharide." [] synonym: "3-O-acetyl-6-deoxy-6-threonino-alpha-D-galactopyranuronosyl-2-acetamido-2-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32N2O15" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32N2O15/c1-5(24)9(18(31)32)22-17(30)16-12(28)15(34-7(3)26)13(29)20(37-16)36-14-10(21-6(2)25)19(33)35-8(4-23)11(14)27/h5,8-16,19-20,23-24,27-29,33H,4H2,1-3H3,(H,21,25)(H,22,30)(H,31,32)/t5-,8-,9+,10-,11+,12-,13-,14-,15+,16+,19-,20+/m1/s1/f/h21-22,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPMQJSYGGULWOU-SCSWAZFADT" RELATED InChIKey [ChEBI:] synonym: "L-Thr-6-alpha-D-GalA-3-OAc-(1->3)-beta-D-Gal-NAc" RELATED [ChEBI:] xref: CiteXplore:7541754 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide is_a: CHEBI:26987 ! threonine derivative relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59416 name: 1-hexadecanoyl-2-\{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively." [] synonym: "1-palmitoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "2-(12-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)dodecanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-1-palmitoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "2-{[(2R)-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H75N5O11P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H74N5O11P/c1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-39(48)54-34-36(35-56-59(52,53)55-33-32-47(2,3)4)57-40(49)28-25-22-19-16-14-17-20-23-26-31-43-37-29-30-38(46(50)51)42-41(37)44-58-45-42/h29-30,36H,5-28,31-35H2,1-4H3,(H-,43,45,52,53)/p+1/t36-/m1/s1/fC42H75N5O11P/h43,52H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVXAZNMRZNYTNS-VHWAMGOKDJ" RELATED InChIKey [ChEBI:] synonym: "NBD-C12-HPC" RELATED [ChEBI:] xref: Beilstein:9686440 "Beilstein Registry Number" xref: CiteXplore:14551186 "PubMed citation" is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine relationship: has_role CHEBI:39442 ! fluorescent probe [Term] id: CHEBI:59417 name: P. mirabilis O6 O-specific polysaccharide def: "The capsular polysaccharide of Proteus mirabilis 06, strain ATCC 49565 consisting of a backbone of repeating trisaccharide units." [] synonym: "(->4)-[[alpha-D-GlcA-(1->3)]-alpha-L-FucNAc-(1->3)-beta-D-GlcNAc-(1->)]n" RELATED [ChEBI:] synonym: "(->4)-[[alpha-D-GlcpA-(1->3)]-alpha-L-FucpNAc-(1->3)-beta-D-GlcpNAc-(1->)]n" RELATED [ChEBI:] synonym: "(C20H31NO16)n" RELATED FORMULA [ChEBI:] synonym: "P. mirabilis O6 O-PS repeating unit" RELATED [ChEBI:] synonym: "Proteus mirabilis O6 O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:9525774 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59418 name: 15beta-hydroxyprogesterone def: "Progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. It is the principal steroidal component in the defensive anal effluent discharged by Silpha americana, a carrion beetle, acting as a feeding deterrent to predators at the 1 mug level." [] synonym: "(15beta)-15-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H30O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LEWIUXKKQXGQRR-XCEZYFHXBY" RELATED InChIKey [ChEBI:] xref: Beilstein:3218131 "Beilstein Registry Number" xref: CiteXplore:15178459 "PubMed citation" xref: CiteXplore:18481342 "PubMed citation" xref: CiteXplore:19635596 "PubMed citation" xref: CiteXplore:3987876 "PubMed citation" is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:38090 ! 15beta-hydroxy steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid relationship: has_functional_parent CHEBI:17026 ! progesterone [Term] id: CHEBI:59419 name: P. mirabilis O23 O-deacetylated O-specific polysaccharide def: "The O-deacetylated polysaccharide antigen from P. mirabilis O23 consisting of a backbone of linear tetrasaccharide repeating units that are joined head-to-tail via alpha-(1->4)-linkages." [] synonym: "[(->4)-alpha-D-GalA-(1->3)-beta-D-GlcNAc-(1->2)-beta-D-GalA-(1->3)-alpha-D-GalNAc-(1->)]n" RELATED [ChEBI:] synonym: "[(->4)-alpha-D-GalpA-(1->3)-beta-D-GlcpNAc-(1->2)-beta-D-GalpA-(1->3)-alpha-D-GalpNAc-(1->)]n" RELATED [ChEBI:] synonym: "C28H42N2O23" RELATED FORMULA [ChEBI:] synonym: "P. mirabilis O23 O-deacetylated O-PS repeating unit" RELATED [ChEBI:] synonym: "Proteus mirabilis O23 O-deacetylated O-specific polysaccharide" RELATED [ChEBI:] xref: CiteXplore:9525774 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59421 name: beta-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "A 1,4'-bisphosphorylated glucosamine disaccharide corresponding to the carbohydrate portion of E. coli J-5 lipid A." [] synonym: "2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-O-(2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl)-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-GlcN-4P-(1-6)-alpha-GlcN-1P" RELATED [ChEBI:] synonym: "C12H26N2O15P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H26N2O15P2/c13-5-8(17)7(16)4(27-12(5)29-31(22,23)24)2-25-11-6(14)9(18)10(3(1-15)26-11)28-30(19,20)21/h3-12,15-18H,1-2,13-14H2,(H2,19,20,21)(H2,22,23,24)/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12-/m1/s1/f/h19-20,22-23H" RELATED InChI [ChEBI:] synonym: "InChIKey=UOXZUYOOTJSKKW-AJARRWMADF" RELATED InChIKey [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2N)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] xref: CiteXplore:8406846 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:59422 name: 2-O-acetyl alpha-L-rhamnose def: "The 2-O-acetyl derivative of alpha-L-rhamnose." [] synonym: "2-O-acetyl alpha-L-Rhap" RELATED [ChEBI:] synonym: "2-O-acetyl-6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-acetyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O6" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O6/c1-3-5(10)6(11)7(8(12)13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JAMRSAWASNAFCK-IMSDGWMTBM" RELATED InChIKey [ChEBI:] xref: CiteXplore:2424840 "PubMed citation" is_a: CHEBI:35381 ! monosaccharide relationship: has_functional_parent CHEBI:27907 ! alpha-L-rhamnose [Term] id: CHEBI:59423 name: 1-hexadecanoyl-2-\{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phosphocholine def: "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively." [] synonym: "1-Palmitoyl-2-(6-(N-(7-nitrobenz)-2-oxa-1,3-diazol-4-yl)aminocaproyl)phosphatidylcholine" RELATED [ChemIDplus:] synonym: "2-(6-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI:] synonym: "2-{[(2R)-2-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H63N5O11P" RELATED FORMULA [ChEBI:] synonym: "C6-Nbd-PC" RELATED [ChemIDplus:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)/p+1/t30-/m1/s1/fC36H63N5O11P/h37,46H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RIWWBDCNFJKLCV-OATQYUJIDA" RELATED InChIKey [ChEBI:] synonym: "NBD-C6-HPC" RELATED [ChEBI:] xref: Beilstein:9540029 "Beilstein Registry Number" xref: ChemIDplus:81005-34-7 "CAS Registry Number" xref: CiteXplore:14551186 "PubMed citation" is_a: CHEBI:16110 ! 1,2-diacyl-sn-glycero-3-phosphocholine relationship: has_role CHEBI:39442 ! fluorescent probe [Term] id: CHEBI:59424 name: bromophenol blue def: "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye." [] synonym: "3',3'',5',5''-tetrabromophenolsulfonephthalein" RELATED [ChemIDplus:] synonym: "3',3'',5',5''-tetrabromophenolsulfophthalein" RELATED [ChemIDplus:] synonym: "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromophenol blue, sultone form" RELATED [ChEBI:] synonym: "C19H10Br4O5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=UDSAIICHUKSCKT-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] xref: Beilstein:61698 "Beilstein Registry Number" xref: ChemIDplus:115-39-9 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38087 ! 2,1-benzoxathiole is_a: CHEBI:38088 ! sultone is_a: CHEBI:38094 ! arenesulfonate ester relationship: has_role CHEBI:37958 ! dye relationship: has_role CHEBI:50407 ! acid-base indicator relationship: has_role CHEBI:50412 ! two-colour indicator [Term] id: CHEBI:59425 name: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-(2-O-acetyl)-alpha-L-Rhap def: "A linear tetrasaccharide consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl alpha-L-rhamnose at the reducing end." [] synonym: "alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-(2-O-acetyl)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-2-O-acetyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44O19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44O19/c1-6-11(29)16(34)21(26(40-6)44-20-13(31)7(2)38-23(37)22(20)41-9(4)28)45-25-18(36)19(12(30)8(3)39-25)43-24-17(35)15(33)14(32)10(5-27)42-24/h6-8,10-27,29-37H,5H2,1-4H3/t6-,7-,8-,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSEFDBUOLGSDLT-OBUAVMKQBC" RELATED InChIKey [ChEBI:] xref: CiteXplore:2424840 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:59426 name: N-\{6-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]hexanoyl}sphingosylphosphocholine def: "Sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group." [] synonym: "(2S,3R,4E)-2-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-((N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl)sphingosyl phosphocholine" RELATED [ChEBI:] synonym: "C35H63N6O9P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+](O)[O-])c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H63N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,40,42,44H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1/f/h36-37H" RELATED InChI [ChEBI:] synonym: "InChIKey=FVZFCJBDAOCTMS-BCHWKZQNDQ" RELATED InChIKey [ChEBI:] synonym: "NBD-C6-SM" RELATED [ChEBI:] xref: Beilstein:9684644 "Beilstein Registry Number" is_a: CHEBI:35786 ! phosphosphingolipid relationship: has_role CHEBI:39442 ! fluorescent probe [Term] id: CHEBI:59427 name: (9R,13R)-12-oxophytodienoate def: "Conjugate base of (9R,13R)-12-oxophytodienoic acid." [] synonym: "8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1/fC18H27O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PMTMAFAPLCGXGK-NYTIKFFWDU" RELATED InChIKey [ChEBI:] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:34005 ! (9R,13R)-12-oxophytodienoic acid [Term] id: CHEBI:59428 name: Legionella pneumophila O-specific polysaccharide def: "The alpha-(2->4)-interlinked homopolymer of 5,7-diacetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-alpha-L-galacto-nonulosonic acid. It is the O-specific chain of the lipolysaccharide from Legionella pneumophila serogroup 1." [] synonym: "(C15H22N2O9)n" RELATED FORMULA [ChEBI:] synonym: "[(->4)-5,7-diacetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-alpha-L-galacto-nonulosonic acid-(2->)]n" RELATED [ChEBI:] synonym: "[(->4)-5-acetamidino-7-acetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-L-galacto-nonulosonic acid-(2->)]n" RELATED [ChEBI:] synonym: "Legionella pneumophila O-PS" RELATED [ChEBI:] xref: CiteXplore:7543861 "PubMed citation" xref: CiteXplore:8168511 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:59429 name: N-\{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}sphingosine def: "Sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group." [] synonym: "6-((N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl)sphingosine" RELATED [ChEBI:] synonym: "C30H49N5O6" RELATED FORMULA [ChEBI:] synonym: "C6-Nbd-cer" RELATED [ChemIDplus:] synonym: "C6-Nbd-ceramide" RELATED [ChemIDplus:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)/b18-15+/t25-,27+/m0/s1/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=HZIRBXILQRLFIK-UZAPHQAXDT" RELATED InChIKey [ChEBI:] synonym: "N-(7-(4-Nitrobenzo-2-oxa-1,3-diazole))-6-aminocaproyl sphingosine" RELATED [ChemIDplus:] synonym: "NBD-C6-Cer" RELATED [ChEBI:] synonym: "Nbd-ceramide" RELATED [ChemIDplus:] xref: Beilstein:9681619 "Beilstein Registry Number" xref: ChemIDplus:86701-10-2 "CAS Registry Number" xref: CiteXplore:14551186 "PubMed citation" is_a: CHEBI:52639 ! N-acylsphingosine relationship: has_role CHEBI:39442 ! fluorescent probe [Term] id: CHEBI:59430 name: alpha-D-galactosyl-(1->3)-beta-D-mannose def: "A glycosylmannose consisting of an alpha-D-galactosyl residue attached to beta-D-mannose at the 3-position." [] synonym: "3-O-alpha-D-galactopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "Gal(alpha1-3)Man" RELATED [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QIGJYVCQYDKYDW-QRQJNGMPBE" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:1696285 "PubMed citation" is_a: CHEBI:35318 ! glycosylmannose relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59431 name: alpha-D-galactosyl-(1->2)-D-galactosyl group def: "The glycosyl group formed from the disaccharide alpha-D-galactosyl-(1->2)-D-galactose." [] synonym: "2-O-alpha-D-galactopyranosyl-D-galactopyranosyl" RELATED [ChEBI:] synonym: "2-O-alpha-D-galactosyl-D-galactosyl" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->2)-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] synonym: "Gal(alpha1-2)Gal" RELATED [ChEBI:] xref: CiteXplore:1279994 "PubMed citation" is_a: CHEBI:24164 ! galactosyl group relationship: has_role CHEBI:53000 ! epitope relationship: is_substituent_group_from CHEBI:59432 ! alpha-D-galactosyl-(1->2)-D-galactose [Term] id: CHEBI:59432 name: alpha-D-galactosyl-(1->2)-D-galactose def: "A disaccharide comprising two galactose residues joined via an alpha-(1->2) linkage." [] synonym: "2-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-Gal-(1->2)-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->2)-D-galactopyranose" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->2)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->2)-D-Galp" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-JZSVMVJIBK" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:5758734 "Beilstein Registry Number" is_a: CHEBI:35317 ! glycosylgalactose relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59433 name: 2-phospho-L-lactate def: "The dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid." [] synonym: "(2S)-2-[(hydroxyphosphinato)oxy]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-phospholactate" RELATED [ChEBI:] synonym: "(2S)-2-phospholactate dianion" RELATED [ChEBI:] synonym: "(2S)-2-phospholactate(2-)" RELATED [ChEBI:] synonym: "2-phospho-L-lactate dianion" RELATED [ChEBI:] synonym: "2-phospho-L-lactate(2-)" RELATED [ChEBI:] synonym: "C3H5O6P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1/fC3H5O6P/h6H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=CSZRNWHGZPKNKY-WURPIBSKDS" RELATED InChIKey [ChEBI:] xref: Beilstein:3669296 "Beilstein Registry Number" xref: CiteXplore:18260642 "PubMed citation" is_a: CHEBI:38716 ! carboxylic acid dianion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:45013 ! 2-phospho-L-lactic acid [Term] id: CHEBI:59435 name: L-lactyl-2-diphospho-5'-guanosine(3-) def: "The trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine." [] synonym: "(2S)-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] synonym: "(2S)-lactyl-2-diphospho-5'-guanosine(3-)" RELATED [ChEBI:] synonym: "(S)-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] synonym: "(S)-lactyl-2-diphospho-5'-guanosine(3-)" RELATED [ChEBI:] synonym: "5'-O-[({[(1S)-1-carboxylatoethoxy]phosphinato}oxy)phosphinato]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N5O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1/fC13H16N5O13P2/h17H,14H2/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=JAIRGSHHKMPRGE-RUVGTPLVDM" RELATED InChIKey [ChEBI:] synonym: "L-lactyl-2-diphospho-5'-guanosine trianion" RELATED [ChEBI:] xref: CiteXplore:18260642 "PubMed citation" is_a: CHEBI:24458 ! guanosines is_a: CHEBI:36952 ! carboxyalkyl phosphate is_a: CHEBI:38717 ! carboxylic acid trianion is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:59436 ! L-lactyl-2-diphospho-5'-guanosine [Term] id: CHEBI:59436 name: L-lactyl-2-diphospho-5'-guanosine def: "The product from the formal condensation of the alcohol group of L-lactic acid with the terminal phosphate group of guanosine 5'-diphosphate." [] synonym: "(2S)-lactyl-2-diphospho-5'-guanosine" RELATED [ChEBI:] synonym: "(S)-lactyl-2-diphospho-5'-guanosine" RELATED [ChEBI:] synonym: "5'-O-[({[(1S)-1-carboxyethoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19N5O13P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/t4-,5+,7+,8+,11+/m0/s1/f/h17,22,24,26H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JAIRGSHHKMPRGE-AYHIXKLJDQ" RELATED InChIKey [ChEBI:] is_a: CHEBI:24458 ! guanosines is_a: CHEBI:36952 ! carboxyalkyl phosphate relationship: is_conjugate_acid_of CHEBI:59435 ! L-lactyl-2-diphospho-5'-guanosine(3-) [Term] id: CHEBI:59437 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion alt_id: CHEBI:58651 synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1/f/h60-65H" RELATED InChI [ChEBI:] synonym: "InChIKey=HAGOYFHDXMPZDS-KLUXHTIDDB" RELATED InChIKey [ChEBI:] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:32985 ! N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine [Term] id: CHEBI:59440 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc def: "An amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via abeta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXNGKCPRVRBHPO-TWIKDDKBDV" RELATED InChIKey [ChEBI:] xref: Beilstein:11895625 "Beilstein Registry Number" xref: CiteXplore:10992504 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:59441 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcNAc def: "The beta-anomer of alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXNGKCPRVRBHPO-KOJFWEQVDI" RELATED InChIKey [ChEBI:] xref: Beilstein:5232607 "Beilstein Registry Number" is_a: CHEBI:59440 ! alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc [Term] id: CHEBI:59442 name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-alpha-D-GlcNAc def: "The alpha-anomer of alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H45NO19" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=OXNGKCPRVRBHPO-RRSCTHBEDW" RELATED InChIKey [ChEBI:] xref: Beilstein:5232608 "Beilstein Registry Number" is_a: CHEBI:59440 ! alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc [Term] id: CHEBI:59443 name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose def: "A trisaccharide consisting of two D-galactosyl residues and a D-glucose residue in a linear sequence." [] synonym: "alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ODDPRQJTYDIWJU-MDSPGJTKBA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:7343634 "Beilstein Registry Number" xref: CiteXplore:9458010 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59444 name: 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose def: "A disaccharide consisting of 4-O-acetyl-2-O-methyl-alpha-L-fucose having a 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexosyl residue attached at the 3-position." [] synonym: "2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-galactopyranose" RELATED [IUPAC:] synonym: "4-O-acetyl-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl)-2-O-methyl-alpha-L-fucopyranose" RELATED [IUPAC:] synonym: "4-O-acetyl-6-deoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl)-2-O-methyl-alpha-L-galactopyranose" RELATED [IUPAC:] synonym: "C16H28O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@H]1[C@H](OC)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28O9/c1-7-12(20-4)10(18)6-11(22-7)25-14-13(24-9(3)17)8(2)23-16(19)15(14)21-5/h7-8,10-16,18-19H,6H2,1-5H3/t7-,8+,10-,11-,12-,13-,14-,15+,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMGBHLOWPDPUEJ-VTZKQNJQBE" RELATED InChIKey [ChEBI:] xref: CiteXplore:1691978 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59445 name: chlormerodrin def: "Urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans." [] synonym: "1-[3-(chloromercuri)-2-methoxypropyl]urea" RELATED [ChemIDplus:] synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11ClHgN2O2" RELATED FORMULA [ChEBI:] synonym: "chlormerodrin" RELATED INN [ChemIDplus:] synonym: "chlormerodrina" RELATED INN [ChemIDplus:] synonym: "chlormerodrine" RELATED INN [ChemIDplus:] synonym: "chlormerodrinum" RELATED INN [ChemIDplus:] synonym: "COC(CNC(N)=O)C[Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/fC5H11N2O2.Cl.Hg/h7H,6H2;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BJFGVYCULWBXKF-DWOPLMMLCX" RELATED InChIKey [ChEBI:] synonym: "{3-[(aminocarbonyl)amino]-2-methoxypropyl}chloromercury" RELATED [ChemIDplus:] xref: Beilstein:3735455 "Beilstein Registry Number" xref: ChemIDplus:62-37-3 "CAS Registry Number" xref: DrugBank:DB00534 "DrugBank" xref: Patent:US2635982 "Patent" xref: Patent:US2635983 "Patent" is_a: CHEBI:25706 ! organomercury compound is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:59446 name: 1-O-(alpha-D-galactopyranosyl)-N-tetracosanylphytosphingosine def: "A glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen." [] synonym: "(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-tetracosanoyl-2-amino-1,3,4-octadecanetriol" RELATED [ChEBI:] synonym: "C48H95NO9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40-42,44-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40-,41+,42+,44-,45-,46-,47+,48-/m0/s1/f/h49H" RELATED InChI [ChEBI:] synonym: "InChIKey=VYJPNEVPFQSTHX-HDOVTGPODJ" RELATED InChIKey [ChEBI:] synonym: "N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracosanamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7326245 "Beilstein Registry Number" xref: CiteXplore:14551186 "PubMed citation" is_a: CHEBI:59389 ! glycophytoceramide relationship: has_functional_parent CHEBI:28061 ! alpha-D-galactose [Term] id: CHEBI:59455 name: chlormerodrin ((197)Hg) def: "Chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function." [] synonym: "3-ureido-2-methoxypropyl((197)Hg)mercury(II) chloride" RELATED [ChEBI:] synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)((197)Hg)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9ClHgO" RELATED FORMULA [ChEBI:] synonym: "chlormerodrin (197Hg)" RELATED INN [KEGG DRUG:] synonym: "chlormerodrin Hg 197" RELATED [KEGG DRUG:] synonym: "chloro(2-methoxy-3-ureidopropyl)((197)Hg)mercury(II)" RELATED [ChEBI:] synonym: "COC(C)C[197Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O.ClH.Hg/c1-4(2)5-3;;/h4H,1H2,2-3H3;1H;/q;;+1/p-1/i;;1-4/fC4H9O.Cl.Hg/h;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=XVUKSLOWICFXTO-QJABZPQYGP" RELATED InChIKey [ChEBI:] xref: ChemIDplus:10375-56-1 "CAS Registry Number" xref: DrugBank:DB00534 "DrugBank" xref: KEGG DRUG:10375-56-1 "CAS Registry Number" xref: KEGG DRUG:D03465 "KEGG DRUG" is_a: CHEBI:59445 ! chlormerodrin relationship: has_role CHEBI:37336 ! radioactive imaging agent [Term] id: CHEBI:59456 name: CHEBI:16082 pH 7.3 synonym: "InChI=1/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1/fC14H20N2O16P2/h15H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=DQQDLYVHOTZLOR-JPAOTAPHDS" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:59457 name: CHEBI:18374 pH 7.3 synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/fC15H19N5O14P2/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=RTQMRTSPTLIIHM-OXVSGPMSDZ" RELATED InChIKey [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N" RELATED SMILES [ChEBI:] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:59458 name: (2R)-2-\{3-[(2R)-4-hydrogen phosphonato-2-hydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoate alt_id: CHEBI:57507 synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1/fC12H20N2O9PS/h13-14H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQYALQVLCNHCFT-AAMFYVBJDS" RELATED InChIKey [ChEBI:] is_a: CHEBI:59635 ! organophosphonate oxoanion relationship: is_conjugate_base_of CHEBI:15769 ! N-[(R)-4-phosphopantothenoyl]-L-cysteine [Term] id: CHEBI:59462 name: chlormerodrin ((203)Hg) def: "Chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function." [] synonym: "3-ureido-2-methoxypropyl((203)Hg)mercury(II) chloride" RELATED [ChEBI:] synonym: "[3-(carbamoylamino)-2-methoxypropyl](chloro)((203)Hg)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11ClHgN2O2" RELATED FORMULA [ChEBI:] synonym: "chlormerodrin (203Hg)" RELATED [ChEBI:] synonym: "chlormerodrin Hg 203" RELATED [KEGG DRUG:] synonym: "chloro(2-methoxy-3-ureidopropyl)((203)Hg)mercury(II)" RELATED [ChEBI:] synonym: "COC(CNC(N)=O)C[203Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/i;;1+2/fC5H11N2O2.Cl.Hg/h7H,6H2;1h;/q;-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=BJFGVYCULWBXKF-LIZANYNBGI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2042-50-4 "CAS Registry Number" xref: DrugBank:DB00534 "DrugBank" xref: KEGG DRUG:2042-50-4 "CAS Registry Number" xref: KEGG DRUG:D03466 "KEGG DRUG" is_a: CHEBI:59445 ! chlormerodrin relationship: has_role CHEBI:37336 ! radioactive imaging agent [Term] id: CHEBI:59463 name: phenolic glycolipid K-I def: "A lipooligosaccharide consisting of a phenolic phthiocerol core linked to a tetrasaccharide; it is the major phenolic glycolipid homologue isolated from M. kansasii and M. gastri." [] synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl-(1->3)-2,4-di-O-methyl-alpha-L-rhamnopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranoside" RELATED [IUPAC:] synonym: "C69H122O22R2" RELATED FORMULA [ChEBI:] synonym: "CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@@H]4OC)[C@H]3OC)[C@H]2OC)cc1)OC(C)=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "PGL G-I" RELATED [ChEBI:] synonym: "PGL K-I" RELATED [ChEBI:] synonym: "Phe Gl K-I" RELATED [ChEBI:] synonym: "phenolic glycolipid G-I" RELATED [ChEBI:] xref: CiteXplore:1691978 "PubMed citation" is_a: CHEBI:35371 ! lipooligosaccharide [Term] id: CHEBI:59464 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo def: "A branched heptasaccharide corresponding to the core oligosaccharide of N. meningitis L3,7,9 type." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep(1->3)]-L-alpha-D-Hep(1->5)-alphaKdo" RELATED [ChEBI:] synonym: "C58H100N3O48P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Core oligosaccharide N. meningitis L3,7,9 type" RELATED [ChEBI:] synonym: "InChI=1/C58H100N3O48P/c1-14(70)60-25-30(79)27(76)20(9-65)94-50(25)107-49-47(109-110(91,92)93-4-3-59)36(85)39(17(73)6-62)99-56(49)105-46-38(87)55(100-40-16(72)5-58(90,57(88)89)108-42(40)19(75)8-64)101-41(18(74)7-63)48(46)106-53-35(84)33(82)44(24(13-69)98-53)103-54-37(86)45(29(78)22(11-67)96-54)104-51-26(61-15(2)71)31(80)43(23(12-68)97-51)102-52-34(83)32(81)28(77)21(10-66)95-52/h16-56,62-69,72-87,90H,3-13,59H2,1-2H3,(H,60,70)(H,61,71)(H,88,89)(H,91,92)/t16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-,58-/m1/s1/f/h60-61,88,91H" RELATED InChI [ChEBI:] synonym: "InChIKey=PKRDBMVPRFCOMS-ORNRKMPXDR" RELATED InChIKey [ChEBI:] synonym: "L3, 7, 9 OS" RELATED [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate [Term] id: CHEBI:59465 name: beta-D-Glup3,6Me2-(1->4)-alpha-L-Rhap2,3-Me2 def: "A disaccharide consisting of 2,3-di-O-methyl-alpha-L-rhamnose having a 3,6-dimethyl-alpha-D-arabino-hexosyl residue attached at the 4-position." [] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "6-deoxy-4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-2,3-di-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C16H30O10" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O10/c1-7-11(13(22-4)14(23-5)15(19)24-7)26-16-10(18)12(21-3)9(17)8(25-16)6-20-2/h7-19H,6H2,1-5H3/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKQSBMMRFRSVRB-MOCMKUFQBL" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium leprae PGL-1 outer disaccharide" RELATED [ChEBI:] xref: CiteXplore:9465158 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59466 name: phosphatidylinositol mannoside def: "A glycosylphosphatidylinositol having mannose as the glycosyl moiety." [] synonym: "mannosylphosphatidylinositol" RELATED [ChEBI:] synonym: "mannosylphosphatidylinositols" RELATED [ChEBI:] synonym: "phosphatidylinositol mannosides" RELATED [ChEBI:] synonym: "PIM" RELATED [ChEBI:] xref: CiteXplore:1702433 "PubMed citation" is_a: CHEBI:24410 ! glycosylphosphatidylinositol [Term] id: CHEBI:59467 name: (R)-chlormezanone def: "The (R)-enantiomer of chlormezanone." [] synonym: "(2R)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-(p-chlorophenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide" RELATED [ChEBI:] synonym: "(2R)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide" RELATED [ChEBI:] synonym: "(R)-chlormethazanone" RELATED [ChEBI:] synonym: "C11H12ClNO3S" RELATED FORMULA [ChEBI:] synonym: "chlormezanona" RELATED INN [ChemIDplus:] synonym: "chlormezanone" RELATED INN [ChemIDplus:] synonym: "chlormezanonum" RELATED INN [ChemIDplus:] synonym: "CN1[C@@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEQAYVWKMWHEJO-LLVKDONJBZ" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01178 "DrugBank" is_a: CHEBI:3619 ! chlormezanone relationship: is_enantiomer_of CHEBI:59468 ! (S)-chlormezanone [Term] id: CHEBI:59468 name: (S)-chlormezanone def: "The (S)-enantiomer of chlormezanone." [] synonym: "(2S)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide" RELATED [ChEBI:] synonym: "(2S)-2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide" RELATED [ChEBI:] synonym: "(S)-chlormethazanone" RELATED [ChEBI:] synonym: "C11H12ClNO3S" RELATED FORMULA [ChEBI:] synonym: "chlormezanona" RELATED INN [ChemIDplus:] synonym: "chlormezanone" RELATED INN [ChemIDplus:] synonym: "chlormezanonum" RELATED INN [ChemIDplus:] synonym: "CN1[C@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WEQAYVWKMWHEJO-NSHDSACABQ" RELATED InChIKey [ChEBI:] xref: DrugBank:DB01178 "DrugBank" is_a: CHEBI:3619 ! chlormezanone relationship: is_enantiomer_of CHEBI:59467 ! (R)-chlormezanone [Term] id: CHEBI:59469 name: beta-D-Glup3,6Me2-(1->4)-alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me def: "A linear trisaccharide consisting of a 3,6-di-O-methylglucose residue linked to a 2,3-di-O-methylrhamnosyl-(1->2)-3-O-methylrhamnose unit." [] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C23H42O14" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H42O14/c1-9-12(24)17(30-5)19(21(27)33-9)37-23-20(32-7)18(31-6)15(10(2)34-23)36-22-14(26)16(29-4)13(25)11(35-22)8-28-3/h9-27H,8H2,1-7H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18+,19+,20+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DVRACXICERQKQX-KVKABROFBG" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium leprae PGL-1 trisaccharide" RELATED [ChEBI:] is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59470 name: alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me def: "A disaccharide consisting of 3-O-methyl-alpha-L-rhamnose having a 2,3-di-O-methyl-alpha-L-rhamnosyl residue attached at the 2-position." [] synonym: "2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "6-deoxy-2-O-(6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl)-3-O-methyl-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C15H28O9" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O9/c1-6-8(16)10(19-3)12(14(18)22-6)24-15-13(21-5)11(20-4)9(17)7(2)23-15/h6-18H,1-5H3/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KPABGRBZXZVGRX-ACTSOFCJBL" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium leprae PGL-1 inner disaccharide" RELATED [ChEBI:] xref: CiteXplore:9465158 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59471 name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap def: "A branched hexasaccharide corresponding to portions of the cell-wall polysaccharide of the Group A Streptococcus." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 3)-[6-deoxy-alpha-L-mannopyranosyl-(1-> 2)]-6-deoxy-alpha-L-mannopyranosyl-(1-> 3)-6-deoxy-alpha-L-mannopyranosyl-(1-> 2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-mannopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "C40H68N2O27" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "GAS CWPS Hexasaccharide" RELATED [ChEBI:] synonym: "Hexa 2" RELATED [ChEBI:] synonym: "InChI=1/C40H68N2O27/c1-9-19(47)27(55)28(56)38(60-9)69-34-32(67-37-18(42-14(6)46)26(54)24(52)16(8-44)64-37)22(50)12(4)62-40(34)65-30-20(48)11(3)61-39(29(30)57)68-33-31(21(49)10(2)59-35(33)58)66-36-17(41-13(5)45)25(53)23(51)15(7-43)63-36/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-/m0/s1/f/h41-42H" RELATED InChI [ChEBI:] synonym: "InChIKey=IZZOKZMGQDMCAE-UAZNZZNJDM" RELATED InChIKey [ChEBI:] xref: CiteXplore:10723608 "PubMed citation" xref: CiteXplore:12487612 "PubMed citation" is_a: CHEBI:22483 ! amino oligosaccharide is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:59472 name: 4-amino-2-chlorobenzoic acid def: "4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine." [] synonym: "2-chloro-4-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "2-chloro-p-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H6ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=MBDUKNCPOPMRJQ-KZFATGLACO" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(C(O)=O)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "o-chloro-p-aminobenzoic acid" RELATED [ChemIDplus:] xref: Beilstein:2803668 "Beilstein Registry Number" xref: ChemIDplus:2457-76-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2457-76-3 "CAS Registry Number" is_a: CHEBI:22495 ! aminobenzoic acid [Term] id: CHEBI:59473 name: 3,6-di-O-methyl-beta-D-glucose def: "beta-D-Glucose in which the hydroxy groups at C-3 and C-6 are methylated." [] synonym: "3,6-di-O-methyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O6" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O6/c1-12-3-4-5(9)7(13-2)6(10)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HXTJYTSBXOATMS-UIAUGNHABG" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium leprae PGL-1 outer monosaccharide" RELATED [ChEBI:] xref: Beilstein:1908864 "Beilstein Registry Number" xref: CiteXplore:9465158 "PubMed citation" is_a: CHEBI:35381 ! monosaccharide relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose [Term] id: CHEBI:59474 name: glucose 6-monomycolate def: "The 6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl] derivative of D-glucopyranose." [] synonym: "6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl]-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C86H166O10" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GMM" RELATED [ChEBI:] synonym: "InChI=1/C86H166O10/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,77-80,82-84,86-87,89-91,93H,4-22,25-76H2,1-3H3/b24-23+/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LITMFGVPUPMOEV-SHMQUVLJBB" RELATED InChIKey [ChEBI:] xref: CiteXplore:9323206 "PubMed citation" is_a: CHEBI:59475 ! 6-O-acyl-D-glucose relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose [Term] id: CHEBI:59475 name: 6-O-acyl-D-glucose def: "A D-glucose derivative having an acyl group at the O-6 position." [] synonym: "6-O-acyl-D-glucoses" RELATED [ChEBI:] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:59476 name: (20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid def: "A mycolic acid having hydroxy, ester and olefin functions in the side-chain." [] synonym: "(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C80H156O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+/f/h83H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDWNFKYFGGJJH-DQWOCJDVDH" RELATED InChIKey [ChEBI:] is_a: CHEBI:25438 ! mycolic acid [Term] id: CHEBI:59477 name: chloroxine def: "Quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. An synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp." [] synonym: "5,7-dichlor-8-hydroxychinolin" RELATED [ChemIDplus:] synonym: "5,7-dichloro-8-hydroxyquinoline" RELATED [ChemIDplus:] synonym: "5,7-dichloro-8-oxyquinoline" RELATED [NIST Chemistry WebBook:] synonym: "5,7-dichloro-8-quinolinol" RELATED [NIST Chemistry WebBook:] synonym: "5,7-dichlorooxine" RELATED [ChemIDplus:] synonym: "5,7-dichloroquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-dichloroxine" RELATED [NIST Chemistry WebBook:] synonym: "C9H5Cl2NO" RELATED FORMULA [ChEBI:] synonym: "CHQ" RELATED [DrugBank:] synonym: "InChI=1/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDFKMLRRRCGAKS-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)cc(Cl)c2cccnc12" RELATED SMILES [ChEBI:] xref: Beilstein:153606 "Beilstein Registry Number" xref: ChemIDplus:773-76-2 "CAS Registry Number" xref: DrugBank:DB01243 "DrugBank" xref: KEGG DRUG:D03472 "KEGG DRUG" xref: NIST Chemistry WebBook:773-76-2 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38775 ! monohydroxyquinoline relationship: has_functional_parent CHEBI:48981 ! quinolin-8-ol relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:59010 ! antiseborrheic [Term] id: CHEBI:59478 name: 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl-sn-glycero-3-phosphoethanolamine def: "The 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl derivative of sn-glycero-3-phosphoethanolamine." [] synonym: "(15E,19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (9E,12E)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-(hexadec-1-enyl)-2-O-octadecadienoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChEBI:] synonym: "C39H74NO7P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC\\C=C\\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C\\C\\C=C\\CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11+,19-17+,34-31+/t38-/m1/s1/f/h42H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJVXDBWIBQQKFU-UYKMNKDTDP" RELATED InChIKey [ChEBI:] xref: CiteXplore:10080387 "PubMed citation" is_a: CHEBI:17476 ! 1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:59479 name: (R)-chlorphenesin synonym: "InChI=1/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOAEAUPQDYUQM-MRVPVSSYBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H](O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:3642 ! chlorphenesin relationship: is_enantiomer_of CHEBI:59480 ! (S)-chlorphenesin [Term] id: CHEBI:59480 name: (S)-chlorphenesin synonym: "InChI=1/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MXOAEAUPQDYUQM-QMMMGPOBBJ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] is_a: CHEBI:3642 ! chlorphenesin relationship: is_enantiomer_of CHEBI:59479 ! (R)-chlorphenesin [Term] id: CHEBI:59481 name: alpha-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Glcp def: "A trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4)linkages." [] synonym: "alpha-D-Gal-(1->4)-alpha-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-alpha-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Gal-(1->4)-alpha-Gal-(1->4)-beta-Glc" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "Globotriose" RELATED [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FYGDTMLNYKFZSV-KLBXQZKABW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:8559043 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59482 name: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)]-L-glycero-alpha-D-manno-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo def: "A branched heptasaccharide corresponding to the inner core of lipolysaccharide from Neisseria meningitidis." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)]-L-glycero-alpha-D-manno-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo" RELATED [ChEBI:] synonym: "C44H73NO36" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C44H73NO36/c1-11(52)45-21-25(62)24(61)20(10-51)72-37(21)77-35-27(64)26(63)29(15(55)6-47)73-40(35)76-34-28(65)39(74-31(17(57)8-49)36(34)78-38-23(60)13(53)2-12(5-46)71-38)75-33-19(4-43(70,41(66)67)80-32(33)18(58)9-50)79-44(42(68)69)3-14(54)22(59)30(81-44)16(56)7-48/h12-40,46-51,53-65,70H,2-10H2,1H3,(H,45,52)(H,66,67)(H,68,69)/t12-,13-,14+,15-,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39+,40+,43+,44+/m0/s1/f/h45,66,68H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXSCZCBXLCOSIS-HVYVSIATDP" RELATED InChIKey [ChEBI:] xref: CiteXplore:11854213 "PubMed citation" is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:59483 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp(1->4)-beta-D-Glcp(1->4)-\{alpha-D-GlcpNAc(1->2)-[alpha-D-Glcp(1->3)]-7-PEA-L-alpha-D-Hepp-(1->3)}-L-alpha-D-Hepp-(1->5)-alpha-Kdo def: "A branched nonasaccharide corresponding to the core oligosaccharide of N. meningitis L2 type." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal(1->4)-beta-D-Glc(1->4)-[alpha-D-Glc(1->3)]-7-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo" RELATED [ChEBI:] synonym: "C64H110N3O53P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)COP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Core oligosaccharide N. meningitis L2 type" RELATED [ChEBI:] synonym: "InChI=1/C64H110N3O53P/c1-15(76)66-27-33(86)29(82)21(8-70)104-55(27)119-54-51(116-58-39(92)36(89)31(84)23(10-72)106-58)41(94)44(20(81)14-103-121(100,101)102-4-3-65)110-62(54)117-52-43(96)61(111-45-17(78)5-64(99,63(97)98)120-47(45)19(80)7-69)112-46(18(79)6-68)53(52)118-59-40(93)37(90)49(26(13-75)109-59)114-60-42(95)50(32(85)24(11-73)107-60)115-56-28(67-16(2)77)34(87)48(25(12-74)108-56)113-57-38(91)35(88)30(83)22(9-71)105-57/h17-62,68-75,78-96,99H,3-14,65H2,1-2H3,(H,66,76)(H,67,77)(H,97,98)(H,100,101)/t17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55-,56+,57+,58-,59+,60+,61+,62-,64-/m1/s1/f/h66-67,97,100H" RELATED InChI [ChEBI:] synonym: "InChIKey=AYDSPEOVMRHSLP-BRPWHEMKDZ" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate [Term] id: CHEBI:59484 name: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp def: "A linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4)linkages." [] synonym: "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42O21" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LUEWUZLMQUOBSB-VLNMHUQXBM" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:15784565 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:59485 name: L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp def: "A branched tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues (one at the reducing end) and a single beta-D-glucosyl residue." [] synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O24" RELATED FORMULA [ChEBI:] synonym: "Core oligosaccharide" RELATED [ChEBI:] synonym: "InChI=1/C27H48O24/c28-1-5(32)18-12(38)11(37)16(42)26(47-18)50-22-14(40)13(39)19(6(33)2-29)48-27(22)49-21-17(43)24(44)46-20(7(34)3-30)23(21)51-25-15(41)10(36)9(35)8(4-31)45-25/h5-44H,1-4H2/t5-,6-,7-,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWIYRDXYSSEKSJ-WKMBYHCYBI" RELATED InChIKey [ChEBI:] synonym: "L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep" RELATED [ChEBI:] xref: CiteXplore:7790083 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide [Term] id: CHEBI:59486 name: beta-D-Glcp-(1->4)-L-alpha-D-Hepp def: "A disaccharide consisting of a D-glucosyl residue in alpha-(1->4)-linkage with L-glycero-alpha-D-manno-heptose." [] synonym: "4-O-beta-D-glucopyranosyl-L-glycero-alpha-D-manno-heptopyranose" RELATED [ChEBI:] synonym: "beta-D-Glc-(1->4)-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24O12" RELATED FORMULA [ChEBI:] synonym: "Glc-Hep" RELATED [ChEBI:] synonym: "InChI=1/C13H24O12/c14-1-3(16)10-11(7(19)8(20)12(22)24-10)25-13-9(21)6(18)5(17)4(2-15)23-13/h3-22H,1-2H2/t3-,4+,5+,6-,7+,8-,9+,10+,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WOVMZLJVKAQOLN-QTUPBYHYBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59487 name: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp def: "An amino tetrasaccharide comprising an N-acetyl beta-D-glucosaminyl residue flanked by two beta-D-galactopyranose residues (one at the reducing end)." [] synonym: "beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal" RELATED [ChEBI:] synonym: "C20H35NO16" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=VGVHVNDLCYSGNE-SBCYTNLDDH" RELATED InChIKey [ChEBI:] synonym: "Lacto-N-neotetraose" RELATED [ChEBI:] xref: Beilstein:5786015 "Beilstein Registry Number" xref: CiteXplore:7790083 "PubMed citation" is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:59488 name: L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp def: "A disaccharide consisting of two L-glycero-alpha-D-manno-heptose residues joined by an alpha-(1->3)-linkage." [] synonym: "3-O-L-glycero-alpha-D-manno-heptopyranosyl-L-glycero-alpha-D-manno-heptopyranose" RELATED [ChEBI:] synonym: "C14H26O13" RELATED FORMULA [ChEBI:] synonym: "Hep-Hep" RELATED [ChEBI:] synonym: "InChI=1/C14H26O13/c15-1-3(17)10-6(20)5(19)7(21)14(26-10)27-12-8(22)11(4(18)2-16)25-13(24)9(12)23/h3-24H,1-2H2/t3-,4-,5-,6-,7-,8+,9-,10+,11+,12-,13-,14+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GXCLGNHLZMTTQJ-ZOULSWATBK" RELATED InChIKey [ChEBI:] synonym: "L-alpha-D-Hep-(1->3)-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptose" RELATED [ChEBI:] synonym: "OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59489 name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 5-phosphate def: "The 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" [] synonym: "3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C8H15O11P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H15O11P/c9-2-4(11)5-6(19-20(15,16)17)3(10)1-8(14,18-5)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1/f/h12,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=NALGOKZMFWIXAS-ZXZMOYPTDG" RELATED InChIKey [ChEBI:] synonym: "Kdo5P" RELATED [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:59490 ! aldooctose phosphate relationship: has_functional_parent CHEBI:43577 ! 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid [Term] id: CHEBI:59490 name: aldooctose phosphate def: "A phospho sugar consisting of any aldooctose bearing at least one phosphate substituent." [] synonym: "aldooctose phosphates" RELATED [ChEBI:] is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:59491 name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 4-phosphate def: "The 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." [] synonym: "3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@](O)(C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C8H15O11P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H15O11P/c9-2-3(10)6-5(11)4(19-20(15,16)17)1-8(14,18-6)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1/f/h12,15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=BPGLVUORWCYWPW-ZXZMOYPTDZ" RELATED InChIKey [ChEBI:] synonym: "Kdo4P" RELATED [ChEBI:] xref: CiteXplore:9044290 "PubMed citation" is_a: CHEBI:59490 ! aldooctose phosphate relationship: has_functional_parent CHEBI:43577 ! 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid [Term] id: CHEBI:59492 name: alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp def: "A trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties." [] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "C22H39NO18" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "GlcNAc-Hep-Hep" RELATED [ChEBI:] synonym: "InChI=1/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27)/t6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17+,18-,19-,20-,21+,22+/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=RTGNBECMDIAECU-GTCYRVHWDD" RELATED InChIKey [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59493 name: beta-D-Glcp-(1->4)-[L-alpha-D-Hepp-|(1->3)]-L-alpha-D-Hepp def: "A branched trisaccharide consisting of one D-glucose and two L-glycero-alpha-D-manno-heptopyranose residues (one at the reducing end), linked as shown." [] synonym: "beta-D-Glc-(1->4)-[L-alpha-D-Hep-|(1->3)]-L-alpha-D-Hep" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl-(1->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O18" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H36O18/c21-1-4(24)14-10(29)9(28)12(31)20(36-14)37-16-13(32)18(33)35-15(5(25)2-22)17(16)38-19-11(30)8(27)7(26)6(3-23)34-19/h4-33H,1-3H2/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13-,14+,15+,16+,17+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QEZRFXUHVYVTBG-WNGRHNMHBS" RELATED InChIKey [ChEBI:] synonym: "OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:1910006 "PubMed citation" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:59494 name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp def: "A linear pentasaccharide consisiting of five D-mannose residues all joined via (1->2)-linkages." [] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O26" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LPUCVGTXBQBBNA-ZPTICZJCBG" RELATED InChIKey [ChEBI:] synonym: "LM5" RELATED [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:12787022 "PubMed citation" is_a: CHEBI:35369 ! pentasaccharide [Term] id: CHEBI:59495 name: cidofovir dihydrate def: "The dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients." [] synonym: "(((S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)phosphonic acid, dihydrate" RELATED [ChemIDplus:] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid dihydrate" RELATED [IUPAC:] synonym: "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-((S)-3-hydroxy-2-(phosphonomethoxy)propyl)cytosine dihydrate" RELATED [ChemIDplus:] synonym: "C8H18N3O8P" RELATED FORMULA [ChEBI:] synonym: "cidofovir" RELATED INN [ChemIDplus:] synonym: "cidofovir hydrate" RELATED [ChemIDplus:] synonym: "InChI=1/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1/f/h14-15H,9H2;;" RELATED InChI [ChEBI:] synonym: "InChIKey=FPKARFMSZDBYQF-ATYKNNFYDG" RELATED InChIKey [ChEBI:] synonym: "O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1" RELATED SMILES [ChEBI:] xref: ChemIDplus:149394-66-1 "CAS Registry Number" xref: DrugBank:DB00369 "DrugBank" xref: KEGG DRUG:D00273 "KEGG DRUG" xref: Patent:EP253412 "Patent" xref: Patent:US5142051 "Patent" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:3696 ! cidofovir anhydrous relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:36044 ! antiviral drug [Term] id: CHEBI:59496 name: beta-D-galactofuranosyl group def: "The glycosyl group formed from beta-D-galactofuranose." [] synonym: "beta-D-galactofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-galactofuranosyl group" RELATED [ChEBI:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] xref: CiteXplore:2472273 "PubMed citation" is_a: CHEBI:24164 ! galactosyl group relationship: is_substituent_group_from CHEBI:59497 ! beta-D-galactofuranose [Term] id: CHEBI:59497 name: beta-D-galactofuranose def: "The furanose form of beta-D-galactose." [] synonym: "[H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-galactofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AVVWPBAENSWJCB-DGPNFKTABO" RELATED InChIKey [ChEBI:] xref: Beilstein:1723612 "Beilstein Registry Number" is_a: CHEBI:12936 ! D-galactose [Term] id: CHEBI:59498 name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap def: "A branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "C26H45NO18" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO18/c1-6-12(30)17(35)18(36)25(40-6)45-22-21(44-24-11(27-9(4)29)16(34)15(33)10(5-28)42-24)14(32)8(3)41-26(22)43-20-13(31)7(2)39-23(38)19(20)37/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKUYLOCFSIOAFQ-UXEWCDGEDP" RELATED InChIKey [ChEBI:] is_a: CHEBI:59412 ! amino tetrasaccharide [Term] id: CHEBI:59499 name: dipeptidase inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:59500 name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap def: "An amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose" RELATED [ChEBI:] synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "C14H25NO10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO10/c1-4-8(18)12(11(21)13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=HBQZBZNKLLIOSH-DRHVRHCEDV" RELATED InChIKey [ChEBI:] xref: Beilstein:1439882 "Beilstein Registry Number" xref: CiteXplore:1423345 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide [Term] id: CHEBI:59501 name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap def: "A branched amino pentasaccharide consisting of three alpha-L-rhamnose residues (one at the reducing end) and two N-acetyl beta-D-glucosaminyl residues." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "C34H58N2O23" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "GAS CWPS Pentasaccharide" RELATED [ChEBI:] synonym: "InChI=1/C34H58N2O23/c1-8-19(43)28(58-32-16(36-12(5)40)23(47)21(45)14(7-38)55-32)29(30(50)51-8)59-34-25(49)27(18(42)10(3)53-34)57-33-24(48)26(17(41)9(2)52-33)56-31-15(35-11(4)39)22(46)20(44)13(6-37)54-31/h8-10,13-34,37-38,41-50H,6-7H2,1-5H3,(H,35,39)(H,36,40)/t8-,9-,10-,13+,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1/f/h35-36H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFZYIWVCBVWJRY-NEXJAUMGDO" RELATED InChIKey [ChEBI:] xref: CiteXplore:1423345 "PubMed citation" xref: CiteXplore:9122216 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:59502 name: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap def: "A branched amino trisaccharide consisting of two alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha" RELATED [ChEBI:] synonym: "C20H35NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "GAS CWPS Trisaccharide" RELATED [ChEBI:] synonym: "InChI=1/C20H35NO14/c1-5-10(24)14(28)15(29)20(32-5)35-17-16(11(25)6(2)31-18(17)30)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZRUFHJNSWADTKP-SAWXQXRADK" RELATED InChIKey [ChEBI:] xref: CiteXplore:12487612 "PubMed citation" xref: CiteXplore:1423345 "PubMed citation" is_a: CHEBI:59266 ! amino trisaccharide [Term] id: CHEBI:59503 name: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap def: "A linear amino trisaccharide consisting of two adjacent alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue joined to each other via (1->3)-linkages." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAc-(1->3)-alpha-L-Rha-(1->3)-alpha-L-Rha" RELATED [ChEBI:] synonym: "C20H35NO14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO14/c1-5-10(24)16(14(28)18(30)31-5)35-20-15(29)17(11(25)6(2)32-20)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MRZLCZVJQAILHQ-SAWXQXRADP" RELATED InChIKey [ChEBI:] is_a: CHEBI:59266 ! amino trisaccharide [Term] id: CHEBI:59505 name: 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-) alt_id: CHEBI:58829 def: "Dianion of 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl phosphate." [] synonym: "2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(OP([O-])([O-])=O)=C(O)C(=O)CCSC" RELATED SMILES [ChEBI:] synonym: "C6H9O6PS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2/fC6H9O6PS/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=YIEMFVNCENFBSD-CDSBAJPACC" RELATED InChIKey [ChEBI:] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:50605 ! 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate [Term] id: CHEBI:59511 name: cilastatin sodium def: "The monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products." [] synonym: "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine monosodium salt" RELATED [ChEBI:] synonym: "[Na+].CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H25N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1/fC16H25N2O5S.Na/h18,22H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=QXPBTTUOVWMPJN-CYDARJNLDW" RELATED InChIKey [ChEBI:] synonym: "sodium (2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC:] synonym: "sodium (Z)-7-(((R)-2-amino-2-carboxyethyl)thio)-2-((S)-2,2-dimethylcyclopropanecarboxamido)-2-heptenoate" RELATED [ChemIDplus:] xref: Beilstein:8179743 "Beilstein Registry Number" xref: ChemIDplus:81129-83-1 "CAS Registry Number" xref: DrugBank:DB01597 "DrugBank" xref: KEGG DRUG:D02194 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59512 ! cilastatin(1-) relationship: has_role CHEBI:37670 ! protease inhibitor relationship: has_role CHEBI:59499 ! dipeptidase inhibitor [Term] id: CHEBI:59512 name: cilastatin(1-) def: "The anion resulting from the removal of a proton from a carboxylic acid group of cilastatin." [] synonym: "(2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC:] synonym: "C16H25N2O5S" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "cilastatin anion" RELATED [ChEBI:] synonym: "InChI=1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1/fC16H25N2O5S/h18,22H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHSUYTOATWAVLW-DIWCXLABDQ" RELATED InChIKey [ChEBI:] xref: Beilstein:8168990 "Beilstein Registry Number" is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_base_of CHEBI:3697 ! cilastatin [Term] id: CHEBI:59513 name: [(2R)-2-(1,2-dihydroxyethyl)-4-oxido-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl alt_id: CHEBI:57796 synonym: "[O]C1=C([O-])C(=O)O[C@@H]1C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/p-1/t2-,5+/m0/s1/fC6H6O6/h10h/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LHFJOBMTAJJOTB-MFBLCIEQDV" RELATED InChIKey [ChEBI:] is_a: CHEBI:36877 ! organic radical anion relationship: is_conjugate_base_of CHEBI:16504 ! monodehydroascorbic acid [Term] id: CHEBI:59514 name: cinolazepam def: "A 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders." [] synonym: "1-(2-cyanoethyl)-7-chloro-3-hydroxy-5-(2'-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one" RELATED [ChEBI:] synonym: "3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chloro-5-(2-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propanenitrile" RELATED [ChEBI:] synonym: "7-chloro-5-(o-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propionitrile" RELATED [ChemIDplus:] synonym: "C18H13ClFN3O2" RELATED FORMULA [ChEBI:] synonym: "cinolazepam" RELATED INN [KEGG DRUG:] synonym: "cinolazepamum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XAXMYHMKTCNRRZ-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O" RELATED SMILES [ChEBI:] xref: Beilstein:5359831 "Beilstein Registry Number" xref: ChemIDplus:75696-02-5 "CAS Registry Number" xref: DrugBank:DB01594 "DrugBank" xref: KEGG DRUG:75696-02-5 "CAS Registry Number" xref: KEGG DRUG:D07328 "KEGG DRUG" xref: Patent:DE2950235 "Patent" xref: Patent:US4388313 "Patent" is_a: CHEBI:35500 ! 1,4-benzodiazepinone is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:59515 name: Salmonella typhi capsular polysaccharide def: "A linear homopolymer of (1->4)-alpha-D-GalpANAc, variably O-acetylated at the 3-position." [] synonym: "Carbohydrate fragment Vi" RELATED [ChEBI:] xref: CiteXplore:7960137 "PubMed citation" is_a: CHEBI:24174 ! galacturonan relationship: has_functional_parent CHEBI:17309 ! pectin [Term] id: CHEBI:59516 name: O-acetylated pectin def: "A homopolymer obtained via O-acetylation of pectin to achieve about 1.6 mol of O-acetyl per mol of GalA, implying that approximately 60% of the GalA is diacetylated." [] synonym: "OAcPec" RELATED [ChEBI:] xref: CiteXplore:7960137 "PubMed citation" is_a: CHEBI:24174 ! galacturonan relationship: has_functional_parent CHEBI:17309 ! pectin [Term] id: CHEBI:59517 name: DNA synthesis inhibitor is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:59518 name: beta-D-Galp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo def: "The pentasaccharide epitope from Haemophilus influenzae MAHI 4." [] synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "beta-D-Gal-(1->2)-L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo" RELATED [ChEBI:] synonym: "beta-D-Gal-(1->2)-L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H60O31" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H60O31/c36-2-8(42)22-16(49)18(51)29(65-33-28(17(50)15(48)23(61-33)9(43)3-37)64-30-19(52)14(47)13(46)12(6-40)58-30)32(60-22)63-27-20(53)24(10(44)4-38)59-31(21(27)54)62-25-7(41)1-35(57,34(55)56)66-26(25)11(45)5-39/h7-33,36-54,57H,1-6H2,(H,55,56)/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,35-/m1/s1/f/h55H" RELATED InChI [ChEBI:] synonym: "InChIKey=XUCUZICTXUSESR-RWMDMAKDDK" RELATED InChIKey [ChEBI:] xref: CiteXplore:8938639 "PubMed citation" is_a: CHEBI:35369 ! pentasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59519 name: L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo def: "The tetrasaccharide epitope from Haemophilus influenzae MAHI 3." [] synonym: "[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C29H50O26" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H50O26/c30-2-7(35)18-12(40)11(39)15(43)25(49-18)54-24-14(42)13(41)19(8(36)3-31)51-27(24)53-23-16(44)20(9(37)4-32)50-26(17(23)45)52-21-6(34)1-29(48,28(46)47)55-22(21)10(38)5-33/h6-27,30-45,48H,1-5H2,(H,46,47)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,29-/m1/s1/f/h46H" RELATED InChI [ChEBI:] synonym: "InChIKey=IDUJFTFGRZHHJN-MFLPZWCNDQ" RELATED InChIKey [ChEBI:] synonym: "L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo" RELATED [ChEBI:] synonym: "L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo" RELATED [ChEBI:] synonym: "L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:7543887 "PubMed citation" is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59520 name: N-glycan def: "The term used to refer to the carbohydrate portion of N-glycoproteins when attached to a nitrogen from asparagine or arginine side-chains." [] synonym: "N-glycans" RELATED [ChEBI:] is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:59521 name: O-glycan def: "The term used to refer to the carbohydrate portion of O-glycoproteins when attached to the hydroxyl oxygen of serine, threonine, hydroxylysine or hydroxyproline side-chains." [] synonym: "O-glycans" RELATED [ChEBI:] is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:59522 name: N-glycoprotein def: "A glycoprotein where the carbohydrate portion is linked to the protein component via a glycosidic bond to a nitrogen from asparagine or arginine side-chains." [] synonym: "N-glycoproteins" RELATED [ChEBI:] synonym: "N-linked glycoprotein" RELATED [ChEBI:] synonym: "N-linked glycoproteins" RELATED [ChEBI:] is_a: CHEBI:17089 ! glycoprotein relationship: has_part CHEBI:59520 ! N-glycan [Term] id: CHEBI:59523 name: O-glycoprotein def: "A glycoprotein where the carbohydrate portion is linked to the protein component via a glycosidic bond to a hydroxyl oxygen from serine, threonine, hydroxylysine or hydroxyproline side-chains." [] synonym: "O-glycoproteins" RELATED [ChEBI:] synonym: "O-linked glycoprotein" RELATED [ChEBI:] synonym: "O-linked glycoproteins" RELATED [ChEBI:] is_a: CHEBI:17089 ! glycoprotein relationship: has_part CHEBI:59521 ! O-glycan [Term] id: CHEBI:59524 name: lipoarabinomannan def: "A glycolipid comprising a glycosylphosphatidyl-myo-inositol-anchored lipoglycan; a virulence factor associated with Mycobacterium tuberculosis." [] synonym: "LAM" RELATED [ChEBI:] synonym: "LAMs" RELATED [ChEBI:] synonym: "lipoarabinomannans" RELATED [ChEBI:] xref: CiteXplore:12368438 "PubMed citation" is_a: CHEBI:24410 ! glycosylphosphatidylinositol [Term] id: CHEBI:59525 name: 1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol def: "A trans-fused tetracyclic ether consisting of two fused pyran rings flanked by two oxepan rings." [] synonym: "1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@@]3([H])O[C@@]4([H])CC=CCO[C@]4([H])[C@@H](O)[C@]3([H])O[C@]1([H])C=C[C@H](O)[C@@H](CO)O2" RELATED SMILES [ChEBI:] synonym: "C17H24O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H24O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-2,4-5,9-20H,3,6-8H2/t9-,10+,11-,12-,13+,14+,15+,16-,17+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VJZKPEAYONAPBB-MRBBLFKKBH" RELATED InChIKey [ChEBI:] xref: Beilstein:9432375 "Beilstein Registry Number" xref: CiteXplore:18463096 "PubMed citation" xref: PDB:2Z93 "PDB" is_a: CHEBI:36468 ! polycyclic ether is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59526 name: (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol def: "A trans-fused pentacyclic ether consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence." [] synonym: "(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C\\C=C/[C@H](O)[C@@H](CO)O[C@@]1([H])C=C[C@@]1([H])O[C@@]3([H])[C@H](O)[C@@]4([H])OCC=CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "C22H30O8" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VDRIXSJOPKVWKM-HXGIDPQABR" RELATED InChIKey [ChEBI:] xref: Beilstein:9446412 "Beilstein Registry Number" xref: CiteXplore:18463096 "PubMed citation" xref: PDB:2Z92 "PDB" is_a: CHEBI:36468 ! polycyclic ether is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59527 name: naproxen(1-) def: "The anion formed from naproxen by loss of a proton from the carboxy group." [] synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1/fC14H13O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CMWTZPSULFXXJA-BGOOHUJJDW" RELATED InChIKey [ChEBI:] xref: Beilstein:4461309 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:7476 ! naproxen [Term] id: CHEBI:59528 name: N-octanoylisoglobotriaosyl ceramide def: "The N-octanoyl derivative of isoglobotriaosyl ceramide." [] synonym: "C44H81NO18" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29+,30+,31+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43+,44-/m0/s1/f/h45H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWHPBLFPAUXKDB-XREFMTJNDS" RELATED InChIKey [ChEBI:] synonym: "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octanamide" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:18295796 "PubMed citation" xref: PDB:2Q7Y "PDB" is_a: CHEBI:52570 ! isoglobotriaosyl ceramide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59529 name: omocianine def: "A C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end." [] synonym: "2-{4-methyl-7-[5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-(2-sulfoethyl)-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C28H30N2O12S4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C28H30N2O12S4/c1-20(4-2-6-23-16-21-18-25(45(37,38)39)8-10-27(21)29(23)12-14-43(31,32)33)5-3-7-24-17-22-19-26(46(40,41)42)9-11-28(22)30(24)13-15-44(34,35)36/h2-11,18-19H,12-17H2,1H3,(H3-,31,32,33,34,35,36,37,38,39,40,41,42)/f/h31,34,37H" RELATED InChI [ChEBI:] synonym: "InChIKey=DVLPLZZIPHZCHO-DMNVGCCICL" RELATED InChIKey [ChEBI:] synonym: "omocianine" RELATED INN [ChemIDplus:] xref: ChemIDplus:154082-13-0 "CAS Registry Number" xref: CiteXplore:18241888 "PubMed citation" xref: PDB:2JB5 "PDB" is_a: CHEBI:37960 ! cyanine dye relationship: has_functional_parent CHEBI:51901 ! C7-indocyanine relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:59530 name: 2,6-di-O-(alpha-D-mannosyl)-1-O-(1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol def: "A phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position." [] synonym: "(2R)-3-({[2,6-bis(alpha-D-mannopyranosyl)-1D-myo-inositol-1-yl]phosphoryl}oxy)propane-1,2-diyl dihexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C53H99O23P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C53H99O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(56)69-33-35(71-39(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-70-77(67,68)76-51-49(74-52-47(65)42(60)40(58)36(31-54)72-52)45(63)44(62)46(64)50(51)75-53-48(66)43(61)41(59)37(32-55)73-53/h35-37,40-55,58-66H,3-34H2,1-2H3,(H,67,68)/t35-,36+,37+,40+,41+,42-,43-,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+/m0/s1/f/h67H" RELATED InChI [ChEBI:] synonym: "InChIKey=XGAHMXUNNQXCDP-RPOGECQQDA" RELATED InChIKey [ChEBI:] xref: Beilstein:11064394 "Beilstein Registry Number" xref: CiteXplore:16982895 "PubMed citation" xref: PDB:2GAZ "PDB" is_a: CHEBI:59466 ! phosphatidylinositol mannoside relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59531 name: F420-0(2-) def: "The dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues." [] synonym: "5-O-{[(1S)-1-carboxylatoethoxy]phosphinato}-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H20N3O12P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "coenzyme F420-0 dianion" RELATED [ChEBI:] synonym: "coenzyme F420-0(2-)" RELATED [ChEBI:] synonym: "F420-0" RELATED [ChEBI:] synonym: "F420-0 dianion" RELATED [ChEBI:] synonym: "InChI=1/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1/fC19H20N3O12P/h21H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=QNHKLTYSDLGJSR-CNULREPEDO" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:26544 ! rhamnonate is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:58944 ! dialkyl phosphate anion is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:45013 ! 2-phospho-L-lactic acid relationship: is_conjugate_base_of CHEBI:59532 ! F420-0 [Term] id: CHEBI:59532 name: F420-0 def: "The fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues." [] synonym: "C19H22N3O12P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "coenzyme F420-0" RELATED [ChEBI:] synonym: "InChI=1/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/t8-,13-,14+,15-/m0/s1/f/h21,28,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=QNHKLTYSDLGJSR-RSEZSNFADC" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:45013 ! 2-phospho-L-lactic acid relationship: is_conjugate_acid_of CHEBI:59531 ! F420-0(2-) [Term] id: CHEBI:59533 name: 6-acetyl-2,3,4,5-tetrahydropyridine def: "A tetrahydropyridine compound, bearing an acetyl group in the 6-position." [] synonym: "1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1=NCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GNZWXNKZMHJXNU-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:1446593 "Beilstein Registry Number" xref: ChemIDplus:27300-27-2 "CAS Registry Number" xref: NIST Chemistry WebBook:27300-27-2 "CAS Registry Number" is_a: CHEBI:26921 ! tetrahydropyridine relationship: is_tautomer_of CHEBI:59534 ! 6-acetyl-1,2,3,4-tetrahydropyridine [Term] id: CHEBI:59534 name: 6-acetyl-1,2,3,4-tetrahydropyridine def: "A tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533" [] synonym: "1-(1,4,5,6-tetrahydropyridin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetyltetrahydropyridine" RELATED [ChemIDplus:] synonym: "C7H11NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1=CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HRAOWRVFLSYJKN-UHFFFAOYAD" RELATED InChIKey [ChEBI:] xref: Beilstein:1524359 "Beilstein Registry Number" xref: ChemIDplus:25343-57-1 "CAS Registry Number" is_a: CHEBI:26921 ! tetrahydropyridine relationship: is_tautomer_of CHEBI:59533 ! 6-acetyl-2,3,4,5-tetrahydropyridine [Term] id: CHEBI:59535 name: pyrimidoquinolines def: "A class of aromatic heterocyclic compounds each of which contains a quinoline ring ortho fused to a pyrimidine ring." [] synonym: "pyrimidoquinoline" RELATED [ChEBI:] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:59536 name: coenzyme F420-1 def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid." [] synonym: "C24H29N4O15P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "F420-1" RELATED [ChEBI:] synonym: "InChI=1/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/t10-,14-,16-,17+,19-/m0/s1/f/h25,27,32,37,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=WVEYWCGUSMKKMF-CWXWAEOZDQ" RELATED InChIKey [ChEBI:] synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl})-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:43034 ! 7,8-didemethyl-8-hydroxy-5-deazariboflavin relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_acid_of CHEBI:59543 ! coenzyme F420-1(3-) [Term] id: CHEBI:59537 name: coenzyme alpha-F420-3 def: "The amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid." [] synonym: "alpha-F420-3" RELATED [ChEBI:] synonym: "C34H43N6O21P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1/f/h35-37,39,46,51,53,55,58H" RELATED InChI [ChEBI:] synonym: "InChIKey=YHDAXCLOUDHUAA-QAGFQDJHDY" RELATED InChIKey [ChEBI:] synonym: "N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl}-gamma-L-glutamyl-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:43034 ! 7,8-didemethyl-8-hydroxy-5-deazariboflavin relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_acid_of CHEBI:59539 ! coenzyme alpha-F420-3(5-) [Term] id: CHEBI:595389 name: 4'-demethylrebeccamycin alt_id: CHEBI:611801 def: "An N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens." [] synonym: "1,11-dichloro-12-(beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H19Cl2N3O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1/f/h30H" RELATED InChI [ChEBI:] synonym: "InChIKey=NNPBOGAWNUIKAO-RZQZBALZDZ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12" RELATED SMILES [ChEBI:] xref: Beilstein:9461416 "Beilstein Registry Number" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:51914 ! organic heterohexacyclic compound is_a: CHEBI:51915 ! indolocarbazole [Term] id: CHEBI:59539 name: coenzyme alpha-F420-3(5-) def: "The penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3." [] synonym: "alpha-F420-3 penta-anion" RELATED [ChEBI:] synonym: "alpha-F420-3(5-)" RELATED [ChEBI:] synonym: "C34H38N6O21P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "coenzyme alpha-F420-3 penta-anion" RELATED [ChEBI:] synonym: "InChI=1/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/p-5/t14-,18-,19-,20-,22-,23+,27-/m0/s1/fC34H38N6O21P/h35-37,39H/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=YHDAXCLOUDHUAA-CWIDBEIHDH" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:35416 ! alpha-amino-acid residue anion is_a: CHEBI:35754 ! tetracarboxylic acid anion is_a: CHEBI:58944 ! dialkyl phosphate anion is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_base_of CHEBI:59537 ! coenzyme alpha-F420-3 [Term] id: CHEBI:59540 name: (+)-rolipram def: "The (S)-enantiomer of rolipram." [] synonym: "(4S)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-rolipram" RELATED [ChEBI:] synonym: "[H][C@@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1" RELATED SMILES [ChEBI:] synonym: "C16H21NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HJORMJIFDVBMOB-YRIRCGKTDS" RELATED InChIKey [ChEBI:] xref: ChemIDplus:85416-73-5 "CAS Registry Number" is_a: CHEBI:104872 ! rolipram relationship: is_enantiomer_of CHEBI:40133 ! (-)-rolipram [Term] id: CHEBI:59541 name: coenzyme gamma-F420-2(4-) def: "The tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2." [] synonym: "5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H32N5O18P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "gamma-F420-2(4-)" RELATED [ChEBI:] synonym: "InChI=1/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1/fC29H32N5O18P/h30-31,33H/q-4" RELATED InChI [ChEBI:] synonym: "InChIKey=GEHSZWRGPHDXJO-GVFVCABWDE" RELATED InChIKey [ChEBI:] xref: Beilstein:7109687 "Beilstein Registry Number" xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:35416 ! alpha-amino-acid residue anion is_a: CHEBI:35753 ! tricarboxylic acid anion is_a: CHEBI:58944 ! dialkyl phosphate anion is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:43034 ! 7,8-didemethyl-8-hydroxy-5-deazariboflavin relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_base_of CHEBI:16848 ! coenzyme gamma-F420-2 [Term] id: CHEBI:59542 name: O-polysaccharide is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:59543 name: coenzyme F420-1(3-) def: "The tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1." [] synonym: "1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26N4O15P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "F420-1(3-)" RELATED [ChEBI:] synonym: "InChI=1/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/p-3/t10-,14-,16-,17+,19-/m0/s1/fC24H26N4O15P/h25,27H/q-3" RELATED InChI [ChEBI:] synonym: "InChIKey=WVEYWCGUSMKKMF-VDFRWUFIDR" RELATED InChIKey [ChEBI:] xref: CiteXplore:11888293 "PubMed citation" xref: CiteXplore:18252724 "PubMed citation" is_a: CHEBI:26554 ! ribitol phosphate is_a: CHEBI:35416 ! alpha-amino-acid residue anion is_a: CHEBI:35693 ! dicarboxylic acid anion is_a: CHEBI:58944 ! dialkyl phosphate anion is_a: CHEBI:59535 ! pyrimidoquinolines relationship: has_functional_parent CHEBI:43034 ! 7,8-didemethyl-8-hydroxy-5-deazariboflavin relationship: has_role CHEBI:23354 ! coenzyme relationship: is_conjugate_base_of CHEBI:59536 ! coenzyme F420-1 [Term] id: CHEBI:59544 name: phosphoantigen is_a: CHEBI:59132 ! antigen [Term] id: CHEBI:59545 name: 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) def: "The dianion formed by removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate." [] synonym: "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one(2-)" RELATED [ChEBI:] synonym: "APy(2-)" RELATED [ChEBI:] synonym: "C9H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1/fC9H14N5O8P/h12,14H,11H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLCLRXKNJCOJD-QANFQIEGDA" RELATED InChIKey [ChEBI:] synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: CiteXplore:19309161 "PubMed citation" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:59546 ! 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate [Term] id: CHEBI:59546 name: 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate def: "5-O-Phosphono-beta-D-ribofuranose in which the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one." [] synonym: "2,5-diamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate" RELATED [ChEBI:] synonym: "2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one" RELATED [ChEBI:] synonym: "2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:] synonym: "2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "APy" RELATED [ChEBI:] synonym: "C9H16N5O8P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1/f/h12,14,18-19H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=OCLCLRXKNJCOJD-DZSSILJTDZ" RELATED InChIKey [ChEBI:] synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: CiteXplore:19309161 "PubMed citation" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine relationship: is_conjugate_acid_of CHEBI:59545 ! 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) [Term] id: CHEBI:59547 name: 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate def: "The 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate." [] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate" RELATED [ChEBI:] synonym: "[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "C10H16N5O9P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1/f/h12-13,15,20-21H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VKMYTDDVUBGBDH-HSKGVLMXDR" RELATED InChIKey [ChEBI:] synonym: "N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:19309161 "PubMed citation" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:24079 ! formamides is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine relationship: is_conjugate_acid_of CHEBI:59548 ! 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) [Term] id: CHEBI:59548 name: 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) def: "The dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate." [] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate(2-)" RELATED [ChEBI:] synonym: "2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "C10H14N5O9P" RELATED FORMULA [ChEBI:] synonym: "FAPy" RELATED [ChEBI:] synonym: "InChI=1/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/p-2/t3-,5-,6-,9-/m1/s1/fC10H14N5O9P/h12-13,15H,11H2/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=VKMYTDDVUBGBDH-OYDQSGGUDQ" RELATED InChIKey [ChEBI:] synonym: "N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:19309161 "PubMed citation" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:24079 ! formamides is_a: CHEBI:35159 ! ribose monophosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:59547 ! 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate [Term] id: CHEBI:59549 name: essential fatty acid def: "Any member of the sub-set of PUFAs for which there is an absolute dietary requirement. EFAs, which may be sub-divided into omega-6 and omega-3 sub-sets, play critical roles in cell membrane construction, and as precursors of prostaglandins and other eicosanoids." [] synonym: "EFA" RELATED [ChEBI:] synonym: "EFAs" RELATED [ChEBI:] synonym: "essential fatty acids" RELATED [ChEBI:] xref: CiteXplore:1745654 "PubMed citation" xref: CiteXplore:19034351 "PubMed citation" xref: CiteXplore:7609665 "PubMed citation" is_a: CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:59552 name: alpha-L-idopyranose def: "The alpha-anomer of L-idopyranose." [] synonym: "alpha-L-idopyranose" EXACT [ChEBI:] synonym: "alpha-L-idose" RELATED [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WQZGKKKJIJFFOK-DSOBHZJABO" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] is_a: CHEBI:37709 ! idose [Term] id: CHEBI:59553 name: (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid def: "An optically active mycolic acid having hydroxy and olefin functions in the side-chain." [] synonym: "(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H116O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC\\C=C/CCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H116O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59(61)58(60(62)63)56-54-52-10-8-6-4-2/h24-25,34-35,58-59,61H,3-23,26-33,36-57H2,1-2H3,(H,62,63)/b25-24-,35-34-/t58-,59-/m1/s1/f/h62H" RELATED InChI [ChEBI:] synonym: "InChIKey=ICBYOMZTPOFWIV-SWSOZWOODP" RELATED InChIKey [ChEBI:] is_a: CHEBI:25438 ! mycolic acid [Term] id: CHEBI:59554 name: medium-chain fatty acid def: "An aliphatic carboxylic acid with a chain length of betweeb C6 and C12." [] synonym: "MCFA" RELATED [ChEBI:] synonym: "MCFAs" RELATED [ChEBI:] synonym: "medium-chain fatty acids" RELATED [ChEBI:] is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:59555 name: trans-4-(dimethylphenylsilyl)-N-methylpiperidine-N-oxide def: "A piperidine-N-oxide having an dimethylphenylsilyl substituent at the 4-position." [] synonym: "C14H23NOSi" RELATED FORMULA [ChEBI:] synonym: "C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+" RELATED InChI [ChEBI:] synonym: "InChIKey=HDJXTRKZEHHECC-GASCZTMLBM" RELATED InChIKey [ChEBI:] synonym: "trans-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-oxide" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:12742019 "PubMed citation" xref: PDB:1ND0 "PDB" is_a: CHEBI:25713 ! organosilicon compound is_a: CHEBI:48724 ! piperidine N-oxide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59556 name: N-(tert-butoxycarbonyl)piperidin-2-one def: "Piperidin-2-one N-protected by t-Boc." [] synonym: "1-(tert-butoxycarbonyl)-1-azacyclohexan-2-one" RELATED [IUPAC:] synonym: "2-oxopiperidine-1-carboxylic acid tert-butyl ester" RELATED [IUPAC:] synonym: "C10H17NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)OC(=O)N1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ULMHMJAEGZPQRY-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "N-tert-butoxycarbonyl-delta-valerolactam" RELATED [ChEBI:] synonym: "tert-butyl 2-oxopiperidine-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:85908-96-9 "CAS Registry Number" is_a: CHEBI:48630 ! piperidinecarboxylate ester relationship: has_part CHEBI:52910 ! delta-lactam ring [Term] id: CHEBI:59557 name: 1-ethoxy-1-lithioethene def: "A vinyllithium compound bearing an ethoxy group at the 1-position." [] synonym: "(1-ethoxyethenyl)lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-ethoxyvinyl lithium" RELATED [ChEBI:] synonym: "1-ethoxyvinyllithium" RELATED [ChEBI:] synonym: "[Li]C(=C)OCC" RELATED SMILES [ChEBI:] synonym: "alpha-ethoxy vinyllithium" RELATED [ChEBI:] synonym: "alpha-ethoxyvinyllithium" RELATED [ChEBI:] synonym: "C4H7LiO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C4H7O.Li/c1-3-5-4-2;/h1,4H2,2H3;" RELATED InChI [ChEBI:] synonym: "InChIKey=HWKMEEXAVJYDDF-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: Beilstein:4124594 "Beilstein Registry Number" is_a: CHEBI:51466 ! vinyllithium compound [Term] id: CHEBI:59558 name: medium-chain fatty acid anion is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:59559 name: mesoporphyrins is_a: CHEBI:26214 ! porphyrins [Term] id: CHEBI:5956 name: ipratropium def: "A propanoate ester that has formula C20H30NO3." [] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "C20H30NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+" RELATED InChI [ChEBI:] synonym: "InChIKey=OEXHQOGQTVQTAT-JRNQLAHRBI" RELATED InChIKey [ChEBI:] synonym: "Ipratropium" EXACT [KEGG COMPOUND:] xref: Beilstein:5881723 "Beilstein Registry Number" xref: ChemIDplus:60205-81-4 "CAS Registry Number" xref: KEGG COMPOUND:60205-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C07052 "KEGG COMPOUND" is_a: CHEBI:36243 ! propanoate ester is_a: CHEBI:37332 ! tropane alkaloid [Term] id: CHEBI:59560 name: sapropterin def: "2-Amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer). The active enantiomer of tetrahydrobiopterin, it is a natural co-factor of the three aromatic amino acid hydroxylase enzymes responsible for the conversion of phenylalanine to tyrosine, tyrosine to L-dopa, and tryptophan to 5-hydroxytryptophan. These conversions are particularly important in the biosynthesis of the neurotransmitters serotonin, melatonin, dopamine, noradrenaline and adrenaline. Sapropterin is also an essential cofactor in the biosynthesis of nitric oxide. It is used as its dihydrochloride for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency." [] synonym: "(-)-(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone" RELATED [ChemIDplus:] synonym: "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-L-erythro-tetrahydrobiopterin" RELATED [ChEBI:] synonym: "6R-5,6,7,8-tetrahydrobiopterin" RELATED [ChemIDplus:] synonym: "6R-BH4" RELATED [ChEBI:] synonym: "6R-L-5,6,7,8-tetrahydrobiopterin" RELATED [ChemIDplus:] synonym: "[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "C9H15N5O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h11,14H,10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FNKQXYHWGSIFBK-OAVKMHILDB" RELATED InChIKey [ChEBI:] synonym: "R-THBP" RELATED [ChEBI:] synonym: "sapropterin" RELATED INN [ChemIDplus:] synonym: "sapropterina" RELATED INN [ChemIDplus:] synonym: "sapropterinum" RELATED INN [ChemIDplus:] synonym: "tetrahydrobiopterin" RELATED [DrugBank:] xref: Beilstein:4699705 "Beilstein Registry Number" xref: ChemIDplus:27070-47-9 "CAS Registry Number" xref: CiteXplore:1297822 "PubMed citation" xref: CiteXplore:4004257 "PubMed citation" xref: DrugBank:DB00360 "DrugBank" xref: KEGG DRUG:D08505 "KEGG DRUG" xref: Patent:EP191335 "Patent" xref: Patent:US4713454 "Patent" is_a: CHEBI:15372 ! 5,6,7,8-tetrahydrobiopterin is_a: CHEBI:30436 ! tetrahydropterin relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:59561 name: diamino acid anion is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:59562 name: 5-hydroxyisouric acid anion def: "The conjugate base of 5-hydroxyisouric acid." [] synonym: "5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-ol anion" RELATED [ChEBI:] synonym: "5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxyisourate" RELATED [ChEBI:] synonym: "C5H3N4O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1/fC5H3N4O4/h8-9H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=LTQYPAVLAYVKTK-URWBXYAICH" RELATED InChIKey [ChEBI:] synonym: "OC12NC([O-])=NC1=NC(=O)NC2=O" RELATED SMILES [ChEBI:] xref: Beilstein:7818573 "Beilstein Registry Number" xref: CiteXplore:19260710 "PubMed citation" is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:30848 ! urate(1-) relationship: is_conjugate_base_of CHEBI:18072 ! 5-hydroxyisouric acid [Term] id: CHEBI:59563 name: beta-Gal-(1->4)-Man def: "A disaccharide comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis." [] synonym: "4-O-beta-D-galactopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galp-(1->4)-D-Manp" RELATED [ChEBI:] synonym: "beta-galactopyranosyl-(1->4)-mannopyranose" RELATED [ChEBI:] synonym: "beta-Galp-(1->4)-Manp" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GUBGYTABKSRVRQ-GAQSDDIXBT" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:1719024 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59564 name: thermospermine def: "Propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus." [] synonym: "1,12-diamino-4,8-diazadodecane" RELATED [ChemIDplus:] synonym: "C10H26N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DODDBCGMRAFLEB-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "N-{3-[(3-aminopropyl)amino]propyl}butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-(3-(3-aminopropylamino)propyl)butane-1,4-diamine" RELATED [ChEBI:] synonym: "NCCCCNCCCNCCCN" RELATED SMILES [ChEBI:] xref: Beilstein:2236642 "Beilstein Registry Number" xref: ChemIDplus:70862-11-2 "CAS Registry Number" xref: CiteXplore:18669523 "PubMed citation" xref: CiteXplore:479149 "PubMed citation" is_a: CHEBI:39166 ! tetraamine is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:59565 name: N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine def: "The L-enantiomer of N-[4-(4-nitrophenylphospho)butanoyl]alanine." [] synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1/f/h14,17,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBXXIYHMPQZHCH-BFNBKAKTDP" RELATED InChIKey [ChEBI:] synonym: "N-[4-(4-nitrophenylphospho)butyryl]-L-alanine" RELATED [ChEBI:] synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-nitrophenyl phosphonobutanoyl L-alanine" RELATED [ChEBI:] xref: Beilstein:9151197 "Beilstein Registry Number" xref: CiteXplore:11878955 "PubMed citation" xref: PDB:1KN2 "PDB" is_a: CHEBI:59566 ! N-[4-(4-nitrophenylphospho)butanoyl]alanine relationship: has_functional_parent CHEBI:16977 ! L-alanine relationship: has_role CHEBI:53000 ! epitope relationship: is_enantiomer_of CHEBI:45002 ! N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine [Term] id: CHEBI:59566 name: N-[4-(4-nitrophenylphospho)butanoyl]alanine def: "An alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to nitrogen." [] synonym: "C13H17N2O8P" RELATED FORMULA [ChEBI:] synonym: "CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)N(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/f/h14,17,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBXXIYHMPQZHCH-KZRXUGGYCI" RELATED InChIKey [ChEBI:] synonym: "N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}alanine" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22278 ! alanine derivative [Term] id: CHEBI:59567 name: (R)-clenbuterol def: "The (R)-enantiomer of clenbuterol." [] synonym: "(-)-clenbuterol" RELATED [ChEBI:] synonym: "(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-clenbuterol" RELATED [ChEBI:] synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "clenbuterol" RELATED INN [ChEBI:] synonym: "clenbuterolum" RELATED INN [ChEBI:] synonym: "InChI=1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STJMRWALKKWQGH-JTQLQIEIBU" RELATED InChIKey [ChEBI:] xref: Beilstein:11182985 "Beilstein Registry Number" xref: DrugBank:DB01407 "DrugBank" is_a: CHEBI:174690 ! clenbuterol relationship: is_enantiomer_of CHEBI:59568 ! (S)-clenbuterol [Term] id: CHEBI:59568 name: (S)-clenbuterol def: "The (S)-enantiomer of clenbuterol." [] synonym: "(+)-clenbuterol" RELATED [ChEBI:] synonym: "(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-clenbuterol" RELATED [ChEBI:] synonym: "C12H18Cl2N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "clenbuterol" RELATED INN [ChEBI:] synonym: "clenbuterolum" RELATED INN [ChEBI:] synonym: "InChI=1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=STJMRWALKKWQGH-SNVBAGLBBI" RELATED InChIKey [ChEBI:] xref: Beilstein:11182984 "Beilstein Registry Number" xref: DrugBank:DB01407 "DrugBank" is_a: CHEBI:174690 ! clenbuterol relationship: is_enantiomer_of CHEBI:59567 ! (R)-clenbuterol [Term] id: CHEBI:59569 name: (R)-clenbuterol hydrochloride def: "The monohydrochoride salt of (R)-clenbuterol." [] synonym: "(-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-PPHPATTJBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:9368591 "Beilstein Registry Number" is_a: CHEBI:31410 ! clenbuterol hydrochloride relationship: is_enantiomer_of CHEBI:59570 ! (S)-clenbuterol hydrochloride [Term] id: CHEBI:5957 name: ipratropium bromide hydrate def: "A hydrate that has formula C20H30NO3.H2O.Br." [] synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "Atrovent" RELATED [KEGG DRUG:] synonym: "C20H30NO3.H2O.Br" RELATED FORMULA [KEGG DRUG:] synonym: "C20H32BrNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;/fC20H30NO3.Br.H2O/h;1h;/qm;-1;" RELATED InChI [ChEBI:] synonym: "InChIKey=KEWHKYJURDBRMN-RVKQUINCDC" RELATED InChIKey [ChEBI:] synonym: "ipratropium bromide" RELATED [ChemIDplus:] synonym: "ipratropium bromide hydrate" EXACT [ChemIDplus:] xref: ChemIDplus:66985-17-9 "CAS Registry Number" xref: KEGG DRUG:D02212 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:46659 ! ipratropium bromide [Term] id: CHEBI:59570 name: (S)-clenbuterol hydrochloride def: "The monohydrochloride salt of (S)-clenbuterol." [] synonym: "(+)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-clenbuterol hydrochloride" RELATED [ChEBI:] synonym: "C12H19Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXKTCUYRHXSBK-HNCPQSOCBC" RELATED InChIKey [ChEBI:] xref: Beilstein:9368055 "Beilstein Registry Number" is_a: CHEBI:31410 ! clenbuterol hydrochloride relationship: is_enantiomer_of CHEBI:59569 ! (R)-clenbuterol hydrochloride [Term] id: CHEBI:59571 name: alpha-9-Ac-NeuNAc-(2->6)-GalNAc def: "An amino disaccharide epitope consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage" [] synonym: "2-acetamido-6-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-2-deoxy-D-galactopyranose" RELATED [ChEBI:] synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "9-OAcSA-alpha-(2->6)-GalNAc" RELATED [ChEBI:] synonym: "9-OAcSA-alpha-(2->6)-GalpNAc" RELATED [ChEBI:] synonym: "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "alpha-9-Ac-NeuNAc-(2->6)-GalpNAc" RELATED [ChEBI:] synonym: "C21H34N2O15" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H34N2O15/c1-7(24)22-13-10(27)4-21(20(33)34,38-18(13)15(29)11(28)5-35-9(3)26)36-6-12-16(30)17(31)14(19(32)37-12)23-8(2)25/h10-19,27-32H,4-6H2,1-3H3,(H,22,24)(H,23,25)(H,33,34)/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19?,21+/m0/s1/f/h22-23,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=YXTQOPXTCNTBGM-JJTRCGELDT" RELATED InChIKey [ChEBI:] xref: CiteXplore:15380274 "PubMed citation" is_a: CHEBI:22480 ! amino disaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59573 name: (1->2)-beta-D-mannan def: "A mannan consisting of repeating mannosyl units joined via beta-(1->2)-linkages" [] synonym: "(1->2)-beta-D-mannopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2)-beta-D-Manp-(1->)]n" RELATED [ChEBI:] synonym: "C12H20O11" RELATED FORMULA [ChEBI:] xref: CiteXplore:7582029 "PubMed citation" is_a: CHEBI:28808 ! mannan [Term] id: CHEBI:59574 name: 2-O-methyl-4-(3-hydroxy-3-methylbutamido)-4,6-dideoxy-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl group def: "A glycosyl group corresponding to the oligosaccharide portion of glycoprotein BclA." [] synonym: "2-O-methyl-4-(3-hydroxy-3-methylbutamido)-4,6-dideoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl" RELATED [IUPAC:] synonym: "4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BclA oligosacharide" RELATED [ChEBI:] synonym: "C24H42NO13" RELATED FORMULA [ChEBI:] xref: CiteXplore:17133642 "PubMed citation" is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:59575 name: 3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose def: "A disaccharide consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope." [] synonym: "3,6-di-O-methyl-beta-D-Glc-(1->4)-alpha-L-Rha" RELATED [ChEBI:] synonym: "3,6-di-O-methyl-beta-D-Glcp-(1->4)-alpha-L-Rhap" RELATED [ChEBI:] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-di-O-methyl-beta-D-glucosyl-(1->4)-alpha-L-rhamnose" RELATED [ChEBI:] synonym: "4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "6-deoxy-4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "C14H26O10" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O10/c1-5-11(8(16)9(17)13(19)22-5)24-14-10(18)12(21-3)7(15)6(23-14)4-20-2/h5-19H,4H2,1-3H3/t5-,6+,7+,8-,9+,10+,11-,12-,13+,14-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YCBHCOIGSRUNDB-XGLXEIPHBV" RELATED InChIKey [ChEBI:] xref: CiteXplore:3080916 "PubMed citation" is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:59576 name: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group def: "A (1->2)-beta-linked trimannosyl group corresponding to the minor beta-mannan component of the phosphomannan of clinically important Candida strains." [] synonym: "(1->2)-beta-linked mannose trisaccharide" RELATED [ChEBI:] synonym: "beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "C18H31O15" RELATED FORMULA [ChEBI:] xref: CiteXplore:16122263 "PubMed citation" is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:59577 name: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl group def: "A (1->2)-beta-linked dimannosyl group corresponding to the minor beta-mannan component of the phosphomannan of clinically important Candida strains." [] synonym: "(1->2)-beta-linked mannose disaccharide" RELATED [ChEBI:] synonym: "beta-D-Man-(1->2)-beta-D-Man-yl group" RELATED [ChEBI:] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "beta-D-mannosyl-(1->2)-beta-D-mannosyl group" RELATED [ChEBI:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 ! mannosyl groups [Term] id: CHEBI:59578 name: alpha-D-Galp-(1->6)-D-Galp def: "A glycosylgalactose consisting of D-galactose having an alpha-D-galactosyl residue attached at the 6-position." [] synonym: "6-O-alpha-D-galactopyranosyl-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-Gal-(1->6)-D-Gal" RELATED [ChEBI:] synonym: "alpha-D-galactopyranosyl-(1->6)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-(1->6)-D-galactose" RELATED [ChEBI:] synonym: "alpha-Gal-(1-6)-Gal" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DLRVVLDZNNYCBX-BQYJSGCXBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1292779 "Beilstein Registry Number" xref: CiteXplore:1719024 "PubMed citation" is_a: CHEBI:35317 ! glycosylgalactose [Term] id: CHEBI:59579 name: alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-GlcNAc def: "A branched undecasaccharide consisting of nine D-mannosyl residues and two N-acetylglucosamine residuesn(one at the reducing end)." [] synonym: "alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-D-glucose" RELATED [ChEBI:] synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc" RELATED [ChEBI:] synonym: "alpha-Manp-(1->2)-alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp-(1->6)]-beta-Manp-(1->4)-beta-GlcpNAc-(1->4)-GlcpNAc" RELATED [ChEBI:] synonym: "C70H118N2O56" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1/f/h71-72H" RELATED InChI [ChEBI:] synonym: "InChIKey=DINOPBPYOCMGGD-MBSNHGMTDQ" RELATED InChIKey [ChEBI:] synonym: "Man9(GlcNAc)2" RELATED [KEGG GLYCAN:] xref: Beilstein:4215262 "Beilstein Registry Number" xref: CiteXplore:14527957 "PubMed citation" xref: KEGG GLYCAN:G00374 "KEGG GLYCAN" is_a: CHEBI:22485 ! glucosamine oligosaccharide is_a: CHEBI:25174 ! mannooligosaccharide is_a: CHEBI:59520 ! N-glycan [Term] id: CHEBI:59580 name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp def: "A branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown." [] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc" RELATED [ChEBI:] synonym: "C32H55NO25" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-32(23(48)27(25)58-31-22(47)18(43)15(40)9(3-34)53-31)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=PEOXGOPDODNWAZ-NPZCYHEODP" RELATED InChIKey [ChEBI:] synonym: "lacto-N-fucopentose II" RELATED [ChEBI:] xref: CiteXplore:10640784 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide [Term] id: CHEBI:59581 name: [(->3)alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap(1->)]3 def: "A branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella." [] synonym: "[(->3)alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha(1->)]3" RELATED [ChEBI:] synonym: "C72H122O52" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C72H122O52/c1-16-22(79)7-25(82)62(103-16)119-55-37(88)31(13-76)111-70(58(55)122-67-45(96)40(91)34(85)28(10-73)108-67)115-51-20(5)106-65(46(97)42(51)93)118-54-36(87)30(12-75)110-69(49(54)100)124-60-57(121-64-27(84)9-24(81)18(3)105-64)39(90)33(15-78)113-72(60)116-52-21(6)107-66(47(98)43(52)94)117-53-35(86)29(11-74)109-68(48(53)99)123-59-56(120-63-26(83)8-23(80)17(2)104-63)38(89)32(14-77)112-71(59)114-50-19(4)102-61(101)44(95)41(50)92/h16-101H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OFXNOCSXWWUDNH-XYTHNONWBQ" RELATED InChIKey [ChEBI:] synonym: "S. thymurium SH 4809 O-PS dodecasaccharide" RELATED [ChEBI:] xref: CiteXplore:10640784 "PubMed citation" is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:59582 name: clocortolone def: "16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders." [] synonym: "(6alpha,11beta,16alpha)-9-chloro-6-fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methyl-1,4-pregnadien-3,20-dione" RELATED [ChEBI:] synonym: "9-chloro-6alpha-fluoro-16alpha-methyl-1,4-pregnadiene-11beta,21-diol-3,20-dione" RELATED [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "C22H28ClFO4" RELATED FORMULA [ChEBI:] synonym: "clocortolona" RELATED INN [ChemIDplus:] synonym: "clocortolone" RELATED INN [ChemIDplus:] synonym: "clocortolonum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YMTMADLUXIRMGX-RFPWEZLHBM" RELATED InChIKey [ChEBI:] xref: Beilstein:6318064 "Beilstein Registry Number" xref: ChemIDplus:4828-27-7 "CAS Registry Number" xref: DrugBank:DB00838 "DrugBank" xref: KEGG DRUG:4828-27-7 "CAS Registry Number" xref: KEGG DRUG:D07719 "KEGG DRUG" xref: Patent:DE2011559 "Patent" xref: Patent:NL6412708 "Patent" xref: Patent:US3729495 "Patent" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:59683 ! antipruritic drug [Term] id: CHEBI:59583 name: clocortolone pivalate def: "The 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders." [] synonym: "(6alpha,11beta,16alpha)-9-chloro-6-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-pivalate" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C" RELATED SMILES [ChEBI:] synonym: "C27H36ClFO5" RELATED FORMULA [ChEBI:] synonym: "clocortolone 21-pivalate" RELATED [ChemIDplus:] synonym: "InChI=1/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SXYZQZLHAIHKKY-GSTUPEFVBM" RELATED InChIKey [ChEBI:] xref: ChemIDplus:34097-16-0 "CAS Registry Number" xref: DrugBank:DB00838 "DrugBank" xref: KEGG DRUG:34097-16-0 "CAS Registry Number" xref: KEGG DRUG:D02287 "KEGG DRUG" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:47909 ! 3-oxo Delta(4)-steroid is_a: CHEBI:50784 ! pivalate ester relationship: has_functional_parent CHEBI:59582 ! clocortolone relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:59683 ! antipruritic drug [Term] id: CHEBI:59584 name: alpha-D-Manp-(1->2)-D-Manp def: "A glycosylmannose consisting of D-mannose having an alpha-D-mannosyl residue attached at the 2-position." [] synonym: "2-O-alpha-D-mannopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-Man-(1->2)-D-Man" RELATED [ChEBI:] synonym: "alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannosyl-(1->2)-D-mannose" RELATED [ChEBI:] synonym: "alpha-Man-(1->2)-Man" RELATED [ChEBI:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIWPGCMGAMJNRG-VXSGSMIHBW" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1625922 "Beilstein Registry Number" xref: CiteXplore:7693464 "PubMed citation" is_a: CHEBI:35318 ! glycosylmannose [Term] id: CHEBI:59585 name: clondronate(2-) def: "The dianion resulting from the removal of two protons from clondronic acid." [] synonym: "(dichloromethanediyl)bis[hydrogen (phosphonate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2Cl2O6P2" RELATED FORMULA [ChEBI:] synonym: "clodronate" RELATED [ChEBI:] synonym: "clodronate dianion" RELATED [ChEBI:] synonym: "dichloromethylene-1,1-bis(hydrogen phosphate)" RELATED [ChEBI:] synonym: "dichloromethylenebisphosphonate" RELATED [ChEBI:] synonym: "InChI=1/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/p-2/fCH2Cl2O6P2/h4,7H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ACSIXWWBWUQEHA-FNMJQPOHCP" RELATED InChIKey [ChEBI:] synonym: "OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:5816842 "Beilstein Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: is_conjugate_base_of CHEBI:110423 ! clodronic acid [Term] id: CHEBI:59586 name: clodronic acid disodium salt def: "The disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." [] synonym: "[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "CH2Cl2Na2O6P2" RELATED FORMULA [ChEBI:] synonym: "clodronate disodium" RELATED [KEGG DRUG:] synonym: "clodronate sodium" RELATED [ChemIDplus:] synonym: "clodronic acid disodium salt" EXACT [KEGG DRUG:] synonym: "disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium (dichloromethylene)bisphosphonate" RELATED [ChemIDplus:] synonym: "disodium (dichloromethylene)diphosphonate" RELATED [ChemIDplus:] synonym: "disodium clodronate" RELATED [ChemIDplus:] synonym: "disodium dichloromethylene diphosphonate" RELATED [ChemIDplus:] synonym: "disodium dihydrogen (dichloromethylene)diphosphonate" RELATED [ChemIDplus:] synonym: "InChI=1/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2/fCH2Cl2O6P2.2Na/h4,7H;;/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=HJKBJIYDJLVSAO-NJAVCXJCCG" RELATED InChIKey [ChEBI:] synonym: "sodium clodronate" RELATED [ChemIDplus:] xref: Beilstein:5841154 "Beilstein Registry Number" xref: ChemIDplus:22560-50-5 "CAS Registry Number" xref: KEGG DRUG:22560-50-5 "CAS Registry Number" xref: KEGG DRUG:D07720 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59585 ! clondronate(2-) relationship: has_role CHEBI:50646 ! bone density conservation agent [Term] id: CHEBI:59587 name: disodium clodronate tetrahydrate def: "The tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases." [] synonym: "CH10Cl2Na2O10P2" RELATED FORMULA [ChEBI:] synonym: "clodronate disodium" RELATED [ChEBI:] synonym: "clodronate disodium tetrahydrate" RELATED [ChEBI:] synonym: "disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]--water(1/4)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium (dichloromethylene)disphosphonate tetrahydrate" RELATED [ChEBI:] synonym: "InChI=1/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2/q;2*+1;;;;/p-2/fCH2Cl2O6P2.2Na.4H2O/h4,7H;;;;;;/q-2;2m;;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=XWHPUCFOTRBMGS-UCFLNHRMCF" RELATED InChIKey [ChEBI:] synonym: "O.O.O.O.[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O" RELATED SMILES [ChEBI:] xref: ChEBI:88416-50-6 "CAS Registry Number" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:59586 ! clodronic acid disodium salt relationship: has_role CHEBI:50646 ! bone density conservation agent [Term] id: CHEBI:59589 name: clomocycline def: "Tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia." [] synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "C23H25ClN2O9" RELATED FORMULA [ChEBI:] synonym: "chlormethylenecycline" RELATED [DrugBank:] synonym: "clomocyclina" RELATED INN [ChemIDplus:] synonym: "clomocycline" RELATED INN [ChemIDplus:] synonym: "clomocyclinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=GJGDLRSSCNAKGL-NQXUBWMGDL" RELATED InChIKey [ChEBI:] xref: ChemIDplus:1181-54-0 "CAS Registry Number" xref: DrugBank:DB00453 "DrugBank" xref: KEGG DRUG:1181-54-0 "CAS Registry Number" xref: KEGG DRUG:D06885 "KEGG DRUG" xref: Patent:BE628142 "Patent" is_a: CHEBI:26895 ! tetracyclines relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor [Term] id: CHEBI:5959 name: irbesartan alt_id: CHEBI:521066 def: "A biphenylyltetrazole that has formula C25H28N6O." [] synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" RELATED [IUPAC:] synonym: "Avapro" RELATED BRAND_NAME [KEGG DRUG:] synonym: "BMS 186295" RELATED [ChemIDplus:] synonym: "C25H28N6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=YOSHYTLCDANDAN-LELJVTLKCS" RELATED InChIKey [ChEBI:] synonym: "irbesartan" RELATED INN [ChemIDplus:] synonym: "Irbesartan" EXACT [KEGG COMPOUND:] xref: Beilstein:6620400 "Beilstein Registry Number" xref: ChemIDplus:138402-11-6 "CAS Registry Number" xref: DrugBank:DB01029 "DrugBank" xref: KEGG COMPOUND:138402-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C07469 "KEGG COMPOUND" xref: KEGG DRUG:D00523 "KEGG DRUG" xref: Patent:US5270317 "Patent" xref: Patent:WO9114679 "Patent" is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:59590 name: clorazepic acid anion def: "The anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid." [] synonym: "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate" RELATED [ChEBI:] synonym: "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "C16H10ClN2O3" RELATED FORMULA [ChEBI:] synonym: "clorazepate" RELATED [ChEBI:] synonym: "InChI=1/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1/fC16H10ClN2O3/h18H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDDJGVMJFWAHJX-BLEIOPMUCE" RELATED InChIKey [ChEBI:] xref: Beilstein:8125954 "Beilstein Registry Number" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:3761 ! clorazepic acid [Term] id: CHEBI:59591 name: clorazepate monopotassium def: "The potassium salt of clorazepic acid." [] synonym: "[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "C16H10ClKN2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1/fC16H10ClN2O3.K/h18H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=ULEUKTXFAJZAAV-JTWCDPCRCJ" RELATED InChIKey [ChEBI:] synonym: "monopotassium clorazepate" RELATED [ChemIDplus:] synonym: "potassium 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate" RELATED [ChemIDplus:] synonym: "potassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:697246 "Beilstein Registry Number" xref: ChemIDplus:5991-71-9 "CAS Registry Number" xref: KEGG DRUG:D03562 "KEGG DRUG" is_a: CHEBI:26218 ! potassium salt relationship: has_part CHEBI:59590 ! clorazepic acid anion relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:59592 name: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group def: "A hexaarabinofuranosyl group corresponding to part of the arabinogalactan portion of the lipoarabinomannan from Mycobacterium tuberculosis." [] synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)]-alpha-D-Ara-(1->5)-alpha-D-Ara-yl group" RELATED [ChEBI:] synonym: "beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-yl group" RELATED [ChEBI:] synonym: "beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl group" RELATED [ChEBI:] synonym: "beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl" RELATED [ChEBI:] synonym: "beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl group" RELATED [ChEBI:] synonym: "beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group" RELATED [ChEBI:] synonym: "C30H49O24" RELATED FORMULA [ChEBI:] synonym: "hexa-Araf" RELATED [ChEBI:] xref: CiteXplore:12368438 "PubMed citation" is_a: CHEBI:59595 ! arabinofuranosyl group relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59593 name: 5-aminoisatin def: "Isatin substituted at C-5 by an amino group." [] synonym: "5-amino-1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminoindoline-2,3-dione" RELATED [ChEBI:] synonym: "C8H6N2O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C8H6N2O2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,9H2,(H,10,11,12)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=NJTNUMGNMGRBNP-KZFATGLACC" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2NC(=O)C(=O)c2c1" RELATED SMILES [ChEBI:] xref: Beilstein:131239 "Beilstein Registry Number" xref: CiteXplore:19834914 "PubMed citation" is_a: CHEBI:24793 ! indoledione relationship: has_functional_parent CHEBI:27539 ! isatin [Term] id: CHEBI:59594 name: colesevelam def: "A polyallylamine cross-linked with epichlorohydrin and alkylated with 1-bromodecane and 6-bromohexyltrimethylammonium bromide. It is used as its hydrochloride as an orally administered bile acid sequestrant to reduce the amount of cholesterol and certain fatty substances in the blood." [] synonym: "colesevelam" RELATED INN [ChemIDplus:] xref: ChemIDplus:182815-43-6 "CAS Registry Number" xref: DrugBank:DB00930 "DrugBank" xref: KEGG DRUG:D07743 "KEGG DRUG" xref: Patent:US5693675 "Patent" xref: Patent:WO9534585 "Patent" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:53242 ! vinyl polymer relationship: has_role CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:59595 name: arabinofuranosyl group def: "A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of an arabinofuranose and, by extension, of a lower oligosaccharide having arabinofuranose at the reducing end." [] synonym: "arabinofuranosyl groups" RELATED [ChEBI:] is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:59596 name: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo(1->3)-alpha-D-Rhap4NFo-yl group def: "A glycosyl group consisting of three 4-N-formyl-D-rhamnosaminyl residues corresponding to part of the A and M antigens from Brucella species." [] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:] synonym: "alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo(1->3)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:] synonym: "C21H34N3O12" RELATED FORMULA [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:59597 name: alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-yl group def: "A glycosyl group consisting of five 4-N-formyl-D-rhamnosaminyl residues corresponding to part of the A and M antigens from Brucella species." [] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:] synonym: "alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:] synonym: "C35H56N5O20" RELATED FORMULA [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:59598 name: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-yl group def: "A glycosyl group consisting of five 4-N-formyl-D-rhamnosaminyl residues joined by alpha-(1->2)-linkages; corresponds to part of the A and M antigens from Brucella species." [] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl group" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl" RELATED [ChEBI:] synonym: "4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl group" RELATED [ChEBI:] synonym: "alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-yl group" RELATED [ChEBI:] synonym: "C35H56N5O20" RELATED FORMULA [ChEBI:] xref: CiteXplore:2474505 "PubMed citation" is_a: CHEBI:24403 ! glycosyl group [Term] id: CHEBI:59599 name: colesevelam hydrochloride def: "The hydrochloride of colesevelam. It is used as an orally administered bile acid sequestrant to reduce the amount of cholesterol and certain fatty substances in the blood." [] synonym: "colesevelam HCl" RELATED [ChemIDplus:] xref: ChemIDplus:182815-44-7 "CAS Registry Number" xref: DrugBank:DB00930 "DrugBank" xref: KEGG DRUG:182815-44-7 "CAS Registry Number" xref: KEGG DRUG:D03582 "KEGG DRUG" xref: Patent:US5693675 "Patent" xref: Patent:WO9534585 "Patent" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:53242 ! vinyl polymer relationship: has_part CHEBI:59594 ! colesevelam relationship: has_role CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:59600 name: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P def: "An amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached." [] synonym: "3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose" RELATED [ChEBI:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C36H62N2O36P2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H62N2O36P2/c37-17-23(50)20(47)15(66-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(67-29)8-65-34(31(52)53)2-13(21(48)26(70-34)11(44)5-40)69-36(33(56)57)3-14(22(49)27(72-36)12(45)6-41)68-35(32(54)55)1-9(42)19(46)25(71-35)10(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1/f/h52,54,56,58-59,61-62H" RELATED InChI [ChEBI:] synonym: "InChIKey=VTCPBFLNTJDSQN-LKUMARNUDS" RELATED InChIKey [ChEBI:] xref: CiteXplore:14625588 "PubMed citation" is_a: CHEBI:59268 ! amino pentasaccharide relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59601 name: patent blue V def: "A dark bluish synthetic dye used as a food colouring agent" [] synonym: "C27H33N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1/fC27H33N2O7S2/h30-31,34H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DHAHKSQXIXFZJB-SLPKAZAICL" RELATED InChIKey [ChEBI:] synonym: "N-(4-{[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:19804438 "PubMed citation" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:35286 ! iminium ion relationship: has_role CHEBI:37958 ! dye relationship: has_role CHEBI:50904 ! allergenic agent [Term] id: CHEBI:59602 name: colestipol hydrochloride synonym: "InChI=1/C4H13N3.C3H5ClO.ClH/c5-1-3-7-4-2-6;4-1-3-2-5-3;/h7H,1-6H2;3H,1-2H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJBNDADUQQUPLL-UHFFFAOYAD" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3814 ! colestipol relationship: has_role CHEBI:35821 ! anticholesteremic drug [Term] id: CHEBI:59604 name: ammonium hexachloroplatinate def: "A salt comprising separate ammonium cations and octahedral [PtCl6](2-) anions." [] synonym: "[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "Ammonium chloroplatinate" RELATED [ChemIDplus:] synonym: "ammonium hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammonium platinic chloride" RELATED [ChemIDplus:] synonym: "Ammonium platinum chloride" RELATED [ChemIDplus:] synonym: "Cl6H8N2Pt" RELATED FORMULA [ChEBI:] synonym: "Diammonium hexachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "Diammonium platinum hexachloride" RELATED [ChemIDplus:] synonym: "InChI=1/6ClH.2H3N.Pt/h6*1H;2*1H3;/q;;;;;;;;+4/p-4/f6Cl.2H4N.Pt/h6*1h;2*1H;/q6*-1;2*+1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=PCCGQTHFYHJATL-ISLMXAKICL" RELATED InChIKey [ChEBI:] synonym: "Platinum ammonium chloride" RELATED [ChemIDplus:] xref: ChemIDplus:16919-58-7 "CAS Registry Number" xref: CiteXplore:2936374 "PubMed citation" is_a: CHEBI:47704 ! ammonium salt relationship: has_part CHEBI:30119 ! hexachloroplatinate(2-) [Term] id: CHEBI:59605 name: disperse blue 124 def: "A mono-azo dye consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other." [] synonym: "2-(ethyl{3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl}amino)ethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(N-Ethyl-4-((5-nitrothiazol-2-yl)azo)-m-toluidino)ethyl acetate" RELATED [ChEBI:] synonym: "C.I. Disperse Blue 124" RELATED [ChEBI:] synonym: "C16H19N5O4S" RELATED FORMULA [ChEBI:] synonym: "CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMAJVAFLGGPIPN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] xref: ChemIDplus:15141-18-1 "CAS Registry Number" xref: ChemIDplus:61951-51-7 "CAS Registry Number" xref: CiteXplore:15462465 "PubMed citation" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38418 ! 1,3-thiazole is_a: CHEBI:48959 ! monoazo compound relationship: has_role CHEBI:37958 ! dye relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:59606 name: sodium hexachloroplatinate def: "A salt comprising separate sodium cations and octahedral [PtCl6](2-) anions." [] synonym: "[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "Cl6Na2Pt" RELATED FORMULA [ChEBI:] synonym: "Disodium hexachloroplatinate" RELATED [ChemIDplus:] synonym: "InChI=1/6ClH.2Na.Pt/h6*1H;;;/q;;;;;;2*+1;+4/p-6/f6Cl.2Na.Pt/h6*1h;;;/q6*-1;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=QGFSULIVEYGQQY-VJTWOWHICC" RELATED InChIKey [ChEBI:] synonym: "sodium hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:16923-58-3 "CAS Registry Number" xref: CiteXplore:2936374 "PubMed citation" is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:30119 ! hexachloroplatinate(2-) [Term] id: CHEBI:59607 name: quaternium-15 def: "A quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent." [] synonym: "1-(3-chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride" RELATED [ChemIDplus:] synonym: "1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride" RELATED [ChemIDplus:] synonym: "1-[3-chloroprop-2-en-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1(3),(7)]decane chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "C9H16Cl2N4" RELATED FORMULA [ChEBI:] synonym: "Hexamethylenetetramine chloroallyl chloride" RELATED [ChemIDplus:] synonym: "InChI=1/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/fC9H16ClN4.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UKHVLWKBNNSRRR-GRYYMHDTCW" RELATED InChIKey [ChEBI:] synonym: "Methenamine 3-chloroallylochloride" RELATED [ChemIDplus:] synonym: "N-(3-Chloroallyl)hexaminium chloride" RELATED [ChemIDplus:] xref: Beilstein:9300843 "Beilstein Registry Number" xref: ChemIDplus:4080-31-3 "CAS Registry Number" xref: CiteXplore:15462465 "PubMed citation" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:6824 ! hexamethylenetetramine relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50904 ! allergenic agent relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:59608 name: sodium tetrachloroplatinate def: "A salt comprising separate sodium cations and square planar [PtCl4](2-) anions." [] synonym: "[Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "Cl4Na2Pt" RELATED FORMULA [ChEBI:] synonym: "Disodium tetrachloroplatinate" RELATED [ChemIDplus:] synonym: "Disodium tetrachloroplatinate(2-)" RELATED [ChemIDplus:] synonym: "InChI=1/4ClH.2Na.Pt/h4*1H;;;/q;;;;2*+1;+2/p-4/f4Cl.2Na.Pt/h4*1h;;;/q4*-1;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=UXSGJRDAUMCHRP-WORCACKBCE" RELATED InChIKey [ChEBI:] synonym: "Platinous sodium chloride" RELATED [ChemIDplus:] synonym: "sodium (SP-4-1)-tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium chloroplatinite" RELATED [ChemIDplus:] synonym: "Sodium platinochloride" RELATED [ChemIDplus:] synonym: "sodium tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:10026-00-3 "CAS Registry Number" xref: CiteXplore:2936374 "PubMed citation" is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:30118 ! tetrachloroplatinate(2-) [Term] id: CHEBI:59609 name: diclofenac beta-D-glucosiduronic acid def: "A beta-D-glucuronide metabolite of diclofenac." [] synonym: "1-O-({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19Cl2NO8" RELATED FORMULA [ChEBI:] synonym: "diclofenac acyl glucuronide" RELATED [ChEBI:] synonym: "diclofenac glucuronide" RELATED [ChEBI:] synonym: "InChI=1/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1/f/h28H" RELATED InChI [ChEBI:] synonym: "InChIKey=JXIKYYSIYCILNG-OMYMUIDDDE" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] xref: Beilstein:8521474 "Beilstein Registry Number" xref: CiteXplore:17123753 "PubMed citation" is_a: CHEBI:15341 ! beta-D-glucosiduronic acid relationship: has_functional_parent CHEBI:47381 ! diclofenac relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:59610 name: 4'-hydroxydiclofenac quinone imine def: "A quinone imine metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation." [] synonym: "4'-hydroxy diclofenac benzoquinone" RELATED [ChEBI:] synonym: "C14H9Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H9Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7H,5H2,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SKLQQURDEJYWEY-LILDFLRNCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1ccccc1N=C1C(Cl)=CC(=O)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "{2-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:10683401 "Beilstein Registry Number" xref: CiteXplore:17123753 "PubMed citation" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:50193 ! quinone imine relationship: has_functional_parent CHEBI:47381 ! diclofenac relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:59611 name: 5-hydroxydiclofenac quinone imine def: "A quinone imine metabolite of diclofenac arising from 5-hydroxylation followed by oxidation." [] synonym: "5-hydroxy diclofenac benzoquinone" RELATED [ChEBI:] synonym: "C14H9Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)/b17-12+/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=GTSUHSLLLCOPRM-LWCBKNGODQ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC1=CC(=O)C=C\\C\\1=N/c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "{(6E)-6-[(2,6-dichlorophenyl)imino]-3-oxocyclohexa-1,4-dien-1-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8851517 "Beilstein Registry Number" xref: CiteXplore:17123753 "PubMed citation" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:50193 ! quinone imine relationship: has_functional_parent CHEBI:47381 ! diclofenac relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:59612 name: 5-hydroxydiclofenac def: "The 5-hydroxylated metabolite of diclofenac." [] synonym: "2-[(2,6-Dichloroanilino)-5-hydroxyphenyl]acetic acid" RELATED [ChemIDplus:] synonym: "5-hydroxy diclofenac" RELATED [ChEBI:] synonym: "C14H11Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VNQURRWYKFZKJZ-LILDFLRNCE" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4199419 "Beilstein Registry Number" xref: ChemIDplus:69002-84-2 "CAS Registry Number" xref: CiteXplore:17123753 "PubMed citation" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:47381 ! diclofenac relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:59613 name: 4'-hydroxydiclofenac def: "The 4'-hydroxylated metabolite of diclofenac." [] synonym: "(o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acid" RELATED [ChemIDplus:] synonym: "4'-hydroxy diclofenac" RELATED [ChEBI:] synonym: "C14H11Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=KGVXVPRLBMWZLG-LILDFLRNCP" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl" RELATED SMILES [ChEBI:] synonym: "{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4198042 "Beilstein Registry Number" xref: ChemIDplus:64118-84-9 "CAS Registry Number" xref: CiteXplore:17123753 "PubMed citation" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:47381 ! diclofenac relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:59614 name: 6P-beta-D-Galp-(1->4)-alpha-D-Manp def: "A disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." [] synonym: "4-O-(6-O-phosphono-beta-D-galactopyranosyl)-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6P-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8+,9-,10-,11+,12+/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] synonym: "InChIKey=ITPHOIFCAFNCLL-SVULQHTMDC" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PO4-6-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:] xref: CiteXplore:7808469 "PubMed citation" is_a: CHEBI:23843 ! disaccharide phosphate is_a: CHEBI:35318 ! glycosylmannose relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59615 name: 6P-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp def: "A trisaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." [] synonym: "6P-[beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:] synonym: "C18H33O19P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H33O19P/c19-1-4-7(21)9(23)12(26)17(34-4)37-15-8(22)6(3-32-38(29,30)31)35-18(13(15)27)36-14-5(2-20)33-16(28)11(25)10(14)24/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7+,8+,9+,10-,11+,12-,13-,14-,15+,16+,17+,18+/m1/s1/f/h29-30H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPRPEQRSDHTXEP-RNJKSDRLDI" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PO4-6-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:] xref: CiteXplore:7808469 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate is_a: CHEBI:27150 ! trisaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59616 name: beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-alpha-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc def: "A highly branched nonasaccharide found on Cry j 1, the major allergen of Cryptomeria japonica pollen." [] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-GlcNAcp-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcNAcp-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->4)-beta-D-GlcNAcp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcNAcp" RELATED [JCBN:] synonym: "C61H102N4O44" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "GlcNAcbeta1-2Manalpha1-6(GlcNAcbeta1-2Manalpha1-3)(Xylbeta1-2)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-3)GlcNAc" RELATED [ChEBI:] synonym: "GN2M3FX" RELATED [ChEBI:] synonym: "InChI=1/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53?,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1/f/h62-65H" RELATED InChI [ChEBI:] synonym: "InChIKey=AVKOSBZBWSUEOK-WZAKMWCFDW" RELATED InChIKey [ChEBI:] xref: CiteXplore:15144470 "PubMed citation" is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:59617 name: 6-P-[alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp def: "A tetrasaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan." [] synonym: "6-P-[alpha-L-Ara-(1->2)-beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "alpha-L-arabinofuranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-6-O-phosohono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-arabinosyl-(1->2)-beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:] synonym: "C23H41O23P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C23H41O23P/c24-1-5-9(27)12(30)19(46-21-15(33)10(28)6(2-25)41-21)23(42-5)45-18-11(29)8(4-39-47(36,37)38)43-22(16(18)34)44-17-7(3-26)40-20(35)14(32)13(17)31/h5-35H,1-4H2,(H2,36,37,38)/t5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15-,16-,17-,18+,19-,20+,21+,22+,23+/m1/s1/f/h36-37H" RELATED InChI [ChEBI:] synonym: "InChIKey=UBPIVIAUCLQNKS-UZMZPVTRDP" RELATED InChIKey [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PO4-6-[alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:] xref: CiteXplore:7808469 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate is_a: CHEBI:50126 ! tetrasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:59618 name: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan." [] synonym: "alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-30(23(53)17(47)10(4-40)61-35)67-36-29(22(52)16(46)11(5-41)62-36)66-33-25(55)26(18(48)12(6-42)59-33)63-34-28(21(51)15(45)9(3-39)60-34)65-32-24(54)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BTPNFLWDUYVKEU-NUPSYLCNBK" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:6192914 "PubMed citation" is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:59619 name: 6-P-[beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp def: "A pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan." [] synonym: "6-P-[beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man" RELATED [ChEBI:] synonym: "beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose" RELATED [ChEBI:] synonym: "C30H53O29P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C30H53O29P/c31-1-6-11(35)15(39)18(42)27(52-6)57-23-12(36)7(2-32)53-28(19(23)43)58-24-13(37)8(3-33)54-29(20(24)44)59-25-14(38)10(5-50-60(47,48)49)55-30(21(25)45)56-22-9(4-34)51-26(46)17(41)16(22)40/h6-46H,1-5H2,(H2,47,48,49)/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1/f/h47-48H" RELATED InChI [ChEBI:] synonym: "InChIKey=QLIPZPQDQLCALD-FRXZPZTEDD" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "PO(4)-6-[beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp" RELATED [ChEBI:] xref: CiteXplore:7808469 "PubMed citation" is_a: CHEBI:16916 ! oligosaccharide phosphate is_a: CHEBI:35369 ! pentasaccharide relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:5962 name: irgarol 1051 def: "A diamine that has formula C11H19N5S." [] synonym: "C11H19N5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSc1nc(NC2CC2)nc(NC(C)(C)C)n1" RELATED SMILES [ChEBI:] synonym: "Cybutryne" RELATED [ChemIDplus:] synonym: "InChI=1/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)/f/h12,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDHLIWCXDDZUFH-KSKJGAJJCU" RELATED InChIKey [ChEBI:] synonym: "Irgarol 1051" RELATED BRAND_NAME [ChEBI:] synonym: "N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:792218 "Beilstein Registry Number" xref: ChemIDplus:28159-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C10927 "KEGG COMPOUND" is_a: CHEBI:23666 ! diamine relationship: has_parent_hydride CHEBI:30259 ! 1,3,5-triazine relationship: has_role CHEBI:51076 ! antifouling biocide [Term] id: CHEBI:59620 name: GPL-1 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex." [] synonym: "C71H126N4O19" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C71H126N4O19/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(76)44-55(77)74-54(43-52-40-37-36-38-41-52)67(85)75-56(48(4)90-71-65(60(81)58(79)50(6)92-71)94-70-61(82)59(80)57(78)49(5)91-70)68(86)73-47(3)66(84)72-46(2)45-89-69-62(83)64(88-9)63(87-8)51(7)93-69/h36-38,40-41,46-51,53-54,56-65,69-71,76,78-83H,10-35,39,42-45H2,1-9H3,(H,72,84)(H,73,86)(H,74,77)(H,75,85)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65+,69?,70-,71?/m0/s1/f/h72-75H" RELATED InChI [ChEBI:] synonym: "InChIKey=PZOHPVWRSNXCRP-LWKRUVBMDU" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 ! glycopeptidolipid relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59621 name: L-lysyl-D-alanine def: "A dipeptide formed from L-lysyl and D-alanyl residues." [] synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] synonym: "InChIKey=QOOWRKBDDXQRHC-AGXKGLJEDS" RELATED InChIKey [ChEBI:] synonym: "L-lysyl-D-alanine" EXACT [ChEBI:] synonym: "Lys-Ala" RELATED [JCBN:] xref: CiteXplore:2473994 "PubMed citation" is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:59622 name: L-lysyl-D-alanyl-D-alanine def: "A linear tripeptide comprised of one L-lysine residue and two D-alanyl residues." [] synonym: "C12H24N4O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N4O4/c1-7(10(17)16-8(2)12(19)20)15-11(18)9(14)5-3-4-6-13/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9+/m1/s1/f/h15-16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZIJIFCXUCZHOL-IQXSSTAMDC" RELATED InChIKey [ChEBI:] synonym: "L-lysyl-D-alanyl-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lys-D-Ala-D-Ala" RELATED [JCBN:] synonym: "Lysyl-alanyl-alanine" RELATED [ChemIDplus:] xref: Beilstein:2288704 "Beilstein Registry Number" xref: ChemIDplus:33755-56-5 "CAS Registry Number" xref: CiteXplore:2473994 "PubMed citation" is_a: CHEBI:47923 ! tripeptide [Term] id: CHEBI:59623 name: (5R)-5-isopropenyl-2-methylcyclohexane-1-hydroperoxide def: "A hydroperoxide derived from (R)-limonene." [] synonym: "(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC1CC[C@H](CC1OO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h8-11H,1,4-6H2,2-3H3/t8?,9-,10?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPSGOHUUMKVEZ-HWOCKDDLBB" RELATED InChIKey [ChEBI:] xref: CiteXplore:20163165 "PubMed citation" is_a: CHEBI:35924 ! peroxol relationship: has_parent_hydride CHEBI:15382 ! (4R)-limonene relationship: has_role CHEBI:50904 ! allergenic agent relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:59624 name: (5R)-5-isopropenyl-1,2-dimethylcyclohexane-1-hydroperoxide synonym: "CC1CC[C@H](CC1(C)OO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-8(2)10-6-5-9(3)11(4,7-10)13-12/h9-10,12H,1,5-7H2,2-4H3/t9?,10-,11?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PAWAQGFGYJWLSH-HSOILSAZBE" RELATED InChIKey [ChEBI:] is_a: CHEBI:35924 ! peroxol relationship: has_functional_parent CHEBI:15400 ! (-)-carvone relationship: has_role CHEBI:50904 ! allergenic agent relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:59626 name: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp def: "A linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan." [] synonym: "beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H62O31" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C36H62O31/c37-1-7-14(44)20(50)26(31(56)57-7)63-33-28(22(52)16(46)9(3-39)59-33)65-35-30(24(54)18(48)11(5-41)61-35)67-36-29(23(53)17(47)12(6-42)62-36)66-34-27(21(51)15(45)10(4-40)60-34)64-32-25(55)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32+,33-,34+,35-,36-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MHUAZJAOXIRZBG-WUVDAFMYBU" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:1373405 "PubMed citation" is_a: CHEBI:35368 ! hexasaccharide [Term] id: CHEBI:59627 name: 4-isopropyl-1-methylcyclohexane-1-hydroperoxide def: "The 1-hydroperoxy derivative of p-menthane." [] synonym: "1-methyl-4-(1-methylethyl)cyclohexyl hydroperoxide" RELATED [ChEBI:] synonym: "4-propan-2-yl-1-methylcyclohexyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(C)(CC1)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h8-9,11H,4-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGYLMBSLEMLUSN-UHFFFAOYAM" RELATED InChIKey [ChEBI:] xref: CiteXplore:20163165 "PubMed citation" is_a: CHEBI:35924 ! peroxol relationship: has_parent_hydride CHEBI:25826 ! p-menthane relationship: has_role CHEBI:50904 ! allergenic agent relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:59628 name: phosphopeptidomannan def: "A phosphomannan consisting of a homopolymeric beta-(1->2)-linked mannan portion connected to a peptide via a phosphodiester linkage." [] synonym: "phosphopeptidomannans" RELATED [ChEBI:] is_a: CHEBI:16178 ! phosphomannan [Term] id: CHEBI:59629 name: N-ethylsuccinimide-mycothiol conjugate def: "A mycothiol conjugate arising from formal addition of the side-chain sulfur atom of the cysteine residue of mycothiol across the C=C double bond of N-ethylmaleimide." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "1-O-(2-{[N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H37N3O14S" RELATED FORMULA [ChEBI:] synonym: "CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H37N3O14S/c1-3-26-11(29)4-10(22(26)38)41-6-8(24-7(2)28)21(37)25-12-14(31)13(30)9(5-27)39-23(12)40-20-18(35)16(33)15(32)17(34)19(20)36/h8-10,12-20,23,27,30-36H,3-6H2,1-2H3,(H,24,28)(H,25,37)/t8-,9+,10?,12+,13+,14+,15-,16-,17+,18+,19+,20-,23+/m0/s1/f/h24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=YFFJOSWPXOIETK-NDTXEDBHDF" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18772286 "PubMed citation" is_a: CHEBI:59633 ! mycothiol S-conjugate relationship: has_functional_parent CHEBI:44348 ! N-ethylsuccinimide [Term] id: CHEBI:59630 name: acetophenone-mycothiol conjugate def: "The S-conjugate of mycothiol and acetophenone." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "1-O-(2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H36N2O13S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H36N2O13S/c1-10(29)26-12(8-41-9-13(30)11-5-3-2-4-6-11)24(38)27-15-17(32)16(31)14(7-28)39-25(15)40-23-21(36)19(34)18(33)20(35)22(23)37/h2-6,12,14-23,25,28,31-37H,7-9H2,1H3,(H,26,29)(H,27,38)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1/f/h26-27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DCKKWVXFNSLGPY-MQCWSUNODY" RELATED InChIKey [ChEBI:] xref: SUBMITTER:18772286 "PubMed citation" is_a: CHEBI:59633 ! mycothiol S-conjugate [Term] id: CHEBI:59631 name: beta-D-mannosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl phosphate def: "A fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis." [] synonym: "beta-D-mannopyranosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H93O9P" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H93O9P/c1-34(2)17-10-18-35(3)19-11-20-36(4)21-12-22-37(5)23-13-24-38(6)25-14-26-39(7)27-15-28-40(8)29-16-30-41(9)31-32-53-56(51,52)55-46-45(50)44(49)43(48)42(33-47)54-46/h34-50H,10-33H2,1-9H3,(H,51,52)/t35?,36?,37?,38?,39?,40?,41?,42-,43-,44+,45+,46+/m1/s1/f/h51H" RELATED InChI [ChEBI:] synonym: "InChIKey=BWJJRAIVSKOEBE-KWVDMWETDB" RELATED InChIKey [ChEBI:] synonym: "Mannosyl C32-phosphoisoprenoid" RELATED [ChEBI:] synonym: "Mannosyl phosphoisoprenoid (C32)" RELATED [ChEBI:] xref: CiteXplore:14551186 "PubMed citation" is_a: CHEBI:21060 ! mannose phosphate is_a: CHEBI:24397 ! glycophospholipid [Term] id: CHEBI:59632 name: N-acetyl-S-phenacyl-L-cysteine def: "The S-phenacyl derivative of N-acetyl-L-cysteine." [] synonym: "(2R)-2-acetamido-3-(2-oxo-2-phenylethyl)sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(2-oxo-2-phenylethyl)sulfanylpropionic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-phenacylsulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-phenacylsulfanylpropionic acid" RELATED [ChEBI:] synonym: "C13H15NO4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H15NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)/t11-/m0/s1/f/h14,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=GBXIYVFOFVBRGY-CQTKIXGVDR" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6583750 "Beilstein Registry Number" xref: SUBMITTER:18772286 "PubMed citation" is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:47911 ! S-substituted N-acetyl-L-cysteine relationship: has_functional_parent CHEBI:27632 ! acetophenone [Term] id: CHEBI:59633 name: mycothiol S-conjugate def: "Any S-conjugate of mycothiol." [] synonym: "CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "mycothiol S-conjugates" RELATED [ChEBI:] xref: SUBMITTER:18772286 "PubMed citation" is_a: CHEBI:37449 ! 2-deoxy-alpha-D-glucoside relationship: has_functional_parent CHEBI:16768 ! mycothiol [Term] id: CHEBI:59634 name: N-acetyl-S-(N-ethylsuccinimido)-L-cysteine def: "An S-substituted N-acetyl-L-cysteine arising from formal addition of the side-chain sulfur atom to N-ethylmaleimide." [] synonym: "(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropionic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(N-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(N-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropionic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(N-ethylsuccinimido)sulfanylpropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-acetamido-3-(N-ethylsuccinimido)sulfanylpropionic acid" RELATED [ChEBI:] synonym: "C11H16N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCN1C(=O)CC(SC[C@H](NC(C)=O)C(O)=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O5S/c1-3-13-9(15)4-8(10(13)16)19-5-7(11(17)18)12-6(2)14/h7-8H,3-5H2,1-2H3,(H,12,14)(H,17,18)/t7-,8?/m0/s1/f/h12,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJQYLFDVNJHIBW-YVHMNKLFDH" RELATED InChIKey [ChEBI:] synonym: "N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-S-(N-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine" RELATED [ChEBI:] xref: Beilstein:6584253 "Beilstein Registry Number" xref: SUBMITTER:18772286 "PubMed citation" is_a: CHEBI:23509 ! cysteine derivative is_a: CHEBI:47911 ! S-substituted N-acetyl-L-cysteine relationship: has_functional_parent CHEBI:44348 ! N-ethylsuccinimide [Term] id: CHEBI:59635 name: organophosphonate oxoanion def: "An organic phosphonic acid derivative in which one or more oxygen atoms of the phosphonate group(s) has been deprotonated." [] synonym: "organophosphonate oxoanions" RELATED [ChEBI:] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives [Term] id: CHEBI:59636 name: PIM6 def: "A phosphatidylinositol mannoside having the phosphatidyl moiety (with specific O-acyl groups) at the 1-position, a single mannosyl redisude at the 2-position and a linear pentamannoside at position 6 of the inositol ring." [] synonym: "1-[(hydroxy{[(1R,2R,3S,4R,5R,6R)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl 9-methylnonadecanoate" RELATED [ChEBI:] synonym: "C81H147O43P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC(C)CCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C81H147O43P/c1-4-6-8-10-12-14-15-16-17-18-20-24-28-32-50(86)109-38-43(113-51(87)33-29-25-21-23-27-31-42(3)30-26-22-19-13-11-9-7-5-2)39-112-125(107,108)124-75-71(120-77-68(104)58(94)52(88)44(34-82)114-77)65(101)62(98)66(102)72(75)121-79-70(106)61(97)57(93)49(119-79)40-110-76-67(103)60(96)56(92)48(118-76)41-111-80-73(63(99)54(90)46(36-84)116-80)123-81-74(64(100)55(91)47(37-85)117-81)122-78-69(105)59(95)53(89)45(35-83)115-78/h42-49,52-85,88-106H,4-41H2,1-3H3,(H,107,108)/t42?,43?,44-,45-,46-,47-,48-,49-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81-/m1/s1/f/h107H" RELATED InChI [ChEBI:] synonym: "InChIKey=PVRNLLQYWFCITI-DCEKKNJBDY" RELATED InChIKey [ChEBI:] synonym: "PIM6" EXACT [ChEBI:] xref: CiteXplore:7542404 "PubMed citation" is_a: CHEBI:59466 ! phosphatidylinositol mannoside relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59637 name: S-nitrosomycothiol def: "The S-nitroso derivative of mycothiol." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "1-O-{2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H29N3O13S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H29N3O13S/c1-4(22)18-5(3-34-20-31)16(30)19-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,18,22)(H,19,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1/f/h18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SRWNXRWNXKQRNS-ZXVSWFQWDE" RELATED InChIKey [ChEBI:] synonym: "MSNO" RELATED [SUBMITTER:] xref: SUBMITTER:12809551 "PubMed citation" is_a: CHEBI:35800 ! nitroso compound relationship: has_functional_parent CHEBI:16768 ! mycothiol [Term] id: CHEBI:59638 name: mycothiol sulfinamide def: "The sulfinamide of mycothiol." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-3-(aminosulfinyl)-L-alanyl]amino}-2-deoxy-alpha-D-glucopyranoside" RELATED [IUPAC:] synonym: "1-O-(2-{[N-acetyl-3-(aminosulfinyl)-L-alanyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H31N3O13S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS(N)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H31N3O13S/c1-4(22)19-5(3-34(18)31)16(30)20-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3,18H2,1H3,(H,19,22)(H,20,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+,34?/m0/s1/f/h19-20H" RELATED InChI [ChEBI:] synonym: "InChIKey=CNDWLXPDCHCOGG-IDTRWETODH" RELATED InChIKey [ChEBI:] xref: SUBMITTER:12809551 "PubMed citation" is_a: CHEBI:25441 ! mycothiols [Term] id: CHEBI:59639 name: 5-(6-aminohexanamido)isatin def: "Isatin bearing a 6-aminohexanamido group at C-5." [] synonym: "5-[(6-aminocaproyl)amino]isatin" RELATED [ChEBI:] synonym: "5-[(6-aminohexanoyl)amino]isatin" RELATED [ChEBI:] synonym: "5-aminocaproyl-isatin" RELATED [ChEBI:] synonym: "6-amino-N-(2,3-dioxo-2,3-dihydro-1H-indol-5-yl)hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N3O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H17N3O3/c15-7-3-1-2-4-12(18)16-9-5-6-11-10(8-9)13(19)14(20)17-11/h5-6,8H,1-4,7,15H2,(H,16,18)(H,17,19,20)/f/h16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=GGXVBVHYDFHNQU-XQMQJMAZCZ" RELATED InChIKey [ChEBI:] synonym: "N-(6-aminohexanoyl)-5-aminoisatin" RELATED [ChEBI:] synonym: "NCCCCCC(=O)Nc1ccc2NC(=O)C(=O)c2c1" RELATED SMILES [ChEBI:] xref: CiteXplore:19834914 "PubMed citation" is_a: CHEBI:24793 ! indoledione is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:27539 ! isatin [Term] id: CHEBI:5964 name: iridodial def: "A dialdehyde that has formula C10H16O2." [] synonym: "2-methyl-5-(1-methyl-2-oxoethyl)cyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCC(C(C)C=O)C1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HMCYXRFNNOPPPR-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Iridodial" EXACT [KEGG COMPOUND:] xref: Beilstein:2042496 "Beilstein Registry Number" xref: KEGG COMPOUND:C06069 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102070003 "LIPID MAPS instance" is_a: CHEBI:38124 ! dialdehyde [Term] id: CHEBI:59640 name: N-acetylglucosamine is_a: CHEBI:21601 ! N-acetyl-hexosamine is_a: CHEBI:21638 ! N-acylglucosamine [Term] id: CHEBI:59641 name: alpha-L-Rhap-(1->2)-alpha-L-Rhap def: "A disaccharide consisting of two L-rhamnopyranose units joined by an alpha-(1->2)-linkage." [] synonym: "2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranose" RELATED [IUPAC:] synonym: "6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranose" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose" RELATED [IUPAC:] synonym: "alpha-L-Rha-(1->2)-alpha-L-Rha" RELATED [ChEBI:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LGZDMFLDPIGJEV-RTCVGBHABW" RELATED InChIKey [ChEBI:] xref: Beilstein:1686135 "Beilstein Registry Number" xref: CiteXplore:2438343 "PubMed citation" is_a: CHEBI:55333 ! glycosylrhamnose [Term] id: CHEBI:59642 name: bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether def: "The (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD)." [] synonym: "3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27ClO5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1" RELATED SMILES [ChEBI:] synonym: "EPI-001" RELATED [ChEBI:] synonym: "InChI=1/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HDTYUHNZRYZEEB-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: Beilstein:11927168 "Beilstein Registry Number" xref: SUBMITTER:20541699 "PubMed citation" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46786 ! diether relationship: has_functional_parent CHEBI:17754 ! glycerol relationship: has_functional_parent CHEBI:33216 ! bisphenol A relationship: has_role CHEBI:35497 ! androgen antagonist [Term] id: CHEBI:59643 name: thia fatty acid def: "Any sulfur-substituted fatty acid analogue, containing a variable number of carbon atoms and with the sulfur atom at any of a number of different positions. Members of this group are believed to have important pharmacological (antioxidant and antiatherosclerosis) properties." [] synonym: "sulfo-fatty acid" RELATED [ChEBI:] synonym: "sulfo-fatty acids" RELATED [ChEBI:] synonym: "sulfur-containing fatty acid" RELATED [ChEBI:] synonym: "sulfur-containing fatty acids" RELATED [ChEBI:] synonym: "thia fatty acids" RELATED [ChEBI:] xref: CiteXplore:15825830 "PubMed citation" xref: CiteXplore:15949791 "PubMed citation" is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:59644 name: oxo fatty acid def: "Any fatty acid containing the carbonyl group as an additional functional group." [] synonym: "oxo fatty acids" RELATED [ChEBI:] xref: CiteXplore:6434570 "PubMed citation" xref: CiteXplore:8454196 "PubMed citation" is_a: CHEBI:25754 ! oxo carboxylic acid is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:59646 name: GPL-21 def: "A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex" [] synonym: "C81H142N4O27" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C81H140N4O26.H2O/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98;/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98);1H2/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-;/m0./s1/f/h82-85,97H;" RELATED InChI [ChEBI:] synonym: "InChIKey=ORFKHCALHZTTTL-GVYCLLFHDZ" RELATED InChIKey [ChEBI:] synonym: "Mycobacterium avium serocomplex glycopeptidolipid" RELATED [ChEBI:] synonym: "O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O" RELATED SMILES [ChEBI:] xref: CiteXplore:2476400 "PubMed citation" is_a: CHEBI:59375 ! glycopeptidolipid relationship: has_role CHEBI:59132 ! antigen [Term] id: CHEBI:59647 name: serine palmitoyltransferase inhibitor def: "Any compound that inhibits the action of serine palmitoyltransferase (EC 2.3.1.50)." [] synonym: "serine palmitoyltransferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:59648 name: precursor Z(1-) def: "The anion resulting from the removal of the proton from the phosphate group of precursor Z." [] synonym: "8-amino-12-hydroxy-10-oxo-4,4a,5a,6,9,10,11,11a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-2-olate 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11N5O7P" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,9,12,16H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1/fC10H11N5O7P/h13,15H,11H2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWKBGJICLAAZAU-YIAJGNJMCJ" RELATED InChIKey [ChEBI:] synonym: "Nc1nc2NC3OC4COP([O-])(=O)OC4=C(O)C3Nc2c(=O)[nH]1" RELATED SMILES [ChEBI:] synonym: "precursor Z" RELATED [ChEBI:] xref: CiteXplore:12571227 "PubMed citation" is_a: CHEBI:58944 ! dialkyl phosphate anion relationship: is_conjugate_base_of CHEBI:52994 ! precursor Z [Term] id: CHEBI:59649 name: amorolfine hydrochloride def: "The hydrochloride salt of amorolfine." [] synonym: "(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;" RELATED InChI [ChEBI:] synonym: "InChIKey=XZKWIPVTHGWDCF-KUZYQSSXBM" RELATED InChIKey [ChEBI:] synonym: "meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" RELATED [ChEBI:] xref: Beilstein:9364702 "Beilstein Registry Number" xref: ChemIDplus:78613-38-4 "CAS Registry Number" xref: KEGG DRUG:78613-38-4 "CAS Registry Number" xref: KEGG DRUG:D01720 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:599440 ! amorolfine relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:59285 ! squalene monooxygenase inhibitor [Term] id: CHEBI:59650 name: amino fatty acid is_a: CHEBI:32952 ! amine is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:59651 name: arseno-mycothiol def: "The dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-arsono-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenomycothiol" RELATED [ChEBI:] synonym: "C17H31AsN2O15S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[As](O)(O)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1/f/h19-20,31-32H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFVRAZTLALLGR-IXJJYIHUDK" RELATED InChIKey [ChEBI:] xref: CiteXplore:19286650 "PubMed citation" is_a: CHEBI:22632 ! arsenic molecular entity relationship: is_conjugate_acid_of CHEBI:59653 ! arseno-mycothiol(1-) [Term] id: CHEBI:59652 name: prolinol def: "An amino alcohol formed by reduction of the amino acid proline." [] synonym: "(pyrrolidin-2-yl)methanol" RELATED [ChEBI:] synonym: "2-hydroxymethylpyrrolidine" RELATED [ChEBI:] synonym: "2-pyrrolidinemethanol" RELATED [ChemIDplus:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2" RELATED InChI [ChEBI:] synonym: "InChIKey=HVVNJUAVDAZWCB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "OCC1CCCN1" RELATED SMILES [ChEBI:] synonym: "pyrrolidin-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrrolidine-2-methanol" RELATED [ChEBI:] xref: Beilstein:79844 "Beilstein Registry Number" xref: ChemIDplus:498-63-5 "CAS Registry Number" is_a: CHEBI:59654 ! prolinols [Term] id: CHEBI:59653 name: arseno-mycothiol(1-) def: "The anion resulting from the removal of a proton from the arsenate group of arseno-mycothiol." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(hydroxyarsinato)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenomycothiol(1-)" RELATED [ChEBI:] synonym: "C17H30AsN2O15S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[As](O)([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-1/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1/fC17H30AsN2O15S/h19-20,31H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFVRAZTLALLGR-NITDWFICDI" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_acid_of CHEBI:59655 ! arseno-mycothiol(2-) relationship: is_conjugate_base_of CHEBI:59651 ! arseno-mycothiol [Term] id: CHEBI:59654 name: prolinols def: "The class of all compounds which contain a prolinol skeleton." [] is_a: CHEBI:22478 ! amino alcohol is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:59655 name: arseno-mycothiol(2-) def: "The dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol." [] synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-arsonato-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenomycothiol(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H29AsN2O15S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1/fC17H29AsN2O15S/h19-20H/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=UFFVRAZTLALLGR-TXZRFMCWDB" RELATED InChIKey [ChEBI:] xref: CiteXplore:19286650 "PubMed citation" is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:59653 ! arseno-mycothiol(1-) [Term] id: CHEBI:59656 name: phosphine oxide synonym: "[*]P([*])([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36599 ! acyclic heterone [Term] id: CHEBI:59657 name: pyryliums def: "Compounds containing a pyrylium skeleton" [] is_a: CHEBI:26407 ! pyrans is_a: CHEBI:38179 ! monocyclic heteroarene [Term] id: CHEBI:59658 name: pyrylium salt def: "Any salt of pyrylium or its derivatives" [] synonym: "pyrylium salts" RELATED [ChEBI:] is_a: CHEBI:24868 ! organic salt relationship: has_part CHEBI:59657 ! pyryliums [Term] id: CHEBI:59659 name: pyrenes is_a: CHEBI:51958 ! organic polycyclic compound [Term] id: CHEBI:59660 name: [5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid def: "A sulindac-based non-steroidal anti-inflammatory drug." [] synonym: "[(1Z)-5-fluoro-1-(4-isopropylbenzylidene)-2-methyl-1H-inden-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H21FO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccc(cc1)\\C=C1\\C(C)=C(CC(O)=O)c2cc(F)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=QCXBVGNDRYQVJO-LHVZMNOUDT" RELATED InChIKey [ChEBI:] synonym: "K-80003" RELATED [ChEBI:] xref: CiteXplore:20541701 "PubMed citation" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug [Term] id: CHEBI:59661 name: colistimethate(5-) def: "A mixture where R = H or Me. The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate." [] synonym: "C57H102N16O28S5R" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "colistimethate penta-anion" RELATED [ChEBI:] synonym: "colistin methanesulfonate(5-)" RELATED [ChEBI:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: has_part CHEBI:59666 ! colistimethate A(5-) relationship: has_part CHEBI:59667 ! colistimethate B(5-) relationship: is_conjugate_base_of CHEBI:59662 ! colistimethate [Term] id: CHEBI:59662 name: colistimethate def: "A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid. It is prepared from colistin by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic, it is used as its penta-sodium salt in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii." [] synonym: "C57H107N16O28S5R" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" xref: DrugBank:DB01111 "DrugBank" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:37793 ! amino sulfonic acid is_a: CHEBI:59062 ! polymyxin relationship: has_functional_parent CHEBI:37943 ! colistin relationship: has_part CHEBI:59669 ! colistimethate A relationship: has_part CHEBI:59671 ! colistimethate B relationship: has_role CHEBI:50266 ! prodrug relationship: is_conjugate_acid_of CHEBI:59661 ! colistimethate(5-) [Term] id: CHEBI:59663 name: colistin A sodium methanesulfonate def: "Colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite." [] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C58H105N16Na5O28S5" RELATED FORMULA [ChEBI:] synonym: "colistin A sulfomethate sodium" RELATED [ChEBI:] synonym: "InChI=1/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1/fC58H105N16O28S5.5Na/h64-74H;;;;;/q-5;5m" RELATED InChI [ChEBI:] synonym: "InChIKey=IQWHCHZFYPIVRV-DKVUMGSVDT" RELATED InChIKey [ChEBI:] synonym: "pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "polymyxin E1 sodium methanesulfonate" RELATED [ChEBI:] synonym: "polymyxin E1 sulfomethate sodium" RELATED [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:59062 ! polymyxin relationship: has_functional_parent CHEBI:59064 ! colistin A relationship: has_part CHEBI:59666 ! colistimethate A(5-) [Term] id: CHEBI:59664 name: colistin B sodium methanesulfonate def: "Colistin B in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite." [] synonym: "[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C57H103N16Na5O28S5" RELATED FORMULA [ChEBI:] synonym: "colistin B sulfomethate sodium" RELATED [ChEBI:] synonym: "InChI=1/C57H108N16O28S5.5Na/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95;;;;;/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;/q;5*+1/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+;;;;;/m1...../s1/fC57H103N16O28S5.5Na/h63-73H;;;;;/q-5;5m" RELATED InChI [ChEBI:] synonym: "InChIKey=WZLRYLCDDODFHL-OIWYIFQLDG" RELATED InChIKey [ChEBI:] synonym: "pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "polymyxin E2 sodium methanesulfonate" RELATED [ChEBI:] synonym: "polymyxin E2 sulfomethate sodium" RELATED [ChEBI:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:59062 ! polymyxin relationship: has_functional_parent CHEBI:59673 ! colistin B relationship: has_part CHEBI:59667 ! colistimethate B(5-) [Term] id: CHEBI:59666 name: colistimethate A(5-) def: "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A." [] synonym: "C58H105N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "colistimethate A penta-anion" RELATED [ChEBI:] synonym: "colistin A methanesulfonate(5-)" RELATED [ChEBI:] synonym: "InChI=1/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1/fC58H105N16O28S5/h64-74H/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=BSSIRFLGSWHWDE-LJIFDWJVDC" RELATED InChIKey [ChEBI:] synonym: "polymyxin E1 methanesulfonate penta-anion" RELATED [ChEBI:] synonym: "polymyxin E1 methanesulfonate(5-)" RELATED [ChEBI:] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:59669 ! colistimethate A [Term] id: CHEBI:59667 name: colistimethate B(5-) def: "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B." [] synonym: "C57H103N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "colistimethate B penta-anion" RELATED [ChEBI:] synonym: "colistin B methanesulfonate(5-)" RELATED [ChEBI:] synonym: "InChI=1/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1/fC57H103N16O28S5/h63-73H/q-5" RELATED InChI [ChEBI:] synonym: "InChIKey=DFSJNVZGJOIDRT-GQEUKVLKDC" RELATED InChIKey [ChEBI:] synonym: "polymyxin E2 methanesulfonate penta-anion" RELATED [ChEBI:] synonym: "polymyxin E2 methanesulfonate(5-)" RELATED [ChEBI:] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:59671 ! colistimethate B [Term] id: CHEBI:59668 name: nikkomycin def: "A class of nucleoside-peptide antibiotics which inhibit fungal chitin biosynthesis by inhibiting chitin synthase. Generally consist of a heterocyclic moiety (usually a nucleobase), an amino hexuronic acid and an amino acid containing a pyridine ring." [] synonym: "nikkomycins" RELATED [ChEBI:] is_a: CHEBI:36988 ! 5'-deoxyribonucleoside relationship: has_role CHEBI:25605 ! nucleoside antibiotic relationship: has_role CHEBI:59672 ! chitin synthase inhibitor [Term] id: CHEBI:59669 name: colistimethate A def: "Colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite." [] synonym: "C58H110N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1/f/h64-74,88,91,94,97,100H" RELATED InChI [ChEBI:] synonym: "InChIKey=BSSIRFLGSWHWDE-XMJUSLDDDL" RELATED InChIKey [ChEBI:] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:37793 ! amino sulfonic acid is_a: CHEBI:59062 ! polymyxin relationship: has_functional_parent CHEBI:59064 ! colistin A relationship: is_conjugate_acid_of CHEBI:59666 ! colistimethate A(5-) [Term] id: CHEBI:59671 name: colistimethate B def: "Colistin B in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite." [] synonym: "C57H108N16O28S5" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1/f/h63-73,87,90,93,96,99H" RELATED InChI [ChEBI:] synonym: "InChIKey=DFSJNVZGJOIDRT-NITXRJTDDD" RELATED InChIKey [ChEBI:] synonym: "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] xref: CiteXplore:16931410 "PubMed citation" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:37793 ! amino sulfonic acid is_a: CHEBI:59062 ! polymyxin relationship: has_functional_parent CHEBI:59673 ! colistin B relationship: is_conjugate_acid_of CHEBI:59667 ! colistimethate B(5-) [Term] id: CHEBI:59672 name: chitin synthase inhibitor def: "Any compound that inhibits the action of chitin synthase (EC 2.4.1.16)." [] synonym: "chitin synthase inhibitors" RELATED [ChEBI:] synonym: "chitin synthesis inhibitor" RELATED [ChEBI:] synonym: "chitin synthesis inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:59673 name: colistin B def: "A polymyxin having a 6-methylheptanoyl group at the amino terminus." [] synonym: "4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H98N16O13" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1/f/h58-68H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNIWPHSUTGNZST-ZDUFJCTADI" RELATED InChIKey [ChEBI:] synonym: "polymyxin E2" RELATED [ChEBI:] xref: Beilstein:8185577 "Beilstein Registry Number" xref: ChemIDplus:7239-48-7 "CAS Registry Number" xref: CiteXplore:16931410 "PubMed citation" xref: CiteXplore:18625681 "PubMed citation" is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:59062 ! polymyxin [Term] id: CHEBI:59674 name: colistin A sulfate def: "The sulfuric acid salt of colistin A." [] synonym: "(3S)-3-{[(2S,3R)-2-{[(2S)-4-ammonio-2-{[(6R)-6-methyloctanoyl]amino}butanoyl]amino}-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C106H210N32O46S5" RELATED FORMULA [ChEBI:] synonym: "colistin A sulphate" RELATED [ChEBI:] synonym: "InChI=1/2C53H100N16O13.5H2O4S/c2*1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;5*1-5(2,3)4/h2*28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);5*(H2,1,2,3,4)/t2*30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+;;;;;/m11...../s1/f2C53H105N16O13.5O4S/h2*54-69H;;;;;/q2*+5;5*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=RIVWZNNHCTXSOL-SMOYOOEPDE" RELATED InChIKey [ChEBI:] synonym: "polymyxin E1 sulfate" RELATED [ChEBI:] is_a: CHEBI:38019 ! peptide sulfate salt [Term] id: CHEBI:59675 name: colistin B sulfate def: "The sulfuric acid salt of colistin B." [] synonym: "(3S)-3-{[(2S,3R)-2-({(2S)-4-ammonio-2-[(6-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "C104H206N32O46S5" RELATED FORMULA [ChEBI:] synonym: "colistin B sulphate" RELATED [ChEBI:] synonym: "InChI=1/2C52H98N16O13.5H2O4S/c2*1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1/f2C52H103N16O13.5O4S/h2*53-68H;;;;;/q2*+5;5*-2" RELATED InChI [ChEBI:] synonym: "InChIKey=ARWLUFSLVSQRNF-NHDDMKBSDV" RELATED InChIKey [ChEBI:] synonym: "polymyxin E2 sulfate" RELATED [ChEBI:] is_a: CHEBI:38019 ! peptide sulfate salt [Term] id: CHEBI:59676 name: nystatins def: "A polyene antifungal antibiotic complex containing three biologically active components, A1, A2 and A3. Produced by Streptococcus noursei, S. aureus and other Streptococcus species." [] xref: Patent:US2832719 "Patent" xref: Patent:US3517100 "Patent" is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:59677 name: 5-carboxy-2',7'-dichlorofluorescein def: "An oxaspiro compound that has formula C21H10Cl2O7." [] synonym: "2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H10Cl2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=JGZVUTYDEVUNMK-HXTKINSTCF" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc12" RELATED SMILES [ChEBI:] is_a: CHEBI:37948 ! oxaspiro compound [Term] id: CHEBI:59678 name: 6-carboxy-2',7'-dichlorofluorescein def: "An oxaspiro compound that has formula C21H10Cl2O7." [] synonym: "2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H10Cl2O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=HLRKQIBTEHWNND-HXTKINSTCB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1ccc2C(=O)OC3(c4cc(Cl)c(O)cc4Oc4cc(O)c(Cl)cc34)c2c1" RELATED SMILES [ChEBI:] is_a: CHEBI:37948 ! oxaspiro compound [Term] id: CHEBI:59679 name: phospholipomannan def: "A family of glycolipids comprising phosphatidylinositol joined to linear chains of beta-(1->2)-linked mannosyl residues." [] synonym: "phospholipomannans" RELATED [ChEBI:] xref: CiteXplore:12138092 "PubMed citation" is_a: CHEBI:24410 ! glycosylphosphatidylinositol [Term] id: CHEBI:59680 name: vasopressin receptor antagonist def: "Any drug which blocks vasopressin receptors." [] synonym: "antidiuretic hormone inhibitor" RELATED [ChEBI:] synonym: "antidiuretic hormone inhibitors" RELATED [ChEBI:] synonym: "arginine vasopressin receptor antagonist" RELATED [ChEBI:] synonym: "arginine vasopressin receptor antagonists" RELATED [ChEBI:] synonym: "argipressin receptor antagonist" RELATED [ChEBI:] synonym: "argipressin receptor antagonists" RELATED [ChEBI:] synonym: "vasopressin receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:59681 name: lipophosphoglycan def: "A glycoconjugate expressed by Leishmania promastigotes, the stage of the parasite characteristic for the sandfly vector. Lipophosphoglycan consists of lysoalkyl-sn-glycerophosphoinositol linked to a phosphosaccharide core conserved in all species, which is connected to PO4-6Galbeta1,4Manalpha1 repeats with species-specific substitutions at the Gal residue; the repeats are capped by conserved and species-specific oligosaccharides." [] synonym: "lipopeptidophosphoglycan" RELATED [ChEBI:] synonym: "lipopeptidophosphoglycans" RELATED [ChEBI:] synonym: "lipophosphoglycans" RELATED [ChEBI:] synonym: "LPG" RELATED [ChEBI:] synonym: "LPGs" RELATED [ChEBI:] synonym: "LPPG" RELATED [ChEBI:] synonym: "LPPGs" RELATED [ChEBI:] synonym: "PPG" RELATED [ChEBI:] synonym: "PPGs" RELATED [ChEBI:] synonym: "proteophosphoglycan" RELATED [ChEBI:] synonym: "proteophosphoglycans" RELATED [ChEBI:] xref: CiteXplore:7693464 "PubMed citation" is_a: CHEBI:24410 ! glycosylphosphatidylinositol [Term] id: CHEBI:59682 name: glycoinositol phospholipid def: "Glycoinositol phospholipids (GIPLs) are abundant components of protozoa of the genus Leishmania. An identical core glycan is found in all cases, consisting of ethanolamine phosphate, three mannose residues and non-acetylated glucosamine linked to inositol. GIPLs anchor proteins expressed on the surface of essentially all eukaryotic cells and may endow such proteins with unusual properties." [] synonym: "GIPL" RELATED [ChEBI:] synonym: "GIPLs" RELATED [ChEBI:] synonym: "glycoinositol phospholipids" RELATED [ChEBI:] synonym: "GPI" RELATED [ChEBI:] synonym: "GPIs" RELATED [ChEBI:] xref: CiteXplore:1455519 "PubMed citation" xref: CiteXplore:1719024 "PubMed citation" is_a: CHEBI:24410 ! glycosylphosphatidylinositol [Term] id: CHEBI:59683 name: antipruritic drug def: "A drug, usually applied topically, that relieves pruritus (itching)." [] synonym: "anti-itching drug" RELATED [ChEBI:] synonym: "anti-itching drugs" RELATED [ChEBI:] synonym: "antipruritic drugs" RELATED [ChEBI:] is_a: CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:59684 name: (1-hydroxycyclopentyl)phenylacetic acid synonym: "InChI=1/C13H16O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=MHVVPVXRMHIATI-YHMJCDSICB" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26878 ! tertiary alcohol [Term] id: CHEBI:59685 name: edaxadiene def: "A bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar." [] synonym: "3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=TXBORCBWDUAHAC-AIQOQHTRBU" RELATED InChIKey [ChEBI:] synonym: "nosyberkol" RELATED [ChEBI:] xref: CiteXplore:15568794 "PubMed citation" is_a: CHEBI:59686 ! halimane diterpenoid relationship: has_role CHEBI:26619 ! secondary metabolite [Term] id: CHEBI:59686 name: halimane diterpenoid def: "A diterpenoid compound having a halimane skeleton." [] synonym: "halimane diterpenoids" RELATED [ChEBI:] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:59687 ! halimane [Term] id: CHEBI:59687 name: halimane synonym: "CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h15-18H,7-14H2,1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XQXJJLJZFOECNK-UHFFFAOYAO" RELATED InChIKey [ChEBI:] is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent [Term] id: CHEBI:59688 name: (R)-cyclopentolate def: "The (R)-enantiomer of cyclopentolate." [] synonym: "2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25NO3" RELATED FORMULA [ChEBI:] synonym: "ciclopentolato" RELATED INN [ChEBI:] synonym: "CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "cyclopentolate" RELATED INN [ChEBI:] synonym: "cyclopentolatum" RELATED INN [ChEBI:] synonym: "InChI=1/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKYSRIRYMSLOIN-HNNXBMFYBI" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:4024 ! cyclopentolate relationship: is_enantiomer_of CHEBI:59689 ! (S)-cyclopentolate [Term] id: CHEBI:59689 name: (S)-cyclopentolate def: "The (S)-enantiomer of cyclopentolate." [] synonym: "2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25NO3" RELATED FORMULA [ChEBI:] synonym: "ciclopentolato" RELATED INN [ChEBI:] synonym: "CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "cyclopentolate" RELATED INN [ChEBI:] synonym: "cyclopentolatum" RELATED INN [ChEBI:] synonym: "InChI=1/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SKYSRIRYMSLOIN-OAHLLOKOBR" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:4024 ! cyclopentolate relationship: is_enantiomer_of CHEBI:59688 ! (R)-cyclopentolate [Term] id: CHEBI:596897 name: methyl 2-\{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate alt_id: CHEBI:39645 is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:47857 ! ureas is_a: CHEBI:48536 ! amidopyrimidine [Term] id: CHEBI:59690 name: (R)-cyclopentolate hydrochloride def: "The hydrochloride salt of (R)-cyclopentolate." [] synonym: "(R)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m0./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKZVMUBMXGOLL-RSAXXLAABE" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:4025 ! cyclopentolate hydrochloride relationship: has_part CHEBI:59688 ! (R)-cyclopentolate relationship: is_enantiomer_of CHEBI:59691 ! (S)-cyclopentolate hydrochloride [Term] id: CHEBI:59691 name: (S)-cyclopentolate hydrochloride def: "The hydrochloride salt of (S)-cyclopentolate." [] synonym: "(S)-cyclopentolate HCl" RELATED [ChEBI:] synonym: "2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m1./s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RHKZVMUBMXGOLL-XFULWGLBBR" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00979 "DrugBank" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:4025 ! cyclopentolate hydrochloride relationship: has_part CHEBI:59689 ! (S)-cyclopentolate relationship: is_enantiomer_of CHEBI:59690 ! (R)-cyclopentolate hydrochloride [Term] id: CHEBI:59692 name: cycrimine synonym: "InChI=1/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SWRUZBWLEWHWRI-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:59693 name: cycrimine hydrochloride synonym: "Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=WBCWFMFZMRFRLT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] is_a: CHEBI:36807 ! hydrochloride [Term] id: CHEBI:59694 name: (4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene def: "A halimane-diterpenoid structure originally proposed as the structure for edaxadiene (CHEBI:59685)." [] synonym: "(4aS,5R,9R,11S)-8-ethenyl-1,1,5,8,11-pentamethyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "edaxadiene" RELATED [ChEBI:] synonym: "InChI=1/C20H32/c1-7-19(5)11-12-20(6)14(2)16(19)13-17-15(20)9-8-10-18(17,3)4/h7,13-16H,1,8-12H2,2-6H3/t14-,15+,16+,19?,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LVOPFKOBFNNZTP-HQCSLPMPBV" RELATED InChIKey [ChEBI:] xref: Beilstein:12141156 "Beilstein Registry Number" xref: CiteXplore:15568794 "PubMed citation" is_a: CHEBI:59686 ! halimane diterpenoid [Term] id: CHEBI:59695 name: cyproheptadine hydrochloride (anhydrous) def: "The hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate." [] synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "anhydraous cyproheptadine hydrochloride" RELATED [ChEBI:] synonym: "C21H22ClN" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "cyproheptadine HCl" RELATED [ChEBI:] synonym: "cyproheptadine hydrochloride" RELATED [ChEBI:] synonym: "cyproheptadine hydrochloride (anh.)" RELATED [ChEBI:] synonym: "InChI=1/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPMVNZLARAEGHB-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:3575322 "Beilstein Registry Number" xref: ChEBI:969-33-5 "CAS Registry Number" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:4046 ! cyproheptadine [Term] id: CHEBI:59696 name: steroid sulfate anion def: "A steroid sulfonic acid derivative in which an oxygen atom of the sulfate group(s) has been deprotonated." [] synonym: "steroid sulfate anions" RELATED [ChEBI:] synonym: "steroid sulphate anion" RELATED [ChEBI:] is_a: CHEBI:50160 ! steroid acid anion is_a: CHEBI:58958 ! organosulfate oxoanion [Term] id: CHEBI:59697 name: dantrolene(1-) def: "The anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene." [] synonym: "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin anion" RELATED [ChEBI:] synonym: "3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1" RELATED SMILES [ChEBI:] synonym: "C14H9N4O5" RELATED FORMULA [ChEBI:] synonym: "dantrolene anion" RELATED [ChEBI:] synonym: "InChI=1/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1/fC14H9N4O5/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OZOMQRBLCMDCEG-XZZIBFLZCZ" RELATED InChIKey [ChEBI:] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:4317 ! dantrolene [Term] id: CHEBI:5981 name: isoalantolactone alt_id: CHEBI:325864 def: "A sesquiterpene lactone of the eudesmanolide group." [] synonym: "(3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho[2,3-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:] synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "eudesma-4(14),11(13)-dieno-12,8beta-olactone" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CVUANYCQTOGILD-QVHKTLOIBF" RELATED InChIKey [ChEBI:] synonym: "iso-alantolacton" RELATED [ChEMBL:] synonym: "Isoalantolactone" EXACT [KEGG COMPOUND:] xref: ChemIDplus:470-17-7 "CAS Registry Number" xref: CiteXplore:1444579 "PubMed citation" xref: KEGG COMPOUND:470-17-7 "CAS Registry Number" xref: KEGG COMPOUND:C09484 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:599440 name: amorolfine alt_id: CHEBI:31779 def: "A morpholine derivative which is used topically as an antifungal agent; inhibits the action of squalene monooxygenase, D14 reductase and D7-D8 isomerase. Also the active ingredient in nail lacquer." [] synonym: "(+-)-cis-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine" RELATED [ChemIDplus:] synonym: "(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "amorolfina" RELATED INN [ChemIDplus:] synonym: "amorolfine" RELATED INN [KEGG DRUG:] synonym: "amorolfinum" RELATED INN [ChemIDplus:] synonym: "C21H35NO" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+" RELATED InChI [ChEBI:] synonym: "InChIKey=MQHLMHIZUIDKOO-AYHJJNSGBZ" RELATED InChIKey [ChEBI:] synonym: "meso-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine" RELATED [ChEBI:] synonym: "meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine" RELATED [ChEBI:] xref: Beilstein:8154195 "Beilstein Registry Number" xref: ChEMBL:17620378 "PubMed citation" xref: ChemIDplus:78613-35-1 "CAS Registry Number" xref: KEGG DRUG:78613-35-1 "CAS Registry Number" xref: KEGG DRUG:D02923 "KEGG DRUG" is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:59285 ! squalene monooxygenase inhibitor [Term] id: CHEBI:599928 name: moxalactam alt_id: CHEBI:214506 alt_id: CHEBI:280759 alt_id: CHEBI:417495 alt_id: CHEBI:44113 alt_id: CHEBI:478291 alt_id: CHEBI:663593 alt_id: CHEBI:7006 def: "An oxacephem antibiotic." [] synonym: "(6R,7R)-7-{[carboxy(4-hydroxyphenyl)acetyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12OCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)c1ccc(O)cc1)OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H20N6O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1/f/h21,29,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=JWCSIUVGFCSJCK-CLCJSHKYDD" RELATED InChIKey [ChEBI:] synonym: "Lamoxactam" RELATED [ChemIDplus:] synonym: "latamoxef" RELATED INN [ChemIDplus:] synonym: "Latamoxef" RELATED [KEGG COMPOUND:] synonym: "latamoxefum" RELATED INN [ChemIDplus:] synonym: "LMOX" RELATED [KEGG DRUG:] synonym: "Moxalactam" EXACT [KEGG COMPOUND:] synonym: "Oxa-cephem" RELATED [ChemIDplus:] xref: Beilstein:4222777 "Beilstein Registry Number" xref: ChemIDplus:64952-97-2 "CAS Registry Number" xref: CiteXplore:9131470 "PubMed citation" xref: DrugBank:DB04570 "DrugBank" xref: KEGG COMPOUND:C07231 "KEGG COMPOUND" xref: KEGG DRUG:D08109 "KEGG DRUG" xref: Patent:DE2713370 "Patent" xref: Patent:US413486 "Patent" xref: PDBeChem:MXL "PDBeChem" is_a: CHEBI:55506 ! oxacephem relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:600520 name: micafungin alt_id: CHEBI:473847 alt_id: CHEBI:530001 alt_id: CHEBI:533643 alt_id: CHEBI:533785 alt_id: CHEBI:560559 alt_id: CHEBI:608407 def: "A cyclic hexapeptide echinocandin antibiotic whcih exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall." [] synonym: "5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H71N9O23S" RELATED FORMULA [ChEBI:] synonym: "CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1/f/h58-62,83H,57H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PIEUQSKUWLMALL-MGDXTKCYDD" RELATED InChIKey [ChEBI:] synonym: "micafungin" RELATED INN [ChemIDplus:] synonym: "micafungin" RELATED INN [KEGG DRUG:] synonym: "Mycamine" RELATED [ChemIDplus:] xref: Beilstein:9610508 "Beilstein Registry Number" xref: ChEMBL:17194830 "PubMed citation" xref: ChEMBL:17307974 "PubMed citation" xref: ChEMBL:17325217 "PubMed citation" xref: ChEMBL:17325225 "PubMed citation" xref: ChEMBL:17420211 "PubMed citation" xref: ChEMBL:17785512 "PubMed citation" xref: ChemIDplus:235114-32-6 "CAS Registry Number" xref: DrugBank:DB01141 "DrugBank" xref: KEGG DRUG:235114-32-6 "CAS Registry Number" xref: KEGG DRUG:D08218 "KEGG DRUG" is_a: CHEBI:57248 ! echinocandin relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:6009 name: isofenphos def: "A phosphonic ester that has formula C15H24NO4PS." [] synonym: "1-methylethyl 2-({ethoxy[(1-methylethyl)amino]phosphorothioyl}oxy)benzoate" RELATED [IUPAC:] synonym: "1-methylethyl-2-((ethoxy((1-methylethyl)amino)phosphinothioyl)oxy) benzoate" RELATED [ChemIDplus:] synonym: "2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoic acid 1-methylethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C15H24NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=HOQADATXFBOEGG-WYUMXYHSCF" RELATED InChIKey [ChEBI:] synonym: "Isofenphos" EXACT [KEGG COMPOUND:] synonym: "isophenphos" RELATED [ChemIDplus:] synonym: "isopropyl 2-{[ethoxy(isopropylamino)phosphorothioyl]oxy}benzoate" RELATED [IUPAC:] synonym: "isopropylsalicylate, O-ester with O-ethyl isopropylphosphoramidothioate" RELATED [ChemIDplus:] synonym: "O-ethyl O-(2-isopropoxycarbonyl)phenyl isopropylphosphoramidothioate" RELATED [ChemIDplus:] synonym: "Oftanol" RELATED [ChemIDplus:] synonym: "propan-2-yl 2-({ethoxy[(propan-2-yl)amino]phosphorothioyl}oxy)benzoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2949615 "Beilstein Registry Number" xref: ChemIDplus:25311-71-1 "CAS Registry Number" xref: KEGG COMPOUND:25311-71-1 "CAS Registry Number" xref: KEGG COMPOUND:C11002 "KEGG COMPOUND" xref: NIST Chemistry WebBook:25311-71-1 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester relationship: has_functional_parent CHEBI:38703 ! isopropyl salicylate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:601027 name: aliskiren alt_id: CHEBI:41356 alt_id: CHEBI:580746 def: "A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position." [] synonym: "(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "aliskiren" RELATED INN [KEGG DRUG:] synonym: "C30H53N3O6" RELATED FORMULA [ChEBI:] synonym: "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1/f/h33H,32H2" RELATED InChI [ChEBI:] synonym: "InChIKey=UXOWGYHJODZGMF-ZKKYZGMFDF" RELATED InChIKey [ChEBI:] synonym: "SPP 100" RELATED [DrugBank:] xref: Beilstein:8740878 "Beilstein Registry Number" xref: ChEMBL:19358611 "PubMed citation" xref: ChEMBL:19457666 "PubMed citation" xref: ChemIDplus:173334-57-1 "CAS Registry Number" xref: DrugBank:173334-57-1 "CAS Registry Number" xref: DrugBank:DB01258 "DrugBank" xref: KEGG DRUG:173334-57-1 "CAS Registry Number" xref: KEGG DRUG:D03208 "KEGG DRUG" xref: PDBeChem:C41 "PDBeChem" is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:6011 name: isoficine is_a: CHEBI:38686 ! dihydroxyflavone is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:6015 name: isoflurane alt_id: CHEBI:338127 def: "An organofluorine compound that has formula C3H2ClF5O." [] synonym: "1-chloro-2,2,2-trifluoroethyl difluoromethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Aerrane" RELATED BRAND_NAME [DrugBank:] synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethane" RELATED BRAND_NAME [DrugBank:] synonym: "FC(F)OC(Cl)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "Forane" RELATED BRAND_NAME [DrugBank:] synonym: "Forene" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=PIWKPBJCKXDKJR-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Isoflurane" EXACT [KEGG COMPOUND:] synonym: "isoflurane" RELATED INN [ChemIDplus:] synonym: "isoflurano" RELATED INN [ChemIDplus:] synonym: "isofluranum" RELATED INN [ChemIDplus:] xref: ChemIDplus:26675-46-7 "CAS Registry Number" xref: DrugBank:DB00753 "DrugBank" xref: KEGG COMPOUND:26675-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C07518 "KEGG COMPOUND" xref: KEGG DRUG:D00545 "KEGG DRUG" xref: NIST Chemistry WebBook:26675-46-7 "CAS Registry Number" is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39832 ! methoxyethane relationship: has_role CHEBI:38870 ! inhalation anaesthetic [Term] id: CHEBI:6030 name: isoniazid alt_id: CHEBI:104941 def: "A carbohydrazide that has formula C6H7N3O." [] synonym: "C6H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=QRXWMOHMRWLFEY-BGGKNDAXCZ" RELATED InChIKey [ChEBI:] synonym: "Isoniazid" EXACT [KEGG COMPOUND:] synonym: "isonicotinic acid hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "isonicotinohydrazide" RELATED [NIST Chemistry WebBook:] synonym: "isonicotinoylhydrazide" RELATED [IUPAC:] synonym: "NNC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "pyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:119374 "Beilstein Registry Number" xref: ChemIDplus:54-85-3 "CAS Registry Number" xref: Gmelin:82804 "Gmelin Registry Number" xref: KEGG COMPOUND:54-85-3 "CAS Registry Number" xref: KEGG COMPOUND:C07054 "KEGG COMPOUND" xref: NIST Chemistry WebBook:54-85-3 "CAS Registry Number" is_a: CHEBI:35363 ! carbohydrazide [Term] id: CHEBI:6031 name: isonicotinamide alt_id: CHEBI:535808 def: "A pyridinecarboxamide that has formula C6H6N2O." [] synonym: "4-carbamoylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "4-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)/f/h7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VFQXVTODMYMSMJ-IAUQMDSZCI" RELATED InChIKey [ChEBI:] synonym: "isn" RELATED [IUPAC:] synonym: "isonicotinamide" EXACT [NIST Chemistry WebBook:] synonym: "Isonicotineamide" RELATED [KEGG COMPOUND:] synonym: "isonicotinic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "NC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "pyridine-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-4-carboxylic acid amide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2173 "Beilstein Registry Number" xref: ChemIDplus:1453-82-3 "CAS Registry Number" xref: Gmelin:3038 "Gmelin Registry Number" xref: KEGG COMPOUND:C02421 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1453-82-3 "CAS Registry Number" is_a: CHEBI:25529 ! pyridinecarboxamide [Term] id: CHEBI:6032 name: isonicotinic acid alt_id: CHEBI:311714 def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." [] synonym: "4-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "4-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "gamma-picolinic acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=TWBYWOBDOCUKOW-FZOZFQFYCA" RELATED InChIKey [ChEBI:] synonym: "Isonicotinic acid" EXACT [KEGG COMPOUND:] synonym: "isonicotinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "p-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "pyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:109599 "Beilstein Registry Number" xref: ChemIDplus:55-22-1 "CAS Registry Number" xref: Gmelin:68876 "Gmelin Registry Number" xref: KEGG COMPOUND:55-22-1 "CAS Registry Number" xref: KEGG COMPOUND:C07446 "KEGG COMPOUND" xref: NIST Chemistry WebBook:55-22-1 "CAS Registry Number" is_a: CHEBI:26420 ! pyridinemonocarboxylic acid relationship: is_conjugate_acid_of CHEBI:38186 ! isonicotinate [Term] id: CHEBI:6039 name: isopimaric acid alt_id: CHEBI:542460 def: "A carbotricyclic compound that has formula C20H30O2." [] synonym: "(13S)-pimara-7,15-dien-18-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid" RELATED [ChEBI:] synonym: "4-Epi-isopimaric acid" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C=C" RELATED SMILES [ChEBI:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MXYATHGRPJZBNA-APUCWPSHDY" RELATED InChIKey [ChEBI:] synonym: "Isopimaric acid" EXACT [KEGG COMPOUND:] xref: Beilstein:2293612 "Beilstein Registry Number" xref: ChemIDplus:5835-26-7 "CAS Registry Number" xref: KEGG COMPOUND:5835-26-7 "CAS Registry Number" xref: KEGG COMPOUND:C09118 "KEGG COMPOUND" is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_parent_hydride CHEBI:52280 ! isopimara-7,15-diene [Term] id: CHEBI:6041 name: (+)-isopiperitenone def: "An isopiperitenone that has formula C10H14O." [] synonym: "(4S)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCC(C)=CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SEZLYIWMVRUIKT-VIFPVBQEBO" RELATED InChIKey [ChEBI:] synonym: "Isopiperitenone" RELATED [KEGG COMPOUND:] xref: Beilstein:2613177 "Beilstein Registry Number" xref: Beilstein:5247310 "Beilstein Registry Number" xref: KEGG COMPOUND:529-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C02289 "KEGG COMPOUND" is_a: CHEBI:50110 ! isopiperitenone relationship: is_enantiomer_of CHEBI:15408 ! (-)-isopiperitenone [Term] id: CHEBI:6047 name: isoprothiolane alt_id: CHEBI:147984 def: "A malonate ester that has formula C12H18O4S2." [] synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate" RELATED [ChemIDplus:] synonym: "C12H18O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1" RELATED SMILES [ChEBI:] synonym: "di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate" EXACT IUPAC_NAME [IUPAC:] synonym: "di-isopropyl 1,3-dithiolane-2-ylidenemalonate" RELATED [NIST Chemistry WebBook:] synonym: "diisopropyl 1,3-dithiolan-2-ylidenemalonate" RELATED [IUPAC:] synonym: "diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UFHLMYOGRXOCSL-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Isoprothiolane" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2128528 "Beilstein Registry Number" xref: ChemIDplus:50512-35-1 "CAS Registry Number" xref: KEGG COMPOUND:50512-35-1 "CAS Registry Number" xref: KEGG COMPOUND:C11111 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50512-35-1 "CAS Registry Number" is_a: CHEBI:38083 ! malonate ester is_a: CHEBI:39192 ! dithiolanes relationship: has_functional_parent CHEBI:30794 ! malonic acid relationship: has_parent_hydride CHEBI:38079 ! 1,3-dithiolane relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:6048 name: isoprothiolane sulfoxide def: "A sulfoxide that has formula C12H18O5S2." [] synonym: "2-[1,3-dioxo-1,3-bis(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-1-ium-1-olate" RELATED [IUPAC:] synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate 5-oxide" RELATED [ChemIDplus:] synonym: "C12H18O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O" RELATED SMILES [ChEBI:] synonym: "di(propan-2-yl) (1-oxo-1lambda(4),3-dithiolan-2-ylidene)propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate" RELATED [ChEBI:] synonym: "InChI=1/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFQQZUBSEINSSR-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Isoprothiolane sulfoxide" EXACT [KEGG COMPOUND:] synonym: "Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide" RELATED [KEGG COMPOUND:] xref: Beilstein:4321780 "Beilstein Registry Number" xref: ChemIDplus:52303-69-2 "CAS Registry Number" xref: KEGG COMPOUND:52303-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C11112 "KEGG COMPOUND" is_a: CHEBI:35813 ! sulfoxide relationship: has_functional_parent CHEBI:6047 ! isoprothiolane [Term] id: CHEBI:6061 name: isosorbide dinitrate alt_id: CHEBI:100556 def: "A glucitol that has formula C6H8N2O8." [] synonym: "1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4:3,6-Dianhydrosorbitol 2,5-dinitrate" RELATED [ChemIDplus:] synonym: "[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "C6H8N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carvasin" RELATED BRAND_NAME [DrugBank:] synonym: "Cedocard Retard" RELATED BRAND_NAME [DrugBank:] synonym: "D-Isosorbide dinitrate" RELATED [ChemIDplus:] synonym: "Dianhydrosorbitol 2,5-dinitrate" RELATED [ChemIDplus:] synonym: "dinitrate d'isosorbide" RELATED INN [ChemIDplus:] synonym: "dinitrato de isosorbida" RELATED INN [ChemIDplus:] synonym: "Dinitroisosorbide" RELATED [ChemIDplus:] synonym: "Dinitrosorbide" RELATED [ChemIDplus:] synonym: "Flindix" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYKHGMNXAOIAT-JGWLITMVBQ" RELATED InChIKey [ChEBI:] synonym: "Isoket" RELATED BRAND_NAME [DrugBank:] synonym: "Isorbid" RELATED BRAND_NAME [DrugBank:] synonym: "Isordil" RELATED BRAND_NAME [DrugBank:] synonym: "Isosorbide 2,5-dinitrate" RELATED [ChemIDplus:] synonym: "Isosorbide dinitrate" EXACT [KEGG COMPOUND:] synonym: "isosorbide dinitrate" RELATED INN [ChemIDplus:] synonym: "isosorbidi dinitras" RELATED INN [ChemIDplus:] synonym: "Nitrosorbide" RELATED BRAND_NAME [DrugBank:] synonym: "Sorbide nitrate" RELATED [DrugBank:] synonym: "Sorbidilat" RELATED BRAND_NAME [DrugBank:] synonym: "Sorbidnitrate" RELATED [DrugBank:] xref: Beilstein:88225 "Beilstein Registry Number" xref: ChemIDplus:87-33-2 "CAS Registry Number" xref: DrugBank:DB00883 "DrugBank" xref: KEGG COMPOUND:C07456 "KEGG COMPOUND" xref: KEGG DRUG:D00516 "KEGG DRUG" is_a: CHEBI:30911 ! glucitol is_a: CHEBI:51080 ! nitrate ester relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50566 ! nitric oxide donor [Term] id: CHEBI:6062 name: isosorbide mononitrate alt_id: CHEBI:362783 alt_id: CHEBI:363453 synonym: "1,4:3,6-dianhydro-5-O-nitro-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "Corangin" RELATED BRAND_NAME [DrugBank:] synonym: "Duride" RELATED BRAND_NAME [DrugBank:] synonym: "Elantan" RELATED BRAND_NAME [DrugBank:] synonym: "Imdur" RELATED BRAND_NAME [DrugBank:] synonym: "Imtrate" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YWXYYJSYQOXTPL-SLPGGIOYBW" RELATED InChIKey [ChEBI:] synonym: "Ismexin" RELATED BRAND_NAME [DrugBank:] synonym: "Ismo" RELATED BRAND_NAME [DrugBank:] synonym: "Ismox" RELATED BRAND_NAME [DrugBank:] synonym: "isosorbide mononitrate" RELATED INN [ChemIDplus:] synonym: "Isosorbide mononitrate" EXACT [KEGG COMPOUND:] synonym: "isosorbidi mononitras" RELATED INN [ChemIDplus:] synonym: "Medocor" RELATED BRAND_NAME [DrugBank:] synonym: "Monicor" RELATED BRAND_NAME [DrugBank:] synonym: "Mono Corax" RELATED BRAND_NAME [DrugBank:] synonym: "Monocedocard" RELATED BRAND_NAME [DrugBank:] synonym: "Monocord" RELATED BRAND_NAME [DrugBank:] synonym: "Monodur Durules" RELATED BRAND_NAME [DrugBank:] synonym: "Monoket" RELATED BRAND_NAME [DrugBank:] synonym: "Monolong" RELATED BRAND_NAME [DrugBank:] synonym: "Monomax" RELATED BRAND_NAME [ChEBI:] synonym: "Mononit" RELATED BRAND_NAME [DrugBank:] synonym: "mononitrate d'isosorbide" RELATED INN [ChemIDplus:] synonym: "mononitrato de isosorbida" RELATED INN [ChemIDplus:] synonym: "Monopront" RELATED BRAND_NAME [DrugBank:] synonym: "Monosorb XL 60" RELATED BRAND_NAME [DrugBank:] synonym: "Monosorbitrate" RELATED [DrugBank:] synonym: "Monosordil" RELATED BRAND_NAME [DrugBank:] synonym: "Nitramin" RELATED BRAND_NAME [DrugBank:] synonym: "Olicard" RELATED BRAND_NAME [DrugBank:] synonym: "Orasorbil" RELATED BRAND_NAME [DrugBank:] synonym: "Pertil" RELATED BRAND_NAME [DrugBank:] synonym: "Promocard" RELATED BRAND_NAME [DrugBank:] synonym: "Sigacora" RELATED BRAND_NAME [DrugBank:] synonym: "Sorbimon" RELATED BRAND_NAME [DrugBank:] synonym: "Turimonit" RELATED BRAND_NAME [DrugBank:] synonym: "Uniket" RELATED BRAND_NAME [DrugBank:] synonym: "Vasdilat" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:5851319 "Beilstein Registry Number" xref: ChemIDplus:16051-77-7 "CAS Registry Number" xref: DrugBank:DB01020 "DrugBank" xref: KEGG DRUG:D00630 "KEGG DRUG" is_a: CHEBI:30911 ! glucitol is_a: CHEBI:51080 ! nitrate ester relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50566 ! nitric oxide donor [Term] id: CHEBI:606376 name: 4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate alt_id: CHEBI:47505 is_a: CHEBI:25381 ! monoalkyl phosphate is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38337 ! pyrimidone [Term] id: CHEBI:6066 name: isothebaine def: "An isoquinoline alkaloid that has formula C19H21NO3." [] synonym: "(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2,11-dimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxy-2,11-dimethoxyaporphine" RELATED [ChemIDplus:] synonym: "2,11-Dimethoxy-1-hydroxyaporphine" RELATED [ChemIDplus:] synonym: "[H][C@@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(CCN1C)c23" RELATED SMILES [ChEBI:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RQCOQZNIQLKGTN-ZDUSSCGKBQ" RELATED InChIKey [ChEBI:] synonym: "Isothebaine" EXACT [KEGG COMPOUND:] xref: ChemIDplus:568-21-8 "CAS Registry Number" xref: KEGG COMPOUND:568-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C09550 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid relationship: has_parent_hydride CHEBI:35643 ! aporphine [Term] id: CHEBI:6067 name: isotretinoin alt_id: CHEBI:113928 def: "A retinoic acid that has formula C20H28O2." [] synonym: "(2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11E,13Z)-retinoic acid" RELATED [JCBN:] synonym: "13-cis-retinoic acid" RELATED [JCBN:] synonym: "13-cis-Vitamin A acid" RELATED [ChemIDplus:] synonym: "13-RA" RELATED [ChemIDplus:] synonym: "Accutane" RELATED BRAND_NAME [DrugBank:] synonym: "Amnesteem" RELATED BRAND_NAME [DrugBank:] synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C/C(O)=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "Claravis" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=SHGAZHPCJJPHSC-WWZGNHTLDJ" RELATED InChIKey [ChEBI:] synonym: "isotretinoin" RELATED INN [ChemIDplus:] synonym: "isotretinoine" RELATED INN [ChemIDplus:] synonym: "isotretinoino" RELATED [ChemIDplus:] synonym: "isotretinoinum" RELATED INN [ChemIDplus:] synonym: "Neovitamin A acid" RELATED [ChemIDplus:] xref: Beilstein:1885770 "Beilstein Registry Number" xref: ChemIDplus:4759-48-2 "CAS Registry Number" xref: DrugBank:DB00982 "DrugBank" xref: KEGG DRUG:D00348 "KEGG DRUG" xref: LIPID MAPS:LMPR01090021 "LIPID MAPS instance" xref: Patent:EP111325 "Patent" xref: Patent:US4556518 "Patent" is_a: CHEBI:26536 ! retinoic acid relationship: has_role CHEBI:50176 ! keratolytic drug [Term] id: CHEBI:6076 name: itraconazole alt_id: CHEBI:127986 alt_id: CHEBI:473875 alt_id: CHEBI:473991 alt_id: CHEBI:490636 def: "A dioxolane that has formula C35H38Cl2N8O4." [] synonym: "2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H38Cl2N8O4" RELATED FORMULA [KEGG DRUG:] synonym: "CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHVPQPYKVGDNFY-ZPGVKDDIBW" RELATED InChIKey [ChEBI:] synonym: "Itraconazole" EXACT [KEGG DRUG:] synonym: "Itrizole (TN)" RELATED [KEGG DRUG:] synonym: "Oriconazole" RELATED [ChemIDplus:] synonym: "Sporanox (TN)" RELATED [KEGG DRUG:] xref: ChemIDplus:84625-61-6 "CAS Registry Number" xref: KEGG DRUG:84625-61-6 "CAS Registry Number" xref: KEGG DRUG:D00350 "KEGG DRUG" is_a: CHEBI:35727 ! triazoles is_a: CHEBI:39430 ! dioxolane is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:608629 name: (5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one alt_id: CHEBI:43473 is_a: CHEBI:50523 ! butenolide [Term] id: CHEBI:609072 name: 4-methyl-1,3-thiazol-2-amine alt_id: CHEBI:39753 is_a: CHEBI:38418 ! 1,3-thiazole [Term] id: CHEBI:609190 name: ambenonium alt_id: CHEBI:2627 alt_id: CHEBI:590064 def: "A symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens." [] synonym: "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium]" EXACT IUPAC_NAME [IUPAC:] synonym: "Ambenonium" EXACT [KEGG COMPOUND:] synonym: "Ambenonium Base" RELATED [ChemIDplus:] synonym: "Ambenonum" RELATED [ChemIDplus:] synonym: "C28H42Cl2N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2/fC28H42Cl2N4O2/h31-32H/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=OMHBPUNFVFNHJK-FOYAUJGHCW" RELATED InChIKey [ChEBI:] xref: Beilstein:4168740 "Beilstein Registry Number" xref: ChEMBL:18585045 "PubMed citation" xref: ChemIDplus:7648-98-8 "CAS Registry Number" xref: KEGG COMPOUND:7648-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C07773 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:37733 ! cholinesterase inhibitor [Term] id: CHEBI:609827 name: L-canavanine alt_id: CHEBI:3345 alt_id: CHEBI:42902 alt_id: CHEBI:616834 def: "L-Homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic." [] synonym: "C5H12N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Canavanine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1/f/h7,9-10H,8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FSBIGDSBMBYOPN-CNONZSOLDB" RELATED InChIKey [ChEBI:] synonym: "L-CANAVANINE" EXACT [PDBeChem:] synonym: "N[C@@H](CCONC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:543-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C00308 "KEGG COMPOUND" xref: PDBeChem:GGB "PDBeChem" is_a: CHEBI:15705 ! L-alpha-amino acid relationship: has_functional_parent CHEBI:15699 ! L-homoserine relationship: is_tautomer_of CHEBI:405237 ! L-canavanine zwitterion [Term] id: CHEBI:6099 name: kaempferide alt_id: CHEBI:159677 def: "A monomethoxyflavone that has formula C16H12O6." [] synonym: "3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Kaempferide" EXACT [KEGG COMPOUND:] synonym: "Kaempferol 4'-methyl ether" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:491-54-3 "CAS Registry Number" xref: KEGG COMPOUND:C10098 "KEGG COMPOUND" is_a: CHEBI:25401 ! monomethoxyflavone is_a: CHEBI:27116 ! trihydroxyflavone relationship: has_functional_parent CHEBI:28499 ! kaempferol [Term] id: CHEBI:6104 name: kanamycin def: "Kanamycin is a naturally occurring antibiotic complex from Streptomyces kanamyceticus that consists of three components: kanamycin A, the major component (also usually designated as kanamycin), and kanamycins B and C, the minor components." [] synonym: "Kanamycin" EXACT [KEGG COMPOUND:] xref: Beilstein:8189165 "Beilstein Registry Number" xref: Beilstein:8399726 "Beilstein Registry Number" xref: ChemIDplus:8063-07-8 "CAS Registry Number" xref: KEGG COMPOUND:8063-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C00304 "KEGG COMPOUND" is_a: CHEBI:24951 ! kanamycins relationship: has_part CHEBI:17630 ! kanamycin A relationship: has_part CHEBI:28098 ! kanamycin B relationship: has_part CHEBI:28185 ! kanamycin C [Term] id: CHEBI:6109 name: kanamycin A sulfate alt_id: CHEBI:478124 def: "An aminoglycoside sulfate salt that has formula C18H36N4O11.H2O4S." [] synonym: "C18H36N4O11.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H38N4O15S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1/f/h;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=OOYGSFOGFJDDHP-HVCVPTTQDV" RELATED InChIKey [ChEBI:] synonym: "Kanamycin A sulfate" EXACT [ChemIDplus:] synonym: "Kanamycin acid sulfate" RELATED [ChemIDplus:] synonym: "Kanamycin monosulfate" RELATED [KEGG COMPOUND:] synonym: "Kanamycin sulfate" RELATED [KEGG COMPOUND:] synonym: "Kantrex" RELATED [KEGG DRUG:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:3874279 "Beilstein Registry Number" xref: ChemIDplus:25389-94-0 "CAS Registry Number" xref: KEGG COMPOUND:25389-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C08046 "KEGG COMPOUND" xref: KEGG DRUG:D00866 "KEGG DRUG" is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_part CHEBI:17630 ! kanamycin A relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:6113 name: karakoline synonym: "20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4" RELATED SMILES [ChEBI:] synonym: "Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "C22H35NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carmichaeline" RELATED [ChemIDplus:] synonym: "Carmicheline" RELATED [ChemIDplus:] synonym: "InChI=1/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKQZUYOVMYOFIT-JEJCSOMWBF" RELATED InChIKey [ChEBI:] synonym: "Karacoline" RELATED [ChemIDplus:] synonym: "Karakoline" EXACT [KEGG COMPOUND:] xref: ChemIDplus:39089-30-0 "CAS Registry Number" xref: KEGG COMPOUND:39089-30-0 "CAS Registry Number" xref: KEGG COMPOUND:C08693 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 ! aconitane [Term] id: CHEBI:6123 name: ketanserin alt_id: CHEBI:103683 alt_id: CHEBI:279717 def: "A quinazoline that has formula C22H22FN3O3." [] synonym: "3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione" RELATED [IUPHAR:] synonym: "3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=FPCCSQOGAWCVBH-LQFNOIFHCZ" RELATED InChIKey [ChEBI:] synonym: "ketanserin" RELATED INN [ChemIDplus:] synonym: "Ketanserin" EXACT [KEGG COMPOUND:] synonym: "ketanserina" RELATED INN [ChemIDplus:] synonym: "ketanserine" RELATED INN [ChemIDplus:] synonym: "ketanserinum" RELATED INN [ChemIDplus:] xref: Beilstein:4913068 "Beilstein Registry Number" xref: ChemIDplus:74050-98-9 "CAS Registry Number" xref: KEGG COMPOUND:74050-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C07464 "KEGG COMPOUND" xref: KEGG DRUG:D02363 "KEGG DRUG" xref: Patent:EP13612 "Patent" xref: Patent:US4335127 "Patent" is_a: CHEBI:17087 ! ketone is_a: CHEBI:26151 ! piperidines is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38530 ! quinazolines relationship: has_role CHEBI:35554 ! cardiovascular drug relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:6128 name: ketoprofen alt_id: CHEBI:116591 def: "A benzophenone that has formula C16H14O3." [] synonym: "2-(3-benzoylphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-Benzoylphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "3-Benzoyl-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-Benzoylhydratropic acid" RELATED [ChemIDplus:] synonym: "C16H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKYWVDODHFEZIM-GPQMBLKYCJ" RELATED InChIKey [ChEBI:] synonym: "Ketoprofen" EXACT [KEGG COMPOUND:] synonym: "L'Acide (benzoyl-3-phenyl)-2-propionique" RELATED [NIST Chemistry WebBook:] synonym: "m-Benzoylhydratropic acid" RELATED [ChemIDplus:] synonym: "Orudis (TN)" RELATED [KEGG DRUG:] xref: ChemIDplus:22071-15-4 "CAS Registry Number" xref: KEGG COMPOUND:22071-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C01716 "KEGG COMPOUND" xref: KEGG DRUG:D00132 "KEGG DRUG" xref: NIST Chemistry WebBook:22071-15-4 "CAS Registry Number" is_a: CHEBI:22726 ! benzophenones relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35493 ! antipyretic relationship: has_role CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:615 name: 1-carbapenem-3-carboxylic acid def: "A carbapenemcarboxylic acid that has formula C7H7NO3." [] synonym: "(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "1-Carbapen-2-em-3-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC=C(N1C(=O)C2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbapenem-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=BSIMZHVOQZIAOY-DPHROQHVDB" RELATED InChIKey [ChEBI:] synonym: "SQ 27860" RELATED [ChemIDplus:] xref: Beilstein:8832318 "Beilstein Registry Number" xref: ChemIDplus:82768-37-4 "CAS Registry Number" xref: KEGG COMPOUND:C06669 "KEGG COMPOUND" is_a: CHEBI:46634 ! carbapenemcarboxylic acid [Term] id: CHEBI:6151 name: (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid def: "A 1-pyrroline-3-hydroxy-5-carboxylic acid that has formula C5H7NO3." [] synonym: "(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-L-1-pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H](O)C=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=WFOFKRKDDKGRIK-FJFIVYRMDV" RELATED InChIKey [ChEBI:] synonym: "L-1-Pyrroline-3-hydroxy-5-carboxylate" RELATED [KEGG COMPOUND:] xref: Beilstein:3947 "Beilstein Registry Number" xref: KEGG COMPOUND:C04281 "KEGG COMPOUND" is_a: CHEBI:27391 ! 1-pyrroline-3-hydroxy-5-carboxylic acid relationship: has_functional_parent CHEBI:371 ! (S)-1-pyrroline-5-carboxylic acid relationship: is_enantiomer_of CHEBI:37005 ! (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid [Term] id: CHEBI:615782 name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime alt_id: CHEBI:47318 is_a: CHEBI:22307 ! aldoxime is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48909 ! imidazothiazole [Term] id: CHEBI:616694 name: 5-\{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine alt_id: CHEBI:40187 is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38785 ! morpholines is_a: CHEBI:46810 ! 1,3,4-oxadiazole [Term] id: CHEBI:617099 name: carbimazole alt_id: CHEBI:3397 def: "An imidazole antithyroid pro-drug, which converts in vivo to methimazole." [] synonym: "Athyromazole" RELATED [ChemIDplus:] synonym: "C7H10N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbethoxymethimazole" RELATED [ChemIDplus:] synonym: "carbimazol" RELATED [ChemIDplus:] synonym: "Carbimazol" RELATED [ChemIDplus:] synonym: "Carbimazolum" RELATED [ChemIDplus:] synonym: "Carbinazole" RELATED [DrugBank:] synonym: "CCOC(=O)n1ccn(C)c1=S" RELATED SMILES [ChEBI:] synonym: "Ethyl 3-methyl-2-thioimidazoline-1-carboxylate" RELATED [ChemIDplus:] synonym: "ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CFOYWRHIYXMDOT-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Thyrostat" RELATED [ChemIDplus:] xref: Beilstein:0144339 "Beilstein Registry Number" xref: ChEMBL:18954039 "PubMed citation" xref: ChemIDplus:22232-54-8 "CAS Registry Number" xref: CiteXplore:1502708 "PubMed citation" xref: DrugBank:DB00389 "DrugBank" xref: KEGG COMPOUND:22232-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C07615 "KEGG COMPOUND" xref: KEGG DRUG:D07616 "KEGG DRUG" xref: NIST Chemistry WebBook:22232-54-8 "CAS Registry Number" xref: Patent:US2671088 "Patent" xref: Patent:US2815349 "Patent" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:33308 ! carboxylic ester relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50671 ! antithyroid drug [Term] id: CHEBI:617393 name: 1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione alt_id: CHEBI:44260 is_a: CHEBI:26148 ! piperidinemonocarboxylic acid is_a: CHEBI:26440 ! pyrimidine nucleoside is_a: CHEBI:38315 ! beta-D-arabinoside relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:6178 name: L-arabinofuranose def: "The five-membered ring form of L-arabinose." [] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HMFHBZSHGGEWLO-HWQSCIPKBP" RELATED InChIKey [ChEBI:] synonym: "L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinofuranose" EXACT [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1904880 "Beilstein Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: KEGG COMPOUND:C06115 "KEGG COMPOUND" is_a: CHEBI:30849 ! L-arabinose [Term] id: CHEBI:6182 name: aldehydo-L-arabinose def: "The open-chain aldehyhde form of L-arabinose." [] synonym: "(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "aldehydo-L-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PYMYPHUHKUWMLA-VAYJURFEBJ" RELATED InChIKey [ChEBI:] synonym: "L-Arabinose" RELATED [KEGG COMPOUND:] xref: Beilstein:1723085 "Beilstein Registry Number" xref: Beilstein:5244985 "Beilstein Registry Number" xref: CiteXplore:17336832 "PubMed citation" xref: KEGG COMPOUND:5328-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C11476 "KEGG COMPOUND" is_a: CHEBI:30849 ! L-arabinose is_a: CHEBI:46982 ! aldehydo-arabinose relationship: is_enantiomer_of CHEBI:46983 ! aldehydo-D-arabinose [Term] id: CHEBI:619590 name: 5-chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine alt_id: CHEBI:47462 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:46909 ! pyrimidylpyridine [Term] id: CHEBI:6198 name: (S)-azetidine-2-carboxylic acid def: "An azetidine-2-carboxylic acid that has formula C4H7NO2." [] synonym: "(2S)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-Azetidine-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-azetidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "(S)-azetidine-2-carboxylic acid" EXACT [ChemIDplus:] synonym: "[H][C@]1(CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Azetidyl-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=IADUEWIQBXOCDZ-KIBXGKIZDA" RELATED InChIKey [ChEBI:] synonym: "L-Azetidine 2-carboxylic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:3648544 "Beilstein Registry Number" xref: Beilstein:80678 "Beilstein Registry Number" xref: ChemIDplus:2133-34-8 "CAS Registry Number" xref: KEGG COMPOUND:2133-34-8 "CAS Registry Number" xref: KEGG COMPOUND:C08267 "KEGG COMPOUND" is_a: CHEBI:38108 ! azetidine-2-carboxylic acid relationship: is_enantiomer_of CHEBI:38109 ! (R)-azetidine-2-carboxylic acid [Term] id: CHEBI:6213 name: (R)-adrenaline hydrochloride def: "A hydrochloride that has formula C9H13NO3.HCl." [] synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CNC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "C9H13NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "epinephrine hydrochloride" RELATED [KEGG DRUG:] synonym: "InChI=1/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1/fC9H13NO3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ATADHKWKHYVBTJ-JPAITKPPDP" RELATED InChIKey [ChEBI:] synonym: "L-adrenaline hydrochloride" RELATED [ChemIDplus:] synonym: "L-epinephrine hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:6119132 "Beilstein Registry Number" xref: ChemIDplus:55-31-2 "CAS Registry Number" xref: DrugBank:DB00668 "DrugBank" xref: KEGG DRUG:55-31-2 "CAS Registry Number" xref: KEGG DRUG:D00996 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:28918 ! (R)-adrenaline [Term] id: CHEBI:6220 name: alpha-L-fucose 1-phosphate def: "A L-fucopyranose 1-phosphate that has formula C6H13O8P." [] synonym: "6-deoxy-1-O-phosphono-alpha-L-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTVXQARCLQPGIR-FOSUPOQZDF" RELATED InChIKey [ChEBI:] synonym: "L-Fuculose 1-phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:1430295 "Beilstein Registry Number" xref: KEGG COMPOUND:C01099 "KEGG COMPOUND" is_a: CHEBI:28319 ! L-fucopyranose 1-phosphate relationship: has_functional_parent CHEBI:42548 ! alpha-L-fucose [Term] id: CHEBI:623 name: 1-diphospho-myo-inositol pentakisphosphate is_a: CHEBI:25445 ! myo-inositol hexakisphosphates [Term] id: CHEBI:623918 name: nikkomycin Z alt_id: CHEBI:109145 alt_id: CHEBI:621961 def: "A uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase." [] synonym: "(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-beta-D-allo-furanuronic acid" RELATED [ChEBI:] synonym: "(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid" RELATED [ChEBI:] synonym: "[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)[C@H](C)[C@H](O)c1ccc(O)cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C20H25N5O10" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1/f/h23-24,32H" RELATED InChI [ChEBI:] synonym: "InChIKey=WWJFFVUVFNBJTN-ZAJLWSMKDI" RELATED InChIKey [ChEBI:] synonym: "Neopolyoxin C" RELATED [ChemIDplus:] synonym: "Nikkomycin" RELATED [ChemIDplus:] xref: Beilstein:4303204 "Beilstein Registry Number" xref: ChEMBL:10888330 "PubMed citation" xref: ChEMBL:12729648 "PubMed citation" xref: ChEMBL:1992114 "PubMed citation" xref: ChemIDplus:59456-70-1 "CAS Registry Number" is_a: CHEBI:59668 ! nikkomycin relationship: has_functional_parent CHEBI:16704 ! uridine relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:6257 name: L-isoprenaline def: "An optically active phenylethanolamine compound having an isopropyl substituent attached to the nitrogen atom." [] synonym: "(-)-Isoprenaline" RELATED [ChemIDplus:] synonym: "(-)-Isoproterenol" RELATED [ChemIDplus:] synonym: "(-)-N-Isopropylnoradrenaline" RELATED [ChemIDplus:] synonym: "(R)-Isoprenaline" RELATED [ChemIDplus:] synonym: "(R)-Isoproterenol" RELATED [ChemIDplus:] synonym: "4-[(1R)-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NC[C@H](O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWZZKOKVBUJMES-NSHDSACABF" RELATED InChIKey [ChEBI:] synonym: "Isopropyl norepinephrine" RELATED [ChemIDplus:] synonym: "L-(-)-Isoproterenol" RELATED [ChemIDplus:] synonym: "L-Isoprenaline" EXACT [KEGG COMPOUND:] synonym: "l-Isoprenaline" EXACT [ChemIDplus:] synonym: "l-Isopropylnoradrenaline" RELATED [ChemIDplus:] synonym: "l-Isoproterenol" RELATED [ChemIDplus:] synonym: "Levisoprenalina" RELATED INN [ChemIDplus:] synonym: "Levisoprenaline" RELATED [KEGG COMPOUND:] synonym: "Levisoprenalinum" RELATED INN [ChemIDplus:] xref: Beilstein:3203136 "Beilstein Registry Number" xref: ChemIDplus:51-31-0 "CAS Registry Number" xref: KEGG COMPOUND:51-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C11703 "KEGG COMPOUND" is_a: CHEBI:25990 ! phenylethanolamines is_a: CHEBI:33567 ! catecholamine relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35524 ! sympathomimetic agent [Term] id: CHEBI:6307 name: L-tagatofuranose 6-phosphate def: "A L-tagatose 6-phosphate that has formula C6H13O9P." [] synonym: "6-O-phosphono-L-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=BGWGXPAPYGQALX-OIPBWXNCDU" RELATED InChIKey [ChEBI:] synonym: "L-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Tagatose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:136598-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C06312 "KEGG COMPOUND" is_a: CHEBI:13173 ! L-tagatose 6-phosphate [Term] id: CHEBI:631 name: 1-hydroxy-2-aminoethylphosphonic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:6320 name: (-)-stercobilinogen def: "A stercobilinogen that has formula C33H48N4O6." [] synonym: "(2R,3R,4S,16S,17R,18R)-10,23-dihydrostercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,16S,17R,18R)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "(2R,3R,4S,16S,17R,18R)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(Cc2[nH]c(Cc3[nH]c(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H](CC)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "C33H48N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] synonym: "InChIKey=VKGRRZVYCXLHII-OWOORDGFDL" RELATED InChIKey [ChEBI:] synonym: "L-Stercobilinogen" RELATED [KEGG COMPOUND:] synonym: "Stercobilinogen" RELATED [KEGG COMPOUND:] xref: ChemIDplus:17095-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C05789 "KEGG COMPOUND" is_a: CHEBI:36479 ! stercobilinogen [Term] id: CHEBI:6331 name: erythro-4-hydroxy-L-glutamate(1-) synonym: "(2S,4R)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "(4S)-4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1/fC5H8NO5/h6H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HBDWQSHEVMSFGY-ROGYFGCYDO" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29985 ! L-glutamate(1-) [Term] id: CHEBI:6343 name: labetalol alt_id: CHEBI:101785 def: "A secondary amine that has formula C19H24N2O3." [] synonym: "2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide" RELATED [ChemIDplus:] synonym: "C19H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/f/h20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SGUAFYQXFOLMHL-HPHMPNDVCQ" RELATED InChIKey [ChEBI:] synonym: "labetalol" RELATED INN [ChEBI:] synonym: "Labetalol" EXACT [KEGG COMPOUND:] synonym: "labetalolum" RELATED INN [ChEBI:] xref: Beilstein:2948416 "Beilstein Registry Number" xref: ChemIDplus:36894-69-6 "CAS Registry Number" xref: DrugBank:DB00598 "DrugBank" xref: KEGG COMPOUND:C07063 "KEGG COMPOUND" xref: Patent:DE2032642 "Patent" xref: Patent:US4012444 "Patent" is_a: CHEBI:22702 ! benzamides is_a: CHEBI:32863 ! secondary amine relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:6357 name: lactucaxanthin synonym: "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BIPAHAFBQLWRMC-SUOWZELTBS" RELATED InChIKey [ChEBI:] is_a: CHEBI:35326 ! tunaxanthin [Term] id: CHEBI:6359 name: lactulose alt_id: CHEBI:302765 def: "A synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy." [] synonym: "4-O-beta-D-galactopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-Galactopyranosyl-D-fructofuranose" RELATED [ChemIDplus:] synonym: "4-O-beta-D-Galactopyranosyl-D-fructose" RELATED [ChemIDplus:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JCQLYHFGKNRPGE-FCVZTGTOBM" RELATED InChIKey [ChEBI:] synonym: "lactulosa" RELATED INN [ChemIDplus:] synonym: "lactulose" RELATED INN [ChemIDplus:] synonym: "Lactulose" EXACT [KEGG COMPOUND:] synonym: "lactulosum" RELATED INN [ChemIDplus:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:93773 "Beilstein Registry Number" xref: ChEMBL:11020286 "PubMed citation" xref: ChemIDplus:4618-18-2 "CAS Registry Number" xref: CiteXplore:2432147 "PubMed citation" xref: DrugBank:DB00581 "DrugBank" xref: KEGG COMPOUND:4618-18-2 "CAS Registry Number" xref: KEGG COMPOUND:C07064 "KEGG COMPOUND" xref: KEGG DRUG:D00352 "KEGG DRUG" xref: KEGG GLYCAN:G03573 "KEGG GLYCAN" is_a: CHEBI:35378 ! glycosylfructose relationship: has_role CHEBI:50503 ! laxative relationship: has_role CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:6375 name: lansoprazole alt_id: CHEBI:105975 def: "A sulfoxide that has formula C16H14F3N3O2S." [] synonym: "2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "AG 1749" RELATED [DrugBank:] synonym: "Bamalite" RELATED BRAND_NAME [DrugBank:] synonym: "C16H14F3N3O2S" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=MJIHNNLFOKEZEW-PKSOQXRJCC" RELATED InChIKey [ChEBI:] synonym: "lansoprazol" RELATED INN [ChemIDplus:] synonym: "lansoprazolum" RELATED INN [ChemIDplus:] synonym: "Lanzol" RELATED BRAND_NAME [DrugBank:] synonym: "Lanzopral" RELATED BRAND_NAME [DrugBank:] synonym: "Lanzul" RELATED BRAND_NAME [ChEBI:] synonym: "Limpidex" RELATED BRAND_NAME [DrugBank:] synonym: "Monolitum" RELATED BRAND_NAME [DrugBank:] synonym: "Ogastro" RELATED BRAND_NAME [DrugBank:] synonym: "Opiren" RELATED BRAND_NAME [DrugBank:] synonym: "Prevacid" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:4333393 "Beilstein Registry Number" xref: ChemIDplus:103577-45-3 "CAS Registry Number" xref: KEGG DRUG:D00355 "KEGG DRUG" xref: Patent:EP174726 "Patent" xref: Patent:US4628098 "Patent" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35813 ! sulfoxide relationship: has_role CHEBI:49200 ! proton pump inhibitor relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:6384 name: latanoprost alt_id: CHEBI:232003 def: "A prostanoid that has formula C26H40O5." [] synonym: "C26H40O5" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGXICVAJURFBLW-CEYXHVGTBB" RELATED InChIKey [ChEBI:] synonym: "isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinorprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate" RELATED [ChemIDplus:] synonym: "PhXA 41" RELATED [ChemIDplus:] synonym: "propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate" RELATED [IUPAC:] synonym: "Xalatan" RELATED [ChemIDplus:] xref: Beilstein:5912370 "Beilstein Registry Number" xref: ChemIDplus:130209-82-4 "CAS Registry Number" xref: KEGG DRUG:D00356 "KEGG DRUG" is_a: CHEBI:26347 ! prostanoid relationship: has_role CHEBI:39456 ! antiglaucoma drug [Term] id: CHEBI:6390 name: laurenobiolide def: "A sesquiterpene lactone of the germacranolide group." [] synonym: "[(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H]1\\C=C(C)\\CC\\C=C(C)\\CC2OC(=O)C(=C)C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ORJVLIMAQARNOU-LXNAOKSIBN" RELATED InChIKey [ChEBI:] synonym: "Laurenobiolide" EXACT [KEGG COMPOUND:] xref: Beilstein:7000904 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: KEGG COMPOUND:35001-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C09492 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:6402 name: leflunomide alt_id: CHEBI:193895 def: "An isoxazole that has formula C12H9F3N2O2." [] synonym: "5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide" RELATED [ChemIDplus:] synonym: "5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide" RELATED [ChEBI:] synonym: "alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide" RELATED [ChemIDplus:] synonym: "Arava (TN)" RELATED [KEGG DRUG:] synonym: "C12H9F3N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=VHOGYURTWQBHIL-HCKMINDGCZ" RELATED InChIKey [ChEBI:] synonym: "Leflunomide" EXACT [KEGG COMPOUND:] xref: Beilstein:4323174 "Beilstein Registry Number" xref: ChemIDplus:75706-12-6 "CAS Registry Number" xref: KEGG COMPOUND:75706-12-6 "CAS Registry Number" xref: KEGG COMPOUND:C07905 "KEGG COMPOUND" xref: KEGG DRUG:D00749 "KEGG DRUG" is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:55373 ! isoxazoles relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:35442 ! antiparasitic drug relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:6408 name: lenthionine def: "A pentathiepane that has formula C2H4S5." [] synonym: "1,2,3,5,6-pentathiepane" EXACT IUPAC_NAME [IUPAC:] synonym: "C1SSCSSS1" RELATED SMILES [ChEBI:] synonym: "C2H4S5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DZKOKXZNCDGVRY-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Lenthionin" RELATED [NIST Chemistry WebBook:] synonym: "lenthionine" EXACT [ChemIDplus:] synonym: "Lenthionine" EXACT [KEGG COMPOUND:] xref: Beilstein:1340910 "Beilstein Registry Number" xref: ChemIDplus:292-46-6 "CAS Registry Number" xref: KEGG COMPOUND:292-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C08382 "KEGG COMPOUND" xref: NIST Chemistry WebBook:292-46-6 "CAS Registry Number" is_a: CHEBI:38540 ! pentathiepane [Term] id: CHEBI:641 name: N-methyl-4-phenylpyridinium def: "A pyridinium ion having a phenyl substituent at the 4-position." [] synonym: "1-Methyl-4-phenylpyridinium" RELATED [KEGG COMPOUND:] synonym: "1-methyl-4-phenylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccc(cc1)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Cyperquat" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FMGYKKMPNATWHP-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "N-Methyl-4-phenylpyridine" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-4-phenylpyridinium ion" RELATED [ChemIDplus:] xref: Beilstein:1618932 "Beilstein Registry Number" xref: ChemIDplus:48134-75-4 "CAS Registry Number" xref: Gmelin:329608 "Gmelin Registry Number" xref: KEGG COMPOUND:48134-75-4 "CAS Registry Number" xref: KEGG COMPOUND:C11310 "KEGG COMPOUND" is_a: CHEBI:50334 ! pyridinium ion [Term] id: CHEBI:6413 name: letrozole alt_id: CHEBI:474548 def: "A triazole that has formula C17H11N5." [] synonym: "4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H11N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Femara" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPJKCIUCZWXJDR-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Letrozol" RELATED [DrugBank:] synonym: "letrozole" RELATED INN [DrugBank:] synonym: "Letrozole" EXACT [KEGG COMPOUND:] synonym: "N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3" RELATED SMILES [ChEBI:] xref: Beilstein:6813913 "Beilstein Registry Number" xref: ChemIDplus:112809-51-5 "CAS Registry Number" xref: DrugBank:DB01006 "DrugBank" xref: KEGG COMPOUND:112809-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C08163 "KEGG COMPOUND" xref: KEGG DRUG:D00964 "KEGG DRUG" xref: Patent:EP236940 "Patent" xref: Patent:US4978672 "Patent" is_a: CHEBI:18379 ! nitrile is_a: CHEBI:35727 ! triazoles relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50790 ! aromatase inhibitor [Term] id: CHEBI:643228 name: betaxolol hydrochloride alt_id: CHEBI:101332 alt_id: CHEBI:3083 def: "The hydrochloride salt of betaxolol." [] synonym: "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol hydrochloride" RELATED [ChEBI:] synonym: "1-(p-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol; hydrochloride" RELATED [ChEMBL:] synonym: "1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride" RELATED [IUPAC:] synonym: "[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1" RELATED SMILES [ChEBI:] synonym: "betaxolol HCl" RELATED [ChemIDplus:] synonym: "Betaxolol hydrochloride" EXACT [ChEMBL:] synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/fC18H30NO3.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHDPSNLJFOQTRK-BELYWOCTCV" RELATED InChIKey [ChEBI:] xref: Beilstein:5182512 "Beilstein Registry Number" xref: ChemIDplus:63659-19-8 "CAS Registry Number" xref: DrugBank:DB00195 "DrugBank" xref: KEGG DRUG:D00598 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3082 ! betaxolol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:6438 name: levobunolol synonym: "(S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone" RELATED [ChemIDplus:] synonym: "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZBR" RELATED InChIKey [ChEBI:] synonym: "Levobunolol" EXACT [KEGG COMPOUND:] xref: Beilstein:6484587 "Beilstein Registry Number" xref: ChemIDplus:47141-42-4 "CAS Registry Number" xref: KEGG COMPOUND:47141-42-4 "CAS Registry Number" xref: KEGG COMPOUND:C07914 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35008 ! tetralin relationship: has_role CHEBI:39456 ! antiglaucoma drug [Term] id: CHEBI:6439 name: levobunolol hydrochloride def: "A hydrochloride that has formula C17H25NO3.HCl." [] synonym: "(2S)-N-(tert-butyl)-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H][N+]([H])(C[C@H](O)COc1cccc2C(=O)CCCc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "Betagan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C17H25NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1/fC17H26NO3.Cl/h18H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=DNTDOBSIBZKFCP-TYFJMQNVDA" RELATED InChIKey [ChEBI:] synonym: "Levobunolol hydrochloride" EXACT [KEGG COMPOUND:] xref: ChemIDplus:27912-14-7 "CAS Registry Number" xref: KEGG COMPOUND:27912-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C08228 "KEGG COMPOUND" xref: KEGG DRUG:D01025 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:6438 ! levobunolol [Term] id: CHEBI:6441 name: levacetylmethadol alt_id: CHEBI:521070 def: "A tertiary amino compound that has formula C23H31NO2." [] synonym: "(-)-alpha-Acetylmethadol" RELATED [ChemIDplus:] synonym: "(1S,4S)-4-(dimethylamino)-1-ethyl-2,2-diphenylpentyl acetate" RELATED [IUPAC:] synonym: "(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-alpha-Acetylmethadol" RELATED [ChemIDplus:] synonym: "C23H31NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJBI" RELATED InChIKey [ChEBI:] synonym: "LAAM" RELATED [ChemIDplus:] synonym: "levacetilmetadol" RELATED INN [DrugBank:] synonym: "levacetylmethadol" RELATED INN [KEGG DRUG:] synonym: "Levacetylmethadol" EXACT [ChemIDplus:] synonym: "levacetylmethadolum" RELATED INN [DrugBank:] synonym: "Levomethadyl" RELATED [ChemIDplus:] synonym: "Levomethadyl acetate" RELATED [KEGG COMPOUND:] synonym: "Orlaam" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:1477-40-3 "CAS Registry Number" xref: DrugBank:DB01227 "DrugBank" xref: KEGG COMPOUND:1477-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C08012 "KEGG COMPOUND" xref: KEGG DRUG:D04716 "KEGG DRUG" is_a: CHEBI:47622 ! acetate ester is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50137 ! mu-opioid receptor antagonist [Term] id: CHEBI:6443 name: levonorgestrel alt_id: CHEBI:428164 def: "A 17beta-hydroxy steroid that has formula C21H28O2." [] synonym: "(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one" RELATED [ChemIDplus:] synonym: "13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one" RELATED [ChemIDplus:] synonym: "13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one" RELATED [ChemIDplus:] synonym: "13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one" RELATED [ChemIDplus:] synonym: "17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one" RELATED [ChemIDplus:] synonym: "17-alpha-Ethynyl-13-ethyl-19-nortestosterone" RELATED [ChemIDplus:] synonym: "17-Ethynyl-18-methyl-19-nortestosterone" RELATED [ChemIDplus:] synonym: "17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol" RELATED [ChemIDplus:] synonym: "17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one" RELATED [ChemIDplus:] synonym: "17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-Ethynyl-18-homo-19-nortestosterone" RELATED [ChemIDplus:] synonym: "18-Methyl-17-alpha-ethynyl-19-nortestosterone" RELATED [ChemIDplus:] synonym: "18-Methylnorethisterone" RELATED [ChemIDplus:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(CC)[C@@]3([H])CC[C@@]4(O)C#C" RELATED SMILES [ChEBI:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "d(-)-Norgestrel" RELATED [ChEBI:] synonym: "InChI=1/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WWYNJERNGUHSAO-XUDSTZEEBP" RELATED InChIKey [ChEBI:] synonym: "Jadelle" RELATED BRAND_NAME [DrugBank:] synonym: "Levonelle" RELATED BRAND_NAME [DrugBank:] synonym: "levonorgestrel" RELATED INN [ChemIDplus:] synonym: "levonorgestrel" RELATED INN [ChEBI:] synonym: "Levonorgestrel" EXACT [KEGG COMPOUND:] synonym: "levonorgestrelum" RELATED INN [ChEBI:] synonym: "Levonova" RELATED BRAND_NAME [DrugBank:] synonym: "Microlut" RELATED BRAND_NAME [ChEBI:] synonym: "Microluton" RELATED BRAND_NAME [DrugBank:] synonym: "Microval" RELATED BRAND_NAME [DrugBank:] synonym: "Mirena" RELATED BRAND_NAME [DrugBank:] synonym: "NorLevo" RELATED BRAND_NAME [DrugBank:] synonym: "Plan B" RELATED BRAND_NAME [DrugBank:] synonym: "Postinor" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:6067808 "Beilstein Registry Number" xref: ChemIDplus:797-63-7 "CAS Registry Number" xref: DrugBank:DB00367 "DrugBank" xref: KEGG COMPOUND:C08149 "KEGG COMPOUND" xref: KEGG DRUG:D00950 "KEGG DRUG" xref: LIPID MAPS:LMST02030119 "LIPID MAPS instance" is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_functional_parent CHEBI:7630 ! norgestrel relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50745 ! progestogen relationship: is_enantiomer_of CHEBI:50900 ! dexonorgestrel [Term] id: CHEBI:6446 name: levothyroxine sodium anhydrous def: "An organic sodium salt that has formula C15H10I4NO4.Na." [] synonym: "3,3',5,5'-Tetraiodo-L-thyronine, sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H10I4NO4.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "Eltroxin" RELATED BRAND_NAME [DrugBank:] synonym: "Euthyrox" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m0./s1/fC15H10I4NO4.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=YDTFRJLNMPSCFM-GLKCUIKDDF" RELATED InChIKey [ChEBI:] synonym: "L-Thyroxine monosodium salt" RELATED [ChemIDplus:] synonym: "L-Thyroxine sodium" RELATED [ChemIDplus:] synonym: "Letter" RELATED BRAND_NAME [DrugBank:] synonym: "Levaxin" RELATED BRAND_NAME [DrugBank:] synonym: "Levothroid" RELATED BRAND_NAME [DrugBank:] synonym: "Levothyrox" RELATED BRAND_NAME [DrugBank:] synonym: "levothyroxine sodique" RELATED INN [ChemIDplus:] synonym: "levothyroxine sodium" RELATED INN [ChemIDplus:] synonym: "Levothyroxine sodium anhydrous" EXACT [KEGG COMPOUND:] synonym: "levothyroxinum natricum" RELATED INN [ChemIDplus:] synonym: "levotiroxina de sodio" RELATED INN [ChEBI:] synonym: "Levoxyl" RELATED BRAND_NAME [DrugBank:] synonym: "Novothyrox" RELATED BRAND_NAME [DrugBank:] synonym: "sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium L-thyroxine" RELATED [ChemIDplus:] synonym: "Sodium levothyroxine" RELATED [ChemIDplus:] synonym: "Sodium thyroxinate" RELATED [ChemIDplus:] synonym: "Synthroid" RELATED BRAND_NAME [DrugBank:] synonym: "Thyrax" RELATED BRAND_NAME [DrugBank:] synonym: "Unithroid" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:5721845 "Beilstein Registry Number" xref: ChemIDplus:55-03-8 "CAS Registry Number" xref: DrugBank:DB00451 "DrugBank" xref: KEGG COMPOUND:C08212 "KEGG COMPOUND" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:18332 ! L-thyroxine [Term] id: CHEBI:6456 name: lidocaine alt_id: CHEBI:106723 def: "A monocarboxylic acid amide that has formula C14H22N2O." [] synonym: "2-(Diethylamino)-2',6'-acetoxylidide" RELATED [ChemIDplus:] synonym: "2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide" RELATED [ChemIDplus:] synonym: "C14H22N2O" RELATED FORMULA [KEGG DRUG:] synonym: "CCN(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=NNJVILVZKWQKPM-YAQRNVERCP" RELATED InChIKey [ChEBI:] synonym: "Lidocaine" EXACT [KEGG DRUG:] synonym: "Lidoderm" RELATED BRAND_NAME [DrugBank:] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2215784 "Beilstein Registry Number" xref: ChemIDplus:137-58-6 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: DrugBank:DB00281 "DrugBank" xref: KEGG DRUG:D00358 "KEGG DRUG" xref: Patent:GB706409 "Patent" xref: Patent:GB758224 "Patent" xref: Patent:US2441498 "Patent" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:42843 ! glycinamide relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:6468 name: linaloyl diphosphate is_a: CHEBI:25412 ! monoterpenyl phosphate relationship: has_functional_parent CHEBI:17580 ! linalool [Term] id: CHEBI:6472 name: lincomycin def: "A S-glycosyl compound that has formula C18H34N2O6S." [] synonym: "C18H34N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H]1CC(N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Cillimycin" RELATED [ChemIDplus:] synonym: "InChI=1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=OJMMVQQUTAEWLP-CMTUXEDRDV" RELATED InChIKey [ChEBI:] synonym: "Lincomycin" EXACT [KEGG COMPOUND:] synonym: "methyl 6,8-dideoxy-6-({[(4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" RELATED [NIST Chemistry WebBook:] xref: KEGG COMPOUND:154-21-2 "CAS Registry Number" xref: KEGG COMPOUND:C06812 "KEGG COMPOUND" xref: KEGG DRUG:D00223 "KEGG DRUG" is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:26273 ! proline derivative is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35275 ! S-glycosyl compound is_a: CHEBI:46770 ! pyrrolidinecarboxamide [Term] id: CHEBI:6484 name: liothyronine sodium def: "An organic sodium salt that has formula C15H11I3NO4.Na." [] synonym: "3,3',5-Triiodo-L-thyronine sodium" RELATED [ChemIDplus:] synonym: "3,3',5-Triiodothyronine sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C15H11I3NO4.Na" RELATED FORMULA [KEGG DRUG:] synonym: "Cytomel" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1/fC15H11I3NO4.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=SBXXSUDPJJJJLC-AVMSFPOYDR" RELATED InChIKey [ChEBI:] synonym: "Monosodium L-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine" RELATED [ChemIDplus:] synonym: "sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Triostat" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:8179867 "Beilstein Registry Number" xref: ChemIDplus:55-06-1 "CAS Registry Number" xref: KEGG DRUG:D01011 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:18258 ! 3,3',5-triiodo-L-thyronine [Term] id: CHEBI:6495 name: lipoprotein def: "A clathrate complex consisting of a lipid enwrapped in a protein host without covalent binding in such a way that the complex has a hydrophilic outer surface consisting of all the protein and the polar ends of any phospholipids." [] synonym: "Lipoprotein" EXACT [KEGG COMPOUND:] synonym: "lipoproteins" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01834 "KEGG COMPOUND" is_a: CHEBI:33837 ! conjugated protein is_a: CHEBI:39024 ! clathrate compound relationship: has_part CHEBI:39015 ! apolipoprotein [Term] id: CHEBI:6497 name: lipoxin def: "Lipoxygenase interaction products: conjugated tetraenes formed from arachidonic acid by the action of two lipoxygenases." [] synonym: "lipoxins" RELATED [ChEBI:] synonym: "LX" RELATED [ChEBI:] xref: LIPID MAPS:LMFA0304 "LIPID MAPS class" is_a: CHEBI:23899 ! icosanoid relationship: has_functional_parent CHEBI:15843 ! arachidonic acid [Term] id: CHEBI:6498 name: lipoxin A4 alt_id: CHEBI:505368 def: "A lipoxin that has formula C20H32O5." [] synonym: "(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5S,6R-LipoxinA4" RELATED [LIPID MAPS:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=IXAQOQZEOGMIQS-RKIRPOAEDD" RELATED InChIKey [ChEBI:] synonym: "Lipoxin A4" EXACT [KEGG COMPOUND:] synonym: "LXA4" RELATED [KEGG COMPOUND:] synonym: "LXA4" RELATED [ChEBI:] xref: KEGG COMPOUND:C06314 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03040001 "LIPID MAPS instance" is_a: CHEBI:6497 ! lipoxin [Term] id: CHEBI:6499 name: lipoxin B4 def: "A lipoxin that has formula C20H32O5." [] synonym: "(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5,14,15-Thet" RELATED [ChemIDplus:] synonym: "5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=UXVRTOKOJOMENI-WDWLYQJDDA" RELATED InChIKey [ChEBI:] synonym: "Lipoxin B4" EXACT [KEGG COMPOUND:] synonym: "LipoxinB4" RELATED [LIPID MAPS:] synonym: "LXB4" RELATED [KEGG COMPOUND:] synonym: "LXB4" RELATED [ChEBI:] xref: ChemIDplus:92950-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C06315 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03040002 "LIPID MAPS instance" is_a: CHEBI:6497 ! lipoxin [Term] id: CHEBI:6503 name: lisinopril dihydrate alt_id: CHEBI:289204 def: "A hydrate that has formula C21H35N3O7." [] synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate" RELATED [ChemIDplus:] synonym: "[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "C21H31N3O5.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C21H35N3O7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1/f/h26,28H;;" RELATED InChI [ChEBI:] synonym: "InChIKey=CZRQXSDBMCMPNJ-MXYMCMEKDN" RELATED InChIKey [ChEBI:] synonym: "Lisinopril" RELATED [ChemIDplus:] synonym: "Lisinopril dihydrate" EXACT [ChemIDplus:] synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Renacor" RELATED [ChemIDplus:] xref: Beilstein:9460785 "Beilstein Registry Number" xref: ChemIDplus:83915-83-7 "CAS Registry Number" xref: KEGG DRUG:D00362 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:43755 ! lisinopril relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:6504 name: lithium carbonate def: "A carbonate salt that has formula CO3.2Li." [] synonym: "[Li+].[Li+].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "carbonic acid, dilithium salt" RELATED [ChemIDplus:] synonym: "CLi2O3" RELATED FORMULA [ChEBI:] synonym: "CO3.2Li" RELATED FORMULA [KEGG COMPOUND:] synonym: "dilithium carbonate" RELATED [NIST Chemistry WebBook:] synonym: "dilithium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2/fCO3.2Li/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=XGZVUEUWXADBQD-ULZPQPGECS" RELATED InChIKey [ChEBI:] synonym: "Li2CO3" RELATED [IUPAC:] synonym: "lithium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Lithium carbonate" EXACT [KEGG COMPOUND:] xref: Beilstein:3999191 "Beilstein Registry Number" xref: ChemIDplus:554-13-2 "CAS Registry Number" xref: Gmelin:1123452 "Gmelin Registry Number" xref: Gmelin:23965 "Gmelin Registry Number" xref: KEGG COMPOUND:554-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C07964 "KEGG COMPOUND" xref: NIST Chemistry WebBook:554-13-2 "CAS Registry Number" is_a: CHEBI:35478 ! lithium salt is_a: CHEBI:46721 ! carbonate salt relationship: has_role CHEBI:35477 ! antimanic drug [Term] id: CHEBI:650917 name: cyproheptadine hydrochloride sesquihydrate alt_id: CHEBI:188266 def: "The sesquihydrate of cyproheptadine hydrochloride. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. A sedating antihistamine with antimuscarinic and calcium-channel blocking actions, it is used for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia." [] synonym: "4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride sesquihydrate" RELATED [ChemIDplus:] synonym: "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride--water (2/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H50Cl2N2O3" RELATED FORMULA [ChEBI:] synonym: "Cyproheptadine hydrochloride" RELATED [ChEMBL:] synonym: "CYPROHEPTADINE HYDROCHLORIDE" RELATED [ChEMBL:] synonym: "InChI=1/2C21H21N.2ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;;/h2*2-11H,12-15H2,1H3;2*1H;3*1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEAUHIZSRUAMQG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O.O.O.Cl.Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] xref: ChEMBL:3172125 "PubMed citation" xref: ChemIDplus:41354-29-4 "CAS Registry Number" xref: DrugBank:DB00434 "DrugBank" xref: KEGG DRUG:41354-29-4 "CAS Registry Number" xref: KEGG DRUG:D02234 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:59695 ! cyproheptadine hydrochloride (anhydrous) relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:50857 ! anti-allergic drug relationship: has_role CHEBI:55324 ! gastrointestinal drug relationship: has_role CHEBI:59683 ! antipruritic drug [Term] id: CHEBI:652822 name: buprenorphine hydrochlorie alt_id: CHEBI:3217 alt_id: CHEBI:396026 def: "The hydrochloride salt of buprenorphine." [] synonym: "(-)-buprenorphine hydrochloride" RELATED [ChEBI:] synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-3-hydroxy-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-17-ium chloride" RELATED [IUPAC:] synonym: "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol hydrochloride" RELATED [ChEBI:] synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol hydrochloride" RELATED [ChEBI:] synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine hydrochloride" RELATED [ChemIDplus:] synonym: "[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "buprenorphine HCl" RELATED [ChEBI:] synonym: "Buprenorphine hydrochloride" RELATED [ChEMBL:] synonym: "C29H42ClNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1/fC29H42NO4.Cl/h30H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=UAIXRPCCYXNJMQ-KINJOSCXDF" RELATED InChIKey [ChEBI:] xref: Beilstein:6362066 "Beilstein Registry Number" xref: ChEMBL:11585443 "PubMed citation" xref: ChemIDplus:53152-21-9 "CAS Registry Number" xref: DrugBank:DB00921 "DrugBank" xref: KEGG DRUG:D00836 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:3216 ! buprenorphine relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:59282 ! kappa-opioid receptor agonist relationship: has_role CHEBI:59283 ! delta-opioid antagonist [Term] id: CHEBI:6530 name: longifolene def: "A sesquiterpene that has formula C15H24." [] synonym: "4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)CCCC2(C)C3CCC(C13)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PDSNLYSELAIEBU-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "Longifolene" EXACT [KEGG COMPOUND:] xref: Beilstein:2044262 "Beilstein Registry Number" xref: KEGG COMPOUND:475-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C09699 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0103500001 "LIPID MAPS instance" is_a: CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:6532 name: loperamide def: "A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease." [] synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H33ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RDOIQAHITMMDAJ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "loperamida" RELATED INN [ChemIDplus:] synonym: "loperamide" RELATED INN [ChemIDplus:] synonym: "Loperamide" EXACT [KEGG COMPOUND:] synonym: "loperamidum" RELATED INN [ChemIDplus:] xref: Beilstein:1558273 "Beilstein Registry Number" xref: ChemIDplus:53179-11-6 "CAS Registry Number" xref: KEGG COMPOUND:53179-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C07080 "KEGG COMPOUND" xref: Patent:FR2100711 "Patent" xref: Patent:US3714159 "Patent" is_a: CHEBI:26151 ! piperidines relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:55323 ! antidiarrhoeal drug [Term] id: CHEBI:6541 name: losartan alt_id: CHEBI:261870 alt_id: CHEBI:508842 def: "A biphenylyltetrazole that has formula C22H23ClN6O." [] synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol" RELATED [IUPAC:] synonym: "2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole" RELATED [IUPHAR:] synonym: "C22H23ClN6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=PSIFNNKUMBGKDQ-LNNLXFCOCF" RELATED InChIKey [ChEBI:] synonym: "Losartan" EXACT [KEGG COMPOUND:] synonym: "losartan" RELATED INN [ChemIDplus:] xref: Beilstein:4770867 "Beilstein Registry Number" xref: ChemIDplus:114798-26-4 "CAS Registry Number" xref: DrugBank:DB00678 "DrugBank" xref: KEGG COMPOUND:114798-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C07072 "KEGG COMPOUND" xref: Patent:EP253310 "Patent" xref: Patent:US5138069 "Patent" is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:6549 name: loxapine succinate def: "A succinate salt that has formula C18H18ClN3O.C4H6O4." [] synonym: "2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine succinate (1:1)" RELATED [ChemIDplus:] synonym: "2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24" RELATED SMILES [ChEBI:] synonym: "C18H18ClN3O.C4H6O4" RELATED FORMULA [ChEBI:] synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)/fC18H18ClN3O.C4H4O4.2H/q;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YQZBAXDVDZTKEQ-CTRCTNKACD" RELATED InChIKey [ChEBI:] xref: Beilstein:5845519 "Beilstein Registry Number" xref: ChemIDplus:27833-64-3 "CAS Registry Number" xref: DrugBank:DB00408 "DrugBank" xref: KEGG DRUG:D00794 "KEGG DRUG" is_a: CHEBI:51381 ! succinate salt relationship: has_part CHEBI:50841 ! loxapine [Term] id: CHEBI:6553 name: lucenin-2 def: "A C-glycosyl compound that has formula C27H30O16." [] synonym: "2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZLPSOQFIIQIIAX-VQVVXJKKBI" RELATED InChIKey [ChEBI:] synonym: "Lucenin-2" EXACT [KEGG COMPOUND:] synonym: "Luteolin 6,8-di-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: Beilstein:1338702 "Beilstein Registry Number" xref: KEGG COMPOUND:29428-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C10102 "KEGG COMPOUND" is_a: CHEBI:20857 ! C-glycosyl compound relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:6556 name: lucidine B def: "A decahydroquinoline alkaloid that has formula C30H49N3O." [] synonym: "(1S,2R,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aR,5S,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline" RELATED [IUPAC:] synonym: "[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C30H49N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGALAVFQYJOLRQ-XLMCSZFMBZ" RELATED InChIKey [ChEBI:] synonym: "Lucidine B" EXACT [KEGG COMPOUND:] synonym: "Serratanine" RELATED [KEGG COMPOUND:] synonym: "Serratanine A" RELATED [ChemIDplus:] xref: ChemIDplus:71384-23-1 "CAS Registry Number" xref: KEGG COMPOUND:71384-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C09869 "KEGG COMPOUND" is_a: CHEBI:47009 ! decahydroquinoline alkaloid [Term] id: CHEBI:6559 name: lucumin def: "A disaccharide compound having an (R)-mandelonitrile group at the anomeric position." [] synonym: "(2R)-phenyl{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11+,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YYYCJNDALLBNEG-DZMQVIFMBR" RELATED InChIKey [ChEBI:] synonym: "Lucumin" EXACT [KEGG COMPOUND:] synonym: "Lucumine" RELATED [ChemIDplus:] synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:63928 "Beilstein Registry Number" xref: ChemIDplus:1392-28-5 "CAS Registry Number" xref: KEGG COMPOUND:1392-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C08335 "KEGG COMPOUND" is_a: CHEBI:24400 ! glycoside is_a: CHEBI:36233 ! disaccharide relationship: has_functional_parent CHEBI:18450 ! (R)-mandelonitrile [Term] id: CHEBI:6566 name: lunarine def: "A spermidine alkaloid that has formula C25H31N3O4." [] synonym: "[H][C@@]12CC(=O)CC[C@@]11\\C=C\\C(=O)NCCCCNCCCNC(=O)\\C=C\\c3ccc(O2)c1c3" RELATED SMILES [ChEBI:] synonym: "C25H31N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1/f/h27-28H" RELATED InChI [ChEBI:] synonym: "InChIKey=YIWJEBPTHXRHQF-MXQHDHGJDE" RELATED InChIKey [ChEBI:] synonym: "lunarine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lunarine" EXACT [KEGG COMPOUND:] xref: Beilstein:62985 "Beilstein Registry Number" xref: ChemIDplus:24185-51-1 "CAS Registry Number" xref: KEGG COMPOUND:24185-51-1 "CAS Registry Number" xref: KEGG COMPOUND:C10603 "KEGG COMPOUND" is_a: CHEBI:35506 ! alkaloid fundamental parent is_a: CHEBI:38524 ! spermidine alkaloid [Term] id: CHEBI:6572 name: L-lupinic acid def: "A lupinic acid that has formula C13H18N6O3." [] synonym: "(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" RELATED [IUBMB:] synonym: "(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alanine" RELATED [IUBMB:] synonym: "3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine" RELATED [KEGG COMPOUND:] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1/f/h15,21H" RELATED InChI [ChEBI:] synonym: "InChIKey=LJJHXRRUVASJDX-UJLZZSILDO" RELATED InChIKey [ChEBI:] synonym: "Lupinic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:3596364 "Beilstein Registry Number" xref: Beilstein:6236661 "Beilstein Registry Number" xref: KEGG COMPOUND:67392-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C01513 "KEGG COMPOUND" is_a: CHEBI:30885 ! lupinic acid relationship: is_conjugate_acid_of CHEBI:15877 ! L-lupinate [Term] id: CHEBI:6579 name: luteolin 7-O-(6-O-malonyl-beta-D-glucoside) def: "A beta-D-glucoside that has formula C24H22O14." [] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H22O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=RNDGJCZQVKFBPI-FDCCLYQSDG" RELATED InChIKey [ChEBI:] synonym: "Luteolin 7-O-(6''-malonylglucoside)" RELATED [KEGG COMPOUND:] synonym: "luteolin 7-O-(6-malonyl-beta-D-glucoside)" RELATED [ChEBI:] synonym: "O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:98767-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C10103 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:6584 name: luteolinidin def: "An anthocyanidin cation that has formula C15H11O5." [] synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1/fC15H11O5/h16-19H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GDNIGMNXEKGFIP-UTKPBXAYCD" RELATED InChIKey [ChEBI:] synonym: "Luteolinidin" EXACT [KEGG COMPOUND:] synonym: "Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C08652 "KEGG COMPOUND" is_a: CHEBI:16366 ! anthocyanidin cation [Term] id: CHEBI:6597 name: lycopodine def: "A quinolizidine alkaloid that has formula C16H25NO." [] synonym: "(15R)-15-methyllycopodan-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCCN3CCC[C@]4([H])C(=O)C[C@@H]1C[C@@H](C)C[C@]234" RELATED SMILES [ChEBI:] synonym: "C16H25NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BCZFSDNVXODRAJ-JTTNIQEDBB" RELATED InChIKey [ChEBI:] synonym: "Lycopodine" EXACT [KEGG COMPOUND:] xref: Beilstein:14682 "Beilstein Registry Number" xref: ChemIDplus:466-61-5 "CAS Registry Number" xref: KEGG COMPOUND:466-61-5 "CAS Registry Number" xref: KEGG COMPOUND:C09883 "KEGG COMPOUND" is_a: CHEBI:26515 ! quinolizidine alkaloid relationship: has_parent_hydride CHEBI:35639 ! lycopodane [Term] id: CHEBI:6601 name: lycorine alt_id: CHEBI:521449 def: "An indolizidine alkaloid that has formula C16H17NO4." [] synonym: "(-)-lycorine" RELATED [ChEBI:] synonym: "9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12[C@H](O)[C@@H](O)C=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "Amarylline" RELATED [ChemIDplus:] synonym: "C16H17NO4" RELATED FORMULA [ChEBI:] synonym: "Galanthidine" RELATED [ChemIDplus:] synonym: "InChI=1/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XGVJWXAYKUHDOO-DANNLKNABD" RELATED InChIKey [ChEBI:] synonym: "Licorine" RELATED [ChemIDplus:] synonym: "Lycorine" EXACT [KEGG COMPOUND:] synonym: "Narcissine" RELATED [ChemIDplus:] xref: Beilstein:93605 "Beilstein Registry Number" xref: ChemIDplus:476-28-8 "CAS Registry Number" xref: KEGG COMPOUND:C08532 "KEGG COMPOUND" is_a: CHEBI:38511 ! indolizidine alkaloid relationship: has_parent_hydride CHEBI:35646 ! galanthan relationship: has_role CHEBI:48001 ! protein synthesis inhibitor [Term] id: CHEBI:6602 name: lycoxanthin def: "A carotenol that has formula C40H56O." [] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+" RELATED InChI [ChEBI:] synonym: "InChIKey=IFTRFNLCKUZSNG-SFEKFZNLBN" RELATED InChIKey [ChEBI:] synonym: "Lycoxanthin" EXACT [KEGG COMPOUND:] synonym: "psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1730300 "Beilstein Registry Number" xref: KEGG COMPOUND:19891-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C08603 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070276 "LIPID MAPS instance" is_a: CHEBI:23045 ! carotenol relationship: has_parent_hydride CHEBI:15948 ! lycopene [Term] id: CHEBI:6604 name: lysergic acid synonym: "(8beta)-9,10-didehydro-6-methylergoline-8-carboxylic acid" RELATED [ChemIDplus:] synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(O)=O)c34" RELATED SMILES [ChEBI:] synonym: "C16H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAGRKAFMISFKIO-XAVACUSODU" RELATED InChIKey [ChEBI:] synonym: "Lysergic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:90713 "Beilstein Registry Number" xref: ChemIDplus:82-58-6 "CAS Registry Number" xref: KEGG COMPOUND:82-58-6 "CAS Registry Number" xref: KEGG COMPOUND:C07541 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:2215 ! 6-methylergoline [Term] id: CHEBI:6605 name: lysergic acid diethylamide alt_id: CHEBI:100601 synonym: "(+)-LSD" RELATED [NIST Chemistry WebBook:] synonym: "(8R)-9,10-didehydro-N,N-diethyl-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:] synonym: "C20H25N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-lysergic acid diethylamide" RELATED [ChemIDplus:] synonym: "InChI=1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VAYOSLLFUXYJDT-RDTXWAMCBY" RELATED InChIKey [ChEBI:] synonym: "LSD" RELATED [KEGG COMPOUND:] synonym: "LSD 25" RELATED [NIST Chemistry WebBook:] synonym: "Lysergic acid diethylamide" EXACT [KEGG COMPOUND:] synonym: "Lysergide" RELATED [KEGG COMPOUND:] synonym: "Lysergsaeurediaethylamid" RELATED [ChEBI:] synonym: "Lysergsaeurediethylamid" RELATED [ChEBI:] synonym: "N,N-diethyl-(+)-lysergamide" RELATED [NIST Chemistry WebBook:] synonym: "N,N-diethyl-D-lysergamide" RELATED [ChemIDplus:] synonym: "N,N-diethyllysergamide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:94179 "Beilstein Registry Number" xref: ChemIDplus:50-37-3 "CAS Registry Number" xref: KEGG COMPOUND:50-37-3 "CAS Registry Number" xref: KEGG COMPOUND:C07542 "KEGG COMPOUND" xref: NIST Chemistry WebBook:50-37-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:4819 ! lysergamide relationship: has_role CHEBI:35499 ! hallucinogen [Term] id: CHEBI:663 name: 2-methylhexano-6-lactone def: "An epsilon-lactone that has formula C7H12O2." [] synonym: "1-Oxa-2-oxo-3-methylcycloheptane" RELATED [KEGG COMPOUND:] synonym: "3-methyloxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCCCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IYBOGQYZTIIPNI-UHFFFAOYAY" RELATED InChIKey [ChEBI:] xref: Beilstein:4175411 "Beilstein Registry Number" xref: KEGG COMPOUND:2549-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C10976 "KEGG COMPOUND" is_a: CHEBI:50239 ! epsilon-lactone relationship: has_parent_hydride CHEBI:49106 ! oxepane [Term] id: CHEBI:6636 name: magnesium dichloride def: "A magnesium halide that has formula Cl2Mg." [] synonym: "[Mg++].[Cl-].[Cl-]" RELATED SMILES [ChEBI:] synonym: "[MgCl2]" RELATED [MolBase:] synonym: "Cl2Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/2ClH.Mg/h2*1H;/q;;+2/p-2/f2Cl.Mg/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=TWRXJAOTZQYOKJ-ZQRJWUMUCL" RELATED InChIKey [ChEBI:] synonym: "Magnesium chloride" RELATED [KEGG COMPOUND:] synonym: "Magnesium chloride anhydrous" RELATED [KEGG COMPOUND:] synonym: "magnesium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Magnesiumchlorid" RELATED [ChEBI:] synonym: "MgCl2" RELATED [IUPAC:] xref: ChemIDplus:7786-30-3 "CAS Registry Number" xref: Gmelin:9305 "Gmelin Registry Number" xref: KEGG COMPOUND:7786-30-3 "CAS Registry Number" xref: KEGG COMPOUND:C07755 "KEGG COMPOUND" xref: MolBase:1868 "MolBase" xref: NIST Chemistry WebBook:7786-30-3 "CAS Registry Number" is_a: CHEBI:33975 ! magnesium salt is_a: CHEBI:36093 ! inorganic chloride salt is_a: CHEBI:51234 ! magnesium halide [Term] id: CHEBI:6637 name: magnesium dihydroxide def: "A magnesium hydroxide that has formula H2MgO2." [] synonym: "[OH-].[OH-].[Mg++]" RELATED SMILES [ChEBI:] synonym: "H2MgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/Mg.2H2O/h;2*1H2/q+2;;/p-2/fMg.2HO/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTHJTEIRLNZDEV-TXWDWBBECF" RELATED InChIKey [ChEBI:] synonym: "Magnesia, [Milk of]" RELATED [KEGG COMPOUND:] synonym: "magnesium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "Magnesium hydroxide" RELATED [KEGG COMPOUND:] synonym: "magnesium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Magnesiumhydroxid" RELATED [ChEBI:] synonym: "Mg(OH)2" RELATED [IUPAC:] synonym: "milk of magnesia" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1309-42-8 "CAS Registry Number" xref: Gmelin:485572 "Gmelin Registry Number" xref: KEGG COMPOUND:1309-42-8 "CAS Registry Number" xref: KEGG COMPOUND:C07876 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1309-42-8 "CAS Registry Number" is_a: CHEBI:35149 ! magnesium hydroxide [Term] id: CHEBI:6650 name: malic acid def: "A 2-hydroxydicarboxylic acid that has formula C4H6O5." [] synonym: "2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Aepfelsaeure" RELATED [ChEBI:] synonym: "apple acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "H2mal" RELATED [IUPAC:] synonym: "hydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydroxysuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] synonym: "InChIKey=BJEPYKJPYRNKOW-HJYFZBQUCH" RELATED InChIKey [ChEBI:] synonym: "Malic acid" EXACT [KEGG COMPOUND:] synonym: "OC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:1723539 "Beilstein Registry Number" xref: ChemIDplus:617-48-1 "CAS Registry Number" xref: Gmelin:3325 "Gmelin Registry Number" xref: KEGG COMPOUND:617-48-1 "CAS Registry Number" xref: KEGG COMPOUND:C00711 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6915-15-7 "CAS Registry Number" is_a: CHEBI:50263 ! 2-hydroxydicarboxylic acid relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: is_conjugate_acid_of CHEBI:15595 ! malate(2-) [Term] id: CHEBI:6651 name: malathion def: "A carboxyalkyl phosphate that has formula C10H19O6PS2." [] synonym: "[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C10H19O6PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "carbophos" RELATED [NIST Chemistry WebBook:] synonym: "CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "diethyl (dimethoxyphosphinothioylthio)succinate" RELATED [ChemIDplus:] synonym: "diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JXSJBGJIGXNWCI-UHFFFAOYAK" RELATED InChIKey [ChEBI:] synonym: "Karbofos" RELATED [ChemIDplus:] synonym: "Malathion" EXACT [KEGG COMPOUND:] synonym: "Maldison" RELATED [NIST Chemistry WebBook:] synonym: "mercaptothion" RELATED [NIST Chemistry WebBook:] synonym: "O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl)" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl" RELATED [ChemIDplus:] synonym: "O,O-dimethyldithiophosphate diethylmercaptosuccinate" RELATED [ChemIDplus:] xref: ChemIDplus:121-75-5 "CAS Registry Number" xref: ChemIDplus:1804525 "Beilstein Registry Number" xref: KEGG COMPOUND:121-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C07497 "KEGG COMPOUND" xref: NIST Chemistry WebBook:121-75-5 "CAS Registry Number" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:36952 ! carboxyalkyl phosphate is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor relationship: has_role CHEBI:38706 ! pediculicide [Term] id: CHEBI:6673 name: malvalic acid def: "A cyclopropenic long-chain fatty acid found in cottonseed oil." [] synonym: "2-octyl-1-cyclopropene-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "7-(2-octylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,9-methylene-8Z-heptadecenoic acid" RELATED [LIPID MAPS:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC1=C(CCCCCCC(O)=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=HPSSZFFAYWBIPY-LILDFLRNCV" RELATED InChIKey [ChEBI:] synonym: "Malvalic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:503-05-9 "CAS Registry Number" xref: CiteXplore:13430715 "PubMed citation" xref: CiteXplore:5512548 "PubMed citation" xref: KEGG COMPOUND:503-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C08321 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01140002 "LIPID MAPS instance" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:23501 ! cyclopropenyl fatty acid [Term] id: CHEBI:6682 name: mangiferin alt_id: CHEBI:558337 alt_id: CHEBI:564505 alt_id: CHEBI:621541 synonym: "(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol" RELATED [ChEBI:] synonym: "2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEDDIBAIWPIIBD-ZJKJAXBQBF" RELATED InChIKey [ChEBI:] synonym: "Mangiferin" EXACT [KEGG COMPOUND:] xref: Beilstein:65853 "Beilstein Registry Number" xref: ChemIDplus:4773-96-0 "CAS Registry Number" xref: KEGG COMPOUND:4773-96-0 "CAS Registry Number" xref: KEGG COMPOUND:C10077 "KEGG COMPOUND" is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:51149 ! xanthones relationship: has_functional_parent CHEBI:37647 ! xanthone [Term] id: CHEBI:669 name: 1-phenylethanol alt_id: CHEBI:542861 def: "An aromatic alcohol that has formula C8H10O." [] synonym: "(1-Hydroxyethyl)benzene" RELATED [ChemIDplus:] synonym: "1-Phenethyl alcohol" RELATED [ChemIDplus:] synonym: "1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phenylethanol" EXACT [KEGG COMPOUND:] synonym: "alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Methylbenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "alpha-phenylethanol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WAPNOHKVXSQRPX-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Methylphenyl carbinol" RELATED [KEGG COMPOUND:] synonym: "Styrallyl alcohol" RELATED [ChemIDplus:] xref: Beilstein:1905149 "Beilstein Registry Number" xref: ChemIDplus:98-85-1 "CAS Registry Number" xref: Gmelin:2959 "Gmelin Registry Number" xref: KEGG COMPOUND:98-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C07112 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-85-1 "CAS Registry Number" is_a: CHEBI:33854 ! aromatic alcohol [Term] id: CHEBI:6695 name: (+)-marmesin alt_id: CHEBI:565568 alt_id: CHEBI:605058 alt_id: CHEBI:606099 def: "A marmesin that has formula C14H14O4." [] synonym: "(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" RELATED [NIST Chemistry WebBook:] synonym: "(S)-marmesin" RELATED [ChemIDplus:] synonym: "[H][C@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C14H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FWYSBEAFFPBAQU-LBPRGKRZBW" RELATED InChIKey [ChEBI:] synonym: "Marmesin" RELATED [KEGG COMPOUND:] synonym: "S-(+)-marmesin" RELATED [NIST Chemistry WebBook:] xref: Beilstein:85844 "Beilstein Registry Number" xref: ChemIDplus:13849-08-6 "CAS Registry Number" xref: KEGG COMPOUND:13849-08-6 "CAS Registry Number" xref: KEGG COMPOUND:C09276 "KEGG COMPOUND" xref: NIST Chemistry WebBook:13849-08-6 "CAS Registry Number" is_a: CHEBI:49080 ! marmesin relationship: is_enantiomer_of CHEBI:49083 ! (-)-marmesin [Term] id: CHEBI:670 name: 1-phenylethylamine alt_id: CHEBI:122324 def: "A phenylethylamine that has formula C8H11N." [] synonym: "1-amino-1-phenylethane" RELATED [ChemIDplus:] synonym: "1-phenethylamine" RELATED [ChemIDplus:] synonym: "1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phenylethylamine" EXACT [KEGG COMPOUND:] synonym: "alpha-aminoethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylbenzenemethanamine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Methylbenzylamine" RELATED [KEGG COMPOUND:] synonym: "alpha-Phenylethylamine" RELATED [KEGG COMPOUND:] synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RQEUFEKYXDPUSK-UHFFFAOYAS" RELATED InChIKey [ChEBI:] xref: Beilstein:636127 "Beilstein Registry Number" xref: ChemIDplus:618-36-0 "CAS Registry Number" xref: Gmelin:26723 "Gmelin Registry Number" xref: KEGG COMPOUND:618-36-0 "CAS Registry Number" xref: KEGG COMPOUND:98-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C02455 "KEGG COMPOUND" xref: NIST Chemistry WebBook:98-84-0 "CAS Registry Number" is_a: CHEBI:50048 ! phenylethylamine [Term] id: CHEBI:6704 name: mebendazole alt_id: CHEBI:129637 def: "A benzimidazole that has formula C16H13N3O3." [] synonym: "(5-benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "C16H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/f/h17,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=OPXLLQIJSORQAM-FQFUPTBWCI" RELATED InChIKey [ChEBI:] synonym: "MBDZ" RELATED [ChemIDplus:] synonym: "Mebendazole" EXACT [KEGG COMPOUND:] synonym: "methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vermox" RELATED [ChemIDplus:] xref: Beilstein:759809 "Beilstein Registry Number" xref: ChemIDplus:31431-39-7 "CAS Registry Number" xref: KEGG DRUG:D00368 "KEGG DRUG" is_a: CHEBI:22715 ! benzimidazoles relationship: has_parent_hydride CHEBI:41275 ! 1H-benzimidazole relationship: has_role CHEBI:35444 ! antinematodal drug [Term] id: CHEBI:6714 name: (+)-medicarpin alt_id: CHEBI:522935 def: "A medicarpin that has formula C16H14O4." [] synonym: "(6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-9-methoxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc4cc(OC)ccc24" RELATED SMILES [ChEBI:] synonym: "C16H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NSRJSISNDPOJOP-CZUORRHYBE" RELATED InChIKey [ChEBI:] synonym: "Medicarpin" RELATED [KEGG COMPOUND:] xref: Beilstein:5288261 "Beilstein Registry Number" xref: KEGG COMPOUND:33983-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C01729 "KEGG COMPOUND" is_a: CHEBI:16114 ! medicarpin relationship: is_enantiomer_of CHEBI:100 ! (-)-medicarpin [Term] id: CHEBI:6715 name: medroxyprogesterone alt_id: CHEBI:428173 def: "A 20-oxo steroid that has formula C22H32O3." [] synonym: "(6alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "17-Hydroxy-6alpha-methylprogesterone" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxy-6alpha-methylprogesterone" RELATED [ChemIDplus:] synonym: "6alpha-Methyl-17alpha-hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C22H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FRQMUZJSZHZSGN-HBNHAYAOBM" RELATED InChIKey [ChEBI:] synonym: "medroxiprogesterona" RELATED INN [ChemIDplus:] synonym: "Medroxyprogesteron" RELATED [ChemIDplus:] synonym: "medroxyprogesterone" RELATED INN [ChEBI:] synonym: "medroxyprogesterone" RELATED INN [ChemIDplus:] synonym: "medroxyprogesteronum" RELATED INN [ChemIDplus:] xref: Beilstein:2510965 "Beilstein Registry Number" xref: ChemIDplus:520-85-4 "CAS Registry Number" xref: DrugBank:DB00603 "DrugBank" xref: KEGG COMPOUND:C07119 "KEGG COMPOUND" xref: Patent:GB866381 "Patent" xref: Patent:US3043832 "Patent" xref: Patent:US3061616 "Patent" xref: Patent:US3377364 "Patent" is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50745 ! progestogen [Term] id: CHEBI:6716 name: medroxyprogesterone acetate alt_id: CHEBI:134608 def: "A steroid ester that has formula C24H34O4." [] synonym: "(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "(6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-Acetoxy-6alpha-methylprogesterone" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxy-6alpha-methylprogesterone acetate" RELATED [ChemIDplus:] synonym: "6-alpha-Methyl-17-alpha-acetoxyprogesterone" RELATED [KEGG COMPOUND:] synonym: "6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate" RELATED [KEGG COMPOUND:] synonym: "6alpha-Methyl-17-acetoxy progesterone" RELATED [ChemIDplus:] synonym: "6alpha-Methyl-17alpha-hydroxyprogesterone acetate" RELATED [ChemIDplus:] synonym: "6alpha-Methyl-4-pregnene-3,20-dion-17alpha-ol acetate" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(OC(C)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C24H34O4" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PSGAAPLEWMOORI-PEINSRQWBX" RELATED InChIKey [ChEBI:] synonym: "Medroxyacetate progesterone" RELATED [ChemIDplus:] synonym: "Medroxyprogesterone 17-acetate" RELATED [ChemIDplus:] synonym: "Medroxyprogesterone acetate" EXACT [KEGG COMPOUND:] synonym: "Methylacetoxyprogesterone" RELATED [ChemIDplus:] synonym: "Metigestrona" RELATED [ChemIDplus:] xref: Beilstein:2066112 "Beilstein Registry Number" xref: ChemIDplus:71-58-9 "CAS Registry Number" xref: DrugBank:DB00603 "DrugBank" xref: KEGG COMPOUND:C08150 "KEGG COMPOUND" xref: KEGG DRUG:D00951 "KEGG DRUG" is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:6715 ! medroxyprogesterone [Term] id: CHEBI:6722 name: megestrol def: "A 17alpha-hydroxy steroid that has formula C22H30O3." [] synonym: "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "17-hydroxypregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "C22H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JBVNBBXAMBZTMQ-CEGNMAFCBY" RELATED InChIKey [ChEBI:] synonym: "Megestrol" EXACT [KEGG COMPOUND:] synonym: "megestrol" RELATED INN [ChEBI:] synonym: "megestrolum" RELATED INN [ChEBI:] xref: Beilstein:3164843 "Beilstein Registry Number" xref: ChemIDplus:3562-63-8 "CAS Registry Number" xref: DrugBank:DB00351 "DrugBank" xref: KEGG COMPOUND:C07120 "KEGG COMPOUND" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50745 ! progestogen relationship: has_role CHEBI:50779 ! appetite enhancer [Term] id: CHEBI:6723 name: megestrol acetate def: "A steroid ester that has formula C24H32O4." [] synonym: "17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate" RELATED [ChemIDplus:] synonym: "17alpha-Acetoxy-6-dehydro-6-methylprogesterone" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate" RELATED [ChemIDplus:] synonym: "3,20-dioxopregna-4,6-dien-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Dehydro-6-methyl-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:] synonym: "6-Methyl-17alpha-acetoxypregna-4,6-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "6-Methyl-17alpha-hydroxy-delta(sup 6)-progesterone acetate" RELATED [ChemIDplus:] synonym: "6-Methyl-6-dehydro-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:] synonym: "6-Methyl-delta(sup 4,6)-pregnadien-17alpha-ol-3,20-dione acetate" RELATED [ChemIDplus:] synonym: "6-Methyl-delta(sup 6)-dehydro-17alpha-acetoxyprogesterone" RELATED [ChemIDplus:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3(OC(C)=O)C(C)=O)[C@]1([H])C=CC4=CC(=O)CC[C@]24C" RELATED SMILES [ChEBI:] synonym: "C24H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URXWVWVPMJSAJD-KOORYGTMBS" RELATED InChIKey [ChEBI:] synonym: "Maygace" RELATED BRAND_NAME [DrugBank:] synonym: "Megace" RELATED BRAND_NAME [DrugBank:] synonym: "Megestat" RELATED BRAND_NAME [DrugBank:] synonym: "Megestil" RELATED BRAND_NAME [DrugBank:] synonym: "Megestin" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:1917291 "Beilstein Registry Number" xref: ChemIDplus:595-33-5 "CAS Registry Number" xref: DrugBank:DB00351 "DrugBank" xref: KEGG COMPOUND:C08151 "KEGG COMPOUND" xref: KEGG DRUG:D00952 "KEGG DRUG" xref: Patent:GB870286 "Patent" xref: Patent:US2891079 "Patent" xref: Patent:US3356573 "Patent" xref: Patent:US3400137 "Patent" is_a: CHEBI:47880 ! steroid ester relationship: has_functional_parent CHEBI:6722 ! megestrol [Term] id: CHEBI:6731 name: melezitose alt_id: CHEBI:469499 def: "A trisaccharide that has formula C18H32O16." [] synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QWIZNVHXZXRPDR-WSCXOGSTBR" RELATED InChIKey [ChEBI:] synonym: "Melezitose" EXACT [KEGG COMPOUND:] synonym: "Melizitose" RELATED [ChemIDplus:] synonym: "O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:597-12-6 "CAS Registry Number" xref: KEGG COMPOUND:C08243 "KEGG COMPOUND" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:6746 name: menadiol def: "A naphthalene-1,4-diol having a methyl substituent at the 2-position." [] synonym: "2-Methyl-1,4-naphthohydroquinone" RELATED [ChemIDplus:] synonym: "2-Methyl-1,4-naphthoquinol" RELATED [ChemIDplus:] synonym: "2-Methylhydronaphthoquinone" RELATED [ChemIDplus:] synonym: "2-Methylnaphthalene-1,4-diol" RELATED [ChemIDplus:] synonym: "2-methylnaphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "Dihydrovitamin K3" RELATED [ChemIDplus:] synonym: "InChI=1/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZJTLZYDQJHKRMQ-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Methylnaphthohydroquinone" RELATED [ChemIDplus:] synonym: "Reduced menadione" RELATED [ChemIDplus:] synonym: "Reduced vitamin K3" RELATED [ChemIDplus:] synonym: "Vitamin K3H2" RELATED [ChemIDplus:] xref: Beilstein:1638194 "Beilstein Registry Number" xref: ChemIDplus:481-85-6 "CAS Registry Number" xref: KEGG COMPOUND:481-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C07126 "KEGG COMPOUND" xref: KEGG DRUG:481-85-6 "CAS Registry Number" xref: KEGG DRUG:D08175 "KEGG DRUG" is_a: CHEBI:23783 ! naphthalenediols is_a: CHEBI:25324 ! methylnaphthalenes relationship: has_functional_parent CHEBI:34063 ! naphthalene-1,4-diol [Term] id: CHEBI:6750 name: (+)-menthofuran def: "A menthofuran that has formula C10H14O." [] synonym: "(+)-3,9-epoxy-p-mentha-3,8-diene" RELATED [ChemIDplus:] synonym: "(6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCc2c(C)coc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGWKXXYGDYYFJU-SSDOTTSWBG" RELATED InChIKey [ChEBI:] synonym: "Menthofuran" RELATED [KEGG COMPOUND:] xref: Beilstein:6053324 "Beilstein Registry Number" xref: ChemIDplus:17957-94-7 "CAS Registry Number" xref: KEGG COMPOUND:494-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C09868 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102090020 "LIPID MAPS instance" is_a: CHEBI:50542 ! menthofuran relationship: is_enantiomer_of CHEBI:50544 ! (-)-menthofuran [Term] id: CHEBI:6755 name: mephentermine is_a: CHEBI:35338 ! amphetamines [Term] id: CHEBI:6756 name: mephentermine sulfate is_a: CHEBI:38015 ! alkylammonium sulfate relationship: has_functional_parent CHEBI:6755 ! mephentermine [Term] id: CHEBI:6758 name: mephobarbital alt_id: CHEBI:165567 def: "Barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups." [] synonym: "1-methylphenobarbital" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-Ethyl-1-methyl-5-phenyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "5-ethyl-1-methyl-5-phenylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-1-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=ALARQZQTBTVLJV-YHMJCDSICC" RELATED InChIKey [ChEBI:] synonym: "Mebaral" RELATED [ChemIDplus:] synonym: "Mephobarbital" EXACT [KEGG COMPOUND:] synonym: "Mephobarbitone" RELATED [ChemIDplus:] synonym: "N-methylphenobarbital" RELATED [NIST Chemistry WebBook:] xref: Beilstein:256144 "Beilstein Registry Number" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:6094812 "PubMed citation" xref: ChemIDplus:115-38-8 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:282754 "Gmelin Registry Number" xref: KEGG COMPOUND:115-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C07829 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-38-8 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:6759 name: mepivacaine alt_id: CHEBI:247981 def: "A piperidinecarboxamide-based local amide anaesthetic (amide caine) in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond." [] synonym: "(+-)-1-Methyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "1-methyl-2',6'-pipecoloxylidide" RELATED [NIST Chemistry WebBook:] synonym: "C15H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Carbocaine" RELATED [NIST Chemistry WebBook:] synonym: "CN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "DL-Mepivacaine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=INWLQCZOYSRPNW-WYUMXYHSCD" RELATED InChIKey [ChEBI:] synonym: "mepivacaina" RELATED INN [ChemIDplus:] synonym: "mepivacaine" RELATED INN [ChemIDplus:] synonym: "mepivacainum" RELATED INN [ChemIDplus:] synonym: "N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide" RELATED [ChemIDplus:] xref: Beilstein:211230 "Beilstein Registry Number" xref: ChemIDplus:96-88-8 "CAS Registry Number" xref: CiteXplore:9013953 "PubMed citation" xref: CiteXplore:9989796 "PubMed citation" xref: DrugBank:DB00961 "DrugBank" xref: KEGG COMPOUND:96-88-8 "CAS Registry Number" xref: KEGG COMPOUND:C07528 "KEGG COMPOUND" xref: KEGG DRUG:D08181 "KEGG DRUG" xref: NIST Chemistry WebBook:96-88-8 "CAS Registry Number" is_a: CHEBI:48592 ! piperidinecarboxamide relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:6760 name: mepivacaine hydrochloride def: "The hydrochloride salt of mepivacaine. It is used as a local anaesthetic." [] synonym: "(+-)-1-methyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [ChemIDplus:] synonym: "(1-methyl-DL-piperidine-2-carboxylic acid)-2,6-dimethylanilide hydrochloride" RELATED [ChemIDplus:] synonym: "1-methyl-2',6'-pipecoloxylidide hydrochloride" RELATED [ChemIDplus:] synonym: "1-methyl-2',6'-pipecoloxylidide monohydrochloride" RELATED [ChemIDplus:] synonym: "C15H23ClN2O" RELATED FORMULA [ChEBI:] synonym: "Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H/f/h16H;" RELATED InChI [ChEBI:] synonym: "InChIKey=RETIMRUQNCDCQB-GNJHDPNZCY" RELATED InChIKey [ChEBI:] synonym: "mepivacaine HCl" RELATED [ChemIDplus:] synonym: "N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3734352 "Beilstein Registry Number" xref: ChemIDplus:1722-62-9 "CAS Registry Number" xref: DrugBank:DB00961 "DrugBank" xref: KEGG DRUG:D00738 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:48592 ! piperidinecarboxamide relationship: has_functional_parent CHEBI:6759 ! mepivacaine relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:6762 name: mepyramine alt_id: CHEBI:110661 def: "An ethylenediamine derivative that has formula C17H23N3O." [] synonym: "C17H23N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YECBIJXISLIIDS-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Mepyramine" EXACT [KEGG COMPOUND:] synonym: "N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(p-methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "pyranisamine" RELATED [ChemIDplus:] synonym: "Pyrilamine" RELATED [KEGG COMPOUND:] xref: Beilstein:269019 "Beilstein Registry Number" xref: ChemIDplus:91-84-9 "CAS Registry Number" xref: Gmelin:877512 "Gmelin Registry Number" xref: KEGG COMPOUND:91-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C11798 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-84-9 "CAS Registry Number" is_a: CHEBI:31577 ! ethylenediamine derivatives relationship: has_role CHEBI:37955 ! H1-receptor antagonist [Term] id: CHEBI:6770 name: meropenem trihydrate def: "A hydrate that has formula C17H25N3O5S.3H2O." [] synonym: "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid--water (1:3)" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C17H25N3O5S.3H2O" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1/f/h24H;;;" RELATED InChI [ChEBI:] synonym: "InChIKey=CTUAQTBUVLKNDJ-AMZVOGSJDL" RELATED InChIKey [ChEBI:] synonym: "Meronem" RELATED INN [DrugBank:] synonym: "Merrem" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:119478-56-7 "CAS Registry Number" xref: DrugBank:DB00760 "DrugBank" xref: KEGG DRUG:D02222 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:43968 ! meropenem relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:6775 name: mesalamine alt_id: CHEBI:133202 def: "An aromatic amine that has formula C7H7NO3." [] synonym: "3-carboxy-4-hydroxyaniline" RELATED [ChEBI:] synonym: "5-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Aminosalicylic acid" RELATED [ChemIDplus:] synonym: "5-ASA" RELATED [ChemIDplus:] synonym: "Asacol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Asacolitin" RELATED BRAND_NAME [DrugBank:] synonym: "C7H7NO3" RELATED FORMULA [KEGG DRUG:] synonym: "Canasa" RELATED BRAND_NAME [DrugBank:] synonym: "Claversal" RELATED BRAND_NAME [DrugBank:] synonym: "Fisalamine" RELATED BRAND_NAME [DrugBank:] synonym: "Iialda" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] synonym: "InChIKey=KBOPZPXVLCULAV-KZFATGLACE" RELATED InChIKey [ChEBI:] synonym: "Lixacol" RELATED BRAND_NAME [DrugBank:] synonym: "m-Aminosalicylic acid" RELATED [ChemIDplus:] synonym: "Mesalazina" RELATED [ChemIDplus:] synonym: "Mesalazine" RELATED [KEGG DRUG:] synonym: "mesalazine" RELATED INN [DrugBank:] synonym: "Mesalazinum" RELATED [ChemIDplus:] synonym: "Mesasal" RELATED BRAND_NAME [DrugBank:] synonym: "Nc1ccc(O)c(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "p-Aminosalicylsaeure" RELATED [ChEBI:] synonym: "Pentasa" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Rowasa" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Salofalk" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:2090421 "Beilstein Registry Number" xref: DrugBank:DB00244 "DrugBank" xref: KEGG DRUG:D00377 "KEGG DRUG" is_a: CHEBI:33860 ! aromatic amine relationship: has_functional_parent CHEBI:16914 ! salicylic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: is_conjugate_acid_of CHEBI:20551 ! 5-aminosalicylate [Term] id: CHEBI:6784 name: mestranol def: "A 17beta-hydroxy steroid that has formula C21H26O2." [] synonym: "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene" RELATED [NIST Chemistry WebBook:] synonym: "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene" RELATED [NIST Chemistry WebBook:] synonym: "17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol" RELATED [ChEBI:] synonym: "3-Methoxy-17alpha-ethynylestradiol" RELATED [NIST Chemistry WebBook:] synonym: "3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc4cc(OC)ccc24" RELATED SMILES [ChEBI:] synonym: "C21H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ethynylestradiol 3-methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IMSSROKUHAOUJS-MJCUULBUBS" RELATED InChIKey [ChEBI:] synonym: "Mestranol" EXACT [KEGG COMPOUND:] synonym: "mestranol" RELATED INN [KEGG DRUG:] synonym: "mestranolum" RELATED INN [ChemIDplus:] xref: Beilstein:2625905 "Beilstein Registry Number" xref: ChemIDplus:72-33-3 "CAS Registry Number" xref: DrugBank:DB01357 "DrugBank" xref: KEGG COMPOUND:72-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C07618 "KEGG COMPOUND" xref: KEGG DRUG:D00575 "KEGG DRUG" xref: Patent:US2666769 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:6792 name: metaproterenol is_a: CHEBI:25990 ! phenylethanolamines [Term] id: CHEBI:6793 name: metaproterenol sulfate is_a: CHEBI:38016 ! ethanolamine sulfate salt relationship: has_functional_parent CHEBI:6792 ! metaproterenol [Term] id: CHEBI:6794 name: metaraminol def: "A phenylethanolamine that has formula C9H13NO2." [] synonym: "(-)-Erythro-metaraminol" RELATED [ChemIDplus:] synonym: "1-(m-Hydroxyphenyl)-2-amino-1-propanol" RELATED [ChemIDplus:] synonym: "1-Metaraminol" RELATED [ChemIDplus:] synonym: "2-Amino-1-(m-hydroxyphenyl)-1-propanol" RELATED [ChemIDplus:] synonym: "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyphenylisopropanolamine" RELATED [ChemIDplus:] synonym: "alpha-(1-Aminoethyl)-3-hydroxybenzenemethanol" RELATED [ChemIDplus:] synonym: "alpha-(m-Hydroxyphenyl)-beta-aminopropanol" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "Hydroxynorephedrine" RELATED [DrugBank:] synonym: "InChI=1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WXFIGDLSSYIKKV-RCOVLWMOBW" RELATED InChIKey [ChEBI:] synonym: "L-Metaraminol" RELATED [DrugBank:] synonym: "M-Hydroxy Norephedrine" RELATED [ChEBI:] synonym: "M-Hydroxyphenylpropanolamine" RELATED [DrugBank:] synonym: "m-Hydroxypropadrine" RELATED [ChemIDplus:] synonym: "metaraminol" RELATED INN [ChEBI:] synonym: "Metaraminol" EXACT [KEGG COMPOUND:] synonym: "metaraminol" RELATED INN [ChemIDplus:] synonym: "metaraminolum" RELATED INN [ChemIDplus:] xref: Beilstein:3198820 "Beilstein Registry Number" xref: ChemIDplus:54-49-9 "CAS Registry Number" xref: DrugBank:DB00610 "DrugBank" xref: KEGG COMPOUND:C07146 "KEGG COMPOUND" xref: Patent:CH162367 "Patent" xref: Patent:GB353361 "Patent" xref: Patent:GB396951 "Patent" xref: Patent:US1948162 "Patent" xref: Patent:US1951302 "Patent" xref: Patent:US1995709 "Patent" is_a: CHEBI:25990 ! phenylethanolamines relationship: has_role CHEBI:35569 ! alpha-adrenergic agonist [Term] id: CHEBI:6795 name: metaraminol bitartrate def: "A tartrate that has formula C9H13NO2.C4H6O6." [] synonym: "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol dihydrogen (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[C@H](N)[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "C9H13NO2.C4H6O6" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1/fC9H13NO2.C4H4O6.2H/q;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=VENXSELNXQXCNT-OVNSZXQMDX" RELATED InChIKey [ChEBI:] xref: ChemIDplus:33402-03-8 "CAS Registry Number" xref: DrugBank:DB00610 "DrugBank" xref: KEGG DRUG:33402-03-8 "CAS Registry Number" xref: KEGG DRUG:D01019 "KEGG DRUG" is_a: CHEBI:50562 ! tartrate [Term] id: CHEBI:6799 name: metazocine is_a: CHEBI:39307 ! benzazocine [Term] id: CHEBI:6801 name: metformin alt_id: CHEBI:469464 def: "A guanidine that has formula C4H11N5." [] synonym: "1,1-Dimethylbiguanide" RELATED [ChemIDplus:] synonym: "C4H11N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=N)NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/f/h5,7-8H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XZWYZXLIPXDOLR-WXQAPKLBCT" RELATED InChIKey [ChEBI:] synonym: "Metformin" EXACT [KEGG COMPOUND:] synonym: "N,N-dimethylimidodicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:657-24-9 "CAS Registry Number" xref: KEGG COMPOUND:657-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C07151 "KEGG COMPOUND" is_a: CHEBI:24436 ! guanidines relationship: has_functional_parent CHEBI:3095 ! biguanide relationship: has_role CHEBI:35526 ! hypoglycemic drug [Term] id: CHEBI:6804 name: methacholine alt_id: CHEBI:199320 def: "Charged quarternary amine. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis." [] synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-beta-methylcholine" RELATED [KEGG COMPOUND:] synonym: "Acetylmethylcholine" RELATED [ChemIDplus:] synonym: "C8H18NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZWOPGCLSHLLPA-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "MCh" RELATED [ChEBI:] synonym: "Methacholine" EXACT [KEGG COMPOUND:] xref: Beilstein:1769932 "Beilstein Registry Number" xref: ChemIDplus:55-92-5 "CAS Registry Number" xref: CiteXplore:18775882 "PubMed citation" xref: KEGG COMPOUND:55-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C07471 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:38325 ! muscarinic agonist relationship: has_role CHEBI:50141 ! bronchoconstrictor agent relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:6807 name: methadone alt_id: CHEBI:127576 synonym: "(+-)-methadone" RELATED [ChemIDplus:] synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Dimethylamino-4,4-diphenyl-3-heptanone" RELATED [NIST Chemistry WebBook:] synonym: "CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "dl-Methadone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=USSIQXCVUWKGNF-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "methadone" RELATED INN [ChemIDplus:] synonym: "methadonum" RELATED INN [ChemIDplus:] xref: Beilstein:3213669 "Beilstein Registry Number" xref: ChemIDplus:76-99-3 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine relationship: has_functional_parent CHEBI:50139 ! heptan-3-one relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50136 ! mu-opioid agonist [Term] id: CHEBI:6809 name: methamphetamine def: "An amphetamine that has formula C10H15N." [] synonym: "(+)-(S)-N-alpha-dimethylphenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(alphaS)-N,alpha-dimethylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "(S)-N,alpha-dimethylbenzeneethanamine" RELATED [ChemIDplus:] synonym: "C10H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "d-1-phenyl-2-methylaminopropane" RELATED [ChemIDplus:] synonym: "d-deoxyephedrine" RELATED [ChemIDplus:] synonym: "d-desoxyephedrine" RELATED [ChemIDplus:] synonym: "d-N-methylamphetamine" RELATED [ChemIDplus:] synonym: "d-phenylisopropylmethylamine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYWUZJCMWCOHBA-VIFPVBQEBN" RELATED InChIKey [ChEBI:] synonym: "Methamphetamine" EXACT [KEGG COMPOUND:] synonym: "methyl-beta-phenylisopropylamine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2207147 "Beilstein Registry Number" xref: ChemIDplus:537-46-2 "CAS Registry Number" xref: KEGG COMPOUND:537-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C07164 "KEGG COMPOUND" xref: NIST Chemistry WebBook:537-46-2 "CAS Registry Number" is_a: CHEBI:35338 ! amphetamines relationship: has_functional_parent CHEBI:4469 ! (S)-amphetamine [Term] id: CHEBI:681569 name: clofarabine def: "A purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia." [] synonym: "(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol" RELATED [DrugBank:] synonym: "2-chloro-9-(2'-deoxy-2'-fluoro-beta-D-arabinofuranosyl)adenine" RELATED [ChEBI:] synonym: "2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine" RELATED [ChemIDplus:] synonym: "C10H11ClFN5O3" RELATED FORMULA [ChEBI:] synonym: "CAFdA" RELATED [ChEBI:] synonym: "Cl-F-Ara-A" RELATED [ChEBI:] synonym: "clofarabina" RELATED INN [ChEBI:] synonym: "clofarabine" RELATED INN [KEGG DRUG:] synonym: "clofarabine" EXACT [ChEMBL:] synonym: "clofarabinum" RELATED INN [ChEBI:] synonym: "InChI=1/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1/f/h13H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WDDPHFBMKLOVOX-BOQOXVQBDV" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F" RELATED SMILES [ChEBI:] xref: Beilstein:4882539 "Beilstein Registry Number" xref: ChEMBL:19929004 "PubMed citation" xref: ChemIDplus:123318-82-1 "CAS Registry Number" xref: DrugBank:DB00631 "DrugBank" xref: KEGG DRUG:123318-82-1 "CAS Registry Number" xref: KEGG DRUG:D03546 "KEGG DRUG" is_a: CHEBI:22260 ! adenosines is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:681850 name: conivaptan def: "The amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH)." [] synonym: "4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide" RELATED [ChemIDplus:] synonym: "C32H26N4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1" RELATED SMILES [ChEBI:] synonym: "Conivaptan" EXACT [ChEMBL:] synonym: "conivaptan" RELATED INN [ChemIDplus:] synonym: "InChI=1/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)/f/h34-35H" RELATED InChI [ChEBI:] synonym: "InChIKey=IKENVDNFQMCRTR-YNDYHMGXCR" RELATED InChIKey [ChEBI:] synonym: "N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:8658375 "Beilstein Registry Number" xref: ChEMBL:20070106 "PubMed citation" xref: ChemIDplus:210101-16-9 "CAS Registry Number" xref: DrugBank:DB00872 "DrugBank" xref: KEGG DRUG:210101-16-9 "CAS Registry Number" xref: KEGG DRUG:D07748 "KEGG DRUG" is_a: CHEBI:35676 ! benzazepine relationship: has_role CHEBI:59680 ! vasopressin receptor antagonist [Term] id: CHEBI:6820 name: methapyrilene def: "An ethylenediamine derivative that has formula C14H19N3S." [] synonym: "2-[[2-(dimethylamino)ethyl]-2-thenylamino]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "C14H19N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCN(Cc1cccs1)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "Histadyl" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HNJJXZKZRAWDPF-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Lullamin" RELATED [NIST Chemistry WebBook:] synonym: "Methapyrilene" EXACT [KEGG COMPOUND:] synonym: "methypyrilene" RELATED [ChEBI:] synonym: "N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine" RELATED [IUPAC:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(alpha-pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "Pyrathyn" RELATED [ChemIDplus:] synonym: "thenylpyramine" RELATED [ChemIDplus:] xref: Beilstein:220729 "Beilstein Registry Number" xref: ChemIDplus:91-80-5 "CAS Registry Number" xref: KEGG COMPOUND:91-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C11114 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-80-5 "CAS Registry Number" is_a: CHEBI:31577 ! ethylenediamine derivatives relationship: has_role CHEBI:37955 ! H1-receptor antagonist [Term] id: CHEBI:6824 name: hexamethylenetetramine def: "A polycyclic cage that has formula C6H12N4." [] synonym: "1,3,5,7-tetraazaadamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "C1N2CN3CN1CN(C2)C3" RELATED SMILES [ChEBI:] synonym: "C6H12N4" RELATED FORMULA [KEGG DRUG:] synonym: "hexamethylenamine" RELATED [ChemIDplus:] synonym: "hexamethylene tetramine" RELATED [ChemIDplus:] synonym: "hexamethylenetetramine" EXACT [NIST Chemistry WebBook:] synonym: "Hexamethylentetramin" RELATED [NIST Chemistry WebBook:] synonym: "hexamethylentetraminum" RELATED [ChemIDplus:] synonym: "hexamine" RELATED [ChemIDplus:] synonym: "hexaminum" RELATED [ChemIDplus:] synonym: "HMT" RELATED [NIST Chemistry WebBook:] synonym: "HMTA" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VKYKSIONXSXAKP-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "metenamina" RELATED INN [ChemIDplus:] synonym: "methenamine" RELATED INN [ChemIDplus:] synonym: "methenamine" RELATED INN [ChEBI:] synonym: "methenaminum" RELATED INN [ChemIDplus:] synonym: "Uritone" RELATED BRAND_NAME [ChemIDplus:] synonym: "Urotropin" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:2018 "Beilstein Registry Number" xref: ChemIDplus:100-97-0 "CAS Registry Number" xref: Gmelin:26964 "Gmelin Registry Number" xref: KEGG DRUG:D00393 "KEGG DRUG" xref: NIST Chemistry WebBook:100-97-0 "CAS Registry Number" xref: Patent:US2762799 "Patent" xref: Patent:US2762800 "Patent" is_a: CHEBI:33640 ! polycyclic cage relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:6827 name: methicillin def: "A penicillin compound having a (6R)-2,6-dimethoxybenzamido substituent." [] synonym: "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-(2,6-dimethoxybenzamido)penicillanic acid" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C17H20N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1/f/h18,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=RJQXTJLFIWVMTO-GIVDZMQGDW" RELATED InChIKey [ChEBI:] synonym: "Methicillin" EXACT [KEGG COMPOUND:] synonym: "meticilina" RELATED INN [ChemIDplus:] synonym: "meticillin" RELATED INN [ChemIDplus:] synonym: "meticilline" RELATED INN [ChemIDplus:] synonym: "meticillinum" RELATED INN [ChemIDplus:] xref: Beilstein:966227 "Beilstein Registry Number" xref: ChemIDplus:61-32-5 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: DrugBank:DB01603 "DrugBank" xref: KEGG COMPOUND:61-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C07177 "KEGG COMPOUND" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52064 ! methicillin(1-) [Term] id: CHEBI:6835 name: methomyl def: "A carbamate ester that has formula C5H10N2O2S." [] synonym: "1-(Methylthio)acetaldehyde O-methylcarbamoyloxime" RELATED [ChemIDplus:] synonym: "1-(Methylthio)ethylideneamino methylcarbamate" RELATED [ChemIDplus:] synonym: "C5H10N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)ON=C(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UHXUZOCRWCRNSJ-BRMMOCHJCG" RELATED InChIKey [ChEBI:] synonym: "Lannate" RELATED [ChemIDplus:] synonym: "Methomyl" EXACT [KEGG COMPOUND:] synonym: "Methomyl lannate" RELATED [NIST Chemistry WebBook:] synonym: "methyl N-(methylcarbamoyloxy)ethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(((methylamino)carbonyl)oxy)ethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "S-Methyl N-(methylcarbamoyloxy)thioacetimidate" RELATED [ChemIDplus:] xref: Beilstein:2042050 "Beilstein Registry Number" xref: ChemIDplus:16752-77-5 "CAS Registry Number" xref: KEGG COMPOUND:16752-77-5 "CAS Registry Number" xref: KEGG COMPOUND:C11196 "KEGG COMPOUND" xref: NIST Chemistry WebBook:16752-77-5 "CAS Registry Number" is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38534 ! 1-(methylsulfanyl)acetaldoxime relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:6838 name: methotrimeprazine def: "A phenothiazine that has formula C19H24N2OS." [] synonym: "(-)-(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine" RELATED [ChemIDplus:] synonym: "(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine" RELATED [ChemIDplus:] synonym: "(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methoxytrimeprazine" RELATED [ChemIDplus:] synonym: "C19H24N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VRQVVMDWGGWHTJ-CQSZACIVBE" RELATED InChIKey [ChEBI:] synonym: "levomepromazina" RELATED INN [ChEBI:] synonym: "levomepromazine" RELATED INN [WHO MedNet:] synonym: "levomepromazine" RELATED INN [ChEBI:] synonym: "Levomepromazine" RELATED [KEGG COMPOUND:] synonym: "levomepromazinum" RELATED INN [ChEBI:] synonym: "Methotrimeprazine" EXACT [KEGG COMPOUND:] xref: Beilstein:92434 "Beilstein Registry Number" xref: ChemIDplus:60-99-1 "CAS Registry Number" xref: DrugBank:DB01403 "DrugBank" xref: KEGG COMPOUND:C07192 "KEGG COMPOUND" xref: KEGG DRUG:D06474 "KEGG DRUG" xref: Patent:US2837518 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48873 ! cholinergic antagonist [Term] id: CHEBI:6842 name: methoxychlor alt_id: CHEBI:428167 def: "An organochlorine insecticide that has formula C16H15Cl3O2." [] synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,1-trichloro-2,2-bis(p-anisyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-di(4-methoxyphenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "2,2-bis(p-anisyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-bis(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-di(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "C16H15Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "dimethoxy-DDT" RELATED [ChemIDplus:] synonym: "InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IAKOZHOLGAGEJT-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "methoxy-DDT" RELATED [ChemIDplus:] synonym: "Methoxychlor" EXACT [KEGG COMPOUND:] synonym: "p,p'-methoxychlor" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:2057367 "Beilstein Registry Number" xref: ChemIDplus:72-43-5 "CAS Registry Number" xref: Gmelin:513417 "Gmelin Registry Number" xref: KEGG COMPOUND:72-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C11043 "KEGG COMPOUND" xref: NIST Chemistry WebBook:72-43-5 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide relationship: has_functional_parent CHEBI:39161 ! 1,1,1-trichloro-2,2-diphenylethane [Term] id: CHEBI:6854 name: allyl methyl disulfide def: "An organic disulfide that has formula C4H8S2." [] synonym: "3-(methyldisulfanyl)-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "3-(methyldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(methyldithio)prop-1-ene" RELATED [ChEBI:] synonym: "4,5-dithia-1-hexene" RELATED [NIST Chemistry WebBook:] synonym: "Allyl methyl disulfide" EXACT [KEGG COMPOUND:] synonym: "allyl methyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSSCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "methyl 2-propenyl disulfide" RELATED [ChemIDplus:] synonym: "Methyl allyl disulfide" RELATED [KEGG COMPOUND:] synonym: "methylallyl disulphide" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2070522 "Beilstein Registry Number" xref: ChemIDplus:2179-58-0 "CAS Registry Number" xref: KEGG COMPOUND:2179-58-0 "CAS Registry Number" xref: KEGG COMPOUND:C08383 "KEGG COMPOUND" xref: NIST Chemistry WebBook:2179-58-0 "CAS Registry Number" is_a: CHEBI:35489 ! organic disulfide [Term] id: CHEBI:6872 name: methylene blue alt_id: CHEBI:531806 def: "An organic chloride salt that has formula C16H18N3S.Cl." [] synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "azul de metileno" RELATED [ChEBI:] synonym: "Basic Blue 9" RELATED [ChemIDplus:] synonym: "bleu de methylene" RELATED [ChemIDplus:] synonym: "C16H18N3S.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "chlorure de methylthioninium" RELATED INN [ChemIDplus:] synonym: "cloruro de metiltioninio" RELATED INN [ChemIDplus:] synonym: "InChI=1/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1/fC16H18N3S.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXKWCBBOMKCUKX-UZXDRTCCCS" RELATED InChIKey [ChEBI:] synonym: "Methylenblau" RELATED [ChemIDplus:] synonym: "Methylene blue" EXACT [KEGG COMPOUND:] synonym: "Methylene Blue anhydrous" RELATED [ChemIDplus:] synonym: "methylthioninii chloridum" RELATED INN [ChemIDplus:] synonym: "methylthioninium chloride" RELATED [ChemIDplus:] xref: Beilstein:3599847 "Beilstein Registry Number" xref: ChemIDplus:61-73-4 "CAS Registry Number" xref: KEGG COMPOUND:61-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C00220 "KEGG COMPOUND" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:43830 ! 3,7-bis(dimethylamino)phenothiazin-5-ium relationship: has_role CHEBI:38623 ! monoamine oxidase inhibitor relationship: has_role CHEBI:50407 ! acid-base indicator relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:6877 name: trans-isomethyleugenol alt_id: CHEBI:543337 alt_id: CHEBI:584111 def: "An isomethyleugenol that has formula C11H14O2." [] synonym: "(E)-methyl isoeugenol" RELATED [ChEBI:] synonym: "1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-trans-Propenylveratrole" RELATED [ChemIDplus:] synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(\\C=C\\C)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+" RELATED InChI [ChEBI:] synonym: "InChIKey=NNWHUJCUHAELCL-SNAWJCMRBI" RELATED InChIKey [ChEBI:] synonym: "trans-4-Propenylveratrole" RELATED [ChemIDplus:] synonym: "trans-Methylisoeugenol" RELATED [KEGG COMPOUND:] xref: Beilstein:880472 "Beilstein Registry Number" xref: ChemIDplus:6379-72-2 "CAS Registry Number" xref: KEGG COMPOUND:6379-72-2 "CAS Registry Number" xref: KEGG COMPOUND:C10478 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6379-72-2 "CAS Registry Number" is_a: CHEBI:14469 ! isomethyleugenol [Term] id: CHEBI:6885 name: (S)-2-methyl-3-oxosuccinic acid def: "A 2-methyl-3-oxosuccinic acid that has formula C5H6O5." [] synonym: "(2S)-2-methyl-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXJNNMFPXAHDPF-WIIKDUKVDX" RELATED InChIKey [ChEBI:] synonym: "Methyloxaloacetate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06030 "KEGG COMPOUND" is_a: CHEBI:50793 ! 2-methyl-3-oxosuccinic acid relationship: is_enantiomer_of CHEBI:50794 ! (R)-2-methyl-3-oxosuccinic acid [Term] id: CHEBI:6886 name: methylparabanic acid is_a: CHEBI:38261 ! imidazolidines [Term] id: CHEBI:6887 name: methylphenidate alt_id: CHEBI:149842 def: "A carboxylic ester that has formula C14H19NO2." [] synonym: "alpha-phenyl-2-piperidineacetic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C14H19NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(C1CCCCN1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "Daytrana" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DUGOZIWVEXMGBE-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "methyl alpha-phenyl-alpha-(2-piperidyl)acetate" RELATED [NIST Chemistry WebBook:] synonym: "methyl alpha-phenyl-alpha-2-piperidinylacetate" RELATED [NIST Chemistry WebBook:] synonym: "methyl phenidylacetate" RELATED [ChemIDplus:] synonym: "methyl phenyl(piperidin-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylphenidan" RELATED [ChemIDplus:] synonym: "Methylphenidate" EXACT [KEGG COMPOUND:] synonym: "methylphenidate" RELATED INN [KEGG DRUG:] synonym: "methylphenidatum" RELATED INN [ChemIDplus:] synonym: "metilfenidato" RELATED INN [ChemIDplus:] xref: Beilstein:200061 "Beilstein Registry Number" xref: ChemIDplus:113-45-1 "CAS Registry Number" xref: DrugBank:DB00422 "DrugBank" xref: KEGG COMPOUND:113-45-1 "CAS Registry Number" xref: KEGG COMPOUND:C07196 "KEGG COMPOUND" xref: KEGG DRUG:D04999 "KEGG DRUG" xref: NIST Chemistry WebBook:113-45-1 "CAS Registry Number" xref: Patent:US2507631 "Patent" xref: Patent:US2957880 "Patent" is_a: CHEBI:33308 ! carboxylic ester relationship: is_conjugate_base_of CHEBI:51856 ! methylphenidate(1+) [Term] id: CHEBI:6888 name: 6alpha-methylprednisolone alt_id: CHEBI:127575 def: "A 6-methylprednisolone that has formula C22H30O5." [] synonym: "(6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "1-dehydro-6alpha-methylhydrocortisone" RELATED [ChemIDplus:] synonym: "11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha-methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "C22H30O5" RELATED FORMULA [KEGG DRUG:] synonym: "Delta(1)-6alpha-methylhydrocortisone" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VHRSUDSXCMQTMA-PJHHCJLFBP" RELATED InChIKey [ChEBI:] synonym: "Medrate" RELATED BRAND_NAME [ChemIDplus:] synonym: "Medrol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Medrone" RELATED BRAND_NAME [DrugBank:] synonym: "Methylprednisolon" RELATED [ChEBI:] synonym: "methylprednisolone" RELATED INN [KEGG DRUG:] synonym: "methylprednisolonum" RELATED INN [ChemIDplus:] synonym: "metilprednisolona" RELATED INN [ChemIDplus:] synonym: "Solomet" RELATED BRAND_NAME [DrugBank:] synonym: "Urbason" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:2340300 "Beilstein Registry Number" xref: ChemIDplus:83-43-2 "CAS Registry Number" xref: DrugBank:DB00959 "DrugBank" xref: KEGG DRUG:D00407 "KEGG DRUG" xref: NIST Chemistry WebBook:83-43-2 "CAS Registry Number" xref: Patent:US2897218 "Patent" xref: Patent:US3053832 "Patent" is_a: CHEBI:50366 ! 6-methylprednisolone relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:6889 name: methylprednisolone acetate def: "A 6alpha-methylprednisolone compound with an acetyl group attached to the 21-hydroxy function." [] synonym: "(6alpha,11beta)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetate" RELATED [KEGG COMPOUND:] synonym: "6alpha-Methylprednisolone 21-acetate" RELATED [KEGG COMPOUND:] synonym: "6alpha-Methylprednisolone acetate" RELATED [ChemIDplus:] synonym: "[H][C@@]12C[C@H](C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "C24H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Depo-medrol" RELATED [ChemIDplus:] synonym: "Depo-Methylprednisolone acetate" RELATED [ChemIDplus:] synonym: "InChI=1/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLBHSZGDDKCEHR-LFYFAGGJBD" RELATED InChIKey [ChEBI:] synonym: "M-Predrol" RELATED [KEGG COMPOUND:] synonym: "Methylprednisolone 21-acetate" RELATED [ChemIDplus:] synonym: "Methylprednisolone acetate" EXACT [KEGG COMPOUND:] synonym: "Methylprednisolone acetate" EXACT [ChemIDplus:] xref: Beilstein:3176535 "Beilstein Registry Number" xref: ChemIDplus:53-36-1 "CAS Registry Number" xref: KEGG COMPOUND:53-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C08179 "KEGG COMPOUND" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:50366 ! 6-methylprednisolone relationship: has_functional_parent CHEBI:8378 ! prednisolone relationship: has_role CHEBI:35472 ! anti-inflammatory drug [Term] id: CHEBI:6904 name: metoprolol alt_id: CHEBI:100789 def: "A propanolamine that has formula C15H25NO3." [] synonym: "(RS)-Metoprolol" RELATED [ChemIDplus:] synonym: "1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol" RELATED [ChEBI:] synonym: "3-[4-(2-methoxyethyl)phenoxy]-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCc1ccc(OCC(O)CNC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IUBSYMUCCVWXPE-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "Metoprolol" EXACT [KEGG DRUG:] synonym: "Metoprolol" EXACT [KEGG COMPOUND:] xref: ChemIDplus:37350-58-6 "CAS Registry Number" xref: ChemIDplus:51384-51-1 "CAS Registry Number" xref: KEGG COMPOUND:37350-58-6 "CAS Registry Number" xref: KEGG COMPOUND:C07202 "KEGG COMPOUND" xref: KEGG DRUG:D02358 "KEGG DRUG" is_a: CHEBI:25698 ! ether is_a: CHEBI:35533 ! propanolamine is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:35681 ! secondary alcohol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist [Term] id: CHEBI:6908 name: trichlorfon alt_id: CHEBI:377372 def: "A phosphonic ester that has formula C4H8Cl3O4P." [] synonym: "(+-)-Trichlorfon" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester" RELATED [ChemIDplus:] synonym: "C4H8Cl3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorophos" RELATED [ChemIDplus:] synonym: "COP(=O)(OC)C(O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NFACJZMKEDPNKN-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "Methyl chlorophos" RELATED [ChemIDplus:] synonym: "Metrifonate" RELATED [KEGG COMPOUND:] synonym: "Trichlorfon" EXACT [KEGG COMPOUND:] xref: Beilstein:1709434 "Beilstein Registry Number" xref: ChemIDplus:52-68-6 "CAS Registry Number" xref: KEGG COMPOUND:52-68-6 "CAS Registry Number" xref: KEGG COMPOUND:C07971 "KEGG COMPOUND" xref: NIST Chemistry WebBook:52-68-6 "CAS Registry Number" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:6909 name: metronidazole alt_id: CHEBI:127912 alt_id: CHEBI:413415 def: "An imidazole that has formula C6H9N3O3." [] synonym: "1-(beta-Ethylol)-2-methyl-5-nitro-3-azapyrrole" RELATED [NIST Chemistry WebBook:] synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Arilin" RELATED BRAND_NAME [DrugBank:] synonym: "C6H9N3O3" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ncc(n1CCO)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Clont" RELATED BRAND_NAME [DrugBank:] synonym: "Efloran" RELATED BRAND_NAME [DrugBank:] synonym: "Elyzol" RELATED BRAND_NAME [DrugBank:] synonym: "Entizol" RELATED BRAND_NAME [DrugBank:] synonym: "Flagyl" RELATED BRAND_NAME [DrugBank:] synonym: "Fossyol" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VAOCPAMSLUNLGC-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Klion" RELATED BRAND_NAME [DrugBank:] synonym: "Klont" RELATED BRAND_NAME [DrugBank:] synonym: "Metrocream" RELATED BRAND_NAME [DrugBank:] synonym: "Metrogel" RELATED BRAND_NAME [DrugBank:] synonym: "Metrogel-Vaginal" RELATED BRAND_NAME [DrugBank:] synonym: "Metrolyl" RELATED BRAND_NAME [DrugBank:] synonym: "metronidazole" RELATED INN [KEGG DRUG:] synonym: "Metrotop" RELATED BRAND_NAME [DrugBank:] synonym: "Nalox" RELATED BRAND_NAME [DrugBank:] synonym: "Nidagel" RELATED BRAND_NAME [DrugBank:] synonym: "Noritate" RELATED BRAND_NAME [DrugBank:] synonym: "Novonidazol" RELATED BRAND_NAME [DrugBank:] synonym: "Protostat" RELATED BRAND_NAME [DrugBank:] synonym: "Trichex" RELATED BRAND_NAME [DrugBank:] synonym: "Trichopol" RELATED BRAND_NAME [DrugBank:] synonym: "Tricowas B" RELATED BRAND_NAME [DrugBank:] synonym: "Trikacide" RELATED BRAND_NAME [DrugBank:] synonym: "Trikozol" RELATED BRAND_NAME [DrugBank:] synonym: "Vagilen" RELATED BRAND_NAME [DrugBank:] synonym: "Vagimid" RELATED BRAND_NAME [DrugBank:] synonym: "Vertisal" RELATED BRAND_NAME [DrugBank:] synonym: "Zadstat" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:611683 "Beilstein Registry Number" xref: ChemIDplus:443-48-1 "CAS Registry Number" xref: DrugBank:DB00916 "DrugBank" xref: KEGG DRUG:D00409 "KEGG DRUG" xref: NIST Chemistry WebBook:443-48-1 "CAS Registry Number" xref: Patent:US2944061 "Patent" is_a: CHEBI:24780 ! imidazoles relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50685 ! antitrichomonal drug [Term] id: CHEBI:6919 name: mezlocillin def: "A penicillin that has formula C21H25N5O8S2." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C21H25N5O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1/f/h22-23,29H" RELATED InChI [ChEBI:] synonym: "InChIKey=YPBATNHYBCGSSN-PMFPZNEVDZ" RELATED InChIKey [ChEBI:] synonym: "Mezlin" RELATED [KEGG COMPOUND:] synonym: "mezlocilina" RELATED INN [ChemIDplus:] synonym: "Mezlocillin" EXACT [KEGG COMPOUND:] synonym: "mezlocillin" RELATED INN [KEGG DRUG:] synonym: "mezlocilline" RELATED INN [ChemIDplus:] synonym: "mezlocillinum" RELATED INN [ChemIDplus:] xref: Beilstein:6081499 "Beilstein Registry Number" xref: ChemIDplus:51481-65-3 "CAS Registry Number" xref: CiteXplore:1701026 "PubMed citation" xref: DrugBank:DB00948 "DrugBank" xref: KEGG COMPOUND:51481-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C07221 "KEGG COMPOUND" xref: KEGG DRUG:D05021 "KEGG DRUG" xref: Patent:DE2152967 "Patent" xref: Patent:US3974142 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52066 ! mezlocillin(1-) [Term] id: CHEBI:6923 name: miconazole alt_id: CHEBI:108917 alt_id: CHEBI:239185 def: "An imidazole antifungal agent, commonly applied topically (to the skin) or mucus membranes to cure fungal infections. It inhibits the synthesis of ergosterol, a critical component of fungal cell membranes." [] synonym: "1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole" RELATED [ChemIDplus:] synonym: "1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole" RELATED [ChEMBL:] synonym: "1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14Cl4N2O" RELATED FORMULA [KEGG DRUG:] synonym: "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "Daktarin IV" RELATED [ChemIDplus:] synonym: "InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=BYBLEWFAAKGYCD-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Miconazole" EXACT [KEGG DRUG:] synonym: "Monistat IV (TN)" RELATED [KEGG DRUG:] xref: ChemIDplus:22916-47-8 "CAS Registry Number" xref: KEGG DRUG:22916-47-8 "CAS Registry Number" xref: KEGG DRUG:D00416 "KEGG DRUG" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:25698 ! ether is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:6925 name: microcystin-LR def: "A microcystin that has formula C49H74N10O12." [] synonym: "1,7-anhydro[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanine]" RELATED [ChEBI:] synonym: "[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\\C=C\\C(C)=C\\[C@H](C)[C@H](Cc1ccccc1)OC" RELATED SMILES [ChEBI:] synonym: "C49H74N10O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyanoginosin LR" RELATED [ChemIDplus:] synonym: "cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl]" RELATED [ChEBI:] synonym: "cyclo[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1/f/h50,52-58,67,69H,51H2/b19-18+,27-24+,50-49?" RELATED InChI [ChEBI:] synonym: "InChIKey=ZYZCGGRZINLQBL-FBABDYRVDG" RELATED InChIKey [ChEBI:] synonym: "Microcystin-LR" EXACT [KEGG COMPOUND:] synonym: "Microcystis aeruginosa toxin" RELATED [ChemIDplus:] synonym: "toxin-LR" RELATED [ChemIDplus:] xref: ChemIDplus:101043-37-2 "CAS Registry Number" xref: ChemIDplus:4779759 "Beilstein Registry Number" xref: KEGG COMPOUND:101043-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C05371 "KEGG COMPOUND" is_a: CHEBI:48041 ! microcystin [Term] id: CHEBI:6933 name: midodrine def: "A secondary alcohol that has formula C12H18N2O4." [] synonym: "1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol" RELATED [ChemIDplus:] synonym: "2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide" RELATED [ChemIDplus:] synonym: "C12H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(OC)c(c1)C(O)CNC(=O)CN" RELATED SMILES [ChEBI:] synonym: "DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid" RELATED [ChemIDplus:] synonym: "InChI=1/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=PTKSEFOSCHHMPD-YHMJCDSICD" RELATED InChIKey [ChEBI:] synonym: "midodrina" RELATED INN [WHO MedNet:] synonym: "midodrine" RELATED INN [ChemIDplus:] synonym: "midodrine" RELATED INN [WHO MedNet:] synonym: "midodrinum" RELATED INN [WHO MedNet:] synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2384653 "Beilstein Registry Number" xref: ChemIDplus:42794-76-3 "CAS Registry Number" xref: DrugBank:DB00211 "DrugBank" xref: KEGG COMPOUND:C07890 "KEGG COMPOUND" xref: Patent:GB1003659 "Patent" xref: Patent:US3340298 "Patent" is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:35681 ! secondary alcohol relationship: has_functional_parent CHEBI:42843 ! glycinamide relationship: has_role CHEBI:35569 ! alpha-adrenergic agonist relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:6942 name: minoxidil alt_id: CHEBI:151042 def: "A pyrimidine N-oxide that has formula C9H15N5O." [] synonym: "6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Alostil" RELATED BRAND_NAME [DrugBank:] synonym: "Apo-Gain" RELATED BRAND_NAME [DrugBank:] synonym: "C9H15N5O" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFMITUMMTDLWHR-QMLCPYSLCW" RELATED InChIKey [ChEBI:] synonym: "Lonolox" RELATED BRAND_NAME [DrugBank:] synonym: "Minoximen" RELATED BRAND_NAME [DrugBank:] synonym: "Nc1cc(nc(N)[n+]1[O-])N2CCCCC2" RELATED SMILES [ChEBI:] synonym: "Normoxidil" RELATED BRAND_NAME [DrugBank:] synonym: "Regaine" RELATED BRAND_NAME [DrugBank:] synonym: "Rogaine" RELATED BRAND_NAME [DrugBank:] synonym: "Tricoxidil" RELATED BRAND_NAME [DrugBank:] xref: DrugBank:DB00350 "DrugBank" xref: KEGG DRUG:38304-91-5 "CAS Registry Number" xref: KEGG DRUG:D00418 "KEGG DRUG" xref: Patent:NL6615385 "Patent" xref: Patent:US3382247 "Patent" is_a: CHEBI:50698 ! pyrimidine N-oxide relationship: has_role CHEBI:35620 ! vasodilator agent [Term] id: CHEBI:6950 name: mirtazapine alt_id: CHEBI:127610 alt_id: CHEBI:352946 synonym: "1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine" RELATED [ChemIDplus:] synonym: "2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "CN1CCN2C(C1)c1ccccc1Cc1cccnc21" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RONZAEMNMFQXRA-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "mirtazapina" RELATED INN [ChEBI:] synonym: "mirtazapine" RELATED INN [ChEBI:] synonym: "Mirtazapine" EXACT [KEGG COMPOUND:] synonym: "mirtazapinum" RELATED INN [ChEBI:] xref: Beilstein:549345 "Beilstein Registry Number" xref: ChemIDplus:61337-67-5 "CAS Registry Number" xref: DrugBank:DB00370 "DrugBank" xref: KEGG COMPOUND:C07570 "KEGG COMPOUND" xref: KEGG DRUG:D00563 "KEGG DRUG" xref: Patent:DE2614406 "Patent" xref: Patent:US4062848 "Patent" is_a: CHEBI:26144 ! piperazines is_a: CHEBI:35676 ! benzazepine is_a: CHEBI:50940 ! tetracyclic antidepressant relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:6951 name: miserotoxin def: "A toxin found in many species of Astragalus, such as Astragalus miser (timber milk-vetch)." [] synonym: "3-nitro-1-propyl-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "3-nitropropyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropyl-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C9H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JDJSHLXEHWCLEP-SYHAXYEDBK" RELATED InChIKey [ChEBI:] synonym: "Miserotoxin" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OCCCN(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: Beilstein:1348639 "Beilstein Registry Number" xref: ChemIDplus:24502-76-9 "CAS Registry Number" xref: KEGG COMPOUND:24502-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C08507 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose relationship: has_role CHEBI:38231 ! phytotoxin [Term] id: CHEBI:6970 name: mometasone def: "A 17alpha-hydroxy steroid that has formula C22H28Cl2O4." [] synonym: "(+)-Mometasone" RELATED [ChemIDplus:] synonym: "9,21-dichloro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]3(Cl)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C" RELATED SMILES [ChEBI:] synonym: "C22H28Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QLIIKPVHVRXHRI-CXSFZGCWBS" RELATED InChIKey [ChEBI:] synonym: "mometasona" RELATED INN [ChemIDplus:] synonym: "mometasone" RELATED INN [ChemIDplus:] synonym: "Mometasone" EXACT [KEGG COMPOUND:] synonym: "mometasonum" RELATED INN [ChemIDplus:] xref: ChemIDplus:105102-22-5 "CAS Registry Number" xref: DrugBank:DB00764 "DrugBank" xref: KEGG COMPOUND:105102-22-5 "CAS Registry Number" xref: KEGG COMPOUND:C07816 "KEGG COMPOUND" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:34073 ! Delta(1)-progesterone relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:50177 ! dermatologic drug relationship: has_role CHEBI:50514 ! vasoconstrictor agent [Term] id: CHEBI:6980 name: monocrotaline alt_id: CHEBI:544875 alt_id: CHEBI:545759 alt_id: CHEBI:622701 def: "A pyrrolidine alkaloid that has formula C16H23NO6." [] synonym: "(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione" RELATED [ChemIDplus:] synonym: "(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@@H](C)C(=O)O1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "C16H23NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QVCMHGGNRFRMAD-XFGHUUIABQ" RELATED InChIKey [ChEBI:] synonym: "Monocrotaline" EXACT [KEGG COMPOUND:] synonym: "Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate" RELATED [ChemIDplus:] synonym: "Testosterone oenanthate" RELATED [ChemIDplus:] xref: ChemIDplus:315-22-0 "CAS Registry Number" xref: KEGG COMPOUND:315-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C10350 "KEGG COMPOUND" is_a: CHEBI:26456 ! pyrrolidine alkaloid [Term] id: CHEBI:6993 name: montelukast sodium def: "An organic sodium salt that has formula C35H35ClNNaO3S." [] synonym: "1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "[Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" RELATED SMILES [ChEBI:] synonym: "C35H35ClNNaO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1/fC35H35ClNO3S.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=LBFBRXGCXUHRJY-RDGVAIHXDX" RELATED InChIKey [ChEBI:] synonym: "Montair" RELATED BRAND_NAME [DrugBank:] synonym: "Montelukast sodium" EXACT [KEGG COMPOUND:] synonym: "Montelukast sodium salt" RELATED [Patent:] synonym: "Singulair" RELATED BRAND_NAME [ChemIDplus:] synonym: "Singular" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate" RELATED [ChemIDplus:] synonym: "sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:7612011 "Beilstein Registry Number" xref: ChemIDplus:151767-02-1 "CAS Registry Number" xref: KEGG COMPOUND:151767-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C07483 "KEGG COMPOUND" xref: Patent:EP1886997 "Patent" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:49165 ! montelukast(1-) [Term] id: CHEBI:7 name: (+)-car-3-ene def: "A car-3-ene that has formula C10H16." [] synonym: "(+)-3-Carene" RELATED [KEGG COMPOUND:] synonym: "(+)-Delta(3)-carene" RELATED [ChemIDplus:] synonym: "(1S)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "(1S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,6R)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "1alpha,6alpha-car-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C" RELATED SMILES [ChEBI:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BQOFWKZOCNGFEC-BDAKNGLRBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1902767 "Beilstein Registry Number" xref: Beilstein:4229885 "Beilstein Registry Number" xref: ChemIDplus:498-15-7 "CAS Registry Number" xref: Gmelin:663435 "Gmelin Registry Number" xref: KEGG COMPOUND:498-15-7 "CAS Registry Number" xref: KEGG COMPOUND:C11382 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102120021 "LIPID MAPS instance" xref: NIST Chemistry WebBook:498-15-7 "CAS Registry Number" is_a: CHEBI:35661 ! car-3-ene relationship: is_enantiomer_of CHEBI:3381 ! (-)-car-3-ene [Term] id: CHEBI:7003 name: morphine sulfate def: "An alkaloid sulfate salt that has formula C34H38N2O6.H2O4S." [] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "2C17H19NO3.H2O4S" RELATED FORMULA [ChEBI:] synonym: "C34H38N2O6.H2O4S" RELATED FORMULA [ChEBI:] synonym: "C34H40N2O10S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1/f/h;;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=USAHOPJHPJHUNS-QGBXIPSFDM" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]67C=C[C@H](O)[C@@H]8Oc9c(O)ccc%10C[C@H]6N(C)CC[C@@]78c9%10" RELATED SMILES [ChEBI:] xref: ChemIDplus:64-31-3 "CAS Registry Number" xref: DrugBank:DB00295 "DrugBank" is_a: CHEBI:38013 ! alkaloid sulfate salt relationship: has_part CHEBI:17303 ! morphine [Term] id: CHEBI:7017 name: mulberrofuran A is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:7018 name: mulberrofuran C is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:7027 name: 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose def: "A muramic acid that has formula C9H17NO7." [] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "3-O-alpha-Carboxyethyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C9H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=MSFSPUZXLOGKHJ-CWZBMXQODO" RELATED InChIKey [ChEBI:] synonym: "Muramic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:2334586 "Beilstein Registry Number" xref: KEGG COMPOUND:1114-41-6 "CAS Registry Number" xref: KEGG COMPOUND:C06470 "KEGG COMPOUND" is_a: CHEBI:28118 ! muramic acid relationship: has_functional_parent CHEBI:47977 ! 2-amino-2-deoxy-D-glucopyranose [Term] id: CHEBI:7044 name: myoglobin synonym: "Myoglobin" EXACT [KEGG COMPOUND:] synonym: "vertebrate myoglobin" RELATED [COMe:] xref: COMe:PRX000322 "COMe" xref: KEGG COMPOUND:C05782 "KEGG COMPOUND" is_a: CHEBI:5386 ! globin [Term] id: CHEBI:709 name: 10beta-hydroxy-6beta-isobutyrylfuranoeremophilane is_a: CHEBI:36753 ! eremophilane sesquiterpenoid is_a: CHEBI:39270 ! naphthofuran [Term] id: CHEBI:7091 name: N-(5-phospho-beta-D-ribosyl)anthranilic acid def: "A ribose monophosphate that has formula C12H16NO9P." [] synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1/f/h16,18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=PMFMJXPRNJUYMB-DFIXCSDEDV" RELATED InChIKey [ChEBI:] synonym: "N-(2-carboxyphenyl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:] synonym: "N-(5-Phosphoribosyl)anthranilic acid" RELATED [KEGG COMPOUND:] synonym: "NPRAT" RELATED [ChemIDplus:] synonym: "O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:4220-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C04302 "KEGG COMPOUND" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35159 ! ribose monophosphate relationship: has_functional_parent CHEBI:30754 ! anthranilic acid relationship: is_conjugate_acid_of CHEBI:18277 ! N-(5-phospho-beta-D-ribosyl)anthranilate [Term] id: CHEBI:7100 name: N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide is_a: CHEBI:48902 ! 1,2-thiazole relationship: has_functional_parent CHEBI:27856 ! acetamide [Term] id: CHEBI:7101 name: N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine def: "A N(5)-[amino(hydroxyimino)methyl]ornithine that has formula C6H14N4O3." [] synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h9,11H,8H2/b10-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=FQWRAVYMZULPNK-XVVXXLFCDQ" RELATED InChIKey [ChEBI:] synonym: "N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(omega)-Hydroxyarginine" RELATED [KEGG COMPOUND:] synonym: "NC(CCCN\\C(N)=N/O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05933 "KEGG COMPOUND" is_a: CHEBI:47826 ! N(5)-[amino(hydroxyimino)methyl]ornithine [Term] id: CHEBI:7125 name: 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate def: "A N-acetyl-D-glucosamine 1-phosphate that has formula C8H16NO9P." [] synonym: "2-(acetylamino)-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "2-acetamido-2-deoxy-1-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=FZLJPEPAYPUMMR-GIKUEEJQDH" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-D-glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acetylglucosamine-1-phosphate" RELATED [ChemIDplus:] xref: Beilstein:8433854 "Beilstein Registry Number" xref: ChemIDplus:6866-69-9 "CAS Registry Number" xref: KEGG COMPOUND:C04256 "KEGG COMPOUND" is_a: CHEBI:21519 ! N-acetyl-D-glucosamine 1-phosphate [Term] id: CHEBI:7140 name: N-acetyl-D-hexosamine alt_id: CHEBI:233643 def: "A N-acetyl-hexosamine that has formula C8H15NO6." [] synonym: "2-acetamido-2-deoxyhexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC1C(O)OC(CO)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=OVRNDRQMDRJTHS-BGGKNDAXCZ" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C03136 "KEGG COMPOUND" is_a: CHEBI:21601 ! N-acetyl-hexosamine [Term] id: CHEBI:7207 name: N'-acetylisoniazid synonym: "(N)1-Acetylisoniazid" RELATED [KEGG COMPOUND:] synonym: "1-Acetyl-2-isonicotinoylhydrazine" RELATED [ChemIDplus:] synonym: "Acetyl isoniazid" RELATED [ChemIDplus:] synonym: "Acetylisoniazid" RELATED [ChEBI:] synonym: "C8H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NNC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CVBGNAKQQUWBQV-PZWAIHAUCF" RELATED InChIKey [ChEBI:] synonym: "N'-acetylpyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylisoniazid" RELATED [KEGG COMPOUND:] synonym: "N-Acetylisonicotinylhydrazide" RELATED [ChemIDplus:] xref: KEGG COMPOUND:1078-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C07585 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:6030 ! isoniazid [Term] id: CHEBI:7219 name: beta-naphthyl N-acetylphenylalaninate def: "An amino acid ester that has formula C21H19NO3." [] synonym: "APNE" RELATED [ChemIDplus:] synonym: "C21H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=BBXRRTJNJCPGBU-QWOVJGMICS" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-DL-phenylalanine beta-naphthyl ester" RELATED [KEGG COMPOUND:] synonym: "N-Acetylphenylalanine beta-naphthyl ester" RELATED [KEGG COMPOUND:] synonym: "naphthalen-2-yl N-acetylphenylalaninate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:20874-31-1 "CAS Registry Number" xref: KEGG COMPOUND:20874-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C11341 "KEGG COMPOUND" is_a: CHEBI:46668 ! amino acid ester relationship: has_functional_parent CHEBI:10432 ! 2-naphthol relationship: has_functional_parent CHEBI:28044 ! phenylalanine [Term] id: CHEBI:7265 name: 2-dimethylaminoethylphosphonic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:7274 name: N-formimidoyl-L-glutamic acid def: "A N-formimino-amino acid that has formula C6H10N2O4." [] synonym: "(2S)-2-(methanimidamido)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C6H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/f/h7-9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=NRXIKWMTVXPVEF-FNFQTHERDP" RELATED InChIKey [ChEBI:] synonym: "N-Formimidoyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "N-Formimino-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "N-methanimidoyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00439 "KEGG COMPOUND" is_a: CHEBI:21706 ! N-formimino-amino acid is_a: CHEBI:24315 ! glutamic acid derivative relationship: is_conjugate_acid_of CHEBI:18327 ! N-formimidoyl-L-glutamate(2-) [Term] id: CHEBI:7285 name: N-(D-glucopyranosyl)nicotinic acid def: "A N-glycosylnicotinate that has formula C12H16NO7." [] synonym: "3-carboxy-1-D-glucopyranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16NO7" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11?/m1/s1/fC12H16NO7/h18H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXJVFIHZPTDKA-UMEFLGBTDA" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:25533 ! N-glycosylnicotinate relationship: is_conjugate_acid_of CHEBI:15917 ! N-(D-glucopyranosyl)nicotinate [Term] id: CHEBI:7307 name: N-methylpyrrolidin-2-one alt_id: CHEBI:110276 def: "A N-alkylpyrrolidine that has formula C5H9NO." [] synonym: "1-Methyl-2-pyrrolidinone" RELATED [KEGG COMPOUND:] synonym: "1-methylazacyclopentan-2-one" RELATED [NIST Chemistry WebBook:] synonym: "1-methylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SECXISVLQFMRJM-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "N-Methyl-2-pyrrolidinone" RELATED [KEGG COMPOUND:] synonym: "N-methyl-alpha-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-alpha-pyrrolidone" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-gamma-butyrolactam" RELATED [NIST Chemistry WebBook:] synonym: "NMP" RELATED [NIST Chemistry WebBook:] xref: Beilstein:106420 "Beilstein Registry Number" xref: ChemIDplus:872-50-4 "CAS Registry Number" xref: Gmelin:2693 "Gmelin Registry Number" xref: KEGG COMPOUND:872-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C11118 "KEGG COMPOUND" xref: NIST Chemistry WebBook:872-50-4 "CAS Registry Number" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:46775 ! N-alkylpyrrolidine [Term] id: CHEBI:7328 name: 2-methylaminoethylphosphonic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:7329 name: N-nitroso-1,3-thiazolidine is_a: CHEBI:35622 ! thiazolidines is_a: CHEBI:35803 ! nitrosamine [Term] id: CHEBI:7347 name: 2-trimethylaminoethylphosphonic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:7351 name: N(4)-acetyl-L-2,4-diaminobutyric acid synonym: "(2S)-4-(acetylamino)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=YLZRFVZUZIJABA-QLMCEAFFDQ" RELATED InChIKey [ChEBI:] synonym: "N-Acetyl-L-2,4-diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "N-gamma-Acetyldiaminobutyrate" RELATED [KEGG COMPOUND:] xref: Beilstein:2247855 "Beilstein Registry Number" xref: KEGG COMPOUND:C06442 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48950 ! L-2,4-diaminobutyric acid [Term] id: CHEBI:7386 name: 4-acetamidobutanal def: "An aldehyde that has formula C6H11NO2." [] synonym: "4-(acetylamino)butanal" RELATED [ChEBI:] synonym: "[H]C(=O)CCCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "C6H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDSLGZOYEPKPSJ-QDQILVOLCQ" RELATED InChIKey [ChEBI:] synonym: "N-(4-oxobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-4-aminobutanal" RELATED [ChEBI:] synonym: "N4-Acetylaminobutanal" RELATED [KEGG COMPOUND:] xref: Beilstein:1925525 "Beilstein Registry Number" xref: KEGG COMPOUND:C05936 "KEGG COMPOUND" is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:15743 ! butanal [Term] id: CHEBI:74 name: (S)-anabasine def: "An anabasine that has formula C10H14N2." [] synonym: "(-)-Anabasine" RELATED [KEGG COMPOUND:] synonym: "3-[(2S)-piperidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CCCCN1)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "Anabasine" RELATED [ChemIDplus:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTXSIJUGVMTTMU-JTQLQIEIBD" RELATED InChIKey [ChEBI:] synonym: "Neonicotine" RELATED [ChemIDplus:] synonym: "S-(-)-Anabasine" RELATED [ChemIDplus:] xref: Beilstein:82637 "Beilstein Registry Number" xref: ChemIDplus:494-52-0 "CAS Registry Number" xref: KEGG COMPOUND:494-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C11357 "KEGG COMPOUND" xref: NIST Chemistry WebBook:494-52-0 "CAS Registry Number" is_a: CHEBI:28986 ! anabasine [Term] id: CHEBI:743 name: pedilstatin alt_id: CHEBI:584249 def: "A phorbol ester that has formula C30H40O7." [] synonym: "(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-4alpha-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate" RELATED [ChEBI:] synonym: "[H][C@@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)\\C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O" RELATED SMILES [ChEBI:] synonym: "C30H40O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALKHEZOKTHCOBM-GTBZSHDQBN" RELATED InChIKey [ChEBI:] xref: Beilstein:9307428 "Beilstein Registry Number" xref: KEGG COMPOUND:70028-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C09143 "KEGG COMPOUND" is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:7438 name: N-methylformamide alt_id: CHEBI:105684 def: "A formamide compound having an N-methyl substituent." [] synonym: "[H]C(=O)NC" RELATED SMILES [ChEBI:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "HCONHCH3" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] synonym: "InChIKey=ATHHXGZTWNVVOU-TULZNQERCH" RELATED InChIKey [ChEBI:] synonym: "Methylformamide" RELATED [ChemIDplus:] synonym: "Monomethylformamide" RELATED [ChemIDplus:] synonym: "N-Methyl-formamide" RELATED [ChEMBL:] synonym: "N-Methylformamide" EXACT [KEGG COMPOUND:] synonym: "N-methylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Monomethylformamide" RELATED [NIST Chemistry WebBook:] synonym: "NMF" RELATED [KEGG COMPOUND:] xref: Beilstein:1098352 "Beilstein Registry Number" xref: ChEMBL:3712373 "PubMed citation" xref: ChemIDplus:123-39-7 "CAS Registry Number" xref: Gmelin:917 "Gmelin Registry Number" xref: KEGG COMPOUND:123-39-7 "CAS Registry Number" xref: KEGG COMPOUND:C11489 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-39-7 "CAS Registry Number" is_a: CHEBI:24079 ! formamides relationship: has_functional_parent CHEBI:16397 ! formamide [Term] id: CHEBI:744 name: 16-hydroxyphorbol 13-decanoate 12-palmitate synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])[C@@]1(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYHBGVHTKOPQDM-SGPTVBMABY" RELATED InChIKey [ChEBI:] is_a: CHEBI:37532 ! phorbol esters [Term] id: CHEBI:7444 name: nadolol alt_id: CHEBI:127570 alt_id: CHEBI:561225 synonym: "(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12" RELATED SMILES [ChEBI:] synonym: "Corgard" RELATED [ChemIDplus:] synonym: "InChI=1/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VWPOSFSPZNDTMJ-UCWKZMIHBD" RELATED InChIKey [ChEBI:] synonym: "Nadolol" EXACT [ChemIDplus:] synonym: "Solgol" RELATED [ChEBI:] xref: Beilstein:2508986 "Beilstein Registry Number" xref: ChemIDplus:42200-33-9 "CAS Registry Number" xref: KEGG DRUG:D00432 "KEGG DRUG" xref: NIST Chemistry WebBook:42200-33-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:37881 ! cis-1,2,3,4-tetrahydronaphthalene-2,3-diol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist [Term] id: CHEBI:7447 name: nafcillin alt_id: CHEBI:474064 def: "A penicillin that has formula C21H22N2O5S." [] synonym: "(2-ethoxy-1-naphthalenyl)penicillin" RELATED [ChemIDplus:] synonym: "(2-ethoxy-1-naphthyl)penicillin" RELATED [ChemIDplus:] synonym: "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-(2-ethoxy-1-naphthamido)penicillanic acid" RELATED [Patent:] synonym: "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(OCC)ccc4ccccc34)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C21H22N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1/f/h22,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPXLMGHLHQJAGZ-UQADEMIGDV" RELATED InChIKey [ChEBI:] synonym: "nafcilina" RELATED INN [DrugBank:] synonym: "nafcillin" RELATED INN [ChemIDplus:] synonym: "nafcilline" RELATED INN [DrugBank:] synonym: "nafcillinum" RELATED INN [DrugBank:] synonym: "naphcillin" RELATED [ChemIDplus:] xref: Beilstein:5405727 "Beilstein Registry Number" xref: ChemIDplus:147-52-4 "CAS Registry Number" xref: DrugBank:DB00607 "DrugBank" xref: KEGG COMPOUND:147-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C07250 "KEGG COMPOUND" xref: Patent:GB880400 "Patent" xref: Patent:US3157639 "Patent" xref: Patent:US3506645 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51918 ! nafcillin(1-) [Term] id: CHEBI:7448 name: nafcillin sodium def: "An organic sodium salt that has formula C21H21N2NaO5S." [] synonym: "6-(2-ethoxy-1-naphthamido)penicillin sodium" RELATED [ChemIDplus:] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(OCC)ccc4ccccc34)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C21H21N2NaO5S" RELATED FORMULA [ChEBI:] synonym: "C21H21N2O5S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1/fC21H21N2O5S.Na/h22H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AYAPZOUDXCDGIF-FWNQMUCLDH" RELATED InChIKey [ChEBI:] synonym: "Nafcillin sodium" EXACT [KEGG COMPOUND:] synonym: "nafcillin sodium anhydrous" RELATED [ChemIDplus:] synonym: "sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" RELATED [IUPAC:] synonym: "sodium 6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4287293 "Beilstein Registry Number" xref: ChemIDplus:985-16-0 "CAS Registry Number" xref: DrugBank:DB00607 "DrugBank" xref: KEGG COMPOUND:985-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C08124 "KEGG COMPOUND" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51918 ! nafcillin(1-) [Term] id: CHEBI:7454 name: nalbuphine alt_id: CHEBI:177207 def: "An organic heteropentacyclic compound that has formula C21H27NO4." [] synonym: "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H27NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NETZHAKZCGBWSS-CEDHKZHLBZ" RELATED InChIKey [ChEBI:] synonym: "N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol" RELATED [ChemIDplus:] synonym: "nalbufina" RELATED INN [WHO MedNet:] synonym: "nalbuphine" RELATED INN [WHO MedNet:] synonym: "Nalbuphine" EXACT [KEGG COMPOUND:] synonym: "nalbuphine" RELATED INN [ChemIDplus:] synonym: "nalbuphinum" RELATED INN [WHO MedNet:] synonym: "O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c45" RELATED SMILES [ChEBI:] xref: Beilstein:4566620 "Beilstein Registry Number" xref: ChemIDplus:20594-83-6 "CAS Registry Number" xref: DrugBank:DB00844 "DrugBank" xref: KEGG COMPOUND:C07251 "KEGG COMPOUND" xref: Patent:GB1119270 "Patent" xref: Patent:US3393197 "Patent" is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_parent_hydride CHEBI:35649 ! morphinan relationship: has_role CHEBI:50137 ! mu-opioid receptor antagonist [Term] id: CHEBI:7455 name: nalbuphine hydrochloride def: "A hydrochloride that has formula C21H27NO4.HCl." [] synonym: "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c45" RELATED SMILES [ChEBI:] synonym: "C21H27NO4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H28ClNO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1/fC21H27NO4.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=YZLZPSJXMWGIFH-CSUYAHMVDA" RELATED InChIKey [ChEBI:] synonym: "N-Cyclobutylmethyl-14-hydroxydihydronormorphine hydrochloride" RELATED [ChemIDplus:] synonym: "Nalbufina clorhidrato" RELATED [ChemIDplus:] synonym: "Nalbuphine HCl" RELATED [ChemIDplus:] xref: Beilstein:6761124 "Beilstein Registry Number" xref: ChemIDplus:23277-43-2 "CAS Registry Number" xref: DrugBank:DB00844 "DrugBank" xref: KEGG DRUG:D00843 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:7454 ! nalbuphine [Term] id: CHEBI:7459 name: naloxone alt_id: CHEBI:106902 alt_id: CHEBI:115755 alt_id: CHEBI:173270 alt_id: CHEBI:464446 alt_id: CHEBI:535296 synonym: "1-N-Allyl-14-hydroxynordihydromorphinone" RELATED [ChemIDplus:] synonym: "17-allyl-3,14-dihydroxy-4,5alpha-epoxymorphinan-6-one" RELATED [ChEBI:] synonym: "3,14-dihydroxy-17-(prop-2-en-1-yl)-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UZHSEJADLWPNLE-GRGSLBFTBH" RELATED InChIKey [ChEBI:] synonym: "naloxona" RELATED INN [DrugBank:] synonym: "Naloxone" EXACT [KEGG COMPOUND:] synonym: "naloxone" RELATED INN [ChemIDplus:] synonym: "naloxonum" RELATED INN [DrugBank:] synonym: "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C" RELATED SMILES [ChEBI:] xref: Beilstein:1089071 "Beilstein Registry Number" xref: ChemIDplus:465-65-6 "CAS Registry Number" xref: DrugBank:DB01183 "DrugBank" xref: KEGG COMPOUND:465-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C07252 "KEGG COMPOUND" xref: Patent:GB939287 "Patent" xref: Patent:US3254088 "Patent" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_parent_hydride CHEBI:35649 ! morphinan relationship: has_role CHEBI:50137 ! mu-opioid receptor antagonist [Term] id: CHEBI:7462 name: 1-[N(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanyl]piperidine is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48591 ! N-acylpiperidine [Term] id: CHEBI:7466 name: nandrolone alt_id: CHEBI:142013 alt_id: CHEBI:165532 alt_id: CHEBI:205278 alt_id: CHEBI:206681 alt_id: CHEBI:314462 synonym: "(17beta)-17-hydroxyestr-4-en-3-one" RELATED [ChemIDplus:] synonym: "17beta-hydroxy-19-nor-4-androsten-3-one" RELATED [ChemIDplus:] synonym: "17beta-hydroxy-4-estren-3-one" RELATED [ChemIDplus:] synonym: "17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Norandrostenolone" RELATED [ChemIDplus:] synonym: "19-Nortestosterone" RELATED [ChemIDplus:] synonym: "4-estren-17beta-ol-3-one" RELATED [ChemIDplus:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@@H](O)CC[C@@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPAGDVCDWIYMMC-IZPLOLCNBQ" RELATED InChIKey [ChEBI:] synonym: "Nandrolone" EXACT [KEGG COMPOUND:] xref: Beilstein:2055849 "Beilstein Registry Number" xref: Beilstein:4690380 "Beilstein Registry Number" xref: ChemIDplus:434-22-0 "CAS Registry Number" xref: DrugBank:DB00984 "DrugBank" xref: Gmelin:1228044 "Gmelin Registry Number" xref: KEGG COMPOUND:434-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C07254 "KEGG COMPOUND" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:36413 ! anabolic agent [Term] id: CHEBI:7468 name: nandrolone phenpropionate def: "A 3-phenylpropionate ester that has formula C27H34O3." [] synonym: "19NTPP" RELATED [DrugBank:] synonym: "3-oxoestr-4-en-17beta-yl 3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@]4(C)[C@H](CC[C@@]34[H])OC(=O)CCc5ccccc5" RELATED SMILES [ChEBI:] synonym: "C27H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Durabolin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UBWXUGDQUBIEIZ-QNTYDACNBX" RELATED InChIKey [ChEBI:] synonym: "nadrolone phenylpropionate" RELATED [DrugBank:] synonym: "nandrolon phenylpropionate" RELATED [DrugBank:] synonym: "Nandrolone phenpropionate" EXACT [KEGG COMPOUND:] synonym: "nandrolone phenylpionate" RELATED [DrugBank:] synonym: "Nandrolone phenylpropionate" RELATED [KEGG COMPOUND:] synonym: "norandrolone phenyl propionate" RELATED [DrugBank:] synonym: "norandrostenolone phenylpropionate" RELATED [DrugBank:] synonym: "nortestosterone phenylpropionate" RELATED [DrugBank:] synonym: "NPP" RELATED [DrugBank:] synonym: "NTPP" RELATED [DrugBank:] xref: Beilstein:3170861 "Beilstein Registry Number" xref: DrugBank:DB00984 "DrugBank" xref: KEGG COMPOUND:62-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C08155 "KEGG COMPOUND" xref: KEGG DRUG:D00956 "KEGG DRUG" is_a: CHEBI:50791 ! 3-phenylpropionate ester relationship: has_functional_parent CHEBI:7466 ! nandrolone relationship: has_role CHEBI:36413 ! anabolic agent [Term] id: CHEBI:7476 name: naproxen alt_id: CHEBI:111731 alt_id: CHEBI:151056 alt_id: CHEBI:481692 alt_id: CHEBI:603695 def: "A non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes." [] synonym: "(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid" RELATED [ChemIDplus:] synonym: "(+)-(S)-Naproxen" RELATED [ChemIDplus:] synonym: "(+)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:] synonym: "(+)-2-(Methoxy-2-naphthyl)-propionic acid" RELATED [ChemIDplus:] synonym: "(+)-2-(Methoxy-2-naphthyl)-propionsaeure" RELATED [ChemIDplus:] synonym: "(+)-Naproxen" RELATED [ChemIDplus:] synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:] synonym: "(S)-(+)-Naproxen" RELATED [ChemIDplus:] synonym: "(S)-2-(6-Methoxy-2-naphthyl)propanoic acid" RELATED [ChemIDplus:] synonym: "(S)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus:] synonym: "(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid" RELATED [ChemIDplus:] synonym: "(S)-Naproxen" RELATED [ChemIDplus:] synonym: "COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=CMWTZPSULFXXJA-GTNTULIADS" RELATED InChIKey [ChEBI:] synonym: "naproxen" RELATED INN [DrugBank:] synonym: "Naproxen" EXACT [KEGG COMPOUND:] synonym: "naproxen" EXACT [ChEMBL:] synonym: "naproxene" RELATED INN [ChemIDplus:] synonym: "naproxeno" RELATED INN [ChemIDplus:] synonym: "naproxenum" RELATED INN [ChemIDplus:] xref: Beilstein:3591067 "Beilstein Registry Number" xref: ChEMBL:9784154 "PubMed citation" xref: ChemIDplus:22204-53-1 "CAS Registry Number" xref: DrugBank:DB00788 "DrugBank" xref: KEGG COMPOUND:22204-53-1 "CAS Registry Number" xref: KEGG DRUG:D00118 "KEGG DRUG" xref: Patent:US3904682 "Patent" xref: Patent:US4009197 "Patent" is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic relationship: has_role CHEBI:50629 ! cyclooxygenase 2 inhibitor relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor relationship: is_conjugate_acid_of CHEBI:59527 ! naproxen(1-) [Term] id: CHEBI:7477 name: naproxen sodium def: "The sodium salt of naproxen." [] synonym: "(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetate" RELATED [ChemIDplus:] synonym: "[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C14H13NaO3" RELATED FORMULA [ChEBI:] synonym: "C14H13O3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1/fC14H13O3.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=CDBRNDSHEYLDJV-IMEBBWATDR" RELATED InChIKey [ChEBI:] synonym: "sodium (2S)-2-(6-methoxy-2-naphthyl)propanoate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:6378035 "Beilstein Registry Number" xref: ChemIDplus:26159-34-2 "CAS Registry Number" xref: DrugBank:DB00788 "DrugBank" xref: KEGG DRUG:D00970 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:59527 ! naproxen(1-) relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic relationship: has_role CHEBI:50629 ! cyclooxygenase 2 inhibitor relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor [Term] id: CHEBI:7478 name: naratriptan alt_id: CHEBI:350297 def: "A heteroarylpiperidine that has formula C17H25N3O2S." [] synonym: "C17H25N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AMKVXSZCKVJAGH-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide" RELATED [ChemIDplus:] synonym: "N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide" RELATED [IUPHAR:] synonym: "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "naratriptan" EXACT [IUPHAR:] synonym: "naratriptan" RELATED INN [ChemIDplus:] synonym: "naratriptan" RELATED INN [WHO MedNet:] synonym: "naratriptanum" RELATED INN [WHO MedNet:] xref: Beilstein:7656719 "Beilstein Registry Number" xref: ChemIDplus:121679-13-8 "CAS Registry Number" xref: DrugBank:DB00952 "DrugBank" xref: KEGG COMPOUND:121679-13-8 "CAS Registry Number" xref: KEGG COMPOUND:C07792 "KEGG COMPOUND" is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:48585 ! heteroarylpiperidine relationship: has_role CHEBI:35941 ! serotonergic agonist [Term] id: CHEBI:7479 name: Naratriptan hydrochloride def: "A hydrochloride that has formula C17H26ClN3O2S." [] synonym: "[H+].[Cl-].CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "C17H25N3O2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H26ClN3O2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H/fC17H25N3O2S.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AWEZYKMQFAUBTD-IIOCZDRCCL" RELATED InChIKey [ChEBI:] synonym: "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-3-(1-methyl-4-piperidyl)indole-5-ethanesulfonamide monohydrochloride" RELATED [ChemIDplus:] synonym: "Naratriptan HCl" RELATED [ChemIDplus:] xref: Beilstein:7786629 "Beilstein Registry Number" xref: ChemIDplus:143388-64-1 "CAS Registry Number" xref: DrugBank:DB00952 "DrugBank" xref: KEGG DRUG:D00674 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:7478 ! naratriptan [Term] id: CHEBI:7489 name: neamine alt_id: CHEBI:481318 def: "2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "C12H26N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SYJXFKPQNSDJLI-HKEUSBCWBS" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Neamine" EXACT [KEGG COMPOUND:] synonym: "neamine" EXACT [ChEMBL:] synonym: "Neomycin A" RELATED [KEGG COMPOUND:] xref: ChEMBL:17416529 "PubMed citation" xref: ChemIDplus:3947-65-7 "CAS Registry Number" xref: CiteXplore:20000576 "PubMed citation" xref: KEGG COMPOUND:3947-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C01441 "KEGG COMPOUND" is_a: CHEBI:47779 ! aminoglycoside is_a: CHEBI:53628 ! 2,6-dideoxy-alpha-D-glucoside [Term] id: CHEBI:7492 name: nedocromil alt_id: CHEBI:139540 def: "A quinolinedicarboxylic acid that has formula C19H17NO7." [] synonym: "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure" RELATED [ChemIDplus:] synonym: "9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "C19H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/f/h23,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=RQTOOFIXOKYGAN-HPRFPMAVCM" RELATED InChIKey [ChEBI:] synonym: "nedocromil" RELATED INN [ChEBI:] synonym: "Nedocromil" EXACT [KEGG COMPOUND:] synonym: "nedocromilo" RELATED INN [ChEBI:] synonym: "nedocromilum" RELATED INN [ChEBI:] xref: Beilstein:588536 "Beilstein Registry Number" xref: ChemIDplus:69049-73-6 "CAS Registry Number" xref: DrugBank:DB00716 "DrugBank" xref: KEGG COMPOUND:C07255 "KEGG COMPOUND" xref: KEGG DRUG:D05129 "KEGG DRUG" xref: Patent:BE866622 "Patent" xref: Patent:US4474787 "Patent" is_a: CHEBI:51028 ! quinolinedicarboxylic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50857 ! anti-allergic drug relationship: is_conjugate_acid_of CHEBI:51029 ! nedocromil(2-) [Term] id: CHEBI:7493 name: nedocromil sodium alt_id: CHEBI:182047 def: "An organic sodium salt that has formula C19H15NNa2O7." [] synonym: "[Na+].[Na+].CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H15NNa2O7" RELATED FORMULA [ChEBI:] synonym: "C19H15NO7.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "disodium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H17NO7.2Na/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);;/q;2*+1/p-2/fC19H15NO7.2Na/q-2;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=JQEKDNLKIVGXAU-IQCXBOEMCN" RELATED InChIKey [ChEBI:] xref: Beilstein:4836698 "Beilstein Registry Number" xref: ChemIDplus:69049-74-7 "CAS Registry Number" xref: DrugBank:DB00716 "DrugBank" xref: KEGG DRUG:D00527 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:51029 ! nedocromil(2-) [Term] id: CHEBI:7494 name: nefazodone alt_id: CHEBI:126465 def: "A triazole that has formula C25H32ClN5O2." [] synonym: "1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one" RELATED [ChemIDplus:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H32ClN5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VRBKIVRKKCLPHA-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "nefazodona" RELATED INN [WHO MedNet:] synonym: "nefazodone" RELATED INN [WHO MedNet:] synonym: "nefazodone" EXACT [ChEBI:] synonym: "Nefazodone" EXACT [KEGG COMPOUND:] synonym: "nefazodonum" RELATED INN [WHO MedNet:] xref: Beilstein:4728403 "Beilstein Registry Number" xref: ChemIDplus:83366-66-9 "CAS Registry Number" xref: DrugBank:DB01149 "DrugBank" xref: KEGG COMPOUND:C07256 "KEGG COMPOUND" xref: Patent:US4338317 "Patent" is_a: CHEBI:35727 ! triazoles is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor [Term] id: CHEBI:7495 name: nefazodone hydrochloride def: "A hydrochloride that has formula C25H32ClN5O2.HCl." [] synonym: "1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta(sup 2)-1,2,4-triazolin-5-one monohydrochloride" RELATED [ChemIDplus:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4" RELATED SMILES [ChEBI:] synonym: "C25H32ClN5O2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C25H33Cl2N5O2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H/fC25H32ClN5O2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DYCKFEBIOUQECE-KJIVEEHOCT" RELATED InChIKey [ChEBI:] synonym: "Nefazodone HCl" RELATED [ChEBI:] xref: Beilstein:4636943 "Beilstein Registry Number" xref: ChemIDplus:82752-99-6 "CAS Registry Number" xref: DrugBank:DB01149 "DrugBank" xref: KEGG DRUG:D00819 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:7494 ! nefazodone [Term] id: CHEBI:75 name: (-)-anaferine def: "A piperidine alkaloid that has formula C13H24N2O." [] synonym: "(-)-Anaferine" EXACT [KEGG COMPOUND:] synonym: "1,3-di-(2R)-piperidin-2-ylacetone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1" RELATED SMILES [ChEBI:] synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFMCQBGTUJUOAB-VXGBXAGGBK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:19519-55-2 "CAS Registry Number" xref: KEGG COMPOUND:C11358 "KEGG COMPOUND" is_a: CHEBI:17087 ! ketone is_a: CHEBI:26147 ! piperidine alkaloid [Term] id: CHEBI:7507 name: neomycin def: "A broad-spectrum highly toxic antibiotic or mixture of antibiotics produced by a streptomyces (Streptomyces fradiae) and used medically especially to treat local infections." [] synonym: "Neomycin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00384 "KEGG COMPOUND" is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic relationship: has_part CHEBI:53634 ! neomycin C relationship: has_part CHEBI:7489 ! neamine relationship: has_part CHEBI:7508 ! framycetin [Term] id: CHEBI:7508 name: framycetin alt_id: CHEBI:412304 alt_id: CHEBI:44577 def: "A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B." [] synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H46N6O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fradiomycin B" RELATED [KEGG COMPOUND:] synonym: "framicetina" RELATED INN [ChemIDplus:] synonym: "Framycetin" EXACT [ChemIDplus:] synonym: "framycetine" RELATED INN [ChemIDplus:] synonym: "framycetinum" RELATED INN [ChemIDplus:] synonym: "InChI=1/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PGBHMTALBVVCIT-VCIWKGPPBG" RELATED InChIKey [ChEBI:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Neomycin B" RELATED [KEGG COMPOUND:] synonym: "Streptothricin B" RELATED [KEGG COMPOUND:] xref: Beilstein:101621 "Beilstein Registry Number" xref: ChemIDplus:119-04-0 "CAS Registry Number" xref: DrugBank:DB00452 "DrugBank" xref: KEGG COMPOUND:119-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C01737 "KEGG COMPOUND" xref: KEGG DRUG:D05140 "KEGG DRUG" xref: PDBeChem:NMY "PDBeChem" is_a: CHEBI:47779 ! aminoglycoside relationship: has_role CHEBI:33282 ! antibacterial agent [Term] id: CHEBI:7510 name: neopinone def: "A morphinane alkaloid that has formula C18H19NO3." [] synonym: "3-methoxy-17-methyl-8,14-didehydro-4,5-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)CC=C35" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17?,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LJVKMVSYTWPNGA-UWPQDFKNBX" RELATED InChIKey [ChEBI:] synonym: "Neopinone" EXACT [KEGG COMPOUND:] xref: Beilstein:44050 "Beilstein Registry Number" xref: KEGG COMPOUND:C06172 "KEGG COMPOUND" is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_parent_hydride CHEBI:35649 ! morphinan [Term] id: CHEBI:7514 name: neostigmine alt_id: CHEBI:114126 def: "A compound comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor." [] synonym: "(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate" RELATED [ChemIDplus:] synonym: "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Trimethylammoniumphenyl N,N-dimethylcarbamate" RELATED [ChemIDplus:] synonym: "C12H19N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "Eustigmin" RELATED [ChemIDplus:] synonym: "Eustigmine" RELATED [ChemIDplus:] synonym: "InChI=1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ALWKGYPQUAPLQC-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "m-Trimethylammoniumphenyldimethylcarbamate" RELATED [ChemIDplus:] synonym: "Prostigmine" RELATED [ChemIDplus:] synonym: "Vagostigmine" RELATED [ChemIDplus:] xref: ChemIDplus:3615946 "Beilstein Registry Number" xref: ChemIDplus:59-99-4 "CAS Registry Number" xref: KEGG DRUG:D08261 "KEGG DRUG" is_a: CHEBI:23003 ! carbamate ester relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:7516 name: neostigmine methyl sulfate is_a: CHEBI:38018 ! arylammonium sulfate salt relationship: has_functional_parent CHEBI:7514 ! neostigmine relationship: has_role CHEBI:37733 ! cholinesterase inhibitor [Term] id: CHEBI:7521 name: nereistoxin def: "Toxin isolated from marine segmented worm, Lumbriconereis heterodopa." [] synonym: "C5H11NS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DSOOGBGKEWZRIH-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-1,2-dithiolan-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nereistoxin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1421129 "Beilstein Registry Number" xref: ChemIDplus:1631-58-9 "CAS Registry Number" xref: KEGG COMPOUND:1631-58-9 "CAS Registry Number" xref: KEGG COMPOUND:C11474 "KEGG COMPOUND" is_a: CHEBI:39192 ! dithiolanes relationship: has_role CHEBI:27026 ! toxin [Term] id: CHEBI:7522 name: neriifolin alt_id: CHEBI:605366 def: "A cardenolide glycoside that has formula C30H46O8." [] synonym: "3beta-(6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "C30H46O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Digitoxigenin 3-(alpha-L-thevetoside)" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VPUNMTHWNSJUOG-BAOINKAIBH" RELATED InChIKey [ChEBI:] synonym: "Neriifolin" EXACT [KEGG COMPOUND:] xref: Beilstein:100752 "Beilstein Registry Number" xref: ChemIDplus:466-07-9 "CAS Registry Number" xref: KEGG COMPOUND:466-07-9 "CAS Registry Number" xref: KEGG COMPOUND:C08876 "KEGG COMPOUND" is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_functional_parent CHEBI:42219 ! digitoxigenin relationship: has_role CHEBI:38147 ! cardiotonic drug [Term] id: CHEBI:7524 name: nerolidol is_a: CHEBI:36757 ! farnesane sesquiterpenoid [Term] id: CHEBI:7525 name: nerolidyl diphosphate is_a: CHEBI:37531 ! polyprenol diphosphate relationship: has_functional_parent CHEBI:7524 ! nerolidol [Term] id: CHEBI:7528 name: netilmycin def: "A beta-L-arabinoside that has formula C21H41N5O7." [] synonym: "(1S,2S,3R,4S,6R)-4-amino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-N-Ethylsisomicin" RELATED [ChemIDplus:] synonym: "C21H41N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZBGPYVZLYBDXKO-HILBYHGXBS" RELATED InChIKey [ChEBI:] synonym: "Netilmicin" RELATED [KEGG COMPOUND:] synonym: "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N(1)-ethyl-D-streptamine" RELATED [ChemIDplus:] xref: ChemIDplus:56391-56-1 "CAS Registry Number" xref: KEGG COMPOUND:56391-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C07657 "KEGG COMPOUND" is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic is_a: CHEBI:28079 ! beta-L-arabinoside relationship: has_functional_parent CHEBI:27955 ! streptamine [Term] id: CHEBI:7529 name: netilmicin sulfate is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:7528 ! netilmycin [Term] id: CHEBI:7539 name: 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid def: "A neuraminic acid that has formula C9H17NO8." [] synonym: "5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG COMPOUND:] synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "C9H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=CERZMXAJYMMUDR-SWTKVMAYDE" RELATED InChIKey [ChEBI:] synonym: "Neuraminic acid" RELATED [KEGG COMPOUND:] xref: Beilstein:5566098 "Beilstein Registry Number" xref: KEGG COMPOUND:114-04-5 "CAS Registry Number" xref: KEGG COMPOUND:C06469 "KEGG COMPOUND" is_a: CHEBI:49018 ! neuraminic acid [Term] id: CHEBI:7542 name: neurotensin def: "A polypeptide that has formula C78H121N21O20." [] synonym: "5-oxo-L-prolyl-L-leucyl-L-tyrosyl-L-alpha-glutamyl-L-asparaginyl-L-lysyl-L-prolyl-L-arginyl-L-arginyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "3)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glup-(1->3)-D-Glu" RELATED [JCBN:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YGEHCIVVZVBCLE-NIKVEEOSBF" RELATED InChIKey [ChEBI:] synonym: "Nigerose" EXACT [KEGG COMPOUND:] synonym: "Sakebiose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:497-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C01518 "KEGG COMPOUND" is_a: CHEBI:24405 ! glycosylglucose [Term] id: CHEBI:7573 name: nilutamide alt_id: CHEBI:349414 def: "An imidazolidinone that has formula C12H10F3N3O4." [] synonym: "5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin" RELATED [ChemIDplus:] synonym: "5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10F3N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)NC(=O)N(c2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=XWXYUMMDTVBTOU-WYUMXYHSCQ" RELATED InChIKey [ChEBI:] synonym: "Nilandron" RELATED BRAND_NAME [DrugBank:] synonym: "nilutamida" RELATED INN [ChemIDplus:] synonym: "Nilutamide" EXACT [KEGG COMPOUND:] synonym: "nilutamide" RELATED INN [KEGG DRUG:] synonym: "nilutamidum" RELATED INN [ChemIDplus:] xref: Beilstein:841906 "Beilstein Registry Number" xref: ChemIDplus:63612-50-0 "CAS Registry Number" xref: DrugBank:DB00665 "DrugBank" xref: KEGG COMPOUND:63612-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C08164 "KEGG COMPOUND" xref: KEGG DRUG:D00965 "KEGG DRUG" xref: Patent:DE2649925 "Patent" xref: Patent:US4097578 "Patent" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:55370 ! imidazolidinone relationship: has_role CHEBI:35497 ! androgen antagonist relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:7576 name: nimustine hydrochloride def: "A nitrosamine that has formula C9H13ClN6O2.HCl." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ACNU" RELATED [KEGG COMPOUND:] synonym: "C9H13ClN6O2.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H/f/h13H,11H2;" RELATED InChI [ChEBI:] synonym: "InChIKey=KPMKNHGAPDCYLP-BDSWMCMACG" RELATED InChIKey [ChEBI:] synonym: "Nimustine hydrochloride" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:55661-38-6 "CAS Registry Number" xref: KEGG COMPOUND:C11276 "KEGG COMPOUND" is_a: CHEBI:35803 ! nitrosamine is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:28306 ! semicarbazide [Term] id: CHEBI:7579 name: (6S,7R)-2-azaspiro[5.5]undecan-7-ol def: "An azaspiro compound that has formula C10H19NO." [] synonym: "(6S,7R)-2-azaspiro[5.5]undecan-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=POCJOGNVFHPZNS-ZJUUUORDBJ" RELATED InChIKey [ChEBI:] synonym: "Nitramine" RELATED [KEGG COMPOUND:] synonym: "O[C@@H]1CCCC[C@@]11CCCNC1" RELATED SMILES [ChEBI:] xref: Beilstein:5241406 "Beilstein Registry Number" xref: KEGG COMPOUND:49620-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C10163 "KEGG COMPOUND" is_a: CHEBI:35624 ! azaspiro compound [Term] id: CHEBI:7586 name: nitro blue tetrazolium(2+) def: "A tetrazole that has formula C40H30N10O6." [] synonym: "3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium]" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H30N10O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)N(=O)=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)N(=O)=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2" RELATED InChI [ChEBI:] synonym: "InChIKey=JPXMTWWFLBLUCD-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: Beilstein:3901982 "Beilstein Registry Number" xref: Beilstein:4121666 "Beilstein Registry Number" is_a: CHEBI:35689 ! tetrazoles [Term] id: CHEBI:7587 name: nitroalkane synonym: "Nitroalkan" RELATED [ChEBI:] synonym: "nitroalkane" EXACT [UniProt:] synonym: "Nitroalkane" EXACT [KEGG COMPOUND:] synonym: "nitroalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitroparaffin" RELATED [ChEBI:] synonym: "NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06058 "KEGG COMPOUND" is_a: CHEBI:51129 ! nitrohydrocarbon [Term] id: CHEBI:7591 name: nitrofurantoin is_a: CHEBI:24129 ! furans is_a: CHEBI:24628 ! imidazolidine-2,4-dione is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:7596 name: nitroprusside def: "An iron coordination entity that has formula C5FeN6O." [] synonym: "[Fe(CN)5(NO)](2-)" RELATED [IUPAC:] synonym: "C5FeN6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=ASPOIVQEUUCDQT-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Nitroferricyanide" RELATED [ChemIDplus:] synonym: "Nitroprusside" EXACT [KEGG COMPOUND:] synonym: "O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:15078-28-1 "CAS Registry Number" xref: KEGG COMPOUND:15078-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C07269 "KEGG COMPOUND" xref: MolBase:329 "MolBase" is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:7609 name: nomilin is_a: CHEBI:39434 ! limonoid [Term] id: CHEBI:7610 name: (2E,6Z)-nona-2,6-dienal def: "An enal that has formula C9H14O." [] synonym: "(2E,6Z)-2,6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6Z)-nona-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z)-2,6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "2,6-Nonadienal, (2E,6Z)-" RELATED [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\CC\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "C9H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "cucumber aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+" RELATED InChI [ChEBI:] synonym: "InChIKey=HZYHMHHBBBSGHB-ODYTWBPABQ" RELATED InChIKey [ChEBI:] synonym: "Nona-2,6-dienal" RELATED [KEGG COMPOUND:] synonym: "trans-2,cis-6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "violet leaf aldehyde" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1720979 "Beilstein Registry Number" xref: ChemIDplus:1720980 "Beilstein Registry Number" xref: ChemIDplus:557-48-2 "CAS Registry Number" xref: KEGG COMPOUND:557-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C08499 "KEGG COMPOUND" xref: NIST Chemistry WebBook:557-48-2 "CAS Registry Number" is_a: CHEBI:51688 ! enal [Term] id: CHEBI:7611 name: nonacosan-10-ol def: "A fatty alcohol that has formula C29H60O." [] synonym: "C29H60O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CPGCVOVWHCWVTP-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1727225 "Beilstein Registry Number" xref: Beilstein:1790020 "Beilstein Registry Number" xref: ChemIDplus:2606-50-0 "CAS Registry Number" xref: KEGG COMPOUND:2606-50-0 "CAS Registry Number" is_a: CHEBI:24026 ! fatty alcohol relationship: has_parent_hydride CHEBI:7613 ! nonacosane [Term] id: CHEBI:7612 name: nonacosan-10-one def: "A dialkyl ketone that has formula C29H58O." [] synonym: "C29H58O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "Ginnone" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZPVRGRJHOPAZOE-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Nonacosan-10-one" EXACT [KEGG COMPOUND:] synonym: "nonacosan-10-one" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:1799788 "Beilstein Registry Number" xref: KEGG COMPOUND:504-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C08386 "KEGG COMPOUND" is_a: CHEBI:18044 ! dialkyl ketone relationship: has_parent_hydride CHEBI:7613 ! nonacosane [Term] id: CHEBI:7613 name: nonacosane alt_id: CHEBI:539356 def: "An alkane that has formula C29H60." [] synonym: "C29H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]27-CH3" RELATED [IUPAC:] synonym: "InChI=1/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IGGUPRCHHJZPBS-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "n-nonacosane" RELATED [NIST Chemistry WebBook:] synonym: "nonacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonacosane" EXACT [KEGG COMPOUND:] xref: Beilstein:1724922 "Beilstein Registry Number" xref: ChemIDplus:630-03-5 "CAS Registry Number" xref: KEGG COMPOUND:630-03-5 "CAS Registry Number" xref: KEGG COMPOUND:C08384 "KEGG COMPOUND" xref: LIPID MAPS:LMFA11000005 "LIPID MAPS instance" xref: NIST Chemistry WebBook:630-03-5 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:7621 name: norajmaline synonym: "22-norajmalan-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "C19H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIOAYNMZFIHQNS-DEKAJGEMBM" RELATED InChIKey [ChEBI:] synonym: "Norajmaline" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C11810 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28462 ! ajmaline [Term] id: CHEBI:7627 name: norethisterone alt_id: CHEBI:287962 def: "A 17beta-hydroxy steroid that has formula C20H26O2." [] synonym: "17-ethynyl-17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-ethinyl-19-nortestosterone" RELATED [NIST Chemistry WebBook:] synonym: "17alpha-ethinylestra-4-en-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17alpha-ethynyl-19-nor-4-androsten-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17beta-hydroxy-19-norpregn-4-en-20-yn-3-one" RELATED [NIST Chemistry WebBook:] synonym: "19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one" RELATED [KEGG COMPOUND:] synonym: "19-nor-17alpha-ethynyltestosterone" RELATED [NIST Chemistry WebBook:] synonym: "19-Norethisterone" RELATED [KEGG COMPOUND:] synonym: "4-estren-17alpha-ethynyl-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4(O)C#C" RELATED SMILES [ChEBI:] synonym: "C20H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Camila" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VIKNJXKGJWUCNN-XGXHKTLJBN" RELATED InChIKey [ChEBI:] synonym: "Micronor" RELATED [KEGG DRUG:] synonym: "Norethindrone" RELATED [KEGG COMPOUND:] synonym: "Norethisteron" RELATED [ChemIDplus:] synonym: "norethisterone" RELATED INN [KEGG DRUG:] synonym: "norethisterone" RELATED INN [ChEBI:] synonym: "norethisteronum" RELATED INN [ChemIDplus:] synonym: "noretisterona" RELATED INN [ChemIDplus:] synonym: "Primolut-N" RELATED [KEGG DRUG:] xref: ChemIDplus:1915671 "Beilstein Registry Number" xref: ChemIDplus:68-22-4 "CAS Registry Number" xref: DrugBank:DB00717 "DrugBank" xref: KEGG COMPOUND:68-22-4 "CAS Registry Number" xref: KEGG COMPOUND:C05028 "KEGG COMPOUND" xref: KEGG DRUG:D00182 "KEGG DRUG" xref: LIPID MAPS:LMST02030097 "LIPID MAPS instance" xref: NIST Chemistry WebBook:68-22-4 "CAS Registry Number" xref: Patent:US2744122 "Patent" xref: Patent:US2849462 "Patent" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:49326 ! synthetic oral contraceptive [Term] id: CHEBI:763 name: algestone def: "A 16alpha-hydroxy steroid that has formula C21H30O4." [] synonym: "16alpha,17-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "algestona" RELATED INN [ChemIDplus:] synonym: "Algestone" EXACT [KEGG COMPOUND:] synonym: "algestone" RELATED INN [ChemIDplus:] synonym: "algestonum" RELATED INN [ChemIDplus:] synonym: "Alphasone" RELATED [ChemIDplus:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXDWHYOBSJTRJU-SRWWVFQWBZ" RELATED InChIKey [ChEBI:] xref: Beilstein:3165175 "Beilstein Registry Number" xref: ChemIDplus:595-77-7 "CAS Registry Number" xref: KEGG COMPOUND:595-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C06391 "KEGG COMPOUND" is_a: CHEBI:16799 ! 16alpha-hydroxy steroid is_a: CHEBI:36838 ! 17-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane [Term] id: CHEBI:7630 name: norgestrel def: "A 17-hydroxy steroid that has formula C21H28O2." [] synonym: "17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WWYNJERNGUHSAO-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "LD norgestrel" RELATED [ChemIDplus:] synonym: "Methylnorethindrone" RELATED [ChemIDplus:] synonym: "norgestrel" RELATED INN [ChEBI:] synonym: "Norgestrel" EXACT [KEGG COMPOUND:] synonym: "norgestrelum" RELATED INN [ChEBI:] xref: Beilstein:4149572 "Beilstein Registry Number" xref: ChemIDplus:6533-00-2 "CAS Registry Number" xref: DrugBank:DB00506 "DrugBank" xref: KEGG COMPOUND:C08153 "KEGG COMPOUND" xref: KEGG DRUG:D00954 "KEGG DRUG" xref: Patent:BE623844 "Patent" xref: Patent:US3959322 "Patent" is_a: CHEBI:36838 ! 17-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid [Term] id: CHEBI:7635 name: 2-hydroxychrysophanol alt_id: CHEBI:420631 synonym: "1,2,8-trihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxychrysophanol" EXACT [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CQNVSNFEXPKHGW-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Norobtusifolin" RELATED [KEGG COMPOUND:] xref: Beilstein:3395003 "Beilstein Registry Number" xref: ChemIDplus:58322-78-4 "CAS Registry Number" xref: KEGG COMPOUND:58322-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C10379 "KEGG COMPOUND" xref: LIPID MAPS:LMPK13040011 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:3687 ! chrysophanol [Term] id: CHEBI:7640 name: nortriptyline alt_id: CHEBI:102262 def: "A tricyclic antidepressant that has formula C19H21N." [] synonym: "10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "Ateben" RELATED [ChemIDplus:] synonym: "Avantyl" RELATED [ChemIDplus:] synonym: "Aventyl" RELATED [ChemIDplus:] synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCC=C1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "demethylamitriptyline" RELATED [ChemIDplus:] synonym: "desmethylamitriptyline" RELATED [ChemIDplus:] synonym: "InChI=1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "Noritren" RELATED [ChemIDplus:] synonym: "Nortriptyline" EXACT [KEGG COMPOUND:] synonym: "Psychostyl" RELATED [NIST Chemistry WebBook:] synonym: "Sensaval" RELATED [ChemIDplus:] xref: ChemIDplus:2216786 "Beilstein Registry Number" xref: ChemIDplus:72-69-5 "CAS Registry Number" xref: KEGG COMPOUND:72-69-5 "CAS Registry Number" xref: KEGG COMPOUND:C07274 "KEGG COMPOUND" xref: NIST Chemistry WebBook:72-69-5 "CAS Registry Number" is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_parent_hydride CHEBI:35642 ! dibenzo[a,d][7]annulene [Term] id: CHEBI:7660 name: nystatin def: "A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. The keto-form of nystatin A1." [] synonym: "(21<stereo>E</stereo>,23<stereo>E</stereo>,25<stereo>E</stereo>,27<stereo>E</stereo>,31<stereo>E</stereo>,33<stereo>E</stereo>)-20-[(3-amino-3,6-dideoxy-<stereo>D</stereo>-mannopyranosyl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxooxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H75NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\C(C)C(O)C1C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1/f/h61H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZDFDJJJGIRGMBE-AXSLEXJYDP" RELATED InChIKey [ChEBI:] synonym: "nystatin" RELATED INN [KEGG DRUG:] xref: DrugBank:DB00646 "DrugBank" xref: KEGG DRUG:D00202 "KEGG DRUG" xref: LIPID MAPS:LMPK06000001 "LIPID MAPS instance" is_a: CHEBI:59676 ! nystatins [Term] id: CHEBI:7671 name: O-acetylhomoserine synonym: "4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=FCXZBWSIAGGPCB-BGGKNDAXCB" RELATED InChIKey [ChEBI:] synonym: "O-Acetylhomoserine" EXACT [KEGG COMPOUND:] xref: Beilstein:4130890 "Beilstein Registry Number" xref: KEGG COMPOUND:C05700 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30653 ! homoserine [Term] id: CHEBI:7683 name: O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate is_a: CHEBI:27577 ! phosphoramidate ester is_a: CHEBI:36943 ! aryl phosphate is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:37773 ! organic phosphoramidate [Term] id: CHEBI:769 name: 16-methoxytabersonine synonym: "16-Methoxytabersonine" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C22H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AEXBRBWRPNGGEZ-FKBYEOEOBC" RELATED InChIKey [ChEBI:] synonym: "methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C11675 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16776 ! tabersonine [Term] id: CHEBI:771 name: 16alpha-hydroxypregnenolone def: "A hydroxypregnenolone that has formula C21H32O3." [] synonym: "(3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "16-alpha-Hydroxypregnenolone" RELATED [KEGG COMPOUND:] synonym: "3beta,16alpha-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZAKJZPQDUPCXSD-YRWKUUEZBI" RELATED InChIKey [ChEBI:] xref: Beilstein:3215687 "Beilstein Registry Number" xref: ChemIDplus:520-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C06390 "KEGG COMPOUND" is_a: CHEBI:16799 ! 16alpha-hydroxy steroid is_a: CHEBI:36730 ! hydroxypregnenolone is_a: CHEBI:36836 ! 3beta-hydroxy steroid relationship: has_functional_parent CHEBI:16581 ! pregnenolone [Term] id: CHEBI:7719 name: ochratoxin A def: "A phenylalanine derivative that has formula C20H18ClNO6." [] synonym: "(-)-N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine" RELATED [ChemIDplus:] synonym: "(R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine" RELATED [ChemIDplus:] synonym: "C20H18ClNO6" RELATED FORMULA [ChEBI:] synonym: "C20H18ClNO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1/f/h22,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=RWQKHEORZBHNRI-RKENYTOSDR" RELATED InChIKey [ChEBI:] synonym: "N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine" RELATED [ChemIDplus:] synonym: "N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ochratoxin A" EXACT [KEGG COMPOUND:] xref: Beilstein:1301486 "Beilstein Registry Number" xref: ChemIDplus:303-47-9 "CAS Registry Number" xref: KEGG COMPOUND:303-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C09955 "KEGG COMPOUND" is_a: CHEBI:25985 ! phenylalanine derivative relationship: has_role CHEBI:35554 ! cardiovascular drug relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:7725 name: octanoyl-[acyl-carrier protein] synonym: "C8H15OSR" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)S[*]" RELATED SMILES [ChEBI:] synonym: "Octanoyl-[acp]" RELATED [KEGG COMPOUND:] synonym: "Octanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05752 "KEGG COMPOUND" xref: LIPID MAPS:LMFA07060010 "LIPID MAPS instance" is_a: CHEBI:16018 ! acyl-[acyl-carrier protein] relationship: has_part CHEBI:25650 ! octanoyl group [Term] id: CHEBI:7726 name: octreotide is_a: CHEBI:24613 ! homodetic cyclic peptide relationship: has_role CHEBI:51060 ! hormone agonist [Term] id: CHEBI:7731 name: ofloxacin alt_id: CHEBI:100146 def: "A synthetic fluoroquinolone antibacterial agent that inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication." [] synonym: "8-Fluoro-3-methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid" RELATED [ChEMBL:] synonym: "9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20FN3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=GSDSWSVVBLHKDQ-LQFNOIFHCT" RELATED InChIKey [ChEBI:] synonym: "ofloxacin" RELATED INN [KEGG DRUG:] synonym: "OFLX" RELATED [KEGG DRUG:] xref: CiteXplore:11710934 "PubMed citation" xref: DrugBank:DB01165 "DrugBank" xref: KEGG COMPOUND:82419-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C07321 "KEGG COMPOUND" xref: KEGG DRUG:D00453 "KEGG DRUG" is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:53665 ! oxazinoquinoline [Term] id: CHEBI:7735 name: olanzapine alt_id: CHEBI:134197 def: "A benzodiazepine that has formula C17H20N4S." [] synonym: "2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20N4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KVWDHTXUZHCGIO-UHFFFAOYAQ" RELATED InChIKey [ChEBI:] synonym: "olanzapina" RELATED INN [ChEBI:] synonym: "Olanzapine" EXACT [KEGG COMPOUND:] synonym: "olanzapine" RELATED INN [ChEBI:] synonym: "olanzapinum" RELATED INN [ChEBI:] synonym: "Zyprexa" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:132539-06-1 "CAS Registry Number" xref: DrugBank:DB00334 "DrugBank" xref: KEGG COMPOUND:C07322 "KEGG COMPOUND" xref: KEGG DRUG:D00454 "KEGG DRUG" xref: Patent:EP454436 "Patent" xref: Patent:US5229382 "Patent" is_a: CHEBI:22720 ! benzodiazepine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:7754 name: oligonucleotide is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:7772 name: omeprazole def: "A benzimidazole that has formula C17H19N3O3S." [] synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" RELATED [ChEBI:] synonym: "Antra" RELATED BRAND_NAME [DrugBank:] synonym: "Audazol" RELATED BRAND_NAME [DrugBank:] synonym: "Belmazol" RELATED BRAND_NAME [DrugBank:] synonym: "C17H19N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ceprandal" RELATED BRAND_NAME [DrugBank:] synonym: "COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C" RELATED SMILES [ChEBI:] synonym: "Danlox" RELATED BRAND_NAME [DrugBank:] synonym: "Desec" RELATED BRAND_NAME [DrugBank:] synonym: "Elgam" RELATED BRAND_NAME [DrugBank:] synonym: "Emeproton" RELATED BRAND_NAME [DrugBank:] synonym: "Gasec" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrimut" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=SUBDBMMJDZJVOS-LILDFLRNCA" RELATED InChIKey [ChEBI:] synonym: "Indurgan" RELATED BRAND_NAME [DrugBank:] synonym: "Inhibitron" RELATED BRAND_NAME [DrugBank:] synonym: "Losec" RELATED BRAND_NAME [DrugBank:] synonym: "Olit" RELATED BRAND_NAME [ChEBI:] synonym: "Omapren" RELATED BRAND_NAME [DrugBank:] synonym: "Omebeta" RELATED BRAND_NAME [DrugBank:] synonym: "OMEP" RELATED [DrugBank:] synonym: "omeprazol" RELATED INN [ChemIDplus:] synonym: "omeprazole" RELATED INN [ChemIDplus:] synonym: "omeprazolum" RELATED INN [ChemIDplus:] synonym: "Prazidec" RELATED BRAND_NAME [DrugBank:] synonym: "Procelac" RELATED BRAND_NAME [DrugBank:] synonym: "Sanamidol" RELATED BRAND_NAME [DrugBank:] synonym: "Ulceral" RELATED BRAND_NAME [DrugBank:] synonym: "Ulcesep" RELATED BRAND_NAME [DrugBank:] synonym: "Ultop" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:3628192 "Beilstein Registry Number" xref: ChemIDplus:73590-58-6 "CAS Registry Number" xref: KEGG COMPOUND:C07324 "KEGG COMPOUND" xref: KEGG DRUG:D00455 "KEGG DRUG" xref: Patent:EP5129 "Patent" xref: Patent:US4255431 "Patent" xref: Patent:US5693818 "Patent" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:26421 ! pyridines relationship: has_part CHEBI:50275 ! esomeprazol [Term] id: CHEBI:7775 name: ononin alt_id: CHEBI:563002 alt_id: CHEBI:565018 def: "A beta-D-glucoside that has formula C22H22O9." [] synonym: "3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O" RELATED SMILES [ChEBI:] synonym: "Formononetin glucoside" RELATED [ChemIDplus:] synonym: "InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MGJLSBDCWOSMHL-MIUGBVLSBD" RELATED InChIKey [ChEBI:] synonym: "Ononin" EXACT [KEGG COMPOUND:] xref: Beilstein:63067 "Beilstein Registry Number" xref: ChemIDplus:486-62-4 "CAS Registry Number" xref: KEGG COMPOUND:486-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C10509 "KEGG COMPOUND" is_a: CHEBI:22798 ! beta-D-glucoside relationship: has_functional_parent CHEBI:18088 ! formononetin [Term] id: CHEBI:7777 name: ophiobolin A alt_id: CHEBI:561961 alt_id: CHEBI:583238 synonym: "(18R)-14,18-epoxy-3-hydroxy-5-oxoophiobola-7,19-dien-25-al" RELATED [ChemIDplus:] synonym: "(18R)-3-hydroxy-5-oxo-14,18-epoxyophiobola-7,19-dien-25-al" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(C[C@H](C)[C@]2(CC[C@]3(C)C[C@@]4([H])[C@]([H])(C(=O)C[C@@]4(C)O)\\C(C=O)=C/C[C@@]23[H])O1)C=C(C)C" RELATED SMILES [ChEBI:] synonym: "C25H36O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "cochliobolin" RELATED [ChemIDplus:] synonym: "cochliobolin A" RELATED [ChemIDplus:] synonym: "InChI=1/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MWYYLZRWWNBROW-BDZRSQQBBD" RELATED InChIKey [ChEBI:] synonym: "ophiobolin" RELATED [ChemIDplus:] synonym: "Ophiobolin A" EXACT [KEGG COMPOUND:] xref: Beilstein:48792 "Beilstein Registry Number" xref: ChemIDplus:4611-05-6 "CAS Registry Number" xref: KEGG COMPOUND:4611-05-6 "CAS Registry Number" xref: KEGG COMPOUND:C09145 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0105050001 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:36552 ! ophiobolane [Term] id: CHEBI:7781 name: orientin alt_id: CHEBI:545860 alt_id: CHEBI:583798 def: "A C-glycosyl compound that has formula C21H20O11." [] synonym: "2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-beta-D-glucosylluteolin" RELATED [ChEBI:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLAPMLGJVGLZOV-VPRICQMDBN" RELATED InChIKey [ChEBI:] synonym: "Luteolin 8-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Orientin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:28608-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C10114 "KEGG COMPOUND" is_a: CHEBI:20857 ! C-glycosyl compound relationship: has_functional_parent CHEBI:15864 ! luteolin [Term] id: CHEBI:7798 name: oseltamivir alt_id: CHEBI:128675 alt_id: CHEBI:211746 alt_id: CHEBI:328121 alt_id: CHEBI:42582 alt_id: CHEBI:585455 def: "A cyclohexenecarboxylate ester that has formula C16H28N2O4." [] synonym: "(-)-oseltamivir" RELATED [ChEBI:] synonym: "1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-" RELATED [ChemIDplus:] synonym: "Agucort" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C16H28N2O4" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1" RELATED SMILES [ChEBI:] synonym: "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate" RELATED [ChemIDplus:] synonym: "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "GS-4104" RELATED [ChemIDplus:] synonym: "HSDB 7433" RELATED [ChemIDplus:] synonym: "InChI=1/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=VSZGPKBBMSAYNT-HRPFSUSRDU" RELATED InChIKey [ChEBI:] synonym: "Oseltamivir" EXACT [KEGG COMPOUND:] synonym: "oseltamivir" RELATED INN [ChemIDplus:] synonym: "oseltamivir" RELATED INN [ChEBI:] synonym: "oseltamivirum" RELATED INN [ChEBI:] xref: Beilstein:8003908 "Beilstein Registry Number" xref: ChemIDplus:196618-13-0 "CAS Registry Number" xref: DrugBank:DB00198 "DrugBank" xref: KEGG COMPOUND:196618-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C08092 "KEGG COMPOUND" xref: KEGG DRUG:D08306 "KEGG DRUG" xref: Patent:US5763483 "Patent" is_a: CHEBI:37529 ! cyclohexenecarboxylate ester relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:52425 ! neuraminidase inhibitor [Term] id: CHEBI:7799 name: oseltamivir phosphate def: "A phosphate salt that has formula C16H28N2O4.H3O4P." [] synonym: "(3R-(3alpha,4beta,5alpha))-Ethyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)" RELATED [ChemIDplus:] synonym: "C16H28N2O4.H3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C16H31N2O8P" RELATED FORMULA [ChEBI:] synonym: "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)" RELATED [ChemIDplus:] synonym: "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1/f/h18H;1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=PGZUMBJQJWIWGJ-FZNHCTBFDF" RELATED InChIKey [ChEBI:] synonym: "OP(O)(O)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1" RELATED SMILES [ChEBI:] synonym: "Oseltamivir phosphate" EXACT [KEGG COMPOUND:] synonym: "Tamiflu" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:8101020 "Beilstein Registry Number" xref: ChemIDplus:204255-11-8 "CAS Registry Number" xref: DrugBank:DB00198 "DrugBank" xref: KEGG COMPOUND:C08093 "KEGG COMPOUND" xref: KEGG DRUG:D00900 "KEGG DRUG" is_a: CHEBI:37853 ! phosphate salt relationship: has_part CHEBI:7798 ! oseltamivir [Term] id: CHEBI:7809 name: oxacillin alt_id: CHEBI:156432 alt_id: CHEBI:417449 alt_id: CHEBI:471739 alt_id: CHEBI:656319 alt_id: CHEBI:658821 def: "A penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6." [] synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(5-methyl-3-phenyl-4-isoxazolyl)penicillin" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-3-phenyl-4-isoxazolyl-penicillin" RELATED [ChemIDplus:] synonym: "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid" RELATED [ChEBI:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1/f/h20,25H" RELATED InChI [ChEBI:] synonym: "InChIKey=UWYHMGVUTGAWSP-RYUVHSDCDI" RELATED InChIKey [ChEBI:] synonym: "Oxacillin" EXACT [KEGG COMPOUND:] synonym: "oxazocillin" RELATED [ChemIDplus:] xref: Beilstein:1093589 "Beilstein Registry Number" xref: ChemIDplus:66-79-5 "CAS Registry Number" xref: CiteXplore:8566082 "PubMed citation" xref: DrugBank:DB00713 "DrugBank" xref: KEGG COMPOUND:66-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C07334 "KEGG COMPOUND" xref: KEGG DRUG:D08307 "KEGG DRUG" xref: Patent:US2996501 "Patent" is_a: CHEBI:17334 ! penicillin relationship: has_role CHEBI:33282 ! antibacterial agent relationship: is_conjugate_acid_of CHEBI:52132 ! oxacillin(1-) [Term] id: CHEBI:7810 name: oxacillin sodium monohydrate def: "A hydrate that has formula C19H20N3NaO6S." [] synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C19H18N3O5S.Na.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C19H20N3NaO6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1/fC19H18N3O5S.Na.H2O/h20H;;/q-1;m;" RELATED InChI [ChEBI:] synonym: "InChIKey=ZVIYWUUZWWBNMB-HRVIYEDYDY" RELATED InChIKey [ChEBI:] synonym: "Oxacillin sodium salt monohydrate" RELATED [KEGG COMPOUND:] synonym: "sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate hydrate" RELATED [ChEBI:] xref: KEGG DRUG:7240-38-2 "CAS Registry Number" xref: KEGG DRUG:D00929 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:52134 ! oxacillin sodium [Term] id: CHEBI:7814 name: 2-oxaloglutaric acid def: "A tricarboxylic acid that has formula C7H8O7." [] synonym: "1-oxobutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/f/h8,11,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=PYOHERBGXSPHQI-BEGVSOPACX" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CCC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Oxaloglutarate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05533 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:7815 name: oxalosuccinic acid def: "A tricarboxylic acid that has formula C6H6O7." [] synonym: "1-oxopropane-1,2,3-tricarboxylate" RELATED [IUBMB:] synonym: "1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=UFSCUAXLTRFIDC-IYIPOIQJCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)CC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Oxalbernsteinsaeure" RELATED [ChEBI:] synonym: "Oxalosuccinate" RELATED [KEGG COMPOUND:] synonym: "Oxalosuccinic acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:1948-82-9 "CAS Registry Number" xref: KEGG COMPOUND:C05379 "KEGG COMPOUND" is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_functional_parent CHEBI:30915 ! 2-oxoglutaric acid [Term] id: CHEBI:7820 name: oxandrolone def: "An oxa-steroid that has formula C19H30O3." [] synonym: "17beta-hydroxy-17alpha-methyl-2-oxa-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2" RELATED SMILES [ChEBI:] synonym: "C19H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QSLJIVKCVHQPLV-PEMPUTJUBY" RELATED InChIKey [ChEBI:] synonym: "oxandrolona" RELATED INN [ChemIDplus:] synonym: "Oxandrolone" EXACT [KEGG COMPOUND:] synonym: "oxandrolone" RELATED INN [KEGG DRUG:] synonym: "oxandrolonum" RELATED INN [ChemIDplus:] xref: Beilstein:5480667 "Beilstein Registry Number" xref: DrugBank:DB00621 "DrugBank" xref: KEGG DRUG:D00462 "KEGG DRUG" is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50786 ! anabolic androgenic steroid is_a: CHEBI:50917 ! oxa-steroid [Term] id: CHEBI:7823 name: oxazepam alt_id: CHEBI:116506 alt_id: CHEBI:529679 def: "A 1,4-benzodiazepinone that has formula C15H11ClN2O2." [] synonym: "(+-)-Oxazepam" RELATED [ChemIDplus:] synonym: "(RS)-Oxazepam" RELATED [ChemIDplus:] synonym: "7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=ADIMAYPTOBDMTL-HCKMINDGCL" RELATED InChIKey [ChEBI:] synonym: "OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "Oxazepam" EXACT [KEGG COMPOUND:] synonym: "Serax" RELATED [ChemIDplus:] synonym: "Tazepam" RELATED [ChemIDplus:] xref: ChemIDplus:604-75-1 "CAS Registry Number" xref: KEGG COMPOUND:604-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C07359 "KEGG COMPOUND" is_a: CHEBI:35500 ! 1,4-benzodiazepinone is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:783 name: (20R)-17alpha,20-dihydroxycholesterol def: "A 20-hydroxy steroid that has formula C27H46O3." [] synonym: "(20R)-cholest-5-ene-3beta,17alpha,20-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,20alpha-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PRZXKPDANWDCNC-IBQHSZKZBP" RELATED InChIKey [ChEBI:] xref: Beilstein:3086333 "Beilstein Registry Number" xref: KEGG COMPOUND:C05499 "KEGG COMPOUND" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:36854 ! 20-hydroxy steroid is_a: CHEBI:53030 ! oxysterol relationship: has_functional_parent CHEBI:16113 ! cholesterol [Term] id: CHEBI:7847 name: oxmetidine def: "A 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist." [] synonym: "5-(1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]pyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N5O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1[nH]cnc1CSCCNc1nc(=O)c(Cc2ccc3OCOc3c2)c[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)/f/h20-22H" RELATED InChI [ChEBI:] synonym: "InChIKey=YTBDPHYVGACIPC-BSJJUNIUCU" RELATED InChIKey [ChEBI:] synonym: "oxmetidina" RELATED INN [ChemIDplus:] synonym: "Oxmetidine" EXACT [KEGG COMPOUND:] synonym: "oxmetidine" RELATED INN [ChemIDplus:] synonym: "oxmetidinum" RELATED INN [ChemIDplus:] xref: Beilstein:1053269 "Beilstein Registry Number" xref: ChemIDplus:72830-39-8 "CAS Registry Number" xref: KEGG COMPOUND:72830-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C11803 "KEGG COMPOUND" is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:37961 ! H2-receptor antagonist relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:7849 name: oxolucidine B synonym: "(1R,2S,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aS,5R,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-4a-hydroxy-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline" RELATED [IUPAC:] synonym: "[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C30H49N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QRIZONDFXOOWTA-MREYPERPBF" RELATED InChIKey [ChEBI:] synonym: "Oxolucidine B" EXACT [KEGG COMPOUND:] synonym: "Serratanine B" RELATED [KEGG COMPOUND:] xref: ChemIDplus:71384-25-3 "CAS Registry Number" xref: KEGG COMPOUND:71384-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C09891 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:6556 ! lucidine B [Term] id: CHEBI:7852 name: oxycodone alt_id: CHEBI:127624 alt_id: CHEBI:148654 synonym: "(-)-14-Hydroxydihydrocodeinone" RELATED [ChemIDplus:] synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O" RELATED SMILES [ChEBI:] synonym: "Dihydro-14-hydroxycodeinone" RELATED [ChemIDplus:] synonym: "Dihydrohydroxycodeinone" RELATED [ChemIDplus:] synonym: "Dihydroxycodeinone" RELATED [ChemIDplus:] synonym: "InChI=1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BRUQQQPBMZOVGD-XFKAJCMBBP" RELATED InChIKey [ChEBI:] synonym: "oxicodona" RELATED INN [WHO MedNet:] synonym: "oxycodone" RELATED INN [WHO MedNet:] synonym: "Oxycodone" EXACT [KEGG COMPOUND:] synonym: "oxycodone" RELATED INN [ChemIDplus:] synonym: "oxycodonum" RELATED INN [WHO MedNet:] xref: Beilstein:43446 "Beilstein Registry Number" xref: ChemIDplus:76-42-6 "CAS Registry Number" xref: DrugBank:DB00497 "DrugBank" xref: KEGG COMPOUND:C08018 "KEGG COMPOUND" xref: KEGG DRUG:D05312 "KEGG DRUG" is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_parent_hydride CHEBI:35649 ! morphinan relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50136 ! mu-opioid agonist [Term] id: CHEBI:7853 name: oxyacanthine alt_id: CHEBI:623131 alt_id: CHEBI:623232 synonym: "6,6',7-trimethoxy-2,2'-dimethyloxyacanthan-12'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3" RELATED SMILES [ChEBI:] synonym: "C37H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HGNHIFJNOKGSKI-WDYNHAJCBQ" RELATED InChIKey [ChEBI:] synonym: "Oxyacanthine" EXACT [KEGG COMPOUND:] synonym: "oxycanthine" RELATED [ChemIDplus:] xref: Beilstein:78855 "Beilstein Registry Number" xref: ChemIDplus:548-40-3 "CAS Registry Number" xref: KEGG COMPOUND:548-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C09598 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36323 ! oxyacanthan [Term] id: CHEBI:7856 name: oxybutynin alt_id: CHEBI:329058 def: "A tertiary alcohol that has formula C22H31NO3." [] synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester" RELATED [ChemIDplus:] synonym: "4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Diethylamino-2-butinyl alpha-cyclohexylmandelat" RELATED [ChemIDplus:] synonym: "4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate" RELATED [ChemIDplus:] synonym: "Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester" RELATED [ChemIDplus:] synonym: "C22H31NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester" RELATED [ChemIDplus:] synonym: "InChI=1/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XIQVNETUBQGFHX-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "oxibutinina" RELATED INN [WHO MedNet:] synonym: "Oxybutynin" EXACT [KEGG COMPOUND:] synonym: "oxybutynin" RELATED INN [WHO MedNet:] synonym: "oxybutynine" RELATED INN [WHO MedNet:] synonym: "oxybutyninum" RELATED INN [WHO MedNet:] xref: Beilstein:2707356 "Beilstein Registry Number" xref: ChemIDplus:5633-20-5 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" xref: KEGG COMPOUND:C07360 "KEGG COMPOUND" xref: KEGG DRUG:D00465 "KEGG DRUG" xref: Patent:GB940540 "Patent" is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:7857 name: oxybutynin chloride def: "A hydrochloride that has formula C22H31NO3.HCl." [] synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolate hydrochloride" RELATED [ChemIDplus:] synonym: "4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C22H31NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H/fC22H31NO3.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SWIJYDAEGSIQPZ-KOEPISDTCW" RELATED InChIKey [ChEBI:] xref: Beilstein:4833152 "Beilstein Registry Number" xref: ChemIDplus:1508-65-2 "CAS Registry Number" xref: DrugBank:DB01062 "DrugBank" xref: KEGG DRUG:D00722 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:7856 ! oxybutynin [Term] id: CHEBI:7859 name: oxycodone hydrochloride def: "A hydrochloride that has formula C18H22ClNO4." [] synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "14-Hydroxydihydrocodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O" RELATED SMILES [ChEBI:] synonym: "C18H21NO4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H22ClNO4" RELATED FORMULA [ChEBI:] synonym: "Dihydrone hydrochloride" RELATED [ChemIDplus:] synonym: "Dihydrooxycodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "Dihydroxycodeinone hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1/fC18H21NO4.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MUZQPDBAOYKNLO-AEFGKYCMDB" RELATED InChIKey [ChEBI:] synonym: "Oxycodone HCl" RELATED [ChemIDplus:] synonym: "Oxycodone hydrochloride" EXACT [KEGG COMPOUND:] xref: ChemIDplus:124-90-3 "CAS Registry Number" xref: DrugBank:DB00497 "DrugBank" xref: KEGG COMPOUND:C08026 "KEGG COMPOUND" xref: KEGG DRUG:D00847 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:7852 ! oxycodone [Term] id: CHEBI:7861 name: oxyhemoglobin synonym: "oxyhaemoglobin" RELATED [ChEBI:] synonym: "Oxyhemoglobin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9061-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C05781 "KEGG COMPOUND" is_a: CHEBI:35143 ! hemoglobin [Term] id: CHEBI:7872 name: oxytocin alt_id: CHEBI:492195 alt_id: CHEBI:553528 synonym: "[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1/f/h48-54H,45-47H2" RELATED InChI [ChEBI:] synonym: "InChIKey=XNOPRXBHLZRZKH-ORQPBDEFDF" RELATED InChIKey [ChEBI:] is_a: CHEBI:24533 ! heterodetic cyclic peptide is_a: CHEBI:25905 ! peptide hormone [Term] id: CHEBI:7880 name: 9-[2-(phosphonomethoxy)ethyl]guanine is_a: CHEBI:36711 ! phosphoethanolamine relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:7907 name: pancuronium alt_id: CHEBI:340261 alt_id: CHEBI:406486 alt_id: CHEBI:569512 def: "A muscle relaxant with a steroidal structure." [] synonym: "3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1" RELATED SMILES [ChEBI:] synonym: "C35H60N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GVEAYVLWDAFXET-XGHATYIMBM" RELATED InChIKey [ChEBI:] xref: CiteXplore:6196640 "PubMed citation" is_a: CHEBI:47880 ! steroid ester relationship: has_role CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:791 name: 17beta-estradiol 17-glucosiduronic acid def: "A steroid glucosiduronic acid that has formula C24H32O8." [] synonym: "17beta-Estradiol 17-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C24H32O8" RELATED FORMULA [ChEBI:] synonym: "Estradiol-17beta-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Glucuronosylestradiol" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=MTKNDAQYHASLID-NIBFDZSMDN" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:1806-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C11237 "KEGG COMPOUND" is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:7912 name: panose def: "A trisaccharide that has formula C18H32O16." [] synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCLAHGAZPPEVDX-MQHGYYCBBZ" RELATED InChIKey [ChEBI:] synonym: "O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.4)-D-glucose" RELATED [ChemIDplus:] synonym: "Panose" EXACT [KEGG COMPOUND:] xref: Beilstein:100481 "Beilstein Registry Number" xref: KEGG COMPOUND:33401-87-5 "CAS Registry Number" xref: KEGG COMPOUND:C00713 "KEGG COMPOUND" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:7915 name: pantoprazole def: "A benzimidazole that has formula C16H15F2N3O4S." [] synonym: "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H15F2N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=IQPSEEYGBUAQFF-UYBDAZJACX" RELATED InChIKey [ChEBI:] synonym: "pantoprazol" RELATED INN [ChemIDplus:] synonym: "pantoprazole" RELATED INN [ChemIDplus:] synonym: "pantoprazolum" RELATED INN [ChemIDplus:] xref: Beilstein:5361474 "Beilstein Registry Number" xref: ChemIDplus:102625-70-7 "CAS Registry Number" xref: DrugBank:DB00213 "DrugBank" xref: KEGG COMPOUND:C11806 "KEGG COMPOUND" xref: KEGG DRUG:D05353 "KEGG DRUG" xref: Patent:EP166287 "Patent" xref: Patent:US4758579 "Patent" is_a: CHEBI:22715 ! benzimidazoles relationship: has_role CHEBI:49200 ! proton pump inhibitor relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: is_conjugate_acid_of CHEBI:50358 ! pantoprazole(1-) [Term] id: CHEBI:7916 name: pantothenic acid def: "The amide formed from pantoic acid and beta-alanine." [] synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=GHOKWGTUZJEAQD-QIQUEDJNCN" RELATED InChIKey [ChEBI:] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine" RELATED [ChEBI:] synonym: "Pantothenic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:1727062 "Beilstein Registry Number" xref: ChemIDplus:599-54-2 "CAS Registry Number" xref: DrugBank:DB01783 "DrugBank" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" xref: KEGG DRUG:D07413 "KEGG DRUG" is_a: CHEBI:25848 ! pantothenic acids [Term] id: CHEBI:792 name: 17beta-estradiol 3-sulfate 17-(beta-D-glucosiduronic acid) is_a: CHEBI:16158 ! steroid sulfate is_a: CHEBI:26763 ! steroid glucosiduronic acid relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:7922 name: Paramethasone is_a: CHEBI:50830 ! fluorinated steroid [Term] id: CHEBI:7931 name: paricalcitol def: "A seco-cholestane that has formula C27H44O3." [] synonym: "(1R,3R,7E)-17beta-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Nor-1alpha,25-dihydroxyvitamin D2" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3)[C@H](C)\\C=C\\[C@H](C)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPKAHTKRCLCHEA-UBFJEZKGBX" RELATED InChIKey [ChEBI:] synonym: "Paricalcitol" EXACT [KEGG COMPOUND:] synonym: "paricalcitol" RELATED INN [KEGG DRUG:] synonym: "Zemplar" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:131918-61-1 "CAS Registry Number" xref: DrugBank:DB00910 "DrugBank" xref: KEGG COMPOUND:131918-61-1 "CAS Registry Number" xref: KEGG COMPOUND:C08127 "KEGG COMPOUND" xref: KEGG DRUG:D00930 "KEGG DRUG" xref: Patent:EP387077 "Patent" xref: Patent:US5587497 "Patent" is_a: CHEBI:36818 ! seco-cholestane is_a: CHEBI:36853 ! hydroxy seco-steroid relationship: has_functional_parent CHEBI:28934 ! vitamin D2 relationship: has_role CHEBI:50827 ! antiparathyroid drug [Term] id: CHEBI:7934 name: paromomycin is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic relationship: has_functional_parent CHEBI:27955 ! streptamine [Term] id: CHEBI:7935 name: paromomycin sulfate is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:7934 ! paromomycin [Term] id: CHEBI:7936 name: paroxetine alt_id: CHEBI:106643 alt_id: CHEBI:558890 synonym: "(-)-(3S,4R)-4-(p-fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine" RELATED [ChemIDplus:] synonym: "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine" RELATED [ChemIDplus:] synonym: "[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AHOUBRCZNHFOSL-YOEHRIQHBL" RELATED InChIKey [ChEBI:] synonym: "Paroxetine" EXACT [KEGG COMPOUND:] xref: Beilstein:7467879 "Beilstein Registry Number" xref: ChemIDplus:61869-08-7 "CAS Registry Number" xref: KEGG COMPOUND:61869-08-7 "CAS Registry Number" xref: KEGG COMPOUND:C07415 "KEGG COMPOUND" xref: KEGG DRUG:D02362 "KEGG DRUG" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38298 ! benzodioxoles relationship: has_functional_parent CHEBI:5115 ! monofluorobenzene relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:7939 name: parthenolide def: "A sesquiterpene lactone and active principle of feverfew." [] synonym: "(-)-Parthenolide" RELATED [ChemIDplus:] synonym: "(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC\\C(C)=C\\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C" RELATED SMILES [ChEBI:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=KTEXNACQROZXEV-PVLRGYAZBM" RELATED InChIKey [ChEBI:] synonym: "Parthenolide" EXACT [KEGG COMPOUND:] xref: Beilstein:3550011 "Beilstein Registry Number" xref: ChemIDplus:20554-84-1 "CAS Registry Number" xref: CiteXplore:17986299 "PubMed citation" xref: KEGG COMPOUND:20554-84-1 "CAS Registry Number" xref: KEGG COMPOUND:C07609 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:7947 name: pedalitin alt_id: CHEBI:589537 def: "A tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa." [] synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one" RELATED [ChEMBL:] synonym: "3',4',5,6-Tetrahydroxy-7-methoxyflavone" RELATED [ChemIDplus:] synonym: "C16H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=QWUHUBDKQQPMQG-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Pedalitin" EXACT [KEGG COMPOUND:] xref: Beilstein:1296526 "Beilstein Registry Number" xref: ChEMBL:18585047 "PubMed citation" xref: ChemIDplus:22384-63-0 "CAS Registry Number" xref: KEGG COMPOUND:22384-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C10119 "KEGG COMPOUND" is_a: CHEBI:38684 ! tetrahydroxyflavone relationship: has_role CHEBI:35634 ! xanthine oxidase inhibitor [Term] id: CHEBI:7954 name: penbutolol is_a: CHEBI:23981 ! ethanolamines [Term] id: CHEBI:7955 name: penbutolol sulfate is_a: CHEBI:38016 ! ethanolamine sulfate salt relationship: has_functional_parent CHEBI:7954 ! penbutolol relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist [Term] id: CHEBI:7959 name: D-penicillamine alt_id: CHEBI:469179 def: "A trisubstituted carboxylic acid with amino, methyl and sulfanyl substituents. Pharmaceutical form (L-form is toxic) of chelating agent used to treat heavy metal poisoning." [] synonym: "(-)-penicillamine" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-3-mercapto-3-methylbutanoic acid" RELATED [ChEMBL:] synonym: "(S)-3,3-dimethylcysteine" RELATED [ChemIDplus:] synonym: "3-mercapto-D-valine" RELATED [ChemIDplus:] synonym: "3-sulfanyl-D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(S)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Cuprimine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "D-(-)-penicillamine" RELATED [ChemIDplus:] synonym: "D-beta,beta-dimethylcysteine" RELATED [NIST Chemistry WebBook:] synonym: "D-Penamine" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "Depen" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] synonym: "InChIKey=VVNCNSJFMMFHPL-GFBCBKCJDA" RELATED InChIKey [ChEBI:] synonym: "PA" RELATED [ChEBI:] synonym: "penicilamina" RELATED INN [ChemIDplus:] synonym: "penicillamine" RELATED INN [KEGG DRUG:] synonym: "penicillaminum" RELATED INN [ChemIDplus:] xref: Beilstein:1722375 "Beilstein Registry Number" xref: ChemIDplus:52-67-5 "CAS Registry Number" xref: CiteXplore:10408968 "PubMed citation" xref: CiteXplore:1709917 "PubMed citation" xref: CiteXplore:2420897 "PubMed citation" xref: DrugBank:DB00859 "DrugBank" xref: KEGG COMPOUND:52-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C07418 "KEGG COMPOUND" xref: KEGG DRUG:D00496 "KEGG DRUG" xref: NIST Chemistry WebBook:52-67-5 "CAS Registry Number" is_a: CHEBI:50868 ! penicillamine relationship: is_enantiomer_of CHEBI:50869 ! L-penicillamine [Term] id: CHEBI:7963 name: benzylpenicillin potassium alt_id: CHEBI:326400 alt_id: CHEBI:544417 def: "Potassium salt of benzylpenicillin." [] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc3ccccc3)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "benzylpenicillin potassium salt" RELATED [ChemIDplus:] synonym: "benzylpenicilline potassique" RELATED [ChemIDplus:] synonym: "C16H17KN2O4S" RELATED FORMULA [ChEBI:] synonym: "C16H17N2O4S.K" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1/fC16H17N2O4S.K/h17H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=IYNDLOXRXUOGIU-SVHRTIOXDD" RELATED InChIKey [ChEBI:] synonym: "penicillin G K" RELATED [ChemIDplus:] synonym: "penicillin G potassium" RELATED [ChemIDplus:] synonym: "potassium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Potassium benzylpenicillin" RELATED [ChemIDplus:] synonym: "Potassium benzylpenicillinate" RELATED [ChemIDplus:] synonym: "Potassium penicillin G" RELATED [ChemIDplus:] synonym: "potassium salt of benzylpenicillin" RELATED [ChemIDplus:] xref: Beilstein:3832841 "Beilstein Registry Number" xref: ChEMBL:11063627 "PubMed citation" xref: ChemIDplus:113-98-4 "CAS Registry Number" xref: CiteXplore:1155304 "PubMed citation" xref: CiteXplore:6176550 "PubMed citation" xref: DrugBank:DB01053 "DrugBank" xref: KEGG DRUG:113-98-4 "CAS Registry Number" xref: KEGG DRUG:D01053 "KEGG DRUG" is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:51354 ! benzylpenicillin(1-) [Term] id: CHEBI:7967 name: phenoxymethylpenicillin potassium def: "An organic potassium salt that has formula C16H17N2O5S.K." [] synonym: "[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C16H17KN2O5S" RELATED FORMULA [ChEBI:] synonym: "C16H17N2O5S.K" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1/fC16H17N2O5S.K/h17H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HCTVWSOKIJULET-DZVAXMNFDU" RELATED InChIKey [ChEBI:] synonym: "Penicillin V potassium" RELATED [KEGG DRUG:] synonym: "Penicillin vk" RELATED [ChemIDplus:] synonym: "Phenoxymethylpenicillin potassium" EXACT [KEGG DRUG:] synonym: "potassium 2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:3899450 "Beilstein Registry Number" xref: ChemIDplus:132-98-9 "CAS Registry Number" xref: DrugBank:DB00417 "DrugBank" xref: KEGG DRUG:132-98-9 "CAS Registry Number" xref: KEGG DRUG:D00497 "KEGG DRUG" is_a: CHEBI:50394 ! organic potassium salt relationship: has_part CHEBI:51355 ! phenoxymethylpenicillin(1-) [Term] id: CHEBI:798 name: 19-hydroxytestosterone def: "A 19-hydroxy steroid that has formula C19H28O3." [] synonym: "17beta,19-dihydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta,19-Dihydroxyandrost-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "19-Hydroxytestosterone" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C19H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YLTCTXBDDHSLCS-KOUJMVCDBC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2126-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C05294 "KEGG COMPOUND" xref: LIPID MAPS:LMST02020070 "LIPID MAPS instance" is_a: CHEBI:36842 ! 19-hydroxy steroid relationship: has_functional_parent CHEBI:17347 ! testosterone [Term] id: CHEBI:7982 name: pentazocine is_a: CHEBI:39307 ! benzazocine [Term] id: CHEBI:7983 name: pentobarbital alt_id: CHEBI:102327 def: "Barbituric acid substituted at C-5 by ethyl and sec-pentyl groups." [] synonym: "5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [KEGG COMPOUND:] synonym: "5-ethyl-5-(1-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-ethyl-5-(sec-pentyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=WEXRUCMBJFQVBZ-BAINRFMOCL" RELATED InChIKey [ChEBI:] synonym: "Nembutal" RELATED [NIST Chemistry WebBook:] synonym: "Pentobarbital" EXACT [KEGG COMPOUND:] synonym: "Pentobarbitone" RELATED [ChemIDplus:] xref: Beilstein:87067 "Beilstein Registry Number" xref: ChEMBL:15324906 "PubMed citation" xref: ChEMBL:15801854 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:1977910 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:3599019 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:7154009 "PubMed citation" xref: ChEMBL:9016329 "PubMed citation" xref: ChEMBL:9599235 "PubMed citation" xref: ChemIDplus:76-74-4 "CAS Registry Number" xref: CiteXplore:2215478 "PubMed citation" xref: CiteXplore:3654008 "PubMed citation" xref: Gmelin:281792 "Gmelin Registry Number" xref: KEGG COMPOUND:76-74-4 "CAS Registry Number" xref: KEGG COMPOUND:C07422 "KEGG COMPOUND" xref: NIST Chemistry WebBook:76-74-4 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:799 name: 3,17-dioxoandrost-4-en-19-al def: "A 19-oxo steroid that has formula C19H24O3." [] synonym: "19-Aldehydo-4-androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "19-Aldoandrostenedione" RELATED [ChemIDplus:] synonym: "19-Keto-delta(4) androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "19-Oxo-delta(4) androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "19-Oxoandrost-4-ene-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "19-Oxoandrostendione" RELATED [KEGG COMPOUND:] synonym: "19-Oxoandrostenedione" RELATED [ChemIDplus:] synonym: "3,17-dioxoandrost-4-en-19-al" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Androstene-3,17-dione-19-al" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XRCFMDPVHKVRDJ-BGJMDTOEBR" RELATED InChIKey [ChEBI:] xref: ChemIDplus:968-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C05297 "KEGG COMPOUND" is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:38149 ! 19-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:50402 ! androstanoid [Term] id: CHEBI:8 name: (+)-8-hydroxycalamenene synonym: "(+)-8-Hydroxycalamenene" EXACT [KEGG COMPOUND:] synonym: "(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7betaH-cadina-1,3,5-trien-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@H](C)c2c(O)cc(C)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FDMKIGKOMRSCAW-NWDGAFQWBU" RELATED InChIKey [ChEBI:] xref: Beilstein:4671990 "Beilstein Registry Number" xref: Beilstein:5257045 "Beilstein Registry Number" xref: KEGG COMPOUND:88642-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C09938 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36513 ! cadinane [Term] id: CHEBI:8005 name: peptidoglycan def: "A glycosaminoglycan formed by alternating residues of D-glucosamine and either muramic acid {2-amino-3-O-[(S)-1-carboxyethyl]-2-deoxy-D-glucose} or L-talosaminuronic acid (2-amino-2-deoxy-L-taluronic acid), which are usually N-acetylated or N-glycoloylated. The carboxyl group of the muramic acid is commonly substituted by a peptide containing residues of both L- and D-amino acids, whereas that of L-talosaminuronic acid is substituted by a peptide consisting of L-amino acids only." [] synonym: "Mucopeptide" RELATED [KEGG COMPOUND:] synonym: "Murein" RELATED [KEGG COMPOUND:] synonym: "Peptideglycan" RELATED [KEGG COMPOUND:] synonym: "Peptidoglycan" EXACT [KEGG COMPOUND:] synonym: "peptidoglycan" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00889 "KEGG COMPOUND" is_a: CHEBI:18085 ! glycosaminoglycan [Term] id: CHEBI:8024 name: perindopril alt_id: CHEBI:553579 def: "An amino acid ester that has formula C19H32N2O5." [] synonym: "(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid" RELATED [IUPAC:] synonym: "[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "C19H32N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "ethyl N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvalinate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1/f/h23H" RELATED InChI [ChEBI:] synonym: "InChIKey=IPVQLZZIHOAWMC-ZILWVIQXDO" RELATED InChIKey [ChEBI:] xref: DrugBank:DB00790 "DrugBank" xref: KEGG COMPOUND:82834-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C07706 "KEGG COMPOUND" xref: KEGG DRUG:D03753 "KEGG DRUG" is_a: CHEBI:46668 ! amino acid ester relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor [Term] id: CHEBI:8025 name: perindopril erbumine def: "An addition compound that has formula C19H32N2O5.C4H11N." [] synonym: "(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)" RELATED [ChemIDplus:] synonym: "(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylic acid--2-methylpropan-2-amine (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3aS,7aS)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)" RELATED [ChEBI:] synonym: "Aceon" RELATED BRAND_NAME [DrugBank:] synonym: "C19H32N2O5.C4H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)N.[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1/f/h23H;" RELATED InChI [ChEBI:] synonym: "InChIKey=IYNMDWMQHSMDDE-AYQDLZNLDU" RELATED InChIKey [ChEBI:] synonym: "Perindopril erbumine" EXACT [KEGG COMPOUND:] xref: DrugBank:DB00790 "DrugBank" xref: KEGG COMPOUND:107133-36-8 "CAS Registry Number" xref: KEGG COMPOUND:C07707 "KEGG COMPOUND" xref: KEGG DRUG:D00624 "KEGG DRUG" is_a: CHEBI:35504 ! addition compound relationship: has_part CHEBI:44639 ! tert-butylamine relationship: has_part CHEBI:8024 ! perindopril [Term] id: CHEBI:8028 name: perphenazine alt_id: CHEBI:116505 def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position." [] synonym: "2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol" RELATED [NIST Chemistry WebBook:] synonym: "4-[3-(2-chlorophenothiazin-10-yl)propyl]-1-piperazineethanol" RELATED [NIST Chemistry WebBook:] synonym: "C21H26ClN3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chlorpiprazine" RELATED [ChemIDplus:] synonym: "gamma-(4-(beta-hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RGCVKNLCSQQDEP-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "perfenazina" RELATED INN [WHO MedNet:] synonym: "Perfenazine" RELATED [ChemIDplus:] synonym: "Perphenazin" RELATED [ChemIDplus:] synonym: "Perphenazine" EXACT [KEGG COMPOUND:] synonym: "perphenazine" RELATED INN [WHO MedNet:] synonym: "perphenazinum" RELATED INN [WHO MedNet:] synonym: "Trilafon" RELATED [ChemIDplus:] xref: Beilstein:54730 "Beilstein Registry Number" xref: ChemIDplus:58-39-9 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00850 "DrugBank" xref: KEGG COMPOUND:58-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C07427 "KEGG COMPOUND" xref: KEGG DRUG:D00503 "KEGG DRUG" xref: NIST Chemistry WebBook:58-39-9 "CAS Registry Number" xref: Patent:US2766235 "Patent" xref: Patent:US2860138 "Patent" is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46851 ! N-(2-hydroxyethyl)piperazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:8040 name: phalloidin def: "A homodetic bicyclic heptapeptide having a sulfide bridge." [] synonym: "(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0(3,11).0(4,9).0(16,20)]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2" RELATED SMILES [ChEBI:] synonym: "C35H48N8O11S" RELATED FORMULA [KEGG COMPOUND:] synonym: "cyclic(L-alanyl-D-threonyl-L-cysteinyl-cis-4-hydroxy-L-prolyl-L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl), cyclic (3,6)-sulfide" RELATED [ChemIDplus:] synonym: "InChI=1/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1/f/h36-40,42H" RELATED InChI [ChEBI:] synonym: "InChIKey=KPKZJLCSROULON-KSPSBOEYDH" RELATED InChIKey [ChEBI:] synonym: "Phalloidin" EXACT [KEGG COMPOUND:] synonym: "Phalloidine" RELATED [KEGG COMPOUND:] xref: Beilstein:4347460 "Beilstein Registry Number" xref: ChemIDplus:17466-45-4 "CAS Registry Number" xref: KEGG COMPOUND:17466-45-4 "CAS Registry Number" xref: KEGG COMPOUND:C08439 "KEGG COMPOUND" is_a: CHEBI:24613 ! homodetic cyclic peptide [Term] id: CHEBI:8050 name: phenacetin alt_id: CHEBI:116498 synonym: "1-Acetamido-4-ethoxybenzene" RELATED [ChemIDplus:] synonym: "4-Ethoxyacetanilide" RELATED [ChemIDplus:] synonym: "Acetophenetidin" RELATED [KEGG COMPOUND:] synonym: "Acetophenetidine" RELATED [DrugBank:] synonym: "Acetophenetin" RELATED [DrugBank:] synonym: "Acetphenetidin" RELATED [DrugBank:] synonym: "Achrocidin" RELATED BRAND_NAME [DrugBank:] synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccc(NC(C)=O)cc1" RELATED SMILES [ChEBI:] synonym: "Codempiral" RELATED BRAND_NAME [DrugBank:] synonym: "Commotional" RELATED BRAND_NAME [DrugBank:] synonym: "Contradol" RELATED BRAND_NAME [DrugBank:] synonym: "Contradouleur" RELATED BRAND_NAME [DrugBank:] synonym: "Fenacetina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CPJSUEIXXCENMM-WXRBYKJCCO" RELATED InChIKey [ChEBI:] synonym: "N-(4-ethoxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenacetin" EXACT [KEGG COMPOUND:] synonym: "phenacetin" RELATED INN [ChEBI:] synonym: "Phenacetine" RELATED INN [ChemIDplus:] synonym: "Phenacetinum" RELATED INN [ChemIDplus:] xref: ChemIDplus:62-44-2 "CAS Registry Number" xref: DrugBank:DB03783 "DrugBank" xref: KEGG COMPOUND:62-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C07591 "KEGG COMPOUND" xref: KEGG DRUG:D00569 "KEGG DRUG" xref: NIST Chemistry WebBook:62-44-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:28884 ! N-phenylacetamide relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:8055 name: 5-methylphenazinium methyl sulfate alt_id: CHEBI:203758 def: "An azaheterocycle sulfate salt that has formula C14H14N2O4S." [] synonym: "5-Methyl phenazine, methyl sulfate salt" RELATED [ChemIDplus:] synonym: "5-methylphenazin-5-ium methyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methylphenazine methylsulfate" RELATED [ChemIDplus:] synonym: "5-Methylphenazinium methyl sulphate" RELATED [KEGG COMPOUND:] synonym: "C13H11N2.CH3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C14H14N2O4S" RELATED FORMULA [ChEBI:] synonym: "COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1/fC13H11N2.CH3O4S/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXGJTUSBYWCRBK-QSEKQVMCCT" RELATED InChIKey [ChEBI:] synonym: "Methylphenazonium methosulfate" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulfate" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulfate" RELATED [KEGG COMPOUND:] synonym: "N-Methylphenazonium methosulphate" RELATED [ChemIDplus:] synonym: "Phenazine methosulfate" RELATED [KEGG COMPOUND:] synonym: "Phenazine methosulphate" RELATED [ChemIDplus:] synonym: "PMS" RELATED [ChemIDplus:] xref: Beilstein:3898869 "Beilstein Registry Number" xref: ChemIDplus:299-11-6 "CAS Registry Number" xref: KEGG COMPOUND:299-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C00200 "KEGG COMPOUND" is_a: CHEBI:38017 ! azaheterocycle sulfate salt is_a: CHEBI:39201 ! phenazines [Term] id: CHEBI:8056 name: phenazocine is_a: CHEBI:39307 ! benzazocine [Term] id: CHEBI:8066 name: phenindione alt_id: CHEBI:133727 def: "A diketone that has formula C15H10O2." [] synonym: "2-phenyl-1,3(2H)-Indenedione" RELATED [NIST Chemistry WebBook:] synonym: "2-phenyl-1,3-diketohydrindene" RELATED [NIST Chemistry WebBook:] synonym: "2-Phenyl-1,3-indandione" RELATED [KEGG COMPOUND:] synonym: "2-phenyl-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "fenindiona" RELATED INN [ChemIDplus:] synonym: "InChI=1/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] synonym: "InChIKey=NFBAXHOPROOJAW-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "O=C1C(C(=O)c2ccccc12)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Phenindione" EXACT [KEGG COMPOUND:] synonym: "phenindione" RELATED INN [ChEBI:] synonym: "phenindione" RELATED INN [ChemIDplus:] synonym: "phenindionum" RELATED INN [ChemIDplus:] synonym: "PID" RELATED [ChemIDplus:] xref: Beilstein:1911699 "Beilstein Registry Number" xref: ChemIDplus:83-12-5 "CAS Registry Number" xref: DrugBank:DB00498 "DrugBank" xref: KEGG COMPOUND:83-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C07584 "KEGG COMPOUND" xref: NIST Chemistry WebBook:83-12-5 "CAS Registry Number" is_a: CHEBI:46640 ! diketone relationship: has_parent_hydride CHEBI:37911 ! indane relationship: has_role CHEBI:50249 ! anticoagulant [Term] id: CHEBI:8069 name: phenobarbital alt_id: CHEBI:102217 alt_id: CHEBI:187996 alt_id: CHEBI:371082 alt_id: CHEBI:569425 alt_id: CHEBI:648453 def: "Barbituric acid substituted at C-5 by ethyl and phenyl groups." [] synonym: "5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione" RELATED [ChEMBL:] synonym: "5-Ethyl-5-phenylbarbituric acid" RELATED [ChemIDplus:] synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [ChEMBL:] synonym: "5-Phenyl-5-ethylbarbituric acid" RELATED [ChemIDplus:] synonym: "C12H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(C(=O)NC(=O)NC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=DDBREPKUVSBGFI-KGCNKATMCV" RELATED InChIKey [ChEBI:] synonym: "Luminal" RELATED BRAND_NAME [DrugBank:] synonym: "phenobarbital" RELATED INN [ChemIDplus:] synonym: "Phenobarbital" EXACT [KEGG COMPOUND:] synonym: "Phenobarbitol" RELATED [DrugBank:] synonym: "Phenobarbitone" RELATED [ChemIDplus:] synonym: "Phenobarbituric Acid" RELATED [DrugBank:] synonym: "Phenylaethylbarbitursaeure" RELATED [ChEBI:] synonym: "Phenylethylbarbiturate" RELATED [DrugBank:] synonym: "Phenylethylbarbituric Acid" RELATED [DrugBank:] synonym: "Phenylethylbarbitursaeure" RELATED [ChEBI:] synonym: "PHENYLETHYLMALONYLUREA" RELATED [ChEMBL:] xref: Beilstein:233363 "Beilstein Registry Number" xref: ChEMBL:10866370 "PubMed citation" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:11311072 "PubMed citation" xref: ChEMBL:12361404 "PubMed citation" xref: ChEMBL:12873507 "PubMed citation" xref: ChEMBL:1495012 "PubMed citation" xref: ChEMBL:15324906 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:16139502 "PubMed citation" xref: ChEMBL:16190747 "PubMed citation" xref: ChEMBL:16789751 "PubMed citation" xref: ChEMBL:16793262 "PubMed citation" xref: ChEMBL:1681105 "PubMed citation" xref: ChEMBL:17300161 "PubMed citation" xref: ChEMBL:17481896 "PubMed citation" xref: ChEMBL:17827020 "PubMed citation" xref: ChEMBL:17870541 "PubMed citation" xref: ChEMBL:1875341 "PubMed citation" xref: ChEMBL:1992141 "PubMed citation" xref: ChEMBL:2061925 "PubMed citation" xref: ChEMBL:2170646 "PubMed citation" xref: ChEMBL:2296016 "PubMed citation" xref: ChEMBL:2308141 "PubMed citation" xref: ChEMBL:2308142 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:2724304 "PubMed citation" xref: ChEMBL:3016269 "PubMed citation" xref: ChEMBL:3336019 "PubMed citation" xref: ChEMBL:3572984 "PubMed citation" xref: ChEMBL:3599019 "PubMed citation" xref: ChEMBL:3735320 "PubMed citation" xref: ChEMBL:3783589 "PubMed citation" xref: ChEMBL:3783590 "PubMed citation" xref: ChEMBL:3820228 "PubMed citation" xref: ChEMBL:3950916 "PubMed citation" xref: ChEMBL:3950919 "PubMed citation" xref: ChEMBL:4032429 "PubMed citation" xref: ChEMBL:6716399 "PubMed citation" xref: ChEMBL:6737420 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:7205879 "PubMed citation" xref: ChEMBL:7381857 "PubMed citation" xref: ChEMBL:7562939 "PubMed citation" xref: ChEMBL:7799408 "PubMed citation" xref: ChEMBL:8035421 "PubMed citation" xref: ChEMBL:8230125 "PubMed citation" xref: ChEMBL:8246220 "PubMed citation" xref: ChEMBL:8627613 "PubMed citation" xref: ChEMBL:8691481 "PubMed citation" xref: ChEMBL:9016327 "PubMed citation" xref: ChEMBL:9544213 "PubMed citation" xref: ChemIDplus:50-06-6 "CAS Registry Number" xref: CiteXplore:3654008 "PubMed citation" xref: DrugBank:DB01174 "DrugBank" xref: Gmelin:336231 "Gmelin Registry Number" xref: KEGG COMPOUND:50-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C07434 "KEGG COMPOUND" xref: KEGG DRUG:D00506 "KEGG DRUG" xref: NIST Chemistry WebBook:50-06-6 "CAS Registry Number" xref: Patent:US1025872 "Patent" is_a: CHEBI:22693 ! barbiturates relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:8070 name: phenobarbital sodium alt_id: CHEBI:195978 alt_id: CHEBI:350525 def: "A barbiturate." [] synonym: "5-Ethyl-5-phenylbarbituric acid sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].CCC1(C(=O)NC([O-])=NC1=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C12H11N2NaO3" RELATED FORMULA [ChEBI:] synonym: "C12H11N2O3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1/fC12H11N2O3.Na/h13H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WRLGYAWRGXKSKG-DZDUMAADCH" RELATED InChIKey [ChEBI:] synonym: "Luminal sodium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "phenobarbital sodique" RELATED INN [ChemIDplus:] synonym: "phenobarbital sodium" RELATED INN [ChemIDplus:] synonym: "Phenobarbital sodium salt" RELATED [ChemIDplus:] synonym: "phenobarbitalum natricum" RELATED INN [ChemIDplus:] synonym: "Phenyl-aethyl-barbitursaeure natrium" RELATED [ChemIDplus:] synonym: "sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium 5-ethyl-5-phenylbarbiturate" RELATED [ChemIDplus:] synonym: "Sodium luminal" RELATED [ChemIDplus:] synonym: "Sodium phenobarbital" RELATED [ChemIDplus:] synonym: "Sodium phenobarbitone" RELATED [ChemIDplus:] synonym: "Sodium phenobarbiturate" RELATED [ChemIDplus:] synonym: "Sodium phenylethylbarbiturate" RELATED [ChemIDplus:] synonym: "Sodium phenylethylmalonylurea" RELATED [ChemIDplus:] xref: Beilstein:3802044 "Beilstein Registry Number" xref: ChemIDplus:57-30-7 "CAS Registry Number" xref: CiteXplore:11994495 "PubMed citation" xref: CiteXplore:12569987 "PubMed citation" xref: KEGG DRUG:D00701 "KEGG DRUG" is_a: CHEBI:22693 ! barbiturates is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:8069 ! phenobarbital [Term] id: CHEBI:8075 name: phenoxyacetic acid alt_id: CHEBI:391546 def: "A monocarboxylic acid used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes." [] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=LCPDWSOZIOUXRV-BGGKNDAXCM" RELATED InChIKey [ChEBI:] synonym: "OC(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "phenoxacetic acid" RELATED [ChEBI:] synonym: "Phenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "phenoxyacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenoxyacetic acid" EXACT [KEGG COMPOUND:] synonym: "Phenoxyessigsaeure" RELATED [ChEBI:] synonym: "phenoxyethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "POA" RELATED [ChemIDplus:] xref: Beilstein:907949 "Beilstein Registry Number" xref: ChemIDplus:122-59-8 "CAS Registry Number" xref: CiteXplore:14687482 "PubMed citation" xref: Gmelin:142730 "Gmelin Registry Number" xref: KEGG COMPOUND:122-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C02181 "KEGG COMPOUND" xref: NIST Chemistry WebBook:122-59-8 "CAS Registry Number" is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:38846 ! phenoxyacetate [Term] id: CHEBI:8080 name: phentermine alt_id: CHEBI:553532 alt_id: CHEBI:589950 def: "A primary amine that has formula C10H15N." [] synonym: "2-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha-Dimethylphenethylamine" RELATED [KEGG COMPOUND:] synonym: "C10H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(N)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "fentermina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DHHVAGZRUROJKS-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "phentermine" RELATED INN [ChemIDplus:] synonym: "phenterminum" RELATED INN [ChemIDplus:] xref: Beilstein:0970319 "Beilstein Registry Number" xref: ChemIDplus:122-09-8 "CAS Registry Number" xref: DrugBank:DB00191 "DrugBank" xref: KEGG COMPOUND:C07438 "KEGG COMPOUND" xref: KEGG DRUG:D05458 "KEGG DRUG" xref: Patent:US2408345 "Patent" xref: Patent:US2590079 "Patent" is_a: CHEBI:32877 ! primary amine relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:37962 ! adrenergic agent relationship: has_role CHEBI:48560 ! dopaminergic agent relationship: has_role CHEBI:50507 ! appetite depressant relationship: is_conjugate_base_of CHEBI:50508 ! phentermine(1+) [Term] id: CHEBI:8082 name: phenyl acetate alt_id: CHEBI:163331 def: "An acetate ester that has formula C8H8O2." [] synonym: "Acetic acid,phenyl ester" RELATED [KEGG COMPOUND:] synonym: "Acetylphenol" RELATED [KEGG COMPOUND:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IPBVNPXQWQGGJP-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Phenol acetate" RELATED [ChemIDplus:] synonym: "Phenyl acetate" EXACT [KEGG COMPOUND:] synonym: "phenyl acetate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:636458 "Beilstein Registry Number" xref: KEGG COMPOUND:122-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C00548 "KEGG COMPOUND" xref: NIST Chemistry WebBook:122-79-2 "CAS Registry Number" is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:15882 ! phenol [Term] id: CHEBI:8087 name: N(2)-phenylacetylglutamine synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/f/h15,18H,14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=JFLIEFSWGNOPJJ-XVUUYXPACD" RELATED InChIKey [ChEBI:] synonym: "N(2)-(phenylacetyl)glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Phenylacetylglutamine" RELATED [KEGG COMPOUND:] xref: Beilstein:3212660 "Beilstein Registry Number" xref: KEGG COMPOUND:C05597 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28300 ! glutamine [Term] id: CHEBI:8092 name: 1,3-phenylenediamine def: "Benzene substituted at positions 1 and 3 with amino functions." [] synonym: "1,3-Benzenediamine" RELATED [KEGG COMPOUND:] synonym: "1,3-Diaminobenzene" RELATED [ChemIDplus:] synonym: "3-Aminoaniline" RELATED [ChemIDplus:] synonym: "3-Phenylenediamine" RELATED [ChemIDplus:] synonym: "benzene-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WZCQRUWWHSTZEM-UHFFFAOYAM" RELATED InChIKey [ChEBI:] synonym: "m-Diaminobenzene" RELATED [KEGG COMPOUND:] synonym: "m-Phenylenediamine" RELATED [KEGG COMPOUND:] synonym: "Nc1cccc(N)c1" RELATED SMILES [ChEBI:] xref: Beilstein:471357 "Beilstein Registry Number" xref: ChemIDplus:108-45-2 "CAS Registry Number" xref: CiteXplore:1395635 "PubMed citation" xref: KEGG COMPOUND:108-45-2 "CAS Registry Number" xref: KEGG COMPOUND:25265-76-3 "CAS Registry Number" xref: KEGG COMPOUND:C02454 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-45-2 "CAS Registry Number" is_a: CHEBI:51402 ! phenylenediamine [Term] id: CHEBI:8093 name: phenylephrine alt_id: CHEBI:319334 def: "A phenylethanolamine that has formula C9H13NO2." [] synonym: "(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-" RELATED [NIST Chemistry WebBook:] synonym: "Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-" RELATED [ChemIDplus:] synonym: "Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "fenilefrina" RELATED INN [ChemIDplus:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SONNWYBIRXJNDC-VIFPVBQEBB" RELATED InChIKey [ChEBI:] synonym: "l-(3-Hydroxyphenyl)-N-methylethanolamine" RELATED [NIST Chemistry WebBook:] synonym: "Phenylephrine" EXACT [KEGG COMPOUND:] synonym: "phenylephrine" RELATED INN [ChemIDplus:] synonym: "phenylephrinum" RELATED INN [ChemIDplus:] synonym: "R(-)-Phenylephrine" RELATED [ChemIDplus:] xref: ChemIDplus:59-42-7 "CAS Registry Number" xref: DrugBank:DB00388 "DrugBank" xref: KEGG COMPOUND:59-42-7 "CAS Registry Number" xref: KEGG COMPOUND:C07441 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-42-7 "CAS Registry Number" xref: Patent:US1932347 "Patent" xref: Patent:US1954389 "Patent" is_a: CHEBI:25990 ! phenylethanolamines relationship: has_role CHEBI:35569 ! alpha-adrenergic agonist relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:50267 ! protective agent relationship: has_role CHEBI:50513 ! mydriatic agent relationship: has_role CHEBI:50514 ! vasoconstrictor agent [Term] id: CHEBI:8094 name: phenylephrine hydrochloride def: "A hydrochloride that has formula C9H13NO2.HCl." [] synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CNC[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "C9H13NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C9H14ClNO2" RELATED FORMULA [ChEBI:] synonym: "Dionephrine" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1/fC9H13NO2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OCYSGIYOVXAGKQ-QLQBPHDDDQ" RELATED InChIKey [ChEBI:] synonym: "Mydfrin" RELATED BRAND_NAME [DrugBank:] synonym: "Neo-Synephrine" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:4158948 "Beilstein Registry Number" xref: ChemIDplus:61-76-7 "CAS Registry Number" xref: DrugBank:DB00388 "DrugBank" xref: KEGG DRUG:D00511 "KEGG DRUG" xref: Patent:US1932347 "Patent" xref: Patent:US1954389 "Patent" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8093 ! phenylephrine [Term] id: CHEBI:8100 name: 3-phenyllactate synonym: "2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOXXWSYKYCBWHO-IXJKMYCHCV" RELATED InChIKey [ChEBI:] synonym: "OC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:24996 ! lactate relationship: is_conjugate_base_of CHEBI:25998 ! 3-phenyllactic acid [Term] id: CHEBI:8102 name: phenylmethanesulfonyl fluoride alt_id: CHEBI:418453 def: "An acyl fluoride that has formula C7H7FO2S." [] synonym: "alpha-toluenesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "alpha-toluenesulphonyl fluoride" RELATED [ChemIDplus:] synonym: "Benzenemethanesulfonyl fluoride" RELATED [KEGG COMPOUND:] synonym: "C7H7FO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "FS(=O)(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:] synonym: "InChIKey=YBYRMVIVWMBXKQ-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "phenylmethanesulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylmethanesulfonyl fluoride" EXACT [KEGG COMPOUND:] synonym: "phenylmethylsulfonyl fluoride" RELATED [ChemIDplus:] synonym: "PMSF" RELATED [KEGG COMPOUND:] xref: ChemIDplus:2088311 "Beilstein Registry Number" xref: ChemIDplus:329-98-6 "CAS Registry Number" xref: KEGG COMPOUND:329-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C06747 "KEGG COMPOUND" is_a: CHEBI:38110 ! acyl fluoride relationship: has_functional_parent CHEBI:38112 ! phenylmethanesulfonic acid [Term] id: CHEBI:8107 name: phenytoin alt_id: CHEBI:100921 def: "A compound whose structure comprises an imidazolidine core with 2,4-dioxo and 5-diphenyl substituents." [] synonym: "5,5-Diphenyl-imidazolidine-2,4-dione" RELATED [ChEMBL:] synonym: "5,5-diphenylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5,5-diphenylimidazolidine-2,4-dione" RELATED [ChEMBL:] synonym: "5,5-diphenyltetrahydro-1H-2,4-imidazoledione" RELATED [ChEMBL:] synonym: "C15H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DILANTIN" RELATED [ChEMBL:] synonym: "InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/f/h16-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXOFVDLJLONNDW-XQMQJMAZCS" RELATED InChIKey [ChEBI:] synonym: "O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "PHENTYTOIN" RELATED [ChEMBL:] xref: Beilstein:384532 "Beilstein Registry Number" xref: ChemIDplus:57-41-0 "CAS Registry Number" xref: CiteXplore:7602118 "PubMed citation" xref: DrugBank:DB00252 "DrugBank" xref: KEGG COMPOUND:57-41-0 "CAS Registry Number" xref: KEGG COMPOUND:C07443 "KEGG COMPOUND" xref: KEGG DRUG:D00512 "KEGG DRUG" is_a: CHEBI:24628 ! imidazolidine-2,4-dione [Term] id: CHEBI:8108 name: pheophytin synonym: "C56H76N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Phaeophytin" RELATED [ChEBI:] synonym: "pheophytin" EXACT [JCBN:] synonym: "pheophytins" RELATED [ChEBI:] synonym: "Pheophytins" RELATED [KEGG COMPOUND:] xref: COMe:MOL000092 "COMe" xref: KEGG COMPOUND:C05797 "KEGG COMPOUND" is_a: CHEBI:38252 ! phorbines [Term] id: CHEBI:8113 name: phlorizin alt_id: CHEBI:491232 def: "An aryl beta-D-glucoside that has formula C21H24O10." [] synonym: "3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Floridzin" RELATED [ChemIDplus:] synonym: "InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=IOUVKUPGCMBWBT-QNDFHXLGBL" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Phloretin 2'-glucoside" RELATED [ChemIDplus:] synonym: "Phlorhizin" RELATED [KEGG COMPOUND:] synonym: "Phloridzin" RELATED [KEGG COMPOUND:] synonym: "Phlorizin" EXACT [KEGG COMPOUND:] synonym: "Phlorizoside" RELATED [ChemIDplus:] xref: Beilstein:66621 "Beilstein Registry Number" xref: KEGG COMPOUND:60-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C01604 "KEGG COMPOUND" is_a: CHEBI:28749 ! aryl beta-D-glucoside relationship: has_functional_parent CHEBI:17276 ! phloretin [Term] id: CHEBI:8116 name: phorbol alt_id: CHEBI:308445 synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on" RELATED [ChemIDplus:] synonym: "4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one" RELATED [ChEBI:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(O)[C@@]2([H])C1(C)C" RELATED SMILES [ChEBI:] synonym: "C20H28O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QGVLYPPODPLXMB-UBTYZVCOBR" RELATED InChIKey [ChEBI:] synonym: "Phorbol" EXACT [KEGG COMPOUND:] xref: Beilstein:2341335 "Beilstein Registry Number" xref: ChemIDplus:17673-25-5 "CAS Registry Number" xref: KEGG COMPOUND:17673-25-5 "CAS Registry Number" xref: KEGG COMPOUND:C09155 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0104330001 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:37526 ! tigliane [Term] id: CHEBI:8121 name: phosalone def: "A 1,3-benzoxazole that has formula C12H15ClNO4PS2." [] synonym: "3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone" RELATED [NIST Chemistry WebBook:] synonym: "Agria 1060 A" RELATED [KEGG COMPOUND:] synonym: "C12H15ClNO4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=IOUNQDKNJZEDEP-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "Phosalone" EXACT [KEGG COMPOUND:] synonym: "Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:694650 "Beilstein Registry Number" xref: ChemIDplus:2310-17-0 "CAS Registry Number" xref: KEGG COMPOUND:2310-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C11028 "KEGG COMPOUND" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:51548 ! 1,3-benzoxazoles relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! cholinesterase inhibitor relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:8146 name: 2-hydroxy-3-phosphonooxybut-3-enoic acid is_a: CHEBI:36952 ! carboxyalkyl phosphate [Term] id: CHEBI:8158 name: phosphonoformic acid relationship: has_functional_parent CHEBI:30751 ! formic acid relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:8163 name: phosphoramide mustard alt_id: CHEBI:111818 def: "A phosphorodiamide that has formula C4H11Cl2N2O2P." [] synonym: "C4H11Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Friedman acid" RELATED [ChemIDplus:] synonym: "InChI=1/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)/f/h9H,7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RJXQSIKBGKVNRT-HDAMEQSMCZ" RELATED InChIKey [ChEBI:] synonym: "N,N-bis(2-chloroethyl)phosphorodiamidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "NP(O)(=O)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "phosphamide mustard" RELATED [ChemIDplus:] synonym: "Phosphoramide mustard" EXACT [KEGG COMPOUND:] synonym: "phosphorodiamidic mustard" RELATED [ChemIDplus:] xref: ChemIDplus:10159-53-2 "CAS Registry Number" xref: KEGG COMPOUND:10159-53-2 "CAS Registry Number" xref: KEGG COMPOUND:C07647 "KEGG COMPOUND" is_a: CHEBI:35467 ! phosphorodiamide is_a: CHEBI:37598 ! nitrogen mustard [Term] id: CHEBI:8164 name: phosphoramidon is_a: CHEBI:23627 ! deoxyaldohexose phosphate is_a: CHEBI:26051 ! phosphoamino acid is_a: CHEBI:46761 ! dipeptide [Term] id: CHEBI:8191 name: all-trans-phytoene def: "A phytoene that has formula C40H64." [] synonym: "(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC:] synonym: "7,7',8,8',11,11',12,12'-octahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] synonym: "InChIKey=YVLPJIGOMTXXLP-KEKOKYSKBV" RELATED InChIKey [ChEBI:] synonym: "Phytoene" RELATED [KEGG COMPOUND:] xref: Beilstein:1845455 "Beilstein Registry Number" xref: ChemIDplus:540-04-5 "CAS Registry Number" xref: KEGG COMPOUND:C05413 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070254 "LIPID MAPS instance" is_a: CHEBI:26119 ! phytoene [Term] id: CHEBI:8200 name: picolinamide def: "A pyridinecarboxamide that has formula C6H6N2O." [] synonym: "2-carbamoylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "2-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-picolinamide" RELATED [NIST Chemistry WebBook:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)/f/h7H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IBBMAWULFFBRKK-IAUQMDSZCC" RELATED InChIKey [ChEBI:] synonym: "NC(=O)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "Picolinamide" EXACT [KEGG COMPOUND:] synonym: "picolinic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "picolinoylamide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:109617 "Beilstein Registry Number" xref: ChemIDplus:1452-77-3 "CAS Registry Number" xref: Gmelin:406092 "Gmelin Registry Number" xref: KEGG COMPOUND:1452-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C01950 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1452-77-3 "CAS Registry Number" is_a: CHEBI:25529 ! pyridinecarboxamide [Term] id: CHEBI:8207 name: (+)-pilocarpine alt_id: CHEBI:114406 def: "A pilocarpine that has formula C11H16N2O2." [] synonym: "(+)-pilocarpine" EXACT [NIST Chemistry WebBook:] synonym: "(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R)-3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-2(3H)-furanone" RELATED [ChemIDplus:] synonym: "(3S-cis)-3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1[C@H](COC1=O)Cc1cncn1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QCHFTSOMWOSFHM-WPRPVWTQBQ" RELATED InChIKey [ChEBI:] synonym: "Pilocarpine" RELATED [KEGG COMPOUND:] xref: Beilstein:86187 "Beilstein Registry Number" xref: ChemIDplus:92-13-7 "CAS Registry Number" xref: KEGG COMPOUND:92-13-7 "CAS Registry Number" xref: KEGG COMPOUND:C07474 "KEGG COMPOUND" xref: NIST Chemistry WebBook:92-13-7 "CAS Registry Number" is_a: CHEBI:39462 ! pilocarpine relationship: has_role CHEBI:39456 ! antiglaucoma drug relationship: is_enantiomer_of CHEBI:39464 ! (-)-pilocarpine [Term] id: CHEBI:8210 name: pimara-8(14),15-diene def: "A pimaradiene that has formula C20H32." [] synonym: "8(14),15-sandaracopimaradiene" RELATED [NIST Chemistry WebBook:] synonym: "[4aS-(4aalpha,4bbeta,7beta,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12CC[C@@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C" RELATED SMILES [ChEBI:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSYKASBVOZOAG-RAUXBKROBT" RELATED InChIKey [ChEBI:] synonym: "pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Pimaradiene" RELATED [KEGG COMPOUND:] synonym: "sandaracopimara-8(14),15-diene" RELATED [NIST Chemistry WebBook:] synonym: "sandaracopimaradiene" RELATED [NIST Chemistry WebBook:] xref: Beilstein:2213371 "Beilstein Registry Number" xref: KEGG COMPOUND:C06086 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1686-56-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1686-61-9 "CAS Registry Number" is_a: CHEBI:50062 ! pimaradiene [Term] id: CHEBI:8212 name: pimozide alt_id: CHEBI:360442 alt_id: CHEBI:464141 def: "A heteroarylpiperidine that has formula C28H29F2N3O." [] synonym: "1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H29F2N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "Halomonth" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/f/h31H" RELATED InChI [ChEBI:] synonym: "InChIKey=YVUQSNJEYSNKRX-VJSLDGLSCK" RELATED InChIKey [ChEBI:] synonym: "Neoperidole" RELATED BRAND_NAME [DrugBank:] synonym: "Opiran" RELATED BRAND_NAME [DrugBank:] synonym: "Orap" RELATED BRAND_NAME [KEGG DRUG:] synonym: "pimozida" RELATED INN [ChemIDplus:] synonym: "pimozide" RELATED INN [ChemIDplus:] synonym: "pimozide" EXACT [IUPHAR:] synonym: "Pimozide" EXACT [KEGG COMPOUND:] synonym: "pimozidum" RELATED INN [ChemIDplus:] xref: Beilstein:729089 "Beilstein Registry Number" xref: ChemIDplus:2062-78-4 "CAS Registry Number" xref: DrugBank:DB01100 "DrugBank" xref: KEGG COMPOUND:2062-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C07566 "KEGG COMPOUND" xref: KEGG DRUG:D00560 "KEGG DRUG" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48585 ! heteroarylpiperidine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:8214 name: pindolol alt_id: CHEBI:108238 alt_id: CHEBI:108543 alt_id: CHEBI:279974 alt_id: CHEBI:281627 alt_id: CHEBI:350849 synonym: "1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" RELATED [IUPAC:] synonym: "1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol" RELATED [IUPHAR:] synonym: "1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol" RELATED [IUPAC:] synonym: "1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-hydroxy-3-isopropylaminopropoxy)-indole" RELATED [ChemIDplus:] synonym: "Betapindol" RELATED BRAND_NAME [DrugBank:] synonym: "Blockin L" RELATED BRAND_NAME [DrugBank:] synonym: "Blocklin L" RELATED BRAND_NAME [DrugBank:] synonym: "Blocklin-L" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Calvisken" RELATED BRAND_NAME [DrugBank:] synonym: "Cardilate" RELATED BRAND_NAME [DrugBank:] synonym: "Carvisken" RELATED BRAND_NAME [KEGG DRUG:] synonym: "CC(C)NCC(O)COc1cccc2[nH]ccc12" RELATED SMILES [ChEBI:] synonym: "Decreten" RELATED BRAND_NAME [DrugBank:] synonym: "Durapindol" RELATED BRAND_NAME [DrugBank:] synonym: "Glauco-Visken" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JZQKKSLKJUAGIC-UHFFFAOYAP" RELATED InChIKey [ChEBI:] synonym: "Pectobloc" RELATED BRAND_NAME [DrugBank:] synonym: "Pinbetol" RELATED BRAND_NAME [DrugBank:] synonym: "pindolol" EXACT [KEGG DRUG:] synonym: "Pindolol" EXACT [KEGG COMPOUND:] synonym: "pindolol" EXACT [IUPHAR:] synonym: "pindolol" RELATED INN [ChemIDplus:] synonym: "pindololum" RELATED INN [ChemIDplus:] synonym: "Prinodolol" RELATED BRAND_NAME [DrugBank:] synonym: "Pynastin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Visken" RELATED BRAND_NAME [KEGG DRUG:] xref: ChemIDplus:13523-86-9 "CAS Registry Number" xref: ChemIDplus:1536506 "Beilstein Registry Number" xref: DrugBank:DB00960 "DrugBank" xref: KEGG COMPOUND:13523-86-9 "CAS Registry Number" xref: KEGG COMPOUND:C07445 "KEGG COMPOUND" xref: KEGG DRUG:D00513 "KEGG DRUG" xref: NIST Chemistry WebBook:13523-86-9 "CAS Registry Number" xref: Patent:NL6601040 "Patent" is_a: CHEBI:24828 ! indoles is_a: CHEBI:32863 ! secondary amine relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:8217 name: pinidine def: "A piperidine alkaloid that has formula C9H17N." [] synonym: "(-)-Pinidine" RELATED [KEGG COMPOUND:] synonym: "(2R,6R)-2-methyl-6-[(1E)-prop-1-en-1-yl]piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\[C@H]1CCC[C@@H](C)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CXQRNYIKPJXYLU-ZHBVTVBMBA" RELATED InChIKey [ChEBI:] synonym: "Pinidine" EXACT [KEGG COMPOUND:] synonym: "Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))-" RELATED [KEGG COMPOUND:] xref: Beilstein:2065 "Beilstein Registry Number" xref: ChemIDplus:501-02-0 "CAS Registry Number" xref: KEGG COMPOUND:501-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C10165 "KEGG COMPOUND" is_a: CHEBI:26147 ! piperidine alkaloid [Term] id: CHEBI:8228 name: pioglitazone alt_id: CHEBI:119737 def: "A thiazolidenedione that has formula C19H20N2O3S." [] synonym: "(+-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H20N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=HYAFETHFCAUJAY-PKSOQXRJCR" RELATED InChIKey [ChEBI:] synonym: "pioglitazona" RELATED INN [ChemIDplus:] synonym: "Pioglitazone" EXACT [KEGG COMPOUND:] synonym: "pioglitazone" RELATED INN [ChemIDplus:] synonym: "pioglitazonum" RELATED INN [ChemIDplus:] xref: Beilstein:3595485 "Beilstein Registry Number" xref: ChemIDplus:111025-46-8 "CAS Registry Number" xref: DrugBank:DB01132 "DrugBank" xref: KEGG COMPOUND:111025-46-8 "CAS Registry Number" xref: KEGG COMPOUND:C07675 "KEGG COMPOUND" xref: Patent:EP193256 "Patent" xref: Patent:US4687777 "Patent" is_a: CHEBI:50990 ! thiazolidenediones relationship: has_role CHEBI:50864 ! insulin-sensitizing drug [Term] id: CHEBI:8232 name: piperacillin alt_id: CHEBI:133055 alt_id: CHEBI:472443 alt_id: CHEBI:475140 alt_id: CHEBI:505944 def: "A penicillin that has formula C23H27N5O7S." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C23H27N5O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1/f/h24-25,33H" RELATED InChI [ChEBI:] synonym: "InChIKey=IVBHGBMCVLDMKU-CDRBOOGFDZ" RELATED InChIKey [ChEBI:] synonym: "Piperacillin" EXACT [KEGG COMPOUND:] synonym: "piperacillin" RELATED INN [KEGG DRUG:] synonym: "Piperacillin anhydrous" RELATED [KEGG COMPOUND:] xref: Beilstein:6081140 "Beilstein Registry Number" xref: ChEMBL:17116662 "PubMed citation" xref: ChEMBL:17158942 "PubMed citation" xref: ChEMBL:17851079 "PubMed citation" xref: ChemIDplus:61477-96-1 "CAS Registry Number" xref: CiteXplore:1701026 "PubMed citation" xref: DrugBank:DB00319 "DrugBank" xref: KEGG COMPOUND:61477-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C14034 "KEGG COMPOUND" xref: KEGG DRUG:D08380 "KEGG DRUG" xref: Patent:DE2519400 "Patent" xref: Patent:US4087424 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52433 ! piperacillin(1-) [Term] id: CHEBI:8233 name: piperacillin sodium def: "An organic sodium salt that has formula C23H26N5O7S.Na." [] synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C23H26N5NaO7S" RELATED FORMULA [ChEBI:] synonym: "C23H26N5O7S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1/fC23H26N5O7S.Na/h24-25H;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=WCMIIGXFCMNQDS-ZIUGTGDLDE" RELATED InChIKey [ChEBI:] synonym: "Piperacillin sodium" EXACT [KEGG COMPOUND:] synonym: "Pipracil" RELATED [KEGG COMPOUND:] synonym: "sodium 6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium piperacillin" RELATED [ChemIDplus:] xref: Beilstein:5373920 "Beilstein Registry Number" xref: ChemIDplus:59703-84-3 "CAS Registry Number" xref: DrugBank:DB00319 "DrugBank" xref: KEGG COMPOUND:59703-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C07361 "KEGG COMPOUND" xref: KEGG DRUG:D00466 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:52433 ! piperacillin(1-) [Term] id: CHEBI:8240 name: piperonal alt_id: CHEBI:535087 def: "An arenecarbaldehyde that has formula C8H6O3." [] synonym: "1,3-benzodioxole-5-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-benzodioxole-5-carboxaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3,4-(methylenedioxy)benzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydroxybenzaldehyde methylene ketal" RELATED [NIST Chemistry WebBook:] synonym: "3,4-methylenedioxybenzaldehyde" RELATED [ChemIDplus:] synonym: "5-formyl-1,3-benzodioxole" RELATED [NIST Chemistry WebBook:] synonym: "[H]C(=O)c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "heliotropin" RELATED [NIST Chemistry WebBook:] synonym: "heliotropine" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=SATCULPHIDQDRE-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Piperonal" EXACT [KEGG COMPOUND:] synonym: "piperonaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "piperonyl aldehyde" RELATED [ChemIDplus:] synonym: "piperonylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "protocatechuic aldehyde methylene ether" RELATED [NIST Chemistry WebBook:] xref: Beilstein:131691 "Beilstein Registry Number" xref: ChemIDplus:120-57-0 "CAS Registry Number" xref: Gmelin:4186 "Gmelin Registry Number" xref: KEGG COMPOUND:120-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C10812 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-57-0 "CAS Registry Number" is_a: CHEBI:33855 ! arenecarbaldehyde is_a: CHEBI:38298 ! benzodioxoles [Term] id: CHEBI:8247 name: pirenzepine alt_id: CHEBI:106772 def: "A benzodiazepine that has formula C19H21N5O2." [] synonym: "11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one" RELATED [ChemIDplus:] synonym: "11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMHMFHUVIITRHF-PKSOQXRJCW" RELATED InChIKey [ChEBI:] synonym: "pirenzepina" RELATED INN [ChemIDplus:] synonym: "pirenzepine" RELATED INN [ChEBI:] synonym: "pirenzepine" RELATED INN [ChemIDplus:] synonym: "pirenzepinum" RELATED INN [ChemIDplus:] xref: Beilstein:628987 "Beilstein Registry Number" xref: ChemIDplus:28797-61-7 "CAS Registry Number" xref: DrugBank:DB00670 "DrugBank" xref: KEGG COMPOUND:C07508 "KEGG COMPOUND" xref: Patent:FR1505795 "Patent" is_a: CHEBI:22720 ! benzodiazepine is_a: CHEBI:26144 ! piperazines relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:8248 name: pirimicarb def: "A carbamate ester that has formula C11H18N4O2." [] synonym: "2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl dimethylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C" RELATED SMILES [ChEBI:] synonym: "Dimethylcarbamic acid 2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl ester" RELATED [ChemIDplus:] synonym: "InChI=1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YFGYUFNIOHWBOB-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Pirimicarb" EXACT [KEGG COMPOUND:] xref: Beilstein:663442 "Beilstein Registry Number" xref: ChemIDplus:23103-98-2 "CAS Registry Number" xref: KEGG COMPOUND:23103-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C11079 "KEGG COMPOUND" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:38544 ! dimethylcarbamic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:8249 name: piroxicam alt_id: CHEBI:111968 alt_id: CHEBI:114558 alt_id: CHEBI:560394 alt_id: CHEBI:585952 synonym: "4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid" RELATED [ChemIDplus:] synonym: "4-hydroxy-2-methyl-N-pyridin-2-yl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O" RELATED SMILES [ChEBI:] synonym: "Feldene" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=QYSPLQLAKJAUJT-HCKMINDGCA" RELATED InChIKey [ChEBI:] synonym: "Piroxicam" EXACT [KEGG COMPOUND:] synonym: "piroxicam" RELATED INN [WHO MedNet:] synonym: "piroxicamum" RELATED INN [ChemIDplus:] synonym: "Pyroxycam" RELATED [ChemIDplus:] xref: Beilstein:627692 "Beilstein Registry Number" xref: ChemIDplus:36322-90-4 "CAS Registry Number" xref: DrugBank:DB00554 "DrugBank" xref: KEGG COMPOUND:C01608 "KEGG COMPOUND" xref: NIST Chemistry WebBook:36322-90-4 "CAS Registry Number" xref: Patent:DE1943265 "Patent" xref: Patent:US3591584 "Patent" is_a: CHEBI:26421 ! pyridines is_a: CHEBI:46899 ! benzothiazine relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor [Term] id: CHEBI:8255 name: pivampicillin def: "A penicillanic acid ester that has formula C22H29N3O6S." [] synonym: "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C(=O)OCOC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "ampicillin pivaloyloxymethyl ester" RELATED [ChemIDplus:] synonym: "C22H29N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZEMIJUDPLILVNQ-KALOSGBXDF" RELATED InChIKey [ChEBI:] synonym: "pivaloyloxymethyl ampicillinate" RELATED [ChemIDplus:] synonym: "pivampicilina" RELATED INN [ChemIDplus:] synonym: "pivampicillin" RELATED INN [ChemIDplus:] synonym: "pivampicilline" RELATED INN [ChemIDplus:] synonym: "pivampicillinum" RELATED INN [ChemIDplus:] xref: Beilstein:5406076 "Beilstein Registry Number" xref: ChemIDplus:33817-20-8 "CAS Registry Number" xref: KEGG COMPOUND:33817-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C11750 "KEGG COMPOUND" xref: Patent:US3660575 "Patent" is_a: CHEBI:51212 ! penicillanic acid ester relationship: has_functional_parent CHEBI:28971 ! ampicillin [Term] id: CHEBI:8273 name: plumbagin synonym: "2-methyl-5-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "5-hydroxy-2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "5-hydroxy-2-methyl-1,4-naphthoquinone" RELATED [ChEBI:] synonym: "5-hydroxy-2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)c2c(O)cccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VCMMXZQDRFWYSE-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "Plumbagin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1870475 "Beilstein Registry Number" xref: ChemIDplus:481-42-5 "CAS Registry Number" xref: Gmelin:959690 "Gmelin Registry Number" xref: KEGG COMPOUND:481-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C10387 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27418 ! 1,4-naphthoquinone [Term] id: CHEBI:8277 name: podocarpic acid alt_id: CHEBI:212963 synonym: "(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid" RELATED [IUPAC:] synonym: "12-hydroxypodocarpa-8,11,13-trien-16-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCc3ccc(O)cc3[C@@]1(C)CCC[C@]2(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C17H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=VJILEYKNALCDDV-UWRKUGPSDG" RELATED InChIKey [ChEBI:] synonym: "Podocarpic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:2220888 "Beilstein Registry Number" xref: ChemIDplus:5947-49-9 "CAS Registry Number" xref: KEGG COMPOUND:5947-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C09171 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36548 ! podocarpane [Term] id: CHEBI:8309 name: polymyxin B1 def: "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus." [] synonym: "4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}" EXACT IUPAC_NAME [IUPAC:] synonym: "C56H98N16O13" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1/f/h62-72H" RELATED InChI [ChEBI:] synonym: "InChIKey=WQVJHHACXVLGBL-SRURURTPDK" RELATED InChIKey [ChEBI:] synonym: "polymyxin B" RELATED INN [KEGG DRUG:] synonym: "Polymyxin B(1)" RELATED [ChEBI:] xref: Beilstein:8609638 "Beilstein Registry Number" xref: ChemIDplus:4135-11-9 "CAS Registry Number" xref: CiteXplore:13058849 "PubMed citation" xref: CiteXplore:14212410 "PubMed citation" xref: CiteXplore:1650428 "PubMed citation" xref: KEGG COMPOUND:C11612 "KEGG COMPOUND" xref: KEGG DRUG:D08401 "KEGG DRUG" xref: LIPID MAPS:LMPK14000008 "LIPID MAPS instance" is_a: CHEBI:59062 ! polymyxin [Term] id: CHEBI:8324 name: polysialic acid acetylated at O-9 def: "A polysialic acid compound having an O-acetyl group at the 9-position of each repeating unit." [] synonym: "OR(C11H14NO8R3)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Polysialic acid acetylated at O-9" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C08721 "KEGG COMPOUND" is_a: CHEBI:26206 ! polysialic acid [Term] id: CHEBI:8337 name: porphyrin def: "A tetrapyrrole fundamental parent that has formula C20H14N4." [] synonym: "21H,23H-Porphin" RELATED [NIST Chemistry WebBook:] synonym: "21H,23H-porphine" RELATED [NIST Chemistry WebBook:] synonym: "c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "C20H14N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C20H14N4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-" RELATED InChI [ChEBI:] synonym: "InChIKey=RKCAIXNGYQCCAL-CEVVSZFKBA" RELATED InChIKey [ChEBI:] synonym: "porphine" RELATED [ChemIDplus:] synonym: "porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "Porphyrin" EXACT [KEGG COMPOUND:] xref: Beilstein:1222991 "Beilstein Registry Number" xref: Beilstein:36080 "Beilstein Registry Number" xref: Beilstein:622855 "Beilstein Registry Number" xref: ChemIDplus:101-60-0 "CAS Registry Number" xref: Gmelin:205920 "Gmelin Registry Number" xref: KEGG COMPOUND:101-60-0 "CAS Registry Number" xref: KEGG COMPOUND:C05113 "KEGG COMPOUND" xref: NIST Chemistry WebBook:101-60-0 "CAS Registry Number" is_a: CHEBI:26214 ! porphyrins is_a: CHEBI:35794 ! tetrapyrrole fundamental parent [Term] id: CHEBI:8346 name: potassium iodide alt_id: CHEBI:278545 def: "A metal iodide salt with a K(+) counterion." [] synonym: "[K+].[I-]" RELATED SMILES [ChEBI:] synonym: "IK" RELATED FORMULA [ChEBI:] synonym: "InChI=1/HI.K/h1H;/q;+1/p-1/fI.K/h1h;/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=NLKNQRATVPKPDG-WITJGINZCI" RELATED InChIKey [ChEBI:] synonym: "K.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "Kaliumiodid" RELATED [ChEBI:] synonym: "KI" RELATED [IUPAC:] synonym: "Potassium iodide" EXACT [KEGG COMPOUND:] synonym: "potassium iodide" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7681-11-0 "CAS Registry Number" xref: CiteXplore:15206581 "PubMed citation" xref: KEGG COMPOUND:7681-11-0 "CAS Registry Number" xref: KEGG COMPOUND:C08219 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7681-11-0 "CAS Registry Number" is_a: CHEBI:26218 ! potassium salt [Term] id: CHEBI:835 name: 2'-deoxy-5-hydroxymethyl-CDP def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H17N3O11P2." [] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-5-hydroxymethylcytidine 5'-diphosphate" RELATED [ChEBI:] synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "diphosphoric acid mono-(5-hydroxymethyl-2'-deoxy-cytidin-5'-yl ester)" RELATED [ChEBI:] synonym: "InChI=1/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1/f/h17-18,20H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=RQKDPSTWKKMBPM-JEQDPZHBDA" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: Beilstein:64127 "Beilstein Registry Number" xref: KEGG COMPOUND:C11038 "KEGG COMPOUND" is_a: CHEBI:37037 ! pyrimidine 2'-deoxyribonucleoside 5'-diphosphate relationship: has_functional_parent CHEBI:17239 ! CDP [Term] id: CHEBI:8354 name: pralidoxime def: "A pyridinium ion that has formula C7H9N2O." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/fC7H9N2O/h10H/q+1/b8-6+" RELATED InChI [ChEBI:] synonym: "InChIKey=JBKPUQTUERUYQE-UXSZDTNXDX" RELATED InChIKey [ChEBI:] synonym: "pralidoxime" RELATED INN [ChemIDplus:] synonym: "Pralidoxime" EXACT [KEGG COMPOUND:] synonym: "Pralidoximum" RELATED [ChemIDplus:] xref: Beilstein:1526531 "Beilstein Registry Number" xref: ChemIDplus:6735-59-7 "CAS Registry Number" xref: DrugBank:DB00733 "DrugBank" xref: KEGG COMPOUND:6735-59-7 "CAS Registry Number" xref: KEGG COMPOUND:C07400 "KEGG COMPOUND" is_a: CHEBI:50334 ! pyridinium ion relationship: has_role CHEBI:38323 ! cholinergic drug relationship: has_role CHEBI:50241 ! cholinesterase reactivator [Term] id: CHEBI:8355 name: pralidoxime chloride alt_id: CHEBI:139624 def: "A pyridinium salt that has formula C7H9N2OCl." [] synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "C7H9N2O.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C7H9N2OCl" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H/fC7H9N2O.Cl/h10H;1h/q+1;-1/b8-6+;" RELATED InChI [ChEBI:] synonym: "InChIKey=HIGSLXSBYYMVKI-NAXVJXEMDE" RELATED InChIKey [ChEBI:] synonym: "Pralidoxine chloride" RELATED [ChemIDplus:] synonym: "Protopam" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:4359128 "Beilstein Registry Number" xref: ChemIDplus:51-15-0 "CAS Registry Number" xref: DrugBank:DB00733 "DrugBank" xref: KEGG DRUG:D00469 "KEGG DRUG" xref: Patent:US2816113 "Patent" xref: Patent:US3140289 "Patent" xref: Patent:US3155674 "Patent" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:38188 ! pyridinium salt relationship: has_part CHEBI:8354 ! pralidoxime relationship: has_role CHEBI:38323 ! cholinergic drug relationship: has_role CHEBI:50241 ! cholinesterase reactivator [Term] id: CHEBI:8356 name: pramipexole alt_id: CHEBI:188815 def: "A diamine that has formula C10H17N3S." [] synonym: "(-)-Pramipexole" RELATED [ChemIDplus:] synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-" RELATED [ChemIDplus:] synonym: "C10H17N3S" RELATED FORMULA [ChEBI:] synonym: "CCCN[C@H]1CCc2nc(N)sc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1/f/h11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=FASDKYOPVNHBLU-YIVNQYFNDM" RELATED InChIKey [ChEBI:] synonym: "pramipexol" RELATED INN [WHO MedNet:] synonym: "pramipexole" RELATED INN [WHO MedNet:] synonym: "pramipexole" RELATED INN [ChemIDplus:] synonym: "pramipexolum" RELATED INN [WHO MedNet:] xref: Beilstein:6479326 "Beilstein Registry Number" xref: ChemIDplus:104632-26-0 "CAS Registry Number" xref: DrugBank:DB00413 "DrugBank" xref: KEGG DRUG:D05575 "KEGG DRUG" xref: Patent:EP186087 "Patent" xref: Patent:US4886812 "Patent" is_a: CHEBI:23666 ! diamine is_a: CHEBI:37947 ! benzothiazoles relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:51065 ! dopamine agonist [Term] id: CHEBI:8357 name: pramocaine alt_id: CHEBI:309224 def: "A morpholine that has formula C17H27NO3." [] synonym: "4-[3-(4-butoxyphenoxy)propyl]morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOc1ccc(OCCCN2CCOCC2)cc1" RELATED SMILES [ChEBI:] synonym: "gamma-morpholinopropyl 4-n-butoxyphenyl ether" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=DQKXQSGTHWVTAD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "p-butoxyphenyl gamma-morpholinopropyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Pramocaine" EXACT [KEGG COMPOUND:] synonym: "pramocainum" RELATED [ChemIDplus:] synonym: "Pramoxine" RELATED [KEGG COMPOUND:] synonym: "proxazocain" RELATED [NIST Chemistry WebBook:] xref: Beilstein:239059 "Beilstein Registry Number" xref: ChemIDplus:140-65-8 "CAS Registry Number" xref: KEGG COMPOUND:140-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C07892 "KEGG COMPOUND" xref: NIST Chemistry WebBook:140-65-8 "CAS Registry Number" is_a: CHEBI:38785 ! morpholines relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:836 name: 2'-deoxy-5-hydroxymethyl-CTP def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H18N3O14P3." [] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-5-hydroxymethylcytidine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H18N3O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1/f/h17-18,20,22H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DLHNIFPAUZVLLA-FYRJRQOADY" RELATED InChIKey [ChEBI:] synonym: "Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11039 "KEGG COMPOUND" is_a: CHEBI:37043 ! pyrimidine 2'-deoxyribonucleoside 5'-triphosphate relationship: has_functional_parent CHEBI:17677 ! CTP [Term] id: CHEBI:8364 name: prazosin alt_id: CHEBI:100097 alt_id: CHEBI:563202 def: "A piperazine that has formula C19H21N5O4." [] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine" RELATED [ChemIDplus:] synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline" RELATED [ChemIDplus:] synonym: "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)/f/h20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IENZQIKPVFGBNW-HPHMPNDVCR" RELATED InChIKey [ChEBI:] synonym: "prazosin" RELATED INN [WHO MedNet:] synonym: "prazosina" RELATED INN [WHO MedNet:] synonym: "prazosine" RELATED INN [WHO MedNet:] synonym: "prazosinum" RELATED INN [WHO MedNet:] xref: Beilstein:768345 "Beilstein Registry Number" xref: ChemIDplus:19216-56-9 "CAS Registry Number" xref: DrugBank:DB00457 "DrugBank" xref: KEGG COMPOUND:C07368 "KEGG COMPOUND" xref: Patent:GB1156973 "Patent" xref: Patent:NL7206067 "Patent" xref: Patent:US3511836 "Patent" is_a: CHEBI:24129 ! furans is_a: CHEBI:26144 ! piperazines is_a: CHEBI:38530 ! quinazolines relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist [Term] id: CHEBI:8365 name: prazosin hydrochloride def: "A hydrochloride that has formula C19H22ClN5O4." [] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine hydrochloride" RELATED [ChemIDplus:] synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline hydrochloride" RELATED [ChemIDplus:] synonym: "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4" RELATED SMILES [ChEBI:] synonym: "C19H21N5O4.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H22ClN5O4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H/fC19H21N5O4.Cl.H/h20H2;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=WFXFYZULCQKPIP-OARYVQBCCL" RELATED InChIKey [ChEBI:] synonym: "Prazosin clorhidrato" RELATED [ChemIDplus:] synonym: "Prazosin HCl" RELATED [ChemIDplus:] xref: Beilstein:4303561 "Beilstein Registry Number" xref: ChemIDplus:19237-84-4 "CAS Registry Number" xref: DrugBank:DB00457 "DrugBank" xref: KEGG DRUG:D00609 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8364 ! prazosin [Term] id: CHEBI:8368 name: precocene I alt_id: CHEBI:544114 def: "A chromene that has formula C12H14O2." [] synonym: "2,2-dimethyl-2H-chromen-7-yl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethyl-7-methoxy-2H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "6-demethoxyageratochromene" RELATED [ChemIDplus:] synonym: "7-methoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methoxy-2,2-dimethylchromene" RELATED [NIST Chemistry WebBook:] synonym: "C12H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2C=CC(C)(C)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=CPTJXGLQLVPIGP-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Precocene 1" RELATED [KEGG COMPOUND:] synonym: "Precocene I" EXACT [KEGG COMPOUND:] synonym: "PRICOCENE I" RELATED [ChemIDplus:] xref: Beilstein:133917 "Beilstein Registry Number" xref: ChemIDplus:17598-02-6 "CAS Registry Number" xref: KEGG COMPOUND:17598-02-6 "CAS Registry Number" xref: KEGG COMPOUND:C09017 "KEGG COMPOUND" xref: NIST Chemistry WebBook:17598-02-6 "CAS Registry Number" is_a: CHEBI:23232 ! chromenes relationship: has_role CHEBI:26220 ! precocenes [Term] id: CHEBI:8378 name: prednisolone alt_id: CHEBI:103153 alt_id: CHEBI:127370 alt_id: CHEBI:172517 alt_id: CHEBI:559219 alt_id: CHEBI:581898 alt_id: CHEBI:590190 synonym: "(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione" RELATED [ChemIDplus:] synonym: "1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol" RELATED [ChemIDplus:] synonym: "11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "Delta(1)-dehydrocortisol" RELATED [ChemIDplus:] synonym: "Delta(1)-dehydrohydrocortisone" RELATED [ChemIDplus:] synonym: "Delta(1)-hydrocortisone" RELATED [ChemIDplus:] synonym: "hydroretrocortine" RELATED [ChemIDplus:] synonym: "InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OIGNJSKKLXVSLS-VWUMJDOOBF" RELATED InChIKey [ChEBI:] synonym: "metacortandralone" RELATED [ChemIDplus:] synonym: "Prednisolone" EXACT [KEGG COMPOUND:] xref: ChemIDplus:1354103 "Beilstein Registry Number" xref: ChemIDplus:50-24-8 "CAS Registry Number" xref: KEGG COMPOUND:50-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C07369 "KEGG COMPOUND" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_functional_parent CHEBI:34073 ! Delta(1)-progesterone [Term] id: CHEBI:8379 name: prednisolone sodium phosphate is_a: CHEBI:36944 ! steroid phosphate relationship: has_functional_parent CHEBI:8378 ! prednisolone [Term] id: CHEBI:8382 name: prednisone alt_id: CHEBI:116627 alt_id: CHEBI:127229 def: "A synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone, which is the active drug and also a steroid." [] synonym: "1,2-Dehydrocortisone" RELATED [ChemIDplus:] synonym: "1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione" RELATED [ChemIDplus:] synonym: "17,21-dihydroxypregna-1,4-diene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "17,21-Dihydroxypregna-1,4-diene-3,11,20-trione" RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "Dehydrocortisone" RELATED [ChEBI:] synonym: "InChI=1/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWBN" RELATED InChIKey [ChEBI:] synonym: "prednisona" RELATED INN [ChemIDplus:] synonym: "prednisone" RELATED INN [ChEBI:] synonym: "Prednisone" EXACT [KEGG COMPOUND:] synonym: "prednisonum" RELATED INN [ChemIDplus:] xref: Beilstein:2065301 "Beilstein Registry Number" xref: ChemIDplus:53-03-2 "CAS Registry Number" xref: CiteXplore:10438974 "PubMed citation" xref: DrugBank:DB00635 "DrugBank" xref: KEGG COMPOUND:C07370 "KEGG COMPOUND" xref: Patent:US2579479 "Patent" xref: Patent:US2837464 "Patent" xref: Patent:US2897216 "Patent" xref: Patent:US3134718 "Patent" is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47787 ! 11-oxo steroid is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:50266 ! prodrug [Term] id: CHEBI:8386 name: pregnane def: "A steroid fundamental parent that has formula C21H36." [] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "C21H36" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16u,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JWMFYGXQPXQEEM-CXPVGAJNBU" RELATED InChIKey [ChEBI:] synonym: "pregnane" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:481-26-5 "CAS Registry Number" xref: KEGG COMPOUND:C01523 "KEGG COMPOUND" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:8389 name: estrone sodium sulfate def: "A steroid sulfate that has formula C18H21O5S.Na." [] synonym: "17-Oxoestra-1,3,5(10)-trien-3-yl sodium sulfate" RELATED [ChemIDplus:] synonym: "[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc4cc(OS([O-])(=O)=O)ccc24" RELATED SMILES [ChEBI:] synonym: "C18H21O5S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "Estrogenic substances (conjugated)" RELATED [ChemIDplus:] synonym: "Estrone sodium sulfate" EXACT [ChemIDplus:] synonym: "Estrone sulfate sodium" RELATED [ChEBI:] synonym: "Estrone-3-sulfate sodium salt" RELATED [ChemIDplus:] synonym: "InChI=1/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1/fC18H21O5S.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=VUCAHVBMSFIGAI-BXDDFZJKDY" RELATED InChIKey [ChEBI:] synonym: "Oestrone-3-sulphate sodium salt" RELATED [ChemIDplus:] synonym: "Premarin" RELATED BRAND_NAME [DrugBank:] synonym: "sodium 17-oxoestra-1(10),2,4-trien-3-yl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium estrone 3-sulfate" RELATED [ChemIDplus:] xref: Beilstein:3835414 "Beilstein Registry Number" xref: ChemIDplus:438-67-5 "CAS Registry Number" xref: DrugBank:DB00286 "DrugBank" xref: KEGG DRUG:D00312 "KEGG DRUG" is_a: CHEBI:16158 ! steroid sulfate is_a: CHEBI:38700 ! organic sodium salt relationship: has_functional_parent CHEBI:17263 ! estrone [Term] id: CHEBI:8404 name: prilocaine alt_id: CHEBI:308749 def: "An amide-based amide anaesthetic in which N-propylalanine and 2-methylaniline have combined to form the amide bond. An anticonvulsant, used most often for infiltration anesthesia in dentistry." [] synonym: "2-(Propylamino)-o-propionotoluidide" RELATED [ChemIDplus:] synonym: "2-Methyl-alpha-propylaminopropionanilide" RELATED [ChemIDplus:] synonym: "alpha-n-Propylamino-2-methylpropionanilide" RELATED [ChemIDplus:] synonym: "C13H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCNC(C)C(=O)Nc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=MVFGUOIZUNYYSO-YAQRNVERCN" RELATED InChIKey [ChEBI:] synonym: "N-(2-Methylphenyl)-2-(propylamino)propanamide" RELATED [ChemIDplus:] synonym: "N-(2-methylphenyl)-N(2)-propylalaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Methyl-2-propylaminopropionanilide" RELATED [ChemIDplus:] synonym: "o-Methyl-alpha-propylaminopropionanilide" RELATED [ChemIDplus:] synonym: "prilocaina" RELATED INN [ChemIDplus:] synonym: "prilocainum" RELATED INN [ChemIDplus:] synonym: "Propitocaine" RELATED [ChemIDplus:] xref: Beilstein:2108498 "Beilstein Registry Number" xref: ChemIDplus:721-50-6 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: DrugBank:DB00750 "DrugBank" xref: KEGG COMPOUND:721-50-6 "CAS Registry Number" xref: KEGG COMPOUND:C07531 "KEGG COMPOUND" xref: KEGG DRUG:D00553 "KEGG DRUG" xref: NIST Chemistry WebBook:721-50-6 "CAS Registry Number" is_a: CHEBI:22475 ! amino acid amide relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:8405 name: primaquine alt_id: CHEBI:110389 alt_id: CHEBI:406435 alt_id: CHEBI:477121 alt_id: CHEBI:586409 alt_id: CHEBI:588155 def: "An 8-aminoquinoline-based drug used in the treatment of malaria and Pneumocystis pneumonia." [] synonym: "6-Methoxy-8-(4-amino-1-methylbutylamino)quinoline" RELATED [ChemIDplus:] synonym: "8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline" RELATED [NIST Chemistry WebBook:] synonym: "8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline" RELATED [ChemIDplus:] synonym: "COc1cc(NC(C)CCCN)c2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=INDBQLZJXZLFIT-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "N(4)-(6-methoxyquinolin-8-yl)pentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Neo-Quipenyl" RELATED [DrugBank:] synonym: "Primachin" RELATED [DrugBank:] synonym: "Primachinum" RELATED [ChemIDplus:] synonym: "Primaquin" RELATED [ChemIDplus:] synonym: "primaquina" RELATED INN [ChemIDplus:] synonym: "primaquine" RELATED INN [KEGG DRUG:] synonym: "primaquinum" RELATED INN [ChemIDplus:] xref: Beilstein:19337 "Beilstein Registry Number" xref: ChemIDplus:90-34-6 "CAS Registry Number" xref: CiteXplore:2210868 "PubMed citation" xref: DrugBank:DB01087 "DrugBank" xref: Gmelin:751542 "Gmelin Registry Number" xref: KEGG COMPOUND:C07627 "KEGG COMPOUND" xref: KEGG DRUG:D08420 "KEGG DRUG" xref: NIST Chemistry WebBook:90-34-6 "CAS Registry Number" is_a: CHEBI:36709 ! aminoquinoline is_a: CHEBI:50441 ! N-substituted diamine relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:8412 name: primidone is_a: CHEBI:38337 ! pyrimidone [Term] id: CHEBI:8413 name: primin def: "A 1,4-benzoquinone having a methoxy substituent at the 2-position and an n-pentyl substituent at the 6-position." [] synonym: "2-Methoxy-6-n-pentyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-methoxy-6-pentyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-6-pentyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "C12H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC1=CC(=O)C=C(OC)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WLWIMKWZMGJRBS-UHFFFAOYAO" RELATED InChIKey [ChEBI:] xref: Beilstein:1961495 "Beilstein Registry Number" xref: ChemIDplus:15121-94-5 "CAS Registry Number" xref: CiteXplore:15462465 "PubMed citation" xref: KEGG COMPOUND:15121-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C10390 "KEGG COMPOUND" is_a: CHEBI:36141 ! quinone relationship: has_role CHEBI:59174 ! hapten [Term] id: CHEBI:8428 name: procainamide alt_id: CHEBI:127341 def: "A benzamide that has formula C13H21N3O." [] synonym: "4-amino-N-[2-(diethylamino)ethyl]benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Biocoryl" RELATED BRAND_NAME [DrugBank:] synonym: "C13H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCNC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/f/h15H" RELATED InChI [ChEBI:] synonym: "InChIKey=REQCZEXYDRLIBE-YAQRNVERCK" RELATED InChIKey [ChEBI:] synonym: "p-Amino-N-(2-diethylaminoethyl)benzamide" RELATED [ChemIDplus:] synonym: "p-Aminobenzoic diethylaminoethylamide" RELATED [ChemIDplus:] synonym: "procainamida" RELATED INN [ChemIDplus:] synonym: "Procainamide" EXACT [KEGG COMPOUND:] synonym: "procainamide" RELATED INN [ChEBI:] synonym: "procainamide" RELATED INN [ChemIDplus:] synonym: "procainamidum" RELATED INN [ChemIDplus:] xref: Beilstein:2214285 "Beilstein Registry Number" xref: ChemIDplus:51-06-9 "CAS Registry Number" xref: DrugBank:DB01035 "DrugBank" xref: KEGG COMPOUND:C07401 "KEGG COMPOUND" is_a: CHEBI:22702 ! benzamides relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:38633 ! sodium channel blocker relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:8429 name: procainamide hydrochloride def: "A hydrochloride that has formula C13H21N3O.HCl." [] synonym: "4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CCN(CC)CCNC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "C13H21N3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H22ClN3O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H/fC13H21N3O.Cl.H/h15H;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABTXGJFUQRCPNH-AIDFTTTOCX" RELATED InChIKey [ChEBI:] synonym: "Procamide" RELATED BRAND_NAME [DrugBank:] synonym: "Procan" RELATED BRAND_NAME [DrugBank:] synonym: "Procanbid" RELATED BRAND_NAME [DrugBank:] synonym: "Procapan" RELATED BRAND_NAME [DrugBank:] synonym: "Pronestyl" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:3729517 "Beilstein Registry Number" xref: ChemIDplus:614-39-1 "CAS Registry Number" xref: DrugBank:DB01035 "DrugBank" xref: KEGG DRUG:D00477 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8428 ! procainamide [Term] id: CHEBI:8430 name: procaine alt_id: CHEBI:116581 def: "A benzoate ester that has formula C13H20N2O2." [] synonym: "2-(diethylamino)ethyl 4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Diethylaminoethyl p-aminobenzoate" RELATED [ChemIDplus:] synonym: "beta-(diethylamino)ethyl 4-aminobenzoate" RELATED [NIST Chemistry WebBook:] synonym: "beta-(diethylamino)ethyl p-aminobenzoate" RELATED [NIST Chemistry WebBook:] synonym: "C13H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCOC(=O)c1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MFDFERRIHVXMIY-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "p-Aminobenzoic acid 2-diethylaminoethyl ester" RELATED [ChemIDplus:] synonym: "procaina" RELATED INN [ChemIDplus:] synonym: "Procaine" EXACT [KEGG COMPOUND:] synonym: "procaine" RELATED INN [ChemIDplus:] synonym: "procainum" RELATED INN [ChemIDplus:] synonym: "Vitamin H3" RELATED [ChemIDplus:] xref: Beilstein:913480 "Beilstein Registry Number" xref: ChemIDplus:59-46-1 "CAS Registry Number" xref: CiteXplore:6784593 "PubMed citation" xref: DrugBank:DB00721 "DrugBank" xref: KEGG COMPOUND:C07375 "KEGG COMPOUND" xref: KEGG DRUG:D08422 "KEGG DRUG" xref: NIST Chemistry WebBook:59-46-1 "CAS Registry Number" is_a: CHEBI:36054 ! benzoate ester relationship: has_functional_parent CHEBI:30753 ! 4-aminobenzoic acid relationship: has_functional_parent CHEBI:52153 ! diethylaminoethanol relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:49110 ! peripheral nervous system drug relationship: is_conjugate_base_of CHEBI:52160 ! procaine(1+) [Term] id: CHEBI:8435 name: prochlorperazine alt_id: CHEBI:137266 alt_id: CHEBI:568957 alt_id: CHEBI:59073 def: "A phenothiazine derivative having a chloro subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position." [] synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)-phenothiazine" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "3-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "C20H24ClN3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chloro-3 (N-methylpiperazinyl-3 propyl)-10 phenothiazine" RELATED [ChemIDplus:] synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=WIKYUJGCLQQFNW-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "N-(gamma-(4'-Methylpiperazinyl-1')propyl)-3-chlorophenothiazine" RELATED [ChemIDplus:] synonym: "Prochlorperazin" RELATED [ChemIDplus:] synonym: "Prochlorperazine" EXACT [KEGG COMPOUND:] synonym: "prochlorperazine" RELATED INN [ChEBI:] synonym: "prochlorperazinum" RELATED INN [ChEBI:] synonym: "Prochlorpermazine" RELATED [ChemIDplus:] synonym: "Prochlorpromazine" RELATED [ChemIDplus:] synonym: "Procloperazine" RELATED [ChemIDplus:] synonym: "proclorperazina" RELATED INN [ChEBI:] xref: Beilstein:48537 "Beilstein Registry Number" xref: ChemIDplus:58-38-8 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00433 "DrugBank" xref: KEGG COMPOUND:C07403 "KEGG COMPOUND" xref: KEGG DRUG:D00493 "KEGG DRUG" xref: Patent:FR1167627 "Patent" xref: Patent:GB780193 "Patent" xref: Patent:US2902484 "Patent" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_parent_hydride CHEBI:37931 ! 10H-phenothiazine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:8436 name: Prochlorperazine maleate def: "A maleate salt that has formula C20H24ClN3S.(C4H4O4)2." [] synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine, dimaleate" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine maleate (1:2)" RELATED [ChemIDplus:] synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioic acid]" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1" RELATED SMILES [ChEBI:] synonym: "C20H24ClN3S.(C4H4O4)2" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/fC20H24ClN3S.2C4H2O4.4H/q;2*-2;4*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=DSKIOWHQLUWFLG-UBTLKIHFDE" RELATED InChIKey [ChEBI:] synonym: "Prochloroproazine hydrogen maleate" RELATED [ChemIDplus:] synonym: "Prochlorperazine bimaleate" RELATED [ChemIDplus:] synonym: "Prochlorperazine dimaleate" RELATED [ChemIDplus:] synonym: "Prochlorperazine hydrogen maleate" RELATED [ChemIDplus:] synonym: "Prochlorperazinu dimaleat" RELATED [ChemIDplus:] synonym: "Proclorperazine maleate" RELATED [ChemIDplus:] xref: Beilstein:3861788 "Beilstein Registry Number" xref: ChemIDplus:84-02-6 "CAS Registry Number" xref: DrugBank:DB00433 "DrugBank" xref: KEGG DRUG:D00479 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:8435 ! prochlorperazine [Term] id: CHEBI:8439 name: Procollagen 5-(D-galactosyl)-L-lysine is_a: CHEBI:51808 ! procollagen amino-acid residue [Term] id: CHEBI:8448 name: procyclidine alt_id: CHEBI:239241 alt_id: CHEBI:521203 def: "A tertiary alcohol that has formula C19H29NO." [] synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol" RELATED [ChemIDplus:] synonym: "C19H29NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WYDUSKDSKCASEF-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "prociclidina" RELATED INN [WHO MedNet:] synonym: "Procyclidine" EXACT [KEGG COMPOUND:] synonym: "procyclidine" RELATED INN [ChemIDplus:] synonym: "procyclidine" RELATED INN [WHO MedNet:] synonym: "procyclidinum" RELATED INN [WHO MedNet:] synonym: "Tricyclamol" RELATED [ChemIDplus:] xref: Beilstein:88563 "Beilstein Registry Number" xref: ChemIDplus:77-37-2 "CAS Registry Number" xref: DrugBank:DB00387 "DrugBank" xref: KEGG COMPOUND:C07378 "KEGG COMPOUND" xref: Patent:US2826590 "Patent" xref: Patent:US2891890 "Patent" is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:38260 ! pyrrolidines relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:8449 name: procyclidine hydrochloride def: "A hydrochloride that has formula C19H29NO.HCl." [] synonym: "(+-)-Procyclidine hydrochloride" RELATED [ChemIDplus:] synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "C19H29NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/fC19H29NO.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFSPFXJSEHCTTR-NITIIANTCD" RELATED InChIKey [ChEBI:] synonym: "Tricyclamol hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:4039815 "Beilstein Registry Number" xref: ChemIDplus:1508-76-5 "CAS Registry Number" xref: DrugBank:DB00387 "DrugBank" xref: KEGG DRUG:D00782 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8448 ! procyclidine [Term] id: CHEBI:8452 name: 3,6-diaminoacridine alt_id: CHEBI:188248 def: "An aminoacridine that has formula C13H11N3." [] synonym: "2,8-Diaminoacridine" RELATED [ChemIDplus:] synonym: "2,8-Diaminoacridinium" RELATED [ChemIDplus:] synonym: "3,6-Diaminoacridinium" RELATED [ChemIDplus:] synonym: "acridine-3,6-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H11N3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WDVSHHCDHLJJJR-UHFFFAOYAC" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc2cc3ccc(N)cc3nc2c1" RELATED SMILES [ChEBI:] synonym: "Proflavin" RELATED [ChemIDplus:] synonym: "proflavina" RELATED INN [ChemIDplus:] synonym: "proflavine" RELATED INN [WHO MedNet:] synonym: "proflavine" RELATED INN [ChEBI:] synonym: "proflavinum" RELATED INN [ChemIDplus:] xref: Beilstein:166050 "Beilstein Registry Number" xref: ChemIDplus:92-62-6 "CAS Registry Number" xref: DrugBank:DB01123 "DrugBank" xref: KEGG COMPOUND:C11181 "KEGG COMPOUND" xref: NIST Chemistry WebBook:92-62-6 "CAS Registry Number" is_a: CHEBI:51803 ! aminoacridine relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:8454 name: progoitrin def: "A xi-progoitrin that has formula C11H18NO10S2." [] synonym: "(R)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChemIDplus:] synonym: "(R)-2-hydroxybut-3-enylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1/fC11H18NO10S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYHSVHWQEVDFQT-ASEZLZOFDX" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(C[C@@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Progoitrin" EXACT [KEGG COMPOUND:] xref: Beilstein:3725711 "Beilstein Registry Number" xref: Beilstein:6640047 "Beilstein Registry Number" xref: ChemIDplus:585-95-5 "CAS Registry Number" xref: KEGG COMPOUND:585-95-5 "CAS Registry Number" xref: KEGG COMPOUND:C08425 "KEGG COMPOUND" is_a: CHEBI:47798 ! xi-progoitrin [Term] id: CHEBI:8455 name: proguanil def: "A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms." [] synonym: "1-(p-chlorophenyl)-5-isopropylbiguanide" RELATED [ChEBI:] synonym: "C11H16ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "Chlorguanide" RELATED [ChemIDplus:] synonym: "Chloroguanide" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)/f/h13-17H" RELATED InChI [ChEBI:] synonym: "InChIKey=SSOLNOMRVKKSON-FLTHVXQUCG" RELATED InChIKey [ChEBI:] synonym: "N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide" RELATED [KEGG COMPOUND:] synonym: "N-(4-chlorophenyl)-N'-(propan-2-yl)imidodicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "proguanil" RELATED INN [ChemIDplus:] synonym: "proguanilum" RELATED INN [ChemIDplus:] xref: Beilstein:2811599 "Beilstein Registry Number" xref: ChemIDplus:500-92-5 "CAS Registry Number" xref: CiteXplore:10848923 "PubMed citation" xref: KEGG COMPOUND:500-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C07631 "KEGG COMPOUND" is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:53662 ! biguanides relationship: has_role CHEBI:35442 ! antiparasitic drug relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:8459 name: promazine alt_id: CHEBI:116391 def: "A phenothiazine derivative having a 3-(dimethylaminopropyl) group at the N-10 position." [] synonym: "10-(3-(Dimethylamino)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2Sc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZGUGWUXLJSTTMA-UHFFFAOYAX" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-Dimethylaminopropyl)phenothiazine" RELATED [ChemIDplus:] synonym: "N-Dimethylamino-1-methylethyl thiodiphenylamine" RELATED [ChemIDplus:] synonym: "promazina" RELATED INN [ChemIDplus:] synonym: "Promazine" EXACT [KEGG COMPOUND:] synonym: "promazine" RELATED INN [ChEBI:] synonym: "promazinum" RELATED INN [ChemIDplus:] xref: Beilstein:244925 "Beilstein Registry Number" xref: ChemIDplus:58-40-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00420 "DrugBank" xref: KEGG COMPOUND:C07379 "KEGG COMPOUND" xref: KEGG DRUG:D08430 "KEGG DRUG" xref: Patent:US2519886 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:8460 name: promazine hydrochloride def: "A hydrochloride that has formula C17H20N2S.HCl." [] synonym: "10-(3-(Dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "10-(gamma-Dimethylamino-n-propyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "10H-Phenothiazine-10-propanamine, N,N-dimethyl-,monohydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc3ccccc13" RELATED SMILES [ChEBI:] synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H/fC17H20N2S.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JIVSXRLRGOICGA-HAECUVCECN" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Protactyl" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:3753230 "Beilstein Registry Number" xref: ChemIDplus:53-60-1 "CAS Registry Number" xref: DrugBank:DB00420 "DrugBank" xref: KEGG DRUG:D00797 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8459 ! promazine [Term] id: CHEBI:8461 name: promethazine alt_id: CHEBI:127368 def: "A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety." [] synonym: "(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine" RELATED [ChemIDplus:] synonym: "10-(2-Dimethylaminopropyl)phenothiazine" RELATED [KEGG COMPOUND:] synonym: "10-[2-(dimethylamino)propyl]phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CN1c2ccccc2Sc2ccccc12)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PWWVAXIEGOYWEE-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "proazamine" RELATED [ChemIDplus:] synonym: "prometazina" RELATED INN [ChEBI:] synonym: "Promethazine" EXACT [KEGG COMPOUND:] synonym: "promethazine" RELATED INN [ChEBI:] synonym: "promethazinum" RELATED INN [ChEBI:] xref: Beilstein:88554 "Beilstein Registry Number" xref: ChemIDplus:60-87-7 "CAS Registry Number" xref: DrugBank:DB01069 "DrugBank" xref: Gmelin:337077 "Gmelin Registry Number" xref: KEGG COMPOUND:60-87-7 "CAS Registry Number" xref: KEGG COMPOUND:C07404 "KEGG COMPOUND" xref: KEGG DRUG:D00494 "KEGG DRUG" xref: NIST Chemistry WebBook:60-87-7 "CAS Registry Number" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:8462 name: promethazine hydrochloride def: "The hydrochloride salt of promethazine." [] synonym: "(+-)-10-(2-(Dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "10-(2-Dimethylamino-1-propyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "10-(3-Dimethylaminoisopropyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CC(CN1c2ccccc2Sc3ccccc13)N(C)C" RELATED SMILES [ChEBI:] synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:] synonym: "Fenergan" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H/fC17H20N2S.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XXPDBLUZJRXNNZ-HAECUVCECM" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:4166397 "Beilstein Registry Number" xref: ChemIDplus:58-33-3 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: DrugBank:DB01069 "DrugBank" xref: KEGG DRUG:D00480 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8461 ! promethazine [Term] id: CHEBI:8464 name: prontosil alt_id: CHEBI:554014 def: "A diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position." [] synonym: "4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13N5O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+/f/h15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=ABBQGOCHXSPKHJ-VHOFBASHDI" RELATED InChIKey [ChEBI:] synonym: "Nc1ccc(c(N)c1)\\N=N\\c1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "p-((2,4-Diaminophenyl)azo)benzenesulphonamide" RELATED [ChemIDplus:] synonym: "Prontosil" EXACT [KEGG COMPOUND:] synonym: "Prontosil rubrum" RELATED [KEGG COMPOUND:] synonym: "Rubiazol" RELATED [ChemIDplus:] synonym: "Sulfamidochrysoidine" RELATED [KEGG COMPOUND:] xref: Beilstein:757127 "Beilstein Registry Number" xref: ChemIDplus:103-12-8 "CAS Registry Number" xref: KEGG COMPOUND:103-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C07573 "KEGG COMPOUND" is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:45373 ! sulfanilamide [Term] id: CHEBI:8473 name: propane-1-thiol def: "An alkanethiol that has formula C3H8S." [] synonym: "1-Mercaptopropane" RELATED [ChemIDplus:] synonym: "1-Propyl mercaptan" RELATED [ChemIDplus:] synonym: "1-Propylmercaptan" RELATED [ChemIDplus:] synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SUVIGLJNEAMWEG-UHFFFAOYAT" RELATED InChIKey [ChEBI:] synonym: "n-Propyl mercaptan" RELATED [ChemIDplus:] synonym: "n-Propylmercaptan" RELATED [ChemIDplus:] synonym: "n-Propylthiol" RELATED [ChemIDplus:] synonym: "n-Thiopropyl alcohol" RELATED [ChemIDplus:] synonym: "Propane-1-thiol" EXACT [KEGG COMPOUND:] synonym: "propane-1-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "Propanethiol" RELATED [KEGG COMPOUND:] synonym: "Propyl mercaptan" RELATED [KEGG COMPOUND:] synonym: "Propylthiol" RELATED [ChemIDplus:] synonym: "Thiopropyl alcohol" RELATED [ChemIDplus:] xref: Beilstein:1696860 "Beilstein Registry Number" xref: ChemIDplus:107-03-9 "CAS Registry Number" xref: KEGG COMPOUND:107-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C08390 "KEGG COMPOUND" is_a: CHEBI:47908 ! alkanethiol [Term] id: CHEBI:8474 name: propane-2-thiol def: "An alkanethiol that has formula C3H8S." [] synonym: "1-Methylethanethiol" RELATED [ChemIDplus:] synonym: "2-Mercaptopropane" RELATED [ChemIDplus:] synonym: "2-Propanethiol" RELATED [KEGG COMPOUND:] synonym: "2-Propanethiol" RELATED [ChemIDplus:] synonym: "2-Propylmercaptan" RELATED [ChemIDplus:] synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8S/c1-3(2)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KJRCEJOSASVSRA-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Isopropanethiol" RELATED [ChemIDplus:] synonym: "Isopropyl mercaptan" RELATED [KEGG COMPOUND:] synonym: "Isopropyl mercaptan" RELATED [ChemIDplus:] synonym: "Isopropylmercaptan" RELATED [ChemIDplus:] synonym: "Isopropylthiol" RELATED [ChemIDplus:] synonym: "propane-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "Propane-2-thiol" EXACT [KEGG COMPOUND:] xref: Beilstein:605260 "Beilstein Registry Number" xref: ChemIDplus:75-33-2 "CAS Registry Number" xref: KEGG COMPOUND:75-33-2 "CAS Registry Number" xref: KEGG COMPOUND:C08391 "KEGG COMPOUND" is_a: CHEBI:47908 ! alkanethiol [Term] id: CHEBI:8478 name: propanoyl phosphate synonym: "CCC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] synonym: "InChIKey=FMNMEQSRDWIBFO-JYEHRPOACL" RELATED InChIKey [ChEBI:] synonym: "propanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Propanoyl phosphate" EXACT [KEGG COMPOUND:] synonym: "Propionyl phosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:1772821 "Beilstein Registry Number" xref: KEGG COMPOUND:C02876 "KEGG COMPOUND" is_a: CHEBI:16826 ! acyl phosphate relationship: has_functional_parent CHEBI:30768 ! propionic acid [Term] id: CHEBI:848 name: 2'-phosphoadenylyl sulfate relationship: has_functional_parent CHEBI:17709 ! 5'-adenylyl sulfate relationship: has_functional_parent CHEBI:28355 ! adenosine 2',5'-bisphosphate [Term] id: CHEBI:8491 name: propiomazine def: "A secondary amine that has formula C20H24N2OS." [] synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "10-(2-Dimethylaminopropyl)-2-propionylphenothiazine" RELATED [ChemIDplus:] synonym: "2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "3-Propionyl-10-dimethylaminoisopropylphenothiazine" RELATED [ChemIDplus:] synonym: "C20H24N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UVOIBTBFPOZKGP-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "propiomazina" RELATED INN [ChEBI:] synonym: "propiomazine" RELATED INN [ChEBI:] synonym: "propiomazinum" RELATED INN [ChEBI:] xref: Beilstein:39712 "Beilstein Registry Number" xref: ChemIDplus:362-29-8 "CAS Registry Number" xref: DrugBank:DB00777 "DrugBank" xref: KEGG COMPOUND:C07405 "KEGG COMPOUND" xref: KEGG DRUG:D02361 "KEGG DRUG" xref: Patent:FR1176919 "Patent" is_a: CHEBI:17087 ! ketone is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:8492 name: propiomazine hydrochloride def: "A hydrochloride that has formula C20H24N2OS.HCl." [] synonym: "1-(10-(2-(Dimethylamino)propyl)phenothiazin-2-yl)-1-propanone monohydrochloride" RELATED [ChemIDplus:] synonym: "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "C20H24N2OS.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H/fC20H24N2OS.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UGVNGSMLNPWNNA-LEGXMKCGCY" RELATED InChIKey [ChEBI:] synonym: "Largon" RELATED [KEGG COMPOUND:] synonym: "Propiomazine hydrochloride" EXACT [KEGG COMPOUND:] xref: Beilstein:3783816 "Beilstein Registry Number" xref: ChemIDplus:1240-15-9 "CAS Registry Number" xref: DrugBank:DB00777 "DrugBank" xref: KEGG COMPOUND:C07384 "KEGG COMPOUND" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8491 ! propiomazine [Term] id: CHEBI:8497 name: propoxyphene def: "A propanoate ester that has formula C22H29NO2." [] synonym: "1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H29NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)OC(Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22?/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XLMALTXPSGQGBX-ZZWBGTBQBN" RELATED InChIKey [ChEBI:] xref: Beilstein:2167828 "Beilstein Registry Number" xref: DrugBank:DB00647 "DrugBank" xref: Patent:US2728779 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:36243 ! propanoate ester [Term] id: CHEBI:8498 name: dextropropoxyphene hydrochloride def: "A hydrochloride that has formula C22H29NO2.HCl." [] synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane hydrochloride" RELATED [ChemIDplus:] synonym: "(+)-Propoxyphene hydrochloride" RELATED [ChemIDplus:] synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate (ester) hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C22H29NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C22H30ClNO2" RELATED FORMULA [ChEBI:] synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride" RELATED [ChemIDplus:] synonym: "d-Propoxyphene monohydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1/fC22H29NO2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMQBBUPJKANITL-ZSIJKSFRDN" RELATED InChIKey [ChEBI:] synonym: "Propoxyphene HCl" RELATED [ChemIDplus:] xref: Beilstein:3921442 "Beilstein Registry Number" xref: ChemIDplus:1639-60-7 "CAS Registry Number" xref: DrugBank:DB00647 "DrugBank" xref: KEGG DRUG:D00482 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51173 ! dextropropoxyphene [Term] id: CHEBI:8499 name: propranolol alt_id: CHEBI:101370 def: "A secondary amine that has formula C16H21NO2." [] synonym: "1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol" RELATED [ChemIDplus:] synonym: "1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol" RELATED [IUPAC:] synonym: "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Propranolol" RELATED [NIST Chemistry WebBook:] synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NCC(O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=AQHHHDLHHXJYJD-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Propanalol" RELATED [NIST Chemistry WebBook:] synonym: "Propanolol" RELATED [NIST Chemistry WebBook:] synonym: "propranolol" RELATED INN [ChemIDplus:] synonym: "Propranolol" EXACT [KEGG COMPOUND:] synonym: "propranolol" RELATED INN [WHO MedNet:] synonym: "propranololo" RELATED [WHO MedNet:] synonym: "propranololum" RELATED INN [WHO MedNet:] xref: Beilstein:987417 "Beilstein Registry Number" xref: ChemIDplus:525-66-6 "CAS Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: KEGG COMPOUND:525-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C07407 "KEGG COMPOUND" xref: NIST Chemistry WebBook:525-66-6 "CAS Registry Number" is_a: CHEBI:32863 ! secondary amine relationship: has_functional_parent CHEBI:10319 ! 1-naphthol relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38070 ! anti-arrhythmia drug [Term] id: CHEBI:8500 name: propranolol hydrochloride def: "A hydrochloride that has formula C16H21NO2.HCl." [] synonym: "(+-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(1-Naphthyloxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride" RELATED [ChemIDplus:] synonym: "1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-Isopropylamino-3-(1-naphthoxy)-propan-2-ol-hydrochloride" RELATED [ChemIDplus:] synonym: "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:] synonym: "C16H22ClNO2" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/fC16H21NO2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZMRUPTIKESYGQW-JCFWOXMLCJ" RELATED InChIKey [ChEBI:] xref: Beilstein:4164259 "Beilstein Registry Number" xref: ChemIDplus:318-98-9 "CAS Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: KEGG DRUG:D00483 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8499 ! propranolol [Term] id: CHEBI:8502 name: 6-propyl-2-thiouracil alt_id: CHEBI:521208 synonym: "2,3-dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "4-propyl-2-thiouracil" RELATED [ChemIDplus:] synonym: "6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-propyl-2-thiouracil" EXACT [ChemIDplus:] synonym: "6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" RELATED [IUPAC:] synonym: "C7H10N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1cc(=O)[nH]c(=S)[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/f/h8-9H" RELATED InChI [ChEBI:] synonym: "InChIKey=KNAHARQHSZJURB-DEPUQRHOCL" RELATED InChIKey [ChEBI:] synonym: "Propylthiouracil" RELATED [KEGG COMPOUND:] synonym: "Tegretol" RELATED [NIST Chemistry WebBook:] xref: Beilstein:130039 "Beilstein Registry Number" xref: ChemIDplus:51-52-5 "CAS Registry Number" xref: Gmelin:1998546 "Gmelin Registry Number" xref: KEGG COMPOUND:51-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C07569 "KEGG COMPOUND" xref: NIST Chemistry WebBook:51-52-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:8504 name: prostanoic acid def: "A C20 fatty acid containing a cyclopentane ring, that serves as the structural basis of the prostaglandins." [] synonym: "7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=WGJJROVFWIXTPA-HKPXVOQADS" RELATED InChIKey [ChEBI:] synonym: "prostan-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Prostanoic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:5744307 "Beilstein Registry Number" xref: CiteXplore:6234649 "PubMed citation" xref: KEGG COMPOUND:C02064 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010000 "LIPID MAPS instance" is_a: CHEBI:26607 ! saturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:35744 ! carbocyclic fatty acid [Term] id: CHEBI:855 name: 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol def: "A triazole that has formula C20H15N3O2." [] synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol" RELATED [KEGG COMPOUND:] synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-bis(2-hydroxyphenyl)-1-phenyl-1H-1,2,4-triazole" RELATED [ChEBI:] synonym: "C20H15N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "decarboxydeferasirox" RELATED [ChEBI:] synonym: "InChI=1/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSVXKCSZMLMPBW-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1" RELATED SMILES [ChEBI:] xref: Beilstein:4541552 "Beilstein Registry Number" xref: KEGG COMPOUND:C11569 "KEGG COMPOUND" is_a: CHEBI:33853 ! phenols is_a: CHEBI:35727 ! triazoles [Term] id: CHEBI:857 name: 2,2'-iminodipropanoic acid synonym: "2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-Iminodipropanoate" RELATED [KEGG COMPOUND:] synonym: "Alanopine" RELATED [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(NC(C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] synonym: "InChIKey=FIOHTMQGSFVHEZ-PSPNOWEWCX" RELATED InChIKey [ChEBI:] xref: Beilstein:1725221 "Beilstein Registry Number" xref: Gmelin:406412 "Gmelin Registry Number" xref: KEGG COMPOUND:C03210 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: is_conjugate_acid_of CHEBI:17560 ! 2,2'-iminodipropanoate [Term] id: CHEBI:8597 name: protriptyline alt_id: CHEBI:128112 def: "A tricyclic antidepressant that has formula C19H21N." [] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "5-(3-methylaminopropyl)-5H-dibenzo[a,d]cycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "7-(3-methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene" RELATED [ChemIDplus:] synonym: "amimetilina" RELATED [ChemIDplus:] synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BWPIARFWQZKAIA-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "Protriptyline" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2217411 "Beilstein Registry Number" xref: ChemIDplus:438-60-8 "CAS Registry Number" xref: KEGG COMPOUND:438-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C07408 "KEGG COMPOUND" xref: NIST Chemistry WebBook:438-60-8 "CAS Registry Number" is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_parent_hydride CHEBI:35642 ! dibenzo[a,d][7]annulene [Term] id: CHEBI:8598 name: protriptyline hydrochloride def: "A tricyclic antidepressant that has formula C19H21N.HCl." [] synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "C19H21N.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H22ClN" RELATED FORMULA [ChEBI:] synonym: "Concordin" RELATED [ChemIDplus:] synonym: "InChI=1/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H/fC19H22N.Cl/h20H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OGQDIIKRQRZXJH-CEBYCRSPCT" RELATED InChIKey [ChEBI:] synonym: "MK-240" RELATED [ChemIDplus:] synonym: "Protriptyline hydrochloride" EXACT [ChemIDplus:] synonym: "Triptil" RELATED [ChemIDplus:] xref: Beilstein:6248587 "Beilstein Registry Number" xref: ChemIDplus:1225-55-4 "CAS Registry Number" xref: KEGG DRUG:D00484 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:36809 ! tricyclic antidepressant relationship: has_part CHEBI:8597 ! protriptyline [Term] id: CHEBI:8600 name: prunetin alt_id: CHEBI:561633 alt_id: CHEBI:583051 alt_id: CHEBI:584868 def: "A methoxyisoflavone that has formula C16H12O5." [] synonym: "4',5-dihydroxy-7-methoxyisoflavone" RELATED [ChEBI:] synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KQMVAGISDHMXJJ-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Prunetin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:552-59-0 "CAS Registry Number" xref: KEGG COMPOUND:552-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C10521 "KEGG COMPOUND" is_a: CHEBI:38755 ! hydroxyisoflavone is_a: CHEBI:38756 ! methoxyisoflavone [Term] id: CHEBI:8604 name: pseudoephedrine hydrochloride def: "A hydrochloride that has formula C10H15NO.HCl." [] synonym: "(+)-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C10H15NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C10H16ClNO" RELATED FORMULA [ChEBI:] synonym: "d-(alpha-(1-Methylamino)ethyl)benzyl alcohol hydrochloride" RELATED [ChemIDplus:] synonym: "D-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "d-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1/fC10H15NO.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BALXUFOVQVENIU-WUKQPHDLDV" RELATED InChIKey [ChEBI:] synonym: "L(+)-Pseudoephedrine hydrochloride" RELATED [ChemIDplus:] xref: Beilstein:3915112 "Beilstein Registry Number" xref: ChemIDplus:345-78-8 "CAS Registry Number" xref: DrugBank:DB00852 "DrugBank" xref: KEGG DRUG:D00485 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:51209 ! pseudoephedrine [Term] id: CHEBI:8612 name: psicofuranin is_a: CHEBI:26394 ! purine nucleoside is_a: CHEBI:33950 ! psicoses [Term] id: CHEBI:8613 name: psilocin alt_id: CHEBI:202382 def: "A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or " [] synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-N,N-dimethyltryptamine" RELATED [ChemIDplus:] synonym: "C12H16N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1c[nH]c2cccc(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SPCIYGNTAMCTRO-UHFFFAOYAI" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-4-hydroxytryptamine" RELATED [NIST Chemistry WebBook:] synonym: "Psilocin" EXACT [KEGG COMPOUND:] xref: Beilstein:160503 "Beilstein Registry Number" xref: ChemIDplus:520-53-6 "CAS Registry Number" xref: KEGG COMPOUND:520-53-6 "CAS Registry Number" xref: KEGG COMPOUND:C08312 "KEGG COMPOUND" xref: NIST Chemistry WebBook:520-53-6 "CAS Registry Number" is_a: CHEBI:48274 ! tryptamine alkaloid relationship: has_functional_parent CHEBI:28969 ! N,N-dimethyltryptamine relationship: has_role CHEBI:35499 ! hallucinogen [Term] id: CHEBI:8614 name: psilocybin alt_id: CHEBI:431146 def: "The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or " [] synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phosphoryloxy-N,N-dimethyltryptamine" RELATED [NIST Chemistry WebBook:] synonym: "C12H17N2O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/f/h15-16H" RELATED InChI [ChEBI:] synonym: "InChIKey=QVDSEJDULKLHCG-LUXCBXFACR" RELATED InChIKey [ChEBI:] synonym: "Indocybin" RELATED [ChemIDplus:] synonym: "O-phosphoryl-4-hydroxy-N,N-dimethyltryptamine" RELATED [NIST Chemistry WebBook:] synonym: "psilocin phosphate ester" RELATED [ChemIDplus:] synonym: "Psilocybin" EXACT [KEGG COMPOUND:] synonym: "psilocybine" RELATED INN [ChemIDplus:] synonym: "Psilocybine" RELATED [KEGG COMPOUND:] synonym: "psilocybinum" RELATED INN [ChemIDplus:] xref: Beilstein:273158 "Beilstein Registry Number" xref: ChemIDplus:520-52-5 "CAS Registry Number" xref: KEGG COMPOUND:520-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C07576 "KEGG COMPOUND" xref: NIST Chemistry WebBook:520-52-5 "CAS Registry Number" is_a: CHEBI:48274 ! tryptamine alkaloid relationship: has_functional_parent CHEBI:8613 ! psilocin relationship: has_role CHEBI:35499 ! hallucinogen [Term] id: CHEBI:8638 name: punicic acid def: "A polyunsaturated fatty acid containing three conjugated double bonds, making it similar to the conjugated linoleic acids. Abundant in seeds of the pomegranate Punica granatum, it is reported to exert important anticancer and anti-obesity effects." [] synonym: "(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "18:3 (n-5)" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C/C=C/C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "cis-9,trans-11,cis-13-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] synonym: "InChIKey=CUXYLFPMQMFGPL-GGFZUBRWDT" RELATED InChIKey [ChEBI:] synonym: "Punicic acid" EXACT [KEGG COMPOUND:] synonym: "trichosanic acid" RELATED [ChEBI:] xref: CiteXplore:15533261 "PubMed citation" xref: CiteXplore:15744587 "PubMed citation" xref: KEGG COMPOUND:544-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C08364 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030146 "LIPID MAPS instance" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:38382 ! octadeca-9,11,13-trienoic acid [Term] id: CHEBI:864 name: (S)-2,3,4,5-tetrahydrodipicolinic acid def: "A 2,3,4,5-tetrahydrodipicolinic acid that has formula C7H9NO4." [] synonym: "(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CXMBCXQHOXUCEO-NFIGNEPDDO" RELATED InChIKey [ChEBI:] synonym: "L-2,3,4,5-tetrahydrodipicolinic acid" RELATED [ChEBI:] synonym: "OC(=O)[C@@H]1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] xref: Beilstein:8979116 "Beilstein Registry Number" xref: KEGG COMPOUND:C03972 "KEGG COMPOUND" is_a: CHEBI:32976 ! 2,3,4,5-tetrahydrodipicolinic acid relationship: is_conjugate_acid_of CHEBI:16845 ! (S)-2,3,4,5-tetrahydrodipicolinate(2-) [Term] id: CHEBI:8645 name: purpurin alt_id: CHEBI:189981 def: "Tricyclic aromatic compound, derived from anthracene by substitution of oxo- groups at C-9 and C-10; and of hydroxyl groups at C-1, C-2 and C-4." [] synonym: "1,2,4-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,4-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,4-trihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-Trihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "hydroxylizaric acid" RELATED [ChemIDplus:] synonym: "InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H" RELATED InChI [ChEBI:] synonym: "InChIKey=BBNQQADTFFCFGB-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "Pr" RELATED [ChEBI:] synonym: "Purpurin" EXACT [KEGG COMPOUND:] synonym: "purpurine" RELATED [ChemIDplus:] xref: ChemIDplus:1887127 "Beilstein Registry Number" xref: ChemIDplus:81-54-9 "CAS Registry Number" xref: CiteXplore:14500876 "PubMed citation" xref: Gmelin:271628 "Gmelin Registry Number" xref: KEGG COMPOUND:81-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C10395 "KEGG COMPOUND" xref: NIST Chemistry WebBook:81-54-9 "CAS Registry Number" is_a: CHEBI:37488 ! trihydroxyanthraquinone [Term] id: CHEBI:8647 name: purpurogallin alt_id: CHEBI:203693 synonym: "2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,6-tetrahydroxy-5H-benzocycloheptene-5-one" RELATED [ChemIDplus:] synonym: "2,3,4,6-tetrahydroxybenzocyclohepten-5-one" RELATED [ChemIDplus:] synonym: "InChI=1/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=WDGFFVCWBZVLCE-XWKXFZRBCT" RELATED InChIKey [ChEBI:] synonym: "Oc1cc2cccc(O)c(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "Purpurogallin" EXACT [KEGG COMPOUND:] synonym: "purpurogalline" RELATED [ChemIDplus:] xref: ChemIDplus:1978265 "Beilstein Registry Number" xref: ChemIDplus:569-77-7 "CAS Registry Number" xref: KEGG COMPOUND:569-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C09964 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37513 ! 5H-benzocycloheptene [Term] id: CHEBI:8657 name: pyrazolate is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:38094 ! arenesulfonate ester [Term] id: CHEBI:8673 name: pyrimethamine def: "A folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis." [] synonym: "2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine" RELATED [ChemIDplus:] synonym: "2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine" RELATED [ChemIDplus:] synonym: "2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine" RELATED [ChemIDplus:] synonym: "5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine" RELATED [ChemIDplus:] synonym: "5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine" RELATED [ChemIDplus:] synonym: "5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine" RELATED [ChemIDplus:] synonym: "5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13ClN4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "CD" RELATED [DrugBank:] synonym: "Chloridine" RELATED [DrugBank:] synonym: "Chloridyn" RELATED [DrugBank:] synonym: "Diaminopyritamin" RELATED [ChemIDplus:] synonym: "Ethylpyrimidine" RELATED [ChemIDplus:] synonym: "InChI=1/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/f/h14-15H2" RELATED InChI [ChEBI:] synonym: "InChIKey=WKSAUQYGYAYLPV-KHCWMJRFCQ" RELATED InChIKey [ChEBI:] synonym: "pirimetamina" RELATED INN [ChemIDplus:] synonym: "Primethamine" RELATED [DrugBank:] synonym: "pyrimethamine" RELATED INN [ChemIDplus:] synonym: "pyrimethaminum" RELATED INN [ChemIDplus:] xref: Beilstein:219864 "Beilstein Registry Number" xref: ChemIDplus:58-14-0 "CAS Registry Number" xref: CiteXplore:3377143 "PubMed citation" xref: DrugBank:DB00205 "DrugBank" xref: KEGG COMPOUND:58-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C07391 "KEGG COMPOUND" xref: KEGG DRUG:D00488 "KEGG DRUG" xref: NIST Chemistry WebBook:58-14-0 "CAS Registry Number" is_a: CHEBI:38338 ! aminopyrimidine relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:8676 name: pyrimidine 2'-deoxyriboside 5'-phosphate is_a: CHEBI:36995 ! pyrimidine 2'-deoxyribonucleoside 5'-monophosphate [Term] id: CHEBI:87 name: (-)-chimonanthine def: "A chimonanthine that has formula C22H26N4." [] synonym: "(-)-Chimonanthine" EXACT [KEGG COMPOUND:] synonym: "(3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-demethylcalycanthidine" RELATED [ChemIDplus:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])Nc1ccccc21" RELATED SMILES [ChEBI:] synonym: "C22H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Chimonanthin" RELATED [ChemIDplus:] synonym: "chimonanthine" RELATED [ChemIDplus:] synonym: "InChI=1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HOYXPMHLHJOGHD-FNAHDJPLBQ" RELATED InChIKey [ChEBI:] xref: Beilstein:1229277 "Beilstein Registry Number" xref: ChemIDplus:5545-89-1 "CAS Registry Number" xref: KEGG COMPOUND:5545-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C09133 "KEGG COMPOUND" is_a: CHEBI:38955 ! chimonanthine relationship: is_enantiomer_of CHEBI:38953 ! (+)-chimonanthine [Term] id: CHEBI:8707 name: quetiapine alt_id: CHEBI:134234 def: "A dibenzothiazepine that has formula C21H25N3O2S." [] synonym: "2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol" RELATED [KEGG COMPOUND:] synonym: "2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H25N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2" RELATED InChI [ChEBI:] synonym: "InChIKey=URKOMYMAXPYINW-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24" RELATED SMILES [ChEBI:] synonym: "quetiapina" RELATED INN [ChEBI:] synonym: "quetiapine" RELATED INN [ChEBI:] synonym: "Quetiapine" EXACT [KEGG COMPOUND:] synonym: "quetiapinum" RELATED INN [ChEBI:] xref: ChemIDplus:111974-69-7 "CAS Registry Number" xref: DrugBank:DB01224 "DrugBank" xref: KEGG COMPOUND:C07397 "KEGG COMPOUND" xref: Patent:EP240228 "Patent" xref: Patent:US4879288 "Patent" is_a: CHEBI:39268 ! dibenzothiazepine is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37887 ! adrenergic antagonist relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:8708 name: quetiapine fumarate def: "A fumarate salt that has formula (C21H25N3O2S)2.C4H4O4." [] synonym: "(C21H25N3O2S)2.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)" RELATED [ChemIDplus:] synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24.OCCOCCN5CCN(CC5)C6=Nc7ccccc7Sc8ccccc68" RELATED SMILES [ChEBI:] synonym: "bis{2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol} (2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/f2C21H25N3O2S.C4H2O4.2H/q;;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZTHJULTYCAQOIJ-YNKVCKNQDI" RELATED InChIKey [ChEBI:] synonym: "Seroquel" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:111974-72-2 "CAS Registry Number" xref: DrugBank:DB01224 "DrugBank" xref: KEGG DRUG:D00458 "KEGG DRUG" is_a: CHEBI:50921 ! fumarate salt relationship: has_part CHEBI:8707 ! quetiapine [Term] id: CHEBI:8711 name: quinacrine alt_id: CHEBI:102355 alt_id: CHEBI:291670 alt_id: CHEBI:406440 alt_id: CHEBI:461503 def: "An acridine that has formula C23H30ClN3O." [] synonym: "2-methoxy-6-chloro-9-diethylaminopentylaminoacridine" RELATED [ChemIDplus:] synonym: "3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine" RELATED [ChemIDplus:] synonym: "4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine" RELATED [ChemIDplus:] synonym: "C23H30ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=GPKJTRJOBQGKQK-LNNLXFCOCD" RELATED InChIKey [ChEBI:] synonym: "mepacrine" RELATED [ChemIDplus:] synonym: "N(4)-(6-chloro-2-methoxy-9-acridinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "Quinacrine" EXACT [KEGG COMPOUND:] xref: Beilstein:497807 "Beilstein Registry Number" xref: Beilstein:95500 "Beilstein Registry Number" xref: ChemIDplus:83-89-6 "CAS Registry Number" xref: KEGG COMPOUND:83-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C07339 "KEGG COMPOUND" is_a: CHEBI:22213 ! acridines relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:8712 name: quinalphos def: "An organothiophosphate insecticide that has formula C12H15N2O3PS." [] synonym: "Bayrusil" RELATED [ChemIDplus:] synonym: "C12H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cnc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "Diethyl O-(2-quinoxalyl) phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "Diethyl O-(quinoxalin-2-yl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JYQUHIFYBATCCY-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "O,O-diethyl O-quinoxalin-2-yl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-quinoxalin-2-yl thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester" RELATED [ChemIDplus:] synonym: "Quinalphos" EXACT [KEGG COMPOUND:] xref: ChemIDplus:13593-03-8 "CAS Registry Number" xref: KEGG COMPOUND:13593-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C11030 "KEGG COMPOUND" is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38890 ! quinoxalin-2-ol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! acetylcholinesterase inhibitor [Term] id: CHEBI:8713 name: quinapril alt_id: CHEBI:554141 def: "An isoquinoline that has formula C25H30N2O5." [] synonym: "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H30N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1/f/h29H" RELATED InChI [ChEBI:] synonym: "InChIKey=JSDRRTOADPPCHY-YHZYPMOJDP" RELATED InChIKey [ChEBI:] synonym: "quinapril" RELATED INN [ChemIDplus:] synonym: "Quinapril" EXACT [KEGG COMPOUND:] synonym: "Quinaprilum" RELATED [ChemIDplus:] xref: ChemIDplus:85441-61-8 "CAS Registry Number" xref: DrugBank:DB00881 "DrugBank" xref: KEGG COMPOUND:85441-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C07398 "KEGG COMPOUND" xref: KEGG DRUG:D03752 "KEGG DRUG" is_a: CHEBI:24922 ! isoquinolines relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor [Term] id: CHEBI:8714 name: quinapril hydrochloride def: "A hydrochloride that has formula C25H31ClN2O5." [] synonym: "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Accupril" RELATED BRAND_NAME [DrugBank:] synonym: "Accuprin" RELATED BRAND_NAME [DrugBank:] synonym: "Accupro" RELATED BRAND_NAME [DrugBank:] synonym: "Acequin" RELATED BRAND_NAME [DrugBank:] synonym: "Acuitel" RELATED BRAND_NAME [DrugBank:] synonym: "C25H30N2O5.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C25H31ClN2O5" RELATED FORMULA [ChEBI:] synonym: "Cl[H].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1/f/h29H;" RELATED InChI [ChEBI:] synonym: "InChIKey=IBBLRJGOOANPTQ-OMVUNNEKDL" RELATED InChIKey [ChEBI:] synonym: "Korec" RELATED BRAND_NAME [DrugBank:] synonym: "Quinapril hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Quinazil" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:5699760 "Beilstein Registry Number" xref: KEGG COMPOUND:82586-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C07340 "KEGG COMPOUND" xref: KEGG DRUG:D00459 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8713 ! quinapril [Term] id: CHEBI:8716 name: quinestrol def: "An estrogen that has formula C25H32O2." [] synonym: "17-alpha-Ethinylestradiol 3-cyclopentyl ether" RELATED [DrugBank:] synonym: "17alpha-Ethynylestradiol 3-cyclopentyl ether" RELATED [DrugBank:] synonym: "3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc4cc(OC5CCCC5)ccc24" RELATED SMILES [ChEBI:] synonym: "C25H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Estradiol-17-beta 3-cyclopentyl ether" RELATED [DrugBank:] synonym: "InChI=1/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PWZUUYSISTUNDW-VAFBSOEGBG" RELATED InChIKey [ChEBI:] synonym: "Quilea" RELATED BRAND_NAME [DrugBank:] synonym: "quinestrol" RELATED INN [ChemIDplus:] synonym: "Quinestrol" EXACT [KEGG COMPOUND:] synonym: "quinestrolum" RELATED INN [ChemIDplus:] xref: Beilstein:3038592 "Beilstein Registry Number" xref: ChemIDplus:152-43-2 "CAS Registry Number" xref: DrugBank:DB04575 "DrugBank" xref: KEGG COMPOUND:152-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C07619 "KEGG COMPOUND" xref: KEGG DRUG:D00576 "KEGG DRUG" xref: LIPID MAPS:LMST02010037 "LIPID MAPS instance" xref: Patent:US3159543 "Patent" xref: Patent:US3231567 "Patent" is_a: CHEBI:36838 ! 17-hydroxy steroid is_a: CHEBI:50114 ! estrogen relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol [Term] id: CHEBI:8736 name: (R)-(+)-propranolol alt_id: CHEBI:108070 alt_id: CHEBI:110099 def: "A propranolol that has formula C16H21NO2." [] synonym: "(+)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol" RELATED [ChemIDplus:] synonym: "(+)-Propranolol" RELATED [ChemIDplus:] synonym: "(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2R-Propranolol" RELATED [ChemIDplus:] synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NC[C@@H](O)COc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "D-Propranolol" RELATED [ChemIDplus:] synonym: "Dexpropranolol" RELATED [KEGG COMPOUND:] synonym: "dexpropranolol" RELATED INN [WHO MedNet:] synonym: "dexpropranolol" RELATED INN [ChEBI:] synonym: "dexpropranololum" RELATED INN [WHO MedNet:] synonym: "Dextropropranolol" RELATED [ChemIDplus:] synonym: "InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=AQHHHDLHHXJYJD-CQSZACIVBD" RELATED InChIKey [ChEBI:] synonym: "R (+)-Propanolol" RELATED [KEGG COMPOUND:] synonym: "R-(+)-Propranolol" RELATED [KEGG COMPOUND:] xref: Beilstein:4140099 "Beilstein Registry Number" xref: ChemIDplus:5051-22-9 "CAS Registry Number" xref: DrugBank:DB00571 "DrugBank" xref: KEGG COMPOUND:5051-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C11193 "KEGG COMPOUND" is_a: CHEBI:8499 ! propranolol [Term] id: CHEBI:8746 name: (R)-salbutamol alt_id: CHEBI:211482 def: "An albuterol that has formula C13H21NO3." [] synonym: "(-)-Albuterol" RELATED [ChemIDplus:] synonym: "(-)-Salbutamol" RELATED [ChemIDplus:] synonym: "(R)-albuterol" RELATED [ChEBI:] synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NDAUXUAQIAJITI-LBPRGKRZBB" RELATED InChIKey [ChEBI:] synonym: "Levalbuterol" RELATED [KEGG COMPOUND:] synonym: "Levosalbutamol" RELATED [ChemIDplus:] synonym: "R-Salbutamol" RELATED [KEGG COMPOUND:] xref: Beilstein:5741175 "Beilstein Registry Number" xref: ChemIDplus:34391-04-3 "CAS Registry Number" xref: KEGG COMPOUND:34391-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C11770 "KEGG COMPOUND" is_a: CHEBI:2549 ! albuterol [Term] id: CHEBI:8768 name: rabeprazole alt_id: CHEBI:322203 alt_id: CHEBI:519599 def: "A sulfoxide that has formula C18H21N3O3S." [] synonym: "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H21N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clofezone" RELATED [ChemIDplus:] synonym: "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=YREYEVIYCVEVJK-UYBDAZJACM" RELATED InChIKey [ChEBI:] synonym: "Rabeprazole" EXACT [KEGG COMPOUND:] synonym: "rabeprazole" RELATED INN [ChEBI:] xref: Beilstein:8159014 "Beilstein Registry Number" xref: ChemIDplus:117976-89-3 "CAS Registry Number" xref: DrugBank:DB01129 "DrugBank" xref: KEGG COMPOUND:117976-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C07864 "KEGG COMPOUND" is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35813 ! sulfoxide relationship: has_role CHEBI:49200 ! proton pump inhibitor relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: is_conjugate_acid_of CHEBI:49199 ! rabeprazole(1-) [Term] id: CHEBI:8769 name: rabeprazole sodium def: "An organic sodium salt that has formula C18H20N3O3S.Na." [] synonym: "[Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:] synonym: "Aciphex" RELATED [KEGG DRUG:] synonym: "AcipHex" RELATED BRAND_NAME [DrugBank:] synonym: "C18H20N3NaO3S" RELATED FORMULA [ChEBI:] synonym: "C18H20N3O3S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=KRCQSTCYZUOBHN-UHFFFAOYAH" RELATED InChIKey [ChEBI:] synonym: "Pariet" RELATED BRAND_NAME [DrugBank:] synonym: "Rabeprazole sodium" EXACT [KEGG COMPOUND:] synonym: "sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium rabeprazole" RELATED [KEGG DRUG:] xref: Beilstein:7561607 "Beilstein Registry Number" xref: ChemIDplus:117976-90-6 "CAS Registry Number" xref: KEGG COMPOUND:117976-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C07865 "KEGG COMPOUND" xref: KEGG DRUG:D00724 "KEGG DRUG" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:49199 ! rabeprazole(1-) [Term] id: CHEBI:8772 name: raloxifene alt_id: CHEBI:106914 def: "A benzothiophene that has formula C28H27NO4S." [] synonym: "(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone" RELATED [ChemIDplus:] synonym: "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H27NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=GZUITABIAKMVPG-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "LY 139481" RELATED [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4" RELATED SMILES [ChEBI:] synonym: "Raloxifene" EXACT [KEGG COMPOUND:] synonym: "raloxifene" RELATED INN [ChemIDplus:] synonym: "raloxifene" RELATED INN [ChEBI:] synonym: "raloxifeno" RELATED INN [ChemIDplus:] synonym: "raloxifenum" RELATED INN [ChemIDplus:] xref: Beilstein:4890356 "Beilstein Registry Number" xref: ChemIDplus:84449-90-1 "CAS Registry Number" xref: DrugBank:DB00481 "DrugBank" xref: KEGG COMPOUND:C07228 "KEGG COMPOUND" xref: Patent:EP62503 "Patent" xref: Patent:US4418068 "Patent" is_a: CHEBI:38767 ! benzothiophenes relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: has_role CHEBI:50739 ! estrogen receptor modulator [Term] id: CHEBI:8774 name: ramipril def: "A cyclopentapyrrole that has formula C23H32N2O5." [] synonym: "(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-ethoxycarbonyl-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-(1(R*(R*)),2alpha,3abeta,6abeta))-1-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid." RELATED [ChemIDplus:] synonym: "[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "Altace (TN)" RELATED [KEGG DRUG:] synonym: "C23H32N2O5" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=HDACQVRGBOVJII-ZUWNEQGUDP" RELATED InChIKey [ChEBI:] synonym: "Ramipril" EXACT [KEGG DRUG:] synonym: "Tritace" RELATED [ChemIDplus:] xref: Beilstein:4214464 "Beilstein Registry Number" xref: ChemIDplus:87333-19-5 "CAS Registry Number" xref: KEGG DRUG:87333-19-5 "CAS Registry Number" xref: KEGG DRUG:D00421 "KEGG DRUG" is_a: CHEBI:36244 ! dicarboxylic acid monoester is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:38296 ! cyclopentapyrrole relationship: has_role CHEBI:35457 ! angiotensin-converting enzyme inhibitor [Term] id: CHEBI:8776 name: ranitidine alt_id: CHEBI:110685 alt_id: CHEBI:111460 synonym: "(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+" RELATED InChI [ChEBI:] synonym: "InChIKey=VMXUWOKSQNHOCA-UKTHLTGXBF" RELATED InChIKey [ChEBI:] synonym: "ranitidina" RELATED INN [ChemIDplus:] synonym: "ranitidine" RELATED INN [ChemIDplus:] synonym: "ranitidinum" RELATED INN [ChemIDplus:] xref: Beilstein:4327819 "Beilstein Registry Number" xref: ChemIDplus:66357-35-5 "CAS Registry Number" xref: DrugBank:DB00863 "DrugBank" xref: KEGG DRUG:D00422 "KEGG DRUG" xref: Patent:FR2384765 "Patent" xref: Patent:US4128658 "Patent" is_a: CHEBI:24129 ! furans relationship: has_role CHEBI:37961 ! H2-receptor antagonist relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:8777 name: ranitidine hydrochloride def: "A hydrochloride that has formula C13H22N4O3S.HCl." [] synonym: "(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "Alquen" RELATED BRAND_NAME [DrugBank:] synonym: "C13H22N4O3S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H23ClN4O3S" RELATED FORMULA [ChEBI:] synonym: "Coralen" RELATED BRAND_NAME [DrugBank:] synonym: "Fendibina" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrial" RELATED BRAND_NAME [DrugBank:] synonym: "Gastridina" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrolav" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;/fC13H22N4O3S.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=GGWBHVILAJZWKJ-VTSHFJAMDM" RELATED InChIKey [ChEBI:] synonym: "Kuracid" RELATED BRAND_NAME [DrugBank:] synonym: "Nu-Ranit" RELATED BRAND_NAME [DrugBank:] synonym: "Rani-nerton" RELATED BRAND_NAME [DrugBank:] synonym: "Rani-Q" RELATED BRAND_NAME [DrugBank:] synonym: "Raniben" RELATED BRAND_NAME [DrugBank:] synonym: "Raniberl" RELATED BRAND_NAME [DrugBank:] synonym: "Ranibeta" RELATED BRAND_NAME [DrugBank:] synonym: "Ranibloc" RELATED BRAND_NAME [DrugBank:] synonym: "Ranitidine HCL" RELATED [ChemIDplus:] synonym: "Zantac" RELATED BRAND_NAME [DrugBank:] xref: ChemIDplus:66357-59-3 "CAS Registry Number" xref: DrugBank:DB00863 "DrugBank" xref: KEGG DRUG:D00673 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:8776 ! ranitidine [Term] id: CHEBI:8798 name: 4a,5-dihydroriboflavin def: "Riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond." [] synonym: "1-deoxy-1-{7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "4a,5-dihydroriboflavine" RELATED [ChemIDplus:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine" RELATED [ChemIDplus:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4aH)-dione" RELATED [IUPAC:] synonym: "C17H22N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13?,14-/m0/s1/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=UTKDOUCGQVLJIN-BFVSTESMDY" RELATED InChIKey [ChEBI:] xref: ChemIDplus:101652-10-2 "CAS Registry Number" is_a: CHEBI:15031 ! dihydroriboflavins relationship: is_tautomer_of CHEBI:17607 ! 1,5-dihydroriboflavin [Term] id: CHEBI:88 name: (S)-(-)-citronellol def: "A citronellol that has formula C10H20O." [] synonym: "(-)-3,7-Dimethyloct-6-en-1-ol" RELATED [ChemIDplus:] synonym: "(-)-Citronellol" RELATED [KEGG COMPOUND:] synonym: "(3S)-3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,7-dimethyl-6-octen-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CCO)CCC=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QMVPMAAFGQKVCJ-JTQLQIEIBG" RELATED InChIKey [ChEBI:] synonym: "l-Citronellol" RELATED [ChemIDplus:] xref: Beilstein:1721505 "Beilstein Registry Number" xref: KEGG COMPOUND:7540-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C11386 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0102010012 "LIPID MAPS instance" xref: NIST Chemistry WebBook:7540-51-4 "CAS Registry Number" is_a: CHEBI:50462 ! citronellol relationship: is_enantiomer_of CHEBI:10360 ! (R)-(+)-citronellol [Term] id: CHEBI:8811 name: resmethrin def: "A cyclopropane that has formula C22H26O3." [] synonym: "(5-(Phenylmethyl)-3-furanyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "5-Benzyl-3-furylmethyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "C22H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3" RELATED InChI [ChEBI:] synonym: "InChIKey=VEMKTZHHVJILDY-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Resmethrin" EXACT [KEGG COMPOUND:] xref: Beilstein:1351757 "Beilstein Registry Number" xref: ChemIDplus:10453-86-8 "CAS Registry Number" xref: KEGG COMPOUND:10453-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C10991 "KEGG COMPOUND" is_a: CHEBI:24129 ! furans is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:8828 name: rhodamine 123 alt_id: CHEBI:395090 def: "An organic chloride salt that has formula C21H17ClN2O3." [] synonym: "6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" RELATED SMILES [ChEBI:] synonym: "C21H17ClN2O3" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H16N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11,22H,23H2,1H3;1H/fC21H17N2O3.Cl/h22H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=MYFATKRONKHHQL-PSFDMIAYCX" RELATED InChIKey [ChEBI:] synonym: "RH 123" RELATED [ChemIDplus:] synonym: "rhodamine 110 methyl ester" RELATED [ChEBI:] synonym: "Rhodamine 123" EXACT [KEGG COMPOUND:] xref: Beilstein:6030951 "Beilstein Registry Number" xref: ChemIDplus:62669-70-9 "CAS Registry Number" xref: KEGG COMPOUND:C11190 "KEGG COMPOUND" is_a: CHEBI:36094 ! organic chloride salt is_a: CHEBI:37929 ! xanthene dye relationship: has_part CHEBI:52894 ! rhodamine 123(1+) relationship: has_role CHEBI:51217 ! fluorochrome [Term] id: CHEBI:8830 name: rhodanine is_a: CHEBI:48891 ! thiazolidinone [Term] id: CHEBI:8871 name: risperidone alt_id: CHEBI:107714 alt_id: CHEBI:114085 alt_id: CHEBI:127186 alt_id: CHEBI:195455 alt_id: CHEBI:316009 synonym: "3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RAPZEAPATHNIPO-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Risperdal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "risperidona" RELATED INN [ChemIDplus:] synonym: "risperidone" EXACT [IUPHAR:] synonym: "risperidone" RELATED INN [KEGG DRUG:] synonym: "risperidonum" RELATED INN [ChemIDplus:] synonym: "Risperin" RELATED BRAND_NAME [DrugBank:] synonym: "Rispolept" RELATED BRAND_NAME [DrugBank:] synonym: "Rispolin" RELATED BRAND_NAME [DrugBank:] synonym: "Sequinan" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:4891881 "Beilstein Registry Number" xref: ChemIDplus:106266-06-2 "CAS Registry Number" xref: DrugBank:DB00734 "DrugBank" xref: KEGG DRUG:106266-06-2 "CAS Registry Number" xref: KEGG DRUG:D00426 "KEGG DRUG" xref: Patent:EP196132 "Patent" xref: Patent:US4804663 "Patent" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38932 ! pyridopyrimidine is_a: CHEBI:48585 ! heteroarylpiperidine is_a: CHEBI:51545 ! 1,2-benzoxazoles relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:888 name: 2,3-disulfanylpropane-1-sulfonic acid def: "An alkanesulfonic acid that has formula C3H8O3S3." [] synonym: "(+-)-2,3-dimercapto-1-propanesulfonic acid" RELATED [ChemIDplus:] synonym: "2,3-Dimercapto-1-propanesulfonic acid" RELATED [ChemIDplus:] synonym: "2,3-Dimercaptopropan-1-sulfonsaeure" RELATED [ChemIDplus:] synonym: "2,3-Dimercaptopropane-1-sulfonic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-disulfanylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8O3S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "DL-2,3-Dimercaptopropane-1-sulfonic acid" RELATED [ChemIDplus:] synonym: "DMPS" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLVSRWOIZZXQAD-JLSKMEETCU" RELATED InChIKey [ChEBI:] synonym: "OS(=O)(=O)CC(S)CS" RELATED SMILES [ChEBI:] xref: Beilstein:1763751 "Beilstein Registry Number" xref: ChemIDplus:74-61-3 "CAS Registry Number" xref: KEGG COMPOUND:74-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C10922 "KEGG COMPOUND" is_a: CHEBI:23853 ! dithiol is_a: CHEBI:47901 ! alkanesulfonic acid [Term] id: CHEBI:8884 name: rocuronium alt_id: CHEBI:340257 def: "A 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents." [] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "C32H53N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=YXRDKMPIGHSVRX-OOJCLDBCBA" RELATED InChIKey [ChEBI:] xref: Beilstein:7155288 "Beilstein Registry Number" xref: ChEMBL:11123992 "PubMed citation" xref: ChemIDplus:143558-00-3 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: DrugBank:DB00728 "DrugBank" xref: KEGG COMPOUND:143558-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C07556 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:35509 ! androstane is_a: CHEBI:36835 ! 3alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:28859 ! 5alpha-androstane relationship: has_role CHEBI:51372 ! neuromuscular agent [Term] id: CHEBI:8885 name: rocuronium bromide def: "The bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents." [] synonym: "1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate" RELATED [ChemIDplus:] synonym: "[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "C32H53BrN2O4" RELATED FORMULA [ChEBI:] synonym: "C32H53N2O4.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1/fC32H53N2O4.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=OYTJKRAYGYRUJK-YXGKFIRYDM" RELATED InChIKey [ChEBI:] synonym: "rocuronium bromide" RELATED INN [KEGG DRUG:] xref: Beilstein:7161858 "Beilstein Registry Number" xref: ChemIDplus:119302-91-9 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: DrugBank:119302-91-9 "CAS Registry Number" xref: DrugBank:DB00728 "DrugBank" xref: KEGG DRUG:119302-91-9 "CAS Registry Number" xref: KEGG DRUG:D00765 "KEGG DRUG" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:48369 ! organic bromide salt relationship: has_parent_hydride CHEBI:28859 ! 5alpha-androstane relationship: has_part CHEBI:8884 ! rocuronium relationship: has_role CHEBI:51372 ! neuromuscular agent [Term] id: CHEBI:8886 name: rodiasine def: "An isoquinoline alkaloid fundamental parent that has formula C38H42N2O6." [] synonym: "[H][C@@]12Cc3ccc(O)c(c3)-c3cc(C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC" RELATED SMILES [ChEBI:] synonym: "C38H42N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HIQZXOFBXJICTD-IHLOFXLRBV" RELATED InChIKey [ChEBI:] synonym: "rodiasine" EXACT IUPAC_NAME [IUPAC:] synonym: "Rodiasine" EXACT [KEGG COMPOUND:] xref: Beilstein:1070583 "Beilstein Registry Number" xref: KEGG COMPOUND:6391-64-6 "CAS Registry Number" xref: KEGG COMPOUND:C09624 "KEGG COMPOUND" is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent [Term] id: CHEBI:8887 name: rofecoxib alt_id: CHEBI:121697 def: "A butenolide that has formula C17H14O4S." [] synonym: "3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone" RELATED [ChemIDplus:] synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone" RELATED [ChemIDplus:] synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ceoxx" RELATED [ChemIDplus:] synonym: "CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RZJQGNCSTQAWON-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "Rofecoxib" EXACT [KEGG COMPOUND:] synonym: "Vioxx" RELATED [ChemIDplus:] xref: Beilstein:8269007 "Beilstein Registry Number" xref: ChemIDplus:162011-90-7 "CAS Registry Number" xref: KEGG COMPOUND:162011-90-7 "CAS Registry Number" xref: KEGG COMPOUND:C07590 "KEGG COMPOUND" is_a: CHEBI:35850 ! sulfone is_a: CHEBI:50523 ! butenolide [Term] id: CHEBI:8888 name: ropinirole alt_id: CHEBI:119316 def: "An indolone that has formula C16H24N2O." [] synonym: "4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCN(CCC)CCc1cccc2NC(=O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/f/h17H" RELATED InChI [ChEBI:] synonym: "InChIKey=UHSKFQJFRQCDBE-HCKMINDGCB" RELATED InChIKey [ChEBI:] synonym: "ropinirol" RELATED INN [WHO MedNet:] synonym: "ropinirole" RELATED INN [ChemIDplus:] synonym: "ropinirole" RELATED INN [WHO MedNet:] synonym: "Ropinirole" EXACT [KEGG COMPOUND:] synonym: "ropinirolum" RELATED INN [WHO MedNet:] xref: Beilstein:6062222 "Beilstein Registry Number" xref: ChemIDplus:91374-21-9 "CAS Registry Number" xref: DrugBank:DB00268 "DrugBank" xref: KEGG COMPOUND:C07564 "KEGG COMPOUND" xref: Patent:US4452808 "Patent" is_a: CHEBI:24829 ! indolones is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:51065 ! dopamine agonist [Term] id: CHEBI:8892 name: rosiglitazone maleate def: "A maleate salt that has formula C18H19N3O3S.C4H4O4." [] synonym: "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione (2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3" RELATED SMILES [ChEBI:] synonym: "Avandia" RELATED BRAND_NAME [DrugBank:] synonym: "BRL 49653C" RELATED [ChemIDplus:] synonym: "C18H19N3O3S.C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-/fC18H19N3O3S.C4H2O4.2H/h20H;;;/q;-2;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=SUFUKZSWUHZXAV-WJQGYGNYDQ" RELATED InChIKey [ChEBI:] synonym: "rosiglitazone maleate" EXACT [KEGG DRUG:] xref: Beilstein:7966066 "Beilstein Registry Number" xref: ChemIDplus:155141-29-0 "CAS Registry Number" xref: DrugBank:DB00412 "DrugBank" xref: KEGG DRUG:D00596 "KEGG DRUG" is_a: CHEBI:50221 ! maleate salt relationship: has_part CHEBI:50122 ! rosiglitazone [Term] id: CHEBI:8898 name: rotenonone def: "A chromenone that has formula C23H18O7." [] synonym: "(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6,12-dione, 1,2-dihydro-8,9-dimethoxy-2-(1-methylethenyl)-, (R)-" RELATED [ChemIDplus:] synonym: "(2R)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromene-6,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(Cc2c(O1)ccc1c2oc2c(c3cc(OC)c(OC)cc3oc2=O)c1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "C23H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CWZIPBGXMLRVIC-OAHLLOKOBK" RELATED InChIKey [ChEBI:] synonym: "Rotenonone" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:4439-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C10525 "KEGG COMPOUND" is_a: CHEBI:38445 ! chromenone [Term] id: CHEBI:89 name: (-)-camphene alt_id: CHEBI:545066 def: "A camphene that has formula C10H16." [] synonym: "(-)-Comphene" RELATED [KEGG COMPOUND:] synonym: "(1S)-2,2-dimethyl-3-methylenebicyclo(2.2.1)heptane" RELATED [ChemIDplus:] synonym: "(1S,4R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CRPUJAZIXJMDBK-BDAKNGLRBR" RELATED InChIKey [ChEBI:] synonym: "l-camphene" RELATED [ChemIDplus:] xref: KEGG COMPOUND:C06305 "KEGG COMPOUND" xref: NIST Chemistry WebBook:5794-04-7 "CAS Registry Number" is_a: CHEBI:3830 ! camphene relationship: is_enantiomer_of CHEBI:20 ! (+)-camphene [Term] id: CHEBI:8907 name: rubixanthin def: "A carotenol that has formula C40H56O." [] synonym: "(3R)-beta,psi-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ABTRFGSPYXCGMR-AXXBKCDFBE" RELATED InChIKey [ChEBI:] synonym: "Natural yellow 27" RELATED [ChemIDplus:] synonym: "Rubixanthin" EXACT [KEGG COMPOUND:] xref: Beilstein:2342671 "Beilstein Registry Number" xref: ChemIDplus:3763-55-1 "CAS Registry Number" xref: KEGG COMPOUND:3763-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C08611 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070281 "LIPID MAPS instance" is_a: CHEBI:23045 ! carotenol relationship: has_parent_hydride CHEBI:27740 ! gamma-carotene [Term] id: CHEBI:8925 name: ryanodine alt_id: CHEBI:370116 def: "An insecticide alkaloid isolated from South American plant Ryania speciosa." [] synonym: "(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate" RELATED [IUPAC:] synonym: "C25H35NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JJSYXNQGLHBRRK-SFEDZAPPBA" RELATED InChIKey [ChEBI:] synonym: "Ryanodin" RELATED [ChEBI:] synonym: "Ryanodine" EXACT [KEGG COMPOUND:] synonym: "ryanodol, 3-(1H-pyrrole-2-carboxylate)" RELATED [ChemIDplus:] xref: Beilstein:6079034 "Beilstein Registry Number" xref: ChemIDplus:15662-33-6 "CAS Registry Number" xref: KEGG COMPOUND:15662-33-6 "CAS Registry Number" xref: KEGG COMPOUND:C08705 "KEGG COMPOUND" is_a: CHEBI:22315 ! alkaloid relationship: has_role CHEBI:22917 ! phytogenic insecticide relationship: has_role CHEBI:38809 ! ryanodine receptor modulator [Term] id: CHEBI:8927 name: S-(2,4-dinitrophenyl)glutathione def: "A Glu-Cys-Gly tripeptide derivative of glutathione containing a 2,4-dinitrophenyl substituent on the S of Cys." [] synonym: "C16H19N5O10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "dinitrophenyl-S-glutathione" RELATED [ChEBI:] synonym: "DNP-S-glutathione" RELATED [ChEBI:] synonym: "InChI=1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1/f/h18-19,23,26H" RELATED InChI [ChEBI:] synonym: "InChIKey=FXEUKVKGTKDDIQ-ZMIYAPQADI" RELATED InChIKey [ChEBI:] synonym: "L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "S-(2,4-Dinitrophenyl)glutathione" EXACT [KEGG COMPOUND:] xref: Beilstein:2033318 "Beilstein Registry Number" xref: CiteXplore:2420897 "PubMed citation" xref: KEGG COMPOUND:26289-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C11175 "KEGG COMPOUND" is_a: CHEBI:24337 ! glutathione derivative is_a: CHEBI:50860 ! organic molecular entity relationship: has_functional_parent CHEBI:16856 ! glutathione [Term] id: CHEBI:8934 name: (4-bromophenylsulfanyl)pyruvic acid synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7BrO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=QJDFZNIKGFGPCR-XWKXFZRBCJ" RELATED InChIKey [ChEBI:] synonym: "OC(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "S-(4-bromophenyl)mercaptopyruvic acid" RELATED [ChEBI:] xref: Beilstein:3286397 "Beilstein Registry Number" xref: KEGG COMPOUND:C04264 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3179 ! bromobenzene relationship: has_functional_parent CHEBI:32816 ! pyruvic acid relationship: is_conjugate_acid_of CHEBI:17468 ! (4-bromophenylsulfanyl)pyruvate [Term] id: CHEBI:8944 name: S-adenosyl-4-methylthio-2-oxobutanoic acid synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" RELATED [IUPAC:] synonym: "C15H20N5O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1/fC15H20N5O6S/h24H,16H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UOKVQQMBGVMXPU-MPGKDSJCDI" RELATED InChIKey [ChEBI:] synonym: "S-Adenosyl-4-methylthio-2-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium" RELATED [IUPAC:] xref: KEGG COMPOUND:C04425 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33574 ! 4-methylthio-2-oxobutanoic acid relationship: is_conjugate_acid_of CHEBI:16490 ! S-adenosyl-4-methylthio-2-oxobutanoate [Term] id: CHEBI:8984 name: sodium dodecyl sulfate alt_id: CHEBI:130211 def: "An alkyl sulfate that has formula C12H25NaO4S." [] synonym: "[Na+].CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C12H25NaO4S" RELATED FORMULA [ChEBI:] synonym: "C12H25O4S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1/fC12H25O4S.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=DBMJMQXJHONAFJ-AITAGSLOCU" RELATED InChIKey [ChEBI:] synonym: "SDS" RELATED [KEGG COMPOUND:] synonym: "SLS" RELATED [ChemIDplus:] synonym: "sodium dodecyl sulphate" RELATED [ChemIDplus:] synonym: "sodium dodecylsulfate" RELATED [ChemIDplus:] synonym: "Sodium lauryl sulfate" RELATED [KEGG COMPOUND:] synonym: "sodium lauryl sulphate" RELATED [ChemIDplus:] xref: Beilstein:3599286 "Beilstein Registry Number" xref: ChemIDplus:151-21-3 "CAS Registry Number" xref: Gmelin:117722 "Gmelin Registry Number" xref: KEGG COMPOUND:151-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C11166 "KEGG COMPOUND" is_a: CHEBI:29281 ! alkyl sulfate relationship: has_part CHEBI:23872 ! dodecyl sulfate relationship: has_role CHEBI:27780 ! detergent relationship: has_role CHEBI:50533 ! protein denaturant [Term] id: CHEBI:8998 name: sainfuran is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:9003 name: salicin 6-phosphate def: "A glycoside phosphate that has formula C13H19O10P." [] synonym: "2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H19O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1/f/h18-19H" RELATED InChI [ChEBI:] synonym: "InChIKey=FSJKOMDYZYBBLV-QKBOXDOKDD" RELATED InChIKey [ChEBI:] synonym: "OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Salicin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "Salicin-6P" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06188 "KEGG COMPOUND" is_a: CHEBI:37549 ! glycoside phosphate relationship: has_functional_parent CHEBI:17814 ! salicin [Term] id: CHEBI:9008 name: salicyluric acid alt_id: CHEBI:118667 def: "A N-acyl-amino acid that has formula C9H9NO4." [] synonym: "(2-hydroxybenzamido)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=ONJSZLXSECQROL-QIQUEDJNCR" RELATED InChIKey [ChEBI:] synonym: "N-(2-Hydroxybenzoyl)-glycine" RELATED [KEGG COMPOUND:] synonym: "N-(2-hydroxybenzoyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Salicyloylglycine" RELATED [ChemIDplus:] synonym: "o-Hydroxyhippuric acid" RELATED [ChemIDplus:] synonym: "OC(=O)CNC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "Salicyloylglycine" RELATED [ChemIDplus:] synonym: "Salicylurate" RELATED [KEGG COMPOUND:] synonym: "Salicyluric acid" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:487-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C07588 "KEGG COMPOUND" is_a: CHEBI:21653 ! N-acyl-amino acid is_a: CHEBI:24662 ! hydroxy-amino acid relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:9016 name: arsphenamine def: "A diarsene that has formula C12H14As2Cl2N2O2." [] synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-diamino-4,4'-dihydroxyarsenobenzene dihydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-(1,2-diarsenediyl)bis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-(diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride" RELATED [IUPAC:] synonym: "4,4'-arsenobis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:] synonym: "6,6'-dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride" RELATED [ChemIDplus:] synonym: "[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c2ccc(O)c([NH3+])c2" RELATED SMILES [ChEBI:] synonym: "arsenphenolamine hydrochloride" RELATED [ChemIDplus:] synonym: "Arsphenamine" EXACT [KEGG COMPOUND:] synonym: "C12H12As2N2O2.2HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H14As2Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "Ehrlich 606" RELATED [ChemIDplus:] synonym: "InChI=1/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H/fC12H14As2N2O2.2Cl/h15-16H;2*1h/q+2;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VLAXZGHHBIJLAD-COSRIVSBCI" RELATED InChIKey [ChEBI:] synonym: "Salvarsan" RELATED [KEGG COMPOUND:] xref: ChemIDplus:139-93-5 "CAS Registry Number" xref: Gmelin:269938 "Gmelin Registry Number" xref: KEGG COMPOUND:139-93-5 "CAS Registry Number" xref: KEGG COMPOUND:C11744 "KEGG COMPOUND" is_a: CHEBI:33406 ! organoarsenic compound is_a: CHEBI:36807 ! hydrochloride is_a: CHEBI:50954 ! diarsenes relationship: has_part CHEBI:50958 ! 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium) relationship: has_role CHEBI:36051 ! antisyphilitic drug [Term] id: CHEBI:9023 name: santamarin alt_id: CHEBI:244416 def: "A sesquiterpene lactone of the eudesmanolide group." [] synonym: "(+)-santamarine" RELATED [ChEBI:] synonym: "(3aS)-2,3,3abeta,4,5,5a,6,7,9abeta,9balpha-Decahydro-6alpha-hydroxy-5aalpha,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2-one" RELATED [ChEBI:] synonym: "(3aS,5aR,6R,9aS,9bS)-6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydro-3H-naphtho[1,2-b]furan-2-one" RELATED [ChEMBL:] synonym: "(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one" RELATED [ChEBI:] synonym: "[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C" RELATED SMILES [ChEBI:] synonym: "Balchanin" RELATED [ChemIDplus:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=PLSSEPIRACGCBO-PFFFPCNUBF" RELATED InChIKey [ChEBI:] synonym: "Santamarin" EXACT [KEGG COMPOUND:] synonym: "santamarin" EXACT [ChEMBL:] synonym: "santamarine" RELATED [ChEBI:] xref: Beilstein:1287299 "Beilstein Registry Number" xref: ChemIDplus:4290-13-5 "CAS Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: KEGG COMPOUND:4290-13-5 "CAS Registry Number" xref: KEGG COMPOUND:C09544 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:9036 name: sarpagine synonym: "10,17-sarpagandiol" RELATED [ChemIDplus:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "C19H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17+,18-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VTVQHYQGTTVKDE-CGNJPCSLBU" RELATED InChIKey [ChEBI:] synonym: "raupin" RELATED [ChemIDplus:] synonym: "sarpagan-10,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sarpagine" EXACT [KEGG COMPOUND:] xref: Beilstein:9293389 "Beilstein Registry Number" xref: ChemIDplus:482-68-8 "CAS Registry Number" xref: KEGG COMPOUND:482-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C09239 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36312 ! sarpagan [Term] id: CHEBI:904 name: 2,4-diaminopentanoic acid def: "A diamino acid that has formula C5H12N2O2." [] synonym: "2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] synonym: "InChIKey=PCEJMSIIDXUDSN-FZOZFQFYCY" RELATED InChIKey [ChEBI:] xref: Beilstein:2076017 "Beilstein Registry Number" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35987 ! diamino acid relationship: is_conjugate_acid_of CHEBI:16594 ! 2,4-diaminopentanoate [Term] id: CHEBI:9053 name: sclareol alt_id: CHEBI:195382 def: "A labdane diterpenoid that has formula C20H36O2." [] synonym: "(13R)-Labd-14-ene-8,13-diol" RELATED [ChemIDplus:] synonym: "(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C20H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XVULBTBTFGYVRC-HHUCQEJWBX" RELATED InChIKey [ChEBI:] synonym: "labd-14-ene-8,13-diol" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2054148 "Beilstein Registry Number" is_a: CHEBI:36770 ! labdane diterpenoid [Term] id: CHEBI:9068 name: Se-methylselenocysteine def: "An alpha-amino acid compound having methylselanylmethyl as the side-chain." [] synonym: "2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Methylseleno)alanine" RELATED [ChemIDplus:] synonym: "C4H9NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Se]CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=XDSSPSLGNGIIHP-BRMMOCHJCU" RELATED InChIKey [ChEBI:] synonym: "Se-Methyl-selenocysteine" RELATED [ChemIDplus:] synonym: "Se-Methylselenocysteine" EXACT [KEGG COMPOUND:] synonym: "Selenium methyl cysteine" RELATED [ChemIDplus:] synonym: "Selenohomocysteine" RELATED [ChemIDplus:] synonym: "Selenomethylselenocysteine" RELATED [ChemIDplus:] xref: Beilstein:3930828 "Beilstein Registry Number" xref: ChemIDplus:2574-71-2 "CAS Registry Number" xref: KEGG COMPOUND:C05689 "KEGG COMPOUND" is_a: CHEBI:26632 ! selenocysteines is_a: CHEBI:33704 ! alpha-amino acid relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: is_conjugate_acid_of CHEBI:53128 ! Se-methylselenocysteinate relationship: is_conjugate_base_of CHEBI:53132 ! Se-methylselenocysteinium [Term] id: CHEBI:9073 name: secobarbital alt_id: CHEBI:102326 def: "A barbiturate that has formula C12H18N2O3." [] synonym: "5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-(1-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "C12H18N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=KQPKPCNLIDLUMF-KGCNKATMCE" RELATED InChIKey [ChEBI:] synonym: "secobarbital" EXACT [NIST Chemistry WebBook:] synonym: "Seconal" RELATED [ChemIDplus:] xref: Beilstein:225330 "Beilstein Registry Number" xref: ChemIDplus:76-73-3 "CAS Registry Number" xref: Gmelin:283703 "Gmelin Registry Number" xref: KEGG COMPOUND:C07244 "KEGG COMPOUND" xref: NIST Chemistry WebBook:76-73-3 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:9082 name: sedoheptulose 1-phosphate def: "A ketoheptose phosphate that has formula C7H15O10P." [] synonym: "1-O-phosphono-D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "altro-Heptulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-altro-hept-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1/f/h14-15H" RELATED InChI [ChEBI:] synonym: "InChIKey=JPTRNFAYXMBCLJ-DNWNFNKZDQ" RELATED InChIKey [ChEBI:] synonym: "Sedoheptulose 1-phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C06222 "KEGG COMPOUND" is_a: CHEBI:35133 ! ketoheptose phosphate relationship: has_functional_parent CHEBI:16802 ! sedoheptulose [Term] id: CHEBI:9086 name: (-)-selegiline alt_id: CHEBI:196021 alt_id: CHEBI:430806 synonym: "C[C@H](Cc1ccccc1)N(C)CC#C" RELATED SMILES [ChEBI:] synonym: "EmSam" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MEZLKOACVSPNER-GFCCVEGCBI" RELATED InChIKey [ChEBI:] synonym: "L-Deprenalin" RELATED [DrugBank:] synonym: "N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "selegilina" RELATED INN [ChemIDplus:] synonym: "Selegiline" RELATED [KEGG COMPOUND:] synonym: "selegiline" RELATED INN [KEGG DRUG:] synonym: "selegilinum" RELATED INN [ChemIDplus:] xref: Beilstein:5863318 "Beilstein Registry Number" xref: ChemIDplus:14611-51-9 "CAS Registry Number" xref: DrugBank:DB01037 "DrugBank" xref: KEGG COMPOUND:14611-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C07245 "KEGG COMPOUND" xref: KEGG DRUG:D03731 "KEGG DRUG" xref: Patent:NL6605956 "Patent" xref: Patent:US4564706 "Patent" is_a: CHEBI:50217 ! selegiline relationship: is_conjugate_base_of CHEBI:50350 ! (-)-selegiline(1+) [Term] id: CHEBI:9087 name: selegiline hydrochloride def: "A hydrochloride that has formula C13H18NCl." [] synonym: "(-)-phenylisopropylmethylpropynylamine" RELATED [ChemIDplus:] synonym: "[Cl-].[H][N@@+](C)(CC#C)[C@H](C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "C13H17N.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C13H18NCl" RELATED FORMULA [ChEBI:] synonym: "Eldepryl" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1/fC13H18N.Cl/h14H;1h/q+1;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=IYETZZCWLLUHIJ-OFVZOEQFDX" RELATED InChIKey [ChEBI:] synonym: "N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Selegiline HCl" RELATED [ChemIDplus:] synonym: "Selegiline hydrochloride" EXACT [KEGG COMPOUND:] synonym: "selegiline hydrochloride" RELATED INN [ChEBI:] synonym: "Zelapar" RELATED BRAND_NAME [DrugBank:] xref: Beilstein:6001504 "Beilstein Registry Number" xref: ChemIDplus:14611-52-0 "CAS Registry Number" xref: DrugBank:DB01037 "DrugBank" xref: KEGG COMPOUND:14611-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C07948 "KEGG COMPOUND" xref: KEGG DRUG:D00785 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:50350 ! (-)-selegiline(1+) relationship: has_role CHEBI:38623 ! monoamine oxidase inhibitor relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48560 ! dopaminergic agent [Term] id: CHEBI:9093 name: selenocysteine def: "A member of the selenocysteines that has formula C3H7NO2Se." [] synonym: "2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-selenoalanine" RELATED [ChemIDplus:] synonym: "C3H7NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZKZBPNGNEQAJSX-JSWHHWTPCO" RELATED InChIKey [ChEBI:] synonym: "NC(C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "Selenocystein" RELATED [ChEBI:] synonym: "Selenocysteine" EXACT [KEGG COMPOUND:] synonym: "Selenozystein" RELATED [ChEBI:] xref: Beilstein:2498377 "Beilstein Registry Number" xref: ChemIDplus:3614-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C05688 "KEGG COMPOUND" is_a: CHEBI:26632 ! selenocysteines is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50327 ! selanylmethyl group relationship: is_conjugate_acid_of CHEBI:32752 ! selenocysteinate(1-) relationship: is_conjugate_base_of CHEBI:32754 ! selenocysteinium [Term] id: CHEBI:9100 name: Sem-tRNA(Met) synonym: "C20H30N6O11PSeR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "L-selenomethionyl-tRNA(Met)" RELATED [ChEBI:] synonym: "Selenomethionyl-tRNA(Met)" RELATED [KEGG COMPOUND:] synonym: "Sem-tRNA(Met)" EXACT [JCBN:] xref: KEGG COMPOUND:C05336 "KEGG COMPOUND" is_a: CHEBI:2651 ! alpha-aminoacyl-tRNA relationship: has_functional_parent CHEBI:29173 ! tRNA(Met) [Term] id: CHEBI:9107 name: senecionine alt_id: CHEBI:415941 def: "An ester that has formula C18H25NO5." [] synonym: "12-hydroxysenecionan-11,16-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "aureine" RELATED [ChemIDplus:] synonym: "C18H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HKODIGSRFALUTA-JTLQZVBZBZ" RELATED InChIKey [ChEBI:] synonym: "Senecionin" RELATED [ChemIDplus:] synonym: "Senecionine" EXACT [KEGG COMPOUND:] xref: Beilstein:8162955 "Beilstein Registry Number" xref: Beilstein:934445 "Beilstein Registry Number" xref: Beilstein:94450 "Beilstein Registry Number" xref: ChemIDplus:130-01-8 "CAS Registry Number" xref: KEGG COMPOUND:130-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C06176 "KEGG COMPOUND" is_a: CHEBI:35701 ! ester relationship: has_functional_parent CHEBI:36330 ! senecionan [Term] id: CHEBI:9119 name: serpentine def: "An alkaloid purified from roots of Rauvolfia serpentina." [] synonym: "(19alpha)-3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyloxayohimbanium" RELATED [ChemIDplus:] synonym: "(4S,4aR,14aS)-4-methyl-1-[(methyloxy)carbonyl]-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide" RELATED [IUPAC:] synonym: "[H][C@]12C[n+]3ccc4c([n-]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "C21H20N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=WYTGDNHDOZPMIW-VBNZEHGJBV" RELATED InChIKey [ChEBI:] synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate" RELATED [IUPAC:] synonym: "Serpentine" EXACT [KEGG COMPOUND:] synonym: "Serpentine (alkaloid)" RELATED [KEGG COMPOUND:] xref: Beilstein:5421116 "Beilstein Registry Number" xref: ChemIDplus:18786-24-8 "CAS Registry Number" xref: KEGG COMPOUND:18786-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C09241 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35638 ! 18-oxayohimban [Term] id: CHEBI:9122 name: sertindole alt_id: CHEBI:110813 def: "A phenylindole that has formula C24H26ClFN4O." [] synonym: "1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:] synonym: "C24H26ClFN4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=GZKLJWGUPQBVJQ-LELJVTLKCW" RELATED InChIKey [ChEBI:] synonym: "Serdolect" RELATED BRAND_NAME [DrugBank:] synonym: "Serlect" RELATED BRAND_NAME [DrugBank:] synonym: "SerLect" RELATED BRAND_NAME [KEGG DRUG:] synonym: "sertindol" RELATED INN [ChemIDplus:] synonym: "sertindole" RELATED INN [KEGG DRUG:] synonym: "Sertindole" EXACT [KEGG COMPOUND:] synonym: "sertindolum" RELATED INN [ChemIDplus:] xref: Beilstein:5364890 "Beilstein Registry Number" xref: ChemIDplus:106516-24-9 "CAS Registry Number" xref: DrugBank:DB06144 "DrugBank" xref: KEGG COMPOUND:106516-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C07567 "KEGG COMPOUND" xref: KEGG DRUG:D00561 "KEGG DRUG" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48559 ! phenylindole is_a: CHEBI:48585 ! heteroarylpiperidine is_a: CHEBI:55370 ! imidazolidinone relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist [Term] id: CHEBI:9123 name: sertraline alt_id: CHEBI:153616 alt_id: CHEBI:185706 alt_id: CHEBI:421209 alt_id: CHEBI:518490 synonym: "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-cis)-1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine" RELATED [ChemIDplus:] synonym: "[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VGKDLMBJGBXTGI-SJCJKPOMBV" RELATED InChIKey [ChEBI:] synonym: "Sertraline" EXACT [KEGG COMPOUND:] xref: ChemIDplus:5753709 "Beilstein Registry Number" xref: ChemIDplus:79617-96-2 "CAS Registry Number" xref: KEGG COMPOUND:79617-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C07246 "KEGG COMPOUND" xref: KEGG DRUG:D02360 "KEGG DRUG" is_a: CHEBI:36786 ! 1,2,3,4-tetrahydronaphthalene relationship: has_parent_hydride CHEBI:35008 ! tetralin relationship: has_role CHEBI:35469 ! antidepressant [Term] id: CHEBI:9130 name: sevoflurane def: "An ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups." [] synonym: "1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane" RELATED [ChemIDplus:] synonym: "1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3F7O" RELATED FORMULA [KEGG COMPOUND:] synonym: "FCOC(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Sevofluran" RELATED [ChemIDplus:] synonym: "Sevoflurane" RELATED INN [ChemIDplus:] synonym: "Sevoflurano" RELATED INN [ChemIDplus:] synonym: "Sevofluranum" RELATED INN [ChemIDplus:] xref: Beilstein:2041023 "Beilstein Registry Number" xref: ChemIDplus:28523-86-6 "CAS Registry Number" xref: DrugBank:28523-86-6 "CAS Registry Number" xref: DrugBank:DB01236 "DrugBank" xref: KEGG COMPOUND:28523-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C07520 "KEGG COMPOUND" xref: KEGG DRUG:28523-86-6 "CAS Registry Number" xref: KEGG DRUG:D00547 "KEGG DRUG" xref: NIST Chemistry WebBook:28523-86-6 "CAS Registry Number" xref: Patent:DE1954268 "Patent" xref: Patent:US3689571 "Patent" is_a: CHEBI:25698 ! ether is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:53505 ! 2-methoxypropane relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:38870 ! inhalation anaesthetic relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor [Term] id: CHEBI:9139 name: sildenafil alt_id: CHEBI:202493 alt_id: CHEBI:308409 alt_id: CHEBI:449774 alt_id: CHEBI:46436 alt_id: CHEBI:510802 alt_id: CHEBI:600437 alt_id: CHEBI:623283 alt_id: CHEBI:660360 alt_id: CHEBI:683516 def: "A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position." [] synonym: "1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine" RELATED [ChemIDplus:] synonym: "5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H30N6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/f/h24H" RELATED InChI [ChEBI:] synonym: "InChIKey=BNRNXUUZRGQAQC-LQFNOIFHCL" RELATED InChIKey [ChEBI:] synonym: "sildenafil" RELATED INN [KEGG DRUG:] xref: Beilstein:7673458 "Beilstein Registry Number" xref: ChemIDplus:139755-83-2 "CAS Registry Number" xref: DrugBank:DB00203 "DrugBank" xref: KEGG COMPOUND:139755-83-2 "CAS Registry Number" xref: KEGG COMPOUND:C07259 "KEGG COMPOUND" xref: KEGG DRUG:D08514 "KEGG DRUG" xref: Patent:EP463756 "Patent" xref: Patent:US5250534 "Patent" xref: PDBeChem:VIA "PDBeChem" is_a: CHEBI:26144 ! piperazines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38669 ! pyrazolopyrimidine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50218 ! phosphodiesterase inhibitor [Term] id: CHEBI:9141 name: silver(0) def: "An elemental silver that has formula Ag." [] synonym: "[Ag]" RELATED SMILES [ChEBI:] synonym: "Ag" RELATED [KEGG COMPOUND:] synonym: "Ag" RELATED FORMULA [KEGG COMPOUND:] synonym: "Ag(0)" RELATED [ChEBI:] synonym: "Agn" RELATED [IUPAC:] synonym: "Argentum" RELATED [KEGG COMPOUND:] synonym: "InChI=1/Ag" RELATED InChI [ChEBI:] synonym: "InChIKey=BQCADISMDOOEFD-UHFFFAOYAU" RELATED InChIKey [ChEBI:] synonym: "Silver" RELATED [KEGG COMPOUND:] synonym: "silver" RELATED [IUPAC:] synonym: "silver metal" RELATED [ChemIDplus:] synonym: "silver(0)" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:7440-22-4 "CAS Registry Number" xref: KEGG COMPOUND:7440-22-4 "CAS Registry Number" xref: KEGG COMPOUND:C06710 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7440-22-4 "CAS Registry Number" is_a: CHEBI:33966 ! elemental silver [Term] id: CHEBI:9142 name: silver(1+) sulfadiazinate def: "A sulfonamidate that has formula C10H9N4O2S.Ag." [] synonym: "[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" RELATED SMILES [ChEBI:] synonym: "C10H9AgN4O2S" RELATED FORMULA [ChEBI:] synonym: "C10H9N4O2S.Ag" RELATED FORMULA [KEGG COMPOUND:] synonym: "Flamazine" RELATED [ChemIDplus:] synonym: "InChI=1/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=UEJSSZHHYBHCEL-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "Silvadene" RELATED [ChemIDplus:] synonym: "silver sulfadiazinate" RELATED [ChEBI:] synonym: "Silver sulfadiazine" RELATED [KEGG COMPOUND:] synonym: "silver sulphadiazine" RELATED [ChemIDplus:] synonym: "silver(1+) [(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfadiazine silver salt" RELATED [KEGG COMPOUND:] xref: Beilstein:924042 "Beilstein Registry Number" xref: ChemIDplus:22199-08-2 "CAS Registry Number" xref: Gmelin:288660 "Gmelin Registry Number" xref: KEGG COMPOUND:22199-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C07260 "KEGG COMPOUND" is_a: CHEBI:33968 ! silver salt is_a: CHEBI:38116 ! sulfonamidate is_a: CHEBI:39447 ! pyrimidines relationship: has_part CHEBI:33127 ! sulfadiazinate [Term] id: CHEBI:915 name: 2,4-dihydroxyhept-2-enedioic acid def: "A heptenedioic acid that has formula C7H10O6." [] synonym: "2,4-Dihydroxyhept-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2,4-dihydroxyhept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxyhept-2-enedioic acid" EXACT [KEGG COMPOUND:] synonym: "C7H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=APNIDHDQYISZAE-QIQUEDJNCW" RELATED InChIKey [ChEBI:] synonym: "OC(CCC(O)=O)C=C(O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06201 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170062 "LIPID MAPS instance" is_a: CHEBI:24522 ! heptenedioic acid [Term] id: CHEBI:9150 name: simvastatin alt_id: CHEBI:238562 def: "A delta-lactone that has formula C25H38O5." [] synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one" RELATED [ChemIDplus:] synonym: "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC" RELATED SMILES [ChEBI:] synonym: "C25H38O5" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RYMZZMVNJRMUDD-HGQWONQEBD" RELATED InChIKey [ChEBI:] synonym: "MK-733" RELATED [KEGG DRUG:] synonym: "Simvastatin" EXACT [KEGG DRUG:] synonym: "simvastatin" RELATED INN [DrugBank:] synonym: "Zocor" RELATED [ChemIDplus:] xref: Beilstein:4768037 "Beilstein Registry Number" xref: ChemIDplus:79902-63-9 "CAS Registry Number" xref: DrugBank:DB00641 "DrugBank" xref: KEGG DRUG:79902-63-9 "CAS Registry Number" xref: KEGG DRUG:D00434 "KEGG DRUG" xref: Patent:EP33538 "Patent" xref: Patent:US4444784 "Patent" is_a: CHEBI:18946 ! delta-lactone is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:10319 ! 1-naphthol relationship: has_role CHEBI:35664 ! hydroxymethylglutaryl-CoA reductase inhibitor relationship: has_role CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:9160 name: single-stranded DNA synonym: "C10H19O14P3R2(C5H8O5PR)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "Single-stranded DNA" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00271 "KEGG COMPOUND" is_a: CHEBI:16991 ! deoxyribonucleic acid [Term] id: CHEBI:9162 name: sinigrin def: "An alkenylglucosinolate that has formula C10H16NO9S2." [] synonym: "1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "allylglucosinolate" RELATED [ChEBI:] synonym: "C10H16NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1/fC10H16NO9S2/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=PHZOWSSBXJXFOR-RLLWRJMMDQ" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Sinigrin" EXACT [KEGG COMPOUND:] xref: Beilstein:1407048 "Beilstein Registry Number" xref: KEGG COMPOUND:3952-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C08427 "KEGG COMPOUND" is_a: CHEBI:36451 ! alkenylglucosinolate [Term] id: CHEBI:9168 name: rapamycin def: "A macrolide that has formula C51H79NO13." [] synonym: "(-)-Rapamycin" RELATED [ChemIDplus:] synonym: "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@H](C)[C@]1([H])CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC" RELATED SMILES [ChEBI:] synonym: "Antibiotic AY 22989" RELATED [DrugBank:] synonym: "C51H79NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33+,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QFJCIRLUMZQUOT-KLHQEZAJBI" RELATED InChIKey [ChEBI:] synonym: "Rapamune" RELATED BRAND_NAME [DrugBank:] synonym: "Sirolimus" RELATED INN [ChEBI:] synonym: "Sirolimus" RELATED [KEGG COMPOUND:] xref: ChemIDplus:53123-88-9 "CAS Registry Number" xref: DrugBank:DB00877 "DrugBank" xref: KEGG COMPOUND:53123-88-9 "CAS Registry Number" xref: KEGG COMPOUND:C07909 "KEGG COMPOUND" xref: KEGG DRUG:D00753 "KEGG DRUG" xref: LIPID MAPS:LMPK06000003 "LIPID MAPS instance" is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:35718 ! antifungal drug [Term] id: CHEBI:9169 name: sisomycin alt_id: CHEBI:471527 def: "A beta-L-arabinoside that has formula C19H37N5O7." [] synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic 6640" RELATED [KEGG COMPOUND:] synonym: "C19H37N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Dehydrogentamicin Cla" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=URWAJWIAIPFPJE-YFMIWBNJBQ" RELATED InChIKey [ChEBI:] synonym: "O-2,6-Diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Rickamicin" RELATED [KEGG COMPOUND:] synonym: "Sisomicin" RELATED [KEGG COMPOUND:] synonym: "Sissomicin" RELATED [ChemIDplus:] xref: ChemIDplus:32385-11-8 "CAS Registry Number" xref: KEGG COMPOUND:32385-11-8 "CAS Registry Number" xref: KEGG COMPOUND:C00494 "KEGG COMPOUND" is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic is_a: CHEBI:28079 ! beta-L-arabinoside [Term] id: CHEBI:9171 name: skatole def: "A methylindole that has formula C9H9N." [] synonym: "3-methyl-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-4,5-benzopyrrole" RELATED [ChemIDplus:] synonym: "3-Methylindole" RELATED [KEGG COMPOUND:] synonym: "beta-methylindole" RELATED [NIST Chemistry WebBook:] synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFRKQXVRDFCRJG-UHFFFAOYAZ" RELATED InChIKey [ChEBI:] synonym: "Skatol" RELATED [ChemIDplus:] synonym: "Skatole" EXACT [KEGG COMPOUND:] xref: Beilstein:111296 "Beilstein Registry Number" xref: ChemIDplus:83-34-1 "CAS Registry Number" xref: Gmelin:396961 "Gmelin Registry Number" xref: KEGG COMPOUND:83-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C08313 "KEGG COMPOUND" xref: NIST Chemistry WebBook:83-34-1 "CAS Registry Number" is_a: CHEBI:38460 ! methylindole [Term] id: CHEBI:9173 name: slaframine is_a: CHEBI:38511 ! indolizidine alkaloid [Term] id: CHEBI:9177 name: sodium deoxycholate def: "A bile acid salt that has formula C24H39NaO4." [] synonym: "[Na+].[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C24H39NaO4" RELATED FORMULA [ChEBI:] synonym: "C24H39O4.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "deoxycholate sodium" RELATED [ChemIDplus:] synonym: "deoxycholic acid sodium salt" RELATED [ChemIDplus:] synonym: "desoxycholate sodium" RELATED [ChemIDplus:] synonym: "InChI=1/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1/fC24H39O4.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=FHHPUSMSKHSNKW-QBGIFREQDT" RELATED InChIKey [ChEBI:] synonym: "sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7-deoxycholate" RELATED [ChemIDplus:] synonym: "Sodium deoxycholate" EXACT [KEGG COMPOUND:] synonym: "sodium desoxycholate" RELATED [ChemIDplus:] xref: Beilstein:3643164 "Beilstein Registry Number" xref: ChemIDplus:302-95-4 "CAS Registry Number" xref: Gmelin:1775786 "Gmelin Registry Number" xref: KEGG COMPOUND:302-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C11171 "KEGG COMPOUND" is_a: CHEBI:36277 ! bile acid salt [Term] id: CHEBI:9179 name: sodium nitroprusside dihydrate def: "A hydrate that has formula C5FeH4N6Na2O3." [] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "C5FeH4N6Na2O3" RELATED FORMULA [ChEBI:] synonym: "C5FeN6O.2H2O.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "disodium pentacyanidonitrosylferrate--water (1/2)" RELATED [IUPAC:] synonym: "InChI=1/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;;" RELATED InChI [ChEBI:] synonym: "InChIKey=OIRZWVYIQXBRFC-UHFFFAOYAO" RELATED InChIKey [ChEBI:] synonym: "Na2[Fe(CN)5(NO)].2H2O" RELATED [IUPAC:] synonym: "Nitropress" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Sodium nitroprusside dihydrate" EXACT [KEGG COMPOUND:] synonym: "sodium pentacyanidonitrosylferrate(2-) dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(III) dihydrate" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:13755-38-9 "CAS Registry Number" xref: KEGG COMPOUND:13755-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C07695 "KEGG COMPOUND" xref: KEGG DRUG:D00614 "KEGG DRUG" is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:29321 ! sodium nitroprusside [Term] id: CHEBI:92 name: (-)-hygrine def: "A pyrrolidine alkaloid that has formula C8H15NO." [] synonym: "(-)-Hygrine" EXACT [KEGG COMPOUND:] synonym: "(S)-hygrine" RELATED [ChEBI:] synonym: "1-[(2S)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@H]1CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ADKXZIOQKHHDNQ-QMMMGPOBBR" RELATED InChIKey [ChEBI:] xref: Beilstein:80978 "Beilstein Registry Number" xref: KEGG COMPOUND:65941-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C11359 "KEGG COMPOUND" is_a: CHEBI:26456 ! pyrrolidine alkaloid is_a: CHEBI:46775 ! N-alkylpyrrolidine relationship: is_enantiomer_of CHEBI:46750 ! hygrine [Term] id: CHEBI:920 name: 2,4-dinitrotoluene alt_id: CHEBI:530957 def: "A dinitrotoluene that has formula C7H6N2O4." [] synonym: "1-methyl-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dinitro-1-methylbenzene" RELATED [ChemIDplus:] synonym: "2,4-dinitromethylbenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrotoluene" EXACT [KEGG COMPOUND:] synonym: "2,4-dinitrotoluol" RELATED [ChemIDplus:] synonym: "2,4-DNT" RELATED [ChemIDplus:] synonym: "2,4-DNT" RELATED [KEGG COMPOUND:] synonym: "C7H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "DNT" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=RMBFBMJGBANMMK-UHFFFAOYAC" RELATED InChIKey [ChEBI:] xref: ChemIDplus:121-14-2 "CAS Registry Number" xref: KEGG COMPOUND:121-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C11006 "KEGG COMPOUND" xref: NIST Chemistry WebBook:121-14-2 "CAS Registry Number" is_a: CHEBI:23822 ! dinitrotoluene [Term] id: CHEBI:9212 name: sparfloxacin alt_id: CHEBI:116191 alt_id: CHEBI:165351 alt_id: CHEBI:166368 synonym: "5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=DZZWHBIBMUVIIW-JLDXHAFDDQ" RELATED InChIKey [ChEBI:] synonym: "Sparfloxacin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:110871-86-8 "CAS Registry Number" xref: ChemIDplus:3658018 "Beilstein Registry Number" xref: KEGG COMPOUND:110871-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C07662 "KEGG COMPOUND" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46848 ! N-arylpiperazine [Term] id: CHEBI:9230 name: spinosyn A alt_id: CHEBI:562279 def: "A spinosyn that has formula C41H65NO10." [] synonym: "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "A 83543A" RELATED [ChemIDplus:] synonym: "C41H65NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=SRJQTHAZUNRMPR-UYQKXTDMBW" RELATED InChIKey [ChEBI:] synonym: "lepicidin A" RELATED [ChemIDplus:] synonym: "Spinosyn A" EXACT [KEGG COMPOUND:] xref: Beilstein:6838034 "Beilstein Registry Number" xref: ChemIDplus:131929-60-7 "CAS Registry Number" xref: KEGG COMPOUND:131929-60-7 "CAS Registry Number" xref: KEGG COMPOUND:C11054 "KEGG COMPOUND" is_a: CHEBI:39207 ! spinosyn is_a: CHEBI:39210 ! spinosyn insecticide [Term] id: CHEBI:9231 name: spinosyn B def: "A spinosyn that has formula C40H63NO10." [] synonym: "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-14-methyl-13-{[(2R,5S,6R)-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@H](NC)[C@@H](C)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "C40H63NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VESRDXZDAAOUHS-KXRJSVEIBD" RELATED InChIKey [ChEBI:] synonym: "Spinosyn B" EXACT [KEGG COMPOUND:] xref: Beilstein:4899260 "Beilstein Registry Number" xref: KEGG COMPOUND:C11055 "KEGG COMPOUND" xref: NIST Chemistry WebBook:131929-61-8 "CAS Registry Number" is_a: CHEBI:39207 ! spinosyn [Term] id: CHEBI:9232 name: spinosyn D alt_id: CHEBI:562280 def: "A spinosyn that has formula C42H67NO10." [] synonym: "(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC" RELATED SMILES [ChEBI:] synonym: "A 83543D" RELATED [ChemIDplus:] synonym: "C42H67NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RDECBWLKMPEKPM-PSCJHHPTBK" RELATED InChIKey [ChEBI:] synonym: "Spinosyn D" EXACT [KEGG COMPOUND:] xref: Beilstein:8181763 "Beilstein Registry Number" xref: ChemIDplus:131929-63-0 "CAS Registry Number" xref: KEGG COMPOUND:131929-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C11056 "KEGG COMPOUND" is_a: CHEBI:39207 ! spinosyn is_a: CHEBI:39210 ! spinosyn insecticide [Term] id: CHEBI:9233 name: spiperone alt_id: CHEBI:104634 def: "A pseudoketone that has formula C23H26FN3O2." [] synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:] synonym: "8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26FN3O2" RELATED FORMULA [KEGG DRUG:] synonym: "espiperona" RELATED INN [ChemIDplus:] synonym: "Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=DKGZKTPJOSAWFA-LNNLXFCOCR" RELATED InChIKey [ChEBI:] synonym: "spiperone" RELATED INN [ChemIDplus:] synonym: "spiperonum" RELATED INN [ChemIDplus:] synonym: "Spiropitan" RELATED BRAND_NAME [KEGG DRUG:] xref: Beilstein:632204 "Beilstein Registry Number" xref: ChemIDplus:749-02-0 "CAS Registry Number" xref: KEGG DRUG:749-02-0 "CAS Registry Number" xref: KEGG DRUG:D01051 "KEGG DRUG" is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:36585 ! pseudoketone is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:9240 name: spirolucidine def: "A decahydroquinoline alkaloid that has formula C30H49N3O2." [] synonym: "(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@@H](C)C[C@@H]3N(C)C[C@@H](C[C@]13[H])[C@]1(C2)N[C@H](CCC1=O)C[C@@]1([H])C[C@H](C)C[C@]2([H])N(CCC[C@]12[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "C30H49N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=DOAGKNAZGHOTJU-PALKDTOHBJ" RELATED InChIKey [ChEBI:] synonym: "Spirolucidine" EXACT [KEGG COMPOUND:] xref: Beilstein:5659906 "Beilstein Registry Number" xref: KEGG COMPOUND:89647-79-0 "CAS Registry Number" xref: KEGG COMPOUND:C09903 "KEGG COMPOUND" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:47009 ! decahydroquinoline alkaloid [Term] id: CHEBI:9241 name: spironolactone def: "A steroid lactone that has formula C24H32O4S." [] synonym: "7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]34CCC(=O)O4)[C@]1([H])[C@@H](CC5=CC(=O)CC[C@]25C)SC(C)=O" RELATED SMILES [ChEBI:] synonym: "C24H32O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "espironolactona" RELATED INN [ChEBI:] synonym: "InChI=1/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LXMSZDCAJNLERA-ZHYRCANABW" RELATED InChIKey [ChEBI:] synonym: "Spironolactone" EXACT [KEGG COMPOUND:] synonym: "spironolactone" RELATED INN [ChEBI:] synonym: "spironolactonum" RELATED INN [ChEBI:] synonym: "spironolattone" RELATED [ChEBI:] xref: Beilstein:57767 "Beilstein Registry Number" xref: ChemIDplus:52-01-7 "CAS Registry Number" xref: DrugBank:DB00421 "DrugBank" xref: KEGG COMPOUND:C07310 "KEGG COMPOUND" xref: KEGG DRUG:D00443 "KEGG DRUG" xref: Patent:US3013012 "Patent" is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:47788 ! 3-oxo steroid relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:50844 ! aldosterone antagonist [Term] id: CHEBI:9254 name: magnesium distearate def: "A magnesium salt that has formula C36H70MgO4." [] synonym: "2C18H35O2.Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "C36H70MgO4" RELATED FORMULA [ChEBI:] synonym: "InChI=1/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2/f2C18H35O2.Mg/q2*-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=HQKMJHAJHXVSDF-GQDBLDDYCP" RELATED InChIKey [ChEBI:] synonym: "magnesium dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium distearate" EXACT [ChemIDplus:] synonym: "magnesium octadecanoate" RELATED [ChemIDplus:] synonym: "Magnesium stearate" RELATED [KEGG COMPOUND:] xref: Beilstein:3919702 "Beilstein Registry Number" xref: ChemIDplus:557-04-0 "CAS Registry Number" xref: Gmelin:777020 "Gmelin Registry Number" xref: KEGG COMPOUND:557-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C13966 "KEGG COMPOUND" is_a: CHEBI:33975 ! magnesium salt [Term] id: CHEBI:9261 name: sterculic acid def: "A 19-carbon, cyclopropenoid fatty acid which forms a major component of the kernel oil of Sterculia foetida; and has mitogenic properties." [] synonym: "2-octyl-1-cyclopropene-1-octanoic acid" RELATED [ChemIDplus:] synonym: "8-(2-octylcycloprop-1-en-1-yl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-methylene-9-octadecenoic acid" RELATED [LIPID MAPS:] synonym: "C19H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC1=C(CCCCCCCC(O)=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=PQRKPYLNZGDCFH-UYBDAZJACK" RELATED InChIKey [ChEBI:] synonym: "omega-(2-n-octylcycloprop-1-enyl)octanoic acid" RELATED [LIPID MAPS:] synonym: "Sterculic acid" EXACT [KEGG COMPOUND:] xref: Beilstein:1880442 "Beilstein Registry Number" xref: ChemIDplus:738-87-4 "CAS Registry Number" xref: CiteXplore:4469675 "PubMed citation" xref: KEGG COMPOUND:738-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C08366 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030190 "LIPID MAPS instance" is_a: CHEBI:23501 ! cyclopropenyl fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid relationship: has_functional_parent CHEBI:36021 ! octadec-9-enoic acid [Term] id: CHEBI:9278 name: streptamine 4-phosphate is_a: CHEBI:26613 ! scyllo-inositol phosphate relationship: has_functional_parent CHEBI:27955 ! streptamine [Term] id: CHEBI:9279 name: streptamine 5-phosphate def: "a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions." [] synonym: "(1r,2R,3S,4s,5R,6S)-3,5-diamino-2,4,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15N2O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/f/h12-13H" RELATED InChI [ChEBI:] synonym: "InChIKey=JOZGBZPOJJCPEP-DXPLUXGNDH" RELATED InChIKey [ChEBI:] synonym: "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "Streptamine phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03177 "KEGG COMPOUND" is_a: CHEBI:26613 ! scyllo-inositol phosphate relationship: has_functional_parent CHEBI:27955 ! streptamine [Term] id: CHEBI:9287 name: streptonigrin alt_id: CHEBI:108632 alt_id: CHEBI:554517 def: "Complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia." [] synonym: "5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinic acid" RELATED [ChemIDplus:] synonym: "5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/f/h33H" RELATED InChI [ChEBI:] synonym: "InChIKey=PVYJZLYGTZKPJE-NSJMMFDCCC" RELATED InChIKey [ChEBI:] synonym: "rufocromomicina" RELATED INN [ChemIDplus:] synonym: "rufocromomycin" RELATED INN [KEGG DRUG:] synonym: "rufocromomycine" RELATED INN [ChemIDplus:] synonym: "rufocromomycinum" RELATED INN [ChemIDplus:] synonym: "Streptonigran" RELATED [ChemIDplus:] xref: Beilstein:599390 "Beilstein Registry Number" xref: ChEMBL:10328288 "PubMed citation" xref: ChEMBL:10465544 "PubMed citation" xref: ChEMBL:1905760 "PubMed citation" xref: ChEMBL:2738877 "PubMed citation" xref: ChemIDplus:3930-19-6 "CAS Registry Number" xref: Gmelin:1240693 "Gmelin Registry Number" xref: KEGG COMPOUND:3930-19-6 "CAS Registry Number" xref: KEGG COMPOUND:C02081 "KEGG COMPOUND" xref: KEGG DRUG:D05931 "KEGG DRUG" is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26421 ! pyridines relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:9288 name: streptozocin alt_id: CHEBI:554518 def: "A N-acylglucosamine that has formula C8H15N3O7." [] synonym: "2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose" RELATED [ChemIDplus:] synonym: "2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose" RELATED [ChEBI:] synonym: "2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N3O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1/f/h9H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSJLQEPLLKMAKR-CQRXUCDYDU" RELATED InChIKey [ChEBI:] synonym: "N-D-Glucosyl-(2)-N'-nitrosomethylurea" RELATED [ChemIDplus:] synonym: "Streptozocin (TN ZANOSAR)" RELATED [KEGG COMPOUND:] synonym: "Streptozotocin" RELATED [ChemIDplus:] synonym: "Zanosar" RELATED [ChemIDplus:] xref: ChemIDplus:18883-66-4 "CAS Registry Number" xref: KEGG COMPOUND:18883-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C07313 "KEGG COMPOUND" is_a: CHEBI:21638 ! N-acylglucosamine relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:929 name: 2,5-diamino-6-ribosylamino-4(3H)pyrimidinone 5'-triphosphate def: "A ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position." [] synonym: "2,5-diamino-3,4-dihydro-4-oxo-6-(5-triphosphoribosylamino)pyrimidine" RELATED [ChEBI:] synonym: "2,5-Diaminopyrimidine nucleoside triphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H18N5O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1/f/h12,14,18-19,21,23H,11H2" RELATED InChI [ChEBI:] synonym: "InChIKey=CRXOALRUOMUPMC-ZKNQOOFSDW" RELATED InChIKey [ChEBI:] synonym: "N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nc1nc(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05923 "KEGG COMPOUND" is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26563 ! ribose triphosphate is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine [Term] id: CHEBI:9300 name: suberic acid def: "An alpha,omega-dicarboxylic acid that has formula C8H14O4." [] synonym: "1,6-dicarboxyhexane" RELATED [NIST Chemistry WebBook:] synonym: "1,6-Hexanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1,8-Octanedioic acid" RELATED [KEGG COMPOUND:] synonym: "C8H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cork acid" RELATED [KEGG COMPOUND:] synonym: "hexamethylenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] synonym: "InChIKey=TYFQFVWCELRYAO-FLKJISBTCW" RELATED InChIKey [ChEBI:] synonym: "Korksaeure" RELATED [ChEBI:] synonym: "OC(=O)CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "octane-1,8-dioic acid" RELATED [NIST Chemistry WebBook:] synonym: "octanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Octanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Oktandisaeure" RELATED [ChEBI:] synonym: "Suberic acid" EXACT [KEGG COMPOUND:] synonym: "Suberinsaeure" RELATED [ChEBI:] xref: Beilstein:1210161 "Beilstein Registry Number" xref: ChemIDplus:505-48-6 "CAS Registry Number" xref: KEGG COMPOUND:505-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C08278 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01170001 "LIPID MAPS instance" xref: NIST Chemistry WebBook:505-48-6 "CAS Registry Number" is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid [Term] id: CHEBI:9307 name: succinimide alt_id: CHEBI:121436 def: "A dicarboximide that has formula C4H5NO2." [] synonym: "2,5-Diketopyrrolidine" RELATED [KEGG COMPOUND:] synonym: "2,5-dioxopyrrolidine" RELATED [NIST Chemistry WebBook:] synonym: "2,5-Pyrrolidinedione" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydropyrrole-2,5-dione" RELATED [NIST Chemistry WebBook:] synonym: "Butanimide" RELATED [KEGG COMPOUND:] synonym: "C4H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "dihydro-3-pyrroline-2,5-dione" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/f/h5H" RELATED InChI [ChEBI:] synonym: "InChIKey=KZNICNPSHKQLFF-JSWHHWTPCC" RELATED InChIKey [ChEBI:] synonym: "O=C1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "succinic acid imide" RELATED [NIST Chemistry WebBook:] synonym: "Succinimide" EXACT [KEGG COMPOUND:] xref: Beilstein:108440 "Beilstein Registry Number" xref: ChemIDplus:123-56-8 "CAS Registry Number" xref: Gmelin:2679 "Gmelin Registry Number" xref: KEGG COMPOUND:123-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C07273 "KEGG COMPOUND" xref: NIST Chemistry WebBook:123-56-8 "CAS Registry Number" is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:38275 ! pyrrolidinone [Term] id: CHEBI:9309 name: N-succinylsulfathiazole is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:9337 ! sulfathiazole [Term] id: CHEBI:9321 name: sulbactam alt_id: CHEBI:100194 alt_id: CHEBI:394254 alt_id: CHEBI:472241 alt_id: CHEBI:530651 alt_id: CHEBI:656607 synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide" RELATED [ChemIDplus:] synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide" RELATED [IUPAC:] synonym: "2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=FKENQMMABCRJMK-XUSGLBLMDH" RELATED InChIKey [ChEBI:] synonym: "penicillanic acid 1,1-dioxide" RELATED [ChEBI:] synonym: "penicillanic acid sulfone" RELATED [ChEBI:] synonym: "sulbactam" RELATED INN [ChemIDplus:] synonym: "sulbactamum" RELATED INN [ChemIDplus:] xref: Beilstein:4192832 "Beilstein Registry Number" xref: ChemIDplus:68373-14-8 "CAS Registry Number" xref: KEGG COMPOUND:68373-14-8 "CAS Registry Number" xref: KEGG COMPOUND:C07770 "KEGG COMPOUND" xref: Patent:BE867859 "Patent" xref: Patent:US4234579 "Patent" is_a: CHEBI:25865 ! penicillanic acids [Term] id: CHEBI:9322 name: sulbenicillin def: "A penicillin antibiotic." [] synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[phenyl(sulfo)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C16H18N2O7S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1/f/h17,21,23H" RELATED InChI [ChEBI:] synonym: "InChIKey=JETQIUPBHQNHNZ-MNYCEITEDT" RELATED InChIKey [ChEBI:] synonym: "SBPC" RELATED [ChEBI:] synonym: "sulbenicilina" RELATED INN [ChemIDplus:] synonym: "Sulbenicillin" EXACT [KEGG COMPOUND:] synonym: "sulbenicillin" RELATED INN [KEGG DRUG:] synonym: "sulbenicilline" RELATED INN [ChemIDplus:] synonym: "sulbenicillinum" RELATED INN [ChemIDplus:] xref: Beilstein:1186914 "Beilstein Registry Number" xref: CiteXplore:1384868 "PubMed citation" xref: CiteXplore:6176550 "PubMed citation" xref: KEGG COMPOUND:41744-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C11170 "KEGG COMPOUND" xref: KEGG DRUG:D08534 "KEGG DRUG" xref: Patent:DE1948943 "Patent" xref: Patent:US3660379 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:52436 ! sulbenicillin(2-) [Term] id: CHEBI:9328 name: sulfadiazine alt_id: CHEBI:102131 def: "A pyrimidine compound having a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "2-sulfanilamidopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "2-sulfanilylaminopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-N-(pyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-N-2-pyrimidinylbenzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "C10H10N4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)/f/h14H" RELATED InChI [ChEBI:] synonym: "InChIKey=SEEPANYCNGTZFQ-YHMJCDSICI" RELATED InChIKey [ChEBI:] synonym: "N(1)-2-pyrimidinylsulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "N(1)-2-pyrimidylsulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1" RELATED SMILES [ChEBI:] synonym: "Sulfadiazine" EXACT [KEGG COMPOUND:] synonym: "sulfapyrimidine" RELATED [ChemIDplus:] synonym: "sulphadiazine" RELATED [NIST Chemistry WebBook:] xref: Beilstein:235192 "Beilstein Registry Number" xref: ChemIDplus:68-35-9 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: Gmelin:219136 "Gmelin Registry Number" xref: KEGG COMPOUND:68-35-9 "CAS Registry Number" xref: KEGG COMPOUND:C07658 "KEGG COMPOUND" xref: NIST Chemistry WebBook:68-35-9 "CAS Registry Number" xref: Patent:GB557055 "Patent" xref: Patent:US2407966 "Patent" xref: Patent:US2410793 "Patent" is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: is_conjugate_acid_of CHEBI:33127 ! sulfadiazinate [Term] id: CHEBI:9329 name: sulfadoxine alt_id: CHEBI:530546 def: "A pyrimidine compound having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." [] synonym: "4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfanilamido-5,6-dimethoxypyrimidine" RELATED [ChemIDplus:] synonym: "C12H14N4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=PJSFRIWCGOHTNF-WYUMXYHSCN" RELATED InChIKey [ChEBI:] synonym: "sulfadoxina" RELATED INN [ChemIDplus:] synonym: "Sulfadoxine" EXACT [KEGG COMPOUND:] synonym: "sulfadoxine" RELATED INN [KEGG DRUG:] synonym: "sulfadoxinum" RELATED INN [ChemIDplus:] synonym: "Sulforthomidine" RELATED [ChemIDplus:] synonym: "Sulphadoxine" RELATED [ChemIDplus:] synonym: "Sulphormethoxine" RELATED [ChemIDplus:] xref: Beilstein:625453 "Beilstein Registry Number" xref: ChemIDplus:2447-57-6 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: DrugBank:DB01299 "DrugBank" xref: KEGG COMPOUND:2447-57-6 "CAS Registry Number" xref: KEGG COMPOUND:C07630 "KEGG COMPOUND" xref: KEGG DRUG:D00580 "KEGG DRUG" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:39447 ! pyrimidines relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:38068 ! antimalarial [Term] id: CHEBI:9330 name: sulfamic acid alt_id: CHEBI:210660 def: "A member of the sulfamic acids that has formula H3NO3S." [] synonym: "[S(NH2)O2(OH)]" RELATED [IUPAC:] synonym: "amidohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "Amidoschwefelsaeure" RELATED [ChEBI:] synonym: "Amidosulfuric acid" RELATED [KEGG COMPOUND:] synonym: "Aminosulfonic acid" RELATED [KEGG COMPOUND:] synonym: "H3NO3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)/f/h2H,1H2" RELATED InChI [ChEBI:] synonym: "InChIKey=IIACRCGMVDHOTQ-WPBZOEIFCW" RELATED InChIKey [ChEBI:] synonym: "NS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "Sulfamic acid" EXACT [KEGG COMPOUND:] synonym: "sulfamic acid" EXACT [IUPAC:] synonym: "Sulfamidic acid" RELATED [KEGG COMPOUND:] synonym: "Sulfamidsaeure" RELATED [ChEBI:] synonym: "sulfuramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphamic acid" RELATED [ChemIDplus:] xref: ChemIDplus:5329-14-6 "CAS Registry Number" xref: Gmelin:25628 "Gmelin Registry Number" xref: KEGG COMPOUND:5329-14-6 "CAS Registry Number" xref: KEGG COMPOUND:C01614 "KEGG COMPOUND" is_a: CHEBI:35719 ! sulfamic acids [Term] id: CHEBI:9331 name: sulfamethizole alt_id: CHEBI:304115 def: "A 1,3,4-thiadiazole compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10N4O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=VACCAVUAMIDAGB-NDKGDYFDCM" RELATED InChIKey [ChEBI:] synonym: "Rufol" RELATED BRAND_NAME [DrugBank:] synonym: "sulfamethizol" RELATED INN [ChEBI:] synonym: "sulfamethizole" RELATED INN [ChemIDplus:] synonym: "Sulfamethizole" EXACT [KEGG COMPOUND:] synonym: "sulfamethizolum" RELATED INN [ChemIDplus:] synonym: "sulfametizol" RELATED INN [ChemIDplus:] xref: Beilstein:255002 "Beilstein Registry Number" xref: ChemIDplus:144-82-1 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: DrugBank:DB00576 "DrugBank" xref: KEGG COMPOUND:C08050 "KEGG COMPOUND" xref: KEGG DRUG:D00870 "KEGG DRUG" xref: Patent:US2447702 "Patent" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38099 ! thiadiazoles relationship: has_role CHEBI:22582 ! antibiotic relationship: has_role CHEBI:50502 ! dihydropteroate synthetase inhibitor [Term] id: CHEBI:9332 name: sulfamethoxazole alt_id: CHEBI:102247 alt_id: CHEBI:400214 alt_id: CHEBI:538709 def: "A 1,2-oxazole compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position." [] synonym: "3-(p-Aminophenylsulfonamido)-5-methylisoxazole" RELATED [ChemIDplus:] synonym: "3-Sulfanilamido-5-methylisoxazole" RELATED [ChemIDplus:] synonym: "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1" RELATED SMILES [ChEBI:] synonym: "Gantanol (TN)" RELATED [KEGG DRUG:] synonym: "InChI=1/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=JLKIGFTWXXRPMT-NDKGDYFDCV" RELATED InChIKey [ChEBI:] synonym: "SMX" RELATED [ChEBI:] synonym: "Sulfamethoxazole" EXACT [KEGG COMPOUND:] xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:10969989 "PubMed citation" xref: ChEMBL:17110110 "PubMed citation" xref: ChEMBL:17158933 "PubMed citation" xref: ChEMBL:17311370 "PubMed citation" xref: ChEMBL:3906132 "PubMed citation" xref: ChEMBL:6864729 "PubMed citation" xref: ChEMBL:7490723 "PubMed citation" xref: ChEMBL:7731020 "PubMed citation" xref: ChEMBL:8632413 "PubMed citation" xref: ChemIDplus:723-46-6 "CAS Registry Number" xref: CiteXplore:10843725 "PubMed citation" xref: CiteXplore:11350866 "PubMed citation" xref: CiteXplore:11431418 "PubMed citation" xref: CiteXplore:15588915 "PubMed citation" xref: CiteXplore:313909 "PubMed citation" xref: CiteXplore:7534104 "PubMed citation" xref: CiteXplore:7602118 "PubMed citation" xref: CiteXplore:7798534 "PubMed citation" xref: DrugBank:723-46-6 "CAS Registry Number" xref: DrugBank:DB01015 "DrugBank" xref: Gmelin:226453 "Gmelin Registry Number" xref: KEGG COMPOUND:723-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C07315 "KEGG COMPOUND" xref: KEGG DRUG:D00447 "KEGG DRUG" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:55373 ! isoxazoles relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35441 ! antiinfective drug relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:9334 name: sulfasalazine alt_id: CHEBI:101223 alt_id: CHEBI:267384 alt_id: CHEBI:558509 alt_id: CHEBI:569366 def: "A diphenyldiazene compound having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position." [] synonym: "2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid" RELATED [ChemIDplus:] synonym: "2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid" RELATED [ChEMBL:] synonym: "2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene" RELATED [ChemIDplus:] synonym: "5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid" RELATED [ChemIDplus:] synonym: "5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid" RELATED [ChemIDplus:] synonym: "Azulfidine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+/f/h22,24H" RELATED InChI [ChEBI:] synonym: "InChIKey=NCEXYHBECQHGNR-VRAPHGCZDS" RELATED InChIKey [ChEBI:] synonym: "OC(=O)c1cc(ccc1O)\\N=N\\c1ccc(cc1)S(=O)(=O)Nc1ccccn1" RELATED SMILES [ChEBI:] synonym: "Salazosulfapiridina" RELATED INN [ChemIDplus:] synonym: "Salazosulfapyridine" RELATED [KEGG COMPOUND:] synonym: "Salazosulfapyridinum" RELATED INN [ChemIDplus:] synonym: "Salicylazosulfapyridine" RELATED [KEGG COMPOUND:] synonym: "Sulfasalazina" RELATED INN [ChemIDplus:] synonym: "sulfasalazine" RELATED INN [ChemIDplus:] synonym: "Sulfasalazine" EXACT [KEGG COMPOUND:] synonym: "Sulfasalazinum" RELATED INN [ChemIDplus:] xref: Beilstein:356241 "Beilstein Registry Number" xref: Beilstein:8132868 "Beilstein Registry Number" xref: ChemIDplus:599-79-1 "CAS Registry Number" xref: CiteXplore:2434548 "PubMed citation" xref: DrugBank:DB00795 "DrugBank" xref: Gmelin:2666050 "Gmelin Registry Number" xref: KEGG COMPOUND:599-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C07316 "KEGG COMPOUND" xref: KEGG DRUG:D00448 "KEGG DRUG" xref: Patent:US2396145 "Patent" is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:24676 ! hydroxybenzoic acids is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug [Term] id: CHEBI:9336 name: sulfathalidine is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35735 ! dicarboxylic acid monoamide is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:29069 ! phthalic acid [Term] id: CHEBI:9337 name: sulfathiazole alt_id: CHEBI:102095 def: "A 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position." [] synonym: "2-(p-Aminobenzenesulfonamido)thiazole" RELATED [ChemIDplus:] synonym: "2-(p-Aminobenzenesulphonamido)thiazole" RELATED [ChemIDplus:] synonym: "2-(Sulfanilylamino)thiazole" RELATED [ChemIDplus:] synonym: "2-Sulfanilamidothiazol" RELATED [ChemIDplus:] synonym: "2-Sulfanilamidothiazole" RELATED [ChemIDplus:] synonym: "2-Sulfonamidothiazole" RELATED [ChemIDplus:] synonym: "4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-N-2-thiazolylbenzenesulfonamide" RELATED [ChemIDplus:] synonym: "C9H9N3O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)/f/h12H" RELATED InChI [ChEBI:] synonym: "InChIKey=JNMRHUJNCSQMMB-XWKXFZRBCW" RELATED InChIKey [ChEBI:] synonym: "N(1)-2-Thiazolylsulfanilamide" RELATED [ChemIDplus:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1nccs1" RELATED SMILES [ChEBI:] synonym: "Sulfanilamidothiazole" RELATED [ChemIDplus:] synonym: "sulfathiazol" RELATED INN [ChemIDplus:] synonym: "sulfathiazole" RELATED INN [KEGG DRUG:] synonym: "sulfathiazolum" RELATED INN [ChemIDplus:] synonym: "Sulfatiazol" RELATED INN [ChemIDplus:] synonym: "Sulphathiazole" RELATED [ChemIDplus:] xref: Beilstein:226178 "Beilstein Registry Number" xref: ChemIDplus:72-14-0 "CAS Registry Number" xref: CiteXplore:11431418 "PubMed citation" xref: Gmelin:218965 "Gmelin Registry Number" xref: KEGG COMPOUND:72-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C11169 "KEGG COMPOUND" xref: KEGG DRUG:72-14-0 "CAS Registry Number" xref: KEGG DRUG:D01047 "KEGG DRUG" xref: NIST Chemistry WebBook:72-14-0 "CAS Registry Number" xref: Patent:GB517272 "Patent" xref: Patent:US2362087 "Patent" is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective drug [Term] id: CHEBI:9341 name: sulfinate def: "A sulfur oxoanion that has formula HO2S." [] synonym: "[H]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "[SHO2](-)" RELATED [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "hydridodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/H2O2S/c1-3-2/h3H,(H,1,2)/p-1/fHO2S/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BUUPQKDIAURBJP-QORKQZQVCR" RELATED InChIKey [ChEBI:] synonym: "SHO2(-)" RELATED [IUPAC:] synonym: "Sulfinate" EXACT [KEGG COMPOUND:] xref: Gmelin:239616 "Gmelin Registry Number" xref: KEGG COMPOUND:C01615 "KEGG COMPOUND" is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_base_of CHEBI:29213 ! sulfinic acid [Term] id: CHEBI:9342 name: sulfinpyrazone alt_id: CHEBI:160232 def: "A pyrazolidine that has formula C23H20N2O3S." [] synonym: "1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine" RELATED [ChemIDplus:] synonym: "1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione" RELATED [ChemIDplus:] synonym: "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione" RELATED [ChemIDplus:] synonym: "Anturane (TN)" RELATED [KEGG DRUG:] synonym: "C23H20N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2" RELATED InChI [ChEBI:] synonym: "InChIKey=MBGGBVCUIVRRBF-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "Sulfinpyrazone" EXACT [KEGG COMPOUND:] synonym: "Sulfoxyphenylpyrazolidine" RELATED [KEGG COMPOUND:] xref: Beilstein:713597 "Beilstein Registry Number" xref: ChemIDplus:57-96-5 "CAS Registry Number" xref: KEGG COMPOUND:57-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C07317 "KEGG COMPOUND" xref: KEGG DRUG:D00449 "KEGG DRUG" is_a: CHEBI:35813 ! sulfoxide is_a: CHEBI:38312 ! pyrazolidines relationship: has_role CHEBI:35841 ! uricosuric drug [Term] id: CHEBI:9347 name: sulfoglycolithocholate is_a: CHEBI:16158 ! steroid sulfate relationship: has_functional_parent CHEBI:37998 ! glycolithocholic acid [Term] id: CHEBI:9349 name: sulfonyldimethane alt_id: CHEBI:133725 def: "A sulfone that has formula C2H6O2S." [] synonym: "C2H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "dimethyl sulfone" RELATED [IUPAC:] synonym: "Dimethyl sulfone" RELATED [KEGG COMPOUND:] synonym: "dimethyl sulphone" RELATED [ChemIDplus:] synonym: "InChI=1/C2H6O2S/c1-5(2,3)4/h1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=HHVIBTZHLRERCL-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "methylsulfonylmethane" RELATED [NIST Chemistry WebBook:] synonym: "Sulfonylbismethane" RELATED [KEGG COMPOUND:] synonym: "sulfonyldimethane" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphonylbismethane" RELATED [NIST Chemistry WebBook:] xref: Beilstein:1737717 "Beilstein Registry Number" xref: ChemIDplus:67-71-0 "CAS Registry Number" xref: Gmelin:130437 "Gmelin Registry Number" xref: KEGG COMPOUND:67-71-0 "CAS Registry Number" xref: KEGG COMPOUND:C11142 "KEGG COMPOUND" xref: NIST Chemistry WebBook:67-71-0 "CAS Registry Number" is_a: CHEBI:35850 ! sulfone [Term] id: CHEBI:9352 name: sulindac alt_id: CHEBI:116510 def: "A sulfoxide that has formula C20H17FO3S." [] synonym: "(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "C20H17FO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CC(O)=O)c2cc(F)ccc2\\C1=C/c3ccc(cc3)S(C)=O" RELATED SMILES [ChEBI:] synonym: "cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "Clinoril" RELATED BRAND_NAME [DrugBank:] synonym: "InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/f/h22H" RELATED InChI [ChEBI:] synonym: "InChIKey=MLKXDPUZXIRXEP-CFZDBRNIDX" RELATED InChIKey [ChEBI:] synonym: "Sulindac" EXACT [KEGG COMPOUND:] synonym: "sulindac" RELATED INN [ChemIDplus:] synonym: "sulindaco" RELATED INN [ChemIDplus:] synonym: "Sulindacum" RELATED INN [ChemIDplus:] synonym: "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:2951842 "Beilstein Registry Number" xref: ChemIDplus:38194-50-2 "CAS Registry Number" xref: DrugBank:DB00605 "DrugBank" xref: KEGG COMPOUND:38194-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C01531 "KEGG COMPOUND" xref: KEGG DRUG:D00120 "KEGG DRUG" xref: Patent:DE2039426 "Patent" xref: Patent:US3654349 "Patent" is_a: CHEBI:35813 ! sulfoxide relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35544 ! cyclooxygenase inhibitor [Term] id: CHEBI:9355 name: sulfuretin alt_id: CHEBI:561650 alt_id: CHEBI:563888 def: "A 1-benzofuran that has formula C15H10O5." [] synonym: "(2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-2H-benzofuran-3-one" RELATED [ChemIDplus:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-" RELATED InChI [ChEBI:] synonym: "InChIKey=RGNXWPVNPFAADO-NSIKDUERBO" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "Sulfuretin" EXACT [KEGG COMPOUND:] xref: Beilstein:26849 "Beilstein Registry Number" xref: ChemIDplus:120-05-8 "CAS Registry Number" xref: KEGG COMPOUND:120-05-8 "CAS Registry Number" xref: KEGG COMPOUND:C08730 "KEGG COMPOUND" is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:9362 name: suprofen alt_id: CHEBI:193117 def: "Thiophene substituted at C-2 by a 4-(2-carboxyethyl)benzoyl group." [] synonym: "(+-)-2-(p-(2-thenoyl)phenyl)propionic acid" RELATED [ChemIDplus:] synonym: "2-(4-(2-Thenoyl)phenyl)propionsaeure" RELATED [ChemIDplus:] synonym: "2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid" RELATED [ChEMBL:] synonym: "4-(2-Thenoyl)hydratropsaeure" RELATED [ChemIDplus:] synonym: "alpha-methyl-4-(2-thienylcarbonyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "C14H12O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] synonym: "InChIKey=MDKGKXOCJGEUJW-WYUMXYHSCP" RELATED InChIKey [ChEBI:] synonym: "p-2-thenoylhydratropic acid" RELATED [ChemIDplus:] synonym: "PROFENAL" RELATED [ChEMBL:] synonym: "suprofen" RELATED INN [ChemIDplus:] synonym: "suprofene" RELATED INN [ChemIDplus:] synonym: "suprofenum" RELATED INN [ChemIDplus:] synonym: "SUTOPROFEN" RELATED [ChEMBL:] xref: Beilstein:1430606 "Beilstein Registry Number" xref: DrugBank:DB00870 "DrugBank" xref: KEGG COMPOUND:40828-46-4 "CAS Registry Number" xref: KEGG COMPOUND:C07320 "KEGG COMPOUND" xref: KEGG DRUG:D00452 "KEGG DRUG" xref: Patent:DE2353357 "Patent" xref: Patent:US4035376 "Patent" is_a: CHEBI:17087 ! ketone is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26961 ! thiophenes relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35544 ! cyclooxygenase inhibitor relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:49110 ! peripheral nervous system drug [Term] id: CHEBI:9380 name: syringin alt_id: CHEBI:520351 def: "An aryl beta-D-glucoside that has formula C17H24O9." [] synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Terpineol" RELATED [ChemIDplus:] synonym: "C17H24O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C=C\\CO" RELATED SMILES [ChEBI:] synonym: "Eleutheroside B" RELATED [ChemIDplus:] synonym: "InChI=1/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=QJVXKWHHAMZTBY-GCPOEHJPBY" RELATED InChIKey [ChEBI:] synonym: "Ligustrin" RELATED [ChemIDplus:] synonym: "Lilacin" RELATED [ChemIDplus:] synonym: "MAGNOLENIN A" RELATED [ChemIDplus:] synonym: "Methoxyconiferine" RELATED [ChemIDplus:] synonym: "Syrigin" RELATED [ChemIDplus:] synonym: "Syringenin" RELATED [ChemIDplus:] synonym: "Syringin" EXACT [KEGG COMPOUND:] synonym: "Syringoside" RELATED [ChemIDplus:] xref: Beilstein:97166 "Beilstein Registry Number" xref: ChemIDplus:118-34-3 "CAS Registry Number" xref: KEGG COMPOUND:118-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C01533 "KEGG COMPOUND" is_a: CHEBI:28749 ! aryl beta-D-glucoside relationship: has_functional_parent CHEBI:28813 ! sinapyl alcohol [Term] id: CHEBI:9391 name: talampicillin def: "A penicillanic acid ester that has formula C24H23N3O6S." [] synonym: "3-oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C24H23N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1/f/h26H" RELATED InChI [ChEBI:] synonym: "InChIKey=SOROUYSPFADXSN-UTGGHAEADY" RELATED InChIKey [ChEBI:] synonym: "Talampicillin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:47747-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C11751 "KEGG COMPOUND" xref: KEGG DRUG:D08557 "KEGG DRUG" xref: Patent:DE228012 "Patent" xref: Patent:US3860579 "Patent" xref: Patent:US3951954 "Patent" is_a: CHEBI:51212 ! penicillanic acid ester relationship: has_functional_parent CHEBI:28971 ! ampicillin relationship: has_functional_parent CHEBI:495639 ! o-phthalaldehydic acid [Term] id: CHEBI:9397 name: tamoxifen citrate def: "A citrate salt that has formula C26H29NO.C6H8O7." [] synonym: "(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)" RELATED [ChemIDplus:] synonym: "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\\C(c1ccccc1)=C(/c2ccccc2)c3ccc(OCCN(C)C)cc3" RELATED SMILES [ChEBI:] synonym: "C26H29NO.C6H8O7" RELATED FORMULA [KEGG DRUG:] synonym: "Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)" RELATED [ChemIDplus:] synonym: "InChI=1/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;/fC26H29NO.C6H5O7.3H/q;-3;3*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQZYTYWMLGAPFJ-OPMKEMOQDS" RELATED InChIKey [ChEBI:] synonym: "Kessar" RELATED BRAND_NAME [DrugBank:] synonym: "Nolvadex" RELATED BRAND_NAME [DrugBank:] synonym: "Tamox" RELATED BRAND_NAME [ChEBI:] synonym: "Tamoxan" RELATED BRAND_NAME [ChEBI:] synonym: "Tamoxene" RELATED BRAND_NAME [ChEBI:] synonym: "Tamoxin" RELATED BRAND_NAME [ChEBI:] synonym: "trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate" RELATED [ChemIDplus:] xref: Beilstein:5723042 "Beilstein Registry Number" xref: ChemIDplus:54965-24-1 "CAS Registry Number" xref: DrugBank:DB00675 "DrugBank" xref: KEGG DRUG:D00966 "KEGG DRUG" is_a: CHEBI:50744 ! citrate salt relationship: has_part CHEBI:41774 ! tamoxifen [Term] id: CHEBI:9398 name: tamsulosin alt_id: CHEBI:133694 alt_id: CHEBI:161181 def: "A sulfonamide that has formula C20H28N2O5S." [] synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide" RELATED [ChemIDplus:] synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide" RELATED [IUPHAR:] synonym: "C20H28N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1/f/h21H2" RELATED InChI [ChEBI:] synonym: "InChIKey=DRHKJLXJIQTDTD-XYFPIJJGDQ" RELATED InChIKey [ChEBI:] synonym: "tamsulosin" RELATED INN [ChemIDplus:] synonym: "Tamsulosin" EXACT [KEGG COMPOUND:] synonym: "tamsulosina" RELATED INN [ChemIDplus:] synonym: "tamsulosine" RELATED INN [ChemIDplus:] synonym: "tamsulosinum" RELATED INN [ChemIDplus:] xref: Beilstein:6896059 "Beilstein Registry Number" xref: ChemIDplus:106133-20-4 "CAS Registry Number" xref: DrugBank:DB00706 "DrugBank" xref: KEGG COMPOUND:106133-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C07124 "KEGG COMPOUND" xref: Patent:EP34432 "Patent" xref: Patent:US4703063 "Patent" is_a: CHEBI:35358 ! sulfonamide relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist [Term] id: CHEBI:9399 name: tamsulosin hydrochloride def: "A hydrochloride that has formula C20H28N2O5S.HCl." [] synonym: "(-)-(R)-5-(2-((2-(o-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED [ChemIDplus:] synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED BRAND_NAME [ChemIDplus:] synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].CCOc1ccccc1OCCN[C@H](C)Cc2ccc(OC)c(c2)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "C20H28N2O5S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Flomax" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Harnal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "InChI=1/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1/fC20H28N2O5S.Cl.H/h21H2;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZIZZTHXZRDOFM-KJPUCTJHDO" RELATED InChIKey [ChEBI:] synonym: "LY253351" RELATED [ChemIDplus:] synonym: "Omnic" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pradif" RELATED BRAND_NAME [ChemIDplus:] synonym: "R-(-)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide hydrochloride" RELATED [ChemIDplus:] synonym: "YM 617" RELATED [ChemIDplus:] xref: Beilstein:6897600 "Beilstein Registry Number" xref: ChemIDplus:106463-17-6 "CAS Registry Number" xref: DrugBank:DB00706 "DrugBank" xref: KEGG DRUG:D01024 "KEGG DRUG" xref: Patent:WO2007031823 "Patent" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:9398 ! tamsulosin [Term] id: CHEBI:9400 name: tangeretin alt_id: CHEBI:221732 alt_id: CHEBI:604192 synonym: "4',5,6,7,8-pentamethoxyflavone" RELATED [ChemIDplus:] synonym: "5,6,7,8,4'-Pentamethoxyflavone" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ULSUXBXHSYSGDT-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Tangeretin" EXACT [KEGG COMPOUND:] xref: Beilstein:351695 "Beilstein Registry Number" xref: ChemIDplus:481-53-8 "CAS Registry Number" xref: KEGG COMPOUND:481-53-8 "CAS Registry Number" xref: KEGG COMPOUND:C10190 "KEGG COMPOUND" is_a: CHEBI:38724 ! pentamethoxyflavone relationship: has_role CHEBI:35610 ! antineoplastic drug [Term] id: CHEBI:9405 name: tartrazine def: "A synthetic lemon yellow azo dye used as a food colouring." [] synonym: "4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid, trisodium salt" RELATED [ChemIDplus:] synonym: "[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "Acid yellow 23" RELATED [ChemIDplus:] synonym: "C16H9N4Na3O9S2" RELATED FORMULA [ChEBI:] synonym: "C16H9N4O9S2.3Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "CI 19140" RELATED [ChemIDplus:] synonym: "FD & C Yellow no. 5" RELATED [ChemIDplus:] synonym: "InChI=1/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;/fC16H9N4O9S2.3Na/q-3;3m" RELATED InChI [ChEBI:] synonym: "InChIKey=UJMBCXLDXJUMFB-LLOMATKJDX" RELATED InChIKey [ChEBI:] synonym: "Tartrazine" EXACT [KEGG COMPOUND:] synonym: "trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] xref: Beilstein:906396 "Beilstein Registry Number" xref: ChemIDplus:1934-21-0 "CAS Registry Number" xref: CiteXplore:3425858 "PubMed citation" xref: KEGG COMPOUND:1934-21-0 "CAS Registry Number" xref: KEGG COMPOUND:C07574 "KEGG COMPOUND" is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:37533 ! azo compound is_a: CHEBI:38700 ! organic sodium salt relationship: has_role CHEBI:37958 ! dye [Term] id: CHEBI:9407 name: taurochenodeoxycholate def: "A bile acid taurine conjugate that has formula C26H44NO6S." [] synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "C26H44NO6S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1/fC26H44NO6S/h27H/q-1" RELATED InChI [ChEBI:] synonym: "InChIKey=BHTRKEVKTKCXOH-DBBRZANWDI" RELATED InChIKey [ChEBI:] synonym: "Taurochenodeoxycholate" EXACT [KEGG COMPOUND:] xref: Beilstein:3919127 "Beilstein Registry Number" xref: KEGG COMPOUND:C05465 "KEGG COMPOUND" is_a: CHEBI:23219 ! bile acid taurine conjugate relationship: is_conjugate_base_of CHEBI:16525 ! taurochenodeoxycholic acid [Term] id: CHEBI:9410 name: taurodeoxycholic acid alt_id: CHEBI:542373 def: "A bile acid taurine conjugate that has formula C26H45NO6S." [] synonym: "2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C26H45NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=AWDRATDZQPNJFN-ZPFSNIOFDV" RELATED InChIKey [ChEBI:] synonym: "Taurodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "taurodeoxycholic acid" EXACT [ChemIDplus:] xref: Beilstein:3228310 "Beilstein Registry Number" xref: ChemIDplus:516-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C05463 "KEGG COMPOUND" is_a: CHEBI:23219 ! bile acid taurine conjugate relationship: has_functional_parent CHEBI:28834 ! deoxycholic acid relationship: is_conjugate_acid_of CHEBI:36261 ! taurodeoxycholate [Term] id: CHEBI:9416 name: (+)-taxifolin 3-O-acetate synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPWRSXJQDKRXOR-SJORKVTEBN" RELATED InChIKey [ChEBI:] synonym: "Taxifolin 3-O-acetate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:78834-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C09967 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17948 ! (+)-taxifolin [Term] id: CHEBI:9422 name: tebufenpyrad def: "A pyrazole acaricide that has formula C18H24ClN3O." [] synonym: "1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-" RELATED [KEGG COMPOUND:] synonym: "4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "C18H24ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)/f/h20H" RELATED InChI [ChEBI:] synonym: "InChIKey=ZZYSLNWGKKDOML-UYBDAZJACP" RELATED InChIKey [ChEBI:] synonym: "N-(4-t-butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "N-(4-tert-butylbenzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyranica" RELATED [ChemIDplus:] synonym: "Tebufenpyrad" EXACT [KEGG COMPOUND:] xref: Beilstein:8636471 "Beilstein Registry Number" xref: ChemIDplus:119168-77-3 "CAS Registry Number" xref: KEGG COMPOUND:119168-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C11126 "KEGG COMPOUND" is_a: CHEBI:26409 ! pyrazole insecticide is_a: CHEBI:38602 ! pyrazole acaricide relationship: has_role CHEBI:38498 ! mitochondrial NADH:ubiquinone reductase inhibitor [Term] id: CHEBI:9427 name: 2-methylanthraquinone alt_id: CHEBI:126676 synonym: "2-methyl-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2-Methylanthraquinone" EXACT [KEGG COMPOUND:] synonym: "beta-methylanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=NJWGQARXZDRHCD-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Tectoquinone" RELATED [KEGG COMPOUND:] xref: Beilstein:2050523 "Beilstein Registry Number" xref: ChemIDplus:84-54-8 "CAS Registry Number" xref: Gmelin:1607902 "Gmelin Registry Number" xref: KEGG COMPOUND:84-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C10405 "KEGG COMPOUND" xref: NIST Chemistry WebBook:84-54-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:40448 ! 9,10-anthraquinone [Term] id: CHEBI:943 name: 2,6-dichlorobenzonitrile def: "An organochlorine compound that has formula C7H3Cl2N." [] synonym: "2,6-DBN" RELATED [ChemIDplus:] synonym: "2,6-Dichlorobenzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dichlorobenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dichlorobenzonitrile" EXACT [KEGG COMPOUND:] synonym: "2,6-Dichlorophenyl cyanide" RELATED [ChemIDplus:] synonym: "C7H3Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1C#N" RELATED SMILES [ChEBI:] synonym: "Dichlobanil" RELATED [KEGG COMPOUND:] synonym: "dichlobenil" RELATED [ChemIDplus:] synonym: "InChI=1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H" RELATED InChI [ChEBI:] synonym: "InChIKey=YOYAIZYFCNQIRF-UHFFFAOYAG" RELATED InChIKey [ChEBI:] xref: Beilstein:1909167 "Beilstein Registry Number" xref: ChemIDplus:1194-65-6 "CAS Registry Number" xref: KEGG COMPOUND:1194-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C11040 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1194-65-6 "CAS Registry Number" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:27991 ! benzonitrile relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical [Term] id: CHEBI:9430 name: tefluthrin def: "An organofluorine insecticide that has formula C17H14ClF7O2." [] synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3RS)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14ClF7O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/t8u,10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZFHGXWPMULPQSE-ZDTNWXSHBF" RELATED InChIKey [ChEBI:] synonym: "Tefluthrin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:79538-32-2 "CAS Registry Number" xref: KEGG COMPOUND:79538-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C10992 "KEGG COMPOUND" is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:38804 ! organofluorine insecticide relationship: has_functional_parent CHEBI:39319 ! 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_part CHEBI:39395 ! (Z)-(1R)-cis-tefluthrin relationship: has_part CHEBI:39396 ! (Z)-(1R)-trans-tefluthrin relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide [Term] id: CHEBI:9434 name: telmisartan alt_id: CHEBI:216949 def: "A biphenylyltetrazole that has formula C33H30N4O2." [] synonym: "4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "4'-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid" RELATED [ChemIDplus:] synonym: "4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid" RELATED [IUPHAR:] synonym: "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid" RELATED [IUPAC:] synonym: "BIBR 277" RELATED [DrugBank:] synonym: "C33H30N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/f/h38H" RELATED InChI [ChEBI:] synonym: "InChIKey=RMMXLENWKUUMAY-GLAYEKRECL" RELATED InChIKey [ChEBI:] synonym: "Micardis" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Telmisartan" EXACT [KEGG COMPOUND:] synonym: "telmisartan" RELATED INN [ChemIDplus:] xref: Beilstein:6624054 "Beilstein Registry Number" xref: ChemIDplus:144701-48-4 "CAS Registry Number" xref: DrugBank:DB00966 "DrugBank" xref: KEGG COMPOUND:144701-48-4 "CAS Registry Number" xref: KEGG COMPOUND:C07710 "KEGG COMPOUND" xref: KEGG DRUG:D00627 "KEGG DRUG" xref: Patent:EP502314 "Patent" is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:9437 name: temoporfin alt_id: CHEBI:569705 alt_id: CHEBI:618207 def: "A chlorin that has formula C44H32N4O4." [] synonym: "2,3-dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin" RELATED [Patent:] synonym: "3,3',3'',3'''-(2,3-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol" RELATED [ChemIDplus:] synonym: "3,3',3'',3'''-(7,8-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol" RELATED [ChemIDplus:] synonym: "C44H32N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Foscan" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-" RELATED InChI [ChEBI:] synonym: "InChIKey=LYPFDBRUNKHDGX-LWQDQPMZBO" RELATED InChIKey [ChEBI:] synonym: "m-THPC" RELATED [Patent:] synonym: "meso-tetrahydroxyphenylchlorin" RELATED [ChemIDplus:] synonym: "Oc1cccc(c1)-c2c3CCc(n3)c(-c4cccc(O)c4)c5ccc([nH]5)c(-c6cccc(O)c6)c7ccc(n7)c(-c8cccc(O)c8)c9ccc2[nH]9" RELATED SMILES [ChEBI:] synonym: "Temoporfin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:122341-38-2 "CAS Registry Number" xref: KEGG COMPOUND:122341-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C11730 "KEGG COMPOUND" xref: KEGG DRUG:D06066 "KEGG DRUG" xref: Patent:EP337601 "Patent" xref: Patent:US4992257 "Patent" is_a: CHEBI:33910 ! chlorins relationship: has_role CHEBI:47868 ! photosensitizing agent [Term] id: CHEBI:9445 name: terazosin alt_id: CHEBI:123093 def: "A primary amine that has formula C19H25N5O4." [] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine" RELATED [ChemIDplus:] synonym: "6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/f/h20H2" RELATED InChI [ChEBI:] synonym: "InChIKey=VCKUSRYTPJJLNI-HPHMPNDVCS" RELATED InChIKey [ChEBI:] synonym: "Terazosin" EXACT [KEGG COMPOUND:] synonym: "terazosin" RELATED INN [WHO MedNet:] synonym: "terazosina" RELATED INN [WHO MedNet:] synonym: "terazosine" RELATED INN [WHO MedNet:] synonym: "Terazosine" RELATED [KEGG COMPOUND:] synonym: "terazosinum" RELATED INN [WHO MedNet:] xref: Beilstein:719452 "Beilstein Registry Number" xref: ChemIDplus:63590-64-7 "CAS Registry Number" xref: DrugBank:DB01162 "DrugBank" xref: KEGG COMPOUND:C07127 "KEGG COMPOUND" xref: Patent:DE2646186 "Patent" xref: Patent:DE2831112 "Patent" xref: Patent:US4026894 "Patent" xref: Patent:US4251532 "Patent" is_a: CHEBI:24129 ! furans is_a: CHEBI:26144 ! piperazines is_a: CHEBI:32877 ! primary amine is_a: CHEBI:38530 ! quinazolines relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35674 ! antihypertensive drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist [Term] id: CHEBI:9446 name: terazosin hydrochloride dihydrate def: "A hydrate that has formula C19H25N5O4.2H2O.HCl." [] synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(tetrahydro-2-furoyl)piperazine monohydrochloride dihydrate" RELATED [ChemIDplus:] synonym: "6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine hydrochloride dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].O.O.[Cl-].COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4" RELATED SMILES [ChEBI:] synonym: "C19H25N5O4.2H2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H30ClN5O6" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2/fC19H25N5O4.Cl.2H2O.H/h20H2;1h;;;/q;-1;;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NZMOFYDMGFQZLS-UWVLBHHNCU" RELATED InChIKey [ChEBI:] synonym: "Terazosin monohydrochloride dihydrate" RELATED [ChemIDplus:] xref: ChemIDplus:70024-40-7 "CAS Registry Number" xref: DrugBank:DB01162 "DrugBank" xref: KEGG DRUG:D00610 "KEGG DRUG" xref: Patent:DE2831112 "Patent" xref: Patent:US4251532 "Patent" is_a: CHEBI:35505 ! hydrate is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:9445 ! terazosin [Term] id: CHEBI:9449 name: terbutaline is_a: CHEBI:25990 ! phenylethanolamines [Term] id: CHEBI:945 name: 2,6-dichloroindophenol alt_id: CHEBI:575735 def: "An organochlorine compound that has formula C12H7Cl2NO2." [] synonym: "2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dichloro-N-4-hydroxyphenyl-p-benzoquinone monoimine" RELATED [ChemIDplus:] synonym: "2,6-Dichloroindophenol" EXACT [KEGG COMPOUND:] synonym: "2,6-Dichlorophenolindophenol" RELATED [KEGG COMPOUND:] synonym: "C12H7Cl2NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "DCIP" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H" RELATED InChI [ChEBI:] synonym: "InChIKey=CCBICDLNWJRFPO-UHFFFAOYAL" RELATED InChIKey [ChEBI:] synonym: "Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] xref: ChemIDplus:956-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C00102 "KEGG COMPOUND" is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:50428 ! indophenol relationship: has_role CHEBI:33893 ! reagent [Term] id: CHEBI:9450 name: terbutaline sulfate is_a: CHEBI:38016 ! ethanolamine sulfate salt relationship: has_functional_parent CHEBI:9449 ! terbutaline [Term] id: CHEBI:9457 name: terpinolene alt_id: CHEBI:545049 def: "A p-menthadiene that has formula C10H16." [] synonym: "1,4(8)-p-menthadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(1-methylethylidene)-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(1-methylethylidene)cyclohexene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(propan-2-ylidene)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropylidene-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "alpha-terpinolene" RELATED [NIST Chemistry WebBook:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CCC(CC1)=C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=MOYAFQVGZZPNRA-UHFFFAOYAS" RELATED InChIKey [ChEBI:] synonym: "isoterpinene" RELATED [ChemIDplus:] synonym: "p-mentha-1,4(8)-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Terpinolen" RELATED [ChemIDplus:] synonym: "Terpinolene" EXACT [KEGG COMPOUND:] xref: Beilstein:1851203 "Beilstein Registry Number" xref: ChemIDplus:586-62-9 "CAS Registry Number" xref: KEGG COMPOUND:586-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C06075 "KEGG COMPOUND" xref: NIST Chemistry WebBook:586-62-9 "CAS Registry Number" is_a: CHEBI:50073 ! p-menthadiene [Term] id: CHEBI:9460 name: testolactone alt_id: CHEBI:553121 def: "A seco-androstane that has formula C19H24O3." [] synonym: "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione" RELATED [IUPAC:] synonym: "1,2-didehydrotestololactone" RELATED [ChemIDplus:] synonym: "1-dehydrotestololactone" RELATED [ChemIDplus:] synonym: "13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone" RELATED [ChemIDplus:] synonym: "3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]" RELATED SMILES [ChEBI:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "D-homo-17a-oxaandrosta-1,4-diene-3,17-dione" RELATED [ChemIDplus:] synonym: "Delta(1)-testololactone" RELATED [ChemIDplus:] synonym: "InChI=1/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BPEWUONYVDABNZ-DZBHQSCQBA" RELATED InChIKey [ChEBI:] synonym: "Teslac" RELATED [ChemIDplus:] synonym: "Testolactone" EXACT [KEGG COMPOUND:] xref: Beilstein:36921 "Beilstein Registry Number" xref: ChemIDplus:968-93-4 "CAS Registry Number" xref: KEGG COMPOUND:968-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C02197 "KEGG COMPOUND" xref: KEGG DRUG:D00153 "KEGG DRUG" is_a: CHEBI:26616 ! seco-androstane [Term] id: CHEBI:9463 name: testosterone cypionate def: "A sterol ester that has formula C27H40O3." [] synonym: "3-oxoandrost-4-en-17beta-yl 3-cyclopentylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])OC(=O)CCC5CCCC5" RELATED SMILES [ChEBI:] synonym: "C27H40O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HPFVBGJFAYZEBE-ZLQWOROUBK" RELATED InChIKey [ChEBI:] synonym: "testosterone 17beta-cyclopentanepropionate" RELATED [NIST Chemistry WebBook:] synonym: "testosterone 17beta-cyclopentylpropionate" RELATED [NIST Chemistry WebBook:] synonym: "testosterone 17beta-cypionate" RELATED [NIST Chemistry WebBook:] synonym: "Testosterone cyclopentanepropionate" RELATED [ChemIDplus:] synonym: "Testosterone cyclopentylpropionate" RELATED [ChemIDplus:] synonym: "Testosterone cypionate" EXACT [KEGG COMPOUND:] xref: Beilstein:3174363 "Beilstein Registry Number" xref: DrugBank:DB00624 "DrugBank" xref: KEGG COMPOUND:58-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C08156 "KEGG COMPOUND" xref: KEGG DRUG:D00957 "KEGG DRUG" xref: LIPID MAPS:LMST02020074 "LIPID MAPS instance" xref: NIST Chemistry WebBook:58-20-8 "CAS Registry Number" is_a: CHEBI:35915 ! sterol ester relationship: has_functional_parent CHEBI:17347 ! testosterone relationship: has_functional_parent CHEBI:50899 ! 3-cyclopentylpropionic acid [Term] id: CHEBI:9464 name: testosterone enanthate synonym: "17-((1-Oxoheptyl)oxy)androst-4-en-3-one" RELATED [ChemIDplus:] synonym: "17-Hydroxyandrost-4-en-3-one, 17-heptanoate" RELATED [ChemIDplus:] synonym: "17beta-hydroxyandrost-4-en-3-one heptanoate" RELATED [NIST Chemistry WebBook:] synonym: "3-oxoandrost-4-en-17beta-yl heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])OC(=O)CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQBY" RELATED InChIKey [ChEBI:] synonym: "Testosterone 17-enanthate" RELATED [ChemIDplus:] synonym: "Testosterone heptanoate" RELATED [ChemIDplus:] xref: Beilstein:3170544 "Beilstein Registry Number" xref: ChemIDplus:315-37-7 "CAS Registry Number" xref: DrugBank:DB00624 "DrugBank" xref: KEGG COMPOUND:315-37-7 "CAS Registry Number" xref: KEGG COMPOUND:C08157 "KEGG COMPOUND" xref: KEGG DRUG:D00958 "KEGG DRUG" xref: LIPID MAPS:LMST02020075 "LIPID MAPS instance" xref: NIST Chemistry WebBook:315-37-7 "CAS Registry Number" is_a: CHEBI:35915 ! sterol ester is_a: CHEBI:50113 ! androgen is_a: CHEBI:50898 ! enanthate ester relationship: has_functional_parent CHEBI:17347 ! testosterone [Term] id: CHEBI:9468 name: tetracaine alt_id: CHEBI:132027 def: "A local ester anaesthetic (ester caine) in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; used for surface and spinal anesthesia." [] synonym: "2-(dimethylamino)ethyl 4-(butylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Dimethylamino)ethyl p-(butylamino)benzoate" RELATED [ChemIDplus:] synonym: "C15H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNc1ccc(cc1)C(=O)OCCN(C)C" RELATED SMILES [ChEBI:] synonym: "Diaethylaminoaethanol ester der p-butylaminobenzoesaeure" RELATED [ChemIDplus:] synonym: "InChI=1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=GKCBAIGFKIBETG-UHFFFAOYAR" RELATED InChIKey [ChEBI:] synonym: "p-Butylaminobenzoyl-2-dimethylaminoethanol" RELATED [ChemIDplus:] synonym: "tetracaina" RELATED INN [ChemIDplus:] synonym: "tetracaine" RELATED INN [ChemIDplus:] synonym: "tetracainum" RELATED INN [ChemIDplus:] xref: Beilstein:2216051 "Beilstein Registry Number" xref: ChemIDplus:94-24-6 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: KEGG COMPOUND:C07526 "KEGG COMPOUND" xref: KEGG DRUG:D00551 "KEGG DRUG" xref: NIST Chemistry WebBook:94-24-6 "CAS Registry Number" is_a: CHEBI:36054 ! benzoate ester relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:9470 name: tetracenomycin C def: "A tetracenomycin that has formula C23H20O11." [] synonym: "C23H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ULHJWHCSSAEMLW-UEVCKROQBZ" RELATED InChIKey [ChEBI:] synonym: "methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin C" EXACT [KEGG COMPOUND:] xref: Beilstein:4774234 "Beilstein Registry Number" xref: ChemIDplus:71135-22-3 "CAS Registry Number" xref: KEGG COMPOUND:71135-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C06801 "KEGG COMPOUND" is_a: CHEBI:48132 ! tetracenomycin [Term] id: CHEBI:9473 name: Tetrachlorosalicylanilide synonym: "InChI=1/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] synonym: "InChIKey=BDOBMVIEWHZYDL-GPQMBLKYCM" RELATED InChIKey [ChEBI:] synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] is_a: CHEBI:53468 ! salicylanilides [Term] id: CHEBI:9493 name: tetrahymanol alt_id: CHEBI:543900 def: "A pentacyclic triterpenoid that has formula C30H52O." [] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "gammaceran-21alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BFNSRKHIVITRJP-VJBYBJRLBN" RELATED InChIKey [ChEBI:] synonym: "Tetrahymanol" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2130-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C06083 "KEGG COMPOUND" xref: LIPID MAPS:LMPR0106210001 "LIPID MAPS instance" is_a: CHEBI:25872 ! pentacyclic triterpenoid relationship: has_parent_hydride CHEBI:36473 ! gammacerane [Term] id: CHEBI:9494 name: tetramethylrosamine alt_id: CHEBI:561065 def: "An organic cation that has formula C24H24ClN2O." [] synonym: "C24H24ClN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=XUDZMIGAJMGETI-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetramethylrosamine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C11622 "KEGG COMPOUND" is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:9501 name: tetraphenylarsonium synonym: "[AsPh4](+)" RELATED [ChEBI:] synonym: "AsPh4(+)" RELATED [IUPAC:] synonym: "c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C24H20As" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=PJMJFVQKDBRMIP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "TETRAPHENYL-ARSONIUM" RELATED [PDBeChem:] synonym: "tetraphenylarsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylarsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetraphenylarsonium" EXACT [KEGG COMPOUND:] xref: Beilstein:1889693 "Beilstein Registry Number" xref: ChemIDplus:15912-80-8 "CAS Registry Number" xref: Gmelin:95431 "Gmelin Registry Number" xref: KEGG COMPOUND:15912-80-8 "CAS Registry Number" xref: KEGG COMPOUND:C11316 "KEGG COMPOUND" xref: PDBeChem:TTA "PDBeChem" relationship: has_parent_hydride CHEBI:30272 ! arsonium [Term] id: CHEBI:9505 name: nitro blue tetrazolium dichloride alt_id: CHEBI:538566 def: "An organic chloride salt that has formula C40H30Cl2N10O6." [] synonym: "2,2'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride" RELATED [IUPAC:] synonym: "3,3'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-[3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium] dichloride" RELATED [ChemIDplus:] synonym: "5,5'-diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichloride" RELATED [ChemIDplus:] synonym: "[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)N(=O)=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)N(=O)=O)-c1ccccc1" RELATED SMILES [ChEBI:] synonym: "C40H30Cl2N10O6" RELATED FORMULA [ChEBI:] synonym: "C40H30N10O6.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2/fC40H30N10O6.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] synonym: "InChIKey=FSVCQIDHPKZJSO-AFSFGEPKCH" RELATED InChIKey [ChEBI:] synonym: "NBT" RELATED [ChemIDplus:] synonym: "Nitro blue tetrazolium" RELATED [KEGG COMPOUND:] synonym: "Nitro Blue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "Nitroblue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "p-nitro blue tetrazolium chloride" RELATED [ChemIDplus:] xref: Beilstein:4115923 "Beilstein Registry Number" xref: ChemIDplus:298-83-9 "CAS Registry Number" xref: KEGG COMPOUND:298-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C13503 "KEGG COMPOUND" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:7586 ! nitro blue tetrazolium(2+) [Term] id: CHEBI:9506 name: tetrodotoxin def: "A quinazoline alkaloid that has formula C11H17N3O8." [] synonym: "(1R,5R,6R,7R,9S,11R,12R,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1(7,11).0(1,6)]tetradecane-5,9,12,13,14-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C12O[C@@]3(O)O[C@]([H])([C@]4([H])[C@@H](O)NC(=N)N[C@]4(C1O)[C@@H]3O)[C@@]2(O)CO" RELATED SMILES [ChEBI:] synonym: "C11H17N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "fugu poison" RELATED [ChemIDplus:] synonym: "InChI=1/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5?,6-,7+,9+,10-,11+/m1/s1/f/h12-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=CFMYXEVWODSLAX-OSFQBURIDD" RELATED InChIKey [ChEBI:] synonym: "maculotoxin" RELATED [ChemIDplus:] synonym: "octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol" RELATED [ChEBI:] synonym: "spheroidine" RELATED [ChemIDplus:] synonym: "tarichatoxin" RELATED [ChemIDplus:] synonym: "tetrodontoxin" RELATED [ChemIDplus:] synonym: "Tetrodotoxin" EXACT [KEGG COMPOUND:] synonym: "TTX" RELATED [ChemIDplus:] xref: Beilstein:4156319 "Beilstein Registry Number" xref: ChemIDplus:4368-28-9 "CAS Registry Number" xref: KEGG COMPOUND:4368-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C11692 "KEGG COMPOUND" is_a: CHEBI:36470 ! quinazoline alkaloid is_a: CHEBI:39266 ! azatetracycloalkane is_a: CHEBI:39267 ! oxatetracycloalkane relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:38634 ! voltage-gated sodium channel blocker [Term] id: CHEBI:9509 name: thalicarpine alt_id: CHEBI:544135 alt_id: CHEBI:544878 alt_id: CHEBI:622482 def: "An isoquinoline alkaloid that has formula C41H48N2O8." [] synonym: "(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]1(Cc2cc(OC)c(OC)cc2Oc2cc3C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(-c3cc2OC)c45)N(C)CCc2cc(OC)c(OC)cc12" RELATED SMILES [ChEBI:] synonym: "C41H48N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=ZCTJIMXXSXQXRI-KYJUHHDHBV" RELATED InChIKey [ChEBI:] synonym: "Taliblastine" RELATED [ChemIDplus:] synonym: "TBL" RELATED [ChemIDplus:] synonym: "Thalicarpine" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:5373-42-2 "CAS Registry Number" xref: KEGG COMPOUND:C09655 "KEGG COMPOUND" is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:9519 name: thebaine alt_id: CHEBI:526637 def: "A morphinane alkaloid that has formula C19H21NO3." [] synonym: "(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan" RELATED [NIST Chemistry WebBook:] synonym: "(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien" RELATED [ChemIDplus:] synonym: "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-methyl-oripavin" RELATED [ChemIDplus:] synonym: "4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien" RELATED [ChemIDplus:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=FQXXSQDCDRQNQE-VMDGZTHMBG" RELATED InChIKey [ChEBI:] synonym: "paramorphine" RELATED [ChemIDplus:] synonym: "Thebaine" EXACT [KEGG COMPOUND:] xref: Beilstein:48337 "Beilstein Registry Number" xref: Beilstein:6489807 "Beilstein Registry Number" xref: ChemIDplus:115-37-7 "CAS Registry Number" xref: KEGG COMPOUND:115-37-7 "CAS Registry Number" xref: KEGG COMPOUND:C06173 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-37-7 "CAS Registry Number" is_a: CHEBI:25418 ! morphinane alkaloid [Term] id: CHEBI:952 name: (2,6-dihydroxyphenyl)acetic acid synonym: "(2,6-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] synonym: "InChIKey=CROCAQYJJNCZQH-WXRBYKJCCR" RELATED InChIKey [ChEBI:] synonym: "OC(=O)Cc1c(O)cccc1O" RELATED SMILES [ChEBI:] xref: Beilstein:6891610 "Beilstein Registry Number" xref: KEGG COMPOUND:C06207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:28440 ! (2,6-dihydroxyphenyl)acetate [Term] id: CHEBI:9522 name: theogallin synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H16O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1/f/h21H" RELATED InChI [ChEBI:] synonym: "InChIKey=LDPLFHGGZNSKDS-ITKPSWKTDG" RELATED InChIKey [ChEBI:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Theogallin" EXACT [KEGG COMPOUND:] xref: Beilstein:2226689 "Beilstein Registry Number" xref: KEGG COMPOUND:17365-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C10834 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30778 ! gallic acid [Term] id: CHEBI:9528 name: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:48874 ! thiadiazolopyridazine [Term] id: CHEBI:9529 name: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:48874 ! thiadiazolopyridazine [Term] id: CHEBI:9532 name: thiamine(1+) diphosphate def: "A thiamine phosphate that has formula C12H19N4O7P2S." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H19N4O7P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/fC12H19N4O7P2S/h17-18,20H,13H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=AYEKOFBPNLCAJY-NLBKONISCD" RELATED InChIKey [ChEBI:] synonym: "Thiamin diphosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamin pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine diphosphate" RELATED [KEGG COMPOUND:] synonym: "ThPP" RELATED [KEGG COMPOUND:] synonym: "TPP" RELATED [KEGG COMPOUND:] xref: Beilstein:3577792 "Beilstein Registry Number" xref: KEGG COMPOUND:154-87-0 "CAS Registry Number" xref: KEGG COMPOUND:C00068 "KEGG COMPOUND" is_a: CHEBI:26945 ! thiamine phosphate relationship: is_conjugate_acid_of CHEBI:45931 ! thiamine(1+) diphosphate(1-) [Term] id: CHEBI:9533 name: thiamine(1+) monophosphate def: "A thiamine phosphate that has formula C12H18N4O4PS." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N4O4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HZSAJDVWZRBGIF-FBNMNIDPCE" RELATED InChIKey [ChEBI:] synonym: "Thiamin monophosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamin phosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine phosphate" RELATED [KEGG COMPOUND:] synonym: "TMP" RELATED [KEGG COMPOUND:] xref: Beilstein:3916670 "Beilstein Registry Number" xref: Gmelin:1063443 "Gmelin Registry Number" xref: KEGG COMPOUND:532-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C01081 "KEGG COMPOUND" is_a: CHEBI:26945 ! thiamine phosphate relationship: is_conjugate_acid_of CHEBI:37574 ! thiamine(1+) monophosphate(1-) [Term] id: CHEBI:9534 name: thiamine(1+) triphosphate def: "A thiamine phosphate that has formula C12H20N4O10P3S." [] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(triphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N4O10P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1/fC12H20N4O10P3S/h17-18,20,22H,13H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=IWLROWZYZPNOFC-WVRMTSMOCN" RELATED InChIKey [ChEBI:] synonym: "Thiamin triphosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine triphosphate" RELATED [KEGG COMPOUND:] xref: Beilstein:3808304 "Beilstein Registry Number" xref: KEGG COMPOUND:3475-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C03028 "KEGG COMPOUND" is_a: CHEBI:26945 ! thiamine phosphate relationship: is_conjugate_acid_of CHEBI:18284 ! thiamine(1+) triphosphate(1-) [Term] id: CHEBI:9536 name: thiamylal alt_id: CHEBI:102132 def: "A barbiturate that has formula C12H18N2O2S." [] synonym: "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid" RELATED [KEGG COMPOUND:] synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC:] synonym: "C12H18N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O" RELATED SMILES [ChEBI:] synonym: "dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "InChI=1/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/f/h13-14H" RELATED InChI [ChEBI:] synonym: "InChIKey=XLOMZPUITCYLMJ-KGCNKATMCA" RELATED InChIKey [ChEBI:] synonym: "Thiamylal" EXACT [KEGG COMPOUND:] synonym: "thioseconal" RELATED [ChemIDplus:] xref: Beilstein:225331 "Beilstein Registry Number" xref: ChemIDplus:77-27-0 "CAS Registry Number" xref: KEGG COMPOUND:C07846 "KEGG COMPOUND" xref: NIST Chemistry WebBook:77-27-0 "CAS Registry Number" is_a: CHEBI:22693 ! barbiturates [Term] id: CHEBI:9544 name: thiethylperazine def: "A phenothiazine that has formula C22H29N3S2." [] synonym: "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(ethylthio)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" RELATED [ChEBI:] synonym: "3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine" RELATED [ChemIDplus:] synonym: "C22H29N3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1" RELATED SMILES [ChEBI:] synonym: "Ethylthioperazine" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XCTYLCDETUVOIP-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Thiethylperazine" EXACT [KEGG COMPOUND:] synonym: "thiethylperazine" RELATED INN [ChEBI:] synonym: "thiethylperazinum" RELATED INN [ChEBI:] synonym: "tietilperazina" RELATED INN [ChEBI:] xref: Beilstein:52127 "Beilstein Registry Number" xref: ChemIDplus:1420-55-9 "CAS Registry Number" xref: DrugBank:DB00372 "DrugBank" xref: KEGG COMPOUND:C07132 "KEGG COMPOUND" xref: KEGG DRUG:D02354 "KEGG DRUG" is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:9546 name: thimerosal alt_id: CHEBI:545859 def: "An organomercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent." [] synonym: "[(o-carboxyphenyl)thio]ethylmercury sodium salt" RELATED [ChemIDplus:] synonym: "[Na+].CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C9H9HgNaO2S" RELATED FORMULA [ChEBI:] synonym: "C9H9HgO2S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "ethyl(2-mercaptobenzoato-S)mercury sodium salt" RELATED [ChemIDplus:] synonym: "ethylmercurithiosalicylate sodium" RELATED [ChemIDplus:] synonym: "InChI=1/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2/fC7H4O2S.C2H5.Hg.Na/h10h;;;/q-2;;2m" RELATED InChI [ChEBI:] synonym: "InChIKey=RTKIYNMVFMVABJ-LRAICSNVCD" RELATED InChIKey [ChEBI:] synonym: "mercurothiolate" RELATED [ChemIDplus:] synonym: "Merthiolate" RELATED [KEGG COMPOUND:] synonym: "o-(ethylmercurithio)benzoic acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ethylmercurithiosalicylate" RELATED [ChemIDplus:] synonym: "Thimerosal" EXACT [KEGG COMPOUND:] synonym: "Thiomersal" RELATED [ChemIDplus:] synonym: "thiomersalate" RELATED [ChemIDplus:] xref: Beilstein:8169555 "Beilstein Registry Number" xref: ChemIDplus:54-64-8 "CAS Registry Number" xref: CiteXplore:18837732 "PubMed citation" xref: Gmelin:1677155 "Gmelin Registry Number" xref: KEGG COMPOUND:C08044 "KEGG COMPOUND" is_a: CHEBI:33255 ! alkylmercury compound relationship: has_part CHEBI:33215 ! ethylmercurithiosalicylate relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:48219 ! disinfectant [Term] id: CHEBI:955 name: 2,6-dimethoxyphenol alt_id: CHEBI:280111 def: "A dimethoxybenzene that has formula C8H10O3." [] synonym: "1,3-di-O-methylpyrogallol" RELATED [ChemIDplus:] synonym: "1,3-dimethoxy-2-hydroxybenzene" RELATED [ChemIDplus:] synonym: "1,3-dimethyl pyrogallate" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dimethoxyphenol" EXACT [KEGG COMPOUND:] synonym: "2-hydroxy-1,3-dimethoxybenzene" RELATED [ChemIDplus:] synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KLIDCXVFHGNTTM-UHFFFAOYAG" RELATED InChIKey [ChEBI:] synonym: "Pyrogallol 1,3-dimethyl ether" RELATED [KEGG COMPOUND:] synonym: "Syringol" RELATED [ChemIDplus:] xref: Beilstein:1526871 "Beilstein Registry Number" xref: ChemIDplus:91-10-1 "CAS Registry Number" xref: Gmelin:794071 "Gmelin Registry Number" xref: KEGG COMPOUND:91-10-1 "CAS Registry Number" xref: KEGG COMPOUND:C10787 "KEGG COMPOUND" xref: NIST Chemistry WebBook:91-10-1 "CAS Registry Number" is_a: CHEBI:33853 ! phenols is_a: CHEBI:51681 ! dimethoxybenzene [Term] id: CHEBI:9566 name: thioridazine alt_id: CHEBI:105970 alt_id: CHEBI:255047 def: "A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position." [] synonym: "10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine" RELATED [IUPHAR:] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine" RELATED [ChemIDplus:] synonym: "3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine" RELATED [ChemIDplus:] synonym: "C21H26N2S2" RELATED FORMULA [KEGG DRUG:] synonym: "CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=KLBQZWRITKRQQV-UHFFFAOYAE" RELATED InChIKey [ChEBI:] synonym: "Mallorol" RELATED BRAND_NAME [DrugBank:] synonym: "Malloryl" RELATED BRAND_NAME [IUPHAR:] synonym: "Meleril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril-S" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Mellerets" RELATED BRAND_NAME [IUPHAR:] synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:] synonym: "Melleril" RELATED BRAND_NAME [DrugBank:] synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:] synonym: "Sonapax" RELATED BRAND_NAME [DrugBank:] synonym: "Thioridazin" RELATED [DrugBank:] synonym: "thioridazine" RELATED INN [ChemIDplus:] synonym: "thioridazinum" RELATED INN [ChemIDplus:] synonym: "tioridazina" RELATED INN [ChemIDplus:] xref: Beilstein:94457 "Beilstein Registry Number" xref: ChemIDplus:50-52-2 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00679 "DrugBank" xref: KEGG DRUG:D00373 "KEGG DRUG" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:38093 ! phenothiazines relationship: has_part CHEBI:48563 ! methylsulfanyl group relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist [Term] id: CHEBI:957 name: 2,6-dinitrotoluene def: "A dinitrotoluene that has formula C7H6N2O4." [] synonym: "1-methyl-2,6-dinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dinitromethylbenzene" RELATED [ChemIDplus:] synonym: "2,6-Dinitrotoluene" EXACT [KEGG COMPOUND:] synonym: "2,6-DNT" RELATED [KEGG COMPOUND:] synonym: "2-methyl-1,3-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(cccc1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XTRDKALNCIHHNI-UHFFFAOYAI" RELATED InChIKey [ChEBI:] xref: ChemIDplus:2052046 "Beilstein Registry Number" xref: ChemIDplus:606-20-2 "CAS Registry Number" xref: KEGG COMPOUND:606-20-2 "CAS Registry Number" xref: KEGG COMPOUND:C11008 "KEGG COMPOUND" xref: NIST Chemistry WebBook:606-20-2 "CAS Registry Number" is_a: CHEBI:23822 ! dinitrotoluene [Term] id: CHEBI:9577 name: (-)-alpha-thujone def: "An alpha-thujone that has formula C10H16O." [] synonym: "(-)-3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4R,5R)-(-)-3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "alpha-thujone" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=USMNOWBWPHYOEA-MRTMQBJTBZ" RELATED InChIKey [ChEBI:] synonym: "l-thujone" RELATED [ChemIDplus:] synonym: "Thujon" RELATED [ChemIDplus:] synonym: "Thujone" RELATED [KEGG COMPOUND:] xref: Beilstein:2206060 "Beilstein Registry Number" xref: ChemIDplus:4660369 "Beilstein Registry Number" xref: ChemIDplus:546-80-5 "CAS Registry Number" xref: KEGG COMPOUND:546-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C09906 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020071 "LIPID MAPS instance" xref: LIPID MAPS:LMPR0102120019 "LIPID MAPS instance" xref: NIST Chemistry WebBook:546-80-5 "CAS Registry Number" is_a: CHEBI:50042 ! alpha-thujone relationship: is_enantiomer_of CHEBI:50043 ! (+)-alpha-thujone [Term] id: CHEBI:9587 name: ticarcillin alt_id: CHEBI:478225 def: "A penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side group." [] synonym: "(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c3ccsc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "alpha-carboxy-3-thienylmethylpenicillin" RELATED [Patent:] synonym: "C15H16N2O6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1/f/h16,20,22H" RELATED InChI [ChEBI:] synonym: "InChIKey=OHKOGUYZJXTSFX-MRFNKDAEDD" RELATED InChIKey [ChEBI:] synonym: "ticarcilina" RELATED INN [ChemIDplus:] synonym: "ticarcillin" RELATED INN [ChemIDplus:] synonym: "ticarcilline" RELATED INN [ChemIDplus:] synonym: "ticarcillinum" RELATED INN [ChemIDplus:] xref: Beilstein:6009447 "Beilstein Registry Number" xref: ChemIDplus:34787-01-4 "CAS Registry Number" xref: CiteXplore:12569987 "PubMed citation" xref: CiteXplore:1384868 "PubMed citation" xref: DrugBank:DB01607 "DrugBank" xref: KEGG COMPOUND:34787-01-4 "CAS Registry Number" xref: KEGG COMPOUND:C07139 "KEGG COMPOUND" xref: Patent:BE646991 "Patent" xref: Patent:US3282926 "Patent" is_a: CHEBI:17334 ! penicillin relationship: is_conjugate_acid_of CHEBI:51811 ! ticarcillin(2-) [Term] id: CHEBI:9588 name: ticlopidine alt_id: CHEBI:160319 def: "A thienopyridine that has formula C14H14ClNS." [] synonym: "5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14ClNS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1CN1CCc2sccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHWBOXQYWZNQIN-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "ticlopidina" RELATED INN [ChemIDplus:] synonym: "ticlopidine" RELATED INN [ChemIDplus:] synonym: "ticlopidinum" RELATED INN [ChemIDplus:] xref: ChemIDplus:55142-85-3 "CAS Registry Number" xref: DrugBank:DB00208 "DrugBank" xref: KEGG COMPOUND:C07140 "KEGG COMPOUND" xref: Patent:DE2404308 "Patent" xref: Patent:US4051141 "Patent" xref: Patent:US4127580 "Patent" is_a: CHEBI:23132 ! chlorobenzenes is_a: CHEBI:37942 ! thienopyridine relationship: has_role CHEBI:48676 ! fibrin modulating drug relationship: has_role CHEBI:50248 ! hematologic agent [Term] id: CHEBI:9589 name: ticlopidine hydrochloride def: "A hydrochloride that has formula C14H15Cl2NS." [] synonym: "5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].Clc1ccccc1CN1CCc2sccc2C1" RELATED SMILES [ChEBI:] synonym: "C14H14ClNS.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C14H15Cl2NS" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H/fC14H14ClNS.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=MTKNGOHFNXIVOS-IHIJMFLMCO" RELATED InChIKey [ChEBI:] synonym: "Ticlid" RELATED BRAND_NAME [DrugBank:] synonym: "Ticlodone" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ticlopid" RELATED BRAND_NAME [ChEBI:] synonym: "Ticlopidine HCl" RELATED [ChemIDplus:] synonym: "Tiklyd" RELATED BRAND_NAME [ChemIDplus:] xref: Beilstein:4037097 "Beilstein Registry Number" xref: ChemIDplus:53885-35-1 "CAS Registry Number" xref: DrugBank:DB00208 "DrugBank" xref: KEGG DRUG:D01028 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:9588 ! ticlopidine [Term] id: CHEBI:9592 name: tiglic acid alt_id: CHEBI:181919 def: "A 2-methylbut-2-enoic acid that has formula C5H8O2." [] synonym: "(2E)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2,3-dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-2,3-Dimethylacrylic acid" RELATED [KEGG COMPOUND:] synonym: "(E)-2-methylbut-2-enoic acid" RELATED [ChemIDplus:] synonym: "(E)-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "[H]\\C(C)=C(\\C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+/f/h6H" RELATED InChI [ChEBI:] synonym: "InChIKey=UIERETOOQGIECD-QYPRIRBSDR" RELATED InChIKey [ChEBI:] synonym: "Tiglic acid" EXACT [KEGG COMPOUND:] synonym: "Tiglinsaeure" RELATED [ChEBI:] synonym: "trans-2-methyl-2-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-alpha,beta-dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] xref: ChemIDplus:1236500 "Beilstein Registry Number" xref: ChemIDplus:80-59-1 "CAS Registry Number" xref: Gmelin:278139 "Gmelin Registry Number" xref: KEGG COMPOUND:80-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C08279 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01020030 "LIPID MAPS instance" xref: NIST Chemistry WebBook:80-59-1 "CAS Registry Number" is_a: CHEBI:36432 ! 2-methylbut-2-enoic acid relationship: has_functional_parent CHEBI:41131 ! crotonic acid [Term] id: CHEBI:9599 name: (S)-timolol alt_id: CHEBI:108311 alt_id: CHEBI:108531 alt_id: CHEBI:388721 def: "The S-isomer of timolol." [] synonym: "(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole" RELATED [ChemIDplus:] synonym: "(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" RELATED [ChemIDplus:] synonym: "(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-(1,1-(dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" RELATED [ChemIDplus:] synonym: "(S)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol" RELATED [ChemIDplus:] synonym: "(S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol" RELATED [ChEMBL:] synonym: "1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol" RELATED [ChEMBL:] synonym: "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BLJRIMJGRPQVNF-JTQLQIEIBV" RELATED InChIKey [ChEBI:] synonym: "S-(-)-3-(3-tert-butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole" RELATED [ChemIDplus:] synonym: "Timolol" RELATED [KEGG COMPOUND:] xref: Beilstein:1084707 "Beilstein Registry Number" xref: ChEMBL:10891117 "PubMed citation" xref: ChEMBL:11300874 "PubMed citation" xref: ChEMBL:11728183 "PubMed citation" xref: ChEMBL:11784135 "PubMed citation" xref: ChEMBL:14971904 "PubMed citation" xref: ChEMBL:15027870 "PubMed citation" xref: ChEMBL:15857133 "PubMed citation" xref: ChEMBL:1635066 "PubMed citation" xref: ChEMBL:2002467 "PubMed citation" xref: ChEMBL:2579237 "PubMed citation" xref: ChEMBL:2872332 "PubMed citation" xref: ChEMBL:2892933 "PubMed citation" xref: ChEMBL:2903243 "PubMed citation" xref: ChEMBL:6094812 "PubMed citation" xref: ChEMBL:6109024 "PubMed citation" xref: ChEMBL:6113285 "PubMed citation" xref: ChEMBL:6126588 "PubMed citation" xref: ChEMBL:6134834 "PubMed citation" xref: ChEMBL:8568799 "PubMed citation" xref: ChEMBL:9288160 "PubMed citation" xref: ChemIDplus:26839-75-8 "CAS Registry Number" xref: KEGG COMPOUND:26839-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C07141 "KEGG COMPOUND" is_a: CHEBI:39465 ! timolol relationship: has_role CHEBI:39456 ! antiglaucoma drug relationship: is_enantiomer_of CHEBI:39466 ! (R)-timolol [Term] id: CHEBI:9605 name: tirofiban alt_id: CHEBI:182721 def: "A sulfone that has formula C22H36N2O5S." [] synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid" RELATED [IUPAC:] synonym: "C22H36N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=COKMIXFXJJXBQG-NAUSHLRJDW" RELATED InChIKey [ChEBI:] synonym: "N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine" RELATED [ChemIDplus:] synonym: "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "tirofiban" RELATED INN [ChEBI:] synonym: "Tirofiban" EXACT [KEGG COMPOUND:] synonym: "tirofibanum" RELATED INN [ChEBI:] xref: Beilstein:6182267 "Beilstein Registry Number" xref: ChemIDplus:144494-65-5 "CAS Registry Number" xref: DrugBank:DB00775 "DrugBank" xref: KEGG COMPOUND:C07965 "KEGG COMPOUND" xref: Patent:EP478363 "Patent" xref: Patent:US5292756 "Patent" is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35850 ! sulfone relationship: has_functional_parent CHEBI:17895 ! L-tyrosine relationship: has_role CHEBI:48676 ! fibrin modulating drug relationship: has_role CHEBI:50433 ! platelet glycoprotein-IIb/IIIa receptor antagonist [Term] id: CHEBI:9606 name: tirofiban hydrochloride def: "A hydrochloride that has formula C22H39ClN2O7S." [] synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid hydrochloride monohydrate" RELATED [IUPAC:] synonym: "[H+].O.[Cl-].CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Aggrastat" RELATED BRAND_NAME [DrugBank:] synonym: "C22H36N2O5S.HCl.H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C22H39ClN2O7S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1/fC22H36N2O5S.Cl.H2O.H/h25H;1h;;/q;-1;;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=HWAAPJPFZPHHBC-CYKYPCEGDR" RELATED InChIKey [ChEBI:] synonym: "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tirofiban HCl" RELATED [ChemIDplus:] synonym: "Tirofiban hydrochloride monohydrate" RELATED [ChemIDplus:] xref: Beilstein:6169319 "Beilstein Registry Number" xref: ChemIDplus:150915-40-5 "CAS Registry Number" xref: DrugBank:DB00775 "DrugBank" xref: KEGG DRUG:D01029 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:9605 ! tirofiban [Term] id: CHEBI:961 name: 2,8-dihydroxy-3,4,7-trimethoxydibenzofuran def: "A dibenzofuran that has formula C15H14O6." [] synonym: "2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran" EXACT [KEGG COMPOUND:] synonym: "3,4,7-trimethoxydibenzo[b,d]furan-2,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc3c(OC)c(OC)c(O)cc3c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJOWQKLLDUNTC-UHFFFAOYAK" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:167278-42-4 "CAS Registry Number" xref: KEGG COMPOUND:C08742 "KEGG COMPOUND" is_a: CHEBI:38922 ! dibenzofurans [Term] id: CHEBI:9611 name: tocainide alt_id: CHEBI:106722 def: "An amide-based local anaesthetic in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond." [] synonym: "2-Amino-2',6'-propionoxylidide" RELATED [ChemIDplus:] synonym: "2-amino-N-(2,6-dimethylphenyl)propanamide" RELATED [ChEBI:] synonym: "2-Amino-N-(2,6-dimethylphenyl)propionamid" RELATED [ChemIDplus:] synonym: "Alanyl-2,6-xylidide" RELATED [ChemIDplus:] synonym: "C11H16N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] synonym: "InChIKey=BUJAGSGYPOAWEI-NDKGDYFDCN" RELATED InChIKey [ChEBI:] synonym: "N-(2,6-dimethylphenyl)alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tocainida" RELATED INN [ChemIDplus:] synonym: "tocainide" RELATED INN [ChemIDplus:] synonym: "tocainidum" RELATED INN [ChemIDplus:] xref: Beilstein:2416564 "Beilstein Registry Number" xref: ChemIDplus:41708-72-9 "CAS Registry Number" xref: CiteXplore:9989796 "PubMed citation" xref: DrugBank:DB01056 "DrugBank" xref: KEGG COMPOUND:41708-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C07142 "KEGG COMPOUND" xref: KEGG DRUG:D06172 "KEGG DRUG" is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_role CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:9622 name: tolterodine alt_id: CHEBI:127188 alt_id: CHEBI:259481 alt_id: CHEBI:421964 synonym: "(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol" RELATED [ChemIDplus:] synonym: "(+)-Tolterodine" RELATED [ChemIDplus:] synonym: "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=OOGJQPCLVADCPB-HXUWFJFHBV" RELATED InChIKey [ChEBI:] synonym: "tolterodina" RELATED INN [WHO MedNet:] synonym: "tolterodine" RELATED INN [WHO MedNet:] synonym: "Tolterodine" EXACT [KEGG COMPOUND:] synonym: "tolterodinum" RELATED INN [WHO MedNet:] xref: Beilstein:8070733 "Beilstein Registry Number" xref: ChemIDplus:124937-51-5 "CAS Registry Number" xref: DrugBank:DB01036 "DrugBank" xref: KEGG COMPOUND:C07750 "KEGG COMPOUND" xref: KEGG DRUG:D00646 "KEGG DRUG" xref: Patent:EP325571 "Patent" xref: Patent:US5382600 "Patent" is_a: CHEBI:32876 ! tertiary amine relationship: has_functional_parent CHEBI:17847 ! p-cresol relationship: has_role CHEBI:48876 ! muscarinic antagonist [Term] id: CHEBI:9629 name: tomatidine synonym: "(22S,25S)-5alpha-spirosolan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-tomatidan-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "C27H45NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=XYNPYHXGMWJBLV-VXPJTDKGBR" RELATED InChIKey [ChEBI:] synonym: "Tomatidin" RELATED [ChemIDplus:] synonym: "Tomatidine" EXACT [KEGG COMPOUND:] xref: Beilstein:91747 "Beilstein Registry Number" xref: ChemIDplus:77-59-8 "CAS Registry Number" xref: KEGG COMPOUND:77-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C10826 "KEGG COMPOUND" xref: NIST Chemistry WebBook:77-59-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36196 ! tomatidane [Term] id: CHEBI:963 name: 2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole def: "A 1,3,4-oxadiazole that has formula C13H9ClN2OS." [] synonym: "2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole" RELATED [KEGG COMPOUND:] synonym: "2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole" EXACT [ChEBI:] synonym: "2-(2-chlorophenyl)-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9ClN2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=YYYQPKTVZBOSKG-UHFFFAOYAE" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C11570 "KEGG COMPOUND" is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46810 ! 1,3,4-oxadiazole [Term] id: CHEBI:9630 name: tomatine alt_id: CHEBI:623058 def: "A spirostanyl glycoside that has formula C50H83NO21." [] synonym: "(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "A''-Tomatidine" RELATED [ChemIDplus:] synonym: "alpha-tomatine" RELATED [ChemIDplus:] synonym: "C50H83NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=REJLGAUYTKNVJM-SGXCCWNXBK" RELATED InChIKey [ChEBI:] synonym: "lycopersicin" RELATED [ChemIDplus:] synonym: "Tomatine" EXACT [KEGG COMPOUND:] xref: Beilstein:78250 "Beilstein Registry Number" xref: ChemIDplus:17406-45-0 "CAS Registry Number" xref: KEGG COMPOUND:17406-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C10827 "KEGG COMPOUND" is_a: CHEBI:38091 ! spirostanyl glycoside relationship: has_functional_parent CHEBI:9629 ! tomatidine [Term] id: CHEBI:9635 name: toremifene alt_id: CHEBI:595109 def: "A tertiary amine that has formula C26H28ClNO." [] synonym: "2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCOc1ccc(cc1)\\C(=C(\\CCCl)c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-" RELATED InChI [ChEBI:] synonym: "InChIKey=XFCLJVABOIYOMF-QPLCGJKRBL" RELATED InChIKey [ChEBI:] synonym: "toremifene" RELATED INN [ChemIDplus:] synonym: "toremifeno" RELATED INN [ChemIDplus:] synonym: "toremifenum" RELATED INN [ChemIDplus:] xref: ChemIDplus:89778-26-7 "CAS Registry Number" xref: DrugBank:DB00539 "DrugBank" xref: KEGG COMPOUND:89778-26-7 "CAS Registry Number" xref: KEGG COMPOUND:C08166 "KEGG COMPOUND" xref: Patent:EP95875 "Patent" xref: Patent:US4696949 "Patent" is_a: CHEBI:32876 ! tertiary amine relationship: has_parent_hydride CHEBI:26775 ! stilbene relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:50837 ! estrogen antagonist [Term] id: CHEBI:9642 name: N-tosyl-L-phenylalanyl chloromethyl ketone alt_id: CHEBI:195707 def: "The N-tosyl derivative of L-phenylalanyl chloromethyl ketone." [] synonym: "C17H18ClNO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MQUQNUAYKLCRME-INIZCTEOBY" RELATED InChIKey [ChEBI:] synonym: "L-1-Tosylamido-2-phenylethyl chloromethyl ketone" RELATED [ChemIDplus:] synonym: "l-N-(alpha-(Chloroacetyl)phenethyl)-p-toluenesulfonamide" RELATED [ChemIDplus:] synonym: "N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Tosyl-L-phenylalanine chloromethyl ketone" RELATED [ChemIDplus:] synonym: "N-Tosyl-L-phenylalanyl chloromethyl ketone" EXACT [KEGG COMPOUND:] synonym: "Tos-Phe-CH2Cl" RELATED [KEGG COMPOUND:] synonym: "Tosylphenylalanyl chloromethyl ketone" RELATED [ChemIDplus:] synonym: "TPCK" RELATED [KEGG COMPOUND:] xref: Beilstein:6895141 "Beilstein Registry Number" xref: ChemIDplus:402-71-1 "CAS Registry Number" xref: KEGG COMPOUND:402-71-1 "CAS Registry Number" xref: KEGG COMPOUND:C02088 "KEGG COMPOUND" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:47220 ! chloroacetone relationship: has_part CHEBI:32496 ! L-phenylalanyl group relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:48353 ! serine proteinase inhibitor [Term] id: CHEBI:9652 name: tranylcypromine is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:9653 name: tranylcypromine sulfate is_a: CHEBI:38015 ! alkylammonium sulfate relationship: has_functional_parent CHEBI:9652 ! tranylcypromine [Term] id: CHEBI:9654 name: trazodone alt_id: CHEBI:126401 alt_id: CHEBI:142330 alt_id: CHEBI:233024 synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2" RELATED InChI [ChEBI:] synonym: "InChIKey=PHLBKPHSAVXXEF-UHFFFAOYAD" RELATED InChIKey [ChEBI:] synonym: "trazodona" RELATED INN [ChEBI:] synonym: "Trazodone" EXACT [KEGG COMPOUND:] synonym: "trazodone" RELATED INN [ChEBI:] synonym: "trazodonum" RELATED INN [ChEBI:] xref: Beilstein:628010 "Beilstein Registry Number" xref: ChemIDplus:19794-93-5 "CAS Registry Number" xref: DrugBank:DB00656 "DrugBank" xref: KEGG COMPOUND:C07156 "KEGG COMPOUND" xref: Patent:US3381009 "Patent" is_a: CHEBI:36588 ! cyclic pseudoketone is_a: CHEBI:46746 ! triazolopyridine is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:9655 ! trazodone hydrochloride relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35717 ! sedative drug relationship: has_role CHEBI:37887 ! adrenergic antagonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor [Term] id: CHEBI:9655 name: trazodone hydrochloride def: "A hydrochloride that has formula C19H22ClN5O.HCl." [] synonym: "2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-s-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride" RELATED [ChemIDplus:] synonym: "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2" RELATED SMILES [ChEBI:] synonym: "C19H22ClN5O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H23Cl2N5O" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H/fC19H22ClN5O.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=OHHDIOKRWWOXMT-CDODNDJKCU" RELATED InChIKey [ChEBI:] synonym: "Trazodone HCl" RELATED [ChemIDplus:] xref: Beilstein:5688374 "Beilstein Registry Number" xref: ChemIDplus:25332-39-2 "CAS Registry Number" xref: DrugBank:DB00656 "DrugBank" xref: KEGG DRUG:D00820 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride [Term] id: CHEBI:9662 name: triacetylene def: "An alkatriyne that has formula C6H2." [] synonym: "1,3,5-Hexatriyne" RELATED [KEGG COMPOUND:] synonym: "C#CC#CC#C" RELATED SMILES [ChEBI:] synonym: "C6H2" RELATED FORMULA [KEGG COMPOUND:] synonym: "HC#C-C#C-C#CH" RELATED [IUPAC:] synonym: "HC#CC#CC#CH" RELATED [NIST Chemistry WebBook:] synonym: "hexa-1,3,5-triyne" EXACT IUPAC_NAME [IUPAC:] synonym: "InChI=1/C6H2/c1-3-5-6-4-2/h1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=MZHROOGPARRVHS-UHFFFAOYAF" RELATED InChIKey [ChEBI:] synonym: "Triacetylene" EXACT [KEGG COMPOUND:] xref: Beilstein:1731000 "Beilstein Registry Number" xref: Gmelin:277863 "Gmelin Registry Number" xref: KEGG COMPOUND:3161-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C08463 "KEGG COMPOUND" xref: NIST Chemistry WebBook:3161-99-7 "CAS Registry Number" is_a: CHEBI:33652 ! alkatriyne [Term] id: CHEBI:9667 name: Triamcinolone is_a: CHEBI:50830 ! fluorinated steroid [Term] id: CHEBI:9672 name: triangularine def: "A but-2-enoate ester that has formula C18H25NO5." [] synonym: "6-Angelyl-9-sarracinylretronecine" RELATED [KEGG COMPOUND:] synonym: "[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12[C@@H](CCN1CC=C2COC(=O)C(\\CO)=C/C)OC(=O)C(\\C)=C/C" RELATED SMILES [ChEBI:] synonym: "C18H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=GOENJWUGVSLZDQ-NCLHDQKXBX" RELATED InChIKey [ChEBI:] synonym: "Triangularine" EXACT [KEGG COMPOUND:] xref: Beilstein:5856068 "Beilstein Registry Number" xref: ChemIDplus:87340-27-0 "CAS Registry Number" xref: KEGG COMPOUND:87340-27-0 "CAS Registry Number" xref: KEGG COMPOUND:C10410 "KEGG COMPOUND" xref: NIST Chemistry WebBook:87340-27-0 "CAS Registry Number" is_a: CHEBI:38522 ! pyrrolizines is_a: CHEBI:50654 ! but-2-enoate ester [Term] id: CHEBI:9674 name: triazolam alt_id: CHEBI:127419 def: "A triazolobenzodiazepine that has formula C17H12Cl2N4." [] synonym: "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H12Cl2N4" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12" RELATED SMILES [ChEBI:] synonym: "Halcion" RELATED [ChemIDplus:] synonym: "InChI=1/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JOFWLTCLBGQGBO-UHFFFAOYAU" RELATED InChIKey [ChEBI:] xref: Beilstein:1226643 "Beilstein Registry Number" xref: ChemIDplus:28911-01-5 "CAS Registry Number" xref: KEGG DRUG:D00387 "KEGG DRUG" is_a: CHEBI:35501 ! triazolobenzodiazepine relationship: has_role CHEBI:35717 ! sedative drug [Term] id: CHEBI:9679 name: tricalcium bis(phosphate) def: "A calcium salt that has formula Ca3O8P2." [] synonym: "[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "Ca3(PO4)2" RELATED [IUPAC:] synonym: "Ca3O8P2" RELATED FORMULA [ChEBI:] synonym: "Calcigenol Simple" RELATED [ChemIDplus:] synonym: "calcium orthophosphate" RELATED [ChemIDplus:] synonym: "calcium phosphate" RELATED [ChemIDplus:] synonym: "Calcium phosphate tribasic" RELATED [KEGG COMPOUND:] synonym: "InChI=1/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6/f3Ca.2O4P/q3m;2*-3" RELATED InChI [ChEBI:] synonym: "InChIKey=QORWJWZARLRLPR-OSRJKTIBCC" RELATED InChIKey [ChEBI:] synonym: "Synthos" RELATED [KEGG COMPOUND:] synonym: "tertiary calcium phosphate" RELATED [ChemIDplus:] synonym: "tribasic calcium phosphate" RELATED [ChemIDplus:] synonym: "tricalcium bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "tricalcium diphosphate" RELATED [ChemIDplus:] synonym: "tricalcium orthophosphate" RELATED [ChemIDplus:] synonym: "Tricalcium phosphate" RELATED [KEGG COMPOUND:] xref: ChemIDplus:7758-87-4 "CAS Registry Number" xref: KEGG COMPOUND:7758-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C08136 "KEGG COMPOUND" is_a: CHEBI:35156 ! calcium salt [Term] id: CHEBI:9688 name: trichodermin alt_id: CHEBI:552470 def: "A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor." [] synonym: "(4beta,12R)-12,13-epoxytrichothec-9-en-4-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "12,13-Epoxytrichothec-9-en-4-ol acetate" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1" RELATED SMILES [ChEBI:] synonym: "C17H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=HNEGCRMUYSKRRR-NWHWRWDZBB" RELATED InChIKey [ChEBI:] xref: Beilstein:6868411 "Beilstein Registry Number" xref: ChemIDplus:4682-50-2 "CAS Registry Number" xref: CiteXplore:4750433 "PubMed citation" xref: CiteXplore:6757231 "PubMed citation" xref: KEGG COMPOUND:4682-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C09741 "KEGG COMPOUND" xref: Patent:NL302527 "Patent" is_a: CHEBI:32955 ! epoxide is_a: CHEBI:38163 ! organic heterotetracyclic compound relationship: has_role CHEBI:35610 ! antineoplastic drug relationship: has_role CHEBI:35718 ! antifungal drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor [Term] id: CHEBI:9690 name: tricholomic acid synonym: "(2S)-amino[(5S)-3-oxoisoxazolidin-5-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(CC(=O)NO1)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "alpha-Amino-3-oxo-5-isoxazolidineacetic acid" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] synonym: "InChIKey=NTHMUJMQOXQYBR-YRBMNQLCDV" RELATED InChIKey [ChEBI:] synonym: "Tricholomic acid" EXACT [KEGG COMPOUND:] xref: ChemIDplus:2644-49-7 "CAS Registry Number" xref: KEGG COMPOUND:2644-49-7 "CAS Registry Number" xref: KEGG COMPOUND:C08298 "KEGG COMPOUND" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:55375 ! isoxazolidinone [Term] id: CHEBI:9701 name: tridihexethyl def: "A tertiary alcohol that has formula C21H36NO." [] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=NPRHVSBSZMAEIN-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "Propethonum" RELATED [ChemIDplus:] synonym: "Tridihexethyl" EXACT [KEGG COMPOUND:] xref: Beilstein:3911680 "Beilstein Registry Number" xref: ChemIDplus:60-49-1 "CAS Registry Number" xref: DrugBank:DB00505 "DrugBank" xref: KEGG COMPOUND:C07861 "KEGG COMPOUND" is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:35267 ! quaternary ammonium ion relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:49201 ! anti-ulcer drug [Term] id: CHEBI:9702 name: tridihexethyl bromide def: "An organic bromide salt that has formula C21H36NO.Br." [] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "[Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C21H36NO.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1/fC21H36NO.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=NXKAZKHSCKBZCB-CBVFILPKCP" RELATED InChIKey [ChEBI:] synonym: "Tridihexethyl bromide" EXACT [KEGG COMPOUND:] xref: Beilstein:3804036 "Beilstein Registry Number" xref: DrugBank:DB00505 "DrugBank" xref: KEGG COMPOUND:C11761 "KEGG COMPOUND" is_a: CHEBI:48369 ! organic bromide salt relationship: has_part CHEBI:9701 ! tridihexethyl [Term] id: CHEBI:9703 name: tridihexethyl chloride def: "An organic chloride salt that has formula C21H36NO.Cl." [] synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium chloride" RELATED [ChemIDplus:] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "C21H36NO.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1/fC21H36NO.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=XJGONMZLEDGBRM-KNSHLIPFCE" RELATED InChIKey [ChEBI:] xref: Beilstein:4067320 "Beilstein Registry Number" xref: ChemIDplus:4310-35-4 "CAS Registry Number" xref: DrugBank:DB00505 "DrugBank" xref: KEGG DRUG:D00723 "KEGG DRUG" is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:9701 ! tridihexethyl [Term] id: CHEBI:9704 name: tridihexethyl iodide def: "An organic iodide salt that has formula C21H36NO.I." [] synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium iodide" RELATED [ChemIDplus:] synonym: "1-Cyclohexyl-3-diethylamino-1-phenyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Diethylamino-1-cyclohexyl-1-phenyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "3-Diethylamino-1-phenyl-1-cyclohexyl-1-propanol ethiodide" RELATED [ChemIDplus:] synonym: "[I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "alpha-(2-Diethylaminoethyl)-alpha-phenylcyclohexanemethanol ethiodide" RELATED [ChemIDplus:] synonym: "C21H36NO.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1/fC21H36NO.I/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VFEDLMLHAGASHB-SWGPQMLGCJ" RELATED InChIKey [ChEBI:] synonym: "iodure de tridihexethyl" RELATED INN [WHO MedNet:] synonym: "ioduro de tridihexetilo" RELATED INN [WHO MedNet:] synonym: "Propethonum iodide" RELATED [ChemIDplus:] synonym: "Tridihexethyl iodide" EXACT [KEGG COMPOUND:] synonym: "tridihexethyl iodide" RELATED INN [WHO MedNet:] synonym: "tridihexethyli iodidum" RELATED INN [WHO MedNet:] synonym: "Trihexethyl iodide" RELATED [ChemIDplus:] xref: Beilstein:3802106 "Beilstein Registry Number" xref: ChemIDplus:125-99-5 "CAS Registry Number" xref: DrugBank:DB00505 "DrugBank" xref: KEGG COMPOUND:C07862 "KEGG COMPOUND" xref: Patent:US2913494 "Patent" is_a: CHEBI:50356 ! organic iodide salt relationship: has_part CHEBI:9701 ! tridihexethyl [Term] id: CHEBI:9710 name: trifluoperazine hydrochloride def: "A hydrochloride that has formula C21H24F3N3S.2HCl." [] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine dihydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "C21H24F3N3S.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H26Cl2F3N3S" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H/fC21H24F3N3S.2Cl.2H/h;2*1h;;/q;2*-1;2*+1" RELATED InChI [ChEBI:] synonym: "InChIKey=BXDAOUXDMHXPDI-MTLOIKDACV" RELATED InChIKey [ChEBI:] synonym: "Trifluoperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "Trifluoperazine HCl" RELATED [ChemIDplus:] synonym: "Trifluoroperazine dihydrochloride" RELATED [ChemIDplus:] synonym: "Trifluperazine dihydrochloride" RELATED [ChemIDplus:] xref: Beilstein:3820024 "Beilstein Registry Number" xref: ChemIDplus:440-17-5 "CAS Registry Number" xref: DrugBank:DB00831 "DrugBank" xref: KEGG DRUG:D00799 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:45951 ! trifluoperazine [Term] id: CHEBI:9711 name: triflupromazine alt_id: CHEBI:116584 def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position." [] synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine" RELATED [ChemIDplus:] synonym: "2-(Trifluoromethyl)promazine" RELATED [ChemIDplus:] synonym: "2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine" RELATED [ChemIDplus:] synonym: "C18H19F3N2S" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=XSCGXQMFQXDFCW-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "triflupromazina" RELATED INN [ChEBI:] synonym: "triflupromazine" RELATED INN [ChEBI:] synonym: "triflupromazinum" RELATED INN [ChEBI:] xref: Beilstein:335308 "Beilstein Registry Number" xref: ChemIDplus:146-54-3 "CAS Registry Number" xref: CiteXplore:1650428 "PubMed citation" xref: DrugBank:DB00508 "DrugBank" xref: KEGG DRUG:D00390 "KEGG DRUG" xref: Patent:GB813861 "Patent" is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38093 ! phenothiazines relationship: has_role CHEBI:35476 ! antipsychotic drug relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:50919 ! antiemetic [Term] id: CHEBI:9712 name: triflupromazine hydrochloride def: "A hydrochloride that has formula C18H19F3N2S.HCl." [] synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "10-(3-Dimethylaminopropyl)-2-(trifluoromethyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "C18H19F3N2S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Fluopromazine monohydrochloride" RELATED [ChemIDplus:] synonym: "InChI=1/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H/fC18H19F3N2S.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=FTNWXGFYRHWUKG-CMNVSTOECH" RELATED InChIKey [ChEBI:] synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Trifluopromazine hydrochloride" RELATED [ChemIDplus:] synonym: "Triflupromazine HCl" RELATED [ChemIDplus:] synonym: "Triflupromazine hydrochloride" EXACT [ChemIDplus:] synonym: "Triflupromazine monohydrochloride" RELATED [ChemIDplus:] xref: Beilstein:3801519 "Beilstein Registry Number" xref: ChemIDplus:1098-60-8 "CAS Registry Number" xref: DrugBank:DB00508 "DrugBank" xref: KEGG DRUG:D00800 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:9711 ! triflupromazine [Term] id: CHEBI:9728 name: trimethaphan def: "A complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension." [] synonym: "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H25N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=CHQOEHPMXSHGCL-UHFFFAOYAV" RELATED InChIKey [ChEBI:] synonym: "O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "Trimetaphan" RELATED [ChemIDplus:] synonym: "Trimetaphanum" RELATED [ChemIDplus:] synonym: "Trimethaphan" EXACT [KEGG COMPOUND:] xref: ChemIDplus:7187-66-8 "CAS Registry Number" xref: DrugBank:DB01116 "DrugBank" xref: KEGG COMPOUND:7187-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C07174 "KEGG COMPOUND" is_a: CHEBI:26830 ! sulfonium compound [Term] id: CHEBI:9729 name: trimethaphan camsylate alt_id: CHEBI:335211 def: "The (R)-camphorsulfonate salt of trimethaphan." [] synonym: "(+)-1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)-thiolium 2-oxo-10-bornanesulfonate (1:1)" RELATED [ChemIDplus:] synonym: "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dibenzyldecahydro-2-oxo-imidazo(4,5-c)thieno(1,2-a)thiolium 2-oxo-10-boranesulfonate" RELATED [ChemIDplus:] synonym: "1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)thiolium 10-camphorsulfonate" RELATED [ChemIDplus:] synonym: "C22H25N2OS.C10H15O4S" RELATED FORMULA [KEGG DRUG:] synonym: "C32H40N2O5S2" RELATED FORMULA [ChEBI:] synonym: "camsilate de trimetaphan" RELATED INN [ChemIDplus:] synonym: "cansilato de trimetafano" RELATED INN [ChemIDplus:] synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "d-3,4-(1',3'-Dibenzyl-2'-ketoimidazolido)-1,2-trimethylenethiophanium d-camphorsulfonate" RELATED [ChemIDplus:] synonym: "InChI=1/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1/fC22H25N2OS.C10H15O4S/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=HALWUDBBYKMYPW-OLPBHKHEDN" RELATED InChIKey [ChEBI:] synonym: "Trimetaphan camphorsulfonate" RELATED [ChemIDplus:] synonym: "trimetaphan camsilate" RELATED INN [KEGG DRUG:] synonym: "Trimetaphan camsilate" RELATED [ChemIDplus:] synonym: "Trimetaphan camsylate" RELATED [ChemIDplus:] synonym: "trimetaphani camsilas" RELATED INN [ChemIDplus:] synonym: "Trimethaphan 10-camphorsulfonate" RELATED [ChemIDplus:] synonym: "Trimethaphan camphorsulfonate" RELATED [ChemIDplus:] synonym: "trimethaphan camphorsulphonate" RELATED [ChEBI:] xref: Beilstein:4114455 "Beilstein Registry Number" xref: ChemIDplus:68-91-7 "CAS Registry Number" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG DRUG:D00612 "KEGG DRUG" is_a: CHEBI:55339 ! camphorsulfonate salt relationship: has_part CHEBI:55407 ! (R)-camphorsulfonate relationship: has_part CHEBI:9728 ! trimethaphan [Term] id: CHEBI:9738 name: trimipramine alt_id: CHEBI:127385 def: "A dibenzoazepine that has formula C20H26N2." [] synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "beta-methylimipramine" RELATED [NIST Chemistry WebBook:] synonym: "C20H26N2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(CN(C)C)CN1c2ccccc2CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "RP-7162" RELATED [NIST Chemistry WebBook:] synonym: "Sapilent" RELATED [ChemIDplus:] synonym: "Trimeprimine" RELATED [ChemIDplus:] synonym: "trimeproprimine" RELATED [NIST Chemistry WebBook:] synonym: "Trimipramine" EXACT [ChemIDplus:] xref: ChemIDplus:1321466 "Beilstein Registry Number" xref: ChemIDplus:739-71-9 "CAS Registry Number" xref: KEGG DRUG:D00394 "KEGG DRUG" xref: NIST Chemistry WebBook:739-71-9 "CAS Registry Number" is_a: CHEBI:36809 ! tricyclic antidepressant is_a: CHEBI:47804 ! dibenzoazepine relationship: has_functional_parent CHEBI:47499 ! imipramine [Term] id: CHEBI:9750 name: Triton X-100 synonym: "InChI=1/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3" RELATED InChI [ChEBI:] synonym: "InChIKey=JYCQQPHGFMYQCF-UHFFFAOYAW" RELATED InChIKey [ChEBI:] is_a: CHEBI:46793 ! poly(ethylene glycol) relationship: has_role CHEBI:38828 ! nonionic surfactant [Term] id: CHEBI:9751 name: tritriacontane def: "An alkane that has formula C33H68." [] synonym: "C33H68" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "CH3-[CH2]31-CH3" RELATED [IUPAC:] synonym: "InChI=1/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SUJUOAZFECLBOA-UHFFFAOYAA" RELATED InChIKey [ChEBI:] synonym: "n-tritriacontane" RELATED [NIST Chemistry WebBook:] synonym: "Tritriacontane" EXACT [KEGG COMPOUND:] xref: Beilstein:1786920 "Beilstein Registry Number" xref: ChemIDplus:630-05-7 "CAS Registry Number" xref: KEGG COMPOUND:630-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C08393 "KEGG COMPOUND" xref: NIST Chemistry WebBook:630-05-7 "CAS Registry Number" is_a: CHEBI:18310 ! alkane [Term] id: CHEBI:9752 name: tritriacontane-16,18-dione synonym: "C33H64O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3" RELATED InChI [ChEBI:] synonym: "InChIKey=BYKYTXUAKJDVPV-UHFFFAOYAB" RELATED InChIKey [ChEBI:] synonym: "N-Tritriacontane-16,18-dione" RELATED [KEGG COMPOUND:] synonym: "tritriacontane-16,18-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Tritriacontane-16,18-dione" EXACT [KEGG COMPOUND:] xref: Beilstein:1890841 "Beilstein Registry Number" xref: ChemIDplus:24514-86-1 "CAS Registry Number" xref: KEGG COMPOUND:24514-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C08394 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:9751 ! tritriacontane [Term] id: CHEBI:9753 name: troglitazone alt_id: CHEBI:100666 alt_id: CHEBI:190011 alt_id: CHEBI:278929 alt_id: CHEBI:324080 synonym: "(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione" RELATED [ChemIDplus:] synonym: "5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc1ccc(CC2SC(=O)NC2=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/f/h25H" RELATED InChI [ChEBI:] synonym: "InChIKey=GXPHKUHSUJUWKP-LNNLXFCOCP" RELATED InChIKey [ChEBI:] synonym: "Rezulin (TN)" RELATED [KEGG DRUG:] synonym: "Romglizone" RELATED [ChemIDplus:] synonym: "troglitazona" RELATED INN [ChEBI:] synonym: "troglitazone" RELATED INN [ChEBI:] synonym: "Troglitazone" EXACT [KEGG DRUG:] synonym: "troglitazonum" RELATED INN [ChEBI:] xref: Beilstein:4338399 "Beilstein Registry Number" xref: ChemIDplus:97322-87-7 "CAS Registry Number" xref: DrugBank:DB00197 "DrugBank" xref: KEGG DRUG:97322-87-7 "CAS Registry Number" xref: KEGG DRUG:D00395 "KEGG DRUG" xref: Patent:US4572912 "Patent" is_a: CHEBI:23230 ! chromanes is_a: CHEBI:48891 ! thiazolidinone relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35526 ! hypoglycemic drug relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35623 ! anticonvulsant [Term] id: CHEBI:9754 name: tris def: "A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 degreeC; pKa = 7.82 at 37 degreeC." [] synonym: "1,1,1-tris(hydroxymethyl)methanamine" RELATED [NIST Chemistry WebBook:] synonym: "2-Amino-2-(hydroxymethyl)-1,3-propanediol" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "aminotris(hydroxymethyl)methane" RELATED [ChemIDplus:] synonym: "C4H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2" RELATED InChI [ChEBI:] synonym: "InChIKey=LENZDBCJOHFCAS-UHFFFAOYAN" RELATED InChIKey [ChEBI:] synonym: "NC(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "THAM" RELATED [ChemIDplus:] synonym: "Tris" EXACT [ChemIDplus:] synonym: "Tris amino" RELATED [NIST Chemistry WebBook:] synonym: "Tris base" RELATED [NIST Chemistry WebBook:] synonym: "Tris buffer" RELATED [ChemIDplus:] synonym: "tris(hydroxymethyl)aminomethane" RELATED [ChemIDplus:] synonym: "Tris-base" RELATED [ChemIDplus:] synonym: "Trometamol" RELATED [KEGG COMPOUND:] synonym: "Tromethamine" RELATED [KEGG COMPOUND:] xref: Beilstein:741883 "Beilstein Registry Number" xref: ChemIDplus:77-86-1 "CAS Registry Number" xref: Gmelin:217857 "Gmelin Registry Number" xref: KEGG COMPOUND:77-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C07182 "KEGG COMPOUND" xref: NIST Chemistry WebBook:77-86-1 "CAS Registry Number" is_a: CHEBI:27136 ! triol relationship: has_role CHEBI:35225 ! buffer relationship: is_conjugate_base_of CHEBI:46097 ! Htris [Term] id: CHEBI:9774 name: tubocurarine alt_id: CHEBI:178834 alt_id: CHEBI:303627 def: "A benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare." [] synonym: "(+)-tubocurarine" RELATED [ChemIDplus:] synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium" RELATED [ChemIDplus:] synonym: "[H][C@]12Cc3ccc(Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CCN2C)cc7OC)c6)c45)cc3" RELATED SMILES [ChEBI:] synonym: "C37H41N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "d-tubocurarine" RELATED [ChEBI:] synonym: "InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1/fC37H41N2O6/h40-41H/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=JFJZZMVDLULRGK-PQZLGKJWDW" RELATED InChIKey [ChEBI:] synonym: "Tubocurarin" RELATED [ChemIDplus:] synonym: "Tubocurarine" EXACT [KEGG COMPOUND:] xref: Beilstein:3898737 "Beilstein Registry Number" xref: ChemIDplus:57-95-4 "CAS Registry Number" xref: CiteXplore:2215478 "PubMed citation" xref: CiteXplore:6196640 "PubMed citation" xref: KEGG COMPOUND:C07547 "KEGG COMPOUND" is_a: CHEBI:22750 ! benzylisoquinoline alkaloid relationship: has_parent_hydride CHEBI:36327 ! tubocuraran [Term] id: CHEBI:9775 name: tubulosine alt_id: CHEBI:565123 alt_id: CHEBI:581867 alt_id: CHEBI:622254 synonym: "10,11-dimethoxytubulosan-8'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccc(O)cc32)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC" RELATED SMILES [ChEBI:] synonym: "C29H37N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=JRVWIILYWSBUMC-PRUVNFMMBU" RELATED InChIKey [ChEBI:] synonym: "Tubulosine" EXACT [KEGG COMPOUND:] xref: Beilstein:772464 "Beilstein Registry Number" xref: ChemIDplus:2632-29-3 "CAS Registry Number" xref: KEGG COMPOUND:2632-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C09248 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36379 ! tubulosan [Term] id: CHEBI:9776 name: tulipinolide def: "A germacranolide sesqiterpene lactone, based on a 2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl skeleton." [] synonym: "(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H]1C\\C(C)=C\\CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12" RELATED SMILES [ChEBI:] synonym: "epitulipinolide" RELATED [ChemIDplus:] synonym: "InChI=1/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=UPNVKIZABMRHNR-DUUXJKDPBQ" RELATED InChIKey [ChEBI:] synonym: "Tulipinolide" EXACT [KEGG COMPOUND:] xref: Beilstein:1626295 "Beilstein Registry Number" xref: CiteXplore:6476889 "PubMed citation" xref: KEGG COMPOUND:24164-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C09564 "KEGG COMPOUND" is_a: CHEBI:37667 ! sesquiterpene lactone [Term] id: CHEBI:978 name: 2-(1-hydroxyethyl)thiamine diphosphate def: "A thiamine phosphate that has formula C14H23N4O8P2S." [] synonym: "2-(alpha-Hydroxyethyl)thiamine diphosphate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyethyl-ThPP" RELATED [KEGG COMPOUND:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N4O8P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1/fC14H23N4O8P2S/h20-21,23H,15H2/q+1" RELATED InChI [ChEBI:] synonym: "InChIKey=RRUVJGASJONMDY-KQBGNTIMCF" RELATED InChIKey [ChEBI:] xref: KEGG COMPOUND:C05125 "KEGG COMPOUND" is_a: CHEBI:26945 ! thiamine phosphate [Term] id: CHEBI:98 name: (S)-linalool def: "A linalool that has formula C10H18O." [] synonym: "(+)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(3S)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(3S)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(S)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(S)-Linalol" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=CCC[C@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=CDOSHBSSFJOMGT-SNVBAGLBBB" RELATED InChIKey [ChEBI:] xref: Beilstein:1721486 "Beilstein Registry Number" xref: ChemIDplus:126-90-9 "CAS Registry Number" xref: KEGG COMPOUND:126-90-9 "CAS Registry Number" xref: KEGG COMPOUND:C11389 "KEGG COMPOUND" xref: NIST Chemistry WebBook:126-90-9 "CAS Registry Number" is_a: CHEBI:17580 ! linalool relationship: is_enantiomer_of CHEBI:28 ! (R)-linalool [Term] id: CHEBI:9837 name: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-alpha-glutamyl-L-lysine def: "A UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine that has formula C34H55N7O24P2." [] synonym: "C34H55N7O24P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1/f/h36-40,45,53,56,58H" RELATED InChI [ChEBI:] synonym: "InChIKey=RLNOPSGEZLGFAH-IUVVDHASDG" RELATED InChIKey [ChEBI:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04700 "KEGG COMPOUND" is_a: CHEBI:28289 ! UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine relationship: has_functional_parent CHEBI:46143 ! UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid [Term] id: CHEBI:9859 name: umbelliferose def: "A trisaccharide that has formula C18H32O16." [] synonym: "alpha-D-Galp-(1->2)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=LNRUEZIDUKQGRH-YZUCMPLFBN" RELATED InChIKey [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "Umbelliferose" EXACT [KEGG COMPOUND:] xref: Beilstein:1411190 "Beilstein Registry Number" xref: KEGG COMPOUND:546-60-1 "CAS Registry Number" xref: KEGG COMPOUND:C08251 "KEGG COMPOUND" is_a: CHEBI:27150 ! trisaccharide [Term] id: CHEBI:9884 name: 5-[bis(2-chloroethyl)amino]uracil alt_id: CHEBI:518344 def: "A nitrogen mustard that has formula C8H11Cl2N3O2." [] synonym: "5-(di-2-chloroethyl)aminouracil" RELATED [ChemIDplus:] synonym: "5-[bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-[bis(2-chloroethyl)amino]pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[bis(2-chloroethyl)amino]uracil" EXACT [NIST Chemistry WebBook:] synonym: "5-[di(beta-chloroethyl)amino]uracil" RELATED [NIST Chemistry WebBook:] synonym: "5-aminouracil mustard" RELATED [ChemIDplus:] synonym: "5-N,N-bis(2-chloroethyl)aminouracil" RELATED [ChemIDplus:] synonym: "aminouracil mustard" RELATED [ChemIDplus:] synonym: "C8H11Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCN(CCCl)c1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)/f/h11-12H" RELATED InChI [ChEBI:] synonym: "InChIKey=IDPUKCWIGUEADI-WYCIUFAECJ" RELATED InChIKey [ChEBI:] synonym: "Uracil mustard" RELATED [KEGG COMPOUND:] synonym: "uracil nitrogen mustard" RELATED [ChemIDplus:] xref: ChemIDplus:66-75-1 "CAS Registry Number" xref: KEGG COMPOUND:66-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C11686 "KEGG COMPOUND" xref: NIST Chemistry WebBook:66-75-1 "CAS Registry Number" is_a: CHEBI:22532 ! aminouracil is_a: CHEBI:37598 ! nitrogen mustard [Term] id: CHEBI:9889 name: urea-1-carboxylic acid def: "An urea that has formula C2H4N2O3." [] synonym: "(aminocarbonyl)carbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Allophanate" RELATED [KEGG COMPOUND:] synonym: "allophanic acid" RELATED [UniProt:] synonym: "Allophanic acid" RELATED [KEGG COMPOUND:] synonym: "C2H4N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/f/h4,6H,3H2" RELATED InChI [ChEBI:] synonym: "InChIKey=AVWRKZWQTYIKIY-VXTKBKAWCR" RELATED InChIKey [ChEBI:] synonym: "NC(=O)NC(O)=O" RELATED SMILES [ChEBI:] synonym: "Urea-1-carboxylate" RELATED [KEGG COMPOUND:] xref: Beilstein:1756623 "Beilstein Registry Number" xref: ChemIDplus:625-78-5 "CAS Registry Number" xref: KEGG COMPOUND:C01010 "KEGG COMPOUND" is_a: CHEBI:47857 ! ureas relationship: is_conjugate_acid_of CHEBI:15832 ! urea-1-carboxylate [Term] id: CHEBI:9907 name: ursodeoxycholic acid alt_id: CHEBI:363254 alt_id: CHEBI:542013 def: "A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones." [] synonym: "(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "Actigall" RELATED [ChemIDplus:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] synonym: "InChIKey=RUDATBOHQWOJDD-QERVUZFQDS" RELATED InChIKey [ChEBI:] synonym: "Ursodeoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "Ursodiol" RELATED [KEGG COMPOUND:] xref: ChemIDplus:128-13-2 "CAS Registry Number" xref: ChemIDplus:3219888 "Beilstein Registry Number" xref: KEGG COMPOUND:128-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C07880 "KEGG COMPOUND" xref: KEGG DRUG:D00734 "KEGG DRUG" xref: LIPID MAPS:LMST04010033 "LIPID MAPS instance" is_a: CHEBI:23775 ! dihydroxy-5beta-cholanic acid is_a: CHEBI:3098 ! bile acid [Term] id: CHEBI:9908 name: ursolic acid alt_id: CHEBI:301200 alt_id: CHEBI:414874 alt_id: CHEBI:605522 synonym: "(3beta)-3-hydroxyurs-12-en-28-oic acid" RELATED [ChemIDplus:] synonym: "3beta-hydroxyurs-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1/f/h32H" RELATED InChI [ChEBI:] synonym: "InChIKey=WCGUUGGRBIKTOS-ASAZNSCMDP" RELATED InChIKey [ChEBI:] synonym: "malol" RELATED [ChemIDplus:] synonym: "prunol" RELATED [ChemIDplus:] synonym: "Ursolic acid" EXACT [KEGG COMPOUND:] synonym: "urson" RELATED [ChemIDplus:] xref: Beilstein:2228563 "Beilstein Registry Number" xref: ChemIDplus:77-52-1 "CAS Registry Number" xref: KEGG COMPOUND:77-52-1 "CAS Registry Number" xref: KEGG COMPOUND:C08988 "KEGG COMPOUND" is_a: CHEBI:25872 ! pentacyclic triterpenoid relationship: has_parent_hydride CHEBI:35711 ! ursane [Term] id: CHEBI:991 name: 2-amino-2-methylpropane-1,3-diol def: "An aminodiol that has formula C4H11NO2." [] synonym: "1,1-di(hydroxymethyl)ethylamine" RELATED [ChemIDplus:] synonym: "2-Amino-2-methyl-1,3-propandiol" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-methyl-1,3-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "2-amino-2-methylpropane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminomethyl propanediol" RELATED [KEGG COMPOUND:] synonym: "AMPD" RELATED [ChemIDplus:] synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3" RELATED InChI [ChEBI:] synonym: "InChIKey=UXFQFBNBSPQBJW-UHFFFAOYAW" RELATED InChIKey [ChEBI:] synonym: "isobutandiol-2-amine" RELATED [ChemIDplus:] synonym: "pentaerythritol dichlorohydrin" RELATED [ChemIDplus:] xref: Beilstein:635708 "Beilstein Registry Number" xref: ChemIDplus:115-69-5 "CAS Registry Number" xref: Gmelin:2583 "Gmelin Registry Number" xref: KEGG COMPOUND:115-69-5 "CAS Registry Number" xref: KEGG COMPOUND:C11260 "KEGG COMPOUND" xref: NIST Chemistry WebBook:115-69-5 "CAS Registry Number" is_a: CHEBI:22501 ! aminodiol [Term] id: CHEBI:9925 name: sodium valproate alt_id: CHEBI:101991 def: "An organic sodium salt that has formula C8H15O2Na." [] synonym: "2-Propylvaleric acid sodium salt" RELATED [KEGG COMPOUND:] synonym: "[Na+].CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "C8H15O2Na" RELATED FORMULA [ChEBI:] synonym: "Depakene" RELATED [KEGG COMPOUND:] synonym: "Epilim" RELATED [ChemIDplus:] synonym: "InChI=1/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1/fC8H15O2.Na/q-1;m" RELATED InChI [ChEBI:] synonym: "InChIKey=AEQFSUDEHCCHBT-SKMAPJTGCG" RELATED InChIKey [ChEBI:] synonym: "sodium 2-propylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Valproate sodium" RELATED [KEGG COMPOUND:] xref: ChemIDplus:1069-66-5 "CAS Registry Number" is_a: CHEBI:38700 ! organic sodium salt relationship: has_functional_parent CHEBI:39867 ! valproic acid [Term] id: CHEBI:9927 name: valsartan def: "A biphenylyltetrazole that has formula C24H29N5O3." [] synonym: "(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine" RELATED [IUPHAR:] synonym: "C24H29N5O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "Diovan" RELATED [KEGG DRUG:] synonym: "InChI=1/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1/f/h25,31H" RELATED InChI [ChEBI:] synonym: "InChIKey=ACWBQPMHZXGDFX-XGLYSIDGDV" RELATED InChIKey [ChEBI:] synonym: "N-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine" RELATED [ChemIDplus:] synonym: "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine" RELATED [IUPAC:] synonym: "valsartan" RELATED INN [ChemIDplus:] xref: Beilstein:7754038 "Beilstein Registry Number" xref: ChemIDplus:137862-53-4 "CAS Registry Number" xref: DrugBank:DB00177 "DrugBank" xref: KEGG DRUG:D00400 "KEGG DRUG" xref: Patent:EP443983 "Patent" xref: Patent:US5399578 "Patent" is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive drug [Term] id: CHEBI:9937 name: vasopressin def: "A cyclic nonapeptide hormone found in most mammals. Synthesised in the hypothalamus and stored in the post-pituitary, it plays a key role in homeostasis, particularly in regulating the body's water content. Together with the similar neuropeptide oxytocin, it is believed to influence social cognition and behaviour." [] synonym: "ADH" RELATED [KEGG COMPOUND:] synonym: "Antidiuretic hormone" RELATED [KEGG COMPOUND:] synonym: "arginine vasopressin" RELATED [ChEBI:] synonym: "argipressin" RELATED [ChEBI:] synonym: "AVP" RELATED [ChEBI:] synonym: "beta-Hypophamine" RELATED [ChemIDplus:] synonym: "C46H65N15O12S2.C46H65N13O12S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Inyectable de vasopresina" RELATED INN [ChemIDplus:] synonym: "Solute injectable de vasopressine" RELATED INN [ChemIDplus:] synonym: "Vasopressin" EXACT [KEGG COMPOUND:] synonym: "Vasopressini injectio" RELATED INN [ChemIDplus:] synonym: "VP" RELATED [KEGG COMPOUND:] xref: ChemIDplus:11000-17-2 "CAS Registry Number" xref: CiteXplore:18988842 "PubMed citation" xref: CiteXplore:20445498 "PubMed citation" xref: KEGG COMPOUND:C00840 "KEGG COMPOUND" xref: KEGG DRUG:D00101 "KEGG DRUG" is_a: CHEBI:24533 ! heterodetic cyclic peptide is_a: CHEBI:25905 ! peptide hormone [Term] id: CHEBI:9939 name: vecuronium def: "A 5alpha androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents." [] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "C34H57N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=BGSZAXLLHYERSY-XQIGCQGXBB" RELATED InChIKey [ChEBI:] xref: Beilstein:7173466 "Beilstein Registry Number" xref: ChemIDplus:86029-43-8 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: DrugBank:DB01339 "DrugBank" xref: KEGG COMPOUND:C07553 "KEGG COMPOUND" is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:35509 ! androstane is_a: CHEBI:36835 ! 3alpha-hydroxy steroid relationship: has_parent_hydride CHEBI:28859 ! 5alpha-androstane relationship: has_role CHEBI:48878 ! nicotinic antagonist relationship: has_role CHEBI:51372 ! neuromuscular agent [Term] id: CHEBI:994 name: cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate def: "A 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate that has formula C7H5NO5." [] synonym: "(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO5" RELATED FORMULA [ChEBI:] synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,5-4-/fC7H5NO5/q-2" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-ZCVUBMFHDH" RELATED InChIKey [ChEBI:] synonym: "N\\C(C([O-])=O)=C(\\C=C/C=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: Beilstein:10167875 "Beilstein Registry Number" is_a: CHEBI:29044 ! 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate relationship: is_conjugate_base_of CHEBI:995 ! cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid [Term] id: CHEBI:9940 name: vecuronium bromide def: "The bromide salt of a 5alpha androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents." [] synonym: "(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate" RELATED [ChemIDplus:] synonym: "[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "bromure de vecuronium" RELATED INN [ChemIDplus:] synonym: "bromuro de vecuronio" RELATED INN [ChemIDplus:] synonym: "C34H57BrN2O4" RELATED FORMULA [ChEBI:] synonym: "C34H57N2O4.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1/fC34H57N2O4.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] synonym: "InChIKey=VEPSYABRBFXYIB-UIZXJRRODF" RELATED InChIKey [ChEBI:] synonym: "vecuronii bromidum" RELATED INN [ChemIDplus:] synonym: "vecuronium bromide" RELATED INN [KEGG DRUG:] xref: Beilstein:7164568 "Beilstein Registry Number" xref: ChemIDplus:50700-72-6 "CAS Registry Number" xref: CiteXplore:17667569 "PubMed citation" xref: DrugBank:50700-72-6 "CAS Registry Number" xref: DrugBank:DB01339 "DrugBank" xref: KEGG DRUG:50700-72-6 "CAS Registry Number" xref: KEGG DRUG:D00767 "KEGG DRUG" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:48369 ! organic bromide salt relationship: has_functional_parent CHEBI:28859 ! 5alpha-androstane relationship: has_part CHEBI:9939 ! vecuronium relationship: has_role CHEBI:48878 ! nicotinic antagonist relationship: has_role CHEBI:51372 ! neuromuscular agent [Term] id: CHEBI:9943 name: venlafaxine alt_id: CHEBI:127278 def: "A cyclohexanol that has formula C17H27NO2." [] synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "Elafax" RELATED [ChemIDplus:] synonym: "InChI=1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" RELATED InChI [ChEBI:] synonym: "InChIKey=PNVNVHUZROJLTJ-UHFFFAOYAJ" RELATED InChIKey [ChEBI:] synonym: "venlafaxina" RELATED INN [WHO MedNet:] synonym: "venlafaxine" RELATED INN [ChemIDplus:] synonym: "venlafaxine" RELATED INN [WHO MedNet:] synonym: "Venlafaxine" EXACT [KEGG COMPOUND:] synonym: "venlafaxinum" RELATED INN [WHO MedNet:] xref: Beilstein:4234848 "Beilstein Registry Number" xref: ChemIDplus:93413-69-5 "CAS Registry Number" xref: DrugBank:DB00285 "DrugBank" xref: KEGG COMPOUND:93413-69-5 "CAS Registry Number" xref: KEGG COMPOUND:C07187 "KEGG COMPOUND" is_a: CHEBI:23480 ! cyclohexanols is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:51039 ! dopamine uptake inhibitors [Term] id: CHEBI:9944 name: venlafaxine hydrochloride def: "A hydrochloride that has formula C17H27NO2.HCl." [] synonym: "(+-)-1-(alpha-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride" RELATED [ChemIDplus:] synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "[H+].[Cl-].COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2" RELATED SMILES [ChEBI:] synonym: "C17H27NO2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "InChI=1/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H/fC17H27NO2.Cl.H/h;1h;/q;-1;+1" RELATED InChI [ChEBI:] synonym: "InChIKey=QYRYFNHXARDNFZ-GWWGFTPOCM" RELATED InChIKey [ChEBI:] synonym: "Venlafaxine HCl" RELATED [ChemIDplus:] synonym: "Wy 45030" RELATED [ChemIDplus:] xref: Beilstein:4240401 "Beilstein Registry Number" xref: ChemIDplus:99300-78-4 "CAS Registry Number" xref: DrugBank:DB00285 "DrugBank" xref: KEGG DRUG:D00821 "KEGG DRUG" is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:9943 ! venlafaxine [Term] id: CHEBI:9947 name: veracevine synonym: "4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" RELATED [ChemIDplus:] synonym: "4alpha,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@@]6(O)[C@@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O" RELATED SMILES [ChEBI:] synonym: "C27H43NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-" RELATED [KEGG COMPOUND:] synonym: "InChI=1/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MZHXYVMEVBEFAL-XXFAKQOHBG" RELATED InChIKey [ChEBI:] synonym: "Protocevin" RELATED [ChemIDplus:] synonym: "Protocevine" RELATED [ChemIDplus:] synonym: "Veracevin" RELATED [ChemIDplus:] synonym: "Veracevine" EXACT [KEGG COMPOUND:] xref: Beilstein:99117 "Beilstein Registry Number" xref: ChemIDplus:5876-23-3 "CAS Registry Number" xref: KEGG COMPOUND:5876-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C10828 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35651 ! cevane [Term] id: CHEBI:9948 name: verapamil alt_id: CHEBI:101219 def: "An L-type calcium channel blocker of the phenylalkylamine class." [] synonym: "2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H38N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3" RELATED InChI [ChEBI:] synonym: "InChIKey=SGTNSNPWRIOYBX-UHFFFAOYAY" RELATED InChIKey [ChEBI:] synonym: "Verapamil" EXACT [KEGG COMPOUND:] synonym: "verapamil" RELATED INN [ChemIDplus:] synonym: "verapamilo" RELATED INN [ChemIDplus:] synonym: "verapamilum" RELATED INN [ChemIDplus:] xref: Beilstein:2825000 "Beilstein Registry Number" xref: ChemIDplus:52-53-9 "CAS Registry Number" xref: DrugBank:DB00661 "DrugBank" xref: KEGG COMPOUND:52-53-9 "CAS Registry Number" xref: KEGG COMPOUND:C07188 "KEGG COMPOUND" xref: KEGG DRUG:D02356 "KEGG DRUG" is_a: CHEBI:23424 ! cyanides is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:38215 ! calcium channel blocker [Term] id: CHEBI:995 name: cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid def: "A 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid that has formula C7H7NO5." [] synonym: "(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-carboxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C7H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-/f/h10,12H" RELATED InChI [ChEBI:] synonym: "InChIKey=KACPVQQHDVBVFC-UXTXMXJTDS" RELATED InChIKey [ChEBI:] synonym: "N\\C(C(O)=O)=C(\\C=C/C=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04409 "KEGG COMPOUND" is_a: CHEBI:19448 ! 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid relationship: is_conjugate_acid_of CHEBI:994 ! cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate [Term] id: CHEBI:9951 name: veratramine alt_id: CHEBI:562884 synonym: "(3beta,23beta)-14,15,16,17-tetradehydroveratraman-3,23-diol" RELATED [ChemIDplus:] synonym: "(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]1(NC[C@@H](C)C[C@H]1O)[C@@H](C)c1ccc2c(C[C@@]3([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]32C)c1C" RELATED SMILES [ChEBI:] synonym: "C27H39NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=MALFODICFSIXPO-KFKQDBFTBV" RELATED InChIKey [ChEBI:] synonym: "Veratramine" EXACT [KEGG COMPOUND:] xref: Beilstein:55515 "Beilstein Registry Number" xref: ChemIDplus:60-70-8 "CAS Registry Number" xref: KEGG COMPOUND:60-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C10829 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36374 ! veratraman [Term] id: CHEBI:9978 name: vidarabine monohydrate is_a: CHEBI:45327 ! adenine arabinoside [Term] id: CHEBI:9980 name: vignafuran is_a: CHEBI:38830 ! 1-benzofurans [Term] id: CHEBI:9984 name: vincaleukoblastine sulfate alt_id: CHEBI:465103 def: "An alkaloid sulfate salt that has formula C46H60N4O13S." [] synonym: "C46H58N4O9.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C46H60N4O13S" RELATED FORMULA [ChEBI:] synonym: "Exal (TN)" RELATED [KEGG DRUG:] synonym: "InChI=1/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1/f/h;1-2H" RELATED InChI [ChEBI:] synonym: "InChIKey=KDQAABAKXDWYSZ-FBNHMSGIDN" RELATED InChIKey [ChEBI:] synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "Velban (TN)" RELATED [KEGG DRUG:] synonym: "Vinblastine 5" RELATED [ChemIDplus:] synonym: "Vinblastine sulfate" RELATED [KEGG COMPOUND:] synonym: "vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "VLB monosulfate" RELATED [ChemIDplus:] xref: ChemIDplus:143-67-9 "CAS Registry Number" xref: KEGG COMPOUND:143-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C11626 "KEGG COMPOUND" xref: KEGG DRUG:D01068 "KEGG DRUG" is_a: CHEBI:38013 ! alkaloid sulfate salt relationship: has_functional_parent CHEBI:27375 ! vincaleukoblastine [Term] id: CHEBI:9985 name: vincamine def: "A vinca alkaloid that has formula C21H26N2O3." [] synonym: "(+)-Vincamine" RELATED [ChemIDplus:] synonym: "[H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "InChI=1/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1" RELATED InChI [ChEBI:] synonym: "InChIKey=RXPRRQLKFXBCSJ-GIVPXCGWBD" RELATED InChIKey [ChEBI:] synonym: "methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl vincaminate" RELATED [ChemIDplus:] synonym: "Pervincamine" RELATED [ChemIDplus:] synonym: "Vincamidol" RELATED [ChemIDplus:] synonym: "Vincamine" EXACT [KEGG COMPOUND:] xref: Beilstein:52767 "Beilstein Registry Number" xref: ChemIDplus:1617-90-9 "CAS Registry Number" xref: KEGG COMPOUND:1617-90-9 "CAS Registry Number" xref: KEGG COMPOUND:C09251 "KEGG COMPOUND" is_a: CHEBI:27288 ! vinca alkaloid is_a: CHEBI:38481 ! alkaloid ester relationship: has_functional_parent CHEBI:35644 ! eburnamenine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive drug [Typedef] id: has_functional_parent name: has functional parent [Typedef] id: has_parent_hydride name: has parent hydride [Typedef] id: has_part name: has part is_transitive: true [Typedef] id: has_role name: has role [Typedef] id: is_conjugate_acid_of name: is conjugate acid of is_cyclic: true [Typedef] id: is_conjugate_base_of name: is conjugate base of is_cyclic: true [Typedef] id: is_enantiomer_of name: is enantiomer of is_cyclic: true [Typedef] id: is_substituent_group_from name: is substituent group from [Typedef] id: is_tautomer_of name: is tautomer of is_cyclic: true is_transitive: true